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 1tzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSYA YAVAWYQQKP GKAPKLLIYD DATA SEQUENCE ASYLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ AYSSPDTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.803 40.800 0.006 0.000 0.688 2 I N 4.157 124.716 120.570 -0.020 0.000 2.460 2 I HA -0.022 4.148 4.170 0.000 0.000 0.297 2 I C 1.217 177.309 176.117 -0.040 0.000 1.139 2 I CA 0.168 61.449 61.300 -0.033 0.000 1.340 2 I CB 0.272 38.244 38.000 -0.047 0.000 1.444 2 I HN 0.090 nan 8.210 nan 0.000 0.557 3 Q N 6.841 126.626 119.800 -0.025 0.000 2.432 3 Q HA 0.345 4.685 4.340 0.000 0.000 0.264 3 Q C -0.403 175.578 176.000 -0.033 0.000 1.035 3 Q CA 0.214 56.008 55.803 -0.017 0.000 0.908 3 Q CB 1.255 29.992 28.738 -0.001 0.000 1.280 3 Q HN 0.556 nan 8.270 nan 0.000 0.455 4 M N 1.504 121.090 119.600 -0.023 0.000 2.277 4 M HA 0.234 4.714 4.480 0.000 0.000 0.282 4 M C -1.335 174.970 176.300 0.009 0.000 1.074 4 M CA -0.376 54.904 55.300 -0.032 0.000 0.954 4 M CB 2.577 35.121 32.600 -0.094 0.000 1.672 4 M HN 0.517 nan 8.290 nan 0.000 0.471 5 T N 2.558 117.128 114.554 0.026 0.000 2.874 5 T HA 0.336 4.686 4.350 0.000 0.000 0.321 5 T C -0.255 174.488 174.700 0.072 0.000 1.075 5 T CA -0.331 61.799 62.100 0.049 0.000 0.966 5 T CB 0.884 69.781 68.868 0.048 0.000 1.001 5 T HN 0.559 nan 8.240 nan 0.000 0.476 6 Q N 2.615 122.464 119.800 0.082 0.000 2.243 6 Q HA 0.577 4.917 4.340 0.000 0.000 0.252 6 Q C -0.658 175.407 176.000 0.109 0.000 0.909 6 Q CA -0.477 55.395 55.803 0.116 0.000 0.922 6 Q CB 0.679 29.494 28.738 0.128 0.000 1.215 6 Q HN 0.777 nan 8.270 nan 0.000 0.427 7 S N 3.436 119.210 115.700 0.123 0.000 2.533 7 S HA 0.636 5.106 4.470 0.000 0.000 0.271 7 S C -2.847 171.812 174.600 0.098 0.000 1.143 7 S CA -1.349 56.909 58.200 0.096 0.000 0.891 7 S CB 1.718 64.964 63.200 0.078 0.000 1.105 7 S HN 0.496 nan 8.310 nan 0.000 0.468 8 P HA 0.348 nan 4.420 nan 0.000 0.274 8 P C 0.528 177.874 177.300 0.076 0.000 1.246 8 P CA -0.408 62.733 63.100 0.070 0.000 0.795 8 P CB 0.913 32.648 31.700 0.059 0.000 1.006 9 S N -0.446 115.295 115.700 0.068 0.000 2.402 9 S HA -0.012 4.458 4.470 0.000 0.000 0.229 9 S C 0.972 175.611 174.600 0.065 0.000 1.021 9 S CA 1.286 59.525 58.200 0.065 0.000 0.974 9 S CB -0.280 62.955 63.200 0.059 0.000 0.800 9 S HN 0.809 nan 8.310 nan 0.000 0.484 10 S N -0.371 115.372 115.700 0.071 0.000 2.565 10 S HA 0.680 5.150 4.470 0.000 0.000 0.269 10 S C -1.333 173.320 174.600 0.088 0.000 1.153 10 S CA -1.010 57.242 58.200 0.086 0.000 0.835 10 S CB 1.497 64.751 63.200 0.089 0.000 1.122 10 S HN 0.410 nan 8.310 nan 0.000 0.462 11 L N -0.881 120.405 121.223 0.106 0.000 2.622 11 L HA 0.964 5.304 4.340 0.000 0.000 0.258 11 L C -0.945 175.998 176.870 0.121 0.000 0.996 11 L CA -0.500 54.398 54.840 0.096 0.000 0.858 11 L CB 1.516 43.619 42.059 0.073 0.000 1.449 11 L HN 0.615 nan 8.230 nan 0.000 0.411 12 S N 0.320 116.084 115.700 0.107 0.000 2.568 12 S HA 1.007 5.477 4.470 0.000 0.000 0.302 12 S C -0.831 173.819 174.600 0.082 0.000 1.082 12 S CA -0.092 58.180 58.200 0.121 0.000 1.009 12 S CB 1.794 65.079 63.200 0.142 0.000 1.069 12 S HN 1.231 nan 8.310 nan 0.000 0.500 13 A N 1.480 124.343 122.820 0.072 0.000 2.547 13 A HA 0.638 4.958 4.320 0.000 0.000 0.298 13 A C -0.369 177.225 177.584 0.016 0.000 1.062 13 A CA -0.650 51.408 52.037 0.035 0.000 0.748 13 A CB 0.955 19.964 19.000 0.015 0.000 1.288 13 A HN 0.582 nan 8.150 nan 0.000 0.396 14 S N 0.389 116.089 115.700 -0.000 0.000 2.576 14 S HA 0.326 4.796 4.470 0.000 0.000 0.272 14 S C 0.872 175.453 174.600 -0.032 0.000 1.352 14 S CA -0.302 57.883 58.200 -0.026 0.000 1.021 14 S CB 0.470 63.654 63.200 -0.025 0.000 0.887 14 S HN 1.002 nan 8.310 nan 0.000 0.542 15 V N 2.217 122.104 119.914 -0.045 0.000 2.843 15 V HA 0.206 4.326 4.120 0.000 0.000 0.305 15 V C 1.671 177.740 176.094 -0.041 0.000 1.120 15 V CA 1.250 63.525 62.300 -0.042 0.000 1.254 15 V CB -0.518 31.278 31.823 -0.046 0.000 0.901 15 V HN 1.287 nan 8.190 nan 0.000 0.503 16 G N 2.625 111.396 108.800 -0.048 0.000 2.184 16 G HA2 -0.211 3.749 3.960 0.000 0.000 0.264 16 G HA3 -0.211 3.749 3.960 0.000 0.000 0.264 16 G C -0.060 174.806 174.900 -0.056 0.000 0.975 16 G CA 0.261 45.330 45.100 -0.053 0.000 0.642 16 G HN 0.751 nan 8.290 nan 0.000 0.536 17 D N -0.507 119.861 120.400 -0.053 0.000 2.358 17 D HA 0.392 5.032 4.640 0.000 0.000 0.244 17 D C 0.883 177.140 176.300 -0.072 0.000 1.163 17 D CA -0.366 53.603 54.000 -0.051 0.000 0.945 17 D CB 0.460 41.238 40.800 -0.037 0.000 1.152 17 D HN 0.216 nan 8.370 nan 0.000 0.451 18 R N 1.070 121.530 120.500 -0.068 0.000 2.593 18 R HA 0.267 4.607 4.340 0.000 0.000 0.282 18 R C -0.961 175.288 176.300 -0.085 0.000 1.300 18 R CA -0.408 55.640 56.100 -0.085 0.000 1.221 18 R CB -0.185 30.071 30.300 -0.074 0.000 1.157 18 R HN 0.139 nan 8.270 nan 0.000 0.555 19 V N 2.794 122.644 119.914 -0.107 0.000 2.583 19 V HA 0.230 4.350 4.120 0.000 0.000 0.287 19 V C 0.555 176.568 176.094 -0.136 0.000 1.051 19 V CA -0.194 62.044 62.300 -0.104 0.000 1.010 19 V CB 1.530 33.285 31.823 -0.114 0.000 0.988 19 V HN 0.714 nan 8.190 nan 0.000 0.478 20 T N 4.603 119.091 114.554 -0.111 0.000 3.066 20 T HA 0.590 4.941 4.350 0.000 0.000 0.318 20 T C -0.900 173.741 174.700 -0.098 0.000 0.979 20 T CA -0.453 61.568 62.100 -0.133 0.000 1.025 20 T CB 0.391 69.195 68.868 -0.108 0.000 1.002 20 T HN 0.253 nan 8.240 nan 0.000 0.453 21 I N 4.183 124.669 120.570 -0.140 0.000 2.532 21 I HA 0.596 4.766 4.170 0.000 0.000 0.292 21 I C 1.067 177.191 176.117 0.011 0.000 1.014 21 I CA -0.006 61.272 61.300 -0.038 0.000 1.340 21 I CB 1.797 39.792 38.000 -0.008 0.000 1.422 21 I HN 0.827 nan 8.210 nan 0.000 0.528 22 T N 3.444 118.109 114.554 0.184 0.000 2.901 22 T HA 0.774 5.124 4.350 0.000 0.000 0.293 22 T C -1.104 173.823 174.700 0.378 0.000 1.084 22 T CA -0.488 61.775 62.100 0.270 0.000 1.008 22 T CB 1.532 70.483 68.868 0.138 0.000 1.170 22 T HN 0.674 nan 8.240 nan 0.000 0.509 23 c N 1.135 119.960 118.600 0.374 0.000 3.173 23 c HA 0.839 5.409 4.570 0.000 0.000 0.310 23 c C -1.086 173.140 174.090 0.226 0.000 1.306 23 c CA -0.802 55.672 56.329 0.242 0.000 1.426 23 c CB 2.016 44.579 42.510 0.089 0.000 1.800 23 c HN 1.124 nan 8.230 nan 0.000 0.470 24 R N 1.867 122.450 120.500 0.139 0.000 2.500 24 R HA 0.655 4.995 4.340 0.000 0.000 0.299 24 R C -0.385 175.967 176.300 0.086 0.000 1.038 24 R CA -0.059 56.121 56.100 0.132 0.000 0.903 24 R CB 1.319 31.671 30.300 0.086 0.000 1.177 24 R HN 0.935 nan 8.270 nan 0.000 0.455 25 A N 2.686 125.579 122.820 0.123 0.000 2.259 25 A HA 0.428 4.748 4.320 0.000 0.000 0.278 25 A C 0.328 177.924 177.584 0.021 0.000 1.107 25 A CA -0.340 51.722 52.037 0.040 0.000 0.828 25 A CB 1.093 20.134 19.000 0.069 0.000 1.111 25 A HN 0.741 nan 8.150 nan 0.000 0.498 26 S N -1.595 114.094 115.700 -0.018 0.000 2.587 26 S HA 0.135 4.605 4.470 0.000 0.000 0.252 26 S C 0.960 175.558 174.600 -0.004 0.000 1.282 26 S CA 0.621 58.812 58.200 -0.015 0.000 0.977 26 S CB -0.016 63.162 63.200 -0.036 0.000 1.015 26 S HN 0.597 nan 8.310 nan 0.000 0.557 27 Q N 0.441 120.240 119.800 -0.002 0.000 2.228 27 Q HA 0.339 4.679 4.340 0.000 0.000 0.211 27 Q C -0.510 175.513 176.000 0.039 0.000 0.890 27 Q CA -0.167 55.650 55.803 0.023 0.000 0.953 27 Q CB 0.233 28.989 28.738 0.030 0.000 1.053 27 Q HN 0.240 nan 8.270 nan 0.000 0.471 28 S N 0.343 