REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2o1u_1_A DATA FIRST_RESID 85 DATA SEQUENCE MMKLIINSLY KNKEIFLREL ISNASDALDK IRLISLTDEN ALAGNEELTV DATA SEQUENCE KIKCDKEKNL LHVTDTGVGM TREELVKNLG TXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXVGFYSAFL VADKVIVTSK HNNDTQHIWE SDSNEFSVIA DATA SEQUENCE DPRGNTLGRG TTITLVLKEE ASDYLELDTI KNLVKKYSQF INFPIYVWSS DATA SEQUENCE KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXVWDWE DATA SEQUENCE LMNDIKPIWQ RPSKEVEDDE YKAFYKSFSK ESDDPMAYIH FTAEGEVTFK DATA SEQUENCE SILFVPTSAP RXXXXXXXXX XXXYIKLYVR RVFITDDFHD MMPKYLNFVK DATA SEQUENCE GVVDSDDLPL NVSRETLQQH KLLKVIRKKL VRKTLDMIKK IADEKYNDTF DATA SEQUENCE WKEFGTNIKL GVIEDHSNRT RLAKLLRFQS SHHPSDITSL DQYVERMKEK DATA SEQUENCE QDKIYFMAGS SRKEAESSPF VERLLKKGYE VIYLTEPVDE YCIQALPEFD DATA SEQUENCE GKRFQNVAKE GVKFDESEKT KESREAIEKE FEPLLNWMKD KALKDKIEKA DATA SEQUENCE VVSQRLTESP CALVASQYGW SGNMERIMKA QAYQTGKDIS TNYYASQKKT DATA SEQUENCE FEINPRHPLI KDMLRRVKED EDDKTVSDLA VVLFETATLR SGYLLPDTKA DATA SEQUENCE YGDRIERMLR LSLNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 85 M HA 0.000 nan 4.480 nan 0.000 0.227 85 M C 0.000 176.244 176.300 -0.093 0.000 1.140 85 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 85 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 86 M N 0.896 120.445 119.600 -0.085 0.000 2.094 86 M HA 0.079 4.561 4.480 0.003 0.000 0.256 86 M C 2.001 178.256 176.300 -0.075 0.000 1.096 86 M CA 2.218 57.456 55.300 -0.105 0.000 1.133 86 M CB -0.025 32.526 32.600 -0.082 0.000 1.284 86 M HN 0.856 nan 8.290 nan 0.000 0.424 87 K N 0.767 121.140 120.400 -0.045 0.000 2.446 87 K HA 0.233 4.555 4.320 0.003 0.000 0.203 87 K C 0.448 177.042 176.600 -0.010 0.000 1.027 87 K CA 0.108 56.384 56.287 -0.019 0.000 1.166 87 K CB -0.139 32.352 32.500 -0.014 0.000 0.869 87 K HN 0.355 nan 8.250 nan 0.000 0.504 88 L N 1.055 122.268 121.223 -0.017 0.000 2.928 88 L HA 0.329 4.671 4.340 0.003 0.000 0.246 88 L C 1.075 177.947 176.870 0.004 0.000 1.239 88 L CA -0.103 54.732 54.840 -0.008 0.000 1.035 88 L CB -0.069 41.981 42.059 -0.016 0.000 1.360 88 L HN 0.233 nan 8.230 nan 0.000 0.529 89 I N -1.035 119.543 120.570 0.014 0.000 4.124 89 I HA 0.001 4.173 4.170 0.003 0.000 0.311 89 I C 2.081 178.237 176.117 0.066 0.000 1.259 89 I CA 0.297 61.619 61.300 0.036 0.000 1.315 89 I CB 0.465 38.483 38.000 0.030 0.000 1.223 89 I HN 0.138 nan 8.210 nan 0.000 0.441 90 I N 1.559 122.169 120.570 0.067 0.000 2.264 90 I HA -0.310 3.862 4.170 0.003 0.000 0.248 90 I C 2.221 178.399 176.117 0.101 0.000 1.111 90 I CA 1.599 62.951 61.300 0.086 0.000 1.382 90 I CB -0.471 37.572 38.000 0.073 0.000 1.060 90 I HN 0.315 nan 8.210 nan 0.000 0.418 91 N N 0.504 119.243 118.700 0.066 0.000 2.376 91 N HA -0.102 4.639 4.740 0.003 0.000 0.177 91 N C 1.862 177.447 175.510 0.126 0.000 1.024 91 N CA 1.335 54.413 53.050 0.046 0.000 0.893 91 N CB 0.014 38.480 38.487 -0.035 0.000 0.980 91 N HN 0.330 nan 8.380 nan 0.000 0.439 92 S N -0.873 114.894 115.700 0.112 0.000 2.522 92 S HA 0.097 4.569 4.470 0.003 0.000 0.227 92 S C 1.053 175.744 174.600 0.151 0.000 0.986 92 S CA 0.279 58.553 58.200 0.124 0.000 0.929 92 S CB 0.009 63.252 63.200 0.071 0.000 0.769 92 S HN 0.249 nan 8.310 nan 0.000 0.529 93 L N 1.342 122.662 121.223 0.163 0.000 3.255 93 L HA 0.376 4.717 4.340 0.003 0.000 0.293 93 L C 0.730 177.694 176.870 0.155 0.000 1.302 93 L CA -0.438 54.478 54.840 0.127 0.000 0.977 93 L CB 0.255 42.370 42.059 0.093 0.000 1.390 93 L HN 0.462 nan 8.230 nan 0.000 0.588 94 Y N -1.867 118.461 120.300 0.047 0.000 2.544 94 Y HA 0.080 4.632 4.550 0.003 0.000 0.286 94 Y C 2.092 178.027 175.900 0.058 0.000 1.141 94 Y CA 0.411 58.541 58.100 0.050 0.000 1.299 94 Y CB 0.061 38.545 38.460 0.039 0.000 1.030 94 Y HN 0.039 nan 8.280 nan 0.000 0.543 95 K N 1.619 121.759 120.400 -0.434 0.000 1.992 95 K HA -0.018 4.304 4.320 0.003 0.000 0.210 95 K C 0.023 176.546 176.600 -0.130 0.000 1.036 95 K CA 1.226 57.266 56.287 -0.412 0.000 0.946 95 K CB -0.382 31.956 32.500 -0.271 0.000 0.742 95 K HN 0.204 nan 8.250 nan 0.000 0.442 96 N N 1.767 120.442 118.700 -0.041 0.000 2.819 96 N HA -0.001 4.741 4.740 0.003 0.000 0.284 96 N C 0.060 175.601 175.510 0.052 0.000 1.196 96 N CA 0.183 53.245 53.050 0.021 0.000 1.114 96 N CB 0.390 38.891 38.487 0.024 0.000 1.437 96 N HN 0.369 nan 8.380 nan 0.000 0.518 97 K N 0.329 120.779 120.400 0.085 0.000 2.242 97 K HA -0.015 4.306 4.320 0.003 0.000 0.200 97 K C 1.056 177.787 176.600 0.218 0.000 1.050 97 K CA 0.505 56.876 56.287 0.141 0.000 0.981 97 K CB 0.140 32.736 32.500 0.160 0.000 0.795 97 K HN 0.368 nan 8.250 nan 0.000 0.477 98 E N 2.346 122.677 120.200 0.218 0.000 2.358 98 E HA -0.092 4.260 4.350 0.003 0.000 0.195 98 E C 1.993 178.529 176.600 -0.107 0.000 1.010 98 E CA 0.597 57.132 56.400 0.226 0.000 0.856 98 E CB -0.588 29.287 29.700 0.292 0.000 0.795 98 E HN 0.627 nan 8.360 nan 0.000 0.504 99 I N -0.287 120.174 120.570 -0.182 0.000 3.083 99 I HA -0.105 4.067 4.170 0.003 0.000 0.273 99 I C 2.194 178.101 176.117 -0.351 0.000 1.297 99 I CA 0.358 61.393 61.300 -0.442 0.000 1.452 99 I CB -0.782 37.074 38.000 -0.239 0.000 1.078 99 I HN 0.068 nan 8.210 nan 0.000 0.484 100 F N 1.048 120.835 119.950 -0.271 0.000 2.161 100 F HA -0.178 4.350 4.527 0.003 0.000 0.300 100 F C 1.930 177.579 175.800 -0.251 0.000 1.089 100 F CA 1.333 59.191 58.000 -0.236 0.000 1.282 100 F CB -0.835 38.019 39.000 -0.243 0.000 1.010 100 F HN 0.155 nan 8.300 nan 0.000 0.485 101 L N 1.120 121.408 121.223 -1.558 0.000 2.044 101 L HA -0.009 4.333 4.340 0.003 0.000 0.205 101 L C 2.817 179.351 176.870 -0.559 0.000 1.075 101 L CA 1.641 55.776 54.840 -1.174 0.000 0.747 101 L CB -0.970 40.393 42.059 -1.160 0.000 0.903 101 L HN 0.258 nan 8.230 nan 0.000 0.435 102 R N -0.491 119.675 120.500 -0.557 0.000 2.103 102 R HA -0.194 4.147 4.340 0.003 0.000 0.242 102 R C 2.000 178.186 176.300 -0.190 0.000 1.142 102 R CA 1.784 57.691 56.100 -0.320 0.000 0.960 102 R CB -0.220 29.812 30.300 -0.446 0.000 0.858 102 R HN 0.424 nan 8.270 nan 0.000 0.439 103 E N 0.501 120.576 120.200 -0.209 0.000 2.204 103 E HA -0.160 4.192 4.350 0.003 0.000 0.195 103 E C 2.050 178.603 176.600 -0.079 0.000 0.990 103 E CA 0.924 57.261 56.400 -0.105 0.000 0.821 103 E CB -0.022 29.634 29.700 -0.075 0.000 0.750 103 E HN 0.469 nan 8.360 nan 0.000 0.477 104 L N 0.262 121.406 121.223 -0.132 0.000 2.162 104 L HA -0.053 4.289 4.340 0.003 0.000 0.205 104 L C 2.290 179.120 176.870 -0.067 0.000 1.086 104 L CA 0.303 55.093 54.840 -0.084 0.000 0.778 104 L CB -0.264 41.729 42.059 -0.110 0.000 0.928 104 L HN 0.078 nan 8.230 nan 0.000 0.446 105 I N -0.366 120.151 120.570 -0.089 0.000 2.226 105 I HA -0.251 3.921 4.170 0.003 0.000 0.245 105 I C 2.803 178.906 176.117 -0.023 0.000 1.100 105 I CA 1.337 62.607 61.300 -0.049 0.000 1.374 105 I CB -1.329 36.650 38.000 -0.035 0.000 1.057 105 I HN 0.218 nan 8.210 nan 0.000 0.413 106 S N 1.604 117.294 115.700 -0.017 0.000 2.359 106 S HA -0.213 4.259 4.470 0.003 0.000 0.224 106 S C 1.854 176.443 174.600 -0.020 0.000 1.035 106 S CA 1.926 60.127 58.200 0.002 0.000 1.018 106 S CB -0.228 62.973 63.200 0.003 0.000 0.876 106 S HN 0.428 nan 8.310 nan 0.000 0.448 107 N N 1.715 120.401 118.700 -0.023 0.000 2.120 107 N HA 0.016 4.758 4.740 0.003 0.000 0.188 107 N C 1.883 177.357 175.510 -0.060 0.000 1.024 107 N CA 1.381 54.414 53.050 -0.028 0.000 0.852 107 N CB -0.965 37.529 38.487 0.012 0.000 1.003 107 N HN 0.525 nan 8.380 nan 0.000 0.424 108 A N 0.151 122.933 122.820 -0.064 0.000 1.877 108 A HA -0.134 4.188 4.320 0.003 0.000 0.216 108 A C 2.435 179.907 177.584 -0.187 0.000 1.186 108 A CA 2.026 54.000 52.037 -0.106 0.000 0.620 108 A CB -1.054 17.895 19.000 -0.084 0.000 0.822 108 A HN 0.332 nan 8.150 nan 0.000 0.443 109 S N -0.361 115.251 115.700 -0.146 0.000 2.399 109 S HA -0.185 4.287 4.470 0.003 0.000 0.231 109 S C 1.593 176.082 174.600 -0.185 0.000 1.022 109 S CA 1.721 59.814 58.200 -0.178 0.000 0.983 109 S CB -0.550 62.696 63.200 0.076 0.000 0.803 109 S HN 0.552 nan 8.310 nan 0.000 0.480 110 D N 1.346 121.671 120.400 -0.125 0.000 2.117 110 D HA 0.051 4.692 4.640 0.003 0.000 0.198 110 D C 2.226 178.448 176.300 -0.130 0.000 0.982 110 D CA 1.260 55.187 54.000 -0.122 0.000 0.828 110 D CB -0.643 40.099 40.800 -0.097 0.000 0.967 110 D HN 0.502 nan 8.370 nan 0.000 0.464 111 A N 0.520 123.251 122.820 -0.148 0.000 1.969 111 A HA -0.087 4.234 4.320 0.003 0.000 0.218 111 A C 2.333 179.802 177.584 -0.192 0.000 1.169 111 A CA 0.797 52.750 52.037 -0.140 0.000 0.635 111 A CB -0.641 18.282 19.000 -0.128 0.000 0.810 111 A HN 0.198 nan 8.150 nan 0.000 0.445 112 L N -0.789 120.222 121.223 -0.353 0.000 2.156 112 L HA -0.121 4.221 4.340 0.003 0.000 0.208 112 L C 1.924 178.640 176.870 -0.258 0.000 1.095 112 L CA 1.002 55.523 54.840 -0.532 0.000 0.770 112 L CB -0.451 40.784 42.059 -1.373 0.000 0.914 112 L HN 0.244 nan 8.230 nan 0.000 0.439 113 D N 0.356 120.693 120.400 -0.105 0.000 2.117 113 D HA -0.150 4.492 4.640 0.003 0.000 0.198 113 D C 2.192 178.572 176.300 0.134 0.000 0.982 113 D CA 1.156 55.256 54.000 0.167 0.000 0.828 113 D CB 0.081 40.935 40.800 0.090 0.000 0.967 113 D HN 0.238 nan 8.370 nan 0.000 0.464 114 K N 0.012 120.436 120.400 0.041 0.000 2.025 114 K HA -0.088 4.234 4.320 0.003 0.000 0.207 114 K C 2.111 178.720 176.600 0.015 0.000 1.049 114 K CA 0.511 56.819 56.287 0.036 0.000 0.933 114 K CB -0.091 32.412 32.500 0.005 0.000 0.714 114 K HN 0.040 nan 8.250 nan 0.000 0.438 115 I N 1.502 122.060 120.570 -0.020 0.000 2.394 115 I HA -0.195 3.976 4.170 0.003 0.000 0.251 115 I C 2.318 178.438 176.117 0.004 0.000 1.136 115 I CA 1.210 62.490 61.300 -0.034 0.000 1.425 115 I CB -0.115 37.839 38.000 -0.077 0.000 1.079 115 I HN 0.030 nan 8.210 nan 0.000 0.425 116 R N -0.144 120.383 120.500 0.045 0.000 2.115 116 R HA -0.164 4.177 4.340 0.003 0.000 0.230 116 R C 2.192 178.530 176.300 0.063 0.000 1.111 116 R CA 1.480 57.632 56.100 0.086 0.000 0.976 116 R CB -0.340 30.072 30.300 0.186 0.000 0.870 116 R HN 0.386 nan 8.270 nan 0.000 0.445 117 L N 0.860 122.117 121.223 0.058 0.000 2.109 117 L HA -0.029 4.313 4.340 0.003 0.000 0.207 117 L C 1.832 178.705 176.870 0.004 0.000 1.086 117 L CA 1.533 56.386 54.840 0.021 0.000 0.760 117 L CB -0.185 41.886 42.059 0.020 0.000 0.910 117 L HN 0.199 nan 8.230 nan 0.000 0.437 118 I N -0.498 120.076 120.570 0.007 0.000 2.315 118 I HA -0.242 3.930 4.170 0.003 0.000 0.248 118 I C 2.414 178.531 176.117 0.000 0.000 1.117 118 I CA 1.337 62.637 61.300 0.000 0.000 1.404 118 I CB -0.510 37.485 38.000 -0.008 0.000 1.071 118 I HN 0.452 nan 8.210 nan 0.000 0.419 119 S N 1.065 116.767 115.700 0.004 0.000 2.507 119 S HA -0.023 4.449 4.470 0.003 0.000 0.235 119 S C 1.807 176.412 174.600 0.008 0.000 0.988 119 S CA 0.568 58.772 58.200 0.006 0.000 0.944 119 S CB -0.637 62.570 63.200 0.011 0.000 0.762 119 S HN 0.445 nan 8.310 nan 0.000 0.526 120 L N 1.614 122.841 121.223 0.007 0.000 2.376 120 L HA 0.051 4.393 4.340 0.003 0.000 0.219 120 L C 2.238 179.109 176.870 0.003 0.000 1.133 120 L CA 1.335 56.178 54.840 0.004 0.000 0.816 120 L CB -0.653 41.403 42.059 -0.006 0.000 0.933 120 L HN 0.625 nan 8.230 nan 0.000 0.449 121 T N -6.254 108.302 114.554 0.003 0.000 3.111 121 T HA 0.163 4.514 4.350 0.003 0.000 0.284 121 T C 0.032 174.735 174.700 0.005 0.000 0.983 121 T CA -0.392 61.711 62.100 0.004 0.000 0.900 121 T CB 0.356 69.227 68.868 0.004 0.000 1.132 121 T HN -0.069 nan 8.240 nan 0.000 0.531 122 D N 2.075 122.478 120.400 0.004 0.000 2.323 122 D HA 0.128 4.769 4.640 0.003 0.000 0.242 122 D C 1.129 177.431 176.300 0.003 0.000 1.347 122 D CA -0.278 53.724 54.000 0.003 0.000 0.988 122 D CB 1.497 42.297 40.800 0.001 0.000 1.314 122 D HN 0.238 nan 8.370 nan 0.000 0.564 123 E N 2.221 122.424 120.200 0.004 0.000 2.331 123 E HA -0.199 4.152 4.350 0.003 0.000 0.199 123 E C 0.042 176.643 176.600 0.003 0.000 1.008 123 E CA 0.925 57.328 56.400 0.005 0.000 0.843 123 E CB -0.183 29.520 29.700 0.006 0.000 0.761 123 E HN 0.370 nan 8.360 nan 0.000 0.507 124 N N 0.077 118.777 118.700 0.001 0.000 2.480 124 N HA 0.332 5.073 4.740 0.003 0.000 0.281 124 N C 0.579 176.084 175.510 -0.008 0.000 1.381 124 N CA 0.259 53.308 53.050 -0.002 0.000 0.903 124 N CB 0.769 39.256 38.487 -0.001 0.000 1.274 124 N HN 0.162 nan 8.380 nan 0.000 0.505 125 A N -0.136 122.678 122.820 -0.011 0.000 2.123 125 A HA 0.248 4.570 4.320 0.003 0.000 0.214 125 A C 1.433 178.999 177.584 -0.031 0.000 1.152 125 A CA 0.352 52.374 52.037 -0.024 0.000 0.728 125 A CB -0.161 18.825 19.000 -0.023 0.000 0.814 125 A HN 0.333 nan 8.150 nan 0.000 0.464 126 L N -0.913 120.300 121.223 -0.017 0.000 2.628 126 L HA 0.174 4.516 4.340 0.003 0.000 0.229 126 L C 2.387 179.248 176.870 -0.014 0.000 1.137 126 L CA 0.393 55.223 54.840 -0.015 0.000 0.909 126 L CB -0.077 41.982 42.059 -0.000 0.000 1.137 126 L HN 0.374 nan 8.230 nan 0.000 0.470 127 A N 0.726 123.538 122.820 -0.014 0.000 1.972 127 A HA -0.101 4.221 4.320 0.003 0.000 0.219 127 A C 2.333 179.910 177.584 -0.012 0.000 1.169 127 A CA 1.768 53.799 52.037 -0.010 0.000 0.635 127 A CB -0.702 18.293 19.000 -0.008 0.000 0.810 127 A HN 0.435 nan 8.150 nan 0.000 0.446 128 G N -1.230 107.558 108.800 -0.020 0.000 2.394 128 G HA2 -0.057 3.905 3.960 0.003 0.000 0.215 128 G HA3 -0.057 3.905 3.960 0.003 0.000 0.215 128 G C 0.646 175.534 174.900 -0.018 0.000 1.165 128 G CA 0.809 45.897 45.100 -0.020 0.000 0.784 128 G HN 0.495 nan 8.290 nan 0.000 0.535 129 N N -0.408 118.279 118.700 -0.022 0.000 2.549 129 N HA 0.103 4.845 4.740 0.003 0.000 0.290 129 N C 0.568 176.070 175.510 -0.013 0.000 1.122 129 N CA -0.371 52.668 53.050 -0.018 0.000 0.885 129 N CB 1.622 40.092 38.487 -0.027 0.000 1.455 129 N HN -0.050 nan 8.380 nan 0.000 0.521 130 E N 1.256 121.453 120.200 -0.004 0.000 2.118 130 E HA -0.160 4.192 4.350 0.003 0.000 0.195 130 E C 0.255 176.862 176.600 0.012 0.000 0.992 130 E CA 1.232 57.634 56.400 0.004 0.000 0.804 130 E CB 0.160 29.864 29.700 0.007 0.000 0.741 130 E HN 0.767 nan 8.360 nan 0.000 0.458 131 E N 0.831 121.036 120.200 0.009 0.000 2.318 131 E HA 0.384 4.736 4.350 0.003 0.000 0.265 131 E C -0.372 176.245 176.600 0.029 0.000 1.069 131 E CA -0.387 56.028 56.400 0.025 0.000 0.893 131 E CB 1.069 30.778 29.700 0.015 0.000 1.076 131 E HN -0.048 nan 8.360 nan 0.000 0.414 132 L N 2.123 123.391 121.223 0.074 0.000 2.366 132 L HA 0.393 4.735 4.340 0.003 0.000 0.266 132 L C -0.283 176.664 176.870 0.127 0.000 1.010 132 L CA -0.388 54.503 54.840 0.086 0.000 0.879 132 L CB 1.557 43.735 42.059 0.199 0.000 1.228 132 L HN 0.683 nan 8.230 nan 0.000 0.439 133 T N 1.565 116.136 114.554 0.029 0.000 2.816 133 T HA 0.663 5.015 4.350 0.003 0.000 0.299 133 T C -1.407 173.276 174.700 -0.029 0.000 1.230 133 T CA -0.350 61.783 62.100 0.055 0.000 1.007 133 T CB 2.094 71.033 68.868 0.119 0.000 1.289 133 T HN 0.022 nan 8.240 nan 0.000 0.508 134 V N 3.544 123.449 119.914 -0.014 0.000 2.378 134 V HA 0.552 4.673 4.120 0.003 0.000 0.288 134 V C -0.425 175.646 176.094 -0.039 0.000 1.016 134 V CA -0.697 61.578 62.300 -0.042 0.000 0.840 134 V CB 1.431 33.234 31.823 -0.034 0.000 0.994 134 V HN 0.747 nan 8.190 nan 0.000 0.431 135 K N 5.823 126.171 120.400 -0.086 0.000 2.292 135 K HA 0.723 5.044 4.320 0.003 0.000 0.257 135 K C -1.216 175.440 176.600 0.093 0.000 0.940 135 K CA -0.557 55.631 56.287 -0.164 0.000 0.811 135 K CB 2.576 34.739 32.500 -0.562 0.000 1.120 135 K HN 0.523 nan 8.250 nan 0.000 0.428 136 I N 3.173 123.921 120.570 0.297 0.000 2.439 136 I HA 0.295 4.466 4.170 0.003 0.000 0.285 136 I C -0.540 175.858 176.117 0.467 0.000 1.021 136 I CA -0.761 60.735 61.300 0.326 0.000 1.091 136 I CB 1.556 39.689 38.000 0.221 0.000 1.242 136 I HN 0.337 nan 8.210 nan 0.000 0.439 137 K N 4.828 125.461 120.400 0.388 0.000 2.207 137 K HA 0.601 4.923 4.320 0.003 0.000 0.255 137 K C -1.268 175.495 176.600 0.271 0.000 0.941 137 K CA -0.635 55.843 56.287 0.318 0.000 0.825 137 K CB 2.413 34.979 32.500 0.109 0.000 1.119 137 K HN 0.531 nan 8.250 nan 0.000 0.430 138 C N 1.887 121.326 119.300 0.233 0.000 2.239 138 C HA 0.216 4.678 4.460 0.003 0.000 0.325 138 C C 0.109 175.163 174.990 0.106 0.000 1.231 138 C CA -0.725 58.399 59.018 0.177 0.000 1.652 138 C CB -0.327 27.539 27.740 0.211 0.000 2.284 138 C HN 0.699 nan 8.230 nan 0.000 0.499 139 D N 2.180 122.628 120.400 0.080 0.000 2.736 139 D HA 0.086 4.728 4.640 0.003 0.000 0.293 139 D C 1.210 177.518 176.300 0.014 0.000 1.241 139 D CA -0.073 53.950 54.000 0.038 0.000 0.965 139 D CB 0.239 41.113 40.800 0.123 0.000 0.992 139 D HN 0.567 nan 8.370 nan 0.000 0.510 140 K N 0.664 121.078 120.400 0.023 0.000 2.211 140 K HA -0.147 4.175 4.320 0.003 0.000 0.204 140 K C 1.293 177.898 176.600 0.008 0.000 1.047 140 K CA 1.163 57.465 56.287 0.026 0.000 0.935 140 K CB 0.376 32.907 32.500 0.052 0.000 0.728 140 K HN 0.309 nan 8.250 nan 0.000 0.452 141 E N 0.032 120.229 120.200 -0.006 0.000 2.106 141 E HA -0.164 4.188 4.350 0.003 0.000 0.192 141 E C 1.345 177.939 176.600 -0.010 0.000 0.984 141 E CA 1.197 57.590 56.400 -0.012 0.000 0.806 141 E CB 0.169 29.852 29.700 -0.029 0.000 0.750 141 E HN 0.279 nan 8.360 nan 0.000 0.458 142 K N -0.024 120.371 120.400 -0.009 0.000 2.353 142 K HA 0.077 4.399 4.320 0.003 0.000 0.195 142 K C 0.172 176.763 176.600 -0.016 0.000 1.031 142 K CA 0.078 56.360 56.287 -0.009 0.000 1.079 142 K CB 0.441 32.942 32.500 0.002 0.000 0.857 142 K HN -0.048 nan 8.250 nan 0.000 0.535 143 N N 1.188 119.877 118.700 -0.018 0.000 2.816 143 N HA -0.143 4.598 4.740 0.003 0.000 0.247 143 N C -1.497 173.977 175.510 -0.059 0.000 1.100 143 N CA 0.487 53.521 53.050 -0.027 0.000 0.687 143 N CB -1.413 37.060 38.487 -0.024 0.000 1.003 143 N HN 0.138 nan 8.380 nan 0.000 0.554 144 L N -0.132 121.040 121.223 -0.086 0.000 2.362 144 L HA 0.703 5.045 4.340 0.003 0.000 0.271 144 L C -0.313 176.392 176.870 -0.275 0.000 1.002 144 L CA -1.205 53.507 54.840 -0.213 0.000 0.818 144 L CB 1.721 43.616 42.059 -0.273 0.000 1.298 144 L HN 0.086 nan 8.230 nan 0.000 0.420 145 L N 2.552 123.582 121.223 -0.321 0.000 2.356 145 L HA 0.502 4.843 4.340 0.003 0.000 0.277 145 L C -0.882 175.817 176.870 -0.285 0.000 0.996 145 L CA 0.004 54.731 54.840 -0.188 0.000 0.822 145 L CB 1.034 43.086 42.059 -0.013 0.000 1.256 145 L HN 0.425 nan 8.230 nan 0.000 0.413 146 H N 4.901 124.011 119.070 0.067 0.000 2.481 146 H HA 0.527 5.085 4.556 0.003 0.000 0.333 146 H C -1.017 174.358 175.328 0.079 0.000 1.066 146 H CA -0.625 55.459 56.048 0.061 0.000 1.209 146 H CB 2.038 31.827 29.762 0.045 0.000 1.445 146 H HN 0.363 nan 8.280 nan 0.000 0.488 147 V N 4.250 124.263 119.914 0.165 0.000 2.326 147 V HA 0.172 4.294 4.120 0.003 0.000 0.281 147 V C 0.215 176.361 176.094 0.087 0.000 1.015 147 V CA -0.509 61.853 62.300 0.103 0.000 0.823 147 V CB 1.417 33.269 31.823 0.047 0.000 1.009 147 V HN 0.762 nan 8.190 nan 0.000 0.436 148 T N 4.344 118.938 114.554 0.067 0.000 2.779 148 T HA 0.547 4.899 4.350 0.003 0.000 0.280 148 T C -0.448 174.238 174.700 -0.025 0.000 0.987 148 T CA -0.530 61.584 62.100 0.025 0.000 0.966 148 T CB 1.253 70.132 68.868 0.019 0.000 0.933 148 T HN 0.930 nan 8.240 nan 0.000 0.442 149 D N 0.352 120.729 120.400 -0.038 0.000 2.374 149 D HA 0.510 5.152 4.640 0.003 0.000 0.239 149 D C 0.540 176.793 176.300 -0.079 0.000 0.991 149 D CA -0.822 53.132 54.000 -0.077 0.000 0.960 149 D CB 1.122 41.861 40.800 -0.102 0.000 1.284 149 D HN 0.396 nan 8.370 nan 0.000 0.512 150 T N -2.336 112.157 114.554 -0.102 0.000 3.266 150 T HA 0.481 4.832 4.350 0.003 0.000 0.278 150 T C 0.902 175.537 174.700 -0.108 0.000 1.010 150 T CA -0.499 61.549 62.100 -0.087 0.000 0.909 150 T CB -0.231 68.596 68.868 -0.068 0.000 1.122 150 T HN 0.518 nan 8.240 nan 0.000 0.536 151 G N 0.737 109.456 108.800 -0.133 0.000 2.486 151 G HA2 0.331 4.293 3.960 0.003 0.000 0.272 151 G HA3 0.331 4.293 3.960 0.003 0.000 0.272 151 G C 1.161 175.989 174.900 -0.119 0.000 1.426 151 G CA -0.037 44.973 45.100 -0.150 0.000 1.058 151 G HN 0.187 nan 8.290 nan 0.000 0.531 152 V N 0.244 120.091 119.914 -0.113 0.000 2.392 152 V HA 0.203 4.325 4.120 0.003 0.000 0.249 152 V C 1.730 177.766 176.094 -0.097 0.000 1.059 152 V CA 2.907 65.132 62.300 -0.125 0.000 1.051 152 V CB -1.204 30.582 31.823 -0.063 0.000 0.658 152 V HN 