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 1nlj_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 2 P HA 0.526 nan 4.420 nan 0.000 0.281 2 P C -1.099 176.170 177.300 -0.051 0.000 1.249 2 P CA -0.396 62.671 63.100 -0.055 0.000 0.810 2 P CB 0.482 32.140 31.700 -0.070 0.000 1.008 3 D N 0.664 121.046 120.400 -0.030 0.000 3.032 3 D HA 0.133 4.771 4.640 -0.002 0.000 0.241 3 D C -0.071 176.258 176.300 0.048 0.000 1.196 3 D CA 0.292 54.300 54.000 0.014 0.000 0.927 3 D CB -0.227 40.578 40.800 0.007 0.000 1.129 3 D HN 0.414 nan 8.370 nan 0.000 0.458 4 S N -1.606 114.040 115.700 -0.089 0.000 2.615 4 S HA 0.652 5.121 4.470 -0.002 0.000 0.269 4 S C -0.992 173.273 174.600 -0.559 0.000 1.161 4 S CA -0.873 57.127 58.200 -0.332 0.000 0.817 4 S CB 2.857 65.919 63.200 -0.229 0.000 1.131 4 S HN -0.017 nan 8.310 nan 0.000 0.467 5 V N 0.383 119.788 119.914 -0.849 0.000 3.087 5 V HA 0.784 4.902 4.120 -0.002 0.000 0.306 5 V C -2.237 173.531 176.094 -0.543 0.000 1.187 5 V CA -0.382 61.495 62.300 -0.705 0.000 0.999 5 V CB 2.195 33.523 31.823 -0.826 0.000 1.049 5 V HN 1.149 nan 8.190 nan 0.000 0.431 6 D N 3.384 123.486 120.400 -0.497 0.000 2.319 6 D HA 0.252 4.891 4.640 -0.002 0.000 0.237 6 D C -0.434 175.662 176.300 -0.340 0.000 1.353 6 D CA -0.185 53.632 54.000 -0.306 0.000 0.992 6 D CB 1.074 41.758 40.800 -0.194 0.000 1.368 6 D HN 0.530 nan 8.370 nan 0.000 0.564 7 Y N 1.801 122.024 120.300 -0.128 0.000 2.680 7 Y HA 0.047 4.596 4.550 -0.002 0.000 0.303 7 Y C 2.278 178.126 175.900 -0.088 0.000 1.166 7 Y CA 0.639 58.622 58.100 -0.195 0.000 1.344 7 Y CB 0.087 38.474 38.460 -0.121 0.000 1.002 7 Y HN 0.258 nan 8.280 nan 0.000 0.537 8 R N 0.105 120.637 120.500 0.053 0.000 2.115 8 R HA -0.102 4.237 4.340 -0.002 0.000 0.230 8 R C 1.694 177.997 176.300 0.004 0.000 1.111 8 R CA 1.095 57.224 56.100 0.047 0.000 0.976 8 R CB -0.108 30.167 30.300 -0.042 0.000 0.870 8 R HN 0.293 nan 8.270 nan 0.000 0.445 9 K N 0.250 120.612 120.400 -0.062 0.000 2.486 9 K HA 0.001 4.320 4.320 -0.002 0.000 0.194 9 K C 1.154 177.718 176.600 -0.060 0.000 1.033 9 K CA 0.602 56.846 56.287 -0.071 0.000 1.004 9 K CB 0.338 32.770 32.500 -0.114 0.000 0.798 9 K HN -0.030 nan 8.250 nan 0.000 0.495 10 K N -0.458 119.901 120.400 -0.068 0.000 2.358 10 K HA 0.106 4.425 4.320 -0.002 0.000 0.200 10 K C 0.738 177.440 176.600 0.171 0.000 1.030 10 K CA 0.525 56.783 56.287 -0.048 0.000 1.097 10 K CB 1.218 33.487 32.500 -0.385 0.000 0.862 10 K HN 0.271 nan 8.250 nan 0.000 0.534 11 G N 1.775 110.679 108.800 0.172 0.000 2.176 11 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.252 11 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.252 11 G C 0.369 175.475 174.900 0.344 0.000 1.024 11 G CA 0.178 45.406 45.100 0.214 0.000 0.755 11 G HN 0.220 nan 8.290 nan 0.000 0.507 12 Y N -0.615 119.749 120.300 0.106 0.000 2.420 12 Y HA 0.259 4.808 4.550 -0.002 0.000 0.292 12 Y C 2.008 177.957 175.900 0.082 0.000 1.119 12 Y CA 0.441 58.590 58.100 0.082 0.000 1.229 12 Y CB 0.146 38.657 38.460 0.085 0.000 1.026 12 Y HN 0.687 nan 8.280 nan 0.000 0.554 13 V N 0.042 120.122 119.914 0.277 0.000 2.370 13 V HA 0.523 4.641 4.120 -0.002 0.000 0.279 13 V C 0.385 176.585 176.094 0.177 0.000 1.029 13 V CA -0.779 61.652 62.300 0.218 0.000 0.870 13 V CB 0.540 32.526 31.823 0.273 0.000 0.984 13 V HN 0.254 nan 8.190 nan 0.000 0.451 14 T N 3.957 118.594 114.554 0.138 0.000 2.726 14 T HA 0.475 4.824 4.350 -0.002 0.000 0.294 14 T C -2.341 172.437 174.700 0.129 0.000 1.013 14 T CA -1.118 61.051 62.100 0.115 0.000 0.996 14 T CB 0.409 69.330 68.868 0.089 0.000 1.016 14 T HN 0.687 nan 8.240 nan 0.000 0.529 15 P HA 0.248 nan 4.420 nan 0.000 0.269 15 P C -0.166 177.184 177.300 0.082 0.000 1.209 15 P CA -0.590 62.577 63.100 0.113 0.000 0.776 15 P CB 0.242 31.997 31.700 0.090 0.000 0.876 16 V N 3.135 123.096 119.914 0.078 0.000 3.209 16 V HA -0.041 4.077 4.120 -0.002 0.000 0.305 16 V C 0.854 176.928 176.094 -0.033 0.000 1.127 16 V CA 0.829 63.121 62.300 -0.012 0.000 1.235 16 V CB -0.296 31.525 31.823 -0.003 0.000 0.987 16 V HN 0.554 nan 8.190 nan 0.000 0.499 17 K N 2.098 122.419 120.400 -0.132 0.000 2.466 17 K HA 0.459 4.778 4.320 -0.002 0.000 0.260 17 K C -0.893 175.508 176.600 -0.332 0.000 1.011 17 K CA -1.021 55.142 56.287 -0.207 0.000 0.871 17 K CB 1.782 34.134 32.500 -0.247 0.000 1.404 17 K HN 0.534 nan 8.250 nan 0.000 0.450 18 N N 1.582 120.087 118.700 -0.325 0.000 2.399 18 N HA 0.099 4.838 4.740 -0.002 0.000 0.284 18 N C 0.198 175.529 175.510 -0.297 0.000 1.025 18 N CA -0.031 52.876 53.050 -0.239 0.000 0.885 18 N CB 1.701 40.164 38.487 -0.040 0.000 1.339 18 N HN 0.551 nan 8.380 nan 0.000 0.487 19 Q N 1.922 