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 1u2o_1_B DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIXXXGTSEF LNKMTEAQEX XXSTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KTXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 174.953 174.900 0.089 0.000 0.946 65 G CA 0.000 45.176 45.100 0.126 0.000 0.502 66 S N -0.470 115.267 115.700 0.061 0.000 2.574 66 S HA 0.140 4.610 4.470 -0.000 0.000 0.242 66 S C 1.501 176.072 174.600 -0.050 0.000 0.982 66 S CA 0.561 58.747 58.200 -0.023 0.000 0.977 66 S CB -0.496 62.697 63.200 -0.012 0.000 0.814 66 S HN 0.955 nan 8.310 nan 0.000 0.464 67 H N 0.905 119.969 119.070 -0.010 0.000 2.387 67 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 67 H C 1.706 177.021 175.328 -0.021 0.000 1.099 67 H CA 1.462 57.501 56.048 -0.016 0.000 1.315 67 H CB -0.589 29.166 29.762 -0.013 0.000 1.380 67 H HN 0.435 nan 8.280 nan 0.000 0.513 68 M N 1.079 120.201 119.600 -0.795 0.000 2.082 68 M HA -0.126 4.354 4.480 -0.000 0.000 0.258 68 M C 2.598 178.773 176.300 -0.209 0.000 1.071 68 M CA 1.629 56.643 55.300 -0.476 0.000 1.103 68 M CB -0.473 31.869 32.600 -0.430 0.000 1.307 68 M HN 0.255 nan 8.290 nan 0.000 0.409 69 L N -1.222 119.902 121.223 -0.166 0.000 2.005 69 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 69 L C 2.560 179.384 176.870 -0.077 0.000 1.072 69 L CA 1.370 56.150 54.840 -0.100 0.000 0.744 69 L CB -0.576 41.437 42.059 -0.075 0.000 0.895 69 L HN 0.278 nan 8.230 nan 0.000 0.433 70 R N 0.039 120.502 120.500 -0.061 0.000 2.103 70 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 70 R C 2.276 178.553 176.300 -0.038 0.000 1.142 70 R CA 1.963 58.042 56.100 -0.035 0.000 0.960 70 R CB -0.499 29.795 30.300 -0.010 0.000 0.858 70 R HN 0.483 nan 8.270 nan 0.000 0.439 71 E N 0.660 120.837 120.200 -0.038 0.000 2.478 71 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 71 E C 0.943 177.493 176.600 -0.082 0.000 1.045 71 E CA 0.975 57.350 56.400 -0.042 0.000 0.868 71 E CB -0.463 29.232 29.700 -0.009 0.000 0.885 71 E HN 0.411 nan 8.360 nan 0.000 0.505 72 K N 0.088 120.429 120.400 -0.098 0.000 3.071 72 K HA -0.211 4.109 4.320 -0.000 0.000 0.265 72 K C 1.339 177.826 176.600 -0.188 0.000 1.060 72 K CA 1.704 57.913 56.287 -0.129 0.000 0.767 72 K CB -3.341 29.085 32.500 -0.123 0.000 1.241 72 K HN 1.316 nan 8.250 nan 0.000 0.486 73 S N -1.410 114.189 115.700 -0.169 0.000 2.603 73 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 73 S C 1.368 175.802 174.600 -0.277 0.000 0.972 73 S CA 0.978 59.050 58.200 -0.214 0.000 0.935 73 S CB 0.204 63.344 63.200 -0.099 0.000 0.769 73 S HN 0.796 nan 8.310 nan 0.000 0.536 74 E N 0.912 120.995 120.200 -0.196 0.000 2.474 74 E HA 0.198 4.548 4.350 -0.000 0.000 0.194 74 E C 0.632 177.160 176.600 -0.120 0.000 1.041 74 E CA 0.394 56.756 56.400 -0.063 0.000 0.874 74 E CB 0.222 29.924 29.700 0.003 0.000 0.914 74 E HN 0.683 nan 8.360 nan 0.000 0.498 75 K N 1.078 121.260 120.400 -0.363 0.000 2.159 75 K HA 0.548 4.868 4.320 -0.000 0.000 0.266 75 K C -0.875 175.302 176.600 -0.704 0.000 0.975 75 K CA -0.276 55.792 56.287 -0.365 0.000 0.865 75 K CB 0.412 32.756 32.500 -0.261 0.000 1.087 75 K HN -0.056 nan 8.250 nan 0.000 0.446 76 F N 0.007 119.553 119.950 -0.673 0.000 2.620 76 F HA 0.737 5.264 4.527 -0.000 0.000 0.320 76 F C 0.515 175.833 175.800 -0.804 0.000 1.069 76 F CA -1.310 56.198 58.000 -0.820 0.000 0.953 76 F CB 2.525 40.715 39.000 -1.351 0.000 1.322 76 F HN 0.632 nan 8.300 nan 0.000 0.479 77 A N 1.047 123.700 122.820 -0.278 0.000 2.325 77 A HA 0.754 5.074 4.320 -0.000 0.000 0.333 77 A C -1.188 176.416 177.584 0.033 0.000 1.155 77 A CA -0.526 51.443 52.037 -0.113 0.000 0.814 77 A CB 0.415 19.408 19.000 -0.012 0.000 1.206 77 A HN 0.580 nan 8.150 nan 0.000 0.482 78 F N 0.663 120.753 119.950 0.232 0.000 2.450 78 F HA 0.232 4.759 4.527 -0.000 0.000 0.339 78 F C 1.295 177.219 175.800 0.206 0.000 1.146 78 F CA 0.603 58.803 58.000 0.335 0.000 1.267 78 F CB 0.869 40.026 39.000 0.263 0.000 1.178 78 F HN 0.699 nan 8.300 nan 0.000 0.585 79 Q N 1.747 121.813 119.800 0.445 0.000 2.392 79 Q HA 0.190 4.530 4.340 -0.000 0.000 0.262 79 Q C 0.924 177.050 176.000 0.211 0.000 1.003 79 Q CA 0.146 56.111 55.803 0.270 0.000 0.888 79 Q CB 1.364 30.250 28.738 0.247 0.000 1.260 79 Q HN 0.894 nan 8.270 nan 0.000 0.435 80 A N 3.593 126.498 122.820 0.142 0.000 1.873 80 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 80 A C 1.629 179.256 177.584 0.073 0.000 1.193 80 A CA 2.127 54.221 52.037 0.094 0.000 0.629 80 A CB -0.603 18.440 19.000 0.071 0.000 0.826 80 A HN 0.930 nan 8.150 nan 0.000 0.447 81 E N -0.368 119.885 120.200 0.088 0.000 2.160 81 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 81 E C 1.889 178.526 176.600 0.063 0.000 0.991 81 E CA 1.172 57.621 56.400 0.081 0.000 0.810 81 E CB -0.432 29.337 29.700 0.115 0.000 0.742 81 E HN 0.398 nan 8.360 nan 0.000 0.466 82 V N 1.442 121.399 119.914 0.071 0.000 2.358 82 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 82 V C 1.783 177.742 176.094 -0.225 0.000 1.047 82 V CA 1.580 63.853 62.300 -0.045 0.000 1.035 82 V CB -0.491 31.389 31.823 0.096 0.000 0.658 82 V HN 0.293 nan 8.190 nan 0.000 0.452 83 N N 0.469 119.096 118.700 -0.121 0.000 2.104 83 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 83 N C 2.006 177.428 175.510 -0.146 0.000 1.024 83 N CA 1.475 54.423 53.050 -0.170 0.000 0.853 83 N CB -0.334 38.122 38.487 -0.051 0.000 1.008 83 N HN 0.463 nan 8.380 nan 0.000 0.424 84 R N 0.059 120.515 120.500 -0.074 0.000 2.081 84 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 84 R C 2.141 178.408 176.300 -0.055 0.000 1.131 84 R CA 1.188 57.257 56.100 -0.052 0.000 0.960 84 R CB -0.261 30.029 30.300 -0.017 0.000 0.856 84 R HN 0.178 nan 8.270 nan 0.000 0.436 85 M N 0.466 120.035 119.600 -0.051 0.000 2.117 85 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 85 M C 1.951 178.221 176.300 -0.050 0.000 1.065 85 M CA 1.735 57.037 55.300 0.004 0.000 1.114 85 M CB -0.118 32.535 32.600 0.087 0.000 1.361 85 M HN 0.059 nan 8.290 nan 0.000 0.408 86 M N -0.490 118.974 119.600 -0.226 0.000 2.108 86 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 86 M C 2.082 178.330 176.300 -0.086 0.000 1.066 86 M CA 1.823 56.996 55.300 -0.211 0.000 1.107 86 M CB -0.490 31.861 32.600 -0.415 0.000 1.356 86 M HN 0.252 nan 8.290 nan 0.000 0.406 87 K N 0.384 120.726 120.400 -0.098 0.000 2.057 87 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 87 K C 1.897 178.487 176.600 -0.017 0.000 1.050 87 K CA 1.109 57.361 56.287 -0.058 0.000 0.935 87 K CB -0.234 32.227 32.500 -0.065 0.000 0.715 87 K HN 0.276 nan 8.250 nan 0.000 0.439 88 L N 0.970 122.185 121.223 -0.014 0.000 1.989 88 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 88 L C 2.369 179.262 176.870 0.039 0.000 1.071 88 L CA 1.323 56.162 54.840 -0.002 0.000 0.749 88 L CB -0.434 41.608 42.059 -0.029 0.000 0.890 88 L HN 0.198 nan 8.230 nan 0.000 0.431 89 I N -0.247 120.368 120.570 0.074 0.000 2.151 89 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 89 I C 2.400 178.587 176.117 0.117 0.000 1.080 89 I CA 1.649 63.022 61.300 0.122 0.000 1.339 89 I CB -0.259 37.852 38.000 0.185 0.000 1.039 89 I HN 0.233 nan 8.210 nan 0.000 0.409 90 I N 0.722 121.350 120.570 0.097 0.000 2.439 90 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 90 I C 1.947 178.140 176.117 0.127 0.000 1.139 90 I CA 1.045 62.407 61.300 0.104 0.000 1.438 90 I CB -0.430 37.607 38.000 0.062 0.000 1.085 90 I HN 0.336 nan 8.210 nan 0.000 0.427 91 N N 0.345 119.102 118.700 0.095 0.000 2.333 91 N HA -0.084 4.656 4.740 -0.000 0.000 0.178 91 N C 1.908 177.559 175.510 0.236 0.000 1.018 91 N CA 1.535 54.647 53.050 0.104 0.000 0.882 91 N CB -0.102 38.403 38.487 0.030 0.000 0.984 91 N HN 0.343 nan 8.380 nan 0.000 0.434 92 S N -0.671 115.133 115.700 0.173 0.000 2.503 92 S HA 0.158 4.628 4.470 -0.000 0.000 0.217 92 S C 1.230 175.893 174.600 0.105 0.000 0.999 92 S CA 0.023 58.314 58.200 