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 1tmh_1_D DATA FIRST_RESID 3 DATA SEQUENCE MRHPLVMGNW KLNGSRHMVH ELVSNLRKEL AGVAGCAVAI APPEMYIDMA DATA SEQUENCE KREAEGSHIM LGAQNVDLNL SGAFTGETSA AMLKDIGAQY IIIGHSERRT DATA SEQUENCE YHKESDELIA KKFAVLKEQG LTPVLCIGET EAENEAGKTE EVCARQIDAV DATA SEQUENCE LKTQGAAAFE GAVIAYEPVW AIGTGKSATP AQAQAVHKFI RDHIAKVDAN DATA SEQUENCE IAEQVIIQYG GSVNASNAAE LFAQHDVDGF LVGGASLKPX EFVDIINAAE DATA SEQUENCE AAKQA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.339 176.300 0.065 0.000 1.140 3 M CA 0.000 55.326 55.300 0.044 0.000 0.988 3 M CB 0.000 32.616 32.600 0.026 0.000 1.302 4 R N 1.270 121.806 120.500 0.061 0.000 2.585 4 R HA 0.066 4.404 4.340 -0.003 0.000 0.275 4 R C -0.556 175.828 176.300 0.141 0.000 1.018 4 R CA 0.184 56.338 56.100 0.090 0.000 1.072 4 R CB -0.194 30.145 30.300 0.065 0.000 0.953 4 R HN 0.297 nan 8.270 nan 0.000 0.419 5 H N 4.790 123.890 119.070 0.050 0.000 2.819 5 H HA 0.146 4.700 4.556 -0.004 0.000 0.303 5 H C -1.869 173.501 175.328 0.068 0.000 1.058 5 H CA -1.737 54.344 56.048 0.054 0.000 1.471 5 H CB 0.618 30.402 29.762 0.037 0.000 1.480 5 H HN 0.373 nan 8.280 nan 0.000 0.517 6 P HA 0.031 nan 4.420 nan 0.000 0.269 6 P C -1.043 176.175 177.300 -0.136 0.000 1.217 6 P CA -0.373 62.675 63.100 -0.087 0.000 0.783 6 P CB 1.076 32.726 31.700 -0.084 0.000 0.898 7 L N 2.024 123.203 121.223 -0.074 0.000 2.438 7 L HA 0.422 4.760 4.340 -0.003 0.000 0.270 7 L C -1.258 175.560 176.870 -0.087 0.000 0.972 7 L CA -0.716 54.073 54.840 -0.084 0.000 0.831 7 L CB 2.115 44.138 42.059 -0.059 0.000 1.273 7 L HN 0.048 nan 8.230 nan 0.000 0.405 8 V N 6.145 125.999 119.914 -0.100 0.000 2.384 8 V HA 0.523 4.641 4.120 -0.003 0.000 0.287 8 V C -0.106 176.003 176.094 0.024 0.000 1.020 8 V CA -0.341 61.936 62.300 -0.039 0.000 0.850 8 V CB 1.598 33.331 31.823 -0.151 0.000 0.987 8 V HN 0.887 nan 8.190 nan 0.000 0.436 9 M N 4.572 124.229 119.600 0.095 0.000 2.114 9 M HA 0.656 5.134 4.480 -0.003 0.000 0.332 9 M C 0.325 176.785 176.300 0.267 0.000 1.014 9 M CA -0.342 55.022 55.300 0.107 0.000 0.956 9 M CB 1.217 33.818 32.600 0.001 0.000 1.551 9 M HN 0.725 nan 8.290 nan 0.000 0.427 10 G N 3.489 112.500 108.800 0.351 0.000 2.356 10 G HA2 0.142 4.100 3.960 -0.003 0.000 0.300 10 G HA3 0.142 4.100 3.960 -0.003 0.000 0.300 10 G C -0.610 174.379 174.900 0.149 0.000 1.107 10 G CA -0.462 44.777 45.100 0.231 0.000 0.960 10 G HN 0.754 nan 8.290 nan 0.000 0.418 11 N N 2.414 121.213 118.700 0.166 0.000 2.411 11 N HA 0.086 4.824 4.740 -0.003 0.000 0.259 11 N C 0.469 176.130 175.510 0.252 0.000 1.103 11 N CA -0.978 52.157 53.050 0.141 0.000 0.954 11 N CB 0.568 39.130 38.487 0.125 0.000 1.085 11 N HN 0.488 nan 8.380 nan 0.000 0.485 12 W N 3.756 125.020 121.300 -0.060 0.000 2.905 12 W HA 0.226 4.884 4.660 -0.004 0.000 0.251 12 W C 1.047 177.538 176.519 -0.046 0.000 1.305 12 W CA -0.300 57.001 57.345 -0.073 0.000 1.465 12 W CB -0.722 28.692 29.460 -0.076 0.000 1.122 12 W HN 0.587 nan 8.180 nan 0.000 0.659 13 K N -1.418 119.082 120.400 0.168 0.000 1.850 13 K HA -0.300 4.018 4.320 -0.003 0.000 0.415 13 K C -0.324 176.345 176.600 0.116 0.000 1.767 13 K CA 1.019 57.355 56.287 0.081 0.000 0.759 13 K CB -1.573 30.954 32.500 0.045 0.000 1.141 13 K HN -0.156 nan 8.250 nan 0.000 0.757 14 L N 3.088 124.363 121.223 0.087 0.000 2.437 14 L HA 0.220 4.558 4.340 -0.003 0.000 0.243 14 L C -0.986 175.943 176.870 0.098 0.000 1.346 14 L CA 0.734 55.631 54.840 0.095 0.000 1.233 14 L CB -1.240 40.860 42.059 0.069 0.000 1.436 14 L HN 0.342 nan 8.230 nan 0.000 0.416 15 N N 2.150 120.931 118.700 0.134 0.000 2.455 15 N HA 0.762 5.500 4.740 -0.003 0.000 0.285 15 N C -0.619 174.961 175.510 0.116 0.000 1.080 15 N CA -0.269 52.825 53.050 0.074 0.000 0.932 15 N CB 2.300 40.772 38.487 -0.024 0.000 1.610 15 N HN 0.352 nan 8.380 nan 0.000 0.493 16 G N 0.089 108.913 108.800 0.039 0.000 2.325 16 G HA2 0.478 4.436 3.960 -0.003 0.000 0.297 16 G HA3 0.478 4.436 3.960 -0.003 0.000 0.297 16 G C -1.668 173.121 174.900 -0.185 0.000 1.448 16 G CA -0.436 44.609 45.100 -0.091 0.000 0.838 16 G HN 0.755 nan 8.290 nan 0.000 0.579 17 S N -1.122 114.320 115.700 -0.429 0.000 2.615 17 S HA 0.533 5.001 4.470 -0.003 0.000 0.268 17 S C 0.734 175.156 174.600 -0.298 0.000 1.146 17 S CA -0.543 57.494 58.200 -0.272 0.000 0.818 17 S CB 1.659 64.838 63.200 -0.035 0.000 1.111 17 S HN 0.807 nan 8.310 nan 0.000 0.465 18 R N 0.004 120.493 120.500 -0.019 0.000 2.105 18 R HA -0.131 4.207 4.340 -0.003 0.000 0.239 18 R C 2.157 178.501 176.300 0.073 0.000 1.135 18 R CA 1.972 58.113 56.100 0.068 0.000 0.967 18 R CB -0.625 29.760 30.300 0.142 0.000 0.861 18 R HN 0.779 nan 8.270 nan 0.000 0.442 19 H N 0.472 119.533 119.070 -0.016 0.000 2.299 19 H HA -0.088 4.466 4.556 -0.003 0.000 0.302 19 H C 2.135 177.468 175.328 0.008 0.000 1.078 19 H CA 1.788 57.836 56.048 -0.001 0.000 1.323 19 H CB 0.034 29.783 29.762 -0.022 0.000 1.381 19 H HN 0.150 nan 8.280 nan 0.000 0.498 20 M N 0.586 120.113 119.600 -0.122 0.000 2.086 20 M HA -0.158 4.320 4.480 -0.003 0.000 0.261 20 M C 2.207 178.394 176.300 -0.188 0.000 1.067 20 M CA 1.481 56.646 55.300 -0.224 0.000 1.116 20 M CB -0.123 32.338 32.600 -0.231 0.000 1.348 20 M HN 0.148 nan 8.290 nan 0.000 0.407 21 V N 0.216 120.066 119.914 -0.107 0.000 2.343 21 V HA -0.320 3.798 4.120 -0.003 0.000 0.247 21 V C 2.594 178.702 176.094 0.024 0.000 1.051 21 V CA 2.265 64.593 62.300 0.046 0.000 1.036 21 V CB -1.355 30.469 31.823 0.001 0.000 0.654 21 V HN 0.625 nan 8.190 nan 0.000 0.451 22 H N 0.378 119.399 119.070 -0.081 0.000 2.265 22 H HA -0.202 4.352 4.556 -0.003 0.000 0.295 22 H C 2.358 177.616 175.328 -0.116 0.000 1.084 22 H CA 2.404 58.405 56.048 -0.078 0.000 1.261 22 H CB 0.058 29.769 29.762 -0.085 0.000 1.360 22 H HN 0.527 nan 8.280 nan 0.000 0.487 23 E N 0.349 120.440 120.200 -0.181 0.000 2.012 23 E HA -0.154 4.194 4.350 -0.003 0.000 0.197 23 E C 2.764 179.249 176.600 -0.191 0.000 1.007 23 E CA 1.228 57.495 56.400 -0.222 0.000 0.816 23 E CB -0.020 29.509 29.700 -0.285 0.000 0.762 23 E HN 0.439 nan 8.360 nan 0.000 0.451 24 L N 0.603 121.727 121.223 -0.166 0.000 2.012 24 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 24 L C 2.574 179.416 176.870 -0.047 0.000 1.073 24 L CA 0.991 55.758 54.840 -0.122 0.000 0.748 24 L CB -0.619 41.331 42.059 -0.181 0.000 0.891 24 L HN 0.092 nan 8.230 nan 0.000 0.431 25 V N -0.068 119.838 119.914 -0.014 0.000 2.379 25 V HA -0.198 3.920 4.120 -0.003 0.000 0.245 25 V C 2.642 178.692 176.094 -0.072 0.000 1.044 25 V CA 1.765 64.068 62.300 0.004 0.000 1.036 25 V CB -0.432 31.407 31.823 0.027 0.000 0.664 25 V HN 0.575 nan 8.190 nan 0.000 0.453 26 S N 0.575 116.165 115.700 -0.183 0.000 2.442 26 S HA -0.220 4.248 4.470 -0.003 0.000 0.236 26 S C 1.835 176.362 174.600 -0.121 0.000 1.007 26 S CA 1.604 59.682 58.200 -0.204 0.000 0.965 26 S CB -0.637 62.324 63.200 -0.398 0.000 0.773 26 S HN 0.717 nan 8.310 nan 0.000 0.504 27 N N 1.414 120.056 118.700 -0.096 0.000 2.182 27 N HA -0.031 4.707 4.740 -0.003 0.000 0.186 27 N C 1.665 177.166 175.510 -0.015 0.000 1.036 27 N CA 0.939 53.958 53.050 -0.051 0.000 0.850 27 N CB -0.398 38.060 38.487 -0.048 0.000 1.010 27 N HN 0.254 nan 8.380 nan 0.000 0.432 28 L N 2.527 123.755 121.223 0.008 0.000 2.010 28 L HA -0.186 4.152 4.340 -0.003 0.000 0.219 28 L C 2.743 179.633 176.870 0.034 0.000 1.077 28 L CA 1.527 56.400 54.840 0.054 0.000 0.773 28 L CB -1.280 40.835 42.059 0.094 0.000 0.892 28 L HN 0.273 nan 8.230 nan 0.000 0.436 29 R N -0.048 120.456 120.500 0.007 0.000 2.113 29 R HA -0.278 4.060 4.340 -0.003 0.000 0.244 29 R C 2.346 178.640 176.300 -0.011 0.000 1.142 29 R CA 2.419 58.514 56.100 -0.009 0.000 0.953 29 R CB -0.163 30.118 30.300 -0.033 0.000 0.860 29 R HN 0.598 nan 8.270 nan 0.000 0.438 30 K N -0.685 119.707 120.400 -0.013 0.000 2.098 30 K HA -0.034 4.284 4.320 -0.003 0.000 0.203 30 K C 1.609 178.209 176.600 0.001 0.000 1.051 30 K CA 1.084 57.365 56.287 -0.010 0.000 0.957 30 K CB -0.020 32.472 32.500 -0.013 0.000 0.738 30 K HN 0.016 nan 8.250 nan 0.000 0.447 31 E N 1.062 121.266 120.200 0.007 0.000 2.338 31 E HA -0.060 4.288 4.350 -0.003 0.000 0.197 31 E C 1.306 177.916 176.600 0.016 0.000 1.007 31 E CA 0.758 57.165 56.400 0.013 0.000 0.849 31 E CB 0.091 29.803 29.700 0.021 0.000 0.774 31 E HN 0.442 nan 8.360 nan 0.000 0.506 32 L N 0.556 121.792 121.223 0.022 0.000 2.928 32 L HA 0.289 4.627 4.340 -0.003 0.000 0.246 32 L C 0.373 177.259 176.870 0.026 0.000 1.239 32 L CA -0.512 54.343 54.840 0.026 0.000 1.035 32 L CB 0.314 42.398 42.059 0.043 0.000 1.360 32 L HN -0.167 nan 8.230 nan 0.000 0.529 33 A N 0.262 123.092 122.820 0.016 0.000 2.350 33 A HA 0.524 4.842 4.320 -0.003 0.000 0.293 33 A C 1.260 178.860 177.584 0.027 0.000 1.231 33 A CA 0.624 52.671 52.037 0.016 0.000 0.883 33 A CB -0.131 18.872 19.000 0.004 0.000 1.133 33 A HN 0.600 nan 8.150 nan 0.000 0.533 34 G N 1.535 110.363 108.800 0.047 0.000 2.144 34 