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 3nno_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.019 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 2 D N 3.782 124.168 120.400 -0.024 0.000 2.233 2 D HA 0.509 5.152 4.640 0.004 0.000 0.240 2 D C -2.229 174.055 176.300 -0.027 0.000 1.074 2 D CA -1.566 52.420 54.000 -0.024 0.000 0.838 2 D CB 1.521 42.306 40.800 -0.026 0.000 1.124 2 D HN 0.154 nan 8.370 nan 0.000 0.475 3 P HA 0.405 nan 4.420 nan 0.000 0.247 3 P C -2.488 174.800 177.300 -0.019 0.000 1.683 3 P CA -1.203 61.885 63.100 -0.020 0.000 1.143 3 P CB 0.638 32.330 31.700 -0.013 0.000 1.577 4 P HA 0.498 nan 4.420 nan 0.000 0.283 4 P C -0.601 176.690 177.300 -0.014 0.000 1.278 4 P CA -0.892 62.194 63.100 -0.022 0.000 0.834 4 P CB 1.641 33.322 31.700 -0.032 0.000 1.150 5 A N -0.121 122.693 122.820 -0.010 0.000 2.637 5 A HA 0.188 4.511 4.320 0.004 0.000 0.293 5 A C 1.700 179.283 177.584 -0.000 0.000 1.216 5 A CA -0.012 52.025 52.037 -0.000 0.000 0.956 5 A CB -1.416 17.585 19.000 0.001 0.000 1.174 5 A HN 0.704 nan 8.150 nan 0.000 0.525 6 c N -1.505 117.090 118.600 -0.009 0.000 2.395 6 c HA -0.022 4.550 4.570 0.004 0.000 0.287 6 c C 1.740 175.831 174.090 0.001 0.000 1.281 6 c CA 0.136 56.457 56.329 -0.013 0.000 1.818 6 c CB -1.994 40.499 42.510 -0.027 0.000 1.990 6 c HN 0.736 nan 8.230 nan 0.000 0.516 7 G N 1.818 110.637 108.800 0.031 0.000 2.687 7 G HA2 0.333 4.295 3.960 0.004 0.000 0.288 7 G HA3 0.333 4.295 3.960 0.004 0.000 0.288 7 G C 0.619 175.525 174.900 0.010 0.000 0.713 7 G CA 0.560 45.687 45.100 0.046 0.000 2.023 7 G HN 0.975 nan 8.290 nan 0.000 0.529 8 S N 2.228 117.916 115.700 -0.021 0.000 3.266 8 S HA 0.421 4.893 4.470 0.004 0.000 0.209 8 S C 0.277 174.836 174.600 -0.068 0.000 1.409 8 S CA -0.694 57.483 58.200 -0.039 0.000 1.179 8 S CB -0.179 62.992 63.200 -0.049 0.000 1.218 8 S HN 0.360 nan 8.310 nan 0.000 0.514 9 I N 1.510 122.057 120.570 -0.038 0.000 2.377 9 I HA 0.301 4.473 4.170 0.004 0.000 0.293 9 I C -0.324 175.776 176.117 -0.029 0.000 0.987 9 I CA -1.238 60.036 61.300 -0.045 0.000 1.185 9 I CB 2.048 40.073 38.000 0.042 0.000 1.341 9 I HN 0.091 nan 8.210 nan 0.000 0.455 10 V N 8.301 128.150 119.914 -0.110 0.000 2.415 10 V HA 0.131 4.253 4.120 0.004 0.000 0.267 10 V C -2.053 174.155 176.094 0.191 0.000 1.042 10 V CA -1.361 60.925 62.300 -0.023 0.000 1.000 10 V CB -0.072 31.621 31.823 -0.217 0.000 1.015 10 V HN 0.566 nan 8.190 nan 0.000 0.478 11 P HA 0.178 nan 4.420 nan 0.000 0.272 11 P C 0.806 178.154 177.300 0.080 0.000 1.230 11 P CA -0.487 62.693 63.100 0.133 0.000 0.788 11 P CB 0.547 32.277 31.700 0.050 0.000 0.949 12 R N 1.916 122.356 120.500 -0.100 0.000 2.096 12 R HA -0.135 4.208 4.340 0.004 0.000 0.235 12 R C 2.027 177.899 176.300 -0.714 0.000 1.127 12 R CA 1.079 56.730 56.100 -0.749 0.000 0.968 12 R CB -0.740 29.233 30.300 -0.545 0.000 0.861 12 R HN 0.312 nan 8.270 nan 0.000 0.440 13 R N 1.153 121.462 120.500 -0.319 0.000 2.113 13 R HA -0.209 4.134 4.340 0.004 0.000 0.244 13 R C 2.245 178.461 176.300 -0.140 0.000 1.142 13 R CA 2.162 58.141 56.100 -0.202 0.000 0.953 13 R CB -0.181 30.058 30.300 -0.101 0.000 0.860 13 R HN 0.451 nan 8.270 nan 0.000 0.438 14 E N -0.337 119.827 120.200 -0.061 0.000 2.204 14 E HA -0.165 4.188 4.350 0.004 0.000 0.194 14 E C 1.204 177.904 176.600 0.167 0.000 0.989 14 E CA 1.227 57.663 56.400 0.059 0.000 0.824 14 E CB -0.015 29.752 29.700 0.111 0.000 0.756 14 E HN 0.601 nan 8.360 nan 0.000 0.477 15 W N -0.235 121.127 121.300 0.103 0.000 3.220 15 W HA 0.359 5.021 4.660 0.004 0.000 0.328 15 W C -0.458 176.098 176.519 0.063 0.000 1.205 15 W CA -0.361 57.052 57.345 0.114 0.000 1.773 15 W CB -0.190 29.381 29.460 0.185 0.000 1.086 15 W HN -0.124 nan 8.180 nan 0.000 0.622 16 R N 0.771 121.177 120.500 -0.157 0.000 3.184 16 R HA -0.103 4.239 4.340 0.004 0.000 0.257 16 R C 0.355 176.486 176.300 -0.281 0.000 0.999 16 R CA 0.509 56.510 56.100 -0.164 0.000 0.670 16 R CB -1.984 28.310 30.300 -0.010 0.000 1.197 16 R HN 0.237 nan 8.270 nan 0.000 0.419 17 A N 1.022 123.407 122.820 -0.724 0.000 2.406 17 A HA 0.394 4.716 4.320 0.004 0.000 0.243 17 A C 0.570 177.984 177.584 -0.282 0.000 1.082 17 A CA -0.290 51.326 52.037 -0.702 0.000 0.786 17 A CB 0.335 18.669 19.000 -1.110 0.000 1.029 17 A HN 0.228 nan 8.150 nan 0.000 0.495 18 L N 0.953 122.097 121.223 -0.133 0.000 2.452 18 L HA 0.387 4.729 4.340 0.004 0.000 0.267 18 L C 1.181 178.004 176.870 -0.078 0.000 1.188 18 L CA 0.277 55.077 54.840 -0.066 0.000 0.821 18 L CB 0.344 42.404 42.059 0.001 0.000 1.102 18 L HN 0.813 nan 8.230 nan 0.000 0.470 19 A N 2.408 125.194 122.820 -0.057 0.000 2.545 19 A HA 0.224 4.546 4.320 0.004 0.000 0.253 19 A C 0.704 178.273 177.584 -0.025 0.000 1.074 19 A CA 0.176 52.183 52.037 -0.050 0.000 0.760 19 A CB -0.234 18.746 19.000 -0.034 0.000 1.005 19 A HN 0.742 nan 8.150 nan 0.000 0.506 20 S N 1.088 116.772 115.700 -0.027 0.000 2.579 20 S HA 0.131 4.603 4.470 0.004 0.000 0.275 20 S C 0.732 175.330 174.600 -0.003 0.000 1.345 20 S CA 0.384 58.582 58.200 -0.004 0.000 1.031 20 S CB 0.685 63.880 63.200 -0.008 0.000 0.892 20 S HN 0.795 nan 8.310 nan 0.000 0.529 21 E N 1.237 121.440 120.200 0.005 0.000 2.676 21 E HA 0.211 4.564 4.350 0.004 0.000 0.222 21 E C -0.682 175.914 176.600 -0.006 0.000 0.968 21 E CA -0.278 56.124 56.400 0.003 0.000 1.090 21 E CB 0.374 30.082 29.700 0.014 0.000 1.066 21 E HN 0.750 nan 8.360 nan 0.000 0.496 22 c N 1.042 119.634 118.600 -0.014 0.000 2.605 22 c HA 0.387 4.959 4.570 0.004 0.000 0.404 22 c C 1.279 175.355 174.090 -0.024 0.000 1.284 22 c CA -0.606 55.705 56.329 -0.030 0.000 2.199 22 c CB 0.613 43.095 42.510 -0.047 0.000 2.647 22 c HN 0.369 nan 8.230 nan 0.000 0.604 23 R N 0.171 120.655 120.500 -0.027 0.000 2.568 23 R HA 0.200 4.542 4.340 0.004 0.000 0.254 23 R C 0.347 176.637 176.300 -0.016 