0.152 0.000 0.914 92 S CB 0.183 63.423 63.200 0.066 0.000 0.782 92 S HN -0.016 nan 8.310 nan 0.000 0.520 93 L N 1.730 123.025 121.223 0.120 0.000 2.808 93 L HA 0.391 4.731 4.340 -0.000 0.000 0.246 93 L C 1.367 178.256 176.870 0.031 0.000 1.153 93 L CA -0.430 54.440 54.840 0.049 0.000 0.956 93 L CB -1.007 41.103 42.059 0.084 0.000 1.270 93 L HN 0.544 nan 8.230 nan 0.000 0.528 94 Y N -0.568 119.767 120.300 0.058 0.000 2.384 94 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 94 Y C 2.103 178.044 175.900 0.069 0.000 1.152 94 Y CA 1.600 59.735 58.100 0.060 0.000 1.258 94 Y CB -0.828 37.658 38.460 0.043 0.000 0.979 94 Y HN 0.077 nan 8.280 nan 0.000 0.549 95 K N 0.686 120.643 120.400 -0.740 0.000 2.186 95 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 95 K C 0.448 176.963 176.600 -0.141 0.000 1.052 95 K CA 1.244 57.234 56.287 -0.494 0.000 0.965 95 K CB -0.492 31.654 32.500 -0.590 0.000 0.746 95 K HN 0.515 nan 8.250 nan 0.000 0.457 96 N N 0.137 118.792 118.700 -0.076 0.000 2.844 96 N HA 0.237 4.977 4.740 -0.000 0.000 0.268 96 N C -0.156 175.419 175.510 0.109 0.000 1.574 96 N CA -0.288 52.785 53.050 0.039 0.000 0.838 96 N CB 1.409 39.915 38.487 0.032 0.000 1.177 96 N HN 0.318 nan 8.380 nan 0.000 0.495 97 K N 0.341 120.837 120.400 0.161 0.000 2.209 97 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 97 K C 1.407 178.205 176.600 0.330 0.000 1.048 97 K CA 1.068 57.483 56.287 0.213 0.000 0.940 97 K CB 0.215 32.843 32.500 0.214 0.000 0.729 97 K HN 0.574 nan 8.250 nan 0.000 0.451 98 E N 1.720 122.142 120.200 0.371 0.000 2.273 98 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 98 E C 1.744 178.440 176.600 0.160 0.000 1.002 98 E CA 1.400 58.025 56.400 0.375 0.000 0.828 98 E CB -0.776 29.167 29.700 0.406 0.000 0.747 98 E HN 0.475 nan 8.360 nan 0.000 0.491 99 I N 0.215 120.860 120.570 0.125 0.000 2.850 99 I HA -0.128 4.042 4.170 -0.000 0.000 0.266 99 I C 2.174 178.180 176.117 -0.185 0.000 1.257 99 I CA 0.729 61.977 61.300 -0.088 0.000 1.465 99 I CB -1.085 36.891 38.000 -0.040 0.000 1.091 99 I HN 0.202 nan 8.210 nan 0.000 0.467 100 F N 0.699 120.585 119.950 -0.106 0.000 2.161 100 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 100 F C 1.935 177.652 175.800 -0.139 0.000 1.089 100 F CA 1.269 59.184 58.000 -0.142 0.000 1.282 100 F CB -1.159 37.729 39.000 -0.188 0.000 1.010 100 F HN 0.161 nan 8.300 nan 0.000 0.485 101 L N 1.078 121.428 121.223 -1.455 0.000 2.201 101 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 101 L C 2.709 179.330 176.870 -0.414 0.000 1.105 101 L CA 1.509 55.777 54.840 -0.953 0.000 0.775 101 L CB -0.961 40.599 42.059 -0.832 0.000 0.913 101 L HN 0.321 nan 8.230 nan 0.000 0.440 102 R N -0.866 119.253 120.500 -0.635 0.000 2.073 102 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 102 R C 1.957 178.045 176.300 -0.354 0.000 1.120 102 R CA 1.195 56.830 56.100 -0.774 0.000 0.967 102 R CB -0.020 29.462 30.300 -1.364 0.000 0.862 102 R HN 0.335 nan 8.270 nan 0.000 0.436 103 E N 1.039 121.074 120.200 -0.275 0.000 2.047 103 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 103 E C 2.155 178.701 176.600 -0.090 0.000 0.987 103 E CA 1.030 57.347 56.400 -0.139 0.000 0.799 103 E CB -0.317 29.335 29.700 -0.080 0.000 0.752 103 E HN 0.398 nan 8.360 nan 0.000 0.449 104 L N 0.457 121.631 121.223 -0.083 0.000 2.083 104 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 104 L C 2.583 179.434 176.870 -0.032 0.000 1.083 104 L CA 0.915 55.739 54.840 -0.027 0.000 0.752 104 L CB -0.413 41.648 42.059 0.003 0.000 0.899 104 L HN 0.092 nan 8.230 nan 0.000 0.433 105 I N -1.050 119.489 120.570 -0.052 0.000 2.252 105 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 105 I C 2.838 178.946 176.117 -0.015 0.000 1.102 105 I CA 1.119 62.408 61.300 -0.019 0.000 1.385 105 I CB -0.164 37.836 38.000 0.000 0.000 1.064 105 I HN 0.205 nan 8.210 nan 0.000 0.414 106 S N 1.086 116.761 115.700 -0.041 0.000 2.356 106 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 106 S C 1.855 176.438 174.600 -0.029 0.000 1.032 106 S CA 1.808 59.991 58.200 -0.027 0.000 1.005 106 S CB -0.265 62.904 63.200 -0.053 0.000 0.867 106 S HN 0.404 nan 8.310 nan 0.000 0.449 107 N N 1.724 120.396 118.700 -0.047 0.000 2.166 107 N HA 0.010 4.750 4.740 -0.000 0.000 0.186 107 N C 1.804 177.273 175.510 -0.069 0.000 1.019 107 N CA 1.325 54.337 53.050 -0.064 0.000 0.856 107 N CB -0.835 37.611 38.487 -0.067 0.000 0.993 107 N HN 0.509 nan 8.380 nan 0.000 0.426 108 A N 0.053 122.841 122.820 -0.055 0.000 1.898 108 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 108 A C 2.440 179.964 177.584 -0.101 0.000 1.181 108 A CA 1.880 53.871 52.037 -0.077 0.000 0.620 108 A CB -0.937 18.032 19.000 -0.052 0.000 0.819 108 A HN 0.323 nan 8.150 nan 0.000 0.442 109 S N -0.108 115.579 115.700 -0.021 0.000 2.359 109 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 109 S C 1.681 176.304 174.600 0.039 0.000 1.035 109 S CA 1.844 60.089 58.200 0.075 0.000 1.018 109 S CB -0.556 62.748 63.200 0.173 0.000 0.876 109 S HN 0.556 nan 8.310 nan 0.000 0.448 110 D N 1.428 121.828 120.400 0.000 0.000 2.123 110 D HA -0.026 4.614 4.640 -0.000 0.000 0.196 110 D C 2.237 178.499 176.300 -0.064 0.000 0.992 110 D CA 1.354 55.343 54.000 -0.019 0.000 0.833 110 D CB -0.727 40.043 40.800 -0.050 0.000 0.954 110 D HN 0.508 nan 8.370 nan 0.000 0.455 111 A N 0.487 123.242 122.820 -0.108 0.000 1.902 111 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 111 A C 2.385 179.855 177.584 -0.190 0.000 1.181 111 A CA 0.963 52.918 52.037 -0.137 0.000 0.623 111 A CB -0.754 18.160 19.000 -0.144 0.000 0.818 111 A HN 0.215 nan 8.150 nan 0.000 0.443 112 L N -0.670 120.363 121.223 -0.317 0.000 2.093 112 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 112 L C 2.061 178.750 176.870 -0.303 0.000 1.085 112 L CA 1.236 55.742 54.840 -0.557 0.000 0.755 112 L CB -0.560 40.655 42.059 -1.407 0.000 0.904 112 L HN 0.286 nan 8.230 nan 0.000 0.435 113 D N 0.306 120.669 120.400 -0.062 0.000 2.149 113 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 113 D C 2.183 178.500 176.300 0.028 0.000 0.990 113 D CA 1.174 55.252 54.000 0.130 0.000 0.839 113 D CB 0.019 40.903 40.800 0.139 0.000 0.948 113 D HN 0.279 nan 8.370 nan 0.000 0.460 114 K N 0.037 120.419 120.400 -0.030 0.000 2.057 114 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 114 K C 2.071 178.644 176.600 -0.045 0.000 1.049 114 K CA 0.470 56.735 56.287 -0.036 0.000 0.931 114 K CB -0.086 32.384 32.500 -0.050 0.000 0.714 114 K HN 0.058 nan 8.250 nan 0.000 0.440 115 I N 1.370 121.892 120.570 -0.079 0.000 2.676 115 I HA -0.165 4.005 4.170 -0.000 0.000 0.259 115 I C 2.149 178.237 176.117 -0.048 0.000 1.194 115 I CA 1.107 62.355 61.300 -0.086 0.000 1.473 115 I CB -0.120 37.804 38.000 -0.127 0.000 1.096 115 I HN 0.033 nan 8.210 nan 0.000 0.443 116 R N -0.275 120.215 120.500 -0.016 0.000 2.073 116 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 116 R C 2.232 178.545 176.300 0.022 0.000 1.120 116 R CA 1.340 57.459 56.100 0.033 0.000 0.967 116 R CB -0.207 30.165 30.300 0.120 0.000 0.862 116 R HN 0.347 nan 8.270 nan 0.000 0.436 117 L N 0.275 121.507 121.223 0.016 0.000 2.093 117 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 117 L C 2.298 179.166 176.870 -0.004 0.000 1.085 117 L CA 1.112 55.956 54.840 0.008 0.000 0.755 117 L CB -0.284 41.778 42.059 0.004 0.000 0.904 117 L HN 0.231 nan 8.230 nan 0.000 0.435 118 I N -0.309 120.253 120.570 -0.014 0.000 2.252 118 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 118 I C 2.753 178.858 176.117 -0.019 0.000 1.102 118 I CA 1.495 62.783 61.300 -0.020 0.000 1.385 118 I CB -0.311 37.667 38.000 -0.037 0.000 1.064 118 I HN 0.336 nan 8.210 nan 0.000 0.414 119 S N 1.247 116.936 115.700 -0.019 0.000 2.442 119 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 119 S C 1.942 176.538 174.600 -0.007 0.000 1.007 119 S CA 0.754 58.945 58.200 -0.015 0.000 0.965 119 S CB -0.721 