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 2r90_1_A 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 0.000 176.594 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 D N 2.745 123.135 120.400 -0.016 0.000 2.458 2 D HA 0.273 4.913 4.640 0.000 0.000 0.258 2 D C -2.518 173.764 176.300 -0.031 0.000 1.134 2 D CA -1.489 52.497 54.000 -0.022 0.000 0.915 2 D CB 1.365 42.149 40.800 -0.027 0.000 1.028 2 D HN -0.116 nan 8.370 nan 0.000 0.508 3 P HA 0.251 nan 4.420 nan 0.000 0.260 3 P C -2.129 175.150 177.300 -0.036 0.000 1.651 3 P CA -1.071 62.008 63.100 -0.034 0.000 1.139 3 P CB 0.339 32.026 31.700 -0.022 0.000 1.756 4 P HA 0.154 nan 4.420 nan 0.000 0.271 4 P C -0.268 177.009 177.300 -0.039 0.000 1.601 4 P CA 0.496 63.573 63.100 -0.038 0.000 0.856 4 P CB -0.639 31.037 31.700 -0.040 0.000 1.820 5 A N -1.180 121.620 122.820 -0.034 0.000 1.856 5 A HA -0.179 4.141 4.320 0.000 0.000 0.234 5 A C 1.164 178.725 177.584 -0.039 0.000 1.328 5 A CA 0.037 52.055 52.037 -0.031 0.000 0.673 5 A CB -1.834 17.149 19.000 -0.028 0.000 1.190 5 A HN 0.444 nan 8.150 nan 0.000 0.248 6 c N 2.290 120.871 118.600 -0.032 0.000 5.277 6 c HA 0.732 5.302 4.570 0.000 0.000 0.288 6 c C 1.771 175.845 174.090 -0.027 0.000 1.336 6 c CA 1.806 58.116 56.329 -0.031 0.000 1.801 6 c CB -0.297 42.210 42.510 -0.005 0.000 2.096 6 c HN 2.776 nan 8.230 nan 0.000 0.493 7 G N -0.640 108.150 108.800 -0.017 0.000 2.350 7 G HA2 0.358 4.318 3.960 0.000 0.000 0.304 7 G HA3 0.358 4.318 3.960 0.000 0.000 0.304 7 G C -1.137 173.751 174.900 -0.020 0.000 1.421 7 G CA 0.231 45.313 45.100 -0.029 0.000 0.934 7 G HN 1.197 nan 8.290 nan 0.000 0.632 8 S N -0.203 115.474 115.700 -0.039 0.000 2.601 8 S HA 0.685 5.155 4.470 0.000 0.000 0.312 8 S C -0.354 174.212 174.600 -0.056 0.000 1.107 8 S CA -0.605 57.574 58.200 -0.035 0.000 1.129 8 S CB 0.958 64.137 63.200 -0.036 0.000 0.982 8 S HN 0.683 nan 8.310 nan 0.000 0.469 9 I N 2.646 123.199 120.570 -0.027 0.000 2.396 9 I HA 0.242 4.412 4.170 0.000 0.000 0.292 9 I C -0.013 176.089 176.117 -0.024 0.000 0.999 9 I CA -0.592 60.695 61.300 -0.022 0.000 1.310 9 I CB 1.529 39.571 38.000 0.070 0.000 1.404 9 I HN 0.417 nan 8.210 nan 0.000 0.496 10 V N 8.976 128.833 119.914 -0.094 0.000 2.405 10 V HA 0.167 4.287 4.120 0.000 0.000 0.264 10 V C -1.977 174.198 176.094 0.134 0.000 1.048 10 V CA -1.425 60.828 62.300 -0.077 0.000 0.966 10 V CB 0.151 31.745 31.823 -0.382 0.000 1.015 10 V HN 0.608 nan 8.190 nan 0.000 0.477 11 P HA 0.126 nan 4.420 nan 0.000 0.269 11 P C 0.760 178.127 177.300 0.111 0.000 1.217 11 P CA -0.030 63.140 63.100 0.117 0.000 0.783 11 P CB 0.582 32.309 31.700 0.046 0.000 0.898 12 R N 2.021 122.514 120.500 -0.013 0.000 2.081 12 R HA -0.162 4.178 4.340 0.000 0.000 0.235 12 R C 2.255 178.217 176.300 -0.564 0.000 1.131 12 R CA 1.333 57.164 56.100 -0.448 0.000 0.960 12 R CB -0.466 29.648 30.300 -0.310 0.000 0.856 12 R HN 0.516 nan 8.270 nan 0.000 0.436 13 R N 1.155 121.503 120.500 -0.253 0.000 2.091 13 R HA -0.185 4.155 4.340 0.000 0.000 0.238 13 R C 1.902 178.117 176.300 -0.141 0.000 1.136 13 R CA 1.668 57.657 56.100 -0.185 0.000 0.959 13 R CB -0.580 29.664 30.300 -0.094 0.000 0.856 13 R HN 0.410 nan 8.270 nan 0.000 0.437 14 E N 1.071 121.235 120.200 -0.060 0.000 2.077 14 E HA -0.140 4.210 4.350 0.000 0.000 0.193 14 E C 1.595 178.277 176.600 0.138 0.000 0.989 14 E CA 1.320 57.746 56.400 0.043 0.000 0.800 14 E CB -0.061 29.691 29.700 0.086 0.000 0.746 14 E HN 0.638 nan 8.360 nan 0.000 0.452 15 W N 0.166 121.522 121.300 0.094 0.000 3.405 15 W HA 0.284 4.946 4.660 0.002 0.000 0.300 15 W C -0.594 175.972 176.519 0.078 0.000 1.286 15 W CA -0.239 57.185 57.345 0.132 0.000 1.762 15 W CB -0.316 29.294 29.460 0.250 0.000 1.087 15 W HN -0.089 nan 8.180 nan 0.000 0.703 16 R N 0.813 121.220 120.500 -0.156 0.000 3.209 16 R HA -0.138 4.202 4.340 0.000 0.000 0.252 16 R C 0.167 176.257 176.300 -0.350 0.000 0.958 16 R CA 0.823 56.804 56.100 -0.198 0.000 0.651 16 R CB -2.015 28.264 30.300 -0.034 0.000 1.142 16 R HN 0.263 nan 8.270 nan 0.000 0.441 17 A N 1.516 123.875 122.820 -0.768 0.000 2.331 17 A HA 0.527 4.848 4.320 0.000 0.000 0.283 17 A C 0.894 178.258 177.584 -0.366 0.000 1.142 17 A CA -0.555 50.984 52.037 -0.830 0.000 0.812 17 A CB 0.514 18.602 19.000 -1.520 0.000 1.074 17 A HN 0.367 nan 8.150 nan 0.000 0.497 18 L N 1.630 122.739 121.223 -0.190 0.000 2.483 18 L HA 0.260 4.600 4.340 0.000 0.000 0.276 18 L C 1.240 178.055 176.870 -0.092 0.000 1.213 18 L CA -0.140 54.645 54.840 -0.092 0.000 0.843 18 L CB 0.187 42.232 42.059 -0.023 0.000 1.107 18 L HN 0.823 nan 8.230 nan 0.000 0.487 19 A N 2.508 125.290 122.820 -0.064 0.000 2.531 19 A HA 0.180 4.500 4.320 0.000 0.000 0.236 19 A C 0.444 178.017 177.584 -0.019 0.000 1.062 19 A CA 0.005 52.013 52.037 -0.049 0.000 0.760 19 A CB 0.291 19.271 19.000 -0.034 0.000 0.995 19 A HN 0.684 nan 8.150 nan 0.000 0.501 20 S N 0.299 115.992 115.700 -0.012 0.000 2.580 20 S HA 0.214 4.684 4.470 0.000 0.000 0.274 20 S C 0.682 175.291 174.600 0.015 0.000 1.329 20 S CA -0.344 57.865 58.200 0.014 0.000 1.036 20 S CB 0.337 63.546 63.200 0.014 0.000 0.919 20 S HN 0.655 nan 8.310 nan 0.000 0.515 21 E N 1.679 121.896 120.200 0.028 0.000 2.526 21 E HA 0.129 4.479 4.350 0.000 0.000 0.208 21 E C -0.168 176.445 176.600 0.021 0.000 0.997 21 E CA -0.020 56.394 56.400 0.024 0.000 0.961 21 E CB 0.312 30.031 29.700 0.032 0.000 1.030 21 E HN 0.611 nan 8.360 nan 0.000 0.483 22 c N 0.923 119.536 118.600 0.021 0.000 2.601 22 c HA 0.346 4.916 4.570 0.000 0.000 0.409 22 c C 1.654 175.749 174.090 0.007 0.000 1.293 22 c CA -0.420 55.916 56.329 0.011 0.000 2.101 22 c CB 0.405 42.919 42.510 0.006 0.000 2.639 22 c HN 0.331 nan 8.230 nan 0.000 0.592 23 R N -0.241 120.260 120.500 0.003 0.000 2.453 23 R HA 0.102 4.442 4.340 0.000 0.000 0.233 23 R C 0.166 176.468 176.300 0.003 0.000 0.895 