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 3pdo_1_B DATA FIRST_RESID 0 DATA SEQUENCE MGDTRPRFLW QLKFEcHFFN GTERVRLLER CIYNQEESVR FDSDVGEYRA DATA SEQUENCE VTELGRPDAE YWNSQKDLLE QRRAAVDTYc RHNYGVGESF TVQRRVEPKV DATA SEQUENCE TVYPSKTQPL QHHNLLVcSV SGFYPGSIEV RWFRNGQEEK AGVVSTGLIQ DATA SEQUENCE NGDWTFQTLV MLETVPRSGE VYTcQVEHPS VTSPLTVEWR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.296 176.300 -0.006 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 G N 1.458 110.254 108.800 -0.007 0.000 2.402 1 G HA2 0.328 4.293 3.960 0.009 0.000 0.666 1 G HA3 0.328 4.293 3.960 0.009 0.000 0.666 1 G C -1.076 173.820 174.900 -0.007 0.000 1.402 1 G CA 0.005 45.102 45.100 -0.006 0.000 0.920 1 G HN 0.923 nan 8.290 nan 0.000 0.651 2 D N -0.435 119.962 120.400 -0.006 0.000 3.620 2 D HA -0.086 4.559 4.640 0.009 0.000 0.237 2 D C 1.208 177.499 176.300 -0.015 0.000 1.111 2 D CA 2.304 56.300 54.000 -0.007 0.000 1.070 2 D CB -0.929 39.869 40.800 -0.003 0.000 0.891 2 D HN 1.684 nan 8.370 nan 0.000 0.412 3 T N 0.573 115.118 114.554 -0.016 0.000 3.278 3 T HA 0.185 4.541 4.350 0.009 0.000 0.251 3 T C 1.131 175.811 174.700 -0.034 0.000 1.039 3 T CA -0.445 61.639 62.100 -0.026 0.000 0.935 3 T CB -0.050 68.805 68.868 -0.021 0.000 1.034 3 T HN 0.370 nan 8.240 nan 0.000 0.575 4 R N 2.706 123.190 120.500 -0.027 0.000 2.697 4 R HA 0.151 4.496 4.340 0.009 0.000 0.265 4 R C -2.036 174.212 176.300 -0.087 0.000 1.009 4 R CA -0.946 55.137 56.100 -0.029 0.000 1.099 4 R CB -0.037 30.260 30.300 -0.004 0.000 0.965 4 R HN 0.327 nan 8.270 nan 0.000 0.428 5 P HA 0.136 nan 4.420 nan 0.000 0.271 5 P C -0.814 176.157 177.300 -0.549 0.000 1.218 5 P CA -0.132 62.784 63.100 -0.306 0.000 0.780 5 P CB 0.821 32.347 31.700 -0.289 0.000 0.901 6 R N 1.507 121.633 120.500 -0.624 0.000 2.732 6 R HA 0.673 5.019 4.340 0.009 0.000 0.278 6 R C -0.822 174.973 176.300 -0.842 0.000 0.976 6 R CA -0.472 55.284 56.100 -0.574 0.000 0.963 6 R CB 0.702 30.854 30.300 -0.247 0.000 1.150 6 R HN 0.396 nan 8.270 nan 0.000 0.478 7 F N 2.720 122.669 119.950 -0.002 0.000 2.539 7 F HA 0.447 4.979 4.527 0.008 0.000 0.328 7 F C -0.829 174.973 175.800 0.003 0.000 1.148 7 F CA -0.986 57.005 58.000 -0.015 0.000 0.940 7 F CB 1.552 40.610 39.000 0.096 0.000 1.194 7 F HN 0.117 nan 8.300 nan 0.000 0.438 8 L N 4.576 125.833 121.223 0.056 0.000 2.365 8 L HA 0.562 4.907 4.340 0.009 0.000 0.273 8 L C -1.666 175.349 176.870 0.240 0.000 1.000 8 L CA -0.747 54.155 54.840 0.104 0.000 0.819 8 L CB 1.911 43.971 42.059 0.001 0.000 1.284 8 L HN 0.766 nan 8.230 nan 0.000 0.418 9 W N 6.560 127.916 121.300 0.092 0.000 2.683 9 W HA 0.514 5.177 4.660 0.005 0.000 0.329 9 W C -1.586 174.991 176.519 0.098 0.000 1.037 9 W CA -0.577 56.854 57.345 0.142 0.000 1.232 9 W CB 1.961 31.534 29.460 0.187 0.000 1.390 9 W HN 0.571 nan 8.180 nan 0.000 0.465 10 Q N 4.676 124.253 119.800 -0.372 0.000 2.365 10 Q HA 0.478 4.823 4.340 0.009 0.000 0.269 10 Q C -1.085 174.537 176.000 -0.630 0.000 1.061 10 Q CA -1.039 54.551 55.803 -0.354 0.000 0.816 10 Q CB 3.254 31.871 28.738 -0.201 0.000 1.325 10 Q HN 0.253 nan 8.270 nan 0.000 0.446 11 L N 2.368 123.366 121.223 -0.376 0.000 2.341 11 L HA 0.546 4.892 4.340 0.009 0.000 0.278 11 L C -1.097 175.636 176.870 -0.230 0.000 1.005 11 L CA -0.383 54.245 54.840 -0.353 0.000 0.818 11 L CB 1.702 43.659 42.059 -0.169 0.000 1.259 11 L HN 0.629 nan 8.230 nan 0.000 0.418 12 K N 4.715 124.927 120.400 -0.313 0.000 2.426 12 K HA 0.495 4.821 4.320 0.009 0.000 0.254 12 K C -1.452 174.982 176.600 -0.277 0.000 0.936 12 K CA -0.286 55.906 56.287 -0.158 0.000 0.801 12 K CB 1.991 34.445 32.500 -0.077 0.000 1.139 12 K HN 0.229 nan 8.250 nan 0.000 0.424 13 F N 2.198 122.207 119.950 0.098 0.000 2.332 13 F HA 0.246 4.781 4.527 0.013 0.000 0.368 13 F C 0.241 176.160 175.800 0.199 0.000 1.110 13 F CA -0.713 57.383 58.000 0.160 0.000 1.087 13 F CB 1.258 40.364 39.000 0.177 0.000 1.235 13 F HN 0.299 nan 8.300 nan 0.000 0.470 14 E N 3.000 123.376 120.200 0.293 0.000 2.081 14 E HA 0.312 4.668 4.350 0.009 0.000 0.281 14 E C -1.063 175.666 176.600 0.216 0.000 0.986 14 E CA -0.553 55.968 56.400 0.201 0.000 0.796 14 E CB 1.072 30.917 29.700 0.241 0.000 1.085 14 E HN 0.490 nan 8.360 nan 0.000 0.398 15 c N 4.304 122.945 118.600 0.069 0.000 2.246 15 c HA 0.242 4.818 4.570 0.009 0.000 0.329 15 c C 0.157 174.006 174.090 -0.402 0.000 1.221 15 c CA -0.660 55.590 56.329 -0.130 0.000 1.697 15 c CB -0.812 41.611 42.510 -0.146 0.000 2.312 15 c HN 0.665 nan 8.230 nan 0.000 0.509 16 H N 2.449 121.276 119.070 -0.406 0.000 2.467 16 H HA 0.428 4.990 4.556 0.010 0.000 0.326 16 H C -0.911 174.083 175.328 -0.558 0.000 1.094 16 H CA 0.005 55.848 56.048 -0.343 0.000 1.253 16 H CB 1.196 30.927 29.762 -0.053 0.000 1.439 16 H HN 0.517 nan 8.280 nan 0.000 0.479 17 F N 2.730 122.579 119.950 -0.167 0.000 2.507 17 F HA 0.361 4.892 4.527 0.007 0.000 0.325 17 F C -0.603 174.968 175.800 -0.381 0.000 1.116 17 F CA -0.768 57.154 58.000 -0.130 0.000 0.930 17 F CB 1.282 40.252 39.000 -0.051 0.000 1.146 17 F HN 0.335 nan 8.300 nan 0.000 0.447 18 F N 1.785 121.838 119.950 0.172 0.000 2.547 18 F HA 0.384 4.916 4.527 0.010 0.000 0.316 18 F C 0.023 175.866 175.800 0.071 0.000 1.121 18 F CA -1.457 56.607 58.000 0.107 0.000 0.911 18 F CB 1.505 40.542 39.000 0.061 0.000 1.179 18 F HN 0.453 nan 8.300 nan 0.000 0.443 19 N N 2.764 121.589 118.700 0.208 0.000 2.641 19 N HA -0.193 4.552 4.740 0.009 0.000 0.267 19 N C 0.641 176.198 175.510 0.078 0.000 1.087 19 N CA 1.177 54.302 53.050 0.125 0.000 0.731 19 N CB -0.610 37.947 38.487 0.116 0.000 0.886 19 N HN 1.196 nan 8.380 nan 0.000 0.547 20 G N 0.775 109.614 108.800 0.064 0.000 2.565 20 G HA2 -0.407 3.558 3.960 0.009 0.000 0.295 20 G HA3 -0.407 3.558 3.960 0.009 0.000 0.295 20 G C 0.511 175.298 174.900 -0.187 0.000 1.165 20 G CA 1.527 46.617 45.100 -0.017 0.000 0.977 20 G HN 1.169 nan 8.290 nan 0.000 0.546 21 T N -1.808 112.598 114.554 -0.247 0.000 3.248 21 T HA 0.551 4.907 4.350 0.009 0.000 0.271 21 T C 1.283 175.980 174.700 -0.005 0.000 1.005 21 T CA 1.059 63.056 62.100 -0.171 0.000 0.902 21 T CB 0.776 69.451 68.868 -0.321 0.000 1.102 21 T HN 0.615 nan 8.240 nan 0.000 0.548 22 E N 1.332 121.550 120.200 0.030 0.000 2.085 22 E HA -0.056 4.300 4.350 0.009 0.000 0.194 22 E C 1.136 177.776 176.600 0.066 0.000 0.994 22 E CA 0.753 57.180 56.400 0.045 0.000 0.801 22 E CB 0.182 29.913 29.700 0.052 0.000 0.743 22 E HN 0.477 nan 8.360 nan 0.000 0.453 23 R N 0.317 120.894 120.500 0.128 0.000 2.534 23 R HA 0.389 4.735 4.340 0.009 0.000 0.301 23 R C -1.690 174.732 176.300 0.204 0.000 0.961 23 R CA -0.376 