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 2o1v_1_B DATA FIRST_RESID 87 DATA SEQUENCE KLIINSLYKN KEIFLRELIS NASDALDKIR LISLTDENAL AGNEELTVKI DATA SEQUENCE KCDKEKNLLH VTDTGVGMTR EELVKNLGTX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX VGFYSAFLVA DKVIVTSKHN NDTQHIWESD SNEFSVIADP DATA SEQUENCE RGNTLGRGTT ITLVLKEEAS DYLELDTIKN LVKKYSQFIN FPIYVWSSKT DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXVWDWELM DATA SEQUENCE NDIKPIWQRP SKEVEDDEYK AFYKSFSKES DDPMAYIHFT AEGEVTFKSI DATA SEQUENCE LFVPTSAXXX XXXXXXXXXX XYIKLYVRRV FITDDFHDMM PKYLNFVKGV DATA SEQUENCE VDSDDLPLNV SRETLQQHKL LKVIRKKLVR KTLDMIKKIA DEKYNDTFWK DATA SEQUENCE EFGTNIKLGV IEDHSNRTRL AKLLRFQSSH HPSDITSLDQ YVERMKEKQD DATA SEQUENCE KIYFMAGSSR KEAESSPFVE RLLKKGYEVI YLTEPVDEYC IQALPEFDGK DATA SEQUENCE RFQNVAKEGV KFDESEKTKE SREAIEKEFE PLLNWMKDKA LKDKIEKAVV DATA SEQUENCE SQRLTESPCA LVASQYGWSG NMERIMKAQA YQTGKDISTN YYASQKKTFE DATA SEQUENCE INPRHPLIKD MLRRVKEDED DKTVSDLAVV LFETATLRSG YLLPDTKAYG DATA SEQUENCE DRIERMLRLS LNI 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.616 176.600 0.027 0.000 0.988 87 K CA 0.000 56.299 56.287 0.020 0.000 0.838 87 K CB 0.000 32.504 32.500 0.006 0.000 1.064 88 L N -0.235 121.020 121.223 0.053 0.000 3.660 88 L HA 0.459 4.814 4.340 0.026 0.000 0.198 88 L C 1.653 178.565 176.870 0.069 0.000 1.268 88 L CA -0.780 54.094 54.840 0.056 0.000 1.618 88 L CB -0.291 41.807 42.059 0.064 0.000 1.863 88 L HN 0.019 nan 8.230 nan 0.000 0.860 89 I N -0.252 120.381 120.570 0.106 0.000 2.716 89 I HA -0.099 4.086 4.170 0.026 0.000 0.222 89 I C 1.690 177.857 176.117 0.084 0.000 1.055 89 I CA 0.954 62.313 61.300 0.099 0.000 1.397 89 I CB -0.157 37.917 38.000 0.124 0.000 1.230 89 I HN 0.417 nan 8.210 nan 0.000 0.412 90 I N -0.878 119.742 120.570 0.084 0.000 4.588 90 I HA -0.460 3.726 4.170 0.026 0.000 0.053 90 I C 0.760 176.919 176.117 0.069 0.000 0.617 90 I CA 1.977 63.311 61.300 0.056 0.000 0.853 90 I CB -0.948 37.076 38.000 0.039 0.000 0.779 90 I HN 0.489 nan 8.210 nan 0.000 0.163 91 N N 0.209 118.951 118.700 0.071 0.000 2.696 91 N HA 0.312 5.068 4.740 0.026 0.000 0.308 91 N C 0.101 175.675 175.510 0.107 0.000 1.915 91 N CA 0.650 53.749 53.050 0.081 0.000 0.906 91 N CB 0.588 39.083 38.487 0.013 0.000 1.284 91 N HN 0.527 nan 8.380 nan 0.000 0.488 92 S N -1.515 114.289 115.700 0.174 0.000 2.786 92 S HA 0.355 4.840 4.470 0.026 0.000 0.269 92 S C 0.092 174.810 174.600 0.197 0.000 1.040 92 S CA -0.234 58.080 58.200 0.191 0.000 1.099 92 S CB 0.734 63.999 63.200 0.108 0.000 0.936 92 S HN 0.082 nan 8.310 nan 0.000 0.450 93 L N -0.157 121.149 121.223 0.138 0.000 0.000 93 L HA 0.936 5.292 4.340 0.026 0.000 0.000 93 L C -0.667 176.242 176.870 0.064 0.000 0.000 93 L CA -1.047 53.840 54.840 0.080 0.000 0.000 93 L CB 1.443 43.539 42.059 0.061 0.000 0.000 93 L HN 0.597 nan 8.230 nan 0.000 0.000 94 Y N -0.410 nan 120.300 nan 0.000 0.000 94 Y HA 0.242 4.807 4.550 0.026 0.000 0.000 94 Y C 0.262 176.194 175.900 0.053 0.000 0.000 94 Y CA -0.739 57.388 58.100 0.046 0.000 0.000 94 Y CB 0.349 38.833 38.460 0.040 0.000 0.000 94 Y HN 0.338 nan 8.280 nan 0.000 0.000 95 K N 0.669 120.891 120.400 -0.296 0.000 2.107 95 K HA -0.122 4.214 4.320 0.026 0.000 0.211 95 K C -0.660 175.783 176.600 -0.261 0.000 1.049 95 K CA 2.558 58.632 56.287 -0.356 0.000 0.927 95 K CB -0.252 32.193 32.500 -0.091 0.000 0.714 95 K HN 0.583 nan 8.250 nan 0.000 0.452 96 N N 0.329 118.952 118.700 -0.128 0.000 2.976 96 N HA 0.075 4.831 4.740 0.026 0.000 0.255 96 N C -0.244 175.256 175.510 -0.017 0.000 1.312 96 N CA -0.166 52.852 53.050 -0.054 0.000 0.897 96 N CB 1.171 39.645 38.487 -0.022 0.000 1.184 96 N HN 0.305 nan 8.380 nan 0.000 0.497 97 K N 0.449 120.839 120.400 -0.016 0.000 2.152 97 K HA -0.159 4.176 4.320 0.026 0.000 0.206 97 K C 0.392 177.095 176.600 0.171 0.000 1.048 97 K CA 1.332 57.669 56.287 0.084 0.000 0.933 97 K CB 0.118 32.688 32.500 0.117 0.000 0.721 97 K HN 0.457 nan 8.250 nan 0.000 0.447 98 E N 1.545 121.861 120.200 0.194 0.000 2.789 98 E HA 0.111 4.477 4.350 0.026 0.000 0.208 98 E C 1.280 177.873 176.600 -0.013 0.000 0.988 98 E CA -0.250 56.306 56.400 0.260 0.000 1.092 98 E CB -0.023 29.932 29.700 0.425 0.000 1.066 98 E HN 0.555 nan 8.360 nan 0.000 0.465 99 I N -1.558 118.958 120.570 -0.090 0.000 3.291 99 I HA 0.008 4.194 4.170 0.026 0.000 0.279 99 I C 1.988 177.912 176.117 -0.322 0.000 1.294 99 I CA -0.054 61.038 61.300 -0.348 0.000 1.428 99 I CB -0.740 37.139 38.000 -0.202 0.000 1.070 99 I HN 0.064 nan 8.210 nan 0.000 0.478 100 F N 0.912 120.694 119.950 -0.281 0.000 2.171 100 F HA -0.123 4.420 4.527 0.026 0.000 0.300 100 F C 1.972 177.634 175.800 -0.231 0.000 1.090 100 F CA 1.036 58.884 58.000 -0.254 0.000 1.293 100 F CB -0.799 38.026 39.000 -0.291 0.000 1.013 100 F HN 0.095 nan 8.300 nan 0.000 0.486 101 L N 1.091 121.454 121.223 -1.433 0.000 2.072 101 L HA -0.009 4.347 4.340 0.026 0.000 0.205 101 L C 2.809 179.386 176.870 -0.489 0.000 1.079 101 L CA 1.519 55.766 54.840 -0.988 0.000 0.752 101 L CB -0.932 40.551 42.059 -0.959 0.000 0.906 101 L HN 0.242 nan 8.230 nan 0.000 0.436 102 R N -0.595 119.558 120.500 -0.579 0.000 2.103 102 R HA -0.188 4.167 4.340 0.026 0.000 0.242 102 R C 1.972 178.143 176.300 -0.216 0.000 1.142 102 R CA 1.765 57.623 56.100 -0.403 0.000 0.960 102 R CB -0.096 29.801 30.300 -0.671 0.000 0.858 102 R HN 0.390 nan 8.270 nan 0.000 0.439 103 E N 0.577 120.648 120.200 -0.216 0.000 2.107 103 E HA -0.143 4.223 4.350 0.026 0.000 0.191 103 E C 2.115 178.679 176.600 -0.060 0.000 0.982 103 E CA 0.883 57.221 56.400 -0.103 0.000 0.809 103 E CB -0.154 29.505 29.700 -0.069 0.000 0.756 103 E HN 0.443 nan 8.360 nan 0.000 0.459 104 L N 0.282 121.453 121.223 -0.088 0.000 2.217 104 L HA -0.006 4.349 4.340 0.026 0.000 0.211 104 L C 2.426 179.275 176.870 -0.036 0.000 1.107 104 L CA 0.546 55.366 54.840 -0.034 0.000 0.783 104 L CB -0.229 41.810 42.059 -0.033 0.000 0.919 104 L HN 0.058 nan 8.230 nan 0.000 0.442 105 I N -1.180 119.354 120.570 -0.061 0.000 2.333 105 I HA -0.232 3.954 4.170 0.026 0.000 0.246 105 I C 2.788 178.902 176.117 -0.006 0.000 1.106 105 I CA 0.900 62.186 61.300 -0.023 0.000 1.411 105 I CB -0.097 37.897 38.000 -0.011 0.000 1.082 105 I HN 0.169 nan 8.210 nan 0.000 0.420 106 S N 1.240 116.931 115.700 -0.015 0.000 2.348 106 S HA -0.199 4.286 4.470 0.026 0.000 0.221 106 S C 1.867 176.458 174.600 -0.016 0.000 1.033 106 S CA 1.849 60.047 58.200 -0.003 0.000 1.010 106 S CB -0.269 62.921 63.200 -0.016 0.000 0.891 106 S HN 0.389 nan 8.310 nan 0.000 0.442 107 N N 1.723 120.411 118.700 -0.020 0.000 2.149 107 N HA -0.001 4.755 4.740 0.026 0.000 0.188 107 N C 1.796 177.277 175.510 -0.049 0.000 1.019 107 N CA 1.339 54.372 53.050 -0.028 0.000 0.857 107 N CB -0.834 37.652 38.487 -0.002 0.000 0.997 107 N HN 0.518 nan 8.380 nan 0.000 0.426 108 A N -0.042 122.751 122.820 -0.045 0.000 1.898 108 A HA -0.088 4.248 4.320 0.026 0.000 0.216 108 A C 2.436 179.941 177.584 -0.131 0.000 1.181 108 A CA 1.790 53.781 52.037 -0.077 0.000 0.620 108 A CB -0.850 18.117 19.000 -0.054 0.000 0.819 108 A HN 0.315 nan 8.150 nan 0.000 0.442 109 S N -0.226 115.431 115.700 -0.072 0.000 2.382 109 S HA -0.175 4.311 4.470 0.026 0.000 0.228 109 S C 1.589 176.154 174.600 -0.059 0.000 1.027 109 S CA 1.682 59.863 58.200 -0.032 0.000 0.991 109 S CB -0.497 62.785 63.200 0.137 0.000 0.823 109 S HN 0.550 nan 8.310 nan 0.000 0.469 110 D N 1.332 121.695 120.400 -0.062 0.000 2.144 110 D HA 0.050 4.706 4.640 0.026 0.000 0.200 110 D C 2.160 178.410 176.300 -0.083 0.000 0.978 110 D CA 1.235 55.190 54.000 -0.076 0.000 0.833 110 D CB -0.566 40.191 40.800 -0.072 0.000 0.961 110 D HN 0.493 nan 8.370 nan 0.000 0.470 111 A N 0.384 123.139 122.820 -0.109 0.000 1.929 111 A HA -0.059 4.276 4.320 0.026 0.000 0.216 111 A C 2.332 179.821 177.584 -0.159 0.000 1.176 111 A CA 0.687 52.658 52.037 -0.109 0.000 0.628 111 A CB -0.638 18.298 19.000 -0.107 0.000 0.816 111 A HN 0.181 nan 8.150 nan 0.000 0.444 112 L N -0.578 120.460 121.223 -0.309 0.000 2.027 112 L HA -0.179 4.177 4.340 0.026 0.000 0.206 112 L C 2.138 178.843 176.870 -0.274 0.000 1.074 112 L CA 1.404 55.913 54.840 -0.551 0.000 0.745 112 L CB -0.604 40.621 42.059 -1.391 0.000 0.898 112 L HN 0.283 nan 8.230 nan 0.000 0.433 113 D N 0.079 120.448 120.400 -0.051 0.000 2.123 113 D HA -0.218 4.438 4.640 0.026 0.000 0.196 113 D C 2.136 178.519 176.300 0.139 0.000 0.992 113 D CA 1.262 55.391 54.000 0.213 0.000 0.833 113 D CB 0.032 40.901 40.800 0.115 0.000 0.954 113 D HN 0.196 nan 8.370 nan 0.000 0.455 114 K N -0.064 120.367 120.400 0.052 0.000 2.057 114 K HA -0.107 4.229 4.320 0.026 0.000 0.206 114 K C 2.076 178.699 176.600 0.037 0.000 1.050 114 K CA 0.502 56.820 56.287 0.051 0.000 0.935 114 K CB -0.115 32.401 32.500 0.026 0.000 0.715 114 K HN -0.016 nan 8.250 nan 0.000 0.439 115 I N 1.355 121.928 120.570 0.005 0.000 2.394 115 I HA -0.175 4.011 4.170 0.026 0.000 0.251 115 I C 2.231 178.360 176.117 0.018 0.000 1.136 115 I CA 1.214 62.510 61.300 -0.006 0.000 1.425 115 I CB -0.211 37.762 38.000 -0.044 0.000 1.079 115 I HN 0.103 nan 8.210 nan 0.000 0.425 116 R N 0.086 120.619 120.500 0.055 0.000 2.075 116 R HA -0.140 4.215 4.340 0.026 0.000 0.232 116 R C 2.384 178.729 176.300 0.074 0.000 1.126 116 R CA 1.618 57.773 56.100 0.093 0.000 0.963 116 R CB -0.409 30.007 30.300 0.192 0.000 0.858 116 R HN 0.466 nan 8.270 nan 0.000 0.435 117 L N 0.654 121.923 121.223 0.076 0.000 2.046 117 L HA -0.143 4.213 4.340 0.026 0.000 0.208 117 L C 2.108 178.990 176.870 0.021 0.000 1.077 117 L CA 1.351 56.216 54.840 0.042 0.000 0.747 117 L CB -0.117 41.973 42.059 0.052 0.000 0.896 117 L HN 0.277 nan 8.230 nan 0.000 0.432 118 I N -0.438 120.146 120.570 0.024 0.000 2.252 118 I HA -0.268 3.918 4.170 0.026 0.000 0.245 118 I C 2.669 178.791 176.117 0.008 0.000 1.102 118 I CA 1.305 62.614 61.300 0.014 0.000 1.385 118 I CB -0.379 37.629 38.000 0.013 0.000 1.064 118 I HN 0.399 nan 8.210 nan 0.000 0.414 119 S N 1.416 117.122 115.700 0.010 0.000 2.465 119 S HA -0.108 4.378 4.470 0.026 0.000 0.241 119 S C 1.844 176.450 174.600 0.010 0.000 1.000 119 S CA 0.859 59.064 58.200 0.008 0.000 0.964 119 S CB -0.815 62.393 63.200 0.014 0.000 0.763 119 S HN 0.469 nan 8.310 nan 0.000 0.512 120 L N 1.602 122.831 121.223 0.011 0.000 2.376 120 L HA 0.034 4.389 4.340 0.026 0.000 0.219 120 L C 2.593 179.465 176.870 0.003 0.000 1.133 120 L CA 1.309 56.152 54.840 0.006 0.000 0.816 120 L CB -0.883 41.176 42.059 -0.001 0.000 0.933 120 L HN 0.650 nan 8.230 nan 0.000 0.449 121 T N -6.421 108.135 114.554 0.003 0.000 2.954 121 T HA 0.076 4.441 4.350 0.026 0.000 0.252 121 T C 0.296 174.998 174.700 0.004 0.000 0.983 121 T CA -0.300 61.802 62.100 0.004 0.000 0.941 121 T CB 0.258 69.129 68.868 0.005 0.000 1.141 121 T HN -0.003 nan 8.240 nan 0.000 0.500 122 D N 1.289 121.690 120.400 0.002 0.000 2.441 122 D HA 0.304 4.960 4.640 0.026 0.000 0.231 122 D C 1.059 177.357 176.300 -0.003 0.000 1.073 122 D CA -0.450 53.549 54.000 -0.001 0.000 0.850 122 D CB 1.382 42.179 40.800 -0.005 0.000 1.062 122 D HN -0.085 nan 8.370 nan 0.000 0.524 123 E N 2.509 122.708 120.200 -0.002 0.000 2.110 123 E HA -0.138 4.228 4.350 0.026 0.000 0.193 123 E C 0.346 176.943 176.600 -0.006 0.000 0.988 123 E CA 0.904 57.303 56.400 -0.001 0.000 0.804 123 E CB -0.024 29.677 29.700 0.000 0.000 0.745 123 E HN 0.460 nan 8.360 nan 0.000 0.458 124 N N 0.271 118.965 118.700 -0.009 0.000 2.346 124 N HA 0.142 4.898 4.740 0.026 0.000 0.225 124 N C 0.718 176.212 175.510 -0.026 0.000 1.144 124 N CA 0.416 53.457 53.050 -0.015 0.000 0.837 124 N CB 0.506 38.985 38.487 -0.013 0.000 1.069 124 N HN 0.097 nan 8.380 nan 0.000 0.487 125 A N -0.184 122.620 122.820 -0.026 0.000 1.975 125 A HA 0.127 4.463 4.320 0.026 0.000 0.215 125 A C 1.190 178.746 177.584 -0.047 0.000 1.170 125 A CA 0.595 52.606 52.037 -0.043 0.000 0.656 125 A CB -0.045 18.936 19.000 -0.032 0.000 0.821 125 A HN 0.282 nan 8.150 nan 0.000 0.449 126 L N -0.090 121.115 121.223 -0.029 0.000 2.928 126 L HA 0.258 4.614 4.340 0.026 0.000 0.236 126 L C 1.884 178.739 176.870 -0.026 0.000 1.290 126 L CA 0.130 54.954 54.840 -0.027 0.000 1.099 126 L CB -0.002 42.050 42.059 -0.011 0.000 1.437 126 L HN 0.380 nan 8.230 nan 0.000 0.493 127 A N 0.397 123.198 122.820 -0.031 0.000 1.930 127 A HA 0.020 4.356 4.320 0.026 0.000 0.215 127 A C 2.286 179.853 177.584 -0.028 0.000 1.176 127 A CA 1.459 53.480 52.037 -0.026 0.000 0.632 127 A CB -0.451 18.533 19.000 -0.026 0.000 0.819 127 A HN 0.479 nan 8.150 nan 0.000 0.445 128 G N -0.776 108.002 108.800 -0.037 0.000 2.403 128 G HA2 0.004 3.980 3.960 0.026 0.000 0.216 128 G HA3 0.004 3.980 3.960 0.026 0.000 0.216 128 G C 0.438 175.318 174.900 -0.034 0.000 1.154 128 G CA 0.434 45.512 45.100 -0.036 0.000 0.784 128 G HN 0.453 nan 8.290 nan 0.000 0.538 129 N N -0.538 118.141 118.700 -0.036 0.000 2.371 129 N HA 0.210 4.966 4.740 0.026 0.000 0.291 129 N C 0.330 175.825 175.510 -0.025 0.000 1.053 129 N CA -0.531 52.499 53.050 -0.034 0.000 0.870 129 N CB 2.336 40.795 38.487 -0.046 0.000 1.503 129 N HN -0.034 nan 8.380 nan 0.000 0.485 130 E N 1.147 121.336 120.200 -0.019 0.000 2.015 130 E HA -0.130 4.235 4.350 0.026 0.000 0.191 130 E C 0.282 176.881 176.600 -0.001 0.000 0.991 130 E CA 1.178 57.574 56.400 -0.007 0.000 0.802 130 E CB 0.084 29.782 29.700 -0.004 0.000 0.759 130 E HN 0.739 nan 8.360 nan 0.000 0.447 131 E N 0.959 121.154 120.200 -0.009 0.000 2.409 131 E HA 0.200 4.566 4.350 0.026 0.000 0.257 131 E C -0.324 176.276 176.600 0.001 0.000 1.150 131 E CA -0.018 56.383 56.400 0.002 0.000 0.942 131 E CB 0.629 30.316 29.700 -0.021 0.000 0.979 131 E HN -0.002 nan 8.360 nan 0.000 0.447 132 L N 2.052 123.297 121.223 0.038 0.000 2.454 132 L HA 0.328 4.683 4.340 0.026 0.000 0.258 132 L C -0.535 176.361 176.870 0.043 0.000 1.025 132 L CA -0.400 54.448 54.840 0.014 0.000 0.901 132 L CB 1.369 43.492 42.059 0.106 0.000 1.210 132 L HN 0.797 nan 8.230 nan 0.000 0.457 133 T N -1.126 113.416 114.554 -0.019 0.000 2.864 133 T HA 0.778 5.143 4.350 0.026 0.000 0.289 133 T C -0.662 174.020 174.700 -0.029 0.000 1.082 133 T CA -0.835 61.288 62.100 0.039 0.000 1.009 133 T CB 2.427 71.351 68.868 0.093 0.000 1.234 133 T HN -0.057 nan 8.240 nan 0.000 0.526 134 V N 1.428 121.358 119.914 0.026 0.000 2.483 134 V HA 0.547 4.683 4.120 0.026 0.000 0.297 134 V C -0.540 175.587 176.094 0.054 0.000 1.027 134 V CA -0.777 61.528 62.300 0.008 0.000 0.855 134 V CB 1.518 33.348 31.823 0.012 0.000 0.995 134 V HN 0.858 nan 8.190 nan 0.000 0.424 135 K N 5.758 126.161 120.400 0.005 0.000 2.450 135 K HA 0.656 4.991 4.320 0.026 0.000 0.257 135 K C -1.151 175.576 176.600 0.212 0.000 0.953 135 K CA -0.459 55.836 56.287 0.014 0.000 0.844 135 K CB 2.272 34.498 32.500 -0.456 0.000 1.103 135 K HN 0.552 nan 8.250 nan 0.000 0.429 136 I N 2.879 123.666 120.570 0.362 0.000 2.339 136 I HA 0.293 4.479 4.170 0.026 0.000 0.290 136 I C -0.203 176.186 176.117 0.454 0.000 0.994 136 I CA -0.676 60.830 61.300 0.344 0.000 1.191 136 I CB 1.288 39.443 38.000 0.257 0.000 1.343 136 I HN 0.354 nan 8.210 nan 0.000 0.458 137 K N 5.918 126.544 120.400 0.376 0.000 2.323 137 K HA 0.525 4.860 4.320 0.026 0.000 0.259 137 K C -1.275 175.488 176.600 0.272 0.000 0.947 137 K CA -0.513 55.959 56.287 0.309 0.000 0.819 137 K CB 1.454 34.044 32.500 0.149 0.000 1.109 137 K HN 0.671 nan 8.250 nan 0.000 0.429 138 C N 2.732 122.176 119.300 0.239 0.000 2.435 138 C HA 0.337 4.812 4.460 0.026 0.000 0.375 138 C C -0.161 174.898 174.990 0.114 0.000 1.281 138 C CA -0.648 58.482 59.018 0.187 0.000 1.963 138 C CB 0.056 27.928 27.740 0.220 0.000 2.490 138 C HN 0.703 nan 8.230 nan 0.000 0.557 139 D N 1.979 122.429 120.400 0.083 0.000 2.389 139 D HA 0.190 4.846 4.640 0.026 0.000 0.256 139 D C 0.680 176.996 176.300 0.027 0.000 1.239 139 D CA -0.347 53.679 54.000 0.043 0.000 0.925 139 D CB 0.732 41.582 40.800 0.083 0.000 1.145 139 D HN 0.372 nan 8.370 nan 0.000 0.542 140 K N 2.273 122.687 120.400 0.023 0.000 1.967 140 K HA -0.124 4.211 4.320 0.026 0.000 0.212 140 K C 1.411 178.018 176.600 0.011 0.000 1.044 140 K CA 1.261 57.563 56.287 0.025 0.000 0.942 140 K CB 0.010 32.529 32.500 0.032 0.000 0.726 140 K HN 0.368 nan 8.250 nan 0.000 0.440 141 E N 1.122 121.323 120.200 0.001 0.000 2.086 141 E HA -0.205 4.161 4.350 0.026 0.000 0.205 141 E C 1.761 178.360 176.600 -0.002 0.000 1.027 141 E CA 1.798 58.197 56.400 -0.003 0.000 0.830 141 E CB -0.193 29.499 29.700 -0.013 0.000 0.751 141 E HN 0.293 nan 8.360 nan 0.000 0.456 142 K N -0.056 120.344 120.400 -0.000 0.000 2.444 142 K HA 0.078 4.414 4.320 0.026 0.000 0.193 142 K C 0.065 176.662 176.600 -0.005 0.000 1.024 142 K CA 0.371 56.658 56.287 0.001 0.000 1.077 142 K CB 0.031 32.538 32.500 0.013 0.000 0.833 142 K HN 0.045 nan 8.250 nan 0.000 0.517 143 N N 1.267 119.963 118.700 -0.006 0.000 2.727 143 N HA -0.172 4.584 4.740 0.026 0.000 0.251 143 N C -1.437 174.048 175.510 -0.041 0.000 1.040 143 N CA 0.558 53.600 53.050 -0.013 0.000 0.712 143 N CB -1.292 37.188 38.487 -0.012 0.000 0.912 143 N HN 0.155 nan 8.380 nan 0.000 0.545 144 L N -0.231 120.956 121.223 -0.060 0.000 2.333 144 L HA 0.781 5.137 4.340 0.026 0.000 0.263 144 L C -0.481 176.258 176.870 -0.218 0.000 1.014 144 L CA -1.237 53.502 54.840 -0.169 0.000 0.820 144 L CB 1.727 43.657 42.059 -0.216 0.000 1.352 144 L HN 0.102 nan 8.230 nan 0.000 0.421 145 L N 1.582 122.603 121.223 -0.336 0.000 2.476 145 L HA 0.481 4.837 4.340 0.026 0.000 0.269 145 L C -1.121 175.570 176.870 -0.297 0.000 0.965 145 L CA -0.052 54.667 54.840 -0.202 0.000 0.845 145 L CB 1.378 43.433 42.059 -0.006 0.000 1.259 145 L HN 0.438 nan 8.230 nan 0.000 0.403 146 H N 4.564 123.683 119.070 0.082 0.000 2.466 146 H HA 0.596 5.168 4.556 0.026 0.000 0.338 146 H C -0.998 174.389 175.328 0.098 0.000 1.091 146 H CA -0.745 55.349 56.048 0.077 0.000 1.207 146 H CB 2.296 32.095 29.762 0.061 0.000 1.466 146 H HN 0.319 nan 8.280 nan 0.000 0.493 147 V N 3.950 123.976 119.914 0.186 0.000 2.304 147 V HA 0.129 4.265 4.120 0.026 0.000 0.278 147 V C 0.154 176.311 176.094 0.105 0.000 1.018 147 V CA -0.523 61.856 62.300 0.133 0.000 0.814 147 V CB 1.122 32.997 31.823 0.086 0.000 1.021 147 V HN 0.770 nan 8.190 nan 0.000 0.440 148 T N 4.198 118.808 114.554 0.093 0.000 2.749 148 T HA 0.533 4.899 4.350 0.026 0.000 0.287 148 T C -0.403 174.290 174.700 -0.012 0.000 0.970 148 T CA -0.459 61.663 62.100 0.037 0.000 0.980 148 T CB 1.029 69.909 68.868 0.021 0.000 0.924 148 T HN 0.914 nan 8.240 nan 0.000 0.456 149 D N 0.442 120.824 120.400 -0.030 0.000 2.433 149 D HA 0.438 5.093 4.640 0.026 0.000 0.236 149 D C 0.524 176.776 176.300 -0.081 0.000 1.026 149 D CA -0.877 53.082 54.000 -0.069 0.000 0.884 149 D CB 1.118 41.869 40.800 -0.083 0.000 1.384 149 D HN 0.360 nan 8.370 nan 0.000 0.477 150 T N -1.311 113.178 114.554 -0.107 0.000 3.258 150 T HA 0.466 4.832 4.350 0.026 0.000 0.263 150 T C 1.001 175.633 174.700 -0.115 0.000 0.983 150 T CA -0.487 61.554 62.100 -0.098 0.000 0.907 150 T CB -0.269 68.543 68.868 -0.092 0.000 1.096 150 T HN 0.513 nan 8.240 nan 0.000 0.556 151 G N 0.805 109.527 108.800 -0.130 0.000 2.468 151 G HA2 0.275 4.251 3.960 0.026 0.000 0.264 151 G HA3 0.275 4.251 3.960 0.026 0.000 0.264 151 G C 1.182 176.034 174.900 -0.080 0.000 1.460 151 G CA -0.023 44.994 45.100 -0.138 0.000 1.060 151 G HN 0.192 nan 8.290 nan 0.000 0.543 152 V N 0.174 120.056 119.914 -0.053 0.000 2.332 152 V HA 0.259 4.394 4.120 0.026 0.000 0.248 152 V C 1.624 177.764 176.094 0.077 0.000 1.055 152 V CA 2.981 65.283 62.300 0.004 0.000 1.038 152 V CB -1.131 30.725 31.823 0.054 0.000 0.651 152 V HN 2.172 nan 8.190 nan 0.000 0.450 153 G N -0.636 108.197 108.800 0.054 0.000 2.728 153 G HA2 -0.187 3.789 3.960 0.026 0.000 0.294 153 G HA3 -0.187 3.789 3.960 0.026 0.000 0.294 153 G C -0.674 174.278 174.900 0.086 0.000 1.342 153 G CA 0.039 45.182 45.100 0.072 0.000 0.866 153 G HN 0.564 nan 8.290 nan 0.000 0.534 154 M N 0.857 120.475 119.600 0.030 0.000 2.386 154 M HA 0.483 4.979 4.480 0.026 0.000 0.293 154 M C 0.669 176.934 176.300 -0.058 0.000 1.120 154 M CA -0.383 54.864 55.300 -0.087 0.000 0.909 154 M CB 2.636 35.145 