62.472 63.200 -0.011 0.000 0.773 119 S HN 0.427 nan 8.310 nan 0.000 0.504 120 L N 1.597 122.818 121.223 -0.003 0.000 2.083 120 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 120 L C 3.105 179.973 176.870 -0.003 0.000 1.083 120 L CA 1.753 56.593 54.840 -0.000 0.000 0.752 120 L CB -1.139 40.920 42.059 0.001 0.000 0.899 120 L HN 0.656 nan 8.230 nan 0.000 0.433 121 T N -5.463 109.088 114.554 -0.005 0.000 3.034 121 T HA -0.002 4.348 4.350 -0.000 0.000 0.248 121 T C 0.769 175.465 174.700 -0.006 0.000 1.040 121 T CA -0.176 61.921 62.100 -0.005 0.000 1.107 121 T CB 0.122 68.988 68.868 -0.005 0.000 0.932 121 T HN 0.028 nan 8.240 nan 0.000 0.474 122 D N 1.621 122.015 120.400 -0.010 0.000 2.373 122 D HA 0.420 5.060 4.640 -0.000 0.000 0.227 122 D C 1.110 177.402 176.300 -0.014 0.000 1.091 122 D CA 0.162 54.155 54.000 -0.012 0.000 0.840 122 D CB 1.666 42.456 40.800 -0.016 0.000 1.060 122 D HN 0.459 nan 8.370 nan 0.000 0.502 123 E N 3.519 123.713 120.200 -0.010 0.000 2.338 123 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 123 E C 1.163 177.755 176.600 -0.013 0.000 1.007 123 E CA 0.929 57.323 56.400 -0.010 0.000 0.849 123 E CB -0.426 29.270 29.700 -0.007 0.000 0.774 123 E HN 0.471 nan 8.360 nan 0.000 0.506 124 N N -0.543 118.148 118.700 -0.016 0.000 2.373 124 N HA 0.171 4.911 4.740 -0.000 0.000 0.181 124 N C 2.096 177.587 175.510 -0.031 0.000 1.082 124 N CA 0.837 53.876 53.050 -0.020 0.000 0.885 124 N CB 0.376 38.852 38.487 -0.017 0.000 0.977 124 N HN 0.448 nan 8.380 nan 0.000 0.462 125 A N 1.522 124.320 122.820 -0.036 0.000 1.915 125 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 125 A C 1.889 179.435 177.584 -0.063 0.000 1.198 125 A CA 1.273 53.278 52.037 -0.055 0.000 0.647 125 A CB -0.744 18.225 19.000 -0.051 0.000 0.825 125 A HN 0.283 nan 8.150 nan 0.000 0.456 126 L N -0.949 120.246 121.223 -0.047 0.000 2.629 126 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 126 L C 2.522 179.367 176.870 -0.041 0.000 1.151 126 L CA 0.263 55.075 54.840 -0.047 0.000 0.924 126 L CB -0.403 41.636 42.059 -0.034 0.000 1.137 126 L HN 0.436 nan 8.230 nan 0.000 0.457 127 A N 0.845 123.643 122.820 -0.037 0.000 1.978 127 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 127 A C 2.359 179.924 177.584 -0.032 0.000 1.170 127 A CA 1.825 53.844 52.037 -0.029 0.000 0.636 127 A CB -0.767 18.218 19.000 -0.024 0.000 0.810 127 A HN 0.448 nan 8.150 nan 0.000 0.448 128 G N -1.328 107.447 108.800 -0.042 0.000 2.422 128 G HA2 0.055 4.014 3.960 -0.000 0.000 0.218 128 G HA3 0.055 4.014 3.960 -0.000 0.000 0.218 128 G C 0.342 175.216 174.900 -0.042 0.000 1.140 128 G CA 0.851 45.927 45.100 -0.041 0.000 0.775 128 G HN 0.544 nan 8.290 nan 0.000 0.545 129 N N -1.316 117.355 118.700 -0.049 0.000 2.697 129 N HA 0.183 4.923 4.740 -0.000 0.000 0.271 129 N C 0.163 175.644 175.510 -0.047 0.000 1.149 129 N CA -0.462 52.558 53.050 -0.050 0.000 0.939 129 N CB 1.831 40.280 38.487 -0.064 0.000 1.534 129 N HN -0.190 nan 8.380 nan 0.000 0.556 130 E N 1.085 121.264 120.200 -0.035 0.000 2.274 130 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 130 E C -0.212 176.375 176.600 -0.022 0.000 0.996 130 E CA 0.671 57.056 56.400 -0.025 0.000 0.840 130 E CB 0.216 29.907 29.700 -0.015 0.000 0.772 130 E HN 0.770 nan 8.360 nan 0.000 0.491 131 E N 0.079 120.261 120.200 -0.031 0.000 2.373 131 E HA 0.213 4.563 4.350 -0.000 0.000 0.263 131 E C -0.351 176.225 176.600 -0.039 0.000 1.073 131 E CA -0.238 56.147 56.400 -0.025 0.000 0.894 131 E CB 0.864 30.537 29.700 -0.044 0.000 1.008 131 E HN -0.044 nan 8.360 nan 0.000 0.420 132 L N 3.108 124.327 121.223 -0.007 0.000 2.384 132 L HA 0.351 4.691 4.340 -0.000 0.000 0.261 132 L C -0.446 176.418 176.870 -0.011 0.000 1.024 132 L CA -0.422 54.384 54.840 -0.056 0.000 0.899 132 L CB 1.011 43.086 42.059 0.027 0.000 1.243 132 L HN 0.828 nan 8.230 nan 0.000 0.449 133 T N -0.950 113.563 114.554 -0.068 0.000 2.812 133 T HA 0.757 5.107 4.350 -0.000 0.000 0.294 133 T C -0.740 173.927 174.700 -0.056 0.000 1.159 133 T CA -0.766 61.337 62.100 0.006 0.000 1.008 133 T CB 2.437 71.344 68.868 0.065 0.000 1.289 133 T HN -0.058 nan 8.240 nan 0.000 0.514 134 V N 1.114 121.031 119.914 0.005 0.000 2.531 134 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 134 V C -0.618 175.483 176.094 0.012 0.000 1.034 134 V CA -0.800 61.492 62.300 -0.013 0.000 0.865 134 V CB 1.680 33.510 31.823 0.011 0.000 0.995 134 V HN 0.892 nan 8.190 nan 0.000 0.424 135 K N 5.148 125.517 120.400 -0.051 0.000 2.426 135 K HA 0.727 5.047 4.320 -0.000 0.000 0.254 135 K C -1.339 175.355 176.600 0.156 0.000 0.936 135 K CA -0.517 55.710 56.287 -0.100 0.000 0.801 135 K CB 2.538 34.636 32.500 -0.670 0.000 1.139 135 K HN 0.542 nan 8.250 nan 0.000 0.424 136 I N 2.569 123.356 120.570 0.361 0.000 2.433 136 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 136 I C -0.502 175.929 176.117 0.524 0.000 1.001 136 I CA -0.757 60.771 61.300 0.379 0.000 1.119 136 I CB 1.784 39.953 38.000 0.283 0.000 1.289 136 I HN 0.389 nan 8.210 nan 0.000 0.438 137 K N 5.233 125.896 120.400 0.439 0.000 2.427 137 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 137 K C -1.702 175.085 176.600 0.313 0.000 0.931 137 K CA -0.453 56.078 56.287 0.405 0.000 0.793 137 K CB 2.123 34.820 32.500 0.328 0.000 1.211 137 K HN 0.654 nan 8.250 nan 0.000 0.426 138 C N 2.071 121.540 119.300 0.281 0.000 2.341 138 C HA 0.414 4.874 4.460 -0.000 0.000 0.338 138 C C -0.482 174.595 174.990 0.144 0.000 1.257 138 C CA -0.525 58.612 59.018 0.199 0.000 1.883 138 C CB 0.599 28.469 27.740 0.218 0.000 2.334 138 C HN 0.730 nan 8.230 nan 0.000 0.524 139 D N 1.936 122.386 120.400 0.082 0.000 2.400 139 D HA 0.134 4.774 4.640 -0.000 0.000 0.272 139 D C 0.740 177.061 176.300 0.034 0.000 1.220 139 D CA -0.223 53.805 54.000 0.048 0.000 0.897 139 D CB 0.531 41.370 40.800 0.064 0.000 1.134 139 D HN 0.587 nan 8.370 nan 0.000 0.507 140 K N 1.416 121.844 120.400 0.047 0.000 2.032 140 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 140 K C 1.871 178.488 176.600 0.029 0.000 1.048 140 K CA 2.068 58.383 56.287 0.046 0.000 0.927 140 K CB 0.250 32.786 32.500 0.060 0.000 0.712 140 K HN 0.325 nan 8.250 nan 0.000 0.441 141 E N 1.428 121.640 120.200 0.019 0.000 2.209 141 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 141 E C 1.507 178.115 176.600 0.014 0.000 0.993 141 E CA 1.746 58.154 56.400 0.013 0.000 0.819 141 E CB -0.428 29.273 29.700 0.002 0.000 0.745 141 E HN 0.399 nan 8.360 nan 0.000 0.477 142 K N -0.973 119.435 120.400 0.015 0.000 2.358 142 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 142 K C 0.496 177.103 176.600 0.011 0.000 1.030 142 K CA 0.340 56.637 56.287 0.017 0.000 1.097 142 K CB 0.527 33.043 32.500 0.027 0.000 0.862 142 K HN 0.335 nan 8.250 nan 0.000 0.534 143 N N 1.399 120.105 118.700 0.011 0.000 2.740 143 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 143 N C -1.371 174.129 175.510 -0.016 0.000 1.062 143 N CA 0.560 53.615 53.050 0.009 0.000 0.704 143 N CB -1.452 37.044 38.487 0.015 0.000 0.968 143 N HN 0.189 nan 8.380 nan 0.000 0.547 144 L N -0.652 120.541 121.223 -0.050 0.000 2.371 144 L HA 0.749 5.089 4.340 -0.000 0.000 0.262 144 L C -0.522 176.231 176.870 -0.195 0.000 1.006 144 L CA -1.274 53.474 54.840 -0.153 0.000 0.818 144 L CB 1.701 43.608 42.059 -0.253 0.000 1.354 144 L HN 0.055 nan 8.230 nan 0.000 0.415 145 L N 1.314 122.394 121.223 -0.238 0.000 2.385 145 L HA 0.562 4.902 4.340 -0.000 0.000 0.273 145 L C -1.097 175.655 176.870 -0.196 0.000 0.990 145 L CA -0.010 54.764 54.840 -0.111 0.000 0.821 145 L CB 1.395 43.495 42.059 0.067 0.000 1.279 145 L HN 0.425 nan 8.230 nan 0.000 0.412 146 H N 4.406 123.557 119.070 0.134 0.000 2.495 146 H HA 0.661 5.217 4.556 -0.000 0.000 0.348 146 H C -1.126 174.285 175.328 0.138 0.000 1.113 146 H CA -0.648 55.472 56.048 0.120 0.000 1.195 146 H CB 2.346 32.171 29.762 0.106 0.000 1.521 146 H HN 0.391 nan 8.280 nan 0.000 0.509 147 V N 3.701 123.755 