55.797 56.100 0.122 0.000 0.871 23 R CB 1.581 31.918 30.300 0.061 0.000 1.170 23 R HN -0.159 nan 8.270 nan 0.000 0.446 24 V N 4.430 124.407 119.914 0.105 0.000 2.656 24 V HA 0.579 4.705 4.120 0.009 0.000 0.307 24 V C -0.646 175.455 176.094 0.011 0.000 1.051 24 V CA -0.856 61.452 62.300 0.014 0.000 0.893 24 V CB 1.864 33.674 31.823 -0.022 0.000 0.999 24 V HN 0.762 nan 8.190 nan 0.000 0.426 25 R N 3.538 124.038 120.500 -0.001 0.000 2.575 25 R HA 0.692 5.037 4.340 0.009 0.000 0.293 25 R C -1.911 174.419 176.300 0.051 0.000 0.983 25 R CA -0.722 55.393 56.100 0.025 0.000 0.887 25 R CB 1.854 32.173 30.300 0.031 0.000 1.184 25 R HN 0.638 nan 8.270 nan 0.000 0.445 26 L N 5.020 126.301 121.223 0.096 0.000 2.289 26 L HA 0.498 4.843 4.340 0.009 0.000 0.285 26 L C -1.627 175.346 176.870 0.171 0.000 1.049 26 L CA -0.516 54.441 54.840 0.195 0.000 0.804 26 L CB 1.430 43.665 42.059 0.294 0.000 1.195 26 L HN 0.661 nan 8.230 nan 0.000 0.428 27 L N 5.067 126.409 121.223 0.199 0.000 2.372 27 L HA 0.487 4.832 4.340 0.009 0.000 0.273 27 L C -0.632 176.319 176.870 0.135 0.000 0.989 27 L CA -0.104 54.810 54.840 0.123 0.000 0.841 27 L CB 1.416 43.518 42.059 0.072 0.000 1.225 27 L HN 0.786 nan 8.230 nan 0.000 0.414 28 E N 5.319 125.589 120.200 0.116 0.000 2.174 28 E HA 0.484 4.839 4.350 0.009 0.000 0.282 28 E C -1.012 175.555 176.600 -0.055 0.000 0.992 28 E CA -0.592 55.762 56.400 -0.077 0.000 0.803 28 E CB 0.742 30.407 29.700 -0.058 0.000 1.090 28 E HN 0.589 nan 8.360 nan 0.000 0.396 29 R N 3.400 123.807 120.500 -0.155 0.000 2.561 29 R HA 0.470 4.816 4.340 0.009 0.000 0.297 29 R C -1.154 175.038 176.300 -0.179 0.000 0.969 29 R CA -0.762 55.286 56.100 -0.087 0.000 0.879 29 R CB 1.637 31.897 30.300 -0.066 0.000 1.178 29 R HN 0.463 nan 8.270 nan 0.000 0.445 30 C N 3.874 123.108 119.300 -0.110 0.000 2.322 30 C HA 0.617 5.083 4.460 0.009 0.000 0.324 30 C C -0.168 174.608 174.990 -0.356 0.000 1.284 30 C CA -0.699 58.119 59.018 -0.333 0.000 1.606 30 C CB -0.028 27.735 27.740 0.038 0.000 2.251 30 C HN 0.711 nan 8.230 nan 0.000 0.502 31 I N 3.109 123.294 120.570 -0.642 0.000 2.478 31 I HA 0.289 4.464 4.170 0.009 0.000 0.287 31 I C -0.879 175.202 176.117 -0.061 0.000 1.042 31 I CA -0.422 60.732 61.300 -0.243 0.000 1.067 31 I CB 1.134 39.028 38.000 -0.177 0.000 1.233 31 I HN 0.614 nan 8.210 nan 0.000 0.431 32 Y N 6.937 127.336 120.300 0.165 0.000 2.334 32 Y HA 0.408 4.963 4.550 0.008 0.000 0.336 32 Y C 0.281 176.305 175.900 0.207 0.000 0.960 32 Y CA -0.778 57.545 58.100 0.372 0.000 1.164 32 Y CB 0.691 39.431 38.460 0.466 0.000 1.155 32 Y HN 0.644 nan 8.280 nan 0.000 0.478 33 N N 5.421 123.924 118.700 -0.328 0.000 2.727 33 N HA -0.271 4.474 4.740 0.009 0.000 0.251 33 N C 0.231 175.690 175.510 -0.085 0.000 1.040 33 N CA 1.495 54.377 53.050 -0.280 0.000 0.712 33 N CB -0.973 37.278 38.487 -0.393 0.000 0.912 33 N HN 0.965 nan 8.380 nan 0.000 0.545 34 Q N -2.414 117.359 119.800 -0.045 0.000 2.348 34 Q HA -0.305 4.041 4.340 0.009 0.000 0.221 34 Q C -0.269 175.743 176.000 0.021 0.000 0.735 34 Q CA 1.993 57.787 55.803 -0.014 0.000 1.351 34 Q CB -0.604 28.125 28.738 -0.017 0.000 1.640 34 Q HN 0.796 nan 8.270 nan 0.000 0.667 35 E N 1.048 121.285 120.200 0.063 0.000 2.102 35 E HA 0.274 4.630 4.350 0.009 0.000 0.263 35 E C -0.670 176.000 176.600 0.115 0.000 0.894 35 E CA -0.274 56.186 56.400 0.100 0.000 0.746 35 E CB 0.926 30.717 29.700 0.150 0.000 1.129 35 E HN 0.210 nan 8.360 nan 0.000 0.416 36 E N 2.968 123.209 120.200 0.069 0.000 2.376 36 E HA -0.003 4.352 4.350 0.009 0.000 0.266 36 E C 0.178 176.838 176.600 0.100 0.000 1.009 36 E CA 0.361 56.796 56.400 0.058 0.000 0.902 36 E CB 0.751 30.470 29.700 0.031 0.000 0.972 36 E HN 0.676 nan 8.360 nan 0.000 0.439 37 S N 3.136 118.916 115.700 0.134 0.000 2.613 37 S HA 0.168 4.644 4.470 0.009 0.000 0.235 37 S C 0.254 174.941 174.600 0.145 0.000 1.073 37 S CA -0.176 58.118 58.200 0.157 0.000 0.899 37 S CB 1.043 64.380 63.200 0.229 0.000 0.818 37 S HN 0.316 nan 8.310 nan 0.000 0.484 38 V N 1.953 121.976 119.914 0.182 0.000 3.120 38 V HA 0.787 4.913 4.120 0.009 0.000 0.303 38 V C -2.084 174.175 176.094 0.275 0.000 1.238 38 V CA -0.997 61.442 62.300 0.232 0.000 1.008 38 V CB 2.336 34.315 31.823 0.260 0.000 1.064 38 V HN 0.835 nan 8.190 nan 0.000 0.434 39 R N 3.722 124.410 120.500 0.313 0.000 2.710 39 R HA 0.643 4.988 4.340 0.009 0.000 0.270 39 R C -2.212 174.218 176.300 0.216 0.000 1.021 39 R CA -0.717 55.532 56.100 0.249 0.000 0.889 39 R CB 1.780 32.136 30.300 0.093 0.000 1.243 39 R HN 0.647 nan 8.270 nan 0.000 0.464 40 F N 2.011 121.876 119.950 -0.142 0.000 2.449 40 F HA 0.393 4.926 4.527 0.011 0.000 0.342 40 F C -1.073 174.613 175.800 -0.191 0.000 1.127 40 F CA -0.676 57.071 58.000 -0.421 0.000 0.975 40 F CB 1.684 40.154 39.000 -0.883 0.000 1.146 40 F HN 0.637 nan 8.300 nan 0.000 0.444 41 D N 3.415 123.379 120.400 -0.728 0.000 2.303 41 D HA 0.157 4.802 4.640 0.009 0.000 0.236 41 D C 0.857 176.674 176.300 -0.806 0.000 1.068 41 D CA -0.149 53.538 54.000 -0.521 0.000 0.830 41 D CB 1.950 42.565 40.800 -0.308 0.000 1.109 41 D HN 0.582 nan 8.370 nan 0.000 0.496 42 S N 2.628 118.055 115.700 -0.456 0.000 2.440 42 S HA -0.176 4.300 4.470 0.009 0.000 0.238 42 S C 1.043 175.511 174.600 -0.221 0.000 1.010 42 S CA 0.737 58.776 58.200 -0.268 0.000 0.972 42 S CB 0.048 63.280 63.200 0.053 0.000 0.774 42 S HN 0.463 nan 8.310 nan 0.000 0.501 43 D N 0.985 121.257 120.400 -0.212 0.000 2.269 43 D HA 0.082 4.728 4.640 0.009 0.000 0.208 43 D C 1.830 178.029 176.300 -0.169 0.000 0.963 43 D CA 0.532 54.440 54.000 -0.154 0.000 0.864 43 D CB 0.049 40.767 40.800 -0.138 0.000 0.936 43 D HN 0.407 nan 8.370 nan 0.000 0.505 44 V N -0.610 119.152 119.914 -0.253 0.000 2.672 44 V HA 0.205 4.330 4.120 0.009 0.000 0.242 44 V C 1.885 177.845 176.094 -0.225 0.000 1.059 44 V CA 1.113 63.281 62.300 -0.222 0.000 1.081 44 V CB 0.068 31.749 31.823 -0.237 0.000 0.752 44 V HN 0.317 nan 8.190 nan 0.000 0.472 45 G N 1.206 109.767 108.800 -0.399 0.000 2.175 45 G HA2 -0.223 3.742 3.960 0.009 0.000 0.244 45 G HA3 -0.223 3.742 3.960 0.009 0.000 0.244 45 G C 0.096 175.003 174.900 0.011 0.000 0.982 45 G CA 0.442 45.425 45.100 -0.194 0.000 0.641 45 G HN 0.728 nan 8.290 nan 0.000 0.527 46 E N -1.140 118.994 120.200 -0.110 0.000 2.449 46 E HA 0.646 5.002 4.350 0.009 0.000 0.278 46 E C -0.825 175.835 176.600 0.100 0.000 0.992 46 E CA -1.454 55.050 56.400 0.174 0.000 0.807 46 E CB 0.890 30.683 29.700 0.154 0.000 1.350 46 E HN 0.132 nan 8.360 nan 0.000 0.462 47 Y N 0.585 121.095 120.300 0.351 0.000 2.480 47 Y HA 0.247 4.801 4.550 0.007 0.000 0.338 47 Y C 0.531 