23 R CA -0.160 55.942 56.100 0.005 0.000 1.028 23 R CB 0.275 30.578 30.300 0.005 0.000 1.255 23 R HN 0.743 nan 8.270 nan 0.000 0.571 24 E N 2.376 122.573 120.200 -0.005 0.000 2.415 24 E HA 0.015 4.365 4.350 0.000 0.000 0.260 24 E C -0.319 176.283 176.600 0.004 0.000 1.016 24 E CA 0.384 56.780 56.400 -0.007 0.000 0.924 24 E CB 0.617 30.303 29.700 -0.023 0.000 0.961 24 E HN -0.041 nan 8.360 nan 0.000 0.459 25 R N 3.079 123.587 120.500 0.013 0.000 2.428 25 R HA 0.355 4.695 4.340 0.000 0.000 0.294 25 R C -0.008 176.314 176.300 0.037 0.000 1.000 25 R CA -0.705 55.413 56.100 0.029 0.000 0.960 25 R CB 0.976 31.296 30.300 0.033 0.000 1.076 25 R HN 0.433 nan 8.270 nan 0.000 0.475 26 L N 1.233 122.492 121.223 0.059 0.000 2.350 26 L HA 0.156 4.496 4.340 0.000 0.000 0.275 26 L C 0.991 177.907 176.870 0.077 0.000 1.099 26 L CA -0.146 54.740 54.840 0.076 0.000 0.808 26 L CB 1.485 43.614 42.059 0.117 0.000 1.149 26 L HN 0.579 nan 8.230 nan 0.000 0.442 27 T N 3.863 118.458 114.554 0.070 0.000 2.794 27 T HA 0.230 4.580 4.350 0.000 0.000 0.296 27 T C 0.013 174.758 174.700 0.076 0.000 0.949 27 T CA -0.498 61.639 62.100 0.062 0.000 1.101 27 T CB 0.383 69.279 68.868 0.046 0.000 0.905 27 T HN 0.527 nan 8.240 nan 0.000 0.516 28 R N 4.661 125.200 120.500 0.066 0.000 2.229 28 R HA 0.473 4.813 4.340 0.000 0.000 0.328 28 R C -2.137 174.186 176.300 0.040 0.000 1.009 28 R CA -1.552 54.583 56.100 0.059 0.000 0.864 28 R CB 0.612 30.942 30.300 0.050 0.000 1.085 28 R HN 0.583 nan 8.270 nan 0.000 0.453 29 P HA 0.164 nan 4.420 nan 0.000 0.277 29 P C -1.147 176.201 177.300 0.080 0.000 1.240 29 P CA -0.596 62.530 63.100 0.043 0.000 0.798 29 P CB 1.063 32.779 31.700 0.026 0.000 0.979 30 V N 2.889 122.867 119.914 0.107 0.000 2.472 30 V HA 0.308 4.428 4.120 0.000 0.000 0.290 30 V C 1.562 177.745 176.094 0.148 0.000 1.037 30 V CA -0.314 62.084 62.300 0.165 0.000 0.908 30 V CB 1.494 33.452 31.823 0.225 0.000 0.985 30 V HN 0.591 nan 8.190 nan 0.000 0.454 31 R N 2.326 122.916 120.500 0.149 0.000 2.206 31 R HA 0.166 4.506 4.340 0.000 0.000 0.198 31 R C -0.520 175.718 176.300 -0.103 0.000 0.986 31 R CA 0.418 56.496 56.100 -0.036 0.000 1.029 31 R CB 0.350 30.509 30.300 -0.235 0.000 0.966 31 R HN 0.665 nan 8.270 nan 0.000 0.487 32 Y N -0.671 119.802 120.300 0.289 0.000 2.468 32 Y HA 0.480 5.030 4.550 -0.000 0.000 0.342 32 Y C -0.478 175.615 175.900 0.322 0.000 1.021 32 Y CA -1.070 57.232 58.100 0.337 0.000 1.079 32 Y CB 2.201 40.925 38.460 0.440 0.000 1.226 32 Y HN -0.367 nan 8.280 nan 0.000 0.460 33 V N 3.136 123.333 119.914 0.472 0.000 2.588 33 V HA 0.515 4.635 4.120 0.000 0.000 0.304 33 V C -0.909 175.375 176.094 0.316 0.000 1.042 33 V CA -0.927 61.593 62.300 0.366 0.000 0.877 33 V CB 1.860 33.871 31.823 0.314 0.000 0.996 33 V HN 0.538 nan 8.190 nan 0.000 0.425 34 V N 5.338 125.405 119.914 0.254 0.000 2.384 34 V HA 0.470 4.590 4.120 0.000 0.000 0.287 34 V C -0.131 176.033 176.094 0.116 0.000 1.020 34 V CA -0.602 61.802 62.300 0.174 0.000 0.850 34 V CB 1.830 33.770 31.823 0.196 0.000 0.987 34 V HN 0.607 nan 8.190 nan 0.000 0.436 35 V N 5.036 125.040 119.914 0.149 0.000 2.472 35 V HA 0.773 4.893 4.120 0.000 0.000 0.290 35 V C 0.272 176.440 176.094 0.124 0.000 1.037 35 V CA 0.033 62.422 62.300 0.149 0.000 0.908 35 V CB 1.790 33.715 31.823 0.170 0.000 0.985 35 V HN 1.092 nan 8.190 nan 0.000 0.454 36 S N 3.161 118.914 115.700 0.088 0.000 2.671 36 S HA 0.667 5.137 4.470 0.000 0.000 0.277 36 S C -1.084 173.599 174.600 0.138 0.000 1.165 36 S CA -0.932 57.310 58.200 0.071 0.000 0.822 36 S CB 2.166 65.279 63.200 -0.144 0.000 1.150 36 S HN 0.947 nan 8.310 nan 0.000 0.479 37 H N -1.265 117.867 119.070 0.104 0.000 2.621 37 H HA 0.555 5.111 4.556 -0.000 0.000 0.360 37 H C 0.454 175.808 175.328 0.044 0.000 1.163 37 H CA -0.159 55.958 56.048 0.115 0.000 1.194 37 H CB 1.445 31.301 29.762 0.157 0.000 1.649 37 H HN 0.829 nan 8.280 nan 0.000 0.532 38 T N -1.770 112.864 114.554 0.133 0.000 3.148 38 T HA 0.216 4.566 4.350 0.000 0.000 0.253 38 T C 1.339 176.114 174.700 0.124 0.000 1.134 38 T CA 0.270 62.424 62.100 0.091 0.000 1.051 38 T CB -0.547 68.338 68.868 0.029 0.000 0.959 38 T HN 1.008 nan 8.240 nan 0.000 0.525 39 A N 0.057 123.082 122.820 0.342 0.000 2.771 39 A HA 0.036 4.356 4.320 0.000 0.000 0.294 39 A C 0.970 178.588 177.584 0.056 0.000 1.500 39 A CA 1.044 53.278 52.037 0.329 0.000 0.829 39 A CB -2.060 17.067 19.000 0.212 0.000 0.998 39 A HN 1.151 nan 8.150 nan 0.000 0.526 40 G N -1.477 107.322 108.800 -0.001 0.000 2.990 40 G HA2 0.618 4.578 3.960 0.000 0.000 0.208 40 G HA3 0.618 4.578 3.960 0.000 0.000 0.208 40 G C 0.172 175.021 174.900 -0.085 0.000 1.334 40 G CA 0.290 45.352 45.100 -0.064 0.000 1.024 40 G HN 0.765 nan 8.290 nan 0.000 0.574 41 S N 0.079 115.716 115.700 -0.105 0.000 2.593 41 S HA 0.310 4.780 4.470 0.000 0.000 0.269 41 S C 0.075 174.613 174.600 -0.103 0.000 1.334 41 S CA -0.481 57.636 58.200 -0.139 0.000 1.015 41 S CB 0.312 63.411 63.200 -0.169 0.000 0.912 41 S HN 0.685 nan 8.310 nan 0.000 0.541 42 H N -1.345 117.669 119.070 -0.093 0.000 2.559 42 H HA 0.736 5.292 4.556 0.000 0.000 0.343 42 H C -0.546 174.756 175.328 -0.044 0.000 1.209 42 H CA -1.116 54.895 56.048 -0.061 0.000 1.287 42 H CB 0.570 30.311 29.762 -0.036 0.000 1.650 42 H HN 0.751 nan 8.280 nan 0.000 0.567 43 c N 0.822 119.487 118.600 0.108 0.000 2.985 43 c HA 0.328 4.898 4.570 0.000 0.000 0.314 43 c C -0.058 174.104 174.090 0.119 0.000 1.215 43 c CA -0.687 55.664 56.329 0.038 0.000 1.414 43 c CB 1.463 43.948 42.510 -0.041 0.000 1.842 43 c HN 0.972 nan 8.230 nan 0.000 0.477 44 D N -0.083 120.382 120.400 0.108 0.000 2.503 44 D HA 0.225 4.865 4.640 0.000 0.000 0.218 44 D C 0.401 176.750 176.300 0.080 0.000 1.183 44 D CA 0.254 54.318 54.000 0.107 0.000 0.827 44 D CB 0.244 41.113 40.800 0.115 0.000 1.034 44 D HN 0.898 nan 8.370 nan 0.000 0.510 