119.914 0.233 0.000 2.398 147 V HA 0.174 4.294 4.120 -0.000 0.000 0.282 147 V C -0.038 176.121 176.094 0.109 0.000 1.014 147 V CA -0.549 61.846 62.300 0.159 0.000 0.838 147 V CB 1.502 33.396 31.823 0.118 0.000 1.018 147 V HN 0.774 nan 8.190 nan 0.000 0.432 148 T N 3.956 118.558 114.554 0.081 0.000 2.797 148 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 148 T C -0.585 174.094 174.700 -0.034 0.000 0.991 148 T CA -0.499 61.611 62.100 0.016 0.000 0.979 148 T CB 1.429 70.295 68.868 -0.002 0.000 0.943 148 T HN 0.912 nan 8.240 nan 0.000 0.444 149 D N 0.134 120.500 120.400 -0.056 0.000 2.433 149 D HA 0.446 5.086 4.640 -0.000 0.000 0.236 149 D C 0.392 176.622 176.300 -0.116 0.000 1.026 149 D CA -0.843 53.098 54.000 -0.098 0.000 0.884 149 D CB 1.093 41.824 40.800 -0.114 0.000 1.384 149 D HN 0.386 nan 8.370 nan 0.000 0.477 150 T N -1.284 113.182 114.554 -0.147 0.000 3.258 150 T HA 0.500 4.850 4.350 -0.000 0.000 0.259 150 T C 0.927 175.523 174.700 -0.173 0.000 0.963 150 T CA -0.530 61.486 62.100 -0.140 0.000 0.919 150 T CB -0.290 68.501 68.868 -0.129 0.000 1.110 150 T HN 0.513 nan 8.240 nan 0.000 0.550 151 G N 0.610 109.298 108.800 -0.185 0.000 2.485 151 G HA2 0.296 4.256 3.960 -0.000 0.000 0.260 151 G HA3 0.296 4.256 3.960 -0.000 0.000 0.260 151 G C 1.107 175.909 174.900 -0.162 0.000 1.459 151 G CA -0.088 44.890 45.100 -0.203 0.000 1.060 151 G HN 0.247 nan 8.290 nan 0.000 0.546 152 V N 0.158 119.983 119.914 -0.148 0.000 2.759 152 V HA 0.288 4.408 4.120 -0.000 0.000 0.256 152 V C 1.586 177.608 176.094 -0.120 0.000 1.080 152 V CA 2.274 64.483 62.300 -0.152 0.000 1.101 152 V CB -1.290 30.475 31.823 -0.096 0.000 0.698 152 V HN 1.994 nan 8.190 nan 0.000 0.477 153 G N 0.018 108.780 108.800 -0.063 0.000 2.804 153 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.230 153 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.230 153 G C -0.559 174.397 174.900 0.092 0.000 1.386 153 G CA 0.221 45.318 45.100 -0.005 0.000 0.875 153 G HN 0.556 nan 8.290 nan 0.000 0.557 154 M N 0.942 120.574 119.600 0.054 0.000 2.386 154 M HA 0.447 4.927 4.480 -0.000 0.000 0.293 154 M C 0.756 177.015 176.300 -0.069 0.000 1.120 154 M CA -0.336 54.942 55.300 -0.037 0.000 0.909 154 M CB 2.563 35.078 32.600 -0.141 0.000 1.661 154 M HN 1.101 nan 8.290 nan 0.000 0.452 155 T N -1.464 112.951 114.554 -0.231 0.000 2.766 155 T HA 0.248 4.598 4.350 -0.000 0.000 0.295 155 T C 1.064 175.617 174.700 -0.245 0.000 1.024 155 T CA -0.428 61.528 62.100 -0.241 0.000 1.018 155 T CB 1.111 69.776 68.868 -0.339 0.000 1.002 155 T HN 0.860 nan 8.240 nan 0.000 0.532 156 R N 0.584 120.857 120.500 -0.379 0.000 2.091 156 R HA -0.142 4.197 4.340 -0.000 0.000 0.238 156 R C 2.667 178.835 176.300 -0.220 0.000 1.136 156 R CA 2.156 57.989 56.100 -0.444 0.000 0.959 156 R CB -1.168 28.662 30.300 -0.782 0.000 0.856 156 R HN 0.924 nan 8.270 nan 0.000 0.437 157 E N 1.298 121.383 120.200 -0.191 0.000 2.110 157 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 157 E C 1.722 178.233 176.600 -0.148 0.000 0.988 157 E CA 1.591 57.912 56.400 -0.132 0.000 0.804 157 E CB -0.515 29.119 29.700 -0.110 0.000 0.745 157 E HN 0.749 nan 8.360 nan 0.000 0.458 158 E N -0.112 119.978 120.200 -0.184 0.000 2.150 158 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 158 E C 2.335 178.797 176.600 -0.231 0.000 0.985 158 E CA 0.771 57.053 56.400 -0.198 0.000 0.814 158 E CB -0.157 29.413 29.700 -0.216 0.000 0.752 158 E HN 0.478 nan 8.360 nan 0.000 0.466 159 L N 0.606 121.700 121.223 -0.215 0.000 2.012 159 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 159 L C 2.471 179.194 176.870 -0.244 0.000 1.073 159 L CA 0.945 55.634 54.840 -0.252 0.000 0.748 159 L CB -0.462 41.558 42.059 -0.064 0.000 0.891 159 L HN 0.064 nan 8.230 nan 0.000 0.431 160 V N 0.139 119.964 119.914 -0.149 0.000 2.237 160 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 160 V C 3.024 179.033 176.094 -0.142 0.000 1.046 160 V CA 2.589 64.790 62.300 -0.164 0.000 1.007 160 V CB -1.049 30.598 31.823 -0.293 0.000 0.638 160 V HN 0.534 nan 8.190 nan 0.000 0.445 161 K N 0.410 120.736 120.400 -0.122 0.000 1.984 161 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 161 K C 1.848 178.379 176.600 -0.115 0.000 1.046 161 K CA 1.915 58.155 56.287 -0.079 0.000 0.934 161 K CB -1.314 31.144 32.500 -0.070 0.000 0.717 161 K HN 0.579 nan 8.250 nan 0.000 0.438 162 N N 0.642 119.229 118.700 -0.189 0.000 2.061 162 N HA -0.091 4.649 4.740 -0.000 0.000 0.193 162 N C 1.721 177.052 175.510 -0.298 0.000 1.030 162 N CA 1.767 54.673 53.050 -0.239 0.000 0.856 162 N CB -0.200 38.112 38.487 -0.292 0.000 1.023 162 N HN 0.438 nan 8.380 nan 0.000 0.424 163 L N -1.498 119.470 121.223 -0.426 0.000 2.354 163 L HA 0.219 4.559 4.340 -0.000 0.000 0.212 163 L C 1.984 178.845 176.870 -0.016 0.000 1.091 163 L CA 0.638 55.176 54.840 -0.503 0.000 0.828 163 L CB -0.145 41.221 42.059 -1.155 0.000 0.973 163 L HN 0.183 nan 8.230 nan 0.000 0.461 164 G N -0.596 108.162 108.800 -0.069 0.000 2.986 164 G HA2 0.073 4.033 3.960 -0.000 0.000 0.213 164 G HA3 0.073 4.033 3.960 -0.000 0.000 0.213 164 G C 0.551 175.661 174.900 0.351 0.000 1.156 164 G CA 0.701 45.902 45.100 0.168 0.000 0.763 164 G HN 0.334 nan 8.290 nan 0.000 0.547 165 T N -2.389 112.294 114.554 0.216 0.000 2.864 165 T HA 0.710 5.060 4.350 -0.000 0.000 0.299 165 T C -1.170 173.622 174.700 0.153 0.000 1.166 165 T CA -0.790 61.428 62.100 0.196 0.000 1.007 165 T CB 2.736 71.684 68.868 0.134 0.000 1.219 165 T HN 0.105 nan 8.240 nan 0.000 0.506 171 T N 1.097 115.898 114.554 0.413 0.000 2.635 171 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 171 T C 2.984 177.728 174.700 0.073 0.000 1.040 171 T CA 2.898 65.183 62.100 0.309 0.000 1.156 171 T CB -0.385 68.644 68.868 0.269 0.000 0.863 171 T HN 0.641 nan 8.240 nan 0.000 0.430 172 S N 1.263 117.008 115.700 0.074 0.000 2.363 172 S HA -0.116 4.354 4.470 -0.000 0.000 0.218 172 S C 2.360 176.952 174.600 -0.014 0.000 1.035 172 S CA 2.583 60.800 58.200 0.029 0.000 1.043 172 S CB -1.337 61.886 63.200 0.038 0.000 0.986 172 S HN 0.660 nan 8.310 nan 0.000 0.423 173 E N 0.218 120.418 120.200 0.000 0.000 2.114 173 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 173 E C 1.867 178.431 176.600 -0.061 0.000 1.008 173 E CA 1.857 58.249 56.400 -0.013 0.000 0.810 173 E CB -1.211 28.507 29.700 0.030 0.000 0.739 173 E HN 0.712 nan 8.360 nan 0.000 0.456 174 F N 1.117 120.855 119.950 -0.354 0.000 2.134 174 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 174 F C 2.893 178.510 175.800 -0.304 0.000 1.097 174 F CA 2.099 59.803 58.000 -0.495 0.000 1.264 174 F CB -0.515 37.717 39.000 -1.280 0.000 1.001 174 F HN 0.319 nan 8.300 nan 0.000 0.479 175 L N -0.035 121.050 121.223 -0.230 0.000 2.083 175 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 175 L C 2.200 178.947 176.870 -0.206 0.000 1.083 175 L CA 2.682 57.400 54.840 -0.204 0.000 0.752 175 L CB -2.713 39.299 42.059 -0.078 0.000 0.899 175 L HN 0.490 nan 8.230 nan 0.000 0.433 176 N N -0.022 118.583 118.700 -0.158 0.000 2.216 176 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 176 N C 2.386 177.803 175.510 -0.155 0.000 1.017 176 N CA 2.877 55.854 53.050 -0.121 0.000 0.861 176 N CB -0.663 37.781 38.487 -0.073 0.000 0.986 176 N HN 0.877 nan 8.380 nan 0.000 0.428 177 K N 0.505 120.782 120.400 -0.206 0.000 2.002 177 K HA 0.102 4.422 4.320 -0.000 0.000 0.209 177 K C 2.204 178.633 176.600 -0.286 0.000 1.048 177 K CA 1.752 57.913 56.287 -0.209 0.000 0.930 177 K CB -0.814 31.573 32.500 -0.189 0.000 0.714 177 K HN 0.437 nan 8.250 nan 0.000 0.438 178 M N 1.294 120.597 119.600 -0.496 0.000 2.082 178 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 178 M C 2.453 178.615 176.300 -0.230 0.000 1.071 178 M CA 2.416 57.447 55.300 -0.448 0.000 1.103 178 M CB -1.452 30.791 32.600 -0.595 0.000 1.307 178 M HN 0.494 nan 8.290 nan 0.000 0.409 179 T N 0.767 115.205 114.554 -0.193 0.000 2.720 179 