32.600 -0.152 0.000 1.661 154 M HN 1.105 nan 8.290 nan 0.000 0.452 155 T N -1.618 112.830 114.554 -0.177 0.000 2.788 155 T HA 0.311 4.677 4.350 0.026 0.000 0.287 155 T C 0.999 175.636 174.700 -0.104 0.000 1.007 155 T CA -0.535 61.509 62.100 -0.095 0.000 1.005 155 T CB 1.316 70.089 68.868 -0.158 0.000 1.012 155 T HN 0.858 nan 8.240 nan 0.000 0.530 156 R N 0.452 120.861 120.500 -0.152 0.000 2.096 156 R HA -0.157 4.199 4.340 0.026 0.000 0.240 156 R C 2.126 178.336 176.300 -0.149 0.000 1.139 156 R CA 1.844 57.770 56.100 -0.291 0.000 0.952 156 R CB -0.338 29.564 30.300 -0.665 0.000 0.854 156 R HN 0.761 nan 8.270 nan 0.000 0.436 157 E N 0.596 120.721 120.200 -0.124 0.000 2.118 157 E HA -0.214 4.152 4.350 0.026 0.000 0.195 157 E C 1.846 178.385 176.600 -0.102 0.000 0.992 157 E CA 1.524 57.872 56.400 -0.087 0.000 0.804 157 E CB -0.098 29.556 29.700 -0.075 0.000 0.741 157 E HN 0.600 nan 8.360 nan 0.000 0.458 158 E N 0.398 120.515 120.200 -0.139 0.000 2.216 158 E HA -0.027 4.339 4.350 0.026 0.000 0.192 158 E C 2.212 178.687 176.600 -0.209 0.000 0.988 158 E CA 0.166 56.463 56.400 -0.171 0.000 0.834 158 E CB -0.021 29.557 29.700 -0.203 0.000 0.772 158 E HN 0.177 nan 8.360 nan 0.000 0.479 159 L N 0.548 121.661 121.223 -0.184 0.000 2.275 159 L HA -0.142 4.214 4.340 0.026 0.000 0.215 159 L C 2.178 178.928 176.870 -0.199 0.000 1.119 159 L CA 0.431 55.129 54.840 -0.236 0.000 0.790 159 L CB -0.167 41.852 42.059 -0.067 0.000 0.919 159 L HN 0.056 nan 8.230 nan 0.000 0.443 160 V N -0.228 119.634 119.914 -0.087 0.000 2.273 160 V HA -0.227 3.908 4.120 0.026 0.000 0.242 160 V C 2.456 178.440 176.094 -0.185 0.000 1.035 160 V CA 1.748 64.005 62.300 -0.073 0.000 1.013 160 V CB -0.362 31.476 31.823 0.025 0.000 0.652 160 V HN 0.396 nan 8.190 nan 0.000 0.452 161 K N 0.310 120.619 120.400 -0.152 0.000 1.991 161 K HA -0.152 4.184 4.320 0.026 0.000 0.207 161 K C 2.066 178.559 176.600 -0.179 0.000 1.045 161 K CA 1.644 57.846 56.287 -0.142 0.000 0.937 161 K CB -0.229 32.209 32.500 -0.103 0.000 0.720 161 K HN 0.379 nan 8.250 nan 0.000 0.438 162 N N 1.107 119.673 118.700 -0.224 0.000 2.149 162 N HA -0.138 4.618 4.740 0.026 0.000 0.188 162 N C 0.354 175.638 175.510 -0.377 0.000 1.019 162 N CA 0.910 53.800 53.050 -0.268 0.000 0.857 162 N CB -0.250 38.060 38.487 -0.295 0.000 0.997 162 N HN 0.222 nan 8.380 nan 0.000 0.426 163 L N 0.721 121.621 121.223 -0.538 0.000 2.328 163 L HA 0.428 4.784 4.340 0.026 0.000 0.280 163 L C 1.034 177.808 176.870 -0.159 0.000 1.111 163 L CA -0.546 53.848 54.840 -0.745 0.000 0.909 163 L CB 0.496 41.608 42.059 -1.579 0.000 1.277 163 L HN 0.136 nan 8.230 nan 0.000 0.433 164 G N 1.584 110.439 108.800 0.091 0.000 3.206 164 G HA2 0.465 4.441 3.960 0.026 0.000 0.146 164 G HA3 0.465 4.441 3.960 0.026 0.000 0.146 164 G C -0.499 174.515 174.900 0.190 0.000 1.214 164 G CA 0.476 45.679 45.100 0.171 0.000 1.297 164 G HN 0.366 nan 8.290 nan 0.000 0.659 198 G N 0.388 109.217 108.800 0.048 0.000 2.500 198 G HA2 0.030 4.005 3.960 0.026 0.000 0.209 198 G HA3 0.030 4.005 3.960 0.026 0.000 0.209 198 G C -0.185 174.795 174.900 0.134 0.000 1.283 198 G CA 0.619 45.772 45.100 0.089 0.000 0.960 198 G HN 2.259 nan 8.290 nan 0.000 0.528 199 F N -0.035 119.940 119.950 0.042 0.000 2.134 199 F HA 0.029 4.572 4.527 0.026 0.000 0.299 199 F C 2.360 178.238 175.800 0.130 0.000 1.097 199 F CA 2.536 60.560 58.000 0.039 0.000 1.264 199 F CB -0.427 38.568 39.000 -0.009 0.000 1.001 199 F HN 0.523 nan 8.300 nan 0.000 0.479 200 Y N 1.115 121.400 120.300 -0.025 0.000 2.403 200 Y HA -0.193 4.373 4.550 0.026 0.000 0.291 200 Y C 2.672 178.602 175.900 0.050 0.000 1.143 200 Y CA 1.326 59.449 58.100 0.040 0.000 1.257 200 Y CB -0.512 38.028 38.460 0.134 0.000 0.984 200 Y HN 0.230 nan 8.280 nan 0.000 0.550 201 S N -0.340 115.368 115.700 0.013 0.000 2.493 201 S HA -0.185 4.301 4.470 0.026 0.000 0.243 201 S C 2.029 176.544 174.600 -0.142 0.000 0.991 201 S CA 0.664 58.845 58.200 -0.030 0.000 0.957 201 S CB -0.700 62.506 63.200 0.010 0.000 0.756 201 S HN 0.477 nan 8.310 nan 0.000 0.521 202 A N 0.591 123.222 122.820 -0.316 0.000 2.121 202 A HA 0.240 4.576 4.320 0.026 0.000 0.218 202 A C 1.401 178.606 177.584 -0.632 0.000 1.154 202 A CA 0.606 52.370 52.037 -0.456 0.000 0.679 202 A CB -0.828 17.778 19.000 -0.658 0.000 0.795 202 A HN 0.587 nan 8.150 nan 0.000 0.458 203 F N -0.482 119.183 119.950 -0.475 0.000 2.773 203 F HA 0.230 4.773 4.527 0.026 0.000 0.304 203 F C 1.362 176.964 175.800 -0.331 0.000 1.129 203 F CA 0.229 57.956 58.000 -0.455 0.000 1.378 203 F CB -0.061 38.522 39.000 -0.695 0.000 1.095 203 F HN 0.095 nan 8.300 nan 0.000 0.565 204 L N -0.433 120.684 121.223 -0.176 0.000 2.558 204 L HA 0.035 4.391 4.340 0.026 0.000 0.225 204 L C 1.480 178.229 176.870 -0.202 0.000 1.128 204 L CA 0.329 55.095 54.840 -0.123 0.000 0.868 204 L CB -0.072 41.944 42.059 -0.072 0.000 1.006 204 L HN 0.175 nan 8.230 nan 0.000 0.454 205 V N -5.574 114.125 119.914 -0.358 0.000 3.380 205 V HA 0.543 4.678 4.120 0.026 0.000 0.277 205 V C 0.452 176.345 176.094 -0.335 0.000 1.590 205 V CA 0.001 62.038 62.300 -0.438 0.000 1.019 205 V CB 0.193 31.419 31.823 -0.995 0.000 0.828 205 V HN 0.053 nan 8.190 nan 0.000 0.427 206 A N 1.571 124.202 122.820 -0.315 0.000 2.435 206 A HA 0.752 5.087 4.320 0.026 0.000 0.304 206 A C -0.030 177.501 177.584 -0.089 0.000 1.064 206 A CA 0.270 52.167 52.037 -0.233 0.000 0.727 206 A CB 1.616 20.417 19.000 -0.332 0.000 1.284 206 A HN 0.342 nan 8.150 nan 0.000 0.415 207 D N 0.260 120.651 120.400 -0.014 0.000 2.369 207 D HA 0.174 4.829 4.640 0.026 0.000 0.211 207 D C 0.116 176.512 176.300 0.160 0.000 1.077 207 D CA 0.308 54.366 54.000 0.097 0.000 0.842 207 D CB 0.240 41.064 40.800 0.040 0.000 0.947 207 D HN 0.395 nan 8.370 nan 0.000 0.509 208 K N 0.265 120.717 120.400 0.087 0.000 2.589 208 K HA 0.376 4.712 4.320 0.026 0.000 0.253 208 K C -2.078 174.509 176.600 -0.020 0.000 0.974 208 K CA -0.606 55.747 56.287 0.110 0.000 0.835 208 K CB 2.341 34.872 32.500 0.052 0.000 1.272 208 K HN -0.174 nan 8.250 nan 0.000 0.444 209 V N 5.694 125.625 119.914 0.027 0.000 2.370 209 V HA 0.450 4.586 4.120 0.026 0.000 0.283 209 V C -0.296 175.950 176.094 0.253 0.000 1.023 209 V CA -0.829 61.478 62.300 0.012 0.000 0.857 209 V CB 1.418 33.148 31.823 -0.154 0.000 0.985 209 V HN 0.593 nan 8.190 nan 0.000 0.443 210 I N 6.159 126.849 120.570 0.201 0.000 2.330 210 I HA 0.337 4.523 4.170 0.026 0.000 0.286 210 I C -0.106 176.193 176.117 0.303 0.000 1.025 210 I CA -0.491 60.956 61.300 0.245 0.000 1.197 210 I CB 1.335 39.422 38.000 0.145 0.000 1.358 210 I HN 0.213 nan 8.210 nan 0.000 0.467 211 V N 6.219 126.402 119.914 0.448 0.000 2.318 211 V HA 0.269 4.405 4.120 0.026 0.000 0.271 211 V C 0.517 176.758 176.094 0.245 0.000 1.030 211 V CA -0.252 62.240 62.300 0.320 0.000 0.844 211 V CB 1.216 33.180 31.823 0.236 0.000 1.015 211 V HN 0.720 nan 8.190 nan 0.000 0.460 212 T N 4.022 118.676 114.554 0.167 0.000 2.767 212 T HA 0.503 4.868 4.350 0.026 0.000 0.288 212 T C -0.019 174.735 174.700 0.089 0.000 0.963 212 T CA -0.175 62.003 62.100 0.130 0.000 1.019 212 T CB 1.239 70.166 68.868 0.099 0.000 0.923 212 T HN 0.637 nan 8.240 nan 0.000 0.468 213 S N 2.209 117.965 115.700 0.092 0.000 2.540 213 S HA 0.694 5.180 4.470 0.026 0.000 0.275 213 S C -1.536 173.114 174.600 0.084 0.000 1.123 213 S CA -0.876 57.363 58.200 0.065 0.000 0.907 213 S CB 1.367 64.587 63.200 0.033 0.000 1.081 213 S HN 0.563 nan 8.310 nan 0.000 0.476 214 K N 2.631 123.071 120.400 0.067 0.000 2.443 214 K HA 0.485 4.821 4.320 0.026 0.000 0.252 214 K C -1.436 175.224 176.600 0.100 0.000 0.933 214 K CA -0.568 55.765 56.287 0.075 0.000 0.792 214 K CB 1.059 33.577 32.500 0.030 0.000 1.185 214 K HN 0.817 nan 8.250 nan 0.000 0.425 215 H N 2.718 121.797 119.070 0.015 0.000 2.737 215 H HA 0.370 4.942 4.556 0.026 0.000 0.358 215 H C -0.086 175.245 175.328 0.005 0.000 1.187 215 H CA -0.576 55.473 56.048 0.002 0.000 1.221 215 H CB 1.874 31.638 29.762 0.003 0.000 1.799 215 H HN 0.648 nan 8.280 nan 0.000 0.568 216 N N 0.877 119.279 118.700 -0.498 0.000 2.216 216 N HA -0.132 4.624 4.740 0.026 0.000 0.183 216 N C 0.731 176.218 175.510 -0.038 0.000 1.017 216 N CA 0.897 53.804 53.050 -0.238 0.000 0.861 216 N CB -0.021 38.292 38.487 -0.290 0.000 0.986 216 N HN 0.516 nan 8.380 nan 0.000 0.428 217 N N 0.057 118.831 118.700 0.122 0.000 2.412 217 N HA 0.003 4.759 4.740 0.026 0.000 0.184 217 N C -0.444 175.149 175.510 0.138 0.000 1.101 217 N CA 0.408 53.549 53.050 0.151 0.000 0.881 217 N CB 0.323 38.927 38.487 0.196 0.000 0.969 217 N HN 0.276 nan 8.380 nan 0.000 0.459 218 D N -1.387 119.112 120.400 0.164 0.000 2.570 218 D HA 0.248 4.903 4.640 0.026 0.000 0.244 218 D C -0.356 176.019 176.300 0.125 0.000 1.178 218 D CA -0.565 53.522 54.000 0.145 0.000 0.881 218 D CB 1.240 42.139 40.800 0.165 0.000 1.453 218 D HN 0.042 nan 8.370 nan 0.000 0.447 219 T N -1.269 113.353 114.554 0.113 0.000 2.732 219 T HA 0.271 4.636 4.350 0.026 0.000 0.287 219 T C 0.353 175.042 174.700 -0.018 0.000 0.993 219 T CA -0.598 61.509 62.100 0.012 0.000 0.966 219 T CB 0.493 69.321 68.868 -0.066 0.000 1.047 219 T HN 0.397 nan 8.240 nan 0.000 0.527 220 Q N 0.443 120.172 119.800 -0.118 0.000 2.286 220 Q HA 0.309 4.665 4.340 0.026 0.000 0.257 220 Q C -1.085 174.754 176.000 -0.268 0.000 0.941 220 Q CA -0.355 55.397 55.803 -0.086 0.000 0.912 220 Q CB 0.337 29.049 28.738 -0.044 0.000 1.192 220 Q HN 0.828 nan 8.270 nan 0.000 0.410 221 H N 1.779 120.885 119.070 0.060 0.000 2.864 221 H HA 0.624 5.196 4.556 0.026 0.000 0.354 221 H C -0.772 174.617 175.328 0.102 0.000 1.208 221 H CA -0.645 55.450 56.048 0.079 0.000 1.191 221 H CB 1.461 31.277 29.762 0.089 0.000 1.889 221 H HN 0.523 nan 8.280 nan 0.000 0.574 222 I N -0.068 120.666 120.570 0.275 0.000 2.785 222 I HA 0.274 4.460 4.170 0.026 0.000 0.302 222 I C -1.425 174.893 176.117 0.335 0.000 1.069 222 I CA -0.766 60.681 61.300 0.245 0.000 1.045 222 I CB 2.539 40.638 38.000 0.165 0.000 1.236 222 I HN 0.476 nan 8.210 nan 0.000 0.429 223 W N 4.989 126.368 121.300 0.131 0.000 2.900 223 W HA 0.488 5.164 4.660 0.026 0.000 0.336 223 W C -1.385 175.240 176.519 0.176 0.000 1.064 223 W CA -0.194 57.247 57.345 0.161 0.000 1.237 223 W CB 1.465 31.008 29.460 0.139 0.000 1.391 223 W HN 0.477 nan 8.180 nan 0.000 0.468 224 E N 4.102 124.144 120.200 -0.262 0.000 2.265 224 E HA 0.543 4.909 4.350 0.026 0.000 0.262 224 E C -1.357 174.944 176.600 -0.497 0.000 0.889 224 E CA -0.965 55.281 56.400 -0.256 0.000 0.789 224 E CB 1.925 31.590 29.700 -0.058 0.000 1.221 224 E HN 0.133 nan 8.360 nan 0.000 0.414 225 S N 2.140 117.548 115.700 -0.487 0.000 2.526 225 S HA 0.284 4.770 4.470 0.026 0.000 0.293 225 S C -0.964 173.698 174.600 0.103 0.000 1.092 225 S CA -0.741 57.302 58.200 -0.260 0.000 0.980 225 S CB 1.113 64.091 63.200 -0.370 0.000 1.048 225 S HN 0.603 nan 8.310 nan 0.000 0.483 226 D N 2.169 122.591 120.400 0.035 0.000 2.895 226 D HA 0.188 4.843 4.640 0.026 0.000 0.258 226 D C 0.995 177.235 176.300 -0.099 0.000 1.311 226 D CA 0.309 54.349 54.000 0.067 0.000 0.843 226 D CB -0.504 40.306 40.800 0.016 0.000 1.055 226 D HN 0.746 nan 8.370 nan 0.000 0.486 227 S N -0.991 114.454 115.700 -0.426 0.000 2.675 227 S HA -0.379 4.107 4.470 0.026 0.000 0.258 227 S C 0.905 175.381 174.600 -0.207 0.000 1.282 227 S CA 1.548 59.295 58.200 -0.756 0.000 1.471 227 S CB -1.932 60.758 63.200 -0.850 0.000 1.848 227 S HN 0.411 nan 8.310 nan 0.000 0.655 228 N N 2.188 120.829 118.700 -0.098 0.000 2.646 228 N HA 0.249 5.005 4.740 0.026 0.000 0.214 228 N C 0.220 175.750 175.510 0.034 0.000 1.042 228 N CA 1.140 54.176 53.050 -0.023 0.000 0.925 228 N CB 0.128 38.599 38.487 -0.026 0.000 1.383 228 N HN 0.997 nan 8.380 nan 0.000 0.439 229 E N 0.306 120.516 120.200 0.017 0.000 2.266 229 E HA 0.451 4.817 4.350 0.026 0.000 0.268 229 E C -1.117 175.486 176.600 0.005 0.000 0.879 229 E CA -0.946 55.471 56.400 0.027 0.000 0.762 229 E CB 2.012 31.677 29.700 -0.059 0.000 1.199 229 E HN 0.121 nan 8.360 nan 0.000 0.422 230 F N -0.028 119.823 119.950 -0.165 0.000 2.594 230 F HA 0.811 5.353 4.527 0.026 0.000 0.335 230 F C -0.769 174.878 175.800 -0.256 0.000 1.058 230 F CA -0.940 56.852 58.000 -0.347 0.000 0.981 230 F CB 2.047 40.821 39.000 -0.378 0.000 1.289 230 F HN 0.502 nan 8.300 nan 0.000 0.490 231 S N 0.517 116.028 115.700 -0.314 0.000 2.603 231 S HA 0.602 5.088 4.470 0.026 0.000 0.274 231 S C -1.639 172.940 174.600 -0.036 0.000 1.168 231 S CA -0.765 57.293 58.200 -0.237 0.000 0.963 231 S CB 0.959 64.046 63.200 -0.189 0.000 1.078 231 S HN 0.768 nan 8.310 nan 0.000 0.477 232 V N 4.867 124.833 119.914 0.087 0.000 2.240 232 V HA 0.375 4.510 4.120 0.026 0.000 0.265 232 V C 0.428 176.612 176.094 0.150 0.000 1.073 232 V CA -0.637 61.782 62.300 0.199 0.000 0.857 232 V CB -0.434 31.559 31.823 0.283 0.000 1.114 232 V HN 0.915 nan 8.190 nan 0.000 0.469 233 I N 1.230 121.889 120.570 0.148 0.000 2.934 233 I HA 0.919 5.105 4.170 0.026 0.000 0.315 233 I C 0.571 176.826 176.117 0.230 0.000 0.997 233 I CA -0.554 60.832 61.300 0.143 0.000 1.184 233 I CB 1.246 39.295 38.000 0.081 0.000 1.400 233 I HN 0.419 nan 8.210 nan 0.000 0.549 234 A N 1.816 124.738 122.820 0.170 0.000 2.286 234 A HA 0.269 4.605 4.320 0.026 0.000 0.286 234 A C -0.531 177.058 177.584 0.008 0.000 1.097 234 A CA -0.359 51.713 52.037 0.059 0.000 0.821 234 A CB 0.475 19.474 19.000 -0.000 0.000 1.076 234 A HN 0.803 nan 8.150 nan 0.000 0.490 235 D N 1.115 121.480 120.400 -0.057 0.000 2.316 235 D HA 0.374 5.029 4.640 0.026 0.000 0.245 235 D C -1.709 174.574 176.300 -0.028 0.000 1.171 235 D CA -1.721 52.266 54.000 -0.021 0.000 0.856 235 D CB 1.219 42.006 40.800 -0.022 0.000 1.090 235 D HN 0.119 nan 8.370 nan 0.000 0.476 236 P HA 0.021 nan 4.420 nan 0.000 0.230 236 P C 0.850 178.142 177.300 -0.014 0.000 1.158 236 P CA 0.668 63.762 63.100 -0.011 0.000 0.769 236 P CB 0.352 32.050 31.700 -0.003 0.000 0.807 237 R N -1.403 119.089 120.500 -0.014 0.000 2.246 237 R HA 0.310 4.665 4.340 0.026 0.000 0.199 237 R C 1.345 177.632 176.300 -0.022 0.000 0.984 237 R CA 0.641 56.731 56.100 -0.016 0.000 1.015 237 R CB -0.264 30.028 30.300 -0.013 0.000 0.930 237 R HN 0.178 nan 8.270 nan 0.000 0.475 238 G N 1.616 110.398 108.800 -0.030 0.000 2.484 238 G HA2 -0.304 3.672 3.960 0.026 0.000 0.225 238 G HA3 -0.304 3.672 3.960 0.026 0.000 0.225 238 G C -0.789 174.089 174.900 -0.037 0.000 1.250 238 G CA -0.216 44.861 45.100 -0.038 0.000 0.926 238 G HN 0.321 nan 8.290 nan 0.000 0.581 239 N N 1.604 120.285 118.700 -0.031 0.000 2.719 239 N HA 0.405 5.161 4.740 0.026 0.000 0.243 239 N C 1.514 177.011 175.510 -0.021 0.000 1.104 239 N CA 0.922 53.957 53.050 -0.026 0.000 0.981 239 N CB 0.331 38.804 38.487 -0.023 0.000 1.290 239 N HN 0.954 nan 8.380 nan 0.000 0.513 240 T N -0.563 113.979 114.554 -0.020 0.000 3.060 240 T HA 0.154 4.520 4.350 0.026 0.000 0.249 240 T C 1.423 176.109 174.700 -0.023 0.000 1.079 240 T CA 0.213 62.300 62.100 -0.022 0.000 1.013 240 T CB -0.007 68.847 68.868 -0.024 0.000 0.975 240 T HN 0.328 nan 8.240 nan 0.000 0.518 241 L N -0.139 121.072 121.223 -0.020 0.000 2.575 241 L HA 0.448 4.803 4.340 0.026 0.000 0.228 241 L C 2.400 179.253 176.870 -0.027 0.000 1.075 241 L CA 0.505 55.331 54.840 -0.023 0.000 0.867 241 L CB -0.275 41.775 42.059 -0.014 0.000 1.097 241 L HN 0.531 nan 8.230 nan 0.000 0.485 242 G N 0.992 109.778 108.800 -0.024 0.000 3.444 242 G HA2 -0.340 3.635 3.960 0.026 0.000 0.222 242 G HA3 -0.340 3.635 3.960 0.026 0.000 0.222 242 G C 0.571 175.451 174.900 -0.033 0.000 1.358 242 G CA 0.441 45.524 45.100 -0.028 0.000 0.880 242 G HN 0.321 nan 8.290 nan 0.000 0.555 243 R N -0.061 120.417 120.500 -0.037 0.000 2.808 243 R HA 0.543 4.898 4.340 0.026 0.000 0.254 243 R C -0.042 176.233 176.300 -0.041 0.000 1.145 243 R CA 0.708 56.782 56.100 -0.043 0.000 1.066 243 R CB 0.636 30.895 30.300 -0.068 0.000 1.268 243 R HN 2.249 nan 8.270 nan 0.000 0.447 244 G N 1.053 109.838 108.800 -0.025 0.000 2.315 244 G HA2 0.084 4.059 3.960 0.026 0.000 0.296 244 G HA3 0.084 4.059 3.960 0.026 0.000 0.296 244 G C -1.226 173.667 174.900 -0.012 0.000 1.289 244 G CA -0.271 44.810 45.100 -0.030 0.000 0.996 244 G HN 0.853 nan 8.290 nan 0.000 0.487 245 T N -2.888 111.655 114.554 -0.018 0.000 2.903 245 T HA 0.780 5.145 4.350 0.026 0.000 0.299 245 T C -0.697 174.014 174.700 0.018 0.000 1.093 245 T CA 0.014 62.115 62.100 0.002 0.000 1.002 245 T CB 2.273 71.132 68.868 -0.015 0.000 1.127 245 T HN 1.105 nan 8.240 nan 0.000 0.488 246 T N 2.403 116.988 114.554 0.051 0.000 2.840 246 T HA 0.515 4.881 4.350 0.026 0.000 0.287 246 T C -0.268 174.506 174.700 0.123 0.000 0.991 246 T CA -0.540 61.611 62.100 0.085 0.000 0.964 246 T CB 0.417 69.337 68.868 0.086 0.000 0.954 246 T HN 0.629 nan 8.240 nan 0.000 0.438 247 I N 3.598 124.245 120.570 0.129 0.000 2.307 247 I HA 0.224 4.410 4.170 0.026 0.000 0.287 247 I C 0.418 176.605 176.117 0.116 0.000 1.054 247 I CA -0.432 60.950 61.300 0.137 0.000 1.218 247 I CB 0.689 38.766 38.000 0.129 0.000 1.398 247 I HN 0.475 nan 8.210 nan 0.000 0.475 248 T N 7.573 122.198 114.554 0.119 0.000 2.743 248 T HA 0.494 4.860 4.350 0.026 0.000 0.293 248 T C 0.006 174.674 174.700 -0.053 0.000 0.945 248 T CA -0.315 61.796 62.100 0.018 0.000 1.030 248 T CB 0.564 69.494 68.868 0.104 0.000 0.912 248 T HN 0.287 nan 8.240 nan 0.000 0.483 249 L N 3.553 124.695 121.223 -0.136 0.000 2.296 249 L HA 0.509 4.864 4.340 0.026 0.000 0.286 249 L C -0.229 176.548 176.870 -0.156 0.000 1.023 249 L CA -1.166 53.577 54.840 -0.160 0.000 0.812 249 L CB 1.583 43.534 42.059 -0.180 0.000 1.223 249 L HN 0.327 nan 8.230 nan 0.000 0.421 250 V N 4.845 124.683 119.914 -0.126 0.000 2.322 250 V HA 0.155 4.291 4.120 0.026 0.000 0.258 250 V C 0.389 176.425 176.094 -0.098 0.000 1.074 250 V CA -0.502 61.743 62.300 -0.091 0.000 0.909 250 V CB 0.796 32.588 31.823 -0.051 0.000 1.090 250 V HN 0.418 nan 8.190 nan 0.000 0.486 251 L N 5.360 126.527 121.223 -0.094 0.000 2.483 251 L HA 0.197 4.553 4.340 0.026 0.000 0.276 251 L C 0.834 177.671 176.870 -0.054 0.000 1.213 251 L CA 0.575 55.361 54.840 -0.089 0.000 0.843 251 L CB 0.051 42.080 42.059 -0.050 0.000 1.107 251 L HN 0.527 nan 8.230 nan 0.000 0.487 252 K N 1.866 122.233 120.400 -0.054 0.000 2.219 252 K HA 0.056 4.392 4.320 0.026 0.000 0.258 252 K C 1.121 177.715 176.600 -0.010 0.000 1.008 252 K CA -0.180 56.090 56.287 -0.028 0.000 0.928 252 K CB 0.528 33.012 32.500 -0.028 0.000 0.983 252 K HN 0.690 nan 8.250 nan 0.000 0.484 253 E N 1.340 121.536 120.200 -0.005 0.000 2.204 253 E HA -0.221 4.145 4.350 0.026 0.000 0.195 253 E C 0.701 177.304 176.600 0.005 0.000 0.990 253 E CA 1.054 57.453 56.400 -0.000 0.000 0.821 253 E CB 0.119 29.818 29.700 -0.002 0.000 0.750 253 E HN 0.436 nan 8.360 nan 0.000 0.477 254 E N 1.612 121.817 120.200 0.009 0.000 2.014 254 E HA -0.016 4.349 4.350 0.026 0.000 0.190 254 E C 1.397 178.019 176.600 0.035 0.000 0.980 254 E CA 1.157 57.568 56.400 0.017 0.000 0.807 254 E CB -0.302 29.409 29.700 0.018 0.000 0.770 254 E HN 0.330 nan 8.360 nan 0.000 0.451 255 A N 2.001 124.857 122.820 0.059 0.000 3.033 255 A HA 0.097 4.433 4.320 0.026 0.000 0.250 255 A C 1.341 179.020 177.584 0.157 0.000 1.633 255 A CA 0.345 52.473 52.037 0.152 0.000 1.290 255 A CB -0.763 18.327 19.000 0.150 0.000 1.048 255 A HN 0.173 nan 8.150 nan 0.000 0.648 256 S N -1.411 114.327 115.700 0.063 0.000 2.535 256 S HA -0.028 4.457 4.470 0.026 0.000 0.214 256 S C 1.138 175.749 174.600 0.017 0.000 0.980 256 S CA 0.692 58.919 58.200 0.046 0.000 0.907 256 S CB -0.066 63.145 63.200 0.017 0.000 0.790 256 S HN 0.501 nan 8.310 nan 0.000 0.510 257 D N 0.997 121.350 120.400 -0.078 0.000 2.350 257 D HA -0.072 4.583 4.640 0.026 0.000 0.216 257 D C 0.619 176.790 176.300 -0.214 0.000 0.968 257 D CA 0.685 54.574 54.000 -0.185 0.000 0.894 257 D CB -0.381 40.239 40.800 -0.300 0.000 0.909 257 D HN 0.572 nan 8.370 nan 0.000 0.520 258 Y N -0.318 120.018 120.300 0.059 0.000 2.578 258 Y HA 0.175 4.741 4.550 0.026 0.000 0.297 258 Y C 1.704 177.666 175.900 0.103 0.000 1.176 258 Y CA 0.217 58.383 58.100 0.110 0.000 1.315 258 Y CB -0.054 38.491 38.460 0.142 0.000 1.031 