45 T N -3.218 111.377 114.554 0.069 0.000 2.887 45 T HA 0.492 4.842 4.350 0.000 0.000 0.288 45 T C -2.254 172.502 174.700 0.094 0.000 1.021 45 T CA -2.132 60.009 62.100 0.069 0.000 1.000 45 T CB 2.689 71.589 68.868 0.052 0.000 1.034 45 T HN -0.419 nan 8.240 nan 0.000 0.467 46 P HA -0.054 nan 4.420 nan 0.000 0.218 46 P C 1.418 178.821 177.300 0.172 0.000 1.146 46 P CA 1.413 64.617 63.100 0.173 0.000 0.813 46 P CB -0.062 31.706 31.700 0.112 0.000 0.778 47 A N -0.429 122.454 122.820 0.105 0.000 1.898 47 A HA -0.111 4.209 4.320 0.000 0.000 0.214 47 A C 2.301 179.921 177.584 0.060 0.000 1.183 47 A CA 1.892 53.980 52.037 0.085 0.000 0.622 47 A CB -1.308 17.727 19.000 0.059 0.000 0.824 47 A HN 0.303 nan 8.150 nan 0.000 0.444 48 S N -1.041 114.679 115.700 0.033 0.000 2.395 48 S HA -0.146 4.324 4.470 0.000 0.000 0.225 48 S C 1.798 176.367 174.600 -0.053 0.000 1.027 48 S CA 1.153 59.348 58.200 -0.007 0.000 0.965 48 S CB -1.121 62.069 63.200 -0.016 0.000 0.812 48 S HN 0.515 nan 8.310 nan 0.000 0.482 49 c N 1.936 120.499 118.600 -0.061 0.000 2.437 49 c HA 0.330 4.900 4.570 0.000 0.000 0.283 49 c C 3.005 176.835 174.090 -0.434 0.000 1.424 49 c CA 0.472 56.648 56.329 -0.254 0.000 1.782 49 c CB -1.691 40.689 42.510 -0.216 0.000 1.833 49 c HN 0.757 nan 8.230 nan 0.000 0.532 50 A N -0.968 121.803 122.820 -0.082 0.000 1.984 50 A HA -0.109 4.211 4.320 0.000 0.000 0.214 50 A C 2.183 179.793 177.584 0.043 0.000 1.173 50 A CA 0.772 52.853 52.037 0.074 0.000 0.673 50 A CB -0.491 18.689 19.000 0.299 0.000 0.830 50 A HN 0.650 nan 8.150 nan 0.000 0.453 51 Q N -0.778 119.024 119.800 0.004 0.000 1.993 51 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 51 Q C 2.178 178.147 176.000 -0.052 0.000 0.984 51 Q CA 1.586 57.394 55.803 0.007 0.000 0.837 51 Q CB -0.203 28.530 28.738 -0.009 0.000 0.902 51 Q HN 0.515 nan 8.270 nan 0.000 0.423 52 Q N -0.033 119.689 119.800 -0.131 0.000 2.133 52 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 52 Q C 1.857 177.711 176.000 -0.244 0.000 0.991 52 Q CA 1.789 57.482 55.803 -0.183 0.000 0.867 52 Q CB -0.671 27.930 28.738 -0.228 0.000 0.911 52 Q HN 0.470 nan 8.270 nan 0.000 0.417 53 A N 1.124 123.718 122.820 -0.377 0.000 1.883 53 A HA -0.257 4.063 4.320 0.000 0.000 0.217 53 A C 2.029 179.460 177.584 -0.254 0.000 1.186 53 A CA 1.956 53.635 52.037 -0.597 0.000 0.624 53 A CB -0.594 17.782 19.000 -1.040 0.000 0.822 53 A HN 0.597 nan 8.150 nan 0.000 0.444 54 Q N -0.239 119.631 119.800 0.117 0.000 2.172 54 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 54 Q C 1.633 177.703 176.000 0.118 0.000 0.964 54 Q CA 1.450 57.433 55.803 0.301 0.000 0.855 54 Q CB -0.556 28.367 28.738 0.309 0.000 0.918 54 Q HN 0.809 nan 8.270 nan 0.000 0.444 55 N N 1.033 119.748 118.700 0.024 0.000 2.120 55 N HA -0.135 4.605 4.740 0.000 0.000 0.188 55 N C 1.791 177.283 175.510 -0.031 0.000 1.024 55 N CA 1.406 54.455 53.050 -0.002 0.000 0.852 55 N CB -0.082 38.382 38.487 -0.038 0.000 1.003 55 N HN -0.030 nan 8.380 nan 0.000 0.424 56 V N 1.214 121.070 119.914 -0.097 0.000 2.358 56 V HA -0.229 3.892 4.120 0.000 0.000 0.246 56 V C 2.479 178.418 176.094 -0.258 0.000 1.047 56 V CA 1.574 63.751 62.300 -0.205 0.000 1.035 56 V CB -0.569 31.134 31.823 -0.199 0.000 0.658 56 V HN 0.414 nan 8.190 nan 0.000 0.452 57 Q N 0.402 120.170 119.800 -0.053 0.000 2.167 57 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 57 Q C 2.351 178.411 176.000 0.100 0.000 0.970 57 Q CA 2.095 57.952 55.803 0.090 0.000 0.855 57 Q CB -0.105 28.840 28.738 0.345 0.000 0.911 57 Q HN 0.775 nan 8.270 nan 0.000 0.438 58 S N -0.792 114.959 115.700 0.085 0.000 2.387 58 S HA -0.156 4.314 4.470 0.000 0.000 0.226 58 S C 1.852 176.503 174.600 0.086 0.000 1.026 58 S CA 0.636 58.885 58.200 0.080 0.000 0.972 58 S CB -0.729 62.514 63.200 0.071 0.000 0.814 58 S HN 0.532 nan 8.310 nan 0.000 0.477 59 Y N 2.489 122.760 120.300 -0.048 0.000 2.165 59 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 59 Y C 2.361 178.243 175.900 -0.029 0.000 1.155 59 Y CA 1.719 59.796 58.100 -0.039 0.000 1.164 59 Y CB -0.806 37.653 38.460 -0.002 0.000 0.978 59 Y HN 0.508 nan 8.280 nan 0.000 0.513 60 H N -2.501 116.556 119.070 -0.021 0.000 2.428 60 H HA -0.084 4.472 4.556 0.000 0.000 0.296 60 H C 2.084 177.290 175.328 -0.203 0.000 1.062 60 H CA 1.118 57.032 56.048 -0.224 0.000 1.350 60 H CB 0.262 30.028 29.762 0.007 0.000 1.403 60 H HN 0.201 nan 8.280 nan 0.000 0.533 61 V N 0.535 120.490 119.914 0.069 0.000 2.403 61 V HA -0.080 4.040 4.120 0.000 0.000 0.239 61 V C 2.201 178.279 176.094 -0.027 0.000 1.041 61 V CA 0.950 63.277 62.300 0.045 0.000 1.051 61 V CB -0.041 31.833 31.823 0.086 0.000 0.704 61 V HN 0.300 nan 8.190 nan 0.000 0.472 62 R N 0.899 121.381 120.500 -0.030 0.000 2.189 62 R HA 0.023 4.363 4.340 0.000 0.000 0.218 62 R C 1.393 177.623 176.300 -0.116 0.000 1.074 62 R CA 0.898 56.968 56.100 -0.051 0.000 0.991 62 R CB -0.300 29.987 30.300 -0.022 0.000 0.883 62 R HN 0.515 nan 8.270 nan 0.000 0.457 63 N N -0.240 118.338 118.700 -0.204 0.000 2.332 63 N HA 0.106 4.846 4.740 0.000 0.000 0.190 63 N C 1.270 176.533 175.510 -0.411 0.000 1.117 63 N CA 0.376 53.225 53.050 -0.334 0.000 0.883 63 N CB 0.720 38.879 38.487 -0.546 0.000 1.089 63 N HN 0.134 nan 8.380 nan 0.000 0.480 64 L N -0.440 120.505 121.223 -0.462 0.000 3.016 64 L HA 0.353 4.693 4.340 0.000 0.000 0.267 64 L C 0.761 177.400 176.870 -0.386 0.000 1.182 64 L CA -0.164 54.331 54.840 -0.575 0.000 0.997 64 L CB 0.467 41.848 42.059 -1.130 0.000 1.354 64 L HN 0.019 nan 8.230 nan 0.000 0.569 65 G N 0.001 108.678 108.800 -0.204 0.000 2.379 65 G HA2 -0.273 3.687 3.960 0.000 0.000 0.297 65 G HA3 -0.273 3.687 3.960 0.000 0.000 0.297 65 G C -0.066 174.912 174.900 0.128 0.000 1.004 65 G CA 0.038 45.118 45.100 -0.033 0.000 0.921 65 G HN 0.198 nan 8.290 nan 0.000 0.511 66 W N -1.380 119.908 121.300 -0.020 0.000 2.141 66 W HA 0.472 5.131 4.660 -0.001 0.000 0.354 66 W C 1.962 178.480 176.519 -0.001 0.000 1.297 66 W CA -1.055 56.275 57.345 -0.024 0.000 1.380 66 W CB -0.272 29.158 29.460 -0.049 0.000 1.168 66 W HN 0.496 nan 8.180 nan 0.000 0.639 67 c N -1.343 117.390 118.600 0.223 0.000 2.456 67 c HA 0.069 4.639 4.570 0.000 0.000 0.279 67 c C 0.338 174.503 174.090 0.125 0.000 1.427 67 c CA 0.677 57.081 56.329 0.124 0.000 1.778 67 c CB -1.177 41.371 42.510 0.063 0.000 1.842 67 c HN 0.581 nan 8.230 nan 0.000 0.531 68 D N -1.911 118.599 120.400 0.182 0.000 2.769 68 D HA 0.197 4.837 4.640 0.000 0.000 0.309 68 D C -0.996 175.469 176.300 0.275 0.000 1.315 68 D CA -0.384 53.723 54.000 0.180 0.000 0.780 68 D CB 1.272 42.143 40.800 0.118 0.000 1.312 68 D HN 0.022 nan 8.370 nan 0.000 0.437 69 V N 1.285 121.367 119.914 0.280 0.000 2.788 69 V HA 0.378 4.498 4.120 0.000 0.000 0.307 69 V C 1.682 177.964 176.094 0.313 0.000 1.069 69 V CA 1.510 64.021 62.300 0.352 0.000 1.173 69 V CB 1.004 32.988 31.823 0.268 0.000 0.925 69 V HN 0.698 nan 8.190 nan 0.000 0.492 70 G N 5.305 114.360 108.800 0.424 0.000 2.440 70 G HA2 -0.174 3.787 3.960 0.000 0.000 0.218 70 G HA3 -0.174 3.787 3.960 0.000 0.000 0.218 70 G C 0.361 175.154 174.900 -0.178 0.000 1.154 70 G CA 0.835 45.895 45.100 -0.066 0.000 0.767 70 G HN 0.753 nan 8.290 nan 0.000 0.552 71 Y N -0.009 120.400 120.300 0.183 0.000 2.300 71 Y HA 0.316 4.866 4.550 -0.000 0.000 0.328 71 Y C 1.460 177.312 175.900 -0.080 0.000 1.270 71 Y CA -0.513 57.593 58.100 0.010 0.000 1.352 71 Y CB 0.646 39.075 38.460 -0.052 0.000 1.286 71 Y HN -0.062 nan 8.280 nan 0.000 0.536 72 N N 0.043 118.727 118.700 -0.026 0.000 2.290 72 N HA 0.081 4.821 4.740 0.000 0.000 0.179 72 N C -1.100 173.904 175.510 -0.843 0.000 1.016 72 N CA 0.854 53.672 53.050 -0.386 0.000 0.871 72 N CB 0.155 38.440 38.487 -0.337 0.000 0.987 72 N HN 0.402 nan 8.380 nan 0.000 0.431 73 F N -0.444 119.446 119.950 -0.100 0.000 2.619 73 F HA 0.455 4.982 4.527 -0.000 0.000 0.308 73 F C -0.720 174.994 175.800 -0.144 0.000 1.097 73 F CA -1.106 56.803 58.000 -0.152 0.000 0.953 73 F CB 1.636 40.473 39.000 -0.271 0.000 1.287 73 F HN -0.306 nan 8.300 nan 0.000 0.446 74 L N 3.534 124.786 121.223 0.048 0.000 2.319 74 L HA 0.616 4.956 4.340 0.000 0.000 0.267 74 L C -0.562 176.245 176.870 -0.105 0.000 1.011 74 L CA -0.822 53.955 54.840 -0.105 0.000 0.818 74 L CB 2.084 44.034 42.059 -0.181 0.000 1.316 74 L HN 0.458 nan 8.230 nan 0.000 0.432 75 I N 0.750 121.189 120.570 -0.218 0.000 2.499 75 I HA 0.446 4.616 4.170 0.000 0.000 0.288 75 I C 0.253 176.298 176.117 -0.120 0.000 1.048 75 I CA -0.295 60.851 61.300 -0.256 0.000 1.062 75 I CB 1.930 39.474 38.000 -0.760 0.000 1.238 75 I HN 0.589 nan 8.210 nan 0.000 0.426 76 G N 3.350 112.161 108.800 0.017 0.000 2.417 76 G HA2 0.415 4.375 3.960 0.000 0.000 0.334 76 G HA3 0.415 4.375 3.960 0.000 0.000 0.334 76 G C 0.243 175.205 174.900 0.105 0.000 1.150 76 G CA -0.287 44.846 45.100 0.054 0.000 0.923 76 G HN 0.720 nan 8.290 nan 0.000 0.485 77 E N -0.082 120.199 120.200 0.135 0.000 2.516 77 E HA -0.089 4.261 4.350 0.000 0.000 0.199 77 E C 1.033 177.696 176.600 0.105 0.000 1.069 77 E CA 0.696 57.179 56.400 0.139 0.000 0.876 77 E CB 0.319 30.112 29.700 0.154 0.000 0.843 77 E HN 0.634 nan 8.360 nan 0.000 0.530 78 D N -0.976 119.490 120.400 0.110 0.000 2.336 78 D HA 0.004 4.644 4.640 0.000 0.000 0.229 78 D C 1.281 177.629 176.300 0.079 0.000 1.061 78 D CA 0.673 54.732 54.000 0.099 0.000 0.875 78 D CB 0.043 40.919 40.800 0.127 0.000 0.904 78 D HN 0.147 nan 8.370 nan 0.000 0.525 79 G N -0.220 108.623 108.800 0.072 0.000 2.179 79 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 79 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 79 G C 0.046 174.953 174.900 0.012 0.000 0.977 79 G CA 0.469 45.591 45.100 0.037 0.000 0.641 79 G HN 0.428 nan 8.290 nan 0.000 0.533 80 L N 0.097 121.343 121.223 0.037 0.000 2.334 80 L HA 0.759 5.099 4.340 0.000 0.000 0.270 80 L C 0.330 177.176 176.870 -0.041 0.000 1.018 80 L CA -1.389 53.421 54.840 -0.050 0.000 0.811 80 L CB 2.046 44.009 42.059 -0.161 0.000 1.271 80 L HN -0.108 nan 8.230 nan 0.000 0.443 81 V N 1.653 121.479 119.914 -0.146 0.000 2.350 81 V HA 0.277 4.398 4.120 0.000 0.000 0.276 81 V C -0.759 175.249 176.094 -0.143 0.000 1.028 81 V CA -0.383 61.862 62.300 -0.091 0.000 0.860 81 V CB 0.895 32.633 31.823 -0.141 0.000 0.990 81 V HN 0.347 nan 8.190 nan 0.000 0.453 82 Y N 2.767 123.015 120.300 -0.087 0.000 2.313 82 Y HA 0.335 4.885 4.550 -0.000 0.000 0.332 82 Y C 0.678 176.596 175.900 0.030 0.000 1.071 82 Y CA -0.763 57.270 58.100 -0.112 0.000 1.169 82 Y CB 0.833 39.017 38.460 -0.460 0.000 1.192 82 Y HN 0.627 nan 8.280 nan 0.000 0.487 83 E N 2.106 122.498 120.200 0.320 0.000 2.316 83 E HA 0.369 4.719 4.350 0.000 0.000 0.275 83 E C 0.070 176.843 176.600 0.289 0.000 1.029 83 E CA 0.009 56.595 56.400 0.309 0.000 0.871 83 E CB 0.693 30.564 29.700 0.286 0.000 1.022 83 E HN 0.935 nan 8.360 nan 0.000 0.418 84 G N 4.042 112.817 108.800 -0.041 0.000 3.198 84 G HA2 0.034 3.994 3.960 0.000 0.000 0.203 84 G HA3 0.034 3.994 3.960 0.000 0.000 0.203 84 G C 0.752 175.602 174.900 -0.083 0.000 1.950 84 G CA -0.341 44.776 45.100 0.029 0.000 0.798 84 G HN 0.568 nan 8.290 nan 0.000 0.720 85 R N 0.330 120.717 120.500 -0.189 0.000 2.275 85 R HA 0.280 4.620 4.340 0.000 0.000 0.199 85 R C 1.327 177.455 176.300 -0.286 0.000 0.989 85 R CA 0.590 56.597 56.100 -0.156 0.000 1.016 85 R CB -0.166 30.083 30.300 -0.085 0.000 0.918 85 R HN 0.760 nan 8.270 nan 0.000 0.473 86 G N 0.293 108.678 108.800 -0.692 0.000 2.632 86 G HA2 -0.292 3.668 3.960 0.000 0.000 0.224 86 G HA3 -0.292 3.668 3.960 0.000 0.000 0.224 86 G C -0.027 174.562 174.900 -0.518 0.000 1.341 86 G CA -0.100 44.532 45.100 -0.780 0.000 0.880 86 G HN 0.408 nan 8.290 nan 0.000 0.566 87 W N 0.126 121.479 121.300 