116.030 115.700 -0.022 0.000 2.502 28 S HA 0.390 4.860 4.470 0.000 0.000 0.304 28 S C -0.021 174.493 174.600 -0.144 0.000 1.097 28 S CA -1.023 57.135 58.200 -0.070 0.000 1.045 28 S CB 0.528 63.491 63.200 -0.395 0.000 1.019 28 S HN 0.385 nan 8.310 nan 0.000 0.481 29 Y N 1.529 121.825 120.300 -0.006 0.000 1.346 29 Y HA -0.278 4.272 4.550 -0.000 0.000 0.092 29 Y C 0.782 176.710 175.900 0.047 0.000 0.635 29 Y CA 0.618 58.736 58.100 0.030 0.000 0.356 29 Y CB -1.682 36.760 38.460 -0.029 0.000 0.543 29 Y HN 1.721 nan 8.280 nan 0.000 0.786 30 A N -1.569 120.939 122.820 -0.519 0.000 1.726 30 A HA -0.206 4.114 4.320 0.000 0.000 0.224 30 A C -0.337 177.250 177.584 0.006 0.000 1.317 30 A CA 0.670 52.291 52.037 -0.693 0.000 0.685 30 A CB -2.277 16.246 19.000 -0.796 0.000 1.175 30 A HN 0.904 nan 8.150 nan 0.000 0.230 31 Y N 0.075 120.371 120.300 -0.005 0.000 2.537 31 Y HA 0.400 4.950 4.550 0.000 0.000 0.303 31 Y C 1.770 177.757 175.900 0.144 0.000 1.176 31 Y CA 0.246 58.444 58.100 0.162 0.000 1.273 31 Y CB 0.205 38.776 38.460 0.185 0.000 1.110 31 Y HN 1.010 nan 8.280 nan 0.000 0.518 32 A N 0.161 123.131 122.820 0.250 0.000 2.929 32 A HA 0.377 4.697 4.320 0.000 0.000 0.279 32 A C 0.079 177.627 177.584 -0.059 0.000 1.418 32 A CA -0.131 52.005 52.037 0.164 0.000 1.035 32 A CB -0.953 18.167 19.000 0.200 0.000 1.047 32 A HN 0.043 nan 8.150 nan 0.000 0.609 33 V N 0.955 120.751 119.914 -0.197 0.000 2.530 33 V HA 0.495 4.615 4.120 0.000 0.000 0.282 33 V C 0.707 176.659 176.094 -0.236 0.000 1.048 33 V CA 0.361 62.406 62.300 -0.425 0.000 0.997 33 V CB 0.839 32.146 31.823 -0.861 0.000 0.987 33 V HN 0.671 nan 8.190 nan 0.000 0.477 34 A N 4.987 127.604 122.820 -0.339 0.000 2.350 34 A HA 0.923 5.243 4.320 0.000 0.000 0.318 34 A C -1.668 175.579 177.584 -0.561 0.000 1.132 34 A CA -0.655 51.198 52.037 -0.306 0.000 0.811 34 A CB 1.221 20.010 19.000 -0.352 0.000 1.313 34 A HN 0.800 nan 8.150 nan 0.000 0.454 35 W N -0.508 120.547 121.300 -0.408 0.000 2.883 35 W HA 0.651 5.311 4.660 0.000 0.000 0.335 35 W C -1.388 174.894 176.519 -0.395 0.000 1.083 35 W CA 0.033 57.239 57.345 -0.232 0.000 1.233 35 W CB 1.520 30.950 29.460 -0.051 0.000 1.412 35 W HN 0.621 nan 8.180 nan 0.000 0.490 36 Y N 0.862 121.394 120.300 0.387 0.000 2.562 36 Y HA 0.476 5.027 4.550 0.000 0.000 0.343 36 Y C -0.102 175.943 175.900 0.243 0.000 1.025 36 Y CA -1.424 56.833 58.100 0.262 0.000 1.082 36 Y CB 2.076 40.675 38.460 0.230 0.000 1.264 36 Y HN 0.280 nan 8.280 nan 0.000 0.478 37 Q N 2.259 122.195 119.800 0.226 0.000 2.325 37 Q HA 0.299 4.639 4.340 0.000 0.000 0.270 37 Q C -1.547 174.396 176.000 -0.096 0.000 1.020 37 Q CA -0.748 54.994 55.803 -0.101 0.000 0.785 37 Q CB 1.659 30.331 28.738 -0.109 0.000 1.259 37 Q HN 0.779 nan 8.270 nan 0.000 0.452 38 Q N 4.064 123.756 119.800 -0.179 0.000 2.394 38 Q HA 0.270 4.610 4.340 0.000 0.000 0.259 38 Q C -0.971 174.905 176.000 -0.206 0.000 1.021 38 Q CA -0.649 55.101 55.803 -0.089 0.000 0.805 38 Q CB 1.014 29.814 28.738 0.104 0.000 1.226 38 Q HN 0.415 nan 8.270 nan 0.000 0.476 39 K N 3.409 123.711 120.400 -0.163 0.000 2.202 39 K HA 0.325 4.645 4.320 0.000 0.000 0.264 39 K C -2.429 174.119 176.600 -0.086 0.000 1.010 39 K CA -1.901 54.290 56.287 -0.160 0.000 0.940 39 K CB 0.317 32.772 32.500 -0.075 0.000 0.983 39 K HN 0.445 nan 8.250 nan 0.000 0.475 40 P HA -0.056 nan 4.420 nan 0.000 0.262 40 P C 0.116 177.429 177.300 0.021 0.000 1.182 40 P CA 0.674 63.786 63.100 0.019 0.000 0.761 40 P CB 0.181 31.953 31.700 0.121 0.000 0.795 41 G N 2.003 110.809 108.800 0.011 0.000 2.372 41 G HA2 -0.267 3.693 3.960 0.000 0.000 0.297 41 G HA3 -0.267 3.693 3.960 0.000 0.000 0.297 41 G C -0.195 174.700 174.900 -0.008 0.000 1.005 41 G CA 0.204 45.306 45.100 0.002 0.000 1.173 41 G HN 0.642 nan 8.290 nan 0.000 0.511 42 K N -1.140 119.246 120.400 -0.023 0.000 2.610 42 K HA 0.611 4.931 4.320 0.000 0.000 0.278 42 K C 0.171 176.744 176.600 -0.045 0.000 0.964 42 K CA -0.407 55.864 56.287 -0.028 0.000 0.859 42 K CB 1.486 33.975 32.500 -0.018 0.000 1.434 42 K HN 0.937 nan 8.250 nan 0.000 0.410 43 A N 2.652 125.445 122.820 -0.045 0.000 2.498 43 A HA 0.350 4.670 4.320 0.000 0.000 0.239 43 A C -2.326 175.225 177.584 -0.056 0.000 1.068 43 A CA -0.662 51.337 52.037 -0.063 0.000 0.766 43 A CB -0.557 18.412 19.000 -0.052 0.000 1.003 43 A HN 0.281 nan 8.150 nan 0.000 0.497 44 P HA 0.190 nan 4.420 nan 0.000 0.266 44 P C -0.567 176.750 177.300 0.027 0.000 1.195 44 P CA 0.124 63.203 63.100 -0.035 0.000 0.768 44 P CB 0.428 32.036 31.700 -0.153 0.000 0.838 45 K N 3.234 123.687 120.400 0.089 0.000 2.323 45 K HA 0.400 4.720 4.320 0.000 0.000 0.259 45 K C -0.792 175.906 176.600 0.163 0.000 0.947 45 K CA -0.981 55.356 56.287 0.084 0.000 0.819 45 K CB 0.746 33.268 32.500 0.038 0.000 1.109 45 K HN 0.251 nan 8.250 nan 0.000 0.429 46 L N 5.282 126.576 121.223 0.118 0.000 2.426 46 L HA 0.149 4.489 4.340 0.000 0.000 0.271 46 L C -0.126 176.755 176.870 0.018 0.000 1.169 46 L CA 0.512 55.373 54.840 0.035 0.000 0.836 46 L CB 0.556 42.528 42.059 -0.145 0.000 1.112 46 L HN 0.896 nan 8.230 nan 0.000 0.465 47 L N 4.037 125.264 121.223 0.006 0.000 2.738 47 L HA 0.395 4.735 4.340 0.000 0.000 0.175 47 L C 0.028 176.961 176.870 0.105 0.000 1.125 47 L CA -0.080 54.765 54.840 0.008 0.000 0.857 47 L CB 0.309 42.309 42.059 -0.098 0.000 1.300 47 L HN 0.450 nan 8.230 nan 0.000 0.499 48 I N -0.591 120.050 120.570 0.119 0.000 2.647 48 I HA 0.295 4.465 4.170 0.000 0.000 0.295 48 I C -1.357 174.881 176.117 0.201 0.000 1.078 48 I CA -0.776 60.604 61.300 0.133 0.000 1.048 48 I CB 2.569 40.636 38.000 0.111 0.000 1.239 48 I HN 0.034 nan 8.210 nan 0.000 0.421 49 Y N 1.366 121.761 120.300 0.159 0.000 2.638 49 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 49 Y C 0.324 176.321 175.900 0.161 0.000 1.084 49 Y CA -1.389 56.785 58.100 0.125 0.000 1.068 49 Y CB 0.488 39.025 38.460 0.130 0.000 1.294 49 Y HN 0.634 nan 8.280 nan 0.000 0.480 50 D N 0.355 120.966 120.400 0.353 0.000 3.027 50 D HA -0.311 4.329 4.640 0.000 0.000 0.224 50 D C 1.021 177.372 176.300 0.085 0.000 1.193 50 D CA 2.912 57.044 54.000 0.221 0.000 0.858 50 D CB -0.991 39.978 40.800 0.282 0.000 1.104 50 D HN 1.715 nan 8.370 nan 0.000 0.406 51 A N -3.113 119.761 122.820 0.091 0.000 3.617 51 A HA -0.279 4.041 4.320 0.000 0.000 0.233 51 A C 1.897 179.529 177.584 0.080 0.000 0.775 51 A CA 2.055 54.204 52.037 0.187 0.000 1.591 51 A CB -2.018 17.174 19.000 0.320 0.000 1.021 51 A HN 0.986 nan 8.150 nan 0.000 0.691 52 S N -1.937 113.677 115.700 -0.144 0.000 2.670 52 S HA 0.419 4.889 4.470 0.000 0.000 0.241 52 S C 0.774 175.268 174.600 -0.176 0.000 1.077 52 S CA 0.271 58.365 58.200 -0.177 0.000 0.899 52 S CB -0.250 62.813 63.200 -0.229 0.000 0.835 52 S HN 0.694 nan 8.310 nan 0.000 0.481 53 Y N 1.377 121.539 120.300 -0.230 0.000 2.385 53 Y HA 0.452 5.002 4.550 -0.000 0.000 0.346 53 Y C 0.188 175.766 175.900 -0.538 0.000 1.270 53 Y CA -0.591 57.228 58.100 -0.467 0.000 1.472 53 Y CB 0.406 38.392 38.460 -0.790 0.000 1.354 53 Y HN 0.113 nan 8.280 nan 0.000 0.611 54 L N 2.476 123.583 121.223 -0.193 0.000 2.457 54 L HA 0.238 4.578 4.340 0.000 0.000 0.266 54 L C -0.988 175.977 176.870 0.159 0.000 0.979 54 L CA -0.769 54.075 54.840 0.006 0.000 0.857 54 L CB 0.751 42.837 42.059 0.045 0.000 1.213 54 L HN 0.598 nan 8.230 nan 0.000 0.418 55 Y N 2.478 122.899 120.300 0.202 0.000 2.757 55 Y HA -0.084 4.466 4.550 0.000 