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 2jbh_1_A DATA FIRST_RESID 7 DATA SEQUENCE EAPDYGRGVV IMDDWPGYDL NLFTYPQHYY GDLEYVLIPH GIIVDRIERL DATA SEQUENCE AKDIMKDIGY SDIMVLCVLK GGYKFXADLV EHLKNISRNS DRFVSMKVDF DATA SEQUENCE IRLKXXXXXX XXXXMQIIGG DDLSTLAGKN VLIVEDVVGT GRTMKALLSN DATA SEQUENCE IEKYKPNMIK VASLLVKRTX RSDGFRPDYA GFEIPNLFVV GYALDYNEYF DATA SEQUENCE RDLNHICVIN EHGKEKYRV 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.553 176.600 -0.078 0.000 1.382 7 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 7 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 8 A N 3.506 126.273 122.820 -0.089 0.000 2.507 8 A HA 0.445 4.765 4.320 0.000 0.000 0.235 8 A C -2.174 175.274 177.584 -0.227 0.000 1.070 8 A CA -0.617 51.342 52.037 -0.131 0.000 0.768 8 A CB -0.446 18.488 19.000 -0.111 0.000 1.011 8 A HN 0.375 nan 8.150 nan 0.000 0.502 9 P HA 0.191 nan 4.420 nan 0.000 0.271 9 P C -0.852 176.088 177.300 -0.601 0.000 1.218 9 P CA -0.220 62.597 63.100 -0.471 0.000 0.780 9 P CB 0.451 31.803 31.700 -0.580 0.000 0.901 10 D N 1.344 121.525 120.400 -0.365 0.000 2.402 10 D HA 0.019 4.659 4.640 0.000 0.000 0.235 10 D C 0.125 176.289 176.300 -0.227 0.000 1.226 10 D CA -0.169 53.672 54.000 -0.265 0.000 0.918 10 D CB -0.141 40.571 40.800 -0.147 0.000 1.043 10 D HN 0.204 nan 8.370 nan 0.000 0.506 11 Y N 2.022 122.290 120.300 -0.053 0.000 2.574 11 Y HA 0.075 4.625 4.550 -0.000 0.000 0.294 11 Y C 2.469 178.329 175.900 -0.066 0.000 1.142 11 Y CA 0.803 58.867 58.100 -0.060 0.000 1.314 11 Y CB -0.297 38.132 38.460 -0.051 0.000 0.991 11 Y HN 0.550 nan 8.280 nan 0.000 0.555 12 G N -0.219 108.611 108.800 0.050 0.000 2.509 12 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 12 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 12 G C 1.761 176.643 174.900 -0.031 0.000 1.124 12 G CA 0.252 45.347 45.100 -0.009 0.000 0.776 12 G HN 0.328 nan 8.290 nan 0.000 0.547 13 R N -0.161 120.321 120.500 -0.030 0.000 2.235 13 R HA 0.255 4.595 4.340 0.000 0.000 0.213 13 R C 1.638 177.915 176.300 -0.038 0.000 1.059 13 R CA 0.377 56.455 56.100 -0.037 0.000 0.997 13 R CB -0.164 30.110 30.300 -0.043 0.000 0.884 13 R HN 0.427 nan 8.270 nan 0.000 0.462 14 G N 0.171 108.949 108.800 -0.036 0.000 2.681 14 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 14 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 14 G C -0.439 174.389 174.900 -0.121 0.000 1.353 14 G CA -0.576 44.455 45.100 -0.114 0.000 0.872 14 G HN 0.036 nan 8.290 nan 0.000 0.557 15 V N 0.410 120.162 119.914 -0.270 0.000 2.479 15 V HA 0.339 4.460 4.120 0.000 0.000 0.281 15 V C 1.062 177.129 176.094 -0.046 0.000 1.031 15 V CA -0.094 62.099 62.300 -0.179 0.000 1.038 15 V CB 1.069 32.712 31.823 -0.299 0.000 0.981 15 V HN 0.819 nan 8.190 nan 0.000 0.478 16 V N 7.611 127.501 119.914 -0.040 0.000 2.385 16 V HA 0.332 4.452 4.120 0.000 0.000 0.269 16 V C 0.184 176.232 176.094 -0.077 0.000 1.043 16 V CA -0.170 62.108 62.300 -0.036 0.000 0.906 16 V CB 1.013 32.814 31.823 -0.036 0.000 0.995 16 V HN 0.629 nan 8.190 nan 0.000 0.467 17 I N 6.388 126.917 120.570 -0.069 0.000 2.297 17 I HA 0.302 4.472 4.170 0.000 0.000 0.291 17 I C 0.361 176.449 176.117 -0.049 0.000 1.033 17 I CA -0.140 61.063 61.300 -0.162 0.000 1.253 17 I CB 1.029 38.929 38.000 -0.166 0.000 1.396 17 I HN 0.420 nan 8.210 nan 0.000 0.476 18 M N 3.936 123.520 119.600 -0.026 0.000 2.241 18 M HA 0.099 4.579 4.480 0.000 0.000 0.335 18 M C 0.987 177.346 176.300 0.099 0.000 1.122 18 M CA -0.136 55.188 55.300 0.041 0.000 1.164 18 M CB 0.464 33.090 32.600 0.043 0.000 1.459 18 M HN 0.463 nan 8.290 nan 0.000 0.461 19 D N 1.456 121.896 120.400 0.068 0.000 2.190 19 D HA -0.186 4.454 4.640 0.000 0.000 0.200 19 D C 1.106 177.447 176.300 0.068 0.000 0.992 19 D CA 1.587 55.627 54.000 0.067 0.000 0.854 19 D CB -0.128 40.696 40.800 0.039 0.000 0.936 19 D HN 0.618 nan 8.370 nan 0.000 0.462 20 D N -1.225 119.215 120.400 0.067 0.000 2.328 20 D HA -0.117 4.523 4.640 0.000 0.000 0.221 20 D C 0.499 176.832 176.300 0.054 0.000 1.072 20 D CA -0.448 53.573 54.000 0.034 0.000 0.850 20 D CB -1.047 39.764 40.800 0.017 0.000 0.922 20 D HN 0.361 nan 8.370 nan 0.000 0.516 21 W N 3.385 124.623 121.300 -0.104 0.000 2.505 21 W HA 0.036 4.696 4.660 0.000 0.000 0.332 21 W C -1.563 174.804 176.519 -0.254 0.000 1.434 21 W CA -1.319 55.935 57.345 -0.153 0.000 1.320 21 W CB 0.773 30.165 29.460 -0.113 0.000 1.363 21 W HN 0.009 nan 8.180 nan 0.000 0.565 22 P HA 0.069 nan 4.420 nan 0.000 0.236 22 P C 0.848 177.285 177.300 -1.438 0.000 1.177 22 P CA 1.299 63.814 63.100 -0.975 0.000 0.773 22 P CB 0.341 31.617 31.700 -0.706 0.000 0.878 23 G N 0.009 107.491 108.800 -2.198 0.000 2.725 23 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 23 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 23 G C -1.314 172.950 174.900 -1.060 0.000 1.357 23 G CA -0.679 43.533 45.100 -1.479 0.000 0.866 23 G HN 0.159 nan 8.290 nan 0.000 0.548 24 Y N 0.242 120.425 120.300 -0.195 0.000 2.446 24 Y HA 0.528 5.078 4.550 0.000 0.000 0.338 24 Y C 0.544 176.467 175.900 0.039 0.000 1.055 24 Y CA -0.495 57.581 58.100 -0.041 0.000 1.101 24 Y CB 1.665 40.145 38.460 0.033 0.000 1.221 24 Y HN 0.579 nan 8.280 nan 0.000 0.460 25 D N 2.276 122.838 120.400 0.270 0.000 2.348 25 D HA 0.065 4.705 4.640 0.000 0.000 0.253 25 D C 0.780 177.257 176.300 0.293 0.000 1.161 25 D CA 0.306 54.420 54.000 0.191 0.000 0.876 25 D CB 1.178 42.052 40.800 0.124 0.000 1.160 25 D HN 0.657 nan 8.370 nan 0.000 0.459 26 L N 3.857 125.199 121.223 0.198 0.000 2.187 26 L HA -0.207 4.133 4.340 0.000 0.000 0.213 26 L C 1.836 178.929 176.870 0.373 0.000 1.100 26 L CA 1.109 56.084 54.840 0.226 0.000 0.765 26 L CB -0.368 41.660 42.059 -0.051 0.000 0.904 26 L HN 0.474 nan 8.230 nan 0.000 0.437 27 N N -0.592 118.269 118.700 0.267 0.000 2.520 27 N HA -0.090 4.650 4.740 0.000 0.000 0.185 27 N C 1.343 176.948 175.510 0.158 0.000 1.068 27 N CA 0.480 53.682 53.050 0.252 0.000 0.911 27 N CB 0.049 38.637 38.487 0.169 0.000 0.961 27 N HN 0.335 nan 8.380 nan 0.000 0.446 28 L N -0.723 120.568 121.223 0.114 0.000 2.640 28 L HA 0.280 4.620 4.340 0.000 0.000 0.230 28 L C -0.521 176.026 176.870 -0.539 0.000 1.123 28 L CA 0.003 54.725 54.840 -0.198 0.000 0.900 28 L CB 0.195 42.087 42.059 -0.278 0.000 1.146 28 L HN 0.018 nan 8.230 nan 0.000 0.484 29 F N -1.150 118.878 119.950 0.130 0.000 2.664 29 F HA 0.443 4.970 4.527 0.000 0.000 0.329 29 F C 0.674 176.602 175.800 0.213 0.000 1.090 29 F CA -0.989 57.094 58.000 0.139 0.000 0.978 29 F CB 1.406 40.430 39.000 0.041 0.000 1.378 29 F HN -0.289 nan 8.300 nan 0.000 0.495 30 T N -1.170 113.643 114.554 0.431 0.000 2.943 30 T HA 0.768 5.118 4.350 0.000 0.000 0.284 30 T C -1.216 173.686 174.700 0.338 0.000 1.015 30 T CA -0.457 61.750 62.100 0.177 0.000 1.042 30 T CB 1.617 70.527 68.868 0.071 0.000 1.055 30 T HN 0.667 nan 8.240 nan 0.000 0.500 31 Y N -2.186 118.244 120.300 0.217 0.000 2.713 31 Y HA 0.653 5.203 4.550 0.000 0.000 0.335 31 Y C -3.328 172.639 175.900 0.111 0.000 1.222 31 Y CA -2.819 55.399 58.100 