2.135 nan 8.190 nan 0.000 0.455 153 G N -0.464 108.322 108.800 -0.023 0.000 2.750 153 G HA2 -0.246 3.716 3.960 0.003 0.000 0.228 153 G HA3 -0.246 3.716 3.960 0.003 0.000 0.228 153 G C -0.562 174.423 174.900 0.142 0.000 1.367 153 G CA 0.192 45.315 45.100 0.037 0.000 0.871 153 G HN 0.606 nan 8.290 nan 0.000 0.560 154 M N 0.648 120.305 119.600 0.094 0.000 2.446 154 M HA 0.511 4.992 4.480 0.003 0.000 0.294 154 M C 0.633 176.891 176.300 -0.069 0.000 1.158 154 M CA -0.373 54.914 55.300 -0.022 0.000 0.899 154 M CB 2.701 35.217 32.600 -0.140 0.000 1.687 154 M HN 1.057 nan 8.290 nan 0.000 0.455 155 T N -1.996 112.407 114.554 -0.251 0.000 2.847 155 T HA 0.373 4.725 4.350 0.003 0.000 0.279 155 T C 0.990 175.557 174.700 -0.222 0.000 0.984 155 T CA -0.690 61.268 62.100 -0.236 0.000 0.988 155 T CB 1.396 70.056 68.868 -0.347 0.000 1.040 155 T HN 0.806 nan 8.240 nan 0.000 0.528 156 R N 0.267 120.601 120.500 -0.276 0.000 2.113 156 R HA -0.185 4.157 4.340 0.003 0.000 0.244 156 R C 2.003 178.165 176.300 -0.229 0.000 1.142 156 R CA 2.126 57.992 56.100 -0.389 0.000 0.953 156 R CB -0.385 29.669 30.300 -0.409 0.000 0.860 156 R HN 0.769 nan 8.270 nan 0.000 0.438 157 E N 0.082 120.171 120.200 -0.184 0.000 2.150 157 E HA -0.139 4.213 4.350 0.003 0.000 0.193 157 E C 1.673 178.173 176.600 -0.166 0.000 0.985 157 E CA 1.285 57.598 56.400 -0.144 0.000 0.814 157 E CB 0.068 29.696 29.700 -0.120 0.000 0.752 157 E HN 0.478 nan 8.360 nan 0.000 0.466 158 E N -0.152 119.926 120.200 -0.203 0.000 2.299 158 E HA -0.007 4.345 4.350 0.003 0.000 0.193 158 E C 1.732 178.165 176.600 -0.278 0.000 0.998 158 E CA 0.198 56.465 56.400 -0.221 0.000 0.851 158 E CB 0.076 29.641 29.700 -0.224 0.000 0.795 158 E HN 0.216 nan 8.360 nan 0.000 0.492 159 L N 0.599 121.653 121.223 -0.283 0.000 2.156 159 L HA -0.111 4.231 4.340 0.003 0.000 0.208 159 L C 2.444 179.058 176.870 -0.427 0.000 1.095 159 L CA 0.668 55.279 54.840 -0.382 0.000 0.770 159 L CB -0.281 41.633 42.059 -0.242 0.000 0.914 159 L HN 0.156 nan 8.230 nan 0.000 0.439 160 V N -3.465 116.276 119.914 -0.288 0.000 3.129 160 V HA 0.015 4.137 4.120 0.003 0.000 0.259 160 V C 2.279 178.153 176.094 -0.367 0.000 1.116 160 V CA 1.495 63.586 62.300 -0.348 0.000 1.127 160 V CB -0.776 30.953 31.823 -0.158 0.000 0.742 160 V HN 0.349 nan 8.190 nan 0.000 0.474 161 K N 0.972 121.203 120.400 -0.281 0.000 2.214 161 K HA 0.178 4.500 4.320 0.003 0.000 0.210 161 K C 1.880 178.337 176.600 -0.239 0.000 1.036 161 K CA 0.917 57.076 56.287 -0.213 0.000 0.958 161 K CB -1.351 31.059 32.500 -0.150 0.000 0.973 161 K HN 0.453 nan 8.250 nan 0.000 0.466 162 N N 0.842 119.372 118.700 -0.282 0.000 2.149 162 N HA -0.044 4.697 4.740 0.003 0.000 0.188 162 N C 0.514 175.764 175.510 -0.434 0.000 1.019 162 N CA 0.951 53.816 53.050 -0.308 0.000 0.857 162 N CB -0.131 38.163 38.487 -0.322 0.000 0.997 162 N HN 0.399 nan 8.380 nan 0.000 0.426 163 L N 0.239 121.081 121.223 -0.635 0.000 2.556 163 L HA 0.428 4.770 4.340 0.003 0.000 0.245 163 L C 1.090 177.697 176.870 -0.439 0.000 1.174 163 L CA -0.472 53.832 54.840 -0.893 0.000 1.117 163 L CB 0.442 41.460 42.059 -1.735 0.000 1.409 163 L HN 0.151 nan 8.230 nan 0.000 0.411 164 G N 0.102 108.818 108.800 -0.139 0.000 2.556 164 G HA2 -0.072 3.890 3.960 0.003 0.000 0.114 164 G HA3 -0.072 3.890 3.960 0.003 0.000 0.114 164 G C 0.183 175.193 174.900 0.183 0.000 0.956 164 G CA 0.277 45.440 45.100 0.105 0.000 1.263 164 G HN 0.316 nan 8.290 nan 0.000 0.486 198 G N -0.187 108.678 108.800 0.108 0.000 2.513 198 G HA2 -0.138 3.824 3.960 0.003 0.000 0.227 198 G HA3 -0.138 3.824 3.960 0.003 0.000 0.227 198 G C 0.014 175.020 174.900 0.177 0.000 1.176 198 G CA 1.000 46.188 45.100 0.147 0.000 0.967 198 G HN 2.138 nan 8.290 nan 0.000 0.587 199 F N 0.295 120.288 119.950 0.070 0.000 2.293 199 F HA 0.297 4.826 4.527 0.003 0.000 0.297 199 F C 2.570 178.403 175.800 0.056 0.000 1.089 199 F CA 1.821 59.816 58.000 -0.009 0.000 1.377 199 F CB -0.117 38.802 39.000 -0.135 0.000 1.051 199 F HN 0.373 nan 8.300 nan 0.000 0.511 200 Y N -0.621 119.828 120.300 0.248 0.000 2.574 200 Y HA -0.152 4.400 4.550 0.003 0.000 0.294 200 Y C 2.761 178.795 175.900 0.224 0.000 1.142 200 Y CA 1.247 59.550 58.100 0.339 0.000 1.314 200 Y CB -0.830 37.783 38.460 0.255 0.000 0.991 200 Y HN 0.113 nan 8.280 nan 0.000 0.555 201 S N -0.059 115.756 115.700 0.190 0.000 2.465 201 S HA -0.206 4.266 4.470 0.003 0.000 0.241 201 S C 2.221 176.850 174.600 0.048 0.000 1.000 201 S CA 0.911 59.179 58.200 0.114 0.000 0.964 201 S CB -0.293 62.946 63.200 0.065 0.000 0.763 201 S HN 0.482 nan 8.310 nan 0.000 0.512 202 A N 0.048 122.800 122.820 -0.114 0.000 2.014 202 A HA 0.184 4.506 4.320 0.003 0.000 0.218 202 A C 1.567 178.966 177.584 -0.308 0.000 1.163 202 A CA 0.739 52.607 52.037 -0.282 0.000 0.652 202 A CB -0.765 17.877 19.000 -0.597 0.000 0.808 202 A HN 0.612 nan 8.150 nan 0.000 0.449 203 F N 0.177 120.086 119.950 -0.068 0.000 2.699 203 F HA 0.057 4.586 4.527 0.003 0.000 0.298 203 F C 1.648 177.441 175.800 -0.012 0.000 1.154 203 F CA 0.512 58.504 58.000 -0.012 0.000 1.457 203 F CB -0.254 38.797 39.000 0.084 0.000 1.106 203 F HN 0.122 nan 8.300 nan 0.000 0.585 204 L N -0.518 120.768 121.223 0.105 0.000 2.395 204 L HA -0.028 4.314 4.340 0.003 0.000 0.218 204 L C 1.743 178.600 176.870 -0.021 0.000 1.130 204 L CA 0.637 55.516 54.840 0.065 0.000 0.826 204 L CB -0.363 41.742 42.059 0.075 0.000 0.941 204 L HN 0.181 nan 8.230 nan 0.000 0.451 205 V N -5.028 114.795 119.914 -0.151 0.000 3.398 205 V HA 0.574 4.695 4.120 0.003 0.000 0.298 205 V C 0.409 176.375 176.094 -0.213 0.000 1.496 205 V CA -0.075 62.082 62.300 -0.238 0.000 1.044 205 V CB 0.253 31.699 31.823 -0.628 0.000 0.880 205 V HN 0.095 nan 8.190 nan 0.000 0.443 206 A N 0.067 122.777 122.820 -0.183 0.000 2.398 206 A HA 0.733 5.055 4.320 0.003 0.000 0.301 206 A C -0.012 177.534 177.584 -0.063 0.000 1.041 206 A CA -0.150 51.784 52.037 -0.171 0.000 0.711 206 A CB 1.535 20.362 19.000 -0.289 0.000 1.240 206 A HN 0.091 nan 8.150 nan 0.000 0.420 207 D N 0.686 121.075 120.400 -0.019 0.000 2.213 207 D HA 0.046 4.688 4.640 0.003 0.000 0.205 207 D C 0.445 176.794 176.300 0.082 0.000 0.961 207 D CA 1.392 55.427 54.000 0.060 0.000 0.853 207 D CB 0.382 41.200 40.800 0.030 0.000 0.967 207 D HN 0.561 nan 8.370 nan 0.000 0.496 208 K N 0.451 120.844 120.400 -0.012 0.000 2.427 208 K HA 0.475 4.797 4.320 0.003 0.000 0.252 208 K C -1.698 174.825 176.600 -0.129 0.000 0.931 208 K CA -0.542 55.733 56.287 -0.019 0.000 0.793 208 K CB 2.482 34.968 32.500 -0.023 0.000 1.211 208 K HN -0.316 nan 8.250 nan 0.000 0.426 209 V N 6.096 125.924 119.914 -0.144 0.000 2.483 209 V HA 0.450 4.571 4.120 0.003 0.000 0.297 209 V C -0.399 175.697 176.094 0.002 0.000 1.027 209 V CA -0.788 61.410 62.300 -0.170 0.000 0.855 209 V CB 1.273 32.845 31.823 -0.419 0.000 0.995 209 V HN 0.673 nan 8.190 nan 0.000 0.424 210 I N 4.109 124.718 120.570 0.064 0.000 2.436 210 I HA 0.870 5.041 4.170 0.003 0.000 0.289 210 I C -0.470 175.797 176.117 0.251 0.000 1.010 210 I CA -1.072 60.316 61.300 0.146 0.000 1.098 210 I CB 2.078 40.118 38.000 0.066 0.000 1.266 210 I HN 0.390 nan 8.210 nan 0.000 0.434 211 V N 1.519 121.664 119.914 0.386 0.000 2.409 211 V HA 0.576 4.698 4.120 0.003 0.000 0.291 211 V C 0.042 176.268 176.094 0.219 0.000 1.020 211 V CA -0.145 62.331 62.300 0.294 0.000 0.848 211 V CB 1.109 33.102 31.823 0.284 0.000 0.990 211 V HN 0.814 nan 8.190 nan 0.000 0.430 212 T N 4.484 119.130 114.554 0.154 0.000 2.806 212 T HA 0.610 4.961 4.350 0.003 0.000 0.290 212 T C 0.014 174.767 174.700 0.089 0.000 0.966 212 T CA -0.017 62.152 62.100 0.115 0.000 1.060 212 T CB 1.195 70.112 68.868 0.081 0.000 0.927 212 T HN 1.033 nan 8.240 nan 0.000 0.485 213 S N 1.915 117.668 115.700 0.088 0.000 2.541 213 S HA 0.681 5.153 4.470 0.003 0.000 0.271 213 S C -1.658 172.990 174.600 0.081 0.000 1.133 213 S CA -0.887 57.353 58.200 0.067 0.000 0.876 213 S CB 1.330 64.558 63.200 0.046 0.000 1.105 213 S HN 0.573 nan 8.310 nan 0.000 0.470 214 K N 2.826 123.263 120.400 0.063 0.000 2.601 214 K HA 0.405 4.727 4.320 0.003 0.000 0.249 214 K C -1.512 175.135 176.600 0.079 0.000 0.966 214 K CA -0.518 55.812 56.287 0.071 0.000 0.827 214 K CB 0.738 33.255 32.500 0.028 0.000 1.178 214 K HN 0.796 nan 8.250 nan 0.000 0.437 215 H N 3.094 122.173 119.070 0.014 0.000 2.525 215 H HA 0.347 4.905 4.556 0.003 0.000 0.340 215 H C 0.041 175.371 175.328 0.003 0.000 1.168 215 H CA -0.325 55.722 56.048 -0.001 0.000 1.247 215 H CB 1.668 31.427 29.762 -0.005 0.000 1.568 215 H HN 0.644 nan 8.280 nan 0.000 0.536 216 N N 1.519 120.068 118.700 -0.252 0.000 2.223 216 N HA -0.137 4.605 4.740 0.003 0.000 0.185 216 N C -0.039 175.542 175.510 0.118 0.000 1.016 216 N CA 0.831 53.840 53.050 -0.068 0.000 0.863 216 N CB 0.064 38.461 38.487 -0.150 0.000 0.983 216 N HN 0.482 nan 8.380 nan 0.000 0.429 217 N N 1.177 120.108 118.700 0.386 0.000 2.714 217 N HA 0.133 4.874 4.740 0.003 0.000 0.298 217 N C -1.055 174.545 175.510 0.149 0.000 1.298 217 N CA 0.040 53.231 53.050 0.235 0.000 1.007 217 N CB 0.452 39.059 38.487 0.201 0.000 1.318 217 N HN 0.159 nan 8.380 nan 0.000 0.516 218 D N -1.655 118.834 120.400 0.148 0.000 2.993 218 D HA -0.004 4.638 4.640 0.003 0.000 0.284 218 D C -0.651 175.728 176.300 0.132 0.000 1.172 218 D CA -0.359 53.718 54.000 0.128 0.000 0.729 218 D CB 0.399 41.269 40.800 0.116 0.000 1.270 218 D HN 0.090 nan 8.370 nan 0.000 0.436 219 T N -1.228 113.404 114.554 0.129 0.000 2.788 219 T HA 0.429 4.780 4.350 0.003 0.000 0.280 219 T C 0.343 175.017 174.700 -0.043 0.000 0.984 219 T CA -0.584 61.521 62.100 0.008 0.000 0.972 219 T CB 0.786 69.603 68.868 -0.084 0.000 1.039 219 T HN 0.416 nan 8.240 nan 0.000 0.530 220 Q N 0.683 120.400 119.800 -0.138 0.000 2.296 220 Q HA 0.243 4.585 4.340 0.003 0.000 0.262 220 Q C -1.164 174.664 176.000 -0.287 0.000 0.981 220 Q CA -0.232 55.510 55.803 -0.102 0.000 0.905 220 Q CB 0.179 28.885 28.738 -0.054 0.000 1.186 220 Q HN 0.807 nan 8.270 nan 0.000 0.399 221 H N 2.306 121.403 119.070 0.044 0.000 2.731 221 H HA 0.544 5.102 4.556 0.003 0.000 0.368 221 H C -0.859 174.519 175.328 0.084 0.000 1.168 221 H CA -0.682 55.402 56.048 0.060 0.000 1.181 221 H CB 1.554 31.353 29.762 0.062 0.000 1.743 221 H HN 0.539 nan 8.280 nan 0.000 0.547 222 I N 1.417 122.126 120.570 0.231 0.000 2.418 222 I HA 0.125 4.296 4.170 0.003 0.000 0.287 222 I C -1.162 175.110 176.117 0.257 0.000 1.008 222 I CA -0.552 60.869 61.300 0.201 0.000 1.104 222 I CB 1.384 39.458 38.000 0.123 0.000 1.264 222 I HN 0.469 nan 8.210 nan 0.000 0.438 223 W N 8.184 129.529 121.300 0.075 0.000 2.429 223 W HA 0.469 5.131 4.660 0.003 0.000 0.314 223 W C -0.462 176.112 176.519 0.092 0.000 1.062 223 W CA -0.290 57.098 57.345 0.071 0.000 1.211 223 W CB 1.039 30.513 29.460 0.023 0.000 1.305 223 W HN 0.490 nan 8.180 nan 0.000 0.476 224 E N 4.067 123.966 120.200 -0.501 0.000 2.238 224 E HA 0.718 5.070 4.350 0.003 0.000 0.267 224 E C -1.251 174.865 176.600 -0.806 0.000 0.887 224 E CA -1.158 54.928 56.400 -0.523 0.000 0.769 224 E CB 2.123 31.698 29.700 -0.208 0.000 1.187 224 E HN 0.198 nan 8.360 nan 0.000 0.416 225 S N 1.130 116.478 115.700 -0.587 0.000 2.548 225 S HA 0.122 4.593 4.470 0.003 0.000 0.278 225 S C -0.629 174.001 174.600 0.050 0.000 1.150 225 S CA -0.421 57.596 58.200 -0.305 0.000 0.907 225 S CB 1.180 64.144 63.200 -0.395 0.000 1.108 225 S HN 0.725 nan 8.310 nan 0.000 0.459 226 D N 2.564 123.016 120.400 0.086 0.000 2.240 226 D HA 0.096 4.738 4.640 0.003 0.000 0.206 226 D C 1.167 177.605 176.300 0.231 0.000 0.963 226 D CA 1.413 55.511 54.000 0.165 0.000 0.863 226 D CB -0.021 40.817 40.800 0.063 0.000 0.973 226 D HN 0.961 nan 8.370 nan 0.000 0.501 227 S N -2.524 113.201 115.700 0.041 0.000 2.733 227 S HA -0.085 4.387 4.470 0.003 0.000 0.102 227 S C 0.830 175.390 174.600 -0.067 0.000 0.641 227 S CA -0.090 57.941 58.200 -0.281 0.000 1.568 227 S CB -1.008 62.026 63.200 -0.276 0.000 0.857 227 S HN 0.127 nan 8.310 nan 0.000 0.521 228 N N 2.601 121.306 118.700 0.009 0.000 2.333 228 N HA 0.262 5.004 4.740 0.003 0.000 0.234 228 N C 0.578 176.148 175.510 0.100 0.000 1.035 228 N CA 0.988 54.062 53.050 0.041 0.000 1.171 228 N CB -0.630 37.859 38.487 0.004 0.000 1.503 228 N HN 0.877 nan 8.380 nan 0.000 0.624 229 E N 0.393 120.612 120.200 0.031 0.000 2.421 229 E HA 0.314 4.665 4.350 0.003 0.000 0.253 229 E C -0.819 175.812 176.600 0.052 0.000 1.277 229 E CA -0.387 55.989 56.400 -0.040 0.000 0.968 229 E CB 0.444 30.067 29.700 -0.128 0.000 1.040 229 E HN 0.295 nan 8.360 nan 0.000 0.512 230 F N -2.019 117.922 119.950 -0.016 0.000 2.662 230 F HA 0.690 5.219 4.527 0.003 0.000 0.312 230 F C -1.356 174.409 175.800 -0.059 0.000 1.113 230 F CA -0.886 57.070 58.000 -0.074 0.000 0.951 230 F CB 1.684 40.727 39.000 0.072 0.000 1.344 230 F HN 0.614 nan 8.300 nan 0.000 0.462 231 S N 0.339 116.139 115.700 0.166 0.000 2.535 231 S HA 0.752 5.223 4.470 0.003 0.000 0.272 231 S C -2.069 172.616 174.600 0.140 0.000 1.149 231 S CA -0.775 57.500 58.200 0.126 0.000 0.888 231 S CB 1.257 64.461 63.200 0.007 0.000 1.110 231 S HN 0.912 nan 8.310 nan 0.000 0.463 232 V N 3.592 123.619 119.914 0.188 0.000 2.444 232 V HA 0.623 4.744 4.120 0.003 0.000 0.294 232 V C -0.138 176.053 176.094 0.162 0.000 1.022 232 V CA -0.630 61.787 62.300 0.194 0.000 0.850 232 V CB 1.008 32.946 31.823 0.192 0.000 0.992 232 V HN 0.974 nan 8.190 nan 0.000 0.426 233 I N 1.806 122.482 120.570 0.176 0.000 2.740 233 I HA 0.984 5.155 4.170 0.003 0.000 0.303 233 I C 0.236 176.484 176.117 0.218 0.000 1.044 233 I CA -0.979 60.420 61.300 0.165 0.000 1.064 233 I CB 2.140 40.195 38.000 0.091 0.000 1.249 233 I HN 0.563 nan 8.210 nan 0.000 0.433 234 A N 3.025 125.940 122.820 0.158 0.000 2.440 234 A HA 0.154 4.475 4.320 0.003 0.000 0.251 234 A C -0.107 177.449 177.584 -0.047 0.000 1.089 234 A CA -0.176 51.831 52.037 -0.049 0.000 0.779 234 A CB 0.126 19.058 19.000 -0.113 0.000 1.022 234 A HN 0.816 nan 8.150 nan 0.000 0.492 235 D N 2.904 123.250 120.400 -0.090 0.000 2.412 235 D HA 0.156 4.798 4.640 0.003 0.000 0.257 235 D C -1.474 174.800 176.300 -0.043 0.000 1.217 235 D CA -1.380 52.597 54.000 -0.039 0.000 0.897 235 D CB 1.003 41.782 40.800 -0.035 0.000 1.132 235 D HN 0.191 nan 8.370 nan 0.000 0.493 236 P HA -0.021 nan 4.420 nan 0.000 0.225 236 P C 1.041 178.327 177.300 -0.022 0.000 1.148 236 P CA 0.710 63.799 63.100 -0.020 0.000 0.779 236 P CB 0.306 32.000 31.700 -0.010 0.000 0.780 237 R N -1.225 119.260 120.500 -0.024 0.000 2.153 237 R HA 0.236 4.578 4.340 0.003 0.000 0.218 237 R C 1.398 177.681 176.300 -0.028 0.000 1.072 237 R CA 0.863 56.949 56.100 -0.025 0.000 0.990 237 R CB -0.389 29.896 30.300 -0.025 0.000 0.889 237 R HN 0.231 nan 8.270 nan 0.000 0.452 238 G N 0.686 109.464 108.800 -0.037 0.000 2.443 238 G HA2 -0.212 3.750 3.960 0.003 0.000 0.209 238 G HA3 -0.212 3.750 3.960 0.003 0.000 0.209 238 G C -1.257 173.618 174.900 -0.042 0.000 1.176 238 G CA -0.604 44.472 45.100 -0.040 0.000 1.074 238 G HN 0.220 nan 8.290 nan 0.000 0.577 239 N N 0.987 119.668 118.700 -0.032 0.000 2.527 239 N HA 0.558 5.300 4.740 0.003 0.000 0.236 239 N C 0.814 176.312 175.510 -0.020 0.000 0.999 239 N CA 0.363 53.398 53.050 -0.025 0.000 0.935 239 N CB 1.460 39.936 38.487 -0.020 0.000 1.132 239 N HN 0.508 nan 8.380 nan 0.000 0.511 240 T N 1.023 115.565 114.554 -0.020 0.000 2.939 240 T HA 0.078 4.430 4.350 0.003 0.000 0.254 240 T C 1.658 176.349 174.700 -0.016 0.000 1.041 240 T CA 0.800 62.887 62.100 -0.021 0.000 1.142 240 T CB 0.167 69.019 68.868 -0.028 0.000 0.874 240 T HN 0.216 nan 8.240 nan 0.000 0.452 241 L N 0.298 121.512 121.223 -0.014 0.000 2.375 241 L HA 0.360 4.702 4.340 0.003 0.000 0.215 241 L C 2.272 179.133 176.870 -0.015 0.000 1.108 241 L CA 1.049 55.881 54.840 -0.014 0.000 0.830 241 L CB -0.712 41.339 42.059 -0.013 0.000 0.959 241 L HN 0.453 nan 8.230 nan 0.000 0.457 242 G N -0.381 108.411 108.800 -0.014 0.000 2.708 242 G HA2 -0.349 3.613 3.960 0.003 0.000 0.229 242 G HA3 -0.349 3.613 3.960 0.003 0.000 0.229 242 G C 0.711 175.598 174.900 -0.022 0.000 1.236 242 G CA 0.461 45.552 45.100 -0.015 0.000 0.749 242 G HN 0.376 nan 8.290 nan 0.000 0.515 243 R N -0.420 120.063 120.500 -0.029 0.000 2.634 243 R HA 0.549 4.891 4.340 0.003 0.000 0.263 243 R C 0.186 176.459 176.300 -0.045 0.000 1.060 243 R CA 0.610 56.682 56.100 -0.045 0.000 0.898 243 R CB 0.913 31.172 30.300 -0.068 0.000 1.253 243 R HN 2.108 nan 8.270 nan 0.000 0.461 244 G N 0.717 109.489 108.800 -0.046 0.000 2.342 244 G HA2 -0.020 3.941 3.960 0.003 0.000 0.220 244 G HA3 -0.020 3.941 3.960 0.003 0.000 0.220 244 G C -1.436 173.453 174.900 -0.019 0.000 1.243 244 G CA -0.341 44.731 45.100 -0.045 0.000 1.083 244 G HN 0.640 nan 8.290 nan 0.000 0.500 245 T N 0.145 114.689 114.554 -0.017 0.000 3.041 245 T HA 0.647 4.999 4.350 0.003 0.000 0.321 245 T C -0.855 173.860 174.700 0.025 0.000 1.184 245 T CA -0.069 62.035 62.100 0.007 0.000 1.050 245 T CB 1.965 70.829 68.868 -0.007 0.000 1.159 245 T HN 0.816 nan 8.240 nan 0.000 0.469 246 T N 3.011 117.599 114.554 0.056 0.000 2.788 246 T HA 0.495 4.847 4.350 0.003 0.000 0.296 246 T C -0.113 174.663 174.700 0.127 0.000 1.009 246 T CA -0.468 61.684 62.100 0.088 0.000 0.949 246 T CB 0.103 69.024 68.868 0.088 0.000 0.946 246 T HN 0.324 nan 8.240 nan 0.000 0.453 247 I N 3.715 124.359 120.570 0.123 0.000 2.337 247 I HA 0.224 4.396 4.170 0.003 0.000 0.291 247 I C 0.760 176.935 176.117 0.097 0.000 1.046 247 I CA 0.161 61.538 61.300 0.127 0.000 1.324 247 I CB 0.781 38.842 38.000 0.101 0.000 1.409 247 I HN 0.493 nan 8.210 nan 0.000 0.494 248 T N 7.689 122.294 114.554 0.086 0.000 2.758 248 T HA 0.582 4.933 4.350 0.003 0.000 0.285 248 T C -0.124 174.523 174.700 -0.089 0.000 0.981 248 T CA -0.495 61.593 62.100 -0.020 0.000 0.965 248 T CB 0.532 69.435 68.868 0.059 0.000 0.927 248 T HN 0.235 nan 8.240 nan 0.000 0.448 249 L N 3.442 124.569 121.223 -0.159 0.000 2.287 249 L HA 0.474 4.815 4.340 0.003 0.000 0.287 249 L C -0.040 176.731 176.870 -0.165 0.000 1.022 249 L CA -1.180 53.556 54.840 -0.175 0.000 0.814 249 L CB 1.570 43.515 42.059 -0.190 0.000 1.217 249 L HN 0.351 nan 8.230 nan 0.000 0.420 250 V N 4.880 124.710 119.914 -0.140 0.000 2.341 250 V HA 0.023 4.145 4.120 0.003 0.000 0.248 250 V C 0.413 176.445 176.094 -0.103 0.000 1.107 250 V CA -0.253 61.985 62.300 -0.102 0.000 1.069 250 V CB 0.581 32.361 31.823 -0.072 0.000 1.177 250 V HN 0.410 nan 8.190 nan 0.000 0.492 251 L N 6.909 128.074 121.223 -0.097 0.000 2.462 251 L HA 0.217 4.558 4.340 0.003 0.000 0.272 251 L C 0.871 177.709 176.870 -0.053 0.000 1.166 251 L CA 0.266 55.054 54.840 -0.087 0.000 0.880 251 L CB 0.463 42.492 42.059 -0.050 0.000 1.142 251 L HN 0.732 nan 8.230 nan 0.000 0.473 252 K N 2.990 123.358 120.400 -0.052 0.000 2.180 252 K HA 0.135 4.457 4.320 0.003 0.000 0.251 252 K C 0.659 177.246 176.600 -0.021 0.000 1.014 252 K CA -0.314 55.956 56.287 -0.028 0.000 0.913 252 K CB 0.505 32.994 32.500 -0.019 0.000 1.008 252 K HN 0.624 nan 8.250 nan 0.000 0.490 253 E N 1.039 121.230 120.200 -0.015 0.000 2.086 253 E HA -0.278 4.074 4.350 0.003 0.000 0.205 253 E C 1.555 178.141 176.600 -0.024 0.000 1.027 253 E CA 2.366 58.756 56.400 -0.016 0.000 0.830 253 E CB -0.096 29.598 29.700 -0.010 0.000 0.751 253 E HN 0.646 nan 8.360 nan 0.000 0.456 254 E N 0.268 120.456 120.200 -0.020 0.000 2.216 254 E HA -0.031 4.321 4.350 0.003 0.000 0.192 254 E C 1.579 178.138 176.600 -0.068 0.000 0.988 254 E CA 0.943 57.324 56.400 -0.031 0.000 0.834 254 E CB 0.036 29.732 29.700 -0.007 0.000 0.772 254 E HN 0.277 nan 8.360 nan 0.000 0.479 255 A N 0.621 123.415 122.820 -0.043 0.000 2.218 255 A HA 0.067 4.389 4.320 0.003 0.000 0.209 255 A C 1.469 179.020 177.584 -0.054 0.000 1.168 255 A CA 0.085 52.100 52.037 -0.036 0.000 0.804 255 A CB -0.009 19.043 19.000 0.086 0.000 0.834 255 A HN 0.115 nan 8.150 nan 0.000 0.482 256 S N 1.371 117.041 115.700 -0.051 0.000 4.117 256 S HA 0.183 4.655 4.470 0.003 0.000 0.191 256 S C 0.347 174.912 174.600 -0.058 0.000 1.308 256 S CA 0.469 58.651 58.200 -0.029 0.000 0.906 256 S CB -0.541 62.647 63.200 -0.019 0.000 1.565 256 S HN 0.649 nan 8.310 nan 0.000 0.439 257 D N 0.325 120.661 120.400 -0.106 0.000 2.319 257 D HA -0.045 4.597 4.640 0.003 0.000 