0.000 0.344 55 Y C 0.965 176.951 175.900 0.143 0.000 1.263 55 Y CA 0.491 58.752 58.100 0.269 0.000 1.493 55 Y CB 0.744 39.334 38.460 0.217 0.000 1.342 55 Y HN 0.528 nan 8.280 nan 0.000 0.627 56 S N 2.953 118.341 115.700 -0.520 0.000 2.552 56 S HA 0.293 4.763 4.470 0.000 0.000 0.289 56 S C 0.980 175.544 174.600 -0.060 0.000 1.304 56 S CA 0.637 58.674 58.200 -0.271 0.000 1.063 56 S CB 0.105 63.082 63.200 -0.372 0.000 0.848 56 S HN 1.270 nan 8.310 nan 0.000 0.499 57 G N 1.553 110.350 108.800 -0.004 0.000 2.184 57 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 57 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 57 G C 0.141 175.088 174.900 0.079 0.000 0.975 57 G CA 0.112 45.237 45.100 0.043 0.000 0.642 57 G HN 0.704 nan 8.290 nan 0.000 0.536 58 V N 2.168 122.137 119.914 0.092 0.000 2.583 58 V HA 0.423 4.543 4.120 0.000 0.000 0.287 58 V C -0.976 175.206 176.094 0.147 0.000 1.051 58 V CA -1.154 61.208 62.300 0.102 0.000 1.010 58 V CB 1.168 33.043 31.823 0.087 0.000 0.988 58 V HN 0.202 nan 8.190 nan 0.000 0.478 59 P HA 0.142 nan 4.420 nan 0.000 0.269 59 P C 0.738 178.184 177.300 0.242 0.000 1.215 59 P CA -0.209 63.035 63.100 0.240 0.000 0.780 59 P CB 0.445 32.332 31.700 0.312 0.000 0.898 60 S N 1.536 117.308 115.700 0.120 0.000 2.500 60 S HA -0.178 4.292 4.470 0.000 0.000 0.239 60 S C 1.232 175.843 174.600 0.019 0.000 0.989 60 S CA 0.605 58.846 58.200 0.069 0.000 0.951 60 S CB -0.743 62.474 63.200 0.029 0.000 0.759 60 S HN 0.562 nan 8.310 nan 0.000 0.523 61 R N 0.243 120.715 120.500 -0.045 0.000 2.323 61 R HA 0.272 4.612 4.340 0.000 0.000 0.198 61 R C -0.702 175.321 176.300 -0.461 0.000 0.988 61 R CA 0.138 56.078 56.100 -0.267 0.000 1.041 61 R CB -0.525 29.552 30.300 -0.373 0.000 0.926 61 R HN 0.354 nan 8.270 nan 0.000 0.476 62 F N 1.032 120.946 119.950 -0.059 0.000 2.482 62 F HA 0.462 4.989 4.527 -0.000 0.000 0.331 62 F C 0.282 176.020 175.800 -0.102 0.000 1.115 62 F CA -0.732 57.207 58.000 -0.101 0.000 0.955 62 F CB 2.018 40.974 39.000 -0.073 0.000 1.136 62 F HN 0.020 nan 8.300 nan 0.000 0.452 63 S N 0.794 116.499 115.700 0.009 0.000 2.671 63 S HA 0.992 5.462 4.470 0.000 0.000 0.277 63 S C -0.764 173.762 174.600 -0.124 0.000 1.165 63 S CA -0.953 57.221 58.200 -0.044 0.000 0.822 63 S CB 1.899 65.066 63.200 -0.055 0.000 1.150 63 S HN 1.036 nan 8.310 nan 0.000 0.479 64 G N -0.182 108.561 108.800 -0.096 0.000 2.759 64 G HA2 0.564 4.524 3.960 0.000 0.000 0.297 64 G HA3 0.564 4.524 3.960 0.000 0.000 0.297 64 G C -1.536 173.352 174.900 -0.021 0.000 1.434 64 G CA -0.568 44.474 45.100 -0.098 0.000 0.980 64 G HN 0.697 nan 8.290 nan 0.000 0.531 65 S N -0.532 115.169 115.700 0.002 0.000 2.437 65 S HA 0.674 5.144 4.470 0.000 0.000 0.305 65 S C 0.431 174.992 174.600 -0.065 0.000 1.109 65 S CA -0.234 57.945 58.200 -0.035 0.000 1.099 65 S CB 1.617 64.772 63.200 -0.074 0.000 1.004 65 S HN 1.132 nan 8.310 nan 0.000 0.475 66 G N 2.013 110.724 108.800 -0.148 0.000 3.102 66 G HA2 0.438 4.398 3.960 0.000 0.000 0.345 66 G HA3 0.438 4.398 3.960 0.000 0.000 0.345 66 G C -0.332 174.247 174.900 -0.535 0.000 1.200 66 G CA -0.654 44.189 45.100 -0.428 0.000 1.163 66 G HN 0.614 nan 8.290 nan 0.000 0.465 67 S N 1.085 116.396 115.700 -0.648 0.000 2.130 67 S HA 0.695 5.165 4.470 0.000 0.000 0.165 67 S C 0.977 175.362 174.600 -0.357 0.000 1.677 67 S CA -0.147 57.836 58.200 -0.362 0.000 1.227 67 S CB 1.020 64.079 63.200 -0.235 0.000 1.115 67 S HN 1.806 nan 8.310 nan 0.000 0.452 68 G N 2.875 111.491 108.800 -0.306 0.000 2.588 68 G HA2 -0.351 3.609 3.960 0.000 0.000 0.273 68 G HA3 -0.351 3.609 3.960 0.000 0.000 0.273 68 G C 0.793 175.514 174.900 -0.299 0.000 1.211 68 G CA 0.685 45.664 45.100 -0.202 0.000 0.958 68 G HN 1.529 nan 8.290 nan 0.000 0.543 69 T N -1.878 112.549 114.554 -0.211 0.000 3.054 69 T HA 0.462 4.812 4.350 0.000 0.000 0.255 69 T C 0.054 174.673 174.700 -0.136 0.000 1.035 69 T CA 1.078 63.133 62.100 -0.075 0.000 0.941 69 T CB 0.533 69.430 68.868 0.049 0.000 1.026 69 T HN 0.342 nan 8.240 nan 0.000 0.533 70 D N 1.615 121.788 120.400 -0.378 0.000 2.443 70 D HA 0.492 5.132 4.640 0.000 0.000 0.221 70 D C -1.033 175.043 176.300 -0.373 0.000 1.097 70 D CA -0.466 53.408 54.000 -0.210 0.000 0.865 70 D CB 0.254 40.978 40.800 -0.127 0.000 1.034 70 D HN 0.266 nan 8.370 nan 0.000 0.511 71 F N 0.703 120.688 119.950 0.057 0.000 2.432 71 F HA 0.539 5.066 4.527 -0.000 0.000 0.329 71 F C 0.804 176.736 175.800 0.221 0.000 1.076 71 F CA -0.661 57.426 58.000 0.145 0.000 1.018 71 F CB 1.753 40.887 39.000 0.222 0.000 1.201 71 F HN -0.072 nan 8.300 nan 0.000 0.489 72 T N 3.396 118.118 114.554 0.279 0.000 3.186 72 T HA 0.239 4.589 4.350 0.000 0.000 0.320 72 T C -0.900 173.597 174.700 -0.338 0.000 0.955 72 T CA -0.567 61.535 62.100 0.002 0.000 1.030 72 T CB 0.965 69.808 68.868 -0.041 0.000 1.013 72 T HN 0.446 nan 8.240 nan 0.000 0.454 73 L N 3.587 124.240 121.223 -0.950 0.000 2.416 73 L HA 0.473 4.813 4.340 0.000 0.000 0.272 73 L C -0.569 175.983 176.870 -0.529 0.000 1.161 73 L CA 0.736 54.922 54.840 -1.089 0.000 0.845 73 L CB 0.590 41.632 42.059 -1.696 0.000 1.119 73 L HN 0.788 nan 8.230 nan 0.000 0.464 74 T N 6.457 120.796 114.554 -0.358 0.000 3.050 74 T HA 0.423 4.773 4.350 0.000 0.000 0.310 74 T C -0.056 174.485 174.700 -0.265 0.000 0.978 74 T CA -0.290 61.654 62.100 -0.259 0.000 1.013 74 T CB 0.899 69.651 68.868 -0.193 0.000 1.000 74 T HN 0.410 nan 8.240 nan 0.000 0.447 75 I N 3.390 123.772 120.570 -0.314 0.000 2.282 75 I HA 0.151 4.321 4.170 0.000 0.000 0.290 75 I C 1.886 177.817 176.117 -0.310 0.000 1.090 75 I CA -0.462 60.574 61.300 -0.440 0.000 1.231 75 I CB 0.932 38.642 38.000 -0.483 0.000 1.434 75 I HN 0.760 nan 8.210 nan 0.000 0.487 76 S N 3.359 118.894 115.700 -0.276 0.000 2.365 76 S HA -0.181 4.289 4.470 0.000 0.000 0.221 76 S C 1.208 175.710 174.600 -0.164 0.000 1.037 76 S CA 1.124 59.214 58.200 -0.184 0.000 1.060 76 S CB -0.126 62.985 63.200 -0.149 0.000 0.974 76 S HN 0.540 nan 8.310 nan 0.000 0.427 77 S N 1.469 117.060 115.700 -0.181 0.000 2.426 77 S HA 0.526 4.996 4.470 0.000 0.000 0.236 77 S C -0.535 173.974 174.600 -0.152 0.000 1.368 77 S CA -0.870 57.248 58.200 -0.136 0.000 1.154 77 S CB -0.139 63.000 63.200 -0.102 0.000 1.037 77 S HN 0.560 nan 8.310 nan 0.000 0.481 78 L N 4.477 125.616 121.223 -0.140 0.000 2.573 78 L HA 0.207 4.547 4.340 0.000 0.000 0.290 78 L C -0.075 176.758 176.870 -0.061 0.000 1.247 78 L CA 1.354 56.127 54.840 -0.112 0.000 0.876 78 L CB 0.415 42.432 42.059 -0.071 0.000 1.123 78 L HN 0.517 nan 8.230 nan 0.000 0.505 79 Q N 5.760 125.546 119.800 -0.023 0.000 2.399 79 Q HA 0.440 4.781 4.340 0.000 0.000 0.276 79 Q C -1.948 174.076 176.000 0.040 0.000 1.098 79 Q CA -1.804 54.003 55.803 0.006 0.000 0.827 79 Q CB 1.356 30.107 28.738 0.020 0.000 1.386 79 Q HN 0.446 nan 8.270 nan 0.000 0.443 80 P HA -0.140 nan 4.420 nan 0.000 0.228 80 P C 0.560 177.902 177.300 0.070 0.000 1.151 80 P CA 1.211 64.325 63.100 0.023 0.000 0.770 80 P CB 0.442 32.136 31.700 -0.009 0.000 0.786 81 E N -0.675 119.583 120.200 0.097 0.000 2.481 81 E HA 0.005 4.355 4.350 0.000 0.000 0.198 81 E C 0.160 176.871 176.600 0.185 0.000 1.027 81 E CA 0.132 56.611 56.400 0.131 0.000 0.900 81 E CB -0.379 29.385 29.700 0.106 0.000 0.993 81 E HN 0.073 nan 8.360 nan 0.000 0.482 82 D N 0.832 121.360 120.400 0.214 0.000 2.340 82 D HA 0.038 4.678 4.640 0.000 0.000 0.220 82 D C 0.034 176.523 176.300 0.316 