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 2v2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMGQT DATA SEQUENCE ISAAELIALG 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 Q N 0.144 119.934 119.800 -0.016 0.000 5.280 2 Q HA -0.114 4.226 4.340 0.000 0.000 0.258 2 Q C -0.530 175.459 176.000 -0.019 0.000 0.840 2 Q CA 1.530 57.319 55.803 -0.023 0.000 0.910 2 Q CB -1.491 27.242 28.738 -0.008 0.000 0.615 2 Q HN 0.823 nan 8.270 nan 0.000 1.075 3 N N 0.829 119.531 118.700 0.003 0.000 1.005 3 N HA -0.257 4.483 4.740 0.000 0.000 0.148 3 N C 1.227 176.698 175.510 -0.065 0.000 0.384 3 N CA 1.961 55.028 53.050 0.028 0.000 0.825 3 N CB -0.430 38.056 38.487 -0.003 0.000 1.603 3 N HN 0.401 nan 8.380 nan 0.000 0.721 4 I N 0.776 121.180 120.570 -0.276 0.000 2.439 4 I HA -0.188 3.982 4.170 0.000 0.000 0.251 4 I C 2.585 178.194 176.117 -0.845 0.000 1.139 4 I CA 1.342 62.121 61.300 -0.868 0.000 1.438 4 I CB -0.258 37.163 38.000 -0.966 0.000 1.085 4 I HN 0.611 nan 8.210 nan 0.000 0.427 5 T N -1.869 112.405 114.554 -0.467 0.000 2.929 5 T HA -0.144 4.206 4.350 0.000 0.000 0.271 5 T C 1.558 176.067 174.700 -0.318 0.000 1.085 5 T CA 0.815 62.721 62.100 -0.323 0.000 1.125 5 T CB -0.177 68.642 68.868 -0.080 0.000 0.874 5 T HN 0.326 nan 8.240 nan 0.000 0.494 6 Q N 1.836 121.455 119.800 -0.303 0.000 2.319 6 Q HA 0.241 4.581 4.340 0.000 0.000 0.202 6 Q C 1.014 176.846 176.000 -0.279 0.000 0.896 6 Q CA 0.059 55.731 55.803 -0.218 0.000 0.942 6 Q CB 0.392 29.066 28.738 -0.106 0.000 1.083 6 Q HN 0.806 nan 8.270 nan 0.000 0.510 7 S N 0.336 115.692 115.700 -0.574 0.000 2.576 7 S HA 0.016 4.486 4.470 0.000 0.000 0.272 7 S C 1.270 175.506 174.600 -0.606 0.000 1.352 7 S CA -0.667 57.083 58.200 -0.749 0.000 1.021 7 S CB 0.388 62.491 63.200 -1.828 0.000 0.887 7 S HN 0.554 nan 8.310 nan 0.000 0.542 8 W N 2.462 123.551 121.300 -0.352 0.000 2.342 8 W HA -0.196 4.464 4.660 0.000 0.000 0.297 8 W C 1.382 177.810 176.519 -0.152 0.000 1.213 8 W CA 1.183 58.434 57.345 -0.156 0.000 1.251 8 W CB -1.249 28.218 29.460 0.012 0.000 1.136 8 W HN 0.826 nan 8.180 nan 0.000 0.526 9 F N 0.588 119.910 119.950 -1.046 0.000 2.234 9 F HA 0.065 4.592 4.527 0.000 0.000 0.296 9 F C 2.238 177.750 175.800 -0.480 0.000 1.089 9 F CA 0.889 58.249 58.000 -1.067 0.000 1.343 9 F CB -1.620 36.444 39.000 -1.559 0.000 1.040 9 F HN -0.253 nan 8.300 nan 0.000 0.498 10 V N 0.721 120.165 119.914 -0.784 0.000 2.307 10 V HA -0.217 3.903 4.120 0.000 0.000 0.245 10 V C 2.640 178.584 176.094 -0.251 0.000 1.045 10 V CA 1.785 63.829 62.300 -0.426 0.000 1.024 10 V CB -0.743 30.733 31.823 -0.579 0.000 0.651 10 V HN 0.336 nan 8.190 nan 0.000 0.449 11 Q N 0.341 119.978 119.800 -0.273 0.000 2.096 11 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 11 Q C 2.397 178.362 176.000 -0.058 0.000 0.982 11 Q CA 1.998 57.722 55.803 -0.132 0.000 0.850 11 Q CB -0.905 27.772 28.738 -0.102 0.000 0.901 11 Q HN 0.687 nan 8.270 nan 0.000 0.422 12 G N 0.376 109.168 108.800 -0.014 0.000 2.402 12 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 12 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 12 G C 1.444 176.358 174.900 0.022 0.000 1.162 12 G CA 0.623 45.762 45.100 0.066 0.000 0.777 12 G HN 0.176 nan 8.290 nan 0.000 0.539 13 M N 0.257 119.853 119.600 -0.007 0.000 2.159 13 M HA 0.089 4.569 4.480 0.000 0.000 0.263 13 M C 2.614 178.870 176.300 -0.072 0.000 1.063 13 M CA 0.904 56.189 55.300 -0.025 0.000 1.110 13 M CB -0.833 31.761 32.600 -0.010 0.000 1.374 13 M HN 0.235 nan 8.290 nan 0.000 0.411 14 I N -0.175 120.356 120.570 -0.065 0.000 2.202 14 I HA -0.314 3.856 4.170 0.000 0.000 0.242 14 I C 2.610 178.687 176.117 -0.067 0.000 1.091 14 I CA 1.223 62.483 61.300 -0.067 0.000 1.368 14 I CB -0.432 37.536 38.000 -0.054 0.000 1.058 14 I HN 0.309 nan 8.210 nan 0.000 0.410 15 K N 1.179 121.541 120.400 -0.063 0.000 2.026 15 K HA -0.206 4.114 4.320 0.000 0.000 0.208 15 K C 2.209 178.736 176.600 -0.122 0.000 1.048 15 K CA 1.622 57.858 56.287 -0.084 0.000 0.929 15 K CB -0.120 32.330 32.500 -0.083 0.000 0.713 15 K HN 0.302 nan 8.250 nan 0.000 0.439 16 A N 0.686 123.450 122.820 -0.095 0.000 1.873 16 A HA -0.157 4.163 4.320 0.000 0.000 0.215 16 A C 2.211 179.812 177.584 0.028 0.000 1.186 16 A CA 2.350 54.358 52.037 -0.048 0.000 0.616 16 A CB -1.187 17.859 19.000 0.077 0.000 0.823 16 A HN 0.630 nan 8.150 nan 0.000 0.442 17 T N -3.124 111.343 114.554 -0.145 0.000 2.821 17 T HA -0.117 4.233 4.350 0.000 0.000 0.267 17 T C 1.806 176.545 174.700 0.064 0.000 1.046 17 T CA 1.999 63.891 62.100 -0.346 0.000 1.139 17 T CB -0.984 67.427 68.868 -0.762 0.000 0.871 17 T HN 0.325 nan 8.240 nan 0.000 0.454 18 T N 2.032 116.613 114.554 0.045 0.000 2.737 18 T HA -0.083 4.267 4.350 0.000 0.000 0.265 18 T C 1.715 176.517 174.700 0.171 0.000 1.038 18 T CA 1.450 63.637 62.100 0.145 0.000 1.144 18 T CB -0.583 68.322 68.868 0.062 0.000 0.866 18 T HN 0.387 nan 8.240 nan 0.000 0.434 19 D N 1.412 121.837 120.400 0.041 0.000 2.117 19 D HA -0.018 4.623 4.640 0.000 0.000 0.197 19 D C 2.343 178.697 176.300 0.091 0.000 0.987 19 D CA 1.256 55.239 54.000 -0.029 0.000 0.829 19 D CB -0.481 40.107 40.800 -0.354 0.000 0.961 19 D HN 0.402 nan 8.370 nan 0.000 0.460 20 A N 1.004 124.024 122.820 0.334 0.000 1.898 20 A HA -0.162 4.158 4.320 0.000 0.000 0.216 20 A C 2.155 179.828 177.584 0.149 0.000 1.181 20 A CA 1.246 53.461 52.037 0.297 0.000 0.620 20 A CB -1.233 18.193 19.000 0.710 0.000 0.819 20 A HN 0.514 nan 8.150 nan 0.000 0.442 21 W N 0.815 122.215 121.300 0.167 0.000 2.318 21 W HA -0.224 4.436 4.660 0.000 0.000 0.313 21 W C 1.503 178.002 176.519 -0.033 0.000 1.221 21 W CA 1.861 59.258 57.345 0.087 0.000 1.266 21 W CB -0.433 29.105 29.460 0.130 0.000 1.150 21 W HN 0.298 nan 8.180 nan 0.000 0.496 22 L N 1.086 122.137 121.223 -0.286 0.000 2.191 22 L HA -0.214 4.126 4.340 0.000 0.000 0.212 22 L C 2.555 179.145 176.870 -0.466 0.000 1.103 22 L CA 1.093 55.678 54.840 -0.426 0.000 0.769 22 L CB -0.757 41.208 42.059 -0.157 0.000 0.908 22 L HN -0.176 nan 8.230 nan 0.000 0.438 23 K N 0.248 120.317 120.400 -0.552 0.000 2.439 23 K HA 0.022 4.342 4.320 0.000 0.000 0.197 23 K C 1.349 177.576 176.600 -0.623 0.000 1.041 23 K CA 0.901 56.713 56.287 -0.791 0.000 0.970 23 K CB -0.210 31.184 32.500 -1.843 0.000 0.773 23 K HN 0.408 nan 8.250 nan 0.000 0.479 24 G N 0.503 109.000 108.800 -0.505 0.000 2.137 24 G HA2 -0.163 3.797 3.960 0.000 0.000 0.237 24 G HA3 -0.163 3.797 3.960 0.000 0.000 0.237 24 G C 0.217 175.134 174.900 0.029 0.000 1.002 24 G CA 0.125 45.050 45.100 -0.291 0.000 0.702 24 G HN 0.219 nan 8.290 nan 0.000 0.515 25 W N 0.572 121.807 121.300 -0.108 0.000 3.278 25 W HA 0.397 5.057 4.660 0.000 0.000 0.308 25 W C 0.360 176.777 176.519 -0.170 0.000 1.253 25 W CA -0.091 57.197 57.345 -0.095 0.000 1.759 25 W CB 0.204 29.605 29.460 -0.098 0.000 1.093 25 W HN 0.287 nan 8.180 nan 0.000 0.648 26 D N 1.409 121.842 120.400 0.055 0.000 3.060 26 D HA -0.029 4.611 4.640 0.000 0.000 0.326 26 D C 0.222 176.541 176.300 0.033 0.000 1.253 26 D CA 0.060 53.964 54.000 -0.161 0.000 0.737 26 D CB 0.883 41.461 40.800 -0.370 0.000 1.260 26 D HN 0.059 nan 8.370 nan 0.000 0.542 27 E N 1.256 121.478 120.200 0.037 0.000 2.437 27 E HA 0.010 4.360 4.350 0.000 0.000 0.263 27 E C 0.853 177.340 176.600 -0.187 0.000 1.030 27 E CA 0.045 56.485 56.400 0.066 0.000 0.934 27 E CB 1.789 31.521 29.700 0.053 0.000 0.943 27 E HN 0.281 nan 8.360 nan 0.000 0.444 28 R N 1.838 122.079 120.500 -0.431 0.000 3.853 28 R HA -0.302 4.038 4.340 0.000 0.000 0.440 28 R C 0.932 176.544 176.300 -1.147 0.000 0.241 28 R CA 2.221 57.669 56.100 -1.087 0.000 1.395 28 R CB -1.435 28.589 30.300 -0.460 0.000 0.984 28 R HN 0.936 nan 8.270 nan 0.000 0.570 29 N N 0.998 119.370 118.700 -0.547 0.000 2.276 29 N HA 0.086 4.826 4.740 0.000 0.000 0.212 29 N C 0.057 175.446 175.510 -0.202 0.000 1.127 29 N CA 0.756 53.706 53.050 -0.168 0.000 0.834 29 N CB 0.672 39.221 38.487 0.103 0.000 1.014 29 N HN 0.525 nan 8.380 nan 0.000 0.491 30 G N -0.130 108.469 108.800 -0.335 0.000 2.508 30 G HA2 0.506 4.466 3.960 0.000 0.000 0.301 30 G HA3 0.506 4.466 3.960 0.000 0.000 0.301 30 G C 0.293 174.546 174.900 -1.077 0.000 0.965 30 G CA 0.197 44.984 45.100 -0.521 0.000 1.339 30 G HN 0.542 nan 8.290 nan 0.000 0.455 31 G N 1.793 110.158 108.800 -0.725 0.000 2.335 31 G HA2 0.286 4.246 3.960 0.000 0.000 0.592 31 G HA3 0.286 4.246 3.960 0.000 0.000 0.592 31 G C -1.076 173.711 174.900 -0.189 0.000 1.442 31 G CA -0.739 43.915 45.100 -0.743 0.000 0.976 31 G HN 1.172 nan 8.290 nan 0.000 0.652 32 N N -1.047 117.761 118.700 0.180 0.000 2.859 32 N HA 0.649 5.389 4.740 0.000 0.000 0.250 32 N C -2.038 173.696 175.510 0.374 0.000 1.341 32 N CA -0.861 52.396 53.050 0.345 0.000 0.881 32 N CB 2.763 41.349 38.487 0.164 0.000 1.516 32 N HN 1.166 nan 8.380 nan 0.000 0.503 33 L N 0.482 121.826 121.223 0.201 0.000 2.493 33 L HA 0.643 4.983 4.340 0.000 0.000 0.265 33 L C -1.224 175.724 176.870 0.131 0.000 0.954 33 L CA 0.097 55.078 54.840 0.235 0.000 0.844 33 L CB 2.035 44.175 42.059 0.135 0.000 1.302 33 L HN 0.877 nan 8.230 nan 0.000 0.405 34 T N 2.516 117.263 114.554 0.323 0.000 2.916 34 T HA 0.735 5.085 4.350 0.000 0.000 0.298 34 T C -1.345 173.679 174.700 0.541 0.000 1.031 34 T CA -0.623 61.717 62.100 0.399 0.000 0.993 34 T CB 1.598 70.760 68.868 0.491 0.000 1.045 34 T HN 0.721 nan 8.240 nan 0.000 0.454 35 L N 1.961 123.443 121.223 0.431 0.000 2.376 35 L HA 0.662 5.002 4.340 0.000 0.000 0.275 35 L C -0.122 176.838 