0.000 0.925 23 R CA -0.100 55.990 56.100 -0.017 0.000 1.025 23 R CB -0.216 30.076 30.300 -0.013 0.000 1.428 23 R HN 0.780 nan 8.270 nan 0.000 0.573 24 E N 1.717 121.902 120.200 -0.026 0.000 2.373 24 E HA 0.148 4.500 4.350 0.004 0.000 0.267 24 E C -0.493 176.100 176.600 -0.010 0.000 1.032 24 E CA 0.032 56.418 56.400 -0.023 0.000 0.889 24 E CB 0.769 30.446 29.700 -0.039 0.000 0.984 24 E HN -0.061 nan 8.360 nan 0.000 0.425 25 R N 2.420 122.922 120.500 0.002 0.000 2.832 25 R HA 0.385 4.728 4.340 0.004 0.000 0.271 25 R C -0.896 175.423 176.300 0.033 0.000 0.996 25 R CA -1.000 55.113 56.100 0.021 0.000 0.977 25 R CB 0.961 31.276 30.300 0.024 0.000 1.168 25 R HN 0.346 nan 8.270 nan 0.000 0.482 26 L N 0.506 121.764 121.223 0.058 0.000 2.399 26 L HA 0.340 4.682 4.340 0.004 0.000 0.265 26 L C 0.339 177.251 176.870 0.069 0.000 1.089 26 L CA 0.201 55.088 54.840 0.077 0.000 0.802 26 L CB 1.683 43.813 42.059 0.119 0.000 1.180 26 L HN 0.559 nan 8.230 nan 0.000 0.454 27 T N 3.466 118.061 114.554 0.068 0.000 2.744 27 T HA 0.415 4.767 4.350 0.004 0.000 0.291 27 T C 0.298 175.035 174.700 0.062 0.000 0.957 27 T CA -0.458 61.675 62.100 0.055 0.000 1.002 27 T CB 0.259 69.154 68.868 0.044 0.000 0.919 27 T HN 0.358 nan 8.240 nan 0.000 0.468 28 R N 3.920 124.448 120.500 0.046 0.000 2.539 28 R HA 0.352 4.695 4.340 0.004 0.000 0.275 28 R C -2.071 174.241 176.300 0.021 0.000 1.077 28 R CA -1.402 54.716 56.100 0.030 0.000 1.097 28 R CB 0.321 30.623 30.300 0.004 0.000 1.018 28 R HN 0.421 nan 8.270 nan 0.000 0.483 29 P HA 0.110 nan 4.420 nan 0.000 0.292 29 P C -0.565 176.766 177.300 0.052 0.000 1.287 29 P CA -0.369 62.740 63.100 0.015 0.000 0.800 29 P CB 1.114 32.813 31.700 -0.001 0.000 0.945 30 V N 4.718 124.680 119.914 0.079 0.000 2.715 30 V HA 0.095 4.217 4.120 0.004 0.000 0.299 30 V C 2.068 178.235 176.094 0.122 0.000 1.054 30 V CA 0.171 62.552 62.300 0.136 0.000 1.077 30 V CB 0.741 32.678 31.823 0.189 0.000 0.972 30 V HN 0.660 nan 8.190 nan 0.000 0.484 31 R N 2.260 122.839 120.500 0.132 0.000 2.237 31 R HA 0.148 4.490 4.340 0.004 0.000 0.195 31 R C -0.566 175.656 176.300 -0.130 0.000 0.956 31 R CA 0.299 56.376 56.100 -0.038 0.000 1.029 31 R CB 0.361 30.538 30.300 -0.205 0.000 0.972 31 R HN 0.682 nan 8.270 nan 0.000 0.493 32 Y N -0.609 119.855 120.300 0.273 0.000 2.425 32 Y HA 0.398 4.950 4.550 0.003 0.000 0.344 32 Y C -0.572 175.490 175.900 0.270 0.000 0.969 32 Y CA -0.969 57.313 58.100 0.303 0.000 1.052 32 Y CB 2.342 41.027 38.460 0.374 0.000 1.215 32 Y HN -0.357 nan 8.280 nan 0.000 0.451 33 V N 4.166 124.336 119.914 0.425 0.000 2.417 33 V HA 0.490 4.612 4.120 0.004 0.000 0.291 33 V C -0.674 175.566 176.094 0.245 0.000 1.024 33 V CA -0.891 61.590 62.300 0.302 0.000 0.861 33 V CB 1.579 33.570 31.823 0.280 0.000 0.985 33 V HN 0.526 nan 8.190 nan 0.000 0.436 34 V N 5.729 125.738 119.914 0.158 0.000 2.384 34 V HA 0.434 4.556 4.120 0.004 0.000 0.287 34 V C -0.075 176.049 176.094 0.049 0.000 1.020 34 V CA -0.613 61.741 62.300 0.089 0.000 0.850 34 V CB 1.805 33.682 31.823 0.089 0.000 0.987 34 V HN 0.607 nan 8.190 nan 0.000 0.436 35 V N 4.163 124.138 119.914 0.101 0.000 2.439 35 V HA 0.562 4.685 4.120 0.004 0.000 0.282 35 V C 0.330 176.484 176.094 0.101 0.000 1.039 35 V CA 0.101 62.476 62.300 0.126 0.000 0.913 35 V CB 1.670 33.575 31.823 0.136 0.000 0.983 35 V HN 0.922 nan 8.190 nan 0.000 0.460 36 S N 2.127 117.889 115.700 0.103 0.000 2.634 36 S HA 0.622 5.094 4.470 0.004 0.000 0.296 36 S C -0.775 173.952 174.600 0.212 0.000 1.104 36 S CA -0.707 57.559 58.200 0.110 0.000 0.920 36 S CB 1.509 64.713 63.200 0.008 0.000 1.111 36 S HN 0.994 nan 8.310 nan 0.000 0.493 37 H N -1.583 117.616 119.070 0.216 0.000 2.651 37 H HA 0.495 5.054 4.556 0.005 0.000 0.353 37 H C 0.805 176.244 175.328 0.185 0.000 1.178 37 H CA -0.484 55.709 56.048 0.242 0.000 1.224 37 H CB 1.054 31.027 29.762 0.351 0.000 1.702 37 H HN 0.602 nan 8.280 nan 0.000 0.550 38 T N -1.971 112.764 114.554 0.302 0.000 2.985 38 T HA 0.151 4.503 4.350 0.004 0.000 0.266 38 T C 1.573 176.405 174.700 0.220 0.000 1.076 38 T CA 0.786 63.038 62.100 0.253 0.000 1.135 38 T CB -0.261 68.694 68.868 0.144 0.000 0.890 38 T HN 1.089 nan 8.240 nan 0.000 0.480 39 A N 0.338 123.097 122.820 -0.100 0.000 3.553 39 A HA -0.008 4.315 4.320 0.004 0.000 0.261 39 A C 1.194 178.646 177.584 -0.220 0.000 1.096 39 A CA 1.210 53.019 52.037 -0.381 0.000 1.308 39 A CB -2.386 16.632 19.000 0.030 0.000 1.084 39 A HN 1.188 nan 8.150 nan 0.000 0.914 40 G N -0.148 108.583 108.800 -0.116 0.000 2.504 40 G HA2 0.587 4.549 3.960 0.004 0.000 0.257 40 G HA3 0.587 4.549 3.960 0.004 0.000 0.257 40 G C 0.474 175.293 174.900 -0.136 0.000 1.451 40 G CA 0.741 45.781 45.100 -0.100 0.000 1.059 40 G HN 1.853 nan 8.290 nan 0.000 0.550 41 S N -1.456 114.161 115.700 -0.138 0.000 2.617 41 S HA 0.469 4.941 4.470 0.004 0.000 0.269 41 S C 0.040 174.541 174.600 -0.165 0.000 1.292 41 S CA -0.508 57.564 58.200 -0.213 0.000 1.010 41 S CB 0.793 63.843 63.200 -0.251 0.000 0.944 41 S HN 0.892 nan 8.310 nan 0.000 0.536 42 H N -1.427 117.582 119.070 -0.102 0.000 2.497 42 H HA 0.767 5.325 4.556 0.004 0.000 0.348 42 H C 0.141 175.448 175.328 -0.035 0.000 1.335 42 H CA -0.985 55.030 56.048 -0.054 0.000 1.395 42 H CB 0.435 30.175 29.762 -0.037 0.000 1.658 42 H HN 0.986 nan 8.280 nan 0.000 0.613 43 c N 0.292 118.971 118.600 0.131 0.000 2.880 43 c HA 0.457 5.029 4.570 0.004 0.000 0.320 43 c C -0.777 173.379 174.090 0.110 0.000 1.176 43 c CA -0.753 55.614 56.329 0.063 0.000 1.390 43 c CB 1.745 44.245 42.510 -0.016 0.000 1.846 43 c HN 1.052 nan 8.230 nan 0.000 0.478 44 D N 0.612 121.068 120.400 0.094 0.000 2.673 44 D HA 0.281 4.924 4.640 0.004 0.000 0.278 44 D C 0.101 176.446 176.300 0.075 0.000 1.393 44 D CA 0.240 54.297 54.000 0.095 0.000 0.805 44 D CB 0.267 41.127 40.800 0.100 0.000 1.110 44 D HN 