121.532 119.800 -0.317 0.000 2.096 19 Q HA 0.037 4.375 4.340 -0.002 0.000 0.204 19 Q C 1.068 177.193 176.000 0.208 0.000 0.982 19 Q CA 1.282 57.042 55.803 -0.073 0.000 0.850 19 Q CB -0.106 28.660 28.738 0.047 0.000 0.901 19 Q HN 0.900 nan 8.270 nan 0.000 0.422 20 G N 0.538 109.385 108.800 0.078 0.000 2.527 20 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.227 20 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.227 20 G C -0.647 174.265 174.900 0.019 0.000 1.291 20 G CA -0.267 44.871 45.100 0.062 0.000 0.904 20 G HN 0.188 nan 8.290 nan 0.000 0.577 21 Q N 0.030 119.838 119.800 0.012 0.000 2.894 21 Q HA 0.437 4.776 4.340 -0.002 0.000 0.358 21 Q C -0.001 176.013 176.000 0.022 0.000 1.155 21 Q CA 0.361 56.158 55.803 -0.010 0.000 0.960 21 Q CB 0.091 28.815 28.738 -0.024 0.000 1.428 21 Q HN 0.933 nan 8.270 nan 0.000 0.437 22 c N -0.879 117.764 118.600 0.072 0.000 2.642 22 c HA 0.647 5.216 4.570 -0.002 0.000 0.344 22 c C 0.866 175.039 174.090 0.138 0.000 1.110 22 c CA -0.573 55.822 56.329 0.111 0.000 1.298 22 c CB 1.141 43.751 42.510 0.166 0.000 1.827 22 c HN 0.702 nan 8.230 nan 0.000 0.467 23 G N 4.084 112.961 108.800 0.128 0.000 3.102 23 G HA2 0.315 4.273 3.960 -0.002 0.000 0.264 23 G HA3 0.315 4.273 3.960 -0.002 0.000 0.264 23 G C 0.795 175.833 174.900 0.231 0.000 0.788 23 G CA 0.485 45.683 45.100 0.162 0.000 2.029 23 G HN 1.305 nan 8.290 nan 0.000 0.608 24 S N -0.843 114.945 115.700 0.146 0.000 2.575 24 S HA -0.037 4.431 4.470 -0.002 0.000 0.237 24 S C 2.129 176.633 174.600 -0.160 0.000 0.975 24 S CA 0.208 58.318 58.200 -0.150 0.000 0.960 24 S CB -0.795 62.375 63.200 -0.051 0.000 0.822 24 S HN 0.753 nan 8.310 nan 0.000 0.472 25 C N 1.214 120.598 119.300 0.139 0.000 2.401 25 C HA -0.085 4.374 4.460 -0.002 0.000 0.276 25 C C 2.723 177.749 174.990 0.060 0.000 1.233 25 C CA 0.664 59.810 59.018 0.213 0.000 1.753 25 C CB -2.112 25.867 27.740 0.399 0.000 2.029 25 C HN 0.882 nan 8.230 nan 0.000 0.478 26 W N 2.690 123.990 121.300 0.001 0.000 2.338 26 W HA -0.044 4.615 4.660 -0.002 0.000 0.304 26 W C 2.273 178.697 176.519 -0.157 0.000 1.212 26 W CA 1.461 58.747 57.345 -0.098 0.000 1.264 26 W CB -1.602 27.779 29.460 -0.132 0.000 1.142 26 W HN 0.474 nan 8.180 nan 0.000 0.512 27 A N 0.953 123.103 122.820 -1.117 0.000 1.902 27 A HA -0.098 4.220 4.320 -0.002 0.000 0.217 27 A C 1.920 179.056 177.584 -0.747 0.000 1.181 27 A CA 1.640 52.954 52.037 -1.205 0.000 0.623 27 A CB -1.412 16.576 19.000 -1.687 0.000 0.818 27 A HN 0.260 nan 8.150 nan 0.000 0.443 28 F N -0.194 119.496 119.950 -0.433 0.000 2.206 28 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 28 F C 2.958 178.650 175.800 -0.181 0.000 1.090 28 F CA 1.399 59.226 58.000 -0.289 0.000 1.323 28 F CB -0.328 38.510 39.000 -0.270 0.000 1.028 28 F HN 0.264 nan 8.300 nan 0.000 0.492 29 S N -0.473 115.219 115.700 -0.013 0.000 2.368 29 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 29 S C 2.295 176.908 174.600 0.023 0.000 1.030 29 S CA 1.882 60.077 58.200 -0.008 0.000 0.999 29 S CB -0.468 62.715 63.200 -0.028 0.000 0.844 29 S HN 0.306 nan 8.310 nan 0.000 0.459 30 S N 0.739 116.406 115.700 -0.055 0.000 2.345 30 S HA -0.052 4.417 4.470 -0.002 0.000 0.220 30 S C 1.940 176.610 174.600 0.116 0.000 1.031 30 S CA 1.354 59.539 58.200 -0.026 0.000 0.996 30 S CB -0.653 62.410 63.200 -0.229 0.000 0.882 30 S HN 0.416 nan 8.310 nan 0.000 0.445 31 V N 1.972 121.864 119.914 -0.037 0.000 2.332 31 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 31 V C 2.628 178.750 176.094 0.046 0.000 1.055 31 V CA 1.992 64.279 62.300 -0.022 0.000 1.038 31 V CB -1.601 30.137 31.823 -0.142 0.000 0.651 31 V HN 0.597 nan 8.190 nan 0.000 0.450 32 G N -0.377 108.457 108.800 0.056 0.000 2.491 32 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.218 32 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.218 32 G C 1.791 176.745 174.900 0.089 0.000 1.180 32 G CA 1.249 46.394 45.100 0.075 0.000 0.774 32 G HN 0.632 nan 8.290 nan 0.000 0.562 33 A N 0.443 123.345 122.820 0.136 0.000 1.877 33 A HA 0.071 4.389 4.320 -0.002 0.000 0.216 33 A C 2.488 180.109 177.584 0.062 0.000 1.186 33 A CA 1.429 53.541 52.037 0.125 0.000 0.620 33 A CB -0.478 18.661 19.000 0.233 0.000 0.822 33 A HN 0.362 nan 8.150 nan 0.000 0.443 34 L N -0.690 120.598 121.223 0.109 0.000 2.042 34 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 34 L C 2.632 179.504 176.870 0.002 0.000 1.076 34 L CA 1.840 56.712 54.840 0.054 0.000 0.749 34 L CB -0.610 41.518 42.059 0.115 0.000 0.893 34 L HN 0.503 nan 8.230 nan 0.000 0.432 35 E N -0.313 119.895 120.200 0.013 0.000 2.110 35 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 35 