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 3ogx_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 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 2 D N 0.849 121.227 120.400 -0.037 0.000 2.198 2 D HA 0.227 4.867 4.640 0.000 0.000 0.247 2 D C -1.794 174.489 176.300 -0.029 0.000 1.010 2 D CA -1.454 52.525 54.000 -0.035 0.000 0.880 2 D CB 1.830 42.602 40.800 -0.047 0.000 1.209 2 D HN 0.003 nan 8.370 nan 0.000 0.451 3 P HA -0.020 nan 4.420 nan 0.000 0.215 3 P C -1.908 175.383 177.300 -0.015 0.000 1.157 3 P CA 0.845 63.936 63.100 -0.015 0.000 0.874 3 P CB -0.814 30.878 31.700 -0.013 0.000 0.790 4 P HA 0.174 nan 4.420 nan 0.000 0.268 4 P C -0.524 176.765 177.300 -0.018 0.000 1.282 4 P CA 0.111 63.199 63.100 -0.020 0.000 0.880 4 P CB 0.144 31.828 31.700 -0.027 0.000 0.971 5 A N 3.417 126.234 122.820 -0.005 0.000 2.546 5 A HA 0.162 4.482 4.320 0.000 0.000 0.243 5 A C 0.357 177.946 177.584 0.008 0.000 1.063 5 A CA -0.098 51.944 52.037 0.009 0.000 0.757 5 A CB -0.245 18.765 19.000 0.018 0.000 0.991 5 A HN 0.689 nan 8.150 nan 0.000 0.503 6 c N 2.358 120.971 118.600 0.021 0.000 2.561 6 c HA 0.793 5.363 4.570 0.000 0.000 0.319 6 c C 1.223 175.324 174.090 0.018 0.000 1.198 6 c CA 0.811 57.145 56.329 0.009 0.000 1.665 6 c CB 0.366 42.870 42.510 -0.010 0.000 2.258 6 c HN 2.201 nan 8.230 nan 0.000 0.493 7 G N 3.816 112.610 108.800 -0.010 0.000 2.581 7 G HA2 -0.132 3.828 3.960 0.000 0.000 0.291 7 G HA3 -0.132 3.828 3.960 0.000 0.000 0.291 7 G C -0.310 174.575 174.900 -0.024 0.000 1.277 7 G CA 0.224 45.307 45.100 -0.027 0.000 0.959 7 G HN 1.346 nan 8.290 nan 0.000 0.554 8 S N -0.493 115.180 115.700 -0.045 0.000 2.776 8 S HA 0.615 5.085 4.470 0.000 0.000 0.284 8 S C -0.392 174.162 174.600 -0.076 0.000 1.160 8 S CA -0.373 57.799 58.200 -0.047 0.000 1.051 8 S CB 1.196 64.364 63.200 -0.053 0.000 1.037 8 S HN 0.683 nan 8.310 nan 0.000 0.485 9 I N 2.458 123.001 120.570 -0.045 0.000 2.465 9 I HA 0.394 4.564 4.170 0.000 0.000 0.291 9 I C -0.448 175.647 176.117 -0.036 0.000 1.014 9 I CA -0.986 60.285 61.300 -0.049 0.000 1.093 9 I CB 2.019 40.046 38.000 0.045 0.000 1.267 9 I HN 0.266 nan 8.210 nan 0.000 0.431 10 V N 8.159 128.004 119.914 -0.114 0.000 2.439 10 V HA 0.169 4.289 4.120 0.000 0.000 0.271 10 V C -2.082 174.116 176.094 0.174 0.000 1.040 10 V CA -1.301 60.983 62.300 -0.027 0.000 1.002 10 V CB 0.168 31.877 31.823 -0.190 0.000 1.000 10 V HN 0.544 nan 8.190 nan 0.000 0.477 11 P HA 0.256 nan 4.420 nan 0.000 0.272 11 P C 0.798 178.177 177.300 0.131 0.000 1.230 11 P CA -0.407 62.781 63.100 0.147 0.000 0.788 11 P CB 0.693 32.435 31.700 0.069 0.000 0.949 12 R N 1.085 121.591 120.500 0.010 0.000 2.096 12 R HA -0.187 4.153 4.340 0.000 0.000 0.240 12 R C 2.014 178.007 176.300 -0.512 0.000 1.139 12 R CA 1.452 57.314 56.100 -0.395 0.000 0.952 12 R CB -0.497 29.647 30.300 -0.260 0.000 0.854 12 R HN 0.399 nan 8.270 nan 0.000 0.436 13 R N 0.940 121.301 120.500 -0.232 0.000 2.127 13 R HA -0.144 4.196 4.340 0.000 0.000 0.238 13 R C 1.957 178.180 176.300 -0.128 0.000 1.134 13 R CA 1.215 57.210 56.100 -0.176 0.000 0.975 13 R CB -0.452 29.796 30.300 -0.087 0.000 0.865 13 R HN 0.510 nan 8.270 nan 0.000 0.447 14 E N 0.173 120.342 120.200 -0.052 0.000 2.072 14 E HA -0.112 4.238 4.350 0.000 0.000 0.190 14 E C 1.260 177.945 176.600 0.141 0.000 0.982 14 E CA 0.819 57.252 56.400 0.056 0.000 0.803 14 E CB 0.014 29.783 29.700 0.114 0.000 0.755 14 E HN 0.508 nan 8.360 nan 0.000 0.453 15 W N 0.351 121.712 121.300 0.103 0.000 3.388 15 W HA 0.304 4.964 4.660 0.000 0.000 0.324 15 W C -0.622 175.935 176.519 0.063 0.000 1.250 15 W CA -0.289 57.125 57.345 0.115 0.000 1.809 15 W CB -0.402 29.173 29.460 0.192 0.000 1.083 15 W HN -0.069 nan 8.180 nan 0.000 0.685 16 R N 0.732 121.126 120.500 -0.177 0.000 3.209 16 R HA -0.136 4.204 4.340 0.000 0.000 0.252 16 R C 0.205 176.267 176.300 -0.397 0.000 0.958 16 R CA 0.641 56.615 56.100 -0.210 0.000 0.651 16 R CB -2.026 28.256 30.300 -0.030 0.000 1.142 16 R HN 0.265 nan 8.270 nan 0.000 0.441 17 A N 1.275 123.574 122.820 -0.869 0.000 2.363 17 A HA 0.476 4.796 4.320 0.000 0.000 0.270 17 A C 0.778 178.127 177.584 -0.391 0.000 1.121 17 A CA -0.479 50.978 52.037 -0.967 0.000 0.800 17 A CB 0.479 18.583 19.000 -1.494 0.000 1.052 17 A HN 0.349 nan 8.150 nan 0.000 0.493 18 L N 1.534 122.640 121.223 -0.194 0.000 2.483 18 L HA 0.287 4.627 4.340 0.000 0.000 0.275 18 L C 1.174 177.989 176.870 -0.092 0.000 1.220 18 L CA -0.133 54.653 54.840 -0.090 0.000 0.833 18 L CB 0.527 42.577 42.059 -0.015 0.000 1.102 18 L HN 0.830 nan 8.230 nan 0.000 0.490 19 A N 2.285 125.068 122.820 -0.063 0.000 2.407 19 A HA 0.282 4.602 4.320 0.000 0.000 0.248 19 A C 0.220 177.797 177.584 -0.011 0.000 1.082 19 A CA -0.155 51.853 52.037 -0.048 0.000 0.785 19 A CB 0.608 19.585 19.000 -0.037 0.000 1.020 19 A HN 0.633 nan 8.150 nan 0.000 0.489 20 S N -0.166 115.533 115.700 -0.002 0.000 2.576 20 S HA 0.232 4.702 4.470 0.000 0.000 0.276 20 S C 0.519 175.131 174.600 0.021 0.000 1.339 20 S CA -0.281 57.934 58.200 0.025 0.000 1.039 20 S CB 0.335 63.550 63.200 0.026 0.000 0.902 20 S HN 0.632 nan 8.310 nan 0.000 0.516 21 E N 1.807 122.026 120.200 0.033 0.000 2.583 21 E HA 0.180 4.530 4.350 0.000 0.000 0.213 21 E C -0.307 176.307 176.600 0.024 0.000 0.989 21 E CA -0.035 56.381 56.400 0.026 0.000 0.991 21 E CB 0.101 29.819 29.700 0.030 0.000 1.040 21 E HN 0.591 nan 8.360 nan 0.000 0.481 22 c N 1.075 119.690 118.600 0.025 0.000 2.601 22 c HA 0.345 4.915 4.570 0.000 0.000 0.409 22 c C 1.637 175.732 174.090 0.009 0.000 1.293 22 c CA -0.493 55.845 56.329 0.015 0.000 2.101 22 c CB 0.664 43.181 42.510 0.013 0.000 2.639 22 c HN 0.247 nan 8.230 nan 0.000 0.592 23 R N 0.357 120.859 120.500 0.004 0.000 2.568 23 R HA 0.162 4.502 4.340 0.000 0.000 0.254 23 R C 0.063 176.366 176.300 0.005 0.000 0.925 23 R CA -0.038 