1.024 nan 8.370 nan 0.000 0.476 45 T N -3.965 110.631 114.554 0.071 0.000 2.894 45 T HA 0.454 4.806 4.350 0.004 0.000 0.309 45 T C -2.549 172.206 174.700 0.093 0.000 1.208 45 T CA -1.622 60.520 62.100 0.069 0.000 1.016 45 T CB 2.554 71.453 68.868 0.052 0.000 1.192 45 T HN -0.418 nan 8.240 nan 0.000 0.491 46 P HA 0.009 nan 4.420 nan 0.000 0.219 46 P C 1.392 178.774 177.300 0.137 0.000 1.146 46 P CA 1.398 64.591 63.100 0.154 0.000 0.808 46 P CB -0.083 31.687 31.700 0.116 0.000 0.779 47 A N -0.248 122.624 122.820 0.086 0.000 1.878 47 A HA -0.090 4.232 4.320 0.004 0.000 0.213 47 A C 2.361 179.969 177.584 0.041 0.000 1.192 47 A CA 1.734 53.812 52.037 0.068 0.000 0.619 47 A CB -1.359 17.671 19.000 0.050 0.000 0.837 47 A HN 0.301 nan 8.150 nan 0.000 0.446 48 S N -0.834 114.880 115.700 0.025 0.000 2.402 48 S HA -0.167 4.305 4.470 0.004 0.000 0.229 48 S C 1.886 176.457 174.600 -0.049 0.000 1.021 48 S CA 1.383 59.579 58.200 -0.007 0.000 0.974 48 S CB -1.158 62.040 63.200 -0.004 0.000 0.800 48 S HN 0.526 nan 8.310 nan 0.000 0.484 49 c N 1.958 120.523 118.600 -0.058 0.000 2.450 49 c HA 0.328 4.900 4.570 0.004 0.000 0.279 49 c C 3.288 177.145 174.090 -0.388 0.000 1.335 49 c CA 0.356 56.547 56.329 -0.229 0.000 1.749 49 c CB -1.648 40.749 42.510 -0.189 0.000 1.963 49 c HN 0.763 nan 8.230 nan 0.000 0.501 50 A N -0.294 122.449 122.820 -0.129 0.000 1.972 50 A HA -0.198 4.125 4.320 0.004 0.000 0.219 50 A C 2.184 179.761 177.584 -0.011 0.000 1.169 50 A CA 1.453 53.483 52.037 -0.011 0.000 0.635 50 A CB -0.460 18.658 19.000 0.196 0.000 0.810 50 A HN 0.586 nan 8.150 nan 0.000 0.446 51 Q N -0.638 119.147 119.800 -0.025 0.000 2.050 51 Q HA -0.171 4.172 4.340 0.004 0.000 0.202 51 Q C 2.254 178.213 176.000 -0.068 0.000 0.980 51 Q CA 1.458 57.251 55.803 -0.017 0.000 0.840 51 Q CB -0.418 28.309 28.738 -0.018 0.000 0.898 51 Q HN 0.627 nan 8.270 nan 0.000 0.424 52 Q N -0.214 119.502 119.800 -0.141 0.000 2.124 52 Q HA -0.058 4.284 4.340 0.004 0.000 0.202 52 Q C 1.923 177.786 176.000 -0.230 0.000 0.977 52 Q CA 1.461 57.162 55.803 -0.169 0.000 0.850 52 Q CB -0.366 28.260 28.738 -0.186 0.000 0.901 52 Q HN 0.367 nan 8.270 nan 0.000 0.429 53 A N 0.559 123.143 122.820 -0.394 0.000 1.902 53 A HA -0.226 4.097 4.320 0.004 0.000 0.217 53 A C 2.082 179.544 177.584 -0.203 0.000 1.181 53 A CA 1.578 53.280 52.037 -0.557 0.000 0.623 53 A CB -0.498 17.789 19.000 -1.187 0.000 0.818 53 A HN 0.408 nan 8.150 nan 0.000 0.443 54 Q N -0.281 119.555 119.800 0.060 0.000 2.084 54 Q HA -0.178 4.165 4.340 0.004 0.000 0.202 54 Q C 1.939 178.006 176.000 0.113 0.000 0.978 54 Q CA 1.693 57.628 55.803 0.221 0.000 0.844 54 Q CB -0.285 28.572 28.738 0.198 0.000 0.898 54 Q HN 0.813 nan 8.270 nan 0.000 0.426 55 N N -0.457 118.266 118.700 0.039 0.000 2.069 55 N HA -0.165 4.577 4.740 0.004 0.000 0.191 55 N C 1.765 177.309 175.510 0.057 0.000 1.031 55 N CA 1.303 54.372 53.050 0.032 0.000 0.852 55 N CB 0.018 38.499 38.487 -0.011 0.000 1.018 55 N HN 0.001 nan 8.380 nan 0.000 0.423 56 V N 1.673 121.592 119.914 0.008 0.000 2.358 56 V HA -0.252 3.871 4.120 0.004 0.000 0.246 56 V C 2.505 178.557 176.094 -0.069 0.000 1.047 56 V CA 1.855 64.153 62.300 -0.003 0.000 1.035 56 V CB -0.696 31.090 31.823 -0.062 0.000 0.658 56 V HN 0.472 nan 8.190 nan 0.000 0.452 57 Q N -0.056 119.746 119.800 0.003 0.000 2.230 57 Q HA -0.168 4.175 4.340 0.004 0.000 0.202 57 Q C 2.228 178.309 176.000 0.134 0.000 0.963 57 Q CA 2.027 57.877 55.803 0.078 0.000 0.866 57 Q CB -0.403 28.493 28.738 0.263 0.000 0.931 57 Q HN 0.508 nan 8.270 nan 0.000 0.452 58 S N -0.502 115.283 115.700 0.141 0.000 2.383 58 S HA -0.170 4.303 4.470 0.004 0.000 0.227 58 S C 1.690 176.401 174.600 0.184 0.000 1.026 58 S CA 0.885 59.169 58.200 0.140 0.000 0.981 58 S CB -0.506 62.763 63.200 0.115 0.000 0.818 58 S HN 0.699 nan 8.310 nan 0.000 0.472 59 Y N 1.944 122.278 120.300 0.056 0.000 2.133 59 Y HA -0.062 4.490 4.550 0.004 0.000 0.287 59 Y C 2.180 178.134 175.900 0.091 0.000 1.134 59 Y CA 2.226 60.365 58.100 0.065 0.000 1.133 59 Y CB -1.321 37.193 38.460 0.088 0.000 0.987 59 Y HN 0.391 nan 8.280 nan 0.000 0.502 60 H N -0.811 118.108 119.070 -0.252 0.000 2.387 60 H HA -0.095 4.463 4.556 0.004 0.000 0.299 60 H C 2.449 177.688 175.328 -0.148 0.000 1.090 60 H CA 1.932 57.760 56.048 -0.368 0.000 1.332 60 H CB -0.682 29.061 29.762 -0.032 0.000 1.386 60 H HN 0.298 nan 8.280 nan 0.000 0.516 61 V N 0.097 120.092 119.914 0.135 0.000 2.331 61 V HA -0.086 4.036 4.120 0.004 0.000 0.242 61 V C 2.300 178.430 176.094 0.061 0.000 1.034 61 V CA 1.527 63.900 62.300 0.122 0.000 1.027 61 V CB -0.098 31.803 31.823 0.130 0.000 0.667 61 V HN 0.287 nan 8.190 nan 0.000 0.457 62 R N -0.002 120.535 120.500 0.061 0.000 2.066 62 R HA 0.014 4.357 4.340 0.004 0.000 0.224 62 R C 2.212 178.529 176.300 0.027 0.000 1.122 62 R CA 1.191 57.319 56.100 0.047 0.000 0.974 62 R CB -0.328 30.008 30.300 0.060 0.000 0.871 62 R HN 0.486 nan 8.270 nan 0.000 0.435 63 N N 0.836 119.564 118.700 0.046 0.000 2.092 63 N HA -0.102 4.640 4.740 0.004 0.000 0.189 63 N C 1.533 176.992 175.510 -0.085 0.000 1.040 63 N CA 1.091 54.162 53.050 0.035 0.000 0.845 63 N CB -0.176 38.425 38.487 0.190 0.000 1.017 63 N HN 0.026 nan 8.380 nan 0.000 0.426 64 L N 0.668 121.738 121.223 -0.254 0.000 2.599 64 L HA 0.206 4.549 4.340 0.004 0.000 0.230 64 L C 1.075 177.725 176.870 -0.366 0.000 1.141 64 L CA 0.363 54.899 54.840 -0.506 0.000 0.877 64 L CB -1.138 40.248 42.059 -1.123 0.000 1.009 64 L HN 0.345 nan 8.230 nan 0.000 0.447 65 G N -1.616 107.100 108.800 -0.140 0.000 2.341 65 G HA2 -0.298 3.665 3.960 0.004 0.000 0.292 65 G HA3 -0.298 3.665 3.960 0.004 0.000 0.292 65 G C 0.006 174.998 174.900 0.154 0.000 1.021 65 G CA 0.088 45.191 45.100 0.005 0.000 0.905 65 G HN 0.164 nan 8.290 nan 0.000 0.508 66 W N -1.363 119.908 121.300 -0.048 0.000 2.253 66 W