E C 2.185 178.742 176.600 -0.071 0.000 0.988 35 E CA 0.989 57.382 56.400 -0.011 0.000 0.804 35 E CB -0.273 29.440 29.700 0.021 0.000 0.745 35 E HN 0.579 nan 8.360 nan 0.000 0.458 36 G N 0.943 109.699 108.800 -0.074 0.000 2.404 36 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.215 36 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.215 36 G C 1.555 176.250 174.900 -0.340 0.000 1.174 36 G CA 0.294 45.285 45.100 -0.181 0.000 0.780 36 G HN 0.064 nan 8.290 nan 0.000 0.537 37 Q N -0.248 119.430 119.800 -0.203 0.000 2.119 37 Q HA 0.002 4.340 4.340 -0.002 0.000 0.201 37 Q C 2.553 178.437 176.000 -0.193 0.000 0.972 37 Q CA 0.636 56.323 55.803 -0.194 0.000 0.847 37 Q CB -0.576 28.095 28.738 -0.112 0.000 0.903 37 Q HN 0.463 nan 8.270 nan 0.000 0.433 38 L N 1.278 122.411 121.223 -0.150 0.000 2.046 38 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 38 L C 2.205 178.980 176.870 -0.158 0.000 1.077 38 L CA 1.821 56.592 54.840 -0.114 0.000 0.747 38 L CB -0.449 41.572 42.059 -0.063 0.000 0.896 38 L HN -0.004 nan 8.230 nan 0.000 0.432 39 K N 0.327 120.580 120.400 -0.245 0.000 2.025 39 K HA -0.243 4.076 4.320 -0.002 0.000 0.207 39 K C 2.254 178.640 176.600 -0.358 0.000 1.049 39 K CA 1.815 57.934 56.287 -0.280 0.000 0.933 39 K CB -0.258 32.032 32.500 -0.351 0.000 0.714 39 K HN 0.396 nan 8.250 nan 0.000 0.438 40 K N 0.422 120.464 120.400 -0.596 0.000 2.103 40 K HA -0.139 4.179 4.320 -0.002 0.000 0.207 40 K C 1.685 178.199 176.600 -0.144 0.000 1.048 40 K CA 1.350 57.400 56.287 -0.395 0.000 0.930 40 K CB 0.149 32.424 32.500 -0.376 0.000 0.716 40 K HN -0.020 nan 8.250 nan 0.000 0.444 41 K N -0.649 119.670 120.400 -0.135 0.000 2.211 41 K HA -0.003 4.315 4.320 -0.002 0.000 0.201 41 K C 1.946 178.519 176.600 -0.046 0.000 1.052 41 K CA 1.538 57.784 56.287 -0.068 0.000 0.973 41 K CB 0.227 32.691 32.500 -0.060 0.000 0.766 41 K HN 0.367 nan 8.250 nan 0.000 0.466 42 T N -3.574 110.947 114.554 -0.055 0.000 2.985 42 T HA 0.261 4.610 4.350 -0.002 0.000 0.254 42 T C 1.304 175.991 174.700 -0.021 0.000 1.021 42 T CA 0.545 62.628 62.100 -0.030 0.000 0.957 42 T CB 0.535 69.388 68.868 -0.024 0.000 1.047 42 T HN 0.260 nan 8.240 nan 0.000 0.511 43 G N 1.762 110.541 108.800 -0.034 0.000 2.148 43 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.254 43 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.254 43 G C -0.159 174.742 174.900 0.001 0.000 0.981 43 G CA 0.199 45.296 45.100 -0.006 0.000 0.670 43 G HN 0.655 nan 8.290 nan 0.000 0.528 44 K N -0.278 120.113 120.400 -0.016 0.000 2.413 44 K HA 0.552 4.871 4.320 -0.002 0.000 0.257 44 K C -0.683 175.913 176.600 -0.007 0.000 0.946 44 K CA -1.051 55.235 56.287 -0.001 0.000 0.823 44 K CB 2.348 34.850 32.500 0.004 0.000 1.109 44 K HN 0.098 nan 8.250 nan 0.000 0.427 45 L N 4.789 126.021 121.223 0.015 0.000 2.313 45 L HA 0.397 4.736 4.340 -0.002 0.000 0.282 45 L C -1.235 175.653 176.870 0.029 0.000 1.092 45 L CA -0.264 54.590 54.840 0.023 0.000 0.831 45 L CB 0.443 42.536 42.059 0.056 0.000 1.159 45 L HN 0.551 nan 8.230 nan 0.000 0.442 46 L N 4.793 126.031 121.223 0.024 0.000 2.472 46 L HA 0.496 4.835 4.340 -0.002 0.000 0.260 46 L C -0.952 175.941 176.870 0.037 0.000 0.963 46 L CA -0.365 54.494 54.840 0.032 0.000 0.829 46 L CB 2.210 44.285 42.059 0.027 0.000 1.348 46 L HN 0.679 nan 8.230 nan 0.000 0.408 47 N N 4.121 122.849 118.700 0.046 0.000 2.470 47 N HA 0.503 5.242 4.740 -0.002 0.000 0.268 47 N C -0.940 174.594 175.510 0.039 0.000 1.136 47 N CA -0.356 52.723 53.050 0.048 0.000 0.961 47 N CB 0.703 39.227 38.487 0.061 0.000 1.067 47 N HN 0.444 nan 8.380 nan 0.000 0.468 48 L N 0.766 122.002 121.223 0.022 0.000 2.375 48 L HA 0.305 4.644 4.340 -0.002 0.000 0.268 48 L C 0.833 177.687 176.870 -0.027 0.000 1.058 48 L CA -0.751 54.097 54.840 0.013 0.000 0.803 48 L CB 1.303 43.369 42.059 0.013 0.000 1.212 48 L HN 0.441 nan 8.230 nan 0.000 0.451 49 S N 2.660 118.344 115.700 -0.026 0.000 2.423 49 S HA 0.177 4.646 4.470 -0.002 0.000 0.302 49 S C -1.297 173.145 174.600 -0.263 0.000 1.143 49 S CA -1.372 56.773 58.200 -0.091 0.000 1.080 49 S CB 0.387 63.570 63.200 -0.029 0.000 1.081 49 S HN 0.386 nan 8.310 nan 0.000 0.522 50 P HA -0.106 nan 4.420 nan 0.000 0.221 50 P C 1.176 178.144 177.300 -0.553 0.000 1.150 50 P CA 0.667 63.343 63.100 -0.706 0.000 0.800 50 P CB 0.283 31.129 31.700 -1.425 0.000 0.787 51 Q N 0.958 120.573 119.800 -0.309 0.000 2.167 51 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 51 Q C 2.193 177.830 176.000 -0.605 0.000 0.970 51 Q CA 1.572 57.236 55.803 -0.232 0.000 0.855 51 Q CB -1.175 27.566 28.738 0.005 0.000 0.911 51 Q HN 0.256 nan 8.270 nan 0.000 0.438 52 N N -1.060 117.092 