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 2v9n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAFNL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.482 32.600 -0.196 0.000 1.302 2 Q N 2.892 122.687 119.800 -0.009 0.000 2.432 2 Q HA 0.232 4.572 4.340 0.000 0.000 0.264 2 Q C -0.280 175.785 176.000 0.107 0.000 1.035 2 Q CA -0.243 55.585 55.803 0.042 0.000 0.908 2 Q CB 0.418 29.189 28.738 0.054 0.000 1.280 2 Q HN 0.722 nan 8.270 nan 0.000 0.455 3 N N 1.735 120.463 118.700 0.047 0.000 2.374 3 N HA -0.095 4.645 4.740 0.000 0.000 0.241 3 N C 0.653 176.115 175.510 -0.079 0.000 1.262 3 N CA 0.176 53.238 53.050 0.020 0.000 0.880 3 N CB 0.573 39.055 38.487 -0.007 0.000 1.105 3 N HN 0.873 nan 8.380 nan 0.000 0.438 4 I N 2.071 122.493 120.570 -0.246 0.000 2.454 4 I HA -0.286 3.884 4.170 0.000 0.000 0.254 4 I C 2.045 177.664 176.117 -0.829 0.000 1.156 4 I CA 1.420 62.206 61.300 -0.857 0.000 1.433 4 I CB -0.162 37.285 38.000 -0.922 0.000 1.082 4 I HN 0.748 nan 8.210 nan 0.000 0.432 5 T N -1.785 112.496 114.554 -0.456 0.000 2.929 5 T HA -0.178 4.172 4.350 0.000 0.000 0.271 5 T C 1.586 176.107 174.700 -0.298 0.000 1.085 5 T CA 0.861 62.779 62.100 -0.304 0.000 1.125 5 T CB -0.238 68.597 68.868 -0.054 0.000 0.874 5 T HN 0.353 nan 8.240 nan 0.000 0.494 6 Q N 1.859 121.490 119.800 -0.283 0.000 2.360 6 Q HA 0.231 4.571 4.340 0.000 0.000 0.202 6 Q C 1.209 177.042 176.000 -0.278 0.000 0.915 6 Q CA 0.149 55.830 55.803 -0.204 0.000 0.943 6 Q CB 0.088 28.769 28.738 -0.094 0.000 1.064 6 Q HN 0.816 nan 8.270 nan 0.000 0.511 7 S N 0.428 115.780 115.700 -0.581 0.000 2.584 7 S HA 0.026 4.496 4.470 0.000 0.000 0.270 7 S C 1.230 175.453 174.600 -0.629 0.000 1.346 7 S CA -0.660 57.069 58.200 -0.784 0.000 1.018 7 S CB 0.382 62.451 63.200 -1.885 0.000 0.899 7 S HN 0.554 nan 8.310 nan 0.000 0.542 8 W N 2.156 123.214 121.300 -0.404 0.000 2.350 8 W HA -0.165 4.495 4.660 0.000 0.000 0.289 8 W C 1.316 177.740 176.519 -0.157 0.000 1.215 8 W CA 1.035 58.270 57.345 -0.183 0.000 1.236 8 W CB -1.212 28.238 29.460 -0.016 0.000 1.130 8 W HN 0.819 nan 8.180 nan 0.000 0.541 9 F N 0.521 119.911 119.950 -0.932 0.000 2.270 9 F HA 0.077 4.604 4.527 0.000 0.000 0.295 9 F C 2.244 177.785 175.800 -0.431 0.000 1.087 9 F CA 0.762 58.196 58.000 -0.943 0.000 1.365 9 F CB -1.620 36.519 39.000 -1.434 0.000 1.056 9 F HN -0.261 nan 8.300 nan 0.000 0.506 10 V N 0.722 120.258 119.914 -0.631 0.000 2.307 10 V HA -0.217 3.903 4.120 0.000 0.000 0.245 10 V C 2.622 178.599 176.094 -0.195 0.000 1.045 10 V CA 1.795 63.887 62.300 -0.346 0.000 1.024 10 V CB -0.731 30.791 31.823 -0.501 0.000 0.651 10 V HN 0.340 nan 8.190 nan 0.000 0.449 11 Q N 0.311 119.981 119.800 -0.217 0.000 2.124 11 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 11 Q C 2.411 178.395 176.000 -0.026 0.000 0.977 11 Q CA 1.878 57.623 55.803 -0.095 0.000 0.850 11 Q CB -0.867 27.825 28.738 -0.076 0.000 0.901 11 Q HN 0.684 nan 8.270 nan 0.000 0.429 12 G N 0.583 109.398 108.800 0.024 0.000 2.418 12 G HA2 -0.225 3.736 3.960 0.000 0.000 0.217 12 G HA3 -0.225 3.736 3.960 0.000 0.000 0.217 12 G C 1.450 176.379 174.900 0.048 0.000 1.158 12 G CA 0.672 45.826 45.100 0.090 0.000 0.771 12 G HN 0.177 nan 8.290 nan 0.000 0.545 13 M N 0.284 119.898 119.600 0.024 0.000 2.159 13 M HA 0.075 4.555 4.480 0.000 0.000 0.263 13 M C 2.638 178.913 176.300 -0.042 0.000 1.063 13 M CA 0.909 56.210 55.300 0.002 0.000 1.110 13 M CB -0.864 31.741 32.600 0.009 0.000 1.374 13 M HN 0.244 nan 8.290 nan 0.000 0.411 14 I N -0.175 120.374 120.570 -0.035 0.000 2.179 14 I HA -0.327 3.843 4.170 0.000 0.000 0.242 14 I C 2.615 178.711 176.117 -0.035 0.000 1.088 14 I CA 1.294 62.572 61.300 -0.037 0.000 1.357 14 I CB -0.492 37.494 38.000 -0.024 0.000 1.051 14 I HN 0.317 nan 8.210 nan 0.000 0.409 15 K N 1.173 121.553 120.400 -0.033 0.000 2.026 15 K HA -0.197 4.123 4.320 0.000 0.000 0.208 15 K C 2.225 178.775 176.600 -0.083 0.000 1.048 15 K CA 1.592 57.846 56.287 -0.054 0.000 0.929 15 K CB -0.115 32.349 32.500 -0.060 0.000 0.713 15 K HN 0.305 nan 8.250 nan 0.000 0.439 16 A N 0.721 123.508 122.820 -0.056 0.000 1.873 16 A HA -0.155 4.165 4.320 0.000 0.000 0.215 16 A C 2.207 179.852 177.584 0.102 0.000 1.186 16 A CA 2.335 54.369 52.037 -0.004 0.000 0.616 16 A CB -1.182 17.888 19.000 0.117 0.000 0.823 16 A HN 0.628 nan 8.150 nan 0.000 0.442 17 T N -3.085 111.437 114.554 -0.053 0.000 2.821 17 T HA -0.126 4.224 4.350 0.000 0.000 0.267 17 T C 1.801 176.585 174.700 0.139 0.000 1.046 17 T CA 2.056 64.039 62.100 -0.195 0.000 1.139 17 T CB -1.007 67.458 68.868 -0.672 0.000 0.871 17 T HN 0.321 nan 8.240 nan 0.000 0.454 18 T N 1.952 116.561 114.554 0.092 0.000 2.777 18 T HA -0.074 4.276 4.350 0.000 0.000 0.266 18 T C 1.713 176.532 174.700 0.199 0.000 1.040 18 T CA 1.404 63.610 62.100 0.176 0.000 1.141 18 T CB -0.566 68.357 68.868 0.091 0.000 0.868 18 T HN 0.392 nan 8.240 nan 0.000 0.444 19 D N 1.439 121.886 120.400 0.079 0.000 2.117 19 D HA -0.015 4.625 4.640 0.000 0.000 0.197 19 D C 2.339 178.707 176.300 0.115 0.000 0.987 19 D CA 1.231 55.236 54.000 0.008 0.000 0.829 19 D CB -0.458 40.178 40.800 -0.273 0.000 0.961 19 D HN 0.402 nan 8.370 nan 0.000 0.460 20 A N 1.004 124.033 122.820 0.349 0.000 1.898 20 A HA -0.161 4.159 4.320 0.000 0.000 0.216 20 A C 2.148 179.818 177.584 0.144 0.000 1.181 20 A CA 1.209 53.431 52.037 0.308 0.000 0.620 20 A CB -1.212 18.201 19.000 0.688 0.000 0.819 20 A HN 0.511 nan 8.150 nan 0.000 0.442 21 W N 0.862 122.257 121.300 0.157 0.000 2.318 21 W HA -0.216 4.444 4.660 0.000 0.000 0.313 21 W C 1.460 177.957 176.519 -0.036 0.000 1.221 21 W CA 1.839 59.231 57.345 0.079 0.000 1.266 21 W CB -0.425 29.113 29.460 0.131 0.000 1.150 21 W HN 0.297 nan 8.180 nan 0.000 0.496 22 L N 1.090 122.127 121.223 -0.309 0.000 2.191 22 L HA -0.205 4.136 4.340 0.000 0.000 0.212 22 L C 2.533 179.116 176.870 -0.478 0.000 1.103 22 L CA 1.035 55.609 54.840 -0.444 0.000 0.769 22 L CB -0.776 41.181 42.059 -0.170 0.000 0.908 22 L HN -0.175 nan 8.230 nan 0.000 0.438 23 K N 0.326 120.389 120.400 -0.563 0.000 2.365 23 K HA 0.022 4.342 4.320 0.000 0.000 0.199 23 K C 1.366 177.566 176.600 -0.667 0.000 1.045 23 K CA 0.899 56.697 56.287 -0.815 0.000 0.962 23 K CB -0.188 31.200 32.500 -1.854 0.000 0.759 23 K HN 0.405 nan 8.250 nan 0.000 0.469 24 G N 0.565 109.046 108.800 -0.531 0.000 2.137 24 G HA2 -0.164 3.796 3.960 0.000 0.000 0.237 24 G HA3 -0.164 3.796 3.960 0.000 0.000 0.237 24 G C 0.195 175.103 174.900 0.014 0.000 1.002 24 G CA 0.138 45.058 45.100 -0.300 0.000 0.702 24 G HN 0.226 nan 8.290 nan 0.000 0.515 25 W N 0.552 121.782 121.300 -0.117 0.000 3.278 25 W HA 0.401 5.061 4.660 0.000 0.000 0.308 25 W C 0.400 176.810 176.519 -0.182 0.000 1.253 25 W CA -0.111 57.169 57.345 -0.109 0.000 1.759 25 W CB 0.172 29.559 29.460 -0.122 0.000 1.093 25 W HN 0.307 nan 8.180 nan 0.000 0.648 26 D N 1.403 121.831 120.400 0.048 0.000 3.100 26 D HA -0.037 4.603 4.640 0.000 0.000 0.350 26 D C 0.250 176.584 176.300 0.057 0.000 1.310 26 D CA 0.063 53.981 54.000 -0.138 0.000 0.741 26 D CB 0.902 41.520 40.800 -0.303 0.000 1.248 26 D HN 0.046 nan 8.370 nan 0.000 0.527 27 E N 1.413 121.649 120.200 0.060 0.000 2.442 27 E HA -0.011 4.339 4.350 0.000 0.000 0.262 27 E C 0.835 177.342 176.600 -0.155 0.000 1.004 27 E CA 0.095 56.542 56.400 0.078 0.000 0.928 27 E CB 1.791 31.528 29.700 0.062 0.000 0.937 27 E HN 0.285 nan 8.360 nan 0.000 0.446 28 R N 2.030 122.285 120.500 -0.409 0.000 3.853 28 R HA -0.302 4.038 4.340 0.000 0.000 0.440 28 R C 0.813 176.553 176.300 -0.934 0.000 0.241 28 R CA 2.184 57.719 56.100 -0.941 0.000 1.395 28 R CB -1.494 28.597 30.300 -0.349 0.000 0.984 28 R HN 0.924 nan 8.270 nan 0.000 0.570 29 N N 1.096 119.583 118.700 -0.355 0.000 2.279 29 N HA 0.105 4.845 4.740 0.000 0.000 0.226 29 N C 0.122 175.538 175.510 -0.155 0.000 1.126 29 N CA 0.609 53.617 53.050 -0.069 0.000 0.846 29 N CB 0.543 39.119 38.487 0.149 0.000 1.050 29 N HN 0.570 nan 8.380 nan 0.000 0.502 30 G N -0.174 108.453 108.800 -0.288 0.000 2.380 30 G HA2 0.441 4.401 3.960 0.000 0.000 0.242 30 G HA3 0.441 4.401 3.960 0.000 0.000 0.242 30 G C 0.535 174.904 174.900 -0.886 0.000 1.298 30 G CA 0.401 45.172 45.100 -0.549 0.000 0.878 30 G HN 0.594 nan 8.290 nan 0.000 0.542 31 G N 1.457 109.768 108.800 -0.816 0.000 2.662 31 G HA2 0.303 4.263 3.960 0.000 0.000 0.686 31 G HA3 0.303 4.263 3.960 0.000 0.000 0.686 31 G C -0.719 174.102 174.900 -0.132 0.000 1.271 31 G CA -0.248 44.420 45.100 -0.721 0.000 0.816 31 G HN 1.897 nan 8.290 nan 0.000 0.608 32 N N -1.512 117.309 118.700 0.202 0.000 2.745 32 N HA 0.730 5.471 4.740 0.000 0.000 0.256 32 N C -1.472 174.242 175.510 0.339 0.000 1.268 32 N CA -0.924 52.328 53.050 0.337 0.000 0.887 32 N CB 2.072 40.653 38.487 0.155 0.000 1.575 32 N HN 1.338 nan 8.380 nan 0.000 0.496 33 L N 0.169 121.492 121.223 0.167 0.000 2.493 33 L HA 0.846 5.186 4.340 0.000 0.000 0.265 33 L C -1.373 175.566 176.870 0.115 0.000 0.954 33 L CA 0.045 55.016 54.840 0.217 0.000 0.844 33 L CB 2.135 44.282 42.059 0.147 0.000 1.302 33 L HN 0.963 nan 8.230 nan 0.000 0.405 34 T N 2.542 117.278 114.554 0.304 0.000 2.916 34 T HA 0.726 5.076 4.350 0.000 0.000 0.298 34 T C -1.342 173.667 174.700 0.515 0.000 1.031 34 T CA -0.619 61.707 62.100 0.377 0.000 0.993 34 T CB 1.571 70.715 68.868 0.460 0.000 1.045 34 T HN 0.706 nan 8.240 nan 0.000 0.454 35 L N 2.038 123.506 121.223 0.408 0.000 2.376 35 L HA 0.656 4.996 4.340 0.000 0.000 0.275 35 L C -0.118 176.841 176.870 0.149 