176.524 175.900 0.155 0.000 1.220 47 Y CA 0.092 58.380 58.100 0.313 0.000 1.430 47 Y CB 0.741 39.443 38.460 0.402 0.000 1.311 47 Y HN 0.160 nan 8.280 nan 0.000 0.575 48 R N 1.610 122.257 120.500 0.244 0.000 2.628 48 R HA 0.597 4.942 4.340 0.009 0.000 0.288 48 R C -0.912 175.479 176.300 0.152 0.000 0.980 48 R CA -1.175 55.013 56.100 0.145 0.000 0.891 48 R CB 1.824 32.158 30.300 0.057 0.000 1.188 48 R HN 0.740 nan 8.270 nan 0.000 0.450 49 A N 2.039 124.923 122.820 0.106 0.000 2.440 49 A HA 0.283 4.609 4.320 0.009 0.000 0.251 49 A C 0.961 178.586 177.584 0.068 0.000 1.089 49 A CA -0.310 51.776 52.037 0.082 0.000 0.779 49 A CB 0.489 19.516 19.000 0.046 0.000 1.022 49 A HN 0.506 nan 8.150 nan 0.000 0.492 50 V N 1.931 121.889 119.914 0.073 0.000 3.085 50 V HA 0.088 4.213 4.120 0.009 0.000 0.245 50 V C 1.270 177.395 176.094 0.052 0.000 1.114 50 V CA 1.820 64.156 62.300 0.059 0.000 1.108 50 V CB -0.290 31.573 31.823 0.066 0.000 0.798 50 V HN 1.080 nan 8.190 nan 0.000 0.471 51 T N -4.315 110.274 114.554 0.057 0.000 2.865 51 T HA 0.374 4.729 4.350 0.009 0.000 0.294 51 T C 0.565 175.286 174.700 0.035 0.000 1.119 51 T CA -0.542 61.587 62.100 0.048 0.000 1.007 51 T CB 2.230 71.136 68.868 0.064 0.000 1.225 51 T HN -0.085 nan 8.240 nan 0.000 0.515 52 E N 0.340 120.554 120.200 0.023 0.000 2.118 52 E HA -0.056 4.300 4.350 0.009 0.000 0.195 52 E C 2.029 178.624 176.600 -0.007 0.000 0.992 52 E CA 0.957 57.360 56.400 0.006 0.000 0.804 52 E CB -0.517 29.184 29.700 0.002 0.000 0.741 52 E HN 0.634 nan 8.360 nan 0.000 0.458 53 L N 0.076 121.300 121.223 0.001 0.000 2.189 53 L HA -0.176 4.169 4.340 0.009 0.000 0.214 53 L C 2.168 179.019 176.870 -0.032 0.000 1.097 53 L CA 1.413 56.238 54.840 -0.024 0.000 0.764 53 L CB -0.340 41.715 42.059 -0.006 0.000 0.900 53 L HN 0.186 nan 8.230 nan 0.000 0.436 54 G N -1.664 107.140 108.800 0.006 0.000 2.939 54 G HA2 -0.099 3.866 3.960 0.009 0.000 0.210 54 G HA3 -0.099 3.866 3.960 0.009 0.000 0.210 54 G C 1.566 176.433 174.900 -0.054 0.000 1.160 54 G CA -0.120 44.980 45.100 0.000 0.000 0.770 54 G HN 0.198 nan 8.290 nan 0.000 0.543 55 R N 1.010 121.484 120.500 -0.043 0.000 2.096 55 R HA -0.094 4.252 4.340 0.009 0.000 0.240 55 R C -0.286 175.958 176.300 -0.093 0.000 1.139 55 R CA 1.819 57.892 56.100 -0.045 0.000 0.952 55 R CB -0.627 29.655 30.300 -0.030 0.000 0.854 55 R HN 0.271 nan 8.270 nan 0.000 0.436 56 P HA -0.098 nan 4.420 nan 0.000 0.218 56 P C 0.172 177.320 177.300 -0.253 0.000 1.149 56 P CA 1.243 64.246 63.100 -0.161 0.000 0.817 56 P CB -0.030 31.563 31.700 -0.179 0.000 0.785 57 D N -0.201 119.962 120.400 -0.394 0.000 2.097 57 D HA -0.092 4.553 4.640 0.009 0.000 0.197 57 D C 2.065 177.903 176.300 -0.770 0.000 0.984 57 D CA 1.452 54.937 54.000 -0.859 0.000 0.826 57 D CB -0.781 39.403 40.800 -1.027 0.000 0.973 57 D HN 0.042 nan 8.370 nan 0.000 0.460 58 A N 1.785 124.414 122.820 -0.320 0.000 1.859 58 A HA -0.274 4.051 4.320 0.009 0.000 0.217 58 A C 2.106 179.688 177.584 -0.005 0.000 1.198 58 A CA 1.909 53.932 52.037 -0.022 0.000 0.629 58 A CB -0.751 18.296 19.000 0.078 0.000 0.830 58 A HN 0.232 nan 8.150 nan 0.000 0.446 59 E N -1.816 118.365 120.200 -0.033 0.000 2.038 59 E HA -0.240 4.115 4.350 0.009 0.000 0.195 59 E C 2.018 178.634 176.600 0.026 0.000 1.000 59 E CA 1.640 58.047 56.400 0.012 0.000 0.803 59 E CB -0.415 29.286 29.700 0.001 0.000 0.750 59 E HN 0.763 nan 8.360 nan 0.000 0.448 60 Y N 0.612 120.797 120.300 -0.191 0.000 2.145 60 Y HA -0.235 4.320 4.550 0.008 0.000 0.286 60 Y C 1.874 177.747 175.900 -0.045 0.000 1.145 60 Y CA 1.447 59.445 58.100 -0.170 0.000 1.148 60 Y CB -0.338 37.948 38.460 -0.289 0.000 0.981 60 Y HN 0.125 nan 8.280 nan 0.000 0.507 61 W N 0.440 121.595 121.300 -0.241 0.000 2.436 61 W HA -0.098 4.570 4.660 0.013 0.000 0.284 61 W C 1.951 178.383 176.519 -0.145 0.000 1.225 61 W CA 0.884 58.004 57.345 -0.376 0.000 1.271 61 W CB -1.313 27.761 29.460 -0.645 0.000 1.114 61 W HN 0.176 nan 8.180 nan 0.000 0.559 62 N N 0.316 119.134 118.700 0.196 0.000 2.309 62 N HA -0.136 4.609 4.740 0.009 0.000 0.182 62 N C 1.828 177.401 175.510 0.105 0.000 1.018 62 N CA 1.713 54.892 53.050 0.216 0.000 0.876 62 N CB -0.702 37.911 38.487 0.209 0.000 0.972 62 N HN 0.102 nan 8.380 nan 0.000 0.434 63 S N -0.012 115.712 115.700 0.039 0.000 2.555 63 S HA -0.035 4.440 4.470 0.009 0.000 0.230 63 S C 0.564 175.153 174.600 -0.019 0.000 0.978 63 S CA 0.290 58.497 58.200 0.012 0.000 0.934 63 S CB -0.116 63.096 63.200 0.019 0.000 0.766 63 S HN 0.249 nan 8.310 nan 0.000 0.533 64 Q N 0.807 120.583 119.800 -0.039 0.000 2.563 64 Q HA 0.380 4.726 4.340 0.009 0.000 0.232 64 Q C 1.046 177.039 176.000 -0.010 0.000 1.106 64 Q CA -0.031 55.740 55.803 -0.054 0.000 0.913 64 Q CB 1.118 29.780 28.738 -0.127 0.000 1.175 64 Q HN 0.523 nan 8.270 nan 0.000 0.540 65 K N 2.425 122.829 120.400 0.006 0.000 2.218 65 K HA -0.218 4.107 4.320 0.009 0.000 0.205 65 K C 1.286 177.891 176.600 0.008 0.000 1.046 65 K CA 2.188 58.487 56.287 0.019 0.000 0.933 65 K CB -0.531 31.980 32.500 0.020 0.000 0.728 65 K HN 0.728 nan 8.250 nan 0.000 0.454 66 D N -0.097 120.297 120.400 -0.009 0.000 2.249 66 D HA -0.058 4.588 4.640 0.009 0.000 0.205 66 D C 1.936 178.214 176.300 -0.038 0.000 0.962 66 D CA 0.719 54.707 54.000 -0.019 0.000 0.860 66 D CB -0.168 40.620 40.800 -0.021 0.000 0.955 66 D HN 0.479 nan 8.370 nan 0.000 0.505 67 L N 0.328 121.522 121.223 -0.048 0.000 2.005 67 L HA -0.095 4.250 4.340 0.009 0.000 0.207 67 L C 2.941 179.769 176.870 -0.070 0.000 1.072 67 L CA 0.722 55.516 54.840 -0.078 0.000 0.744 67 L CB -0.612 41.383 42.059 -0.106 0.000 0.895 67 L HN -0.014 nan 8.230 nan 0.000 0.433 68 L N 0.111 121.332 121.223 -0.004 0.000 2.021 68 L HA -0.308 4.038 4.340 0.009 0.000 0.215 68 L C 2.723 179.579 176.870 -0.024 0.000 1.074 68 L CA 1.994 56.841 54.840 0.013 0.000 0.760 68 L CB -0.545 41.577 42.059 0.106 0.000 0.889 68 L HN 0.440 nan 8.230 nan 0.000 0.433 69 E N -0.305 119.890 120.200 -0.008 0.000 2.153 69 E HA -0.266 4.090 4.350 0.009 0.000 0.194 69 E C 2.090 178.670 176.600 -0.032 0.000 0.988 69 E CA 1.140 57.538 56.400 -0.004 0.000 0.811 69 E CB 0.034 29.735 29.700 0.002 0.000 0.746 69 E HN 0.557 nan 8.360 nan 0.000 0.466 70 Q N -0.276 119.483 119.800 -0.069 0.000 2.046 70 Q HA -0.092 4.253 4.340 0.009 0.000 0.200 70 Q C 2.365 178.285 176.000 -0.133 0.000 0.975 70 Q CA 1.047 56.795 55.803 -0.091 0.000 0.836 70 Q CB 0.033 28.706 28.738 -0.109 0.000 0.896 70 Q HN 0.125 nan 8.270 nan 0.000 0.428 71 R N 0.612 120.967 120.500 -0.243 0.000 2.092 71 R HA -0.049 4.297 4.340 0.009 0.000 0.231 71 R C 2.014 178.190 176.300 -0.207 