0.197 0.000 1.061 31 Y CB -0.283 38.345 38.460 0.281 0.000 1.314 31 Y HN 0.474 nan 8.280 nan 0.000 0.453 32 P HA 0.169 nan 4.420 nan 0.000 0.267 32 P C -0.197 177.043 177.300 -0.100 0.000 1.209 32 P CA 0.094 63.144 63.100 -0.082 0.000 0.763 32 P CB 1.074 32.524 31.700 -0.417 0.000 0.816 33 Q N 1.597 121.358 119.800 -0.065 0.000 2.291 33 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 33 Q C 1.692 177.773 176.000 0.134 0.000 0.970 33 Q CA 1.012 56.860 55.803 0.074 0.000 0.876 33 Q CB -0.316 28.430 28.738 0.015 0.000 0.935 33 Q HN 0.666 nan 8.270 nan 0.000 0.455 34 H N -1.592 117.473 119.070 -0.009 0.000 2.543 34 H HA -0.117 4.439 4.556 0.000 0.000 0.286 34 H C 0.404 175.752 175.328 0.032 0.000 1.037 34 H CA 0.839 56.848 56.048 -0.064 0.000 1.250 34 H CB -0.228 29.397 29.762 -0.229 0.000 1.373 34 H HN 0.342 nan 8.280 nan 0.000 0.580 35 Y N -0.155 120.226 120.300 0.135 0.000 2.485 35 Y HA 0.117 4.667 4.550 0.000 0.000 0.260 35 Y C 0.389 176.456 175.900 0.280 0.000 1.173 35 Y CA -1.749 56.504 58.100 0.256 0.000 1.252 35 Y CB -0.817 37.783 38.460 0.233 0.000 1.123 35 Y HN 0.083 nan 8.280 nan 0.000 0.524 36 Y N 1.439 121.954 120.300 0.359 0.000 2.721 36 Y HA 0.312 4.862 4.550 0.000 0.000 0.329 36 Y C 1.393 177.411 175.900 0.197 0.000 1.211 36 Y CA 1.000 59.278 58.100 0.296 0.000 1.512 36 Y CB 0.242 38.885 38.460 0.305 0.000 1.249 36 Y HN 0.453 nan 8.280 nan 0.000 0.549 37 G N 4.238 112.751 108.800 -0.479 0.000 2.176 37 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 37 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 37 G C 0.528 175.399 174.900 -0.048 0.000 0.979 37 G CA 0.389 45.256 45.100 -0.388 0.000 0.641 37 G HN 0.628 nan 8.290 nan 0.000 0.530 38 D N -0.122 120.353 120.400 0.125 0.000 2.407 38 D HA 0.302 4.942 4.640 0.000 0.000 0.208 38 D C 1.073 177.449 176.300 0.127 0.000 1.083 38 D CA 0.314 54.498 54.000 0.308 0.000 0.844 38 D CB 0.627 41.806 40.800 0.631 0.000 0.967 38 D HN 0.458 nan 8.370 nan 0.000 0.506 39 L N 0.568 121.773 121.223 -0.030 0.000 2.362 39 L HA 0.363 4.703 4.340 0.000 0.000 0.271 39 L C 1.362 178.134 176.870 -0.162 0.000 1.002 39 L CA -0.570 54.170 54.840 -0.167 0.000 0.818 39 L CB 2.998 44.926 42.059 -0.219 0.000 1.298 39 L HN -0.262 nan 8.230 nan 0.000 0.420 40 E N 1.785 121.869 120.200 -0.194 0.000 2.057 40 E HA -0.008 4.342 4.350 0.000 0.000 0.190 40 E C -0.887 175.729 176.600 0.026 0.000 0.969 40 E CA 0.782 57.133 56.400 -0.083 0.000 0.812 40 E CB 0.477 30.139 29.700 -0.064 0.000 0.777 40 E HN 0.553 nan 8.360 nan 0.000 0.455 41 Y N -3.559 116.658 120.300 -0.138 0.000 2.713 41 Y HA 0.464 5.014 4.550 0.000 0.000 0.335 41 Y C -1.198 174.632 175.900 -0.117 0.000 1.222 41 Y CA -1.511 56.514 58.100 -0.126 0.000 1.061 41 Y CB 0.877 39.246 38.460 -0.153 0.000 1.314 41 Y HN -0.338 nan 8.280 nan 0.000 0.453 42 V N 3.123 123.104 119.914 0.112 0.000 2.432 42 V HA 0.098 4.218 4.120 0.000 0.000 0.271 42 V C 0.635 176.868 176.094 0.232 0.000 1.046 42 V CA -0.104 62.212 62.300 0.027 0.000 0.945 42 V CB 0.859 32.605 31.823 -0.129 0.000 0.992 42 V HN 0.886 nan 8.190 nan 0.000 0.471 43 L N 6.327 127.616 121.223 0.110 0.000 2.102 43 L HA 0.372 4.712 4.340 0.000 0.000 0.202 43 L C 0.552 177.566 176.870 0.240 0.000 1.076 43 L CA 1.791 56.795 54.840 0.273 0.000 0.761 43 L CB 0.319 42.417 42.059 0.066 0.000 0.921 43 L HN 0.545 nan 8.230 nan 0.000 0.444 44 I N 0.242 120.802 120.570 -0.017 0.000 2.531 44 I HA 0.308 4.478 4.170 0.000 0.000 0.283 44 I C -2.442 173.562 176.117 -0.188 0.000 1.083 44 I CA -1.844 59.341 61.300 -0.192 0.000 1.071 44 I CB 1.629 39.257 38.000 -0.621 0.000 1.210 44 I HN -0.083 nan 8.210 nan 0.000 0.450 45 P HA -0.023 nan 4.420 nan 0.000 0.269 45 P C 0.795 178.105 177.300 0.017 0.000 1.209 45 P CA 0.078 63.055 63.100 -0.205 0.000 0.776 45 P CB 0.501 31.920 31.700 -0.468 0.000 0.876 46 H N 2.853 122.074 119.070 0.252 0.000 2.321 46 H HA -0.199 4.357 4.556 0.000 0.000 0.295 46 H C 1.907 177.235 175.328 0.001 0.000 1.102 46 H CA 2.671 58.742 56.048 0.038 0.000 1.266 46 H CB -0.661 29.112 29.762 0.019 0.000 1.363 46 H HN 0.562 nan 8.280 nan 0.000 0.492 47 G N 0.782 109.633 108.800 0.085 0.000 2.422 47 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 47 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 47 G C 2.033 176.907 174.900 -0.043 0.000 1.146 47 G CA 0.908 46.026 45.100 0.031 0.000 0.769 47 G HN 0.466 nan 8.290 nan 0.000 0.547 48 I N 0.405 120.947 120.570 -0.047 0.000 2.439 48 I HA -0.061 4.109 4.170 0.000 0.000 0.251 48 I C 2.544 178.701 176.117 0.067 0.000 1.139 48 I CA 0.432 61.741 61.300 0.015 0.000 1.438 48 I CB -0.146 37.875 38.000 0.036 0.000 1.085 48 I HN 0.159 nan 8.210 nan 0.000 0.427 49 I N 0.115 120.610 120.570 -0.124 0.000 2.179 49 I HA -0.268 3.902 4.170 0.000 0.000 0.242 49 I C 2.542 178.575 176.117 -0.140 0.000 1.088 49 I CA 1.306 62.506 61.300 -0.167 0.000 1.357 49 I CB -0.417 37.189 38.000 -0.657 0.000 1.051 49 I HN 0.002 nan 8.210 nan 0.000 0.409 50 V N 0.787 120.564 119.914 -0.227 0.000 2.343 50 V HA -0.297 3.823 4.120 0.000 0.000 0.247 50 V C 2.102 178.129 176.094 -0.112 0.000 1.051 50 V CA 2.023 64.238 62.300 -0.142 0.000 1.036 50 V CB -0.701 31.070 31.823 -0.085 0.000 0.654 50 V HN 0.401 nan 8.190 nan 0.000 0.451 51 D N -0.206 120.164 120.400 -0.050 0.000 2.123 51 D HA -0.195 4.445 4.640 0.000 0.000 0.196 51 D C 2.320 178.573 176.300 -0.079 0.000 0.992 51 D CA 1.403 55.383 54.000 -0.034 0.000 0.833 51 D CB -0.274 40.525 40.800 -0.002 0.000 0.954 51 D HN 0.244 nan 8.370 nan 0.000 0.455 52 R N 0.850 121.306 120.500 -0.073 0.000 2.075 52 R HA 0.014 4.354 4.340 0.000 0.000 0.232 52 R C 2.256 178.466 176.300 -0.149 0.000 1.126 52 R CA 0.813 56.816 56.100 -0.162 0.000 0.963 52 R CB -0.761 29.348 30.300 -0.318 0.000 0.858 52 R HN 0.186 nan 8.270 nan 0.000 0.435 53 I N 0.490 120.982 120.570 -0.130 0.000 2.286 53 I HA -0.243 3.927 4.170 0.000 0.000 0.248 53 I C 2.331 178.277 176.117 -0.286 0.000 1.115 53 I CA 1.588 62.805 61.300 -0.139 0.000 1.392 53 I CB -0.372 37.562 38.000 -0.110 0.000 1.065 53 I HN 0.393 nan 8.210 nan 0.000 0.418 54 E N 0.854 120.831 120.200 -0.372 0.000 2.097 54 E HA -0.319 4.031 4.350 0.000 0.000 0.196 54 E C 2.269 178.818 176.600 -0.084 0.000 1.000 54 E CA 1.437 57.721 56.400 -0.193 0.000 0.804 54 E CB 0.047 29.725 29.700 -0.036 0.000 0.740 54 E HN 0.165 nan 8.360 nan 0.000 0.454 55 R N 0.615 121.057 120.500 -0.097 0.000 2.066 55 R HA -0.049 4.291 4.340 0.000 0.000 0.232 55 R C 2.289 178.545 176.300 -0.073 0.000 1.131 55 R CA 1.251 57.302 56.100 -0.081 0.000 0.955 55 R CB -0.718 29.519 30.300 -0.105 0.000 0.851 55 R HN 0.236 nan 8.270 nan 0.000 0.432 56 L N 0.015 121.192 121.223 -0.077 0.000 2.042 56 L HA -0.160 4.180 4.340 0.000 0.000 0.210 56 L C 2.482 179.265 176.870 -0.145 0.000 1.076 56 L CA 1.556 56.354 54.840 -0.070 0.000 0.749 56 L CB -0.758 41.301 42.059 0.000 0.000 0.893 56 L HN 0.324 nan 8.230 nan 0.000 0.432 57 A N -0.033 122.720 122.820 -0.112 0.000 1.902 57 A HA -0.264 4.056 4.320 0.000 0.000 0.217 57 A C 