258 Y HN 0.044 nan 8.280 nan 0.000 0.524 259 L N -0.583 120.735 121.223 0.158 0.000 2.375 259 L HA 0.020 4.376 4.340 0.026 0.000 0.215 259 L C 1.045 177.987 176.870 0.121 0.000 1.108 259 L CA 0.248 55.164 54.840 0.128 0.000 0.830 259 L CB 0.020 42.128 42.059 0.082 0.000 0.959 259 L HN 0.101 nan 8.230 nan 0.000 0.457 260 E N 1.449 121.704 120.200 0.091 0.000 2.351 260 E HA -0.085 4.281 4.350 0.026 0.000 0.266 260 E C 1.048 177.714 176.600 0.110 0.000 1.031 260 E CA -0.155 56.293 56.400 0.081 0.000 0.911 260 E CB 1.036 30.757 29.700 0.035 0.000 0.986 260 E HN 0.206 nan 8.360 nan 0.000 0.446 261 L N 4.901 126.199 121.223 0.126 0.000 2.141 261 L HA -0.145 4.210 4.340 0.026 0.000 0.209 261 L C 1.727 178.654 176.870 0.095 0.000 1.094 261 L CA 1.581 56.506 54.840 0.141 0.000 0.763 261 L CB -0.031 42.134 42.059 0.176 0.000 0.908 261 L HN 0.669 nan 8.230 nan 0.000 0.437 262 D N -0.960 119.478 120.400 0.064 0.000 2.144 262 D HA -0.158 4.497 4.640 0.026 0.000 0.200 262 D C 1.916 178.241 176.300 0.041 0.000 0.978 262 D CA 1.679 55.702 54.000 0.038 0.000 0.833 262 D CB 0.183 40.996 40.800 0.021 0.000 0.961 262 D HN 0.302 nan 8.370 nan 0.000 0.470 263 T N 0.200 114.783 114.554 0.049 0.000 2.851 263 T HA 0.036 4.401 4.350 0.026 0.000 0.262 263 T C 2.082 176.839 174.700 0.094 0.000 1.043 263 T CA 0.240 62.370 62.100 0.051 0.000 1.140 263 T CB -0.075 68.805 68.868 0.019 0.000 0.872 263 T HN 0.174 nan 8.240 nan 0.000 0.446 264 I N 0.719 121.366 120.570 0.128 0.000 2.493 264 I HA -0.157 4.028 4.170 0.026 0.000 0.254 264 I C 2.171 178.364 176.117 0.126 0.000 1.160 264 I CA 1.292 62.692 61.300 0.166 0.000 1.445 264 I CB -0.025 38.095 38.000 0.201 0.000 1.086 264 I HN 0.186 nan 8.210 nan 0.000 0.433 265 K N 0.554 121.012 120.400 0.097 0.000 2.057 265 K HA -0.159 4.177 4.320 0.026 0.000 0.207 265 K C 1.640 178.264 176.600 0.040 0.000 1.049 265 K CA 1.850 58.179 56.287 0.070 0.000 0.931 265 K CB -0.170 32.360 32.500 0.050 0.000 0.714 265 K HN 0.339 nan 8.250 nan 0.000 0.440 266 N N 0.747 119.466 118.700 0.031 0.000 2.331 266 N HA -0.104 4.652 4.740 0.026 0.000 0.180 266 N C 1.446 176.952 175.510 -0.008 0.000 1.019 266 N CA 0.489 53.539 53.050 -0.000 0.000 0.881 266 N CB -0.086 38.398 38.487 -0.003 0.000 0.972 266 N HN -0.002 nan 8.380 nan 0.000 0.435 267 L N 0.623 121.876 121.223 0.049 0.000 2.141 267 L HA -0.027 4.329 4.340 0.026 0.000 0.209 267 L C 1.857 178.776 176.870 0.081 0.000 1.094 267 L CA 0.998 55.891 54.840 0.089 0.000 0.763 267 L CB -0.310 41.861 42.059 0.187 0.000 0.908 267 L HN 0.183 nan 8.230 nan 0.000 0.437 268 V N -4.510 115.439 119.914 0.058 0.000 2.878 268 V HA -0.051 4.085 4.120 0.026 0.000 0.250 268 V C 2.241 178.331 176.094 -0.007 0.000 1.075 268 V CA 0.926 63.254 62.300 0.048 0.000 1.096 268 V CB -0.801 31.055 31.823 0.054 0.000 0.724 268 V HN 0.322 nan 8.190 nan 0.000 0.467 269 K N 0.731 121.108 120.400 -0.038 0.000 2.283 269 K HA -0.077 4.259 4.320 0.026 0.000 0.202 269 K C 2.165 178.686 176.600 -0.132 0.000 1.048 269 K CA 1.434 57.672 56.287 -0.081 0.000 0.948 269 K CB -0.076 32.380 32.500 -0.073 0.000 0.742 269 K HN 0.591 nan 8.250 nan 0.000 0.458 270 K N 0.050 120.340 120.400 -0.183 0.000 2.078 270 K HA -0.050 4.286 4.320 0.026 0.000 0.203 270 K C 0.925 177.327 176.600 -0.331 0.000 1.043 270 K CA 0.878 56.965 56.287 -0.333 0.000 0.960 270 K CB 0.142 32.311 32.500 -0.553 0.000 0.761 270 K HN 0.023 nan 8.250 nan 0.000 0.448 271 Y N 0.706 120.987 120.300 -0.030 0.000 2.462 271 Y HA 0.115 4.681 4.550 0.026 0.000 0.293 271 Y C 0.687 176.580 175.900 -0.012 0.000 1.195 271 Y CA 0.005 58.093 58.100 -0.021 0.000 1.276 271 Y CB 0.515 38.944 38.460 -0.051 0.000 1.082 271 Y HN 0.087 nan 8.280 nan 0.000 0.514 272 S N -2.077 113.657 115.700 0.057 0.000 2.901 272 S HA 0.132 4.617 4.470 0.026 0.000 0.248 272 S C 0.893 175.442 174.600 -0.085 0.000 1.021 272 S CA -0.574 57.642 58.200 0.026 0.000 1.090 272 S CB 0.113 63.325 63.200 0.020 0.000 1.039 272 S HN 0.141 nan 8.310 nan 0.000 0.514 273 Q N 0.475 120.168 119.800 -0.179 0.000 2.297 273 Q HA 0.168 4.524 4.340 0.026 0.000 0.204 273 Q C -0.173 175.342 176.000 -0.808 0.000 0.962 273 Q CA 1.140 56.627 55.803 -0.528 0.000 0.879 273 Q CB -0.266 28.047 28.738 -0.708 0.000 0.947 273 Q HN 0.821 nan 8.270 nan 0.000 0.462 274 F N -0.588 119.386 119.950 0.040 0.000 2.791 274 F HA 0.267 4.810 4.527 0.026 0.000 0.316 274 F C 0.209 176.046 175.800 0.061 0.000 1.134 274 F CA -0.608 57.430 58.000 0.063 0.000 1.222 274 F CB 0.810 39.962 39.000 0.254 0.000 1.034 274 F HN -0.170 nan 8.300 nan 0.000 0.516 275 I N 1.764 122.407 120.570 0.120 0.000 2.371 275 I HA 0.135 4.321 4.170 0.026 0.000 0.290 275 I C 0.153 176.283 176.117 0.021 0.000 1.028 275 I CA 0.061 61.431 61.300 0.117 0.000 1.345 275 I CB 0.657 38.726 38.000 0.115 0.000 1.407 275 I HN 0.136 nan 8.210 nan 0.000 0.501 276 N N 6.846 125.527 118.700 -0.031 0.000 2.558 276 N HA 0.269 5.025 4.740 0.026 0.000 0.281 276 N C -1.030 174.188 175.510 -0.486 0.000 1.219 276 N CA 0.093 53.001 53.050 -0.237 0.000 0.942 276 N CB 0.159 38.492 38.487 -0.256 0.000 1.241 276 N HN 0.302 nan 8.380 nan 0.000 0.511 277 F N 0.087 120.026 119.950 -0.020 0.000 2.591 277 F HA 0.410 4.953 4.527 0.026 0.000 0.309 277 F C -2.185 173.570 175.800 -0.075 0.000 1.098 277 F CA -2.394 55.591 58.000 -0.024 0.000 0.937 277 F CB 2.001 40.999 39.000 -0.004 0.000 1.250 277 F HN -0.152 nan 8.300 nan 0.000 0.447 278 P HA 0.130 nan 4.420 nan 0.000 0.267 278 P C -0.786 176.393 177.300 -0.202 0.000 1.209 278 P CA 0.221 63.236 63.100 -0.141 0.000 0.763 278 P CB 0.254 31.898 31.700 -0.095 0.000 0.816 279 I N 4.649 125.028 120.570 -0.319 0.000 2.362 279 I HA 0.329 4.515 4.170 0.026 0.000 0.289 279 I C -0.177 175.772 176.117 -0.279 0.000 0.994 279 I CA -0.884 60.311 61.300 -0.175 0.000 1.158 279 I CB 0.473 38.437 38.000 -0.059 0.000 1.315 279 I HN 0.335 nan 8.210 nan 0.000 0.451 280 Y N 4.749 125.105 120.300 0.093 0.000 2.485 280 Y HA 0.650 5.216 4.550 0.026 0.000 0.345 280 Y C 0.260 176.387 175.900 0.378 0.000 0.998 280 Y CA -1.086 57.147 58.100 0.221 0.000 1.059 280 Y CB 2.248 40.826 38.460 0.196 0.000 1.234 280 Y HN 0.392 nan 8.280 nan 0.000 0.461 281 V N -1.116 119.155 119.914 0.594 0.000 2.735 281 V HA 0.417 4.553 4.120 0.026 0.000 0.310 281 V C -0.951 175.470 176.094 0.546 0.000 1.061 281 V CA -1.256 61.367 62.300 0.538 0.000 0.913 281 V CB 2.047 34.063 31.823 0.322 0.000 1.005 281 V HN 0.963 nan 8.190 nan 0.000 0.428 282 W N 4.080 125.527 121.300 0.246 0.000 2.605 282 W HA 0.559 5.234 4.660 0.026 0.000 0.327 282 W C -0.412 176.237 176.519 0.216 0.000 1.332 282 W CA 0.545 57.890 57.345 -0.000 0.000 1.403 282 W CB 1.129 30.488 29.460 -0.168 0.000 1.452 282 W HN 0.858 nan 8.180 nan 0.000 0.503 283 S N 2.564 118.181 115.700 -0.138 0.000 2.851 283 S HA 0.637 5.122 4.470 0.026 0.000 0.313 283 S C -0.488 173.757 174.600 -0.591 0.000 1.163 283 S CA -0.628 57.451 58.200 -0.202 0.000 0.850 283 S CB 2.060 65.195 63.200 -0.108 0.000 1.245 283 S HN 0.469 nan 8.310 nan 0.000 0.558 284 S N -1.091 114.175 115.700 -0.723 0.000 2.688 284 S HA 0.970 5.456 4.470 0.026 0.000 0.275 284 S C -0.593 173.709 174.600 -0.496 0.000 1.175 284 S CA -0.399 57.325 58.200 -0.794 0.000 0.818 284 S CB 1.030 63.359 63.200 -1.452 0.000 1.157 284 S HN 1.089 nan 8.310 nan 0.000 0.482 285 K N -0.316 119.839 120.400 -0.408 0.000 2.126 285 K HA 0.960 5.296 4.320 0.026 0.000 0.245 285 K C -0.193 176.269 176.600 -0.230 0.000 1.068 285 K CA -0.478 55.651 56.287 -0.263 0.000 0.877 285 K CB 0.681 33.068 32.500 -0.189 0.000 1.406 285 K HN 0.976 nan 8.250 nan 0.000 0.490 331 W N 2.969 124.076 121.300 -0.321 0.000 2.266 331 W HA 0.673 5.348 4.660 0.026 0.000 0.317 331 W C 0.416 176.346 176.519 -0.981 0.000 1.310 331 W CA 0.689 57.618 57.345 -0.694 0.000 1.207 331 W CB 0.686 29.758 29.460 -0.646 0.000 1.199 331 W HN 0.624 nan 8.180 nan 0.000 0.544 332 D N 1.227 121.016 120.400 -1.019 0.000 2.710 332 D HA 0.238 4.893 4.640 0.026 0.000 0.276 332 D C -1.673 174.228 176.300 -0.665 0.000 1.267 332 D CA -1.173 52.306 54.000 -0.868 0.000 0.772 332 D CB 0.599 41.207 40.800 -0.320 0.000 1.299 332 D HN 0.212 nan 8.370 nan 0.000 0.421 333 W N 1.175 122.422 121.300 -0.088 0.000 2.190 333 W HA 0.404 5.080 4.660 0.026 0.000 0.330 333 W C 0.543 177.152 176.519 0.150 0.000 1.299 333 W CA -0.143 57.263 57.345 0.102 0.000 1.215 333 W CB 0.464 29.924 29.460 -0.000 0.000 1.147 333 W HN 0.007 nan 8.180 nan 0.000 0.563 334 E N 2.495 122.989 120.200 0.490 0.000 2.234 334 E HA 0.312 4.678 4.350 0.026 0.000 0.266 334 E C -0.934 175.851 176.600 0.308 0.000 0.877 334 E CA -1.033 55.558 56.400 0.318 0.000 0.758 334 E CB 1.800 31.581 29.700 0.135 0.000 1.170 334 E HN 0.252 nan 8.360 nan 0.000 0.415 335 L N 3.764 125.087 121.223 0.167 0.000 2.410 335 L HA 0.107 4.462 4.340 0.026 0.000 0.273 335 L C 0.978 177.810 176.870 -0.064 0.000 1.144 335 L CA 0.224 55.002 54.840 -0.105 0.000 0.863 335 L CB 0.381 42.363 42.059 -0.128 0.000 1.140 335 L HN 0.620 nan 8.230 nan 0.000 0.463 336 M N 2.247 121.790 119.600 -0.096 0.000 2.337 336 M HA 0.140 4.635 4.480 0.026 0.000 0.256 336 M C 0.210 176.452 176.300 -0.097 0.000 1.075 336 M CA 0.414 55.678 55.300 -0.061 0.000 1.024 336 M CB -0.197 32.390 32.600 -0.021 0.000 1.429 336 M HN 0.569 nan 8.290 nan 0.000 0.497 337 N N 0.997 119.613 118.700 -0.140 0.000 2.269 337 N HA 0.168 4.923 4.740 0.026 0.000 0.304 337 N C -1.772 173.644 175.510 -0.156 0.000 1.072 337 N CA -0.169 52.793 53.050 -0.148 0.000 0.802 337 N CB 2.305 40.706 38.487 -0.144 0.000 1.348 337 N HN -0.151 nan 8.380 nan 0.000 0.484 338 D N 3.165 123.467 120.400 -0.162 0.000 2.349 338 D HA 0.190 4.845 4.640 0.026 0.000 0.232 338 D C 1.080 177.269 176.300 -0.185 0.000 1.071 338 D CA -0.602 53.300 54.000 -0.163 0.000 0.832 338 D CB 0.992 41.692 40.800 -0.165 0.000 1.086 338 D HN 0.593 nan 8.370 nan 0.000 0.504 339 I N 0.856 121.322 120.570 -0.173 0.000 3.793 339 I HA 0.232 4.418 4.170 0.026 0.000 0.315 339 I C 0.762 176.731 176.117 -0.248 0.000 1.275 339 I CA -0.414 60.768 61.300 -0.198 0.000 1.214 339 I CB -0.054 37.844 38.000 -0.170 0.000 1.018 339 I HN 0.044 nan 8.210 nan 0.000 0.439 340 K N 3.827 124.081 120.400 -0.244 0.000 2.402 340 K HA 0.276 4.612 4.320 0.026 0.000 0.285 340 K C -2.167 174.179 176.600 -0.424 0.000 1.054 340 K CA -1.584 54.530 56.287 -0.287 0.000 1.001 340 K CB 0.413 32.777 32.500 -0.226 0.000 0.946 340 K HN 0.071 nan 8.250 nan 0.000 0.473 341 P HA -0.056 nan 4.420 nan 0.000 0.269 341 P C 0.665 177.359 177.300 -1.010 0.000 1.215 341 P CA -0.078 62.362 63.100 -1.100 0.000 0.780 341 P CB 0.589 31.208 31.700 -1.802 0.000 0.898 342 I N 1.704 121.673 120.570 -1.002 0.000 2.286 342 I HA -0.182 4.003 4.170 0.026 0.000 0.248 342 I C 1.300 177.032 176.117 -0.642 0.000 1.115 342 I CA 1.130 62.018 61.300 -0.686 0.000 1.392 342 I CB -0.158 37.486 38.000 -0.594 0.000 1.065 342 I HN 0.475 nan 8.210 nan 0.000 0.418 343 W N 0.570 121.574 121.300 -0.494 0.000 2.699 343 W HA -0.011 4.665 4.660 0.026 0.000 0.249 343 W C 1.683 178.180 176.519 -0.036 0.000 1.280 343 W CA 0.033 57.163 57.345 -0.358 0.000 1.345 343 W CB -0.846 28.443 29.460 -0.285 0.000 1.128 343 W HN 0.049 nan 8.180 nan 0.000 0.642 344 Q N 1.159 120.765 119.800 -0.322 0.000 2.360 344 Q HA 0.181 4.537 4.340 0.026 0.000 0.202 344 Q C 0.328 176.275 176.000 -0.087 0.000 0.915 344 Q CA 0.459 56.178 55.803 -0.141 0.000 0.943 344 Q CB -0.005 28.573 28.738 -0.266 0.000 1.064 344 Q HN 0.425 nan 8.270 nan 0.000 0.511 345 R N 1.240 121.687 120.500 -0.088 0.000 2.500 345 R HA 0.300 4.656 4.340 0.026 0.000 0.275 345 R C -2.304 174.043 176.300 0.079 0.000 1.051 345 R CA -1.846 54.226 56.100 -0.046 0.000 1.088 345 R CB 0.038 30.269 30.300 -0.114 0.000 1.063 345 R HN -0.118 nan 8.270 nan 0.000 0.511 346 P HA -0.027 nan 4.420 nan 0.000 0.262 346 P C 0.087 177.452 177.300 0.109 0.000 1.182 346 P CA 0.446 63.573 63.100 0.045 0.000 0.761 346 P CB 0.710 32.421 31.700 0.018 0.000 0.795 347 S N 2.759 118.511 115.700 0.087 0.000 2.381 347 S HA -0.255 4.230 4.470 0.026 0.000 0.230 347 S C 1.531 176.273 174.600 0.237 0.000 1.052 347 S CA 1.585 59.888 58.200 0.171 0.000 1.068 347 S CB -0.363 62.859 63.200 0.037 0.000 0.918 347 S HN 0.576 nan 8.310 nan 0.000 0.448 348 K N 0.600 121.084 120.400 0.140 0.000 2.393 348 K HA 0.124 4.460 4.320 0.026 0.000 0.193 348 K C 1.423 178.087 176.600 0.106 0.000 1.026 348 K CA 0.154 56.522 56.287 0.135 0.000 1.064 348 K CB 0.132 32.686 32.500 0.090 0.000 0.833 348 K HN 0.347 nan 8.250 nan 0.000 0.521 349 E N 0.287 120.535 120.200 0.079 0.000 2.427 349 E HA -0.027 4.339 4.350 0.026 0.000 0.196 349 E C -0.357 176.256 176.600 0.021 0.000 1.028 349 E CA 0.263 56.684 56.400 0.036 0.000 0.864 349 E CB 0.541 30.245 29.700 0.006 0.000 0.813 349 E HN -0.007 nan 8.360 nan 0.000 0.514 350 V N 3.237 123.180 119.914 0.048 0.000 2.364 350 V HA 0.072 4.207 4.120 0.026 0.000 0.272 350 V C 0.307 176.457 176.094 0.093 0.000 1.036 350 V CA -0.526 61.744 62.300 -0.049 0.000 0.880 350 V CB 1.221 32.865 31.823 -0.298 0.000 0.991 350 V HN 0.029 nan 8.190 nan 0.000 0.460 351 E N 2.603 122.840 120.200 0.061 0.000 2.392 351 E HA 0.039 4.405 4.350 0.026 0.000 0.259 351 E C 0.733 177.498 176.600 0.275 0.000 1.108 351 E CA -0.204 56.289 56.400 0.155 0.000 0.916 351 E CB 1.068 30.826 29.700 0.096 0.000 0.989 351 E HN 0.714 nan 8.360 nan 0.000 0.432 352 D N 0.962 121.561 120.400 0.332 0.000 2.178 352 D HA -0.196 4.460 4.640 0.026 0.000 0.201 352 D C 1.328 177.809 176.300 0.301 0.000 0.980 352 D CA 1.257 55.503 54.000 0.411 0.000 0.842 352 D CB 0.104 41.097 40.800 0.323 0.000 0.948 352 D HN 0.439 nan 8.370 nan 0.000 0.472 353 D N 0.118 120.642 120.400 0.206 0.000 2.097 353 D HA -0.164 4.492 4.640 0.026 0.000 0.195 353 D C 1.746 178.149 176.300 0.173 0.000 0.989 353 D CA 1.219 55.317 54.000 0.164 0.000 0.827 353 D CB -0.095 40.774 40.800 0.116 0.000 0.966 353 D HN 0.377 nan 8.370 nan 0.000 0.456 354 E N -1.306 118.977 120.200 0.139 0.000 2.106 354 E HA -0.186 4.180 4.350 0.026 0.000 0.192 354 E C 2.100 178.787 176.600 0.144 0.000 0.984 354 E CA 0.694 57.177 56.400 0.138 0.000 0.806 354 E CB -0.256 29.441 29.700 -0.004 0.000 0.750 354 E HN 0.462 nan 8.360 nan 0.000 0.458 355 Y N 1.404 121.746 120.300 0.071 0.000 2.224 355 Y HA -0.152 4.414 4.550 0.027 0.000 0.289 355 Y C 2.128 178.111 175.900 0.138 0.000 1.146 355 Y CA 1.217 59.306 58.100 -0.018 0.000 1.182 355 Y CB 0.001 38.087 38.460 -0.624 0.000 0.983 355 Y HN -0.086 nan 8.280 nan 0.000 0.524 356 K N -0.655 119.906 120.400 0.268 0.000 2.116 356 K HA 0.010 4.346 4.320 0.026 0.000 0.203 356 K C 2.300 179.002 176.600 0.171 0.000 1.052 356 K CA 0.867 57.285 56.287 0.220 0.000 0.952 356 K CB -0.230 32.388 32.500 0.197 0.000 0.729 356 K HN 0.210 nan 8.250 nan 0.000 0.446 357 A N 0.845 123.784 122.820 0.199 0.000 2.015 357 A HA -0.115 4.221 4.320 0.026 0.000 0.219 357 A C 1.880 179.517 177.584 0.088 0.000 1.163 357 A CA 0.835 53.002 52.037 0.217 0.000 0.646 357 A CB -0.543 18.663 19.000 0.343 0.000 0.806 357 A HN 0.378 nan 8.150 nan 0.000 0.448 358 F N -1.481 118.300 119.950 -0.281 0.000 2.234 358 F HA -0.085 4.458 4.527 0.026 0.000 0.296 358 F C 2.052 177.703 175.800 -0.248 0.000 1.089 358 F CA 1.502 59.033 58.000 -0.781 0.000 1.343 358 F CB -0.181 38.431 39.000 -0.646 0.000 1.040 358 F HN 0.330 nan 8.300 nan 0.000 0.498 359 Y N 1.759 121.764 120.300 -0.492 0.000 2.224 359 Y HA -0.178 4.388 4.550 0.026 0.000 0.289 359 Y C 1.963 177.351 175.900 -0.853 0.000 1.146 359 Y CA 1.879 59.389 58.100 -0.983 0.000 1.182 359 Y CB -0.451 37.369 38.460 -1.067 0.000 0.983 359 Y HN 0.000 nan 8.280 nan 0.000 0.524 360 K N -0.432 119.645 120.400 -0.540 0.000 2.432 360 K HA -0.038 4.297 4.320 0.026 0.000 0.196 360 K C 2.150 178.516 176.600 -0.389 0.000 1.038 360 K CA 0.914 56.920 56.287 -0.469 0.000 0.986 360 K CB -0.070 32.326 32.500 -0.172 0.000 0.782 360 K HN 0.392 nan 8.250 nan 0.000 0.485 361 S N 0.645 116.137 115.700 -0.347 0.000 2.461 361 S HA -0.094 4.391 4.470 0.026 0.000 0.228 361 S C 1.580 176.107 174.600 -0.122 0.000 1.005 361 S CA 0.366 58.483 58.200 -0.139 0.000 0.942 361 S CB -0.333 62.859 63.200 -0.014 0.000 0.776 361 S HN 0.463 nan 8.310 nan 0.000 0.514 362 F N 1.279 120.962 119.950 -0.445 0.000 2.784 362 F HA 0.518 5.060 4.527 0.026 0.000 0.323 362 F C 1.484 177.048 175.800 -0.394 0.000 1.085 362 F CA -0.012 57.764 58.000 -0.373 0.000 1.196 362 F CB -0.177 38.609 39.000 -0.356 0.000 1.053 362 F HN 0.215 nan 8.300 nan 0.000 0.578 363 S N -0.130 114.984 115.700 -0.978 0.000 2.577 363 S HA 0.380 4.866 4.470 0.026 0.000 0.219 363 S C 0.865 175.185 174.600 -0.466 0.000 0.962 363 S CA 0.287 58.003 58.200 -0.805 0.000 0.921 363 S CB -0.864 61.606 63.200 -1.217 0.000 0.789 363 S HN 0.720 nan 8.310 nan 0.000 0.497 364 K N -0.317 119.866 120.400 -0.361 0.000 5.349 364 K HA 0.226 4.562 4.320 0.026 0.000 0.360 364 K C 0.492 176.979 176.600 -0.188 0.000 0.960 364 K CA 1.494 57.651 56.287 -0.217 0.000 1.134 364 K CB -2.989 29.418 32.500 -0.156 0.000 1.782 364 K HN 2.328 nan 8.250 nan 0.000 0.408 365 E N -1.828 118.267 120.200 -0.175 0.000 4.014 365 E HA 0.358 4.724 4.350 0.026 0.000 0.209 365 E C 0.771 177.292 176.600 -0.131 0.000 1.457 365 E CA 2.329 58.658 56.400 -0.119 0.000 2.314 365 E CB -2.395 27.265 29.700 -0.067 0.000 2.109 365 E HN 3.177 nan 8.360 nan 0.000 0.486 366 S N -0.750 114.910 115.700 -0.066 0.000 3.983 366 S HA 0.135 4.620 4.470 0.026 0.000 0.638 366 S C -0.448 174.153 174.600 0.001 0.000 1.663 366 S CA 1.758 59.938 58.200 -0.033 0.000 1.838 366 S CB -1.455 61.720 63.200 -0.043 0.000 0.328 366 S HN 2.556 nan 8.310 nan 0.000 1.784 367 D N 1.146 121.570 120.400 0.040 0.000 2.487 367 D HA 0.623 5.278 4.640 0.026 0.000 0.262 367 D C -0.411 175.967 176.300 0.129 0.000 1.130 367 D CA -0.487 53.555 54.000 0.069 0.000 1.038 367 D CB -0.130 40.704 40.800 0.058 0.000 1.142 367 D HN 0.511 nan 8.370 nan 0.000 0.575 368 D N 0.194 120.663 120.400 0.114 0.000 2.443 368 D HA 0.116 4.771 4.640 0.026 0.000 0.234 368 D C -1.831 174.487 176.300 0.030 0.000 1.172 368 D CA -0.343 53.723 54.000 0.111 0.000 0.878 368 D CB -0.246 40.617 40.800 0.107 0.000 1.204 368 D HN 0.274 nan 8.370 nan 0.000 0.453 369 P HA 0.077 nan 4.420 nan 0.000 0.279 369 P C 0.573 177.874 177.300 0.002 0.000 1.252 369 P CA -0.504 62.381 63.100 -0.357 0.000 0.811 369 P CB 0.983 32.220 31.700 -0.772 0.000 1.035 370 M N 0.756 120.403 119.600 0.078 0.000 2.132 370 M HA 0.024 4.520 4.480 0.026 0.000 0.263 370 M C 0.342 176.737 176.300 0.159 0.000 1.065 370 M CA 1.775 57.168 55.300 0.156 0.000 1.122 370 M CB -0.116 32.631 32.600 0.246 0.000 1.365 370 M HN 0.522 nan 8.290 nan 0.000 0.411 371 A N -1.257 121.671 122.820 0.179 0.000 2.610 371 A HA 0.582 4.918 4.320 0.026 0.000 0.291 371 A C -1.831 175.864 177.584 0.185 0.000 1.086 371 A CA -0.759 51.342 52.037 0.106 0.000 0.677 371 A CB 0.828 19.859 19.000 0.051 0.000 1.278 371 A HN 0.520 nan 8.150 nan 0.000 0.414 372 Y N -1.444 118.848 120.300 -0.013 0.000 2.655 372 Y HA 0.874 5.440 4.550 0.026 0.000 0.336 372 Y C -1.114 174.681 175.900 -0.174 0.000 1.154 372 Y CA -1.466 56.525 58.100 -0.182 0.000 1.055 372 Y CB 1.422 39.653 38.460 -0.381 0.000 1.295 372 Y HN 0.900 nan 8.280 nan 0.000 0.465 373 I N 1.744 122.343 120.570 0.048 0.000 2.680 373 I HA 0.326 4.512 4.170 0.026 0.000 0.291 373 I C -1.999 174.320 176.117 0.336 0.000 1.244 373 I CA -0.467 60.901 61.300 0.113 0.000 1.042 373 I CB 1.923 39.960 38.000 0.062 0.000 1.277 373 I HN 1.028 nan 8.210 nan 0.000 0.423 374 H N 7.977 127.194 119.070 0.246 0.000 2.589 374 H HA 0.589 5.161 4.556 0.026 0.000 0.335 374 H C -1.957 173.546 175.328 0.291 0.000 1.019 374 H CA -0.674 55.532 56.048 0.264 0.000 1.213 374 H CB 1.372 31.353 29.762 0.366 0.000 1.472 374 H HN 0.513 nan 8.280 nan 0.000 0.508 375 F N 1.142 121.081 119.950 -0.018 0.000 2.626 375 F HA 0.471 5.014 4.527 0.027 0.000 0.311 375 F C -1.439 174.280 175.800 -0.135 0.000 1.088 375 F CA -1.015 56.905 58.000 -0.133 0.000 0.949 375 F CB 1.715 40.671 39.000 -0.072 0.000 1.322 375 F HN 0.174 nan 8.300 nan 