0.000 1.119 71 R CA 1.214 57.045 56.100 -0.450 0.000 0.970 71 R CB -0.341 29.279 30.300 -1.133 0.000 0.864 71 R HN 0.251 nan 8.270 nan 0.000 0.440 72 R N 0.056 120.532 120.500 -0.039 0.000 2.237 72 R HA 0.038 4.384 4.340 0.009 0.000 0.219 72 R C 1.850 178.208 176.300 0.096 0.000 1.080 72 R CA 1.047 57.239 56.100 0.153 0.000 0.995 72 R CB -0.037 30.352 30.300 0.148 0.000 0.875 72 R HN 0.138 nan 8.270 nan 0.000 0.462 73 A N 0.497 123.342 122.820 0.042 0.000 2.147 73 A HA 0.236 4.561 4.320 0.009 0.000 0.211 73 A C 2.153 179.779 177.584 0.069 0.000 1.160 73 A CA 0.624 52.690 52.037 0.049 0.000 0.781 73 A CB -0.020 18.995 19.000 0.025 0.000 0.842 73 A HN 0.282 nan 8.150 nan 0.000 0.475 74 A N 0.566 123.425 122.820 0.064 0.000 1.986 74 A HA -0.119 4.206 4.320 0.009 0.000 0.220 74 A C 2.234 179.939 177.584 0.202 0.000 1.171 74 A CA 2.160 54.270 52.037 0.120 0.000 0.640 74 A CB -1.322 17.718 19.000 0.068 0.000 0.811 74 A HN 1.148 nan 8.150 nan 0.000 0.451 75 V N -1.854 118.162 119.914 0.170 0.000 2.453 75 V HA -0.270 3.855 4.120 0.009 0.000 0.252 75 V C 1.625 177.804 176.094 0.141 0.000 1.068 75 V CA 2.423 64.810 62.300 0.145 0.000 1.070 75 V CB -0.784 31.101 31.823 0.102 0.000 0.664 75 V HN 0.510 nan 8.190 nan 0.000 0.461 76 D N 1.095 121.572 120.400 0.128 0.000 2.290 76 D HA -0.047 4.599 4.640 0.009 0.000 0.224 76 D C 2.489 178.877 176.300 0.145 0.000 0.967 76 D CA 2.052 56.126 54.000 0.122 0.000 0.893 76 D CB -0.448 40.406 40.800 0.089 0.000 1.037 76 D HN 0.695 nan 8.370 nan 0.000 0.477 77 T N -1.869 112.762 114.554 0.128 0.000 3.035 77 T HA -0.123 4.232 4.350 0.009 0.000 0.268 77 T C 1.694 176.491 174.700 0.163 0.000 1.109 77 T CA 0.689 62.852 62.100 0.105 0.000 1.119 77 T CB -0.079 68.818 68.868 0.048 0.000 0.900 77 T HN 0.123 nan 8.240 nan 0.000 0.503 78 Y N -0.221 120.117 120.300 0.064 0.000 2.740 78 Y HA 0.297 4.849 4.550 0.003 0.000 0.257 78 Y C 2.445 178.456 175.900 0.184 0.000 1.064 78 Y CA -0.568 57.577 58.100 0.075 0.000 1.351 78 Y CB -0.224 38.237 38.460 0.002 0.000 1.439 78 Y HN 0.195 nan 8.280 nan 0.000 0.488 79 c N 1.917 120.567 118.600 0.083 0.000 2.442 79 c HA -0.111 4.465 4.570 0.009 0.000 0.279 79 c C 2.644 176.939 174.090 0.341 0.000 1.237 79 c CA 1.634 58.021 56.329 0.097 0.000 1.722 79 c CB -1.205 41.342 42.510 0.062 0.000 2.056 79 c HN 0.520 nan 8.230 nan 0.000 0.469 80 R N -0.454 120.223 120.500 0.295 0.000 2.115 80 R HA -0.131 4.214 4.340 0.009 0.000 0.230 80 R C 2.078 178.487 176.300 0.181 0.000 1.111 80 R CA 1.577 57.832 56.100 0.258 0.000 0.976 80 R CB -0.589 29.809 30.300 0.163 0.000 0.870 80 R HN 0.725 nan 8.270 nan 0.000 0.445 81 H N 1.238 120.362 119.070 0.091 0.000 2.293 81 H HA -0.064 4.496 4.556 0.007 0.000 0.300 81 H C 1.707 177.049 175.328 0.024 0.000 1.082 81 H CA 1.971 58.052 56.048 0.054 0.000 1.308 81 H CB 0.020 29.815 29.762 0.054 0.000 1.375 81 H HN 0.061 nan 8.280 nan 0.000 0.495 82 N N -0.467 118.282 118.700 0.082 0.000 2.309 82 N HA -0.169 4.576 4.740 0.009 0.000 0.182 82 N C 1.597 177.037 175.510 -0.116 0.000 1.018 82 N CA 1.050 54.081 53.050 -0.031 0.000 0.876 82 N CB -0.591 37.846 38.487 -0.084 0.000 0.972 82 N HN 0.470 nan 8.380 nan 0.000 0.434 83 Y N 1.259 121.425 120.300 -0.223 0.000 2.181 83 Y HA -0.095 4.460 4.550 0.009 0.000 0.288 83 Y C 2.307 177.995 175.900 -0.354 0.000 1.146 83 Y CA 1.817 59.643 58.100 -0.456 0.000 1.164 83 Y CB -0.579 37.426 38.460 -0.759 0.000 0.982 83 Y HN 0.038 nan 8.280 nan 0.000 0.515 84 G N -0.955 107.806 108.800 -0.066 0.000 2.422 84 G HA2 -0.191 3.774 3.960 0.009 0.000 0.218 84 G HA3 -0.191 3.774 3.960 0.009 0.000 0.218 84 G C 1.641 176.408 174.900 -0.222 0.000 1.140 84 G CA 1.181 46.209 45.100 -0.119 0.000 0.775 84 G HN 0.357 nan 8.290 nan 0.000 0.545 85 V N 1.088 120.840 119.914 -0.270 0.000 2.307 85 V HA 0.013 4.138 4.120 0.009 0.000 0.245 85 V C 2.866 178.817 176.094 -0.237 0.000 1.045 85 V CA 1.999 64.180 62.300 -0.198 0.000 1.024 85 V CB -0.679 31.059 31.823 -0.142 0.000 0.651 85 V HN 0.428 nan 8.190 nan 0.000 0.449 86 G N -1.316 107.206 108.800 -0.462 0.000 3.042 86 G HA2 -0.047 3.919 3.960 0.009 0.000 0.212 86 G HA3 -0.047 3.919 3.960 0.009 0.000 0.212 86 G C 1.324 175.570 174.900 -1.090 0.000 1.166 86 G CA 0.399 44.887 45.100 -1.020 0.000 0.767 86 G HN 0.527 nan 8.290 nan 0.000 0.546 87 E N 1.489 121.262 120.200 -0.711 0.000 2.085 87 E HA -0.207 4.148 4.350 0.009 0.000 0.194 87 E C 2.661 178.981 176.600 -0.466 0.000 0.994 87 E CA 1.587 57.594 56.400 -0.655 0.000 0.801 87 E CB -0.070 29.332 29.700 -0.495 0.000 0.743 87 E HN 0.483 nan 8.360 nan 0.000 0.453 88 S N 0.150 115.642 115.700 -0.347 0.000 2.399 88 S HA -0.169 4.306 4.470 0.009 0.000 0.231 88 S C 1.611 176.143 174.600 -0.113 0.000 1.022 88 S CA 1.176 59.282 58.200 -0.157 0.000 0.983 88 S CB -0.605 62.570 63.200 -0.041 0.000 0.803 88 S HN 0.482 nan 8.310 nan 0.000 0.480 89 F N 1.460 121.296 119.950 -0.190 0.000 2.678 89 F HA 0.488 5.019 4.527 0.007 0.000 0.305 89 F C 1.396 177.005 175.800 -0.318 0.000 1.090 89 F CA 0.059 57.907 58.000 -0.253 0.000 1.272 89 F CB -0.382 38.441 39.000 -0.295 0.000 1.060 89 F HN 0.341 nan 8.300 nan 0.000 0.576 90 T N -3.357 110.969 114.554 -0.380 0.000 3.429 90 T HA 0.133 4.488 4.350 0.009 0.000 0.212 90 T C 1.535 176.264 174.700 0.050 0.000 0.980 90 T CA 0.852 62.865 62.100 -0.145 0.000 1.201 90 T CB -0.781 67.971 68.868 -0.193 0.000 1.289 90 T HN -0.073 nan 8.240 nan 0.000 0.346 91 V N 2.505 122.343 119.914 -0.128 0.000 2.282 91 V HA -0.143 3.983 4.120 0.009 0.000 0.249 91 V C 2.505 178.615 176.094 0.027 0.000 1.057 91 V CA 1.955 64.215 62.300 -0.067 0.000 1.032 91 V CB -0.804 30.862 31.823 -0.262 0.000 0.645 91 V HN 0.539 nan 8.190 nan 0.000 0.447 92 Q N -0.464 119.316 119.800 -0.032 0.000 2.320 92 Q HA 0.127 4.472 4.340 0.009 0.000 0.201 92 Q C 1.074 177.118 176.000 0.073 0.000 0.910 92 Q CA -0.053 55.759 55.803 0.015 0.000 0.946 92 Q CB -0.166 28.553 28.738 -0.032 0.000 1.062 92 Q HN 0.602 nan 8.270 nan 0.000 0.503 93 R N 1.318 121.894 120.500 0.127 0.000 2.442 93 R HA 0.150 4.495 4.340 0.009 0.000 0.291 93 R C -0.609 175.874 176.300 0.304 0.000 1.069 93 R CA 0.205 56.386 56.100 0.136 0.000 1.022 93 R CB 0.482 30.760 30.300 -0.037 0.000 0.976 93 R HN -0.059 nan 8.270 nan 0.000 0.443 94 R N 3.605 124.241 120.500 0.227 0.000 2.502 94 R HA 0.389 4.734 4.340 0.009 0.000 0.300 94 R C -1.440 175.019 176.300 0.266 0.000 0.984 94 R CA -0.798 55.475 56.100 0.290 0.000 0.882 94 R CB 2.384 32.799 30.300 0.191 0.000 1.180 94 R HN 0.333 nan 8.270 nan 0.000 0.444 95 V N 2.283 122.410 119.914 0.356 0.000 2.577 95 V HA 0.222 4.348 4.120 