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.218 34 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.218 34 G C 0.100 175.027 174.900 0.045 0.000 0.988 34 G CA -0.052 45.076 45.100 0.048 0.000 0.659 34 G HN 1.193 nan 8.290 nan 0.000 0.522 35 V N 1.028 120.971 119.914 0.047 0.000 2.427 35 V HA 0.566 4.684 4.120 -0.003 0.000 0.268 35 V C 1.213 177.342 176.094 0.059 0.000 1.046 35 V CA 1.078 63.398 62.300 0.034 0.000 0.970 35 V CB 1.176 33.008 31.823 0.015 0.000 1.001 35 V HN 0.946 nan 8.190 nan 0.000 0.476 36 A N 4.126 126.982 122.820 0.059 0.000 2.358 36 A HA 0.380 4.698 4.320 -0.003 0.000 0.223 36 A C 1.859 179.543 177.584 0.166 0.000 1.218 36 A CA 0.627 52.720 52.037 0.092 0.000 0.942 36 A CB 0.287 19.327 19.000 0.066 0.000 1.005 36 A HN 0.845 nan 8.150 nan 0.000 0.514 37 G N -1.265 107.585 108.800 0.083 0.000 3.088 37 G HA2 0.317 4.275 3.960 -0.003 0.000 0.212 37 G HA3 0.317 4.275 3.960 -0.003 0.000 0.212 37 G C 0.069 174.822 174.900 -0.244 0.000 1.173 37 G CA 0.712 45.833 45.100 0.036 0.000 0.779 37 G HN 0.472 nan 8.290 nan 0.000 0.540 38 C N -0.454 118.711 119.300 -0.226 0.000 3.082 38 C HA 0.771 5.229 4.460 -0.003 0.000 0.324 38 C C -0.264 174.662 174.990 -0.107 0.000 1.210 38 C CA -0.536 58.297 59.018 -0.308 0.000 1.366 38 C CB 0.996 28.585 27.740 -0.251 0.000 1.756 38 C HN 0.485 nan 8.230 nan 0.000 0.485 39 A N 3.629 126.398 122.820 -0.085 0.000 2.301 39 A HA 0.795 5.114 4.320 -0.003 0.000 0.312 39 A C -0.796 176.755 177.584 -0.055 0.000 1.182 39 A CA -0.279 51.771 52.037 0.022 0.000 0.826 39 A CB 0.787 19.827 19.000 0.067 0.000 1.134 39 A HN 0.978 nan 8.150 nan 0.000 0.501 40 V N 0.790 120.690 119.914 -0.024 0.000 2.628 40 V HA 0.842 4.960 4.120 -0.003 0.000 0.306 40 V C 0.242 176.311 176.094 -0.041 0.000 1.045 40 V CA -0.160 62.135 62.300 -0.009 0.000 0.905 40 V CB 1.556 33.418 31.823 0.064 0.000 0.997 40 V HN 1.385 nan 8.190 nan 0.000 0.436 41 A N 5.078 127.870 122.820 -0.046 0.000 2.459 41 A HA 0.879 5.197 4.320 -0.003 0.000 0.296 41 A C -0.953 176.624 177.584 -0.012 0.000 1.039 41 A CA -0.526 51.453 52.037 -0.096 0.000 0.698 41 A CB 1.439 20.194 19.000 -0.408 0.000 1.261 41 A HN 1.018 nan 8.150 nan 0.000 0.405 42 I N -0.406 120.128 120.570 -0.060 0.000 2.530 42 I HA 0.863 5.031 4.170 -0.003 0.000 0.297 42 I C 0.037 175.942 176.117 -0.353 0.000 1.011 42 I CA -0.961 60.223 61.300 -0.193 0.000 1.107 42 I CB 2.333 40.211 38.000 -0.203 0.000 1.285 42 I HN 0.637 nan 8.210 nan 0.000 0.436 43 A N 6.375 128.904 122.820 -0.484 0.000 2.786 43 A HA 0.718 5.036 4.320 -0.003 0.000 0.346 43 A C -2.673 174.506 177.584 -0.676 0.000 1.265 43 A CA -1.598 50.202 52.037 -0.396 0.000 0.858 43 A CB -0.260 18.646 19.000 -0.158 0.000 1.118 43 A HN 0.576 nan 8.150 nan 0.000 0.482 44 P HA 0.296 nan 4.420 nan 0.000 0.272 44 P C -2.667 174.537 177.300 -0.159 0.000 1.230 44 P CA -1.268 61.346 63.100 -0.810 0.000 0.788 44 P CB -0.052 31.152 31.700 -0.827 0.000 0.949 45 P HA -0.071 nan 4.420 nan 0.000 0.264 45 P C 0.941 178.279 177.300 0.064 0.000 1.183 45 P CA 0.439 63.637 63.100 0.163 0.000 0.763 45 P CB 0.214 32.119 31.700 0.342 0.000 0.807 46 E N 3.822 124.008 120.200 -0.023 0.000 2.171 46 E HA -0.228 4.120 4.350 -0.003 0.000 0.197 46 E C 1.323 177.851 176.600 -0.120 0.000 0.997 46 E CA 1.139 57.499 56.400 -0.066 0.000 0.810 46 E CB -0.093 29.570 29.700 -0.063 0.000 0.738 46 E HN 0.412 nan 8.360 nan 0.000 0.467 47 M N -0.765 118.695 119.600 -0.233 0.000 2.722 47 M HA -0.072 4.406 4.480 -0.003 0.000 0.238 47 M C -0.132 175.894 176.300 -0.458 0.000 1.098 47 M CA 1.174 56.261 55.300 -0.355 0.000 1.062 47 M CB -0.326 31.997 32.600 -0.462 0.000 1.573 47 M HN 0.052 nan 8.290 nan 0.000 0.531 48 Y N -0.452 119.839 120.300 -0.016 0.000 2.527 48 Y HA 0.376 4.924 4.550 -0.003 0.000 0.247 48 Y C 1.839 177.698 175.900 -0.068 0.000 1.138 48 Y CA -0.848 57.242 58.100 -0.017 0.000 1.228 48 Y CB -0.272 38.199 38.460 0.019 0.000 1.252 48 Y HN 0.091 nan 8.280 nan 0.000 0.531 49 I N 0.391 120.970 120.570 0.015 0.000 2.069 49 I HA -0.371 3.797 4.170 -0.003 0.000 0.237 49 I C 2.249 178.358 176.117 -0.013 0.000 1.053 49 I CA 2.262 63.538 61.300 -0.039 0.000 1.311 49 I CB -0.255 37.713 38.000 -0.054 0.000 1.030 49 I HN 0.157 nan 8.210 nan 0.000 0.398 50 D N 0.659 121.058 120.400 -0.002 0.000 2.127 50 D HA -0.293 4.345 4.640 -0.003 0.000 0.190 50 D C 2.315 178.634 176.300 0.032 0.000 1.000 50 D CA 1.889 55.894 54.000 0.008 0.000 0.839 50 D CB -0.095 40.708 40.800 0.005 0.000 0.955 50 D HN 0.183 nan 8.370 nan 0.000 0.446 51 M N -0.207 119.433 119.600 0.067 0.000 2.082 51 M HA -0.227 4.251 4.480 -0.003 0.000 0.258 51 M C 2.098 178.442 176.300 0.074 0.000 1.069 51 M CA 1.985 57.344 55.300 0.098 0.000 1.102 51 M CB -0.199 32.512 32.600 0.185 0.000 1.336 51 M HN 0.207 nan 8.290 nan 0.000 0.404 52 A N -0.347 122.506 122.820 0.055 0.000 2.014 52 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 52 A C 2.121 179.701 177.584 -0.007 0.000 1.163 52 A CA 1.292 53.334 52.037 0.009 0.000 0.652 52 A CB -0.536 18.417 19.000 -0.079 0.000 0.808 52 A HN 0.393 nan 8.150 nan 0.000 0.449 53 K N 0.165 120.562 120.400 -0.005 0.000 2.057 53 K HA -0.075 4.243 4.320 -0.003 0.000 0.206 53 K C 2.176 178.779 176.600 0.006 0.000 1.050 53 K CA 1.316 57.601 56.287 -0.004 0.000 0.935 53 K CB -0.213 32.285 32.500 -0.004 0.000 0.715 53 K HN 0.480 nan 8.250 nan 0.000 0.439 54 R N 0.527 121.036 120.500 0.015 0.000 2.075 54 R HA -0.054 4.284 4.340 -0.003 0.000 0.232 54 R C 2.253 178.561 176.300 0.014 0.000 1.126 54 R CA 1.070 57.180 56.100 0.017 0.000 0.963 54 R CB -0.128 30.188 30.300 0.028 0.000 0.858 54 R HN 0.165 nan 8.270 nan 0.000 0.435 55 E N 0.316 120.526 120.200 0.016 0.000 2.204 55 E HA -0.128 4.220 4.350 -0.003 0.000 0.195 55 E C 1.502 178.091 176.600 -0.018 0.000 0.990 55 E CA 1.286 57.687 56.400 0.001 0.000 0.821 55 E CB 0.084 29.788 29.700 0.006 0.000 0.750 55 E HN 0.351 nan 8.360 nan 0.000 0.477 56 A N 0.814 123.629 122.820 -0.010 0.000 2.238 56 A HA -0.009 4.309 4.320 -0.003 0.000 0.210 56 A C 1.021 178.594 177.584 -0.018 0.000 1.179 56 A CA -0.207 51.823 52.037 -0.011 0.000 0.827 56 A CB -0.014 18.986 19.000 0.000 0.000 0.856 56 A HN 0.074 nan 8.150 nan 0.000 0.488 57 E N -0.030 120.161 120.200 -0.015 0.000 2.452 57 E HA 0.252 4.600 4.350 -0.003 0.000 0.261 57 E C 1.134 177.708 176.600 -0.042 0.000 0.987 57 E CA 0.961 57.349 56.400 -0.021 0.000 0.926 57 E CB 0.088 29.782 29.700 -0.009 0.000 0.934 57 E HN 0.687 nan 8.360 nan 0.000 0.452 58 G N 3.070 111.830 108.800 -0.067 0.000 2.213 58 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.236 58 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.236 58 G C 0.268 175.041 174.900 -0.212 0.000 0.991 58 G CA 0.437 45.471 45.100 -0.110 0.000 0.629 58 G HN 0.834 nan 8.290 nan 0.000 0.517 59 S N -1.307 114.280 115.700 -0.189 0.000 2.748 59 S HA 0.713 5.181 4.470 -0.003 0.000 0.299 59 S C 0.149 174.582 174.600 -0.279 0.000 1.119 59 S CA -0.050 58.006 58.200 -0.241 0.000 0.997 59 S CB 1.256 64.405 63.200 -0.084 0.000 1.223 59 S HN 0.379 nan 8.310 nan 0.000 0.541 60 H N -0.656 118.433 119.070 0.032 0.000 2.505 60 H HA 0.465 5.019 4.556 -0.003 0.000 0.260 60 H C -0.817 174.540 175.328 0.048 0.000 1.168 60 H CA -0.379 55.693 56.048 0.041 0.000 0.945 60 H CB -0.040 29.747 29.762 0.042 0.000 1.800 60 H HN 0.338 nan 8.280 nan 0.000 0.586 61 I N 2.008 122.644 120.570 0.111 0.000 2.379 61 I HA 0.081 4.249 4.170 -0.003 0.000 0.290 61 I C -0.053 176.116 176.117 0.086 0.000 1.063 61 I CA -0.069 61.284 61.300 0.089 0.000 1.351 61 I CB 0.501 38.539 38.000 0.065 0.000 1.410 61 I HN 0.219 nan 8.210 nan 0.000 0.505 62 M N 6.468 126.127 119.600 0.098 0.000 2.314 62 M HA 0.423 4.901 4.480 -0.003 0.000 0.342 62 M C -0.427 175.937 176.300 0.107 0.000 1.171 62 M CA -0.690 54.697 55.300 0.146 0.000 1.098 62 M CB 1.666 34.440 32.600 0.289 0.000 1.559 62 M HN 0.363 nan 8.290 nan 0.000 0.459 63 L N 0.815 122.102 121.223 0.108 0.000 2.344 63 L HA 0.807 5.145 4.340 -0.003 0.000 0.272 63 L C 0.530 177.466 176.870 0.111 0.000 1.035 63 L CA 0.007 54.873 54.840 0.043 0.000 0.807 63 L CB 1.937 43.988 42.059 -0.013 0.000 1.237 63 L HN 0.809 nan 8.230 nan 0.000 0.442 64 G N 0.403 109.222 108.800 0.031 0.000 2.816 64 G HA2 0.860 4.818 3.960 -0.003 0.000 0.288 64 G HA3 0.860 4.818 3.960 -0.003 0.000 0.288 64 G C -1.879 172.999 174.900 -0.036 0.000 1.334 64 G CA -0.209 44.923 45.100 0.054 0.000 0.978 64 G HN 0.817 nan 8.290 nan 0.000 0.493 65 A N -1.192 121.613 122.820 -0.025 0.000 2.479 65 A HA 0.665 4.983 4.320 -0.003 0.000 0.296 65 A C 0.236 177.800 177.584 -0.033 0.000 1.121 65 A CA -0.531 51.477 52.037 -0.049 0.000 0.743 65 A CB 1.512 20.484 19.000 -0.047 0.000 1.323 65 A HN 0.547 nan 8.150 nan 0.000 0.415 66 Q N -0.207 119.571 119.800 -0.037 0.000 2.319 66 Q HA 0.158 4.496 4.340 -0.003 0.000 0.202 66 Q C -0.330 175.659 176.000 -0.019 0.000 0.896 66 Q CA 0.354 56.144 55.803 -0.022 0.000 