118.700 -0.914 0.000 2.069 52 N HA -0.182 4.557 4.740 -0.002 0.000 0.191 52 N C 1.561 176.777 175.510 -0.490 0.000 1.031 52 N CA 1.255 53.727 53.050 -0.964 0.000 0.852 52 N CB -0.056 38.150 38.487 -0.468 0.000 1.018 52 N HN 0.282 nan 8.380 nan 0.000 0.423 53 L N 0.257 121.229 121.223 -0.417 0.000 2.027 53 L HA -0.119 4.220 4.340 -0.002 0.000 0.206 53 L C 2.435 179.190 176.870 -0.192 0.000 1.074 53 L CA 0.685 55.318 54.840 -0.345 0.000 0.745 53 L CB -0.564 41.277 42.059 -0.363 0.000 0.898 53 L HN 0.070 nan 8.230 nan 0.000 0.433 54 V N 0.166 119.912 119.914 -0.281 0.000 2.324 54 V HA -0.311 3.808 4.120 -0.002 0.000 0.250 54 V C 1.794 177.897 176.094 0.015 0.000 1.060 54 V CA 2.047 64.318 62.300 -0.049 0.000 1.042 54 V CB -0.528 31.238 31.823 -0.095 0.000 0.650 54 V HN 0.495 nan 8.190 nan 0.000 0.450 55 D N -1.868 118.487 120.400 -0.074 0.000 2.354 55 D HA 0.029 4.668 4.640 -0.002 0.000 0.209 55 D C 1.667 177.940 176.300 -0.045 0.000 1.015 55 D CA 0.820 54.812 54.000 -0.013 0.000 0.867 55 D CB 0.205 41.051 40.800 0.078 0.000 0.933 55 D HN 0.506 nan 8.370 nan 0.000 0.520 56 c N 0.010 118.500 118.600 -0.184 0.000 3.123 56 c HA 0.181 4.750 4.570 -0.002 0.000 0.399 56 c C 1.098 174.932 174.090 -0.427 0.000 1.320 56 c CA -0.338 55.826 56.329 -0.274 0.000 1.949 56 c CB 0.499 42.802 42.510 -0.345 0.000 2.692 56 c HN -0.032 nan 8.230 nan 0.000 0.623 57 V N 3.774 123.405 119.914 -0.472 0.000 2.302 57 V HA 0.051 4.170 4.120 -0.002 0.000 0.244 57 V C 1.566 177.562 176.094 -0.162 0.000 1.160 57 V CA 0.980 63.085 62.300 -0.326 0.000 1.127 57 V CB -0.373 31.327 31.823 -0.206 0.000 1.253 57 V HN 0.711 nan 8.190 nan 0.000 0.496 58 S N 2.747 118.389 115.700 -0.097 0.000 2.442 58 S HA -0.160 4.309 4.470 -0.002 0.000 0.236 58 S C 1.374 175.923 174.600 -0.086 0.000 1.007 58 S CA 0.849 59.010 58.200 -0.066 0.000 0.965 58 S CB -0.156 63.032 63.200 -0.020 0.000 0.773 58 S HN 0.712 nan 8.310 nan 0.000 0.504 59 E N 1.695 121.838 120.200 -0.095 0.000 2.478 59 E HA 0.197 4.546 4.350 -0.002 0.000 0.198 59 E C 0.469 176.948 176.600 -0.202 0.000 1.046 59 E CA 0.233 56.568 56.400 -0.108 0.000 0.870 59 E CB -0.265 29.391 29.700 -0.073 0.000 0.818 59 E HN 0.735 nan 8.360 nan 0.000 0.527 60 N N -0.394 118.133 118.700 -0.289 0.000 2.671 60 N HA 0.216 4.955 4.740 -0.002 0.000 0.303 60 N C -0.602 174.720 175.510 -0.313 0.000 1.277 60 N CA -0.588 52.178 53.050 -0.473 0.000 0.933 60 N CB 0.731 38.658 38.487 -0.932 0.000 1.190 60 N HN -0.171 nan 8.380 nan 0.000 0.600 61 D N -0.634 119.570 120.400 -0.327 0.000 2.891 61 D HA 0.270 4.909 4.640 -0.002 0.000 0.312 61 D C 0.775 177.062 176.300 -0.023 0.000 1.354 61 D CA -0.008 53.901 54.000 -0.152 0.000 0.838 61 D CB -0.292 40.413 40.800 -0.159 0.000 1.117 61 D HN 0.773 nan 8.370 nan 0.000 0.473 62 G N 0.217 109.069 108.800 0.086 0.000 2.685 62 G HA2 -0.435 3.523 3.960 -0.002 0.000 0.329 62 G HA3 -0.435 3.523 3.960 -0.002 0.000 0.329 62 G C 1.458 176.531 174.900 0.288 0.000 1.271 62 G CA 0.498 45.734 45.100 0.226 0.000 1.003 62 G HN 0.458 nan 8.290 nan 0.000 0.549 63 c N 1.970 120.667 118.600 0.162 0.000 2.511 63 c HA 0.380 4.949 4.570 -0.002 0.000 0.277 63 c C 2.781 176.942 174.090 0.118 0.000 1.451 63 c CA 0.893 57.312 56.329 0.149 0.000 1.735 63 c CB -1.359 41.202 42.510 0.085 0.000 1.704 63 c HN 1.007 nan 8.230 nan 0.000 0.571 64 G N -0.236 108.612 108.800 0.081 0.000 2.712 64 G HA2 0.454 4.413 3.960 -0.002 0.000 0.212 64 G HA3 0.454 4.413 3.960 -0.002 0.000 0.212 64 G C 0.688 175.583 174.900 -0.007 0.000 1.142 64 G CA 0.956 46.066 45.100 0.016 0.000 0.789 64 G HN 0.859 nan 8.290 nan 0.000 0.535 65 G N -2.485 106.342 108.800 0.046 0.000 2.392 65 G HA2 0.526 4.485 3.960 -0.002 0.000 0.677 65 G HA3 0.526 4.485 3.960 -0.002 0.000 0.677 65 G C -0.293 174.232 174.900 -0.626 0.000 1.334 65 G CA -0.311 44.742 45.100 -0.078 0.000 0.961 65 G HN 1.463 nan 8.290 nan 0.000 0.616 66 G N -1.575 106.578 108.800 -1.078 0.000 2.441 66 G HA2 0.684 4.643 3.960 -0.002 0.000 0.294 66 G HA3 0.684 4.643 3.960 -0.002 0.000 0.294 66 G C -2.064 172.224 174.900 -1.020 0.000 1.393 66 G CA -0.595 43.593 45.100 -1.520 0.000 0.796 66 G HN 1.077 nan 8.290 nan 0.000 0.494 67 Y N -0.086 119.829 120.300 -0.643 0.000 2.409 67 Y HA 0.517 5.066 4.550 -0.002 0.000 0.339 67 Y C 1.566 177.262 175.900 -0.341 0.000 1.033 67 Y CA -1.073 56.810 58.100 -0.361 0.000 1.094 67 Y CB 2.137 40.416 38.460 -0.302 0.000 1.210 67 Y HN 0.413 nan 8.280 nan 0.000 0.456 68 M N 0.263 119.803 119.600 -0.100 0.000 2.213 68 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 68 M C 2.048 177.897 176.300 -0.752 0.000 1.062 68 M CA 2.004 57.060 55.300 -0.406 0.000 