2.399 179.932 177.584 -0.086 0.000 1.181 57 A CA 2.026 54.004 52.037 -0.099 0.000 0.623 57 A CB -0.446 18.551 19.000 -0.004 0.000 0.818 57 A HN 0.317 nan 8.150 nan 0.000 0.443 58 K N -0.589 119.779 120.400 -0.053 0.000 2.057 58 K HA -0.192 4.128 4.320 0.000 0.000 0.207 58 K C 1.439 178.013 176.600 -0.043 0.000 1.049 58 K CA 1.679 57.945 56.287 -0.035 0.000 0.931 58 K CB -0.181 32.306 32.500 -0.022 0.000 0.714 58 K HN 0.393 nan 8.250 nan 0.000 0.440 59 D N 0.647 121.017 120.400 -0.051 0.000 2.097 59 D HA -0.160 4.480 4.640 0.000 0.000 0.195 59 D C 1.870 178.142 176.300 -0.047 0.000 0.989 59 D CA 1.146 55.144 54.000 -0.002 0.000 0.827 59 D CB -0.149 40.696 40.800 0.074 0.000 0.966 59 D HN 0.258 nan 8.370 nan 0.000 0.456 60 I N 0.281 120.686 120.570 -0.276 0.000 2.226 60 I HA -0.238 3.932 4.170 0.000 0.000 0.245 60 I C 2.443 178.486 176.117 -0.124 0.000 1.100 60 I CA 0.714 61.789 61.300 -0.375 0.000 1.374 60 I CB -0.125 37.551 38.000 -0.540 0.000 1.057 60 I HN -0.003 nan 8.210 nan 0.000 0.413 61 M N 0.390 119.934 119.600 -0.093 0.000 2.117 61 M HA -0.241 4.239 4.480 0.000 0.000 0.262 61 M C 2.343 178.641 176.300 -0.002 0.000 1.065 61 M CA 1.742 57.015 55.300 -0.044 0.000 1.114 61 M CB -0.870 31.709 32.600 -0.036 0.000 1.361 61 M HN 0.165 nan 8.290 nan 0.000 0.408 62 K N 0.067 120.473 120.400 0.009 0.000 2.063 62 K HA -0.200 4.120 4.320 0.000 0.000 0.208 62 K C 1.344 177.993 176.600 0.082 0.000 1.048 62 K CA 1.831 58.140 56.287 0.038 0.000 0.928 62 K CB 0.094 32.614 32.500 0.035 0.000 0.713 62 K HN 0.233 nan 8.250 nan 0.000 0.442 63 D N 0.004 120.470 120.400 0.111 0.000 2.149 63 D HA -0.051 4.589 4.640 0.000 0.000 0.206 63 D C 1.657 178.092 176.300 0.225 0.000 0.967 63 D CA 1.438 55.540 54.000 0.169 0.000 0.848 63 D CB 0.196 41.145 40.800 0.248 0.000 0.998 63 D HN 0.534 nan 8.370 nan 0.000 0.474 64 I N -3.665 116.995 120.570 0.151 0.000 4.225 64 I HA 0.440 4.610 4.170 0.000 0.000 0.327 64 I C 1.521 177.568 176.117 -0.117 0.000 1.422 64 I CA -0.196 61.146 61.300 0.070 0.000 1.150 64 I CB 0.677 38.695 38.000 0.030 0.000 1.192 64 I HN -0.197 nan 8.210 nan 0.000 0.440 65 G N 1.619 110.403 108.800 -0.027 0.000 2.625 65 G HA2 -0.230 3.730 3.960 0.000 0.000 0.214 65 G HA3 -0.230 3.730 3.960 0.000 0.000 0.214 65 G C 1.296 176.141 174.900 -0.092 0.000 1.132 65 G CA 0.872 45.929 45.100 -0.072 0.000 0.782 65 G HN 0.780 nan 8.290 nan 0.000 0.538 66 Y N -0.287 119.991 120.300 -0.037 0.000 2.509 66 Y HA 0.418 4.968 4.550 -0.000 0.000 0.293 66 Y C 1.035 176.918 175.900 -0.028 0.000 1.133 66 Y CA 0.106 58.180 58.100 -0.044 0.000 1.283 66 Y CB -0.171 38.270 38.460 -0.031 0.000 1.001 66 Y HN 0.123 nan 8.280 nan 0.000 0.555 67 S N -0.684 114.626 115.700 -0.651 0.000 2.685 67 S HA 0.326 4.796 4.470 0.000 0.000 0.282 67 S C -1.457 172.978 174.600 -0.276 0.000 1.159 67 S CA -0.972 56.978 58.200 -0.416 0.000 0.833 67 S CB 0.800 63.680 63.200 -0.533 0.000 1.151 67 S HN 0.217 nan 8.310 nan 0.000 0.485 68 D N 1.319 121.625 120.400 -0.158 0.000 2.449 68 D HA 0.311 4.951 4.640 0.000 0.000 0.236 68 D C -0.402 175.822 176.300 -0.126 0.000 1.149 68 D CA 0.776 54.714 54.000 -0.104 0.000 0.878 68 D CB 0.192 40.955 40.800 -0.061 0.000 1.198 68 D HN 0.394 nan 8.370 nan 0.000 0.446 69 I N 1.721 122.232 120.570 -0.098 0.000 2.433 69 I HA 0.243 4.413 4.170 0.000 0.000 0.292 69 I C -0.058 176.012 176.117 -0.079 0.000 1.001 69 I CA -0.558 60.685 61.300 -0.094 0.000 1.119 69 I CB 1.332 39.275 38.000 -0.095 0.000 1.289 69 I HN 0.066 nan 8.210 nan 0.000 0.438 70 M N 6.317 125.873 119.600 -0.073 0.000 2.055 70 M HA 0.351 4.831 4.480 0.000 0.000 0.347 70 M C -0.837 175.409 176.300 -0.090 0.000 1.123 70 M CA -0.684 54.570 55.300 -0.077 0.000 1.035 70 M CB 1.436 33.998 32.600 -0.064 0.000 1.484 70 M HN 0.249 nan 8.290 nan 0.000 0.428 71 V N 4.860 124.701 119.914 -0.122 0.000 2.461 71 V HA 0.259 4.379 4.120 0.000 0.000 0.275 71 V C -0.405 175.574 176.094 -0.191 0.000 1.047 71 V CA -0.587 61.623 62.300 -0.150 0.000 0.955 71 V CB 1.394 33.111 31.823 -0.176 0.000 0.988 71 V HN 0.575 nan 8.190 nan 0.000 0.471 72 L N 6.718 127.851 121.223 -0.151 0.000 2.324 72 L HA 0.502 4.842 4.340 0.000 0.000 0.274 72 L C -0.271 176.524 176.870 -0.126 0.000 1.012 72 L CA 0.002 54.753 54.840 -0.149 0.000 0.859 72 L CB 0.950 42.964 42.059 -0.076 0.000 1.224 72 L HN 0.813 nan 8.230 nan 0.000 0.429 73 C N 5.463 124.644 119.300 -0.199 0.000 2.499 73 C HA 0.500 4.960 4.460 0.000 0.000 0.386 73 C C 0.437 175.456 174.990 0.049 0.000 1.293 73 C CA -0.611 58.360 59.018 -0.079 0.000 1.884 73 C CB -0.064 27.614 27.740 -0.104 0.000 2.509 73 C HN 0.584 nan 8.230 nan 0.000 0.566 74 V N 9.389 129.353 119.914 0.084 0.000 2.322 74 V HA 0.187 4.307 4.120 0.000 0.000 0.258 74 V C 0.573 176.754 176.094 0.144 0.000 1.074 74 V CA 0.042 62.405 62.300 0.105 0.000 0.909 74 V CB -0.235 31.642 31.823 0.090 0.000 1.090 74 V HN 0.752 nan 8.190 nan 0.000 0.486 75 L N 4.334 125.654 121.223 0.162 0.000 2.473 75 L HA 0.257 4.597 4.340 0.000 0.000 0.268 75 L C 1.493 178.438 176.870 0.124 0.000 1.215 75 L CA -0.046 54.895 54.840 0.167 0.000 0.823 75 L CB 0.540 42.688 42.059 0.149 0.000 1.099 75 L HN 0.558 nan 8.230 nan 0.000 0.483 76 K N 1.379 121.852 120.400 0.122 0.000 2.262 76 K HA 0.028 4.348 4.320 0.000 0.000 0.200 76 K C 1.858 178.592 176.600 0.222 0.000 1.049 76 K CA 0.801 57.182 56.287 0.157 0.000 0.979 76 K CB -0.026 32.542 32.500 0.114 0.000 0.773 76 K HN 0.906 nan 8.250 nan 0.000 0.474 77 G N 1.293 110.195 108.800 0.170 0.000 2.448 77 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 77 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 77 G C 1.391 176.381 174.900 0.149 0.000 1.127 77 G CA 0.865 46.055 45.100 0.150 0.000 0.766 77 G HN 0.404 nan 8.290 nan 0.000 0.552 78 G N -0.083 108.827 108.800 0.183 0.000 2.744 78 G HA2 -0.028 3.932 3.960 0.000 0.000 0.211 78 G HA3 -0.028 3.932 3.960 0.000 0.000 0.211 78 G C 1.388 176.391 174.900 0.171 0.000 1.143 78 G CA 0.807 46.032 45.100 0.208 0.000 0.788 78 G HN 0.626 nan 8.290 nan 0.000 0.534 79 Y N 0.676 121.038 120.300 0.103 0.000 2.181 79 Y HA 0.077 4.627 4.550 -0.000 0.000 0.288 79 Y C 2.493 178.411 175.900 0.030 0.000 1.146 79 Y CA 1.602 59.755 58.100 0.087 0.000 1.164 79 Y CB -0.014 38.493 38.460 0.078 0.000 0.982 79 Y HN -0.022 nan 8.280 nan 0.000 0.515 80 K N 0.355 120.191 120.400 -0.941 0.000 2.031 80 K HA -0.083 4.237 4.320 0.000 0.000 0.205 80 K C 0.995 177.380 176.600 -0.359 0.000 1.049 80 K CA 0.434 56.143 56.287 -0.963 0.000 0.939 80 K CB -0.732 30.914 32.500 -1.423 0.000 0.717 80 K HN 0.247 nan 8.250 nan 0.000 0.438 84 D N 0.322 120.786 120.400 0.107 0.000 2.149 84 D HA -0.041 4.599 4.640 0.000 0.000 0.201 84 D C 1.829 178.268 176.300 0.231 0.000 0.972 84 D CA 1.504 55.635 54.000 0.218 0.000 0.835 84 D CB -0.094 40.891 40.800 0.308 0.000 0.966 84 D HN 0.366 nan 8.370 nan 0.000 0.476 85 L N 0.531 121.786 121.223 0.053 0.000 2.027 85 L HA -0.119 4.221 4.340 0.000 0.000 0.206 85 L C 2.161 179.026 176.870 -0.007 0.000 1.074 85 L CA 1.302 56.111 