0.942 66 Q CB 0.313 29.035 28.738 -0.027 0.000 1.083 66 Q HN 0.613 nan 8.270 nan 0.000 0.510 67 N N -0.765 117.916 118.700 -0.030 0.000 3.521 67 N HA 0.225 4.963 4.740 -0.003 0.000 0.228 67 N C -1.800 173.682 175.510 -0.046 0.000 1.328 67 N CA -0.452 52.577 53.050 -0.035 0.000 0.907 67 N CB 1.642 40.097 38.487 -0.053 0.000 1.487 67 N HN -0.101 nan 8.380 nan 0.000 0.503 68 V N -1.269 118.616 119.914 -0.048 0.000 3.141 68 V HA 0.744 4.862 4.120 -0.003 0.000 0.312 68 V C -0.633 175.426 176.094 -0.058 0.000 1.157 68 V CA -0.840 61.425 62.300 -0.057 0.000 1.041 68 V CB 2.038 33.822 31.823 -0.065 0.000 1.071 68 V HN 0.631 nan 8.190 nan 0.000 0.441 69 D N -0.211 120.148 120.400 -0.068 0.000 2.467 69 D HA 0.511 5.149 4.640 -0.003 0.000 0.245 69 D C 0.836 177.074 176.300 -0.103 0.000 1.038 69 D CA -0.575 53.377 54.000 -0.080 0.000 1.038 69 D CB 2.673 43.422 40.800 -0.085 0.000 1.278 69 D HN 0.446 nan 8.370 nan 0.000 0.564 70 L N 0.189 121.335 121.223 -0.128 0.000 2.395 70 L HA 0.004 4.342 4.340 -0.003 0.000 0.218 70 L C 0.707 177.464 176.870 -0.189 0.000 1.130 70 L CA 0.725 55.482 54.840 -0.139 0.000 0.826 70 L CB -0.302 41.681 42.059 -0.128 0.000 0.941 70 L HN 0.122 nan 8.230 nan 0.000 0.451 71 N N 0.046 118.577 118.700 -0.282 0.000 2.489 71 N HA 0.278 5.016 4.740 -0.003 0.000 0.284 71 N C 0.725 176.142 175.510 -0.155 0.000 1.158 71 N CA -0.331 52.528 53.050 -0.319 0.000 0.965 71 N CB 2.241 40.285 38.487 -0.738 0.000 1.195 71 N HN -0.022 nan 8.380 nan 0.000 0.506 72 L N -0.448 120.723 121.223 -0.087 0.000 2.388 72 L HA 0.146 4.484 4.340 -0.003 0.000 0.209 72 L C 0.788 177.671 176.870 0.022 0.000 1.061 72 L CA 0.404 55.227 54.840 -0.029 0.000 0.834 72 L CB -0.029 42.015 42.059 -0.025 0.000 1.029 72 L HN 0.572 nan 8.230 nan 0.000 0.473 73 S N -1.365 114.384 115.700 0.081 0.000 2.656 73 S HA 0.863 5.332 4.470 -0.003 0.000 0.273 73 S C -0.355 174.407 174.600 0.269 0.000 1.168 73 S CA -0.170 58.105 58.200 0.125 0.000 0.817 73 S CB 2.257 65.502 63.200 0.075 0.000 1.146 73 S HN 0.360 nan 8.310 nan 0.000 0.475 74 G N 0.120 109.035 108.800 0.191 0.000 2.306 74 G HA2 0.477 4.435 3.960 -0.003 0.000 0.262 74 G HA3 0.477 4.435 3.960 -0.003 0.000 0.262 74 G C -0.142 174.693 174.900 -0.108 0.000 1.263 74 G CA -0.174 44.982 45.100 0.093 0.000 1.088 74 G HN 1.917 nan 8.290 nan 0.000 0.489 75 A N -0.052 122.446 122.820 -0.537 0.000 3.135 75 A HA 0.684 5.002 4.320 -0.003 0.000 0.253 75 A C -0.452 176.614 177.584 -0.864 0.000 1.638 75 A CA 0.061 51.748 52.037 -0.584 0.000 1.295 75 A CB -1.156 17.532 19.000 -0.520 0.000 1.106 75 A HN 1.038 nan 8.150 nan 0.000 0.648 76 F N 0.038 119.983 119.950 -0.008 0.000 2.676 76 F HA 0.269 4.794 4.527 -0.003 0.000 0.371 76 F C 0.453 176.247 175.800 -0.010 0.000 1.141 76 F CA -0.535 57.461 58.000 -0.008 0.000 1.133 76 F CB 1.199 40.194 39.000 -0.008 0.000 1.376 76 F HN 0.024 nan 8.300 nan 0.000 0.491 77 T N 1.458 116.065 114.554 0.087 0.000 2.901 77 T HA 0.420 4.768 4.350 -0.003 0.000 0.301 77 T C 0.999 175.739 174.700 0.066 0.000 1.012 77 T CA 0.583 62.715 62.100 0.053 0.000 1.135 77 T CB 0.975 69.852 68.868 0.016 0.000 0.936 77 T HN 1.044 nan 8.240 nan 0.000 0.539 78 G N 2.598 111.425 108.800 0.045 0.000 2.160 78 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.244 78 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.244 78 G C -0.159 174.757 174.900 0.026 0.000 1.022 78 G CA -0.163 44.954 45.100 0.028 0.000 0.741 78 G HN 0.705 nan 8.290 nan 0.000 0.508 79 E N -0.333 119.892 120.200 0.042 0.000 2.222 79 E HA 0.598 4.946 4.350 -0.003 0.000 0.267 79 E C -0.442 176.158 176.600 -0.000 0.000 0.963 79 E CA -0.561 55.852 56.400 0.021 0.000 0.837 79 E CB 1.265 30.990 29.700 0.041 0.000 1.183 79 E HN 0.108 nan 8.360 nan 0.000 0.403 80 T N 1.086 115.624 114.554 -0.026 0.000 2.788 80 T HA 0.193 4.541 4.350 -0.003 0.000 0.296 80 T C -0.192 174.482 174.700 -0.043 0.000 1.009 80 T CA -0.462 61.618 62.100 -0.034 0.000 0.949 80 T CB 1.123 69.965 68.868 -0.044 0.000 0.946 80 T HN 0.283 nan 8.240 nan 0.000 0.453 81 S N 2.115 117.794 115.700 -0.034 0.000 2.565 81 S HA 0.501 4.969 4.470 -0.003 0.000 0.274 81 S C 1.537 176.108 174.600 -0.048 0.000 1.309 81 S CA -0.384 57.791 58.200 -0.041 0.000 1.043 81 S CB 0.670 63.856 63.200 -0.022 0.000 0.939 81 S HN 0.773 nan 8.310 nan 0.000 0.504 82 A N 4.516 127.301 122.820 -0.059 0.000 1.968 82 A HA 0.209 4.527 4.320 -0.003 0.000 0.217 82 A C 2.263 179.811 177.584 -0.059 0.000 1.169 82 A CA 1.479 53.476 52.037 -0.066 0.000 0.638 82 A CB -1.186 17.768 19.000 -0.076 0.000 0.812 82 A HN 1.189 nan 8.150 nan 0.000 0.446 83 A N -1.042 121.748 122.820 -0.049 0.000 2.014 83 A HA 0.019 4.337 4.320 -0.003 0.000 0.218 83 A C 2.171 179.734 177.584 -0.035 0.000 1.163 83 A CA 1.597 53.610 52.037 -0.040 0.000 0.652 83 A CB -0.393 18.588 19.000 -0.031 0.000 0.808 83 A HN 0.515 nan 8.150 nan 0.000 0.449 84 M N -0.880 118.701 119.600 -0.032 0.000 2.236 84 M HA 0.085 4.563 4.480 -0.003 0.000 0.266 84 M C 1.900 178.179 176.300 -0.035 0.000 1.070 84 M CA 0.944 56.227 55.300 -0.028 0.000 1.137 84 M CB -0.162 32.425 32.600 -0.023 0.000 1.378 84 M HN 0.389 nan 8.290 nan 0.000 0.426 85 L N -0.248 120.949 121.223 -0.043 0.000 2.083 85 L HA -0.258 4.080 4.340 -0.003 0.000 0.209 85 L C 2.415 179.255 176.870 -0.049 0.000 1.083 85 L CA 1.339 56.150 54.840 -0.048 0.000 0.752 85 L CB -0.619 41.407 42.059 -0.056 0.000 0.899 85 L HN 0.296 nan 8.230 nan 0.000 0.433 86 K N 0.169 120.537 120.400 -0.053 0.000 2.097 86 K HA -0.254 4.064 4.320 -0.003 0.000 0.206 86 K C 1.746 178.322 176.600 -0.040 0.000 1.049 86 K CA 1.902 58.157 56.287 -0.053 0.000 0.933 86 K CB -0.022 32.444 32.500 -0.057 0.000 0.717 86 K HN 0.196 nan 8.250 nan 0.000 0.442 87 D N 0.200 120.580 120.400 -0.033 0.000 2.178 87 D HA -0.145 4.493 4.640 -0.003 0.000 0.202 87 D C 1.518 177.804 176.300 -0.023 0.000 0.974 87 D CA 0.719 54.703 54.000 -0.025 0.000 0.841 87 D CB 0.098 40.885 40.800 -0.022 0.000 0.953 87 D HN 0.165 nan 8.370 nan 0.000 0.478 88 I N -0.471 120.083 120.570 -0.027 0.000 3.564 88 I HA 0.220 4.388 4.170 -0.003 0.000 0.294 88 I C 1.389 177.493 176.117 -0.022 0.000 1.289 88 I CA 0.829 62.115 61.300 -0.023 0.000 1.325 88 I CB 0.019 38.002 38.000 -0.028 0.000 1.039 88 I HN 0.277 nan 8.210 nan 0.000 0.474 89 G N 0.446 109.231 108.800 -0.025 0.000 2.130 89 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.216 89 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.216 89 G C 0.410 175.296 174.900 -0.022 0.000 0.999 89 G CA -0.042 45.046 45.100 -0.021 0.000 0.686 89 G HN 0.730 nan 8.290 nan 0.000 0.515 90 A N -0.727 122.072 122.820 -0.034 0.000 2.331 90 A HA 0.773 5.091 4.320 -0.003 0.000 0.283 90 A C 0.924 178.473 177.584 -0.059 0.000 1.142 90 A CA 0.968 52.986 52.037 -0.033 0.000 0.812 90 A CB 1.234 20.208 19.000 -0.042 0.000 1.074 90 A HN 0.563 nan 8.150 nan 0.000 0.497 91 Q N 1.462 121.224 119.800 -0.063 0.000 2.548 91 Q HA 0.176 4.514 4.340 -0.003 0.000 0.230 91 Q C -0.872 174.921 176.000 -0.344 0.000 0.899 91 Q CA 1.015 56.680 55.803 -0.229 0.000 0.936 91 Q CB 0.056 28.613 28.738 -0.301 0.000 1.114 91 Q HN 0.734 nan 8.270 nan 0.000 0.606 92 Y N 1.243 121.514 120.300 -0.050 0.000 2.404 92 Y HA 0.382 4.930 4.550 -0.004 0.000 0.344 92 Y C -0.237 175.626 175.900 -0.061 0.000 0.995 92 Y CA -0.632 57.439 58.100 -0.049 0.000 1.201 92 Y CB 0.735 39.182 38.460 -0.021 0.000 1.151 92 Y HN 0.049 nan 8.280 nan 0.000 0.517 93 I N 5.552 126.126 120.570 0.007 0.000 2.418 93 I HA 0.303 4.471 4.170 -0.003 0.000 0.287 93 I C -0.118 175.999 176.117 0.001 0.000 1.008 93 I CA -1.433 59.857 61.300 -0.017 0.000 1.104 93 I CB 1.259 39.215 38.000 -0.073 0.000 1.264 93 I HN 0.520 nan 8.210 nan 0.000 0.438 94 I N 7.131 127.717 120.570 0.026 0.000 2.474 94 I HA 0.410 4.578 4.170 -0.003 0.000 0.287 94 I C 0.183 176.325 176.117 0.042 0.000 1.048 94 I CA -0.388 60.943 61.300 0.053 0.000 1.383 94 I CB 0.663 38.714 38.000 0.084 0.000 1.412 94 I HN 0.473 nan 8.210 nan 0.000 0.531 95 I N 0.986 121.590 120.570 0.058 0.000 2.865 95 I HA 0.780 4.948 4.170 -0.003 0.000 0.302 95 I C 0.662 176.832 176.117 0.090 0.000 1.140 95 I CA -0.825 60.512 61.300 0.061 0.000 1.021 95 I CB 2.110 40.138 38.000 0.046 0.000 1.233 95 I HN 0.741 nan 8.210 nan 0.000 0.427 96 G N 1.818 110.670 108.800 0.086 0.000 2.184 96 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.264 96 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.264 96 G C 0.427 175.368 174.900 0.070 0.000 0.975 96 G CA 0.598 45.745 45.100 0.078 0.000 0.642 96 G HN 1.119 nan 8.290 nan 0.000 0.536 97 H N 1.690 120.766 119.070 0.011 0.000 3.092 97 H HA 0.193 4.747 4.556 -0.003 0.000 0.332 97 H C 2.179 177.486 175.328 -0.036 0.000 1.029 97 H CA 1.259 57.299 56.048 -0.013 0.000 1.376 97 H CB 0.838 30.597 29.762 -0.005 0.000 1.329 97 H HN 0.427 nan 8.280 nan 0.000 0.598 98 S N 3.387 119.041 115.700 -0.077 0.000 2.368 98 S HA -0.263 4.205 4.470 -0.003 0.000 