0.000 1.039 82 D CA -0.117 54.063 54.000 0.301 0.000 0.866 82 D CB -0.409 40.555 40.800 0.274 0.000 0.913 82 D HN 0.171 nan 8.370 nan 0.000 0.523 83 F N 1.853 121.884 119.950 0.136 0.000 2.569 83 F HA 0.259 4.786 4.527 0.000 0.000 0.395 83 F C 0.226 176.057 175.800 0.052 0.000 1.028 83 F CA -0.325 57.737 58.000 0.103 0.000 1.158 83 F CB -0.052 38.976 39.000 0.046 0.000 1.023 83 F HN -0.006 nan 8.300 nan 0.000 0.547 84 A N 3.757 126.095 122.820 -0.804 0.000 2.410 84 A HA 0.549 4.869 4.320 0.000 0.000 0.300 84 A C -0.911 176.281 177.584 -0.652 0.000 1.077 84 A CA -0.688 50.806 52.037 -0.905 0.000 0.610 84 A CB 0.519 19.079 19.000 -0.734 0.000 1.371 84 A HN 0.536 nan 8.150 nan 0.000 0.510 85 T N 1.638 115.847 114.554 -0.575 0.000 2.801 85 T HA 0.547 4.897 4.350 0.000 0.000 0.306 85 T C -1.224 173.100 174.700 -0.628 0.000 1.020 85 T CA 0.342 62.153 62.100 -0.483 0.000 0.948 85 T CB -0.332 68.304 68.868 -0.388 0.000 0.962 85 T HN 0.334 nan 8.240 nan 0.000 0.465 86 Y N 2.599 122.745 120.300 -0.256 0.000 2.365 86 Y HA 0.394 4.944 4.550 0.000 0.000 0.340 86 Y C -0.034 175.787 175.900 -0.132 0.000 1.016 86 Y CA -0.838 57.231 58.100 -0.053 0.000 1.196 86 Y CB 0.371 38.902 38.460 0.119 0.000 1.167 86 Y HN 0.561 nan 8.280 nan 0.000 0.509 87 Y N 2.229 122.753 120.300 0.373 0.000 2.377 87 Y HA 0.491 5.041 4.550 0.000 0.000 0.339 87 Y C 0.448 176.520 175.900 0.287 0.000 1.011 87 Y CA -1.392 56.896 58.100 0.313 0.000 1.093 87 Y CB 1.050 39.659 38.460 0.249 0.000 1.201 87 Y HN 0.741 nan 8.280 nan 0.000 0.455 88 c N 2.054 120.697 118.600 0.072 0.000 2.325 88 c HA 0.800 5.370 4.570 0.000 0.000 0.370 88 c C -0.541 173.385 174.090 -0.272 0.000 1.217 88 c CA -0.490 55.475 56.329 -0.608 0.000 2.254 88 c CB 1.436 43.134 42.510 -1.352 0.000 2.282 88 c HN 0.917 nan 8.230 nan 0.000 0.564 89 Q N 1.428 120.936 119.800 -0.487 0.000 2.418 89 Q HA 0.244 4.584 4.340 0.000 0.000 0.240 89 Q C -1.626 174.096 176.000 -0.463 0.000 0.859 89 Q CA -0.002 55.528 55.803 -0.454 0.000 0.916 89 Q CB 1.596 30.073 28.738 -0.435 0.000 1.448 89 Q HN 0.940 nan 8.270 nan 0.000 0.439 90 Q N 2.750 122.297 119.800 -0.421 0.000 2.337 90 Q HA 0.582 4.922 4.340 0.000 0.000 0.255 90 Q C -1.073 174.782 176.000 -0.243 0.000 0.997 90 Q CA 0.499 56.093 55.803 -0.348 0.000 0.925 90 Q CB 1.289 29.831 28.738 -0.327 0.000 1.212 90 Q HN 0.582 nan 8.270 nan 0.000 0.436 91 A N 4.329 127.049 122.820 -0.166 0.000 2.610 91 A HA 0.170 4.490 4.320 0.000 0.000 0.291 91 A C 0.392 177.951 177.584 -0.043 0.000 1.116 91 A CA -0.370 51.588 52.037 -0.131 0.000 0.963 91 A CB -0.384 18.528 19.000 -0.146 0.000 1.220 91 A HN 0.876 nan 8.150 nan 0.000 0.530 92 Y N 0.718 120.947 120.300 -0.120 0.000 2.153 92 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 92 Y C 2.390 178.253 175.900 -0.060 0.000 1.127 92 Y CA 2.707 60.762 58.100 -0.075 0.000 1.131 92 Y CB 0.336 38.736 38.460 -0.101 0.000 0.995 92 Y HN 0.361 nan 8.280 nan 0.000 0.505 93 S N -1.124 114.669 115.700 0.155 0.000 2.475 93 S HA 0.138 4.608 4.470 0.000 0.000 0.224 93 S C 0.195 174.800 174.600 0.007 0.000 1.042 93 S CA 0.362 58.615 58.200 0.088 0.000 0.935 93 S CB 0.036 63.292 63.200 0.092 0.000 0.801 93 S HN 0.412 nan 8.310 nan 0.000 0.509 94 S N -0.002 115.685 115.700 -0.022 0.000 2.588 94 S HA 0.469 4.939 4.470 0.000 0.000 0.269 94 S C -3.154 171.396 174.600 -0.084 0.000 1.157 94 S CA -1.088 57.086 58.200 -0.044 0.000 0.824 94 S CB 1.292 64.475 63.200 -0.029 0.000 1.126 94 S HN -0.087 nan 8.310 nan 0.000 0.464 95 P HA 0.232 nan 4.420 nan 0.000 0.255 95 P C -0.321 176.921 177.300 -0.097 0.000 1.248 95 P CA 0.371 63.397 63.100 -0.123 0.000 0.807 95 P CB -0.455 31.218 31.700 -0.045 0.000 1.150 96 D N -0.503 119.867 120.400 -0.049 0.000 2.413 96 D HA -0.008 4.632 4.640 0.000 0.000 0.262 96 D C -0.217 176.075 176.300 -0.013 0.000 1.254 96 D CA 0.899 54.897 54.000 -0.004 0.000 0.942 96 D CB -0.808 39.986 40.800 -0.008 0.000 0.937 96 D HN 0.066 nan 8.370 nan 0.000 0.508 97 T N 0.447 114.941 114.554 -0.100 0.000 2.906 97 T HA 0.468 4.818 4.350 0.000 0.000 0.302 97 T C -0.830 173.687 174.700 -0.305 0.000 1.002 97 T CA -0.512 61.487 62.100 -0.169 0.000 0.988 97 T CB 0.686 69.398 68.868 -0.259 0.000 0.972 97 T HN -0.079 nan 8.240 nan 0.000 0.447 98 F N 1.287 121.196 119.950 -0.069 0.000 2.630 98 F HA 0.480 5.007 4.527 0.000 0.000 0.325 98 F C 0.902 176.693 175.800 -0.016 0.000 1.184 98 F CA -0.886 57.078 58.000 -0.061 0.000 1.011 98 F CB 1.551 40.484 39.000 -0.112 0.000 1.268 98 F HN 0.726 nan 8.300 nan 0.000 0.480 99 G N 2.762 111.664 108.800 0.170 0.000 2.583 99 G HA2 -0.006 3.954 3.960 0.000 0.000 0.230 99 G HA3 -0.006 3.954 3.960 0.000 0.000 0.230 99 G C 0.639 175.701 174.900 0.270 0.000 1.249 99 G CA -0.275 44.922 45.100 0.162 0.000 0.857 99 G HN 0.845 nan 8.290 nan 0.000 0.569 100 Q N 1.114 121.027 119.800 0.190 0.000 2.124 100 Q HA 0.168 4.508 4.340 0.000 0.000 0.202 100 Q C 1.349 177.498 176.000 0.249 0.000 0.977 100 Q CA 0.846 56.762 55.803 0.187 0.000 0.850 100 Q CB -0.220 28.588 28.738 0.117 0.000 0.901 100 Q HN 1.253 nan 8.270 nan 0.000 0.429 101 G N -0.484 108.413 108.800 0.162 0.000 2.440 101 G HA2 -0.034 3.926 3.960 0.000 0.000 0.684 101 G HA3 -0.034 3.926 3.960 0.000 0.000 0.684 101 G C -0.999 173.866 174.900 -0.058 0.000 1.309 101 G CA -0.566 44.472 45.100 -0.104 0.000 0.931 101 G HN -0.012 nan 8.290 nan 0.000 0.612 102 T N 1.250 115.730 114.554 -0.124 0.000 3.187 102 T HA 0.397 4.747 4.350 0.000 0.000 0.328 102 T C -0.160 174.552 174.700 0.021 0.000 0.951 102 T CA -0.737 61.375 62.100 0.020 0.000 1.049 102 T CB 1.072 70.013 68.868 0.121 0.000 1.015 102 T HN 0.634 nan 8.240 nan 0.000 0.461 103 K N 2.628 123.042 120.400 0.024 0.000 2.336 103 K HA 0.367 4.687 4.320 0.000 0.000 0.290 103 K C 0.040 176.729 176.600 0.148 0.000 1.067 103 K CA -0.350 55.970 56.287 0.054 0.000 0.962 103 K CB 0.431 32.991 32.500 0.100 0.000 1.008 103 K HN 0.306 nan 8.250 nan 0.000 0.467 104 V N 4.475 124.504 119.914 0.192 0.000 2.649 104 V HA 0.111 4.231 4.120 0.000 0.000 0.292 104 V C 0.357 176.665 176.094 0.357 0.000 1.055 104 V CA -0.197 62.255 62.300 0.253 0.000 1.023 104 V CB 1.035 33.055 31.823 0.328 0.000 0.992 104 V HN 0.772 nan 8.190 nan 0.000 0.480 105 E N 4.337 124.731 120.200 0.324 0.000 2.429 105 E HA 0.513 4.863 4.350 0.000 0.000 0.276 105 E C -1.540 175.186 176.600 0.211 0.000 0.953 105 E CA -0.954 55.661 56.400 0.359 0.000 0.787 105 E CB 2.330 32.231 29.700 0.335 0.000 1.307 105 E HN 0.261 nan 8.360 nan 0.000 0.458 106 I N 0.821 121.471 120.570 0.133 0.000 2.472 106 I HA 0.313 4.483 4.170 0.000 0.000 0.290 106 I C 0.529 176.645 176.117 -0.001 0.000 1.016 106 I CA -0.467 60.851 61.300 0.030 0.000 1.348 106 I CB 0.373 38.341 38.000 -0.053 0.000 1.417 106 I HN 0.421 nan 8.210 nan 0.000 0.521 107 K N 5.340 125.719 120.400 -0.034 0.000 2.164 107 K HA 0.691 5.011 4.320 0.000 0.000 0.258 107 K C -0.616 175.833 176.600 -0.251 0.000 0.951 107 K CA -0.581 55.661 56.287 -0.074 0.000 0.844 107 K CB 2.010 34.547 32.500 0.062 0.000 1.099 107 K HN 0.771 nan 8.250 nan 0.000 0.435 108 R N -0.791 119.434 120.500 -0.457 0.000 2.747 108 R HA 0.248 4.588 4.340 0.000 0.000 0.272 108 R C -1.214 174.950 176.300 -0.227 0.000 1.032 108 R CA -0.961 54.918 56.100 -0.369 0.000 0.896 108 R CB -0.017 30.002 30.300 -0.468 0.000 1.253 108 R HN 0.528 nan 8.270 nan 0.000 0.461 109 T N -0.494 113.986 114.554 -0.123 