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 2r2k_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 0.000 176.588 176.600 -0.020 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 D N 2.954 123.338 120.400 -0.026 0.000 2.889 2 D HA 0.123 4.763 4.640 0.000 0.000 0.243 2 D C -2.514 173.760 176.300 -0.044 0.000 1.270 2 D CA -0.870 53.110 54.000 -0.032 0.000 0.838 2 D CB 0.477 41.258 40.800 -0.032 0.000 1.040 2 D HN 0.012 nan 8.370 nan 0.000 0.480 3 P HA 0.243 nan 4.420 nan 0.000 0.270 3 P C -1.997 175.277 177.300 -0.044 0.000 1.551 3 P CA -1.501 61.566 63.100 -0.055 0.000 1.049 3 P CB 1.571 33.240 31.700 -0.052 0.000 1.397 4 P HA -0.002 nan 4.420 nan 0.000 0.216 4 P C -0.123 177.156 177.300 -0.035 0.000 1.153 4 P CA 1.293 64.371 63.100 -0.036 0.000 0.858 4 P CB 0.187 31.866 31.700 -0.036 0.000 0.789 5 A N -3.696 119.097 122.820 -0.044 0.000 2.585 5 A HA 0.434 4.754 4.320 0.000 0.000 0.299 5 A C -0.201 177.351 177.584 -0.052 0.000 1.047 5 A CA -0.379 51.634 52.037 -0.040 0.000 0.723 5 A CB -0.069 18.910 19.000 -0.035 0.000 1.275 5 A HN 0.151 nan 8.150 nan 0.000 0.408 6 c N 1.442 120.016 118.600 -0.045 0.000 3.102 6 c HA 0.969 5.539 4.570 0.000 0.000 0.102 6 c C 1.093 175.155 174.090 -0.045 0.000 2.375 6 c CA 0.943 57.243 56.329 -0.049 0.000 1.250 6 c CB 0.695 43.188 42.510 -0.029 0.000 2.109 6 c HN 2.469 nan 8.230 nan 0.000 0.467 7 G N 0.375 109.156 108.800 -0.031 0.000 2.355 7 G HA2 0.432 4.393 3.960 0.000 0.000 0.296 7 G HA3 0.432 4.393 3.960 0.000 0.000 0.296 7 G C -1.302 173.578 174.900 -0.033 0.000 1.507 7 G CA 0.326 45.401 45.100 -0.042 0.000 0.823 7 G HN 1.236 nan 8.290 nan 0.000 0.569 8 S N -0.008 115.662 115.700 -0.049 0.000 2.411 8 S HA 0.709 5.180 4.470 0.000 0.000 0.294 8 S C -0.058 174.497 174.600 -0.075 0.000 1.115 8 S CA -0.520 57.651 58.200 -0.048 0.000 1.071 8 S CB 0.718 63.888 63.200 -0.049 0.000 0.967 8 S HN 0.581 nan 8.310 nan 0.000 0.488 9 I N 2.822 123.364 120.570 -0.046 0.000 2.474 9 I HA 0.289 4.460 4.170 0.000 0.000 0.294 9 I C -0.422 175.672 176.117 -0.039 0.000 1.005 9 I CA -1.272 59.996 61.300 -0.054 0.000 1.113 9 I CB 2.063 40.080 38.000 0.027 0.000 1.289 9 I HN 0.352 nan 8.210 nan 0.000 0.436 10 V N 8.240 128.077 119.914 -0.128 0.000 2.446 10 V HA 0.122 4.242 4.120 0.000 0.000 0.276 10 V C -2.010 174.169 176.094 0.143 0.000 1.030 10 V CA -1.205 61.046 62.300 -0.082 0.000 1.033 10 V CB 0.176 31.774 31.823 -0.375 0.000 0.993 10 V HN 0.559 nan 8.190 nan 0.000 0.477 11 P HA 0.217 nan 4.420 nan 0.000 0.270 11 P C 0.734 178.122 177.300 0.147 0.000 1.223 11 P CA -0.274 62.913 63.100 0.144 0.000 0.785 11 P CB 0.677 32.418 31.700 0.069 0.000 0.923 12 R N 1.222 121.728 120.500 0.010 0.000 2.091 12 R HA -0.147 4.193 4.340 0.000 0.000 0.238 12 R C 2.179 178.180 176.300 -0.498 0.000 1.136 12 R CA 1.395 57.248 56.100 -0.412 0.000 0.959 12 R CB -0.340 29.781 30.300 -0.297 0.000 0.856 12 R HN 0.429 nan 8.270 nan 0.000 0.437 13 R N 0.710 121.081 120.500 -0.216 0.000 2.117 13 R HA -0.194 4.146 4.340 0.000 0.000 0.243 13 R C 2.059 178.299 176.300 -0.101 0.000 1.143 13 R CA 1.402 57.411 56.100 -0.151 0.000 0.968 13 R CB -0.343 29.915 30.300 -0.070 0.000 0.863 13 R HN 0.471 nan 8.270 nan 0.000 0.444 14 E N 0.282 120.466 120.200 -0.025 0.000 2.107 14 E HA -0.124 4.226 4.350 0.000 0.000 0.191 14 E C 1.461 178.165 176.600 0.173 0.000 0.982 14 E CA 0.834 57.278 56.400 0.073 0.000 0.809 14 E CB 0.033 29.799 29.700 0.110 0.000 0.756 14 E HN 0.523 nan 8.360 nan 0.000 0.459 15 W N 0.212 121.575 121.300 0.105 0.000 3.388 15 W HA 0.312 4.974 4.660 0.003 0.000 0.324 15 W C -0.562 176.004 176.519 0.078 0.000 1.250 15 W CA -0.351 57.072 57.345 0.130 0.000 1.809 15 W CB -0.308 29.291 29.460 0.230 0.000 1.083 15 W HN -0.088 nan 8.180 nan 0.000 0.685 16 R N 0.795 121.222 120.500 -0.121 0.000 3.267 16 R HA -0.160 4.181 4.340 0.000 0.000 0.254 16 R C 0.370 176.464 176.300 -0.343 0.000 0.993 16 R CA 0.724 56.717 56.100 -0.178 0.000 0.670 16 R CB -2.003 28.285 30.300 -0.020 0.000 1.125 16 R HN 0.276 nan 8.270 nan 0.000 0.434 17 A N 0.922 123.261 122.820 -0.802 0.000 2.371 17 A HA 0.482 4.802 4.320 0.000 0.000 0.257 17 A C 0.867 178.219 177.584 -0.388 0.000 1.089 17 A CA -0.424 51.077 52.037 -0.894 0.000 0.794 17 A CB 0.472 18.547 19.000 -1.542 0.000 1.029 17 A HN 0.335 nan 8.150 nan 0.000 0.488 18 L N 1.091 122.189 121.223 -0.209 0.000 2.472 18 L HA 0.346 4.687 4.340 0.000 0.000 0.260 18 L C 1.193 178.004 176.870 -0.098 0.000 1.209 18 L CA -0.235 54.544 54.840 -0.102 0.000 0.817 18 L CB 0.462 42.504 42.059 -0.029 0.000 1.106 18 L HN 0.818 nan 8.230 nan 0.000 0.479 19 A N 1.706 124.489 122.820 -0.062 0.000 2.488 19 A HA 0.192 4.512 4.320 0.000 0.000 0.249 19 A C 0.286 177.858 177.584 -0.019 0.000 1.083 19 A CA 0.002 52.011 52.037 -0.046 0.000 0.768 19 A CB 0.279 19.260 19.000 -0.032 0.000 1.017 19 A HN 0.606 nan 8.150 nan 0.000 0.496 20 S N 1.075 116.767 115.700 -0.014 0.000 2.549 20 S HA 0.162 4.633 4.470 0.000 0.000 0.279 20 S C 0.628 175.235 174.600 0.011 0.000 1.321 20 S CA -0.307 57.900 58.200 0.011 0.000 1.054 20 S CB 0.184 63.391 63.200 0.012 0.000 0.899 20 S HN 0.659 nan 8.310 nan 0.000 0.497 21 E N 2.613 122.827 120.200 0.023 0.000 2.496 21 E HA 0.145 4.495 4.350 0.000 0.000 0.200 21 E C -0.479 176.130 176.600 0.015 0.000 1.016 21 E CA -0.171 56.240 56.400 0.018 0.000 0.962 21 E CB 0.186 29.900 29.700 0.024 0.000 1.071 21 E HN 0.544 nan 8.360 nan 0.000 0.457 22 c N 0.136 118.744 118.600 0.012 0.000 2.405 22 c HA 0.417 4.987 4.570 0.000 0.000 0.365 22 c C 1.563 175.653 174.090 -0.001 0.000 1.233 22 c CA -0.582 55.748 56.329 0.001 0.000 2.230 22 c CB 1.004 43.511 42.510 -0.004 0.000 2.443 22 c HN 0.427 nan 8.230 nan 0.000 0.556 23 R N -0.359 120.138 120.500 -0.006 0.000 2.513 23 R HA 0.111 4.451 4.340 0.000 0.000 0.245 23 R C 0.011 176.308 176.300 -0.005 0.000 0.908 23 R CA -0.102 55.996 56.100 -0.003 0.000 1.023 23 R CB 0.338 30.636 30.300 -0.002 0.000 1.338 23 R HN 0.755 nan 8.270 nan 0.000 0.575 24 E N 2.188 122.379 120.200 -0.014 0.000 2.351 24 E HA 0.043 4.394 4.350 0.000 0.000 0.266 24 E C -0.384 176.213 176.600 -0.005 0.000 1.031 24 E CA 0.352 56.743 56.400 -0.015 0.000 0.911 24 E CB 0.677 30.358 29.700 -0.032 0.000 0.986 24 E HN -0.047 nan 8.360 nan 0.000 0.446 25 R N 3.148 123.651 120.500 0.006 0.000 2.428 25 R HA 0.355 4.695 4.340 0.000 0.000 0.294 25 R C -0.188 176.130 176.300 0.030 0.000 1.000 25 R CA -0.802 55.311 56.100 0.022 0.000 0.960 25 R CB 1.005 31.322 30.300 0.028 0.000 1.076 25 R HN 0.416 nan 8.270 nan 0.000 0.475 26 L N 1.678 122.931 121.223 0.051 0.000 2.319 26 L HA 0.098 4.438 4.340 0.000 0.000 0.280 26 L C 1.116 178.030 176.870 0.073 0.000 1.099 26 L CA -0.080 54.801 54.840 0.069 0.000 0.828 26 L CB 1.280 43.403 42.059 0.107 0.000 1.150 26 L HN 0.609 nan 8.230 nan 0.000 0.442 27 T N 4.446 119.037 114.554 0.063 0.000 2.902 27 T HA 0.098 4.449 4.350 0.000 0.000 0.301 27 T C 0.169 174.913 174.700 0.073 0.000 1.012 27 T CA -0.133 62.001 62.100 0.057 0.000 1.151 27 T CB 0.244 69.139 68.868 0.045 0.000 0.946 27 T HN 0.530 nan 8.240 nan 0.000 0.542 28 R N 4.498 125.036 120.500 0.062 0.000 2.368 28 R HA 0.521 4.861 4.340 0.000 0.000 0.302 28 R C -1.896 174.430 176.300 0.044 0.000 1.002 28 R CA -1.640 54.496 56.100 0.061 0.000 0.929 28 R CB 0.817 31.147 30.300 0.051 0.000 1.073 28 R HN 0.602 nan 8.270 nan 0.000 0.464 29 P HA 0.190 nan 4.420 nan 0.000 0.279 29 P C -1.163 176.190 177.300 0.089 0.000 1.282 29 P CA -0.624 62.507 63.100 0.051 0.000 0.788 29 P CB 0.625 32.343 31.700 0.030 0.000 1.139 30 V N 0.570 120.555 119.914 0.118 0.000 2.581 30 V HA 0.352 4.472 4.120 0.000 0.000 0.303 30 V C 1.399 177.587 176.094 0.157 0.000 1.041 30 V CA -0.423 61.980 62.300 0.172 0.000 0.907 30 V CB 1.639 33.606 31.823 0.241 0.000 0.994 30 V HN 0.542 nan 8.190 nan 0.000 0.442 31 R N 2.104 122.692 120.500 0.147 0.000 2.206 31 R HA 0.185 4.526 4.340 0.000 0.000 0.198 31 R C -0.502 175.724 176.300 -0.124 0.000 0.986 31 R CA 0.434 56.509 56.100 -0.042 0.000 1.029 31 R CB 0.329 30.489 30.300 -0.233 0.000 0.966 31 R HN 0.663 nan 8.270 nan 0.000 0.487 32 Y N -0.486 119.996 120.300 0.302 0.000 2.429 32 Y HA 0.466 5.017 4.550 0.000 0.000 0.342 32 Y C -0.587 175.508 175.900 0.324 0.000 1.004 32 Y CA -0.987 57.318 58.100 0.342 0.000 1.075 32 Y CB 2.315 41.042 38.460 0.444 0.000 1.214 32 Y HN -0.350 nan 8.280 nan 0.000 0.455 33 V N 4.060 124.249 119.914 0.459 0.000 2.443 33 V HA 0.392 4.512 4.120 0.000 0.000 0.293 33 V C -0.879 175.384 176.094 0.281 0.000 1.021 33 V CA -0.885 61.626 62.300 0.352 0.000 0.848 33 V CB 1.711 33.749 31.823 0.359 0.000 0.998 33 V HN 0.546 nan 8.190 nan 0.000 0.424 34 V N 6.087 126.107 119.914 0.177 0.000 2.370 34 V HA 0.455 4.576 4.120 0.000 0.000 0.279 34 V C -0.025 176.097 176.094 0.046 0.000 1.029 34 V CA -0.584 61.767 62.300 0.086 0.000 0.870 34 V CB 1.721 33.567 31.823 0.038 0.000 0.984 34 V HN 0.589 nan 8.190 nan 0.000 0.451 35 V N 4.825 124.795 119.914 0.093 0.000 2.427 35 V HA 0.768 4.888 4.120 0.000 0.000 0.286 35 V C 0.278 176.406 176.094 0.057 0.000 1.034 35 V CA -0.078 62.277 62.300 0.092 0.000 0.893 35 V CB 1.420 33.285 31.823 0.071 0.000 0.982 35 V HN 1.072 nan 8.190 nan 0.000 0.452 36 S N 2.715 118.442 115.700 0.045 0.000 2.671 36 S HA 0.816 5.287 4.470 0.000 0.000 0.277 36 S C -1.097 173.551 174.600 0.081 0.000 1.165 36 S CA -0.888 57.327 58.200 0.026 0.000 0.822 36 S CB 2.225 65.427 63.200 0.003 0.000 1.150 36 S HN 1.047 nan 8.310 nan 0.000 0.479 37 H N -1.746 117.408 119.070 0.140 0.000 2.731 37 H HA 0.691 5.247 4.556 0.000 0.000 0.368 37 H C 0.856 176.254 175.328 0.117 0.000 1.168 37 H CA -0.303 55.844 56.048 0.166 0.000 1.181 37 H CB 0.562 30.510 29.762 0.311 0.000 1.743 37 H HN 0.697 nan 8.280 nan 0.000 0.547 38 T N -2.142 112.579 114.554 0.278 0.000 3.088 38 T HA 0.224 4.574 4.350 0.000 0.000 0.259 38 T C 1.394 176.203 174.700 0.183 0.000 1.122 38 T CA 0.296 62.519 62.100 0.205 0.000 1.095 38 T CB -0.732 68.173 68.868 0.061 0.000 0.930 38 T HN 1.352 nan 8.240 nan 0.000 0.508 39 A N 0.160 123.013 122.820 0.055 0.000 2.798 39 A HA 0.043 4.363 4.320 0.000 0.000 0.282 39 A C 0.952 178.461 177.584 -0.125 0.000 1.464 39 A CA 1.074 53.002 52.037 -0.181 0.000 0.844 39 A CB -2.048 16.986 19.000 0.056 0.000 1.006 39 A HN 1.150 nan 8.150 nan 0.000 0.577 40 G N -1.441 107.291 108.800 -0.114 0.000 3.122 40 G HA2 0.623 4.583 3.960 0.000 0.000 0.180 40 G HA3 0.623 4.583 3.960 0.000 0.000 0.180 40 G C 0.036 174.856 174.900 -0.133 0.000 1.279 40 G CA 0.299 45.330 45.100 -0.114 0.000 0.987 40 G HN 0.836 nan 8.290 nan 0.000 0.589 41 S N 0.557 116.179 115.700 -0.130 0.000 2.565 41 S HA 0.338 4.809 4.470 0.000 0.000 0.274 41 S C 0.121 174.638 174.600 -0.138 0.000 1.309 41 S CA -0.602 57.502 58.200 -0.160 0.000 1.043 41 S CB 0.439 63.529 63.200 -0.184 0.000 0.939 41 S HN 0.674 nan 8.310 nan 0.000 0.504 42 H N -0.462 118.525 119.070 -0.137 0.000 2.505 42 H HA 0.710 5.267 4.556 0.000 0.000 0.358 42 H C -0.251 175.035 175.328 -0.070 0.000 1.304 42 H CA -0.936 55.050 56.048 -0.104 0.000 1.393 42 H CB 0.451 30.145 29.762 -0.114 0.000 1.591 42 H HN 0.761 nan 8.280 nan 0.000 0.595 43 c N 0.357 119.012 118.600 0.091 0.000 3.170 43 c HA 0.323 4.893 4.570 0.000 0.000 0.319 43 c C -0.325 173.831 174.090 0.109 0.000 1.260 43 c CA -0.541 55.804 56.329 0.027 0.000 1.374 43 c CB 1.483 43.964 42.510 -0.049 0.000 1.739 43 c HN 0.962 nan 8.230 nan 0.000 0.479 44 D N -0.310 120.144 120.400 0.092 0.000 2.520 44 D HA 0.213 4.853 4.640 0.000 0.000 0.223 44 D C 0.449 176.791 176.300 0.070 0.000 1.186 44 D CA 0.279 54.336 54.000 0.094 0.000 0.821 44 D CB 0.198 41.060 40.800 0.103 0.000 1.072 44 D HN 