176.870 0.151 0.000 0.987 35 L CA -0.898 54.137 54.840 0.325 0.000 0.828 35 L CB 1.896 44.080 42.059 0.209 0.000 1.249 35 L HN 0.904 nan 8.230 nan 0.000 0.409 36 R N 4.862 125.334 120.500 -0.047 0.000 2.298 36 R HA 0.613 4.953 4.340 0.000 0.000 0.310 36 R C -1.193 174.888 176.300 -0.365 0.000 1.068 36 R CA -0.279 55.414 56.100 -0.679 0.000 0.957 36 R CB 0.430 30.320 30.300 -0.684 0.000 1.003 36 R HN 0.825 nan 8.270 nan 0.000 0.454 37 L N 2.337 123.281 121.223 -0.464 0.000 2.335 37 L HA 0.465 4.805 4.340 0.000 0.000 0.268 37 L C -0.244 176.489 176.870 -0.229 0.000 1.016 37 L CA -1.164 53.510 54.840 -0.277 0.000 0.805 37 L CB 1.514 43.321 42.059 -0.419 0.000 1.311 37 L HN 0.605 nan 8.230 nan 0.000 0.456 38 D N -0.712 119.623 120.400 -0.109 0.000 2.268 38 D HA 0.133 4.773 4.640 0.000 0.000 0.249 38 D C 0.239 176.505 176.300 -0.058 0.000 1.008 38 D CA -0.431 53.527 54.000 -0.069 0.000 0.939 38 D CB 1.514 42.313 40.800 -0.001 0.000 1.170 38 D HN 0.378 nan 8.370 nan 0.000 0.468 39 D N 0.846 121.228 120.400 -0.031 0.000 2.133 39 D HA -0.164 4.476 4.640 0.000 0.000 0.195 39 D C 1.767 178.093 176.300 0.044 0.000 0.997 39 D CA 1.265 55.270 54.000 0.009 0.000 0.840 39 D CB -0.095 40.715 40.800 0.017 0.000 0.947 39 D HN 0.460 nan 8.370 nan 0.000 0.452 40 A N 1.091 123.936 122.820 0.043 0.000 2.032 40 A HA -0.214 4.106 4.320 0.000 0.000 0.221 40 A C 1.775 179.437 177.584 0.130 0.000 1.165 40 A CA 1.719 53.798 52.037 0.070 0.000 0.645 40 A CB -0.294 18.742 19.000 0.060 0.000 0.807 40 A HN 0.096 nan 8.150 nan 0.000 0.453 41 D N -0.064 120.416 120.400 0.133 0.000 2.123 41 D HA -0.097 4.543 4.640 0.000 0.000 0.200 41 D C 1.884 178.337 176.300 0.256 0.000 0.976 41 D CA 1.782 55.913 54.000 0.219 0.000 0.831 41 D CB -0.247 40.547 40.800 -0.010 0.000 0.974 41 D HN 0.768 nan 8.370 nan 0.000 0.469 42 I N -2.424 118.230 120.570 0.140 0.000 3.854 42 I HA 0.293 4.463 4.170 0.000 0.000 0.312 42 I C 2.185 178.529 176.117 0.377 0.000 1.273 42 I CA 0.040 61.549 61.300 0.347 0.000 1.298 42 I CB 0.039 38.202 38.000 0.272 0.000 1.071 42 I HN -0.227 nan 8.210 nan 0.000 0.428 43 A N 2.738 125.686 122.820 0.214 0.000 1.917 43 A HA -0.084 4.236 4.320 0.000 0.000 0.219 43 A C 0.196 177.800 177.584 0.033 0.000 1.182 43 A CA 2.026 54.132 52.037 0.115 0.000 0.633 43 A CB -2.092 16.940 19.000 0.053 0.000 0.819 43 A HN 0.426 nan 8.150 nan 0.000 0.448 44 P HA -0.089 nan 4.420 nan 0.000 0.225 44 P C 0.189 177.235 177.300 -0.422 0.000 1.148 44 P CA 0.927 63.867 63.100 -0.266 0.000 0.779 44 P CB -0.163 31.249 31.700 -0.480 0.000 0.780 45 Y N -2.374 117.844 120.300 -0.137 0.000 2.524 45 Y HA 0.073 4.623 4.550 0.000 0.000 0.266 45 Y C 2.207 177.595 175.900 -0.853 0.000 1.180 45 Y CA -0.289 57.597 58.100 -0.356 0.000 1.244 45 Y CB -1.099 37.227 38.460 -0.222 0.000 1.125 45 Y HN 0.223 nan 8.280 nan 0.000 0.524 46 H N -1.738 116.840 119.070 -0.819 0.000 2.426 46 H HA -0.173 4.383 4.556 0.000 0.000 0.298 46 H C 1.216 176.194 175.328 -0.583 0.000 1.107 46 H CA 1.856 57.224 56.048 -1.134 0.000 1.298 46 H CB -0.175 29.352 29.762 -0.393 0.000 1.377 46 H HN 0.094 nan 8.280 nan 0.000 0.519 47 D N 0.527 120.314 120.400 -1.022 0.000 2.190 47 D HA -0.144 4.496 4.640 0.000 0.000 0.200 47 D C 1.353 177.510 176.300 -0.238 0.000 0.992 47 D CA 1.355 55.027 54.000 -0.547 0.000 0.854 47 D CB -0.342 40.203 40.800 -0.425 0.000 0.936 47 D HN 0.594 nan 8.370 nan 0.000 0.462 48 N N -1.084 117.476 118.700 -0.234 0.000 2.422 48 N HA 0.004 4.744 4.740 0.000 0.000 0.181 48 N C -0.148 175.507 175.510 0.242 0.000 1.080 48 N CA -0.107 52.943 53.050 -0.001 0.000 0.893 48 N CB 0.199 38.665 38.487 -0.034 0.000 0.973 48 N HN -0.022 nan 8.380 nan 0.000 0.456 49 F N 1.295 121.311 119.950 0.109 0.000 2.450 49 F HA 0.118 4.645 4.527 0.000 0.000 0.339 49 F C 1.116 176.984 175.800 0.115 0.000 1.146 49 F CA -1.217 56.868 58.000 0.141 0.000 1.267 49 F CB -0.251 38.848 39.000 0.165 0.000 1.178 49 F HN 0.053 nan 8.300 nan 0.000 0.585 50 H N 1.813 121.112 119.070 0.383 0.000 3.115 50 H HA -0.059 4.497 4.556 0.000 0.000 0.324 50 H C 1.168 176.616 175.328 0.200 0.000 1.007 50 H CA 0.348 56.524 56.048 0.214 0.000 1.385 50 H CB 0.517 30.363 29.762 0.139 0.000 1.351 50 H HN 0.577 nan 8.280 nan 0.000 0.592 51 Q N 2.045 122.009 119.800 0.272 0.000 2.170 51 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 51 Q C 0.101 176.200 176.000 0.164 0.000 0.976 51 Q CA 1.211 57.126 55.803 0.187 0.000 0.858 51 Q CB 0.222 29.038 28.738 0.131 0.000 0.907 51 Q HN 0.663 nan 8.270 nan 0.000 0.433 52 Q N 1.216 121.112 119.800 0.159 0.000 2.700 52 Q HA 0.262 4.602 4.340 0.000 0.000 0.249 52 Q C -2.396 173.674 176.000 0.117 0.000 1.033 52 Q CA -1.606 54.263 55.803 0.111 0.000 0.804 52 Q CB 1.510 30.287 28.738 0.065 0.000 1.164 52 Q HN 0.139 nan 8.270 nan 0.000 0.500 53 P HA 0.075 nan 4.420 nan 0.000 0.271 53 P C -0.491 176.953 177.300 0.240 0.000 1.226 53 P CA -0.044 63.186 63.100 0.218 0.000 0.765 53 P CB 0.806 32.641 31.700 0.225 0.000 0.835 54 R N 2.264 122.847 120.500 0.138 0.000 2.594 54 R HA 0.251 4.591 4.340 0.000 0.000 0.272 54 R C -0.178 176.182 176.300 0.099 0.000 1.074 54 R CA -0.141 56.014 56.100 0.093 0.000 1.105 54 R CB 0.187 30.485 30.300 -0.004 0.000 1.008 54 R HN 0.488 nan 8.270 nan 0.000 0.472 55 Y N 2.878 123.099 120.300 -0.133 0.000 2.352 55 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 55 Y C -0.824 174.856 175.900 -0.367 0.000 0.992 55 Y CA -0.833 57.042 58.100 -0.376 0.000 1.100 55 Y CB 0.909 39.113 38.460 -0.427 0.000 1.192 55 Y HN 0.404 nan 8.280 nan 0.000 0.458 56 I N 8.481 128.288 120.570 -1.271 0.000 2.533 56 I HA 0.383 4.554 4.170 0.000 0.000 0.290 56 I C -2.550 172.742 176.117 -1.375 0.000 1.056 56 I CA -2.443 58.211 61.300 -1.077 0.000 1.057 56 I CB 2.227 39.738 38.000 -0.815 0.000 1.240 56 I HN 0.488 nan 8.210 nan 0.000 0.423 57 P HA 0.202 nan 4.420 nan 0.000 0.271 57 P C -0.495 176.631 177.300 -0.290 0.000 1.218 57 P CA -0.164 62.681 63.100 -0.425 0.000 0.780 57 P CB 0.631 32.248 31.700 -0.138 0.000 0.901 58 L N 1.233 122.390 121.223 -0.110 0.000 2.466 58 L HA 0.097 4.437 4.340 0.000 0.000 0.257 58 L C 1.930 178.811 176.870 0.019 0.000 1.189 58 L CA 0.103 54.969 54.840 0.044 0.000 0.813 58 L CB 0.397 42.542 42.059 0.142 0.000 1.118 58 L HN 0.465 nan 8.230 nan 0.000 0.471 59 S N 0.102 115.820 115.700 0.031 0.000 2.399 59 S HA -0.123 4.347 4.470 0.000 0.000 0.231 59 S C 0.364 174.978 174.600 0.023 0.000 1.022 59 S CA 0.623 58.833 58.200 0.016 0.000 0.983 59 S CB -0.240 62.966 63.200 0.011 0.000 0.803 59 S HN 0.719 nan 8.310 nan 0.000 0.480 60 Q N -0.670 119.155 119.800 0.042 0.000 2.534 60 Q HA 0.600 4.940 4.340 0.000 0.000 0.290 60 Q C -3.556 172.481 176.000 0.062 0.000 0.991 60 Q CA -2.577 53.252 55.803 0.042 0.000 0.783 60 Q CB 0.622 29.381 28.738 0.035 0.000 1.470 60 Q HN -0.052 nan 8.270 nan 0.000 0.406 61 P HA 0.104 nan 4.420 nan 0.000 0.268 61 P C -0.913 176.431 177.300 0.074 0.000 1.204 61 P CA 0.364 63.504 63.100 0.067 0.000 0.768 61 P CB 0.299 32.031 31.700 0.053 0.000 0.842 62 M N 4.946 124.599 119.600 0.089 0.000 2.693 62 M HA 0.199 4.680 4.480 0.000 0.000 0.224 62 M C -1.763 174.580 176.300 0.072 0.000 1.149 62 M CA -1.451 53.901 55.300 0.086 0.000 0.622 62 M CB 1.971 34.639 32.600 0.114 0.000 1.443 62 M HN 0.187 nan 8.290 nan 0.000 0.431 63 P HA -0.162 nan 4.420 nan 0.000 0.219 63 P C 1.398 178.726 177.300 0.047 0.000 1.146 63 P CA 0.958 64.091 63.100 0.054 0.000 0.808 63 P CB 0.336 32.063 31.700 0.045 0.000 0.779 64 L N -0.617 120.633 121.223 0.044 0.000 2.191 64 L HA -0.059 4.281 4.340 0.000 0.000 0.212 64 L C 2.030 178.920 176.870 0.034 0.000 1.103 64 L CA 1.599 56.462 54.840 0.038 0.000 0.769 64 L CB -1.042 41.042 42.059 0.042 0.000 0.908 64 L HN -0.137 nan 8.230 nan 0.000 0.438 65 L N -0.100 121.145 121.223 0.037 0.000 2.611 65 L HA 0.280 4.620 4.340 0.000 0.000 0.229 65 L C 1.093 177.992 176.870 0.048 0.000 1.137 65 L CA -0.189 54.669 54.840 0.030 0.000 0.901 65 L CB -0.834 41.211 42.059 -0.023 0.000 1.098 65 L HN 0.206 nan 8.230 nan 0.000 0.456 66 A N 0.864 123.715 122.820 0.053 0.000 2.567 66 A HA 0.010 4.330 4.320 0.000 0.000 0.240 66 A C 1.016 178.633 177.584 0.055 0.000 1.053 66 A CA 0.231 52.308 52.037 0.066 0.000 0.755 66 A CB -0.123 18.913 19.000 0.058 0.000 0.978 66 A HN 0.667 nan 8.150 nan 0.000 0.507 67 N N -0.123 118.624 118.700 0.078 0.000 2.828 67 N HA -0.141 4.599 4.740 0.000 0.000 0.248 67 N C -0.225 175.302 175.510 0.027 0.000 1.044 67 N CA 1.713 54.801 53.050 0.062 0.000 0.851 67 N CB -1.811 36.701 38.487 0.042 0.000 1.136 67 N HN 0.732 nan 8.380 nan 0.000 0.572 68 T N 2.612 117.179 114.554 0.021 0.000 2.771 68 T HA 0.394 4.744 4.350 0.000 0.000 0.291 68 T C -2.228 172.430 174.700 -0.070 0.000 0.954 68 T CA -0.944 61.105 62.100 -0.084 0.000 1.045 68 T CB 2.345 71.129 68.868 -0.140 0.000 0.917 68 T HN 0.016 nan 8.240 nan 0.000 0.484 69 P HA 0.565 nan 4.420 nan 0.000 0.286 69 P C -1.190 175.898 177.300 -0.353 0.000 1.261 69 P CA -0.590 62.426 63.100 -0.139 0.000 0.821 69 P CB 0.705 32.315 31.700 -0.151 0.000 1.013 70 F N 1.007 120.883 119.950 -0.123 0.000 2.599 70 F HA 0.532 5.060 4.527 0.000 0.000 0.311 70 F C 0.225 175.985 175.800 -0.068 0.000 1.076 70 F CA -1.011 56.927 58.000 -0.103 0.000 0.937 70 F CB 1.934 40.922 39.000 -0.020 0.000 1.282 70 F HN 0.142 nan 8.300 nan 0.000 0.460 71 I N 3.621 124.278 120.570 0.146 0.000 2.404 71 I HA 0.749 4.919 4.170 0.000 0.000 0.293 71 I C -1.301 174.914 176.117 0.163 