1.105 68 M CB -0.932 31.436 32.600 -0.386 0.000 1.385 68 M HN 0.834 nan 8.290 nan 0.000 0.417 69 T N -1.743 112.504 114.554 -0.512 0.000 2.720 69 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 69 T C 1.679 176.065 174.700 -0.524 0.000 1.037 69 T CA 1.954 63.621 62.100 -0.721 0.000 1.144 69 T CB -1.037 67.392 68.868 -0.731 0.000 0.864 69 T HN 0.507 nan 8.240 nan 0.000 0.444 70 N N 1.802 120.324 118.700 -0.296 0.000 2.166 70 N HA 0.007 4.746 4.740 -0.002 0.000 0.186 70 N C 2.318 177.769 175.510 -0.098 0.000 1.019 70 N CA 0.913 53.868 53.050 -0.158 0.000 0.856 70 N CB -0.340 38.048 38.487 -0.165 0.000 0.993 70 N HN 0.564 nan 8.380 nan 0.000 0.426 71 A N 0.966 123.683 122.820 -0.172 0.000 1.877 71 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 71 A C 1.668 179.291 177.584 0.066 0.000 1.186 71 A CA 1.187 53.200 52.037 -0.040 0.000 0.620 71 A CB -0.725 18.231 19.000 -0.075 0.000 0.822 71 A HN 0.175 nan 8.150 nan 0.000 0.443 72 F N -0.274 119.685 119.950 0.016 0.000 2.186 72 F HA -0.110 4.416 4.527 -0.002 0.000 0.299 72 F C 2.522 178.376 175.800 0.090 0.000 1.090 72 F CA 1.394 59.419 58.000 0.041 0.000 1.307 72 F CB -1.076 37.926 39.000 0.002 0.000 1.019 72 F HN 0.258 nan 8.300 nan 0.000 0.489 73 Q N -0.426 119.525 119.800 0.251 0.000 2.084 73 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 73 Q C 2.185 178.268 176.000 0.139 0.000 0.978 73 Q CA 1.789 57.727 55.803 0.225 0.000 0.844 73 Q CB -0.837 28.011 28.738 0.183 0.000 0.898 73 Q HN 0.518 nan 8.270 nan 0.000 0.426 74 Y N -0.385 119.938 120.300 0.038 0.000 2.097 74 Y HA -0.242 4.307 4.550 -0.002 0.000 0.282 74 Y C 1.900 177.792 175.900 -0.015 0.000 1.152 74 Y CA 1.926 60.024 58.100 -0.003 0.000 1.136 74 Y CB -0.578 37.870 38.460 -0.021 0.000 0.975 74 Y HN -0.019 nan 8.280 nan 0.000 0.498 75 V N 1.596 121.466 119.914 -0.072 0.000 2.324 75 V HA -0.361 3.757 4.120 -0.002 0.000 0.250 75 V C 2.572 178.549 176.094 -0.195 0.000 1.060 75 V CA 2.320 64.518 62.300 -0.171 0.000 1.042 75 V CB -0.948 30.937 31.823 0.104 0.000 0.650 75 V HN 0.549 nan 8.190 nan 0.000 0.450 76 Q N 1.461 121.221 119.800 -0.068 0.000 1.993 76 Q HA -0.258 4.081 4.340 -0.002 0.000 0.202 76 Q C 2.332 178.266 176.000 -0.110 0.000 0.984 76 Q CA 2.569 58.342 55.803 -0.050 0.000 0.837 76 Q CB -0.243 28.510 28.738 0.026 0.000 0.902 76 Q HN 0.835 nan 8.270 nan 0.000 0.423 77 K N -0.611 119.712 120.400 -0.130 0.000 2.365 77 K HA -0.065 4.253 4.320 -0.002 0.000 0.199 77 K C 1.480 177.951 176.600 -0.215 0.000 1.045 77 K CA 1.383 57.591 56.287 -0.132 0.000 0.962 77 K CB -0.192 32.261 32.500 -0.079 0.000 0.759 77 K HN 0.052 nan 8.250 nan 0.000 0.469 78 N N 1.464 119.915 118.700 -0.414 0.000 2.463 78 N HA -0.030 4.708 4.740 -0.002 0.000 0.181 78 N C -0.474 174.835 175.510 -0.334 0.000 1.078 78 N CA 0.061 52.797 53.050 -0.523 0.000 0.902 78 N CB 0.121 37.910 38.487 -1.163 0.000 0.970 78 N HN 0.159 nan 8.380 nan 0.000 0.451 79 R N -1.334 119.027 120.500 -0.232 0.000 3.525 79 R HA -0.136 4.202 4.340 -0.002 0.000 0.276 79 R C -0.192 176.068 176.300 -0.068 0.000 1.116 79 R CA 0.602 56.636 56.100 -0.109 0.000 0.745 79 R CB -2.306 27.964 30.300 -0.051 0.000 1.185 79 R HN 0.407 nan 8.270 nan 0.000 0.454 80 G N -0.251 108.469 108.800 -0.134 0.000 2.358 80 G HA2 0.366 4.325 3.960 -0.002 0.000 0.303 80 G HA3 0.366 4.325 3.960 -0.002 0.000 0.303 80 G C -1.441 173.444 174.900 -0.024 0.000 1.537 80 G CA -0.558 44.538 45.100 -0.006 0.000 0.928 80 G HN 0.119 nan 8.290 nan 0.000 0.656 81 I N 0.845 121.504 120.570 0.148 0.000 2.533 81 I HA 0.431 4.599 4.170 -0.002 0.000 0.290 81 I C -0.937 175.355 176.117 0.292 0.000 1.056 81 I CA -0.939 60.492 61.300 0.218 0.000 1.057 81 I CB 1.817 39.901 38.000 0.141 0.000 1.240 81 I HN 0.474 nan 8.210 nan 0.000 0.423 82 D N 4.541 125.174 120.400 0.387 0.000 2.360 82 D HA 0.206 4.845 4.640 -0.002 0.000 0.242 82 D C 0.026 176.426 176.300 0.166 0.000 1.184 82 D CA 0.190 54.353 54.000 0.272 0.000 0.930 82 D CB 1.335 42.341 40.800 0.343 0.000 1.161 82 D HN 0.575 nan 8.370 nan 0.000 0.447 83 S N 0.134 115.911 115.700 0.128 0.000 2.632 83 S HA 0.119 4.588 4.470 -0.002 0.000 0.267 83 S C 1.115 175.778 174.600 0.106 0.000 1.276 83 S CA -0.561 57.695 58.200 0.092 0.000 0.998 83 S CB 1.747 64.990 63.200 0.072 0.000 0.953 83 S HN 0.416 nan 8.310 nan 0.000 0.547 84 E N 1.099 121.348 120.200 0.081 0.000 2.038 84 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 84 E C 1.438 178.108 176.600 0.117 0.000 1.000 84 E CA 2.160 58.618 56.400 0.096 0.000 0.803 84 E CB -0.820 28.929 29.700 0.082 0.000 0.750 84 E HN 0.850 nan 8.360 nan 0.000 0.448 85 D N -0.509 119.945 120.400 0.090 0.000 2.133 85 