HA 0.532 5.194 4.660 0.004 0.000 0.348 66 W C 1.871 178.379 176.519 -0.019 0.000 1.229 66 W CA -1.170 56.145 57.345 -0.051 0.000 1.335 66 W CB 0.220 29.628 29.460 -0.087 0.000 1.165 66 W HN 0.524 nan 8.180 nan 0.000 0.631 67 c N -0.955 117.741 118.600 0.160 0.000 2.500 67 c HA 0.130 4.703 4.570 0.004 0.000 0.273 67 c C 0.153 174.287 174.090 0.074 0.000 1.428 67 c CA 0.505 56.876 56.329 0.070 0.000 1.766 67 c CB -1.299 41.209 42.510 -0.003 0.000 1.817 67 c HN 0.566 nan 8.230 nan 0.000 0.543 68 D N -2.154 118.320 120.400 0.124 0.000 2.926 68 D HA 0.158 4.800 4.640 0.004 0.000 0.282 68 D C -0.974 175.461 176.300 0.225 0.000 1.201 68 D CA -0.372 53.711 54.000 0.138 0.000 0.735 68 D CB 1.170 42.014 40.800 0.073 0.000 1.257 68 D HN 0.056 nan 8.370 nan 0.000 0.428 69 V N 1.703 121.748 119.914 0.219 0.000 2.790 69 V HA 0.299 4.421 4.120 0.004 0.000 0.304 69 V C 1.667 177.879 176.094 0.197 0.000 1.142 69 V CA 1.791 64.211 62.300 0.200 0.000 1.282 69 V CB 0.900 32.792 31.823 0.114 0.000 0.877 69 V HN 0.712 nan 8.190 nan 0.000 0.504 70 G N 5.549 114.569 108.800 0.367 0.000 2.422 70 G HA2 -0.143 3.819 3.960 0.004 0.000 0.218 70 G HA3 -0.143 3.819 3.960 0.004 0.000 0.218 70 G C 0.291 175.108 174.900 -0.139 0.000 1.140 70 G CA 0.516 45.602 45.100 -0.023 0.000 0.775 70 G HN 0.725 nan 8.290 nan 0.000 0.545 71 Y N 0.137 120.544 120.300 0.177 0.000 2.326 71 Y HA 0.280 4.833 4.550 0.004 0.000 0.333 71 Y C 1.400 177.259 175.900 -0.068 0.000 1.240 71 Y CA -0.602 57.526 58.100 0.046 0.000 1.365 71 Y CB 0.536 38.999 38.460 0.005 0.000 1.289 71 Y HN -0.053 nan 8.280 nan 0.000 0.548 72 N N 0.248 118.954 118.700 0.010 0.000 2.270 72 N HA 0.040 4.783 4.740 0.004 0.000 0.181 72 N C -1.129 173.908 175.510 -0.787 0.000 1.016 72 N CA 0.981 53.829 53.050 -0.337 0.000 0.870 72 N CB 0.083 38.421 38.487 -0.248 0.000 0.979 72 N HN 0.382 nan 8.380 nan 0.000 0.431 73 F N -0.572 119.328 119.950 -0.084 0.000 2.641 73 F HA 0.415 4.944 4.527 0.004 0.000 0.308 73 F C -1.140 174.574 175.800 -0.142 0.000 1.105 73 F CA -1.030 56.885 58.000 -0.143 0.000 0.964 73 F CB 1.433 40.272 39.000 -0.268 0.000 1.294 73 F HN -0.328 nan 8.300 nan 0.000 0.442 74 L N 4.288 125.540 121.223 0.049 0.000 2.346 74 L HA 0.558 4.900 4.340 0.004 0.000 0.276 74 L C -0.683 176.151 176.870 -0.059 0.000 1.006 74 L CA -0.740 54.046 54.840 -0.090 0.000 0.817 74 L CB 1.755 43.721 42.059 -0.155 0.000 1.272 74 L HN 0.410 nan 8.230 nan 0.000 0.421 75 I N 2.002 122.429 120.570 -0.237 0.000 2.359 75 I HA 0.525 4.697 4.170 0.004 0.000 0.294 75 I C 0.753 176.808 176.117 -0.104 0.000 0.987 75 I CA -0.148 60.977 61.300 -0.291 0.000 1.225 75 I CB 1.459 38.931 38.000 -0.880 0.000 1.366 75 I HN 0.612 nan 8.210 nan 0.000 0.466 76 G N 4.008 112.846 108.800 0.062 0.000 2.509 76 G HA2 0.436 4.399 3.960 0.004 0.000 0.328 76 G HA3 0.436 4.399 3.960 0.004 0.000 0.328 76 G C 0.220 175.200 174.900 0.133 0.000 1.194 76 G CA -0.313 44.861 45.100 0.124 0.000 0.967 76 G HN 0.667 nan 8.290 nan 0.000 0.488 77 E N -0.354 119.938 120.200 0.154 0.000 2.489 77 E HA -0.038 4.314 4.350 0.004 0.000 0.193 77 E C 0.695 177.363 176.600 0.114 0.000 1.057 77 E CA 0.196 56.686 56.400 0.150 0.000 0.866 77 E CB 0.405 30.209 29.700 0.174 0.000 0.916 77 E HN 0.617 nan 8.360 nan 0.000 0.500 78 D N -0.489 119.980 120.400 0.116 0.000 2.340 78 D HA 0.006 4.648 4.640 0.004 0.000 0.220 78 D C 1.246 177.590 176.300 0.073 0.000 1.039 78 D CA 0.561 54.619 54.000 0.098 0.000 0.866 78 D CB 0.171 41.044 40.800 0.121 0.000 0.913 78 D HN 0.143 nan 8.370 nan 0.000 0.523 79 G N 0.220 109.060 108.800 0.068 0.000 2.136 79 G HA2 -0.231 3.731 3.960 0.004 0.000 0.242 79 G HA3 -0.231 3.731 3.960 0.004 0.000 0.242 79 G C -0.077 174.818 174.900 -0.009 0.000 0.989 79 G CA 0.340 45.459 45.100 0.030 0.000 0.682 79 G HN 0.397 nan 8.290 nan 0.000 0.522 80 L N -0.360 120.863 121.223 0.000 0.000 2.322 80 L HA 0.764 5.106 4.340 0.004 0.000 0.269 80 L C 0.190 176.949 176.870 -0.185 0.000 1.012 80 L CA -1.317 53.448 54.840 -0.124 0.000 0.815 80 L CB 2.146 44.084 42.059 -0.201 0.000 1.295 80 L HN -0.088 nan 8.230 nan 0.000 0.438 81 V N 1.419 121.136 119.914 -0.328 0.000 2.417 81 V HA 0.332 4.454 4.120 0.004 0.000 0.291 81 V C -1.065 174.796 176.094 -0.388 0.000 1.024 81 V CA -0.476 61.670 62.300 -0.256 0.000 0.861 81 V CB 1.501 33.187 31.823 -0.230 0.000 0.985 81 V HN 0.396 nan 8.190 nan 0.000 0.436 82 Y N 2.545 122.802 120.300 -0.072 0.000 2.353 82 Y HA 0.323 4.875 4.550 0.004 0.000 0.340 82 Y C 0.711 176.656 175.900 0.076 0.000 0.972 82 Y CA -0.460 57.576 58.100 -0.107 0.000 1.157 82 Y CB 1.021 39.187 38.460 -0.491 0.000 1.157 82 Y HN 0.640 nan 8.280 nan 0.000 0.495 83 E N 2.737 123.152 120.200 0.358 0.000 2.493 83 E HA 0.100 4.452 4.350 0.004 0.000 0.255 83 E C 0.369 177.129 176.600 0.267 0.000 0.999 83 E CA 0.206 56.777 56.400 0.286 0.000 0.934 83 E CB 0.517 30.388 29.700 0.285 0.000 0.940 83 E HN 0.964 nan 8.360 nan 0.000 0.473 84 G N 4.269 112.997 108.800 -0.120 0.000 3.380 84 G HA2 -0.005 3.957 3.960 0.004 0.000 0.188 84 G HA3 -0.005 3.957 3.960 0.004 0.000 0.188 84 G C 0.669 175.529 174.900 -0.066 0.000 1.892 84 G CA -0.376 44.729 45.100 0.009 0.000 0.912 84 G HN 0.580 nan 8.290 nan 0.000 0.609 85 R N 0.794 121.200 120.500 -0.156 0.000 2.323 85 R HA 0.177 4.520 4.340 0.004 0.000 0.198 85 R C 1.525 177.666 176.300 -0.265 0.000 0.988 85 R CA 0.495 56.509 56.100 -0.144 0.000 1.041 85 R CB -0.562 29.683 30.300 -0.092 0.000 0.926 85 R HN 0.684 nan 8.270 nan 0.000 0.476 86 G N 0.902 109.334 108.800 -0.614 0.000 2.622 86 G HA2 -0.316 3.646 3.960 0.004 0.000 0.272 86 G HA3 -0.316 3.646 3.960 0.004 0.000 0.272 86 G C 0.245 174.897 174.900 -0.413 0.000 1.308 86 G CA 0.259 44.864 45.100 -0.825 0.000 0.919 86 G HN 0.517 nan 8.290 nan 0.000 0.565 87 W N -0.268 121.049 121.300 0.027 0.000 2.519 87 W