0.911 nan 8.370 nan 0.000 0.518 45 T N -2.662 111.925 114.554 0.056 0.000 2.859 45 T HA 0.485 4.836 4.350 0.000 0.000 0.281 45 T C -2.120 172.626 174.700 0.076 0.000 1.005 45 T CA -2.081 60.053 62.100 0.056 0.000 1.025 45 T CB 2.602 71.494 68.868 0.039 0.000 0.977 45 T HN -0.394 nan 8.240 nan 0.000 0.458 46 P HA 0.023 nan 4.420 nan 0.000 0.222 46 P C 1.421 178.811 177.300 0.149 0.000 1.147 46 P CA 0.984 64.176 63.100 0.152 0.000 0.790 46 P CB -0.070 31.696 31.700 0.110 0.000 0.780 47 A N -0.012 122.863 122.820 0.092 0.000 1.872 47 A HA -0.127 4.193 4.320 0.000 0.000 0.214 47 A C 2.338 179.953 177.584 0.051 0.000 1.187 47 A CA 2.015 54.097 52.037 0.076 0.000 0.614 47 A CB -1.429 17.602 19.000 0.052 0.000 0.826 47 A HN 0.310 nan 8.150 nan 0.000 0.442 48 S N -1.232 114.482 115.700 0.023 0.000 2.428 48 S HA -0.141 4.329 4.470 0.000 0.000 0.230 48 S C 1.855 176.418 174.600 -0.062 0.000 1.014 48 S CA 1.202 59.392 58.200 -0.016 0.000 0.957 48 S CB -1.070 62.114 63.200 -0.026 0.000 0.784 48 S HN 0.521 nan 8.310 nan 0.000 0.499 49 c N 1.863 120.419 118.600 -0.073 0.000 2.450 49 c HA 0.348 4.918 4.570 0.000 0.000 0.279 49 c C 3.233 177.065 174.090 -0.430 0.000 1.335 49 c CA 0.405 56.583 56.329 -0.252 0.000 1.749 49 c CB -1.524 40.863 42.510 -0.205 0.000 1.963 49 c HN 0.757 nan 8.230 nan 0.000 0.501 50 A N -0.484 122.265 122.820 -0.118 0.000 1.969 50 A HA -0.244 4.076 4.320 0.000 0.000 0.218 50 A C 2.101 179.707 177.584 0.037 0.000 1.169 50 A CA 1.661 53.733 52.037 0.058 0.000 0.635 50 A CB -0.575 18.598 19.000 0.287 0.000 0.810 50 A HN 0.733 nan 8.150 nan 0.000 0.445 51 Q N -1.392 118.404 119.800 -0.005 0.000 2.096 51 Q HA -0.142 4.198 4.340 0.000 0.000 0.197 51 Q C 2.178 178.146 176.000 -0.053 0.000 0.964 51 Q CA 1.020 56.829 55.803 0.010 0.000 0.838 51 Q CB -0.087 28.652 28.738 0.001 0.000 0.906 51 Q HN 0.533 nan 8.270 nan 0.000 0.444 52 Q N -0.284 119.430 119.800 -0.144 0.000 2.226 52 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 52 Q C 1.765 177.616 176.000 -0.248 0.000 0.975 52 Q CA 1.249 56.944 55.803 -0.180 0.000 0.866 52 Q CB -0.125 28.488 28.738 -0.210 0.000 0.915 52 Q HN 0.454 nan 8.270 nan 0.000 0.440 53 A N 0.726 123.312 122.820 -0.391 0.000 1.873 53 A HA -0.210 4.110 4.320 0.000 0.000 0.215 53 A C 2.028 179.448 177.584 -0.273 0.000 1.186 53 A CA 1.341 52.990 52.037 -0.647 0.000 0.616 53 A CB -0.427 17.809 19.000 -1.273 0.000 0.823 53 A HN 0.427 nan 8.150 nan 0.000 0.442 54 Q N -0.028 119.840 119.800 0.114 0.000 2.096 54 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 54 Q C 1.760 177.855 176.000 0.159 0.000 0.982 54 Q CA 1.360 57.365 55.803 0.337 0.000 0.850 54 Q CB -0.395 28.507 28.738 0.274 0.000 0.901 54 Q HN 0.646 nan 8.270 nan 0.000 0.422 55 N N 0.577 119.309 118.700 0.053 0.000 2.058 55 N HA -0.131 4.610 4.740 0.000 0.000 0.191 55 N C 2.053 177.582 175.510 0.032 0.000 1.037 55 N CA 1.424 54.492 53.050 0.030 0.000 0.848 55 N CB -0.406 38.069 38.487 -0.021 0.000 1.021 55 N HN 0.077 nan 8.380 nan 0.000 0.422 56 V N 1.838 121.731 119.914 -0.035 0.000 2.343 56 V HA -0.211 3.909 4.120 0.000 0.000 0.247 56 V C 2.632 178.636 176.094 -0.149 0.000 1.051 56 V CA 1.579 63.822 62.300 -0.095 0.000 1.036 56 V CB -0.660 31.091 31.823 -0.120 0.000 0.654 56 V HN 0.375 nan 8.190 nan 0.000 0.451 57 Q N 0.544 120.347 119.800 0.005 0.000 2.084 57 Q HA -0.204 4.137 4.340 0.000 0.000 0.202 57 Q C 2.451 178.539 176.000 0.145 0.000 0.978 57 Q CA 2.237 58.121 55.803 0.135 0.000 0.844 57 Q CB -0.109 28.867 28.738 0.396 0.000 0.898 57 Q HN 0.799 nan 8.270 nan 0.000 0.426 58 S N -0.550 115.233 115.700 0.139 0.000 2.406 58 S HA -0.170 4.300 4.470 0.000 0.000 0.228 58 S C 1.834 176.502 174.600 0.114 0.000 1.020 58 S CA 0.879 59.148 58.200 0.116 0.000 0.965 58 S CB -0.744 62.519 63.200 0.104 0.000 0.798 58 S HN 0.591 nan 8.310 nan 0.000 0.488 59 Y N 2.252 122.565 120.300 0.021 0.000 2.293 59 Y HA -0.020 4.530 4.550 0.000 0.000 0.291 59 Y C 2.139 178.076 175.900 0.060 0.000 1.137 59 Y CA 1.476 59.592 58.100 0.027 0.000 1.202 59 Y CB -0.652 37.827 38.460 0.032 0.000 0.990 59 Y HN 0.448 nan 8.280 nan 0.000 0.537 60 H N -1.981 116.966 119.070 -0.204 0.000 2.436 60 H HA -0.036 4.520 4.556 0.000 0.000 0.294 60 H C 2.061 177.232 175.328 -0.261 0.000 1.048 60 H CA 0.978 56.811 56.048 -0.359 0.000 1.353 60 H CB 0.412 30.184 29.762 0.017 0.000 1.414 60 H HN 0.261 nan 8.280 nan 0.000 0.536 61 V N 0.822 120.753 119.914 0.029 0.000 2.341 61 V HA -0.108 4.013 4.120 0.000 0.000 0.240 61 V C 2.176 178.241 176.094 -0.048 0.000 1.035 61 V CA 1.192 63.505 62.300 0.023 0.000 1.033 61 V CB -0.094 31.771 31.823 0.070 0.000 0.678 61 V HN 0.344 nan 8.190 nan 0.000 0.464 62 R N 0.688 121.162 120.500 -0.044 0.000 2.193 62 R HA 0.034 4.374 4.340 0.000 0.000 0.213 62 R C 1.463 177.704 176.300 -0.098 0.000 1.055 62 R CA 0.963 57.034 56.100 -0.048 0.000 0.995 62 R CB -0.246 30.050 30.300 -0.007 0.000 0.893 62 R HN 0.516 nan 8.270 nan 0.000 0.459 63 N N 0.177 118.758 118.700 -0.199 0.000 2.516 63 N HA 0.094 4.834 4.740 0.000 0.000 0.197 63 N C 1.546 176.821 175.510 -0.392 0.000 1.064 63 N CA 0.484 53.379 53.050 -0.259 0.000 0.866 63 N CB 0.418 38.752 38.487 -0.254 0.000 1.255 63 N HN 0.110 nan 8.380 nan 0.000 0.447 64 L N 0.064 120.925 121.223 -0.603 0.000 2.640 64 L HA 0.327 4.667 4.340 0.000 0.000 0.230 64 L C 0.952 177.511 176.870 -0.518 0.000 1.123 64 L CA 0.041 54.435 54.840 -0.742 0.000 0.900 64 L CB -0.011 41.191 42.059 -1.428 0.000 1.146 64 L HN 0.133 nan 8.230 nan 0.000 0.484 65 G N -0.520 108.110 108.800 -0.284 0.000 2.233 65 G HA2 -0.267 3.693 3.960 0.000 0.000 0.270 65 G HA3 -0.267 3.693 3.960 0.000 0.000 0.270 65 G C -0.046 174.902 174.900 0.080 0.000 1.011 65 G CA -0.101 44.949 45.100 -0.083 0.000 0.762 65 G HN 0.200 nan 8.290 nan 0.000 0.511 66 W N -0.734 120.522 121.300 -0.074 