0.087 0.000 2.658 87 W HA 0.182 4.841 4.660 -0.000 0.000 0.263 87 W C 2.458 179.030 176.519 0.088 0.000 1.274 87 W CA 0.536 57.978 57.345 0.163 0.000 1.343 87 W CB 0.047 29.626 29.460 0.199 0.000 1.106 87 W HN 0.434 nan 8.180 nan 0.000 0.615 88 N N 0.102 118.954 118.700 0.253 0.000 2.409 88 N HA 0.028 4.768 4.740 0.000 0.000 0.174 88 N C 0.409 175.978 175.510 0.098 0.000 1.037 88 N CA 0.724 53.873 53.050 0.165 0.000 0.898 88 N CB 0.403 38.972 38.487 0.137 0.000 1.010 88 N HN -0.051 nan 8.380 nan 0.000 0.445 89 I N 1.977 122.582 120.570 0.059 0.000 2.385 89 I HA 0.174 4.344 4.170 0.000 0.000 0.294 89 I C 0.803 176.936 176.117 0.026 0.000 0.988 89 I CA -0.861 60.456 61.300 0.030 0.000 1.265 89 I CB 1.166 39.169 38.000 0.005 0.000 1.388 89 I HN -0.095 nan 8.210 nan 0.000 0.480 90 K N 3.594 124.003 120.400 0.015 0.000 2.440 90 K HA 0.377 4.697 4.320 0.000 0.000 0.270 90 K C 0.030 176.611 176.600 -0.032 0.000 0.980 90 K CA 0.078 56.363 56.287 -0.003 0.000 0.953 90 K CB 0.633 33.116 32.500 -0.029 0.000 0.925 90 K HN 0.947 nan 8.250 nan 0.000 0.497 91 G N 1.412 110.182 108.800 -0.051 0.000 2.668 91 G HA2 0.490 4.450 3.960 0.000 0.000 0.284 91 G HA3 0.490 4.450 3.960 0.000 0.000 0.284 91 G C -1.017 173.775 174.900 -0.181 0.000 1.456 91 G CA -0.447 44.615 45.100 -0.064 0.000 1.214 91 G HN 0.790 nan 8.290 nan 0.000 0.568 92 A N 3.419 126.018 122.820 -0.369 0.000 2.504 92 A HA 0.335 4.655 4.320 0.000 0.000 0.280 92 A C 1.047 178.384 177.584 -0.411 0.000 1.125 92 A CA 1.078 52.760 52.037 -0.593 0.000 0.873 92 A CB -0.679 17.576 19.000 -1.242 0.000 0.997 92 A HN 1.265 nan 8.150 nan 0.000 0.542 93 H N -0.211 118.727 119.070 -0.219 0.000 3.950 93 H HA 0.447 5.003 4.556 -0.000 0.000 0.262 93 H C 0.439 175.780 175.328 0.022 0.000 1.115 93 H CA 0.561 56.539 56.048 -0.117 0.000 1.171 93 H CB 0.265 30.010 29.762 -0.028 0.000 1.477 93 H HN 0.926 nan 8.280 nan 0.000 0.729 94 A N 1.050 123.912 122.820 0.070 0.000 2.524 94 A HA 0.583 4.903 4.320 0.000 0.000 0.267 94 A C 0.773 178.464 177.584 0.178 0.000 0.881 94 A CA 0.284 52.478 52.037 0.262 0.000 1.077 94 A CB 0.130 19.331 19.000 0.334 0.000 1.220 94 A HN 0.926 nan 8.150 nan 0.000 0.488 95 G N 0.503 109.352 108.800 0.081 0.000 2.697 95 G HA2 0.001 3.961 3.960 0.000 0.000 0.686 95 G HA3 0.001 3.961 3.960 0.000 0.000 0.686 95 G C -1.628 173.294 174.900 0.036 0.000 1.179 95 G CA -0.165 44.983 45.100 0.079 0.000 0.765 95 G HN 0.138 nan 8.290 nan 0.000 0.649 96 P HA -0.102 nan 4.420 nan 0.000 0.223 96 P C 1.763 179.025 177.300 -0.064 0.000 1.151 96 P CA 2.168 65.238 63.100 -0.050 0.000 0.787 96 P CB 0.086 31.755 31.700 -0.052 0.000 0.788 97 T N -4.204 110.319 114.554 -0.052 0.000 3.055 97 T HA -0.053 4.297 4.350 0.000 0.000 0.265 97 T C 1.231 175.706 174.700 -0.376 0.000 1.111 97 T CA 0.600 62.584 62.100 -0.192 0.000 1.118 97 T CB -0.680 68.082 68.868 -0.176 0.000 0.909 97 T HN 0.098 nan 8.240 nan 0.000 0.501 98 W N 0.359 121.602 121.300 -0.095 0.000 2.901 98 W HA 0.463 5.123 4.660 -0.000 0.000 0.281 98 W C 2.065 178.504 176.519 -0.133 0.000 1.167 98 W CA -0.667 56.613 57.345 -0.108 0.000 1.506 98 W CB 0.295 29.715 29.460 -0.067 0.000 0.985 98 W HN 0.083 nan 8.180 nan 0.000 0.590 99 N N 0.887 119.588 118.700 0.002 0.000 2.223 99 N HA -0.101 4.639 4.740 0.000 0.000 0.185 99 N C -1.302 174.158 175.510 -0.083 0.000 1.016 99 N CA 1.222 54.172 53.050 -0.167 0.000 0.863 99 N CB -1.619 36.723 38.487 -0.242 0.000 0.983 99 N HN 0.140 nan 8.380 nan 0.000 0.429 100 P HA 0.079 nan 4.420 nan 0.000 0.236 100 P C 1.063 178.382 177.300 0.032 0.000 1.177 100 P CA 0.698 63.784 63.100 -0.022 0.000 0.773 100 P CB -0.006 31.664 31.700 -0.050 0.000 0.878 101 I N -5.383 115.228 120.570 0.067 0.000 4.338 101 I HA 0.345 4.515 4.170 0.000 0.000 0.329 101 I C 0.074 176.388 176.117 0.329 0.000 1.378 101 I CA -0.394 60.999 61.300 0.155 0.000 1.170 101 I CB 0.406 38.440 38.000 0.057 0.000 1.206 101 I HN -0.190 nan 8.210 nan 0.000 0.432 102 S N 0.508 116.403 115.700 0.326 0.000 2.661 102 S HA 0.750 5.220 4.470 0.000 0.000 0.285 102 S C -1.037 173.811 174.600 0.413 0.000 1.138 102 S CA -0.632 57.834 58.200 0.444 0.000 0.855 102 S CB 2.631 66.151 63.200 0.533 0.000 1.136 102 S HN 0.114 nan 8.310 nan 0.000 0.484 103 I N 1.130 121.956 120.570 0.428 0.000 2.412 103 I HA 0.636 4.806 4.170 0.000 0.000 0.296 103 I C 0.490 176.773 176.117 0.276 0.000 0.987 103 I CA 0.014 61.540 61.300 0.378 0.000 1.180 103 I CB 1.593 39.818 38.000 0.375 0.000 1.340 103 I HN 0.973 nan 8.210 nan 0.000 0.455 104 G N 7.750 116.524 108.800 -0.043 0.000 2.422 104 G HA2 0.637 4.597 3.960 0.000 0.000 0.317 104 G HA3 0.637 4.597 3.960 0.000 0.000 0.317 104 G C -0.756 174.009 174.900 -0.225 0.000 1.210 104 G CA -0.437 44.249 45.100 -0.690 0.000 0.930 104 G HN 0.656 nan 8.290 nan 0.000 0.468 105 I N 0.084 120.604 120.570 -0.083 0.000 2.474 105 I HA 0.804 4.974 4.170 0.000 0.000 0.294 105 I C -0.498 175.545 176.117 -0.124 0.000 1.005 105 I CA -0.878 60.400 61.300 -0.037 0.000 1.113 105 I CB 2.542 40.563 38.000 0.034 0.000 1.289 105 I HN 0.341 nan 8.210 nan 0.000 0.436 106 S N 5.488 121.015 115.700 -0.289 0.000 2.561 106 S HA 0.621 5.091 4.470 0.000 0.000 0.303 106 S C -0.865 173.616 174.600 -0.198 0.000 1.110 106 S CA -0.454 57.523 58.200 -0.372 0.000 1.034 106 S CB 0.713 63.183 63.200 -1.216 0.000 1.010 106 S HN 0.453 nan 8.310 nan 0.000 0.482 107 F N 4.011 123.922 119.950 -0.065 0.000 2.456 107 F HA 0.349 4.877 4.527 0.001 0.000 0.358 107 F C 0.955 176.811 175.800 0.093 0.000 1.095 107 F CA -0.170 57.868 58.000 0.064 0.000 1.216 107 F CB 0.748 39.832 39.000 0.140 0.000 1.125 107 F HN 0.428 nan 8.300 nan 0.000 0.549 108 M N 4.043 123.740 119.600 0.162 0.000 2.201 108 M HA 0.491 4.971 4.480 0.000 0.000 0.345 108 M C 0.405 176.775 176.300 0.116 0.000 1.352 108 M CA 0.064 55.397 55.300 0.056 0.000 1.218 