0.000 0.992 71 I CA -0.768 60.613 61.300 0.134 0.000 1.149 71 I CB 1.078 39.133 38.000 0.092 0.000 1.315 71 I HN 0.475 nan 8.210 nan 0.000 0.446 72 V N 2.747 122.728 119.914 0.113 0.000 3.078 72 V HA 0.687 4.807 4.120 0.000 0.000 0.311 72 V C -0.139 175.964 176.094 0.014 0.000 1.138 72 V CA -0.396 61.925 62.300 0.035 0.000 1.007 72 V CB 1.496 33.275 31.823 -0.074 0.000 1.045 72 V HN 0.799 nan 8.190 nan 0.000 0.432 73 T N 0.650 115.195 114.554 -0.014 0.000 2.913 73 T HA 0.706 5.056 4.350 0.000 0.000 0.287 73 T C 0.523 175.226 174.700 0.005 0.000 1.008 73 T CA 0.151 62.262 62.100 0.018 0.000 1.067 73 T CB 1.085 70.009 68.868 0.093 0.000 0.996 73 T HN 1.640 nan 8.240 nan 0.000 0.513 74 G N 0.448 109.267 108.800 0.031 0.000 2.448 74 G HA2 0.436 4.396 3.960 0.000 0.000 0.285 74 G HA3 0.436 4.396 3.960 0.000 0.000 0.285 74 G C -0.098 174.831 174.900 0.049 0.000 1.176 74 G CA -0.775 44.336 45.100 0.017 0.000 0.852 74 G HN 0.881 nan 8.290 nan 0.000 0.530 75 S N -0.212 115.507 115.700 0.031 0.000 2.516 75 S HA 0.422 4.892 4.470 0.000 0.000 0.282 75 S C 1.584 176.230 174.600 0.078 0.000 1.286 75 S CA 0.987 59.219 58.200 0.054 0.000 1.066 75 S CB 0.054 63.274 63.200 0.035 0.000 0.884 75 S HN 2.163 nan 8.310 nan 0.000 0.491 76 G N 3.953 112.823 108.800 0.117 0.000 2.184 76 G HA2 -0.201 3.759 3.960 0.000 0.000 0.264 76 G HA3 -0.201 3.759 3.960 0.000 0.000 0.264 76 G C -0.001 175.037 174.900 0.231 0.000 0.975 76 G CA 0.232 45.427 45.100 0.159 0.000 0.642 76 G HN 0.649 nan 8.290 nan 0.000 0.536 77 K N -0.075 120.446 120.400 0.203 0.000 2.154 77 K HA 0.595 4.915 4.320 0.000 0.000 0.264 77 K C -0.103 176.765 176.600 0.446 0.000 1.008 77 K CA -0.703 55.723 56.287 0.232 0.000 0.937 77 K CB 0.496 33.075 32.500 0.130 0.000 1.002 77 K HN 0.022 nan 8.250 nan 0.000 0.469 78 F N 1.769 121.742 119.950 0.040 0.000 2.408 78 F HA 0.184 4.711 4.527 0.000 0.000 0.344 78 F C 1.453 177.334 175.800 0.135 0.000 1.112 78 F CA -1.420 56.600 58.000 0.034 0.000 1.096 78 F CB 0.151 39.095 39.000 -0.093 0.000 1.129 78 F HN 0.368 nan 8.300 nan 0.000 0.486 79 F N 1.549 121.543 119.950 0.074 0.000 2.154 79 F HA -0.193 4.334 4.527 0.000 0.000 0.301 79 F C 2.498 178.265 175.800 -0.055 0.000 1.087 79 F CA 1.245 59.278 58.000 0.055 0.000 1.274 79 F CB -0.496 38.586 39.000 0.137 0.000 1.009 79 F HN 0.471 nan 8.300 nan 0.000 0.485 80 R N 0.719 121.152 120.500 -0.111 0.000 2.127 80 R HA -0.164 4.177 4.340 0.000 0.000 0.238 80 R C 1.311 177.428 176.300 -0.304 0.000 1.134 80 R CA 1.348 57.040 56.100 -0.679 0.000 0.975 80 R CB -0.468 28.942 30.300 -1.483 0.000 0.865 80 R HN 0.253 nan 8.270 nan 0.000 0.447 81 N N -0.112 118.518 118.700 -0.116 0.000 2.373 81 N HA -0.025 4.715 4.740 0.000 0.000 0.181 81 N C 1.618 177.094 175.510 -0.057 0.000 1.082 81 N CA 0.257 53.251 53.050 -0.093 0.000 0.885 81 N CB 0.228 38.658 38.487 -0.096 0.000 0.977 81 N HN -0.020 nan 8.380 nan 0.000 0.462 82 V N 2.346 122.239 119.914 -0.034 0.000 2.287 82 V HA -0.285 3.835 4.120 0.000 0.000 0.248 82 V C 2.577 178.653 176.094 -0.031 0.000 1.053 82 V CA 1.969 64.249 62.300 -0.033 0.000 1.027 82 V CB -0.671 31.113 31.823 -0.066 0.000 0.646 82 V HN 0.493 nan 8.190 nan 0.000 0.447 83 Q N -0.076 119.702 119.800 -0.037 0.000 2.226 83 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 83 Q C 2.031 178.015 176.000 -0.026 0.000 0.975 83 Q CA 1.825 57.611 55.803 -0.028 0.000 0.866 83 Q CB -0.380 28.345 28.738 -0.022 0.000 0.915 83 Q HN 0.585 nan 8.270 nan 0.000 0.440 84 L N -0.220 120.980 121.223 -0.038 0.000 2.209 84 L HA 0.129 4.469 4.340 0.000 0.000 0.207 84 L C 0.532 177.384 176.870 -0.031 0.000 1.094 84 L CA 0.438 55.256 54.840 -0.037 0.000 0.790 84 L CB 0.322 42.348 42.059 -0.055 0.000 0.932 84 L HN 0.185 nan 8.230 nan 0.000 0.447 85 D N -1.413 118.969 120.400 -0.031 0.000 2.752 85 D HA 0.149 4.789 4.640 0.000 0.000 0.242 85 D C -2.095 174.195 176.300 -0.017 0.000 1.295 85 D CA -1.347 52.637 54.000 -0.027 0.000 0.846 85 D CB 1.157 41.927 40.800 -0.051 0.000 1.454 85 D HN -0.209 nan 8.370 nan 0.000 0.535 86 P HA -0.092 nan 4.420 nan 0.000 0.216 86 P C 1.240 178.559 177.300 0.031 0.000 1.150 86 P CA 1.248 64.404 63.100 0.094 0.000 0.837 86 P CB 0.327 32.144 31.700 0.196 0.000 0.786 87 A N -0.175 122.592 122.820 -0.089 0.000 1.969 87 A HA -0.026 4.294 4.320 0.000 0.000 0.218 87 A C 2.288 179.646 177.584 -0.377 0.000 1.169 87 A CA 1.816 53.522 52.037 -0.552 0.000 0.635 87 A CB -1.436 17.283 19.000 -0.469 0.000 0.810 87 A HN 0.206 nan 8.150 nan 0.000 0.445 88 A N -0.285 122.422 122.820 -0.188 0.000 1.968 88 A HA -0.075 4.245 4.320 0.000 0.000 0.217 88 A C 1.799 179.318 177.584 -0.108 0.000 1.169 88 A CA 1.418 53.373 52.037 -0.137 0.000 0.638 88 A CB -0.267 18.673 19.000 -0.101 0.000 0.812 88 A HN 0.552 nan 8.150 nan 0.000 0.446 89 N N -1.213 117.436 118.700 -0.084 0.000 2.294 89 N HA 0.266 5.007 4.740 0.000 0.000 0.186 89 N C -0.168 175.335 175.510 -0.012 0.000 1.107 89 N CA 0.231 53.263 53.050 -0.031 0.000 0.884 89 N CB 0.677 39.159 38.487 -0.008 0.000 1.030 89 N HN 0.339 nan 8.380 nan 0.000 0.482 90 L N -0.388 120.820 121.223 -0.026 0.000 2.323 90 L HA 0.738 5.078 4.340 0.000 0.000 0.265 90 L C 0.115 176.990 176.870 0.008 0.000 1.012 90 L CA -1.034 53.834 54.840 0.046 0.000 0.820 90 L CB 2.339 44.506 42.059 0.180 0.000 1.334 90 L HN -0.135 nan 8.230 nan 0.000 0.427 91 G N 0.814 109.676 108.800 0.104 0.000 2.659 91 G HA2 0.711 4.671 3.960 0.000 0.000 0.296 91 G HA3 0.711 4.671 3.960 0.000 0.000 0.296 91 G C -1.492 173.563 174.900 0.259 0.000 1.369 91 G CA -0.499 44.685 45.100 0.141 0.000 0.937 91 G HN 0.376 nan 8.290 nan 0.000 0.485 92 I N 1.343 122.122 120.570 0.348 0.000 2.321 92 I HA 0.430 4.601 4.170 0.000 0.000 0.291 92 I C 0.255 176.445 176.117 0.122 0.000 0.998 92 I CA -0.897 60.525 61.300 0.203 0.000 1.227 92 I CB 1.698 39.796 38.000 0.163 0.000 1.368 92 I HN 0.368 nan 8.210 nan 0.000 0.466 93 V N 3.184 123.163 119.914 0.108 0.000 2.815 93 V HA 0.646 4.767 4.120 0.000 0.000 0.314 93 V C -0.642 175.552 176.094 0.167 0.000 1.064 93 V CA -0.856 61.523 62.300 0.132 0.000 0.952 93 V CB 1.867 33.672 31.823 -0.031 0.000 1.020 93 V HN 0.766 nan 8.190 nan 0.000 0.439 94 K N 2.931 123.464 120.400 0.222 0.000 2.545 94 K HA 0.650 4.970 4.320 0.000 0.000 0.252 94 K C -1.177 175.606 176.600 0.304 0.000 0.948 94 K CA -0.647 55.764 56.287 0.208 0.000 0.827 94 K CB 2.102 34.675 32.500 0.123 0.000 1.128 94 K HN 0.757 nan 8.250 nan 0.000 0.429 95 V N 3.461 123.545 119.914 0.282 0.000 2.763 95 V HA -0.055 4.065 4.120 0.000 0.000 0.306 95 V C 0.814 177.056 176.094 0.247 0.000 1.059 95 V CA -0.010 62.462 62.300 0.287 0.000 1.138 95 V CB 0.811 32.760 31.823 0.210 0.000 0.940 95 V HN 0.848 nan 8.190 nan 0.000 0.489 96 D N 2.704 123.267 120.400 0.272 0.000 2.352 96 D HA 0.007 4.647 4.640 0.000 0.000 0.238 96 D C 1.443 177.843 176.300 0.167 0.000 1.286 96 D CA 0.691 54.845 54.000 0.256 0.000 0.923 96 D CB 0.982 41.961 40.800 0.299 0.000 1.146 96 D HN 0.661 nan 8.370 nan 0.000 0.471 97 S N -0.082 115.698 115.700 0.134 0.000 2.474 97 S HA -0.116 4.354 4.470 0.000 0.000 0.235 97 S C 0.800 175.448 174.600 0.080 0.000 0.997 97 S CA 0.702 58.956 58.200 0.091 0.000 0.949 97 S CB 0.112 63.353 63.200 0.070 0.000 0.766 97 S HN 0.392 nan 8.310 nan 0.000 0.517 98 D N 0.734 121.189 120.400 0.092 0.000 2.398 98 D HA 0.279 4.919 4.640 0.000 0.000 0.210 98 D C 1.335 177.688 176.300 0.089 0.000 1.094 98 D CA 0.638 54.685 54.000 0.079 0.000 0.839 98 D CB 0.267 41.110 40.800 0.072 0.000 0.963 98 D HN 0.514 nan 8.370 nan 0.000 0.506 99 G N 1.088 109.955 108.800 0.111 0.000 2.198 99 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 99 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 99 G C 1.056 176.031 174.900 0.125 0.000 1.025 99 G CA 0.586 45.757 45.100 0.118 0.000 0.769 99 G HN 0.468 nan 8.290 nan 0.000 0.507 100 A N -1.250 121.651 122.820 0.135 0.000 2.169 100 A HA 0.712 5.032 4.320 0.000 0.000 0.210 100 A C 1.522 179.170 177.584 0.107 0.000 1.168 100 A CA 1.516 53.627 52.037 0.123 0.000 0.813 100 A CB 0.322 19.396 19.000 0.124 0.000 0.861 100 A HN 2.129 nan 8.150 nan 0.000 0.481 101 G N -1.929 106.938 108.800 0.111 0.000 2.489 101 G HA2 0.510 4.470 3.960 0.000 0.000 0.305 101 G HA3 0.510 4.470 3.960 0.000 0.000 0.305 101 G C -1.298 173.549 174.900 -0.088 0.000 1.311 101 G CA -0.062 44.919 45.100 -0.198 0.000 0.813 101 G HN 0.772 nan 8.290 nan 0.000 0.480 102 Y N -1.847 118.218 120.300 -0.392 0.000 2.588 102 Y HA 0.815 5.365 4.550 0.000 0.000 0.343 102 Y C -0.821 174.926 175.900 -0.255 0.000 1.065 102 Y CA -1.463 56.561 58.100 -0.126 0.000 1.038 102 Y CB 1.052 39.523 38.460 0.018 0.000 1.297 102 Y HN 0.626 nan 8.280 nan 0.000 0.467 103 H N 1.627 120.854 119.070 0.263 0.000 2.467 103 H HA 0.529 5.085 4.556 0.000 0.000 0.331 103 H C -0.688 174.787 175.328 0.245 0.000 1.120 103 H CA -0.607 55.572 56.048 0.218 0.000 1.270 103 H CB 1.513 31.394 29.762 0.198 0.000 1.466 103 H HN 0.654 nan 8.280 nan 0.000 0.504 104 I N 4.719 125.476 120.570 0.312 0.000 2.281 104 I HA -0.015 4.155 4.170 0.000 0.000 0.293 104 I C 0.697 176.982 176.117 0.280 0.000 1.085 104 I CA 0.151 61.609 61.300 0.264 0.000 1.257 104 I CB 0.462 38.582 38.000 0.200 0.000 1.430 104 I HN 0.567 nan 8.210 nan 0.000 0.489 105 L N 5.316 126.630 121.223 0.153 0.000 2.179 105 L HA 0.060 4.401 4.340 0.000 0.000 0.208 105 L C 0.281 177.208 176.870 0.096 0.000 1.096 105 L CA 0.788 55.609 54.840 -0.032 0.000 0.779 105 L CB -0.019 41.668 