D HA -0.211 4.428 4.640 -0.002 0.000 0.192 85 D C 1.685 178.031 176.300 0.076 0.000 1.001 85 D CA 2.361 56.406 54.000 0.075 0.000 0.844 85 D CB -0.454 40.380 40.800 0.056 0.000 0.944 85 D HN 0.306 nan 8.370 nan 0.000 0.447 86 A N -1.879 120.992 122.820 0.085 0.000 2.119 86 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 86 A C 0.421 178.065 177.584 0.100 0.000 1.152 86 A CA 0.542 52.619 52.037 0.067 0.000 0.708 86 A CB -0.128 18.902 19.000 0.051 0.000 0.805 86 A HN 0.408 nan 8.150 nan 0.000 0.460 87 Y N -0.086 120.233 120.300 0.031 0.000 2.544 87 Y HA 0.389 4.938 4.550 -0.002 0.000 0.347 87 Y C -3.026 172.907 175.900 0.055 0.000 1.089 87 Y CA -3.554 54.570 58.100 0.040 0.000 1.230 87 Y CB 0.789 39.284 38.460 0.058 0.000 1.101 87 Y HN 0.031 nan 8.280 nan 0.000 0.641 88 P HA -0.083 nan 4.420 nan 0.000 0.267 88 P C -1.098 176.356 177.300 0.255 0.000 1.201 88 P CA 0.430 63.656 63.100 0.211 0.000 0.775 88 P CB 0.420 32.196 31.700 0.126 0.000 0.854 89 Y N 3.185 123.542 120.300 0.095 0.000 2.452 89 Y HA 0.264 4.812 4.550 -0.003 0.000 0.348 89 Y C 0.970 176.917 175.900 0.080 0.000 0.985 89 Y CA -0.371 57.773 58.100 0.073 0.000 1.214 89 Y CB 0.274 38.796 38.460 0.103 0.000 1.136 89 Y HN 0.152 nan 8.280 nan 0.000 0.523 90 V N 2.619 122.297 119.914 -0.393 0.000 3.660 90 V HA 0.350 4.468 4.120 -0.002 0.000 0.276 90 V C 1.212 176.986 176.094 -0.534 0.000 1.317 90 V CA 0.312 62.406 62.300 -0.344 0.000 1.097 90 V CB -0.259 31.479 31.823 -0.142 0.000 0.863 90 V HN 1.202 nan 8.190 nan 0.000 0.438 91 G N 1.241 109.389 108.800 -1.087 0.000 2.246 91 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.273 91 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.273 91 G C -0.043 174.715 174.900 -0.237 0.000 1.055 91 G CA 0.660 45.340 45.100 -0.700 0.000 0.851 91 G HN 1.257 nan 8.290 nan 0.000 0.500 92 Q N -1.021 118.673 119.800 -0.176 0.000 2.430 92 Q HA 0.426 4.765 4.340 -0.002 0.000 0.253 92 Q C -0.296 175.683 176.000 -0.035 0.000 0.945 92 Q CA -0.853 54.909 55.803 -0.068 0.000 0.964 92 Q CB 0.805 29.505 28.738 -0.063 0.000 1.460 92 Q HN 0.593 nan 8.270 nan 0.000 0.428 93 E N 3.278 123.479 120.200 0.002 0.000 2.415 93 E HA 0.187 4.535 4.350 -0.002 0.000 0.262 93 E C -0.517 176.095 176.600 0.020 0.000 1.038 93 E CA 0.011 56.424 56.400 0.020 0.000 0.921 93 E CB 0.814 30.535 29.700 0.035 0.000 0.950 93 E HN 0.692 nan 8.360 nan 0.000 0.438 94 E N 1.599 121.823 120.200 0.040 0.000 2.458 94 E HA 0.325 4.674 4.350 -0.002 0.000 0.278 94 E C -0.972 175.666 176.600 0.063 0.000 1.004 94 E CA -1.108 55.318 56.400 0.043 0.000 0.823 94 E CB 0.885 30.613 29.700 0.045 0.000 1.396 94 E HN 0.359 nan 8.360 nan 0.000 0.463 95 S N 0.201 115.934 115.700 0.056 0.000 2.558 95 S HA -0.027 4.442 4.470 -0.002 0.000 0.287 95 S C 0.253 174.921 174.600 0.113 0.000 1.321 95 S CA -0.439 57.800 58.200 0.065 0.000 1.048 95 S CB 0.298 63.526 63.200 0.046 0.000 0.844 95 S HN 0.574 nan 8.310 nan 0.000 0.512 96 c N 5.099 123.771 118.600 0.121 0.000 2.633 96 c HA 0.264 4.833 4.570 -0.002 0.000 0.415 96 c C 0.780 174.995 174.090 0.208 0.000 1.393 96 c CA -0.051 56.395 56.329 0.194 0.000 1.700 96 c CB -1.703 40.903 42.510 0.160 0.000 2.541 96 c HN 0.850 nan 8.230 nan 0.000 0.603 97 M N 6.582 126.353 119.600 0.285 0.000 2.911 97 M HA 0.153 4.631 4.480 -0.002 0.000 0.381 97 M C -0.422 175.936 176.300 0.096 0.000 1.287 97 M CA -0.361 54.977 55.300 0.064 0.000 0.858 97 M CB 0.060 32.554 32.600 -0.175 0.000 1.385 97 M HN 0.821 nan 8.290 nan 0.000 0.504 98 Y N 1.817 122.298 120.300 0.301 0.000 2.712 98 Y HA 0.157 4.706 4.550 -0.002 0.000 0.333 98 Y C -0.224 175.766 175.900 0.151 0.000 1.225 98 Y CA 0.458 58.764 58.100 0.343 0.000 1.499 98 Y CB 0.370 39.028 38.460 0.330 0.000 1.288 98 Y HN 0.320 nan 8.280 nan 0.000 0.575 99 N N 7.030 125.287 118.700 -0.738 0.000 2.399 99 N HA 0.407 5.146 4.740 -0.002 0.000 0.284 99 N C -2.434 172.567 175.510 -0.848 0.000 1.025 99 N CA -2.437 50.244 53.050 -0.614 0.000 0.885 99 N CB 2.237 40.546 38.487 -0.297 0.000 1.339 99 N HN 0.267 nan 8.380 nan 0.000 0.487 100 P HA -0.110 nan 4.420 nan 0.000 0.217 100 P C 0.751 177.965 177.300 -0.143 0.000 1.148 100 P CA 1.356 64.308 63.100 -0.245 0.000 0.828 100 P CB 0.269 31.946 31.700 -0.038 0.000 0.783 101 T N -1.479 112.987 114.554 -0.146 0.000 2.881 101 T HA -0.072 4.277 4.350 -0.002 0.000 0.270 101 T C 1.682 176.344 174.700 -0.064 0.000 1.068 101 T CA 1.693 63.744 62.100 -0.082 0.000 1.131 101 T CB -0.865 67.957 68.868 -0.076 0.000 0.871 101 T HN 0.216 nan 8.240 nan 0.000 0.479 102 G N 0.931 109.675 108.800 -0.094 0.000 3.434 102 G HA2 0.172 4.130 3.960 -0.002 0.000 0.258 102 G HA3 0.172 4.130 