108 M CB -0.022 32.525 32.600 -0.088 0.000 1.512 108 M HN 0.788 nan 8.290 nan 0.000 0.447 109 G N 2.301 111.111 108.800 0.016 0.000 2.337 109 G HA2 0.049 4.010 3.960 0.000 0.000 0.298 109 G HA3 0.049 4.010 3.960 0.000 0.000 0.298 109 G C -2.181 172.425 174.900 -0.490 0.000 1.335 109 G CA -0.974 43.973 45.100 -0.255 0.000 0.875 109 G HN 0.589 nan 8.290 nan 0.000 0.579 110 N N -0.605 117.668 118.700 -0.712 0.000 2.564 110 N HA 0.505 5.245 4.740 0.000 0.000 0.248 110 N C -0.912 174.003 175.510 -0.992 0.000 0.986 110 N CA -0.787 51.811 53.050 -0.754 0.000 0.921 110 N CB 0.624 38.922 38.487 -0.315 0.000 1.136 110 N HN 0.471 nan 8.380 nan 0.000 0.509 111 Y N 3.050 122.982 120.300 -0.613 0.000 2.882 111 Y HA 0.188 4.738 4.550 -0.000 0.000 0.361 111 Y C 1.436 177.152 175.900 -0.307 0.000 1.058 111 Y CA -0.627 57.258 58.100 -0.360 0.000 1.575 111 Y CB 0.246 38.541 38.460 -0.275 0.000 1.383 111 Y HN 0.526 nan 8.280 nan 0.000 0.515 112 M N 1.657 121.104 119.600 -0.254 0.000 2.077 112 M HA -0.147 4.333 4.480 0.000 0.000 0.261 112 M C 0.160 176.430 176.300 -0.049 0.000 1.070 112 M CA 1.890 57.127 55.300 -0.103 0.000 1.125 112 M CB -0.159 32.396 32.600 -0.075 0.000 1.339 112 M HN 0.406 nan 8.290 nan 0.000 0.409 113 N N -0.269 118.397 118.700 -0.057 0.000 2.672 113 N HA 0.370 5.110 4.740 0.000 0.000 0.295 113 N C -0.981 174.513 175.510 -0.027 0.000 1.924 113 N CA -0.323 52.709 53.050 -0.031 0.000 0.851 113 N CB 0.507 38.978 38.487 -0.028 0.000 1.281 113 N HN 0.210 nan 8.380 nan 0.000 0.494 114 R N 0.004 120.506 120.500 0.003 0.000 2.629 114 R HA 0.547 4.887 4.340 0.000 0.000 0.266 114 R C -1.555 174.812 176.300 0.111 0.000 1.051 114 R CA -0.837 55.286 56.100 0.038 0.000 0.895 114 R CB 2.159 32.468 30.300 0.014 0.000 1.246 114 R HN 0.130 nan 8.270 nan 0.000 0.459 115 V N 0.520 120.456 119.914 0.036 0.000 2.667 115 V HA 0.727 4.847 4.120 0.000 0.000 0.308 115 V C -2.565 173.460 176.094 -0.114 0.000 1.048 115 V CA -2.381 59.878 62.300 -0.069 0.000 0.928 115 V CB 1.502 33.272 31.823 -0.090 0.000 1.004 115 V HN 0.616 nan 8.190 nan 0.000 0.444 116 P HA 0.459 nan 4.420 nan 0.000 0.274 116 P C -2.778 174.461 177.300 -0.102 0.000 1.231 116 P CA -1.332 61.587 63.100 -0.301 0.000 0.790 116 P CB -0.107 31.285 31.700 -0.513 0.000 0.951 117 P HA 0.200 nan 4.420 nan 0.000 0.278 117 P C -1.908 175.406 177.300 0.023 0.000 1.238 117 P CA -1.467 61.636 63.100 0.005 0.000 0.794 117 P CB -0.301 31.413 31.700 0.024 0.000 0.955 118 P HA -0.246 nan 4.420 nan 0.000 0.219 118 P C 1.190 178.512 177.300 0.036 0.000 1.151 118 P CA 1.717 64.832 63.100 0.025 0.000 0.850 118 P CB -0.112 31.596 31.700 0.012 0.000 0.784 119 R N -0.825 119.697 120.500 0.037 0.000 2.090 119 R HA 0.074 4.414 4.340 0.000 0.000 0.228 119 R C 2.229 178.563 176.300 0.056 0.000 1.110 119 R CA 1.353 57.474 56.100 0.035 0.000 0.973 119 R CB -1.455 28.863 30.300 0.030 0.000 0.869 119 R HN 0.045 nan 8.270 nan 0.000 0.440 120 A N 2.309 125.189 122.820 0.100 0.000 1.877 120 A HA -0.078 4.242 4.320 0.000 0.000 0.216 120 A C 2.327 180.067 177.584 0.259 0.000 1.186 120 A CA 1.247 53.388 52.037 0.173 0.000 0.620 120 A CB -0.576 18.596 19.000 0.287 0.000 0.822 120 A HN 0.253 nan 8.150 nan 0.000 0.443 121 L N -1.244 120.137 121.223 0.265 0.000 2.046 121 L HA -0.167 4.173 4.340 0.000 0.000 0.208 121 L C 2.838 179.765 176.870 0.096 0.000 1.077 121 L CA 1.431 56.445 54.840 0.289 0.000 0.747 121 L CB -0.495 41.694 42.059 0.216 0.000 0.896 121 L HN 0.322 nan 8.230 nan 0.000 0.432 122 R N -0.053 120.464 120.500 0.028 0.000 2.092 122 R HA -0.107 4.233 4.340 0.000 0.000 0.231 122 R C 2.475 178.741 176.300 -0.056 0.000 1.119 122 R CA 1.163 57.239 56.100 -0.041 0.000 0.970 122 R CB -0.450 29.832 30.300 -0.030 0.000 0.864 122 R HN 0.370 nan 8.270 nan 0.000 0.440 123 A N 1.411 124.211 122.820 -0.034 0.000 1.865 123 A HA -0.200 4.120 4.320 0.000 0.000 0.217 123 A C 2.370 179.887 177.584 -0.112 0.000 1.191 123 A CA 1.976 53.968 52.037 -0.075 0.000 0.623 123 A CB -0.802 18.150 19.000 -0.081 0.000 0.826 123 A HN 0.410 nan 8.150 nan 0.000 0.444 124 A N -1.110 121.656 122.820 -0.090 0.000 1.845 124 A HA -0.226 4.094 4.320 0.000 0.000 0.215 124 A C 2.138 179.653 177.584 -0.115 0.000 1.195 124 A CA 1.845 53.839 52.037 -0.072 0.000 0.616 124 A CB -0.841 18.255 19.000 0.161 0.000 0.832 124 A HN 0.612 nan 8.150 nan 0.000 0.443 125 Q N -0.465 119.199 119.800 -0.227 0.000 2.133 125 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 125 Q C 2.117 177.996 176.000 -0.202 0.000 0.991 125 Q CA 1.984 57.568 55.803 -0.366 0.000 0.867 125 Q CB -0.344 28.096 28.738 -0.495 0.000 0.911 125 Q HN 0.909 nan 8.270 nan 0.000 0.417 126 N N 0.120 118.730 118.700 -0.151 0.000 2.216 126 N HA -0.176 4.564 4.740 0.000 0.000 0.183 126 N C 1.989 177.434 175.510 -0.109 0.000 1.017 126 N CA 0.729 53.711 53.050 -0.113 0.000 0.861 126 N CB -0.040 38.393 38.487 -0.090 0.000 0.986 126 N HN 0.196 nan 8.380 nan 0.000 0.428 127 L N 1.813 122.960 121.223 -0.126 0.000 2.013 127 L HA -0.132 4.208 4.340 0.000 0.000 0.212 127 L C 2.147 178.987 176.870 -0.050 0.000 1.073 127 L CA 1.498 56.262 54.840 -0.127 0.000 0.753 127 L CB -0.864 41.045 42.059 -0.249 0.000 0.890 127 L HN 0.248 nan 8.230 nan 0.000 0.432 128 L N -0.407 120.748 121.223 -0.114 0.000 2.079 128 L HA -0.193 4.147 4.340 0.000 0.000 0.210 128 L C 2.734 179.439 176.870 -0.274 0.000 1.081 128 L CA 1.239 55.930 54.840 -0.248 0.000 0.752 128 L CB -1.178 40.638 42.059 -0.406 0.000 0.896 128 L HN 0.445 nan 8.230 nan 0.000 0.433 129 A N -0.676 122.050 122.820 -0.157 0.000 1.933 129 A HA -0.279 4.041 4.320 0.000 0.000 0.218 129 A C 2.516 180.022 177.584 -0.131 0.000 1.175 129 A CA 1.834 53.809 52.037 -0.104 0.000 0.628 129 A CB -1.201 17.758 19.000 -0.068 0.000 0.814 129 A HN 0.608 nan 8.150 nan 0.000 0.444 130 c N -0.472 118.054 118.600 -0.123 0.000 