0.000 2.126 66 W HA 0.453 5.113 4.660 -0.000 0.000 0.346 66 W C 2.001 178.504 176.519 -0.026 0.000 1.279 66 W CA -1.102 56.205 57.345 -0.062 0.000 1.259 66 W CB -0.284 29.120 29.460 -0.094 0.000 1.133 66 W HN 0.519 nan 8.180 nan 0.000 0.592 67 c N -1.080 117.638 118.600 0.197 0.000 2.422 67 c HA -0.024 4.546 4.570 0.000 0.000 0.286 67 c C 0.430 174.588 174.090 0.112 0.000 1.412 67 c CA 0.891 57.284 56.329 0.107 0.000 1.786 67 c CB -1.315 41.223 42.510 0.048 0.000 1.835 67 c HN 0.610 nan 8.230 nan 0.000 0.533 68 D N -2.191 118.311 120.400 0.170 0.000 2.769 68 D HA 0.239 4.879 4.640 0.000 0.000 0.309 68 D C -0.962 175.507 176.300 0.281 0.000 1.315 68 D CA -0.301 53.805 54.000 0.177 0.000 0.780 68 D CB 1.167 42.035 40.800 0.113 0.000 1.312 68 D HN 0.067 nan 8.370 nan 0.000 0.437 69 V N 1.037 121.125 119.914 0.289 0.000 2.901 69 V HA 0.392 4.512 4.120 0.000 0.000 0.307 69 V C 1.607 177.912 176.094 0.352 0.000 1.084 69 V CA 1.486 64.008 62.300 0.370 0.000 1.184 69 V CB 1.080 33.074 31.823 0.285 0.000 0.941 69 V HN 0.709 nan 8.190 nan 0.000 0.493 70 G N 4.913 114.013 108.800 0.500 0.000 2.422 70 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 70 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 70 G C 0.290 175.091 174.900 -0.165 0.000 1.140 70 G CA 0.474 45.569 45.100 -0.008 0.000 0.775 70 G HN 0.725 nan 8.290 nan 0.000 0.545 71 Y N -0.037 120.386 120.300 0.205 0.000 2.307 71 Y HA 0.340 4.890 4.550 0.000 0.000 0.324 71 Y C 1.289 177.160 175.900 -0.048 0.000 1.238 71 Y CA -0.848 57.292 58.100 0.067 0.000 1.280 71 Y CB 0.919 39.399 38.460 0.033 0.000 1.248 71 Y HN -0.102 nan 8.280 nan 0.000 0.508 72 N N 0.688 119.388 118.700 -0.002 0.000 2.216 72 N HA 0.015 4.756 4.740 0.000 0.000 0.183 72 N C -1.003 174.059 175.510 -0.747 0.000 1.017 72 N CA 1.101 53.924 53.050 -0.380 0.000 0.861 72 N CB 0.085 38.322 38.487 -0.416 0.000 0.986 72 N HN 0.431 nan 8.380 nan 0.000 0.428 73 F N -0.697 119.207 119.950 -0.077 0.000 2.613 73 F HA 0.459 4.986 4.527 -0.000 0.000 0.310 73 F C -0.746 174.990 175.800 -0.107 0.000 1.085 73 F CA -1.124 56.804 58.000 -0.120 0.000 0.945 73 F CB 1.682 40.540 39.000 -0.238 0.000 1.298 73 F HN -0.286 nan 8.300 nan 0.000 0.455 74 L N 3.068 124.351 121.223 0.099 0.000 2.346 74 L HA 0.594 4.935 4.340 0.000 0.000 0.274 74 L C -0.826 176.011 176.870 -0.056 0.000 1.007 74 L CA -0.756 54.044 54.840 -0.066 0.000 0.818 74 L CB 1.830 43.787 42.059 -0.171 0.000 1.284 74 L HN 0.436 nan 8.230 nan 0.000 0.424 75 I N 1.897 122.348 120.570 -0.197 0.000 2.382 75 I HA 0.555 4.726 4.170 0.000 0.000 0.286 75 I C 0.665 176.698 176.117 -0.139 0.000 1.002 75 I CA -0.132 61.009 61.300 -0.265 0.000 1.135 75 I CB 1.730 39.246 38.000 -0.806 0.000 1.288 75 I HN 0.584 nan 8.210 nan 0.000 0.448 76 G N 3.519 112.334 108.800 0.025 0.000 2.437 76 G HA2 0.404 4.365 3.960 0.000 0.000 0.319 76 G HA3 0.404 4.365 3.960 0.000 0.000 0.319 76 G C 0.266 175.224 174.900 0.097 0.000 1.158 76 G CA -0.403 44.732 45.100 0.059 0.000 0.899 76 G HN 0.683 nan 8.290 nan 0.000 0.502 77 E N -0.023 120.256 120.200 0.131 0.000 2.511 77 E HA -0.067 4.283 4.350 0.000 0.000 0.196 77 E C 0.833 177.500 176.600 0.111 0.000 1.066 77 E CA 0.478 56.966 56.400 0.146 0.000 0.871 77 E CB 0.341 30.144 29.700 0.173 0.000 0.863 77 E HN 0.647 nan 8.360 nan 0.000 0.520 78 D N -0.429 120.038 120.400 0.111 0.000 2.355 78 D HA -0.000 4.640 4.640 0.000 0.000 0.218 78 D C 1.297 177.642 176.300 0.075 0.000 1.004 78 D CA 0.662 54.721 54.000 0.098 0.000 0.880 78 D CB 0.061 40.937 40.800 0.126 0.000 0.911 78 D HN 0.134 nan 8.370 nan 0.000 0.528 79 G N -0.052 108.790 108.800 0.071 0.000 2.132 79 G HA2 -0.213 3.747 3.960 0.000 0.000 0.234 79 G HA3 -0.213 3.747 3.960 0.000 0.000 0.234 79 G C -0.227 174.672 174.900 -0.001 0.000 0.989 79 G CA 0.209 45.328 45.100 0.033 0.000 0.676 79 G HN 0.393 nan 8.290 nan 0.000 0.522 80 L N 0.140 121.373 121.223 0.017 0.000 2.365 80 L HA 0.683 5.023 4.340 0.000 0.000 0.273 80 L C 0.436 177.245 176.870 -0.101 0.000 1.000 80 L CA -1.438 53.349 54.840 -0.088 0.000 0.819 80 L CB 2.235 44.181 42.059 -0.188 0.000 1.284 80 L HN -0.097 nan 8.230 nan 0.000 0.418 81 V N 2.613 122.416 119.914 -0.186 0.000 2.461 81 V HA 0.210 4.330 4.120 0.000 0.000 0.275 81 V C -0.639 175.339 176.094 -0.193 0.000 1.047 81 V CA -0.189 62.027 62.300 -0.140 0.000 0.955 81 V CB 0.625 32.325 31.823 -0.205 0.000 0.988 81 V HN 0.370 nan 8.190 nan 0.000 0.471 82 Y N 2.407 122.666 120.300 -0.068 0.000 2.342 82 Y HA 0.360 4.910 4.550 0.000 0.000 0.334 82 Y C 0.563 176.526 175.900 0.105 0.000 1.067 82 Y CA -0.791 57.268 58.100 -0.068 0.000 1.128 82 Y CB 1.140 39.375 38.460 -0.376 0.000 1.200 82 Y HN 0.622 nan 8.280 nan 0.000 0.464 83 E N 1.938 122.370 120.200 0.386 0.000 2.290 83 E HA 0.355 4.705 4.350 0.000 0.000 0.277 83 E C 0.040 176.874 176.600 0.390 0.000 1.035 83 E CA 0.035 56.669 56.400 0.390 0.000 0.873 83 E CB 0.653 30.558 29.700 0.341 0.000 1.029 83 E HN 0.962 nan 8.360 nan 0.000 0.419 84 G N 4.120 112.966 108.800 0.076 0.000 3.198 84 G HA2 0.026 3.986 3.960 0.000 0.000 0.203 84 G HA3 0.026 3.986 3.960 0.000 0.000 0.203 84 G C 0.825 175.716 174.900 -0.015 0.000 1.950 84 G CA -0.262 44.910 45.100 0.120 0.000 0.798 84 G HN 0.528 nan 8.290 nan 0.000 0.720 85 R N 0.268 120.685 120.500 -0.138 0.000 2.200 85 R HA 0.263 4.603 4.340 0.000 0.000 0.208 85 R C 1.314 177.460 176.300 -0.258 0.000 1.033 85 R CA 0.690 56.709 56.100 -0.134 0.000 1.000 85 R CB -0.210 30.037 30.300 -0.089 0.000 0.906 85 R HN 0.759 nan 8.270 nan 0.000 0.462 86 G N 0.026 108.451 108.800 -0.624 0.000 2.698 86 G HA2 -0.271 3.689 3.960 0.000 0.000 0.225 86 G HA3 -0.271 3.689 3.960 0.000 0.000 0.225 86 G C -0.154 174.418 174.900 -0.547 0.000 1.345 86 G CA -0.187 44.468 45.100 -0.742 0.000 0.871 86 G HN 0.386 nan 8.290 nan 0.000 0.540 87 W N 0.145 121.435 