56.066 56.100 0.006 0.000 1.025 23 R CB -0.121 30.182 30.300 0.006 0.000 1.428 23 R HN 0.741 nan 8.270 nan 0.000 0.573 24 E N 1.733 121.932 120.200 -0.002 0.000 2.360 24 E HA 0.133 4.483 4.350 0.000 0.000 0.269 24 E C -0.252 176.354 176.600 0.010 0.000 1.022 24 E CA 0.225 56.625 56.400 -0.001 0.000 0.887 24 E CB 0.758 30.450 29.700 -0.013 0.000 0.990 24 E HN -0.027 nan 8.360 nan 0.000 0.426 25 R N 2.402 122.914 120.500 0.019 0.000 2.674 25 R HA 0.522 4.862 4.340 0.000 0.000 0.266 25 R C -0.370 175.956 176.300 0.044 0.000 1.016 25 R CA -0.854 55.268 56.100 0.036 0.000 1.062 25 R CB 0.876 31.200 30.300 0.039 0.000 1.142 25 R HN 0.355 nan 8.270 nan 0.000 0.517 26 L N 0.349 121.614 121.223 0.068 0.000 2.375 26 L HA 0.377 4.718 4.340 0.000 0.000 0.268 26 L C 0.038 176.955 176.870 0.078 0.000 1.058 26 L CA -0.693 54.198 54.840 0.084 0.000 0.803 26 L CB 1.875 44.009 42.059 0.126 0.000 1.212 26 L HN 0.576 nan 8.230 nan 0.000 0.451 27 T N 1.781 116.380 114.554 0.075 0.000 2.780 27 T HA 0.334 4.684 4.350 0.000 0.000 0.294 27 T C 0.096 174.840 174.700 0.074 0.000 0.949 27 T CA -0.525 61.612 62.100 0.062 0.000 1.074 27 T CB 0.474 69.372 68.868 0.051 0.000 0.910 27 T HN 0.391 nan 8.240 nan 0.000 0.501 28 R N 3.611 124.147 120.500 0.061 0.000 2.410 28 R HA 0.382 4.723 4.340 0.000 0.000 0.288 28 R C -2.086 174.236 176.300 0.037 0.000 1.051 28 R CA -1.529 54.602 56.100 0.052 0.000 1.021 28 R CB 0.544 30.864 30.300 0.033 0.000 1.032 28 R HN 0.477 nan 8.270 nan 0.000 0.481 29 P HA 0.182 nan 4.420 nan 0.000 0.286 29 P C -0.638 176.702 177.300 0.066 0.000 1.261 29 P CA -0.482 62.636 63.100 0.030 0.000 0.821 29 P CB 1.273 32.979 31.700 0.010 0.000 1.013 30 V N 3.712 123.682 119.914 0.094 0.000 2.607 30 V HA 0.219 4.340 4.120 0.000 0.000 0.289 30 V C 2.046 178.221 176.094 0.135 0.000 1.053 30 V CA -0.141 62.248 62.300 0.149 0.000 0.996 30 V CB 1.176 33.126 31.823 0.212 0.000 0.995 30 V HN 0.662 nan 8.190 nan 0.000 0.476 31 R N 2.014 122.593 120.500 0.132 0.000 2.237 31 R HA 0.151 4.492 4.340 0.000 0.000 0.195 31 R C -0.485 175.713 176.300 -0.170 0.000 0.956 31 R CA 0.402 56.466 56.100 -0.060 0.000 1.029 31 R CB 0.321 30.492 30.300 -0.214 0.000 0.972 31 R HN 0.691 nan 8.270 nan 0.000 0.493 32 Y N -0.734 119.736 120.300 0.284 0.000 2.485 32 Y HA 0.473 5.023 4.550 -0.000 0.000 0.345 32 Y C -0.688 175.378 175.900 0.277 0.000 0.998 32 Y CA -1.114 57.174 58.100 0.315 0.000 1.059 32 Y CB 2.398 41.102 38.460 0.408 0.000 1.234 32 Y HN -0.368 nan 8.280 nan 0.000 0.461 33 V N 3.549 123.710 119.914 0.412 0.000 2.483 33 V HA 0.450 4.571 4.120 0.000 0.000 0.297 33 V C -0.862 175.369 176.094 0.228 0.000 1.027 33 V CA -0.896 61.575 62.300 0.284 0.000 0.855 33 V CB 1.614 33.576 31.823 0.231 0.000 0.995 33 V HN 0.541 nan 8.190 nan 0.000 0.424 34 V N 5.574 125.578 119.914 0.151 0.000 2.370 34 V HA 0.463 4.583 4.120 0.000 0.000 0.283 34 V C -0.048 176.087 176.094 0.068 0.000 1.023 34 V CA -0.620 61.725 62.300 0.076 0.000 0.857 34 V CB 1.809 33.654 31.823 0.036 0.000 0.985 34 V HN 0.610 nan 8.190 nan 0.000 0.443 35 V N 4.994 124.976 119.914 0.114 0.000 2.394 35 V HA 0.693 4.814 4.120 0.000 0.000 0.282 35 V C 0.327 176.534 176.094 0.188 0.000 1.031 35 V CA -0.059 62.334 62.300 0.156 0.000 0.881 35 V CB 1.514 33.425 31.823 0.148 0.000 0.982 35 V HN 1.071 nan 8.190 nan 0.000 0.451 36 S N 3.141 118.977 115.700 0.226 0.000 2.697 36 S HA 0.802 5.272 4.470 0.000 0.000 0.289 36 S C -1.055 173.776 174.600 0.385 0.000 1.149 36 S CA -0.860 57.539 58.200 0.331 0.000 0.850 36 S CB 2.320 65.754 63.200 0.390 0.000 1.151 36 S HN 0.968 nan 8.310 nan 0.000 0.491 37 H N -1.443 117.783 119.070 0.260 0.000 2.747 37 H HA 0.580 5.136 4.556 0.000 0.000 0.371 37 H C 0.683 176.104 175.328 0.155 0.000 1.161 37 H CA -0.295 55.896 56.048 0.239 0.000 1.167 37 H CB 0.677 30.614 29.762 0.290 0.000 1.732 37 H HN 0.751 nan 8.280 nan 0.000 0.544 38 T N -1.771 112.793 114.554 0.018 0.000 3.055 38 T HA 0.160 4.510 4.350 0.000 0.000 0.265 38 T C 1.435 175.981 174.700 -0.258 0.000 1.111 38 T CA 0.893 62.966 62.100 -0.045 0.000 1.118 38 T CB -0.664 68.168 68.868 -0.059 0.000 0.909 38 T HN 1.334 nan 8.240 nan 0.000 0.501 39 A N 0.136 122.572 122.820 -0.641 0.000 2.829 39 A HA 0.010 4.330 4.320 0.000 0.000 0.267 39 A C 0.989 178.367 177.584 -0.343 0.000 1.370 39 A CA 1.212 52.816 52.037 -0.722 0.000 0.900 39 A CB -2.190 16.425 19.000 -0.641 0.000 1.044 39 A HN 1.213 nan 8.150 nan 0.000 0.691 40 G N -1.315 107.324 108.800 -0.268 0.000 2.828 40 G HA2 0.593 4.553 3.960 0.000 0.000 0.244 40 G HA3 0.593 4.553 3.960 0.000 0.000 0.244 40 G C 0.134 174.919 174.900 -0.190 0.000 1.365 40 G CA 0.301 45.276 45.100 -0.209 0.000 1.041 40 G HN 0.841 nan 8.290 nan 0.000 0.560 41 S N -0.105 115.488 115.700 -0.178 0.000 2.572 41 S HA 0.343 4.813 4.470 0.000 0.000 0.279 41 S C 0.067 174.580 174.600 -0.146 0.000 1.341 41 S CA -0.280 57.798 58.200 -0.203 0.000 1.043 41 S CB 0.481 63.562 63.200 -0.198 0.000 0.887 41 S HN 0.774 nan 8.310 nan 0.000 0.516 42 H N -1.103 117.911 119.070 -0.094 0.000 2.523 42 H HA 0.791 5.347 4.556 0.000 0.000 0.345 42 H C -0.067 175.242 175.328 -0.032 0.000 1.261 42 H CA -1.246 54.773 56.048 -0.049 0.000 1.343 42 H CB 0.329 30.087 29.762 -0.008 0.000 1.650 42 H HN 0.741 nan 8.280 nan 0.000 0.591 43 c N 0.259 118.991 118.600 0.220 0.000 3.170 43 c HA 0.511 5.081 4.570 0.000 0.000 0.319 43 c C -0.815 173.367 174.090 0.152 0.000 1.260 43 c CA -0.530 55.874 56.329 0.126 0.000 1.374 43 c CB 1.445 43.963 42.510 0.014 0.000 1.739 43 c HN 1.073 nan 8.230 nan 0.000 0.479 44 D N -0.273 120.201 120.400 0.123 0.000 2.620 44 D HA 0.300 4.940 4.640 0.000 0.000 0.260 44 D C 0.214 176.563 176.300 0.083 0.000 1.367 44 D CA 0.218 54.280 54.000 0.102 0.000 0.805 44 D CB 0.179 41.035 40.800 0.093 0.000 1.096 44 D HN 0.993 nan 8.370 nan 0.000 0.488 