2.446 130 c HA 0.077 4.647 4.570 0.000 0.000 0.277 130 c C 2.912 176.816 174.090 -0.311 0.000 1.275 130 c CA 1.100 57.349 56.329 -0.132 0.000 1.727 130 c CB -1.617 40.874 42.510 -0.033 0.000 2.010 130 c HN 0.602 nan 8.230 nan 0.000 0.486 131 G N 0.472 108.997 108.800 -0.459 0.000 2.491 131 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 131 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 131 G C 1.747 176.281 174.900 -0.611 0.000 1.180 131 G CA 1.548 46.017 45.100 -1.051 0.000 0.774 131 G HN 0.464 nan 8.290 nan 0.000 0.562 132 V N 1.624 121.323 119.914 -0.358 0.000 2.392 132 V HA -0.157 3.963 4.120 0.000 0.000 0.249 132 V C 3.328 179.318 176.094 -0.173 0.000 1.059 132 V CA 2.043 64.229 62.300 -0.190 0.000 1.051 132 V CB -0.927 30.867 31.823 -0.049 0.000 0.658 132 V HN 0.526 nan 8.190 nan 0.000 0.455 133 A N 0.053 122.763 122.820 -0.183 0.000 1.865 133 A HA -0.185 4.135 4.320 0.000 0.000 0.217 133 A C 2.156 179.644 177.584 -0.160 0.000 1.191 133 A CA 1.997 53.950 52.037 -0.140 0.000 0.623 133 A CB -0.590 18.339 19.000 -0.118 0.000 0.826 133 A HN 0.522 nan 8.150 nan 0.000 0.444 134 L N -1.593 119.483 121.223 -0.245 0.000 2.291 134 L HA 0.095 4.435 4.340 0.000 0.000 0.214 134 L C 1.768 178.519 176.870 -0.199 0.000 1.120 134 L CA 0.685 55.391 54.840 -0.224 0.000 0.799 134 L CB -0.510 41.357 42.059 -0.320 0.000 0.925 134 L HN 0.665 nan 8.230 nan 0.000 0.446 135 G N -0.888 107.776 108.800 -0.226 0.000 2.131 135 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 135 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 135 G C 0.835 175.635 174.900 -0.166 0.000 0.990 135 G CA 0.294 45.302 45.100 -0.153 0.000 0.671 135 G HN 0.404 nan 8.290 nan 0.000 0.521 136 A N -0.945 121.693 122.820 -0.305 0.000 2.072 136 A HA 0.680 5.000 4.320 0.000 0.000 0.216 136 A C 1.135 178.634 177.584 -0.143 0.000 1.156 136 A CA 1.042 52.928 52.037 -0.252 0.000 0.701 136 A CB 0.164 18.850 19.000 -0.524 0.000 0.816 136 A HN 0.694 nan 8.150 nan 0.000 0.458 137 L N 0.036 121.130 121.223 -0.215 0.000 2.333 137 L HA 0.465 4.805 4.340 0.000 0.000 0.269 137 L C 0.010 176.863 176.870 -0.028 0.000 1.010 137 L CA -1.183 53.606 54.840 -0.085 0.000 0.818 137 L CB 1.965 43.906 42.059 -0.197 0.000 1.306 137 L HN 0.422 nan 8.230 nan 0.000 0.430 138 R N -0.405 120.130 120.500 0.059 0.000 2.457 138 R HA 0.315 4.655 4.340 0.000 0.000 0.284 138 R C 0.801 177.191 176.300 0.151 0.000 1.024 138 R CA -0.297 55.845 56.100 0.070 0.000 1.025 138 R CB 0.873 31.206 30.300 0.055 0.000 1.063 138 R HN 0.642 nan 8.270 nan 0.000 0.493 139 S N 1.122 116.893 115.700 0.119 0.000 2.500 139 S HA -0.156 4.314 4.470 0.000 0.000 0.239 139 S C 0.430 175.146 174.600 0.192 0.000 0.989 139 S CA 1.063 59.365 58.200 0.170 0.000 0.951 139 S CB -0.535 62.724 63.200 0.098 0.000 0.759 139 S HN 0.779 nan 8.310 nan 0.000 0.523 140 N N 1.084 119.860 118.700 0.127 0.000 2.322 140 N HA 0.151 4.891 4.740 0.000 0.000 0.194 140 N C 0.104 175.671 175.510 0.094 0.000 1.126 140 N CA -0.291 52.798 53.050 0.064 0.000 0.845 140 N CB -0.620 37.873 38.487 0.010 0.000 0.976 140 N HN 0.759 nan 8.380 nan 0.000 0.475 141 Y N 0.896 121.269 120.300 0.121 0.000 2.987 141 Y HA -0.029 4.521 4.550 0.000 0.000 0.339 141 Y C -0.112 175.911 175.900 0.205 0.000 1.272 141 Y CA -0.661 57.483 58.100 0.073 0.000 1.562 141 Y CB 0.169 38.621 38.460 -0.013 0.000 1.253 141 Y HN 0.031 nan 8.280 nan 0.000 0.604 142 E N 3.906 124.249 120.200 0.238 0.000 2.158 142 E HA 0.504 4.854 4.350 0.000 0.000 0.271 142 E C -1.282 175.537 176.600 0.366 0.000 0.911 142 E CA -1.058 55.465 56.400 0.206 0.000 0.767 142 E CB 1.933 31.669 29.700 0.060 0.000 1.120 142 E HN 0.600 nan 8.360 nan 0.000 0.405 143 V N 3.812 123.958 119.914 0.387 0.000 2.465 143 V HA 0.329 4.449 4.120 0.000 0.000 0.279 143 V C 0.018 176.271 176.094 0.264 0.000 1.045 143 V CA -0.372 62.184 62.300 0.426 0.000 0.938 143 V CB 1.189 33.359 31.823 0.578 0.000 0.986 143 V HN 0.566 nan 8.190 nan 0.000 0.467 144 K N 2.251 122.791 120.400 0.233 0.000 2.375 144 K HA 0.692 5.013 4.320 0.000 0.000 0.249 144 K C 0.158 176.885 176.600 0.212 0.000 0.942 144 K CA -0.505 55.851 56.287 0.114 0.000 0.806 144 K CB 2.142 34.624 32.500 -0.030 0.000 1.227 144 K HN 0.861 nan 8.250 nan 0.000 0.430 145 G N 0.486 109.485 108.800 0.331 0.000 2.537 145 G HA2 0.028 3.988 3.960 0.000 0.000 0.273 145 G HA3 0.028 3.988 3.960 0.000 0.000 0.273 145 G C 0.326 175.340 174.900 0.190 0.000 1.189 145 G CA -0.116 45.195 45.100 0.351 0.000 0.881 145 G HN 0.893 nan 8.290 nan 0.000 0.535 146 H N 0.819 119.916 119.070 0.046 0.000 2.363 146 H HA -0.120 4.437 4.556 0.000 0.000 0.301 146 H C 2.633 177.911 175.328 -0.085 0.000 1.074 146 H CA 1.341 57.373 56.048 -0.027 0.000 1.354 146 H CB 0.288 30.062 29.762 0.020 0.000 1.397 146 H HN 0.641 nan 8.280 nan 0.000 0.516 147 R N 0.469 120.899 120.500 -0.117 0.000 2.211 147 R HA -0.118 4.222 4.340 0.000 0.000 0.240 147 R C 0.900 177.100 176.300 -0.166 0.000 1.144 147 R CA 1.799 57.761 56.100 -0.231 0.000 0.992 147 R CB -0.185 29.902 30.300 -0.355 0.000 0.869 147 R HN 0.290 nan 8.270 nan 0.000 0.462 148 D N 0.854 121.203 120.400 -0.085 0.000 2.347 148 D HA -0.049 4.591 4.640 0.000 0.000 0.215 148 D C 1.582 177.790 176.300 -0.154 0.000 0.976 148 D CA 1.198 55.166 54.000 -0.054 0.000 0.884 148 D CB 0.607 41.430 40.800 0.037 0.000 0.915 148 D HN 0.377 nan 8.370 nan 0.000 0.526 149 V N -1.931 117.829 119.914 -0.256 0.000 3.477 149 V HA 0.292 4.412 4.120 0.000 0.000 0.297 149 V C -0.094 175.893 176.094 -0.178 0.000 1.433 149 V CA -0.308 61.758 62.300 -0.390 0.000 1.052 149 V CB -0.408 30.792 31.823 -1.039 0.000 0.895 149 V HN 0.131 nan 8.190 nan 0.000 0.438 150 Q N -1.403 118.295 119.800 -0.170 0.000 2.646 150 Q HA 0.383 4.723 4.340 0.000 0.000 0.260 150 Q C -3.277 172.609 176.000 -0.189 0.000 0.975 150 Q CA -1.423 54.297 