54.840 -0.052 0.000 0.745 85 L CB -0.491 41.354 42.059 -0.357 0.000 0.898 85 L HN -0.130 nan 8.230 nan 0.000 0.433 86 V N -0.045 119.848 119.914 -0.035 0.000 2.332 86 V HA -0.260 3.860 4.120 0.000 0.000 0.248 86 V C 2.687 178.793 176.094 0.020 0.000 1.055 86 V CA 1.837 64.124 62.300 -0.022 0.000 1.038 86 V CB -0.725 31.078 31.823 -0.033 0.000 0.651 86 V HN 0.466 nan 8.190 nan 0.000 0.450 87 E N -0.373 119.859 120.200 0.053 0.000 2.085 87 E HA -0.227 4.123 4.350 0.000 0.000 0.194 87 E C 2.119 178.694 176.600 -0.041 0.000 0.994 87 E CA 1.646 58.053 56.400 0.012 0.000 0.801 87 E CB -0.403 29.306 29.700 0.015 0.000 0.743 87 E HN 0.749 nan 8.360 nan 0.000 0.453 88 H N 0.328 119.399 119.070 0.002 0.000 2.357 88 H HA 0.021 4.577 4.556 0.000 0.000 0.301 88 H C 2.249 177.567 175.328 -0.016 0.000 1.082 88 H CA 1.060 57.107 56.048 -0.002 0.000 1.342 88 H CB -0.241 29.521 29.762 0.000 0.000 1.389 88 H HN 0.033 nan 8.280 nan 0.000 0.511 89 L N 0.278 121.545 121.223 0.074 0.000 2.042 89 L HA -0.214 4.126 4.340 0.000 0.000 0.210 89 L C 2.225 179.101 176.870 0.011 0.000 1.076 89 L CA 1.459 56.308 54.840 0.016 0.000 0.749 89 L CB -0.287 41.758 42.059 -0.023 0.000 0.893 89 L HN 0.226 nan 8.230 nan 0.000 0.432 90 K N -0.165 120.236 120.400 0.002 0.000 2.057 90 K HA -0.216 4.104 4.320 0.000 0.000 0.207 90 K C 1.917 178.513 176.600 -0.007 0.000 1.049 90 K CA 1.711 57.996 56.287 -0.004 0.000 0.931 90 K CB -0.266 32.227 32.500 -0.011 0.000 0.714 90 K HN 0.203 nan 8.250 nan 0.000 0.440 91 N N 1.431 120.114 118.700 -0.028 0.000 2.069 91 N HA -0.179 4.561 4.740 0.000 0.000 0.191 91 N C 1.529 177.039 175.510 0.000 0.000 1.031 91 N CA 1.531 54.560 53.050 -0.036 0.000 0.852 91 N CB -0.163 38.268 38.487 -0.093 0.000 1.018 91 N HN 0.131 nan 8.380 nan 0.000 0.423 92 I N -0.522 120.059 120.570 0.017 0.000 2.163 92 I HA -0.228 3.942 4.170 0.000 0.000 0.243 92 I C 2.391 178.547 176.117 0.064 0.000 1.085 92 I CA 1.282 62.604 61.300 0.036 0.000 1.347 92 I CB -0.613 37.407 38.000 0.032 0.000 1.044 92 I HN 0.219 nan 8.210 nan 0.000 0.408 93 S N 0.778 116.519 115.700 0.069 0.000 2.469 93 S HA -0.150 4.320 4.470 0.000 0.000 0.238 93 S C 2.036 176.691 174.600 0.091 0.000 0.998 93 S CA 1.311 59.585 58.200 0.124 0.000 0.957 93 S CB -0.232 63.030 63.200 0.103 0.000 0.764 93 S HN 0.520 nan 8.310 nan 0.000 0.514 94 R N -0.617 119.907 120.500 0.040 0.000 2.225 94 R HA 0.318 4.658 4.340 0.000 0.000 0.194 94 R C 1.225 177.537 176.300 0.020 0.000 0.957 94 R CA 0.449 56.554 56.100 0.010 0.000 1.042 94 R CB -0.297 29.995 30.300 -0.013 0.000 1.004 94 R HN 0.221 nan 8.270 nan 0.000 0.509 95 N N 0.941 119.659 118.700 0.030 0.000 2.250 95 N HA 0.025 4.765 4.740 0.000 0.000 0.190 95 N C 0.313 175.848 175.510 0.040 0.000 1.116 95 N CA 0.626 53.692 53.050 0.026 0.000 0.881 95 N CB 1.093 39.587 38.487 0.013 0.000 1.006 95 N HN 0.329 nan 8.380 nan 0.000 0.491 96 S N -0.308 115.429 115.700 0.061 0.000 2.667 96 S HA 0.348 4.818 4.470 0.000 0.000 0.292 96 S C 0.231 174.896 174.600 0.108 0.000 1.108 96 S CA -0.378 57.861 58.200 0.065 0.000 0.992 96 S CB 1.521 64.751 63.200 0.050 0.000 1.269 96 S HN -0.195 nan 8.310 nan 0.000 0.528 97 D N -0.074 120.378 120.400 0.087 0.000 2.395 97 D HA 0.289 4.929 4.640 0.000 0.000 0.213 97 D C -0.095 176.224 176.300 0.032 0.000 1.110 97 D CA 0.104 54.171 54.000 0.112 0.000 0.835 97 D CB 0.140 40.977 40.800 0.062 0.000 0.965 97 D HN 0.347 nan 8.370 nan 0.000 0.505 98 R N 0.765 121.272 120.500 0.012 0.000 2.343 98 R HA 0.399 4.739 4.340 0.000 0.000 0.320 98 R C -1.089 175.199 176.300 -0.019 0.000 0.956 98 R CA -0.519 55.499 56.100 -0.136 0.000 0.836 98 R CB 0.525 30.784 30.300 -0.069 0.000 1.151 98 R HN -0.206 nan 8.270 nan 0.000 0.450 99 F N 1.492 121.440 119.950 -0.003 0.000 2.577 99 F HA 0.750 5.277 4.527 -0.000 0.000 0.318 99 F C -1.045 174.743 175.800 -0.021 0.000 1.065 99 F CA -1.417 56.576 58.000 -0.012 0.000 0.929 99 F CB 1.405 40.399 39.000 -0.011 0.000 1.237 99 F HN 0.102 nan 8.300 nan 0.000 0.468 100 V N 1.177 121.191 119.914 0.167 0.000 2.686 100 V HA 0.528 4.648 4.120 0.000 0.000 0.306 100 V C -0.823 175.307 176.094 0.060 0.000 1.065 100 V CA -0.479 61.861 62.300 0.067 0.000 0.894 100 V CB 2.065 33.877 31.823 -0.018 0.000 1.004 100 V HN 1.023 nan 8.190 nan 0.000 0.424 101 S N 7.246 122.972 115.700 0.042 0.000 2.505 101 S HA 0.612 5.082 4.470 0.000 0.000 0.276 101 S C -0.336 174.253 174.600 -0.018 0.000 1.274 101 S CA -0.241 57.968 58.200 0.015 0.000 1.053 101 S CB 0.047 63.255 63.200 0.013 0.000 0.919 101 S HN 0.654 nan 8.310 nan 0.000 0.490 102 M N 4.414 124.000 119.600 -0.023 0.000 2.465 102 M HA 0.468 4.948 4.480 0.000 0.000 0.316 102 M C -0.453 175.821 176.300 -0.043 0.000 1.121 102 M CA -0.613 54.661 55.300 -0.043 0.000 0.934 102 M CB 2.204 34.775 32.600 -0.048 0.000 1.692 102 M HN 0.472 nan 8.290 nan 0.000 0.444 103 K N 1.431 121.797 120.400 -0.056 0.000 2.281 103 K HA 0.817 5.137 4.320 0.000 0.000 0.242 103 K C -1.148 175.396 176.600 -0.094 0.000 0.971 103 K CA -0.910 55.342 56.287 -0.057 0.000 0.834 103 K CB 2.699 35.170 32.500 -0.050 0.000 1.181 103 K HN 0.561 nan 8.250 nan 0.000 0.435 104 V N -1.630 118.219 119.914 -0.108 0.000 2.876 104 V HA 0.659 4.779 4.120 0.000 0.000 0.312 104 V C -1.167 174.762 176.094 -0.275 0.000 1.085 104 V CA -0.631 61.530 62.300 -0.231 0.000 0.945 104 V CB 1.932 33.600 31.823 -0.258 0.000 1.017 104 V HN 0.808 nan 8.190 nan 0.000 0.428 105 D N 1.469 121.594 120.400 -0.459 0.000 2.626 105 D HA 0.736 5.376 4.640 0.000 0.000 0.278 105 D C -1.783 174.157 176.300 -0.601 0.000 1.211 105 D CA -0.351 53.445 54.000 -0.339 0.000 0.903 105 D CB 2.327 43.054 40.800 -0.122 0.000 1.408 105 D HN 0.529 nan 8.370 nan 0.000 0.454 106 F N 0.580 120.523 119.950 -0.012 0.000 2.574 106 F HA 0.510 5.037 4.527 -0.000 0.000 0.313 106 F C -0.254 175.545 175.800 -0.002 0.000 1.130 106 F CA -0.866 57.134 58.000 -0.000 0.000 0.936 106 F CB 1.503 40.502 39.000 -0.001 0.000 1.219 106 F HN 0.243 nan 8.300 nan 0.000 0.445 107 I N -0.435 120.235 120.570 0.166 0.000 2.934 107 I HA 0.773 4.943 4.170 0.000 0.000 0.306 107 I C -1.194 174.983 176.117 0.099 0.000 1.110 107 I CA -1.128 60.234 61.300 0.104 0.000 1.019 107 I CB 2.791 40.826 38.000 0.058 0.000 1.227 107 I HN 0.523 nan 8.210 nan 0.000 0.434 108 R N 3.476 124.020 120.500 0.072 0.000 2.637 108 R HA 0.740 5.080 4.340 0.000 0.000 0.291 108 R C -1.380 174.950 176.300 0.050 0.000 0.963 108 R CA -0.908 55.230 56.100 0.062 0.000 0.901 108 R CB 2.567 32.896 30.300 0.049 0.000 1.160 108 R HN 0.571 nan 8.270 nan 0.000 0.457 109 L N 2.244 123.496 121.223 0.048 0.000 2.317 109 L HA 0.547 4.887 4.340 0.000 0.000 0.281 109 L C 0.062 176.953 176.870 0.035 0.000 1.024 109 L CA -0.602 54.261 54.840 0.039 0.000 0.810 109 L CB 1.565 43.645 42.059 0.035 0.000 1.240 109 L HN 0.494 nan 8.230 nan 0.000 0.427 122 Q N 3.996 123.812 119.800 0.027 0.000 2.230 122 Q HA 0.653 4.993 4.340 0.000 0.000 0.253 122 Q C -1.031 174.993 176.000 0.039 0.000 0.919 122 Q CA -0.546 55.277 55.803 0.033 0.000 0.908 