0.226 98 S C 1.737 176.325 174.600 -0.020 0.000 1.044 98 S CA 1.662 59.836 58.200 -0.042 0.000 1.062 98 S CB -0.339 62.783 63.200 -0.130 0.000 0.931 98 S HN 0.780 nan 8.310 nan 0.000 0.440 99 E N 0.836 121.103 120.200 0.112 0.000 2.233 99 E HA -0.143 4.205 4.350 -0.003 0.000 0.199 99 E C 2.414 179.036 176.600 0.036 0.000 1.004 99 E CA 1.275 57.576 56.400 -0.165 0.000 0.819 99 E CB -0.040 29.631 29.700 -0.049 0.000 0.738 99 E HN 0.531 nan 8.360 nan 0.000 0.478 100 R N -0.663 119.922 120.500 0.141 0.000 2.175 100 R HA 0.164 4.502 4.340 -0.003 0.000 0.202 100 R C 2.174 178.567 176.300 0.154 0.000 1.018 100 R CA 0.063 56.289 56.100 0.210 0.000 1.029 100 R CB 0.043 30.421 30.300 0.131 0.000 0.959 100 R HN 0.058 nan 8.270 nan 0.000 0.480 101 R N 0.442 120.990 120.500 0.080 0.000 2.096 101 R HA -0.100 4.238 4.340 -0.003 0.000 0.235 101 R C 2.253 178.571 176.300 0.031 0.000 1.127 101 R CA 2.182 58.312 56.100 0.050 0.000 0.968 101 R CB -0.229 30.084 30.300 0.022 0.000 0.861 101 R HN 0.327 nan 8.270 nan 0.000 0.440 102 T N -2.126 112.410 114.554 -0.031 0.000 2.914 102 T HA -0.031 4.317 4.350 -0.003 0.000 0.240 102 T C 1.831 176.561 174.700 0.051 0.000 1.025 102 T CA 0.321 62.399 62.100 -0.036 0.000 1.198 102 T CB -0.667 68.111 68.868 -0.150 0.000 0.892 102 T HN 0.024 nan 8.240 nan 0.000 0.417 103 Y N 1.857 122.148 120.300 -0.014 0.000 2.256 103 Y HA 0.007 4.555 4.550 -0.003 0.000 0.288 103 Y C 2.238 177.971 175.900 -0.278 0.000 1.155 103 Y CA 0.555 58.561 58.100 -0.157 0.000 1.203 103 Y CB -0.804 37.527 38.460 -0.215 0.000 0.980 103 Y HN 0.512 nan 8.280 nan 0.000 0.530 104 H N -0.080 119.096 119.070 0.176 0.000 2.475 104 H HA 0.151 4.705 4.556 -0.003 0.000 0.276 104 H C 0.270 175.643 175.328 0.074 0.000 1.126 104 H CA -0.271 55.844 56.048 0.112 0.000 1.023 104 H CB 0.451 30.272 29.762 0.097 0.000 1.669 104 H HN -0.052 nan 8.280 nan 0.000 0.573 105 K N 1.299 121.782 120.400 0.139 0.000 3.139 105 K HA -0.241 4.077 4.320 -0.003 0.000 0.261 105 K C 0.139 176.792 176.600 0.088 0.000 0.895 105 K CA 0.501 56.844 56.287 0.094 0.000 0.664 105 K CB -1.512 31.032 32.500 0.073 0.000 1.388 105 K HN 0.638 nan 8.250 nan 0.000 0.472 106 E N 1.193 121.453 120.200 0.100 0.000 2.265 106 E HA 0.077 4.425 4.350 -0.003 0.000 0.272 106 E C 0.335 176.970 176.600 0.057 0.000 1.067 106 E CA -0.091 56.355 56.400 0.076 0.000 0.900 106 E CB 0.563 30.311 29.700 0.081 0.000 1.017 106 E HN 0.354 nan 8.360 nan 0.000 0.431 107 S N 3.239 118.967 115.700 0.047 0.000 2.624 107 S HA 0.077 4.545 4.470 -0.003 0.000 0.263 107 S C 0.731 175.353 174.600 0.038 0.000 1.287 107 S CA -0.649 57.575 58.200 0.040 0.000 0.990 107 S CB 1.091 64.311 63.200 0.033 0.000 0.950 107 S HN 0.527 nan 8.310 nan 0.000 0.561 108 D N 0.978 121.400 120.400 0.035 0.000 2.097 108 D HA -0.074 4.564 4.640 -0.003 0.000 0.197 108 D C 1.830 178.146 176.300 0.026 0.000 0.984 108 D CA 1.487 55.508 54.000 0.034 0.000 0.826 108 D CB -0.379 40.441 40.800 0.034 0.000 0.973 108 D HN 0.692 nan 8.370 nan 0.000 0.460 109 E N 0.820 121.033 120.200 0.022 0.000 2.097 109 E HA -0.171 4.177 4.350 -0.003 0.000 0.196 109 E C 1.978 178.588 176.600 0.015 0.000 1.000 109 E CA 0.419 56.828 56.400 0.015 0.000 0.804 109 E CB -0.340 29.368 29.700 0.014 0.000 0.740 109 E HN 0.165 nan 8.360 nan 0.000 0.454 110 L N 0.340 121.575 121.223 0.020 0.000 2.056 110 L HA -0.033 4.305 4.340 -0.003 0.000 0.207 110 L C 1.952 178.838 176.870 0.027 0.000 1.078 110 L CA 1.515 56.366 54.840 0.018 0.000 0.749 110 L CB -0.268 41.804 42.059 0.021 0.000 0.901 110 L HN 0.125 nan 8.230 nan 0.000 0.433 111 I N -0.252 120.341 120.570 0.039 0.000 2.493 111 I HA -0.231 3.937 4.170 -0.003 0.000 0.254 111 I C 2.512 178.678 176.117 0.082 0.000 1.160 111 I CA 0.950 62.286 61.300 0.060 0.000 1.445 111 I CB -0.548 37.491 38.000 0.065 0.000 1.086 111 I HN 0.371 nan 8.210 nan 0.000 0.433 112 A N 0.695 123.544 122.820 0.047 0.000 1.873 112 A HA -0.202 4.116 4.320 -0.003 0.000 0.215 112 A C 2.293 179.917 177.584 0.067 0.000 1.186 112 A CA 1.514 53.566 52.037 0.026 0.000 0.616 112 A CB -0.370 18.615 19.000 -0.025 0.000 0.823 112 A HN 0.234 nan 8.150 nan 0.000 0.442 113 K N -0.237 120.185 120.400 0.037 0.000 2.209 113 K HA -0.077 4.241 4.320 -0.003 0.000 0.204 113 K C 1.983 178.600 176.600 0.028 0.000 1.048 113 K CA 1.471 57.772 56.287 0.024 0.000 0.940 113 K CB -0.064 32.436 32.500 -0.000 0.000 0.729 113 K HN 0.438 nan 8.250 nan 0.000 0.451 114 K N -0.534 119.888 120.400 0.038 0.000 2.103 114 K HA -0.079 4.239 4.320 -0.003 0.000 0.204 114 K C 1.741 178.348 176.600 0.012 0.000 1.052 114 K CA 0.957 57.249 56.287 0.009 0.000 0.945 114 K CB -0.147 32.356 32.500 0.005 0.000 0.722 114 K HN 0.015 nan 8.250 nan 0.000 0.443 115 F N 1.875 121.780 119.950 -0.075 0.000 2.043 115 F HA -0.348 4.176 4.527 -0.004 0.000 0.297 115 F C 2.189 177.921 175.800 -0.113 0.000 1.118 115 F CA 1.832 59.769 58.000 -0.106 0.000 1.202 115 F CB -0.604 38.314 39.000 -0.138 0.000 0.965 115 F HN 0.033 nan 8.300 nan 0.000 0.482 116 A N -0.110 122.822 122.820 0.187 0.000 1.859 116 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 116 A C 2.338 179.913 177.584 -0.014 0.000 1.198 116 A CA 2.543 54.628 52.037 0.081 0.000 0.629 116 A CB -1.523 17.506 19.000 0.049 0.000 0.830 116 A HN 0.287 nan 8.150 nan 0.000 0.446 117 V N 0.120 120.015 119.914 -0.030 0.000 2.278 117 V HA -0.342 3.776 4.120 -0.003 0.000 0.251 117 V C 2.609 178.648 176.094 -0.092 0.000 1.062 117 V CA 2.322 64.586 62.300 -0.060 0.000 1.038 117 V CB -0.864 30.921 31.823 -0.063 0.000 0.646 117 V HN 0.573 nan 8.190 nan 0.000 0.447 118 L N -1.022 120.122 121.223 -0.133 0.000 2.027 118 L HA -0.134 4.204 4.340 -0.003 0.000 0.206 118 L C 2.737 179.493 176.870 -0.190 0.000 1.074 118 L CA 1.369 56.100 54.840 -0.180 0.000 0.745 118 L CB -0.637 41.264 42.059 -0.263 0.000 0.898 118 L HN 0.222 nan 8.230 nan 0.000 0.433 119 K N 0.091 120.366 120.400 -0.207 0.000 1.985 119 K HA -0.200 4.118 4.320 -0.003 0.000 0.210 119 K C 1.970 178.509 176.600 -0.100 0.000 1.047 119 K CA 1.149 57.336 56.287 -0.167 0.000 0.932 119 K CB -0.532 31.898 32.500 -0.117 0.000 0.716 119 K HN 0.197 nan 8.250 nan 0.000 0.439 120 E N 1.033 121.190 120.200 -0.071 0.000 2.233 120 E HA -0.223 4.125 4.350 -0.003 0.000 0.199 120 E C 1.326 177.890 176.600 -0.061 0.000 1.004 120 E CA 1.234 57.602 56.400 -0.053 0.000 0.819 120 E CB 0.262 29.938 29.700 -0.041 0.000 0.738 120 E HN 0.228 nan 8.360 nan 0.000 0.478 121 Q N -1.121 118.632 119.800 -0.077 0.000 2.392 121 Q HA 0.087 4.425 4.340 -0.003 0.000 0.203 121 Q C 1.076 177.026 176.000 -0.083 0.000 0.917 121 Q CA 0.816 56.574 55.803 -0.075 0.000 0.939 121 Q CB 0.836 29.526 28.738 -0.080 0.000 1.063 121 Q HN 0.440 nan 8.270 nan 0.000 0.516 122 G N 0.924 109.666 108.800 -0.097 0.000 2.142 122 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.225 122 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.225 122 G C -0.143 174.673 174.900 -0.140 0.000 1.015 122 G CA -0.022 45.015 45.100 -0.104 0.000 0.716 122 G HN 0.224 nan 8.290 nan 0.000 0.508 123 L N 0.090 121.212 121.223 -0.169 0.000 2.358 123 L HA 0.682 5.020 4.340 -0.003 0.000 0.268 123 L C 0.585 177.296 176.870 -0.265 0.000 1.032 123 L CA -0.917 53.796 54.840 -0.212 0.000 0.805 123 L CB 1.724 43.671 42.059 -0.186 0.000 1.253 123 L HN 0.079 nan 8.230 nan 0.000 0.452 124 T N 2.567 116.927 114.554 -0.324 0.000 2.762 124 T HA 0.287 4.635 4.350 -0.003 0.000 0.303 124 T C -2.456 172.084 174.700 -0.266 0.000 0.977 124 T CA -1.206 60.705 62.100 -0.314 0.000 0.961 124 T CB 0.707 69.302 68.868 -0.454 0.000 0.944 124 T HN 0.289 nan 8.240 nan 0.000 0.481 125 P HA 0.151 nan 4.420 nan 0.000 0.269 125 P C -0.629 176.600 177.300 -0.117 0.000 1.209 125 P CA -0.310 62.569 63.100 -0.369 0.000 0.776 125 P CB 0.752 31.905 31.700 -0.912 0.000 0.876 126 V N 4.881 124.796 119.914 0.003 0.000 2.235 126 V HA 0.154 4.272 4.120 -0.003 0.000 0.266 126 V C 0.628 176.785 176.094 0.105 0.000 1.055 126 V CA -0.542 61.813 62.300 0.093 0.000 0.844 126 V CB 0.612 32.504 31.823 0.116 0.000 1.097 126 V HN 0.502 nan 8.190 nan 0.000 0.453 127 L N 3.605 124.931 121.223 0.171 0.000 2.477 127 L HA 0.210 4.548 4.340 -0.003 0.000 0.272 127 L C -0.012 176.941 176.870 0.137 0.000 1.157 127 L CA 0.236 55.199 54.840 0.205 0.000 0.889 127 L CB 0.522 42.768 42.059 0.312 0.000 1.158 127 L HN 0.592 nan 8.230 nan 0.000 0.473 128 C N 6.354 125.704 119.300 0.083 0.000 2.388 128 C HA 0.577 5.035 4.460 -0.003 0.000 0.362 128 C C 0.440 175.439 174.990 0.015 0.000 1.266 128 C CA -0.607 58.415 59.018 0.006 0.000 2.028 128 C CB 0.016 27.704 27.740 -0.087 0.000 2.440 128 C HN 0.717 nan 8.230 nan 0.000 0.547 129 I N 0.896 121.473 120.570 0.013 0.000 3.279 129 I HA 1.042 5.210 4.170 -0.003 0.000 0.315 129 I C -0.078 176.042 176.117 0.006 0.000 1.187 129 I CA -0.521 60.810 61.300 0.053 0.000 0.953 129 I CB 2.098 40.186 38.000 0.147 0.000 1.279 129 I HN 0.784 nan 8.210 nan 