121.300 -0.016 0.000 2.800 87 W HA 0.161 4.820 4.660 -0.000 0.000 0.249 87 W C 2.309 178.859 176.519 0.052 0.000 1.294 87 W CA 0.557 57.959 57.345 0.097 0.000 1.402 87 W CB 0.090 29.650 29.460 0.166 0.000 1.126 87 W HN 0.435 nan 8.180 nan 0.000 0.652 88 N N -0.015 118.809 118.700 0.206 0.000 2.368 88 N HA 0.094 4.834 4.740 0.000 0.000 0.178 88 N C -0.105 175.451 175.510 0.077 0.000 1.076 88 N CA 0.572 53.706 53.050 0.140 0.000 0.889 88 N CB 0.455 39.012 38.487 0.117 0.000 1.040 88 N HN 0.025 nan 8.380 nan 0.000 0.463 89 I N 0.999 121.590 120.570 0.036 0.000 2.460 89 I HA 0.197 4.367 4.170 0.000 0.000 0.298 89 I C 0.562 176.680 176.117 0.002 0.000 0.989 89 I CA -0.923 60.383 61.300 0.010 0.000 1.173 89 I CB 1.480 39.472 38.000 -0.012 0.000 1.338 89 I HN -0.217 nan 8.210 nan 0.000 0.456 90 K N 2.932 123.327 120.400 -0.008 0.000 2.326 90 K HA 0.601 4.922 4.320 0.000 0.000 0.275 90 K C -0.162 176.399 176.600 -0.064 0.000 1.018 90 K CA -0.158 56.112 56.287 -0.027 0.000 0.962 90 K CB 0.543 33.013 32.500 -0.050 0.000 0.953 90 K HN 0.930 nan 8.250 nan 0.000 0.475 91 G N 1.916 110.669 108.800 -0.078 0.000 2.744 91 G HA2 0.503 4.463 3.960 0.000 0.000 0.286 91 G HA3 0.503 4.463 3.960 0.000 0.000 0.286 91 G C -0.990 173.754 174.900 -0.260 0.000 1.497 91 G CA -0.635 44.395 45.100 -0.117 0.000 1.070 91 G HN 0.803 nan 8.290 nan 0.000 0.539 92 A N 2.591 125.128 122.820 -0.471 0.000 2.550 92 A HA 0.415 4.736 4.320 0.000 0.000 0.263 92 A C 0.929 178.181 177.584 -0.552 0.000 1.065 92 A CA 1.277 52.896 52.037 -0.697 0.000 0.786 92 A CB -0.316 17.910 19.000 -1.289 0.000 0.985 92 A HN 1.678 nan 8.150 nan 0.000 0.518 93 H N -1.074 117.814 119.070 -0.302 0.000 3.840 93 H HA 0.478 5.035 4.556 0.000 0.000 0.253 93 H C 0.251 175.514 175.328 -0.107 0.000 1.059 93 H CA 0.496 56.412 56.048 -0.221 0.000 1.141 93 H CB 0.110 29.770 29.762 -0.171 0.000 1.385 93 H HN 0.872 nan 8.280 nan 0.000 0.744 94 A N 0.740 123.557 122.820 -0.005 0.000 2.709 94 A HA 0.696 5.017 4.320 0.000 0.000 0.241 94 A C 0.761 178.455 177.584 0.184 0.000 0.879 94 A CA 0.149 52.338 52.037 0.254 0.000 1.120 94 A CB -0.404 18.807 19.000 0.353 0.000 1.226 94 A HN 1.288 nan 8.150 nan 0.000 0.468 95 G N 0.681 109.527 108.800 0.076 0.000 2.712 95 G HA2 -0.021 3.939 3.960 0.000 0.000 0.686 95 G HA3 -0.021 3.939 3.960 0.000 0.000 0.686 95 G C -1.584 173.331 174.900 0.025 0.000 1.181 95 G CA -0.175 44.973 45.100 0.080 0.000 0.762 95 G HN 0.204 nan 8.290 nan 0.000 0.641 96 P HA -0.058 nan 4.420 nan 0.000 0.226 96 P C 1.557 178.815 177.300 -0.071 0.000 1.153 96 P CA 1.964 65.029 63.100 -0.059 0.000 0.777 96 P CB 0.211 31.876 31.700 -0.058 0.000 0.794 97 T N -4.048 110.472 114.554 -0.057 0.000 3.088 97 T HA 0.018 4.368 4.350 0.000 0.000 0.259 97 T C 1.018 175.474 174.700 -0.407 0.000 1.122 97 T CA 0.430 62.404 62.100 -0.211 0.000 1.095 97 T CB -0.546 68.197 68.868 -0.209 0.000 0.930 97 T HN 0.068 nan 8.240 nan 0.000 0.508 98 W N 0.300 121.548 121.300 -0.086 0.000 2.904 98 W HA 0.453 5.113 4.660 0.000 0.000 0.265 98 W C 2.065 178.523 176.519 -0.101 0.000 1.138 98 W CA -0.620 56.675 57.345 -0.085 0.000 1.455 98 W CB 0.270 29.705 29.460 -0.041 0.000 0.924 98 W HN 0.049 nan 8.180 nan 0.000 0.619 99 N N 1.007 119.701 118.700 -0.010 0.000 2.205 99 N HA -0.121 4.619 4.740 0.000 0.000 0.186 99 N C -1.321 174.148 175.510 -0.069 0.000 1.015 99 N CA 1.347 54.281 53.050 -0.193 0.000 0.862 99 N CB -1.609 36.701 38.487 -0.294 0.000 0.986 99 N HN 0.160 nan 8.380 nan 0.000 0.429 100 P HA 0.099 nan 4.420 nan 0.000 0.245 100 P C 0.973 178.301 177.300 0.047 0.000 1.206 100 P CA 0.591 63.684 63.100 -0.012 0.000 0.781 100 P CB 0.096 31.770 31.700 -0.044 0.000 0.994 101 I N -3.874 116.750 120.570 0.091 0.000 4.147 101 I HA 0.316 4.486 4.170 0.000 0.000 0.329 101 I C -0.196 176.133 176.117 0.353 0.000 1.424 101 I CA -0.405 61.004 61.300 0.181 0.000 1.127 101 I CB -0.517 37.544 38.000 0.101 0.000 1.128 101 I HN -0.168 nan 8.210 nan 0.000 0.417 102 S N 0.655 116.568 115.700 0.355 0.000 2.569 102 S HA 0.750 5.220 4.470 0.000 0.000 0.280 102 S C -0.924 173.926 174.600 0.416 0.000 1.111 102 S CA -0.600 57.875 58.200 0.459 0.000 0.887 102 S CB 2.613 66.151 63.200 0.565 0.000 1.095 102 S HN 0.050 nan 8.310 nan 0.000 0.476 103 I N 1.576 122.365 120.570 0.365 0.000 2.440 103 I HA 0.621 4.791 4.170 0.000 0.000 0.294 103 I C 0.660 176.864 176.117 0.145 0.000 0.995 103 I CA 0.119 61.584 61.300 0.276 0.000 1.306 103 I CB 1.421 39.605 38.000 0.307 0.000 1.407 103 I HN 0.985 nan 8.210 nan 0.000 0.501 104 G N 7.720 116.498 108.800 -0.037 0.000 2.660 104 G HA2 0.601 4.562 3.960 0.000 0.000 0.305 104 G HA3 0.601 4.562 3.960 0.000 0.000 0.305 104 G C -0.753 174.101 174.900 -0.077 0.000 1.329 104 G CA -0.404 44.459 45.100 -0.396 0.000 1.000 104 G HN 0.663 nan 8.290 nan 0.000 0.514 105 I N 0.289 120.854 120.570 -0.009 0.000 2.460 105 I HA 0.863 5.033 4.170 0.000 0.000 0.298 105 I C -0.411 175.674 176.117 -0.054 0.000 0.989 105 I CA -0.838 60.476 61.300 0.024 0.000 1.173 105 I CB 2.566 40.601 38.000 0.059 0.000 1.338 105 I HN 0.299 nan 8.210 nan 0.000 0.456 106 S N 5.352 120.934 115.700 -0.196 0.000 2.647 106 S HA 0.583 5.054 4.470 0.000 0.000 0.300 106 S C -0.866 173.642 174.600 -0.154 0.000 1.129 106 S CA -0.503 57.528 58.200 -0.282 0.000 1.029 106 S CB 0.600 63.170 63.200 -1.050 0.000 1.007 106 S HN 0.467 nan 8.310 nan 0.000 0.484 107 F N 4.106 123.999 119.950 -0.094 0.000 2.538 107 F HA 0.302 4.830 4.527 0.001 0.000 0.371 107 F C 1.169 177.044 175.800 0.124 0.000 1.087 107 F CA -0.070 57.927 58.000 -0.006 0.000 1.250 107 F CB 0.606 39.509 39.000 -0.161 0.000 1.110 107 F HN 0.431 nan 8.300 nan 0.000 0.570 108 M N 4.274 124.000 119.600 0.211 0.000 2.557 108 M HA 0.412 4.892 4.480 0.000 0.000 0.328 108 M C 0.462 176.864 176.300 0.170 0.000 1.423 108 M CA 0.113 55.478 55.300 