0.009 0.000 0.303 95 V C -0.033 176.185 176.094 0.205 0.000 1.042 95 V CA -0.914 61.531 62.300 0.241 0.000 0.872 95 V CB 1.913 33.868 31.823 0.220 0.000 0.998 95 V HN 0.708 nan 8.190 nan 0.000 0.423 96 E N 6.487 126.762 120.200 0.126 0.000 2.373 96 E HA 0.268 4.624 4.350 0.009 0.000 0.267 96 E C -2.307 174.301 176.600 0.013 0.000 1.032 96 E CA -1.461 54.971 56.400 0.053 0.000 0.889 96 E CB 1.223 30.959 29.700 0.060 0.000 0.984 96 E HN 0.426 nan 8.360 nan 0.000 0.425 97 P HA 0.121 nan 4.420 nan 0.000 0.277 97 P C -1.265 176.049 177.300 0.023 0.000 1.240 97 P CA -0.122 62.981 63.100 0.006 0.000 0.798 97 P CB 0.693 32.279 31.700 -0.191 0.000 0.979 98 K N 0.915 121.359 120.400 0.073 0.000 2.201 98 K HA 0.472 4.798 4.320 0.009 0.000 0.278 98 K C -0.684 175.943 176.600 0.045 0.000 1.027 98 K CA -0.787 55.532 56.287 0.053 0.000 0.909 98 K CB 1.121 33.659 32.500 0.065 0.000 1.062 98 K HN 0.198 nan 8.250 nan 0.000 0.465 99 V N 2.234 122.161 119.914 0.022 0.000 2.540 99 V HA 0.430 4.555 4.120 0.009 0.000 0.302 99 V C -0.059 176.054 176.094 0.032 0.000 1.035 99 V CA -0.736 61.565 62.300 0.002 0.000 0.873 99 V CB 1.631 33.425 31.823 -0.050 0.000 0.992 99 V HN 0.998 nan 8.190 nan 0.000 0.428 100 T N 1.716 116.300 114.554 0.049 0.000 2.900 100 T HA 0.800 5.156 4.350 0.009 0.000 0.303 100 T C -1.236 173.506 174.700 0.070 0.000 1.142 100 T CA -0.632 61.526 62.100 0.097 0.000 1.007 100 T CB 1.978 70.943 68.868 0.162 0.000 1.156 100 T HN 0.336 nan 8.240 nan 0.000 0.490 101 V N 3.508 123.479 119.914 0.095 0.000 2.604 101 V HA 0.793 4.919 4.120 0.009 0.000 0.305 101 V C -1.138 174.936 176.094 -0.035 0.000 1.043 101 V CA -0.872 61.415 62.300 -0.022 0.000 0.888 101 V CB 1.103 32.964 31.823 0.064 0.000 0.995 101 V HN 1.056 nan 8.190 nan 0.000 0.429 102 Y N 3.896 124.046 120.300 -0.251 0.000 2.552 102 Y HA 0.825 5.380 4.550 0.009 0.000 0.337 102 Y C -3.126 172.463 175.900 -0.519 0.000 1.094 102 Y CA -2.840 55.071 58.100 -0.316 0.000 1.028 102 Y CB 1.982 40.367 38.460 -0.125 0.000 1.321 102 Y HN 0.423 nan 8.280 nan 0.000 0.456 103 P HA 0.340 nan 4.420 nan 0.000 0.278 103 P C -0.682 176.295 177.300 -0.538 0.000 1.238 103 P CA -0.012 62.675 63.100 -0.688 0.000 0.794 103 P CB 2.176 33.410 31.700 -0.777 0.000 0.955 104 S N 0.585 116.015 115.700 -0.449 0.000 2.776 104 S HA 0.638 5.114 4.470 0.009 0.000 0.292 104 S C -1.571 172.985 174.600 -0.074 0.000 1.187 104 S CA -0.761 57.331 58.200 -0.181 0.000 0.834 104 S CB 1.211 64.401 63.200 -0.017 0.000 1.199 104 S HN 0.504 nan 8.310 nan 0.000 0.514 105 K N -0.052 120.363 120.400 0.025 0.000 2.422 105 K HA 0.482 4.807 4.320 0.009 0.000 0.251 105 K C 0.425 177.028 176.600 0.006 0.000 0.933 105 K CA -0.648 55.658 56.287 0.032 0.000 0.798 105 K CB 1.224 33.774 32.500 0.084 0.000 1.238 105 K HN 0.597 nan 8.250 nan 0.000 0.428 106 T N -1.121 113.427 114.554 -0.010 0.000 3.023 106 T HA -0.066 4.289 4.350 0.009 0.000 0.266 106 T C 0.302 175.004 174.700 0.003 0.000 1.093 106 T CA 0.716 62.810 62.100 -0.011 0.000 1.129 106 T CB -0.104 68.751 68.868 -0.021 0.000 0.899 106 T HN 0.637 nan 8.240 nan 0.000 0.491 107 Q N 1.047 120.853 119.800 0.010 0.000 2.397 107 Q HA 0.472 4.817 4.340 0.009 0.000 0.275 107 Q C -3.064 172.949 176.000 0.022 0.000 1.090 107 Q CA -2.698 53.113 55.803 0.013 0.000 0.809 107 Q CB 2.547 31.291 28.738 0.010 0.000 1.362 107 Q HN 0.075 nan 8.270 nan 0.000 0.431 108 P HA 0.035 nan 4.420 nan 0.000 0.265 108 P C 0.105 177.419 177.300 0.023 0.000 1.193 108 P CA 0.528 63.642 63.100 0.023 0.000 0.765 108 P CB 0.579 32.289 31.700 0.018 0.000 0.823 109 L N -1.766 119.473 121.223 0.027 0.000 2.213 109 L HA -0.287 4.058 4.340 0.009 0.000 0.474 109 L C 0.841 177.731 176.870 0.032 0.000 0.889 109 L CA 1.173 56.028 54.840 0.024 0.000 3.341 109 L CB -1.823 40.246 42.059 0.016 0.000 0.678 109 L HN 0.445 nan 8.230 nan 0.000 0.808 110 Q N 1.524 121.345 119.800 0.034 0.000 2.524 110 Q HA 0.288 4.634 4.340 0.009 0.000 0.246 110 Q C 0.136 176.183 176.000 0.077 0.000 1.063 110 Q CA 0.219 56.050 55.803 0.048 0.000 0.945 110 Q CB 0.273 29.032 28.738 0.035 0.000 1.292 110 Q HN 0.308 nan 8.270 nan 0.000 0.518 111 H N 0.109 119.160 119.070 -0.032 0.000 2.581 111 H HA 0.154 4.716 4.556 0.009 0.000 0.369 111 H C -0.450 174.881 175.328 0.005 0.000 1.351 111 H CA -0.494 55.511 56.048 -0.072 0.000 1.434 111 H CB 0.508 30.224 29.762 -0.077 0.000 1.558 111 H HN 0.619 nan 8.280 nan 0.000 0.608 112 H N 2.018 120.567 119.070 -0.869 0.000 3.217 112 H HA -0.047 4.515 4.556 0.009 0.000 0.272 112 H C 0.497 175.623 175.328 -0.337 0.000 0.929 112 H CA 0.588 56.301 56.048 -0.558 0.000 1.425 112 H CB -0.301 29.080 29.762 -0.634 0.000 1.505 112 H HN 0.516 nan 8.280 nan 0.000 0.542 113 N N 3.449 122.092 118.700 -0.095 0.000 2.299 113 N HA 0.122 4.868 4.740 0.009 0.000 0.246 113 N C -0.547 174.861 175.510 -0.170 0.000 1.254 113 N CA -0.126 52.860 53.050 -0.107 0.000 0.879 113 N CB 0.802 39.253 38.487 -0.059 0.000 1.214 113 N HN 0.297 nan 8.380 nan 0.000 0.510 114 L N 0.229 121.309 121.223 -0.239 0.000 2.434 114 L HA 0.544 4.889 4.340 0.009 0.000 0.260 114 L C -0.914 175.658 176.870 -0.497 0.000 0.983 114 L CA -0.832 53.811 54.840 -0.330 0.000 0.820 114 L CB 2.839 44.747 42.059 -0.252 0.000 1.361 114 L HN -0.102 nan 8.230 nan 0.000 0.410 115 L N 2.413 123.248 121.223 -0.646 0.000 2.329 115 L HA 0.655 5.000 4.340 0.009 0.000 0.279 115 L C -0.879 175.667 176.870 -0.539 0.000 1.014 115 L CA -0.872 53.499 54.840 -0.781 0.000 0.814 115 L CB 2.304 43.694 42.059 -1.114 0.000 1.257 115 L HN 0.252 nan 8.230 nan 0.000 0.424 116 V N 2.020 121.627 119.914 -0.512 0.000 2.495 116 V HA 0.264 4.389 4.120 0.009 0.000 0.298 116 V C -0.427 175.531 176.094 -0.228 0.000 1.031 116 V CA -0.656 61.402 62.300 -0.403 0.000 0.871 116 V CB 1.932 33.230 31.823 -0.874 0.000 0.988 116 V HN 0.865 nan 8.190 nan 0.000 0.432 117 c N 5.243 123.887 118.600 0.073 0.000 2.251 117 c HA 0.666 5.242 4.570 0.009 0.000 0.323 117 c C 0.711 174.740 174.090 -0.102 0.000 1.241 117 c CA -0.428 55.834 56.329 -0.112 0.000 1.601 117 c CB -0.074 42.170 42.510 -0.443 0.000 2.251 117 c HN 0.976 nan 8.230 nan 0.000 0.488 118 S N 5.348 121.014 115.700 -0.057 0.000 2.475 118 S HA 0.687 5.162 4.470 0.009 0.000 0.281 118 S C -0.697 173.936 174.600 0.055 0.000 1.198 118 S CA -0.407 57.828 58.200 0.058 0.000 1.063 118 S CB 0.794 64.118 63.200 0.207 0.000 0.972 118 S HN 0.751 nan 8.310 nan 0.000 0.486 119 V N 5.174 125.142 119.914 0.090 0.000 2.378 119 V HA 0.738 4.863 4.120 0.009 0.000 0.288 119 V C 0.010 176.305 176.094 0.334 0.000 1.016 119 V CA -0.437 61.929 62.300 0.111 0.000 