0.000 0.465 130 G N 1.388 110.221 108.800 0.055 0.000 2.320 130 G HA2 0.446 4.404 3.960 -0.003 0.000 0.297 130 G HA3 0.446 4.404 3.960 -0.003 0.000 0.297 130 G C -2.150 172.784 174.900 0.056 0.000 1.344 130 G CA -0.329 44.765 45.100 -0.010 0.000 0.851 130 G HN 1.044 nan 8.290 nan 0.000 0.567 131 E N -0.845 119.395 120.200 0.067 0.000 2.410 131 E HA 0.735 5.083 4.350 -0.003 0.000 0.269 131 E C -0.113 176.566 176.600 0.133 0.000 0.937 131 E CA -0.343 56.129 56.400 0.119 0.000 0.793 131 E CB 1.156 30.970 29.700 0.191 0.000 1.314 131 E HN 1.034 nan 8.360 nan 0.000 0.447 132 T N -2.276 112.376 114.554 0.162 0.000 2.918 132 T HA 0.242 4.590 4.350 -0.003 0.000 0.283 132 T C 1.062 175.963 174.700 0.335 0.000 1.001 132 T CA -0.356 61.866 62.100 0.204 0.000 1.041 132 T CB 1.553 70.491 68.868 0.117 0.000 1.028 132 T HN 0.619 nan 8.240 nan 0.000 0.511 133 E N 0.818 121.248 120.200 0.384 0.000 2.114 133 E HA -0.258 4.090 4.350 -0.003 0.000 0.199 133 E C 2.283 178.921 176.600 0.062 0.000 1.008 133 E CA 1.485 57.982 56.400 0.162 0.000 0.810 133 E CB -0.487 29.260 29.700 0.078 0.000 0.739 133 E HN 0.824 nan 8.360 nan 0.000 0.456 134 A N 1.050 123.913 122.820 0.073 0.000 1.908 134 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 134 A C 1.867 179.479 177.584 0.047 0.000 1.181 134 A CA 1.793 53.855 52.037 0.043 0.000 0.627 134 A CB -0.516 18.510 19.000 0.043 0.000 0.818 134 A HN 0.333 nan 8.150 nan 0.000 0.445 135 E N -0.475 119.771 120.200 0.075 0.000 2.268 135 E HA -0.145 4.203 4.350 -0.003 0.000 0.195 135 E C 1.885 178.528 176.600 0.072 0.000 0.995 135 E CA 0.780 57.222 56.400 0.069 0.000 0.836 135 E CB -0.242 29.509 29.700 0.085 0.000 0.763 135 E HN 0.798 nan 8.360 nan 0.000 0.491 136 N N 0.744 119.503 118.700 0.099 0.000 2.092 136 N HA -0.169 4.569 4.740 -0.003 0.000 0.189 136 N C 1.665 177.175 175.510 -0.000 0.000 1.040 136 N CA 0.742 53.840 53.050 0.080 0.000 0.845 136 N CB 0.248 38.786 38.487 0.085 0.000 1.017 136 N HN -0.007 nan 8.380 nan 0.000 0.426 137 E N 0.967 121.148 120.200 -0.032 0.000 2.097 137 E HA -0.178 4.170 4.350 -0.003 0.000 0.196 137 E C 1.835 178.421 176.600 -0.023 0.000 1.000 137 E CA 1.084 57.458 56.400 -0.044 0.000 0.804 137 E CB -0.555 29.119 29.700 -0.043 0.000 0.740 137 E HN 0.504 nan 8.360 nan 0.000 0.454 138 A N 0.111 122.926 122.820 -0.008 0.000 2.172 138 A HA 0.104 4.422 4.320 -0.003 0.000 0.216 138 A C 1.827 179.406 177.584 -0.009 0.000 1.154 138 A CA 1.496 53.530 52.037 -0.005 0.000 0.701 138 A CB -0.499 18.504 19.000 0.006 0.000 0.789 138 A HN 0.352 nan 8.150 nan 0.000 0.465 139 G N -1.084 107.709 108.800 -0.011 0.000 2.143 139 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.249 139 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.249 139 G C 0.717 175.600 174.900 -0.029 0.000 0.981 139 G CA 0.574 45.660 45.100 -0.023 0.000 0.665 139 G HN 0.418 nan 8.290 nan 0.000 0.528 140 K N 0.349 120.744 120.400 -0.008 0.000 2.487 140 K HA 0.095 4.413 4.320 -0.003 0.000 0.192 140 K C 2.229 178.822 176.600 -0.013 0.000 1.027 140 K CA 0.980 57.262 56.287 -0.008 0.000 1.054 140 K CB -0.382 32.127 32.500 0.016 0.000 0.824 140 K HN 0.414 nan 8.250 nan 0.000 0.510 141 T N 2.019 116.569 114.554 -0.007 0.000 2.685 141 T HA -0.172 4.176 4.350 -0.003 0.000 0.268 141 T C 1.585 176.221 174.700 -0.107 0.000 1.034 141 T CA 1.465 63.572 62.100 0.012 0.000 1.149 141 T CB 0.026 68.924 68.868 0.050 0.000 0.860 141 T HN 0.314 nan 8.240 nan 0.000 0.449 142 E N 0.936 120.952 120.200 -0.307 0.000 2.017 142 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 142 E C 2.282 178.737 176.600 -0.241 0.000 0.997 142 E CA 1.012 56.992 56.400 -0.701 0.000 0.804 142 E CB -0.405 28.824 29.700 -0.784 0.000 0.757 142 E HN 0.637 nan 8.360 nan 0.000 0.448 143 E N 0.917 121.049 120.200 -0.113 0.000 2.048 143 E HA -0.200 4.148 4.350 -0.003 0.000 0.202 143 E C 2.265 178.899 176.600 0.057 0.000 1.021 143 E CA 1.824 58.223 56.400 -0.002 0.000 0.825 143 E CB 0.056 29.751 29.700 -0.009 0.000 0.756 143 E HN -0.007 nan 8.360 nan 0.000 0.454 144 V N 0.852 120.799 119.914 0.055 0.000 2.219 144 V HA -0.414 3.704 4.120 -0.003 0.000 0.248 144 V C 2.694 178.865 176.094 0.129 0.000 1.053 144 V CA 2.077 64.428 62.300 0.086 0.000 1.009 144 V CB -0.807 31.070 31.823 0.089 0.000 0.636 144 V HN 0.569 nan 8.190 nan 0.000 0.445 145 C N 0.196 119.597 119.300 0.168 0.000 2.398 145 C HA -0.178 4.280 4.460 -0.003 0.000 0.276 145 C C 3.124 178.286 174.990 0.287 0.000 1.222 145 C CA 0.920 60.086 59.018 0.246 0.000 1.746 145 C CB -1.557 26.373 27.740 0.317 0.000 2.039 145 C HN 0.684 nan 8.230 nan 0.000 0.470 146 A N 0.303 123.338 122.820 0.359 0.000 1.908 146 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 146 A C 2.263 180.010 177.584 0.272 0.000 1.181 146 A CA 2.076 54.335 52.037 0.370 0.000 0.627 146 A CB -0.707 18.438 19.000 0.242 0.000 0.818 146 A HN 0.682 nan 8.150 nan 0.000 0.445 147 R N -0.453 120.154 120.500 0.178 0.000 2.080 147 R HA -0.207 4.131 4.340 -0.003 0.000 0.236 147 R C 2.383 178.746 176.300 0.104 0.000 1.137 147 R CA 2.024 58.198 56.100 0.123 0.000 0.943 147 R CB -0.392 29.962 30.300 0.090 0.000 0.846 147 R HN 0.698 nan 8.270 nan 0.000 0.431 148 Q N -0.101 119.765 119.800 0.110 0.000 2.124 148 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 148 Q C 2.176 178.228 176.000 0.088 0.000 0.977 148 Q CA 1.679 57.537 55.803 0.092 0.000 0.850 148 Q CB -0.056 28.743 28.738 0.101 0.000 0.901 148 Q HN 0.454 nan 8.270 nan 0.000 0.429 149 I N 0.665 121.300 120.570 0.108 0.000 2.286 149 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 149 I C 1.431 177.571 176.117 0.038 0.000 1.104 149 I CA 0.805 62.154 61.300 0.082 0.000 1.397 149 I CB -0.075 37.940 38.000 0.025 0.000 1.072 149 I HN 0.056 nan 8.210 nan 0.000 0.417 150 D N 1.085 121.513 120.400 0.047 0.000 2.309 150 D HA -0.102 4.536 4.640 -0.003 0.000 0.212 150 D C 2.207 178.513 176.300 0.009 0.000 0.968 150 D CA 1.102 55.114 54.000 0.019 0.000 0.882 150 D CB -0.008 40.839 40.800 0.077 0.000 0.918 150 D HN 0.339 nan 8.370 nan 0.000 0.503 151 A N 0.195 123.021 122.820 0.010 0.000 1.933 151 A HA -0.128 4.190 4.320 -0.003 0.000 0.218 151 A C 2.413 179.962 177.584 -0.059 0.000 1.175 151 A CA 1.167 53.197 52.037 -0.012 0.000 0.628 151 A CB -0.335 18.663 19.000 -0.004 0.000 0.814 151 A HN 0.178 nan 8.150 nan 0.000 0.444 152 V N -0.945 118.903 119.914 -0.110 0.000 2.575 152 V HA -0.060 4.058 4.120 -0.003 0.000 0.242 152 V C 2.332 178.349 176.094 -0.128 0.000 1.045 152 V CA 1.185 63.329 62.300 -0.259 0.000 1.065 152 V CB -0.548 30.876 31.823 -0.666 0.000 0.717 152 V HN 0.474 nan 8.190 nan 0.000 0.467 153 L N 0.624 121.857 121.223 0.016 0.000 1.989 153 L HA -0.171 4.167 4.340 -0.003 0.000 0.211 153 L C 2.300 179.164 176.870 -0.009 0.000 1.071 153 L CA 2.067 56.944 54.840 0.062 0.000 0.749 153 L CB -0.782 41.239 42.059 -0.062 0.000 0.890 153 L HN 0.221 nan 8.230 nan 0.000 0.431 154 K N -1.716 118.670 120.400 -0.023 0.000 2.296 154 K HA -0.054 4.264 4.320 -0.003 0.000 0.200 154 K C 1.787 178.378 176.600 -0.016 0.000 1.048 154 K CA 1.359 57.636 56.287 -0.017 0.000 0.966 154 K CB 0.015 32.512 32.500 -0.005 0.000 0.754 154 K HN 0.622 nan 8.250 nan 0.000 0.466 155 T N -2.176 112.362 114.554 -0.027 0.000 2.983 155 T HA -0.004 4.344 4.350 -0.003 0.000 0.250 155 T C 1.830 176.513 174.700 -0.028 0.000 1.037 155 T CA 0.325 62.410 62.100 -0.025 0.000 1.142 155 T CB 0.067 68.917 68.868 -0.030 0.000 0.876 155 T HN 0.065 nan 8.240 nan 0.000 0.455 156 Q N 0.789 120.561 119.800 -0.047 0.000 2.391 156 Q HA 0.449 4.787 4.340 -0.003 0.000 0.211 156 Q C 1.022 177.012 176.000 -0.018 0.000 0.908 156 Q CA 0.231 56.007 55.803 -0.045 0.000 0.920 156 Q CB 0.493 29.172 28.738 -0.098 0.000 1.056 156 Q HN 0.773 nan 8.270 nan 0.000 0.523 157 G N 0.188 108.988 108.800 0.000 0.000 2.746 157 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.685 157 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.685 157 G C 0.345 175.302 174.900 0.094 0.000 1.350 157 G CA -0.417 44.699 45.100 0.027 0.000 0.837 157 G HN 0.240 nan 8.290 nan 0.000 0.564 158 A N 0.040 122.911 122.820 0.085 0.000 1.969 158 A HA 0.360 4.678 4.320 -0.003 0.000 0.218 158 A C 2.939 180.651 177.584 0.212 0.000 1.169 158 A CA 2.930 55.051 52.037 0.141 0.000 0.635 158 A CB -0.800 18.208 19.000 0.014 0.000 0.810 158 A HN 2.535 nan 8.150 nan 0.000 0.445 159 A N -0.074 122.814 122.820 0.114 0.000 2.084 159 A HA 0.096 4.414 4.320 -0.003 0.000 0.221 159 A C 2.315 179.964 177.584 0.108 0.000 1.161 159 A CA 1.876 53.971 52.037 0.096 0.000 0.653 159 A CB -0.775 18.255 19.000 0.051 0.000 0.802 159 A HN 1.076 nan 8.150 nan 0.000 0.457 160 A N -1.472 121.402 122.820 0.089 0.000 2.067 160 A HA 0.106 4.425 4.320 -0.003 0.000 0.219 160 A C 1.521 179.092 177.584 -0.022 0.000 1.158 160 A CA 1.029 53.067 52.037 0.002 0.000 0.661 160 A CB -0.606 18.274 19.000 -0.200 0.000 0.801 160 A HN 0.488 nan 8.150 nan 0.000 