0.000 0.987 35 L CA -0.885 54.142 54.840 0.311 0.000 0.828 35 L CB 1.859 44.037 42.059 0.198 0.000 1.249 35 L HN 0.896 nan 8.230 nan 0.000 0.409 36 R N 4.913 125.397 120.500 -0.026 0.000 2.267 36 R HA 0.599 4.939 4.340 0.000 0.000 0.319 36 R C -1.168 174.920 176.300 -0.354 0.000 1.067 36 R CA -0.277 55.448 56.100 -0.624 0.000 0.936 36 R CB 0.398 30.315 30.300 -0.638 0.000 1.006 36 R HN 0.822 nan 8.270 nan 0.000 0.452 37 L N 2.391 123.342 121.223 -0.453 0.000 2.335 37 L HA 0.455 4.795 4.340 0.000 0.000 0.268 37 L C -0.195 176.528 176.870 -0.245 0.000 1.016 37 L CA -1.156 53.508 54.840 -0.293 0.000 0.805 37 L CB 1.472 43.266 42.059 -0.441 0.000 1.311 37 L HN 0.590 nan 8.230 nan 0.000 0.456 38 D N -0.624 119.701 120.400 -0.126 0.000 2.268 38 D HA 0.118 4.758 4.640 0.000 0.000 0.249 38 D C 0.252 176.512 176.300 -0.065 0.000 1.008 38 D CA -0.431 53.520 54.000 -0.081 0.000 0.939 38 D CB 1.492 42.286 40.800 -0.010 0.000 1.170 38 D HN 0.388 nan 8.370 nan 0.000 0.468 39 D N 0.896 121.275 120.400 -0.035 0.000 2.158 39 D HA -0.173 4.467 4.640 0.000 0.000 0.197 39 D C 1.713 178.041 176.300 0.047 0.000 0.995 39 D CA 1.305 55.311 54.000 0.009 0.000 0.846 39 D CB -0.049 40.762 40.800 0.020 0.000 0.941 39 D HN 0.462 nan 8.370 nan 0.000 0.456 40 A N 0.879 123.727 122.820 0.047 0.000 2.019 40 A HA -0.171 4.149 4.320 0.000 0.000 0.219 40 A C 1.738 179.403 177.584 0.135 0.000 1.164 40 A CA 1.433 53.517 52.037 0.078 0.000 0.644 40 A CB -0.186 18.854 19.000 0.067 0.000 0.805 40 A HN 0.071 nan 8.150 nan 0.000 0.449 41 D N 0.269 120.747 120.400 0.130 0.000 2.117 41 D HA -0.127 4.513 4.640 0.000 0.000 0.198 41 D C 1.909 178.365 176.300 0.260 0.000 0.982 41 D CA 1.837 55.962 54.000 0.209 0.000 0.828 41 D CB -0.307 40.487 40.800 -0.010 0.000 0.967 41 D HN 0.757 nan 8.370 nan 0.000 0.464 42 I N -2.137 118.513 120.570 0.134 0.000 3.462 42 I HA 0.247 4.417 4.170 0.000 0.000 0.290 42 I C 2.241 178.604 176.117 0.410 0.000 1.236 42 I CA 0.192 61.687 61.300 0.326 0.000 1.418 42 I CB -0.074 38.040 38.000 0.190 0.000 1.102 42 I HN -0.212 nan 8.210 nan 0.000 0.441 43 A N 2.670 125.638 122.820 0.247 0.000 1.917 43 A HA -0.090 4.230 4.320 0.000 0.000 0.219 43 A C 0.206 177.850 177.584 0.101 0.000 1.182 43 A CA 2.025 54.159 52.037 0.161 0.000 0.633 43 A CB -2.100 16.953 19.000 0.088 0.000 0.819 43 A HN 0.434 nan 8.150 nan 0.000 0.448 44 P HA -0.086 nan 4.420 nan 0.000 0.225 44 P C 0.140 177.204 177.300 -0.392 0.000 1.148 44 P CA 0.913 63.891 63.100 -0.203 0.000 0.779 44 P CB -0.159 31.317 31.700 -0.373 0.000 0.780 45 Y N -2.266 117.984 120.300 -0.083 0.000 2.571 45 Y HA 0.082 4.632 4.550 0.000 0.000 0.275 45 Y C 2.134 177.685 175.900 -0.581 0.000 1.179 45 Y CA -0.306 57.664 58.100 -0.217 0.000 1.242 45 Y CB -1.120 37.303 38.460 -0.062 0.000 1.126 45 Y HN 0.209 nan 8.280 nan 0.000 0.524 46 H N -1.693 116.981 119.070 -0.661 0.000 2.457 46 H HA -0.170 4.386 4.556 0.000 0.000 0.297 46 H C 1.521 176.400 175.328 -0.748 0.000 1.092 46 H CA 1.870 57.120 56.048 -1.330 0.000 1.309 46 H CB -0.148 29.209 29.762 -0.674 0.000 1.382 46 H HN 0.224 nan 8.280 nan 0.000 0.535 47 D N 0.100 119.929 120.400 -0.953 0.000 2.263 47 D HA -0.134 4.506 4.640 0.000 0.000 0.208 47 D C 1.188 177.379 176.300 -0.181 0.000 0.971 47 D CA 0.930 54.638 54.000 -0.487 0.000 0.867 47 D CB -0.232 40.306 40.800 -0.436 0.000 0.929 47 D HN 0.429 nan 8.370 nan 0.000 0.492 48 N N -0.371 118.251 118.700 -0.129 0.000 2.398 48 N HA -0.033 4.707 4.740 0.000 0.000 0.188 48 N C -0.242 175.476 175.510 0.345 0.000 1.122 48 N CA 0.116 53.231 53.050 0.108 0.000 0.866 48 N CB 0.005 38.567 38.487 0.124 0.000 0.970 48 N HN 0.135 nan 8.380 nan 0.000 0.462 49 F N 1.409 121.444 119.950 0.141 0.000 2.496 49 F HA 0.111 4.638 4.527 0.000 0.000 0.344 49 F C 1.394 177.260 175.800 0.109 0.000 1.155 49 F CA -1.258 56.844 58.000 0.169 0.000 1.302 49 F CB -0.464 38.656 39.000 0.200 0.000 1.159 49 F HN -0.011 nan 8.300 nan 0.000 0.595 50 H N 0.559 119.841 119.070 0.354 0.000 3.064 50 H HA -0.051 4.505 4.556 0.000 0.000 0.329 50 H C 1.202 176.645 175.328 0.193 0.000 1.020 50 H CA 0.510 56.681 56.048 0.205 0.000 1.402 50 H CB 0.542 30.384 29.762 0.133 0.000 1.379 50 H HN 0.565 nan 8.280 nan 0.000 0.594 51 Q N 2.426 122.386 119.800 0.266 0.000 2.124 51 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 51 Q C 0.390 176.487 176.000 0.161 0.000 0.977 51 Q CA 1.605 57.517 55.803 0.182 0.000 0.850 51 Q CB 0.328 29.145 28.738 0.132 0.000 0.901 51 Q HN 0.731 nan 8.270 nan 0.000 0.429 52 Q N 0.691 120.587 119.800 0.160 0.000 2.932 52 Q HA 0.349 4.689 4.340 0.000 0.000 0.248 52 Q C -2.462 173.609 176.000 0.118 0.000 0.982 52 Q CA -2.342 53.531 55.803 0.116 0.000 0.730 52 Q CB 1.269 30.055 28.738 0.080 0.000 1.249 52 Q HN 0.144 nan 8.270 nan 0.000 0.476 53 P HA -0.009 nan 4.420 nan 0.000 0.264 53 P C -0.799 176.619 177.300 0.195 0.000 1.193 53 P CA 0.220 63.424 63.100 0.173 0.000 0.763 53 P CB 0.499 32.327 31.700 0.214 0.000 0.810 54 R N 2.176 122.719 120.500 0.072 0.000 2.590 54 R HA 0.201 4.541 4.340 0.000 0.000 0.274 54 R C -0.244 176.111 176.300 0.091 0.000 1.061 54 R CA 0.015 56.148 56.100 0.056 0.000 1.081 54 R CB 0.131 30.400 30.300 -0.051 0.000 0.984 54 R HN 0.472 nan 8.270 nan 0.000 0.448 55 Y N 3.328 123.555 120.300 -0.120 0.000 2.341 55 Y HA 0.481 5.031 4.550 0.000 0.000 0.337 55 Y C -0.672 175.012 175.900 -0.360 0.000 1.014 55 Y CA -0.801 57.081 58.100 -0.364 0.000 1.111 55 Y CB 0.848 39.083 38.460 -0.375 0.000 1.194 55 Y HN 0.401 nan 8.280 nan 0.000 0.462 56 I N 8.373 128.210 120.570 -1.223 0.000 2.533 56 I HA 0.370 4.540 4.170 0.000 0.000 0.290 56 I C -2.555 172.732 176.117 -1.384 0.000 1.056 56 I CA -2.424 58.247 61.300 -1.048 0.000 1.057 56 I CB 2.273 39.797 38.000 -0.793 0.000 1.240 56 I HN 0.482 nan 8.210 nan 0.000 0.423 57 P HA 0.208 nan 4.420 nan 0.000 0.271 57 P C -0.465 176.636 177.300 -0.331 0.000 1.218 57 P CA -0.185 62.632 63.100 -0.473 0.000 0.780 57 P CB 0.617 32.215 31.700 -0.171 0.000 0.901 58 L N 1.237 122.373 121.223 -0.145 0.000 2.472 58 L HA 0.068 4.408 4.340 0.000 0.000 0.260 58 L C 1.961 178.829 176.870 -0.002 0.000 1.209 58 L CA 0.154 55.007 54.840 0.022 0.000 0.817 58 L CB 0.255 42.388 42.059 0.122 0.000 1.106 58 L HN 0.468 nan 8.230 nan 0.000 0.479 59 S N 0.096 115.803 115.700 0.012 0.000 2.399 59 S HA -0.125 4.345 4.470 0.000 0.000 0.231 59 S C 0.373 174.979 174.600 0.009 0.000 1.022 59 S CA 0.662 58.862 58.200 -0.001 0.000 0.983 59 S CB -0.252 62.945 63.200 -0.006 0.000 0.803 59 S HN 0.722 nan 8.310 nan 0.000 0.480 60 Q N -0.591 119.226 119.800 0.029 0.000 2.534 60 Q HA 0.600 4.940 4.340 0.000 0.000 0.290 60 Q C -3.554 172.477 176.000 0.052 0.000 0.991 60 Q CA -2.563 53.259 55.803 0.032 0.000 0.783 60 Q CB 0.632 29.386 28.738 0.026 0.000 1.470 60 Q HN -0.055 nan 8.270 nan 0.000 0.406 61 P HA 0.087 nan 4.420 nan 0.000 0.265 61 P C -0.927 176.414 177.300 0.069 0.000 1.193 61 P CA 0.434 63.571 63.100 0.060 0.000 0.765 61 P CB 0.287 32.016 31.700 0.048 0.000 0.823 62 M N 5.004 124.655 119.600 0.085 0.000 2.693 62 M HA 0.196 4.676 4.480 0.000 0.000 0.224 62 M C -1.760 174.584 176.300 0.074 0.000 1.149 62 M CA -1.443 53.908 55.300 0.086 0.000 0.622 62 M CB 2.022 34.692 32.600 0.116 0.000 1.443 62 M HN 0.191 nan 8.290 nan 0.000 0.431 63 P HA -0.162 nan 4.420 nan 0.000 0.219 63 P C 1.412 178.740 177.300 0.047 0.000 1.146 63 P CA 0.927 64.059 63.100 0.054 0.000 0.808 63 P CB 0.338 32.064 31.700 0.044 0.000 0.779 64 L N -0.537 120.713 121.223 0.045 0.000 2.187 64 L HA -0.080 4.260 4.340 0.000 0.000 0.213 64 L C 2.053 178.944 176.870 0.035 0.000 1.100 64 L CA 1.653 56.516 54.840 0.038 0.000 0.765 64 L CB -1.164 40.920 42.059 0.042 0.000 0.904 64 L HN -0.118 nan 8.230 nan 0.000 0.437 65 L N -0.309 120.939 121.223 0.042 0.000 2.611 65 L HA 0.272 4.612 4.340 0.000 0.000 0.229 65 L C 1.124 178.025 176.870 0.052 0.000 1.137 65 L CA -0.143 54.720 54.840 0.037 0.000 0.901 65 L CB -0.820 41.244 42.059 0.009 0.000 1.098 65 L HN 0.198 nan 8.230 nan 0.000 0.456 66 A N 0.938 123.791 122.820 0.055 0.000 2.584 66 A HA -0.025 4.295 4.320 0.000 0.000 0.239 66 A C 1.000 178.615 177.584 0.052 0.000 1.043 66 A CA 0.285 52.362 52.037 0.066 0.000 0.756 66 A CB -0.149 18.885 19.000 0.056 0.000 0.963 66 A HN 0.668 nan 8.150 nan 0.000 0.511 67 N N -0.164 118.580 118.700 0.074 0.000 2.800 67 N HA -0.139 4.601 4.740 0.000 0.000 0.250 67 N C -0.244 175.278 175.510 0.021 0.000 1.078 67 N CA 1.751 54.836 53.050 0.058 0.000 0.804 67 N CB -1.811 36.700 38.487 0.040 0.000 1.135 67 N HN 0.732 nan 8.380 nan 0.000 0.565 68 T N 2.405 116.965 114.554 0.011 0.000 2.767 68 T HA 0.423 4.773 4.350 0.000 0.000 0.288 68 T C -2.285 172.353 174.700 -0.104 0.000 0.963 68 T CA -1.010 61.028 62.100 -0.102 0.000 1.019 68 T CB 2.581 71.352 68.868 -0.161 0.000 0.923 68 T HN 0.002 nan 8.240 nan 0.000 0.468 69 P HA 0.595 nan 4.420 nan 0.000 0.286 69 P C -1.250 175.815 177.300 -0.391 0.000 1.261 69 P CA -0.639 62.366 63.100 -0.159 0.000 0.821 69 P CB 0.820 32.428 31.700 -0.154 0.000 1.013 70 F N 0.940 120.803 119.950 -0.146 0.000 2.588 70 F HA 0.522 5.049 4.527 0.000 0.000 0.314 70 F C 0.280 176.029 175.800 -0.084 0.000 1.069 70 F CA -1.033 56.889 58.000 -0.131 0.000 0.931 70 F CB 1.926 40.884 39.000 -0.069 0.000 1.260 70 F HN 0.143 nan 8.300 nan 0.000 0.465 71 I N 3.697 124.341 120.570 0.123 0.000 2.377 71 I HA 0.735 4.905 4.170 0.000 0.000 0.293 71 I C -1.213 174.991 176.117 0.144 0.000 0.987 71 I CA -0.750 60.620 61.300 0.116 0.000 1.185 71 I CB 0.996 39.039 38.000 0.073 0.000 1.341 71 I HN 0.478 nan 8.210 nan 0.000 0.455 72 V N 2.787 122.757 119.914 0.093 0.000 3.078 72 V HA 0.678 4.798 4.120 0.000 0.000 0.311 72 V C -0.113 175.970 176.094 -0.018 0.000 1.138 72 V CA -0.410 61.898 62.300 0.013 0.000 1.007 72 V CB 1.491 33.261 31.823 -0.088 0.000 1.045 72 V HN 0.800 nan 8.190 nan 0.000 0.432 73 T N 0.758 115.280 114.554 -0.052 0.000 2.910 73 T HA 0.689 5.039 4.350 0.000 0.000 0.293 73 T C 0.516 175.180 174.700 -0.059 0.000 1.015 73 T CA 0.188 62.264 62.100 -0.039 0.000 1.094 73 T CB 1.023 69.900 68.868 0.016 0.000 0.968 73 T HN 1.629 nan 8.240 nan 0.000 0.521 74 G N 0.534 109.299 108.800 -0.058 0.000 2.476 74 G HA2 0.450 4.410 3.960 0.000 0.000 0.286 74 G HA3 0.450 4.410 3.960 0.000 0.000 0.286 74 G C -0.170 174.700 174.900 -0.049 0.000 1.177 74 G CA -0.792 44.252 45.100 -0.094 0.000 0.870 74 G HN 0.871 nan 8.290 nan 0.000 0.528 75 S N -0.439 115.224 115.700 -0.061 0.000 2.531 75 S HA 0.439 4.909 4.470 0.000 0.000 0.279 75 S C 1.551 176.150 174.600 -0.001 0.000 1.305 75 S CA 0.987 59.178 58.200 -0.016 0.000 1.058 75 S CB 0.240 63.426 63.200 -0.023 0.000 0.899 75 S HN 2.144 nan 8.310 nan 0.000 0.493 76 G N 3.838 112.676 108.800 0.063 0.000 2.184 76 G HA2 -0.202 3.758 3.960 0.000 0.000 0.264 76 G HA3 -0.202 3.758 3.960 0.000 0.000 0.264 76 G C -0.015 174.986 174.900 0.169 0.000 0.975 76 G CA 0.196 45.362 45.100 0.110 0.000 0.642 76 G HN 0.646 nan 8.290 nan 0.000 0.536 77 K N 0.113 120.592 120.400 0.131 0.000 2.237 77 K HA 0.484 4.804 4.320 0.000 0.000 0.270 77 K C -0.026 176.822 176.600 0.413 0.000 1.015 77 K CA -0.570 55.812 56.287 0.158 0.000 0.949 77 K CB 0.463 32.985 32.500 0.038 0.000 0.976 77 K HN 0.033 nan 8.250 nan 0.000 0.472 78 F N 2.303 122.297 119.950 0.073 0.000 2.420 78 F HA 0.133 4.660 4.527 0.000 0.000 0.352 78 F C 1.485 177.380 175.800 0.159 0.000 1.108 78 F CA -1.359 56.683 58.000 0.071 0.000 1.162 78 F CB -0.076 38.894 39.000 -0.049 0.000 1.118 78 F HN 0.389 nan 8.300 nan 0.000 0.510 79 F N 1.707 121.713 119.950 0.094 0.000 2.147 79 F HA -0.227 4.300 4.527 0.000 0.000 0.301 79 F C 2.508 178.293 175.800 -0.026 0.000 1.084 79 F CA 1.337 59.380 58.000 0.072 0.000 1.268 79 F CB -0.506 38.581 39.000 0.144 0.000 1.009 79 F HN 0.469 nan 8.300 nan 0.000 0.486 80 R N 0.676 121.123 120.500 -0.089 0.000 2.159 80 R HA -0.171 4.169 4.340 0.000 0.000 0.237 80 R C 1.306 177.456 176.300 -0.251 0.000 1.131 80 R CA 1.403 57.134 56.100 -0.614 0.000 0.982 80 R CB -0.457 29.002 30.300 -1.401 0.000 0.868 80 R HN 0.269 nan 8.270 nan 0.000 0.453 81 N N -0.203 118.462 118.700 -0.058 0.000 2.373 81 N HA -0.026 4.714 4.740 0.000 0.000 0.181 81 N C 1.628 177.148 175.510 0.018 0.000 1.082 81 N CA 0.263 53.303 53.050 -0.017 0.000 0.885 81 N CB 0.190 38.687 38.487 0.017 0.000 0.977 81 N HN -0.029 nan 8.380 nan 0.000 0.462 82 V N 2.439 122.366 119.914 0.021 0.000 2.324 82 V HA -0.292 3.828 4.120 0.000 0.000 0.250 82 V C 2.581 178.684 176.094 0.015 0.000 1.060 82 V CA 1.998 64.306 62.300 0.014 0.000 1.042 82 V CB -0.682 31.113 31.823 -0.047 0.000 0.650 82 V HN 0.507 nan 8.190 nan 0.000 0.450 83 Q N -0.120 119.681 119.800 0.001 0.000 2.226 83 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 83 Q C 2.029 178.032 176.000 0.005 0.000 0.975 83 Q CA 1.793 57.598 55.803 0.004 0.000 0.866 83 Q CB -0.372 28.369 28.738 0.005 0.000 0.915 83 Q HN 0.585 nan 8.270 nan 0.000 0.440 84 L N -0.181 121.042 121.223 -0.000 0.000 2.270 84 L HA 0.133 4.473 4.340 0.000 0.000 0.210 84 L C 0.499 177.368 176.870 -0.002 0.000 1.104 84 L CA 0.405 55.239 54.840 -0.010 0.000 0.804 84 L CB 0.322 42.362 42.059 -0.030 0.000 0.937 84 L HN 0.189 nan 8.230 nan 0.000 0.450 85 D N -1.399 119.018 120.400 0.029 0.000 2.584 85 D HA 0.138 4.778 4.640 0.000 0.000 0.238 85 D C -2.107 174.253 176.300 0.101 0.000 1.302 85 D CA -1.266 52.765 54.000 0.052 0.000 0.884 85 D CB 1.165 41.977 40.800 0.021 0.000 1.456 85 D HN -0.220 nan 8.370 nan 0.000 0.528 86 P HA -0.103 nan 4.420 nan 0.000 0.216 86 P C 1.239 178.602 177.300 0.104 0.000 1.153 86 P CA 1.353 64.539 63.100 0.144 0.000 0.858 86 P CB 0.310 32.136 31.700 0.211 0.000 0.789 87 A N -1.704 121.128 122.820 0.020 0.000 2.015 87 A HA -0.150 4.170 4.320 0.000 0.000 0.219 87 A C 2.019 179.478 177.584 -0.208 0.000 1.163 87 A CA 1.017 52.828 52.037 -0.375 0.000 0.646 87 A CB -1.688 17.105 19.000 -0.345 0.000 0.806 87 A HN 0.150 nan 8.150 nan 0.000 0.448 88 F N 0.658 120.506 119.950 -0.169 0.000 2.367 88 F HA 0.026 4.553 4.527 0.000 0.000 0.298 88 F C 1.746 177.486 175.800 -0.099 0.000 1.094 88 F CA 1.422 59.347 58.000 -0.125 0.000 1.409 88 F CB 0.120 39.066 39.000 -0.091 0.000 1.064 88 F HN 0.214 nan 8.300 nan 0.000 0.528 89 N N -0.179 118.485 118.700 -0.059 0.000 2.294 89 N HA 0.204 4.944 4.740 0.000 0.000 0.186 89 N C -0.142 175.319 175.510 -0.082 0.000 1.107 89 N CA 0.325 53.318 53.050 -0.095 0.000 0.884 89 N CB 1.200 39.704 38.487 0.028 0.000 1.030 89 N HN 0.213 nan 8.380 nan 0.000 0.482 90 L N -0.718 120.466 121.223 -0.066 0.000 2.309 90 L HA 0.765 5.105 4.340 0.000 0.000 0.261 90 L C 0.073 176.910 176.870 -0.055 0.000 1.021 90 L CA -1.032 53.806 54.840 -0.003 0.000 0.823 90 L CB 2.381 44.526 42.059 0.144 0.000 1.366 90 L HN -0.136 nan 8.230 nan 0.000 0.423 91 G N 0.367 109.200 108.800 0.055 0.000 2.692 91 G HA2 0.691 4.651 3.960 0.000 0.000 0.291 91 G HA3 0.691 4.651 3.960 0.000 0.000 0.291 91 G C -1.772 173.274 174.900 0.243 0.000 1.423 91 G CA -0.528 44.632 45.100 0.100 0.000 0.843 91 G HN 0.368 nan 8.290 nan 0.000 0.486 92 I N 1.028 121.795 120.570 0.327 0.000 2.354 92 I HA 0.476 4.646 4.170 0.000 0.000 0.292 92 I C 0.173 176.356 176.117 0.110 0.000 0.989 92 I CA -1.015 60.401 61.300 0.193 0.000 1.188 92 I CB 1.778 39.873 38.000 0.159 0.000 1.342 92 I HN 0.403 nan 8.210 nan 0.000 0.457 93 V N 3.296 123.264 119.914 0.090 0.000 2.715 93 V HA 0.636 4.756 4.120 0.000 0.000 0.310 93 V C -0.693 175.492 176.094 0.151 0.000 1.054 93 V CA -0.809 61.554 62.300 0.106 0.000 0.928 93 V CB 1.868 33.639 31.823 -0.086 0.000 1.007 93 V HN 0.772 nan 8.190 nan 0.000 0.437 94 K N 3.109 123.632 120.400 0.205 0.000 2.463 94 K HA 0.660 4.980 4.320 0.000 0.000 0.255 94 K C -1.201 175.573 176.600 0.291 0.000 0.942 94 K CA -0.674 55.731 56.287 0.197 0.000 0.814 94 K CB 2.119 34.696 32.500 0.129 0.000 1.122 94 K HN 0.762 nan 8.250 nan 0.000 0.425 95 V N 4.413 124.487 119.914 0.266 0.000 2.655 95 V HA -0.052 4.068 4.120 0.000 0.000 0.300 95 V C 0.466 176.700 176.094 0.234 0.000 1.044 95 V CA -0.240 62.225 62.300 0.275 0.000 1.095 95 V CB 0.524 32.475 31.823 0.214 0.000 0.952 95 V HN 0.928 nan 8.190 nan 0.000 0.485 96 D N 3.557 124.114 120.400 0.262 0.000 2.393 96 D HA 0.026 4.666 4.640 0.000 0.000 0.246 96 D C 1.386 177.782 176.300 0.159 0.000 1.275 96 D CA 0.166 54.313 54.000 0.244 0.000 0.979 96 D CB 0.406 41.386 40.800 0.299 0.000 1.101 96 D HN 0.504 nan 8.370 nan 0.000 0.505 97 S N -1.253 114.522 115.700 0.126 0.000 2.474 97 S HA -0.157 4.313 4.470 0.000 0.000 0.235 97 S C 0.828 175.473 174.600 0.076 0.000 0.997 97 S CA 0.797 59.049 58.200 0.086 0.000 0.949 97 S CB -0.277 62.962 63.200 0.065 0.000 0.766 97 S HN 0.518 nan 8.310 nan 0.000 0.517 98 D N 1.004 121.456 120.400 0.088 0.000 2.360 98 D HA 0.207 4.847 4.640 0.000 0.000 0.210 98 D C 1.322 177.672 176.300 0.084 0.000 1.047 98 D CA 0.667 54.712 54.000 0.075 0.000 0.854 98 D CB 0.155 40.996 40.800 0.069 0.000 0.936 98 D HN 0.590 nan 8.370 nan 0.000 0.514 99 G N 1.450 110.314 108.800 0.106 0.000 2.198 99 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 99 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 99 G C 1.041 176.012 174.900 0.118 0.000 1.025 99 G CA 0.536 45.704 45.100 0.113 0.000 0.769 99 G HN 0.465 nan 8.290 nan 0.000 0.507 100 A N -1.351 121.547 122.820 0.129 0.000 2.044 100 A HA 0.707 5.027 4.320 0.000 0.000 0.213 100 A C 1.591 179.232 177.584 0.094 0.000 1.169 100 A CA 1.655 53.763 52.037 0.118 0.000 0.724 100 A CB 0.298 19.376 19.000 0.131 0.000 0.840 100 A HN 2.148 nan 8.150 nan 0.000 0.463 101 G N -2.158 106.700 108.800 0.096 0.000 2.490 101 G HA2 0.505 4.465 3.960 0.000 0.000 0.308 101 G HA3 0.505 4.465 3.960 0.000 0.000 0.308 101 G C -1.293 173.553 174.900 -0.090 0.000 1.286 101 G CA -0.049 44.924 45.100 -0.212 0.000 0.825 101 G HN 0.780 nan 8.290 nan 0.000 0.479 102 Y N -1.789 118.289 120.300 -0.371 0.000 2.588 102 Y HA 0.827 5.377 4.550 0.000 0.000 0.343 102 Y C -0.837 174.908 175.900 -0.259 0.000 1.065 102 Y CA -1.454 56.569 58.100 -0.128 0.000 1.038 102 Y CB 1.107 39.569 38.460 0.003 0.000 1.297 102 Y HN 0.626 nan 8.280 nan 0.000 0.467 103 H N 1.477 120.710 119.070 0.271 0.000 2.463 103 H HA 0.531 5.087 4.556 0.000 0.000 0.332 103 H C -0.714 174.747 175.328 0.222 0.000 1.127 103 H CA -0.722 55.455 56.048 0.215 0.000 1.238 103 H CB 1.673 31.553 29.762 0.198 0.000 1.478 103 H HN 0.661 nan 8.280 nan 0.000 0.499 104 I N 4.674 125.408 120.570 0.274 0.000 2.278 104 I HA -0.030 4.140 4.170 0.000 0.000 0.296 104 I C 0.768 177.017 176.117 0.221 0.000 1.121 104 I CA 0.180 61.600 61.300 0.200 0.000 1.267 104 I CB 0.308 38.368 38.000 0.101 0.000 1.447 104 I HN 0.572 nan 8.210 nan 0.000 0.509 105 L N 5.074 126.375 121.223 0.129 0.000 2.156 105 L HA 0.015 4.355 4.340 0.000 0.000 0.208 105 L C 0.348 177.303 176.870 0.142 0.000 1.095 105 L CA 0.947 55.755 54.840 -0.053 0.000 0.770 105 L CB -0.074 41.602 42.059 -0.639 