45 T N -4.199 110.403 114.554 0.079 0.000 2.906 45 T HA 0.519 4.870 4.350 0.000 0.000 0.295 45 T C -2.313 172.447 174.700 0.100 0.000 1.061 45 T CA -2.072 60.073 62.100 0.076 0.000 1.000 45 T CB 2.517 71.420 68.868 0.059 0.000 1.103 45 T HN -0.410 nan 8.240 nan 0.000 0.486 46 P HA 0.012 nan 4.420 nan 0.000 0.219 46 P C 1.473 178.861 177.300 0.147 0.000 1.146 46 P CA 1.270 64.462 63.100 0.154 0.000 0.808 46 P CB -0.127 31.638 31.700 0.108 0.000 0.779 47 A N 0.123 123.000 122.820 0.095 0.000 1.840 47 A HA -0.149 4.171 4.320 0.000 0.000 0.214 47 A C 2.401 180.016 177.584 0.051 0.000 1.198 47 A CA 2.265 54.347 52.037 0.075 0.000 0.608 47 A CB -1.573 17.460 19.000 0.055 0.000 0.839 47 A HN 0.299 nan 8.150 nan 0.000 0.443 48 S N -0.712 115.009 115.700 0.034 0.000 2.368 48 S HA -0.211 4.259 4.470 0.000 0.000 0.225 48 S C 1.882 176.457 174.600 -0.041 0.000 1.030 48 S CA 1.473 59.675 58.200 0.003 0.000 0.999 48 S CB -1.353 61.851 63.200 0.008 0.000 0.844 48 S HN 0.535 nan 8.310 nan 0.000 0.459 49 c N 1.869 120.445 118.600 -0.039 0.000 2.432 49 c HA 0.299 4.870 4.570 0.000 0.000 0.282 49 c C 3.145 176.979 174.090 -0.427 0.000 1.388 49 c CA 0.389 56.599 56.329 -0.198 0.000 1.777 49 c CB -1.779 40.688 42.510 -0.072 0.000 1.882 49 c HN 0.767 nan 8.230 nan 0.000 0.520 50 A N -0.458 122.289 122.820 -0.122 0.000 1.930 50 A HA -0.137 4.183 4.320 0.000 0.000 0.215 50 A C 2.081 179.662 177.584 -0.005 0.000 1.176 50 A CA 1.478 53.517 52.037 0.003 0.000 0.632 50 A CB -0.549 18.586 19.000 0.224 0.000 0.819 50 A HN 0.497 nan 8.150 nan 0.000 0.445 51 Q N -0.303 119.490 119.800 -0.011 0.000 2.002 51 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 51 Q C 2.223 178.187 176.000 -0.059 0.000 0.988 51 Q CA 2.458 58.261 55.803 0.001 0.000 0.843 51 Q CB -0.537 28.195 28.738 -0.010 0.000 0.908 51 Q HN 0.564 nan 8.270 nan 0.000 0.420 52 Q N -0.192 119.523 119.800 -0.141 0.000 2.029 52 Q HA -0.144 4.196 4.340 0.000 0.000 0.209 52 Q C 1.921 177.758 176.000 -0.272 0.000 0.999 52 Q CA 2.510 58.197 55.803 -0.193 0.000 0.857 52 Q CB -1.047 27.559 28.738 -0.221 0.000 0.926 52 Q HN 0.478 nan 8.270 nan 0.000 0.415 53 A N -0.159 122.372 122.820 -0.482 0.000 2.076 53 A HA -0.251 4.069 4.320 0.000 0.000 0.220 53 A C 2.007 179.290 177.584 -0.503 0.000 1.160 53 A CA 1.798 53.395 52.037 -0.733 0.000 0.653 53 A CB -0.543 17.656 19.000 -1.334 0.000 0.801 53 A HN 0.573 nan 8.150 nan 0.000 0.455 54 Q N -0.510 119.252 119.800 -0.064 0.000 2.163 54 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 54 Q C 1.595 177.669 176.000 0.124 0.000 0.954 54 Q CA 1.054 57.028 55.803 0.285 0.000 0.851 54 Q CB -0.051 28.860 28.738 0.287 0.000 0.928 54 Q HN 0.721 nan 8.270 nan 0.000 0.459 55 N N -0.277 118.430 118.700 0.012 0.000 2.244 55 N HA -0.115 4.625 4.740 0.000 0.000 0.183 55 N C 1.740 177.238 175.510 -0.020 0.000 1.016 55 N CA 1.075 54.123 53.050 -0.003 0.000 0.866 55 N CB 0.132 38.592 38.487 -0.045 0.000 0.980 55 N HN 0.099 nan 8.380 nan 0.000 0.430 56 V N 1.646 121.507 119.914 -0.088 0.000 2.407 56 V HA -0.166 3.955 4.120 0.000 0.000 0.245 56 V C 2.664 178.641 176.094 -0.195 0.000 1.041 56 V CA 1.275 63.476 62.300 -0.165 0.000 1.040 56 V CB -0.562 31.148 31.823 -0.188 0.000 0.671 56 V HN 0.301 nan 8.190 nan 0.000 0.455 57 Q N 0.082 119.862 119.800 -0.033 0.000 2.061 57 Q HA -0.262 4.079 4.340 0.000 0.000 0.204 57 Q C 2.418 178.489 176.000 0.118 0.000 0.984 57 Q CA 2.413 58.292 55.803 0.127 0.000 0.846 57 Q CB -0.323 28.668 28.738 0.421 0.000 0.902 57 Q HN 0.566 nan 8.270 nan 0.000 0.421 58 S N -0.521 115.246 115.700 0.113 0.000 2.377 58 S HA -0.274 4.196 4.470 0.000 0.000 0.224 58 S C 1.757 176.406 174.600 0.082 0.000 1.042 58 S CA 1.655 59.911 58.200 0.092 0.000 1.086 58 S CB -0.861 62.389 63.200 0.084 0.000 0.995 58 S HN 0.681 nan 8.310 nan 0.000 0.428 59 Y N 1.421 121.694 120.300 -0.045 0.000 2.228 59 Y HA -0.228 4.323 4.550 0.000 0.000 0.285 59 Y C 2.174 178.048 175.900 -0.043 0.000 1.178 59 Y CA 2.407 60.476 58.100 -0.051 0.000 1.202 59 Y CB -0.561 37.867 38.460 -0.053 0.000 0.974 59 Y HN 0.578 nan 8.280 nan 0.000 0.527 60 H N -2.511 116.500 119.070 -0.098 0.000 2.403 60 H HA -0.084 4.472 4.556 0.000 0.000 0.298 60 H C 2.146 177.299 175.328 -0.291 0.000 1.059 60 H CA 1.150 57.011 56.048 -0.313 0.000 1.363 60 H CB 0.198 29.976 29.762 0.026 0.000 1.410 60 H HN 0.232 nan 8.280 nan 0.000 0.528 61 V N 0.675 120.614 119.914 0.042 0.000 2.374 61 V HA -0.111 4.009 4.120 0.000 0.000 0.241 61 V C 2.305 178.362 176.094 -0.062 0.000 1.034 61 V CA 1.105 63.420 62.300 0.025 0.000 1.037 61 V CB -0.078 31.793 31.823 0.080 0.000 0.682 61 V HN 0.303 nan 8.190 nan 0.000 0.463 62 R N 0.694 121.152 120.500 -0.069 0.000 2.090 62 R HA 0.014 4.354 4.340 0.000 0.000 0.228 62 R C 1.742 177.937 176.300 -0.175 0.000 1.110 62 R CA 1.032 57.079 56.100 -0.088 0.000 0.973 62 R CB -0.637 29.636 30.300 -0.045 0.000 0.869 62 R HN 0.470 nan 8.270 nan 0.000 0.440 63 N N -0.101 118.410 118.700 -0.316 0.000 2.415 63 N HA 0.108 4.848 4.740 0.000 0.000 0.174 63 N C 1.367 176.559 175.510 -0.529 0.000 1.048 63 N CA 0.476 53.250 53.050 -0.460 0.000 0.895 63 N CB 0.491 38.526 38.487 -0.754 0.000 1.036 63 N HN 0.130 nan 8.380 nan 0.000 0.449 64 L N -0.968 119.869 121.223 -0.642 0.000 2.766 64 L HA 0.370 4.710 4.340 0.000 0.000 0.242 64 L C 0.696 177.256 176.870 -0.518 0.000 1.136 64 L CA -0.097 54.309 54.840 -0.725 0.000 0.933 64 L CB 0.249 41.502 42.059 -1.344 0.000 1.241 64 L HN 0.062 nan 8.230 nan 0.000 0.522 65 G N -0.253 108.367 108.800 -0.301 0.000 2.249 65 G HA2 -0.253 3.707 3.960 0.000 0.000 0.273 65 G HA3 -0.253 3.707 3.960 0.000 0.000 0.273 65 G C -0.280 174.706 174.900 0.142 0.000 1.036 65 G CA -0.184 44.876 45.100 -0.066 0.000 0.824 65 G HN 0.190 nan 8.290 nan 0.000 0.504 66 W N -1.116 120.159 121.300 -0.042 0.000 2.283 66 W HA 