42.059 -0.619 0.000 0.922 105 L HN 0.601 nan 8.230 nan 0.000 0.443 106 W N -0.641 120.604 121.300 -0.092 0.000 3.217 106 W HA 0.496 5.156 4.660 0.000 0.000 0.323 106 W C 0.142 176.635 176.519 -0.043 0.000 1.216 106 W CA 0.204 57.391 57.345 -0.262 0.000 1.194 106 W CB 1.003 30.435 29.460 -0.046 0.000 1.397 106 W HN 0.135 nan 8.180 nan 0.000 0.537 107 G N 2.608 110.724 108.800 -1.139 0.000 2.593 107 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 107 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 107 G C 0.068 174.835 174.900 -0.222 0.000 1.312 107 G CA -0.220 44.269 45.100 -1.017 0.000 0.896 107 G HN 1.703 nan 8.290 nan 0.000 0.574 108 L N -0.441 120.651 121.223 -0.218 0.000 3.854 108 L HA -0.213 4.127 4.340 0.000 0.000 0.460 108 L C 1.705 178.520 176.870 -0.091 0.000 1.228 108 L CA 0.879 55.659 54.840 -0.100 0.000 0.760 108 L CB -2.459 39.579 42.059 -0.034 0.000 1.597 108 L HN 1.437 nan 8.230 nan 0.000 0.852 109 T N -3.605 110.878 114.554 -0.119 0.000 2.802 109 T HA 0.223 4.573 4.350 0.000 0.000 0.305 109 T C 1.075 175.725 174.700 -0.084 0.000 1.053 109 T CA 0.227 62.272 62.100 -0.093 0.000 1.058 109 T CB 1.144 69.957 68.868 -0.091 0.000 0.988 109 T HN 0.467 nan 8.240 nan 0.000 0.539 110 N N 1.270 119.924 118.700 -0.076 0.000 2.740 110 N HA -0.206 4.535 4.740 0.000 0.000 0.248 110 N C -0.106 175.369 175.510 -0.059 0.000 1.062 110 N CA 1.183 54.196 53.050 -0.063 0.000 0.704 110 N CB -1.282 37.170 38.487 -0.058 0.000 0.968 110 N HN 0.831 nan 8.380 nan 0.000 0.547 111 E N -4.793 115.367 120.200 -0.067 0.000 3.286 111 E HA -0.254 4.096 4.350 0.000 0.000 0.292 111 E C 0.339 176.912 176.600 -0.044 0.000 0.928 111 E CA 1.257 57.624 56.400 -0.056 0.000 0.982 111 E CB -2.172 27.502 29.700 -0.043 0.000 1.500 111 E HN 0.769 nan 8.360 nan 0.000 0.441 112 A N 0.592 123.383 122.820 -0.047 0.000 2.406 112 A HA 0.510 4.830 4.320 0.000 0.000 0.243 112 A C 0.876 178.449 177.584 -0.019 0.000 1.082 112 A CA 0.210 52.228 52.037 -0.033 0.000 0.786 112 A CB 0.708 19.683 19.000 -0.041 0.000 1.029 112 A HN 0.619 nan 8.150 nan 0.000 0.495 113 V N -1.939 117.971 119.914 -0.007 0.000 3.102 113 V HA 0.747 4.867 4.120 0.000 0.000 0.312 113 V C -3.028 173.061 176.094 -0.008 0.000 1.135 113 V CA -2.710 59.596 62.300 0.010 0.000 1.022 113 V CB 1.420 33.251 31.823 0.012 0.000 1.056 113 V HN 0.685 nan 8.190 nan 0.000 0.436 114 P HA 0.130 nan 4.420 nan 0.000 0.270 114 P C 0.234 177.478 177.300 -0.094 0.000 1.227 114 P CA 0.298 63.328 63.100 -0.116 0.000 0.788 114 P CB 0.115 31.645 31.700 -0.282 0.000 0.926 115 T N 0.436 114.922 114.554 -0.113 0.000 2.872 115 T HA -0.074 4.277 4.350 0.000 0.000 0.292 115 T C 1.483 176.160 174.700 -0.039 0.000 1.036 115 T CA 0.920 62.983 62.100 -0.061 0.000 1.136 115 T CB -0.212 68.591 68.868 -0.109 0.000 1.052 115 T HN 0.503 nan 8.240 nan 0.000 0.512 116 S N 3.028 118.747 115.700 0.032 0.000 2.500 116 S HA -0.033 4.437 4.470 0.000 0.000 0.239 116 S C 1.116 175.765 174.600 0.081 0.000 0.989 116 S CA 0.595 58.825 58.200 0.050 0.000 0.951 116 S CB -0.003 63.245 63.200 0.080 0.000 0.759 116 S HN 0.802 nan 8.310 nan 0.000 0.523 117 E N 0.613 120.892 120.200 0.132 0.000 2.394 117 E HA 0.252 4.602 4.350 0.000 0.000 0.191 117 E C 1.159 177.886 176.600 0.211 0.000 1.044 117 E CA -0.216 56.331 56.400 0.245 0.000 0.939 117 E CB 0.062 30.026 29.700 0.440 0.000 1.089 117 E HN 0.403 nan 8.360 nan 0.000 0.456 118 L N 1.742 122.956 121.223 -0.016 0.000 2.043 118 L HA -0.137 4.203 4.340 0.000 0.000 0.212 118 L C -0.916 175.894 176.870 -0.100 0.000 1.075 118 L CA 2.149 56.857 54.840 -0.220 0.000 0.752 118 L CB -1.039 40.758 42.059 -0.437 0.000 0.891 118 L HN 0.077 nan 8.230 nan 0.000 0.432 119 P HA -0.190 nan 4.420 nan 0.000 0.215 119 P C 1.586 178.927 177.300 0.069 0.000 1.157 119 P CA 2.085 65.203 63.100 0.030 0.000 0.868 119 P CB -0.186 31.520 31.700 0.011 0.000 0.788 120 A N -0.819 122.047 122.820 0.077 0.000 1.908 120 A HA -0.273 4.047 4.320 0.000 0.000 0.218 120 A C 2.213 179.818 177.584 0.035 0.000 1.181 120 A CA 1.663 53.693 52.037 -0.011 0.000 0.627 120 A CB -1.777 17.178 19.000 -0.074 0.000 0.818 120 A HN 0.252 nan 8.150 nan 0.000 0.445 121 H N -1.782 117.380 119.070 0.154 0.000 2.256 121 H HA -0.078 4.478 4.556 0.000 0.000 0.299 121 H C 2.135 177.718 175.328 0.425 0.000 1.071 121 H CA 1.939 58.144 56.048 0.262 0.000 1.280 121 H CB -0.493 29.405 29.762 0.226 0.000 1.370 121 H HN 0.633 nan 8.280 nan 0.000 0.490 122 F N 0.849 120.911 119.950 0.186 0.000 2.186 122 F HA -0.169 4.358 4.527 0.000 0.000 0.299 122 F C 2.656 178.523 175.800 0.110 0.000 1.090 122 F CA 0.127 58.176 58.000 0.080 0.000 1.307 122 F CB -0.055 38.883 39.000 -0.102 0.000 1.019 122 F HN 0.024 nan 8.300 nan 0.000 0.489 123 L N -0.951 120.420 121.223 0.247 0.000 2.093 123 L HA -0.207 4.133 4.340 0.000 0.000 0.208 123 L C 2.442 179.370 176.870 0.095 0.000 1.085 123 L CA 0.932 55.851 54.840 0.132 0.000 0.755 123 L CB -0.721 41.379 42.059 0.067 0.000 0.904 123 L HN 0.027 nan 8.230 nan 0.000 0.435 124 S N -1.553 114.188 115.700 0.068 0.000 2.368 124 S HA -0.159 4.311 4.470 0.000 0.000 0.224 124 S C 1.902 176.524 174.600 0.036 0.000 1.029 124 S CA 0.711 58.910 58.200 -0.001 0.000 0.988 124 S CB -0.382 62.761 63.200 -0.094 0.000 0.838 124 S HN 0.438 nan 8.310 nan 0.000 0.462 125 H N 0.412 119.564 119.070 0.136 0.000 2.319 125 H HA -0.122 4.434 4.556 0.000 0.000 0.297 125 H C 2.497 177.887 175.328 0.104 0.000 1.097 125 H CA 1.528 57.670 56.048 0.157 0.000 1.285 125 H CB -0.682 29.221 29.762 0.236 0.000 1.368 125 H HN 0.408 nan 8.280 nan 0.000 0.495 126 C N 1.098 120.522 119.300 0.208 0.000 2.413 126 C HA -0.098 4.362 4.460 0.000 0.000 0.277 126 C C 2.712 177.753 174.990 0.085 0.000 1.228 126 C CA 0.722 59.814 59.018 0.124 0.000 1.731 126 C CB -0.422 27.376 27.740 0.096 0.000 2.042 126 C HN 0.572 nan 8.230 nan 0.000 0.468 127 E N 0.643 120.882 120.200 0.065 0.000 2.106 127 E HA -0.111 4.239 4.350 0.000 0.000 0.192 127 E C 2.367 178.988 176.600 0.036 0.000 0.984 127 E CA 0.907 57.329 56.400 0.037 0.000 0.806 127 E CB -0.430 29.279 29.700 0.015 0.000 0.750 127 E HN 0.542 nan 8.360 nan 0.000 0.458 128 R N 0.472 121.000 120.500 0.046 0.000 2.092 128 R HA 0.029 4.369 4.340 0.000 0.000 0.231 128 R C 2.527 178.865 176.300 0.063 0.000 1.119 128 R CA 0.437 56.564 56.100 0.046 0.000 0.970 128 R CB -0.780 29.542 30.300 0.036 0.000 0.864 128 R HN 0.274 nan 8.270 nan 0.000 0.440 129 I N 1.110 121.732 120.570 0.086 0.000 2.163 129 I HA -0.316 3.854 4.170 0.000 0.000 0.243 129 I C 2.270 178.416 176.117 0.048 0.000 1.085 129 I CA 1.576 62.920 61.300 0.074 0.000 1.347 129 I CB -0.229 37.820 38.000 0.080 0.000 1.044 129 I HN 0.128 nan 8.210 nan 0.000 0.408 130 K N 0.715 121.140 120.400 0.043 0.000 2.026 130 K HA -0.127 4.193 4.320 0.000 0.000 0.208 130 K C 2.222 178.836 176.600 0.024 0.000 1.048 130 K CA 1.560 57.864 56.287 0.030 0.000 0.929 130 K CB -0.292 32.224 32.500 0.026 0.000 0.713 130 K HN 0.317 nan 8.250 nan 0.000 0.439 131 A N 1.022 123.856 122.820 0.023 0.000 2.015 131 A HA -0.099 4.221 4.320 0.000 0.000 0.219 131 A C 1.937 179.534 177.584 0.021 0.000 1.163 131 A CA 1.847 53.893 52.037 0.016 0.000 0.646 131 A CB -0.394 18.611 19.000 0.009 0.000 0.806 131 A HN 0.455 nan 8.150 nan 0.000 0.448 132 T N -4.888 109.684 114.554 0.030 0.000 3.145 132 T HA 0.188 4.538 4.350 0.000 0.000 0.281 132 T C 0.177 174.896 174.700 0.031 0.000 1.003 132 T CA 0.149 62.268 62.100 0.033 0.000 0.901 132 T CB -0.331 68.562 68.868 0.042 0.000 1.112 132 T HN 0.314 nan 8.240 nan 0.000 0.535 133 N N 1.645 120.362 118.700 0.027 0.000 2.727 133 N HA -0.182 4.558 4.740 0.000 0.000 0.249 133 N C 1.143 176.668 175.510 0.025 0.000 1.048 133 N CA 1.422 54.486 53.050 0.023 0.000 0.714 133 N CB -1.708 36.790 38.487 0.019 0.000 0.959 133 N HN 1.154 nan 8.380 nan 0.000 0.544 134 G N -1.273 107.547 108.800 0.032 0.000 2.159 134 G HA2 -0.393 3.567 3.960 0.000 0.000 0.256 134 G HA3 -0.393 3.567 3.960 0.000 0.000 0.256 134 G C 1.037 175.959 174.900 0.036 0.000 0.977 134 G CA 0.884 46.004 45.100 0.032 0.000 0.652 134 G HN 0.533 nan 8.290 nan 0.000 0.531 135 K N -0.165 120.259 120.400 0.040 0.000 2.062 135 K HA 0.019 4.339 4.320 0.000 0.000 0.205 135 K C 0.504 177.141 176.600 0.062 0.000 1.051 135 K CA 0.840 57.153 56.287 0.043 0.000 0.941 135 K CB -0.071 32.452 32.500 0.039 0.000 0.719 135 K HN 0.359 nan 8.250 nan 0.000 0.440 136 D N 0.488 120.933 120.400 0.075 0.000 2.424 136 D HA 0.064 4.704 4.640 0.000 0.000 0.244 136 D C 0.612 177.000 176.300 0.145 0.000 1.134 136 D CA 0.498 54.558 54.000 0.100 0.000 0.881 136 D CB 0.919 41.771 40.800 0.087 0.000 1.191 136 D HN 0.004 nan 8.370 nan 0.000 0.445 137 R N 0.505 121.113 120.500 0.181 0.000 2.539 137 R HA 0.215 4.555 4.340 0.000 0.000 0.342 137 R C -0.785 175.754 176.300 0.398 0.000 0.941 137 R CA -0.087 56.157 56.100 0.241 0.000 1.146 137 R CB 1.116 31.509 30.300 0.155 0.000 1.541 137 R HN 0.156 nan 8.270 nan 0.000 0.525 138 V N 2.265 122.370 119.914 0.319 0.000 2.638 138 V HA 0.450 4.570 4.120 0.000 0.000 0.306 138 V C -0.737 175.433 176.094 0.127 0.000 1.052 138 V CA -0.819 61.675 62.300 0.323 0.000 0.885 138 V CB 2.702 34.670 31.823 0.242 0.000 0.999 138 V HN 0.018 nan 8.190 nan 0.000 0.424 139 I N 4.977 125.622 120.570 0.126 0.000 2.436 139 I HA 0.556 4.727 4.170 0.000 0.000 0.289 139 I C -0.351 175.849 176.117 0.138 0.000 1.010 139 I CA -0.413 60.884 61.300 -0.005 0.000 1.098 139 I CB 1.683 39.562 38.000 -0.203 0.000 1.266 139 I HN 0.688 nan 8.210 nan 0.000 0.434 140 M N 6.664 126.264 119.600 -0.001 0.000 2.326 140 M HA 0.428 4.908 4.480 0.000 0.000 0.306 140 M C -1.756 174.355 176.300 -0.316 0.000 1.054 140 M CA -0.497 54.807 55.300 0.007 0.000 0.922 140 M CB 2.194 34.836 32.600 0.071 0.000 1.632 140 M HN 0.663 nan 8.290 nan 0.000 0.436 141 H N 4.026 122.793 119.070 -0.505 0.000 2.529 141 H HA 0.723 5.279 4.556 0.000 0.000 0.348 141 H C -1.921 173.148 175.328 -0.431 0.000 1.079 141 H CA -0.385 55.100 56.048 -0.938 0.000 1.198 141 H CB 1.354 30.120 29.762 -1.659 0.000 1.521 141 H HN 0.859 nan 8.280 nan 0.000 0.514 142 C N 3.100 121.882 119.300 -0.863 0.000 3.154 142 C HA 0.297 4.757 4.460 0.000 0.000 0.312 142 C C -0.295 174.408 174.990 -0.480 0.000 1.349 142 C CA -0.814 57.816 59.018 -0.647 0.000 1.518 142 C CB 1.694 29.270 27.740 -0.273 0.000 1.934 142 C HN 0.993 nan 8.230 nan 0.000 0.462 143 H N 0.638 119.491 119.070 -0.361 0.000 2.508 143 H HA 0.413 4.970 4.556 0.000 0.000 0.224 143 H C 0.476 175.697 175.328 -0.179 0.000 1.723 143 H CA -0.317 55.625 56.048 -0.177 0.000 1.251 143 H CB 0.196 29.926 29.762 -0.054 0.000 1.627 143 H HN 0.747 nan 8.280 nan 0.000 0.543 144 A N 1.856 124.488 122.820 -0.313 0.000 2.476 144 A HA 0.006 4.326 4.320 0.000 0.000 0.275 144 A C 1.503 178.952 177.584 -0.225 0.000 1.133 144 A CA -0.216 51.425 52.037 -0.660 0.000 0.797 144 A CB 0.008 18.478 19.000 -0.883 0.000 1.081 144 A HN 0.632 nan 8.150 nan 0.000 0.510 145 T N 3.011 117.537 114.554 -0.046 0.000 2.652 145 T HA -0.198 4.152 4.350 0.000 0.000 0.267 145 T C 1.707 176.449 174.700 0.070 0.000 1.039 145 T CA 2.502 64.649 62.100 0.079 0.000 1.153 145 T CB -0.349 68.607 68.868 0.146 0.000 0.863 145 T HN 0.821 nan 8.240 nan 0.000 0.428 146 N N 0.708 119.441 118.700 0.054 0.000 2.216 146 N HA 0.124 4.864 4.740 0.000 0.000 0.183 146 N C 1.826 177.393 175.510 0.095 0.000 1.017 146 N CA 0.501 53.596 53.050 0.075 0.000 0.861 146 N CB -0.358 38.166 38.487 0.062 0.000 0.986 146 N HN 0.226 nan 8.380 nan 0.000 0.428 147 L N 0.658 121.902 121.223 0.036 0.000 2.012 147 L HA -0.186 4.154 4.340 0.000 0.000 0.210 147 L C 1.980 178.932 176.870 0.137 0.000 1.073 147 L CA 1.138 56.023 54.840 0.075 0.000 0.748 147 L CB -0.451 41.561 42.059 -0.079 0.000 0.891 147 L HN 0.227 nan 8.230 nan 0.000 0.431 148 I N -0.325 120.310 120.570 0.109 0.000 2.127 148 I HA -0.336 3.834 4.170 0.000 0.000 0.241 148 I C 2.811 179.161 176.117 0.388 0.000 1.075 148 I CA 1.323 62.751 61.300 0.213 0.000 1.334 148 I CB -0.539 37.589 38.000 0.213 0.000 1.040 148 I HN 0.231 nan 8.210 nan 0.000 0.405 149 A N 0.883 123.890 122.820 0.312 0.000 1.908 149 A HA -0.195 4.125 4.320 0.000 0.000 0.218 149 A C 2.311 180.136 177.584 0.402 0.000 1.181 149 A CA 1.562 53.797 52.037 0.330 0.000 0.627 149 A CB -0.962 18.138 19.000 0.166 0.000 0.818 149 A HN 0.419 nan 8.150 nan 0.000 0.445 150 L N 0.068 121.487 121.223 0.327 0.000 2.131 150 L HA -0.163 4.177 4.340 0.000 0.000 0.210 150 L C 2.892 179.995 176.870 0.388 0.000 1.092 150 L CA 1.716 56.739 54.840 0.304 0.000 0.759 150 L CB -0.897 41.307 42.059 0.241 0.000 0.903 150 L HN 0.696 nan 8.230 nan 0.000 0.435 151 T N -3.832 110.974 114.554 0.419 0.000 2.977 151 T HA -0.204 4.146 4.350 0.000 0.000 0.271 151 T C 1.430 176.234 174.700 0.173 0.000 1.105 151 T CA 0.963 63.193 62.100 0.217 0.000 1.116 151 T CB -0.442 68.318 68.868 -0.179 0.000 0.878 151 T HN 0.302 nan 8.240 nan 0.000 0.509 152 Y N 1.179 121.684 120.300 0.342 0.000 2.523 152 Y HA 0.296 4.846 4.550 0.000 0.000 0.279 152 Y C 2.474 178.477 175.900 0.171 0.000 1.139 152 Y CA 0.181 58.474 58.100 0.321 0.000 1.296 152 Y CB 0.234 38.817 38.460 0.205 0.000 1.045 152 Y HN 0.342 nan 8.280 nan 0.000 0.538 153 V N -4.327 115.740 119.914 0.256 0.000 3.473 153 V HA 0.285 4.405 4.120 0.000 0.000 0.253 153 V C 0.402 176.487 176.094 -0.014 0.000 1.340 153 V CA -0.219 62.138 62.300 0.095 0.000 1.103 153 V CB -0.103 31.747 31.823 0.045 0.000 0.881 153 V HN -0.026 nan 8.190 nan 0.000 0.451 154 L N 1.498 122.709 121.223 -0.020 0.000 2.379 154 L HA 0.482 4.822 4.340 0.000 0.000 0.269 154 L C 0.218 177.097 176.870 0.015 0.000 1.084 154 L CA -0.516 54.251 54.840 -0.122 0.000 0.802 154 L CB 1.142 42.950 42.059 -0.420 0.000 1.175 154 L HN 0.232 nan 8.230 nan 0.000 0.448 155 E N 1.342 121.537 120.200 -0.007 0.000 2.480 155 E HA -0.063 4.287 4.350 0.000 0.000 0.258 155 E C -0.432 176.253 176.600 0.142 0.000 0.984 155 E CA 0.314 56.742 56.400 0.047 0.000 0.930 155 E CB 0.001 29.709 29.700 0.013 0.000 0.936 155 E HN 0.425 nan 8.360 nan 0.000 0.466 156 N N 3.729 122.493 118.700 0.108 0.000 2.971 156 N HA 0.001 4.741 4.740 0.000 0.000 0.294 156 N C -1.023 174.499 175.510 0.021 0.000 1.210 156 N CA -0.038 53.055 53.050 0.071 0.000 1.157 156 N CB 0.182 38.641 38.487 -0.047 0.000 1.450 156 N HN 0.400 nan 8.380 nan 0.000 0.527 157 D N -0.763 119.679 120.400 0.070 0.000 2.896 157 D HA 0.183 4.823 4.640 0.000 0.000 0.241 157 D C 0.861 177.165 176.300 0.006 0.000 1.188 157 D CA -0.580 53.430 54.000 0.015 0.000 0.879 157 D CB 1.454 42.265 40.800 0.019 0.000 1.553 157 D HN -0.104 nan 8.370 nan 0.000 0.515 158 T N 1.914 116.430 114.554 -0.064 0.000 2.665 158 T HA -0.197 4.154 4.350 0.000 0.000 0.268 158 T C 1.832 176.472 174.700 -0.099 0.000 1.035 158 T CA 1.883 63.907 62.100 -0.128 0.000 1.151 158 T CB -0.292 68.483 68.868 -0.156 0.000 0.862 158 T HN 0.571 nan 8.240 nan 0.000 0.438 159 A N 0.720 123.503 122.820 -0.062 0.000 1.858 159 A HA -0.051 4.269 4.320 0.000 0.000 0.216 159 A C 2.623 180.152 177.584 -0.091 0.000 1.190 159 A CA 1.558 53.547 52.037 -0.079 0.000 0.617 159 A CB -1.051 17.931 19.000 -0.031 0.000 0.827 159 A HN 0.350 nan 8.150 nan 0.000 0.443 160 V N -1.580 118.313 119.914 -0.036 0.000 2.295 160 V HA -0.221 3.899 4.120 0.000 0.000 0.246 160 V C 2.296 178.363 176.094 -0.046 0.000 1.049 160 V CA 2.147 64.426 62.300 -0.036 0.000 1.024 160 V CB -0.870 30.942 31.823 -0.018 0.000 0.648 160 V HN 0.555 nan 8.190 nan 0.000 0.447 161 F N 0.924 120.799 119.950 -0.125 0.000 2.146 161 F HA -0.174 4.353 4.527 0.000 0.000 0.298 161 F C 2.551 178.244 175.800 -0.178 0.000 1.096 161 F CA 2.108 60.036 58.000 -0.121 0.000 1.275 161 F CB -0.577 38.341 39.000 -0.135 0.000 1.008 161 F HN 0.094 nan 8.300 nan 0.000 0.480 162 T N -0.340 114.174 114.554 -0.067 0.000 2.652 162 T HA -0.262 4.088 4.350 0.000 0.000 0.267 162 T C 2.001 176.327 174.700 -0.623 0.000 1.039 162 T CA 1.724 63.588 62.100 -0.395 0.000 1.153 162 T CB -0.296 68.206 68.868 -0.610 0.000 0.863 162 T HN 0.022 nan 8.240 nan 0.000 0.428 163 R N 1.247 121.475 120.500 -0.453 0.000 2.091 163 R HA -0.060 4.281 4.340 0.000 0.000 0.238 163 R C 2.452 178.736 176.300 -0.028 0.000 1.136 163 R CA 1.521 57.489 56.100 -0.220 0.000 0.959 163 R CB -0.692 29.560 30.300 -0.081 0.000 0.856 163 R HN 0.284 nan 8.270 nan 0.000 0.437 164 Q N 0.295 120.064 119.800 -0.052 0.000 2.050 164 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 164 Q C 2.290 178.319 176.000 0.049 0.000 0.980 164 Q CA 1.675 57.477 55.803 -0.001 0.000 0.840 164 Q CB -0.354 28.345 28.738 -0.066 0.000 0.898 164 Q HN 0.410 nan 8.270 nan 0.000 0.424 165 L N -1.084 120.181 121.223 0.070 0.000 2.083 165 L HA -0.188 4.152 4.340 0.000 0.000 0.209 165 L C 2.329 179.381 176.870 0.303 0.000 1.083 165 L CA 0.898 55.867 54.840 0.216 0.000 0.752 165 L CB -0.530 41.743 42.059 0.358 0.000 0.899 165 L HN 0.284 nan 8.230 nan 0.000 0.433 166 W N 0.895 122.249 121.300 0.090 0.000 2.338 166 W HA -0.165 4.495 4.660 0.000 0.000 0.304 166 W C 2.533 179.029 176.519 -0.037 0.000 1.212 166 W CA 0.889 58.204 57.345 -0.049 0.000 1.264 166 W CB -0.801 28.631 29.460 -0.047 0.000 1.142 166 W HN 0.267 nan 8.180 nan 0.000 0.512 167 E N -1.146 119.194 120.200 0.233 0.000 2.204 167 E HA -0.088 4.262 4.350 0.000 0.000 0.194 167 E C 2.350 178.991 176.600 0.068 0.000 0.989 167 E CA 1.107 57.581 56.400 0.124 0.000 0.824 167 E CB -0.612 29.149 29.700 0.100 0.000 0.756 167 E HN 0.223 nan 8.360 nan 0.000 0.477 168 G N -0.095 108.745 108.800 0.067 0.000 2.744 168 G HA2 -0.036 3.924 3.960 0.000 0.000 0.211 168 G HA3 -0.036 3.924 3.960 0.000 0.000 0.211 168 G C 0.258 175.175 174.900 0.029 0.000 1.143 168 G CA 0.085 45.197 45.100 0.021 0.000 0.788 168 G HN 0.022 nan 8.290 nan 0.000 0.534 169 S N -2.109 113.615 115.700 0.040 0.000 2.570 169 S HA 0.269 4.739 4.470 0.000 0.000 0.286 169 S C 0.721 175.308 174.600 -0.021 0.000 1.143 169 S CA -0.554 57.655 58.200 0.015 0.000 0.921 169 S CB 1.317 64.537 63.200 0.032 0.000 1.108 169 S HN 0.035 nan 8.310 nan 0.000 0.456 170 T N 2.284 116.814 114.554 -0.040 0.000 2.720 170 T HA -0.175 4.175 4.350 0.000 0.000 0.268 170 T C 1.916 176.518 174.700 -0.164 0.000 1.037 170 T CA 1.982 64.034 62.100 -0.081 0.000 1.144 170 T CB -0.290 68.543 68.868 -0.058 0.000 0.864 170 T HN 0.835 nan 8.240 nan 0.000 0.444 171 E N 0.473 120.577 120.200 -0.159 0.000 2.333 171 E HA -0.136 4.214 4.350 0.000 0.000 0.198 171 E C 2.127 178.542 176.600 -0.308 0.000 1.007 171 E CA 1.029 57.287 56.400 -0.237 0.000 0.845 171 E CB -0.816 28.795 29.700 -0.148 0.000 0.766 171 E HN 0.484 nan 8.360 nan 0.000 0.507 172 C N 1.022 120.146 119.300 -0.294 0.000 2.432 172 C HA -0.108 4.352 4.460 0.000 0.000 0.277 172 C C 2.660 177.122 174.990 -0.880 0.000 1.249 172 C CA 0.795 59.473 59.018 -0.567 0.000 1.725 172 C CB -1.185 26.369 27.740 -0.310 0.000 2.028 172 C HN 0.565 nan 8.230 nan 0.000 0.477 173 L N 0.666 121.421 121.223 -0.780 0.000 2.079 173 L HA -0.138 4.202 4.340 0.000 0.000 0.210 173 L C 2.358 178.838 176.870 -0.651 0.000 1.081 173 L CA 1.674 55.831 54.840 -1.137 0.000 0.752 173 L CB -0.192 41.146 42.059 -1.203 0.000 0.896 173 L HN 0.214 nan 8.230 nan 0.000 0.433 174 V N -1.317 118.285 119.914 -0.520 0.000 2.453 174 V HA -0.190 3.930 4.120 0.000 0.000 0.247 174 V C 2.320 178.268 176.094 -0.244 0.000 1.048 174 V CA 1.419 63.482 62.300 -0.395 0.000 1.049 174 V CB 0.011 31.463 31.823 -0.617 0.000 0.672 174 V HN 0.311 nan 8.190 nan 0.000 0.457 175 V N -0.039 119.725 119.914 -0.250 0.000 2.488 175 V HA -0.036 4.084 4.120 0.000 0.000 0.246 175 V C 1.093 177.274 176.094 0.146 0.000 1.046 175 V CA 1.485 63.761 62.300 -0.040 0.000 1.053 175 V CB -0.474 31.373 31.823 0.040 0.000 0.679 175 V HN 0.719 nan 8.190 nan 0.000 0.458 176 F N -1.030 118.981 119.950 0.103 0.000 2.584 176 F HA 0.549 5.076 4.527 0.000 0.000 0.328 176 F C -1.966 174.029 175.800 0.325 0.000 1.407 176 F CA -2.673 55.441 58.000 0.191 0.000 1.145 176 F CB 0.091 39.206 39.000 0.191 0.000 1.440 176 F HN -0.052 nan 8.300 nan 0.000 0.580 177 P HA -0.130 nan 4.420 nan 0.000 0.222 177 P C 0.501 178.062 177.300 0.436 0.000 1.147 177 P CA 1.250 64.457 63.100 0.178 0.000 0.790 177 P CB 0.391 32.098 31.700 0.012 0.000 0.780 178 D N -0.348 120.280 120.400 0.381 0.000 2.363 178 D HA 0.114 4.754 4.640 0.000 0.000 0.220 178 D C 1.479 178.081 176.300 0.503 0.000 0.994 178 D CA 1.067 55.278 54.000 0.351 0.000 0.890 178 D CB -0.053 40.877 40.800 0.217 0.000 0.906 178 D HN 0.183 nan 8.370 nan 0.000 0.530 179 G N -0.009 109.136 108.800 0.575 0.000 2.693 179 G HA2 -0.232 3.729 3.960 0.000 0.000 0.226 179 G HA3 -0.232 3.729 3.960 0.000 0.000 0.226 179 G C -0.520 174.460 174.900 0.133 0.000 1.354 179 G CA -0.343 44.979 45.100 0.370 0.000 0.873 179 G HN 0.155 nan 8.290 nan 0.000 0.562 180 V N 1.313 121.108 119.914 -0.198 0.000 2.407 180 V HA 0.680 4.800 4.120 0.000 0.000 0.291 180 V C 1.151 176.869 176.094 -0.627 0.000 1.018 180 V CA 0.103 62.176 62.300 -0.378 0.000 0.842 180 V CB 1.067 32.679 31.823 -0.350 0.000 0.996 180 V HN 1.699 nan 8.190 nan 0.000 0.426 181 G N 3.882 112.219 108.800 -0.773 0.000 2.483 181 G HA2 0.561 4.521 3.960 0.000 0.000 0.248 181 G HA3 0.561 4.521 3.960 0.000 0.000 0.248 181 G C -0.758 173.924 174.900 -0.365 0.000 1.248 181 G CA -0.176 44.547 45.100 -0.628 0.000 0.838 181 G HN 0.729 nan 8.290 nan 0.000 0.566 182 I N 1.921 122.319 120.570 -0.287 0.000 2.512 182 I HA 0.387 4.557 4.170 0.000 0.000 0.287 182 I C -0.419 175.588 176.117 -0.183 0.000 1.069 182 I CA -0.896 60.243 61.300 -0.269 0.000 1.056 182 I CB 1.294 39.065 38.000 -0.382 0.000 1.229 182 I HN 0.287 nan 8.210 nan 0.000 0.429 183 L N 8.368 129.496 121.223 -0.158 0.000 2.456 183 L HA 0.514 4.855 4.340 0.000 0.000 0.257 183 L C -2.007 174.756 176.870 -0.178 0.000 1.162 183 L CA -1.688 53.053 54.840 -0.165 0.000 0.808 183 L CB 0.490 42.419 42.059 -0.216 0.000 1.136 183 L HN 0.425 nan 8.230 nan 0.000 0.466 184 P HA -0.096 nan 4.420 nan 0.000 0.272 184 P C -0.922 176.310 177.300 -0.114 0.000 1.240 184 P CA -0.480 62.567 63.100 -0.089 0.000 0.791 184 P CB 0.343 32.018 31.700 -0.041 0.000 0.978 185 W N 2.641 123.834 121.300 -0.178 0.000 2.257 185 W HA 0.166 4.826 4.660 0.000 0.000 0.337 185 W C -0.472 175.948 176.519 -0.165 0.000 1.321 185 W CA 0.758 58.019 57.345 -0.142 0.000 1.267 185 W CB 0.005 29.510 29.460 0.075 0.000 1.187 185 W HN 0.216 nan 8.180 nan 0.000 0.565 186 M N 5.227 124.165 119.600 -1.103 0.000 2.575 186 M HA 0.235 4.715 4.480 0.000 0.000 0.284 186 M C -0.755 174.571 176.300 -1.623 0.000 1.253 186 M CA -1.308 53.369 55.300 -1.039 0.000 0.861 186 M CB 1.765 33.919 32.600 -0.743 0.000 1.733 186 M HN -0.072 nan 8.290 nan 0.000 0.462 187 V N 3.228 122.554 119.914 -0.980 0.000 2.540 187 V HA 0.113 4.234 4.120 0.000 0.000 0.297 187 V C -2.060 173.716 176.094 -0.529 0.000 1.024 187 V CA -0.812 61.112 62.300 -0.627 0.000 1.105 187 V CB -0.294 31.412 31.823 -0.195 0.000 0.938 187 V HN 0.582 nan 8.190 nan 0.000 0.482 188 P HA 0.283 nan 4.420 nan 0.000 0.272 188 P C 0.849 178.104 177.300 -0.076 0.000 1.230 188 P CA 0.711 63.688 63.100 -0.205 0.000 0.788 188 P CB 0.651 32.443 31.700 0.153 0.000 0.949 189 G N -0.312 108.489 108.800 0.002 0.000 2.143 189 G HA2 -0.184 3.776 3.960 0.000 0.000 0.248 189 G HA3 -0.184 3.776 3.960 0.000 0.000 0.248 189 G C 0.216 175.105 174.900 -0.018 0.000 0.991 189 G CA 0.459 45.584 45.100 0.041 0.000 0.689 189 G HN 0.889 nan 8.290 nan 0.000 0.522 190 T N -3.059 111.445 114.554 -0.083 0.000 2.945 190 T HA 0.607 4.958 4.350 0.000 0.000 0.286 190 T C 1.028 175.677 174.700 -0.085 0.000 1.025 190 T CA 0.167 62.213 62.100 -0.090 0.000 1.039 190 T CB 1.892 70.680 68.868 -0.133 0.000 1.068 190 T HN -0.106 nan 8.240 nan 0.000 0.497 191 D N 1.270 121.632 120.400 -0.063 0.000 2.126 191 D HA -0.192 4.448 4.640 0.000 0.000 0.190 191 D C 2.352 178.601 176.300 -0.085 0.000 1.001 191 D CA 1.975 55.943 54.000 -0.054 0.000 0.841 191 D CB -0.800 39.976 40.800 -0.040 0.000 0.949 191 D HN 0.763 nan 8.370 nan 0.000 0.446 192 A N 1.062 123.815 122.820 -0.111 0.000 1.865 192 A HA -0.173 4.147 4.320 0.000 0.000 0.217 192 A C 2.398 179.860 177.584 -0.203 0.000 1.191 192 A CA 1.257 53.211 52.037 -0.140 0.000 0.623 192 A CB -0.896 18.018 19.000 -0.144 0.000 0.826 192 A HN 0.281 nan 8.150 nan 0.000 0.444 193 I N -0.716 119.683 120.570 -0.286 0.000 2.394 193 I HA -0.127 4.043 4.170 0.000 0.000 0.251 193 I C 2.363 178.310 176.117 -0.283 0.000 1.136 193 I CA 1.183 62.221 61.300 -0.436 0.000 1.425 193 I CB -0.338 37.204 38.000 -0.763 0.000 1.079 193 I HN 0.366 nan 8.210 nan 0.000 0.425 194 G N -0.225 108.475 108.800 -0.167 0.000 2.421 194 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 194 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 194 G C 1.486 176.327 174.900 -0.098 0.000 1.171 194 G CA 0.550 45.592 45.100 -0.097 0.000 0.775 194 G HN 0.432 nan 8.290 nan 0.000 0.543 195 Q N 0.156 119.903 119.800 -0.088 0.000 2.084 195 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 195 Q C 2.984 178.933 176.000 -0.085 0.000 0.978 195 Q CA 1.260 57.022 55.803 -0.069 0.000 0.844 195 Q CB -0.243 28.460 28.738 -0.059 0.000 0.898 195 Q HN 0.482 nan 8.270 nan 0.000 0.426 196 A N 0.351 123.097 122.820 -0.122 0.000 1.898 196 A HA -0.153 4.167 4.320 0.000 0.000 0.216 196 A C 2.223 179.740 177.584 -0.112 0.000 1.181 196 A CA 1.736 53.697 52.037 -0.127 0.000 0.620 196 A CB -0.771 18.118 19.000 -0.185 0.000 0.819 196 A HN 0.302 nan 8.150 nan 0.000 0.442 197 T N 0.409 114.885 114.554 -0.129 0.000 2.708 197 T HA -0.019 4.331 4.350 0.000 0.000 0.266 197 T C 2.244 176.869 174.700 -0.124 0.000 1.037 197 T CA 1.585 63.605 62.100 -0.133 0.000 1.146 197 T CB -0.476 68.232 68.868 -0.266 0.000 0.865 197 T HN 0.581 nan 8.240 nan 0.000 0.435 198 A N 1.542 124.299 122.820 -0.107 0.000 1.933 198 A HA -0.159 4.161 4.320 0.000 0.000 0.218 198 A C 2.392 179.951 177.584 -0.041 0.000 1.175 198 A CA 1.214 53.213 52.037 -0.063 0.000 0.628 198 A CB -0.520 18.460 19.000 -0.033 0.000 0.814 198 A HN 0.351 nan 8.150 nan 0.000 0.444 199 Q N -0.297 119.478 119.800 -0.042 0.000 2.084 199 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 199 Q C 1.890 177.880 176.000 -0.016 0.000 0.978 199 Q CA 1.411 57.196 55.803 -0.029 0.000 0.844 199 Q CB -0.401 28.316 28.738 -0.034 0.000 0.898 199 Q HN 0.671 nan 8.270 nan 0.000 0.426 200 E N 0.065 120.261 120.200 -0.007 0.000 2.153 200 E HA -0.079 4.271 4.350 0.000 0.000 0.194 200 E C 1.878 178.518 176.600 0.066 0.000 0.988 200 E CA 0.576 57.013 56.400 0.061 0.000 0.811 200 E CB -0.058 29.672 29.700 0.050 0.000 0.746 200 E HN 0.318 nan 8.360 nan 0.000 0.466 201 M N 0.629 120.232 119.600 0.005 0.000 2.446 201 M HA -0.126 4.354 4.480 0.000 0.000 0.263 201 M C 1.879 178.168 176.300 -0.019 0.000 1.066 201 M CA 1.115 56.413 55.300 -0.004 0.000 1.087 201 M CB -0.638 31.944 32.600 -0.030 0.000 1.406 201 M HN 0.128 nan 8.290 nan 0.000 0.459 202 Q N -0.111 119.670 119.800 -0.033 0.000 2.170 202 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 202 Q C 1.512 177.454 176.000 -0.097 0.000 0.976 202 Q CA 0.935 56.710 55.803 -0.047 0.000 0.858 202 Q CB 0.109 28.823 28.738 -0.040 0.000 0.907 202 Q HN 0.358 nan 8.270 nan 0.000 0.433 203 K N -0.620 119.663 120.400 -0.195 0.000 2.412 203 K HA 0.196 4.516 4.320 0.000 0.000 0.202 203 K C -0.305 175.905 176.600 -0.651 0.000 1.102 203 K CA 0.360 56.388 56.287 -0.433 0.000 1.027 203 K CB 0.973 33.120 32.500 -0.589 0.000 0.931 203 K HN 0.247 nan 8.250 nan 0.000 0.557 204 H N -1.268 117.809 119.070 0.011 0.000 2.961 204 H HA 0.135 4.692 4.556 0.000 0.000 0.371 204 H C 0.554 175.884 175.328 0.003 0.000 1.190 204 H CA -0.410 55.648 56.048 0.017 0.000 1.138 204 H CB 1.880 31.633 29.762 -0.015 0.000 1.816 204 H HN -0.105 nan 8.280 nan 0.000 0.551 205 S N 1.306 117.093 115.700 0.144 0.000 2.524 205 S HA 0.218 4.688 4.470 0.000 0.000 0.216 205 S C 0.211 174.817 174.600 0.009 0.000 0.987 205 S CA -0.035 58.208 58.200 0.071 0.000 0.909 205 S CB 0.192 63.446 63.200 0.090 0.000 0.781 205 S HN 0.348 nan 8.310 nan 0.000 0.521 206 L N 1.714 122.921 121.223 -0.026 0.000 2.386 206 L HA 0.699 5.040 4.340 0.000 0.000 0.271 206 L C -1.379 175.397 176.870 -0.155 0.000 0.993 206 L CA -0.860 53.891 54.840 -0.149 0.000 0.819 206 L CB 2.381 44.246 42.059 -0.324 0.000 1.294 206 L HN -0.027 nan 8.230 nan 0.000 0.414 207 V N 4.101 123.917 119.914 -0.165 