0.000 0.914 105 L HN 0.607 nan 8.230 nan 0.000 0.439 106 W N -0.785 120.526 121.300 0.019 0.000 3.296 106 W HA 0.485 5.145 4.660 0.000 0.000 0.314 106 W C 0.200 176.779 176.519 0.101 0.000 1.238 106 W CA 0.196 57.525 57.345 -0.027 0.000 1.193 106 W CB 0.904 30.361 29.460 -0.005 0.000 1.383 106 W HN 0.136 nan 8.180 nan 0.000 0.545 107 G N 2.634 110.772 108.800 -1.104 0.000 2.562 107 G HA2 -0.258 3.702 3.960 0.000 0.000 0.250 107 G HA3 -0.258 3.702 3.960 0.000 0.000 0.250 107 G C 0.137 174.873 174.900 -0.272 0.000 1.269 107 G CA -0.127 44.334 45.100 -1.066 0.000 0.919 107 G HN 1.687 nan 8.290 nan 0.000 0.574 108 L N -0.205 120.851 121.223 -0.279 0.000 3.854 108 L HA -0.212 4.128 4.340 0.000 0.000 0.460 108 L C 1.741 178.526 176.870 -0.143 0.000 1.228 108 L CA 0.923 55.649 54.840 -0.191 0.000 0.760 108 L CB -2.359 39.624 42.059 -0.127 0.000 1.597 108 L HN 1.391 nan 8.230 nan 0.000 0.852 109 T N -3.440 111.049 114.554 -0.109 0.000 2.726 109 T HA 0.283 4.633 4.350 0.000 0.000 0.294 109 T C 0.969 175.679 174.700 0.016 0.000 1.013 109 T CA 0.257 62.359 62.100 0.003 0.000 0.996 109 T CB 0.740 69.649 68.868 0.069 0.000 1.016 109 T HN 0.483 nan 8.240 nan 0.000 0.529 110 N N 1.131 119.866 118.700 0.059 0.000 2.740 110 N HA -0.156 4.584 4.740 0.000 0.000 0.248 110 N C -0.230 175.283 175.510 0.005 0.000 1.062 110 N CA 0.744 53.841 53.050 0.078 0.000 0.704 110 N CB -1.097 37.535 38.487 0.242 0.000 0.968 110 N HN 0.763 nan 8.380 nan 0.000 0.547 111 E N -4.182 115.995 120.200 -0.039 0.000 2.971 111 E HA -0.281 4.069 4.350 0.000 0.000 0.278 111 E C 0.389 176.936 176.600 -0.088 0.000 1.009 111 E CA 1.182 57.546 56.400 -0.060 0.000 0.862 111 E CB -1.702 27.977 29.700 -0.036 0.000 1.436 111 E HN 0.750 nan 8.360 nan 0.000 0.434 112 A N 0.304 123.043 122.820 -0.136 0.000 2.406 112 A HA 0.449 4.769 4.320 0.000 0.000 0.243 112 A C 0.829 178.338 177.584 -0.125 0.000 1.082 112 A CA 0.285 52.213 52.037 -0.181 0.000 0.786 112 A CB 0.674 19.492 19.000 -0.304 0.000 1.029 112 A HN 0.490 nan 8.150 nan 0.000 0.495 113 V N -1.873 117.976 119.914 -0.109 0.000 3.102 113 V HA 0.748 4.868 4.120 0.000 0.000 0.312 113 V C -3.024 173.017 176.094 -0.087 0.000 1.135 113 V CA -2.749 59.510 62.300 -0.070 0.000 1.022 113 V CB 1.427 33.222 31.823 -0.048 0.000 1.056 113 V HN 0.681 nan 8.190 nan 0.000 0.436 114 P HA 0.136 nan 4.420 nan 0.000 0.269 114 P C 0.240 177.453 177.300 -0.144 0.000 1.217 114 P CA 0.322 63.321 63.100 -0.168 0.000 0.783 114 P CB 0.126 31.640 31.700 -0.309 0.000 0.898 115 T N 0.674 115.135 114.554 -0.155 0.000 2.872 115 T HA -0.072 4.278 4.350 0.000 0.000 0.292 115 T C 1.433 176.086 174.700 -0.077 0.000 1.036 115 T CA 0.908 62.949 62.100 -0.098 0.000 1.136 115 T CB -0.195 68.593 68.868 -0.134 0.000 1.052 115 T HN 0.498 nan 8.240 nan 0.000 0.512 116 S N 2.960 118.656 115.700 -0.007 0.000 2.547 116 S HA 0.010 4.480 4.470 0.000 0.000 0.235 116 S C 1.077 175.706 174.600 0.047 0.000 0.980 116 S CA 0.357 58.565 58.200 0.013 0.000 0.941 116 S CB 0.052 63.277 63.200 0.041 0.000 0.763 116 S HN 0.794 nan 8.310 nan 0.000 0.532 117 E N 0.692 120.948 120.200 0.093 0.000 2.394 117 E HA 0.240 4.590 4.350 0.000 0.000 0.191 117 E C 1.103 177.805 176.600 0.170 0.000 1.044 117 E CA -0.207 56.311 56.400 0.198 0.000 0.939 117 E CB 0.088 30.010 29.700 0.370 0.000 1.089 117 E HN 0.396 nan 8.360 nan 0.000 0.456 118 L N 1.679 122.874 121.223 -0.045 0.000 2.081 118 L HA -0.131 4.209 4.340 0.000 0.000 0.212 118 L C -0.930 175.867 176.870 -0.122 0.000 1.080 118 L CA 2.084 56.779 54.840 -0.243 0.000 0.754 118 L CB -0.991 40.789 42.059 -0.465 0.000 0.893 118 L HN 0.082 nan 8.230 nan 0.000 0.433 119 P HA -0.186 nan 4.420 nan 0.000 0.214 119 P C 1.586 178.918 177.300 0.053 0.000 1.163 119 P CA 2.064 65.171 63.100 0.012 0.000 0.883 119 P CB -0.185 31.512 31.700 -0.005 0.000 0.788 120 A N -0.812 122.042 122.820 0.056 0.000 1.908 120 A HA -0.273 4.047 4.320 0.000 0.000 0.218 120 A C 2.225 179.819 177.584 0.017 0.000 1.181 120 A CA 1.648 53.666 52.037 -0.032 0.000 0.627 120 A CB -1.777 17.161 19.000 -0.104 0.000 0.818 120 A HN 0.247 nan 8.150 nan 0.000 0.445 121 H N -1.776 117.379 119.070 0.143 0.000 2.256 121 H HA -0.082 4.474 4.556 0.000 0.000 0.299 121 H C 2.112 177.690 175.328 0.417 0.000 1.071 121 H CA 2.004 58.208 56.048 0.259 0.000 1.280 121 H CB -0.471 29.424 29.762 0.221 0.000 1.370 121 H HN 0.638 nan 8.280 nan 0.000 0.490 122 F N 0.733 120.786 119.950 0.172 0.000 2.186 122 F HA -0.142 4.385 4.527 0.000 0.000 0.299 122 F C 2.655 178.515 175.800 0.100 0.000 1.090 122 F CA 0.031 58.073 58.000 0.070 0.000 1.307 122 F CB -0.015 38.915 39.000 -0.117 0.000 1.019 122 F HN 0.019 nan 8.300 nan 0.000 0.489 123 L N -0.900 120.467 121.223 0.239 0.000 2.083 123 L HA -0.217 4.123 4.340 0.000 0.000 0.209 123 L C 2.452 179.377 176.870 0.090 0.000 1.083 123 L CA 0.988 55.903 54.840 0.125 0.000 0.752 123 L CB -0.714 41.380 42.059 0.059 0.000 0.899 123 L HN 0.029 nan 8.230 nan 0.000 0.433 124 S N -1.609 114.129 115.700 0.063 0.000 2.368 124 S HA -0.155 4.315 4.470 0.000 0.000 0.224 124 S C 1.888 176.505 174.600 0.028 0.000 1.029 124 S CA 0.681 58.876 58.200 -0.008 0.000 0.988 124 S CB -0.367 62.772 63.200 -0.103 0.000 0.838 124 S HN 0.441 nan 8.310 nan 0.000 0.462 125 H N 0.340 119.479 119.070 0.116 0.000 2.319 125 H HA -0.117 4.439 4.556 0.000 0.000 0.297 125 H C 2.487 177.869 175.328 0.089 0.000 1.097 125 H CA 1.540 57.669 56.048 0.135 0.000 1.285 125 H CB -0.645 29.238 29.762 0.202 0.000 1.368 125 H HN 0.409 nan 8.280 nan 0.000 0.495 126 C N 1.128 120.549 119.300 0.201 0.000 2.413 126 C HA -0.104 4.356 4.460 0.000 0.000 0.276 126 C C 2.677 177.715 174.990 0.079 0.000 1.236 126 C CA 0.776 59.866 59.018 0.119 0.000 1.735 126 C CB -0.432 27.363 27.740 0.092 0.000 2.031 126 C HN 0.573 nan 8.230 nan 0.000 0.474 127 E N 0.513 120.749 120.200 0.059 0.000 2.107 127 E HA -0.087 4.263 4.350 0.000 0.000 0.191 127 E C 2.373 178.990 176.600 0.028 0.000 0.982 127 E CA 0.806 57.224 56.400 0.030 0.000 0.809 127 E CB -0.402 29.303 29.700 0.008 0.000 0.756 127 E HN 0.548 nan 8.360 nan 0.000 0.459 128 R N 0.453 120.975 120.500 0.037 0.000 2.115 128 R HA 0.060 4.400 4.340 0.000 0.000 0.226 128 R C 2.502 178.834 176.300 0.054 0.000 1.100 128 R CA 0.346 56.467 56.100 0.036 0.000 0.980 128 R CB -0.714 29.600 30.300 0.024 0.000 0.875 128 R HN 0.261 nan 8.270 nan 0.000 0.445 129 I N 1.143 121.759 120.570 0.076 0.000 2.163 129 I HA -0.320 3.850 4.170 0.000 0.000 0.243 129 I C 2.210 178.353 176.117 0.043 0.000 1.085 129 I CA 1.611 62.950 61.300 0.066 0.000 1.347 129 I CB -0.180 37.864 38.000 0.072 0.000 1.044 129 I HN 0.128 nan 8.210 nan 0.000 0.408 130 K N 0.584 121.006 120.400 0.038 0.000 2.057 130 K HA -0.077 4.243 4.320 0.000 0.000 0.206 130 K C 2.207 178.819 176.600 0.019 0.000 1.050 130 K CA 1.415 57.717 56.287 0.025 0.000 0.935 130 K CB -0.244 32.269 32.500 0.022 0.000 0.715 130 K HN 0.303 nan 8.250 nan 0.000 0.439 131 A N 1.146 123.977 122.820 0.018 0.000 2.014 131 A HA -0.097 4.223 4.320 0.000 0.000 0.218 131 A C 1.985 179.580 177.584 0.018 0.000 1.163 131 A CA 1.824 53.868 52.037 0.011 0.000 0.652 131 A CB -0.419 18.583 19.000 0.004 0.000 0.808 131 A HN 0.433 nan 8.150 nan 0.000 0.449 132 T N -4.723 109.847 114.554 0.026 0.000 3.132 132 T HA 0.200 4.550 4.350 0.000 0.000 0.274 132 T C 0.403 175.119 174.700 0.028 0.000 1.011 132 T CA 0.344 62.462 62.100 0.029 0.000 0.899 132 T CB -0.389 68.501 68.868 0.038 0.000 1.089 132 T HN 0.350 nan 8.240 nan 0.000 0.543 133 N N 1.444 120.158 118.700 0.024 0.000 2.725 133 N HA -0.175 4.565 4.740 0.000 0.000 0.251 133 N C 1.082 176.606 175.510 0.023 0.000 1.031 133 N CA 1.393 54.456 53.050 0.021 0.000 0.720 133 N CB -1.622 36.876 38.487 0.017 0.000 0.930 133 N HN 1.221 nan 8.380 nan 0.000 0.543 134 G N -0.927 107.890 108.800 0.029 0.000 2.162 134 G HA2 -0.387 3.573 3.960 0.000 0.000 0.260 134 G HA3 -0.387 3.573 3.960 0.000 0.000 0.260 134 G C 1.039 175.959 174.900 0.034 0.000 0.976 134 G CA 0.923 46.041 45.100 0.029 0.000 0.655 134 G HN 0.617 nan 8.290 nan 0.000 0.533 135 K N -0.207 120.216 120.400 0.038 0.000 2.044 135 K HA 0.031 4.351 4.320 0.000 0.000 0.204 135 K C 0.518 177.153 176.600 0.058 0.000 1.049 135 K CA 0.780 57.091 56.287 0.041 0.000 0.945 135 K CB -0.054 32.468 32.500 0.037 0.000 0.724 135 K HN 0.351 nan 8.250 nan 0.000 0.440 136 D N 0.575 121.016 120.400 0.068 0.000 2.424 136 D HA 0.059 4.699 4.640 0.000 0.000 0.244 136 D C 0.548 176.929 176.300 0.135 0.000 1.134 136 D CA 0.529 54.584 54.000 0.090 0.000 0.881 136 D CB 0.908 41.753 40.800 0.075 0.000 1.191 136 D HN 0.016 nan 8.370 nan 0.000 0.445 137 R N 0.469 121.070 120.500 0.168 0.000 2.539 137 R HA 0.222 4.562 4.340 0.000 0.000 0.342 137 R C -0.798 175.729 176.300 0.379 0.000 0.941 137 R CA -0.114 56.127 56.100 0.236 0.000 1.146 137 R CB 1.102 31.491 30.300 0.149 0.000 1.541 137 R HN 0.145 nan 8.270 nan 0.000 0.525 138 V N 2.233 122.323 119.914 0.293 0.000 2.638 138 V HA 0.453 4.573 4.120 0.000 0.000 0.306 138 V C -0.715 175.440 176.094 0.101 0.000 1.052 138 V CA -0.811 61.669 62.300 0.299 0.000 0.885 138 V CB 2.721 34.683 31.823 0.232 0.000 0.999 138 V HN 0.034 nan 8.190 nan 0.000 0.424 139 I N 5.005 125.639 120.570 0.107 0.000 2.406 139 I HA 0.541 4.711 4.170 0.000 0.000 0.290 139 I C -0.352 175.848 176.117 0.139 0.000 0.999 139 I CA -0.368 60.925 61.300 -0.011 0.000 1.124 139 I CB 1.681 39.561 38.000 -0.200 0.000 1.289 139 I HN 0.677 nan 