HA 0.108 4.770 4.660 0.004 0.000 0.266 87 W C 2.459 179.016 176.519 0.063 0.000 1.253 87 W CA 0.824 58.246 57.345 0.128 0.000 1.274 87 W CB -0.005 29.551 29.460 0.161 0.000 1.114 87 W HN 0.522 nan 8.180 nan 0.000 0.596 88 N N -0.795 118.045 118.700 0.233 0.000 2.220 88 N HA 0.081 4.824 4.740 0.004 0.000 0.195 88 N C -0.177 175.385 175.510 0.086 0.000 1.123 88 N CA 0.041 53.184 53.050 0.155 0.000 0.874 88 N CB 0.537 39.100 38.487 0.127 0.000 0.995 88 N HN -0.191 nan 8.380 nan 0.000 0.498 89 I N 1.516 122.118 120.570 0.053 0.000 2.362 89 I HA 0.149 4.321 4.170 0.004 0.000 0.289 89 I C 0.225 176.351 176.117 0.015 0.000 0.994 89 I CA -0.950 60.360 61.300 0.018 0.000 1.158 89 I CB 1.431 39.425 38.000 -0.011 0.000 1.315 89 I HN 0.009 nan 8.210 nan 0.000 0.451 90 K N 4.345 124.751 120.400 0.010 0.000 2.440 90 K HA 0.078 4.401 4.320 0.004 0.000 0.275 90 K C 0.621 177.200 176.600 -0.034 0.000 1.082 90 K CA 0.156 56.444 56.287 0.001 0.000 1.135 90 K CB 0.405 32.889 32.500 -0.028 0.000 0.864 90 K HN 0.889 nan 8.250 nan 0.000 0.479 91 G N 2.169 110.982 108.800 0.022 0.000 2.653 91 G HA2 0.407 4.370 3.960 0.004 0.000 0.265 91 G HA3 0.407 4.370 3.960 0.004 0.000 0.265 91 G C -0.786 174.001 174.900 -0.189 0.000 1.237 91 G CA -0.256 44.858 45.100 0.024 0.000 0.946 91 G HN 0.704 nan 8.290 nan 0.000 0.522 92 A N -0.317 122.334 122.820 -0.281 0.000 3.030 92 A HA 0.602 4.924 4.320 0.004 0.000 0.335 92 A C 0.048 177.430 177.584 -0.338 0.000 1.089 92 A CA -0.202 51.511 52.037 -0.540 0.000 0.807 92 A CB 0.025 18.355 19.000 -1.116 0.000 1.099 92 A HN 1.015 nan 8.150 nan 0.000 0.474 93 H N -2.479 116.524 119.070 -0.111 0.000 3.794 93 H HA 0.573 5.132 4.556 0.004 0.000 0.258 93 H C 0.603 175.963 175.328 0.054 0.000 1.120 93 H CA 0.755 56.799 56.048 -0.006 0.000 1.166 93 H CB 0.582 30.387 29.762 0.071 0.000 1.517 93 H HN 0.495 nan 8.280 nan 0.000 0.615 94 A N 0.667 123.415 122.820 -0.120 0.000 2.630 94 A HA 0.693 5.015 4.320 0.004 0.000 0.287 94 A C 1.028 178.700 177.584 0.146 0.000 1.040 94 A CA 0.176 52.306 52.037 0.155 0.000 0.971 94 A CB -0.277 18.858 19.000 0.224 0.000 1.241 94 A HN 1.048 nan 8.150 nan 0.000 0.558 95 G N 0.386 109.211 108.800 0.041 0.000 2.756 95 G HA2 -0.098 3.865 3.960 0.004 0.000 0.678 95 G HA3 -0.098 3.865 3.960 0.004 0.000 0.678 95 G C -1.614 173.293 174.900 0.011 0.000 1.349 95 G CA -0.186 44.944 45.100 0.049 0.000 0.847 95 G HN 0.135 nan 8.290 nan 0.000 0.548 96 P HA 0.010 nan 4.420 nan 0.000 0.229 96 P C 1.654 178.899 177.300 -0.091 0.000 1.160 96 P CA 1.869 64.936 63.100 -0.056 0.000 0.777 96 P CB 0.022 31.694 31.700 -0.047 0.000 0.814 97 T N -1.379 113.111 114.554 -0.106 0.000 2.770 97 T HA -0.095 4.257 4.350 0.004 0.000 0.263 97 T C 1.362 175.799 174.700 -0.438 0.000 1.039 97 T CA 1.391 63.303 62.100 -0.314 0.000 1.142 97 T CB -0.660 67.955 68.868 -0.422 0.000 0.868 97 T HN 0.194 nan 8.240 nan 0.000 0.435 98 W N 1.461 122.709 121.300 -0.087 0.000 2.576 98 W HA 0.197 4.858 4.660 0.003 0.000 0.275 98 W C 2.263 178.730 176.519 -0.087 0.000 1.241 98 W CA -0.478 56.810 57.345 -0.093 0.000 1.328 98 W CB -0.395 29.029 29.460 -0.060 0.000 1.092 98 W HN 0.107 nan 8.180 nan 0.000 0.586 99 N N 1.066 119.772 118.700 0.011 0.000 2.021 99 N HA -0.191 4.551 4.740 0.004 0.000 0.198 99 N C -0.760 174.743 175.510 -0.013 0.000 1.041 99 N CA 2.066 55.042 53.050 -0.123 0.000 0.862 99 N CB -2.221 36.138 38.487 -0.214 0.000 1.048 99 N HN 0.090 nan 8.380 nan 0.000 0.427 100 P HA -0.067 nan 4.420 nan 0.000 0.222 100 P C 1.264 178.597 177.300 0.056 0.000 1.147 100 P CA 1.111 64.209 63.100 -0.004 0.000 0.790 100 P CB -0.164 31.511 31.700 -0.042 0.000 0.780 101 I N -3.994 116.625 120.570 0.082 0.000 3.941 101 I HA 0.297 4.469 4.170 0.004 0.000 0.335 101 I C 0.236 176.565 176.117 0.353 0.000 1.402 101 I CA -0.433 60.974 61.300 0.178 0.000 1.112 101 I CB 0.063 38.123 38.000 0.101 0.000 1.043 101 I HN -0.138 nan 8.210 nan 0.000 0.395 102 S N 0.599 116.501 115.700 0.337 0.000 2.651 102 S HA 0.665 5.138 4.470 0.004 0.000 0.279 102 S C -0.897 173.937 174.600 0.390 0.000 1.148 102 S CA -0.823 57.635 58.200 0.431 0.000 0.837 102 S CB 2.497 66.008 63.200 0.518 0.000 1.138 102 S HN 0.082 nan 8.310 nan 0.000 0.478 103 I N 1.416 122.189 120.570 0.338 0.000 2.392 103 I HA 0.528 4.700 4.170 0.004 0.000 0.295 103 I C 0.703 176.832 176.117 0.021 0.000 0.985 103 I CA -0.328 61.114 61.300 0.236 0.000 1.221 103 I CB 1.120 39.273 38.000 0.255 0.000 1.366 103 I HN 1.010 nan 8.210 nan 0.000 0.467 104 G N 7.130 115.757 108.800 -0.289 0.000 2.522 104 G HA2 0.635 4.598 3.960 0.004 0.000 0.318 104 G HA3 0.635 4.598 3.960 0.004 0.000 0.318 104 G C -0.518 174.264 174.900 -0.196 0.000 1.192 104 G CA -0.347 44.303 45.100 -0.750 0.000 0.988 104 G HN 0.592 nan 8.290 nan 0.000 0.480 105 I N 0.664 121.183 120.570 -0.087 0.000 2.412 105 I HA 0.853 5.025 4.170 0.004 0.000 0.296 105 I C -0.116 175.937 176.117 -0.106 0.000 0.987 105 I CA -0.838 60.437 61.300 -0.042 0.000 1.180 105 I CB 2.422 40.416 38.000 -0.011 0.000 1.340 105 I HN 0.308 nan 8.210 nan 0.000 0.455 106 S N 5.376 120.927 115.700 -0.249 0.000 2.541 106 S HA 0.655 5.127 4.470 0.004 0.000 0.280 106 S C -1.109 173.381 174.600 -0.183 0.000 1.112 106 S CA -0.613 57.418 58.200 -0.281 0.000 0.925 106 S CB 0.956 63.551 63.200 -1.009 0.000 1.067 106 S HN 0.522 nan 8.310 nan 0.000 0.479 107 F N 3.269 123.182 119.950 -0.062 0.000 2.404 107 F HA 0.443 4.972 4.527 0.004 0.000 0.345 107 F C 0.867 176.755 175.800 0.146 0.000 1.110 107 F CA -0.696 57.333 58.000 0.047 0.000 1.130 107 F CB 1.348 40.355 39.000 0.012 0.000 1.129 107 F HN 0.371 nan 8.300 nan 0.000 0.500 108 M N 4.053 123.786 119.600 0.222 0.000 2.264 108 M HA 0.430 4.912 4.480 0.004 0.000 0.340 108 M C 0.380 176.819 176.300 0.231 0.000 1.420 108 M CA 0.189 55.573 55.300 0.141 0.000 1.254 108 