0.109 0.000 1.418 108 M CB -0.564 32.002 32.600 -0.056 0.000 1.381 108 M HN 0.802 nan 8.290 nan 0.000 0.467 109 G N 2.339 111.195 108.800 0.092 0.000 2.359 109 G HA2 -0.067 3.893 3.960 0.000 0.000 0.314 109 G HA3 -0.067 3.893 3.960 0.000 0.000 0.314 109 G C -1.915 172.717 174.900 -0.446 0.000 1.364 109 G CA -1.074 43.905 45.100 -0.201 0.000 0.978 109 G HN 0.610 nan 8.290 nan 0.000 0.615 110 N N -0.517 117.805 118.700 -0.629 0.000 2.457 110 N HA 0.541 5.282 4.740 0.000 0.000 0.250 110 N C -0.618 174.487 175.510 -0.675 0.000 0.982 110 N CA -0.639 51.950 53.050 -0.768 0.000 0.941 110 N CB 0.429 38.621 38.487 -0.491 0.000 1.120 110 N HN 0.461 nan 8.380 nan 0.000 0.505 111 Y N 3.327 123.498 120.300 -0.214 0.000 2.867 111 Y HA 0.228 4.778 4.550 0.000 0.000 0.351 111 Y C 1.258 177.173 175.900 0.024 0.000 1.046 111 Y CA -0.544 57.534 58.100 -0.038 0.000 1.520 111 Y CB 0.168 38.621 38.460 -0.013 0.000 1.337 111 Y HN 0.569 nan 8.280 nan 0.000 0.525 112 M N 0.500 120.140 119.600 0.067 0.000 2.099 112 M HA -0.121 4.360 4.480 0.000 0.000 0.262 112 M C 0.683 177.010 176.300 0.045 0.000 1.067 112 M CA 2.073 57.422 55.300 0.081 0.000 1.124 112 M CB -0.169 32.453 32.600 0.038 0.000 1.353 112 M HN 0.369 nan 8.290 nan 0.000 0.410 113 N N -1.345 117.359 118.700 0.007 0.000 2.269 113 N HA 0.226 4.966 4.740 0.000 0.000 0.236 113 N C -0.498 175.019 175.510 0.012 0.000 1.101 113 N CA -0.457 52.593 53.050 0.001 0.000 1.155 113 N CB -0.181 38.294 38.487 -0.020 0.000 1.526 113 N HN -0.009 nan 8.380 nan 0.000 0.582 114 R N 1.141 121.630 120.500 -0.019 0.000 2.640 114 R HA -0.087 4.253 4.340 0.000 0.000 0.255 114 R C -0.476 175.894 176.300 0.117 0.000 0.882 114 R CA 0.087 56.183 56.100 -0.007 0.000 1.082 114 R CB -0.414 29.818 30.300 -0.115 0.000 0.883 114 R HN 0.243 nan 8.270 nan 0.000 0.421 115 V N 1.502 121.472 119.914 0.094 0.000 2.837 115 V HA 0.603 4.723 4.120 0.000 0.000 0.310 115 V C -2.173 174.012 176.094 0.150 0.000 1.059 115 V CA -2.509 59.849 62.300 0.096 0.000 1.004 115 V CB 1.604 33.432 31.823 0.008 0.000 1.045 115 V HN 0.587 nan 8.190 nan 0.000 0.465 116 P HA 0.462 nan 4.420 nan 0.000 0.278 116 P C -2.789 174.557 177.300 0.077 0.000 1.238 116 P CA -1.604 61.536 63.100 0.068 0.000 0.794 116 P CB -0.034 31.537 31.700 -0.214 0.000 0.955 117 P HA 0.101 nan 4.420 nan 0.000 0.271 117 P C -1.838 175.513 177.300 0.086 0.000 1.218 117 P CA -1.131 62.016 63.100 0.078 0.000 0.780 117 P CB -0.534 31.211 31.700 0.075 0.000 0.901 118 P HA -0.265 nan 4.420 nan 0.000 0.220 118 P C 1.332 178.674 177.300 0.070 0.000 1.155 118 P CA 1.951 65.090 63.100 0.064 0.000 0.880 118 P CB -0.226 31.498 31.700 0.041 0.000 0.790 119 R N -0.841 119.695 120.500 0.060 0.000 2.193 119 R HA 0.033 4.374 4.340 0.000 0.000 0.229 119 R C 2.050 178.386 176.300 0.060 0.000 1.110 119 R CA 1.510 57.638 56.100 0.048 0.000 0.988 119 R CB -1.214 29.110 30.300 0.038 0.000 0.871 119 R HN 0.097 nan 8.270 nan 0.000 0.458 120 A N 1.833 124.718 122.820 0.109 0.000 1.930 120 A HA 0.090 4.410 4.320 0.000 0.000 0.215 120 A C 2.222 179.936 177.584 0.218 0.000 1.176 120 A CA 0.600 52.718 52.037 0.136 0.000 0.632 120 A CB -0.255 18.888 19.000 0.238 0.000 0.819 120 A HN 0.250 nan 8.150 nan 0.000 0.445 121 L N -1.076 120.320 121.223 0.287 0.000 2.156 121 L HA -0.092 4.248 4.340 0.000 0.000 0.208 121 L C 2.747 179.698 176.870 0.135 0.000 1.095 121 L CA 0.944 56.000 54.840 0.361 0.000 0.770 121 L CB -0.449 41.795 42.059 0.309 0.000 0.914 121 L HN 0.315 nan 8.230 nan 0.000 0.439 122 R N 0.116 120.648 120.500 0.053 0.000 2.090 122 R HA -0.054 4.286 4.340 0.000 0.000 0.228 122 R C 2.480 178.745 176.300 -0.058 0.000 1.110 122 R CA 1.146 57.228 56.100 -0.030 0.000 0.973 122 R CB -0.356 29.933 30.300 -0.020 0.000 0.869 122 R HN 0.329 nan 8.270 nan 0.000 0.440 123 A N 1.188 123.983 122.820 -0.041 0.000 1.902 123 A HA -0.121 4.199 4.320 0.000 0.000 0.217 123 A C 2.302 179.812 177.584 -0.123 0.000 1.181 123 A CA 1.800 53.785 52.037 -0.086 0.000 0.623 123 A CB -0.472 18.472 19.000 -0.092 0.000 0.818 123 A HN 0.391 nan 8.150 nan 0.000 0.443 124 A N -1.121 121.641 122.820 -0.096 0.000 1.930 124 A HA -0.085 4.235 4.320 0.000 0.000 0.215 124 A C 2.078 179.594 177.584 -0.113 0.000 1.176 124 A CA 1.356 53.348 52.037 -0.075 0.000 0.632 124 A CB -0.422 18.642 19.000 0.107 0.000 0.819 124 A HN 0.611 nan 8.150 nan 0.000 0.445 125 Q N -0.764 118.902 119.800 -0.223 0.000 2.224 125 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 125 Q C 1.917 177.786 176.000 -0.218 0.000 0.970 125 Q CA 1.435 57.017 55.803 -0.368 0.000 0.865 125 Q CB -0.163 28.277 28.738 -0.495 0.000 0.922 125 Q HN 0.747 nan 8.270 nan 0.000 0.445 126 N N 0.262 118.865 118.700 -0.162 0.000 2.250 126 N HA -0.132 4.608 4.740 0.000 0.000 0.181 126 N C 1.537 176.975 175.510 -0.120 0.000 1.017 126 N CA 0.385 53.359 53.050 -0.127 0.000 0.866 126 N CB -0.005 38.419 38.487 -0.105 0.000 0.985 126 N HN 0.126 nan 8.380 nan 0.000 0.429 127 L N 0.729 121.872 121.223 -0.134 0.000 1.989 127 L HA -0.034 4.306 4.340 0.000 0.000 0.211 127 L C 1.852 178.707 176.870 -0.025 0.000 1.071 127 L CA 1.600 56.363 54.840 -0.129 0.000 0.749 127 L CB -0.725 41.174 42.059 -0.266 0.000 0.890 127 L HN 0.260 nan 8.230 nan 0.000 0.431 128 L N -0.568 120.605 121.223 -0.083 0.000 2.083 128 L HA -0.183 4.158 4.340 0.000 0.000 0.209 128 L C 2.670 179.373 176.870 -0.278 0.000 1.083 128 L CA 1.149 55.875 54.840 -0.190 0.000 0.752 128 L CB -1.098 40.797 42.059 -0.272 0.000 0.899 128 L HN 0.409 nan 8.230 nan 0.000 0.433 129 A N -0.769 121.943 122.820 -0.179 0.000 1.972 129 A HA -0.257 4.063 4.320 0.000 0.000 0.219 129 A C 2.495 179.986 177.584 -0.155 0.000 1.169 129 A CA 1.698 53.651 52.037 -0.140 0.000 0.635 129 A CB -1.085 17.853 19.000 -0.103 0.000 0.810 129 A HN 0.615 nan 8.150 nan 0.000 0.446 130 c N -0.531 117.981 