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 179 T C 2.076 176.723 174.700 -0.088 0.000 1.037 179 T CA 2.369 64.400 62.100 -0.114 0.000 1.144 179 T CB -0.579 68.233 68.868 -0.095 0.000 0.864 179 T HN 0.670 nan 8.240 nan 0.000 0.444 180 E N 1.013 121.156 120.200 -0.095 0.000 2.106 180 E HA 0.157 4.507 4.350 -0.000 0.000 0.192 180 E C 2.268 178.833 176.600 -0.058 0.000 0.984 180 E CA 1.320 57.681 56.400 -0.066 0.000 0.806 180 E CB -0.990 28.672 29.700 -0.063 0.000 0.750 180 E HN 0.643 nan 8.360 nan 0.000 0.458 181 A N -0.270 122.503 122.820 -0.078 0.000 2.066 181 A HA 0.195 4.514 4.320 -0.000 0.000 0.218 181 A C 2.531 180.093 177.584 -0.038 0.000 1.157 181 A CA 2.292 54.295 52.037 -0.057 0.000 0.670 181 A CB -0.445 18.510 19.000 -0.074 0.000 0.804 181 A HN 0.671 nan 8.150 nan 0.000 0.453 182 Q N -0.986 118.788 119.800 -0.042 0.000 2.107 182 Q HA 0.295 4.635 4.340 -0.000 0.000 0.195 182 Q C 1.447 177.444 176.000 -0.005 0.000 0.964 182 Q CA 1.520 57.314 55.803 -0.015 0.000 0.833 182 Q CB -1.165 27.563 28.738 -0.017 0.000 0.910 182 Q HN 0.906 nan 8.270 nan 0.000 0.465 188 T N -0.456 114.109 114.554 0.018 0.000 3.087 188 T HA 0.201 4.551 4.350 -0.000 0.000 0.283 188 T C 1.708 176.455 174.700 0.079 0.000 0.956 188 T CA 0.687 62.807 62.100 0.034 0.000 0.894 188 T CB -0.197 68.672 68.868 0.001 0.000 1.160 188 T HN 0.817 nan 8.240 nan 0.000 0.532 189 S N 1.854 117.589 115.700 0.058 0.000 2.370 189 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 189 S C 2.163 176.802 174.600 0.066 0.000 1.033 189 S CA 1.473 59.708 58.200 0.059 0.000 1.011 189 S CB -1.007 62.214 63.200 0.035 0.000 0.852 189 S HN 0.769 nan 8.310 nan 0.000 0.457 190 E N 1.425 121.664 120.200 0.066 0.000 2.158 190 E HA 0.307 4.657 4.350 -0.000 0.000 0.191 190 E C 2.533 179.197 176.600 0.107 0.000 0.982 190 E CA 1.153 57.592 56.400 0.065 0.000 0.823 190 E CB -1.615 28.116 29.700 0.052 0.000 0.766 190 E HN 0.921 nan 8.360 nan 0.000 0.468 191 L N 0.355 121.676 121.223 0.162 0.000 2.056 191 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 191 L C 2.828 179.924 176.870 0.377 0.000 1.078 191 L CA 1.950 56.969 54.840 0.297 0.000 0.749 191 L CB -1.186 41.077 42.059 0.339 0.000 0.901 191 L HN 0.473 nan 8.230 nan 0.000 0.433 192 I N 1.026 121.811 120.570 0.358 0.000 2.194 192 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 192 I C 2.859 179.051 176.117 0.124 0.000 1.093 192 I CA 1.806 63.299 61.300 0.322 0.000 1.355 192 I CB -1.790 36.355 38.000 0.241 0.000 1.046 192 I HN 0.424 nan 8.210 nan 0.000 0.413 193 G N -0.169 108.677 108.800 0.078 0.000 2.402 193 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 193 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 193 G C 1.744 176.638 174.900 -0.010 0.000 1.162 193 G CA 1.389 46.496 45.100 0.012 0.000 0.777 193 G HN 0.504 nan 8.290 nan 0.000 0.539 194 Q N 0.115 119.931 119.800 0.027 0.000 2.030 194 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 194 Q C 2.229 178.203 176.000 -0.044 0.000 0.986 194 Q CA 1.594 57.407 55.803 0.016 0.000 0.843 194 Q CB -0.908 27.880 28.738 0.083 0.000 0.904 194 Q HN 0.539 nan 8.270 nan 0.000 0.420 195 F N 1.086 120.826 119.950 -0.349 0.000 2.816 195 F HA 0.384 4.911 4.527 -0.000 0.000 0.302 195 F C 1.512 177.092 175.800 -0.367 0.000 1.178 195 F CA 0.443 58.102 58.000 -0.568 0.000 1.421 195 F CB -0.382 37.670 39.000 -1.581 0.000 1.114 195 F HN 0.466 nan 8.300 nan 0.000 0.573 196 G N 1.226 109.875 108.800 -0.251 0.000 2.366 196 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.299 196 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.299 196 G C 0.458 175.240 174.900 -0.196 0.000 1.020 196 G CA 0.585 45.548 45.100 -0.228 0.000 1.026 196 G HN 1.045 nan 8.290 nan 0.000 0.512 197 V N -2.946 116.931 119.914 -0.060 0.000 3.078 197 V HA 0.643 4.763 4.120 -0.000 0.000 0.344 197 V C 1.870 178.019 176.094 0.091 0.000 1.409 197 V CA 1.000 63.336 62.300 0.060 0.000 1.146 197 V CB 0.168 32.189 31.823 0.331 0.000 1.126 197 V HN 0.743 nan 8.190 nan 0.000 0.513 198 G N 0.688 109.506 108.800 0.030 0.000 2.462 198 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 198 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 198 G C 1.134 176.043 174.900 0.015 0.000 1.121 198 G CA 1.213 46.336 45.100 0.039 0.000 0.758 198 G HN 0.609 nan 8.290 nan 0.000 0.559 199 F N 1.093 120.906 119.950 -0.228 0.000 2.115 199 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 199 F C 2.196 177.864 175.800 -0.219 0.000 1.092 199 F CA 1.264 59.078 58.000 -0.310 0.000 1.245 199 F CB -0.215 38.465 39.000 -0.534 0.000 0.995 199 F HN 0.223 nan 8.300 nan 0.000 0.481 200 Y N 0.498 120.811 120.300 0.023 0.000 2.574 200 Y HA -0.092 4.458 4.550 -0.000 0.000 0.294 200 Y C 2.800 178.704 175.900 0.007 0.000 1.142 200 Y CA 0.778 58.892 58.100 0.023 0.000 1.314 200 Y CB -1.532 37.052 38.460 0.206 0.000 0.991 200 Y HN 0.232 nan 8.280 nan 0.000 0.555 201 S N -0.594 115.165 115.700 0.097 0.000 2.507 201 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 201 S C 2.212 176.810 174.600 -0.003 0.000 0.988 201 S CA 0.523 58.780 58.200 0.096 0.000 0.944 201 S CB -0.543 62.721 63.200 0.107 0.000 0.762 201 S HN 0.361 nan 8.310 nan 0.000 0.526 202 A N 1.239 123.942 122.820 -0.195 0.000 1.972 202 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 202 A C 1.600 178.939 177.584 -0.408 0.000 1.169 202 A CA 1.033 52.843 52.037 -0.379 0.000 0.635 202 A CB -1.025 17.599 19.000 -0.626 0.000 0.810 202 A HN 0.549 nan 8.150 nan 0.000 0.446 203 F N -0.047 119.814 119.950 -0.149 0.000 2.722 203 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 203 F C 1.694 177.443 175.800 -0.086 0.000 1.175 203 F CA 0.327 58.271 58.000 -0.093 0.000 1.462 203 F CB -0.405 38.575 39.000 -0.034 0.000 1.111 203 F HN 0.128 nan 8.300 nan 0.000 0.592 204 L N -0.631 120.611 121.223 0.031 0.000 2.217 204 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 204 L C 1.905 178.737 176.870 -0.063 0.000 1.107 204 L CA 0.889 55.741 54.840 0.021 0.000 0.783 204 L CB -0.268 41.813 42.059 0.037 0.000 0.919 204 L HN 0.168 nan 8.230 nan 0.000 0.442 205 V N -5.337 114.430 119.914 -0.246 0.000 3.432 205 V HA 0.539 4.658 4.120 -0.000 0.000 0.298 205 V C 0.456 176.411 176.094 -0.232 0.000 1.464 205 V CA -0.086 62.033 62.300 -0.301 0.000 1.046 205 V CB 0.159 31.531 31.823 -0.751 0.000 0.887 205 V HN 0.083 nan 8.190 nan 0.000 0.441 206 A N -0.023 122.688 122.820 -0.182 0.000 2.371 206 A HA 0.722 5.042 4.320 -0.000 0.000 0.311 206 A C 0.186 177.819 177.584 0.081 0.000 1.068 206 A CA -0.173 51.804 52.037 -0.099 0.000 0.744 206 A CB 1.474 20.346 19.000 -0.213 0.000 1.239 206 A HN 0.107 nan 8.150 nan 0.000 0.435 207 D N 0.650 121.100 120.400 0.084 0.000 2.249 207 D HA 0.076 4.716 4.640 -0.000 0.000 0.205 207 D C 0.028 176.454 176.300 0.210 0.000 0.962 207 D CA 1.437 55.519 54.000 0.137 0.000 0.860 207 D CB 0.334 41.181 40.800 0.079 0.000 0.955 207 D HN 0.524 nan 8.370 nan 0.000 0.505 208 K N 0.027 120.526 120.400 0.165 0.000 2.501 208 K HA 0.490 4.810 4.320 -0.000 0.000 0.252 208 K C -1.359 175.303 176.600 0.102 0.000 0.934 208 K CA -0.618 55.788 56.287 0.199 0.000 0.797 208 K CB 3.585 36.167 32.500 0.138 0.000 1.270 208 K HN -0.309 nan 8.250 nan 0.000 0.431 209 V N 3.963 123.968 119.914 0.151 0.000 2.487 209 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 209 V C -0.802 175.498 176.094 0.344 0.000 1.028 209 V CA -0.868 61.486 62.300 0.089 0.000 0.860 209 V CB 1.481 33.185 31.823 -0.199 0.000 0.991 209 V HN 0.565 nan 8.190 nan 0.000 0.427 210 I N 5.000 125.742 120.570 0.287 0.000 2.433 210 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 210 I C -0.299 176.028 176.117 0.350 0.000 1.001 210 I CA -0.464 61.043 61.300 0.346 0.000 1.119 210 I CB 2.107 40.241 38.000 0.224 0.000 1.289 210 I HN 0.279 nan 8.210 nan 0.000 0.438 211 V N 4.955 125.124 119.914 0.426 0.000 2.349 211 V HA 0.427 4.547 4.120 -0.000 0.000 0.284 211 V C -0.208 176.005 176.094 0.198 