M CB -0.173 32.421 32.600 -0.009 0.000 1.575 108 M HN 0.863 nan 8.290 nan 0.000 0.452 109 G N 2.191 111.062 108.800 0.118 0.000 2.369 109 G HA2 -0.039 3.923 3.960 0.004 0.000 0.293 109 G HA3 -0.039 3.923 3.960 0.004 0.000 0.293 109 G C -1.963 172.640 174.900 -0.496 0.000 1.301 109 G CA -0.935 44.072 45.100 -0.155 0.000 0.913 109 G HN 0.518 nan 8.290 nan 0.000 0.540 110 N N -0.108 118.180 118.700 -0.688 0.000 2.511 110 N HA 0.472 5.214 4.740 0.004 0.000 0.249 110 N C -0.877 174.261 175.510 -0.619 0.000 0.971 110 N CA -0.503 52.126 53.050 -0.701 0.000 0.938 110 N CB 0.762 39.015 38.487 -0.390 0.000 1.131 110 N HN 0.441 nan 8.380 nan 0.000 0.505 111 Y N 2.340 122.697 120.300 0.095 0.000 2.811 111 Y HA 0.198 4.750 4.550 0.004 0.000 0.330 111 Y C 1.434 177.405 175.900 0.118 0.000 1.081 111 Y CA -0.341 57.826 58.100 0.112 0.000 1.408 111 Y CB 0.331 38.833 38.460 0.070 0.000 1.235 111 Y HN 0.490 nan 8.280 nan 0.000 0.529 112 M N 0.459 120.155 119.600 0.160 0.000 2.236 112 M HA -0.042 4.441 4.480 0.004 0.000 0.266 112 M C 1.135 177.471 176.300 0.060 0.000 1.070 112 M CA 1.877 57.247 55.300 0.117 0.000 1.137 112 M CB 0.148 32.804 32.600 0.094 0.000 1.378 112 M HN 0.161 nan 8.290 nan 0.000 0.426 113 N N -1.054 117.664 118.700 0.029 0.000 2.193 113 N HA 0.157 4.900 4.740 0.004 0.000 0.210 113 N C -0.308 175.211 175.510 0.016 0.000 1.215 113 N CA 0.083 53.142 53.050 0.016 0.000 0.901 113 N CB 0.836 39.322 38.487 -0.000 0.000 1.060 113 N HN 0.292 nan 8.380 nan 0.000 0.508 114 R N 0.483 120.994 120.500 0.018 0.000 2.596 114 R HA 0.539 4.881 4.340 0.004 0.000 0.267 114 R C -0.555 175.837 176.300 0.152 0.000 1.026 114 R CA -0.614 55.511 56.100 0.041 0.000 1.087 114 R CB 1.966 32.240 30.300 -0.043 0.000 1.132 114 R HN -0.236 nan 8.270 nan 0.000 0.531 115 V N 2.472 122.454 119.914 0.114 0.000 2.581 115 V HA 0.380 4.502 4.120 0.004 0.000 0.303 115 V C -2.193 173.951 176.094 0.082 0.000 1.041 115 V CA -2.399 59.944 62.300 0.072 0.000 0.907 115 V CB 2.214 34.043 31.823 0.010 0.000 0.994 115 V HN 0.652 nan 8.190 nan 0.000 0.442 116 P HA 0.399 nan 4.420 nan 0.000 0.276 116 P C -2.805 174.504 177.300 0.015 0.000 1.244 116 P CA -1.745 61.330 63.100 -0.041 0.000 0.801 116 P CB 0.059 31.543 31.700 -0.359 0.000 1.006 117 P HA 0.160 nan 4.420 nan 0.000 0.272 117 P C -2.044 175.290 177.300 0.057 0.000 1.223 117 P CA -1.564 61.567 63.100 0.051 0.000 0.784 117 P CB -0.366 31.369 31.700 0.058 0.000 0.923 118 P HA -0.192 nan 4.420 nan 0.000 0.218 118 P C 1.335 178.669 177.300 0.056 0.000 1.147 118 P CA 1.861 64.990 63.100 0.049 0.000 0.827 118 P CB -0.176 31.544 31.700 0.033 0.000 0.778 119 R N -1.406 119.126 120.500 0.054 0.000 2.240 119 R HA 0.264 4.607 4.340 0.004 0.000 0.203 119 R C 1.980 178.317 176.300 0.061 0.000 1.011 119 R CA 0.998 57.125 56.100 0.046 0.000 1.007 119 R CB -0.886 29.436 30.300 0.037 0.000 0.911 119 R HN 0.041 nan 8.270 nan 0.000 0.468 120 A N 1.535 124.417 122.820 0.103 0.000 1.898 120 A HA 0.029 4.351 4.320 0.004 0.000 0.214 120 A C 1.993 179.710 177.584 0.222 0.000 1.183 120 A CA 0.525 52.652 52.037 0.150 0.000 0.622 120 A CB -0.223 18.919 19.000 0.238 0.000 0.824 120 A HN 0.170 nan 8.150 nan 0.000 0.444 121 L N -0.124 121.245 121.223 0.242 0.000 2.012 121 L HA -0.111 4.232 4.340 0.004 0.000 0.210 121 L C 2.517 179.468 176.870 0.135 0.000 1.073 121 L CA 1.955 56.961 54.840 0.277 0.000 0.748 121 L CB -0.980 41.205 42.059 0.209 0.000 0.891 121 L HN 0.391 nan 8.230 nan 0.000 0.431 122 R N -1.210 119.327 120.500 0.061 0.000 2.073 122 R HA -0.144 4.199 4.340 0.004 0.000 0.234 122 R C 2.261 178.542 176.300 -0.032 0.000 1.134 122 R CA 1.344 57.442 56.100 -0.004 0.000 0.952 122 R CB -0.377 29.922 30.300 -0.002 0.000 0.850 122 R HN 0.399 nan 8.270 nan 0.000 0.433 123 A N 0.803 123.609 122.820 -0.024 0.000 1.869 123 A HA -0.271 4.052 4.320 0.004 0.000 0.218 123 A C 2.347 179.870 177.584 -0.102 0.000 1.203 123 A CA 2.238 54.232 52.037 -0.072 0.000 0.638 123 A CB -1.175 17.776 19.000 -0.082 0.000 0.831 123 A HN 0.516 nan 8.150 nan 0.000 0.450 124 A N -1.437 121.343 122.820 -0.067 0.000 1.865 124 A HA -0.229 4.094 4.320 0.004 0.000 0.217 124 A C 2.135 179.659 177.584 -0.100 0.000 1.191 124 A CA 1.839 53.843 52.037 -0.055 0.000 0.623 124 A CB -0.621 18.496 19.000 0.196 0.000 0.826 124 A HN 0.574 nan 8.150 nan 0.000 0.444 125 Q N -0.273 119.432 119.800 -0.159 0.000 2.077 125 Q HA -0.223 4.120 4.340 0.004 0.000 0.206 125 Q C 2.024 177.922 176.000 -0.170 0.000 0.989 125 Q CA 1.743 57.383 55.803 -0.272 0.000 0.853 125 Q CB -0.711 27.856 28.738 -0.284 0.000 0.907 125 Q HN 0.864 nan 8.270 nan 0.000 0.418 126 N N 0.309 118.933 118.700 -0.127 0.000 2.166 126 N HA -0.161 4.581 4.740 0.004 0.000 0.186 126 N C 1.933 177.380 175.510 -0.105 0.000 1.019 126 N CA 0.551 53.539 53.050 -0.103 0.000 0.856 126 N CB 0.080 38.516 38.487 -0.085 0.000 0.993 126 N HN 0.092 nan 8.380 nan 0.000 0.426 127 L N 1.835 122.977 121.223 -0.134 0.000 1.989 127 L HA -0.124 4.219 4.340 0.004 0.000 0.211 127 L C 2.166 178.993 176.870 -0.072 0.000 1.071 127 L CA 1.419 56.166 54.840 -0.155 0.000 0.749 127 L CB -0.833 41.050 42.059 -0.293 0.000 0.890 127 L HN 0.196 nan 8.230 nan 0.000 0.431 128 L N -0.481 120.672 121.223 -0.117 0.000 2.013 128 L HA -0.261 4.081 4.340 0.004 0.000 0.212 128 L C 2.715 179.481 176.870 -0.173 0.000 1.073 128 L CA 1.417 56.149 54.840 -0.180 0.000 0.753 128 L CB -1.208 40.732 42.059 -0.198 0.000 0.890 128 L HN 0.437 nan 8.230 nan 0.000 0.432 129 A N -0.686 122.067 122.820 -0.112 0.000 1.883 129 A HA -0.306 4.016 4.320 0.004 0.000 0.217 129 A C 2.527 180.051 177.584 -0.100 0.000 1.186 129 A CA 1.927 53.913 52.037 -0.085 0.000 0.624 129 A CB -1.381 17.579 19.000 -0.068 0.000 0.822 129 A HN 0.594 nan 8.150 nan 0.000 0.444 130 c N -0.641 117.908 118.600 -0.086 0.000 2.336 130 c HA -0.149 4.424 4.570 0.004 0.000 0.275 130 c C 3.002 176.949 174.090 -0.238 0.000 1.175 130 c CA 1.733 58.007 56.329 -0.092 0.000 1.771 130 c CB -1.664 40.849 42.510 0.005 0.000 2.030 130 c HN 0.681 nan 8.230 nan 0.000 0.442 131 G N -0.412 108.197 108.800 -0.318 0.000 2.556 131 G HA2 -0.266 3.696 3.960 0.004 0.000 0.220 131 G HA3 -0.266 3.696 3.960 0.004 0.000 0.220 131 G C 1.705 176.297 174.900 -0.513 0.000 1.156 131 G CA 1.584 46.203 45.100 -0.802 0.000 0.766 131 G HN 0.522 nan 8.290 nan 0.000 0.583 132 V N 1.348 121.081 119.914 -0.302 0.000 2.295 132 V HA -0.104 4.019 4.120 0.004 0.000 0.246 132 V C 3.334 179.333 176.094 -0.158 0.000 1.049 132 V CA 2.132 64.326 62.300 -0.177 0.000 1.024 132 V CB -0.828 30.955 31.823 -0.066 0.000 0.648 132 V HN 0.515 nan 8.190 nan 0.000 0.447 133 A N -0.629 122.099 122.820 -0.153 0.000 1.972 133 A HA -0.151 4.172 4.320 0.004 0.000 0.219 133 A C 2.031 179.523 177.584 -0.153 0.000 1.169 133 A CA 1.553 53.517 52.037 -0.122 0.000 0.635 133 A CB -0.454 18.486 19.000 -0.100 0.000 0.810 133 A HN 0.417 nan 8.150 nan 0.000 0.446 134 L N -1.546 119.531 121.223 -0.243 0.000 2.313 134 L HA 0.154 4.496 4.340 0.004 0.000 0.214 134 L C 1.987 178.713 176.870 -0.240 0.000 1.119 134 L CA 1.485 56.160 54.840 -0.275 0.000 0.809 134 L CB -0.926 40.854 42.059 -0.464 0.000 0.933 134 L HN 0.699 nan 8.230 nan 0.000 0.449 135 G N -2.046 106.618 108.800 -0.227 0.000 2.175 135 G HA2 -0.313 3.650 3.960 0.004 0.000 0.244 135 G HA3 -0.313 3.650 3.960 0.004 0.000 0.244 135 G C 1.316 176.102 174.900 -0.191 0.000 0.982 135 G CA 0.771 45.774 45.100 -0.162 0.000 0.641 135 G HN 0.528 nan 8.290 nan 0.000 0.527 136 A N -0.444 122.170 122.820 -0.343 0.000 1.898 136 A HA 0.528 4.851 4.320 0.004 0.000 0.216 136 A C 1.307 178.785 177.584 -0.176 0.000 1.181 136 A CA 1.432 53.266 52.037 -0.338 0.000 0.620 136 A CB -0.065 18.432 19.000 -0.838 0.000 0.819 136 A HN 0.804 nan 8.150 nan 0.000 0.442 137 L N -0.559 120.531 121.223 -0.222 0.000 2.334 137 L HA 0.384 4.727 4.340 0.004 0.000 0.272 137 L C 0.362 177.211 176.870 -0.035 0.000 1.020 137 L CA -0.992 53.781 54.840 -0.112 0.000 0.812 137 L CB 1.316 43.216 42.059 -0.265 0.000 1.264 137 L HN 0.208 nan 8.230 nan 0.000 0.439 138 R N 0.297 120.829 120.500 0.052 0.000 2.679 138 R HA 0.016 4.359 4.340 0.004 0.000 0.268 138 R C 1.221 177.629 176.300 0.179 0.000 1.044 138 R CA 0.226 56.377 56.100 0.085 0.000 1.105 138 R CB 0.775 31.122 30.300 0.079 0.000 0.989 138 R HN 0.834 nan 8.270 nan 0.000 0.447 139 S N 1.260 117.037 115.700 0.129 0.000 2.419 139 S HA -0.150 4.322 4.470 0.004 0.000 0.233 139 S C 1.062 175.792 174.600 0.217 0.000 1.016 139 S CA 1.148 59.449 58.200 0.168 0.000 0.974 139 S CB -0.173 63.080 63.200 0.088 0.000 0.786 139 S HN 0.763 nan 8.310 nan 0.000 0.492 140 N N 1.090 119.877 118.700 0.144 0.000 2.320 140 N HA 0.053 4.796 4.740 0.004 0.000 0.237 140 N C -0.110 175.426 175.510 0.043 0.000 1.129 140 N CA -0.863 52.229 53.050 0.070 0.000 0.854 140 N CB -1.168 37.325 38.487 0.009 0.000 1.083 140 N HN 0.671 nan 8.380 nan 0.000 0.504 141 Y N -0.102 120.254 120.300 0.093 0.000 2.788 141 Y HA 0.215 4.767 4.550 0.005 0.000 0.341 141 Y C 0.096 176.065 175.900 0.115 0.000 1.258 141 Y CA -0.814 57.300 58.100 0.024 0.000 1.503 141 Y CB 0.292 38.749 38.460 -0.005 0.000 1.325 141 Y HN -0.006 nan 8.280 nan 0.000 0.614 142 E N 2.319 122.560 120.200 0.069 0.000 2.242 142 E HA 0.553 4.905 4.350 0.004 0.000 0.275 142 E C -1.240 175.518 176.600 0.262 0.000 1.002 142 E CA -1.036 55.416 56.400 0.087 0.000 0.841 142 E CB 1.913 31.636 29.700 0.037 0.000 1.109 142 E HN 0.553 nan 8.360 nan 0.000 0.394 143 V N 3.697 123.735 119.914 0.208 0.000 2.417 143 V HA 0.312 4.435 4.120 0.004 0.000 0.291 143 V C -0.229 175.862 176.094 -0.005 0.000 1.024 143 V CA -0.782 61.671 62.300 0.254 0.000 0.861 143 V CB 1.247 33.338 31.823 0.447 0.000 0.985 143 V HN 0.551 nan 8.190 nan 0.000 0.436 144 K N 2.753 123.164 120.400 0.018 0.000 2.267 144 K HA 0.687 5.010 4.320 0.004 0.000 0.246 144 K C 0.234 176.877 176.600 0.070 0.000 0.954 144 K CA -0.642 55.581 56.287 -0.107 0.000 0.824 144 K CB 2.521 34.888 32.500 -0.222 0.000 1.167 144 K HN 0.779 nan 8.250 nan 0.000 0.431 145 G N -0.412 108.502 108.800 0.189 0.000 2.537 145 G HA2 0.035 3.998 3.960 0.004 0.000 0.273 145 G HA3 0.035 3.998 3.960 0.004 0.000 0.273 145 G C 0.456 175.467 174.900 0.184 0.000 1.189 145 G CA -0.232 45.021 45.100 0.254 0.000 0.881 145 G HN 0.863 nan 8.290 nan 0.000 0.535 146 H N 0.434 119.534 119.070 0.051 0.000 2.389 146 H HA -0.122 4.436 4.556 0.004 0.000 0.299 146 H C 2.594 177.904 175.328 -0.029 0.000 1.081 146 H CA 1.344 57.402 56.048 0.016 0.000 1.345 146 H CB 0.289 30.078 29.762 0.045 0.000 1.393 146 H HN 0.590 nan 8.280 nan 0.000 0.520 147 R N 0.334 120.802 120.500 -0.053 0.000 2.285 147 R HA -0.077 4.266 4.340 0.004 0.000 0.213 147 R C 0.757 176.995 176.300 -0.104 0.000 1.068 147 R CA 1.505 57.500 56.100 -0.175 0.000 1.004 147 R CB -0.001 30.120 30.300 -0.298 0.000 0.873 147 R HN 0.323 nan 8.270 nan 0.000 0.467 148 D N 1.045 121.433 120.400 -0.020 0.000 2.317 148 D HA -0.049 4.593 4.640 0.004 0.000 0.211 148 D C 1.630 177.865 176.300 -0.108 0.000 0.966 148 D CA 1.274 55.263 54.000 -0.018 0.000 0.876 148 D CB 0.759 41.579 40.800 0.033 0.000 0.927 148 D HN 0.370 nan 8.370 nan 0.000 0.519 149 V N -3.801 116.021 119.914 -0.153 0.000 3.451 149 V HA 0.320 4.442 4.120 0.004 0.000 0.288 149 V C 0.195 176.270 176.094 -0.032 0.000 1.502 149 V CA -0.225 61.938 62.300 -0.230 0.000 1.026 149 V CB 0.819 32.174 31.823 -0.781 0.000 0.840 149 V HN -0.171 nan 8.190 nan 0.000 0.437 150 Q N 1.173 120.953 119.800 -0.034 0.000 2.472 150 Q HA 0.406 4.748 4.340 0.004 0.000 0.281 150 Q C -3.167 172.767 176.000 -0.110 0.000 0.997 150 Q CA -1.231 54.555 55.803 -0.029 0.000 0.828 150 Q CB 