0.000 2.902 109 T HA 0.267 4.617 4.350 0.000 0.000 0.301 109 T C 0.619 175.341 174.700 0.036 0.000 1.012 109 T CA -0.743 61.342 62.100 -0.025 0.000 1.151 109 T CB 0.453 69.310 68.868 -0.018 0.000 0.946 109 T HN 0.434 nan 8.240 nan 0.000 0.542 110 V N 2.767 122.747 119.914 0.111 0.000 2.539 110 V HA 0.355 4.475 4.120 0.000 0.000 0.300 110 V C 0.986 177.199 176.094 0.197 0.000 1.019 110 V CA -0.084 62.339 62.300 0.205 0.000 1.160 110 V CB -1.475 30.436 31.823 0.147 0.000 0.901 110 V HN 1.220 nan 8.190 nan 0.000 0.481 111 A N 4.584 127.581 122.820 0.296 0.000 2.325 111 A HA 0.882 5.202 4.320 0.000 0.000 0.333 111 A C 0.200 177.971 177.584 0.312 0.000 1.155 111 A CA -0.215 51.971 52.037 0.248 0.000 0.814 111 A CB 1.325 20.458 19.000 0.222 0.000 1.206 111 A HN 1.417 nan 8.150 nan 0.000 0.482 112 A N 3.116 126.055 122.820 0.199 0.000 2.292 112 A HA 0.768 5.088 4.320 0.000 0.000 0.319 112 A C -2.605 175.016 177.584 0.061 0.000 1.206 112 A CA -1.750 50.378 52.037 0.151 0.000 0.835 112 A CB 0.245 19.304 19.000 0.098 0.000 1.164 112 A HN 0.610 nan 8.150 nan 0.000 0.505 113 P HA 0.192 nan 4.420 nan 0.000 0.276 113 P C -0.334 176.880 177.300 -0.143 0.000 1.235 113 P CA 0.011 63.050 63.100 -0.102 0.000 0.772 113 P CB 1.013 32.450 31.700 -0.438 0.000 0.871 114 S N 1.946 117.561 115.700 -0.141 0.000 2.513 114 S HA 0.400 4.870 4.470 0.000 0.000 0.276 114 S C 0.294 174.484 174.600 -0.684 0.000 1.254 114 S CA -0.765 57.222 58.200 -0.355 0.000 1.053 114 S CB 0.591 63.630 63.200 -0.269 0.000 0.958 114 S HN 0.252 nan 8.310 nan 0.000 0.491 115 V N 3.357 122.837 119.914 -0.722 0.000 2.472 115 V HA 0.609 4.729 4.120 0.000 0.000 0.290 115 V C -0.862 174.737 176.094 -0.824 0.000 1.037 115 V CA -0.633 61.292 62.300 -0.624 0.000 0.908 115 V CB 0.310 31.928 31.823 -0.340 0.000 0.985 115 V HN 0.816 nan 8.190 nan 0.000 0.454 116 F N 4.084 123.987 119.950 -0.078 0.000 2.578 116 F HA 0.694 5.221 4.527 0.000 0.000 0.311 116 F C -0.302 175.356 175.800 -0.237 0.000 1.094 116 F CA -0.755 57.131 58.000 -0.189 0.000 0.923 116 F CB 1.867 40.739 39.000 -0.214 0.000 1.230 116 F HN 0.352 nan 8.300 nan 0.000 0.450 117 I N 2.178 122.655 120.570 -0.155 0.000 2.646 117 I HA 0.646 4.816 4.170 0.000 0.000 0.299 117 I C -1.804 174.096 176.117 -0.361 0.000 1.036 117 I CA -0.740 60.515 61.300 -0.076 0.000 1.074 117 I CB 1.616 39.727 38.000 0.186 0.000 1.258 117 I HN 0.454 nan 8.210 nan 0.000 0.430 118 F N 7.618 127.654 119.950 0.143 0.000 2.500 118 F HA 0.499 5.026 4.527 0.000 0.000 0.349 118 F C -2.197 173.545 175.800 -0.096 0.000 1.127 118 F CA -2.055 55.943 58.000 -0.004 0.000 0.998 118 F CB 1.238 40.257 39.000 0.031 0.000 1.237 118 F HN 0.239 nan 8.300 nan 0.000 0.439 119 P HA 0.178 nan 4.420 nan 0.000 0.272 119 P C -2.639 174.561 177.300 -0.167 0.000 1.240 119 P CA -1.397 61.437 63.100 -0.444 0.000 0.791 119 P CB 0.172 31.308 31.700 -0.941 0.000 0.978 120 P HA 0.014 nan 4.420 nan 0.000 0.271 120 P C 0.174 177.386 177.300 -0.147 0.000 1.218 120 P CA 0.121 63.091 63.100 -0.216 0.000 0.780 120 P CB 0.215 31.670 31.700 -0.408 0.000 0.901 121 S N 1.093 116.727 115.700 -0.110 0.000 2.584 121 S HA 0.034 4.504 4.470 0.000 0.000 0.270 121 S C 0.924 175.485 174.600 -0.065 0.000 1.346 121 S CA -0.222 57.932 58.200 -0.075 0.000 1.018 121 S CB 0.236 63.395 63.200 -0.069 0.000 0.899 121 S HN 0.362 nan 8.310 nan 0.000 0.542 122 D N 1.418 121.795 120.400 -0.039 0.000 2.104 122 D HA -0.162 4.478 4.640 0.000 0.000 0.194 122 D C 2.151 178.436 176.300 -0.025 0.000 0.994 122 D CA 1.959 55.947 54.000 -0.021 0.000 0.830 122 D CB -0.352 40.443 40.800 -0.010 0.000 0.959 122 D HN 0.949 nan 8.370 nan 0.000 0.452 123 E N 0.758 120.941 120.200 -0.030 0.000 2.150 123 E HA -0.222 4.128 4.350 0.000 0.000 0.193 123 E C 1.986 178.565 176.600 -0.035 0.000 0.985 123 E CA 0.755 57.138 56.400 -0.027 0.000 0.814 123 E CB -0.417 29.267 29.700 -0.027 0.000 0.752 123 E HN 0.311 nan 8.360 nan 0.000 0.466 124 Q N 0.247 120.016 119.800 -0.052 0.000 2.170 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 124 Q C 1.954 177.918 176.000 -0.060 0.000 0.976 124 Q CA 0.898 56.663 55.803 -0.063 0.000 0.858 124 Q CB 0.116 28.800 28.738 -0.090 0.000 0.907 124 Q HN 0.261 nan 8.270 nan 0.000 0.433 125 L N 0.845 122.034 121.223 -0.055 0.000 2.156 125 L HA -0.082 4.258 4.340 0.000 0.000 0.208 125 L C 2.159 179.026 176.870 -0.006 0.000 1.095 125 L CA 1.577 56.400 54.840 -0.028 0.000 0.770 125 L CB -0.772 41.285 42.059 -0.003 0.000 0.914 125 L HN 0.131 nan 8.230 nan 0.000 0.439 126 K N -0.390 120.005 120.400 -0.009 0.000 2.211 126 K HA -0.151 4.169 4.320 0.000 0.000 0.204 126 K C 1.990 178.586 176.600 -0.005 0.000 1.047 126 K CA 1.504 57.789 56.287 -0.003 0.000 0.935 126 K CB 0.139 32.635 32.500 -0.007 0.000 0.728 126 K HN 0.457 nan 8.250 nan 0.000 0.452 127 S N -2.031 113.661 115.700 -0.013 0.000 2.511 127 S HA 0.163 4.633 4.470 0.000 0.000 0.214 127 S C 1.035 175.628 174.600 -0.011 0.000 0.997 127 S CA 0.316 58.508 58.200 -0.013 0.000 0.908 127 S CB 0.922 64.111 63.200 -0.019 0.000 0.803 127 S HN 0.377 nan 8.310 nan 0.000 0.504 128 G N 1.250 110.044 108.800 -0.011 0.000 2.141 128 G HA2 -0.148 3.812 3.960 0.000 0.000 0.195 128 G HA3 -0.148 3.812 3.960 0.000 0.000 0.195 128 G C 0.074 174.967 174.900 -0.011 0.000 1.012 128 G CA 0.188 45.287 45.100 -0.002 0.000 0.696 128 G HN 1.235 nan 8.290 nan 0.000 0.508 129 T N -2.909 111.624 114.554 -0.034 0.000 2.910 129 T HA 0.957 5.307 4.350 0.000 0.000 0.287 129 T C -0.248 174.390 174.700 -0.103 0.000 1.050 129 T CA -0.030 62.039 62.100 -0.052 0.000 1.011 129 T CB 2.536 71.373 68.868 -0.053 0.000 1.195 129 T HN 1.920 nan 8.240 nan 0.000 0.540 130 A N 1.204 123.934 122.820 -0.151 0.000 2.547 130 A HA 0.647 4.967 4.320 0.000 0.000 0.279 130 A C -0.436 176.974 177.584 -0.290 0.000 1.088 130 A CA -0.743 51.112 52.037 -0.303 0.000 0.796 130 A CB 0.952 19.672 19.000 -0.466 0.000 1.308 130 A HN 0.746 nan 8.150 nan 0.000 0.415 131 S N 0.794 116.344 115.700 -0.249 0.000 2.451 131 S HA 0.638 5.108 4.470 0.000 0.000 0.301 131 S C -0.252 174.240 174.600 -0.180 0.000 1.116 131 S CA -0.524 57.560 58.200 -0.194 0.000 1.093 131 S CB 1.565 64.692 63.200 -0.122 0.000 1.017 131 S HN 0.721 nan 8.310 nan 0.000 0.482 132 V N 3.765 123.579 119.914 -0.167 0.000 2.350 132 V HA 0.389 4.509 4.120 0.000 0.000 0.285 132 V C -0.316 175.910 176.094 0.220 0.000 1.014 132 V CA -0.715 61.585 62.300 -0.001 0.000 0.831 132 V CB 1.342 33.135 31.823 -0.051 0.000 1.000 132 V HN 0.668 nan 8.190 nan 0.000 0.433 133 V N 4.102 124.232 119.914 0.361 0.000 2.439 133 V HA 0.393 4.513 4.120 0.000 0.000 0.282 133 V C 0.216 176.678 176.094 0.614 0.000 1.039 133 V CA -0.322 62.249 62.300 0.452 0.000 0.913 133 V CB 1.645 33.639 31.823 0.285 0.000 0.983 133 V HN 1.010 nan 8.190 nan 0.000 0.460 134 c N 6.243 125.161 118.600 0.530 0.000 2.399 134 c HA 0.785 5.355 4.570 0.000 0.000 0.348 134 c C -0.564 173.700 174.090 0.290 0.000 1.183 134 c CA -0.547 55.963 56.329 0.303 0.000 2.023 134 c CB 0.940 43.457 42.510 0.011 0.000 2.361 134 c HN 0.906 nan 8.230 nan 0.000 0.521 135 L N 5.092 126.456 121.223 0.234 0.000 2.611 135 L HA 0.451 4.791 4.340 0.000 0.000 0.263 135 L C -1.694 175.267 176.870 0.153 0.000 0.969 135 L CA -0.416 54.592 54.840 0.280 0.000 0.894 135 L CB 1.351 43.709 42.059 0.499 0.000 1.229 135 L HN 0.590 nan 8.230 nan 0.000 0.416 136 L N 4.359 125.639 121.223 