0.406 257 D C 0.687 176.935 176.300 -0.086 0.000 1.087 257 D CA -0.131 53.798 54.000 -0.120 0.000 0.945 257 D CB -0.937 39.750 40.800 -0.188 0.000 1.430 257 D HN 0.533 nan 8.370 nan 0.000 0.487 258 Y N 1.373 121.706 120.300 0.055 0.000 2.352 258 Y HA 0.207 4.759 4.550 0.003 0.000 0.292 258 Y C 1.636 177.601 175.900 0.108 0.000 1.136 258 Y CA 0.545 58.707 58.100 0.103 0.000 1.227 258 Y CB 0.070 38.613 38.460 0.139 0.000 0.991 258 Y HN -0.105 nan 8.280 nan 0.000 0.545 259 L N 1.577 122.927 121.223 0.212 0.000 2.974 259 L HA 0.022 4.363 4.340 0.003 0.000 0.250 259 L C 0.008 176.970 176.870 0.153 0.000 1.376 259 L CA 0.136 55.077 54.840 0.168 0.000 1.170 259 L CB -0.602 41.525 42.059 0.114 0.000 1.577 259 L HN 0.113 nan 8.230 nan 0.000 0.429 260 E N 0.345 120.642 120.200 0.162 0.000 2.221 260 E HA 0.276 4.627 4.350 0.003 0.000 0.268 260 E C 0.431 177.124 176.600 0.154 0.000 0.933 260 E CA -0.743 55.739 56.400 0.136 0.000 0.809 260 E CB 1.393 31.152 29.700 0.099 0.000 1.190 260 E HN 0.168 nan 8.360 nan 0.000 0.406 261 L N 0.640 121.945 121.223 0.137 0.000 2.711 261 L HA 0.259 4.601 4.340 0.003 0.000 0.242 261 L C 0.133 177.056 176.870 0.090 0.000 1.153 261 L CA 1.090 56.004 54.840 0.123 0.000 0.898 261 L CB -0.865 41.244 42.059 0.083 0.000 1.044 261 L HN 0.518 nan 8.230 nan 0.000 0.437 262 D N -5.155 115.302 120.400 0.096 0.000 2.204 262 D HA -0.033 4.609 4.640 0.003 0.000 0.337 262 D C 1.427 177.787 176.300 0.100 0.000 1.054 262 D CA 0.624 54.671 54.000 0.079 0.000 0.869 262 D CB -0.475 40.356 40.800 0.052 0.000 1.548 262 D HN 0.001 nan 8.370 nan 0.000 0.530 263 T N 1.010 115.641 114.554 0.128 0.000 2.737 263 T HA 0.005 4.356 4.350 0.003 0.000 0.265 263 T C 1.787 176.611 174.700 0.207 0.000 1.038 263 T CA 0.891 63.094 62.100 0.171 0.000 1.144 263 T CB -0.022 68.963 68.868 0.195 0.000 0.866 263 T HN 0.088 nan 8.240 nan 0.000 0.434 264 I N 1.251 121.945 120.570 0.206 0.000 2.202 264 I HA -0.076 4.095 4.170 0.003 0.000 0.242 264 I C 2.465 178.662 176.117 0.133 0.000 1.091 264 I CA 1.318 62.725 61.300 0.179 0.000 1.368 264 I CB -1.041 37.074 38.000 0.190 0.000 1.058 264 I HN 0.165 nan 8.210 nan 0.000 0.410 265 K N 1.704 122.178 120.400 0.125 0.000 2.059 265 K HA -0.217 4.105 4.320 0.003 0.000 0.212 265 K C 1.714 178.352 176.600 0.063 0.000 1.050 265 K CA 1.899 58.240 56.287 0.091 0.000 0.927 265 K CB -0.108 32.439 32.500 0.078 0.000 0.714 265 K HN 0.296 nan 8.250 nan 0.000 0.447 266 N N -0.198 118.543 118.700 0.069 0.000 2.333 266 N HA -0.032 4.710 4.740 0.003 0.000 0.178 266 N C 1.676 177.215 175.510 0.048 0.000 1.018 266 N CA 0.878 53.956 53.050 0.046 0.000 0.882 266 N CB -0.082 38.434 38.487 0.048 0.000 0.984 266 N HN 0.170 nan 8.380 nan 0.000 0.434 267 L N 0.324 121.610 121.223 0.104 0.000 2.109 267 L HA -0.047 4.295 4.340 0.003 0.000 0.207 267 L C 2.057 179.011 176.870 0.140 0.000 1.086 267 L CA 0.621 55.557 54.840 0.160 0.000 0.760 267 L CB -0.259 41.922 42.059 0.204 0.000 0.910 267 L HN -0.037 nan 8.230 nan 0.000 0.437 268 V N 0.042 120.002 119.914 0.077 0.000 2.295 268 V HA -0.301 3.821 4.120 0.003 0.000 0.246 268 V C 2.334 178.430 176.094 0.003 0.000 1.049 268 V CA 1.707 64.034 62.300 0.044 0.000 1.024 268 V CB -0.485 31.359 31.823 0.035 0.000 0.648 268 V HN 0.409 nan 8.190 nan 0.000 0.447 269 K N 0.482 120.871 120.400 -0.018 0.000 2.585 269 K HA -0.182 4.140 4.320 0.003 0.000 0.194 269 K C 1.742 178.272 176.600 -0.116 0.000 1.037 269 K CA 1.189 57.438 56.287 -0.065 0.000 0.964 269 K CB 0.021 32.492 32.500 -0.049 0.000 0.787 269 K HN 0.711 nan 8.250 nan 0.000 0.488 270 K N -2.727 117.586 120.400 -0.144 0.000 2.511 270 K HA 0.034 4.355 4.320 0.003 0.000 0.209 270 K C 0.649 177.035 176.600 -0.356 0.000 1.301 270 K CA -0.155 55.962 56.287 -0.283 0.000 0.967 270 K CB 0.126 32.400 32.500 -0.378 0.000 1.109 270 K HN -0.043 nan 8.250 nan 0.000 0.561 271 Y N 1.937 122.209 120.300 -0.047 0.000 2.467 271 Y HA 0.201 4.753 4.550 0.003 0.000 0.250 271 Y C 1.724 177.602 175.900 -0.037 0.000 1.155 271 Y CA 0.093 58.171 58.100 -0.037 0.000 1.249 271 Y CB 1.234 39.656 38.460 -0.064 0.000 1.146 271 Y HN 0.246 nan 8.280 nan 0.000 0.524 272 S N -1.713 114.013 115.700 0.043 0.000 2.540 272 S HA 0.088 4.559 4.470 0.003 0.000 0.218 272 S C 0.460 175.018 174.600 -0.070 0.000 0.977 272 S CA -0.426 57.776 58.200 0.003 0.000 0.918 272 S CB -0.045 63.138 63.200 -0.029 0.000 0.806 272 S HN 0.079 nan 8.310 nan 0.000 0.496 273 Q N 1.146 120.850 119.800 -0.159 0.000 2.286 273 Q HA 0.156 4.498 4.340 0.003 0.000 0.290 273 Q C -0.233 175.570 176.000 -0.328 0.000 1.049 273 Q CA 0.480 55.997 55.803 -0.476 0.000 0.923 273 Q CB -0.324 28.022 28.738 -0.653 0.000 1.183 273 Q HN 0.568 nan 8.270 nan 0.000 0.383 274 F N -1.148 118.806 119.950 0.007 0.000 2.746 274 F HA -0.229 4.300 4.527 0.003 0.000 0.315 274 F C 0.159 176.008 175.800 0.082 0.000 0.666 274 F CA -0.101 57.929 58.000 0.050 0.000 1.381 274 F CB -1.527 37.618 39.000 0.240 0.000 1.739 274 F HN 0.425 nan 8.300 nan 0.000 0.322 275 I N 1.993 122.636 120.570 0.123 0.000 2.325 275 I HA 0.177 4.349 4.170 0.003 0.000 0.291 275 I C 0.902 177.051 176.117 0.054 0.000 1.019 275 I CA -0.040 61.343 61.300 0.139 0.000 1.302 275 I CB 0.945 39.013 38.000 0.113 0.000 1.401 275 I HN 0.069 nan 8.210 nan 0.000 0.485 276 N N 6.335 125.062 118.700 0.046 0.000 2.346 276 N HA 0.177 4.919 4.740 0.003 0.000 0.225 276 N C -0.763 174.469 175.510 -0.463 0.000 1.144 276 N CA 0.238 53.166 53.050 -0.203 0.000 0.837 276 N CB 0.035 38.386 38.487 -0.227 0.000 1.069 276 N HN 0.326 nan 8.380 nan 0.000 0.487 277 F N 0.777 120.707 119.950 -0.033 0.000 2.551 277 F HA 0.432 4.961 4.527 0.003 0.000 0.316 277 F C -2.020 173.716 175.800 -0.107 0.000 1.089 277 F CA -2.484 55.488 58.000 -0.046 0.000 0.915 277 F CB 2.107 41.092 39.000 -0.025 0.000 1.186 277 F HN -0.168 nan 8.300 nan 0.000 0.456 278 P HA 0.211 nan 4.420 nan 0.000 0.271 278 P C -0.684 176.432 177.300 -0.305 0.000 1.216 278 P CA 0.293 63.261 63.100 -0.221 0.000 0.771 278 P CB 0.883 32.424 31.700 -0.265 0.000 0.864 279 I N 4.229 124.561 120.570 -0.395 0.000 2.382 279 I HA 0.298 4.470 4.170 0.003 0.000 0.286 279 I C -0.238 175.683 176.117 -0.327 0.000 1.002 279 I CA -0.843 60.300 61.300 -0.261 0.000 1.135 279 I CB 0.737 38.673 38.000 -0.106 0.000 1.288 279 I HN 0.259 nan 8.210 nan 0.000 0.448 280 Y N 5.265 125.562 120.300 -0.004 0.000 2.420 280 Y HA 0.631 5.183 4.550 0.003 0.000 0.334 280 Y C 0.161 176.224 175.900 0.273 0.000 1.094 280 Y CA -1.078 57.084 58.100 0.103 0.000 1.126 280 Y CB 1.942 40.399 38.460 -0.005 0.000 1.217 280 Y HN 0.308 nan 8.280 nan 0.000 0.462 281 V N -0.994 119.275 119.914 0.590 0.000 2.680 281 V HA 0.392 4.514 4.120 0.003 0.000 0.309 281 V C -0.877 175.636 176.094 0.699 0.000 1.052 281 V CA -1.311 61.353 62.300 0.607 0.000 0.908 281 V CB 1.931 33.966 31.823 0.353 0.000 1.001 281 V HN 0.960 nan 8.190 nan 0.000 0.431 282 W N 3.995 125.538 121.300 0.405 0.000 2.605 282 W HA 0.530 5.192 4.660 0.003 0.000 0.327 282 W C -0.502 176.138 176.519 0.202 0.000 1.332 282 W CA 0.522 57.877 57.345 0.016 0.000 1.403 282 W CB 1.090 30.448 29.460 -0.171 0.000 1.452 282 W HN 0.784 nan 8.180 nan 0.000 0.503 283 S N 3.132 118.796 115.700 -0.059 0.000 2.599 283 S HA 0.419 4.891 4.470 0.003 0.000 0.287 283 S C -0.483 173.861 174.600 -0.426 0.000 1.105 283 S CA -0.690 57.457 58.200 -0.088 0.000 0.899 283 S CB 2.047 65.232 63.200 -0.024 0.000 1.100 283 S HN 0.309 nan 8.310 nan 0.000 0.482 284 S N 1.893 117.226 115.700 -0.611 0.000 2.601 284 S HA 0.630 5.102 4.470 0.003 0.000 0.271 284 S C -0.059 174.268 174.600 -0.455 0.000 1.305 284 S CA -0.781 56.910 58.200 -0.849 0.000 1.022 284 S CB 0.478 63.136 63.200 -0.904 0.000 0.940 284 S HN 0.744 nan 8.310 nan 0.000 0.525 331 W N 2.906 123.995 121.300 -0.352 0.000 2.565 331 W HA 0.561 5.222 4.660 0.003 0.000 0.325 331 W C 0.251 176.089 176.519 -1.135 0.000 1.408 331 W CA 0.732 57.647 57.345 -0.718 0.000 1.350 331 W CB 0.339 29.469 29.460 -0.549 0.000 1.426 331 W HN 0.706 nan 8.180 nan 0.000 0.538 332 D N 1.979 121.810 120.400 -0.948 0.000 2.609 332 D HA 0.307 4.949 4.640 0.003 0.000 0.239 332 D C -1.375 174.574 176.300 -0.585 0.000 1.229 332 D CA -1.085 52.398 54.000 -0.861 0.000 0.808 332 D CB 0.845 41.409 40.800 -0.393 0.000 1.448 332 D HN 0.183 nan 8.370 nan 0.000 0.433 333 W N 1.269 122.459 121.300 -0.183 0.000 2.193 333 W HA 0.293 4.954 4.660 0.003 0.000 0.338 333 W C 0.744 177.305 176.519 0.070 0.000 1.310 333 W CA -0.132 57.223 57.345 0.017 0.000 1.243 333 W CB 0.435 29.854 29.460 -0.069 0.000 1.165 333 W HN 0.206 nan 8.180 nan 0.000 0.566 334 E N 3.178 123.666 120.200 0.479 0.000 2.241 334 E HA 0.233 4.585 4.350 0.003 0.000 0.263 334 E C -1.498 175.311 176.600 0.349 0.000 0.882 334 E CA -1.200 55.394 56.400 0.323 0.000 0.769 334 E CB 1.263 31.058 29.700 0.158 0.000 1.185 334 E HN 0.401 nan 8.360 nan 0.000 0.415 335 L N 5.298 126.684 121.223 0.272 0.000 2.513 335 L HA 0.050 4.392 4.340 0.003 0.000 0.272 335 L C 0.391 177.238 176.870 -0.039 0.000 1.187 335 L CA 0.508 55.338 54.840 -0.017 0.000 0.895 335 L CB 0.577 42.620 42.059 -0.026 0.000 1.147 335 L HN 0.827 nan 8.230 nan 0.000 0.483 336 M N 2.629 122.168 119.600 -0.102 0.000 2.657 336 M HA 0.163 4.644 4.480 0.003 0.000 0.262 336 M C 0.367 176.609 176.300 -0.097 0.000 1.213 336 M CA 0.560 55.822 55.300 -0.063 0.000 1.182 336 M CB -1.007 31.576 32.600 -0.029 0.000 1.303 336 M HN 0.788 nan 8.290 nan 0.000 0.501 337 N N 0.336 118.953 118.700 -0.139 0.000 2.563 337 N HA 0.254 4.995 4.740 0.003 0.000 0.288 337 N C -1.267 174.149 175.510 -0.156 0.000 1.246 337 N CA -0.358 52.604 53.050 -0.147 0.000 0.946 337 N CB 1.026 39.427 38.487 -0.143 0.000 1.213 337 N HN -0.189 nan 8.380 nan 0.000 0.578 338 D N -0.252 120.046 120.400 -0.170 0.000 2.344 338 D HA 0.271 4.913 4.640 0.003 0.000 0.239 338 D C 0.666 176.852 176.300 -0.191 0.000 1.064 338 D CA -0.647 53.251 54.000 -0.171 0.000 0.829 338 D CB 1.211 41.906 40.800 -0.175 0.000 1.129 338 D HN 0.606 nan 8.370 nan 0.000 0.506 339 I N 2.906 123.366 120.570 -0.182 0.000 2.546 339 I HA -0.060 4.112 4.170 0.003 0.000 0.255 339 I C 0.920 176.882 176.117 -0.258 0.000 1.163 339 I CA 0.439 61.617 61.300 -0.204 0.000 1.457 339 I CB 0.055 37.950 38.000 -0.175 0.000 1.092 339 I HN 0.234 nan 8.210 nan 0.000 0.434 340 K N 3.022 123.270 120.400 -0.252 0.000 2.436 340 K HA 0.103 4.425 4.320 0.003 0.000 0.282 340 K C -2.243 174.097 176.600 -0.434 0.000 1.044 340 K CA -1.426 54.677 56.287 -0.306 0.000 1.028 340 K CB 0.442 32.798 32.500 -0.239 0.000 0.919 340 K HN 0.010 nan 8.250 nan 0.000 0.474 341 P HA -0.012 nan 4.420 nan 0.000 0.271 341 P C 0.558 177.313 177.300 -0.907 0.000 1.216 341 P CA -0.137 62.288 63.100 -1.125 0.000 0.776 341 P CB 0.466 30.956 31.700 -2.015 0.000 0.881 342 I N -0.011 120.102 120.570 -0.762 0.000 2.756 342 I HA -0.072 4.100 4.170 0.003 0.000 0.262 342 I C 1.180 177.049 176.117 -0.414 0.000 1.225 342 I CA 0.607 61.615 61.300 -0.486 0.000 1.472 342 I CB -0.657 37.128 38.000 -0.358 0.000 1.094 342 I HN 0.345 nan 8.210 nan 0.000 0.454 343 W N 0.806 121.891 121.300 -0.359 0.000 2.800 343 W HA 0.175 4.837 4.660 0.003 0.000 0.249 343 W C 1.821 178.355 176.519 0.024 0.000 1.294 343 W CA 0.062 57.285 57.345 -0.204 0.000 1.402 343 W CB -0.764 28.581 29.460 -0.192 0.000 1.126 343 W HN 0.026 nan 8.180 nan 0.000 0.652 344 Q N 1.238 120.889 119.800 -0.249 0.000 2.376 344 Q HA 0.145 4.487 4.340 0.003 0.000 0.206 344 Q C 0.602 176.563 176.000 -0.066 0.000 0.921 344 Q CA 0.600 56.319 55.803 -0.139 0.000 0.911 344 Q CB -0.136 28.426 28.738 -0.294 0.000 1.032 344 Q HN 0.393 nan 8.270 nan 0.000 0.510 345 R N 1.679 122.128 120.500 -0.085 0.000 2.594 345 R HA 0.178 4.520 4.340 0.003 0.000 0.272 345 R C -2.238 174.121 176.300 0.099 0.000 1.074 345 R CA -1.517 54.561 56.100 -0.037 0.000 1.105 345 R CB -0.190 30.049 30.300 -0.101 0.000 1.008 345 R HN -0.044 nan 8.270 nan 0.000 0.472 346 P HA 0.051 nan 4.420 nan 0.000 0.271 346 P C -0.068 177.326 177.300 0.157 0.000 1.218 346 P CA 0.036 63.183 63.100 0.079 0.000 0.780 346 P CB 0.905 32.622 31.700 0.030 0.000 0.901 347 S N 1.412 117.221 115.700 0.182 0.000 2.400 347 S HA -0.204 4.268 4.470 0.003 0.000 0.232 347 S C 2.161 176.895 174.600 0.225 0.000 1.025 347 S CA 1.934 60.322 58.200 0.313 0.000 0.993 347 S CB -0.908 62.429 63.200 0.229 0.000 0.808 347 S HN 0.656 nan 8.310 nan 0.000 0.478 348 K N 1.428 121.905 120.400 0.128 0.000 2.209 348 K HA -0.089 4.232 4.320 0.003 0.000 0.204 348 K C 1.655 178.302 176.600 0.080 0.000 1.048 348 K CA 1.649 57.993 56.287 0.094 0.000 0.940 348 K CB -0.728 31.805 32.500 0.056 0.000 0.729 348 K HN 0.681 nan 8.250 nan 0.000 0.451 349 E N -0.407 119.832 120.200 0.065 0.000 2.276 349 E HA 0.084 4.435 4.350 0.003 0.000 0.193 349 E C -0.087 176.514 176.600 0.002 0.000 0.983 349 E CA -0.030 56.385 56.400 0.025 0.000 0.861 349 E CB 0.537 30.235 29.700 -0.002 0.000 0.817 349 E HN 0.286 nan 8.360 nan 0.000 0.485 350 V N 3.737 123.652 119.914 0.000 0.000 2.470 350 V HA 0.008 4.130 4.120 0.003 0.000 0.276 350 V C 0.513 176.576 176.094 -0.052 0.000 1.040 350 V CA -0.098 62.113 62.300 -0.148 0.000 1.008 350 V CB 0.624 32.181 31.823 -0.443 0.000 0.990 350 V HN 0.092 nan 8.190 nan 0.000 0.477 351 E N 2.947 123.111 120.200 -0.060 0.000 2.371 351 E HA 0.036 4.388 4.350 0.003 0.000 0.257 351 E C 0.810 177.501 176.600 0.151 0.000 1.134 351 E CA -0.211 56.225 56.400 0.061 0.000 0.919 351 E CB 0.891 30.614 29.700 0.039 0.000 1.025 351 E HN 0.756 nan 8.360 nan 0.000 0.438 352 D N 0.891 121.447 120.400 0.261 0.000 2.117 352 D HA -0.172 4.470 4.640 0.003 0.000 0.197 352 D C 0.836 177.296 176.300 0.266 0.000 0.987 352 D CA 1.324 55.547 54.000 0.372 0.000 0.829 352 D CB 0.215 41.200 40.800 0.308 0.000 0.961 352 D HN 0.287 nan 8.370 nan 0.000 0.460 353 D N 0.347 120.851 120.400 0.173 0.000 2.117 353 D HA -0.144 4.498 4.640 0.003 0.000 0.197 353 D C 1.908 178.295 176.300 0.146 0.000 0.987 353 D CA 0.783 54.869 54.000 0.142 0.000 0.829 353 D CB -0.290 40.570 40.800 0.100 0.000 0.961 353 D HN 0.511 nan 8.370 nan 0.000 0.460 354 E N -0.337 119.924 120.200 0.102 0.000 2.110 354 E HA -0.172 4.180 4.350 0.003 0.000 0.193 354 E C 1.992 178.658 176.600 0.110 0.000 0.988 354 E CA 0.694 57.162 56.400 0.114 0.000 0.804 354 E CB -0.111 29.567 29.700 -0.036 0.000 0.745 354 E HN 0.377 nan 8.360 nan 0.000 0.458 355 Y N 1.088 121.408 120.300 0.033 0.000 2.242 355 Y HA -0.124 4.428 4.550 0.003 0.000 0.291 355 Y C 2.153 178.084 175.900 0.052 0.000 1.137 355 Y CA 1.050 59.099 58.100 -0.084 0.000 1.181 355 Y CB -0.036 37.983 38.460 -0.735 0.000 0.989 355 Y HN -0.104 nan 8.280 nan 0.000 0.527 356 K N -0.374 120.148 120.400 0.204 0.000 2.057 356 K HA -0.093 4.229 4.320 0.003 0.000 0.206 356 K C 2.371 179.056 176.600 0.141 0.000 1.050 356 K CA 1.065 57.462 56.287 0.182 0.000 0.935 356 K CB -0.350 32.256 32.500 0.176 0.000 0.715 356 K HN 0.230 nan 8.250 nan 0.000 0.439 357 A N 0.985 123.904 122.820 0.166 0.000 1.972 357 A HA -0.165 4.157 4.320 0.003 0.000 0.219 357 A C 1.966 179.566 177.584 0.026 0.000 1.169 357 A CA 1.067 53.215 52.037 0.184 0.000 0.635 357 A CB -0.700 18.508 19.000 0.346 0.000 0.810 357 A HN 0.394 nan 8.150 nan 0.000 0.446 358 F N -1.247 118.482 119.950 -0.368 0.000 2.113 358 F HA -0.204 4.324 4.527 0.003 0.000 0.297 358 F C 2.188 177.798 175.800 -0.317 0.000 1.103 358 F CA 1.888 59.444 58.000 -0.741 0.000 1.248 358 F CB -0.282 38.418 39.000 -0.500 0.000 0.999 358 F HN 0.364 nan 8.300 nan 0.000 0.475 359 Y N 1.778 121.696 120.300 -0.638 0.000 2.114 359 Y HA -0.282 4.270 4.550 0.003 0.000 0.282 359 Y C 2.231 177.481 175.900 -1.082 0.000 1.165 359 Y CA 2.193 59.515 58.100 -1.297 0.000 1.148 359 Y CB -0.536 37.263 38.460 -1.102 0.000 0.972 359 Y HN 0.009 nan 8.280 nan 0.000 0.504 360 K N -0.261 119.790 120.400 -0.582 0.000 2.148 360 K HA -0.126 4.196 4.320 0.003 0.000 0.204 360 K C 2.335 178.694 176.600 -0.402 0.000 1.050 360 K CA 1.363 57.377 56.287 -0.456 0.000 0.942 360 K CB -0.311 32.108 32.500 -0.134 0.000 0.724 360 K HN 0.471 nan 8.250 nan 0.000 0.446 361 S N 1.194 116.716 115.700 -0.296 0.000 2.419 361 S HA -0.154 4.318 4.470 0.003 0.000 0.233 361 S C 1.574 176.140 174.600 -0.056 0.000 1.016 361 S CA 0.911 59.079 58.200 -0.055 0.000 0.974 361 S CB -0.496 62.810 63.200 0.177 0.000 0.786 361 S HN 0.460 nan 8.310 nan 0.000 0.492 362 F N 0.970 120.718 119.950 -0.337 0.000 2.683 362 F HA 0.613 5.142 4.527 0.003 0.000 0.306 362 F C 1.069 176.686 175.800 -0.306 0.000 1.102 362 F CA -0.126 57.706 58.000 -0.281 0.000 1.244 362 F CB 0.200 39.027 39.000 -0.289 0.000 1.029 362 F HN 0.288 nan 8.300 nan 0.000 0.545 363 S N -1.816 113.495 115.700 -0.649 0.000 2.700 363 S HA 0.512 4.984 4.470 0.003 0.000 0.272 363 S C 0.831 175.193 174.600 -0.397 0.000 1.052 363 S CA 0.370 58.245 58.200 -0.542 0.000 1.317 363 S CB -0.126 62.561 63.200 -0.855 0.000 1.212 363 S HN 0.666 nan 8.310 nan 0.000 0.675 364 K N 1.840 122.023 120.400 -0.362 0.000 1.882 364 K HA -0.348 3.974 4.320 0.003 0.000 0.199 364 K C 0.711 177.199 176.600 -0.187 0.000 1.562 364 K CA 2.641 58.803 56.287 -0.208 0.000 0.515 364 K CB -2.544 29.889 32.500 -0.112 0.000 0.682 364 K HN 0.964 nan 8.250 nan 0.000 0.843 365 E N -2.304 117.840 120.200 -0.093 0.000 4.067 365 E HA -0.191 4.161 4.350 0.003 0.000 0.346 365 E C 0.489 177.085 176.600 -0.007 0.000 0.613 365 E CA 2.025 58.401 56.400 -0.040 0.000 1.252 365 E CB -1.796 27.885 29.700 -0.031 0.000 1.731 365 E HN 2.173 nan 8.360 nan 0.000 0.406 366 S N 1.150 116.840 115.700 -0.016 0.000 3.559 366 S HA -0.224 4.248 4.470 0.003 0.000 0.369 366 S C -0.866 173.759 174.600 0.042 0.000 0.987 366 S CA 1.465 59.674 58.200 0.016 0.000 1.187 366 S CB -1.106 62.107 63.200 0.022 0.000 0.914 366 S HN 0.487 nan 8.310 nan 0.000 0.480 367 D N -0.261 120.179 120.400 0.067 0.000 2.859 367 D HA 0.463 5.105 4.640 0.003 0.000 0.223 367 D C -0.855 175.523 176.300 0.129 0.000 1.218 367 D CA -0.845 53.205 54.000 0.084 0.000 0.850 367 D CB 0.520 41.361 40.800 0.069 0.000 1.656 367 D HN -0.000 nan 8.370 nan 0.000 0.484 368 D N 1.432 121.887 120.400 0.092 0.000 2.419 368 D HA 0.174 4.816 4.640 0.003 0.000 0.236 368 D C -1.827 174.423 176.300 -0.083 0.000 1.165 368 D CA -0.400 53.636 54.000 0.061 0.000 0.882 368 D CB 0.106 40.954 40.800 0.079 0.000 1.201 368 D HN 0.258 nan 8.370 nan 0.000 0.443 369 P HA 0.046 nan 4.420 nan 0.000 0.274 369 P C 0.608 177.853 177.300 -0.092 0.000 1.237 369 P CA -0.427 62.332 63.100 -0.568 0.000 0.793 369 P CB 0.919 32.166 31.700 -0.755 0.000 0.977 370 M N 0.613 120.208 119.600 -0.009 0.000 2.175 370 M HA 0.022 4.504 4.480 0.003 0.000 0.264 370 M C 0.328 176.690 176.300 0.103 0.000 1.063 370 M CA 1.682 57.040 55.300 0.096 0.000 1.119 370 M CB -0.100 32.614 32.600 0.189 0.000 1.377 370 M HN 0.522 nan 8.290 nan 0.000 0.415 371 A N -1.075 121.814 122.820 0.115 0.000 2.601 371 A HA 0.566 4.888 4.320 0.003 0.000 0.291 371 A C -1.924 175.741 177.584 0.136 0.000 1.075 371 A CA -0.750 51.319 52.037 0.055 0.000 0.671 371 A CB 0.805 19.822 19.000 0.029 0.000 1.277 371 A HN 0.484 nan 8.150 nan 0.000 0.417 372 Y N -1.164 119.113 120.300 -0.037 0.000 2.571 372 Y HA 0.869 5.421 4.550 0.003 0.000 0.341 372 Y C -1.370 174.405 175.900 -0.207 0.000 1.076 372 Y CA -1.610 56.369 58.100 -0.200 0.000 1.029 372 Y CB 1.155 39.435 38.460 -0.300 0.000 1.308 372 Y HN 0.837 nan 8.280 nan 0.000 0.461 373 I N 2.173 122.738 120.570 -0.009 0.000 2.619 373 I HA 0.433 4.605 4.170 0.003 0.000 0.292 373 I C -1.684 174.554 176.117 0.201 0.000 1.100 373 I CA -0.573 60.766 61.300 0.065 0.000 1.043 373 I CB 1.993 40.044 38.000 0.085 0.000 1.239 373 I HN 0.938 nan 8.210 nan 0.000 0.420 374 H N 7.780 126.917 119.070 0.111 0.000 2.860 374 H HA 0.526 5.084 4.556 0.003 0.000 0.312 374 H C -1.865 173.583 175.328 0.201 0.000 0.995 374 H CA -0.705 55.424 56.048 0.135 0.000 1.311 374 H CB 0.944 30.823 29.762 0.196 0.000 1.478 374 H HN 0.518 nan 8.280 nan 0.000 0.508 375 F N 1.663 121.562 119.950 -0.084 0.000 2.640 375 F HA 0.584 5.113 4.527 0.003 0.000 0.324 375 F C -1.050 174.620 175.800 -0.215 0.000 1.077 375 F CA -1.088 56.799 58.000 -0.189 0.000 0.965 375 F CB 2.055 40.985 39.000 -0.117 0.000 1.351 375 F HN 0.251 nan 8.300 nan 0.000 0.487 376 T N 0.980 115.476 114.554 -0.097 0.000 2.861 376 T HA 0.770 5.122 4.350 0.003 0.000 0.287 376 T C -1.100 173.506 174.700 -0.156 0.000 1.003 376 T CA -0.392 61.578 62.100 -0.217 0.000 0.977 376 T CB 1.018 69.790 68.868 -0.160 0.000 0.996 376 T HN 1.158 nan 8.240 nan 0.000 0.448 377 A N 4.136 126.718 122.820 -0.398 0.000 2.305 377 A HA 0.791 5.113 4.320 0.003 0.000 0.322 377 A C -0.187 177.285 177.584 -0.187 0.000 1.187 377 A CA -0.617 51.212 52.037 -0.346 0.000 0.825 377 A CB 0.704 19.247 19.000 -0.762 0.000 1.164 377 A HN 0.797 nan 8.150 nan 0.000 0.498 378 E N 0.468 120.612 120.200 -0.093 0.000 2.263 378 E HA 0.706 5.058 4.350 0.003 0.000 0.264 378 E C 0.516 177.107 176.600 -0.014 0.000 0.923 378 E CA 0.326 56.700 56.400 -0.044 0.000 0.802 378 E CB 1.998 31.676 29.700 -0.036 0.000 1.228 378 E HN 1.400 nan 8.360 nan 0.000 0.417 379 G N 1.773 110.575 108.800 0.004 0.000 2.541 379 G HA2 -0.261 3.701 3.960 0.003 0.000 0.208 379 G HA3 -0.261 3.701 3.960 0.003 0.000 0.208 379 G C 0.809 175.731 174.900 0.037 0.000 1.191 379 G CA 0.177 45.288 45.100 0.019 0.000 1.217 379 G HN 0.521 nan 8.290 nan 0.000 0.566 380 E N -0.505 119.726 120.200 0.052 0.000 2.106 380 E HA 0.230 4.582 4.350 0.003 0.000 0.192 380 E C 0.863 177.514 176.600 0.085 0.000 0.984 380 E CA 1.514 57.952 56.400 0.063 0.000 0.806 380 E CB 0.073 29.811 29.700 0.064 0.000 0.750 380 E HN 0.686 nan 8.360 nan 0.000 0.458 381 V N 0.383 120.369 119.914 0.119 0.000 2.876 381 V HA 0.343 4.465 4.120 0.003 0.000 0.312 381 V C -0.898 175.300 176.094 0.173 0.000 1.085 381 V CA -0.381 62.018 62.300 0.166 0.000 0.945 381 V CB 2.133 34.090 31.823 0.222 0.000 1.017 381 V HN 0.289 nan 8.190 nan 0.000 0.428 382 T N 3.188 117.842 114.554 0.166 0.000 2.807 382 T HA 0.879 5.231 4.350 0.003 0.000 0.279 382 T C -0.876 173.957 174.700 0.222 0.000 0.993 382 T CA -0.481 61.675 62.100 0.094 0.000 0.970 382 T CB 1.275 70.173 68.868 0.048 0.000 0.950 382 T HN 1.349 nan 8.240 nan 0.000 0.441 383 F N -1.165 118.796 119.950 0.019 0.000 2.746 383 F HA 0.691 5.219 4.527 0.003 0.000 0.311 383 F C -1.639 174.129 175.800 -0.053 0.000 1.135 383 F CA -1.358 56.638 58.000 -0.007 0.000 0.954 383 F CB 1.243 40.235 39.000 -0.013 0.000 1.276 383 F HN 0.559 nan 8.300 nan 0.000 0.440 384 K N 1.486 121.935 120.400 0.081 0.000 2.156 384 K HA 0.784 5.105 4.320 0.003 0.000 0.250 384 K C -1.069 175.507 176.600 -0.041 0.000 0.955 384 K CA -1.145 55.097 56.287 -0.075 0.000 0.855 384 K CB 2.032 34.587 32.500 0.091 0.000 1.101 384 K HN 0.778 nan 8.250 nan 0.000 0.434 385 S N 1.695 117.191 115.700 -0.340 0.000 2.550 385 S HA 0.597 5.069 4.470 0.003 0.000 0.270 385 S C -1.626 172.865 174.600 -0.181 0.000 1.145 385 S CA -0.773 57.225 58.200 -0.338 0.000 0.852 385 S CB 0.888 63.798 63.200 -0.482 0.000 1.119 385 S HN 0.506 nan 8.310 nan 0.000 0.465 386 I N 3.689 124.242 120.570 -0.029 0.000 2.478 386 I HA 0.459 4.630 4.170 0.003 0.000 0.287 386 I C -1.090 174.998 176.117 -0.047 0.000 1.042 386 I CA -0.563 60.761 61.300 0.040 0.000 1.067 386 I CB 1.679 39.777 38.000 0.164 0.000 1.233 386 I HN 0.459 nan 8.210 nan 0.000 0.431 387 L N 5.851 127.010 121.223 -0.107 0.000 2.354 387 L HA 0.649 4.991 4.340 0.003 0.000 0.269 387 L C -1.224 175.500 176.870 -0.243 0.000 1.005 387 L CA -0.659 54.155 54.840 -0.043 0.000 0.819 387 L CB 2.123 44.254 42.059 0.120 0.000 1.311 387 L HN 0.362 nan 8.230 nan 0.000 0.423 388 F N 0.437 120.513 119.950 0.210 0.000 2.576 388 F HA 0.549 5.078 4.527 0.003 0.000 0.313 388 F C -0.268 175.600 175.800 0.113 0.000 1.078 388 F CA -0.929 57.173 58.000 0.171 0.000 0.921 388 F CB 2.159 41.286 39.000 0.212 0.000 1.232 388 F HN -0.083 nan 8.300 nan 0.000 0.459 389 V N 4.312 124.397 119.914 0.286 0.000 2.347 389 V HA 0.371 4.493 4.120 0.003 0.000 0.280 389 V C -2.056 174.134 176.094 0.159 0.000 1.021 389 V CA -1.923 60.513 62.300 0.226 0.000 0.847 389 V CB 1.154 33.139 31.823 0.269 0.000 0.990 389 V HN 0.467 nan 8.190 nan 0.000 0.444 390 P HA 0.127 nan 4.420 nan 0.000 0.271 390 P C 0.712 178.149 177.300 0.229 0.000 1.244 390 P CA -0.009 63.216 63.100 0.209 0.000 0.793 390 P CB 0.629 32.514 31.700 0.308 0.000 0.984 391 T N -1.940 112.705 114.554 0.152 0.000 3.023 391 T HA 0.053 4.404 4.350 0.003 0.000 0.266 391 T C 0.671 175.397 174.700 0.042 0.000 1.093 391 T CA 0.858 63.018 62.100 0.100 0.000 1.129 391 T CB -0.108 68.795 68.868 0.059 0.000 0.899 391 T HN 0.398 nan 8.240 nan 0.000 0.491 392 S N 0.249 115.986 115.700 0.060 0.000 2.569 392 S HA 0.697 5.169 4.470 0.003 0.000 0.280 392 S C -0.636 173.931 174.600 -0.054 0.000 1.111 392 S CA -1.136 57.006 58.200 -0.097 0.000 0.887 392 S CB 1.859 65.022 63.200 -0.062 0.000 1.095 392 S HN 0.411 nan 8.310 nan 0.000 0.476 393 A N 3.548 126.178 122.820 -0.317 0.000 2.451 393 A HA 0.542 4.863 4.320 0.003 0.000 0.266 393 A C -2.117 175.453 177.584 -0.022 0.000 1.119 393 A CA -0.987 50.953 52.037 -0.162 0.000 0.786 393 A CB -0.748 18.017 19.000 -0.392 0.000 1.061 393 A HN 0.513 nan 8.150 nan 0.000 0.503 394 P HA 0.586 nan 4.420 nan 0.000 0.276 394 P C -0.031 177.308 177.300 0.065 0.000 1.230 394 P CA 0.093 63.247 63.100 0.091 0.000 0.776 394 P CB 0.966 32.770 31.700 0.173 0.000 0.888 409 I N 2.875 123.561 120.570 0.194 0.000 2.355 409 I HA 0.252 4.424 4.170 0.003 0.000 0.288 409 I C -0.737 175.390 176.117 0.018 0.000 0.999 409 I CA -0.609 60.743 61.300 0.088 0.000 1.163 409 I CB 1.498 39.532 38.000 0.056 0.000 1.316 409 I HN -0.056 nan 8.210 nan 0.000 0.454 410 K N 5.753 126.146 120.400 -0.012 0.000 2.297 410 K HA 0.356 4.678 4.320 0.003 0.000 0.286 410 K C -0.755 175.820 176.600 -0.043 0.000 1.053 410 K CA -0.567 55.731 56.287 0.018 0.000 0.940 410 K CB 1.248 33.819 32.500 0.119 0.000 1.019 410 K HN 0.289 nan 8.250 nan 0.000 0.475 411 L N 4.775 125.866 121.223 -0.221 0.000 2.287 411 L HA 0.363 4.705 4.340 0.003 0.000 0.287 411 L C -1.555 175.111 176.870 -0.340 0.000 1.022 411 L CA -0.242 54.446 54.840 -0.253 0.000 0.814 411 L CB 0.342 42.183 42.059 -0.364 0.000 1.217 411 L HN 0.470 nan 8.230 nan 0.000 0.420 412 Y N 3.573 123.752 120.300 -0.203 0.000 2.429 412 Y HA 0.676 5.227 4.550 0.003 0.000 0.342 412 Y C -0.354 175.499 175.900 -0.079 0.000 1.004 412 Y CA -0.976 57.066 58.100 -0.098 0.000 1.075 412 Y CB 2.285 40.772 38.460 0.045 0.000 1.214 412 Y HN 0.247 nan 8.280 nan 0.000 0.455 413 V N 3.941 123.900 119.914 0.075 0.000 2.376 413 V HA 0.363 4.485 4.120 0.003 0.000 0.287 413 V C -0.298 175.846 176.094 0.083 0.000 1.015 413 V CA -1.227 61.097 62.300 0.040 0.000 0.834 413 V CB 1.156 32.957 31.823 -0.037 0.000 1.001 413 V HN 0.814 nan 8.190 nan 0.000 0.428 414 R N 4.126 124.684 120.500 0.097 0.000 3.336 414 R HA -0.212 4.129 4.340 0.003 0.000 0.260 414 R C 0.819 177.186 176.300 0.111 0.000 1.032 414 R CA 0.652 56.804 56.100 0.086 0.000 0.693 414 R CB -1.352 28.977 30.300 0.049 0.000 1.134 414 R HN 0.846 nan 8.270 nan 0.000 0.433 415 R N -3.548 117.065 120.500 0.189 0.000 3.954 415 R HA -0.184 4.158 4.340 0.003 0.000 0.422 415 R C -0.474 176.022 176.300 0.326 0.000 1.091 415 R CA 1.328 57.565 56.100 0.230 0.000 1.168 415 R CB -1.434 28.904 30.300 0.062 0.000 1.752 415 R HN 0.156 nan 8.270 nan 0.000 0.547 416 V N 1.926 122.011 119.914 0.284 0.000 2.370 416 V HA 0.289 4.411 4.120 0.003 0.000 0.283 416 V C 0.233 176.389 176.094 0.102 0.000 1.023 416 V CA -0.643 61.779 62.300 0.203 0.000 0.857 416 V CB 1.075 32.951 31.823 0.088 0.000 0.985 416 V HN 0.144 nan 8.190 nan 0.000 0.443 417 F N 6.091 125.945 119.950 -0.160 0.000 2.578 417 F HA 0.196 4.725 4.527 0.003 0.000 0.376 417 F C 0.832 176.421 175.800 -0.351 0.000 1.085 417 F CA 0.232 57.859 58.000 -0.623 0.000 1.260 417 F CB 0.512 39.219 39.000 -0.488 0.000 1.095 417 F HN 0.336 nan 8.300 nan 0.000 0.573 418 I N 2.501 122.242 120.570 -1.383 0.000 3.518 418 I HA 0.163 4.335 4.170 0.003 0.000 0.260 418 I C 0.721 176.050 176.117 -1.313 0.000 1.148 418 I CA 0.691 61.380 61.300 -1.018 0.000 1.440 418 I CB -0.442 37.161 38.000 -0.661 0.000 1.485 418 I HN 0.600 nan 8.210 nan 0.000 0.456 419 T N 0.791 114.421 114.554 -1.540 0.000 2.827 419 T HA 0.288 4.640 4.350 0.003 0.000 0.328 419 T C -1.620 172.730 174.700 -0.584 0.000 1.598 419 T CA -0.356 61.164 62.100 -0.968 0.000 1.043 419 T CB 1.598 69.936 68.868 -0.884 0.000 1.447 419 T HN 0.314 nan 8.240 nan 0.000 0.491 420 D N 0.334 120.638 120.400 -0.160 0.000 2.563 420 D HA 0.258 4.900 4.640 0.003 0.000 0.237 420 D C 0.278 176.579 176.300 0.001 0.000 1.282 420 D CA -0.225 53.762 54.000 -0.022 0.000 0.816 420 D CB 0.464 41.332 40.800 0.113 0.000 1.066 420 D HN 0.366 nan 8.370 nan 0.000 0.501 421 D N -0.023 120.368 120.400 -0.014 0.000 2.363 421 D HA 0.111 4.753 4.640 0.003 0.000 0.214 421 D C -0.313 176.180 176.300 0.323 0.000 1.093 421 D CA -0.164 53.906 54.000 0.118 0.000 0.837 421 D CB 0.183 41.045 40.800 0.103 0.000 0.948 421 D HN 0.325 nan 8.370 nan 0.000 0.507 422 F N 2.095 122.034 119.950 -0.017 0.000 2.413 422 F HA 0.081 4.610 4.527 0.003 0.000 0.359 422 F C 2.129 177.903 175.800 -0.043 0.000 1.122 422 F CA -0.717 57.240 58.000 -0.073 0.000 1.160 422 F CB 0.831 39.758 39.000 -0.122 0.000 1.146 422 F HN 0.076 nan 8.300 nan 0.000 0.514 423 H N 1.495 120.640 119.070 0.125 0.000 2.497 423 H HA -0.043 4.515 4.556 0.003 0.000 0.282 423 H C 0.816 176.166 175.328 0.037 0.000 1.003 423 H CA 0.728 56.821 56.048 0.075 0.000 1.307 423 H CB -0.250 29.541 29.762 0.049 0.000 1.437 423 H HN 0.522 nan 8.280 nan 0.000 0.544 424 D N 0.738 120.858 120.400 -0.467 0.000 2.323 424 D HA -0.041 4.601 4.640 0.003 0.000 0.239 424 D C 1.518 177.731 176.300 -0.146 0.000 1.129 424 D CA -0.100 53.731 54.000 -0.282 0.000 0.865 424 D CB -0.102 40.453 40.800 -0.408 0.000 0.913 424 D HN 0.224 nan 8.370 nan 0.000 0.517 425 M N -0.368 119.189 119.600 -0.072 0.000 2.123 425 M HA 0.057 4.539 4.480 0.003 0.000 0.263 425 M C 0.771 177.034 176.300 -0.061 0.000 1.069 425 M CA 0.974 56.250 55.300 -0.039 0.000 1.133 425 M CB -0.303 32.303 32.600 0.011 0.000 1.356 425 M HN 0.106 nan 8.290 nan 0.000 0.415 426 M N 0.681 120.242 119.600 -0.065 0.000 2.528 426 M HA 0.422 4.903 4.480 0.003 0.000 0.321 426 M C -2.217 174.013 176.300 -0.117 0.000 1.153 426 M CA -2.517 52.709 55.300 -0.123 0.000 0.951 426 M CB 1.157 33.653 32.600 -0.173 0.000 1.705 426 M HN -0.142 nan 8.290 nan 0.000 0.451 427 P HA 0.131 nan 4.420 nan 0.000 0.272 427 P C 0.325 177.560 177.300 -0.108 0.000 1.230 427 P CA -0.112 62.930 63.100 -0.097 0.000 0.788 427 P CB 0.996 32.648 31.700 -0.079 0.000 0.949 428 K N 1.673 122.089 120.400 0.028 0.000 2.173 428 K HA -0.230 4.092 4.320 0.003 0.000 0.207 428 K C 1.993 178.641 176.600 0.080 0.000 1.046 428 K CA 1.900 58.225 56.287 0.065 0.000 0.929 428 K CB -0.624 31.939 32.500 0.104 0.000 0.720 428 K HN 0.582 nan 8.250 nan 0.000 0.453 429 Y N -1.095 119.232 120.300 0.046 0.000 2.439 429 Y HA 0.051 4.603 4.550 0.003 0.000 0.292 429 Y C 0.995 176.945 175.900 0.083 0.000 1.130 429 Y CA 0.477 58.629 58.100 0.087 0.000 1.254 429 Y CB -0.127 38.391 38.460 0.096 0.000 1.000 429 Y HN -0.083 nan 8.280 nan 0.000 0.554 430 L N 2.511 123.378 121.223 -0.592 0.000 2.848 430 L HA 0.121 4.462 4.340 0.003 0.000 0.240 430 L C 1.224 177.661 176.870 -0.722 0.000 1.232 430 L CA -0.094 54.263 54.840 -0.805 0.000 1.031 430 L CB -0.434 41.120 42.059 -0.842 0.000 1.338 430 L HN 0.364 nan 8.230 nan 0.000 0.509 431 N N 0.960 119.454 118.700 -0.344 0.000 2.443 431 N HA -0.262 4.480 4.740 0.003 0.000 0.184 431 N C 1.476 176.771 175.510 -0.358 0.000 1.037 431 N CA 1.265 54.198 53.050 -0.196 0.000 0.896 431 N CB -0.607 37.894 38.487 0.023 0.000 0.959 431 N HN 0.542 nan 8.380 nan 0.000 0.442 432 F N -0.269 119.497 119.950 -0.307 0.000 2.661 432 F HA 0.337 4.866 4.527 0.003 0.000 0.298 432 F C 0.416 175.958 175.800 -0.430 0.000 1.137 432 F CA -0.668 57.074 58.000 -0.430 0.000 1.454 432 F CB -0.698 38.088 39.000 -0.356 0.000 1.103 432 F HN -0.237 nan 8.300 nan 0.000 0.577 433 V N 2.594 122.071 119.914 -0.729 0.000 2.572 433 V HA 0.137 4.258 4.120 0.003 0.000 0.291 433 V C 0.098 176.124 176.094 -0.112 0.000 1.039 433 V CA -0.637 61.445 62.300 -0.364 0.000 1.055 433 V CB 0.739 32.308 31.823 -0.423 0.000 0.969 433 V HN 0.226 nan 8.190 nan 0.000 0.482 434 K N 2.634 123.122 120.400 0.147 0.000 2.267 434 K HA 0.872 5.194 4.320 0.003 0.000 0.246 434 K C 0.203 177.090 176.600 0.478 0.000 0.954 434 K CA -0.239 56.253 56.287 0.342 0.000 0.824 434 K CB 2.242 35.016 32.500 0.456 0.000 1.167 434 K HN 0.985 nan 8.250 nan 0.000 0.431 435 G N -0.415 108.604 108.800 0.365 0.000 2.345 435 G HA2 0.268 4.230 3.960 0.003 0.000 0.285 435 G HA3 0.268 4.230 3.960 0.003 0.000 0.285 435 G C -1.707 173.158 174.900 -0.058 0.000 1.297 435 G CA -0.479 44.767 45.100 0.244 0.000 0.875 435 G HN 0.563 nan 8.290 nan 0.000 0.506 436 V N -2.635 117.209 119.914 -0.117 0.000 2.823 436 V HA 0.927 5.049 4.120 0.003 0.000 0.312 436 V C -0.421 175.494 176.094 -0.299 0.000 1.072 436 V CA -1.112 60.996 62.300 -0.319 0.000 0.937 436 V CB 1.579 32.910 31.823 -0.820 0.000 1.013 436 V HN 1.175 nan 8.190 nan 0.000 0.430 437 V N 2.353 122.113 119.914 -0.256 0.000 2.577 437 V HA 0.573 4.695 4.120 0.003 0.000 0.303 437 V C -1.220 174.791 176.094 -0.137 0.000 1.042 437 V CA -0.101 62.084 62.300 -0.192 0.000 0.872 437 V CB 1.719 33.398 31.823 -0.240 0.000 0.998 437 V HN 1.056 nan 8.190 nan 0.000 0.423 438 D N 2.840 123.209 120.400 -0.051 0.000 2.454 438 D HA 0.322 4.964 4.640 0.003 0.000 0.247 438 D C -0.584 175.815 176.300 0.164 0.000 1.129 438 D CA 0.121 54.176 54.000 0.092 0.000 0.877 438 D CB 1.845 42.764 40.800 0.199 0.000 1.082 438 D HN 0.473 nan 8.370 nan 0.000 0.537 439 S N 2.399 118.167 115.700 0.113 0.000 2.429 439 S HA 0.203 4.674 4.470 0.003 0.000 0.302 439 S C 0.864 175.516 174.600 0.085 0.000 1.115 439 S CA -0.711 57.559 58.200 0.118 0.000 1.095 439 S CB 0.749 63.966 63.200 0.029 0.000 0.987 439 S HN 0.425 nan 8.310 nan 0.000 0.474 440 D N 3.099 123.556 120.400 0.095 0.000 2.340 440 D HA 0.006 4.648 4.640 0.003 0.000 0.220 440 D C 0.070 176.394 176.300 0.040 0.000 1.039 440 D CA 0.178 54.215 54.000 0.062 0.000 0.866 440 D CB 0.122 40.957 40.800 0.058 0.000 0.913 440 D HN 0.450 nan 8.370 nan 0.000 0.523 441 D N 0.333 120.758 120.400 0.041 0.000 2.366 441 D HA 0.181 4.822 4.640 0.003 0.000 0.205 441 D C 0.812 177.088 176.300 -0.040 0.000 1.022 441 D CA -0.006 54.006 54.000 0.021 0.000 0.868 441 D CB 0.640 41.470 40.800 0.051 0.000 0.953 441 D HN 0.210 nan 8.370 nan 0.000 0.514 442 L N 2.203 123.378 121.223 -0.079 0.000 2.436 442 L HA 0.248 4.590 4.340 0.003 0.000 0.265 442 L C -1.931 174.850 176.870 -0.147 0.000 1.168 442 L CA -1.691 53.032 54.840 -0.196 0.000 0.815 442 L CB 0.200 42.153 42.059 -0.177 0.000 1.109 442 L HN -0.136 nan 8.230 nan 0.000 0.462 443 P HA -0.005 nan 4.420 nan 0.000 0.271 443 P C 0.185 177.453 177.300 -0.054 0.000 1.233 443 P CA -0.219 62.836 63.100 -0.076 0.000 0.764 443 P CB 1.315 32.995 31.700 -0.034 0.000 0.825 444 L N 4.661 125.866 121.223 -0.030 0.000 2.102 444 L HA 0.114 4.456 4.340 0.003 0.000 0.202 444 L C 1.074 177.934 176.870 -0.017 0.000 1.076 444 L CA 1.513 56.338 54.840 -0.025 0.000 0.761 444 L CB -0.691 41.362 42.059 -0.009 0.000 0.921 444 L HN 0.235 nan 8.230 nan 0.000 0.444 445 N N 0.988 119.686 118.700 -0.004 0.000 3.243 445 N HA 0.309 5.051 4.740 0.003 0.000 0.310 445 N C -0.109 175.404 175.510 0.006 0.000 1.313 445 N CA 0.669 53.720 53.050 0.002 0.000 1.204 445 N CB 0.257 38.748 38.487 0.007 0.000 1.483 445 N HN 0.339 nan 8.380 nan 0.000 0.553 446 V N -1.304 118.613 119.914 0.004 0.000 3.181 446 V HA 0.519 4.640 4.120 0.003 0.000 0.308 446 V C 0.265 176.366 176.094 0.011 0.000 1.214 446 V CA -1.016 61.292 62.300 0.015 0.000 1.053 446 V CB 1.884 33.725 31.823 0.029 0.000 1.069 446 V HN 0.184 nan 8.190 nan 0.000 0.441 447 S N -0.382 115.331 115.700 0.022 0.000 2.624 447 S HA 0.369 4.841 4.470 0.003 0.000 0.263 447 S C 1.246 175.874 174.600 0.046 0.000 1.287 447 S CA 0.240 58.454 58.200 0.024 0.000 0.990 447 S CB 1.121 64.336 63.200 0.025 0.000 0.950 447 S HN 0.754 nan 8.310 nan 0.000 0.561 448 R N 1.254 121.789 120.500 0.057 0.000 2.092 448 R HA 0.079 4.421 4.340 0.003 0.000 0.231 448 R C 2.688 179.083 176.300 0.158 0.000 1.119 448 R CA 2.037 58.218 56.100 0.135 0.000 0.970 448 R CB -1.230 29.142 30.300 0.120 0.000 0.864 448 R HN 0.854 nan 8.270 nan 0.000 0.440 449 E N -0.364 119.880 120.200 0.074 0.000 2.106 449 E HA -0.130 4.222 4.350 0.003 0.000 0.192 449 E C 1.951 178.555 176.600 0.007 0.000 0.984 449 E CA 1.820 58.233 56.400 0.023 0.000 0.806 449 E CB -1.074 28.634 29.700 0.014 0.000 0.750 449 E HN 0.433 nan 8.360 nan 0.000 0.458 450 T N 0.316 114.891 114.554 0.036 0.000 2.812 450 T HA -0.015 4.337 4.350 0.003 0.000 0.264 450 T C 1.988 176.737 174.700 0.082 0.000 1.042 450 T CA 1.138 63.265 62.100 0.045 0.000 1.140 450 T CB -0.235 68.665 68.868 0.054 0.000 0.870 450 T HN 0.277 nan 8.240 nan 0.000 0.445 451 L N 1.138 122.425 121.223 0.106 0.000 2.093 451 L HA 0.058 4.400 4.340 0.003 0.000 0.208 451 L C 2.502 179.431 176.870 0.099 0.000 1.085 451 L CA 1.674 56.599 54.840 0.141 0.000 0.755 451 L CB -0.638 41.522 42.059 0.167 0.000 0.904 451 L HN 0.206 nan 8.230 nan 0.000 0.435 452 Q N -1.154 118.596 119.800 -0.084 0.000 2.119 452 Q HA -0.185 4.157 4.340 0.003 0.000 0.201 452 Q C 1.311 177.134 176.000 -0.296 0.000 0.972 452 Q CA 1.303 56.766 55.803 -0.565 0.000 0.847 452 Q CB 0.086 28.272 28.738 -0.920 0.000 0.903 452 Q HN 0.513 nan 8.270 nan 0.000 0.433 453 Q N -0.205 119.509 119.800 -0.144 0.000 2.247 453 Q HA 0.033 4.375 4.340 0.003 0.000 0.205 453 Q C -0.377 175.601 176.000 -0.037 0.000 0.896 453 Q CA 0.107 55.852 55.803 -0.097 0.000 0.950 453 Q CB 0.250 28.937 28.738 -0.084 0.000 1.054 453 Q HN 0.371 nan 8.270 nan 0.000 0.482 454 H N 1.019 120.043 119.070 -0.075 0.000 2.764 454 H HA 0.098 4.655 4.556 0.003 0.000 0.341 454 H C 1.278 176.583 175.328 -0.039 0.000 1.072 454 H CA 0.981 57.005 56.048 -0.040 0.000 1.444 454 H CB 1.060 30.811 29.762 -0.017 0.000 1.458 454 H HN 0.123 nan 8.280 nan 0.000 0.572 455 K N 5.261 125.568 120.400 -0.155 0.000 2.152 455 K HA -0.088 4.234 4.320 0.003 0.000 0.206 455 K C 2.381 179.049 176.600 0.114 0.000 1.048 455 K CA 1.493 57.759 56.287 -0.035 0.000 0.933 455 K CB -0.644 31.789 32.500 -0.112 0.000 0.721 455 K HN 0.705 nan 8.250 nan 0.000 0.447 456 L N -0.005 121.427 121.223 0.348 0.000 2.275 456 L HA -0.004 4.337 4.340 0.003 0.000 0.215 456 L C 2.615 179.542 176.870 0.095 0.000 1.119 456 L CA 0.549 55.515 54.840 0.210 0.000 0.790 456 L CB -0.269 41.900 42.059 0.183 0.000 0.919 456 L HN 0.295 nan 8.230 nan 0.000 0.443 457 L N -0.179 121.097 121.223 0.088 0.000 2.083 457 L HA -0.217 4.125 4.340 0.003 0.000 0.209 457 L C 2.501 179.360 176.870 -0.019 0.000 1.083 457 L CA 1.408 56.250 54.840 0.002 0.000 0.752 457 L CB -0.271 41.785 42.059 -0.006 0.000 0.899 457 L HN 0.273 nan 8.230 nan 0.000 0.433 458 K N -0.824 119.575 120.400 -0.000 0.000 2.211 458 K HA -0.097 4.225 4.320 0.003 0.000 0.203 458 K C 1.935 178.541 176.600 0.009 0.000 1.050 458 K CA 0.854 57.137 56.287 -0.007 0.000 0.945 458 K CB -0.029 32.468 32.500 -0.005 0.000 0.732 458 K HN 0.142 nan 8.250 nan 0.000 0.451 459 V N 1.671 121.604 119.914 0.030 0.000 2.323 459 V HA -0.203 3.919 4.120 0.003 0.000 0.244 459 V C 2.140 178.276 176.094 0.069 0.000 1.041 459 V CA 1.467 63.801 62.300 0.056 0.000 1.025 459 V CB -0.360 31.510 31.823 0.079 0.000 0.656 459 V HN 0.248 nan 8.190 nan 0.000 0.451 460 I N 0.067 120.648 120.570 0.018 0.000 2.226 460 I HA -0.274 3.898 4.170 0.003 0.000 0.245 460 I C 2.751 178.828 176.117 -0.067 0.000 1.100 460 I CA 1.929 63.175 61.300 -0.090 0.000 1.374 460 I CB -0.454 37.339 38.000 -0.345 0.000 1.057 460 I HN 0.264 nan 8.210 nan 0.000 0.413 461 R N 1.775 122.240 120.500 -0.057 0.000 2.080 461 R HA -0.223 4.118 4.340 0.003 0.000 0.236 461 R C 2.269 178.566 176.300 -0.004 0.000 1.137 461 R CA 1.819 57.895 56.100 -0.041 0.000 0.943 461 R CB -0.176 30.096 30.300 -0.048 0.000 0.846 461 R HN 0.216 nan 8.270 nan 0.000 0.431 462 K N -0.013 120.394 120.400 0.012 0.000 2.113 462 K HA -0.195 4.127 4.320 