0.525 5.186 4.660 0.001 0.000 0.341 66 W C 1.841 178.357 176.519 -0.004 0.000 1.206 66 W CA -1.286 56.037 57.345 -0.037 0.000 1.294 66 W CB -0.071 29.350 29.460 -0.065 0.000 1.154 66 W HN 0.545 nan 8.180 nan 0.000 0.613 67 c N -1.003 117.729 118.600 0.221 0.000 2.466 67 c HA 0.035 4.605 4.570 0.000 0.000 0.283 67 c C 0.283 174.452 174.090 0.132 0.000 1.472 67 c CA 0.674 57.078 56.329 0.125 0.000 1.765 67 c CB -1.569 40.980 42.510 0.067 0.000 1.724 67 c HN 0.606 nan 8.230 nan 0.000 0.560 68 D N -2.231 118.289 120.400 0.200 0.000 2.913 68 D HA 0.118 4.758 4.640 0.000 0.000 0.293 68 D C -0.962 175.526 176.300 0.312 0.000 1.238 68 D CA -0.354 53.768 54.000 0.203 0.000 0.738 68 D CB 0.993 41.876 40.800 0.138 0.000 1.254 68 D HN 0.092 nan 8.370 nan 0.000 0.429 69 V N 1.657 121.768 119.914 0.328 0.000 2.752 69 V HA 0.343 4.464 4.120 0.000 0.000 0.306 69 V C 1.724 178.073 176.094 0.425 0.000 1.099 69 V CA 1.693 64.243 62.300 0.416 0.000 1.240 69 V CB 0.815 32.829 31.823 0.319 0.000 0.887 69 V HN 0.716 nan 8.190 nan 0.000 0.499 70 G N 5.660 114.854 108.800 0.658 0.000 2.448 70 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 70 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 70 G C 0.301 175.163 174.900 -0.063 0.000 1.127 70 G CA 0.585 45.738 45.100 0.088 0.000 0.766 70 G HN 0.725 nan 8.290 nan 0.000 0.552 71 Y N -0.243 120.207 120.300 0.249 0.000 2.354 71 Y HA 0.311 4.861 4.550 0.000 0.000 0.322 71 Y C 1.487 177.349 175.900 -0.064 0.000 1.253 71 Y CA -0.992 57.154 58.100 0.076 0.000 1.272 71 Y CB 0.698 39.184 38.460 0.044 0.000 1.255 71 Y HN -0.138 nan 8.280 nan 0.000 0.500 72 N N 0.562 119.247 118.700 -0.026 0.000 2.354 72 N HA 0.009 4.750 4.740 0.000 0.000 0.179 72 N C -0.938 174.024 175.510 -0.914 0.000 1.021 72 N CA 1.112 53.914 53.050 -0.413 0.000 0.887 72 N CB 0.211 38.489 38.487 -0.349 0.000 0.974 72 N HN 0.385 nan 8.380 nan 0.000 0.437 73 F N -0.280 119.606 119.950 -0.108 0.000 2.641 73 F HA 0.425 4.952 4.527 -0.000 0.000 0.308 73 F C -0.874 174.831 175.800 -0.160 0.000 1.105 73 F CA -0.960 56.944 58.000 -0.160 0.000 0.964 73 F CB 1.166 39.991 39.000 -0.291 0.000 1.294 73 F HN -0.342 nan 8.300 nan 0.000 0.442 74 L N 3.454 124.703 121.223 0.043 0.000 2.323 74 L HA 0.679 5.019 4.340 0.000 0.000 0.265 74 L C -0.878 175.947 176.870 -0.075 0.000 1.012 74 L CA -0.657 54.117 54.840 -0.110 0.000 0.820 74 L CB 1.831 43.786 42.059 -0.174 0.000 1.334 74 L HN 0.312 nan 8.230 nan 0.000 0.427 75 I N 0.761 121.215 120.570 -0.195 0.000 2.465 75 I HA 0.564 4.734 4.170 0.000 0.000 0.291 75 I C 0.348 176.460 176.117 -0.007 0.000 1.014 75 I CA -0.328 60.858 61.300 -0.190 0.000 1.093 75 I CB 1.529 39.121 38.000 -0.680 0.000 1.267 75 I HN 0.645 nan 8.210 nan 0.000 0.431 76 G N 3.554 112.445 108.800 0.152 0.000 2.410 76 G HA2 0.390 4.350 3.960 0.000 0.000 0.330 76 G HA3 0.390 4.350 3.960 0.000 0.000 0.330 76 G C 0.300 175.293 174.900 0.155 0.000 1.142 76 G CA -0.311 44.892 45.100 0.171 0.000 0.902 76 G HN 0.714 nan 8.290 nan 0.000 0.491 77 E N 0.117 120.410 120.200 0.155 0.000 2.511 77 E HA -0.085 4.265 4.350 0.000 0.000 0.196 77 E C 0.928 177.588 176.600 0.100 0.000 1.066 77 E CA 0.440 56.919 56.400 0.131 0.000 0.871 77 E CB 0.335 30.103 29.700 0.114 0.000 0.863 77 E HN 0.658 nan 8.360 nan 0.000 0.520 78 D N -0.236 120.234 120.400 0.116 0.000 2.349 78 D HA -0.022 4.618 4.640 0.000 0.000 0.224 78 D C 1.228 177.573 176.300 0.075 0.000 1.029 78 D CA 0.636 54.695 54.000 0.098 0.000 0.879 78 D CB -0.157 40.720 40.800 0.128 0.000 0.906 78 D HN 0.132 nan 8.370 nan 0.000 0.528 79 G N 0.262 109.107 108.800 0.076 0.000 2.176 79 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 79 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 79 G C -0.110 174.792 174.900 0.003 0.000 1.024 79 G CA 0.385 45.510 45.100 0.041 0.000 0.755 79 G HN 0.421 nan 8.290 nan 0.000 0.507 80 L N -0.586 120.644 121.223 0.012 0.000 2.330 80 L HA 0.701 5.041 4.340 0.000 0.000 0.271 80 L C 0.433 177.183 176.870 -0.200 0.000 1.013 80 L CA -1.379 53.389 54.840 -0.120 0.000 0.816 80 L CB 2.128 44.072 42.059 -0.193 0.000 1.287 80 L HN -0.078 nan 8.230 nan 0.000 0.435 81 V N 1.592 121.318 119.914 -0.315 0.000 2.427 81 V HA 0.314 4.434 4.120 0.000 0.000 0.286 81 V C -0.828 175.002 176.094 -0.441 0.000 1.034 81 V CA -0.456 61.682 62.300 -0.269 0.000 0.893 81 V CB 1.245 32.936 31.823 -0.219 0.000 0.982 81 V HN 0.382 nan 8.190 nan 0.000 0.452 82 Y N 2.062 122.319 120.300 -0.072 0.000 2.361 82 Y HA 0.405 4.955 4.550 0.000 0.000 0.332 82 Y C 0.527 176.459 175.900 0.053 0.000 1.101 82 Y CA -0.559 57.486 58.100 -0.093 0.000 1.137 82 Y CB 1.323 39.561 38.460 -0.369 0.000 1.207 82 Y HN 0.606 nan 8.280 nan 0.000 0.463 83 E N 1.622 122.012 120.200 0.316 0.000 2.229 83 E HA 0.432 4.782 4.350 0.000 0.000 0.283 83 E C -0.119 176.675 176.600 0.324 0.000 1.030 83 E CA -0.120 56.471 56.400 0.318 0.000 0.836 83 E CB 0.723 30.612 29.700 0.315 0.000 1.068 83 E HN 0.932 nan 8.360 nan 0.000 0.401 84 G N 3.477 112.261 108.800 -0.026 0.000 3.410 84 G HA2 0.066 4.026 3.960 0.000 0.000 0.189 84 G HA3 0.066 4.026 3.960 0.000 0.000 0.189 84 G C 0.562 175.405 174.900 -0.094 0.000 1.404 84 G CA -0.402 44.715 45.100 0.028 0.000 0.898 84 G HN 0.553 nan 8.290 nan 0.000 0.650 85 R N 0.428 120.838 120.500 -0.151 0.000 2.237 85 R HA 0.161 4.501 4.340 0.000 0.000 0.219 85 R C 1.447 177.594 176.300 -0.255 0.000 1.080 85 R CA 0.715 56.736 56.100 -0.132 0.000 0.995 85 R CB -0.590 29.664 30.300 -0.076 0.000 0.875 85 R HN 0.872 nan 8.270 nan 0.000 0.462 86 G N 0.142 108.569 108.800 -0.622 0.000 2.693 86 G HA2 -0.302 3.658 3.960 0.000 0.000 0.226 86 G HA3 -0.302 3.658 3.960 0.000 0.000 0.226 86 G C 0.168 174.763 174.900 -0.507 0.000 1.354 86 G CA -0.015 44.622 45.100 -0.772 0.000 0.873 86 G HN 0.405 nan 8.290 nan 0.000 0.562 87 W N 0.071 121.393 