0.000 0.461 376 T N 2.366 116.883 114.554 -0.061 0.000 2.756 376 T HA 0.677 5.043 4.350 0.026 0.000 0.290 376 T C -0.069 174.566 174.700 -0.109 0.000 0.985 376 T CA -0.393 61.618 62.100 -0.148 0.000 0.955 376 T CB 0.962 69.768 68.868 -0.105 0.000 0.930 376 T HN 0.913 nan 8.240 nan 0.000 0.451 377 A N 4.170 126.778 122.820 -0.352 0.000 2.401 377 A HA 0.564 4.900 4.320 0.026 0.000 0.259 377 A C 0.421 177.850 177.584 -0.257 0.000 1.103 377 A CA -0.619 51.170 52.037 -0.412 0.000 0.789 377 A CB 0.184 18.456 19.000 -1.213 0.000 1.035 377 A HN 0.886 nan 8.150 nan 0.000 0.491 378 E N 1.784 121.902 120.200 -0.137 0.000 2.320 378 E HA 0.787 5.153 4.350 0.026 0.000 0.264 378 E C 0.309 176.885 176.600 -0.040 0.000 0.923 378 E CA -0.641 55.715 56.400 -0.074 0.000 0.796 378 E CB 1.568 31.238 29.700 -0.050 0.000 1.262 378 E HN 1.632 nan 8.360 nan 0.000 0.428 379 G N 1.468 110.259 108.800 -0.016 0.000 2.545 379 G HA2 -0.315 3.660 3.960 0.026 0.000 0.211 379 G HA3 -0.315 3.660 3.960 0.026 0.000 0.211 379 G C 0.618 175.531 174.900 0.022 0.000 1.167 379 G CA 0.102 45.205 45.100 0.003 0.000 1.151 379 G HN 0.681 nan 8.290 nan 0.000 0.581 380 E N -0.590 119.632 120.200 0.037 0.000 2.085 380 E HA 0.090 4.456 4.350 0.026 0.000 0.194 380 E C 1.123 177.768 176.600 0.074 0.000 0.994 380 E CA 1.765 58.197 56.400 0.052 0.000 0.801 380 E CB -0.038 29.696 29.700 0.057 0.000 0.743 380 E HN 0.831 nan 8.360 nan 0.000 0.453 381 V N 0.291 120.265 119.914 0.099 0.000 2.769 381 V HA 0.378 4.513 4.120 0.026 0.000 0.312 381 V C -0.740 175.420 176.094 0.110 0.000 1.061 381 V CA -0.198 62.189 62.300 0.144 0.000 0.931 381 V CB 1.981 33.945 31.823 0.235 0.000 1.010 381 V HN 0.313 nan 8.190 nan 0.000 0.433 382 T N 3.623 118.243 114.554 0.110 0.000 2.829 382 T HA 0.852 5.218 4.350 0.026 0.000 0.280 382 T C -0.897 173.885 174.700 0.136 0.000 0.999 382 T CA -0.480 61.633 62.100 0.022 0.000 0.983 382 T CB 1.308 70.180 68.868 0.007 0.000 0.968 382 T HN 1.176 nan 8.240 nan 0.000 0.446 383 F N -0.957 119.000 119.950 0.012 0.000 2.693 383 F HA 0.767 5.310 4.527 0.026 0.000 0.309 383 F C -1.376 174.374 175.800 -0.084 0.000 1.129 383 F CA -1.396 56.589 58.000 -0.025 0.000 0.948 383 F CB 1.473 40.454 39.000 -0.031 0.000 1.315 383 F HN 0.536 nan 8.300 nan 0.000 0.447 384 K N 1.380 121.875 120.400 0.159 0.000 2.207 384 K HA 0.744 5.079 4.320 0.026 0.000 0.255 384 K C -1.123 175.465 176.600 -0.020 0.000 0.941 384 K CA -1.022 55.277 56.287 0.020 0.000 0.825 384 K CB 2.019 34.609 32.500 0.150 0.000 1.119 384 K HN 0.785 nan 8.250 nan 0.000 0.430 385 S N 2.311 117.867 115.700 -0.240 0.000 2.547 385 S HA 0.573 5.059 4.470 0.026 0.000 0.270 385 S C -1.653 172.901 174.600 -0.077 0.000 1.150 385 S CA -0.757 57.279 58.200 -0.274 0.000 0.850 385 S CB 0.870 63.813 63.200 -0.428 0.000 1.118 385 S HN 0.514 nan 8.310 nan 0.000 0.461 386 I N 4.082 124.680 120.570 0.046 0.000 2.468 386 I HA 0.426 4.612 4.170 0.026 0.000 0.284 386 I C -0.969 175.184 176.117 0.061 0.000 1.038 386 I CA -0.483 60.889 61.300 0.119 0.000 1.083 386 I CB 1.539 39.620 38.000 0.136 0.000 1.223 386 I HN 0.442 nan 8.210 nan 0.000 0.443 387 L N 5.582 126.836 121.223 0.052 0.000 2.330 387 L HA 0.639 4.994 4.340 0.026 0.000 0.271 387 L C -1.130 175.688 176.870 -0.086 0.000 1.013 387 L CA -0.690 54.208 54.840 0.097 0.000 0.816 387 L CB 1.838 44.018 42.059 0.201 0.000 1.287 387 L HN 0.341 nan 8.230 nan 0.000 0.435 388 F N 0.292 120.406 119.950 0.274 0.000 2.565 388 F HA 0.489 5.031 4.527 0.026 0.000 0.313 388 F C -0.244 175.652 175.800 0.160 0.000 1.091 388 F CA -0.799 57.332 58.000 0.217 0.000 0.915 388 F CB 2.123 41.258 39.000 0.224 0.000 1.208 388 F HN -0.083 nan 8.300 nan 0.000 0.453 389 V N 5.024 125.146 119.914 0.346 0.000 2.370 389 V HA 0.391 4.526 4.120 0.026 0.000 0.279 389 V C -2.041 174.218 176.094 0.274 0.000 1.029 389 V CA -1.716 60.782 62.300 0.331 0.000 0.870 389 V CB 1.197 33.245 31.823 0.374 0.000 0.984 389 V HN 0.478 nan 8.190 nan 0.000 0.451 390 P HA 0.275 nan 4.420 nan 0.000 0.277 390 P C 0.623 178.114 177.300 0.319 0.000 1.271 390 P CA -0.219 63.055 63.100 0.290 0.000 0.795 390 P CB 0.886 32.816 31.700 0.383 0.000 1.101 391 T N -1.644 113.033 114.554 0.205 0.000 2.937 391 T HA 0.061 4.427 4.350 0.026 0.000 0.260 391 T C 0.800 175.506 174.700 0.011 0.000 1.051 391 T CA 1.085 63.254 62.100 0.116 0.000 1.141 391 T CB -0.149 68.762 68.868 0.071 0.000 0.879 391 T HN 0.392 nan 8.240 nan 0.000 0.459 392 S N 0.086 115.808 115.700 0.036 0.000 2.638 392 S HA 0.768 5.253 4.470 0.026 0.000 0.302 392 S C 0.234 174.826 174.600 -0.013 0.000 1.096 392 S CA -0.980 57.155 58.200 -0.108 0.000 0.953 392 S CB 1.721 64.882 63.200 -0.064 0.000 1.107 392 S HN 0.503 nan 8.310 nan 0.000 0.503 409 I N 3.823 124.509 120.570 0.192 0.000 2.330 409 I HA 0.322 4.508 4.170 0.026 0.000 0.289 409 I C 0.026 176.168 176.117 0.041 0.000 1.001 409 I CA -1.055 60.303 61.300 0.097 0.000 1.193 409 I CB 1.514 39.530 38.000 0.025 0.000 1.345 409 I HN 0.438 nan 8.210 nan 0.000 0.461 410 K N 5.406 125.807 120.400 0.001 0.000 2.249 410 K HA 0.412 4.748 4.320 0.026 0.000 0.280 410 K C -0.682 175.853 176.600 -0.108 0.000 1.033 410 K CA -0.686 55.598 56.287 -0.005 0.000 0.946 410 K CB 1.571 34.139 32.500 0.112 0.000 1.005 410 K HN 0.270 nan 8.250 nan 0.000 0.469 411 L N 4.186 125.231 121.223 -0.297 0.000 2.325 411 L HA 0.381 4.737 4.340 0.026 0.000 0.281 411 L C -1.659 174.958 176.870 -0.423 0.000 1.004 411 L CA -0.372 54.271 54.840 -0.327 0.000 0.823 411 L CB 0.630 42.441 42.059 -0.414 0.000 1.236 411 L HN 0.483 nan 8.230 nan 0.000 0.415 412 Y N 3.764 123.885 120.300 -0.299 0.000 2.509 412 Y HA 0.718 5.284 4.550 0.026 0.000 0.341 412 Y C -0.118 175.701 175.900 -0.134 0.000 1.038 412 Y CA -0.916 57.081 58.100 -0.172 0.000 1.089 412 Y CB 2.287 40.722 38.460 -0.042 0.000 1.241 412 Y HN 0.477 nan 8.280 nan 0.000 0.468 413 V N -0.037 119.909 119.914 0.053 0.000 2.531 413 V HA 0.574 4.710 4.120 0.026 0.000 0.301 413 V C -0.272 175.867 176.094 0.076 0.000 1.034 413 V CA -1.493 60.823 62.300 0.027 0.000 0.865 413 V CB 1.587 33.381 31.823 -0.048 0.000 0.995 413 V HN 0.906 nan 8.190 nan 0.000 0.424 414 R N 3.352 123.902 120.500 0.084 0.000 3.416 414 R HA -0.200 4.156 4.340 0.026 0.000 0.263 414 R C 0.855 177.224 176.300 0.115 0.000 1.053 414 R CA 0.767 56.917 56.100 0.082 0.000 0.705 414 R CB -1.491 28.839 30.300 0.050 0.000 1.124 414 R HN 0.985 nan 8.270 nan 0.000 0.444 415 R N -3.447 117.167 120.500 0.189 0.000 3.994 415 R HA -0.193 4.163 4.340 0.026 0.000 0.403 415 R C -0.383 176.117 176.300 0.333 0.000 1.126 415 R CA 1.407 57.655 56.100 0.247 0.000 1.143 415 R CB -1.515 28.843 30.300 0.097 0.000 1.695 415 R HN 0.156 nan 8.270 nan 0.000 0.555 416 V N 1.988 122.065 119.914 0.272 0.000 2.370 416 V HA 0.253 4.389 4.120 0.026 0.000 0.279 416 V C 0.291 176.452 176.094 0.113 0.000 1.029 416 V CA -0.598 61.824 62.300 0.203 0.000 0.870 416 V CB 0.976 32.856 31.823 0.096 0.000 0.984 416 V HN 0.139 nan 8.190 nan 0.000 0.451 417 F N 5.973 125.816 119.950 -0.178 0.000 2.578 417 F HA 0.186 4.729 4.527 0.026 0.000 0.376 417 F C 0.879 176.436 175.800 -0.405 0.000 1.085 417 F CA 0.225 57.786 58.000 -0.732 0.000 1.260 417 F CB 0.490 39.100 39.000 -0.650 0.000 1.095 417 F HN 0.338 nan 8.300 nan 0.000 0.573 418 I N 2.677 122.501 120.570 -1.244 0.000 3.345 418 I HA 0.156 4.342 4.170 0.026 0.000 0.258 418 I C 0.831 176.226 176.117 -1.203 0.000 1.134 418 I CA 0.755 61.503 61.300 -0.919 0.000 1.457 418 I CB -0.506 37.113 38.000 -0.635 0.000 1.425 418 I HN 0.617 nan 8.210 nan 0.000 0.461 419 T N 0.545 114.224 114.554 -1.459 0.000 2.733 419 T HA 0.265 4.631 4.350 0.026 0.000 0.312 419 T C -1.579 172.741 174.700 -0.633 0.000 1.590 419 T CA -0.362 61.159 62.100 -0.965 0.000 1.005 419 T CB 1.548 69.919 68.868 -0.828 0.000 1.528 419 T HN 0.342 nan 8.240 nan 0.000 0.496 420 D N 0.223 120.516 120.400 -0.178 0.000 2.594 420 D HA 0.221 4.876 4.640 0.026 0.000 0.256 420 D C -0.056 176.331 176.300 0.144 0.000 1.393 420 D CA -0.177 53.859 54.000 0.060 0.000 0.797 420 D CB 0.319 41.280 40.800 0.269 0.000 1.110 420 D HN 0.402 nan 8.370 nan 0.000 0.495 421 D N 0.049 120.481 120.400 0.052 0.000 2.424 421 D HA 0.089 4.744 4.640 0.026 0.000 0.220 421 D C -0.398 176.036 176.300 0.224 0.000 1.150 421 D CA -0.239 53.849 54.000 0.146 0.000 0.831 421 D CB 0.051 40.937 40.800 0.143 0.000 0.981 421 D HN 0.113 nan 8.370 nan 0.000 0.500 422 F N 1.785 121.652 119.950 -0.139 0.000 2.451 422 F HA 0.130 4.672 4.527 0.026 0.000 0.356 422 F C 1.430 177.098 175.800 -0.219 0.000 1.178 422 F CA -1.364 56.491 58.000 -0.242 0.000 1.210 422 F CB -0.109 38.776 39.000 -0.192 0.000 1.504 422 F HN 0.059 nan 8.300 nan 0.000 0.598 423 H N -1.706 117.396 119.070 0.054 0.000 2.559 423 H HA 0.050 4.622 4.556 0.026 0.000 0.273 423 H C 0.053 175.350 175.328 -0.051 0.000 1.000 423 H CA 0.631 56.655 56.048 -0.041 0.000 1.195 423 H CB -0.228 29.491 29.762 -0.071 0.000 1.368 423 H HN 0.211 nan 8.280 nan 0.000 0.592 424 D N 0.352 120.749 120.400 -0.004 0.000 2.643 424 D HA 0.063 4.719 4.640 0.026 0.000 0.244 424 D C 1.102 177.387 176.300 -0.024 0.000 1.257 424 D CA -0.088 53.920 54.000 0.014 0.000 0.831 424 D CB 0.264 41.059 40.800 -0.008 0.000 1.043 424 D HN 0.324 nan 8.370 nan 0.000 0.488 425 M N -0.420 119.174 119.600 -0.010 0.000 2.319 425 M HA 0.060 4.555 4.480 0.026 0.000 0.265 425 M C 0.476 176.750 176.300 -0.043 0.000 1.068 425 M CA 1.054 56.345 55.300 -0.016 0.000 1.118 425 M CB -0.005 32.594 32.600 -0.002 0.000 1.395 425 M HN 0.017 nan 8.290 nan 0.000 0.435 426 M N 0.181 119.745 119.600 -0.061 0.000 2.644 426 M HA 0.451 4.946 4.480 0.026 0.000 0.304 426 M C -2.295 173.936 176.300 -0.115 0.000 1.215 426 M CA -2.275 52.957 55.300 -0.114 0.000 0.871 426 M CB 1.449 33.947 32.600 -0.168 0.000 1.740 426 M HN -0.197 nan 8.290 nan 0.000 0.464 427 P HA 0.211 nan 4.420 nan 0.000 0.274 427 P C 0.278 177.501 177.300 -0.128 0.000 1.231 427 P CA -0.198 62.840 63.100 -0.103 0.000 0.790 427 P CB 1.124 32.779 31.700 -0.075 0.000 0.951 428 K N 1.589 121.989 120.400 -0.000 0.000 2.127 428 K HA -0.227 4.109 4.320 0.026 0.000 0.208 428 K C 1.876 178.519 176.600 0.072 0.000 1.047 428 K CA 1.905 58.211 56.287 0.032 0.000 0.927 428 K CB -0.579 31.961 32.500 0.066 0.000 0.716 428 K HN 0.605 nan 8.250 nan 0.000 0.450 429 Y N -1.082 119.248 120.300 0.051 0.000 2.571 429 Y HA 0.054 4.620 4.550 0.028 0.000 0.294 429 Y C 0.891 176.869 175.900 0.130 0.000 1.141 429 Y CA 0.453 58.617 58.100 0.105 0.000 1.308 429 Y CB -0.040 38.483 38.460 0.105 0.000 1.002 429 Y HN -0.053 nan 8.280 nan 0.000 0.551 430 L N 1.699 122.654 121.223 -0.447 0.000 3.014 430 L HA 0.146 4.502 4.340 0.026 0.000 0.263 430 L C 1.205 177.690 176.870 -0.642 0.000 1.207 430 L CA -0.100 54.310 54.840 -0.717 0.000 1.017 430 L CB -0.217 41.362 42.059 -0.799 0.000 1.360 430 L HN 0.251 nan 8.230 nan 0.000 0.560 431 N N 1.054 119.613 118.700 -0.236 0.000 2.586 431 N HA -0.265 4.490 4.740 0.026 0.000 0.191 431 N C 1.322 176.810 175.510 -0.036 0.000 1.085 431 N CA 1.393 54.382 53.050 -0.102 0.000 0.921 431 N CB -0.630 37.863 38.487 0.012 0.000 0.954 431 N HN 0.557 nan 8.380 nan 0.000 0.448 432 F N -0.928 118.989 119.950 -0.055 0.000 2.664 432 F HA 0.384 4.927 4.527 0.026 0.000 0.296 432 F C 0.564 176.363 175.800 -0.001 0.000 1.125 432 F CA -0.835 57.140 58.000 -0.041 0.000 1.444 432 F CB -0.743 38.145 39.000 -0.187 0.000 1.114 432 F HN -0.215 nan 8.300 nan 0.000 0.576 433 V N 2.784 122.435 119.914 -0.438 0.000 2.655 433 V HA 0.060 4.195 4.120 0.026 0.000 0.300 433 V C 0.089 176.254 176.094 0.118 0.000 1.044 433 V CA -0.359 61.847 62.300 -0.156 0.000 1.095 433 V CB 0.457 32.117 31.823 -0.271 0.000 0.952 433 V HN 0.252 nan 8.190 nan 0.000 0.485 434 K N 2.745 123.342 120.400 0.328 0.000 2.259 434 K HA 0.845 5.181 4.320 0.026 0.000 0.249 434 K C 0.145 177.122 176.600 0.628 0.000 0.942 434 K CA -0.294 56.295 56.287 0.504 0.000 0.816 434 K CB 2.287 35.136 32.500 0.582 0.000 1.155 434 K HN 0.968 nan 8.250 nan 0.000 0.428 435 G N -0.224 108.884 108.800 0.513 0.000 2.317 435 G HA2 0.347 4.323 3.960 0.026 0.000 0.293 435 G HA3 0.347 4.323 3.960 0.026 0.000 0.293 435 G C -1.736 173.173 174.900 0.014 0.000 1.287 435 G CA -0.578 44.737 45.100 0.358 0.000 0.850 435 G HN 0.506 nan 8.290 nan 0.000 0.515 436 V N -2.622 117.253 119.914 -0.064 0.000 2.735 436 V HA 0.920 5.055 4.120 0.026 0.000 0.310 436 V C -0.529 175.360 176.094 -0.342 0.000 1.061 436 V CA -1.095 61.009 62.300 -0.327 0.000 0.913 436 V CB 1.493 32.848 31.823 -0.779 0.000 1.005 436 V HN 1.016 nan 8.190 nan 0.000 0.428 437 V N 2.487 122.195 119.914 -0.343 0.000 2.588 437 V HA 0.648 4.783 4.120 0.026 0.000 0.304 437 V C -1.291 174.635 176.094 -0.279 0.000 1.042 437 V CA -0.076 62.045 62.300 -0.298 0.000 0.877 437 V CB 1.866 33.495 31.823 -0.323 0.000 0.996 437 V HN 1.089 nan 8.190 nan 0.000 0.425 438 D N 2.825 123.118 120.400 -0.179 0.000 2.476 438 D HA 0.460 5.115 4.640 0.026 0.000 0.251 438 D C -0.393 175.965 176.300 0.097 0.000 1.291 438 D CA -0.098 53.881 54.000 -0.034 0.000 0.939 438 D CB 1.804 42.598 40.800 -0.010 0.000 1.221 438 D HN 0.618 nan 8.370 nan 0.000 0.567 439 S N 1.994 117.737 115.700 0.073 0.000 2.549 439 S HA 0.532 5.018 4.470 0.026 0.000 0.297 439 S C 0.076 174.724 174.600 0.080 0.000 1.115 439 S CA -0.703 57.566 58.200 0.114 0.000 1.059 439 S CB 2.043 65.293 63.200 0.083 0.000 1.046 439 S HN 0.163 nan 8.310 nan 0.000 0.506 440 D N 0.002 120.453 120.400 0.084 0.000 2.398 440 D HA 0.180 4.835 4.640 0.026 0.000 0.210 440 D C 0.044 176.369 176.300 0.042 0.000 1.094 440 D CA 0.048 54.082 54.000 0.056 0.000 0.839 440 D CB 0.220 41.053 40.800 0.054 0.000 0.963 440 D HN 0.532 nan 8.370 nan 0.000 0.506 441 D N -0.089 120.342 120.400 0.051 0.000 2.369 441 D HA 0.125 4.780 4.640 0.026 0.000 0.211 441 D C 0.459 176.759 176.300 -0.001 0.000 1.077 441 D CA 0.034 54.060 54.000 0.044 0.000 0.842 441 D CB 1.293 42.141 40.800 0.080 0.000 0.947 441 D HN 0.200 nan 8.370 nan 0.000 0.509 442 L N 2.247 123.441 121.223 -0.048 0.000 2.360 442 L HA 0.330 4.686 4.340 0.026 0.000 0.271 442 L C -1.980 174.797 176.870 -0.156 0.000 1.057 442 L CA -1.800 52.936 54.840 -0.172 0.000 0.803 442 L CB 1.071 43.029 42.059 -0.168 0.000 1.207 442 L HN -0.237 nan 8.230 nan 0.000 0.445 443 P HA -0.025 nan 4.420 nan 0.000 0.268 443 P C 0.057 177.304 177.300 -0.089 0.000 1.205 443 P CA -0.222 62.803 63.100 -0.125 0.000 0.771 443 P CB 1.413 33.037 31.700 -0.128 0.000 0.858 444 L N 3.237 124.430 121.223 -0.049 0.000 2.362 444 L HA 0.210 4.566 4.340 0.026 0.000 0.204 444 L C 1.339 178.192 176.870 -0.028 0.000 1.060 444 L CA 1.351 56.169 54.840 -0.037 0.000 0.827 444 L CB -0.584 41.466 42.059 -0.015 0.000 1.027 444 L HN 0.192 nan 8.230 nan 0.000 0.474 445 N N 0.630 119.320 118.700 -0.017 0.000 2.314 445 N HA 0.181 4.937 4.740 0.026 0.000 0.200 445 N C 0.505 176.012 175.510 -0.006 0.000 1.135 445 N CA 0.721 53.766 53.050 -0.008 0.000 0.835 445 N CB 0.240 38.727 38.487 -0.000 0.000 0.989 445 N HN 0.365 nan 8.380 nan 0.000 0.478 446 V N -0.031 119.876 119.914 -0.011 0.000 3.262 446 V HA 0.368 4.503 4.120 0.026 0.000 0.313 446 V C 0.817 176.912 176.094 0.002 0.000 1.070 446 V CA -0.724 61.576 62.300 -0.001 0.000 1.049 446 V CB 0.858 32.682 31.823 0.002 0.000 1.157 446 V HN 0.116 nan 8.190 nan 0.000 0.454 447 S N -0.210 115.498 115.700 0.013 0.000 2.603 447 S HA 0.288 4.774 4.470 0.026 0.000 0.268 447 S C 1.257 175.880 174.600 0.038 0.000 1.317 447 S CA -0.058 58.154 58.200 0.019 0.000 1.012 447 S CB 0.865 64.077 63.200 0.019 0.000 0.926 447 S HN 0.702 nan 8.310 nan 0.000 0.539 448 R N 1.961 122.493 120.500 0.053 0.000 2.120 448 R HA 0.024 4.380 4.340 0.026 0.000 0.234 448 R C 2.626 179.019 176.300 0.155 0.000 1.123 448 R CA 2.116 58.297 56.100 0.134 0.000 0.975 448 R CB -1.132 29.243 30.300 0.125 0.000 0.866 448 R HN 0.864 nan 8.270 nan 0.000 0.446 449 E N -0.419 119.811 120.200 0.051 0.000 2.028 449 E HA -0.130 4.236 4.350 0.026 0.000 0.191 449 E C 2.013 178.600 176.600 -0.023 0.000 0.988 449 E CA 1.766 58.154 56.400 -0.020 0.000 0.799 449 E CB -1.338 28.351 29.700 -0.019 0.000 0.755 449 E HN 0.433 nan 8.360 nan 0.000 0.447 450 T N 1.263 115.825 114.554 0.014 0.000 2.665 450 T HA -0.154 4.212 4.350 0.026 0.000 0.268 450 T C 1.879 176.615 174.700 0.061 0.000 1.035 450 T CA 1.413 63.532 62.100 0.031 0.000 1.151 450 T CB -0.360 68.533 68.868 0.041 0.000 0.862 450 T HN 0.312 nan 8.240 nan 0.000 0.438 451 L N 0.937 122.204 121.223 0.074 0.000 2.275 451 L HA -0.024 4.332 4.340 0.026 0.000 0.215 451 L C 2.322 179.266 176.870 0.123 0.000 1.119 451 L CA 1.619 56.518 54.840 0.099 0.000 0.790 451 L CB -0.773 41.337 42.059 0.086 0.000 0.919 451 L HN 0.400 nan 8.230 nan 0.000 0.443 452 Q N -0.564 119.222 119.800 -0.025 0.000 2.245 452 Q HA -0.203 4.152 4.340 0.026 0.000 0.201 452 Q C 1.393 177.270 176.000 -0.205 0.000 0.955 452 Q CA 1.128 56.707 55.803 -0.374 0.000 0.870 452 Q CB 0.288 28.474 28.738 -0.920 0.000 0.945 452 Q HN 0.496 nan 8.270 nan 0.000 0.461 453 Q N -0.787 118.956 119.800 -0.094 0.000 2.319 453 Q HA 0.082 4.438 4.340 0.026 0.000 0.202 453 Q C -0.416 175.584 176.000 0.000 0.000 0.896 453 Q CA -0.030 55.737 55.803 -0.060 0.000 0.942 453 Q CB 0.442 29.142 28.738 -0.064 0.000 1.083 453 Q HN 0.287 nan 8.270 nan 0.000 0.510 454 H N 0.487 119.532 119.070 -0.042 0.000 2.972 454 H HA 0.002 4.574 4.556 0.026 0.000 0.343 454 H C 1.333 176.652 175.328 -0.014 0.000 1.054 454 H CA 1.319 57.357 56.048 -0.017 0.000 1.412 454 H CB 0.939 30.700 29.762 -0.001 0.000 1.385 454 H HN 0.221 nan 8.280 nan 0.000 0.600 455 K N 4.764 124.946 120.400 -0.363 0.000 2.097 455 K HA -0.124 4.211 4.320 0.026 0.000 0.206 455 K C 2.165 178.760 176.600 -0.008 0.000 1.049 455 K CA 1.437 57.620 56.287 -0.174 0.000 0.933 455 K CB -0.332 32.037 32.500 -0.218 0.000 0.717 455 K HN 0.457 nan 8.250 nan 0.000 0.442 456 L N 0.002 121.316 121.223 0.152 0.000 2.156 456 L HA 0.074 4.429 4.340 0.026 0.000 0.208 456 L C 2.403 179.370 176.870 0.162 0.000 1.095 456 L CA 0.929 55.900 54.840 0.219 0.000 0.770 456 L CB -0.610 41.634 42.059 0.309 0.000 0.914 456 L HN 0.397 nan 8.230 nan 0.000 0.439 457 L N -0.373 120.952 121.223 0.171 0.000 2.131 457 L HA -0.209 4.147 4.340 0.026 0.000 0.210 457 L C 2.313 179.202 176.870 0.031 0.000 1.092 457 L CA 1.717 56.597 54.840 0.067 0.000 0.759 457 L CB -0.486 41.617 42.059 0.073 0.000 0.903 457 L HN 0.217 nan 8.230 nan 0.000 0.435 458 K N -1.610 118.813 120.400 0.040 0.000 2.288 458 K HA -0.032 4.304 4.320 0.026 0.000 0.201 458 K C 1.782 178.409 176.600 0.046 0.000 1.048 458 K CA 1.138 57.440 56.287 0.025 0.000 0.956 458 K CB -0.100 32.408 32.500 0.013 0.000 0.746 458 K HN 0.235 nan 8.250 nan 0.000 0.461 459 V N 1.252 121.208 119.914 0.071 0.000 2.788 459 V HA -0.108 4.028 4.120 0.026 0.000 0.251 459 V C 1.957 178.143 176.094 0.155 0.000 1.068 459 V CA 1.130 63.492 62.300 0.104 0.000 1.090 459 V CB -0.354 31.538 31.823 0.115 0.000 0.710 459 V HN 0.258 nan 8.190 nan 0.000 0.467 460 I N -0.293 120.339 120.570 0.104 0.000 2.353 460 I HA -0.137 4.049 4.170 0.026 0.000 0.248 460 I C 2.760 178.880 176.117 0.005 0.000 1.119 460 I CA 1.204 62.513 61.300 0.015 0.000 1.417 460 I CB -0.338 37.471 38.000 -0.318 0.000 1.078 460 I HN 0.208 nan 8.210 nan 0.000 0.421 461 R N 1.228 121.728 120.500 -0.001 0.000 2.081 461 R HA -0.162 4.194 4.340 0.026 0.000 0.235 461 R C 2.618 178.943 176.300 0.042 0.000 1.131 461 R CA 1.821 57.923 56.100 0.003 0.000 0.960 461 R CB -0.565 29.730 30.300 -0.007 0.000 0.856 461 R HN 0.321 nan 8.270 nan 0.000 0.436 462 K N 1.818 122.256 120.400 0.064 0.000 2.211 462 K HA -0.122 4.213 4.320 0.026 0.000 0.203 462 K C 1.840 178.493 176.600 0.089 0.000 1.050 462 K CA 1.438 57.766 56.287 0.069 0.000 0.945 462 K CB -0.284 32.256 32.500 0.066 0.000 0.732 462 K HN 0.255 nan 8.250 nan 0.000 0.451 463 K N -0.176 120.317 120.400 0.155 0.000 2.305 463 K HA 0.238 4.574 4.320 0.026 0.000 0.199 463 K C 2.044 178.766 176.600 0.204 0.000 1.047 463 K CA 0.631 57.039 56.287 0.202 0.000 0.976 463 K CB -0.027 32.700 