0.003 0.000 0.208 462 K C 2.509 179.131 176.600 0.036 0.000 1.047 462 K CA 2.260 58.557 56.287 0.017 0.000 0.928 462 K CB -0.176 32.336 32.500 0.019 0.000 0.716 462 K HN 0.325 nan 8.250 nan 0.000 0.446 463 K N 1.283 121.741 120.400 0.097 0.000 2.103 463 K HA -0.011 4.311 4.320 0.003 0.000 0.204 463 K C 1.927 178.603 176.600 0.128 0.000 1.052 463 K CA 1.043 57.417 56.287 0.145 0.000 0.945 463 K CB -0.785 31.928 32.500 0.356 0.000 0.722 463 K HN 0.089 nan 8.250 nan 0.000 0.443 464 L N 0.486 121.807 121.223 0.163 0.000 2.093 464 L HA -0.141 4.201 4.340 0.003 0.000 0.208 464 L C 2.566 179.444 176.870 0.014 0.000 1.085 464 L CA 0.894 55.824 54.840 0.149 0.000 0.755 464 L CB -0.501 41.612 42.059 0.090 0.000 0.904 464 L HN 0.185 nan 8.230 nan 0.000 0.435 465 V N 0.291 120.191 119.914 -0.023 0.000 2.295 465 V HA -0.310 3.812 4.120 0.003 0.000 0.246 465 V C 3.257 179.324 176.094 -0.045 0.000 1.049 465 V CA 2.440 64.707 62.300 -0.055 0.000 1.024 465 V CB -1.171 30.630 31.823 -0.038 0.000 0.648 465 V HN 0.533 nan 8.190 nan 0.000 0.447 466 R N 0.438 120.908 120.500 -0.050 0.000 2.081 466 R HA -0.176 4.166 4.340 0.003 0.000 0.235 466 R C 2.145 178.360 176.300 -0.142 0.000 1.131 466 R CA 1.747 57.801 56.100 -0.076 0.000 0.960 466 R CB -0.954 29.301 30.300 -0.075 0.000 0.856 466 R HN 0.475 nan 8.270 nan 0.000 0.436 467 K N 0.108 120.368 120.400 -0.234 0.000 2.217 467 K HA -0.021 4.301 4.320 0.003 0.000 0.202 467 K C 2.155 178.643 176.600 -0.187 0.000 1.051 467 K CA 1.676 57.739 56.287 -0.373 0.000 0.952 467 K CB -0.380 31.548 32.500 -0.954 0.000 0.736 467 K HN 0.498 nan 8.250 nan 0.000 0.453 468 T N 2.244 116.739 114.554 -0.099 0.000 2.777 468 T HA -0.019 4.333 4.350 0.003 0.000 0.266 468 T C 2.004 176.684 174.700 -0.034 0.000 1.040 468 T CA 0.880 62.950 62.100 -0.050 0.000 1.141 468 T CB -0.114 68.710 68.868 -0.072 0.000 0.868 468 T HN 0.096 nan 8.240 nan 0.000 0.444 469 L N 0.809 122.014 121.223 -0.029 0.000 2.093 469 L HA -0.083 4.258 4.340 0.003 0.000 0.208 469 L C 2.458 179.294 176.870 -0.056 0.000 1.085 469 L CA 0.982 55.817 54.840 -0.008 0.000 0.755 469 L CB -0.623 41.450 42.059 0.023 0.000 0.904 469 L HN 0.143 nan 8.230 nan 0.000 0.435 470 D N 0.072 120.419 120.400 -0.088 0.000 2.104 470 D HA -0.247 4.394 4.640 0.003 0.000 0.194 470 D C 2.153 178.391 176.300 -0.104 0.000 0.994 470 D CA 1.455 55.391 54.000 -0.106 0.000 0.830 470 D CB -0.131 40.584 40.800 -0.143 0.000 0.959 470 D HN 0.269 nan 8.370 nan 0.000 0.452 471 M N 0.167 119.710 119.600 -0.095 0.000 2.080 471 M HA -0.175 4.307 4.480 0.003 0.000 0.260 471 M C 2.097 178.343 176.300 -0.090 0.000 1.068 471 M CA 1.470 56.720 55.300 -0.084 0.000 1.109 471 M CB -0.103 32.467 32.600 -0.050 0.000 1.342 471 M HN -0.060 nan 8.290 nan 0.000 0.405 472 I N 0.240 120.754 120.570 -0.094 0.000 2.208 472 I HA -0.329 3.843 4.170 0.003 0.000 0.245 472 I C 2.544 178.540 176.117 -0.202 0.000 1.097 472 I CA 1.500 62.686 61.300 -0.190 0.000 1.363 472 I CB -0.573 37.296 38.000 -0.219 0.000 1.051 472 I HN 0.406 nan 8.210 nan 0.000 0.413 473 K N 1.071 121.369 120.400 -0.170 0.000 2.147 473 K HA -0.186 4.135 4.320 0.003 0.000 0.205 473 K C 1.975 178.471 176.600 -0.173 0.000 1.049 473 K CA 1.193 57.360 56.287 -0.199 0.000 0.936 473 K CB 0.122 32.538 32.500 -0.141 0.000 0.722 473 K HN 0.091 nan 8.250 nan 0.000 0.446 474 K N 0.805 121.127 120.400 -0.130 0.000 2.365 474 K HA 0.027 4.348 4.320 0.003 0.000 0.199 474 K C 0.631 177.180 176.600 -0.085 0.000 1.045 474 K CA 0.332 56.555 56.287 -0.106 0.000 0.962 474 K CB -0.145 32.292 32.500 -0.105 0.000 0.759 474 K HN 0.268 nan 8.250 nan 0.000 0.469 475 I N 2.108 122.637 120.570 -0.069 0.000 2.683 475 I HA -0.099 4.073 4.170 0.003 0.000 0.286 475 I C 0.712 176.836 176.117 0.012 0.000 1.175 475 I CA -0.328 60.974 61.300 0.003 0.000 1.429 475 I CB 0.432 38.490 38.000 0.097 0.000 1.371 475 I HN -0.004 nan 8.210 nan 0.000 0.569 476 A N 5.396 128.233 122.820 0.028 0.000 2.561 476 A HA -0.035 4.287 4.320 0.003 0.000 0.234 476 A C 1.156 178.778 177.584 0.065 0.000 1.055 476 A CA -0.260 51.793 52.037 0.028 0.000 0.756 476 A CB 0.055 19.073 19.000 0.030 0.000 0.986 476 A HN 0.840 nan 8.150 nan 0.000 0.505 477 D N 1.369 121.789 120.400 0.032 0.000 2.160 477 D HA -0.202 4.440 4.640 0.003 0.000 0.189 477 D C 1.673 178.035 176.300 0.103 0.000 1.003 477 D CA 2.288 56.315 54.000 0.046 0.000 0.846 477 D CB -0.188 40.616 40.800 0.007 0.000 0.949 477 D HN 0.826 nan 8.370 nan 0.000 0.446 478 E N 0.225 120.471 120.200 0.076 0.000 2.051 478 E HA -0.180 4.172 4.350 0.003 0.000 0.192 478 E C 2.089 178.753 176.600 0.107 0.000 0.991 478 E CA 0.812 57.259 56.400 0.077 0.000 0.799 478 E CB -0.039 29.691 29.700 0.050 0.000 0.748 478 E HN 0.188 nan 8.360 nan 0.000 0.449 479 K N 0.170 120.638 120.400 0.113 0.000 2.103 479 K HA -0.230 4.092 4.320 0.003 0.000 0.207 479 K C 2.124 178.836 176.600 0.186 0.000 1.048 479 K CA 1.257 57.620 56.287 0.126 0.000 0.930 479 K CB -0.211 32.357 32.500 0.113 0.000 0.716 479 K HN 0.120 nan 8.250 nan 0.000 0.444 480 Y N 1.714 122.079 120.300 0.108 0.000 2.145 480 Y HA -0.246 4.306 4.550 0.003 0.000 0.286 480 Y C 1.830 177.879 175.900 0.248 0.000 1.145 480 Y CA 2.051 60.254 58.100 0.172 0.000 1.148 480 Y CB -0.222 38.278 38.460 0.066 0.000 0.981 480 Y HN 0.199 nan 8.280 nan 0.000 0.507 481 N N 0.359 119.193 118.700 0.223 0.000 2.109 481 N HA -0.152 4.590 4.740 0.003 0.000 0.188 481 N C 1.372 176.947 175.510 0.108 0.000 1.034 481 N CA 1.686 54.819 53.050 0.139 0.000 0.846 481 N CB -0.563 37.990 38.487 0.109 0.000 1.010 481 N HN 0.422 nan 8.380 nan 0.000 0.425 482 D N -0.658 119.795 120.400 0.087 0.000 2.183 482 D HA -0.010 4.631 4.640 0.003 0.000 0.203 482 D C 1.255 177.574 176.300 0.031 0.000 0.969 482 D CA 1.143 55.177 54.000 0.057 0.000 0.842 482 D CB 0.046 40.876 40.800 0.049 0.000 0.957 482 D HN 0.292 nan 8.370 nan 0.000 0.484 483 T N -0.756 113.823 114.554 0.042 0.000 3.182 483 T HA 0.063 4.415 4.350 0.003 0.000 0.244 483 T C 1.548 176.226 174.700 -0.037 0.000 0.981 483 T CA -0.376 61.726 62.100 0.004 0.000 1.182 483 T CB -0.361 68.533 68.868 0.044 0.000 1.043 483 T HN -0.006 nan 8.240 nan 0.000 0.424 484 F N 1.370 121.262 119.950 -0.096 0.000 2.075 484 F HA -0.036 4.493 4.527 0.003 0.000 0.297 484 F C 2.270 177.924 175.800 -0.245 0.000 1.113 484 F CA 1.473 59.400 58.000 -0.121 0.000 1.218 484 F CB -0.163 38.749 39.000 -0.147 0.000 0.984 484 F HN 0.259 nan 8.300 nan 0.000 0.472 485 W N 1.875 122.993 121.300 -0.303 0.000 2.342 485 W HA -0.272 4.389 4.660 0.003 0.000 0.297 485 W C 2.342 178.671 176.519 -0.316 0.000 1.213 485 W CA 2.076 59.234 57.345 -0.311 0.000 1.251 485 W CB -0.479 28.821 29.460 -0.267 0.000 1.136 485 W HN 0.134 nan 8.180 nan 0.000 0.526 486 K N 0.178 120.416 120.400 -0.270 0.000 2.097 486 K HA -0.204 4.118 4.320 0.003 0.000 0.206 486 K C 1.864 178.140 176.600 -0.540 0.000 1.049 486 K CA 1.778 57.873 56.287 -0.320 0.000 0.933 486 K CB -0.038 32.356 32.500 -0.176 0.000 0.717 486 K HN -0.026 nan 8.250 nan 0.000 0.442 487 E N -0.613 119.126 120.200 -0.768 0.000 2.102 487 E HA -0.046 4.306 4.350 0.003 0.000 0.190 487 E C 0.953 176.720 176.600 -1.389 0.000 0.971 487 E CA 0.953 56.657 56.400 -1.160 0.000 0.821 487 E CB 0.169 28.867 29.700 -1.670 0.000 0.777 487 E HN 0.341 nan 8.360 nan 0.000 0.460 488 F N -0.135 119.203 119.950 -1.021 0.000 2.764 488 F HA 0.365 4.894 4.527 0.003 0.000 0.310 488 F C 1.769 176.989 175.800 -0.968 0.000 1.124 488 F CA -0.324 57.007 58.000 -1.115 0.000 1.252 488 F CB 0.682 38.659 39.000 -1.706 0.000 1.010 488 F HN -0.020 nan 8.300 nan 0.000 0.518 489 G N 0.343 108.469 108.800 -1.124 0.000 2.402 489 G HA2 -0.198 3.764 3.960 0.003 0.000 0.216 489 G HA3 -0.198 3.764 3.960 0.003 0.000 0.216 489 G C 1.650 175.985 174.900 -0.941 0.000 1.162 489 G CA 1.485 45.456 45.100 -1.882 0.000 0.777 489 G HN 0.267 nan 8.290 nan 0.000 0.539 490 T N 1.537 115.755 114.554 -0.560 0.000 2.788 490 T HA -0.143 4.209 4.350 0.003 0.000 0.268 490 T C 2.300 176.939 174.700 -0.102 0.000 1.044 490 T CA 1.488 63.440 62.100 -0.248 0.000 1.139 490 T CB -0.318 68.441 68.868 -0.182 0.000 0.867 490 T HN 0.312 nan 8.240 nan 0.000 0.454 491 N N 1.247 119.914 118.700 -0.054 0.000 2.104 491 N HA -0.038 4.703 4.740 0.003 0.000 0.190 491 N C 1.700 177.350 175.510 0.234 0.000 1.024 491 N CA 0.877 54.037 53.050 0.183 0.000 0.853 491 N CB -0.389 38.308 38.487 0.350 0.000 1.008 491 N HN 0.250 nan 8.380 nan 0.000 0.424 492 I N 1.202 121.876 120.570 0.172 0.000 2.226 492 I HA -0.206 3.966 4.170 0.003 0.000 0.245 492 I C 1.811 177.979 176.117 0.084 0.000 1.100 492 I CA 1.285 62.717 61.300 0.219 0.000 1.374 492 I CB -0.880 37.361 38.000 0.402 0.000 1.057 492 I HN 0.211 nan 8.210 nan 0.000 0.413 493 K N 0.638 121.074 120.400 0.059 0.000 2.057 493 K HA -0.119 4.203 4.320 0.003 0.000 0.207 493 K C 2.189 178.787 176.600 -0.004 0.000 1.049 493 K CA 1.128 57.450 56.287 0.058 0.000 0.931 493 K CB -0.200 32.346 32.500 0.077 0.000 0.714 493 K HN 0.280 nan 8.250 nan 0.000 0.440 494 L N -0.066 121.145 121.223 -0.021 0.000 2.141 494 L HA -0.085 4.257 4.340 0.003 0.000 0.209 494 L C 2.509 179.253 176.870 -0.209 0.000 1.094 494 L CA 1.087 55.902 54.840 -0.041 0.000 0.763 494 L CB -0.693 41.394 42.059 0.045 0.000 0.908 494 L HN 0.325 nan 8.230 nan 0.000 0.437 495 G N -0.240 108.269 108.800 -0.485 0.000 2.418 495 G HA2 -0.201 3.761 3.960 0.003 0.000 0.217 495 G HA3 -0.201 3.761 3.960 0.003 0.000 0.217 495 G C 1.601 176.194 174.900 -0.513 0.000 1.158 495 G CA 0.878 45.250 45.100 -1.214 0.000 0.771 495 G HN 0.176 nan 8.290 nan 0.000 0.545 496 V N 1.241 121.022 119.914 -0.221 0.000 2.332 496 V HA -0.186 3.936 4.120 0.003 0.000 0.248 496 V C 2.797 178.859 176.094 -0.052 0.000 1.055 496 V CA 1.687 63.940 62.300 -0.079 0.000 1.038 496 V CB -0.366 31.454 31.823 -0.004 0.000 0.651 496 V HN 0.421 nan 8.190 nan 0.000 0.450 497 I N -0.371 120.166 120.570 -0.054 0.000 2.202 497 I HA -0.202 3.970 4.170 0.003 0.000 0.242 497 I C 2.501 178.626 176.117 0.013 0.000 1.091 497 I CA 1.653 62.950 61.300 -0.005 0.000 1.368 497 I CB -0.419 37.585 38.000 0.006 0.000 1.058 497 I HN 0.373 nan 8.210 nan 0.000 0.410 498 E N 0.217 120.404 120.200 -0.021 0.000 2.021 498 E HA -0.158 4.193 4.350 0.003 0.000 0.189 498 E C 0.735 177.400 176.600 0.109 0.000 0.980 498 E CA 0.634 57.068 56.400 0.056 0.000 0.803 498 E CB -0.039 29.714 29.700 0.089 0.000 0.766 498 E HN 0.211 nan 8.360 nan 0.000 0.449 499 D N 0.921 121.326 120.400 0.008 0.000 2.498 499 D HA -0.044 4.598 4.640 0.003 0.000 0.229 499 D C 1.048 177.344 176.300 -0.007 0.000 1.188 499 D CA 0.018 54.025 54.000 0.012 0.000 1.028 499 D CB 0.034 40.861 40.800 0.045 0.000 1.087 499 D HN 0.336 nan 8.370 nan 0.000 0.510 500 H N 1.027 120.117 119.070 0.033 0.000 2.387 500 H HA -0.131 4.427 4.556 0.003 0.000 0.299 500 H C 1.436 176.785 175.328 0.035 0.000 1.090 500 H CA 1.372 57.438 56.048 0.030 0.000 1.332 500 H CB -0.527 29.252 29.762 0.029 0.000 1.386 500 H HN 0.303 nan 8.280 nan 0.000 0.516 501 S N 0.615 116.132 115.700 -0.304 0.000 2.453 501 S HA -0.044 4.428 4.470 0.003 0.000 0.231 501 S C 1.319 175.891 174.600 -0.047 0.000 1.005 501 S CA 0.595 58.715 58.200 -0.135 0.000 0.949 501 S CB -0.013 63.083 63.200 -0.174 0.000 0.774 501 S HN 0.374 nan 8.310 nan 0.000 0.510 502 N N 0.885 119.566 118.700 -0.032 0.000 2.204 502 N HA 0.239 4.981 4.740 0.003 0.000 0.219 502 N C 1.226 176.757 175.510 0.034 0.000 1.151 502 N CA -0.084 52.976 53.050 0.017 0.000 0.867 502 N CB 0.127 38.646 38.487 0.053 0.000 1.043 502 N HN 0.463 nan 8.380 nan 0.000 0.516 503 R N 0.886 121.407 120.500 0.035 0.000 2.096 503 R HA -0.111 4.231 4.340 0.003 0.000 0.240 503 R C 1.430 177.781 176.300 0.085 0.000 1.139 503 R CA 2.084 58.217 56.100 0.055 0.000 0.952 503 R CB -0.147 30.197 30.300 0.072 0.000 0.854 503 R HN 0.025 nan 8.270 nan 0.000 0.436 504 T N 0.370 114.973 114.554 0.081 0.000 2.720 504 T HA -0.130 4.222 4.350 0.003 0.000 0.268 504 T C 1.783 176.544 174.700 0.102 0.000 1.037 504 T CA 1.614 63.772 62.100 0.097 0.000 1.144 504 T CB -0.200 68.697 68.868 0.048 0.000 0.864 504 T HN 0.376 nan 8.240 nan 0.000 0.444 505 R N 0.449 120.990 120.500 0.068 0.000 2.096 505 R HA 0.067 4.409 4.340 0.003 0.000 0.235 505 R C 2.441 178.788 176.300 0.080 0.000 1.127 505 R CA 1.010 57.145 56.100 0.058 0.000 0.968 505 R CB -0.492 29.830 30.300 0.037 0.000 0.861 505 R HN 0.354 nan 8.270 nan 0.000 0.440 506 L N -0.065 121.212 121.223 0.091 0.000 2.109 506 L HA -0.056 4.285 4.340 0.003 0.000 0.207 506 L C 2.620 179.560 176.870 0.116 0.000 1.086 506 L CA 0.938 55.841 54.840 0.105 0.000 0.760 506 L CB -0.463 41.633 42.059 0.062 0.000 0.910 506 L HN 0.216 nan 8.230 nan 0.000 0.437 507 A N 0.154 123.056 122.820 0.138 0.000 1.972 507 A HA -0.212 4.110 4.320 0.003 0.000 0.219 507 A C 2.251 179.903 177.584 0.113 0.000 1.169 507 A CA 1.568 53.699 52.037 0.156 0.000 0.635 507 A CB -0.317 18.866 19.000 0.306 0.000 0.810 507 A HN 0.339 nan 8.150 nan 0.000 0.446 508 K N -0.575 119.935 120.400 0.184 0.000 2.288 508 K HA 0.147 4.469 4.320 0.003 0.000 0.201 508 K C 1.357 177.948 176.600 -0.015 0.000 1.048 508 K CA 0.663 57.031 56.287 0.135 0.000 0.956 508 K CB -0.144 32.441 32.500 0.142 0.000 0.746 508 K HN 0.463 nan 8.250 nan 0.000 0.461 509 L N 0.890 122.120 121.223 0.011 0.000 2.446 509 L HA 0.083 4.425 4.340 0.003 0.000 0.219 509 L C 0.623 177.533 176.870 0.067 0.000 1.116 509 L CA -0.120 54.740 54.840 0.035 0.000 0.844 509 L CB -0.090 42.077 42.059 0.180 0.000 0.970 509 L HN 0.091 nan 8.230 nan 0.000 0.457 510 L N 1.116 122.293 121.223 -0.077 0.000 2.506 510 L HA 0.058 4.400 4.340 0.003 0.000 0.281 510 L C 0.161 176.490 176.870 -0.901 0.000 1.228 510 L CA 0.425 55.017 54.840 -0.413 0.000 0.850 510 L CB 0.072 41.957 42.059 -0.290 0.000 1.110 510 L HN 0.147 nan 8.230 nan 0.000 0.496 511 R N 3.039 122.488 120.500 -1.752 0.000 2.673 511 R HA 0.651 4.992 4.340 0.003 0.000 0.281 511 R C -1.379 174.194 176.300 -1.212 0.000 0.991 511 R CA -0.732 54.536 56.100 -1.387 0.000 0.896 511 R CB 2.019 31.349 30.300 -1.617 0.000 1.201 511 R HN 0.346 nan 8.270 nan 0.000 0.457 512 F N -0.219 119.580 119.950 -0.252 0.000 2.643 512 F HA 0.378 4.907 4.527 0.003 0.000 0.314 512 F C 0.462 176.271 175.800 0.015 0.000 1.096 512 F CA -1.026 56.944 58.000 -0.050 0.000 0.953 512 F CB 1.715 40.704 39.000 -0.018 0.000 1.345 512 F HN 0.144 nan 8.300 nan 0.000 0.468 513 Q N 0.918 120.912 119.800 0.324 0.000 2.354 513 Q HA 0.582 4.924 4.340 0.003 0.000 0.244 513 Q C -0.503 175.633 176.000 0.227 0.000 0.969 513 Q CA -0.306 55.660 55.803 0.272 0.000 0.885 513 Q CB 1.604 30.529 28.738 0.312 0.000 1.241 513 Q HN 0.735 nan 8.270 nan 0.000 0.461 514 S N -1.409 114.398 115.700 0.178 0.000 2.625 514 S HA 0.239 4.711 4.470 0.003 0.000 0.271 514 S C 0.371 174.990 174.600 0.030 0.000 1.161 514 S CA -0.272 57.918 58.200 -0.017 0.000 0.820 514 S CB 1.098 64.362 63.200 0.108 0.000 1.137 514 S HN 0.635 nan 8.310 nan 0.000 0.470 515 S N -0.157 115.466 115.700 -0.128 0.000 2.507 515 S HA -0.147 4.325 4.470 0.003 0.000 0.235 515 S C 1.469 176.161 174.600 0.153 0.000 0.988 515 S CA 1.527 59.794 58.200 0.112 0.000 0.944 515 S CB -0.982 62.272 63.200 0.089 0.000 0.762 515 S HN 0.929 nan 8.310 nan 0.000 0.526 516 H N 1.205 120.315 119.070 0.066 0.000 2.421 516 H HA 0.057 4.614 4.556 0.003 0.000 0.298 516 H C 0.772 176.190 175.328 0.150 0.000 1.087 516 H CA 1.997 58.093 56.048 0.079 0.000 1.330 516 H CB -0.001 29.795 29.762 0.057 0.000 1.388 516 H HN 0.631 nan 8.280 nan 0.000 0.526 517 H N -2.133 116.936 119.070 -0.000 0.000 2.996 517 H HA 0.161 4.718 4.556 0.003 0.000 0.368 517 H C -2.047 173.317 175.328 0.059 0.000 1.185 517 H CA -1.666 54.358 56.048 -0.040 0.000 1.160 517 H CB 2.220 31.957 29.762 -0.042 0.000 1.820 517 H HN 0.001 nan 8.280 nan 0.000 0.547 518 P HA -0.101 nan 4.420 nan 0.000 0.220 518 P C 0.818 178.179 177.300 0.102 0.000 1.148 518 P CA 1.882 64.924 63.100 -0.097 0.000 0.803 518 P CB 0.509 32.087 31.700 -0.204 0.000 0.782 519 S N -4.410 111.471 115.700 0.301 0.000 2.784 519 S HA 0.114 4.586 4.470 0.003 0.000 0.266 519 S C 0.392 175.147 174.600 0.258 0.000 1.079 519 S CA -0.400 57.961 58.200 0.268 0.000 0.989 519 S CB -0.695 62.626 63.200 0.201 0.000 0.926 519 S HN -0.118 nan 8.310 nan 0.000 0.497 520 D N 3.448 124.024 120.400 0.293 0.000 2.525 520 D HA 0.269 4.911 4.640 0.003 0.000 0.235 520 D C 0.475 176.835 176.300 0.099 0.000 1.137 520 D CA 0.322 54.344 54.000 0.038 0.000 0.868 520 D CB 0.459 41.091 40.800 -0.280 0.000 1.180 520 D HN 0.659 nan 8.370 nan 0.000 0.465 521 I N -1.701 118.899 120.570 0.050 0.000 2.664 521 I HA 0.570 4.742 4.170 0.003 0.000 0.308 521 I C 0.237 176.353 176.117 -0.002 0.000 0.984 521 I CA -0.521 60.795 61.300 0.027 0.000 1.213 521 I CB 1.907 39.869 38.000 -0.063 0.000 1.379 521 I HN 0.095 nan 8.210 nan 0.000 0.501 522 T N 2.141 116.695 114.554 -0.001 0.000 2.907 522 T HA 0.491 4.842 4.350 0.003 0.000 0.292 522 T C -0.179 174.485 174.700 -0.060 0.000 1.043 522 T CA -0.396 61.709 62.100 0.009 0.000 1.003 522 T CB 1.475 70.400 68.868 0.096 0.000 1.084 522 T HN 0.968 nan 8.240 nan 0.000 0.483 523 S N 3.089 118.750 115.700 -0.064 0.000 2.681 523 S HA 0.453 4.925 4.470 0.003 0.000 0.270 523 S C 1.498 176.067 174.600 -0.051 0.000 1.209 523 S CA -0.874 57.260 58.200 -0.111 0.000 0.988 523 S CB 0.411 63.554 63.200 -0.096 0.000 1.006 523 S HN 0.668 nan 8.310 nan 0.000 0.558 524 L N 0.076 121.197 121.223 -0.170 0.000 2.179 524 L HA -0.012 4.330 4.340 0.003 0.000 0.208 524 L C 1.919 178.803 176.870 0.024 0.000 1.096 524 L CA 0.891 55.555 54.840 -0.293 0.000 0.779 524 L CB -0.595 40.816 42.059 -1.080 0.000 0.922 524 L HN 0.648 nan 8.230 nan 0.000 0.443 525 D N 0.133 120.626 120.400 0.155 0.000 2.144 525 D HA -0.195 4.447 4.640 0.003 0.000 0.199 525 D C 2.229 178.610 176.300 0.136 0.000 0.984 525 D CA 1.194 55.351 54.000 0.261 0.000 0.834 525 D CB 0.016 40.927 40.800 0.185 0.000 0.955 525 D HN 0.413 nan 8.370 nan 0.000 0.465 526 Q N -0.935 118.910 119.800 0.075 0.000 2.172 526 Q HA -0.123 4.219 4.340 0.003 0.000 0.200 526 Q C 1.934 177.940 176.000 0.010 0.000 0.964 526 Q CA 0.579 56.394 55.803 0.019 0.000 0.855 526 Q CB -0.078 28.654 28.738 -0.010 0.000 0.918 526 Q HN 0.408 nan 8.270 nan 0.000 0.444 527 Y N 0.698 120.970 120.300 -0.047 0.000 2.145 527 Y HA -0.271 4.281 4.550 0.003 0.000 0.286 527 Y C 2.067 177.949 175.900 -0.030 0.000 1.145 527 Y CA 1.317 59.388 58.100 -0.050 0.000 1.148 527 Y CB -0.115 38.325 38.460 -0.033 0.000 0.981 527 Y HN -0.160 nan 8.280 nan 0.000 0.507 528 V N 0.588 120.664 119.914 0.270 0.000 2.287 528 V HA -0.317 3.805 4.120 0.003 0.000 0.248 528 V C 2.283 178.396 176.094 0.032 0.000 1.053 528 V CA 2.297 64.710 62.300 0.188 0.000 1.027 528 V CB -0.801 31.157 31.823 0.225 0.000 0.646 528 V HN 0.407 nan 8.190 nan 0.000 0.447 529 E N 0.458 120.663 120.200 0.008 0.000 2.160 529 E HA -0.214 4.138 4.350 0.003 0.000 0.195 529 E C 2.224 178.771 176.600 -0.089 0.000 0.991 529 E CA 1.414 57.793 56.400 -0.035 0.000 0.810 529 E CB -0.200 29.482 29.700 -0.031 0.000 0.742 529 E HN 0.500 nan 8.360 nan 0.000 0.466 530 R N -0.633 119.771 120.500 -0.160 0.000 2.299 530 R HA 0.152 4.494 4.340 0.003 0.000 0.197 530 R C 0.444 176.609 176.300 -0.225 0.000 0.971 530 R CA -0.034 55.932 56.100 -0.224 0.000 1.030 530 R CB -0.088 30.002 30.300 -0.351 0.000 0.932 530 R HN 0.263 nan 8.270 nan 0.000 0.477 531 M N 1.274 120.758 119.600 -0.193 0.000 2.250 531 M HA 0.031 4.513 4.480 0.003 0.000 0.325 531 M C 0.368 176.614 176.300 -0.089 0.000 1.084 531 M CA 0.757 55.978 55.300 -0.132 0.000 1.161 531 M CB 0.492 33.073 32.600 -0.033 0.000 1.481 531 M HN -0.138 nan 8.290 nan 0.000 0.449 532 K N 1.074 121.429 120.400 -0.076 0.000 2.219 532 K HA -0.006 4.316 4.320 0.003 0.000 0.258 532 K C 0.763 177.352 176.600 -0.019 0.000 1.008 532 K CA -0.335 55.906 56.287 -0.075 0.000 0.928 532 K CB 0.564 32.989 32.500 -0.124 0.000 0.983 532 K HN 0.494 nan 8.250 nan 0.000 0.484 533 E N 1.539 121.728 120.200 -0.018 0.000 2.085 533 E HA -0.193 4.158 4.350 0.003 0.000 0.194 533 E C 0.580 177.189 176.600 0.015 0.000 0.994 533 E CA 1.741 58.138 56.400 -0.004 0.000 0.801 533 E CB 0.263 