0.452 161 F N 0.207 120.227 119.950 0.117 0.000 2.797 161 F HA 0.165 4.690 4.527 -0.002 0.000 0.302 161 F C 1.035 176.897 175.800 0.103 0.000 1.130 161 F CA -0.102 57.990 58.000 0.154 0.000 1.387 161 F CB 0.312 39.343 39.000 0.052 0.000 1.107 161 F HN 0.100 nan 8.300 nan 0.000 0.577 162 E N 1.062 121.382 120.200 0.202 0.000 2.220 162 E HA 0.227 4.575 4.350 -0.003 0.000 0.272 162 E C 1.070 177.719 176.600 0.082 0.000 1.099 162 E CA 0.567 57.041 56.400 0.124 0.000 0.907 162 E CB 0.431 30.178 29.700 0.078 0.000 1.022 162 E HN 0.522 nan 8.360 nan 0.000 0.428 163 G N 3.033 111.883 108.800 0.084 0.000 2.132 163 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.234 163 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.234 163 G C 0.246 175.169 174.900 0.038 0.000 0.989 163 G CA 0.221 45.348 45.100 0.044 0.000 0.676 163 G HN 0.803 nan 8.290 nan 0.000 0.522 164 A N -1.246 121.637 122.820 0.105 0.000 2.282 164 A HA 0.973 5.291 4.320 -0.003 0.000 0.324 164 A C -0.013 177.677 177.584 0.177 0.000 1.119 164 A CA -0.131 51.962 52.037 0.092 0.000 0.880 164 A CB 1.935 21.045 19.000 0.182 0.000 1.294 164 A HN 1.202 nan 8.150 nan 0.000 0.493 165 V N 0.203 120.221 119.914 0.174 0.000 2.914 165 V HA 0.541 4.659 4.120 -0.003 0.000 0.314 165 V C -0.685 175.540 176.094 0.219 0.000 1.084 165 V CA -0.298 62.114 62.300 0.186 0.000 0.963 165 V CB 1.740 33.667 31.823 0.173 0.000 1.025 165 V HN 0.693 nan 8.190 nan 0.000 0.432 166 I N 2.452 123.131 120.570 0.182 0.000 2.533 166 I HA 0.755 4.923 4.170 -0.003 0.000 0.290 166 I C -0.268 175.912 176.117 0.106 0.000 1.056 166 I CA -0.729 60.671 61.300 0.167 0.000 1.057 166 I CB 2.104 40.193 38.000 0.148 0.000 1.240 166 I HN 0.695 nan 8.210 nan 0.000 0.423 167 A N 5.561 128.440 122.820 0.097 0.000 2.340 167 A HA 0.453 4.771 4.320 -0.003 0.000 0.297 167 A C -1.333 176.288 177.584 0.063 0.000 1.195 167 A CA -0.389 51.692 52.037 0.073 0.000 0.769 167 A CB 0.583 19.609 19.000 0.044 0.000 1.163 167 A HN 0.635 nan 8.150 nan 0.000 0.472 168 Y N 3.099 123.389 120.300 -0.018 0.000 2.556 168 Y HA 0.458 5.007 4.550 -0.003 0.000 0.352 168 Y C -0.052 175.798 175.900 -0.082 0.000 1.006 168 Y CA -0.816 57.291 58.100 0.011 0.000 1.277 168 Y CB 0.541 39.073 38.460 0.120 0.000 1.136 168 Y HN 0.696 nan 8.280 nan 0.000 0.523 169 E N 7.714 127.558 120.200 -0.593 0.000 2.183 169 E HA 0.379 4.727 4.350 -0.003 0.000 0.250 169 E C -3.079 173.051 176.600 -0.783 0.000 0.901 169 E CA -2.719 53.263 56.400 -0.698 0.000 0.741 169 E CB 0.885 30.282 29.700 -0.506 0.000 1.182 169 E HN 0.325 nan 8.360 nan 0.000 0.425 170 P HA -0.073 nan 4.420 nan 0.000 0.271 170 P C 0.852 177.646 177.300 -0.842 0.000 1.226 170 P CA -0.247 62.259 63.100 -0.991 0.000 0.765 170 P CB 1.508 32.457 31.700 -1.251 0.000 0.835 171 V N 4.769 124.376 119.914 -0.510 0.000 2.252 171 V HA -0.232 3.886 4.120 -0.003 0.000 0.249 171 V C 2.311 178.273 176.094 -0.220 0.000 1.056 171 V CA 2.278 64.407 62.300 -0.284 0.000 1.022 171 V CB -1.634 30.126 31.823 -0.105 0.000 0.641 171 V HN 0.716 nan 8.190 nan 0.000 0.445 172 W N 0.794 122.083 121.300 -0.017 0.000 2.504 172 W HA -0.045 4.612 4.660 -0.005 0.000 0.257 172 W C 1.714 178.241 176.519 0.012 0.000 1.225 172 W CA 0.908 58.256 57.345 0.005 0.000 1.205 172 W CB -0.879 28.593 29.460 0.020 0.000 1.137 172 W HN 0.344 nan 8.180 nan 0.000 0.612 173 A N 0.609 123.220 122.820 -0.348 0.000 2.252 173 A HA 0.272 4.590 4.320 -0.003 0.000 0.213 173 A C 0.813 178.319 177.584 -0.130 0.000 1.188 173 A CA -0.282 51.623 52.037 -0.221 0.000 0.863 173 A CB -0.348 18.329 19.000 -0.538 0.000 0.893 173 A HN 0.171 nan 8.150 nan 0.000 0.495 174 I N 0.608 121.089 120.570 -0.149 0.000 2.396 174 I HA 0.354 4.522 4.170 -0.003 0.000 0.289 174 I C 1.540 177.652 176.117 -0.009 0.000 1.056 174 I CA 0.685 61.930 61.300 -0.092 0.000 1.365 174 I CB 0.566 38.514 38.000 -0.087 0.000 1.407 174 I HN 0.379 nan 8.210 nan 0.000 0.509 175 G N 4.120 112.925 108.800 0.008 0.000 2.200 175 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.268 175 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.268 175 G C 0.920 175.847 174.900 0.045 0.000 0.986 175 G CA 1.034 46.153 45.100 0.031 0.000 0.677 175 G HN 0.731 nan 8.290 nan 0.000 0.532 176 T N -3.225 111.363 114.554 0.057 0.000 3.035 176 T HA 0.396 4.744 4.350 -0.003 0.000 0.259 176 T C 2.497 177.245 174.700 0.080 0.000 1.078 176 T CA 1.667 63.817 62.100 0.083 0.000 1.132 176 T CB 0.180 69.128 68.868 0.134 0.000 0.900 176 T HN 2.090 nan 8.240 nan 0.000 0.480 177 G N 1.538 110.383 108.800 0.074 0.000 2.194 177 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.236 177 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.236 177 G C 0.116 175.075 174.900 0.099 0.000 0.987 177 G CA 0.165 45.307 45.100 0.069 0.000 0.635 177 G HN 0.809 nan 8.290 nan 0.000 0.520 178 K N 1.777 122.266 120.400 0.148 0.000 2.290 178 K HA 0.556 4.874 4.320 -0.003 0.000 0.250 178 K C 1.030 177.807 176.600 0.296 0.000 1.092 178 K CA 0.224 56.646 56.287 0.224 0.000 1.006 178 K CB 0.117 32.777 32.500 0.267 0.000 1.549 178 K HN 0.388 nan 8.250 nan 0.000 0.436 179 S N 1.733 117.574 115.700 0.235 0.000 2.626 179 S HA 0.450 4.918 4.470 -0.003 0.000 0.257 179 S C 0.443 175.264 174.600 0.368 0.000 1.288 179 S CA -0.895 57.466 58.200 0.268 0.000 0.980 179 S CB 1.059 64.380 63.200 0.202 0.000 0.975 179 S HN 0.572 nan 8.310 nan 0.000 0.577 180 A N 1.151 124.145 122.820 0.289 0.000 2.322 180 A HA 0.574 4.892 4.320 -0.003 0.000 0.269 180 A C 0.874 178.498 177.584 0.067 0.000 1.094 180 A CA -0.317 51.892 52.037 0.287 0.000 0.807 180 A CB -0.397 18.695 19.000 0.153 0.000 1.047 180 A HN 1.075 nan 8.150 nan 0.000 0.487 181 T N -0.157 114.453 114.554 0.093 0.000 2.899 181 T HA 0.359 4.707 4.350 -0.003 0.000 0.295 181 T C -1.950 172.722 174.700 -0.046 0.000 1.033 181 T CA -1.204 60.907 62.100 0.018 0.000 1.084 181 T CB 0.699 69.585 68.868 0.029 0.000 0.979 181 T HN 0.334 nan 8.240 nan 0.000 0.532 182 P HA -0.145 nan 4.420 nan 0.000 0.217 182 P C 1.673 178.929 177.300 -0.073 0.000 1.151 182 P CA 1.714 64.757 63.100 -0.096 0.000 0.849 182 P CB -0.262 31.404 31.700 -0.057 0.000 0.787 183 A N -0.549 122.255 122.820 -0.027 0.000 1.858 183 A HA -0.290 4.028 4.320 -0.003 0.000 0.216 183 A C 2.281 179.868 177.584 0.004 0.000 1.190 183 A CA 1.895 53.930 52.037 -0.003 0.000 0.617 183 A CB -1.429 17.575 19.000 0.006 0.000 0.827 183 A HN 0.183 nan 8.150 nan 0.000 0.443 184 Q N -0.699 119.116 119.800 0.025 0.000 2.050 184 Q HA -0.101 4.237 4.340 -0.003 0.000 0.202 184 Q C 2.477 178.513 176.000 0.060 0.000 0.980 184 Q CA 1.519 57.369 55.803 0.078 0.000 0.840 184 Q CB -0.450 28.395 28.738 0.177 0.000 0.898 184 Q HN 0.679 nan 8.270 nan 0.000 0.424 185 A N 0.827 123.638 122.820 -0.016 0.000 1.873 185 A HA -0.329 3.989 4.320 -0.003 0.000 0.218 185 A C 2.078 179.561 177.584 -0.168 0.000 1.193 185 A CA 2.017 53.980 52.037 -0.122 0.000 0.629 185 A CB -0.760 17.993 19.000 -0.411 0.000 0.826 185 A HN 0.311 nan 8.150 nan 0.000 0.447 186 Q N -0.249 119.469 119.800 -0.136 0.000 2.124 186 Q HA 0.001 4.339 4.340 -0.003 0.000 0.202 186 Q C 2.007 178.021 176.000 0.024 0.000 0.977 186 Q CA 2.183 57.949 55.803 -0.063 0.000 0.850 186 Q CB -0.723 28.008 28.738 -0.011 0.000 0.901 186 Q HN 0.566 nan 8.270 nan 0.000 0.429 187 A N -0.737 122.096 122.820 0.021 0.000 1.972 187 A HA -0.078 4.240 4.320 -0.003 0.000 0.219 187 A C 2.125 179.747 177.584 0.065 0.000 1.169 187 A CA 1.625 53.686 52.037 0.041 0.000 0.635 187 A CB -0.388 18.625 19.000 0.022 0.000 0.810 187 A HN 0.265 nan 8.150 nan 0.000 0.446 188 V N -1.292 118.630 119.914 0.013 0.000 2.599 188 V HA -0.125 3.993 4.120 -0.003 0.000 0.245 188 V C 2.157 178.287 176.094 0.061 0.000 1.046 188 V CA 1.372 63.648 62.300 -0.040 0.000 1.065 188 V CB -1.083 30.468 31.823 -0.452 0.000 0.703 188 V HN 0.660 nan 8.190 nan 0.000 0.464 189 H N 0.311 119.319 119.070 -0.102 0.000 2.353 189 H HA -0.177 4.377 4.556 -0.003 0.000 0.300 189 H C 2.394 177.713 175.328 -0.015 0.000 1.090 189 H CA 1.811 57.835 56.048 -0.040 0.000 1.327 189 H CB 0.273 30.029 29.762 -0.009 0.000 1.383 189 H HN 0.231 nan 8.280 nan 0.000 0.508 190 K N 1.230 121.709 120.400 0.131 0.000 2.057 190 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 190 K C 2.028 178.654 176.600 0.043 0.000 1.049 190 K CA 1.184 57.512 56.287 0.069 0.000 0.931 190 K CB -0.727 31.815 32.500 0.070 0.000 0.714 190 K HN 0.141 nan 8.250 nan 0.000 0.440 191 F N 0.781 120.713 119.950 -0.030 0.000 2.095 191 F HA -0.111 4.414 4.527 -0.004 0.000 0.298 191 F C 1.695 177.476 175.800 -0.032 0.000 1.104 191 F CA 1.628 59.603 58.000 -0.042 0.000 1.232 191 F CB -0.296 38.668 39.000 -0.059 0.000 0.987 191 F HN 0.007 nan 8.300 nan 0.000 0.475 192 I N 0.126 120.535 120.570 -0.268 0.000 2.208 192 I HA -0.318 3.850 4.170 -0.003 0.000 0.245 192 I C 2.586 178.526 176.117 -0.294 0.000 1.097 192 I CA 1.654 62.778 61.300 -0.293 0.000 1.363 192 I CB -0.500 