8.210 nan 0.000 0.441 140 M N 6.695 126.296 119.600 0.002 0.000 2.326 140 M HA 0.413 4.893 4.480 0.000 0.000 0.306 140 M C -1.636 174.461 176.300 -0.337 0.000 1.054 140 M CA -0.502 54.795 55.300 -0.004 0.000 0.922 140 M CB 2.074 34.705 32.600 0.052 0.000 1.632 140 M HN 0.649 nan 8.290 nan 0.000 0.436 141 H N 4.818 123.550 119.070 -0.563 0.000 2.489 141 H HA 0.746 5.302 4.556 0.000 0.000 0.343 141 H C -1.371 173.676 175.328 -0.469 0.000 1.086 141 H CA -0.515 54.946 56.048 -0.978 0.000 1.198 141 H CB 1.259 30.096 29.762 -1.542 0.000 1.490 141 H HN 0.958 nan 8.280 nan 0.000 0.504 142 C N 2.846 121.606 119.300 -0.899 0.000 3.332 142 C HA 0.447 4.907 4.460 0.000 0.000 0.329 142 C C -0.584 174.071 174.990 -0.557 0.000 1.434 142 C CA -0.971 57.598 59.018 -0.747 0.000 1.314 142 C CB 1.090 28.649 27.740 -0.302 0.000 1.664 142 C HN 1.027 nan 8.230 nan 0.000 0.457 143 H N 1.057 119.895 119.070 -0.387 0.000 2.565 143 H HA 0.516 5.072 4.556 0.000 0.000 0.231 143 H C 0.672 175.886 175.328 -0.188 0.000 1.692 143 H CA 0.009 55.938 56.048 -0.198 0.000 1.269 143 H CB 0.369 30.091 29.762 -0.066 0.000 1.615 143 H HN 0.920 nan 8.280 nan 0.000 0.554 144 A N 1.970 124.603 122.820 -0.312 0.000 2.438 144 A HA 0.029 4.349 4.320 0.000 0.000 0.280 144 A C 1.504 178.970 177.584 -0.196 0.000 1.160 144 A CA -0.329 51.339 52.037 -0.616 0.000 0.821 144 A CB 0.051 18.507 19.000 -0.907 0.000 1.101 144 A HN 0.645 nan 8.150 nan 0.000 0.515 145 T N 2.523 117.071 114.554 -0.009 0.000 2.635 145 T HA -0.181 4.169 4.350 0.000 0.000 0.267 145 T C 1.769 176.515 174.700 0.078 0.000 1.040 145 T CA 2.001 64.154 62.100 0.088 0.000 1.156 145 T CB -0.278 68.678 68.868 0.147 0.000 0.863 145 T HN 0.764 nan 8.240 nan 0.000 0.430 146 N N 1.073 119.812 118.700 0.064 0.000 2.216 146 N HA 0.066 4.806 4.740 0.000 0.000 0.183 146 N C 2.023 177.590 175.510 0.095 0.000 1.017 146 N CA 0.714 53.811 53.050 0.079 0.000 0.861 146 N CB -0.349 38.177 38.487 0.065 0.000 0.986 146 N HN 0.318 nan 8.380 nan 0.000 0.428 147 L N 1.170 122.415 121.223 0.036 0.000 2.042 147 L HA -0.147 4.193 4.340 0.000 0.000 0.210 147 L C 2.278 179.221 176.870 0.122 0.000 1.076 147 L CA 0.987 55.865 54.840 0.064 0.000 0.749 147 L CB -0.390 41.620 42.059 -0.083 0.000 0.893 147 L HN 0.096 nan 8.230 nan 0.000 0.432 148 I N -0.331 120.302 120.570 0.105 0.000 2.127 148 I HA -0.321 3.849 4.170 0.000 0.000 0.241 148 I C 2.803 179.148 176.117 0.379 0.000 1.075 148 I CA 1.309 62.731 61.300 0.204 0.000 1.334 148 I CB -0.529 37.596 38.000 0.208 0.000 1.040 148 I HN 0.216 nan 8.210 nan 0.000 0.405 149 A N 0.863 123.873 122.820 0.316 0.000 1.908 149 A HA -0.181 4.139 4.320 0.000 0.000 0.218 149 A C 2.298 180.131 177.584 0.414 0.000 1.181 149 A CA 1.500 53.744 52.037 0.346 0.000 0.627 149 A CB -0.941 18.164 19.000 0.175 0.000 0.818 149 A HN 0.421 nan 8.150 nan 0.000 0.445 150 L N 0.108 121.533 121.223 0.337 0.000 2.191 150 L HA -0.149 4.191 4.340 0.000 0.000 0.212 150 L C 2.828 179.946 176.870 0.413 0.000 1.103 150 L CA 1.649 56.687 54.840 0.329 0.000 0.769 150 L CB -0.860 41.371 42.059 0.288 0.000 0.908 150 L HN 0.684 nan 8.230 nan 0.000 0.438 151 T N -4.023 110.782 114.554 0.418 0.000 3.051 151 T HA -0.178 4.172 4.350 0.000 0.000 0.269 151 T C 1.412 176.222 174.700 0.184 0.000 1.127 151 T CA 0.826 63.057 62.100 0.218 0.000 1.107 151 T CB -0.407 68.347 68.868 -0.191 0.000 0.898 151 T HN 0.297 nan 8.240 nan 0.000 0.517 152 Y N 1.243 121.751 120.300 0.346 0.000 2.523 152 Y HA 0.310 4.860 4.550 0.000 0.000 0.279 152 Y C 2.447 178.451 175.900 0.173 0.000 1.139 152 Y CA 0.109 58.399 58.100 0.318 0.000 1.296 152 Y CB 0.204 38.788 38.460 0.206 0.000 1.045 152 Y HN 0.344 nan 8.280 nan 0.000 0.538 153 V N -4.252 115.817 119.914 0.258 0.000 3.539 153 V HA 0.307 4.427 4.120 0.000 0.000 0.262 153 V C 0.294 176.379 176.094 -0.015 0.000 1.381 153 V CA -0.209 62.150 62.300 0.099 0.000 1.060 153 V CB -0.091 31.768 31.823 0.061 0.000 0.842 153 V HN -0.009 nan 8.190 nan 0.000 0.445 154 L N 1.710 122.921 121.223 -0.019 0.000 2.360 154 L HA 0.501 4.841 4.340 0.000 0.000 0.271 154 L C 0.408 177.281 176.870 0.006 0.000 1.057 154 L CA -0.374 54.387 54.840 -0.132 0.000 0.803 154 L CB 1.594 43.388 42.059 -0.441 0.000 1.207 154 L HN 0.268 nan 8.230 nan 0.000 0.445 155 E N 1.906 122.096 120.200 -0.017 0.000 2.465 155 E HA -0.073 4.277 4.350 0.000 0.000 0.260 155 E C -0.279 176.405 176.600 0.139 0.000 0.980 155 E CA 0.047 56.473 56.400 0.043 0.000 0.927 155 E CB 0.305 30.011 29.700 0.010 0.000 0.934 155 E HN 0.487 nan 8.360 nan 0.000 0.459 156 N N 4.760 123.530 118.700 0.118 0.000 3.050 156 N HA 0.005 4.745 4.740 0.000 0.000 0.289 156 N C -1.193 174.342 175.510 0.041 0.000 1.209 156 N CA -0.023 53.084 53.050 0.095 0.000 1.154 156 N CB 0.207 38.676 38.487 -0.029 0.000 1.444 156 N HN 0.395 nan 8.380 nan 0.000 0.529 157 D N -0.714 119.742 120.400 0.092 0.000 2.787 157 D HA 0.183 4.823 4.640 0.000 0.000 0.246 157 D C 0.899 177.213 176.300 0.023 0.000 1.150 157 D CA -0.579 53.438 54.000 0.029 0.000 0.864 157 D CB 1.469 42.284 40.800 0.025 0.000 1.481 157 D HN -0.104 nan 8.370 nan 0.000 0.509 158 T N 1.977 116.501 114.554 -0.049 0.000 2.665 158 T HA -0.195 4.155 4.350 0.000 0.000 0.268 158 T C 1.831 176.475 174.700 -0.093 0.000 1.035 158 T CA 1.859 63.891 62.100 -0.115 0.000 1.151 158 T CB -0.289 68.492 68.868 -0.145 0.000 0.862 158 T HN 0.574 nan 8.240 nan 0.000 0.438 159 A N 1.347 124.132 122.820 -0.059 0.000 1.877 159 A HA -0.064 4.256 4.320 0.000 0.000 0.216 159 A C 2.702 180.234 177.584 -0.087 0.000 1.186 159 A CA 1.994 53.986 52.037 -0.076 0.000 0.620 159 A CB -1.076 17.906 19.000 -0.029 0.000 0.822 159 A HN 0.507 nan 8.150 nan 0.000 0.443 160 V N -4.029 115.864 119.914 -0.035 0.000 2.427 160 V HA -0.134 3.986 4.120 0.000 0.000 0.248 160 V C 2.232 178.291 176.094 -0.059 0.000 1.051 160 V CA 2.016 64.290 62.300 -0.043 0.000 1.048 160 V CB -1.074 30.730 31.823 -0.031 0.000 0.666 160 V HN 0.320 nan 8.190 nan 0.000 0.456 161 F N 1.944 121.820 119.950 -0.124 0.000 2.163 161 F HA -0.028 4.499 4.527 0.000 0.000 0.297 161 F C 2.636 178.330 175.800 -0.177 0.000 1.094 161 F CA 2.217 60.145 58.000 -0.120 0.000 1.290 161 F CB -0.646 38.273 39.000 -0.135 0.000 1.017 161 F HN 0.112 nan 8.300 nan 0.000 0.483 162 T N -0.243 114.267 114.554 -0.074 0.000 2.665 162 T HA -0.279 4.071 4.350 0.000 0.000 0.268 162 T C 2.020 176.348 174.700 -0.620 0.000 1.035 162 T CA 1.805 63.664 62.100 -0.402 0.000 1.151 162 T CB -0.295 68.210 68.868 -0.605 0.000 0.862 162 T HN 0.008 nan 8.240 nan 0.000 0.438 163 R N 1.175 121.415 120.500 -0.433 0.000 2.081 163 R HA -0.033 4.307 4.340 0.000 0.000 0.235 163 R C 2.454 178.752 176.300 -0.004 0.000 1.131 163 R CA 1.470 57.452 56.100 -0.197 0.000 0.960 163 R CB -0.660 29.599 30.300 -0.068 0.000 0.856 163 R HN 0.290 nan 8.270 nan 0.000 0.436 164 Q N 0.243 120.022 119.800 -0.035 0.000 2.084 164 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 164 Q C 2.278 178.318 176.000 0.066 0.000 0.978 164 Q CA 1.527 57.341 55.803 0.017 0.000 0.844 164 Q CB -0.288 28.426 28.738 -0.040 0.000 0.898 164 Q HN 0.397 nan 8.270 nan 0.000 0.426 165 L N -1.073 120.200 121.223 0.083 0.000 2.093 165 L HA -0.169 4.171 4.340 0.000 0.000 0.208 165 L C 2.301 179.363 176.870 0.321 0.000 1.085 165 L CA 0.790 55.762 54.840 0.220 0.000 0.755 165 L CB -0.493 41.760 42.059 0.323 0.000 0.904 165 L HN 0.273 nan 8.230 nan 0.000 0.435 166 W N 0.932 122.302 121.300 0.117 0.000 2.338 166 W HA -0.172 4.488 4.660 0.000 0.000 0.304 166 W C 2.512 179.017 176.519 -0.023 0.000 1.212 166 W CA 0.959 58.288 57.345 -0.027 0.000 1.264 166 W CB -0.767 28.676 29.460 -0.028 0.000 1.142 166 W HN 0.271 nan 8.180 nan 0.000 0.512 167 E N -1.227 119.121 120.200 0.247 0.000 2.204 167 E HA -0.075 4.275 4.350 0.000 0.000 0.194 167 E C 2.340 178.987 176.600 0.079 0.000 0.989 167 E CA 1.067 57.548 56.400 0.136 0.000 0.824 167 E CB -0.590 29.178 29.700 0.114 0.000 0.756 167 E HN 0.210 nan 8.360 nan 0.000 0.477 168 G N -0.105 108.742 108.800 0.078 0.000 2.848 168 G HA2 -0.025 3.936 3.960 0.000 0.000 0.208 168 G HA3 -0.025 3.936 3.960 0.000 0.000 0.208 168 G C 0.216 175.138 174.900 0.037 0.000 1.152 168 G CA 0.040 45.158 45.100 0.031 0.000 0.789 168 G HN 0.012 nan 8.290 nan 0.000 0.531 169 S N -1.877 113.852 115.700 0.049 0.000 2.570 169 S HA 0.257 4.727 4.470 0.000 0.000 0.286 169 S C 0.750 175.344 174.600 -0.009 0.000 1.143 169 S CA -0.570 57.644 58.200 0.023 0.000 0.921 169 S CB 1.328 64.551 63.200 0.037 0.000 1.108 169 S HN 0.046 nan 8.310 nan 0.000 0.456 170 T N 2.349 116.887 114.554 -0.026 0.000 2.699 170 T HA -0.196 4.154 4.350 0.000 0.000 0.268 170 T C 1.913 176.535 174.700 -0.129 0.000 1.036 170 T CA 2.048 64.112 62.100 -0.059 0.000 1.147 170 T CB -0.290 68.556 68.868 -0.037 0.000 0.862 170 T HN 0.846 nan 8.240 nan 0.000 0.446 171 E N 0.419 120.540 120.200 -0.131 0.000 2.333 171 E HA -0.126 4.224 4.350 0.000 0.000 0.198 171 E C 2.129 178.561 176.600 -0.280 0.000 1.007 171 E CA 1.002 57.278 56.400 -0.208 0.000 0.845 171 E CB -0.806 28.808 29.700 -0.143 0.000 0.766 171 E HN 0.482 nan 8.360 nan 0.000 0.507 172 C N 1.415 120.550 119.300 -0.276 0.000 2.413 172 C HA -0.119 4.341 4.460 0.000 0.000 0.276 172 C C 2.525 177.025 174.990 -0.816 0.000 1.248 172 C CA 0.623 59.313 59.018 -0.546 0.000 1.742 172 C CB -1.125 26.421 27.740 -0.323 0.000 2.017 172 C HN 0.582 nan 8.230 nan 0.000 0.481 173 L N 1.088 121.892 121.223 -0.699 0.000 2.079 173 L HA -0.113 