0.840 119 V CB 0.960 32.752 31.823 -0.052 0.000 0.994 119 V HN 1.062 nan 8.190 nan 0.000 0.431 120 S N 2.390 118.279 115.700 0.314 0.000 2.607 120 S HA 0.809 5.284 4.470 0.009 0.000 0.273 120 S C 0.529 175.265 174.600 0.228 0.000 1.148 120 S CA 0.066 58.428 58.200 0.271 0.000 0.833 120 S CB 1.860 65.146 63.200 0.144 0.000 1.130 120 S HN 2.195 nan 8.310 nan 0.000 0.470 121 G N 0.368 109.223 108.800 0.091 0.000 2.148 121 G HA2 -0.201 3.765 3.960 0.009 0.000 0.254 121 G HA3 -0.201 3.765 3.960 0.009 0.000 0.254 121 G C -0.181 174.795 174.900 0.127 0.000 0.981 121 G CA 0.611 45.757 45.100 0.076 0.000 0.670 121 G HN 1.695 nan 8.290 nan 0.000 0.528 122 F N -1.184 118.824 119.950 0.096 0.000 2.403 122 F HA 0.871 5.404 4.527 0.010 0.000 0.326 122 F C -0.231 175.775 175.800 0.343 0.000 1.081 122 F CA -2.411 55.618 58.000 0.049 0.000 1.041 122 F CB 1.198 40.039 39.000 -0.266 0.000 1.234 122 F HN 0.157 nan 8.300 nan 0.000 0.503 123 Y N 2.602 123.168 120.300 0.443 0.000 2.480 123 Y HA 0.437 4.994 4.550 0.011 0.000 0.329 123 Y C -2.872 173.369 175.900 0.569 0.000 1.127 123 Y CA -2.113 56.299 58.100 0.521 0.000 1.037 123 Y CB 2.416 41.095 38.460 0.366 0.000 1.320 123 Y HN 0.536 nan 8.280 nan 0.000 0.446 124 P HA 0.207 nan 4.420 nan 0.000 0.302 124 P C 0.324 177.562 177.300 -0.103 0.000 1.307 124 P CA 0.247 63.074 63.100 -0.455 0.000 0.754 124 P CB 1.058 32.558 31.700 -0.334 0.000 1.298 125 G N -0.845 107.644 108.800 -0.517 0.000 2.534 125 G HA2 -0.127 3.838 3.960 0.009 0.000 0.217 125 G HA3 -0.127 3.838 3.960 0.009 0.000 0.217 125 G C 0.865 175.648 174.900 -0.194 0.000 1.128 125 G CA 0.346 44.992 45.100 -0.756 0.000 0.784 125 G HN 0.602 nan 8.290 nan 0.000 0.542 126 S N 0.059 115.666 115.700 -0.156 0.000 2.506 126 S HA 0.349 4.825 4.470 0.009 0.000 0.291 126 S C -0.447 174.101 174.600 -0.087 0.000 1.230 126 S CA -0.300 57.820 58.200 -0.135 0.000 1.107 126 S CB -0.037 63.064 63.200 -0.166 0.000 0.942 126 S HN 0.182 nan 8.310 nan 0.000 0.502 127 I N 3.834 124.345 120.570 -0.099 0.000 2.802 127 I HA 0.501 4.676 4.170 0.009 0.000 0.298 127 I C -0.891 175.149 176.117 -0.128 0.000 1.176 127 I CA -0.305 60.906 61.300 -0.149 0.000 1.025 127 I CB 2.267 40.053 38.000 -0.358 0.000 1.243 127 I HN 0.700 nan 8.210 nan 0.000 0.424 128 E N 5.697 125.823 120.200 -0.123 0.000 2.234 128 E HA 0.649 5.004 4.350 0.009 0.000 0.266 128 E C -1.953 174.577 176.600 -0.117 0.000 0.877 128 E CA -0.646 55.694 56.400 -0.099 0.000 0.758 128 E CB 2.080 31.740 29.700 -0.067 0.000 1.170 128 E HN 0.400 nan 8.360 nan 0.000 0.415 129 V N 4.692 124.534 119.914 -0.121 0.000 2.540 129 V HA 0.553 4.679 4.120 0.009 0.000 0.302 129 V C -0.362 175.640 176.094 -0.153 0.000 1.035 129 V CA -0.718 61.483 62.300 -0.165 0.000 0.873 129 V CB 1.665 33.370 31.823 -0.197 0.000 0.992 129 V HN 0.652 nan 8.190 nan 0.000 0.428 130 R N 2.687 123.086 120.500 -0.167 0.000 2.686 130 R HA 0.528 4.874 4.340 0.009 0.000 0.286 130 R C -1.722 174.421 176.300 -0.262 0.000 0.969 130 R CA -0.492 55.493 56.100 -0.192 0.000 0.898 130 R CB 2.390 32.591 30.300 -0.165 0.000 1.183 130 R HN 0.646 nan 8.270 nan 0.000 0.456 131 W N 2.266 123.398 121.300 -0.280 0.000 2.520 131 W HA 0.477 5.143 4.660 0.009 0.000 0.323 131 W C -0.785 175.471 176.519 -0.438 0.000 1.062 131 W CA -0.366 56.881 57.345 -0.164 0.000 1.215 131 W CB 1.150 30.559 29.460 -0.084 0.000 1.340 131 W HN 0.354 nan 8.180 nan 0.000 0.516 132 F N 2.297 122.481 119.950 0.389 0.000 2.551 132 F HA 0.507 5.039 4.527 0.009 0.000 0.316 132 F C 0.022 175.925 175.800 0.171 0.000 1.089 132 F CA -1.354 56.769 58.000 0.206 0.000 0.915 132 F CB 1.844 40.913 39.000 0.114 0.000 1.186 132 F HN 0.087 nan 8.300 nan 0.000 0.456 133 R N 2.352 122.935 120.500 0.138 0.000 2.360 133 R HA 0.336 4.681 4.340 0.009 0.000 0.318 133 R C -0.530 175.711 176.300 -0.099 0.000 0.950 133 R CA -0.444 55.529 56.100 -0.212 0.000 0.837 133 R CB 0.472 30.592 30.300 -0.300 0.000 1.165 133 R HN 0.799 nan 8.270 nan 0.000 0.458 134 N N 3.137 121.762 118.700 -0.124 0.000 2.714 134 N HA -0.217 4.529 4.740 0.009 0.000 0.252 134 N C 0.651 176.170 175.510 0.015 0.000 1.014 134 N CA 1.577 54.600 53.050 -0.046 0.000 0.735 134 N CB -1.118 37.335 38.487 -0.057 0.000 0.924 134 N HN 1.095 nan 8.380 nan 0.000 0.540 135 G N -1.513 107.323 108.800 0.061 0.000 2.220 135 G HA2 -0.389 3.577 3.960 0.009 0.000 0.269 135 G HA3 -0.389 3.577 3.960 0.009 0.000 0.269 135 G C -0.004 175.019 174.900 0.205 0.000 0.977 135 G CA 0.965 46.100 45.100 0.058 0.000 0.634 135 G HN 0.690 nan 8.290 nan 0.000 0.539 136 Q N 0.809 120.735 119.800 0.211 0.000 2.257 136 Q HA 0.593 4.938 4.340 0.009 0.000 0.255 136 Q C 0.155 176.287 176.000 0.219 0.000 0.920 136 Q CA -0.500 55.425 55.803 0.203 0.000 0.927 136 Q CB 0.816 29.605 28.738 0.086 0.000 1.229 136 Q HN 0.463 nan 8.270 nan 0.000 0.433 137 E N 2.680 122.963 120.200 0.138 0.000 2.384 137 E HA 0.001 4.356 4.350 0.009 0.000 0.266 137 E C -0.728 175.803 176.600 -0.115 0.000 1.012 137 E CA -0.031 56.235 56.400 -0.224 0.000 0.901 137 E CB 0.641 30.142 29.700 -0.332 0.000 0.967 137 E HN 0.467 nan 8.360 nan 0.000 0.435 138 E N 3.978 124.105 120.200 -0.121 0.000 2.146 138 E HA 0.114 4.470 4.350 0.009 0.000 0.282 138 E C -0.212 176.359 176.600 -0.049 0.000 0.989 138 E CA -0.175 56.202 56.400 -0.038 0.000 0.799 138 E CB 1.660 31.369 29.700 0.014 0.000 1.088 138 E HN 0.507 nan 8.360 nan 0.000 0.397 139 K N 1.106 121.481 120.400 -0.041 0.000 2.286 139 K HA 0.232 4.558 4.320 0.009 0.000 0.203 139 K C 0.783 177.368 176.600 -0.025 0.000 1.078 139 K CA 0.116 56.382 56.287 -0.036 0.000 0.957 139 K CB 0.428 32.908 32.500 -0.034 0.000 1.018 139 K HN 0.371 nan 8.250 nan 0.000 0.484 140 A N 0.720 123.523 122.820 -0.027 0.000 2.322 140 A HA 0.514 4.839 4.320 0.009 0.000 0.269 140 A C 0.937 178.496 177.584 -0.042 0.000 1.094 140 A CA 0.373 52.393 52.037 -0.028 0.000 0.807 140 A CB -0.170 18.816 19.000 -0.024 0.000 1.047 140 A HN 0.526 nan 8.150 nan 0.000 0.487 141 G N -0.223 108.550 108.800 -0.045 0.000 2.143 141 G HA2 -0.118 3.848 3.960 0.009 0.000 0.248 141 G HA3 -0.118 3.848 3.960 0.009 0.000 0.248 141 G C 0.016 174.866 174.900 -0.084 0.000 0.991 141 G CA 0.213 45.272 45.100 -0.068 0.000 0.689 141 G HN 1.361 nan 8.290 nan 0.000 0.522 142 V N 0.310 120.196 119.914 -0.046 0.000 2.398 142 V HA 0.715 4.841 4.120 0.009 0.000 0.286 142 V C 0.193 176.290 176.094 0.005 0.000 1.026 142 V CA -0.689 61.605 62.300 -0.010 0.000 0.868 142 V CB 1.907 33.764 31.823 0.057 0.000 0.982 142 V HN 0.305 nan 8.190 nan 0.000 0.443 143 V N 3.658 123.580 119.914 0.013 0.000 2.686 143 V HA 0.530 