3.960 -0.002 0.000 0.258 102 G C 0.173 175.088 174.900 0.025 0.000 1.128 102 G CA -0.490 44.593 45.100 -0.028 0.000 0.792 102 G HN 0.361 nan 8.290 nan 0.000 0.539 103 K N 0.736 121.154 120.400 0.031 0.000 2.412 103 K HA 0.376 4.694 4.320 -0.002 0.000 0.284 103 K C 0.873 177.524 176.600 0.085 0.000 1.046 103 K CA 0.221 56.576 56.287 0.114 0.000 0.999 103 K CB 0.735 33.317 32.500 0.137 0.000 0.941 103 K HN 0.009 nan 8.250 nan 0.000 0.474 104 A N 3.456 126.333 122.820 0.094 0.000 2.469 104 A HA 0.481 4.799 4.320 -0.002 0.000 0.245 104 A C -0.225 177.391 177.584 0.052 0.000 1.221 104 A CA 0.385 52.460 52.037 0.063 0.000 0.946 104 A CB 0.440 19.476 19.000 0.059 0.000 1.049 104 A HN 0.792 nan 8.150 nan 0.000 0.529 105 A N 0.270 123.129 122.820 0.065 0.000 2.569 105 A HA 0.583 4.902 4.320 -0.002 0.000 0.292 105 A C -1.319 176.294 177.584 0.048 0.000 1.032 105 A CA -0.649 51.415 52.037 0.045 0.000 0.669 105 A CB 0.745 19.766 19.000 0.035 0.000 1.290 105 A HN 0.356 nan 8.150 nan 0.000 0.422 106 K N -0.474 119.941 120.400 0.026 0.000 2.466 106 K HA 0.841 5.160 4.320 -0.002 0.000 0.260 106 K C -1.028 175.575 176.600 0.006 0.000 1.011 106 K CA -0.600 55.695 56.287 0.014 0.000 0.871 106 K CB 1.643 34.147 32.500 0.005 0.000 1.404 106 K HN 1.054 nan 8.250 nan 0.000 0.450 107 C N 0.643 119.944 119.300 0.002 0.000 2.634 107 C HA 0.545 5.003 4.460 -0.002 0.000 0.313 107 C C 0.137 175.123 174.990 -0.006 0.000 1.198 107 C CA -0.532 58.488 59.018 0.003 0.000 1.605 107 C CB 0.960 28.731 27.740 0.051 0.000 2.196 107 C HN 0.952 nan 8.230 nan 0.000 0.486 108 R N 3.163 123.653 120.500 -0.016 0.000 2.629 108 R HA 0.452 4.791 4.340 -0.002 0.000 0.386 108 R C 0.620 176.898 176.300 -0.036 0.000 1.071 108 R CA 0.529 56.615 56.100 -0.024 0.000 1.104 108 R CB 0.410 30.692 30.300 -0.029 0.000 1.370 108 R HN 1.159 nan 8.270 nan 0.000 0.574 109 G N 1.481 110.278 108.800 -0.005 0.000 2.318 109 G HA2 -0.125 3.833 3.960 -0.002 0.000 0.367 109 G HA3 -0.125 3.833 3.960 -0.002 0.000 0.367 109 G C -1.571 173.329 174.900 -0.000 0.000 1.260 109 G CA -0.643 44.444 45.100 -0.021 0.000 1.055 109 G HN 0.237 nan 8.290 nan 0.000 0.484 110 Y N -1.886 118.325 120.300 -0.149 0.000 2.656 110 Y HA 0.893 5.442 4.550 -0.002 0.000 0.334 110 Y C -0.509 175.184 175.900 -0.345 0.000 1.179 110 Y CA -1.555 56.373 58.100 -0.286 0.000 1.050 110 Y CB 0.949 39.342 38.460 -0.112 0.000 1.308 110 Y HN 0.771 nan 8.280 nan 0.000 0.456 111 R N 0.991 121.158 120.500 -0.556 0.000 2.750 111 R HA 0.528 4.867 4.340 -0.002 0.000 0.281 111 R C -1.418 174.638 176.300 -0.407 0.000 0.972 111 R CA -1.024 54.733 56.100 -0.572 0.000 0.912 111 R CB 2.632 32.478 30.300 -0.757 0.000 1.187 111 R HN 0.761 nan 8.270 nan 0.000 0.464 112 E N 1.643 121.754 120.200 -0.149 0.000 2.195 112 E HA 0.293 4.642 4.350 -0.002 0.000 0.271 112 E C -0.626 175.975 176.600 0.001 0.000 0.923 112 E CA -0.921 55.462 56.400 -0.029 0.000 0.790 112 E CB 1.900 31.619 29.700 0.030 0.000 1.155 112 E HN 0.205 nan 8.360 nan 0.000 0.402 113 I N 3.431 124.034 120.570 0.056 0.000 2.575 113 I HA 0.114 4.282 4.170 -0.002 0.000 0.285 113 I C -2.144 173.998 176.117 0.042 0.000 1.085 113 I CA -2.164 59.187 61.300 0.085 0.000 1.403 113 I CB 0.156 38.217 38.000 0.101 0.000 1.409 113 I HN 0.291 nan 8.210 nan 0.000 0.557 114 P HA -0.047 nan 4.420 nan 0.000 0.260 114 P C -0.406 176.906 177.300 0.021 0.000 1.185 114 P CA -0.105 63.010 63.100 0.026 0.000 0.763 114 P CB 0.175 31.894 31.700 0.031 0.000 0.776 115 E N 3.281 123.485 120.200 0.008 0.000 2.765 115 E HA -0.009 4.340 4.350 -0.002 0.000 0.256 115 E C 1.179 177.788 176.600 0.014 0.000 0.935 115 E CA 0.909 57.311 56.400 0.004 0.000 0.954 115 E CB -0.536 29.161 29.700 -0.005 0.000 0.908 115 E HN 0.784 nan 8.360 nan 0.000 0.500 116 G N 4.151 112.960 108.800 0.016 0.000 2.166 116 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 116 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 116 G C 0.134 175.062 174.900 0.047 0.000 0.986 116 G CA 0.424 45.542 45.100 0.031 0.000 0.683 116 G HN 0.637 nan 8.290 nan 0.000 0.527 117 N N 0.759 119.487 118.700 0.047 0.000 2.589 117 N HA 0.303 5.041 4.740 -0.002 0.000 0.232 117 N C 1.188 176.753 175.510 0.093 0.000 1.015 117 N CA -0.154 52.933 53.050 0.061 0.000 0.931 117 N CB 0.488 39.005 38.487 0.050 0.000 1.150 117 N HN 0.501 nan 8.380 nan 0.000 0.512 118 E N 1.522 121.803 120.200 0.136 0.000 2.268 118 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 118 E C 0.746 177.481 176.600 0.226 0.000 0.995 118 E CA 0.946 57.502 56.400 0.260 0.000 0.836 118 E CB 0.418 30.321 29.700 0.338 0.000 0.763 118 E HN 0.373 nan 8.360 nan 0.000 0.491 119 K N 0.723 