55.803 -0.138 0.000 0.936 150 Q CB 1.071 29.742 28.738 -0.112 0.000 1.591 150 Q HN 0.027 nan 8.270 nan 0.000 0.412 151 P HA -0.003 nan 4.420 nan 0.000 0.229 151 P C -0.959 176.262 177.300 -0.132 0.000 1.485 151 P CA 1.175 64.211 63.100 -0.106 0.000 1.217 151 P CB -0.241 31.425 31.700 -0.058 0.000 1.852 152 T N 0.900 115.341 114.554 -0.188 0.000 2.900 152 T HA 0.295 4.645 4.350 0.000 0.000 0.303 152 T C 0.654 175.268 174.700 -0.143 0.000 1.142 152 T CA -0.608 61.386 62.100 -0.176 0.000 1.007 152 T CB 0.817 69.515 68.868 -0.283 0.000 1.156 152 T HN -0.247 nan 8.240 nan 0.000 0.490 153 L N 2.668 123.842 121.223 -0.082 0.000 2.478 153 L HA 0.291 4.631 4.340 0.000 0.000 0.223 153 L C 1.651 178.504 176.870 -0.030 0.000 1.140 153 L CA 0.835 55.642 54.840 -0.054 0.000 0.842 153 L CB -0.933 41.139 42.059 0.022 0.000 0.953 153 L HN 0.682 nan 8.230 nan 0.000 0.452 154 S N 1.734 117.411 115.700 -0.038 0.000 2.558 154 S HA 0.080 4.550 4.470 0.000 0.000 0.288 154 S C -1.663 172.995 174.600 0.097 0.000 1.318 154 S CA -0.783 57.429 58.200 0.021 0.000 1.056 154 S CB 0.524 63.788 63.200 0.107 0.000 0.853 154 S HN 0.097 nan 8.310 nan 0.000 0.505 155 P HA 0.279 nan 4.420 nan 0.000 0.249 155 P C 0.339 177.925 177.300 0.478 0.000 1.583 155 P CA 0.191 63.499 63.100 0.346 0.000 0.988 155 P CB -0.710 31.114 31.700 0.207 0.000 1.530 156 G N 0.879 109.891 108.800 0.353 0.000 2.712 156 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 156 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 156 G C 0.022 174.987 174.900 0.108 0.000 1.181 156 G CA -0.472 44.738 45.100 0.184 0.000 0.762 156 G HN -0.010 nan 8.290 nan 0.000 0.641 157 D N 0.526 120.962 120.400 0.060 0.000 2.087 157 D HA -0.095 4.545 4.640 0.000 0.000 0.192 157 D C 2.564 178.897 176.300 0.055 0.000 0.993 157 D CA 1.524 55.559 54.000 0.059 0.000 0.828 157 D CB -0.006 40.808 40.800 0.024 0.000 0.968 157 D HN 0.561 nan 8.370 nan 0.000 0.448 158 R N -0.332 120.174 120.500 0.010 0.000 2.276 158 R HA 0.035 4.375 4.340 0.000 0.000 0.203 158 R C 1.884 178.124 176.300 -0.101 0.000 1.017 158 R CA 0.213 56.291 56.100 -0.035 0.000 1.010 158 R CB 0.053 30.335 30.300 -0.030 0.000 0.900 158 R HN 0.189 nan 8.270 nan 0.000 0.469 159 L N -1.552 119.602 121.223 -0.114 0.000 2.515 159 L HA 0.093 4.433 4.340 0.000 0.000 0.223 159 L C 1.809 178.522 176.870 -0.261 0.000 1.079 159 L CA 0.856 55.527 54.840 -0.282 0.000 0.857 159 L CB -0.282 41.526 42.059 -0.417 0.000 1.050 159 L HN -0.052 nan 8.230 nan 0.000 0.476 160 Y N 1.047 121.209 120.300 -0.229 0.000 2.133 160 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 160 Y C 2.537 178.252 175.900 -0.309 0.000 1.134 160 Y CA 2.185 60.145 58.100 -0.234 0.000 1.133 160 Y CB -0.356 38.032 38.460 -0.120 0.000 0.987 160 Y HN 0.433 nan 8.280 nan 0.000 0.502 161 E N 0.104 120.173 120.200 -0.219 0.000 2.233 161 E HA -0.247 4.103 4.350 0.000 0.000 0.199 161 E C 2.020 178.393 176.600 -0.377 0.000 1.004 161 E CA 1.863 58.095 56.400 -0.280 0.000 0.819 161 E CB -0.330 29.304 29.700 -0.111 0.000 0.738 161 E HN 0.666 nan 8.360 nan 0.000 0.478 162 I N 0.853 121.190 120.570 -0.390 0.000 2.494 162 I HA -0.161 4.009 4.170 0.000 0.000 0.250 162 I C 2.529 178.262 176.117 -0.640 0.000 1.112 162 I CA 0.443 61.515 61.300 -0.381 0.000 1.438 162 I CB -0.242 37.587 38.000 -0.284 0.000 1.111 162 I HN 0.192 nan 8.210 nan 0.000 0.431 163 I N -0.981 119.011 120.570 -0.963 0.000 2.756 163 I HA -0.216 3.955 4.170 0.000 0.000 0.262 163 I C 2.118 177.495 176.117 -1.233 0.000 1.225 163 I CA 1.243 61.603 61.300 -1.568 0.000 1.472 163 I CB -0.549 36.666 38.000 -1.308 0.000 1.094 163 I HN 0.280 nan 8.210 nan 0.000 0.454 164 Q N 1.636 120.738 119.800 -1.164 0.000 2.170 164 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 164 Q C 2.145 177.848 176.000 -0.495 0.000 0.976 164 Q CA 2.158 57.232 55.803 -1.215 0.000 0.858 164 Q CB -0.363 27.798 28.738 -0.962 0.000 0.907 164 Q HN 0.778 nan 8.270 nan 0.000 0.433 165 T N -2.362 112.000 114.554 -0.319 0.000 3.163 165 T HA -0.050 4.300 4.350 0.000 0.000 0.260 165 T C 0.099 174.918 174.700 0.199 0.000 1.156 165 T CA -0.278 61.797 62.100 -0.041 0.000 1.072 165 T CB -0.115 68.751 68.868 -0.003 0.000 0.937 165 T HN 0.085 nan 8.240 nan 0.000 0.528 166 W N 1.356 122.627 121.300 -0.049 0.000 2.215 166 W HA 0.598 5.257 4.660 -0.000 0.000 0.342 166 W C 1.817 178.383 176.519 0.078 0.000 1.237 166 W CA -1.981 55.391 57.345 0.043 0.000 1.283 166 W CB 0.810 30.331 29.460 0.102 0.000 1.131 166 W HN 0.048 nan 8.180 nan 0.000 0.606 167 S N 0.182 116.059 115.700 0.295 0.000 2.399 167 S HA -0.192 4.278 4.470 0.000 0.000 0.231 167 S C 1.325 175.932 174.600 0.011 0.000 1.022 167 S CA 1.365 59.633 58.200 0.113 0.000 0.983 167 S CB -0.331 62.907 63.200 0.064 0.000 0.803 167 S HN 0.418 nan 8.310 nan 0.000 0.480 168 H N -1.562 117.568 119.070 0.101 0.000 2.586 168 H HA 0.134 4.690 4.556 0.000 0.000 0.273 168 H C -0.447 174.960 175.328 0.132 0.000 0.997 168 H CA -0.223 55.812 56.048 -0.023 0.000 1.177 168 H CB 0.079 29.631 29.762 -0.350 0.000 1.471 168 H HN 0.431 nan 8.280 nan 0.000 0.538 169 Y N 2.879 123.296 120.300 0.194 0.000 2.569 169 Y HA 0.070 4.620 4.550 -0.000 0.000 0.332 169 Y C -0.023 175.920 175.900 0.072 0.000 1.120 169 Y CA -0.232 57.942 58.100 0.123 0.000 1.416 169 Y CB 0.187 38.669 38.460 0.036 0.000 1.210 169 Y HN -0.098 nan 8.280 nan 0.000 0.528 170 R N 4.912 125.139 120.500 -0.455 0.000 2.562 170 R HA 0.580 4.920 4.340 0.000 0.000 0.298 170 R C 0.147 176.172 176.300 -0.459 0.000 0.961 170 R CA -0.359 55.551 56.100 -0.317 0.000 0.881 170 R CB 1.322 31.568 30.300 -0.090 0.000 1.159 170 R HN 0.947 nan 8.270 nan 0.000 0.450 171 A N 0.000 122.689 122.820 -0.218 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.977 52.037 -0.101 0.000 0.836 171 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486