118.600 -0.147 0.000 2.457 130 c HA 0.135 4.705 4.570 0.000 0.000 0.278 130 c C 2.877 176.759 174.090 -0.348 0.000 1.309 130 c CA 0.979 57.209 56.329 -0.164 0.000 1.735 130 c CB -1.557 40.910 42.510 -0.072 0.000 1.992 130 c HN 0.583 nan 8.230 nan 0.000 0.493 131 G N 0.616 109.119 108.800 -0.494 0.000 2.469 131 G HA2 -0.179 3.782 3.960 0.000 0.000 0.219 131 G HA3 -0.179 3.782 3.960 0.000 0.000 0.219 131 G C 1.686 176.219 174.900 -0.610 0.000 1.150 131 G CA 1.579 46.057 45.100 -1.036 0.000 0.763 131 G HN 0.488 nan 8.290 nan 0.000 0.561 132 V N 1.312 121.006 119.914 -0.367 0.000 2.453 132 V HA -0.045 4.075 4.120 0.000 0.000 0.247 132 V C 3.275 179.265 176.094 -0.174 0.000 1.048 132 V CA 1.802 63.983 62.300 -0.198 0.000 1.049 132 V CB -0.803 30.977 31.823 -0.072 0.000 0.672 132 V HN 0.481 nan 8.190 nan 0.000 0.457 133 A N 0.045 122.754 122.820 -0.185 0.000 1.877 133 A HA -0.146 4.174 4.320 0.000 0.000 0.216 133 A C 2.179 179.664 177.584 -0.166 0.000 1.186 133 A CA 1.741 53.692 52.037 -0.143 0.000 0.620 133 A CB -0.575 18.349 19.000 -0.126 0.000 0.822 133 A HN 0.496 nan 8.150 nan 0.000 0.443 134 L N -1.437 119.633 121.223 -0.256 0.000 2.376 134 L HA 0.050 4.391 4.340 0.000 0.000 0.219 134 L C 1.830 178.569 176.870 -0.217 0.000 1.133 134 L CA 0.702 55.390 54.840 -0.253 0.000 0.816 134 L CB -0.427 41.394 42.059 -0.398 0.000 0.933 134 L HN 0.662 nan 8.230 nan 0.000 0.449 135 G N -0.934 107.733 108.800 -0.223 0.000 2.141 135 G HA2 -0.323 3.637 3.960 0.000 0.000 0.242 135 G HA3 -0.323 3.637 3.960 0.000 0.000 0.242 135 G C 0.964 175.769 174.900 -0.159 0.000 0.982 135 G CA 0.477 45.488 45.100 -0.148 0.000 0.662 135 G HN 0.430 nan 8.290 nan 0.000 0.527 136 A N -0.824 121.819 122.820 -0.296 0.000 1.930 136 A HA 0.614 4.934 4.320 0.000 0.000 0.215 136 A C 1.227 178.734 177.584 -0.127 0.000 1.176 136 A CA 1.200 53.091 52.037 -0.242 0.000 0.632 136 A CB 0.080 18.744 19.000 -0.560 0.000 0.819 136 A HN 0.732 nan 8.150 nan 0.000 0.445 137 L N 0.276 121.367 121.223 -0.220 0.000 2.334 137 L HA 0.453 4.793 4.340 0.000 0.000 0.273 137 L C -0.104 176.750 176.870 -0.027 0.000 1.013 137 L CA -1.107 53.684 54.840 -0.082 0.000 0.816 137 L CB 1.837 43.769 42.059 -0.213 0.000 1.278 137 L HN 0.414 nan 8.230 nan 0.000 0.431 138 R N -0.168 120.376 120.500 0.073 0.000 2.500 138 R HA 0.283 4.623 4.340 0.000 0.000 0.275 138 R C 0.942 177.357 176.300 0.191 0.000 1.051 138 R CA -0.337 55.816 56.100 0.088 0.000 1.088 138 R CB 0.594 30.935 30.300 0.069 0.000 1.063 138 R HN 0.659 nan 8.270 nan 0.000 0.511 139 S N 0.681 116.470 115.700 0.148 0.000 2.493 139 S HA -0.156 4.314 4.470 0.000 0.000 0.243 139 S C 0.908 175.624 174.600 0.193 0.000 0.991 139 S CA 0.827 59.147 58.200 0.200 0.000 0.957 139 S CB -0.487 62.777 63.200 0.107 0.000 0.756 139 S HN 0.666 nan 8.310 nan 0.000 0.521 140 N N 1.290 120.066 118.700 0.127 0.000 2.416 140 N HA 0.039 4.779 4.740 0.000 0.000 0.177 140 N C 0.337 175.876 175.510 0.049 0.000 1.036 140 N CA 0.280 53.350 53.050 0.033 0.000 0.901 140 N CB -0.417 38.070 38.487 -0.000 0.000 0.976 140 N HN 0.779 nan 8.380 nan 0.000 0.444 141 Y N 2.374 122.736 120.300 0.104 0.000 3.147 141 Y HA -0.195 4.356 4.550 0.001 0.000 0.363 141 Y C -0.444 175.567 175.900 0.184 0.000 1.228 141 Y CA -0.150 58.013 58.100 0.104 0.000 1.590 141 Y CB -0.299 38.224 38.460 0.104 0.000 1.111 141 Y HN -0.033 nan 8.280 nan 0.000 0.604 142 E N 4.615 124.906 120.200 0.151 0.000 2.145 142 E HA 0.492 4.843 4.350 0.000 0.000 0.270 142 E C -1.054 175.729 176.600 0.304 0.000 0.906 142 E CA -1.144 55.331 56.400 0.125 0.000 0.761 142 E CB 2.115 31.824 29.700 0.016 0.000 1.116 142 E HN 0.549 nan 8.360 nan 0.000 0.408 143 V N 3.387 123.498 119.914 0.329 0.000 2.546 143 V HA 0.296 4.416 4.120 0.000 0.000 0.284 143 V C 0.123 176.368 176.094 0.252 0.000 1.050 143 V CA -0.261 62.276 62.300 0.394 0.000 0.981 143 V CB 1.047 33.191 31.823 0.535 0.000 0.990 143 V HN 0.595 nan 8.190 nan 0.000 0.474 144 K N 1.978 122.512 120.400 0.224 0.000 2.477 144 K HA 0.696 5.016 4.320 0.000 0.000 0.255 144 K C 0.058 176.776 176.600 0.197 0.000 0.952 144 K CA -0.467 55.883 56.287 0.105 0.000 0.826 144 K CB 2.153 34.632 32.500 -0.035 0.000 1.331 144 K HN 0.860 nan 8.250 nan 0.000 0.437 145 G N 0.285 109.260 108.800 0.292 0.000 2.507 145 G HA2 0.053 4.013 3.960 0.000 0.000 0.271 145 G HA3 0.053 4.013 3.960 0.000 0.000 0.271 145 G C 0.202 175.163 174.900 0.102 0.000 1.189 145 G CA -0.117 45.147 45.100 0.273 0.000 0.859 145 G HN 0.914 nan 8.290 nan 0.000 0.542 146 H N 0.584 119.625 119.070 -0.048 0.000 2.462 146 H HA -0.088 4.469 4.556 0.001 0.000 0.292 146 H C 2.512 177.759 175.328 -0.135 0.000 1.049 146 H CA 1.099 57.100 56.048 -0.079 0.000 1.334 146 H CB 0.333 30.071 29.762 -0.039 0.000 1.404 146 H HN 0.611 nan 8.280 nan 0.000 0.544 147 R N 0.023 120.411 120.500 -0.188 0.000 2.235 147 R HA -0.042 4.298 4.340 0.000 0.000 0.213 147 R C 0.743 176.911 176.300 -0.221 0.000 1.059 147 R CA 1.307 57.225 56.100 -0.302 0.000 0.997 147 R CB 0.062 30.090 30.300 -0.453 0.000 0.884 147 R HN 0.233 nan 8.270 nan 0.000 0.462 148 D N 1.058 121.370 120.400 -0.147 0.000 2.347 148 D HA -0.041 4.600 4.640 0.000 0.000 0.213 148 D C 1.521 177.704 176.300 -0.195 0.000 0.985 148 D CA 1.020 54.956 54.000 -0.106 0.000 0.879 148 D CB 0.854 41.637 40.800 -0.028 0.000 0.919 148 D HN 0.332 nan 8.370 nan 0.000 0.526 149 V N -1.905 117.845 119.914 -0.273 0.000 3.432 149 V HA 0.288 4.408 4.120 0.000 0.000 0.298 149 V C -0.157 175.856 176.094 -0.136 0.000 1.464 149 V CA -0.320 61.750 62.300 -0.383 0.000 1.046 149 V CB -0.247 30.946 31.823 -1.050 0.000 0.887 149 V HN 0.101 nan 8.190 nan 0.000 0.441 150 Q N -1.001 118.722 119.800 -0.129 0.000 2.574 150 Q HA 0.435 4.775 4.340 0.000 0.000 0.265 150 Q C -3.350 172.553 176.000 -0.163 0.000 0.975 150 Q CA -1.597 54.151 55.803 -0.092 