37.421 38.000 -0.132 0.000 1.051 192 I HN 0.117 nan 8.210 nan 0.000 0.413 193 R N 1.307 121.685 120.500 -0.204 0.000 2.061 193 R HA -0.175 4.163 4.340 -0.003 0.000 0.230 193 R C 1.952 178.143 176.300 -0.183 0.000 1.140 193 R CA 1.953 57.955 56.100 -0.163 0.000 0.940 193 R CB -0.458 29.790 30.300 -0.086 0.000 0.839 193 R HN 0.239 nan 8.270 nan 0.000 0.429 194 D N -0.448 119.846 120.400 -0.177 0.000 2.149 194 D HA -0.228 4.410 4.640 -0.003 0.000 0.194 194 D C 1.812 178.005 176.300 -0.177 0.000 1.001 194 D CA 1.529 55.433 54.000 -0.160 0.000 0.849 194 D CB -0.584 40.132 40.800 -0.140 0.000 0.939 194 D HN 0.361 nan 8.370 nan 0.000 0.449 195 H N 0.678 119.472 119.070 -0.460 0.000 2.352 195 H HA -0.056 4.498 4.556 -0.004 0.000 0.299 195 H C 2.212 177.353 175.328 -0.312 0.000 1.097 195 H CA 1.160 56.945 56.048 -0.438 0.000 1.311 195 H CB -0.468 28.923 29.762 -0.618 0.000 1.377 195 H HN 0.183 nan 8.280 nan 0.000 0.504 196 I N -0.339 120.043 120.570 -0.313 0.000 2.277 196 I HA -0.160 4.008 4.170 -0.003 0.000 0.243 196 I C 2.767 178.740 176.117 -0.240 0.000 1.094 196 I CA 0.859 61.918 61.300 -0.401 0.000 1.393 196 I CB -0.541 37.163 38.000 -0.494 0.000 1.078 196 I HN 0.270 nan 8.210 nan 0.000 0.417 197 A N 1.116 123.829 122.820 -0.178 0.000 1.986 197 A HA -0.268 4.050 4.320 -0.003 0.000 0.220 197 A C 2.265 179.798 177.584 -0.085 0.000 1.171 197 A CA 1.808 53.777 52.037 -0.114 0.000 0.640 197 A CB -0.566 18.376 19.000 -0.097 0.000 0.811 197 A HN 0.360 nan 8.150 nan 0.000 0.451 198 K N -0.735 119.620 120.400 -0.075 0.000 2.103 198 K HA -0.096 4.222 4.320 -0.003 0.000 0.207 198 K C 1.760 178.331 176.600 -0.049 0.000 1.048 198 K CA 1.556 57.817 56.287 -0.042 0.000 0.930 198 K CB -0.246 32.252 32.500 -0.004 0.000 0.716 198 K HN 0.397 nan 8.250 nan 0.000 0.444 199 V N 0.167 120.033 119.914 -0.080 0.000 2.500 199 V HA -0.040 4.078 4.120 -0.003 0.000 0.243 199 V C 0.476 176.532 176.094 -0.063 0.000 1.039 199 V CA 0.810 63.065 62.300 -0.075 0.000 1.053 199 V CB 0.026 31.780 31.823 -0.115 0.000 0.695 199 V HN 0.304 nan 8.190 nan 0.000 0.463 200 D N -1.570 118.785 120.400 -0.075 0.000 2.548 200 D HA 0.382 5.020 4.640 -0.003 0.000 0.214 200 D C 0.462 176.725 176.300 -0.062 0.000 1.345 200 D CA 0.419 54.388 54.000 -0.053 0.000 0.945 200 D CB 2.010 42.787 40.800 -0.038 0.000 1.499 200 D HN 0.031 nan 8.370 nan 0.000 0.579 201 A N 4.062 126.854 122.820 -0.047 0.000 1.898 201 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 201 A C 1.814 179.377 177.584 -0.036 0.000 1.181 201 A CA 1.194 53.203 52.037 -0.045 0.000 0.620 201 A CB -0.382 18.598 19.000 -0.033 0.000 0.819 201 A HN 0.725 nan 8.150 nan 0.000 0.442 202 N N -0.269 118.417 118.700 -0.023 0.000 2.104 202 N HA -0.160 4.578 4.740 -0.003 0.000 0.190 202 N C 1.743 177.250 175.510 -0.006 0.000 1.024 202 N CA 1.708 54.751 53.050 -0.012 0.000 0.853 202 N CB -0.171 38.312 38.487 -0.006 0.000 1.008 202 N HN 0.441 nan 8.380 nan 0.000 0.424 203 I N 1.255 121.821 120.570 -0.007 0.000 2.252 203 I HA -0.161 4.007 4.170 -0.003 0.000 0.245 203 I C 2.318 178.424 176.117 -0.017 0.000 1.102 203 I CA 0.874 62.180 61.300 0.009 0.000 1.385 203 I CB -0.168 37.845 38.000 0.022 0.000 1.064 203 I HN 0.130 nan 8.210 nan 0.000 0.414 204 A N -0.290 122.494 122.820 -0.061 0.000 2.019 204 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 204 A C 2.104 179.661 177.584 -0.046 0.000 1.164 204 A CA 1.433 53.418 52.037 -0.087 0.000 0.644 204 A CB -0.424 18.511 19.000 -0.108 0.000 0.805 204 A HN 0.352 nan 8.150 nan 0.000 0.449 205 E N -0.212 119.973 120.200 -0.025 0.000 2.208 205 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 205 E C 2.019 178.623 176.600 0.008 0.000 0.988 205 E CA 1.487 57.882 56.400 -0.010 0.000 0.828 205 E CB -0.183 29.514 29.700 -0.006 0.000 0.763 205 E HN 0.961 nan 8.360 nan 0.000 0.478 206 Q N -0.334 119.477 119.800 0.018 0.000 2.356 206 Q HA 0.124 4.462 4.340 -0.003 0.000 0.205 206 Q C 0.738 176.773 176.000 0.059 0.000 0.901 206 Q CA 0.031 55.858 55.803 0.040 0.000 0.938 206 Q CB -0.091 28.674 28.738 0.045 0.000 1.081 206 Q HN -0.048 nan 8.270 nan 0.000 0.517 207 V N 2.530 122.475 119.914 0.053 0.000 2.555 207 V HA 0.189 4.307 4.120 -0.003 0.000 0.286 207 V C -0.136 175.999 176.094 0.068 0.000 1.044 207 V CA -0.636 61.714 62.300 0.084 0.000 1.026 207 V CB 0.487 32.354 31.823 0.074 0.000 0.981 207 V HN 0.334 nan 8.190 nan 0.000 0.480 208 I N 8.063 128.690 120.570 0.095 0.000 2.452 208 I HA 0.248 4.416 4.170 -0.003 0.000 0.287 208 I C 0.120 176.282 176.117 0.075 0.000 1.079 208 I CA 0.369 61.721 61.300 0.086 0.000 1.387 208 I CB 0.726 38.790 38.000 0.107 0.000 1.404 208 I HN 0.454 nan 8.210 nan 0.000 0.522 209 I N 6.989 127.586 120.570 0.045 0.000 2.371 209 I HA 0.237 4.405 4.170 -0.003 0.000 0.282 209 I C 0.236 176.407 176.117 0.089 0.000 1.031 209 I CA -0.522 60.767 61.300 -0.018 0.000 1.180 209 I CB 0.955 38.852 38.000 -0.172 0.000 1.336 209 I HN 0.529 nan 8.210 nan 0.000 0.467 210 Q N 4.141 124.016 119.800 0.125 0.000 2.306 210 Q HA 0.305 4.643 4.340 -0.003 0.000 0.241 210 Q C -1.101 175.136 176.000 0.394 0.000 0.948 210 Q CA -0.421 55.504 55.803 0.203 0.000 0.886 210 Q CB 1.959 30.782 28.738 0.142 0.000 1.227 210 Q HN 0.511 nan 8.270 nan 0.000 0.457 211 Y N -0.541 120.004 120.300 0.408 0.000 2.420 211 Y HA 0.656 5.205 4.550 -0.002 0.000 0.334 211 Y C -0.444 175.676 175.900 0.367 0.000 1.094 211 Y CA -0.602 57.795 58.100 0.494 0.000 1.126 211 Y CB 1.708 40.453 38.460 0.473 0.000 1.217 211 Y HN 0.593 nan 8.280 nan 0.000 0.462 212 G N 1.083 109.234 108.800 -1.081 0.000 2.682 212 G HA2 0.563 4.521 3.960 -0.003 0.000 0.300 212 G HA3 0.563 4.521 3.960 -0.003 0.000 0.300 212 G C -0.919 173.369 174.900 -1.020 0.000 1.391 212 G CA -0.613 43.996 45.100 -0.820 0.000 0.990 212 G HN 1.443 nan 8.290 nan 0.000 0.501 213 G N -0.214 108.265 108.800 -0.536 0.000 2.588 213 G HA2 0.432 4.390 3.960 -0.003 0.000 0.239 213 G HA3 0.432 4.390 3.960 -0.003 0.000 0.239 213 G C 0.200 175.060 174.900 -0.065 0.000 1.275 213 G CA 0.193 45.113 45.100 -0.301 0.000 1.181 213 G HN 1.828 nan 8.290 nan 0.000 0.595 214 S N -1.724 113.954 115.700 -0.037 0.000 3.628 214 S HA -0.168 4.300 4.470 -0.003 0.000 0.373 214 S C 0.563 175.176 174.600 0.022 0.000 0.968 214 S CA 0.975 59.184 58.200 0.015 0.000 1.215 214 S CB -1.205 62.027 63.200 0.054 0.000 0.912 214 S HN 2.233 nan 8.310 nan 0.000 0.495 215 V N 2.008 121.905 119.914 -0.029 0.000 2.394 215 V HA 0.790 4.908 4.120 -0.003 0.000 0.282 215 V C -0.089 175.933 176.094 -0.120 0.000 1.031 215 V CA -0.034 62.193 62.300 -0.121 0.000 0.881 215 V CB 1.585 33.231 31.823 -0.296 0.000 0.982 215 V HN 0.687 nan 8.190 nan 0.000 0.451 216 N N 5.244 123.869 118.700 -0.125 0.000 3.102 216 N HA 0.707 5.445 4.740 -0.003 0.000 0.299 216 N C 0.618 176.070 175.510 -0.098 0.000 1.482 216 N CA -0.255 52.748 53.050 -0.078 0.000 0.785 216 N CB 1.397 39.863 38.487 -0.035 0.000 1.680 216 N HN 0.608 nan 8.380 nan 0.000 0.594 217 A N -0.137 122.648 122.820 -0.057 0.000 1.972 217 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 217 A C 1.719 179.278 177.584 -0.043 0.000 1.169 217 A CA 1.950 53.955 52.037 -0.053 0.000 0.635 217 A CB -1.390 17.592 19.000 -0.030 0.000 0.810 217 A HN 0.651 nan 8.150 nan 0.000 0.446 218 S N 1.269 116.950 115.700 -0.032 0.000 2.382 218 S HA -0.169 4.299 4.470 -0.003 0.000 0.228 218 S C 1.564 176.152 174.600 -0.020 0.000 1.027 218 S CA 1.459 59.648 58.200 -0.019 0.000 0.991 218 S CB -0.449 62.745 63.200 -0.011 0.000 0.823 218 S HN 0.945 nan 8.310 nan 0.000 0.469 219 N N 1.671 120.346 118.700 -0.042 0.000 2.282 219 N HA 0.330 5.068 4.740 -0.003 0.000 0.185 219 N C 1.368 176.846 175.510 -0.053 0.000 1.099 219 N CA 0.665 53.691 53.050 -0.039 0.000 0.878 219 N CB -0.590 37.877 38.487 -0.032 0.000 0.993 219 N HN 0.257 nan 8.380 nan 0.000 0.481 220 A N 1.409 124.151 122.820 -0.130 0.000 1.870 220 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 220 A C 2.490 180.213 177.584 0.232 0.000 1.224 220 A CA 2.864 54.849 52.037 -0.086 0.000 0.650 220 A CB -1.544 17.403 19.000 -0.088 0.000 0.836 220 A HN 0.485 nan 8.150 nan 0.000 0.454 221 A N -0.474 122.429 122.820 0.138 0.000 1.869 221 A HA -0.271 4.047 4.320 -0.003 0.000 0.218 221 A C 1.870 179.546 177.584 0.153 0.000 1.203 221 A CA 2.390 54.519 52.037 0.153 0.000 0.638 221 A CB -0.839 18.208 19.000 0.078 0.000 0.831 221 A HN 0.612 nan 8.150 nan 0.000 0.450 222 E N -0.236 120.020 120.200 0.094 0.000 2.150 222 E HA -0.060 4.288 4.350 -0.003 0.000 0.193 222 E C 1.933 178.564 176.600 0.053 0.000 0.985 222 E CA 0.933 57.366 56.400 0.055 0.000 0.814 222 E CB -0.257 29.459 29.700 0.028 0.000 0.752 222 E HN 0.625 nan 8.360 nan 0.000 0.466 223 L N -0.637 120.660 121.223 0.125 0.000 2.068 223 L HA -0.060 4.278 4.340 -0.003 0.000 0.204 223 L C 2.048 179.018 176.870 0.166 0.000 1.076 223 L CA 0.631 55.558 54.840 0.144 0.000 0.753 223 L CB -0.173 42.049 42.059 0.271 