0.000 1.014 211 V CA -0.497 61.949 62.300 0.242 0.000 0.826 211 V CB 1.390 33.248 31.823 0.058 0.000 1.009 211 V HN 0.763 nan 8.190 nan 0.000 0.431 212 T N 3.608 118.244 114.554 0.137 0.000 2.767 212 T HA 0.569 4.919 4.350 -0.000 0.000 0.284 212 T C -0.103 174.636 174.700 0.065 0.000 0.973 212 T CA -0.230 61.934 62.100 0.108 0.000 0.996 212 T CB 1.380 70.298 68.868 0.083 0.000 0.927 212 T HN 0.608 nan 8.240 nan 0.000 0.456 213 S N 1.959 117.701 115.700 0.071 0.000 2.546 213 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 213 S C -1.525 173.117 174.600 0.070 0.000 1.121 213 S CA -0.866 57.358 58.200 0.041 0.000 0.887 213 S CB 1.380 64.583 63.200 0.004 0.000 1.094 213 S HN 0.592 nan 8.310 nan 0.000 0.474 214 K N 2.699 123.128 120.400 0.049 0.000 2.545 214 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 214 K C -1.466 175.172 176.600 0.064 0.000 0.948 214 K CA -0.543 55.783 56.287 0.064 0.000 0.827 214 K CB 0.757 33.274 32.500 0.028 0.000 1.128 214 K HN 0.753 nan 8.250 nan 0.000 0.429 215 H N 3.602 122.666 119.070 -0.009 0.000 2.499 215 H HA 0.341 4.896 4.556 -0.000 0.000 0.340 215 H C 0.072 175.390 175.328 -0.018 0.000 1.148 215 H CA -0.365 55.665 56.048 -0.029 0.000 1.215 215 H CB 1.580 31.316 29.762 -0.044 0.000 1.529 215 H HN 0.674 nan 8.280 nan 0.000 0.510 216 N N 2.406 120.925 118.700 -0.302 0.000 2.192 216 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 216 N C 0.498 176.073 175.510 0.108 0.000 1.013 216 N CA 0.943 53.932 53.050 -0.102 0.000 0.863 216 N CB 0.080 38.449 38.487 -0.196 0.000 0.990 216 N HN 0.555 nan 8.380 nan 0.000 0.430 217 N N 0.583 119.533 118.700 0.416 0.000 2.314 217 N HA 0.027 4.767 4.740 -0.000 0.000 0.200 217 N C -0.568 175.018 175.510 0.127 0.000 1.135 217 N CA 0.283 53.471 53.050 0.232 0.000 0.835 217 N CB 0.500 39.096 38.487 0.182 0.000 0.989 217 N HN 0.244 nan 8.380 nan 0.000 0.478 218 D N -1.211 119.276 120.400 0.145 0.000 2.643 218 D HA 0.167 4.807 4.640 -0.000 0.000 0.283 218 D C -0.590 175.792 176.300 0.137 0.000 1.242 218 D CA -0.353 53.705 54.000 0.097 0.000 0.863 218 D CB 1.224 42.034 40.800 0.018 0.000 1.382 218 D HN 0.029 nan 8.370 nan 0.000 0.444 219 T N -1.457 113.211 114.554 0.190 0.000 2.849 219 T HA 0.353 4.703 4.350 -0.000 0.000 0.284 219 T C 0.429 175.283 174.700 0.256 0.000 1.004 219 T CA -0.632 61.571 62.100 0.172 0.000 1.021 219 T CB 0.781 69.725 68.868 0.126 0.000 1.013 219 T HN 0.348 nan 8.240 nan 0.000 0.527 220 Q N 0.882 120.752 119.800 0.115 0.000 2.311 220 Q HA 0.172 4.512 4.340 -0.000 0.000 0.272 220 Q C -0.986 175.038 176.000 0.039 0.000 1.012 220 Q CA 0.175 56.041 55.803 0.106 0.000 0.891 220 Q CB 0.190 28.947 28.738 0.031 0.000 1.201 220 Q HN 0.786 nan 8.270 nan 0.000 0.391 221 H N 2.000 121.099 119.070 0.048 0.000 2.855 221 H HA 0.595 5.151 4.556 -0.000 0.000 0.363 221 H C -0.920 174.463 175.328 0.092 0.000 1.185 221 H CA -0.595 55.494 56.048 0.068 0.000 1.174 221 H CB 1.396 31.203 29.762 0.073 0.000 1.857 221 H HN 0.535 nan 8.280 nan 0.000 0.565 222 I N 0.871 121.577 120.570 0.227 0.000 2.466 222 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 222 I C -1.250 175.054 176.117 0.311 0.000 1.026 222 I CA -0.589 60.844 61.300 0.222 0.000 1.078 222 I CB 1.834 39.921 38.000 0.145 0.000 1.249 222 I HN 0.422 nan 8.210 nan 0.000 0.429 223 W N 7.300 128.669 121.300 0.115 0.000 2.478 223 W HA 0.550 5.210 4.660 -0.000 0.000 0.318 223 W C -0.690 175.932 176.519 0.172 0.000 1.062 223 W CA -0.106 57.319 57.345 0.133 0.000 1.210 223 W CB 1.315 30.801 29.460 0.043 0.000 1.325 223 W HN 0.526 nan 8.180 nan 0.000 0.496 224 E N 3.688 123.833 120.200 -0.092 0.000 2.340 224 E HA 0.732 5.082 4.350 -0.000 0.000 0.273 224 E C -1.359 175.004 176.600 -0.394 0.000 0.891 224 E CA -1.098 55.256 56.400 -0.076 0.000 0.757 224 E CB 2.175 31.901 29.700 0.042 0.000 1.231 224 E HN 0.208 nan 8.360 nan 0.000 0.439 225 S N 0.849 116.482 115.700 -0.110 0.000 2.543 225 S HA 0.319 4.789 4.470 -0.000 0.000 0.274 225 S C -1.432 173.380 174.600 0.352 0.000 1.149 225 S CA -0.390 57.852 58.200 0.071 0.000 0.866 225 S CB 1.077 64.339 63.200 0.103 0.000 1.111 225 S HN 0.702 nan 8.310 nan 0.000 0.457 226 D N 1.671 122.228 120.400 0.261 0.000 2.440 226 D HA 0.180 4.820 4.640 -0.000 0.000 0.216 226 D C 0.912 177.233 176.300 0.036 0.000 1.150 226 D CA 0.763 54.901 54.000 0.229 0.000 0.832 226 D CB -0.031 40.840 40.800 0.119 0.000 0.992 226 D HN 1.201 nan 8.370 nan 0.000 0.502 227 S N -0.626 115.063 115.700 -0.018 0.000 2.596 227 S HA -0.248 4.222 4.470 -0.000 0.000 0.260 227 S C 0.646 175.217 174.600 -0.048 0.000 1.282 227 S CA 0.775 58.745 58.200 -0.384 0.000 1.357 227 S CB -2.451 60.132 63.200 -1.029 0.000 1.674 227 S HN 0.364 nan 8.310 nan 0.000 0.641 228 N N 2.625 121.377 118.700 0.088 0.000 2.280 228 N HA 0.257 4.997 4.740 -0.000 0.000 0.192 228 N C 0.331 175.952 175.510 0.185 0.000 1.109 228 N CA 1.024 54.136 53.050 0.104 0.000 0.855 228 N CB 0.426 38.934 38.487 0.036 0.000 0.974 228 N HN 1.040 nan 8.380 nan 0.000 0.482 229 E N -0.520 119.843 120.200 0.272 0.000 2.383 229 E HA 0.247 4.597 4.350 -0.000 0.000 0.274 229 E C -1.612 175.014 176.600 0.042 0.000 1.205 229 E CA -0.968 55.487 56.400 0.091 0.000 0.912 229 E CB 0.635 30.314 29.700 -0.034 0.000 1.345 229 E HN -0.085 nan 8.360 nan 0.000 0.413 230 F N -0.284 119.464 119.950 -0.336 0.000 2.654 230 F HA 0.830 5.357 4.527 -0.000 0.000 0.308 230 F C -1.387 174.228 175.800 -0.308 0.000 1.108 230 F CA -0.287 57.389 58.000 -0.541 0.000 0.957 230 F CB 2.037 40.413 39.000 -1.040 0.000 1.309 230 F HN 0.724 nan 8.300 nan 0.000 0.446 231 S N 1.407 117.032 115.700 -0.126 0.000 2.548 231 S HA 0.890 5.360 4.470 -0.000 0.000 0.286 231 S C -1.721 172.952 174.600 0.121 0.000 1.098 231 S CA -0.787 57.428 58.200 0.025 0.000 0.930 231 S CB 1.698 64.888 63.200 -0.016 0.000 1.070 231 S HN 0.847 nan 8.310 nan 0.000 0.480 232 V N 3.291 123.367 119.914 0.271 0.000 2.531 232 V HA 0.666 4.786 4.120 -0.000 0.000 0.301 232 V C -0.233 176.021 176.094 0.267 0.000 1.034 232 V CA -0.656 61.821 62.300 0.295 0.000 0.865 232 V CB 1.052 33.065 31.823 0.316 0.000 0.995 232 V HN 1.017 nan 8.190 nan 0.000 0.424 233 I N 1.577 122.284 120.570 0.229 0.000 2.969 233 I HA 0.989 5.159 4.170 -0.000 0.000 0.307 233 I C 0.119 176.272 176.117 0.060 0.000 1.149 233 I CA -1.091 60.298 61.300 0.148 0.000 1.008 233 I CB 2.227 40.266 38.000 0.064 0.000 1.232 233 I HN 0.601 nan 8.210 nan 0.000 0.435 234 A N 2.255 125.005 122.820 -0.117 0.000 2.445 234 A HA 0.167 4.487 4.320 -0.000 0.000 0.242 234 A C -0.228 177.207 177.584 -0.248 0.000 1.075 234 A CA -0.020 51.710 52.037 -0.512 0.000 0.777 234 A CB 0.107 18.907 19.000 -0.334 0.000 1.013 234 A HN 0.810 nan 8.150 nan 0.000 0.493 235 D N 2.231 122.481 120.400 -0.250 0.000 2.325 235 D HA 0.219 4.859 4.640 -0.000 0.000 0.251 235 D C -1.255 174.996 176.300 -0.081 0.000 1.196 235 D CA -1.621 52.319 54.000 -0.099 0.000 0.866 235 D CB 1.162 41.928 40.800 -0.057 0.000 1.101 235 D HN 0.269 nan 8.370 nan 0.000 0.476 236 P HA -0.066 nan 4.420 nan 0.000 0.226 236 P C 0.807 178.089 177.300 -0.030 0.000 1.153 236 P CA 0.489 63.566 63.100 -0.038 0.000 0.777 236 P CB 0.427 32.112 31.700 -0.025 0.000 0.794 237 R N -0.447 120.037 120.500 -0.027 0.000 2.299 237 R HA 0.238 4.578 4.340 -0.000 0.000 0.197 237 R C 1.399 177.685 176.300 -0.023 0.000 0.971 237 R CA 0.530 56.617 56.100 -0.022 0.000 1.030 237 R CB -0.395 29.893 30.300 -0.019 0.000 0.932 237 R HN 0.222 nan 8.270 nan 0.000 0.477 238 G N 1.636 110.418 108.800 -0.030 0.000 2.642 238 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.231 238 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.231 238 G C -0.764 174.125 174.900 -0.019 0.000 1.338 238 G CA -0.259 44.826 45.100 -0.025 0.000 0.883 238 G HN 0.382 nan 8.290 nan 0.000 0.570 239 N N 0.888 119.582 118.700 -0.011 0.000 2.415 239 N HA 0.417 5.157 4.740 -0.000 0.000 0.250 239 N C 1.491 176.994 175.510 -0.012 