0.000 0.923 150 Q CB 1.028 29.744 28.738 -0.037 0.000 1.518 150 Q HN 0.096 nan 8.270 nan 0.000 0.401 151 P HA 0.040 nan 4.420 nan 0.000 0.252 151 P C -0.882 176.332 177.300 -0.142 0.000 1.183 151 P CA 0.928 63.962 63.100 -0.110 0.000 0.973 151 P CB 0.255 31.919 31.700 -0.059 0.000 0.990 152 T N 2.077 116.511 114.554 -0.199 0.000 2.786 152 T HA 0.267 4.617 4.350 0.000 0.000 0.316 152 T C 0.225 174.802 174.700 -0.203 0.000 1.503 152 T CA -0.630 61.351 62.100 -0.199 0.000 1.019 152 T CB 0.575 69.263 68.868 -0.299 0.000 1.415 152 T HN -0.184 nan 8.240 nan 0.000 0.496 153 L N 2.214 123.353 121.223 -0.140 0.000 2.446 153 L HA 0.275 4.616 4.340 0.000 0.000 0.219 153 L C 2.690 179.442 176.870 -0.197 0.000 1.116 153 L CA 1.319 56.083 54.840 -0.128 0.000 0.844 153 L CB -1.720 40.326 42.059 -0.023 0.000 0.970 153 L HN 0.874 nan 8.230 nan 0.000 0.457 154 S N 0.908 116.468 115.700 -0.233 0.000 2.615 154 S HA -0.259 4.211 4.470 0.000 0.000 0.330 154 S C -0.358 173.828 174.600 -0.690 0.000 1.300 154 S CA 2.744 60.719 58.200 -0.376 0.000 1.166 154 S CB -1.037 62.179 63.200 0.027 0.000 1.246 154 S HN 0.268 nan 8.310 nan 0.000 0.442 155 P HA 0.177 nan 4.420 nan 0.000 0.220 155 P C 0.754 177.990 177.300 -0.107 0.000 1.148 155 P CA 1.370 64.355 63.100 -0.192 0.000 0.803 155 P CB -0.428 31.258 31.700 -0.023 0.000 0.782 156 G N 0.055 108.815 108.800 -0.066 0.000 3.338 156 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 156 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 156 G C 0.016 174.983 174.900 0.111 0.000 1.053 156 G CA -0.252 44.973 45.100 0.208 0.000 0.852 156 G HN -0.067 nan 8.290 nan 0.000 0.545 157 D N 0.942 121.392 120.400 0.084 0.000 2.191 157 D HA -0.191 4.449 4.640 0.000 0.000 0.190 157 D C 2.496 178.837 176.300 0.069 0.000 1.007 157 D CA 1.936 55.980 54.000 0.072 0.000 0.865 157 D CB 0.083 40.911 40.800 0.046 0.000 0.929 157 D HN 0.673 nan 8.370 nan 0.000 0.447 158 R N -0.787 119.741 120.500 0.046 0.000 2.127 158 R HA 0.071 4.411 4.340 0.000 0.000 0.217 158 R C 2.096 178.353 176.300 -0.072 0.000 1.074 158 R CA 0.154 56.251 56.100 -0.004 0.000 0.991 158 R CB -0.154 30.151 30.300 0.008 0.000 0.895 158 R HN 0.164 nan 8.270 nan 0.000 0.450 159 L N -0.086 121.089 121.223 -0.080 0.000 2.240 159 L HA -0.073 4.267 4.340 0.000 0.000 0.211 159 L C 1.917 178.618 176.870 -0.282 0.000 1.106 159 L CA 1.489 56.167 54.840 -0.270 0.000 0.793 159 L CB -0.553 41.269 42.059 -0.394 0.000 0.927 159 L HN 0.056 nan 8.230 nan 0.000 0.446 160 Y N 0.662 120.803 120.300 -0.265 0.000 2.200 160 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 160 Y C 2.553 178.255 175.900 -0.329 0.000 1.137 160 Y CA 2.087 60.018 58.100 -0.281 0.000 1.163 160 Y CB -0.220 38.135 38.460 -0.176 0.000 0.988 160 Y HN 0.450 nan 8.280 nan 0.000 0.518 161 E N -0.216 119.817 120.200 -0.277 0.000 2.153 161 E HA -0.181 4.169 4.350 0.000 0.000 0.194 161 E C 1.929 178.303 176.600 -0.377 0.000 0.988 161 E CA 1.338 57.543 56.400 -0.325 0.000 0.811 161 E CB -0.056 29.555 29.700 -0.148 0.000 0.746 161 E HN 0.448 nan 8.360 nan 0.000 0.466 162 I N 1.366 121.715 120.570 -0.369 0.000 2.277 162 I HA -0.213 3.958 4.170 0.000 0.000 0.243 162 I C 2.603 178.360 176.117 -0.600 0.000 1.094 162 I CA 0.708 61.794 61.300 -0.356 0.000 1.393 162 I CB -1.108 36.721 38.000 -0.285 0.000 1.078 162 I HN 0.239 nan 8.210 nan 0.000 0.417 163 I N -0.543 119.474 120.570 -0.922 0.000 2.916 163 I HA -0.178 3.992 4.170 0.000 0.000 0.267 163 I C 2.070 177.583 176.117 -1.006 0.000 1.263 163 I CA 1.310 61.764 61.300 -1.411 0.000 1.471 163 I CB -1.027 36.231 38.000 -1.236 0.000 1.089 163 I HN 0.183 nan 8.210 nan 0.000 0.468 164 Q N 0.964 120.180 119.800 -0.974 0.000 2.297 164 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 164 Q C 1.893 177.632 176.000 -0.435 0.000 0.962 164 Q CA 1.713 56.878 55.803 -1.064 0.000 0.879 164 Q CB -0.122 28.034 28.738 -0.970 0.000 0.947 164 Q HN 0.810 nan 8.270 nan 0.000 0.462 165 T N -2.664 111.739 114.554 -0.251 0.000 3.081 165 T HA -0.032 4.318 4.350 0.000 0.000 0.255 165 T C 0.178 174.999 174.700 0.200 0.000 1.113 165 T CA -0.350 61.744 62.100 -0.010 0.000 1.082 165 T CB -0.055 68.824 68.868 0.018 0.000 0.939 165 T HN 0.091 nan 8.240 nan 0.000 0.506 166 W N 2.438 123.714 121.300 -0.041 0.000 2.231 166 W HA 0.412 5.072 4.660 0.000 0.000 0.341 166 W C 1.894 178.470 176.519 0.096 0.000 1.298 166 W CA -1.318 56.054 57.345 0.045 0.000 1.266 166 W CB 0.070 29.578 29.460 0.080 0.000 1.172 166 W HN 0.100 nan 8.180 nan 0.000 0.568 167 S N 1.131 117.011 115.700 0.300 0.000 2.402 167 S HA -0.253 4.218 4.470 0.000 0.000 0.233 167 S C 1.257 175.948 174.600 0.151 0.000 1.030 167 S CA 1.734 60.059 58.200 0.207 0.000 1.003 167 S CB -0.218 63.103 63.200 0.202 0.000 0.813 167 S HN 0.487 nan 8.310 nan 0.000 0.477 168 H N -1.555 117.554 119.070 0.065 0.000 2.586 168 H HA 0.278 4.834 4.556 0.001 0.000 0.273 168 H C -0.425 174.956 175.328 0.088 0.000 0.997 168 H CA -0.373 55.647 56.048 -0.047 0.000 1.177 168 H CB -0.206 29.335 29.762 -0.368 0.000 1.471 168 H HN 0.423 nan 8.280 nan 0.000 0.538 169 Y N 2.949 123.346 120.300 0.163 0.000 2.637 169 Y HA 0.125 4.675 4.550 0.000 0.000 0.350 169 Y C -0.162 175.773 175.900 0.059 0.000 1.069 169 Y CA -0.646 57.519 58.100 0.107 0.000 1.397 169 Y CB 0.110 38.598 38.460 0.046 0.000 1.163 169 Y HN -0.063 nan 8.280 nan 0.000 0.527 170 R N 5.504 125.826 120.500 -0.296 0.000 2.265 170 R HA 0.486 4.827 4.340 0.000 0.000 0.319 170 R C 0.478 176.545 176.300 -0.388 0.000 1.006 170 R CA -0.025 55.938 56.100 -0.228 0.000 0.880 170 R CB 0.908 31.165 30.300 -0.071 0.000 1.077 170 R HN 0.945 nan 8.270 nan 0.000 0.454 171 A N 0.000 122.692 122.820 -0.213 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.968 52.037 -0.116 0.000 0.836 171 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486