3.287 32.020 28.738 -0.009 0.000 1.443 150 Q HN 0.149 nan 8.270 nan 0.000 0.390 151 P HA 0.135 nan 4.420 nan 0.000 0.266 151 P C -0.686 176.538 177.300 -0.128 0.000 1.586 151 P CA 0.160 63.205 63.100 -0.091 0.000 1.088 151 P CB 0.476 32.150 31.700 -0.043 0.000 1.584 152 T N 1.681 116.121 114.554 -0.189 0.000 2.821 152 T HA 0.323 4.676 4.350 0.004 0.000 0.306 152 T C 0.973 175.567 174.700 -0.176 0.000 1.313 152 T CA -0.648 61.341 62.100 -0.185 0.000 1.012 152 T CB 0.930 69.615 68.868 -0.305 0.000 1.298 152 T HN 0.032 nan 8.240 nan 0.000 0.502 153 L N 1.515 122.669 121.223 -0.116 0.000 2.240 153 L HA 0.171 4.514 4.340 0.004 0.000 0.211 153 L C 1.723 178.473 176.870 -0.200 0.000 1.106 153 L CA 0.420 55.188 54.840 -0.121 0.000 0.793 153 L CB -0.267 41.777 42.059 -0.025 0.000 0.927 153 L HN 0.683 nan 8.230 nan 0.000 0.446 154 S N 1.392 116.956 115.700 -0.226 0.000 2.558 154 S HA 0.031 4.504 4.470 0.004 0.000 0.291 154 S C -1.451 173.032 174.600 -0.196 0.000 1.306 154 S CA -0.999 56.961 58.200 -0.401 0.000 1.056 154 S CB 0.623 63.796 63.200 -0.045 0.000 0.836 154 S HN 0.025 nan 8.310 nan 0.000 0.504 155 P HA 0.242 nan 4.420 nan 0.000 0.249 155 P C 0.627 177.681 177.300 -0.410 0.000 1.241 155 P CA 0.664 63.586 63.100 -0.298 0.000 0.781 155 P CB -0.856 30.799 31.700 -0.075 0.000 1.088 156 G N 0.675 109.270 108.800 -0.342 0.000 2.675 156 G HA2 -0.168 3.794 3.960 0.004 0.000 0.686 156 G HA3 -0.168 3.794 3.960 0.004 0.000 0.686 156 G C -0.140 174.787 174.900 0.044 0.000 1.215 156 G CA -0.347 44.771 45.100 0.031 0.000 0.777 156 G HN -0.049 nan 8.290 nan 0.000 0.638 157 D N 0.234 120.668 120.400 0.056 0.000 2.097 157 D HA -0.053 4.590 4.640 0.004 0.000 0.197 157 D C 2.648 178.984 176.300 0.060 0.000 0.984 157 D CA 1.241 55.273 54.000 0.052 0.000 0.826 157 D CB 0.052 40.869 40.800 0.027 0.000 0.973 157 D HN 0.380 nan 8.370 nan 0.000 0.460 158 R N 0.074 120.601 120.500 0.046 0.000 2.092 158 R HA -0.030 4.312 4.340 0.004 0.000 0.231 158 R C 2.222 178.477 176.300 -0.075 0.000 1.119 158 R CA 0.319 56.420 56.100 0.001 0.000 0.970 158 R CB -0.952 29.363 30.300 0.025 0.000 0.864 158 R HN 0.246 nan 8.270 nan 0.000 0.440 159 L N -0.039 121.131 121.223 -0.089 0.000 2.109 159 L HA -0.097 4.246 4.340 0.004 0.000 0.207 159 L C 2.212 178.909 176.870 -0.288 0.000 1.086 159 L CA 1.417 56.090 54.840 -0.277 0.000 0.760 159 L CB -0.718 41.108 42.059 -0.389 0.000 0.910 159 L HN 0.055 nan 8.230 nan 0.000 0.437 160 Y N 0.643 120.788 120.300 -0.259 0.000 2.165 160 Y HA -0.294 4.258 4.550 0.004 0.000 0.286 160 Y C 2.550 178.266 175.900 -0.307 0.000 1.155 160 Y CA 2.236 60.182 58.100 -0.256 0.000 1.164 160 Y CB -0.173 38.189 38.460 -0.164 0.000 0.978 160 Y HN 0.392 nan 8.280 nan 0.000 0.513 161 E N -0.011 120.056 120.200 -0.222 0.000 2.038 161 E HA -0.242 4.110 4.350 0.004 0.000 0.195 161 E C 2.183 178.560 176.600 -0.372 0.000 1.000 161 E CA 1.997 58.238 56.400 -0.265 0.000 0.803 161 E CB -0.350 29.275 29.700 -0.124 0.000 0.750 161 E HN 0.571 nan 8.360 nan 0.000 0.448 162 I N 0.988 121.345 120.570 -0.355 0.000 2.179 162 I HA -0.272 3.900 4.170 0.004 0.000 0.242 162 I C 2.465 178.174 176.117 -0.679 0.000 1.088 162 I CA 1.131 62.208 61.300 -0.373 0.000 1.357 162 I CB -0.367 37.461 38.000 -0.287 0.000 1.051 162 I HN 0.288 nan 8.210 nan 0.000 0.409 163 I N -1.657 118.339 120.570 -0.957 0.000 2.830 163 I HA -0.186 3.986 4.170 0.004 0.000 0.263 163 I C 2.159 177.640 176.117 -1.060 0.000 1.230 163 I CA 1.170 61.648 61.300 -1.369 0.000 1.480 163 I CB -0.579 36.736 38.000 -1.142 0.000 1.095 163 I HN 0.243 nan 8.210 nan 0.000 0.455 164 Q N 0.940 120.061 119.800 -1.131 0.000 2.291 164 Q HA -0.112 4.231 4.340 0.004 0.000 0.205 164 Q C 2.026 177.610 176.000 -0.694 0.000 0.970 164 Q CA 1.756 56.718 55.803 -1.402 0.000 0.876 164 Q CB -0.124 28.010 28.738 -1.007 0.000 0.935 164 Q HN 0.567 nan 8.270 nan 0.000 0.455 165 T N -0.123 114.182 114.554 -0.415 0.000 2.942 165 T HA -0.067 4.286 4.350 0.004 0.000 0.265 165 T C 0.015 174.788 174.700 0.122 0.000 1.062 165 T CA 0.093 62.127 62.100 -0.110 0.000 1.139 165 T CB 0.016 68.852 68.868 -0.052 0.000 0.883 165 T HN 0.204 nan 8.240 nan 0.000 0.468 166 W N 1.915 123.172 121.300 -0.071 0.000 2.209 166 W HA 0.209 4.871 4.660 0.004 0.000 0.344 166 W C 1.995 178.554 176.519 0.065 0.000 1.285 166 W CA -1.098 56.267 57.345 0.033 0.000 1.267 166 W CB -0.204 29.314 29.460 0.096 0.000 1.167 166 W HN 0.047 nan 8.180 nan 0.000 0.574 167 S N 1.359 117.210 115.700 0.252 0.000 2.359 167 S HA -0.282 4.190 4.470 0.004 0.000 0.223 167 S C 1.404 176.007 174.600 0.004 0.000 1.039 167 S CA 2.028 60.274 58.200 0.077 0.000 1.042 167 S CB -0.307 62.903 63.200 0.017 0.000 0.915 167 S HN 0.529 nan 8.310 nan 0.000 0.439 168 H N -1.374 117.726 119.070 0.049 0.000 2.539 168 H HA 0.290 4.849 4.556 0.004 0.000 0.269 168 H C -0.010 175.360 175.328 0.069 0.000 0.980 168 H CA -0.007 55.994 56.048 -0.077 0.000 1.152 168 H CB -0.217 29.291 29.762 -0.423 0.000 1.407 168 H HN 0.510 nan 8.280 nan 0.000 0.564 169 Y N 1.838 122.250 120.300 0.187 0.000 2.578 169 Y HA 0.148 4.700 4.550 0.004 0.000 0.339 169 Y C 0.332 176.269 175.900 0.063 0.000 1.231 169 Y CA -0.138 58.038 58.100 0.126 0.000 1.461 169 Y CB 0.361 38.855 38.460 0.057 0.000 1.323 169 Y HN 0.054 nan 8.280 nan 0.000 0.590 170 R N 4.876 124.969 120.500 -0.680 0.000 2.512 170 R HA 0.562 4.904 4.340 0.004 0.000 0.291 170 R C -0.614 175.416 176.300 -0.450 0.000 1.097 170 R CA 0.090 55.978 56.100 -0.353 0.000 0.940 170 R CB 0.724 30.956 30.300 -0.114 0.000 1.198 170 R HN 1.180 nan 8.270 nan 0.000 0.429 171 A N 0.000 122.725 122.820 -0.159 0.000 2.254 171 A HA 0.000 4.323 4.320 0.004 0.000 0.244 171 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 171 A CB 0.000 19.015 19.000 0.025 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486