32.500 0.379 0.000 0.765 463 K HN 0.264 nan 8.250 nan 0.000 0.474 464 L N 0.417 121.763 121.223 0.205 0.000 2.109 464 L HA -0.135 4.220 4.340 0.026 0.000 0.207 464 L C 2.172 179.068 176.870 0.043 0.000 1.086 464 L CA 0.713 55.658 54.840 0.175 0.000 0.760 464 L CB -0.362 41.761 42.059 0.108 0.000 0.910 464 L HN -0.036 nan 8.230 nan 0.000 0.437 465 V N 0.030 119.952 119.914 0.014 0.000 2.295 465 V HA -0.267 3.869 4.120 0.026 0.000 0.246 465 V C 2.578 178.664 176.094 -0.014 0.000 1.049 465 V CA 1.755 64.045 62.300 -0.017 0.000 1.024 465 V CB -0.625 31.206 31.823 0.012 0.000 0.648 465 V HN 0.418 nan 8.190 nan 0.000 0.447 466 R N 0.020 120.509 120.500 -0.018 0.000 2.092 466 R HA -0.082 4.274 4.340 0.026 0.000 0.231 466 R C 2.351 178.575 176.300 -0.126 0.000 1.119 466 R CA 0.933 57.003 56.100 -0.050 0.000 0.970 466 R CB -0.268 30.005 30.300 -0.046 0.000 0.864 466 R HN 0.363 nan 8.270 nan 0.000 0.440 467 K N -0.062 120.207 120.400 -0.217 0.000 2.217 467 K HA 0.002 4.338 4.320 0.026 0.000 0.202 467 K C 1.952 178.424 176.600 -0.214 0.000 1.051 467 K CA 1.165 57.217 56.287 -0.391 0.000 0.952 467 K CB -0.180 31.720 32.500 -1.001 0.000 0.736 467 K HN 0.131 nan 8.250 nan 0.000 0.453 468 T N 2.202 116.692 114.554 -0.108 0.000 2.777 468 T HA -0.002 4.363 4.350 0.026 0.000 0.266 468 T C 1.979 176.660 174.700 -0.031 0.000 1.040 468 T CA 0.836 62.906 62.100 -0.050 0.000 1.141 468 T CB -0.092 68.741 68.868 -0.059 0.000 0.868 468 T HN 0.090 nan 8.240 nan 0.000 0.444 469 L N 0.809 122.019 121.223 -0.022 0.000 2.141 469 L HA -0.075 4.281 4.340 0.026 0.000 0.209 469 L C 2.356 179.196 176.870 -0.050 0.000 1.094 469 L CA 0.936 55.778 54.840 0.003 0.000 0.763 469 L CB -0.573 41.508 42.059 0.037 0.000 0.908 469 L HN 0.145 nan 8.230 nan 0.000 0.437 470 D N -0.042 120.307 120.400 -0.086 0.000 2.117 470 D HA -0.224 4.432 4.640 0.026 0.000 0.197 470 D C 2.146 178.381 176.300 -0.108 0.000 0.987 470 D CA 1.264 55.198 54.000 -0.109 0.000 0.829 470 D CB -0.074 40.637 40.800 -0.148 0.000 0.961 470 D HN 0.281 nan 8.370 nan 0.000 0.460 471 M N 0.048 119.589 119.600 -0.098 0.000 2.086 471 M HA -0.133 4.363 4.480 0.026 0.000 0.261 471 M C 1.947 178.196 176.300 -0.086 0.000 1.067 471 M CA 1.386 56.635 55.300 -0.084 0.000 1.116 471 M CB -0.013 32.561 32.600 -0.044 0.000 1.348 471 M HN -0.078 nan 8.290 nan 0.000 0.407 472 I N 0.217 120.735 120.570 -0.088 0.000 2.286 472 I HA -0.295 3.891 4.170 0.026 0.000 0.248 472 I C 2.488 178.486 176.117 -0.199 0.000 1.115 472 I CA 1.375 62.565 61.300 -0.182 0.000 1.392 472 I CB -0.521 37.375 38.000 -0.173 0.000 1.065 472 I HN 0.397 nan 8.210 nan 0.000 0.418 473 K N 1.051 121.351 120.400 -0.166 0.000 2.217 473 K HA -0.126 4.209 4.320 0.026 0.000 0.202 473 K C 1.885 178.389 176.600 -0.160 0.000 1.051 473 K CA 0.886 57.056 56.287 -0.196 0.000 0.952 473 K CB 0.201 32.614 32.500 -0.145 0.000 0.736 473 K HN 0.065 nan 8.250 nan 0.000 0.453 474 K N 0.775 121.100 120.400 -0.124 0.000 2.439 474 K HA 0.037 4.373 4.320 0.026 0.000 0.197 474 K C 0.556 177.107 176.600 -0.081 0.000 1.041 474 K CA 0.372 56.596 56.287 -0.104 0.000 0.970 474 K CB -0.067 32.366 32.500 -0.111 0.000 0.773 474 K HN 0.252 nan 8.250 nan 0.000 0.479 475 I N 1.841 122.373 120.570 -0.063 0.000 2.588 475 I HA -0.026 4.159 4.170 0.026 0.000 0.283 475 I C 0.657 176.790 176.117 0.027 0.000 1.119 475 I CA -0.460 60.847 61.300 0.011 0.000 1.419 475 I CB 0.761 38.818 38.000 0.096 0.000 1.394 475 I HN -0.046 nan 8.210 nan 0.000 0.562 476 A N 5.176 128.021 122.820 0.041 0.000 2.531 476 A HA -0.002 4.334 4.320 0.026 0.000 0.236 476 A C 1.152 178.790 177.584 0.089 0.000 1.062 476 A CA -0.296 51.766 52.037 0.041 0.000 0.760 476 A CB 0.070 19.092 19.000 0.037 0.000 0.995 476 A HN 0.849 nan 8.150 nan 0.000 0.501 477 D N 1.416 121.850 120.400 0.056 0.000 2.157 477 D HA -0.197 4.459 4.640 0.026 0.000 0.191 477 D C 1.577 177.953 176.300 0.126 0.000 1.004 477 D CA 2.236 56.283 54.000 0.078 0.000 0.854 477 D CB -0.051 40.764 40.800 0.025 0.000 0.936 477 D HN 0.821 nan 8.370 nan 0.000 0.446 478 E N 0.288 120.542 120.200 0.091 0.000 2.046 478 E HA -0.123 4.242 4.350 0.026 0.000 0.190 478 E C 2.098 178.762 176.600 0.106 0.000 0.982 478 E CA 0.555 57.005 56.400 0.084 0.000 0.800 478 E CB 0.014 29.746 29.700 0.054 0.000 0.756 478 E HN 0.174 nan 8.360 nan 0.000 0.449 479 K N 0.283 120.753 120.400 0.117 0.000 2.097 479 K HA -0.198 4.137 4.320 0.026 0.000 0.205 479 K C 2.096 178.800 176.600 0.173 0.000 1.050 479 K CA 0.948 57.309 56.287 0.124 0.000 0.938 479 K CB -0.170 32.400 32.500 0.117 0.000 0.718 479 K HN 0.070 nan 8.250 nan 0.000 0.442 480 Y N 1.759 122.129 120.300 0.117 0.000 2.097 480 Y HA -0.281 4.285 4.550 0.026 0.000 0.282 480 Y C 1.732 177.786 175.900 0.258 0.000 1.152 480 Y CA 2.166 60.370 58.100 0.174 0.000 1.136 480 Y CB -0.203 38.293 38.460 0.060 0.000 0.975 480 Y HN 0.214 nan 8.280 nan 0.000 0.498 481 N N 0.165 118.976 118.700 0.185 0.000 2.135 481 N HA -0.130 4.626 4.740 0.026 0.000 0.186 481 N C 1.221 176.790 175.510 0.098 0.000 1.027 481 N CA 1.677 54.794 53.050 0.111 0.000 0.849 481 N CB -0.521 38.016 38.487 0.082 0.000 1.002 481 N HN 0.416 nan 8.380 nan 0.000 0.425 482 D N -0.896 119.550 120.400 0.076 0.000 2.323 482 D HA 0.044 4.700 4.640 0.026 0.000 0.209 482 D C 1.018 177.335 176.300 0.028 0.000 0.973 482 D CA 0.851 54.882 54.000 0.053 0.000 0.874 482 D CB 0.229 41.054 40.800 0.043 0.000 0.930 482 D HN 0.252 nan 8.370 nan 0.000 0.521 483 T N -0.795 113.778 114.554 0.033 0.000 3.272 483 T HA 0.065 4.431 4.350 0.026 0.000 0.247 483 T C 1.409 176.081 174.700 -0.047 0.000 0.990 483 T CA -0.419 61.680 62.100 -0.002 0.000 1.213 483 T CB -0.362 68.534 68.868 0.047 0.000 1.124 483 T HN -0.011 nan 8.240 nan 0.000 0.401 484 F N 1.623 121.505 119.950 -0.113 0.000 2.046 484 F HA -0.069 4.473 4.527 0.025 0.000 0.297 484 F C 2.284 177.944 175.800 -0.233 0.000 1.123 484 F CA 1.664 59.584 58.000 -0.134 0.000 1.199 484 F CB -0.198 38.703 39.000 -0.165 0.000 0.972 484 F HN 0.310 nan 8.300 nan 0.000 0.474 485 W N 1.934 123.046 121.300 -0.314 0.000 2.338 485 W HA -0.309 4.367 4.660 0.026 0.000 0.304 485 W C 2.380 178.705 176.519 -0.323 0.000 1.212 485 W CA 2.910 60.066 57.345 -0.314 0.000 1.264 485 W CB -0.671 28.636 29.460 -0.255 0.000 1.142 485 W HN 0.143 nan 8.180 nan 0.000 0.512 486 K N 0.716 120.977 120.400 -0.232 0.000 2.103 486 K HA -0.219 4.117 4.320 0.026 0.000 0.207 486 K C 1.638 177.926 176.600 -0.520 0.000 1.048 486 K CA 1.893 58.003 56.287 -0.295 0.000 0.930 486 K CB -0.759 31.650 32.500 -0.152 0.000 0.716 486 K HN 0.282 nan 8.250 nan 0.000 0.444 487 E N -1.240 118.529 120.200 -0.719 0.000 2.102 487 E HA 0.116 4.482 4.350 0.026 0.000 0.190 487 E C 1.140 176.928 176.600 -1.352 0.000 0.971 487 E CA 0.846 56.598 56.400 -1.080 0.000 0.821 487 E CB 0.127 28.975 29.700 -1.421 0.000 0.777 487 E HN 0.707 nan 8.360 nan 0.000 0.460 488 F N -0.334 119.021 119.950 -0.991 0.000 2.683 488 F HA 0.316 4.858 4.527 0.026 0.000 0.306 488 F C 1.894 177.177 175.800 -0.861 0.000 1.102 488 F CA -0.226 57.158 58.000 -1.026 0.000 1.244 488 F CB 0.581 38.698 39.000 -1.472 0.000 1.029 488 F HN -0.005 nan 8.300 nan 0.000 0.545 489 G N 0.391 108.553 108.800 -1.063 0.000 2.442 489 G HA2 -0.249 3.727 3.960 0.026 0.000 0.219 489 G HA3 -0.249 3.727 3.960 0.026 0.000 0.219 489 G C 1.664 176.024 174.900 -0.899 0.000 1.141 489 G CA 1.737 45.768 45.100 -1.782 0.000 0.763 489 G HN 0.265 nan 8.290 nan 0.000 0.554 490 T N 1.075 115.312 114.554 -0.528 0.000 2.867 490 T HA -0.100 4.266 4.350 0.026 0.000 0.268 490 T C 2.275 176.926 174.700 -0.081 0.000 1.057 490 T CA 1.349 63.313 62.100 -0.227 0.000 1.136 490 T CB -0.258 68.515 68.868 -0.158 0.000 0.874 490 T HN 0.331 nan 8.240 nan 0.000 0.466 491 N N 1.192 119.869 118.700 -0.039 0.000 2.142 491 N HA -0.002 4.753 4.740 0.026 0.000 0.186 491 N C 1.681 177.328 175.510 0.228 0.000 1.023 491 N CA 0.804 53.966 53.050 0.186 0.000 0.852 491 N CB -0.292 38.401 38.487 0.342 0.000 0.998 491 N HN 0.227 nan 8.380 nan 0.000 0.424 492 I N 1.248 121.930 120.570 0.186 0.000 2.286 492 I HA -0.213 3.973 4.170 0.026 0.000 0.248 492 I C 1.730 177.906 176.117 0.099 0.000 1.115 492 I CA 1.324 62.761 61.300 0.229 0.000 1.392 492 I CB -0.865 37.382 38.000 0.411 0.000 1.065 492 I HN 0.208 nan 8.210 nan 0.000 0.418 493 K N 0.661 121.106 120.400 0.076 0.000 2.057 493 K HA -0.105 4.231 4.320 0.026 0.000 0.207 493 K C 2.205 178.816 176.600 0.019 0.000 1.049 493 K CA 1.076 57.409 56.287 0.077 0.000 0.931 493 K CB -0.191 32.364 32.500 0.092 0.000 0.714 493 K HN 0.249 nan 8.250 nan 0.000 0.440 494 L N 0.092 121.316 121.223 0.003 0.000 2.156 494 L HA -0.085 4.271 4.340 0.026 0.000 0.208 494 L C 2.490 179.257 176.870 -0.172 0.000 1.095 494 L CA 1.094 55.921 54.840 -0.021 0.000 0.770 494 L CB -0.645 41.447 42.059 0.055 0.000 0.914 494 L HN 0.335 nan 8.230 nan 0.000 0.439 495 G N -0.293 108.266 108.800 -0.401 0.000 2.433 495 G HA2 -0.219 3.756 3.960 0.026 0.000 0.216 495 G HA3 -0.219 3.756 3.960 0.026 0.000 0.216 495 G C 1.590 176.197 174.900 -0.489 0.000 1.186 495 G CA 0.905 45.343 45.100 -1.104 0.000 0.779 495 G HN 0.153 nan 8.290 nan 0.000 0.543 496 V N 1.337 121.122 119.914 -0.215 0.000 2.313 496 V HA -0.270 3.866 4.120 0.026 0.000 0.253 496 V C 2.779 178.843 176.094 -0.050 0.000 1.070 496 V CA 2.006 64.263 62.300 -0.072 0.000 1.057 496 V CB -0.407 31.422 31.823 0.009 0.000 0.653 496 V HN 0.442 nan 8.190 nan 0.000 0.450 497 I N -0.716 119.819 120.570 -0.057 0.000 2.333 497 I HA -0.149 4.036 4.170 0.026 0.000 0.246 497 I C 2.543 178.650 176.117 -0.017 0.000 1.106 497 I CA 1.643 62.931 61.300 -0.020 0.000 1.411 497 I CB -0.353 37.638 38.000 -0.016 0.000 1.082 497 I HN 0.356 nan 8.210 nan 0.000 0.420 498 E N 0.634 120.801 120.200 -0.055 0.000 2.122 498 E HA -0.177 4.188 4.350 0.026 0.000 0.190 498 E C 0.395 177.018 176.600 0.038 0.000 0.977 498 E CA 0.601 56.999 56.400 -0.004 0.000 0.820 498 E CB 0.334 30.049 29.700 0.025 0.000 0.770 498 E HN 0.159 nan 8.360 nan 0.000 0.462 499 D N -0.092 120.300 120.400 -0.013 0.000 2.456 499 D HA 0.010 4.665 4.640 0.026 0.000 0.219 499 D C 0.509 176.866 176.300 0.096 0.000 1.126 499 D CA -0.072 53.974 54.000 0.077 0.000 0.890 499 D CB 0.408 41.265 40.800 0.095 0.000 1.025 499 D HN 0.239 nan 8.370 nan 0.000 0.511 500 H N 2.096 121.184 119.070 0.031 0.000 2.326 500 H HA -0.091 4.480 4.556 0.025 0.000 0.301 500 H C 1.161 176.509 175.328 0.035 0.000 1.081 500 H CA 1.270 57.336 56.048 0.029 0.000 1.334 500 H CB 0.673 30.451 29.762 0.027 0.000 1.385 500 H HN 0.288 nan 8.280 nan 0.000 0.504 501 S N 0.599 116.328 115.700 0.047 0.000 2.399 501 S HA -0.077 4.408 4.470 0.026 0.000 0.231 501 S C 1.403 175.993 174.600 -0.016 0.000 1.022 501 S CA 0.949 59.144 58.200 -0.008 0.000 0.983 501 S CB -0.001 63.233 63.200 0.056 0.000 0.803 501 S HN 0.520 nan 8.310 nan 0.000 0.480 502 N N 0.520 119.235 118.700 0.026 0.000 2.214 502 N HA 0.176 4.931 4.740 0.026 0.000 0.214 502 N C 1.256 176.781 175.510 0.026 0.000 1.132 502 N CA -0.091 52.982 53.050 0.039 0.000 0.856 502 N CB 0.223 38.770 38.487 0.100 0.000 1.020 502 N HN 0.340 nan 8.380 nan 0.000 0.509 503 R N 1.053 121.547 120.500 -0.009 0.000 2.094 503 R HA -0.112 4.244 4.340 0.026 0.000 0.239 503 R C 1.508 177.833 176.300 0.042 0.000 1.137 503 R CA 2.042 58.145 56.100 0.005 0.000 0.943 503 R CB -0.212 30.077 30.300 -0.018 0.000 0.850 503 R HN -0.010 nan 8.270 nan 0.000 0.433 504 T N 0.616 115.181 114.554 0.020 0.000 2.684 504 T HA -0.157 4.209 4.350 0.026 0.000 0.267 504 T C 1.788 176.532 174.700 0.073 0.000 1.036 504 T CA 1.805 63.930 62.100 0.043 0.000 1.148 504 T CB -0.203 68.653 68.868 -0.019 0.000 0.863 504 T HN 0.400 nan 8.240 nan 0.000 0.436 505 R N 0.523 121.051 120.500 0.046 0.000 2.081 505 R HA 0.051 4.407 4.340 0.026 0.000 0.235 505 R C 2.463 178.814 176.300 0.086 0.000 1.131 505 R CA 1.047 57.178 56.100 0.052 0.000 0.960 505 R CB -0.550 29.771 30.300 0.034 0.000 0.856 505 R HN 0.356 nan 8.270 nan 0.000 0.436 506 L N 0.262 121.542 121.223 0.096 0.000 2.141 506 L HA -0.077 4.279 4.340 0.026 0.000 0.209 506 L C 2.694 179.644 176.870 0.134 0.000 1.094 506 L CA 0.938 55.848 54.840 0.117 0.000 0.763 506 L CB -0.537 41.562 42.059 0.068 0.000 0.908 506 L HN 0.220 nan 8.230 nan 0.000 0.437 507 A N 0.514 123.427 122.820 0.156 0.000 1.908 507 A HA -0.241 4.095 4.320 0.026 0.000 0.218 507 A C 2.273 179.959 177.584 0.169 0.000 1.181 507 A CA 1.815 53.976 52.037 0.207 0.000 0.627 507 A CB -0.362 18.871 19.000 0.389 0.000 0.818 507 A HN 0.373 nan 8.150 nan 0.000 0.445 508 K N -0.503 120.029 120.400 0.220 0.000 2.365 508 K HA 0.144 4.479 4.320 0.026 0.000 0.199 508 K C 1.336 177.938 176.600 0.002 0.000 1.045 508 K CA 0.671 57.047 56.287 0.149 0.000 0.962 508 K CB -0.170 32.417 32.500 0.145 0.000 0.759 508 K HN 0.469 nan 8.250 nan 0.000 0.469 509 L N 0.962 122.208 121.223 0.039 0.000 2.509 509 L HA 0.091 4.446 4.340 0.026 0.000 0.222 509 L C 0.683 177.628 176.870 0.125 0.000 1.123 509 L CA -0.117 54.762 54.840 0.065 0.000 0.856 509 L CB -0.130 42.049 42.059 0.201 0.000 0.985 509 L HN 0.094 nan 8.230 nan 0.000 0.456 510 L N 0.969 122.184 121.223 -0.013 0.000 2.483 510 L HA 0.107 4.463 4.340 0.026 0.000 0.275 510 L C 0.116 176.508 176.870 -0.796 0.000 1.220 510 L CA 0.240 54.900 54.840 -0.300 0.000 0.833 510 L CB 0.130 42.028 42.059 -0.269 0.000 1.102 510 L HN 0.130 nan 8.230 nan 0.000 0.490 511 R N 2.868 122.410 120.500 -1.595 0.000 2.564 511 R HA 0.597 4.952 4.340 0.026 0.000 0.284 511 R C -1.454 174.162 176.300 -1.140 0.000 1.031 511 R CA -0.686 54.606 56.100 -1.347 0.000 0.904 511 R CB 1.785 31.048 30.300 -1.729 0.000 1.199 511 R HN 0.341 nan 8.270 nan 0.000 0.443 512 F N 0.198 120.016 119.950 -0.220 0.000 2.599 512 F HA 0.393 4.938 4.527 0.031 0.000 0.311 512 F C 0.611 176.421 175.800 0.015 0.000 1.076 512 F CA -1.049 56.930 58.000 -0.035 0.000 0.937 512 F CB 1.801 40.794 39.000 -0.012 0.000 1.282 512 F HN 0.116 nan 8.300 nan 0.000 0.460 513 Q N 1.192 121.175 119.800 0.305 0.000 2.373 513 Q HA 0.510 4.866 4.340 0.026 0.000 0.255 513 Q C -0.306 175.853 176.000 0.265 0.000 0.980 513 Q CA -0.318 55.647 55.803 0.270 0.000 0.882 513 Q CB 1.468 30.392 28.738 0.310 0.000 1.249 513 Q HN 0.755 nan 8.270 nan 0.000 0.438 514 S N -1.136 114.701 115.700 0.228 0.000 2.697 514 S HA 0.258 4.743 4.470 0.026 0.000 0.289 514 S C 0.643 175.305 174.600 0.103 0.000 1.149 514 S CA -0.250 57.989 58.200 0.064 0.000 0.850 514 S CB 1.359 64.646 63.200 0.145 0.000 1.151 514 S HN 0.667 nan 8.310 nan 0.000 0.491 515 S N -0.066 115.561 115.700 -0.123 0.000 2.500 515 S HA -0.202 4.284 4.470 0.026 0.000 0.239 515 S C 1.549 176.266 174.600 0.195 0.000 0.989 515 S CA 1.667 59.955 58.200 0.148 0.000 0.951 515 S CB -1.048 62.205 63.200 0.089 0.000 0.759 515 S HN 0.896 nan 8.310 nan 0.000 0.523 516 H N 1.466 120.591 119.070 0.092 0.000 2.265 516 H HA -0.033 4.539 4.556 0.026 0.000 0.295 516 H C 0.985 176.403 175.328 0.151 0.000 1.084 516 H CA 2.335 58.440 56.048 0.095 0.000 1.261 516 H CB -0.228 29.582 29.762 0.079 0.000 1.360 516 H HN 0.651 nan 8.280 nan 0.000 0.487 517 H N -1.201 117.879 119.070 0.017 0.000 2.747 517 H HA 0.167 4.739 4.556 0.026 0.000 0.371 517 H C -1.724 173.642 175.328 0.063 0.000 1.161 517 H CA -1.754 54.271 56.048 -0.039 0.000 1.167 517 H CB 2.259 32.007 29.762 -0.023 0.000 1.732 517 H HN 0.155 nan 8.280 nan 0.000 0.544 518 P HA -0.094 nan 4.420 nan 0.000 0.221 518 P C 0.764 178.165 177.300 0.168 0.000 1.150 518 P CA 1.382 64.473 63.100 -0.015 0.000 0.800 518 P CB 0.570 32.181 31.700 -0.148 0.000 0.787 519 S N -3.786 112.158 115.700 0.406 0.000 2.648 519 S HA 0.109 4.595 4.470 0.026 0.000 0.270 519 S C 0.410 175.144 174.600 0.223 0.000 1.082 519 S CA -0.440 57.932 58.200 0.287 0.000 1.116 519 S CB -0.455 62.865 63.200 0.200 0.000 1.040 519 S HN -0.138 nan 8.310 nan 0.000 0.572 520 D N 3.428 123.934 120.400 0.176 0.000 2.443 520 D HA 0.276 4.932 4.640 0.026 0.000 0.239 520 D C 0.511 176.837 176.300 0.043 0.000 1.136 520 D CA 0.096 54.053 54.000 -0.070 0.000 0.879 520 D CB 0.754 41.322 40.800 -0.388 0.000 1.195 520 D HN 0.656 nan 8.370 nan 0.000 0.443 521 I N -1.774 118.797 120.570 0.002 0.000 2.577 521 I HA 0.490 4.675 4.170 0.026 0.000 0.300 521 I C 0.135 176.230 176.117 -0.037 0.000 0.990 521 I CA -0.411 60.880 61.300 -0.015 0.000 1.283 521 I CB 1.841 39.773 38.000 -0.113 0.000 1.411 521 I HN 0.038 nan 8.210 nan 0.000 0.515 522 T N 3.141 117.682 114.554 -0.021 0.000 2.887 522 T HA 0.477 4.842 4.350 0.026 0.000 0.288 522 T C -0.137 174.515 174.700 -0.080 0.000 1.021 522 T CA -0.432 61.662 62.100 -0.010 0.000 1.000 522 T CB 1.336 70.256 68.868 0.085 0.000 1.034 522 T HN 0.936 nan 8.240 nan 0.000 0.467 523 S N 3.672 119.320 115.700 -0.087 0.000 2.652 523 S HA 0.414 4.899 4.470 0.026 0.000 0.270 523 S C 1.631 176.181 174.600 -0.083 0.000 1.243 523 S CA -0.896 57.224 58.200 -0.132 0.000 0.999 523 S CB 0.516 63.646 63.200 -0.117 0.000 0.973 523 S HN 0.681 nan 8.310 nan 0.000 0.544 524 L N 0.231 121.327 121.223 -0.212 0.000 2.141 524 L HA -0.087 4.269 4.340 0.026 0.000 0.209 524 L C 1.958 178.763 176.870 -0.109 0.000 1.094 524 L CA 1.203 55.818 54.840 -0.375 0.000 0.763 524 L CB -0.661 40.697 42.059 -1.169 0.000 0.908 524 L HN 0.658 nan 8.230 nan 0.000 0.437 525 D N -0.060 120.374 120.400 0.056 0.000 2.117 525 D HA -0.189 4.467 4.640 0.026 0.000 0.197 525 D C 2.323 178.692 176.300 0.114 0.000 0.987 525 D CA 1.115 55.243 54.000 0.215 0.000 0.829 525 D CB -0.033 40.864 40.800 0.163 0.000 0.961 525 D HN 0.332 nan 8.370 nan 0.000 0.460 526 Q N -1.019 118.813 119.800 0.054 0.000 2.170 526 Q HA -0.171 4.185 4.340 0.026 0.000 0.203 526 Q C 1.921 177.926 176.000 0.009 0.000 0.976 526 Q CA 0.889 56.699 55.803 0.011 0.000 0.858 526 Q CB -0.148 28.581 28.738 -0.015 0.000 0.907 526 Q HN 0.458 nan 8.270 nan 0.000 0.433 527 Y N 0.442 120.704 120.300 -0.064 0.000 2.163 527 Y HA -0.251 4.313 4.550 0.023 0.000 0.288 527 Y C 2.054 177.928 175.900 -0.043 0.000 1.136 527 Y CA 1.190 59.251 58.100 -0.064 0.000 1.147 527 Y CB -0.031 38.398 38.460 -0.053 0.000 0.987 527 Y HN -0.151 nan 8.280 nan 0.000 0.509 528 V N 0.663 120.737 119.914 0.266 0.000 2.255 528 V HA -0.309 3.827 4.120 0.026 0.000 0.247 528 V C 2.277 178.395 176.094 0.040 0.000 1.051 528 V CA 2.278 64.690 62.300 0.186 0.000 1.018 528 V CB -0.828 31.125 31.823 0.216 0.000 0.641 528 V HN 0.411 nan 8.190 nan 0.000 0.445 529 E N 0.534 120.742 120.200 0.014 0.000 2.267 529 E HA -0.205 4.161 4.350 0.026 0.000 0.197 529 E C 2.152 178.703 176.600 -0.081 0.000 0.998 529 E CA 1.398 57.781 56.400 -0.029 0.000 0.830 529 E CB -0.207 29.478 29.700 -0.024 0.000 0.751 529 E HN 0.514 nan 8.360 nan 0.000 0.491 530 R N -0.708 119.704 120.500 -0.147 0.000 2.300 530 R HA 0.229 4.584 4.340 0.026 0.000 0.199 530 R C 0.397 176.563 176.300 -0.223 0.000 0.920 530 R CA -0.128 55.841 56.100 -0.217 0.000 1.046 530 R CB 0.011 30.103 30.300 -0.346 0.000 0.984 530 R HN 0.254 nan 8.270 nan 0.000 0.493 531 M N 1.455 120.942 119.600 -0.188 0.000 2.250 531 M HA 0.021 4.516 4.480 0.026 0.000 0.325 531 M C 0.298 176.558 176.300 -0.067 0.000 1.084 531 M CA 0.875 56.105 55.300 -0.116 0.000 1.161 531 M CB 0.428 33.018 32.600 -0.016 0.000 1.481 531 M HN -0.168 nan 8.290 nan 0.000 0.449 532 K N 1.516 121.895 120.400 -0.035 0.000 2.202 532 K HA 0.011 4.347 4.320 0.026 0.000 0.264 532 K C 0.913 177.512 176.600 -0.002 0.000 1.010 532 K CA -0.255 56.006 56.287 -0.044 0.000 0.940 532 K CB 0.658 33.103 32.500 -0.091 0.000 0.983 532 K HN 0.653 nan 8.250 nan 0.000 0.475 533 E N 1.930 122.122 120.200 -0.013 0.000 2.108 533 E HA -0.299 4.067 4.350 0.026 0.000 0.203 533 E C 0.948 177.556 176.600 0.014 0.000 1.022 533 E CA 2.230 58.628 56.400 -0.003 0.000 0.823 533 E CB 0.120 29.816 29.700 -0.006 0.000 0.744 533 E HN 0.540 nan 8.360 nan 0.000 0.456 534 K N 1.169 121.589 120.400 0.033 0.000 2.681 534 K HA 0.144 4.480 4.320 0.026 0.000 0.211 534 K C 0.087 176.733 176.600 0.075 0.000 1.075 534 K CA -0.099 56.215 56.287 0.045 0.000 1.141 534 K CB 0.340 32.868 32.500 0.047 0.000 0.896 534 K