122 Q CB 2.491 31.247 28.738 0.029 0.000 1.245 122 Q HN 0.663 nan 8.270 nan 0.000 0.437 123 I N 3.594 124.193 120.570 0.049 0.000 2.315 123 I HA 0.298 4.468 4.170 0.000 0.000 0.291 123 I C -0.393 175.750 176.117 0.043 0.000 1.006 123 I CA -0.363 60.967 61.300 0.050 0.000 1.265 123 I CB 0.772 38.810 38.000 0.063 0.000 1.387 123 I HN 0.405 nan 8.210 nan 0.000 0.475 124 I N 5.835 126.428 120.570 0.038 0.000 2.359 124 I HA 0.556 4.726 4.170 0.000 0.000 0.294 124 I C 0.905 177.043 176.117 0.035 0.000 0.987 124 I CA -0.134 61.185 61.300 0.032 0.000 1.225 124 I CB 1.341 39.357 38.000 0.027 0.000 1.366 124 I HN 0.845 nan 8.210 nan 0.000 0.466 125 G N 4.155 112.971 108.800 0.027 0.000 2.593 125 G HA2 0.222 4.182 3.960 0.000 0.000 0.237 125 G HA3 0.222 4.182 3.960 0.000 0.000 0.237 125 G C 0.109 175.030 174.900 0.034 0.000 1.312 125 G CA -0.250 44.867 45.100 0.030 0.000 0.896 125 G HN 1.656 nan 8.290 nan 0.000 0.574 126 G N -1.694 107.138 108.800 0.053 0.000 2.781 126 G HA2 0.322 4.282 3.960 0.000 0.000 0.683 126 G HA3 0.322 4.282 3.960 0.000 0.000 0.683 126 G C -0.297 174.610 174.900 0.011 0.000 1.390 126 G CA 0.625 45.751 45.100 0.043 0.000 0.850 126 G HN 1.409 nan 8.290 nan 0.000 0.557 127 D N -0.029 120.365 120.400 -0.009 0.000 2.384 127 D HA 0.352 4.992 4.640 0.000 0.000 0.244 127 D C 0.712 176.970 176.300 -0.070 0.000 1.251 127 D CA 0.049 54.030 54.000 -0.031 0.000 0.961 127 D CB 0.397 41.174 40.800 -0.039 0.000 1.116 127 D HN 0.539 nan 8.370 nan 0.000 0.484 128 D N 0.519 120.879 120.400 -0.068 0.000 2.412 128 D HA -0.049 4.591 4.640 0.000 0.000 0.257 128 D C 0.926 177.111 176.300 -0.193 0.000 1.217 128 D CA 0.097 54.040 54.000 -0.096 0.000 0.897 128 D CB 0.358 41.129 40.800 -0.049 0.000 1.132 128 D HN 0.245 nan 8.370 nan 0.000 0.493 129 L N 3.060 124.052 121.223 -0.385 0.000 2.610 129 L HA -0.096 4.244 4.340 0.000 0.000 0.232 129 L C 2.266 178.744 176.870 -0.653 0.000 1.149 129 L CA 0.384 54.820 54.840 -0.674 0.000 0.872 129 L CB -0.446 40.951 42.059 -1.103 0.000 0.992 129 L HN 0.396 nan 8.230 nan 0.000 0.447 130 S N -1.257 114.259 115.700 -0.306 0.000 2.442 130 S HA -0.175 4.295 4.470 0.000 0.000 0.236 130 S C 2.016 176.596 174.600 -0.035 0.000 1.007 130 S CA 1.351 59.537 58.200 -0.023 0.000 0.965 130 S CB -0.847 62.391 63.200 0.063 0.000 0.773 130 S HN 0.584 nan 8.310 nan 0.000 0.504 131 T N 0.460 114.965 114.554 -0.080 0.000 3.051 131 T HA 0.161 4.511 4.350 0.000 0.000 0.269 131 T C 1.516 176.187 174.700 -0.049 0.000 1.127 131 T CA 0.614 62.682 62.100 -0.052 0.000 1.107 131 T CB -0.709 68.125 68.868 -0.056 0.000 0.898 131 T HN 0.444 nan 8.240 nan 0.000 0.517 132 L N 0.569 121.749 121.223 -0.071 0.000 2.492 132 L HA 0.332 4.672 4.340 0.000 0.000 0.223 132 L C 1.804 178.686 176.870 0.019 0.000 1.132 132 L CA -0.188 54.631 54.840 -0.035 0.000 0.850 132 L CB -0.738 41.290 42.059 -0.052 0.000 0.966 132 L HN 0.306 nan 8.230 nan 0.000 0.454 133 A N 0.585 123.429 122.820 0.040 0.000 2.566 133 A HA 0.319 4.639 4.320 0.000 0.000 0.245 133 A C 1.490 179.098 177.584 0.039 0.000 1.056 133 A CA 0.745 52.818 52.037 0.060 0.000 0.757 133 A CB -0.419 18.620 19.000 0.066 0.000 0.979 133 A HN 0.599 nan 8.150 nan 0.000 0.508 134 G N 1.703 110.529 108.800 0.044 0.000 2.168 134 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 134 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 134 G C 0.273 175.190 174.900 0.029 0.000 0.977 134 G CA 0.857 45.979 45.100 0.037 0.000 0.659 134 G HN 0.757 nan 8.290 nan 0.000 0.533 135 K N 0.132 120.545 120.400 0.021 0.000 2.211 135 K HA 0.402 4.722 4.320 0.000 0.000 0.237 135 K C 0.104 176.707 176.600 0.005 0.000 1.002 135 K CA -0.920 55.368 56.287 0.003 0.000 0.885 135 K CB 0.648 33.142 32.500 -0.011 0.000 1.136 135 K HN 0.298 nan 8.250 nan 0.000 0.448 136 N N 0.287 118.974 118.700 -0.020 0.000 2.426 136 N HA 0.223 4.963 4.740 0.000 0.000 0.257 136 N C -0.997 174.502 175.510 -0.019 0.000 1.002 136 N CA -0.427 52.612 53.050 -0.017 0.000 0.942 136 N CB 1.229 39.674 38.487 -0.069 0.000 1.112 136 N HN 0.046 nan 8.380 nan 0.000 0.499 137 V N 3.317 123.236 119.914 0.008 0.000 2.398 137 V HA 0.314 4.434 4.120 0.000 0.000 0.286 137 V C -0.291 175.816 176.094 0.022 0.000 1.026 137 V CA -0.718 61.584 62.300 0.003 0.000 0.868 137 V CB 1.454 33.285 31.823 0.015 0.000 0.982 137 V HN 0.454 nan 8.190 nan 0.000 0.443 138 L N 7.074 128.296 121.223 -0.002 0.000 2.295 138 L HA 0.592 4.932 4.340 0.000 0.000 0.281 138 L C -0.381 176.490 176.870 0.002 0.000 1.018 138 L CA 0.222 55.073 54.840 0.018 0.000 0.841 138 L CB 0.801 42.846 42.059 -0.023 0.000 1.218 138 L HN 0.519 nan 8.230 nan 0.000 0.424 139 I N 5.211 125.810 120.570 0.048 0.000 2.474 139 I HA 0.295 4.465 4.170 0.000 0.000 0.287 139 I C -0.492 175.660 176.117 0.057 0.000 1.048 139 I CA -0.458 60.867 61.300 0.042 0.000 1.383 139 I CB 1.349 39.389 38.000 0.067 0.000 1.412 139 I HN 0.273 nan 8.210 nan 0.000 0.531 140 V N 5.682 125.611 119.914 0.025 0.000 2.376 140 V HA 0.373 4.493 4.120 0.000 0.000 0.287 140 V C -0.325 175.856 176.094 0.145 0.000 1.015 140 V CA -0.519 61.797 62.300 0.027 0.000 0.834 140 V CB 1.517 33.241 31.823 -0.165 0.000 1.001 140 V HN 0.701 nan 8.190 nan 0.000 0.428 141 E N 2.927 123.298 120.200 0.285 0.000 2.336 141 E HA 0.439 4.789 4.350 0.000 0.000 0.267 141 E C 0.320 177.113 176.600 0.323 0.000 0.906 141 E CA -0.551 56.000 56.400 0.252 0.000 0.781 141 E CB 1.910 31.714 29.700 0.174 0.000 1.261 141 E HN 0.601 nan 8.360 nan 0.000 0.436 142 D N 2.134 122.661 120.400 0.211 0.000 2.106 142 D HA -0.005 4.635 4.640 0.000 0.000 0.203 142 D C 0.274 176.613 176.300 0.066 0.000 0.977 142 D CA 0.741 54.829 54.000 0.147 0.000 0.844 142 D CB 0.016 40.889 40.800 0.121 0.000 1.002 142 D HN 0.120 nan 8.370 nan 0.000 0.461 143 V N 0.316 120.275 119.914 0.075 0.000 2.891 143 V HA 0.395 4.515 4.120 0.000 0.000 0.304 143 V C -1.620 174.520 176.094 0.076 0.000 1.171 143 V CA -0.927 61.406 62.300 0.055 0.000 0.943 143 V CB 2.302 34.139 31.823 0.023 0.000 1.037 143 V HN 0.007 nan 8.190 nan 0.000 0.427 144 V N 7.153 127.121 119.914 0.091 0.000 2.383 144 V HA 0.670 4.790 4.120 0.000 0.000 0.275 144 V C 1.004 177.152 176.094 0.090 0.000 1.036 144 V CA 0.902 63.266 62.300 0.106 0.000 0.889 144 V CB 0.820 32.752 31.823 0.183 0.000 0.985 144 V HN 1.087 nan 8.190 nan 0.000 0.459 145 G N 3.110 111.958 108.800 0.080 0.000 2.571 145 G HA2 0.004 3.964 3.960 0.000 0.000 0.225 145 G HA3 0.004 3.964 3.960 0.000 0.000 0.225 145 G C 1.431 176.376 174.900 0.075 0.000 1.731 145 G CA 0.934 46.080 45.100 0.076 0.000 0.858 145 G HN 0.667 nan 8.290 nan 0.000 0.611 146 T N -2.150 112.444 114.554 0.066 0.000 3.023 146 T HA 0.318 4.668 4.350 0.000 0.000 0.266 146 T C 1.997 176.745 174.700 0.079 0.000 1.093 146 T CA 1.244 63.382 62.100 0.063 0.000 1.129 146 T CB -0.035 68.862 68.868 0.048 0.000 0.899 146 T HN 1.742 nan 8.240 nan 0.000 0.491 147 G N 1.574 110.421 108.800 0.079 0.000 2.199 147 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 147 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 