0.000 1.127 239 N CA 0.947 53.993 53.050 -0.006 0.000 0.945 239 N CB 0.650 39.137 38.487 -0.000 0.000 1.196 239 N HN 0.994 nan 8.380 nan 0.000 0.499 240 T N 0.260 114.805 114.554 -0.016 0.000 2.990 240 T HA 0.131 4.481 4.350 -0.000 0.000 0.249 240 T C 1.604 176.288 174.700 -0.027 0.000 1.039 240 T CA 0.072 62.158 62.100 -0.023 0.000 1.036 240 T CB -0.125 68.726 68.868 -0.029 0.000 0.994 240 T HN 0.325 nan 8.240 nan 0.000 0.489 241 L N 0.672 121.882 121.223 -0.023 0.000 2.270 241 L HA 0.353 4.693 4.340 -0.000 0.000 0.210 241 L C 2.525 179.374 176.870 -0.035 0.000 1.104 241 L CA 0.877 55.699 54.840 -0.030 0.000 0.804 241 L CB -0.695 41.349 42.059 -0.024 0.000 0.937 241 L HN 0.610 nan 8.230 nan 0.000 0.450 242 G N 0.415 109.199 108.800 -0.027 0.000 3.329 242 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 242 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 242 G C 0.550 175.426 174.900 -0.039 0.000 1.358 242 G CA 0.384 45.465 45.100 -0.032 0.000 0.856 242 G HN 0.345 nan 8.290 nan 0.000 0.551 243 R N -0.130 120.340 120.500 -0.051 0.000 2.736 243 R HA 0.544 4.884 4.340 -0.000 0.000 0.250 243 R C -0.073 176.182 176.300 -0.075 0.000 1.098 243 R CA 0.686 56.745 56.100 -0.069 0.000 0.978 243 R CB 0.680 30.922 30.300 -0.096 0.000 1.263 243 R HN 2.269 nan 8.270 nan 0.000 0.460 244 G N 0.940 109.697 108.800 -0.071 0.000 2.315 244 G HA2 0.067 4.027 3.960 -0.000 0.000 0.296 244 G HA3 0.067 4.027 3.960 -0.000 0.000 0.296 244 G C -1.544 173.326 174.900 -0.050 0.000 1.289 244 G CA -0.433 44.621 45.100 -0.075 0.000 0.996 244 G HN 0.565 nan 8.290 nan 0.000 0.487 245 T N 0.230 114.753 114.554 -0.053 0.000 2.933 245 T HA 0.697 5.047 4.350 -0.000 0.000 0.305 245 T C -0.760 173.933 174.700 -0.011 0.000 1.092 245 T CA -0.243 61.837 62.100 -0.033 0.000 1.008 245 T CB 2.002 70.835 68.868 -0.059 0.000 1.102 245 T HN 0.716 nan 8.240 nan 0.000 0.469 246 T N 3.640 118.206 114.554 0.021 0.000 2.786 246 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 246 T C -0.306 174.455 174.700 0.103 0.000 0.992 246 T CA -0.625 61.511 62.100 0.060 0.000 0.954 246 T CB 0.364 69.264 68.868 0.053 0.000 0.934 246 T HN 0.342 nan 8.240 nan 0.000 0.440 247 I N 3.910 124.553 120.570 0.123 0.000 2.312 247 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 247 I C 0.513 176.731 176.117 0.168 0.000 1.008 247 I CA -0.429 60.957 61.300 0.143 0.000 1.226 247 I CB 0.942 39.017 38.000 0.125 0.000 1.371 247 I HN 0.519 nan 8.210 nan 0.000 0.468 248 T N 7.666 122.323 114.554 0.173 0.000 2.779 248 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 248 T C 0.043 174.764 174.700 0.034 0.000 0.987 248 T CA -0.458 61.723 62.100 0.136 0.000 0.966 248 T CB 1.416 70.422 68.868 0.230 0.000 0.933 248 T HN 0.261 nan 8.240 nan 0.000 0.442 249 L N 3.180 124.372 121.223 -0.052 0.000 2.313 249 L HA 0.559 4.899 4.340 -0.000 0.000 0.283 249 L C -0.312 176.512 176.870 -0.077 0.000 1.013 249 L CA -1.207 53.582 54.840 -0.085 0.000 0.816 249 L CB 1.754 43.729 42.059 -0.140 0.000 1.236 249 L HN 0.333 nan 8.230 nan 0.000 0.419 250 V N 5.084 124.973 119.914 -0.041 0.000 2.322 250 V HA 0.212 4.332 4.120 -0.000 0.000 0.258 250 V C 0.581 176.660 176.094 -0.024 0.000 1.074 250 V CA -0.384 61.907 62.300 -0.015 0.000 0.909 250 V CB 0.667 32.504 31.823 0.024 0.000 1.090 250 V HN 0.529 nan 8.190 nan 0.000 0.486 251 L N 4.624 125.829 121.223 -0.031 0.000 2.483 251 L HA 0.191 4.531 4.340 -0.000 0.000 0.276 251 L C 0.948 177.820 176.870 0.004 0.000 1.213 251 L CA 0.110 54.934 54.840 -0.026 0.000 0.843 251 L CB 0.187 42.253 42.059 0.012 0.000 1.107 251 L HN 0.540 nan 8.230 nan 0.000 0.487 252 K N 1.488 121.892 120.400 0.007 0.000 2.149 252 K HA -0.005 4.315 4.320 -0.000 0.000 0.245 252 K C 1.139 177.761 176.600 0.036 0.000 1.024 252 K CA -0.205 56.098 56.287 0.026 0.000 0.899 252 K CB 0.539 33.058 32.500 0.031 0.000 1.038 252 K HN 0.666 nan 8.250 nan 0.000 0.496 253 E N 1.173 121.394 120.200 0.035 0.000 2.274 253 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 253 E C 0.833 177.456 176.600 0.039 0.000 0.996 253 E CA 1.028 57.448 56.400 0.034 0.000 0.840 253 E CB 0.095 29.812 29.700 0.028 0.000 0.772 253 E HN 0.544 nan 8.360 nan 0.000 0.491 254 E N 0.963 121.191 120.200 0.047 0.000 2.478 254 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 254 E C 1.158 177.804 176.600 0.077 0.000 1.045 254 E CA 0.660 57.093 56.400 0.054 0.000 0.868 254 E CB 0.415 30.149 29.700 0.058 0.000 0.885 254 E HN 0.317 nan 8.360 nan 0.000 0.505 255 A N 1.116 123.996 122.820 0.099 0.000 2.507 255 A HA 0.262 4.582 4.320 -0.000 0.000 0.270 255 A C 1.657 179.341 177.584 0.166 0.000 1.318 255 A CA -0.186 51.969 52.037 0.197 0.000 0.924 255 A CB -0.159 18.951 19.000 0.184 0.000 1.061 255 A HN 0.106 nan 8.150 nan 0.000 0.516 256 S N 0.778 116.519 115.700 0.069 0.000 2.419 256 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 256 S C 1.269 175.873 174.600 0.008 0.000 1.019 256 S CA 1.570 59.797 58.200 0.044 0.000 0.982 256 S CB -0.236 62.979 63.200 0.025 0.000 0.789 256 S HN 0.652 nan 8.310 nan 0.000 0.490 257 D N 0.640 120.983 120.400 -0.094 0.000 2.218 257 D HA -0.083 4.557 4.640 -0.000 0.000 0.204 257 D C 0.879 177.048 176.300 -0.218 0.000 0.976 257 D CA 0.938 54.812 54.000 -0.210 0.000 0.853 257 D CB -0.331 40.248 40.800 -0.368 0.000 0.939 257 D HN 0.568 nan 8.370 nan 0.000 0.481 258 Y N -0.074 120.287 120.300 0.101 0.000 2.519 258 Y HA 0.137 4.687 4.550 -0.000 0.000 0.311 258 Y C 1.740 177.713 175.900 0.122 0.000 1.207 258 Y CA 0.016 58.204 58.100 0.146 0.000 1.289 258 Y CB -0.080 38.509 38.460 0.215 0.000 1.059 258 Y HN -0.030 nan 8.280 nan 0.000 0.507 259 L N -0.714 120.608 121.223 0.165 0.000 2.590 259 L HA 0.118 4.458 4.340 -0.000 0.000 0.227 259 L C 0.359 177.304 176.870 0.124 0.000 1.099 259 L CA 0.088 55.010 54.840 0.137 0.000 0.872 259 L CB 0.225 42.342 42.059 0.096 0.000 1.088 259 L HN 0.001 nan 8.230 nan 0.000 0.479 260 E N 1.151 121.408 120.200 0.094 0.000 2.229 260 E HA 0.119 4.469 4.350 -0.000 0.000 0.283 260 E C 0.945 177.604 176.600 0.097 0.000 1.030 260 E CA -0.133 56.314 56.400 0.079 0.000 0.836 260 E CB 2.116 31.833 29.700 0.028 0.000 1.068 260 E HN 0.167 nan 8.360 nan 0.000 0.401 261 L N 2.155 123.445 121.223 0.111 0.000 1.990 261 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 261 L C 1.459 178.366 176.870 0.063 0.000 1.072 261 L CA 1.506 56.411 54.840 0.109 0.000 0.755 261 L CB -0.147 41.968 42.059 0.095 0.000 0.889 261 L HN 0.445 nan 8.230 nan 0.000 0.432 262 D N -0.848 119.570 120.400 0.030 0.000 2.116 262 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 262 D C 2.134 178.438 176.300 0.008 0.000 0.998 262 D CA 1.791 55.795 54.000 0.006 0.000 0.836 262 D CB -0.222 40.574 40.800 -0.008 0.000 0.951 262 D HN 0.237 nan 8.370 nan 0.000 0.449 263 T N 0.668 115.228 114.554 0.011 0.000 2.708 263 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 263 T C 1.893 176.623 174.700 0.051 0.000 1.037 263 T CA 0.535 62.638 62.100 0.005 0.000 1.146 263 T CB -0.083 68.762 68.868 -0.038 0.000 0.865 263 T HN 0.075 nan 8.240 nan 0.000 0.435 264 I N 1.407 122.037 120.570 0.100 0.000 2.226 264 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 264 I C 2.283 178.445 176.117 0.076 0.000 1.100 264 I CA 1.478 62.860 61.300 0.136 0.000 1.374 264 I CB -0.919 37.192 38.000 0.185 0.000 1.057 264 I HN 0.314 nan 8.210 nan 0.000 0.413 265 K N 0.728 121.162 120.400 0.058 0.000 2.026 265 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 265 K C 1.847 178.432 176.600 -0.025 0.000 1.048 265 K CA 1.719 58.023 56.287 0.028 0.000 0.929 265 K CB -0.268 32.245 32.500 0.020 0.000 0.713 265 K HN 0.286 nan 8.250 nan 0.000 0.439 266 N N 0.948 119.624 118.700 -0.039 0.000 2.166 266 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 266 N C 1.719 177.135 175.510 -0.157 0.000 1.019 266 N CA 0.941 53.942 53.050 -0.082 0.000 0.856 266 N CB -0.115 38.332 38.487 -0.066 0.000 0.993 266 N HN 