0.000 2.623 207 V HA 0.447 4.567 4.120 0.000 0.000 0.304 207 V C -0.311 175.659 176.094 -0.205 0.000 1.054 207 V CA -0.493 61.704 62.300 -0.172 0.000 0.882 207 V CB 2.207 33.959 31.823 -0.118 0.000 1.002 207 V HN 0.515 nan 8.190 nan 0.000 0.424 208 L N 3.455 124.534 121.223 -0.239 0.000 2.307 208 L HA 0.507 4.847 4.340 0.000 0.000 0.282 208 L C -1.099 175.764 176.870 -0.011 0.000 1.051 208 L CA -0.267 54.429 54.840 -0.239 0.000 0.804 208 L CB 1.532 43.303 42.059 -0.481 0.000 1.197 208 L HN 0.586 nan 8.230 nan 0.000 0.431 209 W N 3.990 125.126 121.300 -0.273 0.000 2.282 209 W HA 0.394 5.054 4.660 0.000 0.000 0.322 209 W C -2.169 174.181 176.519 -0.282 0.000 1.011 209 W CA -3.082 54.085 57.345 -0.297 0.000 1.392 209 W CB 0.330 29.593 29.460 -0.328 0.000 1.215 209 W HN 0.163 nan 8.180 nan 0.000 0.394 210 P HA -0.049 nan 4.420 nan 0.000 0.265 210 P C -0.082 176.933 177.300 -0.474 0.000 1.187 210 P CA 0.593 63.298 63.100 -0.659 0.000 0.766 210 P CB 0.125 31.154 31.700 -1.118 0.000 0.820 211 F N -1.470 118.469 119.950 -0.018 0.000 3.034 211 F HA -0.301 4.226 4.527 0.000 0.000 0.286 211 F C 1.022 176.980 175.800 0.264 0.000 0.804 211 F CA 1.017 59.033 58.000 0.027 0.000 1.161 211 F CB -2.281 36.708 39.000 -0.019 0.000 1.317 211 F HN 0.617 nan 8.300 nan 0.000 0.453 212 H N -1.736 117.449 119.070 0.191 0.000 1.762 212 H HA 0.545 5.101 4.556 0.000 0.000 0.147 212 H C 1.243 176.584 175.328 0.021 0.000 1.063 212 H CA 0.401 56.525 56.048 0.126 0.000 1.081 212 H CB 1.205 31.127 29.762 0.266 0.000 0.814 212 H HN 0.249 nan 8.280 nan 0.000 0.296 213 G N 0.829 109.797 108.800 0.279 0.000 2.392 213 G HA2 0.335 4.295 3.960 0.000 0.000 0.260 213 G HA3 0.335 4.295 3.960 0.000 0.000 0.260 213 G C -1.953 172.920 174.900 -0.045 0.000 1.226 213 G CA 0.072 45.243 45.100 0.118 0.000 0.913 213 G HN 0.423 nan 8.290 nan 0.000 0.483 214 V N -0.495 119.329 119.914 -0.149 0.000 3.007 214 V HA 0.878 4.998 4.120 0.000 0.000 0.311 214 V C -1.663 174.267 176.094 -0.274 0.000 1.120 214 V CA -0.962 61.193 62.300 -0.243 0.000 0.980 214 V CB 1.905 33.536 31.823 -0.321 0.000 1.033 214 V HN 0.699 nan 8.190 nan 0.000 0.429 215 F N 2.808 122.486 119.950 -0.453 0.000 2.520 215 F HA 0.882 5.409 4.527 0.000 0.000 0.322 215 F C 0.660 176.283 175.800 -0.296 0.000 1.103 215 F CA -0.130 57.627 58.000 -0.406 0.000 0.926 215 F CB 2.418 41.094 39.000 -0.541 0.000 1.154 215 F HN 0.673 nan 8.300 nan 0.000 0.453 216 G N 0.711 109.443 108.800 -0.113 0.000 2.571 216 G HA2 0.537 4.498 3.960 0.000 0.000 0.304 216 G HA3 0.537 4.498 3.960 0.000 0.000 0.304 216 G C -1.711 173.170 174.900 -0.032 0.000 1.314 216 G CA -0.741 44.310 45.100 -0.082 0.000 0.975 216 G HN 0.612 nan 8.290 nan 0.000 0.485 217 S N -0.634 115.061 115.700 -0.007 0.000 2.542 217 S HA 0.936 5.406 4.470 0.000 0.000 0.293 217 S C 0.046 174.676 174.600 0.049 0.000 1.089 217 S CA 0.188 58.394 58.200 0.010 0.000 0.961 217 S CB 1.688 64.884 63.200 -0.006 0.000 1.062 217 S HN 1.803 nan 8.310 nan 0.000 0.483 218 G N 2.514 111.358 108.800 0.075 0.000 2.506 218 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 218 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 218 G C -3.009 171.956 174.900 0.109 0.000 1.425 218 G CA -0.852 44.303 45.100 0.093 0.000 0.788 218 G HN 0.411 nan 8.290 nan 0.000 0.490 219 P HA 0.118 nan 4.420 nan 0.000 0.222 219 P C 0.927 178.293 177.300 0.109 0.000 1.153 219 P CA 1.409 64.565 63.100 0.094 0.000 0.798 219 P CB 0.239 31.980 31.700 0.067 0.000 0.796 220 T N -5.001 109.626 114.554 0.121 0.000 2.883 220 T HA 0.421 4.771 4.350 0.000 0.000 0.296 220 T C 0.935 175.741 174.700 0.177 0.000 1.117 220 T CA -0.829 61.356 62.100 0.142 0.000 1.006 220 T CB 0.761 69.686 68.868 0.095 0.000 1.191 220 T HN -0.226 nan 8.240 nan 0.000 0.508 221 L N 0.369 121.717 121.223 0.208 0.000 2.012 221 L HA -0.086 4.254 4.340 0.000 0.000 0.210 221 L C 2.374 179.374 176.870 0.216 0.000 1.073 221 L CA 1.712 56.682 54.840 0.216 0.000 0.748 221 L CB -0.538 41.645 42.059 0.208 0.000 0.891 221 L HN 0.714 nan 8.230 nan 0.000 0.431 222 D N -0.385 120.113 120.400 0.163 0.000 2.117 222 D HA -0.219 4.421 4.640 0.000 0.000 0.197 222 D C 2.095 178.515 176.300 0.201 0.000 0.987 222 D CA 1.193 55.286 54.000 0.156 0.000 0.829 222 D CB 0.003 40.857 40.800 0.090 0.000 0.961 222 D HN 0.345 nan 8.370 nan 0.000 0.460 223 E N -0.378 119.918 120.200 0.160 0.000 2.110 223 E HA -0.123 4.227 4.350 0.000 0.000 0.193 223 E C 1.634 178.334 176.600 0.167 0.000 0.988 223 E CA 1.283 57.772 56.400 0.148 0.000 0.804 223 E CB 0.213 29.981 29.700 0.113 0.000 0.745 223 E HN 0.150 nan 8.360 nan 0.000 0.458 224 T N 0.140 114.803 114.554 0.181 0.000 2.809 224 T HA -0.100 4.250 4.350 0.000 0.000 0.260 224 T C 1.402 176.208 174.700 0.177 0.000 1.039 224 T CA 0.926 63.120 62.100 0.156 0.000 1.141 224 T CB -0.466 68.493 68.868 0.153 0.000 0.869 224 T HN 0.225 nan 8.240 nan 0.000 0.437 225 F N 2.151 122.174 119.950 0.123 0.000 2.091 225 F HA -0.078 4.449 4.527 0.000 0.000 0.299 225 F C 2.427 178.330 175.800 0.172 0.000 1.103 225 F CA 1.581 59.681 58.000 0.167 0.000 1.228 225 F CB -0.635 38.464 39.000 0.165 0.000 0.984 225 F HN 0.205 nan 8.300 nan 0.000 0.477 226 G N 0.100 109.147 108.800 0.412 0.000 2.422 226 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 226 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 226 G C 1.521 176.526 174.900 0.174 0.000 1.140 226 G CA 0.866 46.148 45.100 0.304 0.000 0.775 226 G HN 0.439 nan 8.290 nan 0.000 0.545 227 L N 0.679 121.982 121.223 0.133 0.000 1.994 227 L HA 0.050 4.390 4.340 0.000 0.000 0.208 227 L C 2.636 179.504 176.870 -0.005 0.000 1.071 227 L CA 1.532 56.434 54.840 0.103 0.000 0.745 227 L CB -0.426 41.681 42.059 0.080 0.000 0.892 227 L HN 0.242 nan 8.230 nan 0.000 0.431 228 I N -0.362 120.139 120.570 -0.115 0.000 2.226 228 I HA -0.256 3.914 4.170 0.000 0.000 0.245 228 I C 2.185 178.133 176.117 -0.282 0.000 1.100 228 I CA 1.513 62.637 61.300 -0.294 0.000 1.374 228 I CB -0.491 37.253 38.000 -0.427 0.000 1.057 228 I HN 0.351 nan 8.210 nan 0.000 0.413 229 D N 0.511 120.836 120.400 -0.125 0.000 2.149 229 D HA -0.161 4.479 4.640 0.000 0.000 0.198 229 D C 2.114 178.487 176.300 0.121 0.000 0.990 229 D CA 1.507 55.578 54.000 0.117 0.000 0.839 229 D CB 0.034 40.996 40.800 0.269 0.000 0.948 229 D HN 0.187 nan 8.370 nan 0.000 0.460 230 T N -0.321 114.310 114.554 0.129 0.000 2.708 230 T HA -0.095 4.255 4.350 0.000 0.000 0.266 230 T C 1.938 176.769 174.700 0.219 0.000 1.037 230 T CA 1.681 63.895 62.100 0.190 0.000 1.146 230 T CB -0.495 68.525 68.868 0.253 0.000 0.865 230 T HN 0.234 nan 8.240 nan 0.000 0.435 231 A N 1.399 124.310 122.820 0.152 0.000 1.902 231 A HA -0.117 4.203 4.320 0.000 0.000 0.217 231 A C 2.205 179.791 177.584 0.003 0.000 1.181 231 A CA 1.995 54.062 52.037 0.051 0.000 0.623 231 A CB -0.570 18.224 19.000 -0.342 0.000 0.818 231 A HN 0.477 nan 8.150 nan 0.000 0.443 232 E N 0.249 120.396 120.200 -0.088 0.000 2.150 232 E HA -0.179 4.171 4.350 0.000 0.000 0.193 232 E C 1.904 178.531 176.600 0.046 0.000 0.985 232 E CA 1.700 58.044 56.400 -0.093 0.000 0.814 232 E CB -0.164 29.366 29.700 -0.284 0.000 0.752 232 E HN 0.443 nan 8.360 nan 0.000 0.466 233 K N 0.123 120.581 120.400 0.096 0.000 2.026 233 K HA -0.051 4.270 4.320 0.000 0.000 0.208 233 K C 2.249 178.896 176.600 0.077 0.000 1.048 233 K CA 1.764 58.114 56.287 0.105 0.000 0.929 233 K CB -1.025 31.545 32.500 0.118 0.000 0.713 233 K HN 0.099 nan 8.250 nan 0.000 0.439 234 S N -0.401 115.357 115.700 0.097 0.000 2.359 234 S HA -0.144 4.326 4.470 0.000 0.000 0.224 234 S C 1.978 176.601 174.600 0.039 0.000 1.035 234 S CA 1.519 59.770 58.200 0.085 0.000 1.018 234 S CB -0.677 62.622 63.200 0.165 0.000 0.876 234 S HN 0.472 nan 8.310 nan 0.000 0.448 235 A N 0.869 123.720 122.820 0.052 0.000 1.908 235 A HA -0.203 4.118 4.320 0.000 0.000 0.218 235 A C 2.183 179.769 177.584 0.004 0.000 1.181 235 A CA 1.968 54.024 52.037 0.031 0.000 0.627 235 A CB -0.996 18.038 19.000 0.057 0.000 0.818 235 A HN 0.753 nan 8.150 nan 0.000 0.445 236 Q N -0.298 119.516 119.800 0.024 0.000 2.050 236 Q HA -0.141 4.200 4.340 0.000 0.000 0.202 236 Q C 2.014 178.003 176.000 -0.019 0.000 0.980 236 Q CA 2.033 57.849 55.803 0.023 0.000 0.840 236 Q CB -0.234 28.537 28.738 0.055 0.000 0.898 236 Q HN 0.422 nan 8.270 nan 0.000 0.424 237 V N 1.229 121.126 119.914 -0.029 0.000 2.287 237 V HA -0.308 3.812 4.120 0.000 0.000 0.248 237 V C 2.409 178.407 176.094 -0.161 0.000 1.053 237 V CA 1.740 64.001 62.300 -0.065 0.000 1.027 237 V CB -0.593 31.204 31.823 -0.042 0.000 0.646 237 V HN 0.406 nan 8.190 nan 0.000 0.447 238 L N -0.495 120.589 121.223 -0.232 0.000 2.042 238 L HA -0.185 4.155 4.340 0.000 0.000 0.210 238 L C 2.488 178.997 176.870 -0.602 0.000 1.076 238 L CA 1.267 55.772 54.840 -0.559 0.000 0.749 238 L CB -0.742 41.006 42.059 -0.518 0.000 0.893 238 L HN 0.204 nan 8.230 nan 0.000 0.432 239 V N -0.099 119.682 119.914 -0.222 0.000 2.343 239 V HA -0.300 3.820 4.120 0.000 0.000 0.247 239 V C 2.506 178.575 176.094 -0.042 0.000 1.051 239 V CA 1.777 64.048 62.300 -0.048 0.000 1.036 239 V CB -0.514 31.327 31.823 0.030 0.000 0.654 239 V HN 0.426 nan 8.190 nan 0.000 0.451 240 K N -0.364 119.996 120.400 -0.067 0.000 2.032 240 K HA -0.154 4.166 4.320 0.000 0.000 0.209 240 K C 2.074 178.645 176.600 -0.048 0.000 1.048 240 K CA 1.589 57.852 56.287 -0.040 0.000 0.927 240 K CB -0.480 31.998 32.500 -0.036 0.000 0.712 240 K HN 0.322 nan 8.250 nan 0.000 0.441 241 V N 0.776 