147 G C 1.099 175.992 174.900 -0.012 0.000 0.982 147 G CA 0.406 45.556 45.100 0.083 0.000 0.632 147 G HN 0.545 nan 8.290 nan 0.000 0.529 148 R N -0.077 120.425 120.500 0.003 0.000 2.091 148 R HA -0.054 4.286 4.340 0.000 0.000 0.238 148 R C 2.715 178.982 176.300 -0.054 0.000 1.136 148 R CA 2.018 58.110 56.100 -0.013 0.000 0.959 148 R CB -0.598 29.707 30.300 0.007 0.000 0.856 148 R HN 0.455 nan 8.270 nan 0.000 0.437 149 T N 0.936 115.455 114.554 -0.059 0.000 2.708 149 T HA -0.108 4.242 4.350 0.000 0.000 0.266 149 T C 1.840 176.453 174.700 -0.146 0.000 1.037 149 T CA 1.125 63.184 62.100 -0.068 0.000 1.146 149 T CB -0.031 68.817 68.868 -0.033 0.000 0.865 149 T HN 0.076 nan 8.240 nan 0.000 0.435 150 M N 1.063 120.493 119.600 -0.282 0.000 2.175 150 M HA 0.017 4.497 4.480 0.000 0.000 0.264 150 M C 2.127 178.124 176.300 -0.506 0.000 1.063 150 M CA 1.430 56.411 55.300 -0.531 0.000 1.119 150 M CB -0.873 31.068 32.600 -1.097 0.000 1.377 150 M HN 0.235 nan 8.290 nan 0.000 0.415 151 K N 0.000 120.172 120.400 -0.381 0.000 2.057 151 K HA -0.090 4.230 4.320 0.000 0.000 0.207 151 K C 2.090 178.644 176.600 -0.076 0.000 1.049 151 K CA 1.552 57.751 56.287 -0.146 0.000 0.931 151 K CB -0.220 32.267 32.500 -0.022 0.000 0.714 151 K HN 0.289 nan 8.250 nan 0.000 0.440 152 A N 1.341 124.119 122.820 -0.071 0.000 1.898 152 A HA -0.149 4.171 4.320 0.000 0.000 0.216 152 A C 2.090 179.658 177.584 -0.027 0.000 1.181 152 A CA 1.098 53.115 52.037 -0.034 0.000 0.620 152 A CB -0.516 18.470 19.000 -0.024 0.000 0.819 152 A HN 0.233 nan 8.150 nan 0.000 0.442 153 L N -0.129 121.065 121.223 -0.049 0.000 2.017 153 L HA -0.117 4.223 4.340 0.000 0.000 0.208 153 L C 2.308 179.178 176.870 -0.001 0.000 1.073 153 L CA 1.697 56.524 54.840 -0.021 0.000 0.745 153 L CB -0.556 41.480 42.059 -0.038 0.000 0.894 153 L HN 0.407 nan 8.230 nan 0.000 0.432 154 L N -1.144 120.065 121.223 -0.023 0.000 2.012 154 L HA -0.248 4.092 4.340 0.000 0.000 0.210 154 L C 2.498 179.389 176.870 0.035 0.000 1.073 154 L CA 1.571 56.425 54.840 0.024 0.000 0.748 154 L CB -0.685 41.402 42.059 0.046 0.000 0.891 154 L HN 0.268 nan 8.230 nan 0.000 0.431 155 S N -0.284 115.427 115.700 0.018 0.000 2.383 155 S HA -0.197 4.273 4.470 0.000 0.000 0.229 155 S C 1.794 176.397 174.600 0.005 0.000 1.030 155 S CA 1.481 59.688 58.200 0.013 0.000 1.002 155 S CB -0.396 62.807 63.200 0.005 0.000 0.829 155 S HN 0.468 nan 8.310 nan 0.000 0.467 156 N N 1.522 120.234 118.700 0.020 0.000 2.135 156 N HA -0.041 4.699 4.740 0.000 0.000 0.186 156 N C 1.574 177.134 175.510 0.084 0.000 1.027 156 N CA 1.018 54.087 53.050 0.032 0.000 0.849 156 N CB -0.200 38.324 38.487 0.062 0.000 1.002 156 N HN 0.229 nan 8.380 nan 0.000 0.425 157 I N 1.732 122.384 120.570 0.136 0.000 2.315 157 I HA -0.129 4.041 4.170 0.000 0.000 0.248 157 I C 1.969 178.200 176.117 0.191 0.000 1.117 157 I CA 0.885 62.326 61.300 0.236 0.000 1.404 157 I CB -1.191 36.896 38.000 0.144 0.000 1.071 157 I HN 0.226 nan 8.210 nan 0.000 0.419 158 E N 0.938 121.189 120.200 0.085 0.000 2.209 158 E HA -0.217 4.133 4.350 0.000 0.000 0.196 158 E C 1.906 178.508 176.600 0.005 0.000 0.993 158 E CA 0.905 57.336 56.400 0.052 0.000 0.819 158 E CB -0.020 29.701 29.700 0.034 0.000 0.745 158 E HN 0.469 nan 8.360 nan 0.000 0.477 159 K N -0.245 120.103 120.400 -0.087 0.000 2.362 159 K HA -0.108 4.212 4.320 0.000 0.000 0.200 159 K C 0.939 177.366 176.600 -0.289 0.000 1.046 159 K CA 0.766 56.919 56.287 -0.222 0.000 0.952 159 K CB 0.086 32.388 32.500 -0.331 0.000 0.753 159 K HN 0.286 nan 8.250 nan 0.000 0.466 160 Y N 1.006 121.314 120.300 0.012 0.000 2.466 160 Y HA 0.088 4.639 4.550 0.003 0.000 0.272 160 Y C -0.096 175.812 175.900 0.013 0.000 1.169 160 Y CA -0.305 57.802 58.100 0.012 0.000 1.285 160 Y CB 0.308 38.774 38.460 0.011 0.000 1.078 160 Y HN -0.155 nan 8.280 nan 0.000 0.523 161 K N -0.708 119.761 120.400 0.114 0.000 3.419 161 K HA -0.161 4.159 4.320 0.000 0.000 0.272 161 K C -2.941 173.710 176.600 0.084 0.000 0.973 161 K CA 0.200 56.534 56.287 0.078 0.000 0.749 161 K CB -1.944 30.588 32.500 0.055 0.000 1.403 161 K HN 0.325 nan 8.250 nan 0.000 0.456 162 P HA 0.008 nan 4.420 nan 0.000 0.272 162 P C 0.875 178.210 177.300 0.059 0.000 1.240 162 P CA -0.249 62.892 63.100 0.069 0.000 0.791 162 P CB 0.594 32.335 31.700 0.069 0.000 0.978 163 N N 0.765 119.496 118.700 0.052 0.000 2.188 163 N HA -0.087 4.653 4.740 0.000 0.000 0.184 163 N C 0.578 176.126 175.510 0.064 0.000 1.018 163 N CA 1.034 54.118 53.050 0.057 0.000 0.858 163 N CB 0.048 38.572 38.487 0.062 0.000 0.989 163 N HN 0.500 nan 8.380 nan 0.000 0.426 164 M N -0.982 118.656 119.600 0.063 0.000 2.643 164 M HA 0.464 4.944 4.480 0.000 0.000 0.276 164 M C -2.079 174.262 176.300 0.067 0.000 1.200 164 M CA -0.747 54.595 55.300 0.069 0.000 0.863 164 M CB 2.133 34.783 32.600 0.084 0.000 1.711 164 M HN -0.271 nan 8.290 nan 0.000 0.492 165 I N 1.862 122.477 120.570 0.075 0.000 2.466 165 I HA 0.551 4.721 4.170 0.000 0.000 0.289 165 I C -0.811 175.366 176.117 0.100 0.000 1.026 165 I CA -0.801 60.549 61.300 0.083 0.000 1.078 165 I CB 2.044 40.096 38.000 0.087 0.000 1.249 165 I HN 0.578 nan 8.210 nan 0.000 0.429 166 K N 5.115 125.587 120.400 0.120 0.000 2.259 166 K HA 0.719 5.039 4.320 0.000 0.000 0.249 166 K C -1.069 175.644 176.600 0.189 0.000 0.942 166 K CA -0.840 55.541 56.287 0.156 0.000 0.816 166 K CB 3.057 35.712 32.500 0.258 0.000 1.155 166 K HN 0.272 nan 8.250 nan 0.000 0.428 167 V N 1.424 121.465 119.914 0.212 0.000 2.444 167 V HA 0.496 4.617 4.120 0.000 0.000 0.294 167 V C -0.463 175.821 176.094 0.318 0.000 1.022 167 V CA -1.063 61.395 62.300 0.263 0.000 0.850 167 V CB 1.564 33.608 31.823 0.368 0.000 0.992 167 V HN 0.842 nan 8.190 nan 0.000 0.426 168 A N 3.502 126.528 122.820 0.344 0.000 2.288 168 A HA 0.809 5.129 4.320 0.000 0.000 0.320 168 A C -0.091 177.786 177.584 0.488 0.000 1.217 168 A CA -0.381 51.920 52.037 0.441 0.000 0.840 168 A CB 1.348 20.553 19.000 0.342 0.000 1.179 168 A HN 0.754 nan 8.150 nan 0.000 0.504 169 S N 1.984 117.935 115.700 0.419 0.000 2.502 169 S HA 0.418 4.888 4.470 0.000 0.000 0.304 169 S C 0.701 175.322 174.600 0.035 0.000 1.097 169 S CA -0.630 57.751 58.200 0.302 0.000 1.045 169 S CB 1.018 64.348 63.200 0.217 0.000 1.019 169 S HN 0.949 nan 8.310 nan 0.000 0.481 170 L N 5.703 126.707 121.223 -0.365 0.000 2.046 170 L HA 0.357 4.697 4.340 0.000 0.000 0.208 170 L C -0.186 176.572 176.870 -0.188 0.000 1.077 170 L CA 1.889 56.271 54.840 -0.763 0.000 0.747 170 L CB -0.302 41.213 42.059 -0.907 0.000 0.896 170 L HN 0.686 nan 8.230 nan 0.000 0.432 171 L N -1.001 120.177 121.223 -0.075 0.000 2.370 171 L HA 0.571 4.911 4.340 0.000 0.000 0.266 171 L C -1.180 175.715 176.870 0.041 0.000 1.002 171 L CA -0.877 53.970 54.840 0.011 0.000 0.818 171 L CB 2.170 44.215 42.059 -0.024 0.000 1.325 171 L HN -0.469 nan 8.230 nan 0.000 0.418 172 V N 1.625 121.571 119.914 0.053 0.000 2.623 172 V HA 0.332 4.453 4.120 0.000 0.000 0.304 172 V C -0.364 175.760 176.094 0.050 0.000 1.054 172 V CA -0.943 61.395 