4.227 4.340 0.000 0.000 0.210 173 L C 2.319 178.856 176.870 -0.555 0.000 1.081 173 L CA 2.136 56.389 54.840 -0.980 0.000 0.752 173 L CB -0.881 40.561 42.059 -1.029 0.000 0.896 173 L HN 0.256 nan 8.230 nan 0.000 0.433 174 V N -0.733 118.916 119.914 -0.442 0.000 2.488 174 V HA -0.165 3.955 4.120 0.000 0.000 0.246 174 V C 2.650 178.613 176.094 -0.219 0.000 1.046 174 V CA 1.186 63.284 62.300 -0.337 0.000 1.053 174 V CB -0.137 31.371 31.823 -0.525 0.000 0.679 174 V HN 0.273 nan 8.190 nan 0.000 0.458 175 V N -0.008 119.769 119.914 -0.227 0.000 2.488 175 V HA -0.031 4.089 4.120 0.000 0.000 0.246 175 V C 1.087 177.263 176.094 0.137 0.000 1.046 175 V CA 1.451 63.727 62.300 -0.040 0.000 1.053 175 V CB -0.495 31.348 31.823 0.033 0.000 0.679 175 V HN 0.715 nan 8.190 nan 0.000 0.458 176 F N -1.046 118.968 119.950 0.106 0.000 2.584 176 F HA 0.550 5.077 4.527 0.000 0.000 0.328 176 F C -1.964 174.029 175.800 0.320 0.000 1.407 176 F CA -2.688 55.423 58.000 0.186 0.000 1.145 176 F CB 0.117 39.224 39.000 0.179 0.000 1.440 176 F HN -0.060 nan 8.300 nan 0.000 0.580 177 P HA -0.143 nan 4.420 nan 0.000 0.220 177 P C 0.498 178.054 177.300 0.427 0.000 1.148 177 P CA 1.320 64.546 63.100 0.209 0.000 0.803 177 P CB 0.383 32.111 31.700 0.048 0.000 0.782 178 D N -0.368 120.252 120.400 0.367 0.000 2.363 178 D HA 0.109 4.749 4.640 0.000 0.000 0.220 178 D C 1.497 178.080 176.300 0.472 0.000 0.994 178 D CA 1.141 55.349 54.000 0.346 0.000 0.890 178 D CB -0.103 40.826 40.800 0.216 0.000 0.906 178 D HN 0.208 nan 8.370 nan 0.000 0.530 179 G N 0.130 109.248 108.800 0.529 0.000 2.660 179 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 179 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 179 G C -0.822 174.130 174.900 0.086 0.000 1.345 179 G CA -0.262 45.030 45.100 0.320 0.000 0.877 179 G HN 0.338 nan 8.290 nan 0.000 0.549 180 V N 1.124 120.911 119.914 -0.212 0.000 2.444 180 V HA 0.759 4.879 4.120 0.000 0.000 0.294 180 V C 0.959 176.697 176.094 -0.594 0.000 1.022 180 V CA 0.683 62.756 62.300 -0.377 0.000 0.850 180 V CB 1.121 32.727 31.823 -0.361 0.000 0.992 180 V HN 2.096 nan 8.190 nan 0.000 0.426 181 G N 5.758 114.117 108.800 -0.735 0.000 2.415 181 G HA2 0.553 4.513 3.960 0.000 0.000 0.269 181 G HA3 0.553 4.513 3.960 0.000 0.000 0.269 181 G C -0.788 173.899 174.900 -0.355 0.000 1.209 181 G CA -0.361 44.366 45.100 -0.620 0.000 0.835 181 G HN 0.875 nan 8.290 nan 0.000 0.534 182 I N 2.192 122.592 120.570 -0.284 0.000 2.447 182 I HA 0.418 4.588 4.170 0.000 0.000 0.287 182 I C -0.333 175.677 176.117 -0.179 0.000 1.023 182 I CA -0.940 60.196 61.300 -0.272 0.000 1.083 182 I CB 1.312 39.090 38.000 -0.370 0.000 1.245 182 I HN 0.260 nan 8.210 nan 0.000 0.434 183 L N 8.533 129.663 121.223 -0.155 0.000 2.456 183 L HA 0.515 4.855 4.340 0.000 0.000 0.257 183 L C -1.989 174.782 176.870 -0.165 0.000 1.162 183 L CA -1.685 53.066 54.840 -0.150 0.000 0.808 183 L CB 0.618 42.568 42.059 -0.182 0.000 1.136 183 L HN 0.440 nan 8.230 nan 0.000 0.466 184 P HA -0.100 nan 4.420 nan 0.000 0.273 184 P C -0.934 176.303 177.300 -0.104 0.000 1.250 184 P CA -0.501 62.549 63.100 -0.084 0.000 0.793 184 P CB 0.383 32.062 31.700 -0.035 0.000 1.011 185 W N 2.370 123.564 121.300 -0.178 0.000 2.257 185 W HA 0.174 4.834 4.660 0.000 0.000 0.337 185 W C -0.431 175.989 176.519 -0.164 0.000 1.321 185 W CA 0.667 57.925 57.345 -0.145 0.000 1.267 185 W CB 0.056 29.551 29.460 0.059 0.000 1.187 185 W HN 0.219 nan 8.180 nan 0.000 0.565 186 M N 4.989 123.946 119.600 -1.072 0.000 2.618 186 M HA 0.261 4.741 4.480 0.000 0.000 0.281 186 M C -0.856 174.466 176.300 -1.630 0.000 1.267 186 M CA -1.347 53.341 55.300 -1.020 0.000 0.845 186 M CB 1.726 33.873 32.600 -0.755 0.000 1.732 186 M HN -0.073 nan 8.290 nan 0.000 0.461 187 V N 2.912 122.255 119.914 -0.952 0.000 2.479 187 V HA 0.161 4.281 4.120 0.000 0.000 0.281 187 V C -2.122 173.667 176.094 -0.509 0.000 1.031 187 V CA -1.058 60.865 62.300 -0.629 0.000 1.038 187 V CB 0.033 31.737 31.823 -0.199 0.000 0.981 187 V HN 0.574 nan 8.190 nan 0.000 0.478 188 P HA 0.223 nan 4.420 nan 0.000 0.269 188 P C 0.879 178.123 177.300 -0.093 0.000 1.215 188 P CA 0.884 63.866 63.100 -0.197 0.000 0.780 188 P CB 0.564 32.321 31.700 0.096 0.000 0.898 189 G N 0.080 108.862 108.800 -0.031 0.000 2.153 189 G HA2 -0.192 3.768 3.960 0.000 0.000 0.252 189 G HA3 -0.192 3.768 3.960 0.000 0.000 0.252 189 G C 0.226 175.104 174.900 -0.037 0.000 0.994 189 G CA 0.452 45.560 45.100 0.013 0.000 0.698 189 G HN 0.857 nan 8.290 nan 0.000 0.521 190 T N -3.073 111.422 114.554 -0.098 0.000 2.945 190 T HA 0.605 4.955 4.350 0.000 0.000 0.286 190 T C 0.998 175.641 174.700 -0.095 0.000 1.025 190 T CA 0.121 62.161 62.100 -0.100 0.000 1.039 190 T CB 1.839 70.623 68.868 -0.139 0.000 1.068 190 T HN -0.105 nan 8.240 nan 0.000 0.497 191 D N 1.067 121.423 120.400 -0.073 0.000 2.133 191 D HA -0.132 4.508 4.640 0.000 0.000 0.195 191 D C 2.312 178.558 176.300 -0.090 0.000 0.997 191 D CA 1.751 55.713 54.000 -0.063 0.000 0.840 191 D CB -0.691 40.081 40.800 -0.046 0.000 0.947 191 D HN 0.745 nan 8.370 nan 0.000 0.452 192 A N 1.132 123.883 122.820 -0.115 0.000 1.858 192 A HA -0.142 4.178 4.320 0.000 0.000 0.216 192 A C 2.352 179.815 177.584 -0.202 0.000 1.190 192 A CA 0.991 52.944 52.037 -0.141 0.000 0.617 192 A CB -0.825 18.089 19.000 -0.144 0.000 0.827 192 A HN 0.259 nan 8.150 nan 0.000 0.443 193 I N -0.635 119.765 120.570 -0.284 0.000 2.394 193 I HA -0.124 4.046 4.170 0.000 0.000 0.251 193 I C 2.330 178.275 176.117 -0.287 0.000 1.136 193 I CA 1.188 62.228 61.300 -0.434 0.000 1.425 193 I CB -0.321 37.236 38.000 -0.738 0.000 1.079 193 I HN 0.358 nan 8.210 nan 0.000 0.425 194 G N -0.189 108.505 108.800 -0.177 0.000 2.421 194 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 194 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 194 G C 1.491 176.326 174.900 -0.107 0.000 1.171 194 G CA 0.561 45.595 45.100 -0.110 0.000 0.775 194 G HN 0.432 nan 8.290 nan 0.000 0.543 195 Q N 0.131 119.874 119.800 -0.095 0.000 2.119 195 Q HA 0.103 4.443 4.340 0.000 0.000 0.201 195 Q C 2.980 178.928 176.000 -0.088 0.000 0.972 195 Q CA 1.134 56.893 55.803 -0.074 0.000 0.847 195 Q CB -0.228 28.474 28.738 -0.061 0.000 0.903 195 Q HN 0.467 nan 8.270 nan 0.000 0.433 196 A N 0.387 123.135 122.820 -0.121 0.000 1.933 196 A HA -0.177 4.143 4.320 0.000 0.000 0.218 196 A C 2.206 179.726 177.584 -0.107 0.000 1.175 196 A CA 1.831 53.795 52.037 -0.122 0.000 0.628 196 A CB -0.810 18.086 19.000 -0.174 0.000 0.814 196 A HN 0.308 nan 8.150 nan 0.000 0.444 197 T N 0.274 114.753 114.554 -0.125 0.000 2.777 197 T HA 0.010 4.360 4.350 0.000 0.000 0.266 197 T C 2.244 176.867 174.700 -0.128 0.000 1.040 197 T CA 1.498 63.518 62.100 -0.134 0.000 1.141 197 T CB -0.450 68.256 68.868 -0.270 0.000 0.868 197 T HN 0.589 nan 8.240 nan 0.000 0.444 198 A N 2.181 124.934 122.820 -0.112 0.000 1.933 198 A HA -0.211 4.109 4.320 0.000 0.000 0.218 198 A C 2.313 179.870 177.584 -0.045 0.000 1.175 198 A CA 1.835 53.831 52.037 -0.069 0.000 0.628 198 A CB -0.661 18.315 19.000 -0.040 0.000 0.814 198 A HN 0.758 nan 8.150 nan 0.000 0.444 199 Q N -1.144 118.629 119.800 -0.044 0.000 2.172 199 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 199 Q C 1.443 177.431 176.000 -0.021 0.000 0.964 199 Q CA 1.073 56.857 55.803 -0.032 0.000 0.855 199 Q CB -0.297 28.422 28.738 -0.032 0.000 0.918 199 Q HN 0.554 nan 8.270 nan 0.000 0.444 200 E N 0.872 121.067 120.200 -0.009 0.000 2.150 200 E HA -0.070 4.280 4.350 0.000 0.000 0.193 200 E C 1.947 178.584 176.600 0.061 0.000 0.985 200 E CA 0.836 57.273 56.400 0.061 0.000 0.814 200 E CB -0.054 29.680 29.700 0.055 0.000 0.752 200 E HN 0.444 nan 8.360 nan 0.000 0.466 201 M N 0.620 120.219 119.600 -0.002 0.000 2.460 201 M HA -0.112 4.368 4.480 0.000 0.000 0.263 201 M C 1.839 178.121 176.300 -0.030 0.000 1.071 201 M CA 1.078 56.371 55.300 -0.012 0.000 1.096 201 M CB -0.603 31.974 32.600 -0.038 0.000 1.408 201 M HN 0.119 nan 8.290 nan 0.000 0.463 202 Q N 0.031 119.804 119.800 -0.044 0.000 2.226 202 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 202 Q C 1.299 177.232 176.000 -0.112 0.000 0.975 202 Q CA 1.178 56.946 55.803 -0.058 0.000 0.866 202 Q CB 0.055 28.763 28.738 -0.049 0.000 0.915 202 Q HN 0.512 nan 8.270 nan 0.000 0.440 203 K N -1.231 119.034 120.400 -0.224 0.000 2.412 203 K HA 0.173 4.493 4.320 0.000 0.000 0.202 203 K C -0.515 175.696 176.600 -0.648 0.000 1.102 203 K CA 0.105 56.116 56.287 -0.460 0.000 1.027 203 K CB 0.932 33.032 32.500 -0.666 0.000 0.931 203 K HN 0.150 nan 8.250 nan 0.000 0.557 204 H N -1.543 117.531 119.070 0.007 0.000 2.930 204 H HA 0.126 4.682 4.556 0.000 0.000 0.371 204 H C 0.297 175.623 175.328 -0.004 0.000 1.169 204 H CA -0.706 55.349 56.048 0.011 0.000 1.157 204 H CB 1.958 31.708 29.762 -0.021 0.000 1.789 204 H HN -0.058 nan 8.280 nan 0.000 0.547 205 S N 1.329 117.108 115.700 0.133 0.000 2.528 205 S HA 0.189 4.659 4.470 0.000 0.000 0.219 205 S C 0.248 174.845 174.600 -0.004 0.000 0.985 205 S CA 0.017 58.253 58.200 0.060 0.000 0.914 205 S CB 0.146 63.393 63.200 0.079 0.000 0.776 205 S HN 0.351 nan 8.310 nan 0.000 0.526 206 L N 1.760 122.960 121.223 -0.038 0.000 2.365 206 L HA 0.696 5.036 4.340 0.000 0.000 0.273 206 L C -1.302 175.471 176.870 -0.161 0.000 1.000 206 L CA -0.840 53.905 54.840 -0.159 0.000 0.819 206 L CB 2.333 44.195 42.059 -0.327 0.000 1.284 206 L HN -0.028 nan 8.230 nan 0.000 0.418 207 V N 4.140 123.951 119.914 -0.172 0.000 2.638 207 V HA 