0.095 0.000 2.302 136 L HA 0.349 4.689 4.340 0.000 0.000 0.285 136 L C 0.201 177.223 176.870 0.253 0.000 1.090 136 L CA 0.119 54.961 54.840 0.003 0.000 0.866 136 L CB 0.443 42.358 42.059 -0.240 0.000 1.244 136 L HN 0.485 nan 8.230 nan 0.000 0.435 137 N N 2.841 121.677 118.700 0.227 0.000 2.444 137 N HA 0.248 4.988 4.740 0.000 0.000 0.271 137 N C -0.444 175.229 175.510 0.270 0.000 1.069 137 N CA -0.186 53.043 53.050 0.299 0.000 0.965 137 N CB 0.241 38.970 38.487 0.404 0.000 1.092 137 N HN 0.535 nan 8.380 nan 0.000 0.476 138 N N 1.916 120.737 118.700 0.202 0.000 2.568 138 N HA -0.224 4.516 4.740 0.000 0.000 0.277 138 N C -1.420 174.186 175.510 0.159 0.000 1.200 138 N CA 0.657 53.761 53.050 0.090 0.000 0.702 138 N CB -1.067 37.469 38.487 0.082 0.000 0.889 138 N HN 0.441 nan 8.380 nan 0.000 0.546 139 F N -0.344 119.636 119.950 0.050 0.000 2.764 139 F HA 0.872 5.399 4.527 0.000 0.000 0.347 139 F C -0.710 175.229 175.800 0.231 0.000 1.151 139 F CA -1.286 56.738 58.000 0.040 0.000 1.021 139 F CB 1.183 40.058 39.000 -0.209 0.000 1.438 139 F HN 0.064 nan 8.300 nan 0.000 0.516 140 Y N 0.637 121.172 120.300 0.392 0.000 2.521 140 Y HA 0.552 5.102 4.550 0.000 0.000 0.326 140 Y C -3.208 173.009 175.900 0.527 0.000 1.176 140 Y CA -1.951 56.375 58.100 0.376 0.000 1.079 140 Y CB 2.155 40.711 38.460 0.159 0.000 1.341 140 Y HN 0.487 nan 8.280 nan 0.000 0.456 141 P HA 0.343 nan 4.420 nan 0.000 0.297 141 P C 0.330 177.592 177.300 -0.064 0.000 1.307 141 P CA -0.358 62.228 63.100 -0.856 0.000 0.773 141 P CB 1.137 32.266 31.700 -0.952 0.000 1.265 142 R N -0.033 120.280 120.500 -0.312 0.000 2.117 142 R HA -0.108 4.232 4.340 0.000 0.000 0.243 142 R C 0.587 176.890 176.300 0.004 0.000 1.143 142 R CA 1.332 57.152 56.100 -0.467 0.000 0.968 142 R CB -0.260 29.560 30.300 -0.800 0.000 0.863 142 R HN 0.599 nan 8.270 nan 0.000 0.444 143 E N 0.543 120.742 120.200 -0.002 0.000 2.338 143 E HA 0.381 4.731 4.350 0.000 0.000 0.272 143 E C -0.981 175.673 176.600 0.090 0.000 1.029 143 E CA 0.003 56.414 56.400 0.019 0.000 0.872 143 E CB 1.384 31.068 29.700 -0.028 0.000 1.015 143 E HN 0.249 nan 8.360 nan 0.000 0.417 144 A N 2.599 125.431 122.820 0.020 0.000 2.572 144 A HA 0.374 4.694 4.320 0.000 0.000 0.303 144 A C -1.302 176.239 177.584 -0.072 0.000 1.059 144 A CA -0.991 51.023 52.037 -0.040 0.000 0.788 144 A CB 0.945 19.799 19.000 -0.244 0.000 1.282 144 A HN 0.423 nan 8.150 nan 0.000 0.397 145 K N 1.103 121.457 120.400 -0.078 0.000 2.262 145 K HA 0.576 4.896 4.320 0.000 0.000 0.282 145 K C -0.690 175.838 176.600 -0.120 0.000 1.066 145 K CA -0.131 56.110 56.287 -0.077 0.000 0.901 145 K CB 1.544 34.007 32.500 -0.062 0.000 1.089 145 K HN 0.464 nan 8.250 nan 0.000 0.476 146 V N 4.058 123.899 119.914 -0.121 0.000 2.398 146 V HA 0.307 4.427 4.120 0.000 0.000 0.286 146 V C -0.335 175.660 176.094 -0.165 0.000 1.026 146 V CA -0.741 61.447 62.300 -0.187 0.000 0.868 146 V CB 1.469 33.169 31.823 -0.205 0.000 0.982 146 V HN 0.674 nan 8.190 nan 0.000 0.443 147 Q N 2.891 122.561 119.800 -0.217 0.000 2.330 147 Q HA 0.396 4.736 4.340 0.000 0.000 0.269 147 Q C -1.545 174.327 176.000 -0.213 0.000 1.022 147 Q CA -0.516 55.208 55.803 -0.130 0.000 0.796 147 Q CB 2.348 31.041 28.738 -0.075 0.000 1.271 147 Q HN 0.736 nan 8.270 nan 0.000 0.450 148 W N 2.759 124.056 121.300 -0.004 0.000 2.315 148 W HA 0.357 5.017 4.660 0.000 0.000 0.316 148 W C 0.079 176.577 176.519 -0.034 0.000 1.211 148 W CA -0.253 57.090 57.345 -0.003 0.000 1.201 148 W CB 0.926 30.397 29.460 0.018 0.000 1.184 148 W HN 0.145 nan 8.180 nan 0.000 0.544 149 K N 2.853 123.375 120.400 0.204 0.000 2.541 149 K HA 0.427 4.747 4.320 0.000 0.000 0.250 149 K C -1.496 175.099 176.600 -0.008 0.000 0.950 149 K CA -0.935 55.390 56.287 0.062 0.000 0.805 149 K CB 2.294 34.795 32.500 0.002 0.000 1.166 149 K HN 0.141 nan 8.250 nan 0.000 0.430 150 V N 3.621 123.458 119.914 -0.128 0.000 2.311 150 V HA 0.100 4.220 4.120 0.000 0.000 0.275 150 V C -0.125 175.826 176.094 -0.239 0.000 1.022 150 V CA -0.524 61.554 62.300 -0.370 0.000 0.830 150 V CB 0.746 32.191 31.823 -0.629 0.000 1.012 150 V HN 0.856 nan 8.190 nan 0.000 0.452 151 D N 4.515 124.798 120.400 -0.196 0.000 2.699 151 D HA -0.203 4.437 4.640 0.000 0.000 0.239 151 D C 0.974 177.240 176.300 -0.056 0.000 1.136 151 D CA 0.906 54.852 54.000 -0.089 0.000 0.668 151 D CB -0.810 39.979 40.800 -0.019 0.000 1.060 151 D HN 0.874 nan 8.370 nan 0.000 0.429 152 N N -2.405 116.258 118.700 -0.061 0.000 2.765 152 N HA -0.262 4.478 4.740 0.000 0.000 0.248 152 N C 0.118 175.611 175.510 -0.029 0.000 1.063 152 N CA 1.389 54.416 53.050 -0.039 0.000 0.862 152 N CB -0.800 37.668 38.487 -0.031 0.000 1.145 152 N HN 0.564 nan 8.380 nan 0.000 0.581 153 A N 1.139 123.937 122.820 -0.037 0.000 2.478 153 A HA 0.487 4.807 4.320 0.000 0.000 0.327 153 A C 0.728 178.300 177.584 -0.020 0.000 1.431 153 A CA -0.353 51.669 52.037 -0.025 0.000 1.014 153 A CB 0.220 19.208 19.000 -0.021 0.000 1.143 153 A HN 0.308 nan 8.150 nan 0.000 0.532 154 L N 2.160 123.384 121.223 0.001 0.000 2.667 154 L HA -0.109 4.231 4.340 0.000 0.000 0.296 154 L C 0.536 177.423 176.870 0.029 0.000 1.252 154 L CA 0.728 55.584 54.840 0.026 0.000 0.891 154 L CB 0.354 42.426 42.059 0.021 0.000 1.141 154 L HN 0.669 nan 8.230 nan 0.000 0.501 155 Q N 2.361 122.201 119.800 0.067 0.000 2.240 155 Q HA 0.696 5.037 4.340 0.000 0.000 0.260 155 Q C -0.787 175.253 176.000 0.067 0.000 1.018 155 Q CA -0.658 55.175 55.803 0.049 0.000 0.898 155 Q CB 2.141 30.904 28.738 0.041 0.000 1.301 155 Q HN 0.672 nan 8.270 nan 0.000 0.469 156 S N -2.623 113.102 115.700 0.042 0.000 2.563 156 S HA 0.560 5.030 4.470 0.000 0.000 0.279 156 S C 0.338 174.955 174.600 0.029 0.000 1.155 156 S CA -0.195 58.032 58.200 0.046 0.000 0.928 156 S CB 1.353 64.574 63.200 0.036 0.000 1.107 156 S HN 1.016 nan 8.310 nan 0.000 0.462 157 G N 2.736 111.557 108.800 0.035 0.000 2.168 157 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 157 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 157 G C 0.320 175.223 174.900 0.006 0.000 0.977 157 G CA 0.662 45.775 45.100 0.022 0.000 0.659 157 G HN 1.378 nan 8.290 nan 0.000 0.533 158 N N 0.150 118.845 118.700 -0.009 0.000 2.205 158 N HA 0.249 4.989 4.740 0.000 0.000 0.201 158 N C 0.864 176.332 175.510 -0.069 0.000 1.128 158 N CA 0.821 53.847 53.050 -0.040 0.000 0.867 158 N CB 0.074 38.526 38.487 -0.057 0.000 0.996 158 N HN 0.787 nan 8.380 nan 0.000 0.503 159 S N -0.676 115.010 115.700 -0.023 0.000 2.758 159 S HA 0.626 5.096 4.470 0.000 0.000 0.292 159 S C -0.470 174.168 174.600 0.063 0.000 1.131 159 S CA -0.617 57.592 58.200 0.015 0.000 0.997 159 S CB 1.803 65.108 63.200 0.175 0.000 1.111 159 S HN 0.173 nan 8.310 nan 0.000 0.552 160 Q N -0.165 119.700 119.800 0.109 0.000 2.507 160 Q HA 0.244 4.584 4.340 0.000 0.000 0.248 160 Q C -1.765 174.304 176.000 0.114 0.000 0.941 160 Q CA -0.255 55.602 55.803 0.089 0.000 1.003 160 Q CB 1.982 30.752 28.738 0.053 0.000 1.517 160 Q HN 0.822 nan 8.270 nan 0.000 0.443 161 E N 0.815 121.074 120.200 0.098 0.000 2.250 161 E HA 0.614 4.964 4.350 0.000 0.000 0.269 161 E C -0.759 175.889 176.600 0.080 0.000 1.018 161 E CA -0.587 55.872 56.400 0.098 0.000 0.873 161 E CB 2.130 31.879 29.700 0.082 0.000 1.134 161 E HN 0.319 nan 8.360 nan 0.000 0.403 162 S N 0.688 116.441 115.700 0.087 0.000 2.540 162 S HA 0.426 4.896 4.470 0.000 0.000 0.275 162 S C -1.417 173.234 