4.656 4.120 0.009 0.000 0.306 143 V C -0.275 175.836 176.094 0.028 0.000 1.065 143 V CA -0.300 62.005 62.300 0.008 0.000 0.894 143 V CB 2.295 34.110 31.823 -0.015 0.000 1.004 143 V HN 0.834 nan 8.190 nan 0.000 0.424 144 S N 1.617 117.332 115.700 0.025 0.000 2.532 144 S HA 0.461 4.937 4.470 0.009 0.000 0.301 144 S C 1.100 175.716 174.600 0.026 0.000 1.083 144 S CA 0.201 58.419 58.200 0.030 0.000 1.025 144 S CB 1.841 65.056 63.200 0.024 0.000 1.056 144 S HN 1.021 nan 8.310 nan 0.000 0.494 145 T N 1.234 115.809 114.554 0.036 0.000 3.118 145 T HA 0.354 4.709 4.350 0.009 0.000 0.260 145 T C 1.292 176.016 174.700 0.040 0.000 1.139 145 T CA 0.598 62.720 62.100 0.038 0.000 1.085 145 T CB -0.996 67.902 68.868 0.051 0.000 0.934 145 T HN 1.403 nan 8.240 nan 0.000 0.518 146 G N 1.539 110.362 108.800 0.038 0.000 2.591 146 G HA2 -0.180 3.785 3.960 0.009 0.000 0.278 146 G HA3 -0.180 3.785 3.960 0.009 0.000 0.278 146 G C -0.515 174.425 174.900 0.067 0.000 1.293 146 G CA -0.152 44.971 45.100 0.039 0.000 0.930 146 G HN 0.672 nan 8.290 nan 0.000 0.562 147 L N 0.340 121.599 121.223 0.060 0.000 2.290 147 L HA 0.680 5.025 4.340 0.009 0.000 0.284 147 L C 0.379 177.338 176.870 0.148 0.000 1.078 147 L CA -0.197 54.698 54.840 0.091 0.000 0.815 147 L CB 0.741 42.785 42.059 -0.026 0.000 1.162 147 L HN 0.431 nan 8.230 nan 0.000 0.435 148 I N 4.382 125.066 120.570 0.189 0.000 2.378 148 I HA 0.313 4.489 4.170 0.009 0.000 0.291 148 I C -0.135 176.061 176.117 0.133 0.000 0.992 148 I CA -0.490 60.890 61.300 0.134 0.000 1.154 148 I CB 1.579 39.623 38.000 0.074 0.000 1.315 148 I HN 0.549 nan 8.210 nan 0.000 0.448 149 Q N 5.007 124.818 119.800 0.019 0.000 2.296 149 Q HA 0.252 4.597 4.340 0.009 0.000 0.257 149 Q C 0.432 176.289 176.000 -0.239 0.000 0.942 149 Q CA -0.419 55.212 55.803 -0.288 0.000 0.939 149 Q CB 0.941 29.521 28.738 -0.264 0.000 1.198 149 Q HN 0.531 nan 8.270 nan 0.000 0.429 150 N N 2.475 121.007 118.700 -0.279 0.000 2.494 150 N HA 0.020 4.765 4.740 0.009 0.000 0.182 150 N C 0.773 176.194 175.510 -0.149 0.000 1.076 150 N CA 0.965 53.916 53.050 -0.164 0.000 0.908 150 N CB 0.579 38.989 38.487 -0.129 0.000 0.967 150 N HN 0.903 nan 8.380 nan 0.000 0.449 151 G N 1.464 110.136 108.800 -0.213 0.000 2.175 151 G HA2 -0.230 3.735 3.960 0.009 0.000 0.244 151 G HA3 -0.230 3.735 3.960 0.009 0.000 0.244 151 G C -0.060 174.760 174.900 -0.134 0.000 0.982 151 G CA 0.445 45.440 45.100 -0.175 0.000 0.641 151 G HN 0.519 nan 8.290 nan 0.000 0.527 152 D N -1.954 118.378 120.400 -0.112 0.000 2.650 152 D HA 0.294 4.940 4.640 0.009 0.000 0.265 152 D C 0.636 177.038 176.300 0.170 0.000 1.339 152 D CA -0.882 53.144 54.000 0.044 0.000 0.816 152 D CB -0.873 39.941 40.800 0.023 0.000 1.091 152 D HN 0.666 nan 8.370 nan 0.000 0.483 153 W N 0.504 121.695 121.300 -0.182 0.000 3.750 153 W HA -0.222 4.442 4.660 0.007 0.000 0.329 153 W C -0.064 176.378 176.519 -0.130 0.000 1.247 153 W CA 0.868 58.088 57.345 -0.209 0.000 0.698 153 W CB -2.583 26.710 29.460 -0.277 0.000 2.324 153 W HN 0.325 nan 8.180 nan 0.000 1.357 154 T N -3.124 111.394 114.554 -0.061 0.000 2.903 154 T HA 0.825 5.180 4.350 0.009 0.000 0.299 154 T C -0.545 173.901 174.700 -0.424 0.000 1.093 154 T CA -0.904 61.138 62.100 -0.097 0.000 1.002 154 T CB 2.277 71.119 68.868 -0.044 0.000 1.127 154 T HN -0.052 nan 8.240 nan 0.000 0.488 155 F N 0.784 120.463 119.950 -0.453 0.000 2.594 155 F HA 0.708 5.241 4.527 0.010 0.000 0.335 155 F C 0.422 175.803 175.800 -0.698 0.000 1.058 155 F CA -0.742 56.877 58.000 -0.635 0.000 0.981 155 F CB 2.146 40.549 39.000 -0.995 0.000 1.289 155 F HN 0.870 nan 8.300 nan 0.000 0.490 156 Q N -0.512 119.217 119.800 -0.118 0.000 2.501 156 Q HA 0.800 5.145 4.340 0.009 0.000 0.288 156 Q C -1.826 174.320 176.000 0.244 0.000 1.051 156 Q CA -1.035 54.821 55.803 0.088 0.000 0.788 156 Q CB 2.515 31.305 28.738 0.088 0.000 1.469 156 Q HN 0.553 nan 8.270 nan 0.000 0.416 157 T N 1.339 116.089 114.554 0.326 0.000 3.032 157 T HA 0.456 4.811 4.350 0.009 0.000 0.312 157 T C -1.081 173.700 174.700 0.135 0.000 1.078 157 T CA -0.637 61.595 62.100 0.220 0.000 1.028 157 T CB 0.905 69.913 68.868 0.233 0.000 1.091 157 T HN 0.445 nan 8.240 nan 0.000 0.457 158 L N 3.018 124.296 121.223 0.092 0.000 2.313 158 L HA 0.719 5.065 4.340 0.009 0.000 0.283 158 L C -0.702 176.195 176.870 0.046 0.000 1.013 158 L CA -1.094 53.782 54.840 0.059 0.000 0.816 158 L CB 1.745 43.840 42.059 0.061 0.000 1.236 158 L HN 0.343 nan 8.230 nan 0.000 0.419 159 V N 4.314 124.257 119.914 0.048 0.000 2.376 159 V HA 0.373 4.498 4.120 0.009 0.000 0.287 159 V C 0.036 176.281 176.094 0.253 0.000 1.015 159 V CA -0.375 61.995 62.300 0.116 0.000 0.834 159 V CB 1.648 33.516 31.823 0.075 0.000 1.001 159 V HN 0.696 nan 8.190 nan 0.000 0.428 160 M N 5.350 125.021 119.600 0.119 0.000 2.264 160 M HA 0.540 5.026 4.480 0.009 0.000 0.352 160 M C -0.772 175.439 176.300 -0.149 0.000 1.173 160 M CA -0.285 55.003 55.300 -0.020 0.000 1.075 160 M CB 1.505 34.054 32.600 -0.085 0.000 1.621 160 M HN 0.539 nan 8.290 nan 0.000 0.457 161 L N 3.199 124.122 121.223 -0.500 0.000 2.305 161 L HA 0.441 4.787 4.340 0.009 0.000 0.284 161 L C -0.767 175.817 176.870 -0.477 0.000 1.013 161 L CA -0.071 54.365 54.840 -0.674 0.000 0.819 161 L CB 1.203 42.405 42.059 -1.428 0.000 1.227 161 L HN 0.657 nan 8.230 nan 0.000 0.417 162 E N 3.487 123.509 120.200 -0.296 0.000 2.166 162 E HA 0.398 4.754 4.350 0.009 0.000 0.279 162 E C -0.569 175.909 176.600 -0.204 0.000 1.095 162 E CA 0.101 56.371 56.400 -0.216 0.000 0.888 162 E CB 0.641 30.261 29.700 -0.134 0.000 1.041 162 E HN 0.625 nan 8.360 nan 0.000 0.414 163 T N 1.304 115.728 114.554 -0.217 0.000 2.977 163 T HA 0.217 4.572 4.350 0.009 0.000 0.345 163 T C -1.618 173.002 174.700 -0.134 0.000 1.562 163 T CA -0.661 61.349 62.100 -0.150 0.000 1.090 163 T CB 1.201 69.967 68.868 -0.170 0.000 1.383 163 T HN 0.096 nan 8.240 nan 0.000 0.484 164 V N 5.950 125.843 119.914 -0.035 0.000 2.294 164 V HA 0.409 4.534 4.120 0.009 0.000 0.272 164 V C -2.112 174.031 176.094 0.081 0.000 1.027 164 V CA -1.512 60.794 62.300 0.011 0.000 0.823 164 V CB 0.874 32.721 31.823 0.040 0.000 1.030 164 V HN 0.735 nan 8.190 nan 0.000 0.457 165 P HA 0.274 nan 4.420 nan 0.000 0.265 165 P C -0.384 177.053 177.300 0.228 0.000 1.193 165 P CA 0.075 63.322 63.100 0.245 0.000 0.765 165 P CB 0.510 32.418 31.700 0.347 0.000 0.823 166 R N 0.940 121.575 120.500 0.225 0.000 2.854 166 R HA 0.557 4.902 4.340 0.009 0.000 0.271 166 R C 0.031 176.405 176.300 0.123 0.000 0.996 166 R CA -0.962 55.224 56.100 0.144 0.000 0.961 166 R CB 1.200 31.564 30.300 0.108 0.000 1.182 166 R