121.300 0.037 0.000 2.418 87 W HA 0.040 4.700 4.660 0.000 0.000 0.292 87 W C 2.569 179.135 176.519 0.077 0.000 1.213 87 W CA 0.833 58.267 57.345 0.148 0.000 1.283 87 W CB -0.068 29.506 29.460 0.191 0.000 1.119 87 W HN 0.474 nan 8.180 nan 0.000 0.542 88 N N -0.304 118.555 118.700 0.265 0.000 2.392 88 N HA 0.024 4.764 4.740 0.000 0.000 0.177 88 N C 0.349 175.921 175.510 0.103 0.000 1.066 88 N CA 0.721 53.873 53.050 0.170 0.000 0.895 88 N CB 0.188 38.758 38.487 0.138 0.000 0.988 88 N HN -0.044 nan 8.380 nan 0.000 0.457 89 I N 1.720 122.329 120.570 0.064 0.000 2.385 89 I HA 0.138 4.308 4.170 0.000 0.000 0.294 89 I C 0.823 176.961 176.117 0.035 0.000 0.988 89 I CA -0.974 60.347 61.300 0.034 0.000 1.265 89 I CB 1.174 39.178 38.000 0.007 0.000 1.388 89 I HN -0.080 nan 8.210 nan 0.000 0.480 90 K N 3.809 124.224 120.400 0.026 0.000 2.382 90 K HA 0.399 4.719 4.320 0.000 0.000 0.275 90 K C 0.154 176.748 176.600 -0.011 0.000 1.009 90 K CA -0.138 56.160 56.287 0.019 0.000 0.970 90 K CB 0.751 33.246 32.500 -0.009 0.000 0.934 90 K HN 0.865 nan 8.250 nan 0.000 0.479 91 G N 1.037 109.843 108.800 0.010 0.000 2.509 91 G HA2 0.625 4.585 3.960 0.000 0.000 0.328 91 G HA3 0.625 4.585 3.960 0.000 0.000 0.328 91 G C -1.367 173.399 174.900 -0.223 0.000 1.194 91 G CA -0.879 44.222 45.100 0.002 0.000 0.967 91 G HN 0.699 nan 8.290 nan 0.000 0.488 92 A N 0.105 122.713 122.820 -0.353 0.000 2.536 92 A HA 0.637 4.957 4.320 0.000 0.000 0.329 92 A C 0.027 177.233 177.584 -0.630 0.000 1.321 92 A CA -0.408 51.200 52.037 -0.716 0.000 0.804 92 A CB -0.047 18.168 19.000 -1.309 0.000 1.126 92 A HN 1.106 nan 8.150 nan 0.000 0.480 93 H N -1.338 117.539 119.070 -0.321 0.000 3.950 93 H HA 0.519 5.075 4.556 0.000 0.000 0.262 93 H C 0.387 175.639 175.328 -0.127 0.000 1.115 93 H CA 0.606 56.535 56.048 -0.198 0.000 1.171 93 H CB 0.479 30.194 29.762 -0.078 0.000 1.477 93 H HN 0.574 nan 8.280 nan 0.000 0.729 94 A N 1.082 123.662 122.820 -0.400 0.000 2.663 94 A HA 0.710 5.030 4.320 0.000 0.000 0.273 94 A C 0.967 178.559 177.584 0.014 0.000 0.932 94 A CA 0.062 52.039 52.037 -0.100 0.000 1.055 94 A CB -0.582 18.409 19.000 -0.016 0.000 1.206 94 A HN 1.107 nan 8.150 nan 0.000 0.485 95 G N 0.390 109.166 108.800 -0.040 0.000 2.829 95 G HA2 -0.119 3.841 3.960 0.000 0.000 0.628 95 G HA3 -0.119 3.841 3.960 0.000 0.000 0.628 95 G C -1.632 173.248 174.900 -0.034 0.000 1.412 95 G CA -0.204 44.900 45.100 0.007 0.000 0.864 95 G HN 0.158 nan 8.290 nan 0.000 0.544 96 P HA 0.065 nan 4.420 nan 0.000 0.225 96 P C 1.808 179.061 177.300 -0.079 0.000 1.156 96 P CA 1.885 64.945 63.100 -0.066 0.000 0.787 96 P CB 0.107 31.772 31.700 -0.058 0.000 0.802 97 T N -1.858 112.651 114.554 -0.074 0.000 2.812 97 T HA -0.086 4.264 4.350 0.000 0.000 0.264 97 T C 1.181 175.676 174.700 -0.340 0.000 1.042 97 T CA 1.242 63.197 62.100 -0.241 0.000 1.140 97 T CB -0.674 67.980 68.868 -0.356 0.000 0.870 97 T HN 0.172 nan 8.240 nan 0.000 0.445 98 W N 1.699 122.940 121.300 -0.098 0.000 2.576 98 W HA 0.194 4.854 4.660 0.001 0.000 0.275 98 W C 2.194 178.648 176.519 -0.108 0.000 1.241 98 W CA -0.418 56.867 57.345 -0.100 0.000 1.328 98 W CB -0.341 29.073 29.460 -0.076 0.000 1.092 98 W HN 0.124 nan 8.180 nan 0.000 0.586 99 N N 0.861 119.556 118.700 -0.007 0.000 2.205 99 N HA -0.142 4.598 4.740 0.000 0.000 0.186 99 N C -0.851 174.641 175.510 -0.029 0.000 1.015 99 N CA 1.556 54.515 53.050 -0.153 0.000 0.862 99 N CB -1.928 36.386 38.487 -0.289 0.000 0.986 99 N HN 0.193 nan 8.380 nan 0.000 0.429 100 P HA 0.013 nan 4.420 nan 0.000 0.231 100 P C 1.018 178.349 177.300 0.051 0.000 1.168 100 P CA 0.919 64.016 63.100 -0.005 0.000 0.779 100 P CB 0.002 31.676 31.700 -0.043 0.000 0.844 101 I N -3.467 117.156 120.570 0.088 0.000 3.947 101 I HA 0.345 4.515 4.170 0.000 0.000 0.327 101 I C 0.072 176.394 176.117 0.340 0.000 1.519 101 I CA -0.584 60.821 61.300 0.174 0.000 1.122 101 I CB 0.245 38.306 38.000 0.102 0.000 1.146 101 I HN -0.161 nan 8.210 nan 0.000 0.442 102 S N 0.536 116.444 115.700 0.346 0.000 2.638 102 S HA 0.685 5.155 4.470 0.000 0.000 0.274 102 S C -0.959 173.869 174.600 0.380 0.000 1.157 102 S CA -0.814 57.643 58.200 0.429 0.000 0.826 102 S CB 2.429 65.943 63.200 0.522 0.000 1.139 102 S HN 0.082 nan 8.310 nan 0.000 0.474 103 I N 1.554 122.323 120.570 0.331 0.000 2.377 103 I HA 0.531 4.701 4.170 0.000 0.000 0.293 103 I C 0.720 176.872 176.117 0.057 0.000 0.987 103 I CA -0.226 61.218 61.300 0.240 0.000 1.185 103 I CB 0.921 39.102 38.000 0.302 0.000 1.341 103 I HN 0.992 nan 8.210 nan 0.000 0.455 104 G N 7.333 115.966 108.800 -0.278 0.000 2.368 104 G HA2 0.705 4.666 3.960 0.000 0.000 0.320 104 G HA3 0.705 4.666 3.960 0.000 0.000 0.320 104 G C -0.608 174.176 174.900 -0.194 0.000 1.158 104 G CA -0.447 44.244 45.100 -0.682 0.000 0.912 104 G HN 0.634 nan 8.290 nan 0.000 0.456 105 I N -0.119 120.404 120.570 -0.078 0.000 2.509 105 I HA 0.807 4.978 4.170 0.000 0.000 0.293 105 I C -0.637 175.402 176.117 -0.129 0.000 1.020 105 I CA -0.856 60.409 61.300 -0.058 0.000 1.088 105 I CB 2.599 40.576 38.000 -0.038 0.000 1.267 105 I HN 0.362 nan 8.210 nan 0.000 0.430 106 S N 5.578 121.078 115.700 -0.333 0.000 2.519 106 S HA 0.631 5.101 4.470 0.000 0.000 0.309 106 S C -0.923 173.552 174.600 -0.207 0.000 1.100 106 S CA -0.476 57.505 58.200 -0.365 0.000 1.059 106 S CB 0.741 63.217 63.200 -1.206 0.000 1.008 106 S HN 0.495 nan 8.310 nan 0.000 0.478 107 F N 4.042 123.994 119.950 0.005 0.000 2.427 107 F HA 0.358 4.885 4.527 0.000 0.000 0.352 107 F C 0.998 176.912 175.800 0.190 0.000 1.100 107 F CA -0.328 57.751 58.000 0.131 0.000 1.191 107 F CB 0.908 40.017 39.000 0.183 0.000 1.128 107 F HN 0.356 nan 8.300 nan 0.000 0.533 108 M N 4.283 124.027 119.600 0.241 0.000 2.264 108 M HA 0.426 4.906 4.480 0.000 0.000 0.340 108 M C 0.424 176.822 176.300 0.163 0.000 1.420 108 M CA 0.118 55.481 