29.960 29.700 -0.006 0.000 0.743 533 E HN 0.257 nan 8.360 nan 0.000 0.453 534 K N 0.447 120.868 120.400 0.036 0.000 2.397 534 K HA 0.121 4.443 4.320 0.003 0.000 0.202 534 K C -0.075 176.573 176.600 0.080 0.000 1.022 534 K CA -0.046 56.272 56.287 0.051 0.000 1.141 534 K CB 0.399 32.932 32.500 0.054 0.000 0.857 534 K HN 0.273 nan 8.250 nan 0.000 0.514 535 Q N 1.953 121.817 119.800 0.108 0.000 2.288 535 Q HA 0.008 4.350 4.340 0.003 0.000 0.258 535 Q C -0.494 175.538 176.000 0.053 0.000 0.957 535 Q CA 0.202 56.097 55.803 0.153 0.000 0.919 535 Q CB 0.810 29.712 28.738 0.274 0.000 1.185 535 Q HN 0.139 nan 8.270 nan 0.000 0.408 536 D N 2.500 122.896 120.400 -0.007 0.000 2.540 536 D HA 0.140 4.781 4.640 0.003 0.000 0.229 536 D C -0.727 175.489 176.300 -0.141 0.000 1.250 536 D CA -0.202 53.765 54.000 -0.055 0.000 0.817 536 D CB 0.562 41.338 40.800 -0.041 0.000 1.060 536 D HN 0.138 nan 8.370 nan 0.000 0.508 537 K N 0.815 121.069 120.400 -0.244 0.000 2.270 537 K HA 0.451 4.772 4.320 0.003 0.000 0.255 537 K C -0.366 175.913 176.600 -0.536 0.000 0.936 537 K CA -0.666 55.343 56.287 -0.463 0.000 0.809 537 K CB 2.630 34.698 32.500 -0.719 0.000 1.131 537 K HN 0.090 nan 8.250 nan 0.000 0.427 538 I N 3.807 124.070 120.570 -0.512 0.000 2.291 538 I HA 0.164 4.336 4.170 0.003 0.000 0.290 538 I C -0.335 175.573 176.117 -0.348 0.000 1.050 538 I CA -0.671 60.330 61.300 -0.500 0.000 1.245 538 I CB 0.090 37.538 38.000 -0.919 0.000 1.405 538 I HN 0.366 nan 8.210 nan 0.000 0.478 539 Y N 6.962 127.273 120.300 0.020 0.000 2.319 539 Y HA 0.364 4.916 4.550 0.003 0.000 0.328 539 Y C 0.137 176.082 175.900 0.075 0.000 1.133 539 Y CA -0.346 57.761 58.100 0.011 0.000 1.265 539 Y CB 0.723 39.185 38.460 0.003 0.000 1.218 539 Y HN 0.443 nan 8.280 nan 0.000 0.508 540 F N 1.549 121.566 119.950 0.113 0.000 2.599 540 F HA 0.751 5.280 4.527 0.003 0.000 0.311 540 F C -1.404 174.437 175.800 0.069 0.000 1.076 540 F CA -1.724 56.290 58.000 0.024 0.000 0.937 540 F CB 1.626 40.574 39.000 -0.087 0.000 1.282 540 F HN 0.299 nan 8.300 nan 0.000 0.460 541 M N 3.657 123.425 119.600 0.280 0.000 2.197 541 M HA 0.790 5.272 4.480 0.003 0.000 0.301 541 M C -1.522 174.967 176.300 0.315 0.000 0.987 541 M CA -1.057 54.385 55.300 0.238 0.000 0.921 541 M CB 1.402 34.216 32.600 0.356 0.000 1.569 541 M HN 0.944 nan 8.290 nan 0.000 0.431 542 A N 3.478 126.434 122.820 0.227 0.000 2.276 542 A HA 0.907 5.229 4.320 0.003 0.000 0.316 542 A C 0.030 177.665 177.584 0.084 0.000 1.229 542 A CA 0.042 52.186 52.037 0.178 0.000 0.851 542 A CB 0.289 19.392 19.000 0.173 0.000 1.165 542 A HN 1.028 nan 8.150 nan 0.000 0.513 543 G N -0.557 108.286 108.800 0.072 0.000 2.921 543 G HA2 0.453 4.415 3.960 0.003 0.000 0.291 543 G HA3 0.453 4.415 3.960 0.003 0.000 0.291 543 G C 0.479 175.392 174.900 0.022 0.000 1.370 543 G CA 0.523 45.639 45.100 0.027 0.000 0.847 543 G HN 0.782 nan 8.290 nan 0.000 0.532 544 S N -1.321 114.381 115.700 0.004 0.000 2.548 544 S HA 0.364 4.836 4.470 0.003 0.000 0.215 544 S C 0.752 175.358 174.600 0.010 0.000 0.976 544 S CA 0.898 59.101 58.200 0.006 0.000 0.908 544 S CB -0.442 62.754 63.200 -0.007 0.000 0.781 544 S HN 1.496 nan 8.310 nan 0.000 0.519 545 S N -0.701 115.003 115.700 0.006 0.000 2.587 545 S HA 0.468 4.939 4.470 0.003 0.000 0.269 545 S C 0.106 174.698 174.600 -0.014 0.000 1.154 545 S CA -0.862 57.341 58.200 0.004 0.000 0.824 545 S CB 1.251 64.447 63.200 -0.007 0.000 1.118 545 S HN 0.215 nan 8.310 nan 0.000 0.462 546 R N 1.184 121.679 120.500 -0.009 0.000 2.073 546 R HA -0.001 4.341 4.340 0.003 0.000 0.234 546 R C 2.133 178.339 176.300 -0.158 0.000 1.134 546 R CA 1.834 57.900 56.100 -0.057 0.000 0.952 546 R CB -0.520 29.787 30.300 0.012 0.000 0.850 546 R HN 0.755 nan 8.270 nan 0.000 0.433 547 K N 0.490 120.835 120.400 -0.092 0.000 2.044 547 K HA -0.269 4.053 4.320 0.003 0.000 0.210 547 K C 2.054 178.589 176.600 -0.108 0.000 1.049 547 K CA 2.185 58.416 56.287 -0.092 0.000 0.927 547 K CB -0.132 32.339 32.500 -0.048 0.000 0.713 547 K HN 0.344 nan 8.250 nan 0.000 0.443 548 E N -0.283 119.865 120.200 -0.086 0.000 2.031 548 E HA -0.213 4.138 4.350 0.003 0.000 0.193 548 E C 1.819 178.362 176.600 -0.095 0.000 0.994 548 E CA 1.205 57.563 56.400 -0.071 0.000 0.800 548 E CB -0.200 29.474 29.700 -0.043 0.000 0.752 548 E HN 0.403 nan 8.360 nan 0.000 0.447 549 A N 1.514 124.250 122.820 -0.140 0.000 1.902 549 A HA -0.252 4.070 4.320 0.003 0.000 0.217 549 A C 2.011 179.379 177.584 -0.360 0.000 1.181 549 A CA 1.913 53.842 52.037 -0.180 0.000 0.623 549 A CB -0.724 18.170 19.000 -0.176 0.000 0.818 549 A HN 0.616 nan 8.150 nan 0.000 0.443 550 E N -0.672 119.191 120.200 -0.561 0.000 2.230 550 E HA -0.009 4.343 4.350 0.003 0.000 0.192 550 E C 1.135 177.648 176.600 -0.144 0.000 0.987 550 E CA 1.106 57.214 56.400 -0.488 0.000 0.841 550 E CB -0.195 29.220 29.700 -0.475 0.000 0.783 550 E HN 0.423 nan 8.360 nan 0.000 0.481 551 S N 0.746 116.374 115.700 -0.119 0.000 2.614 551 S HA 0.087 4.559 4.470 0.003 0.000 0.230 551 S C 0.378 174.940 174.600 -0.064 0.000 0.952 551 S CA -0.299 57.861 58.200 -0.066 0.000 0.949 551 S CB 0.477 63.641 63.200 -0.060 0.000 0.786 551 S HN 0.210 nan 8.310 nan 0.000 0.478 552 S N 2.522 118.189 115.700 -0.054 0.000 2.576 552 S HA 0.222 4.694 4.470 0.003 0.000 0.276 552 S C -1.707 172.810 174.600 -0.138 0.000 1.339 552 S CA -1.439 56.721 58.200 -0.067 0.000 1.039 552 S CB 0.750 63.990 63.200 0.067 0.000 0.902 552 S HN 0.022 nan 8.310 nan 0.000 0.516 553 P HA 0.013 nan 4.420 nan 0.000 0.220 553 P C 0.585 177.690 177.300 -0.324 0.000 1.148 553 P CA 1.126 63.996 63.100 -0.382 0.000 0.803 553 P CB -0.055 31.310 31.700 -0.558 0.000 0.782 554 F N -0.731 119.220 119.950 0.001 0.000 2.502 554 F HA -0.057 4.472 4.527 0.003 0.000 0.298 554 F C 1.962 177.764 175.800 0.003 0.000 1.111 554 F CA 0.460 58.458 58.000 -0.003 0.000 1.445 554 F CB -0.902 38.089 39.000 -0.016 0.000 1.081 554 F HN -0.167 nan 8.300 nan 0.000 0.558 555 V N -3.465 116.550 119.914 0.169 0.000 3.650 555 V HA 0.094 4.216 4.120 0.003 0.000 0.271 555 V C 1.551 177.709 176.094 0.107 0.000 1.281 555 V CA 0.263 62.650 62.300 0.145 0.000 1.120 555 V CB -0.392 31.563 31.823 0.220 0.000 0.856 555 V HN 0.217 nan 8.190 nan 0.000 0.443 556 E N 0.846 121.087 120.200 0.067 0.000 2.035 556 E HA -0.231 4.120 4.350 0.003 0.000 0.204 556 E C 2.402 179.038 176.600 0.060 0.000 1.025 556 E CA 2.004 58.429 56.400 0.043 0.000 0.835 556 E CB -0.187 29.510 29.700 -0.004 0.000 0.764 556 E HN 0.412 nan 8.360 nan 0.000 0.457 557 R N 0.240 120.779 120.500 0.065 0.000 2.066 557 R HA -0.083 4.259 4.340 0.003 0.000 0.232 557 R C 2.421 178.865 176.300 0.240 0.000 1.131 557 R CA 0.640 56.784 56.100 0.072 0.000 0.955 557 R CB -0.722 29.530 30.300 -0.079 0.000 0.851 557 R HN 0.194 nan 8.270 nan 0.000 0.432 558 L N 1.163 122.558 121.223 0.285 0.000 1.978 558 L HA -0.233 4.109 4.340 0.003 0.000 0.218 558 L C 2.536 179.566 176.870 0.267 0.000 1.075 558 L CA 1.737 56.718 54.840 0.234 0.000 0.767 558 L CB -1.476 40.521 42.059 -0.104 0.000 0.890 558 L HN 0.203 nan 8.230 nan 0.000 0.434 559 L N -0.674 120.650 121.223 0.170 0.000 2.012 559 L HA -0.276 4.065 4.340 0.003 0.000 0.210 559 L C 2.657 179.598 176.870 0.118 0.000 1.073 559 L CA 1.539 56.464 54.840 0.141 0.000 0.748 559 L CB -0.576 41.559 42.059 0.126 0.000 0.891 559 L HN 0.314 nan 8.230 nan 0.000 0.431 560 K N 0.700 121.164 120.400 0.106 0.000 2.044 560 K HA -0.230 4.092 4.320 0.003 0.000 0.210 560 K C 1.847 178.495 176.600 0.080 0.000 1.049 560 K CA 1.689 58.020 56.287 0.073 0.000 0.927 560 K CB 0.073 32.601 32.500 0.046 0.000 0.713 560 K HN -0.041 nan 8.250 nan 0.000 0.443 561 K N -0.784 119.703 120.400 0.145 0.000 2.525 561 K HA 0.095 4.417 4.320 0.003 0.000 0.192 561 K C 0.534 177.143 176.600 0.015 0.000 1.029 561 K CA 0.779 57.151 56.287 0.141 0.000 1.029 561 K CB 0.470 33.161 32.500 0.318 0.000 0.814 561 K HN 0.521 nan 8.250 nan 0.000 0.503 562 G N -0.141 108.675 108.800 0.026 0.000 2.132 562 G HA2 -0.284 3.677 3.960 0.003 0.000 0.228 562 G HA3 -0.284 3.677 3.960 0.003 0.000 0.228 562 G C -0.576 174.235 174.900 -0.148 0.000 1.000 562 G CA -0.401 44.657 45.100 -0.070 0.000 0.693 562 G HN 0.255 nan 8.290 nan 0.000 0.515 563 Y N 0.605 120.919 120.300 0.022 0.000 2.308 563 Y HA 0.501 5.053 4.550 0.003 0.000 0.329 563 Y C 0.856 176.765 175.900 0.016 0.000 1.111 563 Y CA -0.376 57.732 58.100 0.013 0.000 1.179 563 Y CB 0.987 39.430 38.460 -0.027 0.000 1.201 563 Y HN 0.306 nan 8.280 nan 0.000 0.483 564 E N 2.375 122.645 120.200 0.116 0.000 2.313 564 E HA 0.458 4.810 4.350 0.003 0.000 0.276 564 E C -1.549 175.200 176.600 0.249 0.000 1.031 564 E CA -0.460 55.981 56.400 0.068 0.000 0.857 564 E CB 0.858 30.448 29.700 -0.184 0.000 1.040 564 E HN 0.432 nan 8.360 nan 0.000 0.408 565 V N 6.269 126.253 119.914 0.117 0.000 2.444 565 V HA 0.297 4.418 4.120 0.003 0.000 0.294 565 V C 0.143 176.102 176.094 -0.224 0.000 1.022 565 V CA -0.694 61.638 62.300 0.054 0.000 0.850 565 V CB 1.428 33.252 31.823 0.002 0.000 0.992 565 V HN 0.703 nan 8.190 nan 0.000 0.426 566 I N 4.857 125.409 120.570 -0.031 0.000 2.529 566 I HA 0.233 4.405 4.170 0.003 0.000 0.284 566 I C -0.692 175.364 176.117 -0.102 0.000 1.082 566 I CA 0.092 61.327 61.300 -0.107 0.000 1.406 566 I CB 0.510 38.428 38.000 -0.137 0.000 1.405 566 I HN 0.532 nan 8.210 nan 0.000 0.548 567 Y N 6.279 126.661 120.300 0.136 0.000 2.328 567 Y HA 0.471 5.023 4.550 0.004 0.000 0.337 567 Y C -0.258 175.705 175.900 0.105 0.000 0.966 567 Y CA -1.033 57.144 58.100 0.127 0.000 1.136 567 Y CB 1.174 39.713 38.460 0.132 0.000 1.170 567 Y HN 0.270 nan 8.280 nan 0.000 0.470 568 L N 3.958 125.324 121.223 0.237 0.000 2.262 568 L HA 0.316 4.658 4.340 0.003 0.000 0.288 568 L C 0.694 177.653 176.870 0.149 0.000 1.035 568 L CA -0.294 54.631 54.840 0.142 0.000 0.820 568 L CB 1.265 43.332 42.059 0.013 0.000 1.204 568 L HN 0.776 nan 8.230 nan 0.000 0.424 569 T N -2.699 111.950 114.554 0.159 0.000 3.044 569 T HA 0.245 4.597 4.350 0.003 0.000 0.260 569 T C 0.419 175.172 174.700 0.088 0.000 1.019 569 T CA -0.333 61.835 62.100 0.114 0.000 0.921 569 T CB 0.349 69.288 68.868 0.118 0.000 1.053 569 T HN 0.326 nan 8.240 nan 0.000 0.533 570 E N 1.887 122.147 120.200 0.101 0.000 2.227 570 E HA 0.371 4.723 4.350 0.003 0.000 0.268 570 E C -2.259 174.384 176.600 0.073 0.000 0.907 570 E CA -2.851 53.594 56.400 0.075 0.000 0.786 570 E CB 1.889 31.634 29.700 0.074 0.000 1.191 570 E HN -0.064 nan 8.360 nan 0.000 0.411 571 P HA -0.107 nan 4.420 nan 0.000 0.222 571 P C 1.384 178.774 177.300 0.150 0.000 1.147 571 P CA 0.497 63.647 63.100 0.085 0.000 0.790 571 P CB 0.393 32.130 31.700 0.062 0.000 0.780 572 V N 0.138 120.117 119.914 0.108 0.000 2.667 572 V HA -0.186 3.935 4.120 0.003 0.000 0.252 572 V C 1.553 177.737 176.094 0.149 0.000 1.065 572 V CA 1.951 64.323 62.300 0.120 0.000 1.083 572 V CB -0.991 30.861 31.823 0.047 0.000 0.692 572 V HN -0.005 nan 8.190 nan 0.000 0.468 573 D N 0.076 120.547 120.400 0.118 0.000 2.149 573 D HA -0.263 4.378 4.640 0.003 0.000 0.194 573 D C 2.067 178.319 176.300 -0.080 0.000 1.001 573 D CA 2.036 56.083 54.000 0.079 0.000 0.849 573 D CB -0.123 40.729 40.800 0.087 0.000 0.939 573 D HN 0.658 nan 8.370 nan 0.000 0.449 574 E N -1.155 118.996 120.200 -0.082 0.000 2.158 574 E HA -0.120 4.232 4.350 0.003 0.000 0.191 574 E C 1.708 178.157 176.600 -0.252 0.000 0.982 574 E CA 0.405 56.666 56.400 -0.232 0.000 0.823 574 E CB 0.027 29.598 29.700 -0.215 0.000 0.766 574 E HN 0.366 nan 8.360 nan 0.000 0.468 575 Y N -0.720 119.518 120.300 -0.104 0.000 2.314 575 Y HA -0.184 4.368 4.550 0.003 0.000 0.293 575 Y C 2.562 178.405 175.900 -0.095 0.000 1.129 575 Y CA 0.847 58.900 58.100 -0.078 0.000 1.201 575 Y CB -0.419 38.012 38.460 -0.047 0.000 0.999 575 Y HN 0.283 nan 8.280 nan 0.000 0.541 576 C N 0.091 119.422 119.300 0.052 0.000 2.429 576 C HA -0.144 4.318 4.460 0.003 0.000 0.277 576 C C 2.548 177.444 174.990 -0.158 0.000 1.262 576 C CA 0.839 59.850 59.018 -0.012 0.000 1.733 576 C CB -1.272 26.500 27.740 0.053 0.000 2.010 576 C HN 0.474 nan 8.230 nan 0.000 0.483 577 I N 0.589 120.955 120.570 -0.340 0.000 2.286 577 I HA -0.135 4.036 4.170 0.003 0.000 0.245 577 I C 2.532 178.385 176.117 -0.441 0.000 1.104 577 I CA 1.513 62.418 61.300 -0.658 0.000 1.397 577 I CB -1.751 35.612 38.000 -1.061 0.000 1.072 577 I HN 0.519 nan 8.210 nan 0.000 0.417 578 Q N 0.493 120.129 119.800 -0.273 0.000 2.364 578 Q HA -0.063 4.278 4.340 0.003 0.000 0.209 578 Q C 1.813 177.776 176.000 -0.061 0.000 0.977 578 Q CA 1.312 57.034 55.803 -0.135 0.000 0.885 578 Q CB 0.076 28.737 28.738 -0.129 0.000 0.941 578 Q HN 0.503 nan 8.270 nan 0.000 0.464 579 A N -0.522 122.260 122.820 -0.062 0.000 2.308 579 A HA 0.186 4.508 4.320 0.003 0.000 0.217 579 A C 0.133 177.713 177.584 -0.008 0.000 1.216 579 A CA -0.191 51.841 52.037 -0.008 0.000 0.864 579 A CB 0.512 19.521 19.000 0.016 0.000 0.902 579 A HN 0.271 nan 8.150 nan 0.000 0.499 580 L N 0.336 121.527 121.223 -0.055 0.000 2.408 580 L HA 0.479 4.821 4.340 0.003 0.000 0.257 580 L C -2.092 174.831 176.870 0.088 0.000 1.053 580 L CA -1.839 53.005 54.840 0.006 0.000 0.922 580 L CB 1.350 43.369 42.059 -0.066 0.000 1.261 580 L HN -0.071 nan 8.230 nan 0.000 0.458 581 P HA -0.058 nan 4.420 nan 0.000 0.216 581 P C -0.088 177.341 177.300 0.215 0.000 1.150 581 P CA 1.696 64.881 63.100 0.141 0.000 0.843 581 P CB 0.260 32.017 31.700 0.095 0.000 0.787 582 E N -1.840 118.505 120.200 0.241 0.000 2.412 582 E HA 0.601 4.953 4.350 0.003 0.000 0.279 582 E C -1.871 174.909 176.600 0.300 0.000 0.984 582 E CA -0.822 55.707 56.400 0.215 0.000 0.788 582 E CB 0.850 30.600 29.700 0.083 0.000 1.277 582 E HN -0.030 nan 8.360 nan 0.000 0.455 583 F N 1.826 121.787 119.950 0.019 0.000 2.579 583 F HA 0.514 5.043 4.527 0.003 0.000 0.325 583 F C 0.039 175.808 175.800 -0.052 0.000 1.162 583 F CA -0.670 57.339 58.000 0.015 0.000 0.946 583 F CB 1.946 40.965 39.000 0.032 0.000 1.211 583 F HN 0.769 nan 8.300 nan 0.000 0.447 584 D N 4.817 124.817 120.400 -0.666 0.000 2.697 584 D HA -0.159 4.483 4.640 0.003 0.000 0.235 584 D C 1.150 177.319 176.300 -0.219 0.000 1.167 584 D CA 2.075 55.775 54.000 -0.499 0.000 0.656 584 D CB -0.911 39.507 40.800 -0.636 0.000 1.025 584 D HN 1.412 nan 8.370 nan 0.000 0.419 585 G N -0.441 108.272 108.800 -0.145 0.000 2.212 585 G HA2 -0.336 3.626 3.960 0.003 0.000 0.266 585 G HA3 -0.336 3.626 3.960 0.003 0.000 0.266 585 G C 0.219 175.074 174.900 -0.074 0.000 0.978 585 G CA 0.748 45.796 45.100 -0.086 0.000 0.632 585 G HN 0.504 nan 8.290 nan 0.000 0.537 586 K N 0.668 121.014 120.400 -0.091 0.000 2.159 586 K HA 0.779 5.100 4.320 0.003 0.000 0.266 586 K C 0.416 176.905 176.600 -0.184 0.000 0.975 586 K CA 0.040 56.249 56.287 -0.131 0.000 0.865 586 K CB 1.412 33.824 32.500 -0.146 0.000 1.087 586 K HN 0.679 nan 8.250 nan 0.000 0.446 587 R N 2.268 122.665 120.500 -0.172 0.000 2.536 587 R HA 0.577 4.919 4.340 0.003 0.000 0.279 587 R C -0.369 175.798 176.300 -0.223 0.000 1.001 587 R CA -0.446 55.591 56.100 -0.105 0.000 1.027 587 R CB 0.069 30.354 30.300 -0.025 0.000 1.096 587 R HN 0.519 nan 8.270 nan 0.000 0.502 588 F N 0.503 120.438 119.950 -0.026 0.000 2.384 588 F HA 0.428 4.956 4.527 0.003 0.000 0.338 588 F C 0.834 176.648 175.800 0.023 0.000 1.103 588 F CA -0.013 57.994 58.000 0.012 0.000 1.157 588 F CB 2.202 41.256 39.000 0.089 0.000 1.167 588 F HN 0.590 nan 8.300 nan 0.000 0.529 589 Q N 2.784 122.637 119.800 0.088 0.000 2.304 589 Q HA 0.260 4.601 4.340 0.003 0.000 0.270 589 Q C -1.204 174.523 176.000 -0.454 0.000 1.035 589 Q CA -0.756 54.980 55.803 -0.112 0.000 0.781 589 Q CB 1.325 29.939 28.738 -0.207 0.000 1.261 589 Q HN 0.505 nan 8.270 nan 0.000 0.444 590 N N 3.279 121.555 118.700 -0.706 0.000 2.430 590 N HA 0.036 4.778 4.740 0.003 0.000 0.265 590 N C 0.883 176.070 175.510 -0.538 0.000 1.100 590 N CA 0.228 52.593 53.050 -1.142 0.000 0.961 590 N CB 1.443 39.475 38.487 -0.758 0.000 1.075 590 N HN 0.629 nan 8.380 nan 0.000 0.478 591 V N 2.385 122.038 119.914 -0.435 0.000 2.720 591 V HA -0.050 4.072 4.120 0.003 0.000 0.256 591 V C 1.637 177.502 176.094 -0.380 0.000 1.082 591 V CA 1.789 63.947 62.300 -0.236 0.000 1.101 591 V CB -1.089 30.681 31.823 -0.088 0.000 0.693 591 V HN 0.607 nan 8.190 nan 0.000 0.479 592 A N -0.491 121.934 122.820 -0.658 0.000 2.259 592 A HA 0.262 4.584 4.320 0.003 0.000 0.208 592 A C 0.999 178.197 177.584 -0.643 0.000 1.201 592 A CA 0.282 51.575 52.037 -1.240 0.000 0.824 592 A CB -0.251 18.104 19.000 -1.076 0.000 0.838 592 A HN 0.666 nan 8.150 nan 0.000 0.485 593 K N -0.083 120.091 120.400 -0.377 0.000 2.444 593 K HA 0.379 4.701 4.320 0.003 0.000 0.252 593 K C -0.826 175.686 176.600 -0.145 0.000 0.993 593 K CA -0.777 55.383 56.287 -0.211 0.000 0.847 593 K CB 1.661 34.050 32.500 -0.186 0.000 1.340 593 K HN 0.269 nan 8.250 nan 0.000 0.446 594 E N -0.207 119.925 120.200 -0.114 0.000 2.413 594 E HA 0.110 4.462 4.350 0.003 0.000 0.263 594 E C 0.515 177.053 176.600 -0.103 0.000 1.015 594 E CA 0.842 57.187 56.400 -0.092 0.000 0.916 594 E CB 0.422 30.064 29.700 -0.098 0.000 0.947 594 E HN 0.858 nan 8.360 nan 0.000 0.440 595 G N 1.712 110.470 108.800 -0.070 0.000 2.173 595 G HA2 -0.193 3.769 3.960 0.003 0.000 0.142 595 G HA3 -0.193 3.769 3.960 0.003 0.000 0.142 595 G C -0.164 174.713 174.900 -0.038 0.000 1.019 595 G CA -0.446 44.617 45.100 -0.061 0.000 0.699 595 G HN 0.405 nan 8.290 nan 0.000 0.495 596 V N 1.375 121.265 119.914 -0.039 0.000 2.432 596 V HA 0.537 4.658 4.120 0.003 0.000 0.271 596 V C 0.414 176.415 176.094 -0.156 0.000 1.046 596 V CA 0.099 62.346 62.300 -0.089 0.000 0.945 596 V CB 1.330 33.058 31.823 -0.158 0.000 0.992 596 V HN 0.299 nan 8.190 nan 0.000 0.471 597 K N 4.556 124.797 120.400 -0.265 0.000 2.316 597 K HA 0.697 5.019 4.320 0.003 0.000 0.251 597 K C -1.476 174.823 176.600 -0.502 0.000 0.934 597 K CA -0.428 55.730 56.287 -0.216 0.000 0.802 597 K CB 2.261 34.718 32.500 -0.071 0.000 1.171 597 K HN 0.430 nan 8.250 nan 0.000 0.426 598 F N 1.590 121.515 119.950 -0.042 0.000 2.520 598 F HA 0.159 4.688 4.527 0.003 0.000 0.322 598 F C 0.246 176.081 175.800 0.059 0.000 1.103 598 F CA -1.149 56.852 58.000 0.001 0.000 0.926 598 F CB 1.308 40.307 39.000 -0.000 0.000 1.154 598 F HN 0.520 nan 8.300 nan 0.000 0.453 599 D N 1.873 122.434 120.400 0.268 0.000 2.424 599 D HA 0.048 4.690 4.640 0.003 0.000 0.244 599 D C -0.749 175.650 176.300 0.166 0.000 1.134 599 D CA -0.002 54.105 54.000 0.178 0.000 0.881 599 D CB 1.682 42.573 40.800 0.151 0.000 1.191 599 D HN 0.695 nan 8.370 nan 0.000 0.445 600 E N 1.067 121.335 120.200 0.113 0.000 2.241 600 E HA 0.262 4.614 4.350 0.003 0.000 0.263 600 E C -0.609 176.026 176.600 0.057 0.000 0.882 600 E CA -0.740 55.712 56.400 0.085 0.000 0.769 600 E CB 1.306 31.052 29.700 0.078 0.000 1.185 600 E HN 0.587 nan 8.360 nan 0.000 0.415 601 S N 3.130 118.858 115.700 0.046 0.000 2.584 601 S HA 0.081 4.552 4.470 0.003 0.000 0.270 601 S C 1.043 175.659 174.600 0.027 0.000 1.346 601 S CA -0.536 57.684 58.200 0.033 0.000 1.018 601 S CB 1.157 64.373 63.200 0.026 0.000 0.899 601 S HN 0.577 nan 8.310 nan 0.000 0.542 602 E N 2.042 122.256 120.200 0.022 0.000 2.160 602 E HA -0.160 4.192 4.350 0.003 0.000 0.195 602 E C 2.521 179.131 176.600 0.016 0.000 0.991 602 E CA 1.811 58.222 56.400 0.019 0.000 0.810 602 E CB -0.777 28.933 29.700 0.016 0.000 0.742 602 E HN 0.877 nan 8.360 nan 0.000 0.466 603 K N 0.804 121.213 120.400 0.014 0.000 2.025 603 K HA -0.086 4.235 4.320 0.003 0.000 0.207 603 K C 2.281 178.886 176.600 0.009 0.000 1.049 603 K CA 1.775 58.069 56.287 0.010 0.000 0.933 603 K CB -1.365 31.141 32.500 0.009 0.000 0.714 603 K HN 0.127 nan 8.250 nan 0.000 0.438 604 T N 0.367 114.926 114.554 0.009 0.000 2.737 604 T HA -0.102 4.250 4.350 0.003 0.000 0.265 604 T C 2.096 176.799 174.700 0.005 0.000 1.038 604 T CA 1.472 63.574 62.100 0.003 0.000 1.144 604 T CB -0.163 68.707 68.868 0.003 0.000 0.866 604 T HN 0.588 nan 8.240 nan 0.000 0.434 605 K N 1.101 121.510 120.400 0.014 0.000 2.044 605 K HA -0.191 4.131 4.320 0.003 0.000 0.210 605 K C 2.174 178.783 176.600 0.015 0.000 1.049 605 K CA 1.696 57.994 56.287 0.018 0.000 0.927 605 K CB -0.053 32.461 32.500 0.024 0.000 0.713 605 K HN 0.417 nan 