0.455 4.575 4.120 0.000 0.000 0.306 207 V C -0.307 175.656 176.094 -0.218 0.000 1.052 207 V CA -0.507 61.685 62.300 -0.179 0.000 0.885 207 V CB 2.261 34.009 31.823 -0.125 0.000 0.999 207 V HN 0.516 nan 8.190 nan 0.000 0.424 208 L N 3.353 124.432 121.223 -0.240 0.000 2.309 208 L HA 0.505 4.845 4.340 0.000 0.000 0.282 208 L C -1.141 175.721 176.870 -0.013 0.000 1.036 208 L CA -0.349 54.345 54.840 -0.243 0.000 0.806 208 L CB 1.669 43.446 42.059 -0.471 0.000 1.220 208 L HN 0.598 nan 8.230 nan 0.000 0.429 209 W N 4.117 125.258 121.300 -0.266 0.000 2.282 209 W HA 0.384 5.044 4.660 0.000 0.000 0.322 209 W C -2.125 174.231 176.519 -0.272 0.000 1.011 209 W CA -3.099 54.076 57.345 -0.283 0.000 1.392 209 W CB 0.217 29.490 29.460 -0.313 0.000 1.215 209 W HN 0.168 nan 8.180 nan 0.000 0.394 210 P HA -0.057 nan 4.420 nan 0.000 0.265 210 P C -0.087 176.941 177.300 -0.452 0.000 1.187 210 P CA 0.556 63.266 63.100 -0.650 0.000 0.766 210 P CB 0.141 31.168 31.700 -1.123 0.000 0.820 211 F N -1.534 118.384 119.950 -0.054 0.000 3.057 211 F HA -0.298 4.229 4.527 -0.000 0.000 0.287 211 F C 1.007 176.950 175.800 0.238 0.000 0.834 211 F CA 1.006 58.993 58.000 -0.022 0.000 1.147 211 F CB -2.287 36.686 39.000 -0.044 0.000 1.245 211 F HN 0.624 nan 8.300 nan 0.000 0.509 212 H N -1.826 117.354 119.070 0.184 0.000 2.102 212 H HA 0.535 5.091 4.556 0.000 0.000 0.135 212 H C 1.183 176.535 175.328 0.039 0.000 1.141 212 H CA 0.371 56.499 56.048 0.132 0.000 1.136 212 H CB 1.096 31.020 29.762 0.269 0.000 0.745 212 H HN 0.256 nan 8.280 nan 0.000 0.269 213 G N 0.803 109.772 108.800 0.281 0.000 2.392 213 G HA2 0.345 4.305 3.960 0.000 0.000 0.260 213 G HA3 0.345 4.305 3.960 0.000 0.000 0.260 213 G C -1.969 172.883 174.900 -0.080 0.000 1.226 213 G CA 0.069 45.228 45.100 0.099 0.000 0.913 213 G HN 0.446 nan 8.290 nan 0.000 0.483 214 V N -0.418 119.373 119.914 -0.205 0.000 2.925 214 V HA 0.861 4.981 4.120 0.000 0.000 0.311 214 V C -1.646 174.246 176.094 -0.337 0.000 1.104 214 V CA -0.945 61.180 62.300 -0.292 0.000 0.954 214 V CB 1.827 33.440 31.823 -0.351 0.000 1.022 214 V HN 0.688 nan 8.190 nan 0.000 0.427 215 F N 3.161 122.821 119.950 -0.484 0.000 2.495 215 F HA 0.887 5.414 4.527 0.000 0.000 0.327 215 F C 0.697 176.310 175.800 -0.312 0.000 1.103 215 F CA -0.108 57.638 58.000 -0.425 0.000 0.949 215 F CB 2.412 41.087 39.000 -0.542 0.000 1.142 215 F HN 0.669 nan 8.300 nan 0.000 0.457 216 G N 0.605 109.332 108.800 -0.123 0.000 2.563 216 G HA2 0.538 4.498 3.960 0.000 0.000 0.302 216 G HA3 0.538 4.498 3.960 0.000 0.000 0.302 216 G C -1.732 173.141 174.900 -0.045 0.000 1.301 216 G CA -0.762 44.282 45.100 -0.093 0.000 0.965 216 G HN 0.606 nan 8.290 nan 0.000 0.480 217 S N -0.758 114.929 115.700 -0.021 0.000 2.526 217 S HA 0.919 5.389 4.470 0.000 0.000 0.293 217 S C 0.029 174.651 174.600 0.036 0.000 1.092 217 S CA 0.153 58.350 58.200 -0.004 0.000 0.980 217 S CB 1.618 64.805 63.200 -0.021 0.000 1.048 217 S HN 1.732 nan 8.310 nan 0.000 0.483 218 G N 2.796 111.633 108.800 0.062 0.000 2.559 218 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 218 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 218 G C -2.997 171.962 174.900 0.099 0.000 1.424 218 G CA -0.940 44.209 45.100 0.082 0.000 0.786 218 G HN 0.418 nan 8.290 nan 0.000 0.485 219 P HA 0.111 nan 4.420 nan 0.000 0.222 219 P C 0.932 178.296 177.300 0.106 0.000 1.153 219 P CA 1.337 64.490 63.100 0.089 0.000 0.798 219 P CB 0.246 31.984 31.700 0.063 0.000 0.796 220 T N -4.982 109.641 114.554 0.116 0.000 2.883 220 T HA 0.418 4.768 4.350 0.000 0.000 0.296 220 T C 0.952 175.755 174.700 0.171 0.000 1.117 220 T CA -0.837 61.345 62.100 0.137 0.000 1.006 220 T CB 0.762 69.683 68.868 0.089 0.000 1.191 220 T HN -0.231 nan 8.240 nan 0.000 0.508 221 L N 0.360 121.705 121.223 0.203 0.000 1.989 221 L HA -0.098 4.242 4.340 0.000 0.000 0.211 221 L C 2.396 179.393 176.870 0.211 0.000 1.071 221 L CA 1.724 56.692 54.840 0.214 0.000 0.749 221 L CB -0.567 41.618 42.059 0.210 0.000 0.890 221 L HN 0.711 nan 8.230 nan 0.000 0.431 222 D N -0.216 120.278 120.400 0.157 0.000 2.097 222 D HA -0.189 4.451 4.640 0.000 0.000 0.195 222 D C 2.180 178.593 176.300 0.189 0.000 0.989 222 D CA 1.147 55.235 54.000 0.146 0.000 0.827 222 D CB -0.069 40.779 40.800 0.080 0.000 0.966 222 D HN 0.338 nan 8.370 nan 0.000 0.456 223 E N -0.323 119.966 120.200 0.149 0.000 2.085 223 E HA -0.128 4.222 4.350 0.000 0.000 0.194 223 E C 1.944 178.640 176.600 0.159 0.000 0.994 223 E CA 1.318 57.801 56.400 0.138 0.000 0.801 223 E CB 0.082 29.844 29.700 0.104 0.000 0.743 223 E HN 0.253 nan 8.360 nan 0.000 0.453 224 T N 0.600 115.257 114.554 0.171 0.000 2.770 224 T HA -0.127 4.223 4.350 0.000 0.000 0.263 224 T C 1.516 176.319 174.700 0.171 0.000 1.039 224 T CA 0.829 63.017 62.100 0.147 0.000 1.142 224 T CB -0.436 68.517 68.868 0.141 0.000 0.868 224 T HN 0.179 nan 8.240 nan 0.000 0.435 225 F N 2.104 122.123 119.950 0.115 0.000 2.095 225 F HA -0.058 4.469 4.527 0.000 0.000 0.298 225 F C 2.453 178.349 175.800 0.160 0.000 1.104 225 F CA 1.539 59.634 58.000 0.159 0.000 1.232 225 F CB -0.635 38.467 39.000 0.169 0.000 0.987 225 F HN 0.203 nan 8.300 nan 0.000 0.475 226 G N 0.201 109.248 108.800 0.412 0.000 2.432 226 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 226 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 226 G C 1.520 176.521 174.900 0.168 0.000 1.135 226 G CA 0.890 46.169 45.100 0.298 0.000 0.767 226 G HN 0.429 nan 8.290 nan 0.000 0.550 227 L N 0.763 122.062 121.223 0.126 0.000 1.989 227 L HA 0.021 4.361 4.340 0.000 0.000 0.211 227 L C 2.670 179.533 176.870 -0.011 0.000 1.071 227 L CA 1.553 56.449 54.840 0.092 0.000 0.749 227 L CB -0.473 41.627 42.059 0.069 0.000 0.890 227 L HN 0.254 nan 8.230 nan 0.000 0.431 228 I N -0.385 120.115 120.570 -0.117 0.000 2.226 228 I HA -0.270 3.900 4.170 0.000 0.000 0.245 228 I C 2.196 178.147 176.117 -0.276 0.000 1.100 228 I CA 1.566 62.689 61.300 -0.294 0.000 1.374 228 I CB -0.507 37.226 38.000 -0.445 0.000 1.057 228 I HN 0.354 nan 8.210 nan 0.000 0.413 229 D N 0.474 120.801 120.400 -0.123 0.000 2.149 229 D HA -0.158 4.482 4.640 0.000 0.000 0.198 229 D C 2.113 178.483 176.300 0.117 0.000 0.990 229 D CA 1.481 55.549 54.000 0.114 0.000 0.839 229 D CB 0.040 41.005 40.800 0.276 0.000 0.948 229 D HN 0.198 nan 8.370 nan 0.000 0.460 230 T N -0.338 114.289 114.554 0.122 0.000 2.701 230 T HA -0.086 4.264 4.350 0.000 0.000 0.263 230 T C 1.948 176.771 174.700 0.205 0.000 1.040 230 T CA 1.655 63.863 62.100 0.180 0.000 1.147 230 T CB -0.507 68.506 68.868 0.242 0.000 0.865 230 T HN 0.230 nan 8.240 nan 0.000 0.426 231 A N 1.442 124.344 122.820 0.136 0.000 1.902 231 A HA -0.136 4.184 4.320 0.000 0.000 0.217 231 A C 2.203 179.787 177.584 0.001 0.000 1.181 231 A CA 2.050 54.107 52.037 0.034 0.000 0.623 231 A CB -0.588 18.211 19.000 -0.335 0.000 0.818 231 A HN 0.487 nan 8.150 nan 0.000 0.443 232 E N 0.153 120.307 120.200 -0.077 0.000 2.150 232 E HA -0.174 4.176 4.350 0.000 0.000 0.193 232 E C 1.905 178.535 176.600 0.050 0.000 0.985 232 E CA 1.673 58.028 56.400 -0.075 0.000 0.814 232 E CB -0.153 29.410 29.700 -0.227 0.000 0.752 232 E HN 0.439 nan 8.360 nan 0.000 0.466 233 K N 0.091 120.547 120.400 0.093 0.000 2.026 233 K HA -0.031 4.289 4.320 0.000 0.000 0.208 233 K C 2.231 178.876 176.600 0.076 0.000 1.048 233 K CA 1.693 58.040 56.287 0.101 0.000 0.929 233 K CB -0.980 31.588 32.500 0.113 0.000 0.713 233 K HN 0.097 nan 8.250 nan 0.000 0.439 234 S N -0.400 115.358 115.700 0.096 0.000 2.370 234 S HA -0.128 4.342 4.470 0.000 0.000 0.226 234 S C 1.968 176.593 174.600 0.040 0.000 1.033 234 S CA 1.460 59.712 58.200 0.086 0.000 1.011 234 S CB -0.634 62.666 63.200 0.167 0.000 0.852 234 S HN 0.466 nan 8.310 nan 0.000 0.457 235 A N 0.883 123.733 122.820 0.051 0.000 1.908 235 A HA -0.192 4.128 4.320 0.000 0.000 0.218 235 A C 2.177 179.763 177.584 0.004 0.000 1.181 235 A CA 1.928 53.984 52.037 0.032 0.000 0.627 235 A CB -0.971 18.061 19.000 0.054 0.000 0.818 235 A HN 0.751 nan 8.150 nan 0.000 0.445 236 Q N -0.241 119.573 119.800 0.023 0.000 2.084 236 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 236 Q C 1.995 177.983 176.000 -0.020 0.000 0.978 236 Q CA 2.039 57.854 55.803 0.020 0.000 0.844 236 Q CB -0.235 28.535 28.738 0.052 0.000 0.898 236 Q HN 0.417 nan 8.270 nan 0.000 0.426 237 V N 1.242 121.139 119.914 -0.028 0.000 2.287 237 V HA -0.304 3.816 4.120 0.000 0.000 0.248 237 V C 2.406 178.407 176.094 -0.154 0.000 1.053 237 V CA 1.718 63.981 62.300 -0.061 0.000 1.027 237 V CB -0.584 31.217 31.823 -0.038 0.000 0.646 237 V HN 0.400 nan 8.190 nan 0.000 0.447 238 L N -0.522 120.566 121.223 -0.226 0.000 2.046 238 L HA -0.165 4.175 4.340 0.000 0.000 0.208 238 L C 2.492 178.996 176.870 -0.610 0.000 1.077 238 L CA 1.188 55.698 54.840 -0.550 0.000 0.747 238 L CB -0.705 41.028 42.059 -0.542 0.000 0.896 238 L HN 0.198 nan 8.230 nan 0.000 0.432 239 V N -0.016 119.753 119.914 -0.242 0.000 2.332 239 V HA -0.310 3.810 4.120 0.000 0.000 0.248 239 V C 2.500 178.562 176.094 -0.054 0.000 1.055 239 V CA 1.817 64.076 62.300 -0.069 0.000 1.038 239 V CB -0.534 31.301 31.823 0.019 0.000 0.651 239 V HN 0.430 nan 8.190 nan 0.000 0.450 240 K N -0.370 119.987 120.400 -0.072 0.000 2.026 240 K HA -0.148 4.172 4.320 0.000 0.000 0.208 240 K C 2.077 178.650 176.600 -0.046 0.000 1.048 240 K CA 1.544 57.807 56.287 -0.040 0.000 0.929 240 K CB -0.495 31.985 32.500 -0.034 0.000 0.713 240 K HN 0.317 nan 8.250 nan 0.000 0.439 241 V N 