55.300 0.105 0.000 1.254 108 M CB -0.226 32.352 32.600 -0.037 0.000 1.575 108 M HN 0.852 nan 8.290 nan 0.000 0.452 109 G N 2.218 111.014 108.800 -0.007 0.000 2.343 109 G HA2 0.029 3.989 3.960 0.000 0.000 0.289 109 G HA3 0.029 3.989 3.960 0.000 0.000 0.289 109 G C -2.101 172.486 174.900 -0.522 0.000 1.295 109 G CA -0.837 44.102 45.100 -0.268 0.000 0.869 109 G HN 0.538 nan 8.290 nan 0.000 0.522 110 N N -0.389 117.936 118.700 -0.624 0.000 2.573 110 N HA 0.432 5.172 4.740 0.000 0.000 0.262 110 N C -1.037 174.258 175.510 -0.357 0.000 1.029 110 N CA -0.737 52.114 53.050 -0.332 0.000 0.882 110 N CB 0.794 39.162 38.487 -0.198 0.000 1.204 110 N HN 0.415 nan 8.380 nan 0.000 0.519 111 Y N 2.900 123.396 120.300 0.328 0.000 2.775 111 Y HA 0.212 4.763 4.550 0.000 0.000 0.349 111 Y C 1.670 177.577 175.900 0.012 0.000 1.094 111 Y CA -0.338 57.809 58.100 0.079 0.000 1.467 111 Y CB 0.082 38.523 38.460 -0.033 0.000 1.272 111 Y HN 0.450 nan 8.280 nan 0.000 0.515 112 M N 0.277 119.937 119.600 0.101 0.000 2.200 112 M HA -0.072 4.408 4.480 0.000 0.000 0.265 112 M C 0.570 176.894 176.300 0.040 0.000 1.066 112 M CA 1.453 56.784 55.300 0.053 0.000 1.127 112 M CB -0.196 32.433 32.600 0.049 0.000 1.379 112 M HN 0.363 nan 8.290 nan 0.000 0.420 113 N N -0.101 118.627 118.700 0.047 0.000 2.305 113 N HA 0.209 4.949 4.740 0.000 0.000 0.248 113 N C -0.571 174.973 175.510 0.057 0.000 1.290 113 N CA 0.024 53.097 53.050 0.039 0.000 0.873 113 N CB 1.450 39.951 38.487 0.024 0.000 1.261 113 N HN 0.232 nan 8.380 nan 0.000 0.504 114 R N 0.408 120.972 120.500 0.107 0.000 2.698 114 R HA 0.463 4.803 4.340 0.000 0.000 0.275 114 R C -0.686 175.724 176.300 0.184 0.000 1.001 114 R CA -0.823 55.358 56.100 0.135 0.000 0.896 114 R CB 2.813 33.202 30.300 0.147 0.000 1.218 114 R HN -0.058 nan 8.270 nan 0.000 0.462 115 V N -0.026 119.927 119.914 0.065 0.000 2.532 115 V HA 0.671 4.791 4.120 0.000 0.000 0.295 115 V C -2.524 173.503 176.094 -0.111 0.000 1.041 115 V CA -2.407 59.860 62.300 -0.056 0.000 0.926 115 V CB 1.352 33.132 31.823 -0.072 0.000 0.992 115 V HN 0.575 nan 8.190 nan 0.000 0.457 116 P HA 0.396 nan 4.420 nan 0.000 0.278 116 P C -2.669 174.554 177.300 -0.127 0.000 1.238 116 P CA -1.507 61.396 63.100 -0.327 0.000 0.794 116 P CB 0.082 31.382 31.700 -0.667 0.000 0.955 117 P HA 0.079 nan 4.420 nan 0.000 0.269 117 P C -2.053 175.252 177.300 0.009 0.000 1.215 117 P CA -1.304 61.790 63.100 -0.011 0.000 0.780 117 P CB -0.201 31.503 31.700 0.007 0.000 0.898 118 P HA -0.203 nan 4.420 nan 0.000 0.217 118 P C 1.619 178.936 177.300 0.027 0.000 1.148 118 P CA 1.969 65.079 63.100 0.017 0.000 0.834 118 P CB -0.197 31.506 31.700 0.006 0.000 0.783 119 R N -0.810 119.706 120.500 0.027 0.000 2.092 119 R HA 0.048 4.388 4.340 0.000 0.000 0.231 119 R C 2.153 178.482 176.300 0.049 0.000 1.119 119 R CA 1.394 57.510 56.100 0.026 0.000 0.970 119 R CB -1.435 28.878 30.300 0.022 0.000 0.864 119 R HN 0.042 nan 8.270 nan 0.000 0.440 120 A N 2.434 125.308 122.820 0.090 0.000 1.845 120 A HA -0.078 4.242 4.320 0.000 0.000 0.215 120 A C 2.357 180.095 177.584 0.256 0.000 1.195 120 A CA 1.252 53.390 52.037 0.169 0.000 0.616 120 A CB -0.694 18.450 19.000 0.241 0.000 0.832 120 A HN 0.255 nan 8.150 nan 0.000 0.443 121 L N -0.966 120.410 121.223 0.256 0.000 2.013 121 L HA -0.265 4.075 4.340 0.000 0.000 0.212 121 L C 2.934 179.872 176.870 0.113 0.000 1.073 121 L CA 1.802 56.809 54.840 0.278 0.000 0.753 121 L CB -0.517 41.646 42.059 0.173 0.000 0.890 121 L HN 0.378 nan 8.230 nan 0.000 0.432 122 R N -0.384 120.135 120.500 0.031 0.000 2.073 122 R HA -0.170 4.170 4.340 0.000 0.000 0.234 122 R C 2.429 178.692 176.300 -0.061 0.000 1.134 122 R CA 1.356 57.431 56.100 -0.041 0.000 0.952 122 R CB -0.564 29.717 30.300 -0.033 0.000 0.850 122 R HN 0.400 nan 8.270 nan 0.000 0.433 123 A N 1.477 124.273 122.820 -0.040 0.000 1.859 123 A HA -0.231 4.089 4.320 0.000 0.000 0.217 123 A C 2.425 179.937 177.584 -0.119 0.000 1.198 123 A CA 2.087 54.073 52.037 -0.085 0.000 0.629 123 A CB -0.941 18.005 19.000 -0.091 0.000 0.830 123 A HN 0.433 nan 8.150 nan 0.000 0.446 124 A N -0.710 122.056 122.820 -0.091 0.000 1.884 124 A HA -0.292 4.028 4.320 0.000 0.000 0.219 124 A C 2.158 179.672 177.584 -0.118 0.000 1.197 124 A CA 1.973 53.964 52.037 -0.077 0.000 0.637 124 A CB -0.764 18.353 19.000 0.195 0.000 0.827 124 A HN 0.699 nan 8.150 nan 0.000 0.450 125 Q N -0.801 118.873 119.800 -0.210 0.000 2.050 125 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 125 Q C 1.949 177.835 176.000 -0.190 0.000 0.980 125 Q CA 1.473 57.092 55.803 -0.307 0.000 0.840 125 Q CB -0.437 28.045 28.738 -0.428 0.000 0.898 125 Q HN 0.645 nan 8.270 nan 0.000 0.424 126 N N 1.128 119.737 118.700 -0.153 0.000 2.104 126 N HA -0.152 4.588 4.740 0.000 0.000 0.190 126 N C 1.712 177.154 175.510 -0.113 0.000 1.024 126 N CA 0.697 53.676 53.050 -0.118 0.000 0.853 126 N CB -0.457 37.970 38.487 -0.100 0.000 1.008 126 N HN 0.103 nan 8.380 nan 0.000 0.424 127 L N 1.252 122.393 121.223 -0.138 0.000 1.971 127 L HA -0.126 4.215 4.340 0.000 0.000 0.215 127 L C 1.932 178.771 176.870 -0.052 0.000 1.072 127 L CA 1.551 56.301 54.840 -0.148 0.000 0.758 127 L CB -0.974 40.909 42.059 -0.295 0.000 0.889 127 L HN 0.180 nan 8.230 nan 0.000 0.433 128 L N -0.740 120.417 121.223 -0.109 0.000 2.042 128 L HA -0.212 4.128 4.340 0.000 0.000 0.210 128 L C 2.663 179.405 176.870 -0.213 0.000 1.076 128 L CA 1.284 56.002 54.840 -0.203 0.000 0.749 128 L CB -1.137 40.757 42.059 -0.275 0.000 0.893 128 L HN 0.410 nan 8.230 nan 0.000 0.432 129 A N -0.763 121.978 122.820 -0.132 0.000 1.933 129 A HA -0.223 4.097 4.320 0.000 0.000 0.218 129 A C 2.418 179.932 177.584 -0.116 0.000 1.175 129 A CA 1.865 53.845 52.037 -0.095 0.000 0.628 129 A CB -1.109 17.842 19.000 -0.082 0.000 0.814 129 A HN 0.538 nan 8.150 nan 0.000 0.444 130 c N -1.120 117.413 