HN 0.229 nan 8.250 nan 0.000 0.470 535 Q N 0.797 120.649 119.800 0.087 0.000 2.325 535 Q HA 0.220 4.575 4.340 0.026 0.000 0.262 535 Q C -0.966 175.046 176.000 0.020 0.000 0.968 535 Q CA -0.442 55.429 55.803 0.114 0.000 0.877 535 Q CB 1.325 30.200 28.738 0.228 0.000 1.253 535 Q HN 0.330 nan 8.270 nan 0.000 0.448 536 D N 2.966 123.344 120.400 -0.037 0.000 2.398 536 D HA 0.150 4.806 4.640 0.026 0.000 0.210 536 D C -0.627 175.574 176.300 -0.165 0.000 1.094 536 D CA 0.435 54.388 54.000 -0.079 0.000 0.839 536 D CB 0.696 41.458 40.800 -0.063 0.000 0.963 536 D HN 0.365 nan 8.370 nan 0.000 0.506 537 K N 0.530 120.761 120.400 -0.281 0.000 2.316 537 K HA 0.519 4.854 4.320 0.026 0.000 0.251 537 K C -0.337 175.896 176.600 -0.611 0.000 0.934 537 K CA -0.721 55.276 56.287 -0.483 0.000 0.802 537 K CB 2.793 34.924 32.500 -0.615 0.000 1.171 537 K HN -0.181 nan 8.250 nan 0.000 0.426 538 I N 3.418 123.657 120.570 -0.553 0.000 2.301 538 I HA 0.166 4.351 4.170 0.026 0.000 0.292 538 I C -0.629 175.255 176.117 -0.388 0.000 1.046 538 I CA -0.546 60.426 61.300 -0.547 0.000 1.282 538 I CB 0.161 37.629 38.000 -0.887 0.000 1.409 538 I HN 0.395 nan 8.210 nan 0.000 0.484 539 Y N 7.082 127.388 120.300 0.011 0.000 2.316 539 Y HA 0.406 4.961 4.550 0.009 0.000 0.331 539 Y C 0.044 175.988 175.900 0.074 0.000 1.083 539 Y CA -0.554 57.556 58.100 0.018 0.000 1.206 539 Y CB 0.813 39.273 38.460 -0.001 0.000 1.195 539 Y HN 0.450 nan 8.280 nan 0.000 0.497 540 F N 2.150 122.150 119.950 0.085 0.000 2.588 540 F HA 0.749 5.298 4.527 0.037 0.000 0.310 540 F C -1.445 174.372 175.800 0.029 0.000 1.082 540 F CA -1.725 56.272 58.000 -0.006 0.000 0.929 540 F CB 1.587 40.525 39.000 -0.103 0.000 1.254 540 F HN 0.330 nan 8.300 nan 0.000 0.455 541 M N 4.100 123.812 119.600 0.186 0.000 2.243 541 M HA 0.812 5.308 4.480 0.026 0.000 0.324 541 M C -1.392 175.075 176.300 0.278 0.000 1.031 541 M CA -0.771 54.630 55.300 0.168 0.000 0.949 541 M CB 1.448 34.242 32.600 0.323 0.000 1.615 541 M HN 0.946 nan 8.290 nan 0.000 0.430 542 A N 3.222 126.152 122.820 0.184 0.000 2.324 542 A HA 0.973 5.308 4.320 0.026 0.000 0.330 542 A C -0.077 177.555 177.584 0.080 0.000 1.165 542 A CA 0.042 52.178 52.037 0.164 0.000 0.813 542 A CB 0.730 19.826 19.000 0.160 0.000 1.197 542 A HN 1.066 nan 8.150 nan 0.000 0.484 543 G N -0.780 108.056 108.800 0.059 0.000 2.682 543 G HA2 0.473 4.449 3.960 0.026 0.000 0.303 543 G HA3 0.473 4.449 3.960 0.026 0.000 0.303 543 G C 0.567 175.470 174.900 0.005 0.000 1.341 543 G CA 0.426 45.536 45.100 0.017 0.000 0.784 543 G HN 1.320 nan 8.290 nan 0.000 0.497 544 S N -1.561 114.133 115.700 -0.010 0.000 2.501 544 S HA 0.379 4.865 4.470 0.026 0.000 0.220 544 S C 1.018 175.618 174.600 -0.000 0.000 0.997 544 S CA 1.113 59.307 58.200 -0.009 0.000 0.919 544 S CB -0.270 62.919 63.200 -0.018 0.000 0.778 544 S HN 1.889 nan 8.310 nan 0.000 0.523 545 S N -0.441 115.256 115.700 -0.005 0.000 2.615 545 S HA 0.633 5.119 4.470 0.026 0.000 0.269 545 S C 0.151 174.734 174.600 -0.028 0.000 1.161 545 S CA -0.777 57.419 58.200 -0.006 0.000 0.817 545 S CB 1.603 64.793 63.200 -0.017 0.000 1.131 545 S HN 0.065 nan 8.310 nan 0.000 0.467 546 R N 1.451 121.934 120.500 -0.028 0.000 2.080 546 R HA 0.052 4.407 4.340 0.026 0.000 0.236 546 R C 1.685 177.880 176.300 -0.174 0.000 1.137 546 R CA 2.020 58.069 56.100 -0.085 0.000 0.943 546 R CB -0.873 29.414 30.300 -0.023 0.000 0.846 546 R HN 0.642 nan 8.270 nan 0.000 0.431 547 K N 0.975 121.312 120.400 -0.106 0.000 2.032 547 K HA -0.200 4.135 4.320 0.026 0.000 0.209 547 K C 1.940 178.470 176.600 -0.117 0.000 1.048 547 K CA 2.180 58.404 56.287 -0.106 0.000 0.927 547 K CB -0.481 31.982 32.500 -0.061 0.000 0.712 547 K HN 0.718 nan 8.250 nan 0.000 0.441 548 E N 0.553 120.699 120.200 -0.091 0.000 2.152 548 E HA -0.053 4.313 4.350 0.026 0.000 0.192 548 E C 1.970 178.518 176.600 -0.086 0.000 0.983 548 E CA 1.019 57.373 56.400 -0.077 0.000 0.818 548 E CB -0.169 29.499 29.700 -0.053 0.000 0.758 548 E HN 0.161 nan 8.360 nan 0.000 0.467 549 A N 2.222 124.968 122.820 -0.124 0.000 1.873 549 A HA -0.236 4.100 4.320 0.026 0.000 0.215 549 A C 2.197 179.639 177.584 -0.236 0.000 1.186 549 A CA 1.583 53.550 52.037 -0.117 0.000 0.616 549 A CB -0.673 18.266 19.000 -0.102 0.000 0.823 549 A HN 0.554 nan 8.150 nan 0.000 0.442 550 E N 0.242 120.130 120.200 -0.520 0.000 2.274 550 E HA -0.097 4.268 4.350 0.026 0.000 0.194 550 E C 1.540 178.066 176.600 -0.125 0.000 0.996 550 E CA 1.321 57.451 56.400 -0.450 0.000 0.840 550 E CB -0.279 29.107 29.700 -0.525 0.000 0.772 550 E HN 0.598 nan 8.360 nan 0.000 0.491 551 S N 0.224 115.858 115.700 -0.111 0.000 2.556 551 S HA 0.096 4.582 4.470 0.026 0.000 0.216 551 S C 0.783 175.343 174.600 -0.067 0.000 0.970 551 S CA -0.350 57.809 58.200 -0.069 0.000 0.912 551 S CB 0.313 63.472 63.200 -0.069 0.000 0.790 551 S HN 0.154 nan 8.310 nan 0.000 0.504 552 S N 3.324 118.992 115.700 -0.052 0.000 2.563 552 S HA 0.208 4.693 4.470 0.026 0.000 0.284 552 S C -0.990 173.529 174.600 -0.136 0.000 1.331 552 S CA -1.071 57.081 58.200 -0.080 0.000 1.047 552 S CB 0.780 64.020 63.200 0.066 0.000 0.859 552 S HN 0.283 nan 8.310 nan 0.000 0.514 553 P HA -0.070 nan 4.420 nan 0.000 0.217 553 P C 1.165 178.337 177.300 -0.213 0.000 1.151 553 P CA 1.376 64.287 63.100 -0.316 0.000 0.828 553 P CB -0.182 31.239 31.700 -0.466 0.000 0.788 554 F N 0.693 120.634 119.950 -0.015 0.000 2.225 554 F HA -0.156 4.386 4.527 0.024 0.000 0.302 554 F C 2.161 177.960 175.800 -0.001 0.000 1.068 554 F CA 1.048 59.040 58.000 -0.014 0.000 1.327 554 F CB -1.080 37.906 39.000 -0.024 0.000 1.043 554 F HN -0.156 nan 8.300 nan 0.000 0.506 555 V N -3.303 116.722 119.914 0.184 0.000 3.647 555 V HA 0.088 4.224 4.120 0.026 0.000 0.279 555 V C 1.422 177.581 176.094 0.109 0.000 1.314 555 V CA 0.278 62.667 62.300 0.148 0.000 1.125 555 V CB -0.365 31.585 31.823 0.211 0.000 0.907 555 V HN 0.239 nan 8.190 nan 0.000 0.434 556 E N 1.307 121.547 120.200 0.066 0.000 2.033 556 E HA -0.254 4.112 4.350 0.026 0.000 0.199 556 E C 2.328 178.961 176.600 0.056 0.000 1.011 556 E CA 2.135 58.558 56.400 0.038 0.000 0.815 556 E CB -0.175 29.518 29.700 -0.013 0.000 0.755 556 E HN 0.572 nan 8.360 nan 0.000 0.451 557 R N 0.339 120.871 120.500 0.052 0.000 2.119 557 R HA -0.031 4.325 4.340 0.026 0.000 0.222 557 R C 2.351 178.807 176.300 0.260 0.000 1.088 557 R CA 0.474 56.609 56.100 0.059 0.000 0.984 557 R CB -0.036 30.166 30.300 -0.164 0.000 0.884 557 R HN 0.115 nan 8.270 nan 0.000 0.447 558 L N 0.416 121.827 121.223 0.314 0.000 2.042 558 L HA -0.220 4.136 4.340 0.026 0.000 0.210 558 L C 2.237 179.265 176.870 0.264 0.000 1.076 558 L CA 1.312 56.317 54.840 0.275 0.000 0.749 558 L CB -0.354 41.656 42.059 -0.082 0.000 0.893 558 L HN 0.258 nan 8.230 nan 0.000 0.432 559 L N -0.411 120.914 121.223 0.170 0.000 2.056 559 L HA -0.234 4.122 4.340 0.026 0.000 0.207 559 L C 2.693 179.631 176.870 0.113 0.000 1.078 559 L CA 1.344 56.267 54.840 0.138 0.000 0.749 559 L CB -0.513 41.620 42.059 0.122 0.000 0.901 559 L HN 0.289 nan 8.230 nan 0.000 0.433 560 K N 0.212 120.678 120.400 0.109 0.000 2.097 560 K HA -0.152 4.184 4.320 0.026 0.000 0.205 560 K C 1.895 178.540 176.600 0.074 0.000 1.050 560 K CA 0.979 57.309 56.287 0.072 0.000 0.938 560 K CB 0.222 32.750 32.500 0.047 0.000 0.718 560 K HN 0.033 nan 8.250 nan 0.000 0.442 561 K N -0.449 120.036 120.400 0.141 0.000 2.504 561 K HA 0.007 4.342 4.320 0.026 0.000 0.195 561 K C 0.985 177.535 176.600 -0.083 0.000 1.036 561 K CA 0.959 57.307 56.287 0.102 0.000 0.984 561 K CB 0.278 32.972 32.500 0.323 0.000 0.788 561 K HN 0.506 nan 8.250 nan 0.000 0.488 562 G N 0.652 109.425 108.800 -0.044 0.000 2.134 562 G HA2 -0.251 3.725 3.960 0.026 0.000 0.209 562 G HA3 -0.251 3.725 3.960 0.026 0.000 0.209 562 G C -0.430 174.363 174.900 -0.178 0.000 0.993 562 G CA -0.347 44.684 45.100 -0.116 0.000 0.669 562 G HN 0.203 nan 8.290 nan 0.000 0.519 563 Y N 0.826 121.133 120.300 0.011 0.000 2.299 563 Y HA 0.529 5.105 4.550 0.043 0.000 0.326 563 Y C 0.866 176.775 175.900 0.015 0.000 1.164 563 Y CA -0.367 57.737 58.100 0.007 0.000 1.234 563 Y CB 0.900 39.343 38.460 -0.028 0.000 1.219 563 Y HN 0.285 nan 8.280 nan 0.000 0.497 564 E N 1.904 122.184 120.200 0.133 0.000 2.301 564 E HA 0.522 4.888 4.350 0.026 0.000 0.275 564 E C -1.611 175.157 176.600 0.281 0.000 1.030 564 E CA -0.536 55.913 56.400 0.080 0.000 0.852 564 E CB 0.949 30.530 29.700 -0.199 0.000 1.060 564 E HN 0.439 nan 8.360 nan 0.000 0.401 565 V N 5.816 125.814 119.914 0.139 0.000 2.444 565 V HA 0.245 4.381 4.120 0.026 0.000 0.294 565 V C -0.025 175.939 176.094 -0.218 0.000 1.022 565 V CA -0.914 61.419 62.300 0.054 0.000 0.850 565 V CB 1.415 33.208 31.823 -0.050 0.000 0.992 565 V HN 0.693 nan 8.190 nan 0.000 0.426 566 I N 4.678 125.225 120.570 -0.038 0.000 2.588 566 I HA 0.207 4.393 4.170 0.026 0.000 0.283 566 I C -0.293 175.744 176.117 -0.133 0.000 1.119 566 I CA 0.234 61.472 61.300 -0.103 0.000 1.419 566 I CB 0.204 38.136 38.000 -0.114 0.000 1.394 566 I HN 0.554 nan 8.210 nan 0.000 0.562 567 Y N 6.071 126.456 120.300 0.141 0.000 2.328 567 Y HA 0.453 5.018 4.550 0.025 0.000 0.337 567 Y C 0.016 175.975 175.900 0.098 0.000 0.966 567 Y CA -0.836 57.339 58.100 0.125 0.000 1.136 567 Y CB 1.392 39.928 38.460 0.127 0.000 1.170 567 Y HN 0.278 nan 8.280 nan 0.000 0.470 568 L N 3.770 125.125 121.223 0.219 0.000 2.265 568 L HA 0.336 4.692 4.340 0.026 0.000 0.289 568 L C 0.703 177.654 176.870 0.134 0.000 1.033 568 L CA -0.309 54.601 54.840 0.116 0.000 0.814 568 L CB 1.496 43.532 42.059 -0.038 0.000 1.203 568 L HN 0.782 nan 8.230 nan 0.000 0.423 569 T N -2.090 112.552 114.554 0.146 0.000 3.040 569 T HA 0.272 4.638 4.350 0.026 0.000 0.266 569 T C 0.393 175.137 174.700 0.073 0.000 1.005 569 T CA -0.305 61.855 62.100 0.101 0.000 0.906 569 T CB 0.255 69.186 68.868 0.106 0.000 1.082 569 T HN 0.501 nan 8.240 nan 0.000 0.531 570 E N 1.937 122.187 120.200 0.083 0.000 2.221 570 E HA 0.319 4.685 4.350 0.026 0.000 0.268 570 E C -1.927 174.689 176.600 0.026 0.000 0.933 570 E CA -2.717 53.718 56.400 0.060 0.000 0.809 570 E CB 2.154 31.903 29.700 0.082 0.000 1.190 570 E HN -0.057 nan 8.360 nan 0.000 0.406 571 P HA -0.133 nan 4.420 nan 0.000 0.218 571 P C 1.343 178.641 177.300 -0.003 0.000 1.149 571 P CA 0.795 63.889 63.100 -0.010 0.000 0.817 571 P CB 0.275 31.998 31.700 0.039 0.000 0.785 572 V N 0.499 120.476 119.914 0.106 0.000 2.871 572 V HA -0.129 4.007 4.120 0.026 0.000 0.256 572 V C 1.724 177.891 176.094 0.121 0.000 1.082 572 V CA 1.738 64.171 62.300 0.221 0.000 1.105 572 V CB -1.079 30.849 31.823 0.175 0.000 0.713 572 V HN -0.069 nan 8.190 nan 0.000 0.473 573 D N 0.181 120.616 120.400 0.059 0.000 2.133 573 D HA -0.247 4.409 4.640 0.026 0.000 0.195 573 D C 2.031 178.242 176.300 -0.149 0.000 0.997 573 D CA 1.870 55.893 54.000 0.038 0.000 0.840 573 D CB -0.074 40.753 40.800 0.046 0.000 0.947 573 D HN 0.586 nan 8.370 nan 0.000 0.452 574 E N -0.504 119.562 120.200 -0.223 0.000 2.051 574 E HA -0.183 4.182 4.350 0.026 0.000 0.192 574 E C 1.971 178.425 176.600 -0.242 0.000 0.991 574 E CA 0.986 57.204 56.400 -0.304 0.000 0.799 574 E CB -0.196 29.283 29.700 -0.368 0.000 0.748 574 E HN 0.337 nan 8.360 nan 0.000 0.449 575 Y N -0.275 119.979 120.300 -0.076 0.000 2.181 575 Y HA -0.231 4.336 4.550 0.027 0.000 0.288 575 Y C 2.678 178.529 175.900 -0.082 0.000 1.146 575 Y CA 0.992 59.057 58.100 -0.057 0.000 1.164 575 Y CB -1.230 37.214 38.460 -0.027 0.000 0.982 575 Y HN 0.293 nan 8.280 nan 0.000 0.515 576 C N 0.351 119.699 119.300 0.081 0.000 2.413 576 C HA -0.195 4.281 4.460 0.026 0.000 0.278 576 C C 2.671 177.580 174.990 -0.135 0.000 1.224 576 C CA 1.075 60.102 59.018 0.015 0.000 1.732 576 C CB -1.324 26.468 27.740 0.088 0.000 2.050 576 C HN 0.492 nan 8.230 nan 0.000 0.463 577 I N 0.892 121.258 120.570 -0.340 0.000 2.361 577 I HA -0.186 4.000 4.170 0.026 0.000 0.251 577 I C 2.551 178.383 176.117 -0.475 0.000 1.133 577 I CA 1.760 62.644 61.300 -0.693 0.000 1.413 577 I CB -1.748 35.562 38.000 -1.149 0.000 1.073 577 I HN 0.625 nan 8.210 nan 0.000 0.424 578 Q N 0.971 120.622 119.800 -0.247 0.000 2.224 578 Q HA -0.114 4.242 4.340 0.026 0.000 0.203 578 Q C 2.031 178.014 176.000 -0.029 0.000 0.970 578 Q CA 1.592 57.342 55.803 -0.088 0.000 0.865 578 Q CB 0.070 28.818 28.738 0.016 0.000 0.922 578 Q HN 0.478 nan 8.270 nan 0.000 0.445 579 A N 0.005 122.807 122.820 -0.030 0.000 2.208 579 A HA 0.106 4.442 4.320 0.026 0.000 0.209 579 A C 0.457 178.050 177.584 0.016 0.000 1.161 579 A CA -0.017 52.029 52.037 0.014 0.000 0.782 579 A CB 0.265 19.279 19.000 0.024 0.000 0.816 579 A HN 0.324 nan 8.150 nan 0.000 0.477 580 L N 1.117 122.316 121.223 -0.039 0.000 2.313 580 L HA 0.422 4.778 4.340 0.026 0.000 0.273 580 L C -1.783 175.149 176.870 0.102 0.000 1.028 580 L CA -1.940 52.916 54.840 0.028 0.000 0.871 580 L CB 1.569 43.611 42.059 -0.028 0.000 1.242 580 L HN -0.033 nan 8.230 nan 0.000 0.434 581 P HA -0.047 nan 4.420 nan 0.000 0.233 581 P C -0.655 176.765 177.300 0.201 0.000 1.167 581 P CA 0.660 63.847 63.100 0.145 0.000 0.770 581 P CB 0.280 32.040 31.700 0.100 0.000 0.837 582 E N -2.057 118.297 120.200 0.258 0.000 2.392 582 E HA 0.432 4.798 4.350 0.026 0.000 0.281 582 E C -1.974 174.784 176.600 0.263 0.000 1.088 582 E CA -0.973 55.544 56.400 0.196 0.000 0.850 582 E CB 0.439 30.175 29.700 0.060 0.000 1.267 582 E HN -0.141 nan 8.360 nan 0.000 0.438 583 F N 2.387 122.306 119.950 -0.052 0.000 2.539 583 F HA 0.360 4.902 4.527 0.024 0.000 0.328 583 F C -0.471 175.271 175.800 -0.097 0.000 1.148 583 F CA -0.408 57.568 58.000 -0.039 0.000 0.940 583 F CB 1.646 40.630 39.000 -0.027 0.000 1.194 583 F HN 0.772 nan 8.300 nan 0.000 0.438 584 D N 4.692 124.698 120.400 -0.657 0.000 2.689 584 D HA -0.168 4.488 4.640 0.026 0.000 0.237 584 D C 1.073 177.243 176.300 -0.217 0.000 1.148 584 D CA 2.040 55.745 54.000 -0.490 0.000 0.656 584 D CB -1.002 39.445 40.800 -0.589 0.000 1.050 584 D HN 1.447 nan 8.370 nan 0.000 0.426 585 G N -0.779 107.926 108.800 -0.157 0.000 2.205 585 G HA2 -0.367 3.609 3.960 0.026 0.000 0.261 585 G HA3 -0.367 3.609 3.960 0.026 0.000 0.261 585 G C 0.340 175.187 174.900 -0.089 0.000 0.980 585 G CA 0.727 45.768 45.100 -0.099 0.000 0.632 585 G HN 0.578 nan 8.290 nan 0.000 0.533 586 K N 0.977 121.311 120.400 -0.109 0.000 2.159 586 K HA 0.668 5.004 4.320 0.026 0.000 0.266 586 K C 0.498 176.976 176.600 -0.204 0.000 0.975 586 K CA -0.680 55.517 56.287 -0.149 0.000 0.865 586 K CB 0.798 33.198 32.500 -0.167 0.000 1.087 586 K HN 0.151 nan 8.250 nan 0.000 0.446 587 R N 2.196 122.590 120.500 -0.176 0.000 2.459 587 R HA 0.312 4.668 4.340 0.026 0.000 0.281 587 R C -0.219 175.948 176.300 -0.221 0.000 1.050 587 R CA -0.468 55.561 56.100 -0.119 0.000 1.055 587 R CB 0.207 30.477 30.300 -0.050 0.000 1.045 587 R HN 0.460 nan 8.270 nan 0.000 0.495 588 F N 0.948 120.866 119.950 -0.053 0.000 2.429 588 F HA 0.142 4.683 4.527 0.022 0.000 0.348 588 F C 0.966 176.771 175.800 0.008 0.000 1.109 588 F CA -0.038 57.947 58.000 -0.025 0.000 1.232 588 F CB 0.768 39.776 39.000 0.013 0.000 1.157 588 F HN 0.242 nan 8.300 nan 0.000 0.564 589 Q N 2.828 122.708 119.800 0.134 0.000 2.292 589 Q HA 0.252 4.608 4.340 0.026 0.000 0.270 589 Q C -1.145 174.716 176.000 -0.232 0.000 1.024 589 Q CA -0.813 54.980 55.803 -0.018 0.000 0.768 589 Q CB 1.261 29.935 28.738 -0.107 0.000 1.250 589 Q HN 0.497 nan 8.270 nan 0.000 0.447 590 N N 3.094 121.494 118.700 -0.499 0.000 2.420 590 N HA 0.020 4.775 4.740 0.026 0.000 0.262 590 N C 0.769 175.967 175.510 -0.520 0.000 1.144 590 N CA 0.183 52.615 53.050 -1.029 0.000 0.952 590 N CB 1.393 39.405 38.487 -0.792 0.000 1.081 590 N HN 0.600 nan 8.380 nan 0.000 0.480 591 V N 2.091 121.733 119.914 -0.454 0.000 3.241 591 V HA 0.028 4.164 4.120 0.026 0.000 0.269 591 V C 1.378 177.185 176.094 -0.478 0.000 1.151 591 V CA 1.699 63.836 62.300 -0.271 0.000 1.158 591 V CB -1.051 30.707 31.823 -0.108 0.000 0.764 591 V HN 0.609 nan 8.190 nan 0.000 0.508 592 A N -0.453 121.935 122.820 -0.720 0.000 2.308 592 A HA 0.387 4.723 4.320 0.026 0.000 0.217 592 A C 0.972 178.183 177.584 -0.622 0.000 1.216 592 A CA -0.071 51.227 52.037 -1.230 0.000 0.864 592 A CB -0.025 18.378 19.000 -0.995 0.000 0.902 592 A HN 0.633 nan 8.150 nan 0.000 0.499 593 K N 0.423 120.595 120.400 -0.379 0.000 2.295 593 K HA 0.449 4.785 4.320 0.026 0.000 0.239 593 K C -0.773 175.746 176.600 -0.135 0.000 0.991 593 K CA -0.695 55.472 56.287 -0.200 0.000 0.845 593 K CB 1.477 33.876 32.500 -0.167 0.000 1.197 593 K HN 0.289 nan 8.250 nan 0.000 0.441 594 E N -0.037 120.117 120.200 -0.076 0.000 2.373 594 E HA 0.219 4.585 4.350 0.026 0.000 0.267 594 E C 0.504 177.073 176.600 -0.051 0.000 1.032 594 E CA 0.197 56.573 56.400 -0.040 0.000 0.889 594 E CB 0.691 30.381 29.700 -0.016 0.000 0.984 594 E HN 0.875 nan 8.360 nan 0.000 0.425 595 G N 1.565 110.348 108.800 -0.027 0.000 2.370 595 G HA2 -0.200 3.776 3.960 0.026 0.000 0.174 595 G HA3 -0.200 3.776 3.960 0.026 0.000 0.174 595 G C 0.008 174.905 174.900 -0.006 0.000 1.002 595 G CA -0.572 44.511 45.100 -0.028 0.000 0.730 595 G HN 0.392 nan 8.290 nan 0.000 0.497 596 V N 3.365 123.277 119.914 -0.002 0.000 2.421 596 V HA 0.283 4.419 4.120 0.026 0.000 0.271 596 V C 0.151 176.192 176.094 -0.088 0.000 1.031 596 V CA -0.100 62.178 62.300 -0.037 0.000 1.032 596 V CB 0.934 32.712 31.823 -0.074 0.000 1.009 596 V HN 0.171 nan 8.190 nan 0.000 0.477 597 K N 5.861 126.165 120.400 -0.161 0.000 2.276 597 K HA 0.448 4.784 4.320 0.026 0.000 0.285 597 K C -0.853 175.518 176.600 -0.383 0.000 1.062 597 K CA 0.002 56.195 56.287 -0.158 0.000 0.918 597 K CB 0.817 33.269 32.500 -0.080 0.000 1.055 597 K HN 0.440 nan 8.250 nan 0.000 0.477 598 F N 3.263 123.200 119.950 -0.022 0.000 2.434 598 F HA 0.084 4.607 4.527 -0.006 0.000 0.355 598 F C 0.660 176.477 175.800 0.030 0.000 1.115 598 F CA -1.118 56.884 58.000 0.004 0.000 1.010 598 F CB 1.285 40.280 39.000 -0.008 0.000 1.234 598 F HN 0.472 nan 8.300 nan 0.000 0.439 599 D N 2.680 123.199 120.400 0.197 0.000 2.354 599 D HA 0.370 5.026 4.640 0.026 0.000 0.247 599 D C -0.545 175.836 176.300 0.135 0.000 1.138 599 D CA -0.316 53.766 54.000 0.136 0.000 0.958 599 D CB 1.408 42.270 40.800 0.103 0.000 1.144 599 D HN 0.698 nan 8.370 nan 0.000 0.458 600 E N -1.278 118.977 120.200 0.091 0.000 2.407 600 E HA 0.407 4.772 4.350 0.026 0.000 0.279 600 E C -1.100 175.531 176.600 0.051 0.000 1.012 600 E CA -1.000 55.443 56.400 0.071 0.000 0.800 600 E CB 0.939 30.677 29.700 0.063 0.000 1.276 600 E HN 0.482 nan 8.360 nan 0.000 0.452 601 S N 0.598 116.323 115.700 0.042 0.000 2.686 601 S HA 0.194 4.680 4.470 0.026 0.000 0.270 601 S C 0.906 175.523 174.600 0.028 0.000 1.194 601 S CA -0.335 57.884 58.200 0.032 0.000 0.990 601 S CB 1.183 64.399 63.200 0.027 0.000 1.029 601 S HN 0.663 nan 8.310 nan 0.000 0.560 602 E N 1.105 121.319 120.200 0.023 0.000 2.033 602 E HA -0.184 4.182 4.350 0.026 0.000 0.199 602 E C 2.390 179.002 176.600 0.020 0.000 1.011 602 E CA 1.745 58.157 56.400 0.021 0.000 0.815 602 E CB -0.566 29.145 29.700 0.017 0.000 0.755 602 E HN 0.829 nan 8.360 nan 0.000 0.451 603 K N 0.864 121.275 120.400 0.018 0.000 2.504 603 K HA -0.039 4.297 4.320 0.026 0.000 0.195 603 K C 1.858 178.469 176.600 0.018 0.000 1.036 603 K CA 1.535 57.832 56.287 0.017 0.000 0.984 603 K CB -0.669 31.840 32.500 0.015 0.000 0.788 603 K HN 0.112 nan 8.250 nan 0.000 0.488 604 T N -0.340 114.227 114.554 0.021 0.000 3.040 604 T HA 0.118 4.484 4.350 0.026 0.000 0.252 604 T C 2.574 177.288 174.700 0.023 0.000 1.064 604 T CA 0.917 63.030 62.100 0.022 0.000 1.110 604 T CB 0.374 69.258 68.868 0.027 0.000 0.921 604 T HN 0.629 nan 8.240 nan 0.000 0.480 605 K N 2.057 122.473 120.400 0.026 0.000 2.097 605 K HA -0.023 4.313 4.320 0.026 0.000 0.205 605 K C 1.947 178.561 176.600 0.024 0.000 1.050 605 K CA 1.387 57.690 56.287 0.027 0.000 0.938 605 K CB -0.852 31.665 32.500 0.028 0.000 0.718 605 K HN 0.577 nan 8.250 nan 0.000 0.442 606 E N 0.226 120.439 120.200 0.022 0.000 2.106 606 E HA -0.119 4.247 4.350 0.026 0.000 0.192 606 E C 2.384 178.998 176.600 0.023 0.000 0.984 606 E CA 1.097 57.510 56.400 0.022 