62.300 0.063 0.000 0.882 172 V CB 2.085 33.943 31.823 0.059 0.000 1.002 172 V HN 0.643 nan 8.190 nan 0.000 0.424 173 K N 3.150 123.581 120.400 0.053 0.000 2.218 173 K HA 0.450 4.770 4.320 0.000 0.000 0.276 173 K C 0.030 176.655 176.600 0.041 0.000 1.022 173 K CA -0.602 55.712 56.287 0.045 0.000 0.946 173 K CB 1.400 33.930 32.500 0.050 0.000 1.000 173 K HN 0.505 nan 8.250 nan 0.000 0.468 174 R N 2.371 122.891 120.500 0.033 0.000 2.242 174 R HA 0.041 4.381 4.340 0.000 0.000 0.334 174 R C -0.061 176.256 176.300 0.029 0.000 1.071 174 R CA 0.016 56.131 56.100 0.026 0.000 0.922 174 R CB 0.306 30.618 30.300 0.020 0.000 1.023 174 R HN 0.788 nan 8.270 nan 0.000 0.458 178 S N -0.251 115.459 115.700 0.017 0.000 2.578 178 S HA 0.007 4.477 4.470 0.000 0.000 0.228 178 S C 0.054 174.664 174.600 0.018 0.000 1.022 178 S CA 0.249 58.456 58.200 0.013 0.000 0.967 178 S CB 0.321 63.526 63.200 0.008 0.000 0.914 178 S HN 0.631 nan 8.310 nan 0.000 0.515 179 D N 1.352 121.769 120.400 0.028 0.000 2.894 179 D HA 0.313 4.953 4.640 0.000 0.000 0.248 179 D C 0.781 177.117 176.300 0.061 0.000 1.291 179 D CA -0.341 53.682 54.000 0.039 0.000 0.840 179 D CB -0.217 40.606 40.800 0.038 0.000 1.044 179 D HN 0.299 nan 8.370 nan 0.000 0.484 180 G N -0.195 108.639 108.800 0.058 0.000 2.611 180 G HA2 0.367 4.327 3.960 0.000 0.000 0.273 180 G HA3 0.367 4.327 3.960 0.000 0.000 0.273 180 G C -1.016 173.971 174.900 0.144 0.000 1.305 180 G CA -0.743 44.411 45.100 0.091 0.000 1.010 180 G HN 0.277 nan 8.290 nan 0.000 0.509 181 F N -0.123 119.834 119.950 0.012 0.000 2.467 181 F HA 0.574 5.101 4.527 -0.000 0.000 0.336 181 F C 0.368 176.172 175.800 0.007 0.000 1.123 181 F CA -1.238 56.769 58.000 0.011 0.000 0.964 181 F CB 1.674 40.686 39.000 0.020 0.000 1.136 181 F HN 0.346 nan 8.300 nan 0.000 0.447 182 R N 7.862 127.923 120.500 -0.732 0.000 2.215 182 R HA 0.445 4.785 4.340 0.000 0.000 0.337 182 R C -2.629 173.198 176.300 -0.787 0.000 1.010 182 R CA -1.851 53.927 56.100 -0.538 0.000 0.871 182 R CB 0.653 30.753 30.300 -0.334 0.000 1.134 182 R HN 0.394 nan 8.270 nan 0.000 0.477 183 P HA 0.039 nan 4.420 nan 0.000 0.272 183 P C -0.241 176.930 177.300 -0.214 0.000 1.230 183 P CA -0.238 62.768 63.100 -0.156 0.000 0.788 183 P CB 0.790 32.575 31.700 0.141 0.000 0.949 184 D N -0.262 120.006 120.400 -0.220 0.000 2.178 184 D HA -0.114 4.526 4.640 0.000 0.000 0.202 184 D C -0.032 175.811 176.300 -0.761 0.000 0.974 184 D CA 1.844 55.538 54.000 -0.511 0.000 0.841 184 D CB 0.001 40.442 40.800 -0.598 0.000 0.953 184 D HN 0.488 nan 8.370 nan 0.000 0.478 185 Y N -0.380 119.951 120.300 0.053 0.000 2.329 185 Y HA 0.515 5.065 4.550 0.000 0.000 0.328 185 Y C -0.280 175.666 175.900 0.076 0.000 0.992 185 Y CA -1.029 57.106 58.100 0.059 0.000 1.151 185 Y CB 2.095 40.608 38.460 0.089 0.000 1.150 185 Y HN -0.209 nan 8.280 nan 0.000 0.450 186 A N 1.538 124.434 122.820 0.126 0.000 2.330 186 A HA 0.666 4.986 4.320 0.000 0.000 0.313 186 A C 0.888 178.445 177.584 -0.046 0.000 1.124 186 A CA -0.061 52.008 52.037 0.053 0.000 0.774 186 A CB 0.897 19.902 19.000 0.009 0.000 1.198 186 A HN 0.947 nan 8.150 nan 0.000 0.465 187 G N 1.126 109.859 108.800 -0.111 0.000 2.424 187 G HA2 0.283 4.243 3.960 0.000 0.000 0.214 187 G HA3 0.283 4.243 3.960 0.000 0.000 0.214 187 G C 0.025 174.518 174.900 -0.679 0.000 1.202 187 G CA 0.823 45.706 45.100 -0.361 0.000 0.793 187 G HN 0.524 nan 8.290 nan 0.000 0.534 188 F N -0.691 119.185 119.950 -0.122 0.000 2.569 188 F HA 0.447 4.974 4.527 -0.000 0.000 0.312 188 F C -0.364 175.385 175.800 -0.084 0.000 1.109 188 F CA -1.089 56.843 58.000 -0.113 0.000 0.919 188 F CB 2.453 41.365 39.000 -0.146 0.000 1.211 188 F HN -0.017 nan 8.300 nan 0.000 0.446 189 E N 4.881 125.136 120.200 0.090 0.000 2.109 189 E HA 0.537 4.887 4.350 0.000 0.000 0.278 189 E C -1.032 175.597 176.600 0.049 0.000 0.954 189 E CA -0.453 55.976 56.400 0.049 0.000 0.779 189 E CB 0.938 30.645 29.700 0.011 0.000 1.093 189 E HN 0.676 nan 8.360 nan 0.000 0.401 190 I N 1.136 121.731 120.570 0.043 0.000 2.863 190 I HA 0.661 4.831 4.170 0.000 0.000 0.311 190 I C -2.548 173.591 176.117 0.037 0.000 1.026 190 I CA -3.164 58.155 61.300 0.032 0.000 1.077 190 I CB 1.559 39.566 38.000 0.011 0.000 1.262 190 I HN 0.278 nan 8.210 nan 0.000 0.461 191 P HA 0.009 nan 4.420 nan 0.000 0.270 191 P C -0.796 176.533 177.300 0.048 0.000 1.227 191 P CA -0.110 63.023 63.100 0.054 0.000 0.788 191 P CB 0.293 32.040 31.700 0.078 0.000 0.926 192 N N 1.438 120.166 118.700 0.047 0.000 2.895 192 N HA 0.167 4.907 4.740 0.000 0.000 0.277 192 N C -0.957 174.587 175.510 0.057 0.000 1.185 192 N CA 0.099 53.179 53.050 0.049 0.000 1.106 192 N CB -1.337 37.176 38.487 0.044 0.000 1.422 192 N HN 0.152 nan 8.380 nan 0.000 0.521 193 L N -1.110 120.149 121.223 0.060 0.000 2.301 193 L HA 0.755 5.095 4.340 0.000 0.000 0.249 193 L C -0.611 176.319 176.870 0.100 0.000 1.069 193 L CA -1.401 53.484 54.840 0.075 0.000 0.865 193 L CB 0.225 42.319 42.059 0.058 0.000 1.467 193 L HN -0.031 nan 8.230 nan 0.000 0.419 194 F N 1.827 121.738 119.950 -0.065 0.000 2.408 194 F HA 0.787 5.314 4.527 -0.000 0.000 0.344 194 F C -0.350 175.371 175.800 -0.132 0.000 1.112 194 F CA -0.695 57.256 58.000 -0.082 0.000 1.096 194 F CB 1.406 40.347 39.000 -0.098 0.000 1.129 194 F HN 0.532 nan 8.300 nan 0.000 0.486 195 V N 5.343 124.723 119.914 -0.889 0.000 2.914 195 V HA 0.920 5.040 4.120 0.000 0.000 0.314 195 V C -0.876 174.681 176.094 -0.895 0.000 1.084 195 V CA -0.608 61.248 62.300 -0.739 0.000 0.963 195 V CB 0.904 32.499 31.823 -0.380 0.000 1.025 195 V HN 0.968 nan 8.190 nan 0.000 0.432 196 V N -0.831 118.705 119.914 -0.630 0.000 3.160 196 V HA 1.133 5.253 4.120 0.000 0.000 0.310 196 V C 0.231 176.188 176.094 -0.228 0.000 1.181 196 V CA -0.182 61.867 62.300 -0.418 0.000 1.047 196 V CB 1.075 32.592 31.823 -0.509 0.000 1.068 196 V HN 2.807 nan 8.190 nan 0.000 0.441 197 G N -0.195 108.572 108.800 -0.055 0.000 2.619 197 G HA2 0.264 4.224 3.960 0.000 0.000 0.686 197 G HA3 0.264 4.224 3.960 0.000 0.000 0.686 197 G C -0.570 174.410 174.900 0.133 0.000 1.256 197 G CA 0.280 45.410 45.100 0.050 0.000 0.826 197 G HN 2.554 nan 8.290 nan 0.000 0.619 198 Y N -0.952 119.350 120.300 0.002 0.000 3.168 198 Y HA -0.011 4.539 4.550 -0.000 0.000 0.207 198 Y C 1.798 177.668 175.900 -0.049 0.000 1.280 198 Y CA 2.895 60.985 58.100 -0.017 0.000 1.235 198 Y CB -1.262 37.176 38.460 -0.036 0.000 1.370 198 Y HN 2.652 nan 8.280 nan 0.000 0.537 199 A N -1.974 120.808 122.820 -0.063 0.000 3.737 199 A HA -0.285 4.035 4.320 0.000 0.000 0.260 199 A C 0.131 177.763 177.584 0.081 0.000 1.021 199 A CA 0.955 52.979 52.037 -0.022 0.000 1.356 199 A CB -1.827 17.016 19.000 -0.261 0.000 1.043 199 A HN 0.575 nan 8.150 nan 0.000 0.877 200 L N 2.453 123.717 121.223 0.069 0.000 2.349 200 L HA 0.526 4.866 4.340 0.000 0.000 0.275 200 L C 0.538 177.462 176.870 0.091 0.000 1.115 200 L CA 0.698 55.573 54.840 0.059 0.000 0.820 200 L CB 0.739 42.787 42.059 -0.018 0.000 1.135 200 L HN 0.518 nan 8.230 nan 0.000 0.445 201 D N 1.166 121.654 