174.600 0.085 0.000 1.123 162 S CA -0.730 57.515 58.200 0.075 0.000 0.907 162 S CB 1.326 64.567 63.200 0.068 0.000 1.081 162 S HN 0.233 nan 8.310 nan 0.000 0.476 163 V N 3.481 123.438 119.914 0.071 0.000 2.376 163 V HA 0.432 4.552 4.120 0.000 0.000 0.287 163 V C 0.706 176.849 176.094 0.083 0.000 1.015 163 V CA -0.822 61.521 62.300 0.072 0.000 0.834 163 V CB 0.938 32.769 31.823 0.012 0.000 1.001 163 V HN 0.963 nan 8.190 nan 0.000 0.428 164 T N 3.926 118.538 114.554 0.096 0.000 2.872 164 T HA -0.071 4.279 4.350 0.000 0.000 0.292 164 T C 0.323 175.105 174.700 0.137 0.000 1.036 164 T CA 0.986 63.143 62.100 0.094 0.000 1.136 164 T CB 0.173 69.080 68.868 0.066 0.000 1.052 164 T HN 0.870 nan 8.240 nan 0.000 0.512 165 E N 2.241 122.505 120.200 0.107 0.000 2.343 165 E HA 0.159 4.510 4.350 0.000 0.000 0.269 165 E C 0.178 176.694 176.600 -0.140 0.000 1.047 165 E CA -0.402 56.063 56.400 0.109 0.000 0.874 165 E CB 0.602 30.442 29.700 0.232 0.000 1.033 165 E HN 0.562 nan 8.360 nan 0.000 0.409 166 Q N 2.167 121.631 119.800 -0.561 0.000 2.368 166 Q HA -0.164 4.176 4.340 0.000 0.000 0.331 166 Q C -0.852 174.799 176.000 -0.580 0.000 1.086 166 Q CA 0.575 55.794 55.803 -0.973 0.000 1.031 166 Q CB 0.371 28.259 28.738 -1.417 0.000 1.125 166 Q HN 0.494 nan 8.270 nan 0.000 0.389 167 D N 1.089 121.225 120.400 -0.441 0.000 2.383 167 D HA 0.006 4.646 4.640 0.000 0.000 0.252 167 D C 0.751 176.967 176.300 -0.140 0.000 1.166 167 D CA 0.431 54.302 54.000 -0.215 0.000 0.879 167 D CB 0.805 41.499 40.800 -0.176 0.000 1.164 167 D HN 0.565 nan 8.370 nan 0.000 0.462 168 S N 3.433 119.114 115.700 -0.031 0.000 2.555 168 S HA -0.092 4.378 4.470 0.000 0.000 0.230 168 S C 1.434 176.043 174.600 0.014 0.000 0.978 168 S CA 0.456 58.680 58.200 0.039 0.000 0.934 168 S CB 0.064 63.319 63.200 0.091 0.000 0.766 168 S HN 0.511 nan 8.310 nan 0.000 0.533 169 K N 1.088 121.477 120.400 -0.018 0.000 2.344 169 K HA 0.043 4.363 4.320 0.000 0.000 0.200 169 K C 1.036 177.609 176.600 -0.045 0.000 1.132 169 K CA 1.139 57.415 56.287 -0.018 0.000 0.935 169 K CB 0.164 32.659 32.500 -0.009 0.000 1.089 169 K HN 0.586 nan 8.250 nan 0.000 0.496 170 D N -0.719 119.639 120.400 -0.071 0.000 2.431 170 D HA 0.024 4.665 4.640 0.000 0.000 0.213 170 D C -0.493 175.718 176.300 -0.149 0.000 1.130 170 D CA 0.108 54.055 54.000 -0.089 0.000 0.834 170 D CB 0.599 41.361 40.800 -0.065 0.000 0.985 170 D HN -0.067 nan 8.370 nan 0.000 0.504 171 S N 0.186 115.769 115.700 -0.194 0.000 3.581 171 S HA -0.169 4.301 4.470 0.000 0.000 0.354 171 S C 0.494 174.865 174.600 -0.381 0.000 1.059 171 S CA 1.159 59.179 58.200 -0.301 0.000 1.060 171 S CB -2.264 60.777 63.200 -0.265 0.000 0.908 171 S HN 0.812 nan 8.310 nan 0.000 0.475 172 T N -1.754 112.586 114.554 -0.357 0.000 2.937 172 T HA 0.791 5.141 4.350 0.000 0.000 0.283 172 T C -0.134 174.197 174.700 -0.615 0.000 1.012 172 T CA -0.758 61.127 62.100 -0.359 0.000 0.997 172 T CB 1.128 69.897 68.868 -0.166 0.000 1.136 172 T HN 0.188 nan 8.240 nan 0.000 0.551 173 Y N -0.939 119.100 120.300 -0.435 0.000 2.654 173 Y HA 0.699 5.249 4.550 0.000 0.000 0.327 173 Y C 0.703 176.287 175.900 -0.527 0.000 1.122 173 Y CA -0.863 56.894 58.100 -0.571 0.000 1.227 173 Y CB 2.388 40.322 38.460 -0.876 0.000 1.370 173 Y HN 0.714 nan 8.280 nan 0.000 0.528 174 S N 0.763 116.404 115.700 -0.097 0.000 2.556 174 S HA 0.676 5.146 4.470 0.000 0.000 0.271 174 S C -2.184 172.554 174.600 0.230 0.000 1.135 174 S CA -0.609 57.659 58.200 0.113 0.000 0.858 174 S CB 1.634 64.906 63.200 0.120 0.000 1.114 174 S HN 0.479 nan 8.310 nan 0.000 0.468 175 L N 2.488 123.930 121.223 0.366 0.000 2.464 175 L HA 0.819 5.159 4.340 0.000 0.000 0.266 175 L C -0.634 176.356 176.870 0.200 0.000 0.965 175 L CA -0.242 54.755 54.840 0.261 0.000 0.833 175 L CB 2.041 44.278 42.059 0.295 0.000 1.296 175 L HN 0.570 nan 8.230 nan 0.000 0.405 176 S N 2.770 118.570 115.700 0.165 0.000 2.438 176 S HA 0.693 5.163 4.470 0.000 0.000 0.293 176 S C -0.101 174.604 174.600 0.174 0.000 1.141 176 S CA -0.386 57.916 58.200 0.171 0.000 1.080 176 S CB 1.156 64.444 63.200 0.146 0.000 0.978 176 S HN 0.892 nan 8.310 nan 0.000 0.479 177 S N 2.497 118.327 115.700 0.217 0.000 2.508 177 S HA 0.649 5.119 4.470 0.000 0.000 0.284 177 S C -0.641 174.230 174.600 0.453 0.000 1.192 177 S CA -0.451 57.940 58.200 0.319 0.000 1.070 177 S CB 0.707 64.089 63.200 0.304 0.000 1.004 177 S HN 0.834 nan 8.310 nan 0.000 0.493 178 T N 5.179 119.949 114.554 0.361 0.000 3.038 178 T HA 0.299 4.649 4.350 0.000 0.000 0.344 178 T C -0.733 173.949 174.700 -0.029 0.000 1.054 178 T CA -0.391 61.815 62.100 0.177 0.000 1.092 178 T CB 0.564 69.487 68.868 0.092 0.000 1.031 178 T HN 0.527 nan 8.240 nan 0.000 0.482 179 L N 3.628 124.622 121.223 -0.382 0.000 2.349 179 L HA 0.631 4.971 4.340 0.000 0.000 0.275 179 L C -0.200 176.448 176.870 -0.371 0.000 1.115 179 L CA 0.653 55.084 54.840 -0.682 0.000 0.820 179 L CB 0.830 41.991 42.059 -1.496 0.000 1.135 179 L HN 0.538 nan 8.230 nan 0.000 0.445 180 T N 6.281 120.688 114.554 -0.246 0.000 2.928 180 T HA 0.738 5.088 4.350 0.000 0.000 0.296 180 T C -1.116 173.517 174.700 -0.111 0.000 1.000 180 T CA -0.430 61.577 62.100 -0.156 0.000 0.989 180 T CB 1.240 70.047 68.868 -0.101 0.000 1.005 180 T HN 0.518 nan 8.240 nan 0.000 0.442 181 L N -0.373 120.798 121.223 -0.087 0.000 2.720 181 L HA 0.829 5.169 4.340 0.000 0.000 0.261 181 L C 0.124 176.991 176.870 -0.005 0.000 1.046 181 L CA -1.244 53.580 54.840 -0.027 0.000 0.886 181 L CB 1.110 43.179 42.059 0.017 0.000 1.493 181 L HN 0.510 nan 8.230 nan 0.000 0.407 182 S N 0.041 115.758 115.700 0.028 0.000 2.559 182 S HA 0.068 4.538 4.470 0.000 0.000 0.282 182 S C 1.147 175.793 174.600 0.078 0.000 1.336 182 S CA 0.647 58.871 58.200 0.041 0.000 1.037 182 S CB 0.525 63.754 63.200 0.049 0.000 0.853 182 S HN 0.919 nan 8.310 nan 0.000 0.523 183 K N 3.615 124.055 120.400 0.067 0.000 2.026 183 K HA -0.107 4.213 4.320 0.000 0.000 0.208 183 K C 2.178 178.867 176.600 0.150 0.000 1.048 183 K CA 1.546 57.898 56.287 0.109 0.000 0.929 183 K CB -0.910 31.631 32.500 0.069 0.000 0.713 183 K HN 0.719 nan 8.250 nan 0.000 0.439 184 A N 1.911 124.792 122.820 0.102 0.000 1.896 184 A HA -0.294 4.026 4.320 0.000 0.000 0.220 184 A C 1.981 179.641 177.584 0.128 0.000 1.206 184 A CA 2.337 54.430 52.037 0.093 0.000 0.647 184 A CB -1.026 18.013 19.000 0.064 0.000 0.828 184 A HN 0.563 nan 8.150 nan 0.000 0.455 185 D N -2.426 118.067 120.400 0.154 0.000 2.178 185 D HA -0.132 4.508 4.640 0.000 0.000 0.202 185 D C 1.676 178.176 176.300 0.333 0.000 0.974 185 D CA 1.398 55.526 54.000 0.212 0.000 0.841 185 D CB -0.177 40.727 40.800 0.173 0.000 0.953 185 D HN 0.593 nan 8.370 nan 0.000 0.478 186 Y N 2.198 122.602 120.300 0.173 0.000 2.293 186 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 186 Y C 2.076 178.126 175.900 0.249 0.000 1.137 186 Y CA 1.175 59.406 58.100 0.218 0.000 1.202 186 Y CB 0.120 38.614 38.460 0.058 0.000 0.990 186 Y HN -0.114 nan 8.280 nan 0.000 0.537 187 E N 0.675 120.950 120.200 0.125 0.000 2.106 187 E HA -0.186 4.165 4.350 0.000 0.000 0.192 187 E C 1.661 178.258 176.600 -0.004 0.000 0.984 187 E CA 1.514 57.925 56.400 0.018 0.000 0.806 187 E CB -0.393 29.337 29.700 0.050 0.000 0.750 187 E HN 0.685 nan 8.360 nan 0.000 0.458 188 K N 0.332 120.745 120.400 0.022 0.000 2.505 188 K HA 0.052 4.373 4.320 0.000 0.000 0.192 188 K C 0.005 176.399 176.600 -0.344 