120.615 119.914 -0.126 0.000 2.295 241 V HA -0.270 3.850 4.120 0.000 0.000 0.246 241 V C 2.004 178.108 176.094 0.016 0.000 1.049 241 V CA 1.711 63.951 62.300 -0.101 0.000 1.024 241 V CB -0.644 31.065 31.823 -0.190 0.000 0.648 241 V HN 0.322 nan 8.190 nan 0.000 0.447 242 Y N 0.155 120.455 120.300 -0.001 0.000 2.224 242 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 242 Y C 2.826 178.726 175.900 0.000 0.000 1.146 242 Y CA 0.924 59.022 58.100 -0.004 0.000 1.182 242 Y CB -0.289 38.166 38.460 -0.008 0.000 0.983 242 Y HN 0.209 nan 8.280 nan 0.000 0.524 243 S N 0.078 115.864 115.700 0.144 0.000 2.423 243 S HA -0.148 4.322 4.470 0.000 0.000 0.231 243 S C 1.619 176.254 174.600 0.058 0.000 1.014 243 S CA 1.058 59.307 58.200 0.082 0.000 0.965 243 S CB -0.243 62.989 63.200 0.053 0.000 0.785 243 S HN 0.432 nan 8.310 nan 0.000 0.495 244 M N 0.302 119.934 119.600 0.054 0.000 2.561 244 M HA 0.169 4.649 4.480 0.000 0.000 0.238 244 M C 1.449 177.777 176.300 0.046 0.000 1.131 244 M CA 0.459 55.783 55.300 0.039 0.000 1.046 244 M CB 0.282 32.897 32.600 0.025 0.000 1.532 244 M HN 0.497 nan 8.290 nan 0.000 0.497 245 G N 0.197 109.037 108.800 0.067 0.000 2.184 245 G HA2 -0.014 3.946 3.960 0.000 0.000 0.206 245 G HA3 -0.014 3.946 3.960 0.000 0.000 0.206 245 G C 0.364 175.312 174.900 0.079 0.000 0.995 245 G CA -0.312 44.824 45.100 0.060 0.000 0.651 245 G HN 0.888 nan 8.290 nan 0.000 0.511 246 G N -0.906 107.972 108.800 0.130 0.000 2.603 246 G HA2 0.236 4.196 3.960 0.000 0.000 0.686 246 G HA3 0.236 4.196 3.960 0.000 0.000 0.686 246 G C -0.108 174.860 174.900 0.115 0.000 1.286 246 G CA -0.128 45.079 45.100 0.178 0.000 0.871 246 G HN 1.013 nan 8.290 nan 0.000 0.568 247 M N 1.470 121.144 119.600 0.122 0.000 2.217 247 M HA 0.392 4.872 4.480 0.000 0.000 0.352 247 M C 1.686 178.016 176.300 0.050 0.000 1.376 247 M CA 0.834 56.176 55.300 0.071 0.000 1.107 247 M CB 1.034 33.679 32.600 0.075 0.000 1.723 247 M HN 0.889 nan 8.290 nan 0.000 0.461 248 G N 2.762 111.583 108.800 0.035 0.000 2.492 248 G HA2 0.025 3.985 3.960 0.000 0.000 0.214 248 G HA3 0.025 3.985 3.960 0.000 0.000 0.214 248 G C 0.357 175.272 174.900 0.025 0.000 1.147 248 G CA 0.251 45.368 45.100 0.027 0.000 0.809 248 G HN 0.697 nan 8.290 nan 0.000 0.533 249 Q N -1.251 118.564 119.800 0.025 0.000 2.590 249 Q HA 0.641 4.981 4.340 0.000 0.000 0.295 249 Q C -1.683 174.332 176.000 0.026 0.000 0.973 249 Q CA -0.644 55.174 55.803 0.024 0.000 0.768 249 Q CB 1.411 30.160 28.738 0.019 0.000 1.479 249 Q HN -0.014 nan 8.270 nan 0.000 0.419 250 T N -0.647 113.924 114.554 0.028 0.000 2.693 250 T HA 0.519 4.869 4.350 0.000 0.000 0.304 250 T C -1.100 173.619 174.700 0.032 0.000 1.471 250 T CA -0.714 61.404 62.100 0.031 0.000 0.993 250 T CB 1.096 69.990 68.868 0.043 0.000 1.554 250 T HN 0.539 nan 8.240 nan 0.000 0.496 251 I N 3.440 124.032 120.570 0.037 0.000 2.533 251 I HA 0.252 4.422 4.170 0.000 0.000 0.284 251 I C 1.182 177.328 176.117 0.048 0.000 1.109 251 I CA -0.299 61.023 61.300 0.036 0.000 1.412 251 I CB 1.016 39.038 38.000 0.036 0.000 1.396 251 I HN 0.661 nan 8.210 nan 0.000 0.543 252 S N 5.045 120.768 115.700 0.038 0.000 2.614 252 S HA 0.389 4.859 4.470 0.000 0.000 0.265 252 S C 1.199 175.829 174.600 0.050 0.000 1.303 252 S CA -0.211 58.014 58.200 0.042 0.000 1.000 252 S CB 1.733 64.951 63.200 0.030 0.000 0.935 252 S HN 0.719 nan 8.310 nan 0.000 0.551 253 A N 1.797 124.651 122.820 0.058 0.000 1.908 253 A HA 0.099 4.419 4.320 0.000 0.000 0.218 253 A C 2.403 180.010 177.584 0.039 0.000 1.181 253 A CA 1.928 54.005 52.037 0.066 0.000 0.627 253 A CB -1.717 17.324 19.000 0.069 0.000 0.818 253 A HN 1.391 nan 8.150 nan 0.000 0.445 254 A N -0.313 122.524 122.820 0.029 0.000 1.933 254 A HA -0.169 4.151 4.320 0.000 0.000 0.218 254 A C 1.915 179.503 177.584 0.007 0.000 1.175 254 A CA 1.685 53.732 52.037 0.017 0.000 0.628 254 A CB -0.492 18.518 19.000 0.016 0.000 0.814 254 A HN 0.652 nan 8.150 nan 0.000 0.444 255 E N -0.158 120.047 120.200 0.008 0.000 2.047 255 E HA -0.128 4.222 4.350 0.000 0.000 0.191 255 E C 1.942 178.530 176.600 -0.020 0.000 0.987 255 E CA 1.130 57.530 56.400 -0.000 0.000 0.799 255 E CB -0.296 29.407 29.700 0.006 0.000 0.752 255 E HN 0.618 nan 8.360 nan 0.000 0.449 256 L N 0.712 121.919 121.223 -0.027 0.000 2.042 256 L HA -0.215 4.125 4.340 0.000 0.000 0.210 256 L C 2.427 179.233 176.870 -0.107 0.000 1.076 256 L CA 0.993 55.777 54.840 -0.093 0.000 0.749 256 L CB -0.396 41.625 42.059 -0.063 0.000 0.893 256 L HN 0.176 nan 8.230 nan 0.000 0.432 257 I N -0.198 120.342 120.570 -0.049 0.000 2.179 257 I HA -0.294 3.876 4.170 0.000 0.000 0.242 257 I C 2.816 178.914 176.117 -0.032 0.000 1.088 257 I CA 1.252 62.530 61.300 -0.038 0.000 1.357 257 I CB -0.501 37.495 38.000 -0.007 0.000 1.051 257 I HN 0.201 nan 8.210 nan 0.000 0.409 258 A N 0.598 123.406 122.820 -0.019 0.000 1.902 258 A HA -0.223 4.098 4.320 0.000 0.000 0.217 258 A C 2.260 179.846 177.584 0.004 0.000 1.181 258 A CA 1.585 53.616 52.037 -0.010 0.000 0.623 258 A CB -0.822 18.175 19.000 -0.005 0.000 0.818 258 A HN 0.381 nan 8.150 nan 0.000 0.443 259 L N 0.086 121.312 121.223 0.006 0.000 2.017 259 L HA -0.040 4.300 4.340 0.000 0.000 0.208 259 L C 2.448 179.373 176.870 0.091 0.000 1.073 259 L CA 2.335 57.215 54.840 0.066 0.000 0.745 259 L CB -1.079 40.960 42.059 -0.034 0.000 0.894 259 L HN 0.314 nan 8.230 nan 0.000 0.432 260 G N -0.924 107.854 108.800 -0.037 0.000 2.446 260 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 260 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 260 G C 1.726 176.631 174.900 0.009 0.000 1.168 260 G CA 0.941 46.013 45.100 -0.048 0.000 0.771 260 G HN 0.431 nan 8.290 nan 0.000 0.551 261 K N 0.047 120.444 120.400 -0.006 0.000 2.009 261 K HA -0.113 4.207 4.320 0.000 0.000 0.210 261 K C 2.601 179.179 176.600 -0.037 0.000 1.049 261 K CA 1.045 57.322 56.287 -0.017 0.000 0.929 261 K CB -0.183 32.303 32.500 -0.023 0.000 0.714 261 K HN 0.089 nan 8.250 nan 0.000 0.440 262 R N 0.241 120.709 120.500 -0.054 0.000 2.091 262 R HA -0.123 4.218 4.340 0.000 0.000 0.238 262 R C 1.604 177.706 176.300 -0.330 0.000 1.136 262 R CA 1.601 57.579 56.100 -0.204 0.000 0.959 262 R CB -0.371 29.771 30.300 -0.263 0.000 0.856 262 R HN 0.234 nan 8.270 nan 0.000 0.437 263 F N -0.250 119.664 119.950 -0.060 0.000 2.732 263 F HA 0.261 4.788 4.527 0.000 0.000 0.303 263 F C 1.367 177.138 175.800 -0.048 0.000 1.110 263 F CA 0.566 58.532 58.000 -0.056 0.000 1.355 263 F CB 0.260 39.216 39.000 -0.073 0.000 1.081 263 F HN 0.268 nan 8.300 nan 0.000 0.565 264 G N 1.636 110.470 108.800 0.056 0.000 2.273 264 G HA2 -0.195 3.765 3.960 0.000 0.000 0.280 264 G HA3 -0.195 3.765 3.960 0.000 0.000 0.280 264 G C -0.102 174.822 174.900 0.039 0.000 1.047 264 G CA 0.330 45.447 45.100 0.029 0.000 0.869 264 G HN 0.459 nan 8.290 nan 0.000 0.502 265 V N -3.501 116.435 119.914 0.036 0.000 2.815 265 V HA 0.914 5.034 4.120 0.000 0.000 0.314 265 V C 0.286 176.376 176.094 -0.007 0.000 1.064 265 V CA -0.628 61.679 62.300 0.012 0.000 0.952 265 V CB 2.183 33.999 31.823 -0.012 0.000 1.020 265 V HN 0.294 nan 8.190 nan 0.000 0.439 266 T N 4.969 119.528 114.554 0.008 0.000 2.781 266 T HA 0.497 4.847 4.350 0.000 0.000 0.305 266 T C -2.531 172.189 174.700 0.033 0.000 1.001 266 T CA -0.688 61.422 62.100 0.017 0.000 0.950 266 T CB 0.836 69.725 68.868 0.034 0.000 0.955 266 T HN 0.716 nan 8.240 nan 0.000 0.471 267 P HA 0.192 nan 4.420 nan 0.000 0.275 267 P C -0.080 177.382 177.300 0.271 0.000 1.227 267 P CA -0.922 62.194 63.100 0.026 0.000 0.781 267 P CB 0.445 32.009 31.700 -0.226 0.000 0.906 268 L N 2.799 124.333 121.223 0.518 0.000 2.667 268 L HA -0.026 4.314 4.340 0.000 0.000 0.278 268 L C 1.441 178.503 176.870 0.320 0.000 1.217 268 L CA 0.565 55.637 54.840 0.386 0.000 0.935 268 L CB -0.532 41.741 42.059 0.357 0.000 1.193 268 L HN 0.569 nan 8.230 nan 0.000 0.493 269 A N 3.427 126.362 122.820 0.192 0.000 1.883 269 A HA -0.218 4.102 4.320 0.000 0.000 0.217 269 A C 2.210 179.873 177.584 0.131 0.000 1.186 269 A CA 2.111 54.235 52.037 0.145 0.000 0.624 269 A CB -0.986 18.072 19.000 0.096 0.000 0.822 269 A HN 1.006 nan 8.150 nan 0.000 0.444 270 S N 0.268 116.030 115.700 0.104 0.000 2.370 270 S HA -0.027 4.443 4.470 0.000 0.000 0.226 270 S C 2.091 176.722 174.600 0.052 0.000 1.033 270 S CA 1.502 59.742 58.200 0.066 0.000 1.011 270 S CB -0.779 62.450 63.200 0.049 0.000 0.852 270 S HN 0.972 nan 8.310 nan 0.000 0.457 271 A N 1.307 124.148 122.820 0.034 0.000 1.930 271 A HA 0.190 4.510 4.320 0.000 0.000 0.217 271 A C 2.197 179.862 177.584 0.136 0.000 1.175 271 A CA 1.231 53.235 52.037 -0.055 0.000 0.627 271 A CB -0.736 17.977 19.000 -0.478 0.000 0.815 271 A HN 0.454 nan 8.150 nan 0.000 0.443 272 L N -0.449 120.946 121.223 0.288 0.000 2.093 272 L HA 0.015 4.355 4.340 0.000 0.000 0.208 272 L C 2.711 179.674 176.870 0.155 0.000 1.085 272 L CA 1.705 56.717 54.840 0.287 0.000 0.755 272 L CB -0.657 41.553 42.059 0.253 0.000 0.904 272 L HN 0.359 nan 8.230 nan 0.000 0.435 273 A N -1.135 121.753 122.820 0.114 0.000 2.121 273 A HA 0.004 4.324 4.320 0.000 0.000 0.218 273 A C 1.373 178.993 177.584 0.061 0.000 1.154 273 A CA 0.414 52.496 52.037 0.076 0.000 0.679 273 A CB -0.633 18.404 19.000 0.061 0.000 0.795 273 A HN 0.339 nan 8.150 nan 0.000 0.458 274 L N 0.000 121.261 121.223 0.063 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.867 54.840 0.045 0.000 0.813 274 L CB 0.000 42.078 42.059 0.032 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502