120.400 0.146 0.000 2.374 201 D HA 0.249 4.889 4.640 0.000 0.000 0.239 201 D C -1.374 175.191 176.300 0.443 0.000 0.991 201 D CA -0.494 53.662 54.000 0.259 0.000 0.960 201 D CB 1.830 42.753 40.800 0.204 0.000 1.284 201 D HN 0.338 nan 8.370 nan 0.000 0.512 202 Y N 0.938 121.501 120.300 0.438 0.000 2.338 202 Y HA 0.247 4.797 4.550 0.000 0.000 0.328 202 Y C -0.212 175.932 175.900 0.407 0.000 0.965 202 Y CA -0.989 57.420 58.100 0.516 0.000 1.208 202 Y CB 0.351 39.185 38.460 0.624 0.000 1.132 202 Y HN 0.435 nan 8.280 nan 0.000 0.469 203 N N 5.656 124.338 118.700 -0.031 0.000 2.716 203 N HA -0.241 4.499 4.740 0.000 0.000 0.250 203 N C -0.125 175.395 175.510 0.017 0.000 1.033 203 N CA 1.560 54.570 53.050 -0.066 0.000 0.727 203 N CB -0.567 37.791 38.487 -0.215 0.000 0.950 203 N HN 0.907 nan 8.380 nan 0.000 0.541 204 E N -4.443 115.764 120.200 0.011 0.000 4.071 204 E HA -0.265 4.085 4.350 0.000 0.000 0.355 204 E C -0.200 176.271 176.600 -0.214 0.000 0.653 204 E CA 1.262 57.597 56.400 -0.110 0.000 1.298 204 E CB -1.599 27.972 29.700 -0.215 0.000 1.712 204 E HN 0.682 nan 8.360 nan 0.000 0.416 205 Y N -0.184 120.088 120.300 -0.047 0.000 2.326 205 Y HA 0.370 4.920 4.550 0.000 0.000 0.324 205 Y C 1.500 177.314 175.900 -0.143 0.000 1.291 205 Y CA 0.190 58.130 58.100 -0.266 0.000 1.348 205 Y CB 0.340 38.311 38.460 -0.815 0.000 1.294 205 Y HN -0.034 nan 8.280 nan 0.000 0.525 206 F N -2.178 117.795 119.950 0.040 0.000 2.656 206 F HA -0.327 4.200 4.527 -0.000 0.000 0.381 206 F C 1.453 177.272 175.800 0.031 0.000 0.603 206 F CA 0.377 58.268 58.000 -0.182 0.000 1.335 206 F CB -1.231 37.578 39.000 -0.319 0.000 1.836 206 F HN 0.541 nan 8.300 nan 0.000 0.290 207 R N 0.887 121.519 120.500 0.221 0.000 2.189 207 R HA -0.122 4.218 4.340 0.000 0.000 0.223 207 R C 1.546 177.972 176.300 0.211 0.000 1.092 207 R CA 1.570 57.788 56.100 0.196 0.000 0.989 207 R CB -0.372 30.038 30.300 0.183 0.000 0.876 207 R HN 0.565 nan 8.270 nan 0.000 0.457 208 D N 0.305 120.866 120.400 0.267 0.000 2.339 208 D HA -0.045 4.595 4.640 0.000 0.000 0.217 208 D C 0.578 177.047 176.300 0.282 0.000 1.050 208 D CA -0.162 53.997 54.000 0.265 0.000 0.856 208 D CB -0.154 40.815 40.800 0.281 0.000 0.922 208 D HN 0.010 nan 8.370 nan 0.000 0.518 209 L N 2.167 123.578 121.223 0.315 0.000 2.380 209 L HA 0.186 4.526 4.340 0.000 0.000 0.273 209 L C 1.072 178.028 176.870 0.143 0.000 1.138 209 L CA -0.171 54.829 54.840 0.268 0.000 0.832 209 L CB 0.551 42.768 42.059 0.263 0.000 1.124 209 L HN 0.016 nan 8.230 nan 0.000 0.454 210 N N 2.061 120.771 118.700 0.017 0.000 2.300 210 N HA -0.035 4.705 4.740 0.000 0.000 0.179 210 N C -0.166 175.324 175.510 -0.033 0.000 1.016 210 N CA 0.338 53.330 53.050 -0.097 0.000 0.876 210 N CB -0.155 38.089 38.487 -0.405 0.000 0.979 210 N HN 0.590 nan 8.380 nan 0.000 0.432 211 H N 0.318 119.475 119.070 0.145 0.000 2.502 211 H HA 0.365 4.921 4.556 0.000 0.000 0.338 211 H C -0.126 175.182 175.328 -0.033 0.000 1.155 211 H CA -0.916 55.150 56.048 0.030 0.000 1.237 211 H CB 1.775 31.517 29.762 -0.034 0.000 1.534 211 H HN -0.009 nan 8.280 nan 0.000 0.523 212 I N 2.075 122.643 120.570 -0.003 0.000 2.416 212 I HA 0.067 4.237 4.170 0.000 0.000 0.288 212 I C 0.083 176.111 176.117 -0.149 0.000 1.051 212 I CA 0.219 61.451 61.300 -0.113 0.000 1.375 212 I CB 0.214 38.086 38.000 -0.214 0.000 1.407 212 I HN 0.295 nan 8.210 nan 0.000 0.516 213 C N 5.305 124.464 119.300 -0.234 0.000 2.971 213 C HA 0.590 5.050 4.460 0.000 0.000 0.310 213 C C -0.075 174.621 174.990 -0.489 0.000 1.285 213 C CA -0.722 58.093 59.018 -0.339 0.000 1.593 213 C CB 2.094 29.648 27.740 -0.310 0.000 2.076 213 C HN 0.407 nan 8.230 nan 0.000 0.472 214 V N 3.032 122.552 119.914 -0.655 0.000 2.394 214 V HA 0.379 4.499 4.120 0.000 0.000 0.282 214 V C 0.248 176.022 176.094 -0.533 0.000 1.031 214 V CA -0.170 61.746 62.300 -0.640 0.000 0.881 214 V CB 1.086 32.365 31.823 -0.907 0.000 0.982 214 V HN 0.748 nan 8.190 nan 0.000 0.451 215 I N 3.182 123.488 120.570 -0.439 0.000 2.720 215 I HA 0.486 4.656 4.170 0.000 0.000 0.287 215 I C 0.374 176.360 176.117 -0.218 0.000 1.090 215 I CA -0.370 60.702 61.300 -0.381 0.000 1.384 215 I CB 0.852 38.581 38.000 -0.452 0.000 1.420 215 I HN 0.721 nan 8.210 nan 0.000 0.575 216 N N 3.034 121.657 118.700 -0.128 0.000 2.491 216 N HA 0.170 4.910 4.740 0.000 0.000 0.279 216 N C 0.394 175.892 175.510 -0.020 0.000 1.236 216 N CA -0.518 52.499 53.050 -0.055 0.000 0.982 216 N CB 0.321 38.794 38.487 -0.022 0.000 1.194 216 N HN 0.612 nan 8.380 nan 0.000 0.582 217 E N -0.687 119.515 120.200 0.004 0.000 2.153 217 E HA -0.243 4.107 4.350 0.000 0.000 0.194 217 E C 1.402 178.027 176.600 0.042 0.000 0.988 217 E CA 1.286 57.692 56.400 0.010 0.000 0.811 217 E CB -0.613 29.095 29.700 0.013 0.000 0.746 217 E HN 0.789 nan 8.360 nan 0.000 0.466 218 H N 0.226 119.291 119.070 -0.010 0.000 2.321 218 H HA -0.068 4.488 4.556 0.000 0.000 0.300 218 H C 2.094 177.440 175.328 0.030 0.000 1.087 218 H CA 2.207 58.255 56.048 0.000 0.000 1.319 218 H CB -0.411 29.347 29.762 -0.008 0.000 1.379 218 H HN 0.191 nan 8.280 nan 0.000 0.501 219 G N 0.363 109.239 108.800 0.127 0.000 2.422 219 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 219 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 219 G C 1.576 176.623 174.900 0.245 0.000 1.146 219 G CA 0.726 45.981 45.100 0.258 0.000 0.769 219 G HN 0.385 nan 8.290 nan 0.000 0.547 220 K N 0.117 120.552 120.400 0.058 0.000 2.063 220 K HA -0.083 4.237 4.320 0.000 0.000 0.208 220 K C 2.423 179.126 176.600 0.172 0.000 1.048 220 K CA 1.265 57.560 56.287 0.013 0.000 0.928 220 K CB -0.047 32.394 32.500 -0.098 0.000 0.713 220 K HN 0.181 nan 8.250 nan 0.000 0.442 221 E N 0.849 121.061 120.200 0.020 0.000 2.076 221 E HA -0.124 4.226 4.350 0.000 0.000 0.190 221 E C 1.851 178.385 176.600 -0.110 0.000 0.979 221 E CA 0.836 57.217 56.400 -0.032 0.000 0.807 221 E CB -0.051 29.598 29.700 -0.085 0.000 0.761 221 E HN 0.241 nan 8.360 nan 0.000 0.454 222 K N 0.077 120.309 120.400 -0.279 0.000 2.063 222 K HA -0.157 4.163 4.320 0.000 0.000 0.208 222 K C 0.912 177.197 176.600 -0.525 0.000 1.048 222 K CA 1.235 57.214 56.287 -0.515 0.000 0.928 222 K CB -0.045 31.962 32.500 -0.821 0.000 0.713 222 K HN 0.107 nan 8.250 nan 0.000 0.442 223 Y N 0.378 120.668 120.300 -0.016 0.000 2.571 223 Y HA 0.240 4.790 4.550 0.000 0.000 0.275 223 Y C 0.296 176.154 175.900 -0.071 0.000 1.179 223 Y CA -0.500 57.523 58.100 -0.129 0.000 1.242 223 Y CB 0.190 38.567 38.460 -0.139 0.000 1.126 223 Y HN -0.062 nan 8.280 nan 0.000 0.524 224 R N 1.675 122.234 120.500 0.099 0.000 2.590 224 R HA 0.344 4.684 4.340 0.000 0.000 0.274 224 R C 0.002 176.301 176.300 -0.001 0.000 1.061 224 R CA -0.091 56.039 56.100 0.049 0.000 1.081 224 R CB 0.557 30.906 30.300 0.082 0.000 0.984 224 R HN 0.135 nan 8.270 nan 0.000 0.448 225 V N 0.000 119.896 119.914 -0.030 0.000 2.409 225 V HA 0.000 4.120 4.120 0.000 0.000 0.244 225 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 225 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556