0.079 nan 8.380 nan 0.000 0.426 267 L N -0.418 120.709 121.223 -0.160 0.000 2.072 267 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 267 L C 1.936 178.566 176.870 -0.400 0.000 1.079 267 L CA 0.589 55.216 54.840 -0.355 0.000 0.752 267 L CB -0.275 41.682 42.059 -0.170 0.000 0.906 267 L HN 0.050 nan 8.230 nan 0.000 0.436 268 V N 0.114 119.947 119.914 -0.135 0.000 2.358 268 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 268 V C 2.528 178.578 176.094 -0.073 0.000 1.047 268 V CA 1.841 64.117 62.300 -0.040 0.000 1.035 268 V CB -0.493 31.348 31.823 0.030 0.000 0.658 268 V HN 0.422 nan 8.190 nan 0.000 0.452 269 K N 0.641 120.980 120.400 -0.102 0.000 2.020 269 K HA -0.289 4.031 4.320 -0.000 0.000 0.212 269 K C 2.292 178.806 176.600 -0.144 0.000 1.050 269 K CA 2.257 58.478 56.287 -0.110 0.000 0.929 269 K CB -0.252 32.187 32.500 -0.102 0.000 0.714 269 K HN 0.392 nan 8.250 nan 0.000 0.443 270 K N -0.362 119.913 120.400 -0.209 0.000 2.057 270 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 270 K C 1.758 178.321 176.600 -0.061 0.000 1.049 270 K CA 1.704 57.866 56.287 -0.209 0.000 0.931 270 K CB -0.167 32.129 32.500 -0.340 0.000 0.714 270 K HN 0.376 nan 8.250 nan 0.000 0.440 271 Y N -0.358 119.906 120.300 -0.060 0.000 2.544 271 Y HA 0.026 4.576 4.550 -0.000 0.000 0.286 271 Y C 1.862 177.732 175.900 -0.051 0.000 1.141 271 Y CA -0.164 57.907 58.100 -0.048 0.000 1.299 271 Y CB 0.629 39.053 38.460 -0.060 0.000 1.030 271 Y HN 0.097 nan 8.280 nan 0.000 0.543 272 S N -0.567 115.167 115.700 0.057 0.000 2.511 272 S HA -0.096 4.374 4.470 -0.000 0.000 0.214 272 S C 1.715 176.256 174.600 -0.098 0.000 0.997 272 S CA -0.129 58.070 58.200 -0.002 0.000 0.908 272 S CB 0.118 63.304 63.200 -0.023 0.000 0.803 272 S HN 0.437 nan 8.310 nan 0.000 0.504 273 Q N 0.760 120.430 119.800 -0.216 0.000 2.197 273 Q HA -0.171 4.169 4.340 -0.000 0.000 0.211 273 Q C 0.067 175.718 176.000 -0.582 0.000 0.993 273 Q CA 1.733 57.246 55.803 -0.483 0.000 0.883 273 Q CB -0.135 28.144 28.738 -0.765 0.000 0.916 273 Q HN 0.530 nan 8.270 nan 0.000 0.418 274 F N 0.136 120.086 119.950 -0.000 0.000 2.750 274 F HA 0.338 4.865 4.527 -0.000 0.000 0.297 274 F C -0.367 175.418 175.800 -0.026 0.000 1.138 274 F CA -0.582 57.408 58.000 -0.017 0.000 1.346 274 F CB 0.605 39.599 39.000 -0.009 0.000 0.965 274 F HN -0.048 nan 8.300 nan 0.000 0.514 275 I N 0.912 121.523 120.570 0.068 0.000 2.359 275 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 275 I C 0.736 176.823 176.117 -0.050 0.000 0.987 275 I CA -0.218 61.112 61.300 0.050 0.000 1.225 275 I CB 1.146 39.194 38.000 0.080 0.000 1.366 275 I HN 0.111 nan 8.210 nan 0.000 0.466 276 N N 4.906 123.486 118.700 -0.200 0.000 2.449 276 N HA 0.070 4.810 4.740 -0.000 0.000 0.191 276 N C -0.486 174.639 175.510 -0.643 0.000 1.161 276 N CA 0.447 53.238 53.050 -0.433 0.000 0.863 276 N CB 0.096 38.251 38.487 -0.555 0.000 0.980 276 N HN 0.341 nan 8.380 nan 0.000 0.458 277 F N 1.074 121.008 119.950 -0.028 0.000 2.522 277 F HA 0.430 4.957 4.527 -0.000 0.000 0.324 277 F C -1.939 173.818 175.800 -0.071 0.000 1.077 277 F CA -2.789 55.190 58.000 -0.035 0.000 0.944 277 F CB 1.405 40.389 39.000 -0.027 0.000 1.175 277 F HN -0.202 nan 8.300 nan 0.000 0.468 278 P HA 0.187 nan 4.420 nan 0.000 0.271 278 P C -0.667 176.505 177.300 -0.213 0.000 1.226 278 P CA 0.355 63.381 63.100 -0.124 0.000 0.765 278 P CB 0.879 32.536 31.700 -0.071 0.000 0.835 279 I N 4.644 125.004 120.570 -0.349 0.000 2.378 279 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 279 I C -0.142 175.754 176.117 -0.367 0.000 0.992 279 I CA -0.821 60.345 61.300 -0.223 0.000 1.154 279 I CB 1.046 39.005 38.000 -0.069 0.000 1.315 279 I HN 0.323 nan 8.210 nan 0.000 0.448 280 Y N 4.471 124.802 120.300 0.051 0.000 2.524 280 Y HA 0.610 5.160 4.550 -0.000 0.000 0.344 280 Y C -0.105 175.998 175.900 0.340 0.000 1.012 280 Y CA -1.055 57.152 58.100 0.177 0.000 1.068 280 Y CB 2.156 40.717 38.460 0.168 0.000 1.249 280 Y HN 0.133 nan 8.280 nan 0.000 0.468 281 V N 1.623 121.899 119.914 0.604 0.000 2.483 281 V HA 0.093 4.213 4.120 -0.000 0.000 0.297 281 V C -0.820 175.646 176.094 0.619 0.000 1.027 281 V CA -1.179 61.457 62.300 0.559 0.000 0.855 281 V CB 1.643 33.656 31.823 0.317 0.000 0.995 281 V HN 0.857 nan 8.190 nan 0.000 0.424 282 W N 5.418 126.943 121.300 0.375 0.000 2.774 282 W HA 0.194 4.854 4.660 -0.000 0.000 0.353 282 W C -0.303 176.329 176.519 0.189 0.000 1.373 282 W CA 0.398 57.716 57.345 -0.045 0.000 1.432 282 W CB 0.649 29.918 29.460 -0.318 0.000 1.545 282 W HN 0.578 nan 8.180 nan 0.000 0.531 283 S N 3.333 118.925 115.700 -0.179 0.000 2.621 283 S HA 0.415 4.885 4.470 -0.000 0.000 0.302 283 S C -0.118 174.038 174.600 -0.740 0.000 1.093 283 S CA -0.792 57.246 58.200 -0.269 0.000 1.017 283 S CB 1.873 64.977 63.200 -0.160 0.000 1.077 283 S HN 0.459 nan 8.310 nan 0.000 0.517 284 S N 0.180 115.234 115.700 -1.077 0.000 2.617 284 S HA 0.893 5.363 4.470 -0.000 0.000 0.283 284 S C -0.306 173.840 174.600 -0.757 0.000 1.189 284 S CA -0.726 56.563 58.200 -1.518 0.000 1.036 284 S CB 1.025 63.088 63.200 -1.896 0.000 1.014 284 S HN 1.039 nan 8.310 nan 0.000 0.522 285 K N 0.217 120.241 120.400 -0.627 0.000 2.536 285 K HA 0.805 5.125 4.320 -0.000 0.000 0.269 285 K C -0.159 176.272 176.600 -0.283 0.000 0.965 285 K CA -0.480 55.591 56.287 -0.361 0.000 0.860 285 K CB 1.114 33.446 32.500 -0.280 0.000 1.423 285 K HN 1.246 nan 8.250 nan 0.000 0.438 329 T N 1.819 116.356 114.554 -0.027 0.000 2.729 329 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 329 T C -0.309 174.362 174.700 -0.049 0.000 0.928 329 T CA -0.287 61.774 62.100 -0.065 0.000 1.045 329 T CB 0.290 69.156 68.868 -0.004 0.000 0.902 329 T HN 0.621 nan 8.240 nan 0.000 0.500 330 V N 3.509 123.318 119.914 -0.174 0.000 2.823 330 V HA 0.585 4.705 4.120 -0.000 0.000 0.312 330 V C -1.005 174.869 176.094 -0.366 0.000 1.072 330 V CA -1.211 61.014 62.300 -0.124 0.000 0.937 330 V CB 2.065 33.826 31.823 -0.103 0.000 1.013 330 V HN 0.848 nan 8.190 nan 0.000 0.430 331 W N 1.509 122.622 121.300 -0.312 0.000 2.627 331 W HA 0.760 5.420 4.660 -0.000 0.000 0.339 331 W C -0.212 175.668 176.519 -1.065 0.000 1.058 331 W CA -0.036 56.887 57.345 -0.703 0.000 1.223 331 W CB 1.616 30.697 29.460 -0.632 0.000 1.389 331 W HN 0.687 nan 8.180 nan 0.000 0.541 332 D N -0.177 119.414 120.400 -1.349 0.000 2.764 332 D HA 0.236 4.876 4.640 -0.000 0.000 0.293 332 D C -1.908 173.919 176.300 -0.789 0.000 1.287 332 D CA -0.910 52.411 54.000 -1.132 0.000 0.768 332 D CB 0.652 41.222 40.800 -0.383 0.000 1.288 332 D HN 0.266 nan 8.370 nan 0.000 0.426 333 W N 1.348 122.625 121.300 -0.039 0.000 2.266 333 W HA 0.362 5.022 4.660 -0.000 0.000 0.317 333 W C 0.539 177.148 176.519 0.150 0.000 1.310 333 W CA -0.267 57.175 57.345 0.162 0.000 1.207 333 W CB 0.630 30.121 29.460 0.053 0.000 1.199 333 W HN 0.164 nan 8.180 nan 0.000 0.544 334 E N 3.438 123.923 120.200 0.475 0.000 2.145 334 E HA 0.216 4.566 4.350 -0.000 0.000 0.270 334 E C -1.170 175.645 176.600 0.358 0.000 0.906 334 E CA -1.207 55.377 56.400 0.307 0.000 0.761 334 E CB 1.128 30.905 29.700 0.128 0.000 1.116 334 E HN 0.373 nan 8.360 nan 0.000 0.408 335 L N 5.394 126.778 121.223 0.269 0.000 2.477 335 L HA 0.030 4.370 4.340 -0.000 0.000 0.272 335 L C 0.487 177.314 176.870 -0.073 0.000 1.157 335 L CA 0.555 55.367 54.840 -0.047 0.000 0.889 335 L CB 0.551 42.595 42.059 -0.026 0.000 1.158 335 L HN 0.790 nan 8.230 nan 0.000 0.473 336 M N 3.387 122.900 119.600 -0.145 0.000 2.465 336 M HA 0.199 4.679 4.480 -0.000 0.000 0.249 336 M C -0.061 176.169 176.300 -0.116 0.000 1.130 336 M CA 0.259 55.506 55.300 -0.088 0.000 1.067 336 M CB -1.117 31.454 32.600 -0.049 0.000 1.394 336 M HN 0.825 nan 8.290 nan 0.000 0.483 337 N N 0.000 118.606 118.700 -0.156 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.965 53.050 -0.141 0.000 0.885 337 N CB 0.000 38.404 38.487 -0.138 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667