118.600 -0.112 0.000 2.446 130 c HA 0.028 4.598 4.570 0.000 0.000 0.277 130 c C 3.010 176.922 174.090 -0.296 0.000 1.275 130 c CA 0.558 56.815 56.329 -0.120 0.000 1.727 130 c CB -1.573 40.926 42.510 -0.019 0.000 2.010 130 c HN 0.709 nan 8.230 nan 0.000 0.486 131 G N 0.365 108.895 108.800 -0.450 0.000 2.446 131 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 131 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 131 G C 1.678 176.223 174.900 -0.592 0.000 1.168 131 G CA 1.433 45.902 45.100 -1.052 0.000 0.771 131 G HN 0.384 nan 8.290 nan 0.000 0.551 132 V N 1.738 121.457 119.914 -0.325 0.000 2.237 132 V HA -0.158 3.962 4.120 0.000 0.000 0.245 132 V C 3.379 179.379 176.094 -0.158 0.000 1.046 132 V CA 2.166 64.373 62.300 -0.155 0.000 1.007 132 V CB -1.149 30.670 31.823 -0.008 0.000 0.638 132 V HN 0.498 nan 8.190 nan 0.000 0.445 133 A N -0.400 122.332 122.820 -0.148 0.000 1.903 133 A HA -0.276 4.045 4.320 0.000 0.000 0.219 133 A C 2.231 179.728 177.584 -0.145 0.000 1.191 133 A CA 2.392 54.358 52.037 -0.118 0.000 0.638 133 A CB -0.740 18.199 19.000 -0.101 0.000 0.823 133 A HN 0.510 nan 8.150 nan 0.000 0.451 134 L N -1.979 119.107 121.223 -0.230 0.000 2.201 134 L HA 0.056 4.396 4.340 0.000 0.000 0.212 134 L C 1.883 178.627 176.870 -0.211 0.000 1.105 134 L CA 0.960 55.656 54.840 -0.241 0.000 0.775 134 L CB -0.132 41.693 42.059 -0.390 0.000 0.913 134 L HN 0.696 nan 8.230 nan 0.000 0.440 135 G N -1.937 106.731 108.800 -0.220 0.000 2.163 135 G HA2 -0.271 3.690 3.960 0.000 0.000 0.213 135 G HA3 -0.271 3.690 3.960 0.000 0.000 0.213 135 G C 0.900 175.698 174.900 -0.171 0.000 0.991 135 G CA 0.381 45.393 45.100 -0.148 0.000 0.653 135 G HN 0.406 nan 8.290 nan 0.000 0.518 136 A N -0.644 121.982 122.820 -0.323 0.000 1.930 136 A HA 0.660 4.980 4.320 0.000 0.000 0.215 136 A C 1.223 178.693 177.584 -0.190 0.000 1.176 136 A CA 1.220 53.065 52.037 -0.320 0.000 0.632 136 A CB 0.039 18.573 19.000 -0.776 0.000 0.819 136 A HN 0.708 nan 8.150 nan 0.000 0.445 137 L N -0.300 120.774 121.223 -0.248 0.000 2.334 137 L HA 0.411 4.751 4.340 0.000 0.000 0.270 137 L C 0.062 176.934 176.870 0.002 0.000 1.018 137 L CA -1.032 53.753 54.840 -0.091 0.000 0.811 137 L CB 1.389 43.325 42.059 -0.206 0.000 1.271 137 L HN 0.194 nan 8.230 nan 0.000 0.443 138 R N 0.277 120.833 120.500 0.094 0.000 2.543 138 R HA 0.056 4.396 4.340 0.000 0.000 0.277 138 R C 1.268 177.671 176.300 0.172 0.000 1.074 138 R CA 0.187 56.345 56.100 0.096 0.000 1.076 138 R CB 0.822 31.169 30.300 0.077 0.000 0.993 138 R HN 0.838 nan 8.270 nan 0.000 0.459 139 S N 1.773 117.537 115.700 0.107 0.000 2.402 139 S HA -0.186 4.284 4.470 0.000 0.000 0.233 139 S C 1.006 175.701 174.600 0.157 0.000 1.030 139 S CA 1.360 59.638 58.200 0.131 0.000 1.003 139 S CB -0.265 62.971 63.200 0.060 0.000 0.813 139 S HN 0.782 nan 8.310 nan 0.000 0.477 140 N N 1.283 120.027 118.700 0.073 0.000 2.714 140 N HA 0.114 4.854 4.740 0.000 0.000 0.298 140 N C -0.155 175.346 175.510 -0.016 0.000 1.298 140 N CA -0.787 52.239 53.050 -0.041 0.000 1.007 140 N CB -0.804 37.637 38.487 -0.078 0.000 1.318 140 N HN 0.670 nan 8.380 nan 0.000 0.516 141 Y N -0.231 120.175 120.300 0.177 0.000 2.335 141 Y HA 0.436 4.986 4.550 0.000 0.000 0.348 141 Y C -0.007 175.994 175.900 0.170 0.000 1.280 141 Y CA -0.847 57.317 58.100 0.108 0.000 1.504 141 Y CB 0.416 38.931 38.460 0.092 0.000 1.366 141 Y HN 0.064 nan 8.280 nan 0.000 0.621 142 E N 0.596 120.939 120.200 0.238 0.000 2.234 142 E HA 0.540 4.890 4.350 0.000 0.000 0.266 142 E C -1.725 175.091 176.600 0.361 0.000 0.877 142 E CA -1.040 55.461 56.400 0.169 0.000 0.758 142 E CB 2.220 31.926 29.700 0.010 0.000 1.170 142 E HN 0.589 nan 8.360 nan 0.000 0.415 143 V N 4.503 124.615 119.914 0.330 0.000 2.370 143 V HA 0.349 4.469 4.120 0.000 0.000 0.279 143 V C 0.013 176.169 176.094 0.104 0.000 1.029 143 V CA -0.573 61.929 62.300 0.337 0.000 0.870 143 V CB 1.059 33.186 31.823 0.506 0.000 0.984 143 V HN 0.525 nan 8.190 nan 0.000 0.451 144 K N 2.634 123.090 120.400 0.094 0.000 2.281 144 K HA 0.652 4.973 4.320 0.000 0.000 0.242 144 K C 0.255 176.910 176.600 0.093 0.000 0.971 144 K CA -0.540 55.728 56.287 -0.031 0.000 0.834 144 K CB 2.604 35.008 32.500 -0.160 0.000 1.181 144 K HN 0.799 nan 8.250 nan 0.000 0.435 145 G N -0.559 108.350 108.800 0.183 0.000 2.504 145 G HA2 0.075 4.035 3.960 0.000 0.000 0.288 145 G HA3 0.075 4.035 3.960 0.000 0.000 0.288 145 G C 0.583 175.606 174.900 0.205 0.000 1.182 145 G CA -0.125 45.129 45.100 0.256 0.000 0.894 145 G HN 0.849 nan 8.290 nan 0.000 0.521 146 H N 0.523 119.656 119.070 0.106 0.000 2.293 146 H HA -0.172 4.384 4.556 0.000 0.000 0.300 146 H C 2.700 178.036 175.328 0.013 0.000 1.082 146 H CA 1.720 57.807 56.048 0.065 0.000 1.308 146 H CB 0.226 30.064 29.762 0.126 0.000 1.375 146 H HN 0.567 nan 8.280 nan 0.000 0.495 147 R N 0.355 120.937 120.500 0.138 0.000 2.249 147 R HA -0.117 4.223 4.340 0.000 0.000 0.230 147 R C 0.872 177.182 176.300 0.017 0.000 1.121 147 R CA 1.733 57.825 56.100 -0.014 0.000 0.997 147 R CB -0.113 30.094 30.300 -0.156 0.000 0.867 147 R HN 0.388 nan 8.270 nan 0.000 0.465 148 D N 0.870 121.314 120.400 0.073 0.000 2.347 148 D HA -0.041 4.599 4.640 0.000 0.000 0.215 148 D C 1.534 177.793 176.300 -0.068 0.000 0.976 148 D CA 1.179 55.203 54.000 0.039 0.000 0.884 148 D CB 0.741 41.580 40.800 0.066 0.000 0.915 148 D HN 0.387 nan 8.370 nan 0.000 0.526 149 V N -3.809 116.030 119.914 -0.125 0.000 3.398 149 V HA 0.339 4.459 4.120 0.000 0.000 0.298 149 V C 0.141 176.239 176.094 0.007 0.000 1.496 149 V CA -0.290 61.872 62.300 -0.230 0.000 1.044 149 V CB 0.413 31.603 31.823 -1.055 0.000 0.880 149 V HN -0.161 nan 8.190 nan 0.000 0.443 150 Q N 1.166 121.007 119.800 0.068 0.000 2.482 150 Q HA 0.458 4.799 4.340 0.000 0.000 0.286 150 Q C -3.151 172.861 176.000 0.020 0.000 1.007 150 Q CA -1.682 