8.250 nan 0.000 0.443 606 E N -0.284 119.925 120.200 0.015 0.000 2.152 606 E HA -0.111 4.241 4.350 0.003 0.000 0.192 606 E C 1.983 178.593 176.600 0.015 0.000 0.983 606 E CA 0.947 57.355 56.400 0.015 0.000 0.818 606 E CB 0.043 29.752 29.700 0.014 0.000 0.758 606 E HN 0.212 nan 8.360 nan 0.000 0.467 607 S N 0.557 116.264 115.700 0.012 0.000 2.423 607 S HA -0.155 4.317 4.470 0.003 0.000 0.231 607 S C 1.956 176.565 174.600 0.015 0.000 1.014 607 S CA 1.059 59.266 58.200 0.013 0.000 0.965 607 S CB 0.002 63.205 63.200 0.006 0.000 0.785 607 S HN 0.159 nan 8.310 nan 0.000 0.495 608 R N 0.633 121.138 120.500 0.008 0.000 2.057 608 R HA 0.005 4.347 4.340 0.003 0.000 0.229 608 R C 2.100 178.413 176.300 0.022 0.000 1.136 608 R CA 1.665 57.768 56.100 0.005 0.000 0.952 608 R CB -0.342 29.954 30.300 -0.006 0.000 0.848 608 R HN 0.467 nan 8.270 nan 0.000 0.430 609 E N 0.128 120.342 120.200 0.024 0.000 2.209 609 E HA -0.204 4.147 4.350 0.003 0.000 0.196 609 E C 1.835 178.458 176.600 0.040 0.000 0.993 609 E CA 1.169 57.587 56.400 0.030 0.000 0.819 609 E CB -0.083 29.632 29.700 0.025 0.000 0.745 609 E HN 0.494 nan 8.360 nan 0.000 0.477 610 A N 1.138 123.982 122.820 0.040 0.000 1.929 610 A HA -0.128 4.194 4.320 0.003 0.000 0.216 610 A C 2.116 179.746 177.584 0.077 0.000 1.176 610 A CA 0.756 52.821 52.037 0.046 0.000 0.628 610 A CB -0.198 18.823 19.000 0.036 0.000 0.816 610 A HN 0.092 nan 8.150 nan 0.000 0.444 611 I N 0.332 120.962 120.570 0.099 0.000 2.202 611 I HA -0.202 3.970 4.170 0.003 0.000 0.242 611 I C 2.288 178.548 176.117 0.238 0.000 1.091 611 I CA 1.503 62.917 61.300 0.191 0.000 1.368 611 I CB -1.574 36.498 38.000 0.120 0.000 1.058 611 I HN 0.474 nan 8.210 nan 0.000 0.410 612 E N 0.627 120.903 120.200 0.127 0.000 2.118 612 E HA -0.255 4.097 4.350 0.003 0.000 0.195 612 E C 2.020 178.696 176.600 0.127 0.000 0.992 612 E CA 1.275 57.744 56.400 0.114 0.000 0.804 612 E CB -0.012 29.725 29.700 0.061 0.000 0.741 612 E HN 0.280 nan 8.360 nan 0.000 0.458 613 K N 0.751 121.209 120.400 0.097 0.000 2.167 613 K HA -0.071 4.251 4.320 0.003 0.000 0.203 613 K C 1.819 178.452 176.600 0.054 0.000 1.052 613 K CA 0.753 57.080 56.287 0.067 0.000 0.956 613 K CB -0.017 32.508 32.500 0.042 0.000 0.735 613 K HN 0.108 nan 8.250 nan 0.000 0.451 614 E N -0.676 119.561 120.200 0.062 0.000 2.106 614 E HA -0.124 4.228 4.350 0.003 0.000 0.192 614 E C 0.709 177.219 176.600 -0.150 0.000 0.984 614 E CA 0.990 57.361 56.400 -0.049 0.000 0.806 614 E CB 0.014 29.677 29.700 -0.061 0.000 0.750 614 E HN 0.259 nan 8.360 nan 0.000 0.458 615 F N 0.798 120.755 119.950 0.012 0.000 2.765 615 F HA 0.151 4.679 4.527 0.003 0.000 0.302 615 F C 1.993 177.815 175.800 0.037 0.000 1.111 615 F CA 0.211 58.224 58.000 0.022 0.000 1.359 615 F CB 0.182 39.195 39.000 0.022 0.000 1.097 615 F HN 0.077 nan 8.300 nan 0.000 0.577 616 E N 1.689 121.979 120.200 0.150 0.000 2.085 616 E HA -0.200 4.152 4.350 0.003 0.000 0.194 616 E C -0.615 176.049 176.600 0.106 0.000 0.994 616 E CA 1.333 57.802 56.400 0.115 0.000 0.801 616 E CB -0.786 28.959 29.700 0.076 0.000 0.743 616 E HN 0.185 nan 8.360 nan 0.000 0.453 617 P HA -0.134 nan 4.420 nan 0.000 0.225 617 P C 1.377 178.752 177.300 0.124 0.000 1.148 617 P CA 0.770 63.908 63.100 0.065 0.000 0.779 617 P CB 0.075 31.771 31.700 -0.008 0.000 0.780 618 L N -0.852 120.465 121.223 0.158 0.000 2.202 618 L HA 0.076 4.418 4.340 0.003 0.000 0.205 618 L C 2.457 179.533 176.870 0.343 0.000 1.083 618 L CA 1.206 56.203 54.840 0.262 0.000 0.790 618 L CB -1.078 41.148 42.059 0.279 0.000 0.942 618 L HN -0.224 nan 8.230 nan 0.000 0.452 619 L N -0.429 120.948 121.223 0.257 0.000 2.056 619 L HA -0.173 4.169 4.340 0.003 0.000 0.207 619 L C 2.141 179.116 176.870 0.176 0.000 1.078 619 L CA 1.169 56.133 54.840 0.207 0.000 0.749 619 L CB -0.868 41.283 42.059 0.153 0.000 0.901 619 L HN 0.302 nan 8.230 nan 0.000 0.433 620 N N -0.598 118.203 118.700 0.168 0.000 2.188 620 N HA -0.212 4.529 4.740 0.003 0.000 0.184 620 N C 1.404 177.013 175.510 0.165 0.000 1.018 620 N CA 1.076 54.206 53.050 0.134 0.000 0.858 620 N CB -0.371 38.183 38.487 0.112 0.000 0.989 620 N HN 0.406 nan 8.380 nan 0.000 0.426 621 W N 1.316 122.636 121.300 0.033 0.000 2.355 621 W HA -0.024 4.637 4.660 0.003 0.000 0.309 621 W C 2.015 178.543 176.519 0.016 0.000 1.206 621 W CA 1.285 58.644 57.345 0.023 0.000 1.284 621 W CB -0.274 29.205 29.460 0.031 0.000 1.145 621 W HN -0.033 nan 8.180 nan 0.000 0.502 622 M N 0.368 119.996 119.600 0.047 0.000 2.117 622 M HA -0.179 4.303 4.480 0.003 0.000 0.262 622 M C 2.123 178.283 176.300 -0.232 0.000 1.065 622 M CA 2.058 57.233 55.300 -0.209 0.000 1.114 622 M CB -0.582 32.078 32.600 0.101 0.000 1.361 622 M HN -0.142 nan 8.290 nan 0.000 0.408 623 K N 0.617 120.964 120.400 -0.088 0.000 2.062 623 K HA -0.117 4.205 4.320 0.003 0.000 0.205 623 K C 1.189 177.715 176.600 -0.124 0.000 1.051 623 K CA 1.601 57.832 56.287 -0.093 0.000 0.941 623 K CB -0.124 32.366 32.500 -0.017 0.000 0.719 623 K HN 0.207 nan 8.250 nan 0.000 0.440 624 D N -0.154 120.183 120.400 -0.105 0.000 2.305 624 D HA -0.031 4.611 4.640 0.003 0.000 0.206 624 D C 1.241 177.451 176.300 -0.150 0.000 0.974 624 D CA 1.064 55.007 54.000 -0.094 0.000 0.871 624 D CB 0.376 41.158 40.800 -0.030 0.000 0.947 624 D HN 0.550 nan 8.370 nan 0.000 0.516 625 K N -0.574 119.662 120.400 -0.272 0.000 2.763 625 K HA 0.387 4.709 4.320 0.003 0.000 0.207 625 K C 2.130 178.461 176.600 -0.449 0.000 1.532 625 K CA 0.234 56.335 56.287 -0.309 0.000 1.059 625 K CB -0.212 32.157 32.500 -0.218 0.000 1.854 625 K HN -0.125 nan 8.250 nan 0.000 0.497 626 A N 1.901 124.228 122.820 -0.821 0.000 1.884 626 A HA -0.055 4.267 4.320 0.003 0.000 0.219 626 A C 1.764 179.020 177.584 -0.546 0.000 1.197 626 A CA 1.627 53.159 52.037 -0.843 0.000 0.637 626 A CB -0.753 17.233 19.000 -1.689 0.000 0.827 626 A HN 0.336 nan 8.150 nan 0.000 0.450 627 L N 0.063 120.957 121.223 -0.548 0.000 3.141 627 L HA 0.147 4.488 4.340 0.003 0.000 0.267 627 L C 0.131 176.752 176.870 -0.415 0.000 1.281 627 L CA -0.532 53.996 54.840 -0.519 0.000 1.037 627 L CB 0.057 41.709 42.059 -0.679 0.000 1.407 627 L HN 0.390 nan 8.230 nan 0.000 0.566 628 K N -0.833 119.375 120.400 -0.319 0.000 2.436 628 K HA 0.035 4.357 4.320 0.003 0.000 0.275 628 K C -0.454 176.024 176.600 -0.203 0.000 0.999 628 K CA -0.271 55.880 56.287 -0.228 0.000 0.980 628 K CB 0.434 32.827 32.500 -0.178 0.000 0.919 628 K HN 0.026 nan 8.250 nan 0.000 0.484 629 D N 1.607 121.909 120.400 -0.164 0.000 2.723 629 D HA -0.138 4.504 4.640 0.003 0.000 0.236 629 D C -0.123 176.081 176.300 -0.160 0.000 1.138 629 D CA 0.871 54.792 54.000 -0.131 0.000 0.676 629 D CB -0.474 40.268 40.800 -0.097 0.000 1.069 629 D HN 0.716 nan 8.370 nan 0.000 0.430 630 K N -1.055 119.205 120.400 -0.233 0.000 2.711 630 K HA 0.251 4.573 4.320 0.003 0.000 0.197 630 K C 1.123 177.555 176.600 -0.279 0.000 1.535 630 K CA 0.410 56.511 56.287 -0.310 0.000 1.170 630 K CB 1.136 33.244 32.500 -0.653 0.000 1.596 630 K HN 0.473 nan 8.250 nan 0.000 0.584 631 I N -1.193 119.211 120.570 -0.277 0.000 2.740 631 I HA 0.428 4.600 4.170 0.003 0.000 0.303 631 I C 1.095 177.171 176.117 -0.068 0.000 1.044 631 I CA -0.661 60.550 61.300 -0.148 0.000 1.064 631 I CB 2.581 40.482 38.000 -0.165 0.000 1.249 631 I HN -0.208 nan 8.210 nan 0.000 0.433 632 E N 3.064 123.259 120.200 -0.009 0.000 2.072 632 E HA -0.014 4.337 4.350 0.003 0.000 0.190 632 E C -0.197 176.407 176.600 0.007 0.000 0.982 632 E CA 1.597 57.996 56.400 -0.001 0.000 0.803 632 E CB 0.248 29.958 29.700 0.016 0.000 0.755 632 E HN 0.728 nan 8.360 nan 0.000 0.453 633 K N -2.543 117.877 120.400 0.034 0.000 2.685 633 K HA 0.649 4.971 4.320 0.003 0.000 0.290 633 K C -1.732 174.926 176.600 0.097 0.000 1.018 633 K CA -0.569 55.746 56.287 0.046 0.000 0.860 633 K CB 0.885 33.407 32.500 0.038 0.000 1.498 633 K HN -0.043 nan 8.250 nan 0.000 0.390 634 A N 1.327 124.210 122.820 0.105 0.000 2.304 634 A HA 0.691 5.013 4.320 0.003 0.000 0.314 634 A C -0.372 177.263 177.584 0.085 0.000 1.187 634 A CA -0.463 51.665 52.037 0.152 0.000 0.810 634 A CB 0.866 19.997 19.000 0.218 0.000 1.183 634 A HN 0.930 nan 8.150 nan 0.000 0.487 635 V N 0.318 120.254 119.914 0.036 0.000 3.141 635 V HA 0.799 4.921 4.120 0.003 0.000 0.312 635 V C -0.241 175.821 176.094 -0.053 0.000 1.157 635 V CA -0.939 61.366 62.300 0.007 0.000 1.041 635 V CB 1.451 33.279 31.823 0.009 0.000 1.071 635 V HN 0.556 nan 8.190 nan 0.000 0.441 636 V N 2.259 122.138 119.914 -0.058 0.000 2.488 636 V HA 0.390 4.512 4.120 0.003 0.000 0.277 636 V C 0.807 176.835 176.094 -0.110 0.000 1.046 636 V CA 0.592 62.815 62.300 -0.128 0.000 0.986 636 V CB 1.003 32.750 31.823 -0.127 0.000 0.989 636 V HN 1.111 nan 8.190 nan 0.000 0.475 637 S N 3.551 119.166 115.700 -0.142 0.000 2.632 637 S HA 0.310 4.781 4.470 0.003 0.000 0.267 637 S C 0.537 175.071 174.600 -0.109 0.000 1.276 637 S CA -0.311 57.828 58.200 -0.102 0.000 0.998 637 S CB 1.090 64.223 63.200 -0.112 0.000 0.953 637 S HN 0.808 nan 8.310 nan 0.000 0.547 638 Q N 0.451 120.205 119.800 -0.078 0.000 2.140 638 Q HA 0.205 4.547 4.340 0.003 0.000 0.227 638 Q C 1.197 177.058 176.000 -0.231 0.000 0.798 638 Q CA -0.295 55.404 55.803 -0.174 0.000 0.987 638 Q CB 0.549 29.219 28.738 -0.114 0.000 1.161 638 Q HN 0.724 nan 8.270 nan 0.000 0.480 639 R N 0.018 120.495 120.500 -0.039 0.000 2.437 639 R HA 0.242 4.583 4.340 0.003 0.000 0.257 639 R C -0.066 176.230 176.300 -0.005 0.000 0.927 639 R CA -0.055 56.085 56.100 0.067 0.000 1.078 639 R CB 0.367 30.773 30.300 0.178 0.000 1.161 639 R HN 0.054 nan 8.270 nan 0.000 0.529 640 L N 0.622 121.802 121.223 -0.072 0.000 2.343 640 L HA 0.393 4.735 4.340 0.003 0.000 0.275 640 L C 0.392 177.217 176.870 -0.075 0.000 1.056 640 L CA -0.585 54.206 54.840 -0.080 0.000 0.804 640 L CB 2.043 44.035 42.059 -0.111 0.000 1.203 640 L HN -0.062 nan 8.230 nan 0.000 0.440 641 T N -0.742 113.783 114.554 -0.049 0.000 3.447 641 T HA 0.051 4.403 4.350 0.003 0.000 0.218 641 T C 1.277 175.978 174.700 0.001 0.000 0.972 641 T CA 0.131 62.214 62.100 -0.029 0.000 1.264 641 T CB 0.252 69.110 68.868 -0.015 0.000 1.284 641 T HN 0.585 nan 8.240 nan 0.000 0.361 642 E N 1.177 121.383 120.200 0.010 0.000 2.250 642 E HA 0.182 4.534 4.350 0.003 0.000 0.192 642 E C 0.291 176.943 176.600 0.088 0.000 0.986 642 E CA 0.161 56.593 56.400 0.054 0.000 0.849 642 E CB 0.276 29.993 29.700 0.029 0.000 0.797 642 E HN 0.157 nan 8.360 nan 0.000 0.482 643 S N 2.204 117.891 115.700 -0.022 0.000 2.548 643 S HA 0.052 4.523 4.470 0.003 0.000 0.277 643 S C -1.636 172.826 174.600 -0.229 0.000 1.315 643 S CA -1.190 56.940 58.200 -0.118 0.000 1.050 643 S CB 1.104 64.215 63.200 -0.150 0.000 0.918 643 S HN 0.089 nan 8.310 nan 0.000 0.497 644 P HA 0.020 nan 4.420 nan 0.000 0.217 644 P C 0.414 177.528 177.300 -0.310 0.000 1.151 644 P CA 0.754 63.493 63.100 -0.601 0.000 0.828 644 P CB -0.269 30.997 31.700 -0.724 0.000 0.788 645 C N -3.451 115.696 119.300 -0.255 0.000 3.295 645 C HA 0.908 5.370 4.460 0.003 0.000 0.341 645 C C -1.297 173.570 174.990 -0.205 0.000 1.418 645 C CA -0.756 58.082 59.018 -0.300 0.000 1.240 645 C CB 1.338 28.836 27.740 -0.403 0.000 1.562 645 C HN 0.412 nan 8.230 nan 0.000 0.457 646 A N 0.305 123.005 122.820 -0.199 0.000 2.601 646 A HA 0.796 5.118 4.320 0.003 0.000 0.291 646 A C -1.935 175.751 177.584 0.170 0.000 1.075 646 A CA -0.561 51.444 52.037 -0.052 0.000 0.671 646 A CB 0.886 19.749 19.000 -0.228 0.000 1.277 646 A HN 1.176 nan 8.150 nan 0.000 0.417 647 L N 1.544 122.972 121.223 0.340 0.000 2.280 647 L HA 0.527 4.868 4.340 0.003 0.000 0.287 647 L C -0.900 176.261 176.870 0.485 0.000 1.023 647 L CA -0.849 54.236 54.840 0.409 0.000 0.819 647 L CB 1.461 43.707 42.059 0.312 0.000 1.212 647 L HN 0.466 nan 8.230 nan 0.000 0.420 648 V N 3.040 123.143 119.914 0.316 0.000 2.398 648 V HA 0.521 4.643 4.120 0.003 0.000 0.286 648 V C 0.594 176.761 176.094 0.122 0.000 1.026 648 V CA -0.581 61.837 62.300 0.197 0.000 0.868 648 V CB 1.607 33.511 31.823 0.135 0.000 0.982 648 V HN 0.868 nan 8.190 nan 0.000 0.443 649 A N 4.063 126.940 122.820 0.094 0.000 2.304 649 A HA 0.651 4.973 4.320 0.003 0.000 0.271 649 A C 0.743 178.328 177.584 0.002 0.000 1.091 649 A CA -0.029 52.060 52.037 0.088 0.000 0.812 649 A CB 0.451 19.544 19.000 0.155 0.000 1.056 649 A HN 1.120 nan 8.150 nan 0.000 0.489 650 S N 0.346 116.038 115.700 -0.014 0.000 2.589 650 S HA 0.057 4.529 4.470 0.003 0.000 0.265 650 S C 0.991 175.490 174.600 -0.169 0.000 1.342 650 S CA 0.482 58.628 58.200 -0.090 0.000 1.005 650 S CB 0.667 63.818 63.200 -0.082 0.000 0.909 650 S HN 0.820 nan 8.310 nan 0.000 0.555 651 Q N 0.485 120.091 119.800 -0.323 0.000 2.152 651 Q HA -0.190 4.152 4.340 0.003 0.000 0.206 651 Q C 0.694 176.428 176.000 -0.442 0.000 0.985 651 Q CA 1.922 57.446 55.803 -0.464 0.000 0.863 651 Q CB -0.236 28.085 28.738 -0.695 0.000 0.904 651 Q HN 0.969 nan 8.270 nan 0.000 0.422 652 Y N -1.458 118.784 120.300 -0.097 0.000 2.467 652 Y HA 0.362 4.913 4.550 0.003 0.000 0.250 652 Y C 1.046 176.780 175.900 -0.276 0.000 1.155 652 Y CA -0.558 57.446 58.100 -0.159 0.000 1.249 652 Y CB 0.300 38.641 38.460 -0.199 0.000 1.146 652 Y HN 0.033 nan 8.280 nan 0.000 0.524 653 G N -0.385 108.356 108.800 -0.098 0.000 2.563 653 G HA2 0.171 4.133 3.960 0.003 0.000 0.283 653 G HA3 0.171 4.133 3.960 0.003 0.000 0.283 653 G C -1.207 173.858 174.900 0.274 0.000 1.309 653 G CA -0.490 44.583 45.100 -0.046 0.000 1.022 653 G HN 0.123 nan 8.290 nan 0.000 0.501 654 W N 0.571 121.976 121.300 0.176 0.000 2.365 654 W HA 0.523 5.184 4.660 0.003 0.000 0.316 654 W C 0.963 177.580 176.519 0.164 0.000 1.164 654 W CA -1.348 56.105 57.345 0.181 0.000 1.204 654 W CB 0.997 30.599 29.460 0.237 0.000 1.213 654 W HN 0.636 nan 8.180 nan 0.000 0.539 655 S N 0.868 116.715 115.700 0.245 0.000 2.652 655 S HA 0.512 4.983 4.470 0.003 0.000 0.267 655 S C 1.308 175.842 174.600 -0.110 0.000 1.201 655 S CA -0.050 58.188 58.200 0.063 0.000 0.996 655 S CB 0.845 63.992 63.200 -0.089 0.000 1.054 655 S HN 0.594 nan 8.310 nan 0.000 0.561 656 G N 0.462 108.900 108.800 -0.604 0.000 2.402 656 G HA2 -0.228 3.733 3.960 0.003 0.000 0.216 656 G HA3 -0.228 3.733 3.960 0.003 0.000 0.216 656 G C 1.322 176.029 174.900 -0.322 0.000 1.162 656 G CA 0.895 45.479 45.100 -0.859 0.000 0.777 656 G HN 0.747 nan 8.290 nan 0.000 0.539 657 N N -0.540 118.027 118.700 -0.222 0.000 2.216 657 N HA -0.015 4.727 4.740 0.003 0.000 0.183 657 N C 2.201 177.620 175.510 -0.152 0.000 1.017 657 N CA 0.785 53.753 53.050 -0.137 0.000 0.861 657 N CB -0.110 38.326 38.487 -0.086 0.000 0.986 657 N HN 0.078 nan 8.380 nan 0.000 0.428 658 M N 0.522 120.004 119.600 -0.197 0.000 2.156 658 M HA -0.075 4.407 4.480 0.003 0.000 0.264 658 M C 1.999 178.065 176.300 -0.391 0.000 1.067 658 M CA 1.159 56.245 55.300 -0.358 0.000 1.131 658 M CB -0.868 31.437 32.600 -0.491 0.000 1.368 658 M HN 0.345 nan 8.290 nan 0.000 0.416 659 E N 0.151 120.272 120.200 -0.132 0.000 2.058 659 E HA -0.257 4.095 4.350 0.003 0.000 0.194 659 E C 2.211 178.801 176.600 -0.017 0.000 0.997 659 E CA 1.353 57.788 56.400 0.058 0.000 0.801 659 E CB -0.033 29.819 29.700 0.254 0.000 0.746 659 E HN 0.365 nan 8.360 nan 0.000 0.450 660 R N 0.313 120.784 120.500 -0.049 0.000 2.070 660 R HA -0.129 4.213 4.340 0.003 0.000 0.233 660 R C 2.573 178.846 176.300 -0.044 0.000 1.137 660 R CA 1.629 57.707 56.100 -0.037 0.000 0.945 660 R CB -0.335 29.936 30.300 -0.048 0.000 0.845 660 R HN 0.257 nan 8.270 nan 0.000 0.430 661 I N 0.694 121.219 120.570 -0.075 0.000 2.194 661 I HA -0.349 3.823 4.170 0.003 0.000 0.246 661 I C 2.389 178.473 176.117 -0.054 0.000 1.093 661 I CA 1.204 62.474 61.300 -0.051 0.000 1.355 661 I CB -0.190 37.784 38.000 -0.044 0.000 1.046 661 I HN 0.294 nan 8.210 nan 0.000 0.413 662 M N 0.022 119.534 119.600 -0.146 0.000 2.132 662 M HA -0.141 4.341 4.480 0.003 0.000 0.263 662 M C 2.201 178.513 176.300 0.020 0.000 1.065 662 M CA 1.569 56.798 55.300 -0.119 0.000 1.122 662 M CB -0.996 31.383 32.600 -0.368 0.000 1.365 662 M HN 0.114 nan 8.290 nan 0.000 0.411 663 K N 0.298 120.720 120.400 0.037 0.000 2.147 663 K HA 0.010 4.332 4.320 0.003 0.000 0.205 663 K C 2.045 178.699 176.600 0.089 0.000 1.049 663 K CA 1.396 57.730 56.287 0.078 0.000 0.936 663 K CB -0.591 31.945 32.500 0.060 0.000 0.722 663 K HN 0.326 nan 8.250 nan 0.000 0.446 664 A N 1.296 124.155 122.820 0.065 0.000 1.897 664 A HA -0.189 4.133 4.320 0.003 0.000 0.215 664 A C 2.225 179.879 177.584 0.117 0.000 1.181 664 A CA 1.503 53.597 52.037 0.095 0.000 0.620 664 A CB -0.416 18.616 19.000 0.054 0.000 0.821 664 A HN 0.419 nan 8.150 nan 0.000 0.443 665 Q N -0.446 119.398 119.800 0.074 0.000 2.119 665 Q HA -0.054 4.287 4.340 0.003 0.000 0.201 665 Q C 1.946 177.991 176.000 0.075 0.000 0.972 665 Q CA 1.375 57.212 55.803 0.058 0.000 0.847 665 Q CB -0.295 28.465 28.738 0.037 0.000 0.903 665 Q HN 0.560 nan 8.270 nan 0.000 0.433 666 A N -0.543 122.340 122.820 0.104 0.000 2.167 666 A HA -0.103 4.219 4.320 0.003 0.000 0.214 666 A C 1.520 179.193 177.584 0.148 0.000 1.151 666 A CA 0.634 52.739 52.037 0.114 0.000 0.735 666 A CB -0.405 18.672 19.000 0.128 0.000 0.802 666 A HN 0.653 nan 8.150 nan 0.000 0.467 667 Y N -0.612 119.703 120.300 0.025 0.000 2.353 667 Y HA 0.146 4.697 4.550 0.002 0.000 0.294 667 Y C 2.719 178.627 175.900 0.014 0.000 1.135 667 Y CA 1.842 59.954 58.100 0.020 0.000 1.176 667 Y CB -0.529 37.943 38.460 0.019 0.000 1.124 667 Y HN 0.349 nan 8.280 nan 0.000 0.537 668 Q N -0.521 119.260 119.800 -0.031 0.000 2.297 668 Q HA 0.146 4.488 4.340 0.003 0.000 0.204 668 Q C 1.694 177.637 176.000 -0.095 0.000 0.962 668 Q CA 2.260 57.995 55.803 -0.112 0.000 0.879 668 Q CB -1.245 27.489 28.738 -0.007 0.000 0.947 668 Q HN 0.729 nan 8.270 nan 0.000 0.462 669 T N -2.292 112.234 114.554 -0.047 0.000 3.340 669 T HA 0.482 4.833 4.350 0.003 0.000 0.272 669 T C 1.447 176.138 174.700 -0.015 0.000 0.965 669 T CA 0.788 62.868 62.100 -0.033 0.000 1.040 669 T CB -0.346 68.513 68.868 -0.014 0.000 1.183 669 T HN 0.794 nan 8.240 nan 0.000 0.478 670 G N 0.693 109.501 108.800 0.013 0.000 2.750 670 G HA2 0.454 4.416 3.960 0.003 0.000 0.250 670 G HA3 0.454 4.416 3.960 0.003 0.000 0.250 670 G C 0.415 175.330 174.900 0.026 0.000 1.230 670 G CA 0.581 45.699 45.100 0.031 0.000 0.883 670 G HN 0.901 nan 8.290 nan 0.000 0.573 671 K N -0.752 119.667 120.400 0.033 0.000 3.045 671 K HA 0.606 4.928 4.320 0.003 0.000 0.214 671 K C 0.434 177.058 176.600 0.042 0.000 1.213 671 K CA 0.961 57.265 56.287 0.029 0.000 1.111 671 K CB -1.070 31.440 32.500 0.018 0.000 1.454 671 K HN 2.162 nan 8.250 nan 0.000 0.498 672 D N -1.424 119.013 120.400 0.062 0.000 3.357 672 D HA 0.083 4.725 4.640 0.003 0.000 0.238 672 D C 0.242 176.578 176.300 0.060 0.000 1.126 672 D CA 0.773 54.815 54.000 0.070 0.000 0.984 672 D CB -2.427 38.410 40.800 0.062 0.000 0.925 672 D HN 1.891 nan 8.370 nan 0.000 0.414 673 I N -0.638 119.977 120.570 0.074 0.000 2.212 673 I HA 0.818 4.990 4.170 0.003 0.000 0.285 673 I C 2.017 178.172 176.117 0.062 0.000 1.116 673 I CA 1.164 62.503 61.300 0.064 0.000 1.644 673 I CB -0.441 37.614 38.000 0.093 0.000 1.485 673 I HN 1.348 nan 8.210 nan 0.000 0.728 674 S N 1.880 117.605 115.700 0.043 0.000 2.356 674 S HA 0.275 4.747 4.470 0.003 0.000 0.219 674 S C 1.789 176.393 174.600 0.006 0.000 1.036 674 S CA 1.415 59.637 58.200 0.036 0.000 0.965 674 S CB -0.337 62.883 63.200 0.033 0.000 0.864 674 S HN 1.401 nan 8.310 nan 0.000 0.471 675 T N 1.568 116.118 114.554 -0.008 0.000 3.783 675 T HA 0.596 4.948 4.350 0.003 0.000 0.262 675 T C 0.808 175.473 174.700 -0.058 0.000 1.381 675 T CA 0.444 62.527 62.100 -0.029 0.000 1.155 675 T CB -1.529 67.328 68.868 -0.020 0.000 1.256 675 T HN 0.698 nan 8.240 nan 0.000 0.807 676 N N -0.573 118.069 118.700 -0.097 0.000 2.024 676 N HA 0.530 5.272 4.740 0.003 0.000 0.207 676 N C 1.445 176.826 175.510 -0.215 0.000 1.076 676 N CA 1.773 54.719 53.050 -0.174 0.000 1.022 676 N CB -0.718 37.608 38.487 -0.269 0.000 1.266 676 N HN 0.963 nan 8.380 nan 0.000 0.508 677 Y N -1.797 118.291 120.300 -0.354 0.000 3.341 677 Y HA 0.374 4.925 4.550 0.003 0.000 0.179 677 Y C 0.669 176.417 175.900 -0.252 0.000 0.929 677 Y CA 0.516 58.447 58.100 -0.281 0.000 1.758 677 Y CB 0.029 38.296 38.460 -0.321 0.000 1.446 677 Y HN 0.763 nan 8.280 nan 0.000 0.337 678 Y N 0.552 120.588 120.300 -0.440 0.000 2.783 678 Y HA 0.791 5.343 4.550 0.003 0.000 0.382 678 Y C 0.632 176.105 175.900 -0.712 0.000 1.076 678 Y CA -0.894 56.916 58.100 -0.483 0.000 1.530 678 Y CB 0.235 38.458 38.460 -0.396 0.000 1.546 678 Y HN 0.446 nan 8.280 nan 0.000 0.537 679 A N 0.553 123.133 122.820 -0.399 0.000 1.853 679 A HA 0.120 4.442 4.320 0.003 0.000 0.204 679 A C 1.361 178.960 177.584 0.025 0.000 1.724 679 A CA 0.494 52.448 52.037 -0.138 0.000 1.105 679 A CB -0.419 18.476 19.000 -0.174 0.000 1.101 679 A HN 0.374 nan 8.150 nan 0.000 0.495 680 S N 1.135 116.813 115.700 -0.037 0.000 2.582 680 S HA 0.320 4.792 4.470 0.003 0.000 0.249 680 S C 0.254 174.846 174.600 -0.012 0.000 1.072 680 S CA -0.284 57.912 58.200 -0.006 0.000 1.115 680 S CB -0.759 62.431 63.200 -0.016 0.000 0.790 680 S HN 0.661 nan 8.310 nan 0.000 0.459 681 Q N 0.680 120.477 119.800 -0.004 0.000 2.257 681 Q HA 0.536 4.877 4.340 0.003 0.000 0.262 681 Q C -0.967 175.028 176.000 -0.009 0.000 0.997 681 Q CA -1.089 54.712 55.803 -0.003 0.000 0.873 681 Q CB 1.270 30.015 28.738 0.012 0.000 1.312 681 Q HN 0.143 nan 8.270 nan 0.000 0.450 682 K N 1.413 121.806 120.400 -0.012 0.000 2.258 682 K HA 0.231 4.553 4.320 0.003 0.000 0.264 682 K C -0.647 175.951 176.600 -0.005 0.000 1.007 682 K CA -0.359 55.919 56.287 -0.015 0.000 0.941 682 K CB 0.523 33.008 32.500 -0.025 0.000 0.966 682 K HN 0.360 nan 8.250 nan 0.000 0.480 683 K N 0.300 120.705 120.400 0.008 0.000 2.280 683 K HA 0.303 4.625 4.320 0.003 0.000 0.234 683 K C -0.702 175.955 176.600 0.096 0.000 1.028 683 K CA -0.495 55.816 56.287 0.041 0.000 0.882 683 K CB 1.444 33.951 32.500 0.013 0.000 1.194 683 K HN 0.382 nan 8.250 nan 0.000 0.458 684 T N 1.582 116.206 114.554 0.116 0.000 2.729 684 T HA 0.243 4.594 4.350 0.003 0.000 0.296 684 T C -0.867 173.970 174.700 0.227 0.000 0.928 684 T CA -0.215 61.965 62.100 0.134 0.000 1.045 684 T CB -0.190 68.728 68.868 0.084 0.000 0.902 684 T HN 0.242 nan 8.240 nan 0.000 0.500 685 F N 4.277 124.269 119.950 0.071 0.000 2.404 685 F HA 0.293 4.822 4.527 0.003 0.000 0.359 685 F C 0.433 176.276 175.800 0.072 0.000 1.134 685 F CA -1.201 56.860 58.000 0.100 0.000 1.160 685 F CB 0.201 39.256 39.000 0.093 0.000 1.186 685 F HN 0.501 nan 8.300 nan 0.000 0.526 686 E N 7.605 127.648 120.200 -0.263 0.000 2.175 686 E HA 0.382 4.734 4.350 0.003 0.000 0.278 686 E C -0.445 175.868 176.600 -0.478 0.000 0.969 686 E CA -0.716 55.519 56.400 -0.274 0.000 0.796 686 E CB 2.007 31.645 29.700 -0.103 0.000 1.104 686 E HN 0.666 nan 8.360 nan 0.000 0.395 687 I N -0.058 120.277 120.570 -0.391 0.000 2.562 687 I HA 0.479 4.651 4.170 0.003 0.000 0.301 687 I C -0.339 175.607 176.117 -0.284 0.000 1.003 687 I CA -1.113 59.966 61.300 -0.369 0.000 1.127 687 I CB 1.657 39.481 38.000 -0.294 0.000 1.304 687 I HN 0.197 nan 8.210 nan 0.000 0.446 688 N N 6.294 124.847 118.700 -0.245 0.000 2.420 688 N HA 0.352 5.094 4.740 0.003 0.000 0.249 688 N C -1.744 173.615 175.510 -0.251 0.000 1.033 688 N CA -2.619 50.311 53.050 -0.200 0.000 0.944 688 N CB 1.156 39.578 38.487 -0.108 0.000 1.113 688 N HN 0.465 nan 8.380 nan 0.000 0.502 689 P HA -0.029 nan 4.420 nan 0.000 0.229 689 P C 0.297 177.476 177.300 -0.201 0.000 1.160 689 P CA 0.892 63.578 63.100 -0.689 0.000 0.777 689 P CB 0.483 31.724 31.700 -0.764 0.000 0.814 690 R N -1.783 118.662 120.500 -0.091 0.000 2.312 690 R HA 0.090 4.432 4.340 0.003 0.000 0.205 690 R C 1.250 177.564 176.300 0.023 0.000 0.904 690 R CA -0.200 55.895 56.100 -0.008 0.000 1.052 690 R CB -0.374 29.909 30.300 -0.028 0.000 1.014 690 R HN 0.314 nan 8.270 nan 0.000 0.503 691 H N 2.450 121.492 119.070 -0.046 0.000 2.767 691 H HA 0.078 4.636 4.556 0.003 0.000 0.316 691 H C -1.795 173.543 175.328 0.017 0.000 1.059 691 H CA -1.852 54.184 56.048 -0.021 0.000 1.461 691 H CB 1.691 31.433 29.762 -0.034 0.000 1.475 691 H HN -0.190 nan 8.280 nan 0.000 0.531 692 P HA -0.226 nan 4.420 nan 0.000 0.216 692 P C 1.664 178.993 177.300 0.049 0.000 1.154 692 P CA 0.832 63.863 63.100 -0.114 0.000 0.865 692 P CB 0.255 31.825 31.700 -0.218 0.000 0.789 693 L N -1.624 119.720 121.223 0.201 0.000 2.109 693 L HA -0.068 4.274 4.340 0.003 0.000 0.207 693 L C 2.070 179.077 176.870 0.227 0.000 1.086 693 L CA 1.675 56.666 54.840 0.251 0.000 0.760 693 L CB -1.138 41.122 42.059 0.335 0.000 0.910 693 L HN -0.169 nan 8.230 nan 0.000 0.437 694 I N -0.568 120.165 120.570 0.273 0.000 2.353 694 I HA -0.217 3.955 4.170 0.003 0.000 0.248 694 I C 2.344 178.634 176.117 0.288 0.000 1.119 694 I CA 1.171 62.605 61.300 0.224 0.000 1.417 694 I CB -0.419 37.661 38.000 0.133 0.000 1.078 694 I HN 0.174 nan 8.210 nan 0.000 0.421 695 K N 0.325 120.881 120.400 0.261 0.000 2.026 695 K HA -0.191 4.131 4.320 0.003 0.000 0.208 695 K C 1.688 178.350 176.600 0.103 0.000 1.048 695 K CA 1.696 58.123 56.287 0.234 0.000 0.929 695 K CB -0.244 32.352 32.500 0.160 0.000 0.713 695 K HN 0.264 nan 8.250 nan 0.000 0.439 696 D N 0.501 120.949 120.400 0.080 0.000 2.144 696 D HA -0.160 4.482 4.640 0.003 0.000 0.199 696 D C 1.764 178.069 176.300 0.009 0.000 0.984 696 D CA 1.066 55.084 54.000 0.031 0.000 0.834 696 D CB -0.046 40.776 40.800 0.037 0.000 0.955 696 D HN 0.169 nan 8.370 nan 0.000 0.465 697 M N -0.013 119.616 119.600 0.049 0.000 2.229 697 M HA -0.098 4.384 4.480 0.003 0.000 0.264 697 M C 1.881 178.139 176.300 -0.069 0.000 1.063 697 M CA 0.701 56.006 55.300 0.007 0.000 1.114 697 M CB 0.170 32.834 32.600 0.106 0.000 1.387 697 M HN 0.004 nan 8.290 nan 0.000 0.420 698 L N 0.111 121.329 121.223 -0.009 0.000 2.056 698 L HA -0.143 4.199 4.340 0.003 0.000 0.207 698 L C 2.368 179.136 176.870 -0.170 0.000 1.078 698 L CA 1.782 56.560 54.840 -0.104 0.000 0.749 698 L CB -0.664 41.255 42.059 -0.233 0.000 0.901 698 L HN 0.232 nan 8.230 nan 0.000 0.433 699 R N -0.510 119.910 120.500 -0.133 0.000 2.070 699 R HA -0.186 4.156 4.340 0.003 0.000 0.232 699 R C 2.547 178.765 176.300 -0.137 0.000 1.138 699 R CA 1.843 57.868 56.100 -0.125 0.000 0.936 699 R CB -0.323 29.926 30.300 -0.085 0.000 0.839 699 R HN 0.277 nan 8.270 nan 0.000 0.429 700 R N -0.027 120.391 120.500 -0.137 0.000 2.285 700 R HA -0.043 4.299 4.340 0.003 0.000 0.213 700 R C 1.857 178.015 176.300 -0.236 0.000 1.068 700 R CA 0.611 56.621 56.100 -0.149 0.000 1.004 700 R CB 0.185 30.419 30.300 -0.110 0.000 0.873 700 R HN 0.158 nan 8.270 nan 0.000 0.467 701 V N 0.441 120.148 119.914 -0.344 0.000 2.446 701 V HA -0.145 3.977 4.120 0.003 0.000 0.244 701 V C 1.867 177.767 176.094 -0.323 0.000 1.039 701 V CA 1.523 63.505 62.300 -0.529 0.000 1.045 701 V CB -0.144 31.156 31.823 -0.872 0.000 0.681 701 V HN 0.290 nan 8.190 nan 0.000 0.459 702 K N -0.049 120.215 120.400 -0.225 0.000 2.147 702 K HA -0.174 4.148 4.320 0.003 0.000 0.205 702 K C 2.023 178.556 176.600 -0.111 0.000 1.049 702 K CA 1.492 57.692 56.287 -0.145 0.000 0.936 702 K CB -0.086 32.338 32.500 -0.126 0.000 0.722 702 K HN 0.587 nan 8.250 nan 0.000 0.446 703 E N 0.606 120.737 120.200 -0.115 0.000 2.005 703 E HA -0.113 4.239 4.350 0.003 0.000 0.191 703 E C 0.295 176.850 176.600 -0.075 0.000 0.987 703 E CA 0.822 57.173 56.400 -0.083 0.000 0.814 703 E CB 0.098 29.751 29.700 -0.078 0.000 0.772 703 E HN 0.069 nan 8.360 nan 0.000 0.453 704 D N -0.535 119.810 120.400 -0.092 0.000 2.471 704 D HA 0.053 4.695 4.640 0.003 0.000 0.245 704 D C -0.115 176.127 176.300 -0.097 0.000 1.116 704 D CA -0.112 53.848 54.000 -0.066 0.000 0.853 704 D CB 1.428 42.203 40.800 -0.042 0.000 1.123 704 D HN -0.005 nan 8.370 nan 0.000 0.540 705 E N 2.037 122.204 120.200 -0.054 0.000 2.158 705 E HA -0.108 4.244 4.350 0.003 0.000 0.191 705 E C 0.062 176.750 176.600 0.148 0.000 0.982 705 E CA 0.637 57.025 56.400 -0.020 0.000 0.823 705 E CB 0.375 30.121 29.700 0.077 0.000 0.766 705 E HN 0.371 nan 8.360 nan 0.000 0.468 706 D N 1.219 121.683 120.400 0.107 0.000 2.325 706 D HA -0.020 4.622 4.640 0.003 0.000 0.234 706 D C -0.562 175.799 176.300 0.101 0.000 1.122 706 D CA 0.193 54.269 54.000 0.127 0.000 0.850 706 D CB -0.173 40.675 40.800 0.081 0.000 0.921 706 D HN 0.087 nan 8.370 nan 0.000 0.513 707 D N 1.219 121.666 120.400 0.078 0.000 2.342 707 D HA -0.037 4.604 4.640 0.003 0.000 0.260 707 D C 1.475 177.840 176.300 0.107 0.000 1.278 707 D CA -0.034 53.999 54.000 0.054 0.000 0.910 707 D CB 0.741 41.539 40.800 -0.003 0.000 1.079 707 D HN 0.134 nan 8.370 nan 0.000 0.496 708 K N 1.546 122.000 120.400 0.091 0.000 2.148 708 K HA -0.119 4.203 4.320 0.003 0.000 0.204 708 K C 1.391 178.051 176.600 0.100 0.000 1.050 708 K CA 0.929 57.276 56.287 0.101 0.000 0.942 708 K CB -0.249 32.290 32.500 0.066 0.000 0.724 708 K HN 0.207 nan 8.250 nan 0.000 0.446 709 T N 1.311 115.909 114.554 0.074 0.000 2.759 709 T HA -0.083 4.268 4.350 0.003 0.000 0.269 709 T C 1.945 176.701 174.700 0.093 0.000 1.042 709 T CA 1.498 63.637 62.100 0.066 0.000 1.140 709 T CB -0.165 68.727 68.868 0.040 0.000 0.864 709 T HN 0.090 nan 8.240 nan 0.000 0.455 710 V N 0.725 120.705 119.914 0.110 0.000 2.488 710 V HA -0.062 4.060 4.120 0.003 0.000 0.246 710 V C 2.624 178.929 176.094 0.353 0.000 1.046 710 V CA 1.530 63.919 62.300 0.149 0.000 1.053 710 V CB -0.650 31.166 31.823 -0.011 0.000 0.679 710 V HN 0.448 nan 8.190 nan 0.000 0.458 711 S N 0.050 115.985 115.700 0.392 0.000 2.383 711 S HA -0.210 4.262 4.470 0.003 0.000 0.227 711 S C 1.721 176.421 174.600 0.166 0.000 1.026 711 S CA 1.660 60.073 58.200 0.355 0.000 0.981 711 S CB -0.387 62.965 63.200 0.254 0.000 0.818 711 S HN 0.617 nan 8.310 nan 0.000 0.472 712 D N 1.069 121.549 120.400 0.133 0.000 2.219 712 D HA -0.022 4.620 4.640 0.003 0.000 0.205 712 D C 1.798 178.158 176.300 0.101 0.000 0.970 712 D CA 0.546 54.598 54.000 0.087 0.000 0.851 712 D CB -0.294 40.545 40.800 0.065 0.000 0.943 712 D HN 0.389 nan 8.370 nan 0.000 0.488 713 L N 0.083 121.386 121.223 0.134 0.000 2.240 713 L HA 0.026 4.367 4.340 0.003 0.000 0.211 713 L C 2.093 179.068 176.870 0.174 0.000 1.106 713 L CA 0.710 55.633 54.840 0.138 0.000 0.793 713 L CB -0.011 42.129 42.059 0.135 0.000 0.927 713 L HN -0.075 nan 8.230 nan 0.000 0.446 714 A N -0.764 122.184 122.820 0.213 0.000 1.898 714 A HA -0.120 4.202 4.320 0.003 0.000 0.216 714 A C 2.150 179.806 177.584 0.120 0.000 1.181 714 A CA 1.666 53.825 52.037 0.203 0.000 0.620 714 A CB -0.809 18.304 19.000 0.189 0.000 0.819 714 A HN 0.260 nan 8.150 nan 0.000 0.442 715 V N -0.191 119.772 119.914 0.082 0.000 2.295 715 V HA -0.241 3.881 4.120 0.003 0.000 0.246 715 V C 2.562 178.769 176.094 0.189 0.000 1.049 715 V CA 2.082 64.445 62.300 0.106 0.000 1.024 715 V CB -0.913 30.950 31.823 0.068 0.000 0.648 715 V HN 0.366 nan 8.190 nan 0.000 0.447 716 V N -0.399 119.609 119.914 0.156 0.000 2.343 716 V HA -0.219 3.903 4.120 0.003 0.000 0.247 716 V C 2.348 178.559 176.094 0.194 0.000 1.051 716 V CA 1.928 64.330 62.300 0.170 0.000 1.036 716 V CB -0.595 31.282 31.823 0.091 0.000 0.654 716 V HN 0.489 nan 8.190 nan 0.000 0.451 717 L N -0.364 120.969 121.223 0.184 0.000 2.093 717 L HA -0.119 4.222 4.340 0.003 0.000 0.208 717 L C 2.152 179.160 176.870 0.231 0.000 1.085 717 L CA 1.925 56.884 54.840 0.199 0.000 0.755 717 L CB -0.796 41.401 42.059 0.230 0.000 0.904 717 L HN 0.369 nan 8.230 nan 0.000 0.435 718 F N 0.558 120.526 119.950 0.030 0.000 2.102 718 F HA -0.171 4.358 4.527 0.003 0.000 0.298 718 F C 2.275 178.058 175.800 -0.029 0.000 1.105 718 F CA 1.932 59.858 58.000 -0.123 0.000 1.239 718 F CB -0.326 38.437 39.000 -0.396 0.000 0.991 718 F HN 0.212 nan 8.300 nan 0.000 0.474 719 E N -0.549 119.546 120.200 -0.175 0.000 2.106 719 E HA -0.150 4.201 4.350 0.003 0.000 0.192 719 E C 2.075 178.521 176.600 -0.257 0.000 0.984 719 E CA 1.655 57.882 56.400 -0.289 0.000 0.806 719 E CB -0.278 29.440 29.700 0.030 0.000 0.750 719 E HN 0.395 nan 8.360 nan 0.000 0.458 720 T N 0.829 115.373 114.554 -0.017 0.000 2.821 720 T HA -0.086 4.266 4.350 0.003 0.000 0.267 720 T C 2.001 176.664 174.700 -0.063 0.000 1.046 720 T CA 1.006 63.105 62.100 -0.003 0.000 1.139 720 T CB -0.124 68.808 68.868 0.107 0.000 0.871 720 T HN 0.217 nan 8.240 nan 0.000 0.454 721 A N 1.486 124.279 122.820 -0.044 0.000 1.933 721 A HA -0.126 4.195 4.320 0.003 0.000 0.218 721 A C 2.512 180.059 177.584 -0.061 0.000 1.175 721 A CA 1.981 54.013 52.037 -0.007 0.000 0.628 721 A CB -1.278 17.830 19.000 0.180 0.000 0.814 721 A HN 0.463 nan 8.150 nan 0.000 0.444 722 T N 0.570 114.983 114.554 -0.235 0.000 2.607 722 T HA -0.181 4.171 4.350 0.003 0.000 0.267 722 T C 1.821 176.504 174.700 -0.029 0.000 1.049 722 T CA 1.718 63.705 62.100 -0.189 0.000 1.162 722 T CB -0.449 68.176 68.868 -0.404 0.000 0.863 722 T HN 0.370 nan 8.240 nan 0.000 0.424 723 L N 0.288 121.440 121.223 -0.119 0.000 2.046 723 L HA -0.091 4.250 4.340 0.003 0.000 0.208 723 L C 2.993 179.838 176.870 -0.041 0.000 1.077 723 L CA 1.202 55.992 54.840 -0.084 0.000 0.747 723 L CB -0.367 41.613 42.059 -0.132 0.000 0.896 723 L HN 0.060 nan 8.230 nan 0.000 0.432 724 R N -0.501 119.969 120.500 -0.049 0.000 2.120 724 R HA -0.072 4.270 4.340 0.003 0.000 0.234 724 R C 2.241 178.497 176.300 -0.074 0.000 1.123 724 R CA 1.279 57.338 56.100 -0.068 0.000 0.975 724 R CB -0.691 29.555 30.300 -0.091 0.000 0.866 724 R HN 0.328 nan 8.270 nan 0.000 0.446 725 S N -1.069 114.643 115.700 0.018 0.000 2.527 725 S HA 0.116 4.588 4.470 0.003 0.000 0.222 725 S C 1.189 175.895 174.600 0.177 0.000 0.985 725 S CA 0.772 59.089 58.200 0.196 0.000 0.921 725 S CB 0.633 64.119 63.200 0.477 0.000 0.772 725 S HN 0.614 nan 8.310 nan 0.000 0.529 726 G N 0.295 109.107 108.800 0.020 0.000 2.138 726 G HA2 -0.210 3.752 3.960 0.003 0.000 0.193 726 G HA3 -0.210 3.752 3.960 0.003 0.000 0.193 726 G C -0.311 174.443 174.900 -0.244 0.000 0.998 726 G CA -0.517 44.511 45.100 -0.119 0.000 0.668 726 G HN 0.447 nan 8.290 nan 0.000 0.516 727 Y N -0.260 120.050 120.300 0.017 0.000 2.420 727 Y HA 0.699 5.250 4.550 0.002 0.000 0.334 727 Y C 1.166 177.038 175.900 -0.046 0.000 1.094 727 Y CA -1.052 57.047 58.100 -0.001 0.000 1.126 727 Y CB 1.102 39.564 38.460 0.003 0.000 1.217 727 Y HN 0.122 nan 8.280 nan 0.000 0.462 728 L N 3.007 124.311 121.223 0.134 0.000 2.467 728 L HA 0.093 4.435 4.340 0.003 0.000 0.270 728 L C -0.447 176.423 176.870 0.001 0.000 1.205 728 L CA -0.315 54.547 54.840 0.037 0.000 0.828 728 L CB 0.217 42.297 42.059 0.036 0.000 1.101 728 L HN 0.405 nan 8.230 nan 0.000 0.479 729 L N 5.096 126.280 121.223 -0.065 0.000 2.326 729 L HA 0.325 4.666 4.340 0.003 0.000 0.278 729 L C -1.145 175.692 176.870 -0.055 0.000 1.092 729 L CA -1.129 53.641 54.840 -0.117 0.000 0.810 729 L CB 0.696 42.626 42.059 -0.216 0.000 1.153 729 L HN 0.412 nan 8.230 nan 0.000 0.439 730 P HA 0.018 nan 4.420 nan 0.000 0.229 730 P C -0.586 176.718 177.300 0.006 0.000 1.160 730 P CA 0.569 63.667 63.100 -0.003 0.000 0.777 730 P CB 0.437 32.142 31.700 0.009 0.000 0.814 731 D N -1.275 119.130 120.400 0.009 0.000 2.296 731 D HA 0.058 4.700 4.640 0.003 0.000 0.224 731 D C 0.451 176.788 176.300 0.062 0.000 1.324 731 D CA -0.035 53.984 54.000 0.032 0.000 0.940 731 D CB 0.413 41.236 40.800 0.039 0.000 1.492 731 D HN -0.306 nan 8.370 nan 0.000 0.531 732 T N 1.768 116.356 114.554 0.057 0.000 2.951 732 T HA -0.127 4.225 4.350 0.003 0.000 0.268 732 T C 1.691 176.465 174.700 0.123 0.000 1.073 732 T CA 1.132 63.295 62.100 0.107 0.000 1.134 732 T CB 0.286 69.196 68.868 0.070 0.000 0.884 732 T HN 0.266 nan 8.240 nan 0.000 0.479 733 K N 2.347 122.792 120.400 0.074 0.000 1.991 733 K HA -0.003 4.319 4.320 0.003 0.000 0.212 733 K C 2.359 178.996 176.600 0.061 0.000 1.049 733 K CA 1.709 58.029 56.287 0.055 0.000 0.932 733 K CB -0.884 31.638 32.500 0.037 0.000 0.717 733 K HN 0.215 nan 8.250 nan 0.000 0.441 734 A N -0.242 122.621 122.820 0.072 0.000 1.877 734 A HA -0.170 4.152 4.320 0.003 0.000 0.216 734 A C 2.254 179.896 177.584 0.096 0.000 1.186 734 A CA 1.760 53.838 52.037 0.069 0.000 0.620 734 A CB -1.233 17.808 19.000 0.068 0.000 0.822 734 A HN 0.585 nan 8.150 nan 0.000 0.443 735 Y N 1.020 121.324 120.300 0.006 0.000 2.102 735 Y HA -0.217 4.334 4.550 0.002 0.000 0.280 735 Y C 2.444 178.348 175.900 0.006 0.000 1.178 735 Y CA 1.755 59.858 58.100 0.005 0.000 1.146 735 Y CB -0.916 37.542 38.460 -0.003 0.000 0.968 735 Y HN 0.212 nan 8.280 nan 0.000 0.504 736 G N -0.443 108.326 108.800 -0.052 0.000 2.446 736 G HA2 -0.292 3.670 3.960 0.003 0.000 0.217 736 G HA3 -0.292 3.670 3.960 0.003 0.000 0.217 736 G C 1.226 176.050 174.900 -0.127 0.000 1.168 736 G CA 1.178 46.196 45.100 -0.136 0.000 0.771 736 G HN 0.444 nan 8.290 nan 0.000 0.551 737 D N -0.062 120.302 120.400 -0.060 0.000 2.218 737 D HA -0.012 4.629 4.640 0.003 0.000 0.204 737 D C 2.640 178.904 176.300 -0.060 0.000 0.976 737 D CA 0.519 54.493 54.000 -0.043 0.000 0.853 737 D CB -0.070 40.723 40.800 -0.012 0.000 0.939 737 D HN 0.272 nan 8.370 nan 0.000 0.481 738 R N 0.031 120.479 120.500 -0.085 0.000 2.057 738 R HA 0.005 4.346 4.340 0.003 0.000 0.229 738 R C 2.175 178.399 176.300 -0.126 0.000 1.136 738 R CA 0.503 56.554 56.100 -0.081 0.000 0.952 738 R CB -0.202 30.068 30.300 -0.049 0.000 0.848 738 R HN 0.140 nan 8.270 nan 0.000 0.430 739 I N 1.815 122.236 120.570 -0.249 0.000 2.185 739 I HA -0.308 3.864 4.170 0.003 0.000 0.246 739 I C 2.050 178.092 176.117 -0.125 0.000 1.088 739 I CA 1.696 62.855 61.300 -0.235 0.000 1.347 739 I CB -1.054 36.733 38.000 -0.357 0.000 1.041 739 I HN 0.304 nan 8.210 nan 0.000 0.415 740 E N 0.205 120.343 120.200 -0.104 0.000 2.031 740 E HA -0.258 4.094 4.350 0.003 0.000 0.193 740 E C 2.334 178.909 176.600 -0.041 0.000 0.994 740 E CA 1.285 57.649 56.400 -0.060 0.000 0.800 740 E CB -0.238 29.434 29.700 -0.046 0.000 0.752 740 E HN 0.409 nan 8.360 nan 0.000 0.447 741 R N 0.688 121.166 120.500 -0.038 0.000 2.091 741 R HA -0.163 4.179 4.340 0.003 0.000 0.238 741 R C 2.446 178.736 176.300 -0.016 0.000 1.136 741 R CA 1.432 57.520 56.100 -0.021 0.000 0.959 741 R CB -0.185 30.107 30.300 -0.014 0.000 0.856 741 R HN 0.171 nan 8.270 nan 0.000 0.437 742 M N 0.869 120.454 119.600 -0.024 0.000 2.065 742 M HA -0.176 4.306 4.480 0.003 0.000 0.259 742 M C 1.977 178.270 176.300 -0.012 0.000 1.069 742 M CA 1.749 57.041 55.300 -0.014 0.000 1.110 742 M CB -0.429 32.158 32.600 -0.021 0.000 1.328 742 M HN 0.329 nan 8.290 nan 0.000 0.405 743 L N -0.610 120.600 121.223 -0.023 0.000 2.191 743 L HA -0.208 4.134 4.340 0.003 0.000 0.212 743 L C 2.605 179.469 176.870 -0.011 0.000 1.103 743 L CA 0.943 55.773 54.840 -0.017 0.000 0.769 743 L CB -0.558 41.486 42.059 -0.024 0.000 0.908 743 L HN 0.340 nan 8.230 nan 0.000 0.438 744 R N -0.337 120.157 120.500 -0.011 0.000 2.062 744 R HA -0.040 4.301 4.340 0.003 0.000 0.229 744 R C 1.358 177.657 176.300 -0.002 0.000 1.128 744 R CA 0.824 56.921 56.100 -0.006 0.000 0.960 744 R CB -0.054 30.242 30.300 -0.007 0.000 0.855 744 R HN 0.184 nan 8.270 nan 0.000 0.432 745 L N 0.557 121.780 121.223 0.000 0.000 2.672 745 L HA 0.095 4.437 4.340 0.003 0.000 0.236 745 L C 1.190 178.063 176.870 0.006 0.000 1.186 745 L CA 0.869 55.712 54.840 0.004 0.000 0.977 745 L CB 0.100 42.164 42.059 0.008 0.000 1.203 745 L HN 0.085 nan 8.230 nan 0.000 0.448 746 S N -1.493 114.209 115.700 0.004 0.000 2.603 746 S HA 0.445 4.917 4.470 0.003 0.000 0.232 746 S C 0.825 175.427 174.600 0.004 0.000 1.016 746 S CA 0.682 58.886 58.200 0.005 0.000 0.976 746 S CB 0.322 63.524 63.200 0.005 0.000 0.921 746 S HN 0.286 nan 8.310 nan 0.000 0.516 747 L N -0.267 120.957 121.223 0.002 0.000 3.057 747 L HA 0.776 5.118 4.340 0.003 0.000 0.167 747 L C 1.153 178.023 176.870 0.001 0.000 1.379 747 L CA 0.847 55.688 54.840 0.001 0.000 0.945 747 L CB -1.045 41.014 42.059 -0.000 0.000 1.828 747 L HN 0.369 nan 8.230 nan 0.000 0.540 748 N N -1.620 117.081 118.700 0.000 0.000 2.251 748 N HA 0.595 5.336 4.740 0.003 0.000 0.323 748 N C 1.364 176.873 175.510 -0.001 0.000 0.966 748 N CA 0.994 54.044 53.050 0.000 0.000 0.656 748 N CB -0.618 37.869 38.487 0.001 0.000 2.147 748 N HN 2.297 nan 8.380 nan 0.000 0.877 749 I N 0.000 120.569 120.570 -0.001 0.000 2.984 749 I HA 0.000 4.172 4.170 0.003 0.000 0.288 749 I CA 0.000 61.298 61.300 -0.002 0.000 1.566 749 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 749 I HN 0.000 nan 8.210 nan 0.000 0.494