0.000 0.806 606 E CB -0.062 29.649 29.700 0.019 0.000 0.750 606 E HN 0.530 nan 8.360 nan 0.000 0.458 607 S N 0.788 116.501 115.700 0.021 0.000 2.370 607 S HA -0.233 4.253 4.470 0.026 0.000 0.226 607 S C 2.046 176.661 174.600 0.025 0.000 1.033 607 S CA 1.515 59.728 58.200 0.022 0.000 1.011 607 S CB -0.060 63.150 63.200 0.017 0.000 0.852 607 S HN 0.184 nan 8.310 nan 0.000 0.457 608 R N 0.550 121.062 120.500 0.020 0.000 2.062 608 R HA 0.002 4.357 4.340 0.026 0.000 0.229 608 R C 2.376 178.694 176.300 0.030 0.000 1.128 608 R CA 1.682 57.792 56.100 0.016 0.000 0.960 608 R CB -0.499 29.806 30.300 0.007 0.000 0.855 608 R HN 0.552 nan 8.270 nan 0.000 0.432 609 E N -0.280 119.939 120.200 0.031 0.000 2.209 609 E HA -0.188 4.178 4.350 0.026 0.000 0.196 609 E C 1.552 178.179 176.600 0.046 0.000 0.993 609 E CA 1.089 57.511 56.400 0.037 0.000 0.819 609 E CB 0.006 29.724 29.700 0.031 0.000 0.745 609 E HN 0.515 nan 8.360 nan 0.000 0.477 610 A N 0.562 123.410 122.820 0.046 0.000 1.898 610 A HA -0.059 4.276 4.320 0.026 0.000 0.214 610 A C 2.043 179.675 177.584 0.080 0.000 1.183 610 A CA 0.745 52.812 52.037 0.050 0.000 0.622 610 A CB -0.313 18.710 19.000 0.039 0.000 0.824 610 A HN 0.269 nan 8.150 nan 0.000 0.444 611 I N -0.589 120.043 120.570 0.103 0.000 2.394 611 I HA -0.190 3.996 4.170 0.026 0.000 0.251 611 I C 2.421 178.686 176.117 0.246 0.000 1.136 611 I CA 1.435 62.853 61.300 0.196 0.000 1.425 611 I CB -0.269 37.819 38.000 0.147 0.000 1.079 611 I HN 0.470 nan 8.210 nan 0.000 0.425 612 E N 1.239 121.518 120.200 0.133 0.000 2.106 612 E HA -0.260 4.106 4.350 0.026 0.000 0.192 612 E C 1.961 178.639 176.600 0.130 0.000 0.984 612 E CA 1.119 57.587 56.400 0.113 0.000 0.806 612 E CB 0.212 29.950 29.700 0.062 0.000 0.750 612 E HN 0.107 nan 8.360 nan 0.000 0.458 613 K N 0.750 121.212 120.400 0.103 0.000 2.361 613 K HA -0.028 4.308 4.320 0.026 0.000 0.196 613 K C 1.664 178.303 176.600 0.065 0.000 1.039 613 K CA 0.612 56.944 56.287 0.076 0.000 1.001 613 K CB 0.163 32.692 32.500 0.049 0.000 0.795 613 K HN 0.114 nan 8.250 nan 0.000 0.495 614 E N -0.872 119.375 120.200 0.078 0.000 2.072 614 E HA -0.134 4.231 4.350 0.026 0.000 0.191 614 E C 0.594 177.128 176.600 -0.111 0.000 0.985 614 E CA 1.020 57.403 56.400 -0.029 0.000 0.801 614 E CB -0.038 29.635 29.700 -0.046 0.000 0.750 614 E HN 0.308 nan 8.360 nan 0.000 0.452 615 F N 0.956 120.916 119.950 0.017 0.000 2.773 615 F HA 0.107 4.653 4.527 0.031 0.000 0.304 615 F C 2.112 177.938 175.800 0.044 0.000 1.129 615 F CA 0.115 58.131 58.000 0.027 0.000 1.378 615 F CB 0.311 39.327 39.000 0.026 0.000 1.095 615 F HN 0.033 nan 8.300 nan 0.000 0.565 616 E N 1.592 121.891 120.200 0.164 0.000 2.110 616 E HA -0.147 4.219 4.350 0.026 0.000 0.193 616 E C -0.547 176.122 176.600 0.116 0.000 0.988 616 E CA 1.174 57.651 56.400 0.127 0.000 0.804 616 E CB -1.164 28.590 29.700 0.089 0.000 0.745 616 E HN 0.215 nan 8.360 nan 0.000 0.458 617 P HA -0.154 nan 4.420 nan 0.000 0.216 617 P C 1.796 179.187 177.300 0.151 0.000 1.150 617 P CA 0.819 63.968 63.100 0.082 0.000 0.837 617 P CB -0.113 31.595 31.700 0.013 0.000 0.786 618 L N -1.129 120.191 121.223 0.162 0.000 2.141 618 L HA -0.102 4.253 4.340 0.026 0.000 0.209 618 L C 2.285 179.361 176.870 0.343 0.000 1.094 618 L CA 1.535 56.536 54.840 0.268 0.000 0.763 618 L CB -1.494 40.725 42.059 0.267 0.000 0.908 618 L HN -0.196 nan 8.230 nan 0.000 0.437 619 L N -0.181 121.192 121.223 0.250 0.000 1.976 619 L HA -0.199 4.157 4.340 0.026 0.000 0.209 619 L C 2.359 179.332 176.870 0.173 0.000 1.071 619 L CA 1.609 56.570 54.840 0.201 0.000 0.746 619 L CB -1.465 40.685 42.059 0.151 0.000 0.890 619 L HN 0.318 nan 8.230 nan 0.000 0.432 620 N N -1.549 117.246 118.700 0.159 0.000 2.149 620 N HA -0.252 4.504 4.740 0.026 0.000 0.188 620 N C 1.641 177.240 175.510 0.148 0.000 1.019 620 N CA 1.124 54.250 53.050 0.125 0.000 0.857 620 N CB -0.486 38.067 38.487 0.110 0.000 0.997 620 N HN 0.507 nan 8.380 nan 0.000 0.426 621 W N 1.400 122.720 121.300 0.033 0.000 2.381 621 W HA 0.004 4.678 4.660 0.023 0.000 0.301 621 W C 2.110 178.639 176.519 0.017 0.000 1.205 621 W CA 1.132 58.492 57.345 0.024 0.000 1.285 621 W CB -0.252 29.226 29.460 0.030 0.000 1.133 621 W HN -0.041 nan 8.180 nan 0.000 0.521 622 M N 0.388 119.972 119.600 -0.027 0.000 2.132 622 M HA -0.163 4.333 4.480 0.026 0.000 0.263 622 M C 2.102 178.244 176.300 -0.263 0.000 1.065 622 M CA 1.918 57.059 55.300 -0.265 0.000 1.122 622 M CB -0.576 32.061 32.600 0.061 0.000 1.365 622 M HN -0.172 nan 8.290 nan 0.000 0.411 623 K N 1.141 121.476 120.400 -0.109 0.000 2.155 623 K HA -0.094 4.242 4.320 0.026 0.000 0.203 623 K C 1.025 177.546 176.600 -0.131 0.000 1.052 623 K CA 2.039 58.266 56.287 -0.101 0.000 0.948 623 K CB -0.505 31.983 32.500 -0.019 0.000 0.728 623 K HN 0.406 nan 8.250 nan 0.000 0.448 624 D N -0.973 119.345 120.400 -0.136 0.000 2.479 624 D HA 0.244 4.900 4.640 0.026 0.000 0.218 624 D C 1.221 177.417 176.300 -0.173 0.000 1.177 624 D CA 0.150 54.080 54.000 -0.118 0.000 0.830 624 D CB 0.041 40.815 40.800 -0.045 0.000 1.014 624 D HN 0.151 nan 8.370 nan 0.000 0.503 625 K N -1.684 118.521 120.400 -0.326 0.000 3.157 625 K HA 0.454 4.790 4.320 0.026 0.000 0.227 625 K C 2.006 178.298 176.600 -0.514 0.000 2.067 625 K CA 0.971 57.035 56.287 -0.373 0.000 1.439 625 K CB -0.330 31.946 32.500 -0.374 0.000 2.372 625 K HN 0.101 nan 8.250 nan 0.000 0.557 626 A N 0.789 123.053 122.820 -0.926 0.000 1.933 626 A HA 0.112 4.448 4.320 0.026 0.000 0.218 626 A C 0.910 178.165 177.584 -0.547 0.000 1.175 626 A CA 1.467 52.986 52.037 -0.862 0.000 0.628 626 A CB -0.313 17.799 19.000 -1.479 0.000 0.814 626 A HN 0.223 nan 8.150 nan 0.000 0.444 627 L N -1.595 119.306 121.223 -0.538 0.000 3.025 627 L HA 0.231 4.586 4.340 0.026 0.000 0.307 627 L C 1.024 177.655 176.870 -0.399 0.000 1.303 627 L CA -0.307 54.211 54.840 -0.536 0.000 0.817 627 L CB 0.360 41.969 42.059 -0.750 0.000 1.227 627 L HN 0.273 nan 8.230 nan 0.000 0.571 628 K N 0.901 121.116 120.400 -0.309 0.000 2.001 628 K HA -0.202 4.133 4.320 0.026 0.000 0.223 628 K C 0.445 176.940 176.600 -0.175 0.000 1.055 628 K CA 2.104 58.262 56.287 -0.215 0.000 0.965 628 K CB 0.218 32.617 32.500 -0.169 0.000 0.730 628 K HN 0.289 nan 8.250 nan 0.000 0.449 629 D N -0.523 119.781 120.400 -0.160 0.000 2.894 629 D HA 0.121 4.777 4.640 0.026 0.000 0.273 629 D C 0.035 176.254 176.300 -0.134 0.000 1.328 629 D CA 0.192 54.119 54.000 -0.122 0.000 0.845 629 D CB 0.786 41.536 40.800 -0.082 0.000 1.072 629 D HN 0.222 nan 8.370 nan 0.000 0.484 630 K N -0.272 119.998 120.400 -0.217 0.000 2.464 630 K HA 0.248 4.584 4.320 0.026 0.000 0.206 630 K C 0.780 177.225 176.600 -0.259 0.000 1.186 630 K CA 0.208 56.347 56.287 -0.246 0.000 0.990 630 K CB 1.542 33.791 32.500 -0.418 0.000 1.003 630 K HN 0.195 nan 8.250 nan 0.000 0.562 631 I N -2.219 118.192 120.570 -0.264 0.000 2.689 631 I HA 0.393 4.579 4.170 0.026 0.000 0.299 631 I C 0.664 176.746 176.117 -0.059 0.000 1.059 631 I CA -0.751 60.462 61.300 -0.144 0.000 1.055 631 I CB 2.462 40.347 38.000 -0.192 0.000 1.243 631 I HN -0.248 nan 8.210 nan 0.000 0.425 632 E N 3.845 124.049 120.200 0.006 0.000 2.107 632 E HA -0.009 4.356 4.350 0.026 0.000 0.191 632 E C -0.195 176.419 176.600 0.023 0.000 0.982 632 E CA 1.561 57.971 56.400 0.015 0.000 0.809 632 E CB 0.281 30.003 29.700 0.036 0.000 0.756 632 E HN 0.737 nan 8.360 nan 0.000 0.459 633 K N -2.810 117.621 120.400 0.052 0.000 2.736 633 K HA 0.630 4.966 4.320 0.026 0.000 0.290 633 K C -1.724 174.948 176.600 0.120 0.000 1.033 633 K CA -0.588 55.737 56.287 0.064 0.000 0.852 633 K CB 0.662 33.196 32.500 0.057 0.000 1.494 633 K HN -0.059 nan 8.250 nan 0.000 0.378 634 A N 0.999 123.892 122.820 0.121 0.000 2.343 634 A HA 0.753 5.089 4.320 0.026 0.000 0.316 634 A C -0.543 177.097 177.584 0.094 0.000 1.104 634 A CA -0.434 51.698 52.037 0.159 0.000 0.768 634 A CB 1.314 20.442 19.000 0.213 0.000 1.213 634 A HN 1.045 nan 8.150 nan 0.000 0.456 635 V N -0.096 119.848 119.914 0.049 0.000 3.078 635 V HA 0.777 4.913 4.120 0.026 0.000 0.311 635 V C -0.439 175.632 176.094 -0.037 0.000 1.138 635 V CA -0.917 61.395 62.300 0.021 0.000 1.007 635 V CB 1.465 33.303 31.823 0.025 0.000 1.045 635 V HN 0.640 nan 8.190 nan 0.000 0.432 636 V N 2.607 122.496 119.914 -0.042 0.000 2.427 636 V HA 0.345 4.480 4.120 0.026 0.000 0.268 636 V C 0.924 176.954 176.094 -0.107 0.000 1.046 636 V CA 0.626 62.858 62.300 -0.113 0.000 0.970 636 V CB 0.806 32.560 31.823 -0.114 0.000 1.001 636 V HN 1.103 nan 8.190 nan 0.000 0.476 637 S N 3.781 119.396 115.700 -0.141 0.000 2.593 637 S HA 0.219 4.705 4.470 0.026 0.000 0.269 637 S C 0.561 175.080 174.600 -0.135 0.000 1.334 637 S CA -0.245 57.886 58.200 -0.115 0.000 1.015 637 S CB 0.856 63.978 63.200 -0.129 0.000 0.912 637 S HN 0.778 nan 8.310 nan 0.000 0.541 638 Q N 0.982 120.705 119.800 -0.129 0.000 2.093 638 Q HA 0.145 4.501 4.340 0.026 0.000 0.217 638 Q C 0.883 176.661 176.000 -0.369 0.000 0.785 638 Q CA -0.062 55.599 55.803 -0.237 0.000 1.038 638 Q CB 0.662 29.291 28.738 -0.181 0.000 1.190 638 Q HN 0.891 nan 8.270 nan 0.000 0.468 639 R N -1.119 119.281 120.500 -0.167 0.000 2.404 639 R HA 0.321 4.676 4.340 0.026 0.000 0.237 639 R C 0.254 176.511 176.300 -0.072 0.000 0.907 639 R CA -0.059 55.998 56.100 -0.071 0.000 1.063 639 R CB 0.386 30.753 30.300 0.112 0.000 1.134 639 R HN -0.075 nan 8.270 nan 0.000 0.529 640 L N 1.394 122.548 121.223 -0.114 0.000 2.334 640 L HA 0.450 4.806 4.340 0.026 0.000 0.275 640 L C 0.767 177.572 176.870 -0.108 0.000 1.036 640 L CA -0.579 54.195 54.840 -0.109 0.000 0.807 640 L CB 2.028 44.004 42.059 -0.137 0.000 1.231 640 L HN 0.183 nan 8.230 nan 0.000 0.438 641 T N -3.335 111.174 114.554 -0.076 0.000 3.232 641 T HA 0.146 4.512 4.350 0.026 0.000 0.259 641 T C 1.161 175.848 174.700 -0.021 0.000 0.987 641 T CA -0.171 61.899 62.100 -0.051 0.000 1.096 641 T CB 0.130 68.977 68.868 -0.034 0.000 1.131 641 T HN 0.504 nan 8.240 nan 0.000 0.445 642 E N 1.486 121.671 120.200 -0.024 0.000 2.127 642 E HA 0.258 4.624 4.350 0.026 0.000 0.191 642 E C 0.292 176.865 176.600 -0.044 0.000 0.964 642 E CA 0.091 56.493 56.400 0.004 0.000 0.832 642 E CB 0.343 30.042 29.700 -0.002 0.000 0.790 642 E HN 0.285 nan 8.360 nan 0.000 0.465 643 S N 2.528 118.157 115.700 -0.118 0.000 2.549 643 S HA 0.040 4.526 4.470 0.026 0.000 0.279 643 S C -1.677 172.728 174.600 -0.324 0.000 1.321 643 S CA -1.096 56.977 58.200 -0.212 0.000 1.054 643 S CB 1.061 64.145 63.200 -0.193 0.000 0.899 643 S HN 0.117 nan 8.310 nan 0.000 0.497 644 P HA 0.005 nan 4.420 nan 0.000 0.219 644 P C 0.416 177.532 177.300 -0.307 0.000 1.150 644 P CA 0.751 63.496 63.100 -0.592 0.000 0.814 644 P CB -0.316 30.988 31.700 -0.659 0.000 0.787 645 C N -3.435 115.712 119.300 -0.256 0.000 3.275 645 C HA 0.892 5.368 4.460 0.026 0.000 0.340 645 C C -1.388 173.487 174.990 -0.193 0.000 1.366 645 C CA -0.751 58.097 59.018 -0.283 0.000 1.227 645 C CB 1.323 28.840 27.740 -0.372 0.000 1.512 645 C HN 0.402 nan 8.230 nan 0.000 0.461 646 A N 0.572 123.290 122.820 -0.170 0.000 2.608 646 A HA 0.789 5.125 4.320 0.026 0.000 0.292 646 A C -1.854 175.848 177.584 0.196 0.000 1.066 646 A CA -0.573 51.434 52.037 -0.049 0.000 0.676 646 A CB 0.911 19.764 19.000 -0.244 0.000 1.277 646 A HN 1.213 nan 8.150 nan 0.000 0.413 647 L N 1.701 123.128 121.223 0.340 0.000 2.265 647 L HA 0.522 4.878 4.340 0.026 0.000 0.289 647 L C -0.837 176.366 176.870 0.556 0.000 1.033 647 L CA -0.792 54.322 54.840 0.457 0.000 0.814 647 L CB 1.349 43.650 42.059 0.403 0.000 1.203 647 L HN 0.470 nan 8.230 nan 0.000 0.423 648 V N 2.816 122.956 119.914 0.377 0.000 2.435 648 V HA 0.609 4.745 4.120 0.026 0.000 0.290 648 V C 0.446 176.636 176.094 0.160 0.000 1.030 648 V CA -0.589 61.857 62.300 0.243 0.000 0.881 648 V CB 1.668 33.593 31.823 0.171 0.000 0.983 648 V HN 0.846 nan 8.190 nan 0.000 0.445 649 A N 3.219 126.104 122.820 0.108 0.000 2.295 649 A HA 0.706 5.041 4.320 0.026 0.000 0.318 649 A C 0.440 178.044 177.584 0.033 0.000 1.134 649 A CA -0.244 51.854 52.037 0.102 0.000 0.827 649 A CB 1.108 20.208 19.000 0.167 0.000 1.136 649 A HN 0.901 nan 8.150 nan 0.000 0.493 650 S N -0.279 115.442 115.700 0.035 0.000 2.573 650 S HA -0.010 4.476 4.470 0.026 0.000 0.277 650 S C 1.210 175.777 174.600 -0.054 0.000 1.346 650 S CA 0.503 58.705 58.200 0.003 0.000 1.034 650 S CB 0.593 63.810 63.200 0.029 0.000 0.879 650 S HN 0.808 nan 8.310 nan 0.000 0.528 651 Q N 2.170 121.896 119.800 -0.123 0.000 2.124 651 Q HA -0.148 4.207 4.340 0.026 0.000 0.202 651 Q C 0.311 176.084 176.000 -0.379 0.000 0.977 651 Q CA 1.726 57.367 55.803 -0.269 0.000 0.850 651 Q CB -0.160 28.351 28.738 -0.379 0.000 0.901 651 Q HN 0.940 nan 8.270 nan 0.000 0.429 652 Y N -0.537 119.661 120.300 -0.170 0.000 2.532 652 Y HA 0.358 4.928 4.550 0.033 0.000 0.283 652 Y C 0.783 176.361 175.900 -0.536 0.000 1.181 652 Y CA 0.074 57.965 58.100 -0.348 0.000 1.256 652 Y CB 0.566 38.805 38.460 -0.369 0.000 1.112 652 Y HN 0.079 nan 8.280 nan 0.000 0.521 653 G N -1.502 107.196 108.800 -0.169 0.000 2.667 653 G HA2 0.345 4.320 3.960 0.026 0.000 0.310 653 G HA3 0.345 4.320 3.960 0.026 0.000 0.310 653 G C -1.307 173.613 174.900 0.034 0.000 1.259 653 G CA -0.602 44.436 45.100 -0.103 0.000 1.019 653 G HN 0.038 nan 8.290 nan 0.000 0.496 654 W N 1.128 122.550 121.300 0.203 0.000 2.417 654 W HA 0.513 5.189 4.660 0.026 0.000 0.317 654 W C 0.894 177.529 176.519 0.192 0.000 1.121 654 W CA -1.186 56.265 57.345 0.177 0.000 1.208 654 W CB 1.257 30.838 29.460 0.202 0.000 1.253 654 W HN 0.652 nan 8.180 nan 0.000 0.533 655 S N 0.820 116.733 115.700 0.355 0.000 2.652 655 S HA 0.494 4.979 4.470 0.026 0.000 0.267 655 S C 1.333 175.975 174.600 0.070 0.000 1.201 655 S CA 0.050 58.361 58.200 0.186 0.000 0.996 655 S CB 0.871 64.072 63.200 0.002 0.000 1.054 655 S HN 0.556 nan 8.310 nan 0.000 0.561 656 G N 0.903 109.480 108.800 -0.372 0.000 2.459 656 G HA2 -0.291 3.684 3.960 0.026 0.000 0.217 656 G HA3 -0.291 3.684 3.960 0.026 0.000 0.217 656 G C 1.351 176.114 174.900 -0.228 0.000 1.183 656 G CA 1.163 45.876 45.100 -0.645 0.000 0.776 656 G HN 0.758 nan 8.290 nan 0.000 0.552 657 N N -0.240 118.370 118.700 -0.150 0.000 2.166 657 N HA -0.051 4.705 4.740 0.026 0.000 0.186 657 N C 2.170 177.619 175.510 -0.103 0.000 1.019 657 N CA 1.047 54.038 53.050 -0.098 0.000 0.856 657 N CB -0.178 38.270 38.487 -0.064 0.000 0.993 657 N HN 0.117 nan 8.380 nan 0.000 0.426 658 M N 0.377 119.923 119.600 -0.090 0.000 2.394 658 M HA -0.041 4.455 4.480 0.026 0.000 0.264 658 M C 1.823 178.000 176.300 -0.205 0.000 1.073 658 M CA 0.832 56.029 55.300 -0.171 0.000 1.111 658 M CB -0.643 31.877 32.600 -0.134 0.000 1.401 658 M HN 0.368 nan 8.290 nan 0.000 0.448 659 E N 0.529 120.703 120.200 -0.043 0.000 2.015 659 E HA -0.183 4.183 4.350 0.026 0.000 0.191 659 E C 2.081 178.647 176.600 -0.057 0.000 0.991 659 E CA 1.140 57.550 56.400 0.016 0.000 0.802 659 E CB 0.160 29.958 29.700 0.164 0.000 0.759 659 E HN 0.382 nan 8.360 nan 0.000 0.447 660 R N 0.310 120.777 120.500 -0.055 0.000 2.122 660 R HA -0.205 4.150 4.340 0.026 0.000 0.236 660 R C 2.578 178.836 176.300 -0.069 0.000 1.129 660 R CA 2.052 58.119 56.100 -0.055 0.000 0.925 660 R CB -0.732 29.534 30.300 -0.056 0.000 0.850 660 R HN 0.318 nan 8.270 nan 0.000 0.431 661 I N 0.464 120.972 120.570 -0.104 0.000 2.143 661 I HA -0.382 3.804 4.170 0.026 0.000 0.245 661 I C 2.511 178.568 176.117 -0.099 0.000 1.068 661 I CA 1.461 62.696 61.300 -0.107 0.000 1.326 661 I CB -0.269 37.617 38.000 -0.191 0.000 1.028 661 I HN 0.272 nan 8.210 nan 0.000 0.412 662 M N -0.213 119.271 119.600 -0.194 0.000 2.216 662 M HA -0.111 4.384 4.480 0.026 0.000 0.264 662 M C 2.296 178.533 176.300 -0.105 0.000 1.080 662 M CA 1.450 56.619 55.300 -0.217 0.000 1.153 662 M CB -1.007 31.274 32.600 -0.532 0.000 1.356 662 M HN 0.128 nan 8.290 nan 0.000 0.432 663 K N 0.381 120.733 120.400 -0.080 0.000 2.211 663 K HA -0.001 4.335 4.320 0.026 0.000 0.203 663 K C 1.403 178.032 176.600 0.049 0.000 1.050 663 K CA 1.183 57.467 56.287 -0.004 0.000 0.945 663 K CB 0.114 32.615 32.500 0.001 0.000 0.732 663 K HN 0.235 nan 8.250 nan 0.000 0.451 664 A N 0.139 122.985 122.820 0.042 0.000 2.379 664 A HA 0.047 4.383 4.320 0.026 0.000 0.236 664 A C 1.399 179.054 177.584 0.119 0.000 1.272 664 A CA -0.000 52.106 52.037 0.116 0.000 0.886 664 A CB 0.111 19.153 19.000 0.069 0.000 0.962 664 A HN 0.398 nan 8.150 nan 0.000 0.504 665 Q N -1.778 118.064 119.800 0.070 0.000 2.245 665 Q HA 0.335 4.691 4.340 0.026 0.000 0.250 665 Q C 1.519 177.542 176.000 0.038 0.000 0.830 665 Q CA 0.692 56.520 55.803 0.043 0.000 0.950 665 Q CB 0.372 29.127 28.738 0.027 0.000 1.124 665 Q HN 0.516 nan 8.270 nan 0.000 0.502 666 A N -0.281 122.574 122.820 0.059 0.000 2.132 666 A HA -0.030 4.305 4.320 0.026 0.000 0.213 666 A C 1.400 179.047 177.584 0.105 0.000 1.154 666 A CA 0.326 52.400 52.037 0.061 0.000 0.753 666 A CB -0.232 18.801 19.000 0.055 0.000 0.826 666 A HN 0.565 nan 8.150 nan 0.000 0.469 667 Y N -0.353 119.945 120.300 -0.004 0.000 2.389 667 Y HA 0.095 4.661 4.550 0.026 0.000 0.292 667 Y C 2.224 178.123 175.900 -0.001 0.000 1.117 667 Y CA 1.638 59.738 58.100 -0.000 0.000 1.195 667 Y CB -0.133 38.327 38.460 -0.001 0.000 1.076 667 Y HN 0.359 nan 8.280 nan 0.000 0.548 668 Q N -0.798 118.925 119.800 -0.129 0.000 2.123 668 Q HA -0.042 4.313 4.340 0.026 0.000 0.196 668 Q C 0.935 176.852 176.000 -0.138 0.000 0.958 668 Q CA 1.968 57.648 55.803 -0.206 0.000 0.841 668 Q CB 0.271 28.975 28.738 -0.058 0.000 0.915 668 Q HN 0.463 nan 8.270 nan 0.000 0.455 669 T N -1.859 112.655 114.554 -0.066 0.000 3.028 669 T HA 0.176 4.542 4.350 0.026 0.000 0.250 669 T C 1.392 176.074 174.700 -0.029 0.000 0.979 669 T CA 0.311 62.383 62.100 -0.047 0.000 1.004 669 T CB 0.190 69.042 68.868 -0.027 0.000 1.120 669 T HN 0.389 nan 8.240 nan 0.000 0.482 670 G N 1.620 110.414 108.800 -0.009 0.000 2.414 670 G HA2 0.239 4.215 3.960 0.026 0.000 0.215 670 G HA3 0.239 4.215 3.960 0.026 0.000 0.215 670 G C 0.672 175.577 174.900 0.009 0.000 1.188 670 G CA 1.230 46.334 45.100 0.008 0.000 0.783 670 G HN 0.950 nan 8.290 nan 0.000 0.537 671 K N -1.060 119.348 120.400 0.014 0.000 6.568 671 K HA 0.403 4.739 4.320 0.026 0.000 0.743 671 K C 0.327 176.948 176.600 0.035 0.000 1.943 671 K CA 1.459 57.757 56.287 0.019 0.000 1.677 671 K CB -2.502 29.996 32.500 -0.003 0.000 1.940 671 K HN 2.587 nan 8.250 nan 0.000 0.318 672 D N -2.625 117.808 120.400 0.055 0.000 4.621 672 D HA 0.534 5.190 4.640 0.026 0.000 0.241 672 D C 0.577 176.906 176.300 0.049 0.000 1.065 672 D CA 0.989 55.020 54.000 0.051 0.000 1.247 672 D CB -2.242 38.580 40.800 0.038 0.000 0.793 672 D HN 2.442 nan 8.370 nan 0.000 0.391 673 I N -1.292 119.314 120.570 0.059 0.000 2.796 673 I HA 0.940 5.126 4.170 0.026 0.000 0.277 673 I C 1.289 177.450 176.117 0.072 0.000 1.331 673 I CA 0.848 62.187 61.300 0.064 0.000 0.983 673 I CB 0.688 38.731 38.000 0.072 0.000 1.410 673 I HN 1.700 nan 8.210 nan 0.000 0.561 674 S N 0.425 116.157 115.700 0.054 0.000 2.613 674 S HA 0.246 4.732 4.470 0.026 0.000 0.235 674 S C 1.290 175.907 174.600 0.029 0.000 1.073 674 S CA 1.001 59.230 58.200 0.049 0.000 0.899 674 S CB 0.148 63.370 63.200 0.037 0.000 0.818 674 S HN 0.649 nan 8.310 nan 0.000 0.484 675 T N 3.341 117.905 114.554 0.017 0.000 4.475 675 T HA 0.492 4.857 4.350 0.026 0.000 0.254 675 T C 0.059 174.742 174.700 -0.027 0.000 1.160 675 T CA 0.503 62.600 62.100 -0.005 0.000 1.091 675 T CB -1.591 67.274 68.868 -0.004 0.000 1.377 675 T HN 0.656 nan 8.240 nan 0.000 1.057 676 N N -0.728 117.942 118.700 -0.049 0.000 2.310 676 N HA 0.572 5.328 4.740 0.026 0.000 0.292 676 N C 0.878 176.258 175.510 -0.217 0.000 1.049 676 N CA -0.601 52.363 53.050 -0.142 0.000 0.849 676 N CB 0.240 38.664 38.487 -0.104 0.000 1.532 676 N HN 0.352 nan 8.380 nan 0.000 0.479 677 Y N 0.198 120.313 120.300 -0.310 0.000 1.979 677 Y HA -0.163 4.403 4.550 0.026 0.000 0.262 677 Y C 1.978 177.752 175.900 -0.210 0.000 1.142 677 Y CA 2.659 60.618 58.100 -0.234 0.000 1.096 677 Y CB -1.590 36.763 38.460 -0.179 0.000 0.958 677 Y HN 1.126 nan 8.280 nan 0.000 0.484 678 Y N 0.180 120.349 120.300 -0.219 0.000 2.471 678 Y HA 0.584 5.152 4.550 0.030 0.000 0.321 678 Y C 1.600 177.322 175.900 -0.295 0.000 1.195 678 Y CA -0.809 57.127 58.100 -0.273 0.000 1.272 678 Y CB -1.184 37.061 38.460 -0.358 0.000 1.097 678 Y HN 0.461 nan 8.280 nan 0.000 0.507 679 A N 1.168 123.875 122.820 -0.188 0.000 2.712 679 A HA 0.105 4.441 4.320 0.026 0.000 0.211 679 A C 1.393 179.091 177.584 0.191 0.000 1.877 679 A CA 0.418 52.568 52.037 0.188 0.000 0.686 679 A CB -1.142 17.996 19.000 0.229 0.000 1.308 679 A HN 0.412 nan 8.150 nan 0.000 0.498 680 S N 0.961 116.730 115.700 0.116 0.000 4.139 680 S HA 0.398 4.884 4.470 0.026 0.000 0.215 680 S C -0.107 174.508 174.600 0.025 0.000 1.390 680 S CA -0.322 57.919 58.200 0.069 0.000 0.885 680 S CB -0.891 62.342 63.200 0.055 0.000 1.560 680 S HN 0.629 nan 8.310 nan 0.000 0.449 681 Q N 1.047 120.859 119.800 0.020 0.000 2.351 681 Q HA 0.531 4.887 4.340 0.026 0.000 0.273 681 Q C -1.111 174.881 176.000 -0.014 0.000 1.077 681 Q CA -1.268 54.538 55.803 0.005 0.000 0.843 681 Q CB 1.313 30.061 28.738 0.016 0.000 1.367 681 Q HN 0.330 nan 8.270 nan 0.000 0.449 682 K N 1.542 121.937 120.400 -0.008 0.000 2.436 682 K HA 0.167 4.503 4.320 0.026 0.000 0.275 682 K C -0.301 176.305 176.600 0.010 0.000 0.999 682 K CA -0.242 56.043 56.287 -0.004 0.000 0.980 682 K CB 0.378 32.873 32.500 -0.007 0.000 0.919 682 K HN 0.389 nan 8.250 nan 0.000 0.484 683 K N 1.274 121.688 120.400 0.024 0.000 2.267 683 K HA 0.275 4.610 4.320 0.026 0.000 0.236 683 K C -0.092 176.586 176.600 0.131 0.000 1.030 683 K CA -0.659 55.664 56.287 0.061 0.000 0.930 683 K CB 0.986 33.505 32.500 0.031 0.000 1.182 683 K HN 0.437 nan 8.250 nan 0.000 0.474 684 T N 1.747 116.393 114.554 0.152 0.000 2.729 684 T HA 0.200 4.566 4.350 0.026 0.000 0.296 684 T C -0.435 174.427 174.700 0.269 0.000 0.928 684 T CA -0.234 61.969 62.100 0.171 0.000 1.045 684 T CB -0.289 68.652 68.868 0.121 0.000 0.902 684 T HN 0.246 nan 8.240 nan 0.000 0.500 685 F N 4.101 124.116 119.950 0.108 0.000 2.375 685 F HA 0.308 4.852 4.527 0.029 0.000 0.362 685 F C 0.419 176.277 175.800 0.097 0.000 1.129 685 F CA -1.280 56.802 58.000 0.137 0.000 1.154 685 F CB 0.231 39.320 39.000 0.149 0.000 1.205 685 F HN 0.512 nan 8.300 nan 0.000 0.513 686 E N 7.263 127.329 120.200 -0.223 0.000 2.216 686 E HA 0.418 4.783 4.350 0.026 0.000 0.279 686 E C -0.506 175.807 176.600 -0.479 0.000 0.997 686 E CA -0.755 55.492 56.400 -0.255 0.000 0.817 686 E CB 2.047 31.689 29.700 -0.097 0.000 1.096 686 E HN 0.656 nan 8.360 nan 0.000 0.393 687 I N -0.204 120.142 120.570 -0.373 0.000 2.562 687 I HA 0.478 4.664 4.170 0.026 0.000 0.301 687 I C -0.368 175.583 176.117 -0.277 0.000 1.003 687 I CA -1.129 59.960 61.300 -0.352 0.000 1.127 687 I CB 1.661 39.505 38.000 -0.260 0.000 1.304 687 I HN 0.206 nan 8.210 nan 0.000 0.446 688 N N 6.412 124.967 118.700 -0.242 0.000 2.462 688 N HA 0.353 5.109 4.740 0.026 0.000 0.242 688 N C -1.702 173.664 175.510 -0.239 0.000 1.010 688 N CA -2.666 50.259 53.050 -0.208 0.000 0.939 688 N CB 1.138 39.536 38.487 -0.148 0.000 1.127 688 N HN 0.458 nan 8.380 nan 0.000 0.509 689 P HA -0.087 nan 4.420 nan 0.000 0.222 689 P C 0.484 177.663 177.300 -0.201 0.000 1.147 689 P CA 1.017 63.710 63.100 -0.679 0.000 0.790 689 P CB 0.479 31.724 31.700 -0.758 0.000 0.780 690 R N -1.668 118.778 120.500 -0.090 0.000 2.317 690 R HA 0.061 4.417 4.340 0.026 0.000 0.208 690 R C 1.145 177.471 176.300 0.044 0.000 0.914 690 R CA -0.071 56.029 56.100 0.000 0.000 1.060 690 R CB -0.333 29.957 30.300 -0.016 0.000 1.015 690 R HN 0.354 nan 8.270 nan 0.000 0.498 691 H N 1.565 120.611 119.070 -0.039 0.000 2.604 691 H HA 0.119 4.691 4.556 0.027 0.000 0.306 691 H C -1.901 173.442 175.328 0.024 0.000 1.075 691 H CA -2.134 53.905 56.048 -0.014 0.000 1.357 691 H CB 1.888 31.630 29.762 -0.033 0.000 1.426 691 H HN -0.203 nan 8.280 nan 0.000 0.470 692 P HA -0.242 nan 4.420 nan 0.000 0.220 692 P C 1.666 178.941 177.300 -0.042 0.000 1.155 692 P CA 1.354 64.342 63.100 -0.186 0.000 0.880 692 P CB 0.199 31.735 31.700 -0.274 0.000 0.790 693 L N -2.087 119.154 121.223 0.030 0.000 2.456 693 L HA -0.091 4.265 4.340 0.026 0.000 0.224 693 L C 1.878 178.879 176.870 0.218 0.000 1.148 693 L CA 0.659 55.614 54.840 0.192 0.000 0.825 693 L CB -0.425 41.817 42.059 0.305 0.000 0.937 693 L HN 0.014 nan 8.230 nan 0.000 0.450 694 I N -0.993 119.724 120.570 0.245 0.000 3.339 694 I HA -0.065 4.121 4.170 0.026 0.000 0.285 694 I C 2.197 178.492 176.117 0.296 0.000 1.201 694 I CA 0.833 62.277 61.300 0.241 0.000 1.434 694 I CB -0.556 37.543 38.000 0.165 0.000 1.152 694 I HN 0.164 nan 8.210 nan 0.000 0.443 695 K N 0.766 121.306 120.400 0.234 0.000 2.057 695 K HA -0.178 4.157 4.320 0.026 0.000 0.206 695 K C 1.838 178.487 176.600 0.082 0.000 1.050 695 K CA 1.465 57.868 56.287 0.193 0.000 0.935 695 K CB -0.056 32.517 32.500 0.121 0.000 0.715 695 K HN 0.274 nan 8.250 nan 0.000 0.439 696 D N 0.948 121.385 120.400 0.062 0.000 2.117 696 D HA -0.155 4.501 4.640 0.026 0.000 0.198 696 D C 1.941 178.248 176.300 0.012 0.000 0.982 696 D CA 0.890 54.904 54.000 0.023 0.000 0.828 696 D CB 0.145 40.959 40.800 0.022 0.000 0.967 696 D HN 0.113 nan 8.370 nan 0.000 0.464 697 M N 0.255 119.888 119.600 0.055 0.000 2.149 697 M HA -0.188 4.308 4.480 0.026 0.000 0.261 697 M C 2.202 178.478 176.300 -0.040 0.000 1.064 697 M CA 0.987 56.304 55.300 0.029 0.000 1.102 697 M CB 0.025 32.704 32.600 0.131 0.000 1.369 697 M HN 0.092 nan 8.290 nan 0.000 0.408 698 L N 0.205 121.433 121.223 0.008 0.000 2.023 698 L HA -0.154 4.201 4.340 0.026 0.000 0.205 698 L C 2.541 179.325 176.870 -0.143 0.000 1.073 698 L CA 1.775 56.566 54.840 -0.083 0.000 0.745 698 L CB -0.866 41.083 42.059 -0.183 0.000 0.900 698 L HN 0.227 nan 8.230 nan 0.000 0.435 699 R N 0.214 120.646 120.500 -0.115 0.000 2.105 699 R HA -0.213 4.143 4.340 0.026 0.000 0.239 699 R C 2.470 178.703 176.300 -0.111 0.000 1.135 699 R CA 2.052 58.087 56.100 -0.109 0.000 0.967 699 R CB -0.443 29.812 30.300 -0.075 0.000 0.861 699 R HN 0.459 nan 8.270 nan 0.000 0.442 700 R N -0.271 120.160 120.500 -0.115 0.000 2.210 700 R HA 0.023 4.379 4.340 0.026 0.000 0.203 700 R C 2.090 178.265 176.300 -0.209 0.000 1.010 700 R CA 0.451 56.473 56.100 -0.130 0.000 1.008 700 R CB -0.012 30.230 30.300 -0.096 0.000 0.923 700 R HN 0.083 nan 8.270 nan 0.000 0.469 701 V N 0.912 120.653 119.914 -0.289 0.000 2.667 701 V HA -0.092 4.044 4.120 0.026 0.000 0.252 701 V C 1.187 177.092 176.094 -0.315 0.000 1.065 701 V CA 1.584 63.607 62.300 -0.462 0.000 1.083 701 V CB -0.116 31.305 31.823 -0.671 0.000 0.692 701 V HN 0.277 nan 8.190 nan 0.000 0.468 702 K N -0.406 119.869 120.400 -0.207 0.000 2.487 702 K HA 0.047 4.382 4.320 0.026 0.000 0.192 702 K C 1.473 178.004 176.600 -0.115 0.000 1.027 702 K CA 0.587 56.788 56.287 -0.144 0.000 1.054 702 K CB 0.173 32.601 32.500 -0.120 0.000 0.824 702 K HN 0.575 nan 8.250 nan 0.000 0.510 703 E N -0.140 119.985 120.200 -0.125 0.000 2.413 703 E HA -0.042 4.323 4.350 0.026 0.000 0.203 703 E C 0.726 177.277 176.600 -0.081 0.000 0.957 703 E CA 0.426 56.772 56.400 -0.091 0.000 0.950 703 E CB 0.488 30.139 29.700 -0.081 0.000 0.957 703 E HN 0.125 nan 8.360 nan 0.000 0.497 704 D N -0.691 119.647 120.400 -0.104 0.000 2.900 704 D HA -0.039 4.617 4.640 0.026 0.000 0.175 704 D C 0.791 177.048 176.300 -0.073 0.000 1.476 704 D CA 1.058 55.014 54.000 -0.073 0.000 1.488 704 D CB 0.296 41.062 40.800 -0.057 0.000 1.426 704 D HN 0.015 nan 8.370 nan 0.000 0.295 705 E N -0.595 119.529 120.200 -0.126 0.000 4.851 705 E HA -0.283 4.082 4.350 0.026 0.000 0.191 705 E C 0.169 176.827 176.600 0.097 0.000 0.953 705 E CA 1.449 57.794 56.400 -0.092 0.000 2.275 705 E CB -1.588 28.085 29.700 -0.045 0.000 1.723 705 E HN 0.217 nan 8.360 nan 0.000 0.514 706 D N 1.290 121.727 120.400 0.062 0.000 2.363 706 D HA -0.005 4.650 4.640 0.026 0.000 0.220 706 D C 0.047 176.394 176.300 0.079 0.000 0.994 706 D CA 0.816 54.865 54.000 0.080 0.000 0.890 706 D CB -0.218 40.610 40.800 0.046 0.000 0.906 706 D HN 0.281 nan 8.370 nan 0.000 0.530 707 D N 0.238 120.676 120.400 0.062 0.000 2.425 707 D HA -0.039 4.617 4.640 0.026 0.000 0.247 707 D C 0.943 177.306 176.300 0.104 0.000 1.147 707 D CA 0.199 54.233 54.000 0.056 0.000 0.879 707 D CB 0.897 41.706 40.800 0.015 0.000 1.179 707 D HN -0.100 nan 8.370 nan 0.000 0.456 708 K N 1.964 122.413 120.400 0.081 0.000 2.400 708 K HA -0.017 4.319 4.320 0.026 0.000 0.194 708 K C 1.217 177.871 176.600 0.090 0.000 1.033 708 K CA 0.357 56.698 56.287 0.090 0.000 1.021 708 K CB 0.332 32.868 32.500 0.059 0.000 0.808 708 K HN 0.452 nan 8.250 nan 0.000 0.505 709 T N 0.775 115.373 114.554 0.073 0.000 2.668 709 T HA -0.123 4.243 4.350 0.026 0.000 0.262 709 T C 1.842 176.600 174.700 0.097 0.000 1.045 709 T CA 1.801 63.941 62.100 0.066 0.000 1.152 709 T CB -0.274 68.618 68.868 0.040 0.000 0.864 709 T HN 0.201 nan 8.240 nan 0.000 0.419 710 V N 0.561 120.536 119.914 0.103 0.000 2.626 710 V HA -0.092 4.044 4.120 0.026 0.000 0.252 710 V C 2.532 178.823 176.094 0.328 0.000 1.067 710 V CA 1.939 64.327 62.300 0.146 0.000 1.081 710 V CB -1.233 30.595 31.823 0.009 0.000 0.686 710 V HN 0.452 nan 8.190 nan 0.000 0.468 711 S N 0.442 116.348 115.700 0.343 0.000 2.368 711 S HA -0.245 4.241 4.470 0.026 0.000 0.224 711 S C 1.821 176.527 174.600 0.175 0.000 1.029 711 S CA 1.798 60.195 58.200 0.329 0.000 0.988 711 S CB -0.633 62.707 63.200 0.233 0.000 0.838 711 S HN 0.708 nan 8.310 nan 0.000 0.462 712 D N 0.762 121.244 120.400 0.137 0.000 2.219 712 D HA -0.034 4.622 4.640 0.026 0.000 0.205 712 D C 1.817 178.188 176.300 0.118 0.000 0.970 712 D CA 0.552 54.611 54.000 0.099 0.000 0.851 712 D CB -0.233 40.608 40.800 0.069 0.000 0.943 712 D HN 0.374 nan 8.370 nan 0.000 0.488 713 L N 0.954 122.266 121.223 0.150 0.000 2.072 713 L HA 0.021 4.377 4.340 0.026 0.000 0.205 713 L C 2.122 179.114 176.870 0.202 0.000 1.079 713 L CA 1.613 56.550 54.840 0.161 0.000 0.752 713 L CB -0.780 41.373 42.059 0.157 0.000 0.906 713 L HN -0.080 nan 8.230 nan 0.000 0.436 714 A N -0.986 121.983 122.820 0.247 0.000 1.902 714 A HA -0.116 4.220 4.320 0.026 0.000 0.217 714 A C 2.211 179.878 177.584 0.138 0.000 1.181 714 A CA 1.978 54.157 52.037 0.237 0.000 0.623 714 A CB -1.027 18.114 19.000 0.236 0.000 0.818 714 A HN 0.320 nan 8.150 nan 0.000 0.443 715 V N -0.600 119.374 119.914 0.100 0.000 2.379 715 V HA -0.184 3.951 4.120 0.026 0.000 0.245 715 V C 2.524 178.743 176.094 0.208 0.000 1.044 715 V CA 1.768 64.135 62.300 0.112 0.000 1.036 715 V CB -0.760 31.101 31.823 0.064 0.000 0.664 715 V HN 0.343 nan 8.190 nan 0.000 0.453 716 V N -0.380 119.644 119.914 0.184 0.000 2.407 716 V HA -0.236 3.900 4.120 0.026 0.000 0.248 716 V C 2.363 178.599 176.094 0.236 0.000 1.055 716 V CA 1.925 64.352 62.300 0.211 0.000 1.049 716 V CB -0.463 31.436 31.823 0.127 0.000 0.662 716 V HN 0.441 nan 8.190 nan 0.000 0.455 717 L N -0.914 120.444 121.223 0.225 0.000 2.093 717 L HA -0.103 4.253 4.340 0.026 0.000 0.208 717 L C 2.103 179.136 176.870 0.271 0.000 1.085 717 L CA 1.830 56.815 54.840 0.242 0.000 0.755 717 L CB -0.660 41.571 42.059 0.285 0.000 0.904 717 L HN 0.393 nan 8.230 nan 0.000 0.435 718 F N 0.359 120.343 119.950 0.056 0.000 2.186 718 F HA -0.170 4.369 4.527 0.021 0.000 0.299 718 F C 2.253 178.023 175.800 -0.049 0.000 1.090 718 F CA 1.739 59.657 58.000 -0.136 0.000 1.307 718 F CB -0.145 38.602 39.000 -0.422 0.000 1.019 718 F HN 0.170 nan 8.300 nan 0.000 0.489 719 E N -0.652 119.497 120.200 -0.086 0.000 2.152 719 E HA -0.119 4.247 4.350 0.026 0.000 0.192 719 E C 2.059 178.492 176.600 -0.277 0.000 0.983 719 E CA 1.543 57.788 56.400 -0.259 0.000 0.818 719 E CB -0.193 29.493 29.700 -0.025 0.000 0.758 719 E HN 0.374 nan 8.360 nan 0.000 0.467 720 T N 0.925 115.456 114.554 -0.039 0.000 2.770 720 T HA -0.100 4.266 4.350 0.026 0.000 0.263 720 T C 2.091 176.750 174.700 -0.069 0.000 1.039 720 T CA 1.073 63.163 62.100 -0.018 0.000 1.142 720 T CB -0.259 68.677 68.868 0.112 0.000 0.868 720 T HN 0.221 nan 8.240 nan 0.000 0.435 721 A N 1.500 124.305 122.820 -0.025 0.000 1.948 721 A HA -0.191 4.145 4.320 0.026 0.000 0.220 721 A C 2.509 180.049 177.584 -0.073 0.000 1.177 721 A CA 2.225 54.257 52.037 -0.009 0.000 0.636 721 A CB -1.420 17.691 19.000 0.185 0.000 0.815 721 A HN 0.481 nan 8.150 nan 0.000 0.449 722 T N 0.337 114.768 114.554 -0.205 0.000 2.652 722 T HA -0.133 4.233 4.350 0.026 0.000 0.267 722 T C 1.803 176.468 174.700 -0.059 0.000 1.039 722 T CA 1.626 63.625 62.100 -0.168 0.000 1.153 722 T CB -0.389 68.254 68.868 -0.375 0.000 0.863 722 T HN 0.400 nan 8.240 nan 0.000 0.428 723 L N 0.263 121.403 121.223 -0.139 0.000 2.093 723 L HA -0.037 4.318 4.340 0.026 0.000 0.208 723 L C 2.817 179.631 176.870 -0.093 0.000 1.085 723 L CA 1.012 55.782 54.840 -0.116 0.000 0.755 723 L CB -0.344 41.625 42.059 -0.150 0.000 0.904 723 L HN 0.086 nan 8.230 nan 0.000 0.435 724 R N 0.027 120.467 120.500 -0.100 0.000 2.096 724 R HA -0.096 4.260 4.340 0.026 0.000 0.235 724 R C 2.168 178.375 176.300 -0.156 0.000 1.127 724 R CA 1.644 57.673 56.100 -0.119 0.000 0.968 724 R CB -0.309 29.918 30.300 -0.122 0.000 0.861 724 R HN 0.161 nan 8.270 nan 0.000 0.440 725 S N -1.314 114.322 115.700 -0.107 0.000 2.558 725 S HA 0.213 4.699 4.470 0.026 0.000 0.217 725 S C 0.932 175.489 174.600 -0.072 0.000 0.975 725 S CA 0.594 58.768 58.200 -0.043 0.000 0.912 725 S CB 0.743 64.076 63.200 0.223 0.000 0.776 725 S HN 0.657 nan 8.310 nan 0.000 0.526 726 G N 0.539 109.260 108.800 -0.131 0.000 2.130 726 G HA2 -0.227 3.749 3.960 0.026 0.000 0.216 726 G HA3 -0.227 3.749 3.960 0.026 0.000 0.216 726 G C -0.276 174.443 174.900 -0.302 0.000 0.999 726 G CA -0.342 44.634 45.100 -0.206 0.000 0.686 726 G HN 0.449 nan 8.290 nan 0.000 0.515 727 Y N -0.590 119.701 120.300 -0.015 0.000 2.534 727 Y HA 0.741 5.303 4.550 0.020 0.000 0.329 727 Y C 1.227 177.083 175.900 -0.073 0.000 1.154 727 Y CA -1.166 56.916 58.100 -0.029 0.000 1.192 727 Y CB 0.890 39.336 38.460 -0.024 0.000 1.275 727 Y HN 0.112 nan 8.280 nan 0.000 0.491 728 L N 1.933 123.222 121.223 0.109 0.000 2.439 728 L HA 0.301 4.657 4.340 0.026 0.000 0.261 728 L C -0.464 176.384 176.870 -0.036 0.000 1.153 728 L CA -0.585 54.257 54.840 0.004 0.000 0.808 728 L CB 0.417 42.470 42.059 -0.010 0.000 1.126 728 L HN 0.389 nan 8.230 nan 0.000 0.460 729 L N 2.726 123.896 121.223 -0.088 0.000 2.326 729 L HA 0.209 4.565 4.340 0.026 0.000 0.278 729 L C -1.008 175.826 176.870 -0.061 0.000 1.092 729 L CA -1.349 53.419 54.840 -0.121 0.000 0.810 729 L CB 1.044 42.987 42.059 -0.193 0.000 1.153 729 L HN 0.523 nan 8.230 nan 0.000 0.439 730 P HA -0.055 nan 4.420 nan 0.000 0.223 730 P C -0.277 177.023 177.300 0.001 0.000 1.151 730 P CA 0.910 64.003 63.100 -0.010 0.000 0.787 730 P CB 0.308 32.013 31.700 0.008 0.000 0.788 731 D N -1.727 118.677 120.400 0.006 0.000 2.419 731 D HA 0.054 4.710 4.640 0.026 0.000 0.219 731 D C 0.309 176.644 176.300 0.059 0.000 1.349 731 D CA -0.169 53.848 54.000 0.029 0.000 0.964 731 D CB 0.736 41.560 40.800 0.039 0.000 1.463 731 D HN -0.363 nan 8.370 nan 0.000 0.573 732 T N 2.386 116.974 114.554 0.055 0.000 2.951 732 T HA -0.044 4.321 4.350 0.026 0.000 0.268 732 T C 1.554 176.330 174.700 0.127 0.000 1.073 732 T CA 1.179 63.342 62.100 0.104 0.000 1.134 732 T CB 0.175 69.083 68.868 0.067 0.000 0.884 732 T HN 0.308 nan 8.240 nan 0.000 0.479 733 K N 0.386 120.832 120.400 0.077 0.000 2.025 733 K HA 0.034 4.370 4.320 0.026 0.000 0.207 733 K C 2.475 179.111 176.600 0.059 0.000 1.049 733 K CA 1.114 57.435 56.287 0.056 0.000 0.933 733 K CB -0.347 32.174 32.500 0.036 0.000 0.714 733 K HN 0.285 nan 8.250 nan 0.000 0.438 734 A N 0.565 123.428 122.820 0.071 0.000 1.908 734 A HA -0.230 4.105 4.320 0.026 0.000 0.218 734 A C 2.086 179.732 177.584 0.103 0.000 1.181 734 A CA 1.672 53.753 52.037 0.072 0.000 0.627 734 A CB -0.975 18.069 19.000 0.074 0.000 0.818 734 A HN 0.605 nan 8.150 nan 0.000 0.445 735 Y N 0.815 121.123 120.300 0.012 0.000 2.224 735 Y HA -0.017 4.549 4.550 0.027 0.000 0.289 735 Y C 2.375 178.283 175.900 0.012 0.000 1.146 735 Y CA 1.332 59.440 58.100 0.013 0.000 1.182 735 Y CB -0.743 37.720 38.460 0.005 0.000 0.983 735 Y HN 0.202 nan 8.280 nan 0.000 0.524 736 G N -0.241 108.528 108.800 -0.052 0.000 2.402 736 G HA2 -0.240 3.736 3.960 0.026 0.000 0.216 736 G HA3 -0.240 3.736 3.960 0.026 0.000 0.216 736 G C 1.252 176.078 174.900 -0.123 0.000 1.162 736 G CA 1.031 46.051 45.100 -0.134 0.000 0.777 736 G HN 0.379 nan 8.290 nan 0.000 0.539 737 D N 0.357 120.722 120.400 -0.058 0.000 2.149 737 D HA -0.053 4.603 4.640 0.026 0.000 0.198 737 D C 2.627 178.891 176.300 -0.059 0.000 0.990 737 D CA 0.621 54.596 54.000 -0.041 0.000 0.839 737 D CB -0.176 40.617 40.800 -0.011 0.000 0.948 737 D HN 0.247 nan 8.370 nan 0.000 0.460 738 R N -0.042 120.411 120.500 -0.078 0.000 2.075 738 R HA -0.037 4.319 4.340 0.026 0.000 0.232 738 R C 2.203 178.435 176.300 -0.114 0.000 1.126 738 R CA 0.524 56.581 56.100 -0.072 0.000 0.963 738 R CB -0.082 30.196 30.300 -0.037 0.000 0.858 738 R HN 0.174 nan 8.270 nan 0.000 0.435 739 I N 1.754 122.190 120.570 -0.222 0.000 2.142 739 I HA -0.285 3.900 4.170 0.026 0.000 0.240 739 I C 2.499 178.549 176.117 -0.112 0.000 1.078 739 I CA 1.708 62.883 61.300 -0.208 0.000 1.343 739 I CB -1.362 36.444 38.000 -0.322 0.000 1.046 739 I HN 0.325 nan 8.210 nan 0.000 0.405 740 E N 1.124 121.266 120.200 -0.098 0.000 2.160 740 E HA -0.232 4.134 4.350 0.026 0.000 0.195 740 E C 2.241 178.818 176.600 -0.038 0.000 0.991 740 E CA 1.109 57.475 56.400 -0.057 0.000 0.810 740 E CB -0.365 29.307 29.700 -0.046 0.000 0.742 740 E HN 0.433 nan 8.360 nan 0.000 0.466 741 R N -0.383 120.095 120.500 -0.036 0.000 2.092 741 R HA -0.006 4.350 4.340 0.026 0.000 0.231 741 R C 2.387 178.679 176.300 -0.013 0.000 1.119 741 R CA 1.504 57.593 56.100 -0.019 0.000 0.970 741 R CB -0.142 30.151 30.300 -0.011 0.000 0.864 741 R HN 0.311 nan 8.270 nan 0.000 0.440 742 M N 0.454 120.042 119.600 -0.019 0.000 2.132 742 M HA -0.093 4.403 4.480 0.026 0.000 0.263 742 M C 2.231 178.525 176.300 -0.010 0.000 1.065 742 M CA 1.423 56.718 55.300 -0.009 0.000 1.122 742 M CB -0.669 31.926 32.600 -0.009 0.000 1.365 742 M HN 0.150 nan 8.290 nan 0.000 0.411 743 L N -0.913 120.299 121.223 -0.019 0.000 2.265 743 L HA -0.199 4.157 4.340 0.026 0.000 0.215 743 L C 2.601 179.465 176.870 -0.010 0.000 1.117 743 L CA 0.739 55.570 54.840 -0.016 0.000 0.782 743 L CB -0.609 41.436 42.059 -0.023 0.000 0.914 743 L HN 0.230 nan 8.230 nan 0.000 0.441 744 R N 0.104 120.598 120.500 -0.010 0.000 2.062 744 R HA -0.098 4.258 4.340 0.026 0.000 0.229 744 R C 2.066 178.364 176.300 -0.003 0.000 1.128 744 R CA 1.228 57.324 56.100 -0.006 0.000 0.960 744 R CB -0.318 29.978 30.300 -0.006 0.000 0.855 744 R HN 0.061 nan 8.270 nan 0.000 0.432 745 L N -0.000 121.222 121.223 -0.001 0.000 1.970 745 L HA -0.117 4.238 4.340 0.026 0.000 0.212 745 L C 2.187 179.059 176.870 0.002 0.000 1.071 745 L CA 1.953 56.795 54.840 0.002 0.000 0.751 745 L CB -1.038 41.025 42.059 0.006 0.000 0.889 745 L HN 0.104 nan 8.230 nan 0.000 0.432 746 S N -0.765 114.936 115.700 0.002 0.000 2.440 746 S HA -0.179 4.306 4.470 0.026 0.000 0.240 746 S C 1.753 176.354 174.600 0.001 0.000 1.014 746 S CA 1.317 59.519 58.200 0.002 0.000 0.980 746 S CB -0.304 62.897 63.200 0.002 0.000 0.775 746 S HN 0.276 nan 8.310 nan 0.000 0.499 747 L N 1.682 122.904 121.223 -0.001 0.000 2.362 747 L HA 0.230 4.586 4.340 0.026 0.000 0.204 747 L C 2.281 179.151 176.870 -0.001 0.000 1.060 747 L CA 1.543 56.382 54.840 -0.001 0.000 0.827 747 L CB -1.334 40.723 42.059 -0.002 0.000 1.027 747 L HN 0.316 nan 8.230 nan 0.000 0.474 748 N N -0.043 118.657 118.700 -0.001 0.000 2.120 748 N HA 0.163 4.918 4.740 0.026 0.000 0.188 748 N C 0.873 176.383 175.510 0.000 0.000 1.024 748 N CA 2.910 55.959 53.050 -0.000 0.000 0.852 748 N CB -0.736 37.751 38.487 -0.000 0.000 1.003 748 N HN 0.436 nan 8.380 nan 0.000 0.424 749 I N 0.000 120.570 120.570 0.000 0.000 2.984 749 I HA 0.000 4.186 4.170 0.026 0.000 0.288 749 I CA 0.000 61.300 61.300 0.000 0.000 1.566 749 I CB 0.000 38.000 38.000 0.000 0.000 1.214 749 I HN 0.000 nan 8.210 nan 0.000 0.494