0.852 120.694 119.914 -0.119 0.000 2.287 241 V HA -0.277 3.843 4.120 0.000 0.000 0.248 241 V C 2.011 178.125 176.094 0.033 0.000 1.053 241 V CA 1.737 63.985 62.300 -0.086 0.000 1.027 241 V CB -0.641 31.082 31.823 -0.167 0.000 0.646 241 V HN 0.324 nan 8.190 nan 0.000 0.447 242 Y N 0.048 120.349 120.300 0.003 0.000 2.224 242 Y HA -0.197 4.354 4.550 0.000 0.000 0.289 242 Y C 2.819 178.720 175.900 0.003 0.000 1.146 242 Y CA 0.882 58.981 58.100 -0.001 0.000 1.182 242 Y CB -0.309 38.148 38.460 -0.005 0.000 0.983 242 Y HN 0.201 nan 8.280 nan 0.000 0.524 243 S N 0.090 115.877 115.700 0.145 0.000 2.442 243 S HA -0.141 4.329 4.470 0.000 0.000 0.236 243 S C 1.541 176.176 174.600 0.059 0.000 1.007 243 S CA 1.069 59.319 58.200 0.083 0.000 0.965 243 S CB -0.235 62.997 63.200 0.054 0.000 0.773 243 S HN 0.429 nan 8.310 nan 0.000 0.504 244 M N 0.231 119.865 119.600 0.057 0.000 2.494 244 M HA 0.213 4.693 4.480 0.000 0.000 0.232 244 M C 1.390 177.719 176.300 0.048 0.000 1.137 244 M CA 0.322 55.647 55.300 0.041 0.000 1.012 244 M CB 0.468 33.085 32.600 0.028 0.000 1.567 244 M HN 0.465 nan 8.290 nan 0.000 0.486 245 G N 0.231 109.072 108.800 0.067 0.000 2.184 245 G HA2 -0.033 3.927 3.960 0.000 0.000 0.206 245 G HA3 -0.033 3.927 3.960 0.000 0.000 0.206 245 G C 0.372 175.317 174.900 0.076 0.000 0.995 245 G CA -0.291 44.844 45.100 0.058 0.000 0.651 245 G HN 0.895 nan 8.290 nan 0.000 0.511 246 G N -0.919 107.956 108.800 0.125 0.000 2.603 246 G HA2 0.240 4.200 3.960 0.000 0.000 0.686 246 G HA3 0.240 4.200 3.960 0.000 0.000 0.686 246 G C -0.109 174.861 174.900 0.116 0.000 1.286 246 G CA -0.113 45.088 45.100 0.170 0.000 0.871 246 G HN 1.028 nan 8.290 nan 0.000 0.568 247 M N 0.942 120.617 119.600 0.125 0.000 2.217 247 M HA 0.239 4.719 4.480 0.000 0.000 0.352 247 M C 1.643 177.975 176.300 0.054 0.000 1.376 247 M CA 0.119 55.466 55.300 0.078 0.000 1.107 247 M CB 1.248 33.899 32.600 0.085 0.000 1.723 247 M HN 0.695 nan 8.290 nan 0.000 0.461 248 K N 2.575 122.998 120.400 0.039 0.000 2.211 248 K HA 0.006 4.326 4.320 0.000 0.000 0.201 248 K C 0.216 176.833 176.600 0.028 0.000 1.052 248 K CA 0.904 57.208 56.287 0.030 0.000 0.973 248 K CB 0.620 33.134 32.500 0.024 0.000 0.766 248 K HN 0.766 nan 8.250 nan 0.000 0.466 249 Q N -0.585 119.232 119.800 0.028 0.000 2.534 249 Q HA 0.332 4.672 4.340 0.000 0.000 0.290 249 Q C -1.154 174.864 176.000 0.031 0.000 0.991 249 Q CA -0.806 55.014 55.803 0.027 0.000 0.783 249 Q CB 1.999 30.750 28.738 0.022 0.000 1.470 249 Q HN -0.009 nan 8.270 nan 0.000 0.406 250 T N -0.598 113.976 114.554 0.032 0.000 2.693 250 T HA 0.510 4.860 4.350 0.000 0.000 0.304 250 T C -1.089 173.634 174.700 0.037 0.000 1.471 250 T CA -0.713 61.409 62.100 0.037 0.000 0.993 250 T CB 1.067 69.965 68.868 0.050 0.000 1.554 250 T HN 0.545 nan 8.240 nan 0.000 0.496 251 I N 3.458 124.054 120.570 0.043 0.000 2.533 251 I HA 0.235 4.405 4.170 0.000 0.000 0.284 251 I C 1.186 177.333 176.117 0.051 0.000 1.109 251 I CA -0.201 61.123 61.300 0.041 0.000 1.412 251 I CB 0.920 38.945 38.000 0.041 0.000 1.396 251 I HN 0.650 nan 8.210 nan 0.000 0.543 252 S N 6.422 122.146 115.700 0.039 0.000 2.632 252 S HA 0.272 4.742 4.470 0.000 0.000 0.267 252 S C 1.153 175.782 174.600 0.048 0.000 1.276 252 S CA -0.674 57.551 58.200 0.043 0.000 0.998 252 S CB 1.636 64.855 63.200 0.030 0.000 0.953 252 S HN 0.736 nan 8.310 nan 0.000 0.547 253 R N 0.577 121.110 120.500 0.055 0.000 2.083 253 R HA -0.175 4.165 4.340 0.000 0.000 0.237 253 R C 2.262 178.581 176.300 0.032 0.000 1.137 253 R CA 1.975 58.111 56.100 0.059 0.000 0.951 253 R CB -0.618 29.720 30.300 0.062 0.000 0.851 253 R HN 0.955 nan 8.270 nan 0.000 0.434 254 E N 0.359 120.574 120.200 0.024 0.000 2.070 254 E HA -0.250 4.100 4.350 0.000 0.000 0.197 254 E C 1.643 178.244 176.600 0.002 0.000 1.004 254 E CA 1.876 58.283 56.400 0.012 0.000 0.805 254 E CB 0.029 29.736 29.700 0.012 0.000 0.744 254 E HN 0.494 nan 8.360 nan 0.000 0.451 255 E N 0.159 120.361 120.200 0.004 0.000 2.106 255 E HA -0.149 4.201 4.350 0.000 0.000 0.192 255 E C 2.303 178.888 176.600 -0.025 0.000 0.984 255 E CA 0.853 57.250 56.400 -0.005 0.000 0.806 255 E CB -0.027 29.675 29.700 0.003 0.000 0.750 255 E HN 0.311 nan 8.360 nan 0.000 0.458 256 L N 0.689 121.892 121.223 -0.033 0.000 2.046 256 L HA -0.195 4.145 4.340 0.000 0.000 0.208 256 L C 2.398 179.203 176.870 -0.108 0.000 1.077 256 L CA 0.947 55.727 54.840 -0.099 0.000 0.747 256 L CB -0.346 41.661 42.059 -0.087 0.000 0.896 256 L HN 0.171 nan 8.230 nan 0.000 0.432 257 I N -0.159 120.378 120.570 -0.054 0.000 2.179 257 I HA -0.294 3.876 4.170 0.000 0.000 0.242 257 I C 2.799 178.892 176.117 -0.040 0.000 1.088 257 I CA 1.245 62.520 61.300 -0.043 0.000 1.357 257 I CB -0.453 37.539 38.000 -0.014 0.000 1.051 257 I HN 0.205 nan 8.210 nan 0.000 0.409 258 A N 0.527 123.329 122.820 -0.031 0.000 1.933 258 A HA -0.213 4.107 4.320 0.000 0.000 0.218 258 A C 2.237 179.807 177.584 -0.023 0.000 1.175 258 A CA 1.458 53.478 52.037 -0.028 0.000 0.628 258 A CB -0.754 18.233 19.000 -0.021 0.000 0.814 258 A HN 0.375 nan 8.150 nan 0.000 0.444 259 L N 0.126 121.341 121.223 -0.012 0.000 2.017 259 L HA -0.037 4.303 4.340 0.000 0.000 0.208 259 L C 2.441 179.356 176.870 0.076 0.000 1.073 259 L CA 2.369 57.239 54.840 0.050 0.000 0.745 259 L CB -1.144 40.904 42.059 -0.019 0.000 0.894 259 L HN 0.306 nan 8.230 nan 0.000 0.432 260 G N -0.927 107.852 108.800 -0.036 0.000 2.418 260 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 260 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 260 G C 1.695 176.593 174.900 -0.003 0.000 1.158 260 G CA 0.840 45.915 45.100 -0.041 0.000 0.771 260 G HN 0.402 nan 8.290 nan 0.000 0.545 261 K N -0.005 120.380 120.400 -0.025 0.000 2.025 261 K HA -0.072 4.248 4.320 0.000 0.000 0.207 261 K C 2.580 179.135 176.600 -0.075 0.000 1.049 261 K CA 1.163 57.427 56.287 -0.039 0.000 0.933 261 K CB -0.123 32.351 32.500 -0.042 0.000 0.714 261 K HN 0.152 nan 8.250 nan 0.000 0.438 262 R N 0.919 121.346 120.500 -0.123 0.000 2.091 262 R HA -0.121 4.219 4.340 0.000 0.000 0.238 262 R C 1.402 177.446 176.300 -0.427 0.000 1.136 262 R CA 1.698 57.611 56.100 -0.311 0.000 0.959 262 R CB -0.504 29.531 30.300 -0.442 0.000 0.856 262 R HN 0.128 nan 8.270 nan 0.000 0.437 263 F N -0.298 119.618 119.950 -0.056 0.000 2.693 263 F HA 0.350 4.877 4.527 0.000 0.000 0.303 263 F C 1.148 176.921 175.800 -0.046 0.000 1.097 263 F CA 0.322 58.291 58.000 -0.052 0.000 1.330 263 F CB 0.629 39.588 39.000 -0.067 0.000 1.067 263 F HN 0.312 nan 8.300 nan 0.000 0.565 264 G N 1.850 110.686 108.800 0.060 0.000 2.333 264 G HA2 -0.171 3.789 3.960 0.000 0.000 0.296 264 G HA3 -0.171 3.789 3.960 0.000 0.000 0.296 264 G C -0.587 174.337 174.900 0.040 0.000 1.059 264 G CA 0.313 45.432 45.100 0.032 0.000 1.050 264 G HN 0.314 nan 8.290 nan 0.000 0.508 265 V N -0.303 119.629 119.914 0.030 0.000 2.962 265 V HA 0.863 4.983 4.120 0.000 0.000 0.313 265 V C 0.471 176.565 176.094 -0.000 0.000 1.099 265 V CA 0.085 62.394 62.300 0.015 0.000 0.971 265 V CB 2.364 34.188 31.823 0.003 0.000 1.028 265 V HN 0.880 nan 8.190 nan 0.000 0.430 266 T N 7.104 121.668 114.554 0.018 0.000 2.723 266 T HA 0.514 4.864 4.350 0.000 0.000 0.297 266 T C -2.630 172.098 174.700 0.046 0.000 0.925 266 T CA -1.418 60.699 62.100 0.028 0.000 1.030 266 T CB 0.930 69.824 68.868 0.043 0.000 0.905 266 T HN 0.537 nan 8.240 nan 0.000 0.502 267 P HA 0.174 nan 4.420 nan 0.000 0.271 267 P C -0.176 177.294 177.300 0.282 0.000 1.216 267 P CA -0.809 62.328 63.100 0.063 0.000 0.771 267 P CB 0.346 31.945 31.700 -0.168 0.000 0.864 268 L N 3.103 124.619 121.223 0.488 0.000 2.706 268 L HA -0.069 4.271 4.340 0.000 0.000 0.282 268 L C 1.418 178.473 176.870 0.308 0.000 1.219 268 L CA 0.611 55.670 54.840 0.366 0.000 0.935 268 L CB -0.587 41.677 42.059 0.342 0.000 1.204 268 L HN 0.558 nan 8.230 nan 0.000 0.491 269 A N 3.397 126.330 122.820 0.187 0.000 1.902 269 A HA -0.183 4.137 4.320 0.000 0.000 0.217 269 A C 2.194 179.856 177.584 0.129 0.000 1.181 269 A CA 1.907 54.031 52.037 0.144 0.000 0.623 269 A CB -0.891 18.166 19.000 0.095 0.000 0.818 269 A HN 1.006 nan 8.150 nan 0.000 0.443 270 S N 0.256 116.018 115.700 0.103 0.000 2.368 270 S HA 0.004 4.474 4.470 0.000 0.000 0.225 270 S C 2.092 176.725 174.600 0.056 0.000 1.030 270 S CA 1.404 59.645 58.200 0.068 0.000 0.999 270 S CB -0.724 62.506 63.200 0.049 0.000 0.844 270 S HN 0.919 nan 8.310 nan 0.000 0.459 271 A N 1.462 124.306 122.820 0.040 0.000 1.930 271 A HA 0.179 4.499 4.320 0.000 0.000 0.217 271 A C 2.206 179.884 177.584 0.156 0.000 1.175 271 A CA 1.347 53.361 52.037 -0.040 0.000 0.627 271 A CB -0.772 17.959 19.000 -0.449 0.000 0.815 271 A HN 0.502 nan 8.150 nan 0.000 0.443 272 L N -0.472 120.934 121.223 0.305 0.000 2.156 272 L HA 0.057 4.397 4.340 0.000 0.000 0.208 272 L C 2.518 179.485 176.870 0.162 0.000 1.095 272 L CA 1.768 56.789 54.840 0.303 0.000 0.770 272 L CB -0.470 41.745 42.059 0.260 0.000 0.914 272 L HN 0.314 nan 8.230 nan 0.000 0.439 273 A N -0.882 122.009 122.820 0.119 0.000 2.119 273 A HA 0.067 4.387 4.320 0.000 0.000 0.217 273 A C 1.337 178.959 177.584 0.064 0.000 1.153 273 A CA 0.302 52.386 52.037 0.079 0.000 0.692 273 A CB -0.654 18.384 19.000 0.063 0.000 0.799 273 A HN 0.385 nan 8.150 nan 0.000 0.458 274 L N 0.000 121.263 121.223 0.066 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.869 54.840 0.048 0.000 0.813 274 L CB 0.000 42.081 42.059 0.037 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502