54.179 55.803 0.097 0.000 0.801 150 Q CB 3.275 32.127 28.738 0.191 0.000 1.455 150 Q HN 0.152 nan 8.270 nan 0.000 0.398 151 P HA 0.175 nan 4.420 nan 0.000 0.292 151 P C -0.869 176.388 177.300 -0.072 0.000 1.326 151 P CA 0.090 63.173 63.100 -0.027 0.000 0.787 151 P CB 1.166 32.864 31.700 -0.004 0.000 0.903 152 T N 1.915 116.398 114.554 -0.118 0.000 2.770 152 T HA 0.209 4.559 4.350 0.000 0.000 0.323 152 T C 0.672 175.283 174.700 -0.148 0.000 1.683 152 T CA -0.591 61.419 62.100 -0.150 0.000 1.024 152 T CB 0.307 68.999 68.868 -0.294 0.000 1.557 152 T HN 0.071 nan 8.240 nan 0.000 0.494 153 L N 1.421 122.584 121.223 -0.100 0.000 2.240 153 L HA 0.216 4.556 4.340 0.000 0.000 0.211 153 L C 1.721 178.512 176.870 -0.133 0.000 1.106 153 L CA 0.449 55.232 54.840 -0.094 0.000 0.793 153 L CB -0.177 41.873 42.059 -0.016 0.000 0.927 153 L HN 0.639 nan 8.230 nan 0.000 0.446 154 S N 1.077 116.726 115.700 -0.085 0.000 2.552 154 S HA 0.055 4.526 4.470 0.000 0.000 0.289 154 S C -1.656 172.897 174.600 -0.078 0.000 1.304 154 S CA -0.992 57.147 58.200 -0.102 0.000 1.063 154 S CB 0.606 63.897 63.200 0.153 0.000 0.848 154 S HN 0.029 nan 8.310 nan 0.000 0.499 155 P HA 0.294 nan 4.420 nan 0.000 0.259 155 P C 0.248 177.168 177.300 -0.633 0.000 1.530 155 P CA 0.132 63.042 63.100 -0.317 0.000 1.022 155 P CB -0.492 31.194 31.700 -0.024 0.000 1.514 156 G N 1.108 109.615 108.800 -0.489 0.000 2.784 156 G HA2 -0.155 3.805 3.960 0.000 0.000 0.686 156 G HA3 -0.155 3.805 3.960 0.000 0.000 0.686 156 G C 0.137 174.979 174.900 -0.096 0.000 1.156 156 G CA -0.525 44.414 45.100 -0.269 0.000 0.757 156 G HN -0.027 nan 8.290 nan 0.000 0.642 157 D N 0.835 121.198 120.400 -0.063 0.000 2.116 157 D HA -0.138 4.502 4.640 0.000 0.000 0.193 157 D C 2.545 178.850 176.300 0.010 0.000 0.998 157 D CA 1.395 55.381 54.000 -0.023 0.000 0.836 157 D CB 0.051 40.830 40.800 -0.034 0.000 0.951 157 D HN 0.430 nan 8.370 nan 0.000 0.449 158 R N 0.413 120.910 120.500 -0.006 0.000 2.088 158 R HA -0.112 4.228 4.340 0.000 0.000 0.232 158 R C 2.435 178.669 176.300 -0.111 0.000 1.136 158 R CA 0.501 56.581 56.100 -0.034 0.000 0.926 158 R CB -1.377 28.926 30.300 0.005 0.000 0.837 158 R HN 0.240 nan 8.270 nan 0.000 0.429 159 L N 0.510 121.643 121.223 -0.150 0.000 2.127 159 L HA -0.188 4.152 4.340 0.000 0.000 0.211 159 L C 2.218 178.895 176.870 -0.321 0.000 1.089 159 L CA 1.587 56.224 54.840 -0.338 0.000 0.757 159 L CB -0.773 41.030 42.059 -0.427 0.000 0.899 159 L HN 0.167 nan 8.230 nan 0.000 0.434 160 Y N 0.756 120.882 120.300 -0.290 0.000 2.114 160 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 160 Y C 2.409 178.106 175.900 -0.338 0.000 1.143 160 Y CA 2.245 60.173 58.100 -0.286 0.000 1.135 160 Y CB -0.225 38.117 38.460 -0.197 0.000 0.980 160 Y HN 0.384 nan 8.280 nan 0.000 0.499 161 E N 0.051 120.147 120.200 -0.173 0.000 2.070 161 E HA -0.256 4.094 4.350 0.000 0.000 0.197 161 E C 2.213 178.591 176.600 -0.369 0.000 1.004 161 E CA 1.905 58.165 56.400 -0.234 0.000 0.805 161 E CB -0.380 29.254 29.700 -0.111 0.000 0.744 161 E HN 0.539 nan 8.360 nan 0.000 0.451 162 I N 1.368 121.721 120.570 -0.362 0.000 2.226 162 I HA -0.239 3.931 4.170 0.000 0.000 0.245 162 I C 2.573 178.283 176.117 -0.679 0.000 1.100 162 I CA 1.020 62.100 61.300 -0.367 0.000 1.374 162 I CB -0.324 37.509 38.000 -0.277 0.000 1.057 162 I HN 0.196 nan 8.210 nan 0.000 0.413 163 I N -1.759 118.193 120.570 -1.030 0.000 2.830 163 I HA -0.164 4.007 4.170 0.000 0.000 0.263 163 I C 2.072 177.469 176.117 -1.200 0.000 1.230 163 I CA 1.094 61.417 61.300 -1.629 0.000 1.480 163 I CB -0.516 36.671 38.000 -1.356 0.000 1.095 163 I HN 0.257 nan 8.210 nan 0.000 0.455 164 Q N 1.473 120.583 119.800 -1.150 0.000 2.369 164 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 164 Q C 1.791 177.459 176.000 -0.552 0.000 0.963 164 Q CA 1.815 56.849 55.803 -1.283 0.000 0.894 164 Q CB -0.014 28.133 28.738 -0.986 0.000 0.965 164 Q HN 0.769 nan 8.270 nan 0.000 0.475 165 T N -2.934 111.428 114.554 -0.321 0.000 3.188 165 T HA 0.038 4.388 4.350 0.000 0.000 0.250 165 T C -0.176 174.660 174.700 0.226 0.000 1.077 165 T CA -0.463 61.621 62.100 -0.027 0.000 0.967 165 T CB -0.055 68.819 68.868 0.010 0.000 1.006 165 T HN 0.054 nan 8.240 nan 0.000 0.552 166 W N 2.811 124.089 121.300 -0.036 0.000 2.351 166 W HA 0.505 5.165 4.660 -0.000 0.000 0.311 166 W C 1.512 178.100 176.519 0.115 0.000 1.168 166 W CA -1.915 55.464 57.345 0.057 0.000 1.200 166 W CB 0.893 30.413 29.460 0.100 0.000 1.221 166 W HN 0.260 nan 8.180 nan 0.000 0.519 167 S N 1.065 116.933 115.700 0.280 0.000 2.423 167 S HA -0.314 4.156 4.470 0.000 0.000 0.238 167 S C 1.047 175.722 174.600 0.125 0.000 1.028 167 S CA 1.773 60.075 58.200 0.170 0.000 1.000 167 S CB -0.443 62.825 63.200 0.112 0.000 0.797 167 S HN 0.604 nan 8.310 nan 0.000 0.487 168 H N -0.962 118.157 119.070 0.082 0.000 2.551 168 H HA 0.355 4.911 4.556 0.000 0.000 0.271 168 H C -0.127 175.254 175.328 0.088 0.000 0.984 168 H CA -0.690 55.328 56.048 -0.051 0.000 1.164 168 H CB -0.229 29.316 29.762 -0.362 0.000 1.437 168 H HN 0.543 nan 8.280 nan 0.000 0.550 169 Y N 2.737 123.155 120.300 0.197 0.000 2.569 169 Y HA 0.171 4.722 4.550 0.001 0.000 0.332 169 Y C -0.264 175.671 175.900 0.058 0.000 1.120 169 Y CA -0.444 57.727 58.100 0.118 0.000 1.416 169 Y CB 0.317 38.801 38.460 0.041 0.000 1.210 169 Y HN -0.034 nan 8.280 nan 0.000 0.528 170 R N 5.600 125.710 120.500 -0.649 0.000 2.451 170 R HA 0.557 4.897 4.340 0.000 0.000 0.307 170 R C -0.270 175.567 176.300 -0.771 0.000 0.965 170 R CA -0.695 55.112 56.100 -0.489 0.000 0.865 170 R CB 1.262 31.462 30.300 -0.167 0.000 1.174 170 R HN 0.801 nan 8.270 nan 0.000 0.455 171 A N 0.000 122.483 122.820 -0.561 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 171 A CB 0.000 19.111 19.000 0.186 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486