HN 0.489 nan 8.270 nan 0.000 0.479 167 S N -0.075 115.670 115.700 0.075 0.000 2.559 167 S HA 0.208 4.683 4.470 0.009 0.000 0.282 167 S C 1.275 175.898 174.600 0.038 0.000 1.336 167 S CA 0.318 58.542 58.200 0.041 0.000 1.037 167 S CB 0.710 63.924 63.200 0.023 0.000 0.853 167 S HN 1.020 nan 8.310 nan 0.000 0.523 168 G N 0.771 109.582 108.800 0.018 0.000 2.284 168 G HA2 -0.273 3.693 3.960 0.009 0.000 0.261 168 G HA3 -0.273 3.693 3.960 0.009 0.000 0.261 168 G C -0.185 174.723 174.900 0.012 0.000 0.997 168 G CA 0.392 45.499 45.100 0.012 0.000 0.621 168 G HN 0.878 nan 8.290 nan 0.000 0.534 169 E N 0.325 120.550 120.200 0.042 0.000 2.290 169 E HA 0.453 4.809 4.350 0.009 0.000 0.277 169 E C -0.239 176.395 176.600 0.057 0.000 1.035 169 E CA -0.318 56.089 56.400 0.011 0.000 0.873 169 E CB 1.910 31.652 29.700 0.069 0.000 1.029 169 E HN 0.146 nan 8.360 nan 0.000 0.419 170 V N 4.717 124.624 119.914 -0.012 0.000 2.357 170 V HA 0.223 4.349 4.120 0.009 0.000 0.284 170 V C -0.839 175.310 176.094 0.093 0.000 1.018 170 V CA -0.722 61.633 62.300 0.092 0.000 0.841 170 V CB 0.160 32.017 31.823 0.056 0.000 0.991 170 V HN 0.571 nan 8.190 nan 0.000 0.437 171 Y N 2.057 122.538 120.300 0.302 0.000 2.361 171 Y HA 0.600 5.155 4.550 0.009 0.000 0.332 171 Y C 0.843 176.998 175.900 0.425 0.000 1.101 171 Y CA -0.377 57.959 58.100 0.394 0.000 1.137 171 Y CB 2.068 40.799 38.460 0.452 0.000 1.207 171 Y HN 0.537 nan 8.280 nan 0.000 0.463 172 T N 2.067 116.972 114.554 0.586 0.000 2.824 172 T HA 0.274 4.630 4.350 0.009 0.000 0.282 172 T C -1.238 173.632 174.700 0.283 0.000 0.993 172 T CA -0.580 61.743 62.100 0.371 0.000 0.967 172 T CB 0.931 69.928 68.868 0.215 0.000 0.960 172 T HN 0.723 nan 8.240 nan 0.000 0.441 173 c N 4.125 122.674 118.600 -0.086 0.000 2.295 173 c HA 0.646 5.221 4.570 0.009 0.000 0.331 173 c C -0.064 173.911 174.090 -0.192 0.000 1.280 173 c CA -0.294 55.742 56.329 -0.489 0.000 1.746 173 c CB -0.142 41.902 42.510 -0.776 0.000 2.328 173 c HN 0.970 nan 8.230 nan 0.000 0.521 174 Q N 4.182 123.916 119.800 -0.109 0.000 2.353 174 Q HA 0.759 5.104 4.340 0.009 0.000 0.268 174 Q C -1.724 174.227 176.000 -0.082 0.000 1.045 174 Q CA -0.483 55.308 55.803 -0.020 0.000 0.811 174 Q CB 1.887 30.725 28.738 0.166 0.000 1.305 174 Q HN 0.667 nan 8.270 nan 0.000 0.447 175 V N 3.533 123.395 119.914 -0.086 0.000 2.577 175 V HA 0.391 4.517 4.120 0.009 0.000 0.303 175 V C -1.008 175.041 176.094 -0.074 0.000 1.042 175 V CA -0.708 61.523 62.300 -0.115 0.000 0.872 175 V CB 1.993 33.718 31.823 -0.164 0.000 0.998 175 V HN 0.838 nan 8.190 nan 0.000 0.423 176 E N 3.787 123.946 120.200 -0.068 0.000 2.195 176 E HA 0.645 5.001 4.350 0.009 0.000 0.271 176 E C -1.078 175.515 176.600 -0.011 0.000 0.923 176 E CA -0.657 55.722 56.400 -0.034 0.000 0.790 176 E CB 2.205 31.885 29.700 -0.033 0.000 1.155 176 E HN 0.731 nan 8.360 nan 0.000 0.402 177 H N 2.423 121.429 119.070 -0.106 0.000 3.094 177 H HA 0.126 4.687 4.556 0.009 0.000 0.346 177 H C -2.449 172.851 175.328 -0.046 0.000 1.238 177 H CA -1.718 54.265 56.048 -0.109 0.000 1.209 177 H CB 2.204 31.874 29.762 -0.154 0.000 1.911 177 H HN 0.216 nan 8.280 nan 0.000 0.540 178 P HA -0.154 nan 4.420 nan 0.000 0.220 178 P C 1.251 178.513 177.300 -0.064 0.000 1.144 178 P CA 1.913 64.857 63.100 -0.261 0.000 0.800 178 P CB 0.146 31.648 31.700 -0.329 0.000 0.772 179 S N -1.876 113.898 115.700 0.125 0.000 2.515 179 S HA 0.044 4.520 4.470 0.009 0.000 0.231 179 S C 0.798 175.477 174.600 0.132 0.000 0.987 179 S CA 0.241 58.571 58.200 0.217 0.000 0.936 179 S CB -1.132 62.287 63.200 0.365 0.000 0.766 179 S HN 0.088 nan 8.310 nan 0.000 0.528 180 V N -1.028 118.948 119.914 0.103 0.000 2.789 180 V HA 0.698 4.823 4.120 0.009 0.000 0.311 180 V C 0.840 176.949 176.094 0.025 0.000 1.073 180 V CA -0.259 62.074 62.300 0.056 0.000 0.921 180 V CB 1.317 33.170 31.823 0.051 0.000 1.009 180 V HN 0.252 nan 8.190 nan 0.000 0.426 181 T N -0.359 114.205 114.554 0.015 0.000 3.067 181 T HA 0.209 4.565 4.350 0.009 0.000 0.257 181 T C 0.773 175.473 174.700 -0.001 0.000 1.105 181 T CA 0.642 62.744 62.100 0.004 0.000 1.104 181 T CB -0.028 68.842 68.868 0.004 0.000 0.925 181 T HN 0.689 nan 8.240 nan 0.000 0.498 182 S N 2.405 118.105 115.700 0.000 0.000 2.536 182 S HA 0.612 5.087 4.470 0.009 0.000 0.298 182 S C -2.809 171.786 174.600 -0.008 0.000 1.083 182 S CA -1.316 56.880 58.200 -0.007 0.000 0.995 182 S CB 1.779 64.973 63.200 -0.010 0.000 1.058 182 S HN 0.203 nan 8.310 nan 0.000 0.488 183 P HA 0.142 nan 4.420 nan 0.000 0.265 183 P C -0.969 176.315 177.300 -0.027 0.000 1.193 183 P CA -0.099 62.989 63.100 -0.020 0.000 0.765 183 P CB 0.216 31.904 31.700 -0.020 0.000 0.823 184 L N 2.783 123.987 121.223 -0.033 0.000 2.349 184 L HA 0.390 4.735 4.340 0.009 0.000 0.275 184 L C 1.139 177.981 176.870 -0.047 0.000 1.115 184 L CA -0.067 54.751 54.840 -0.036 0.000 0.820 184 L CB 0.570 42.604 42.059 -0.042 0.000 1.135 184 L HN 0.453 nan 8.230 nan 0.000 0.445 185 T N -0.049 114.481 114.554 -0.039 0.000 2.876 185 T HA 0.749 5.104 4.350 0.009 0.000 0.289 185 T C -0.624 174.065 174.700 -0.019 0.000 1.014 185 T CA -0.763 61.313 62.100 -0.041 0.000 0.986 185 T CB 2.072 70.910 68.868 -0.051 0.000 1.021 185 T HN 0.199 nan 8.240 nan 0.000 0.458 186 V N 2.427 122.335 119.914 -0.010 0.000 2.638 186 V HA 0.479 4.604 4.120 0.009 0.000 0.306 186 V C -0.384 175.768 176.094 0.096 0.000 1.052 186 V CA -0.855 61.467 62.300 0.037 0.000 0.885 186 V CB 1.890 33.731 31.823 0.030 0.000 0.999 186 V HN 0.989 nan 8.190 nan 0.000 0.424 187 E N 2.601 122.883 120.200 0.138 0.000 2.222 187 E HA 0.487 4.842 4.350 0.009 0.000 0.272 187 E C -1.480 175.319 176.600 0.331 0.000 0.982 187 E CA -0.631 55.900 56.400 0.218 0.000 0.842 187 E CB 2.857 32.642 29.700 0.142 0.000 1.144 187 E HN 0.636 nan 8.360 nan 0.000 0.397 188 W N 1.977 123.392 121.300 0.193 0.000 3.138 188 W HA 0.333 4.999 4.660 0.009 0.000 0.331 188 W C -1.263 175.384 176.519 0.213 0.000 1.166 188 W CA -0.530 56.924 57.345 0.180 0.000 1.212 188 W CB 1.327 30.899 29.460 0.187 0.000 1.399 188 W HN 0.521 nan 8.180 nan 0.000 0.514 189 R N 3.927 124.076 120.500 -0.584 0.000 2.740 189 R HA 0.919 5.264 4.340 0.009 0.000 0.273 189 R C -0.722 174.887 176.300 -1.152 0.000 0.998 189 R CA -1.063 54.695 56.100 -0.571 0.000 0.900 189 R CB 1.471 31.655 30.300 -0.194 0.000 1.223 189 R HN 0.466 nan 8.270 nan 0.000 0.466 190 A N 0.000 122.394 122.820 -0.711 0.000 2.254 190 A HA 0.000 4.325 4.320 0.009 0.000 0.244 190 A CA 0.000 51.763 52.037 -0.456 0.000 0.836 190 A CB 0.000 19.004 19.000 0.007 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486