0.000 1.025 188 K CA 0.316 56.528 56.287 -0.125 0.000 1.086 188 K CB -0.034 32.379 32.500 -0.145 0.000 0.840 188 K HN 0.070 nan 8.250 nan 0.000 0.514 189 H N -1.134 117.903 119.070 -0.055 0.000 2.855 189 H HA 0.367 4.923 4.556 0.000 0.000 0.363 189 H C -0.082 175.186 175.328 -0.101 0.000 1.185 189 H CA -1.046 54.925 56.048 -0.129 0.000 1.174 189 H CB 2.072 31.666 29.762 -0.281 0.000 1.857 189 H HN -0.178 nan 8.280 nan 0.000 0.565 190 K N -0.148 120.245 120.400 -0.011 0.000 2.313 190 K HA 0.265 4.585 4.320 0.000 0.000 0.215 190 K C -0.403 176.185 176.600 -0.019 0.000 1.109 190 K CA 0.173 56.462 56.287 0.003 0.000 0.895 190 K CB 0.764 33.255 32.500 -0.015 0.000 1.234 190 K HN 0.262 nan 8.250 nan 0.000 0.463 191 V N 2.649 122.480 119.914 -0.139 0.000 2.488 191 V HA 0.182 4.302 4.120 0.000 0.000 0.277 191 V C -1.041 174.817 176.094 -0.392 0.000 1.046 191 V CA -0.265 61.927 62.300 -0.180 0.000 0.986 191 V CB 0.344 32.091 31.823 -0.127 0.000 0.989 191 V HN 0.159 nan 8.190 nan 0.000 0.475 192 Y N 3.362 123.423 120.300 -0.399 0.000 2.328 192 Y HA 0.721 5.271 4.550 0.000 0.000 0.333 192 Y C 0.356 176.141 175.900 -0.192 0.000 0.958 192 Y CA -0.370 57.547 58.100 -0.304 0.000 1.167 192 Y CB 1.778 39.957 38.460 -0.468 0.000 1.151 192 Y HN 0.731 nan 8.280 nan 0.000 0.470 193 A N 1.759 124.651 122.820 0.119 0.000 2.386 193 A HA 0.807 5.127 4.320 0.000 0.000 0.308 193 A C -1.349 176.220 177.584 -0.025 0.000 1.128 193 A CA -0.758 51.309 52.037 0.050 0.000 0.789 193 A CB 1.385 20.371 19.000 -0.023 0.000 1.325 193 A HN 0.824 nan 8.150 nan 0.000 0.437 194 c N 0.743 119.203 118.600 -0.233 0.000 2.432 194 c HA 0.713 5.283 4.570 0.000 0.000 0.334 194 c C -0.614 173.265 174.090 -0.352 0.000 1.155 194 c CA -0.301 55.682 56.329 -0.578 0.000 1.335 194 c CB 0.147 42.234 42.510 -0.705 0.000 1.964 194 c HN 0.938 nan 8.230 nan 0.000 0.444 195 E N 4.544 124.544 120.200 -0.334 0.000 2.267 195 E HA 0.453 4.803 4.350 0.000 0.000 0.241 195 E C -0.828 175.650 176.600 -0.205 0.000 0.950 195 E CA -0.238 56.036 56.400 -0.211 0.000 0.776 195 E CB 1.024 30.636 29.700 -0.147 0.000 1.207 195 E HN 0.684 nan 8.360 nan 0.000 0.436 196 V N 3.946 123.738 119.914 -0.204 0.000 2.455 196 V HA 0.177 4.297 4.120 0.000 0.000 0.273 196 V C 0.271 176.278 176.094 -0.145 0.000 1.045 196 V CA -0.103 62.076 62.300 -0.201 0.000 0.976 196 V CB 1.169 32.850 31.823 -0.236 0.000 0.993 196 V HN 0.597 nan 8.190 nan 0.000 0.475 197 T N 4.504 118.985 114.554 -0.122 0.000 2.859 197 T HA 0.639 4.989 4.350 0.000 0.000 0.281 197 T C -0.765 173.922 174.700 -0.023 0.000 1.005 197 T CA -0.441 61.616 62.100 -0.071 0.000 1.025 197 T CB 1.383 70.212 68.868 -0.065 0.000 0.977 197 T HN 0.828 nan 8.240 nan 0.000 0.458 198 H N 0.354 119.343 119.070 -0.136 0.000 3.079 198 H HA 0.283 4.839 4.556 0.000 0.000 0.356 198 H C 0.646 175.930 175.328 -0.074 0.000 1.221 198 H CA -0.636 55.332 56.048 -0.132 0.000 1.185 198 H CB 1.791 31.448 29.762 -0.176 0.000 1.882 198 H HN 0.566 nan 8.280 nan 0.000 0.543 199 Q N 2.565 121.972 119.800 -0.655 0.000 2.096 199 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 199 Q C 0.567 176.374 176.000 -0.320 0.000 0.982 199 Q CA 1.764 57.313 55.803 -0.423 0.000 0.850 199 Q CB -0.252 28.259 28.738 -0.379 0.000 0.901 199 Q HN 0.825 nan 8.270 nan 0.000 0.422 200 G N 1.116 109.665 108.800 -0.419 0.000 3.709 200 G HA2 0.377 4.337 3.960 0.000 0.000 0.272 200 G HA3 0.377 4.337 3.960 0.000 0.000 0.272 200 G C -0.826 174.103 174.900 0.048 0.000 1.259 200 G CA -0.224 44.831 45.100 -0.074 0.000 1.512 200 G HN 0.201 nan 8.290 nan 0.000 0.625 201 L N 0.811 122.033 121.223 -0.001 0.000 2.588 201 L HA 0.236 4.576 4.340 0.000 0.000 0.256 201 L C 1.379 178.241 176.870 -0.014 0.000 1.083 201 L CA -0.135 54.719 54.840 0.023 0.000 0.909 201 L CB 0.596 42.695 42.059 0.067 0.000 1.121 201 L HN 0.166 nan 8.230 nan 0.000 0.470 202 S N 0.449 116.140 115.700 -0.016 0.000 2.387 202 S HA -0.089 4.381 4.470 0.000 0.000 0.230 202 S C 0.984 175.568 174.600 -0.026 0.000 1.035 202 S CA 1.304 59.490 58.200 -0.023 0.000 1.014 202 S CB -0.221 62.969 63.200 -0.017 0.000 0.836 202 S HN 0.603 nan 8.310 nan 0.000 0.466 203 S N 2.754 118.439 115.700 -0.026 0.000 2.601 203 S HA 0.509 4.979 4.470 0.000 0.000 0.312 203 S C -2.947 171.629 174.600 -0.040 0.000 1.107 203 S CA -1.870 56.312 58.200 -0.030 0.000 1.129 203 S CB 0.410 63.594 63.200 -0.027 0.000 0.982 203 S HN 0.098 nan 8.310 nan 0.000 0.469 204 P HA -0.053 nan 4.420 nan 0.000 0.238 204 P C -0.613 176.646 177.300 -0.068 0.000 1.090 204 P CA 0.276 63.342 63.100 -0.057 0.000 0.944 204 P CB -0.056 31.611 31.700 -0.055 0.000 0.881 205 V N 4.289 124.154 119.914 -0.081 0.000 2.686 205 V HA 0.157 4.277 4.120 0.000 0.000 0.295 205 V C 0.914 176.942 176.094 -0.110 0.000 1.055 205 V CA 0.559 62.804 62.300 -0.092 0.000 1.050 205 V CB 1.106 32.864 31.823 -0.107 0.000 0.984 205 V HN 0.399 nan 8.190 nan 0.000 0.482 206 T N 4.877 119.374 114.554 -0.094 0.000 2.841 206 T HA 0.488 4.838 4.350 0.000 0.000 0.285 206 T C -0.536 174.117 174.700 -0.079 0.000 0.991 206 T CA -0.647 61.396 62.100 -0.095 0.000 0.966 206 T CB 1.370 70.196 68.868 -0.071 0.000 0.962 206 T HN 0.582 nan 8.240 nan 0.000 0.438 207 K N 2.130 122.478 120.400 -0.087 0.000 2.270 207 K HA 0.796 5.116 4.320 0.000 0.000 0.255 207 K C -0.656 175.956 176.600 0.020 0.000 0.936 207 K CA -0.413 55.851 56.287 -0.038 0.000 0.809 207 K CB 1.213 33.675 32.500 -0.064 0.000 1.131 207 K HN 0.762 nan 8.250 nan 0.000 0.427 208 S N 1.404 117.157 115.700 0.089 0.000 2.672 208 S HA 0.817 5.287 4.470 0.000 0.000 0.271 208 S C -1.390 173.367 174.600 0.262 0.000 1.171 208 S CA -1.037 57.242 58.200 0.131 0.000 0.817 208 S CB 0.828 64.043 63.200 0.024 0.000 1.150 208 S HN 0.575 nan 8.310 nan 0.000 0.478 209 F N -1.147 118.886 119.950 0.139 0.000 2.703 209 F HA 0.677 5.204 4.527 0.000 0.000 0.308 209 F C -1.703 174.196 175.800 0.166 0.000 1.126 209 F CA -1.028 57.050 58.000 0.129 0.000 0.959 209 F CB 0.790 39.865 39.000 0.126 0.000 1.297 209 F HN 0.531 nan 8.300 nan 0.000 0.441 210 N N 2.179 121.039 118.700 0.266 0.000 2.479 210 N HA 0.261 5.001 4.740 0.000 0.000 0.285 210 N C -0.900 174.821 175.510 0.352 0.000 1.075 210 N CA -0.667 52.494 53.050 0.185 0.000 0.967 210 N CB 2.058 40.617 38.487 0.120 0.000 1.137 210 N HN 0.813 nan 8.380 nan 0.000 0.472 211 R N 0.983 121.649 120.500 0.276 0.000 2.370 211 R HA 0.269 4.609 4.340 0.000 0.000 0.309 211 R C -0.001 176.383 176.300 0.140 0.000 1.059 211 R CA -0.243 56.008 56.100 0.252 0.000 0.981 211 R CB 0.092 30.399 30.300 0.012 0.000 0.972 211 R HN 0.629 nan 8.270 nan 0.000 0.437 212 G N 4.614 113.495 108.800 0.135 0.000 4.487 212 G HA2 0.156 4.116 3.960 0.000 0.000 0.339 212 G HA3 0.156 4.116 3.960 0.000 0.000 0.339 212 G C -0.944 174.028 174.900 0.120 0.000 1.482 212 G CA -0.535 44.662 45.100 0.162 0.000 1.069 212 G HN 0.703 nan 8.290 nan 0.000 0.515 213 E N 0.630 120.919 120.200 0.149 0.000 2.130 213 E HA 0.568 4.918 4.350 0.000 0.000 0.284 213 E C -0.535 176.124 176.600 0.097 0.000 1.018 213 E CA -0.432 56.035 56.400 0.111 0.000 0.817 213 E CB 1.849 31.617 29.700 0.114 0.000 1.078 213 E HN 0.285 nan 8.360 nan 0.000 0.396 214 C N 0.000 119.323 119.300 0.039 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.038 59.018 0.033 0.000 1.963 214 C CB 0.000 27.764 27.740 0.039 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568