0.000 0.910 223 L HN 0.142 nan 8.230 nan 0.000 0.439 224 F N 0.795 120.862 119.950 0.195 0.000 2.250 224 F HA -0.217 4.309 4.527 -0.002 0.000 0.301 224 F C 2.342 178.079 175.800 -0.105 0.000 1.077 224 F CA 0.960 58.956 58.000 -0.008 0.000 1.348 224 F CB -0.302 38.729 39.000 0.051 0.000 1.040 224 F HN 0.035 nan 8.300 nan 0.000 0.509 225 A N -0.544 122.198 122.820 -0.130 0.000 2.125 225 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 225 A C 1.374 178.638 177.584 -0.533 0.000 1.156 225 A CA 0.560 52.451 52.037 -0.244 0.000 0.671 225 A CB -0.536 18.397 19.000 -0.112 0.000 0.794 225 A HN 0.305 nan 8.150 nan 0.000 0.459 226 Q N -0.954 118.510 119.800 -0.560 0.000 2.471 226 Q HA 0.208 4.546 4.340 -0.003 0.000 0.223 226 Q C 0.553 176.071 176.000 -0.803 0.000 1.045 226 Q CA 0.260 55.587 55.803 -0.794 0.000 0.956 226 Q CB 0.168 28.674 28.738 -0.387 0.000 1.249 226 Q HN 0.717 nan 8.270 nan 0.000 0.549 227 H N -0.476 118.497 119.070 -0.160 0.000 2.399 227 H HA 0.045 4.600 4.556 -0.002 0.000 0.300 227 H C 0.242 175.494 175.328 -0.127 0.000 1.048 227 H CA 0.910 56.876 56.048 -0.138 0.000 1.370 227 H CB 0.394 30.106 29.762 -0.084 0.000 1.428 227 H HN 0.554 nan 8.280 nan 0.000 0.534 228 D N 0.062 120.454 120.400 -0.014 0.000 2.424 228 D HA 0.121 4.759 4.640 -0.003 0.000 0.220 228 D C -0.701 175.654 176.300 0.092 0.000 1.150 228 D CA 0.075 54.098 54.000 0.038 0.000 0.831 228 D CB 0.948 41.810 40.800 0.103 0.000 0.981 228 D HN 0.041 nan 8.370 nan 0.000 0.500 229 V N 1.598 121.442 119.914 -0.115 0.000 2.364 229 V HA 0.122 4.240 4.120 -0.003 0.000 0.272 229 V C 0.136 176.094 176.094 -0.226 0.000 1.036 229 V CA -0.220 62.011 62.300 -0.115 0.000 0.880 229 V CB 1.573 33.198 31.823 -0.330 0.000 0.991 229 V HN 0.087 nan 8.190 nan 0.000 0.460 230 D N 3.991 124.377 120.400 -0.024 0.000 2.440 230 D HA 0.411 5.049 4.640 -0.003 0.000 0.216 230 D C 0.713 177.071 176.300 0.096 0.000 1.150 230 D CA 0.836 54.829 54.000 -0.012 0.000 0.832 230 D CB 1.402 42.225 40.800 0.038 0.000 0.992 230 D HN 0.761 nan 8.370 nan 0.000 0.502 231 G N 0.044 108.851 108.800 0.013 0.000 2.362 231 G HA2 0.249 4.207 3.960 -0.003 0.000 0.288 231 G HA3 0.249 4.207 3.960 -0.003 0.000 0.288 231 G C -1.962 172.731 174.900 -0.345 0.000 1.305 231 G CA -1.021 43.998 45.100 -0.135 0.000 0.910 231 G HN -0.036 nan 8.290 nan 0.000 0.518 232 F N -0.676 119.350 119.950 0.128 0.000 2.581 232 F HA 0.637 5.162 4.527 -0.003 0.000 0.311 232 F C -0.271 175.572 175.800 0.071 0.000 1.113 232 F CA -0.902 57.169 58.000 0.118 0.000 0.935 232 F CB 2.210 41.266 39.000 0.093 0.000 1.232 232 F HN 0.441 nan 8.300 nan 0.000 0.445 233 L N 4.752 126.129 121.223 0.256 0.000 2.282 233 L HA 0.574 4.912 4.340 -0.003 0.000 0.287 233 L C -0.914 176.049 176.870 0.154 0.000 1.075 233 L CA -0.431 54.504 54.840 0.158 0.000 0.839 233 L CB 0.284 42.387 42.059 0.074 0.000 1.219 233 L HN 0.339 nan 8.230 nan 0.000 0.434 234 V N 6.125 126.174 119.914 0.225 0.000 2.432 234 V HA 0.591 4.709 4.120 -0.003 0.000 0.275 234 V C 0.973 177.169 176.094 0.169 0.000 1.043 234 V CA 0.238 62.663 62.300 0.208 0.000 0.925 234 V CB 0.693 32.743 31.823 0.378 0.000 0.985 234 V HN 0.882 nan 8.190 nan 0.000 0.466 235 G N 3.308 112.168 108.800 0.101 0.000 2.992 235 G HA2 0.300 4.258 3.960 -0.003 0.000 0.195 235 G HA3 0.300 4.258 3.960 -0.003 0.000 0.195 235 G C 1.414 176.341 174.900 0.045 0.000 2.032 235 G CA 0.497 45.645 45.100 0.081 0.000 0.831 235 G HN 0.868 nan 8.290 nan 0.000 0.647 236 G N 0.917 109.730 108.800 0.021 0.000 2.505 236 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.220 236 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.220 236 G C 1.936 176.818 174.900 -0.031 0.000 1.145 236 G CA 1.951 47.044 45.100 -0.011 0.000 0.761 236 G HN 0.897 nan 8.290 nan 0.000 0.571 237 A N 0.455 123.281 122.820 0.010 0.000 2.172 237 A HA 0.160 4.478 4.320 -0.003 0.000 0.216 237 A C 2.565 180.163 177.584 0.024 0.000 1.154 237 A CA 1.774 53.829 52.037 0.030 0.000 0.701 237 A CB -0.377 18.668 19.000 0.075 0.000 0.789 237 A HN 0.297 nan 8.150 nan 0.000 0.465 238 S N -0.032 115.629 115.700 -0.065 0.000 2.402 238 S HA -0.122 4.346 4.470 -0.003 0.000 0.233 238 S C 1.158 175.445 174.600 -0.523 0.000 1.030 238 S CA 1.266 59.215 58.200 -0.417 0.000 1.003 238 S CB -0.161 62.877 63.200 -0.271 0.000 0.813 238 S HN 0.473 nan 8.310 nan 0.000 0.477 239 L N 0.364 121.341 121.223 -0.409 0.000 2.769 239 L HA 0.394 4.732 4.340 -0.003 0.000 0.240 239 L C 0.239 176.940 176.870 -0.281 0.000 1.163 239 L CA 0.546 55.091 54.840 -0.490 0.000 0.962 239 L CB -0.939 40.816 42.059 -0.507 0.000 1.258 239 L HN 0.136 nan 8.230 nan 0.000 0.513 240 K N 1.205 121.502 120.400 -0.171 0.000 2.208 240 K HA 0.485 4.803 4.320 -0.003 0.000 0.247 240 K C -2.248 174.333 176.600 -0.032 0.000 0.953 240 K CA -1.721 54.515 56.287 -0.086 0.000 0.837 240 K CB 1.964 34.438 32.500 -0.043 0.000 1.131 240 K HN -0.177 nan 8.250 nan 0.000 0.431 244 F N 1.598 121.528 119.950 -0.033 0.000 2.186 244 F HA -0.073 4.453 4.527 -0.002 0.000 0.299 244 F C 1.782 177.573 175.800 -0.013 0.000 1.090 244 F CA 1.704 59.692 58.000 -0.019 0.000 1.307 244 F CB 0.067 39.063 39.000 -0.007 0.000 1.019 244 F HN -0.042 nan 8.300 nan 0.000 0.489 245 V N 0.347 120.301 119.914 0.067 0.000 2.407 245 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 245 V C 2.019 178.056 176.094 -0.096 0.000 1.055 245 V CA 2.151 64.431 62.300 -0.033 0.000 1.049 245 V CB -0.730 31.106 31.823 0.022 0.000 0.662 245 V HN 0.267 nan 8.190 nan 0.000 0.455 246 D N 0.069 120.432 120.400 -0.063 0.000 2.117 246 D HA -0.085 4.553 4.640 -0.003 0.000 0.198 246 D C 2.098 178.335 176.300 -0.106 0.000 0.982 246 D CA 1.209 55.170 54.000 -0.067 0.000 0.828 246 D CB -0.202 40.577 40.800 -0.035 0.000 0.967 246 D HN 0.389 nan 8.370 nan 0.000 0.464 247 I N 0.734 121.218 120.570 -0.142 0.000 2.163 247 I HA -0.244 3.924 4.170 -0.003 0.000 0.243 247 I C 2.356 178.343 176.117 -0.217 0.000 1.085 247 I CA 0.872 62.068 61.300 -0.173 0.000 1.347 247 I CB -0.186 37.685 38.000 -0.214 0.000 1.044 247 I HN -0.038 nan 8.210 nan 0.000 0.408 248 I N 0.800 121.175 120.570 -0.325 0.000 2.286 248 I HA -0.284 3.884 4.170 -0.003 0.000 0.248 248 I C 1.939 177.920 176.117 -0.226 0.000 1.115 248 I CA 1.676 62.789 61.300 -0.310 0.000 1.392 248 I CB -0.548 37.251 38.000 -0.334 0.000 1.065 248 I HN 0.319 nan 8.210 nan 0.000 0.418 249 N N 0.831 119.434 118.700 -0.162 0.000 2.244 249 N HA -0.120 4.618 4.740 -0.003 0.000 0.183 249 N C 2.007 177.437 175.510 -0.133 0.000 1.016 249 N CA 0.940 53.917 53.050 -0.122 0.000 0.866 249 N CB -0.156 38.285 38.487 -0.076 0.000 0.980 249 N HN 0.323 nan 8.380 nan 0.000 0.430 250 A N 1.451 124.190 122.820 -0.135 0.000 1.883 250 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 250 A C 2.370 179.766 177.584 -0.314 0.000 1.186 250 A CA 1.847 53.813 52.037 -0.118 0.000 0.624 250 A CB -0.937 18.041 19.000 -0.037 0.000 0.822 250 A HN 0.349 nan 8.150 nan 0.000 0.444 251 A N -0.862 121.603 122.820 -0.593 0.000 1.898 251 A HA -0.153 4.165 4.320 -0.003 0.000 0.216 251 A C 2.053 179.305 177.584 -0.554 0.000 1.181 251 A CA 1.662 52.991 52.037 -1.181 0.000 0.620 251 A CB -0.496 17.911 19.000 -0.988 0.000 0.819 251 A HN 0.627 nan 8.150 nan 0.000 0.442 252 E N -0.232 119.781 120.200 -0.312 0.000 2.001 252 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 252 E C 2.374 178.929 176.600 -0.075 0.000 1.002 252 E CA 1.145 57.447 56.400 -0.163 0.000 0.819 252 E CB -0.261 29.371 29.700 -0.113 0.000 0.769 252 E HN 0.504 nan 8.360 nan 0.000 0.454 253 A N 1.190 123.975 122.820 -0.059 0.000 1.883 253 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 253 A C 2.349 179.950 177.584 0.030 0.000 1.186 253 A CA 2.194 54.225 52.037 -0.009 0.000 0.624 253 A CB -0.726 18.268 19.000 -0.010 0.000 0.822 253 A HN 0.388 nan 8.150 nan 0.000 0.444 254 A N -0.375 122.479 122.820 0.057 0.000 1.930 254 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 254 A C 2.161 179.857 177.584 0.187 0.000 1.175 254 A CA 1.944 54.075 52.037 0.156 0.000 0.627 254 A CB -0.409 18.792 19.000 0.335 0.000 0.815 254 A HN 0.421 nan 8.150 nan 0.000 0.443 255 K N 0.504 121.024 120.400 0.199 0.000 2.009 255 K HA -0.166 4.152 4.320 -0.003 0.000 0.210 255 K C 0.851 177.508 176.600 0.096 0.000 1.049 255 K CA 1.781 58.171 56.287 0.172 0.000 0.929 255 K CB -0.393 32.163 32.500 0.093 0.000 0.714 255 K HN 0.627 nan 8.250 nan 0.000 0.440 256 Q N 1.111 120.951 119.800 0.067 0.000 2.639 256 Q HA 0.211 4.549 4.340 -0.003 0.000 0.301 256 Q C -0.478 175.550 176.000 0.047 0.000 1.029 256 Q CA -0.465 55.370 55.803 0.054 0.000 0.936 256 Q CB 0.555 29.318 28.738 0.042 0.000 1.354 256 Q HN 0.223 nan 8.270 nan 0.000 0.417 257 A N 0.000 122.852 122.820 0.054 0.000 2.254 257 A HA 0.000 nan 4.320 nan 0.000 0.244 257 A CA 0.000 52.064 52.037 0.045 0.000 0.836 257 A CB 0.000 19.028 19.000 0.047 0.000 0.831 257 A HN 0.000 8.171 8.150 0.035 0.000 0.486