121.186 120.400 0.105 0.000 2.062 119 K HA -0.037 4.281 4.320 -0.002 0.000 0.205 119 K C 1.858 178.498 176.600 0.067 0.000 1.051 119 K CA 1.112 57.426 56.287 0.046 0.000 0.941 119 K CB -0.341 32.169 32.500 0.018 0.000 0.719 119 K HN 0.076 nan 8.250 nan 0.000 0.440 120 A N 0.582 123.451 122.820 0.081 0.000 1.933 120 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 120 A C 2.058 179.712 177.584 0.116 0.000 1.175 120 A CA 1.306 53.395 52.037 0.086 0.000 0.628 120 A CB -0.586 18.461 19.000 0.078 0.000 0.814 120 A HN 0.249 nan 8.150 nan 0.000 0.444 121 L N 0.043 121.347 121.223 0.136 0.000 2.093 121 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 121 L C 2.228 179.254 176.870 0.260 0.000 1.085 121 L CA 2.582 57.499 54.840 0.127 0.000 0.755 121 L CB -0.583 41.449 42.059 -0.045 0.000 0.904 121 L HN 0.466 nan 8.230 nan 0.000 0.435 122 K N -0.643 119.954 120.400 0.327 0.000 2.026 122 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 122 K C 2.271 178.929 176.600 0.096 0.000 1.048 122 K CA 1.487 57.831 56.287 0.094 0.000 0.929 122 K CB -0.108 32.203 32.500 -0.316 0.000 0.713 122 K HN 0.307 nan 8.250 nan 0.000 0.439 123 R N 0.039 120.585 120.500 0.076 0.000 2.081 123 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 123 R C 2.447 178.803 176.300 0.094 0.000 1.131 123 R CA 1.276 57.425 56.100 0.082 0.000 0.960 123 R CB -0.412 29.923 30.300 0.058 0.000 0.856 123 R HN 0.267 nan 8.270 nan 0.000 0.436 124 A N 0.822 123.693 122.820 0.086 0.000 1.865 124 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 124 A C 2.382 179.961 177.584 -0.009 0.000 1.191 124 A CA 1.578 53.607 52.037 -0.014 0.000 0.623 124 A CB -0.703 18.324 19.000 0.044 0.000 0.826 124 A HN 0.125 nan 8.150 nan 0.000 0.444 125 V N -0.098 119.919 119.914 0.170 0.000 2.392 125 V HA -0.283 3.836 4.120 -0.002 0.000 0.249 125 V C 3.001 179.319 176.094 0.373 0.000 1.059 125 V CA 2.008 64.493 62.300 0.309 0.000 1.051 125 V CB -1.290 30.867 31.823 0.556 0.000 0.658 125 V HN 0.651 nan 8.190 nan 0.000 0.455 126 A N 0.052 123.072 122.820 0.332 0.000 1.841 126 A HA -0.203 4.116 4.320 -0.002 0.000 0.214 126 A C 2.331 180.026 177.584 0.185 0.000 1.195 126 A CA 1.947 54.143 52.037 0.264 0.000 0.611 126 A CB -0.481 18.656 19.000 0.229 0.000 0.835 126 A HN 0.441 nan 8.150 nan 0.000 0.443 127 R N -0.652 119.902 120.500 0.089 0.000 2.062 127 R HA -0.028 4.310 4.340 -0.002 0.000 0.231 127 R C 2.050 178.333 176.300 -0.028 0.000 1.136 127 R CA 1.704 57.818 56.100 0.024 0.000 0.948 127 R CB -0.799 29.488 30.300 -0.022 0.000 0.845 127 R HN 0.404 nan 8.270 nan 0.000 0.430 128 V N -1.501 118.316 119.914 -0.162 0.000 2.278 128 V HA 0.312 4.431 4.120 -0.002 0.000 0.238 128 V C 1.376 177.327 176.094 -0.238 0.000 1.039 128 V CA 1.587 63.715 62.300 -0.286 0.000 1.017 128 V CB -0.611 30.778 31.823 -0.723 0.000 0.657 128 V HN 0.627 nan 8.190 nan 0.000 0.462 129 G N -0.645 107.974 108.800 -0.301 0.000 2.347 129 G HA2 0.091 4.050 3.960 -0.002 0.000 0.224 129 G HA3 0.091 4.050 3.960 -0.002 0.000 0.224 129 G C -3.240 171.454 174.900 -0.343 0.000 1.318 129 G CA -0.579 44.084 45.100 -0.728 0.000 1.016 129 G HN 0.207 nan 8.290 nan 0.000 0.469 130 P HA 0.428 nan 4.420 nan 0.000 0.264 130 P C -0.348 176.981 177.300 0.049 0.000 1.193 130 P CA 0.018 63.134 63.100 0.027 0.000 0.763 130 P CB 1.194 32.935 31.700 0.069 0.000 0.810 131 V N 3.673 123.647 119.914 0.099 0.000 2.555 131 V HA 0.260 4.379 4.120 -0.002 0.000 0.302 131 V C 0.292 176.457 176.094 0.117 0.000 1.038 131 V CA -0.455 61.922 62.300 0.129 0.000 0.887 131 V CB 2.030 33.922 31.823 0.116 0.000 0.991 131 V HN 0.405 nan 8.190 nan 0.000 0.434 132 S N 3.255 119.059 115.700 0.174 0.000 2.528 132 S HA 0.568 5.037 4.470 -0.002 0.000 0.277 132 S C -0.192 174.435 174.600 0.045 0.000 1.297 132 S CA -0.419 57.854 58.200 0.122 0.000 1.052 132 S CB 1.102 64.424 63.200 0.203 0.000 0.917 132 S HN 0.863 nan 8.310 nan 0.000 0.492 133 V N 0.153 120.048 119.914 -0.032 0.000 3.078 133 V HA 1.024 5.143 4.120 -0.002 0.000 0.311 133 V C -0.455 175.580 176.094 -0.098 0.000 1.138 133 V CA -1.261 60.991 62.300 -0.079 0.000 1.007 133 V CB 1.541 33.272 31.823 -0.152 0.000 1.045 133 V HN 0.883 nan 8.190 nan 0.000 0.432 134 A N 3.689 126.460 122.820 -0.082 0.000 2.340 134 A HA 1.016 5.334 4.320 -0.002 0.000 0.331 134 A C -0.438 177.098 177.584 -0.080 0.000 1.140 134 A CA -0.524 51.469 52.037 -0.074 0.000 0.801 134 A CB 1.169 20.158 19.000 -0.017 0.000 1.234 134 A HN 1.926 nan 8.150 nan 0.000 0.469 135 I N -2.026 118.491 120.570 -0.089 0.000 3.354 135 I HA 0.622 4.790 4.170 -0.002 0.000 0.316 135 I C -1.369 174.698 176.117 -0.082 0.000 1.182 135 I CA -0.978 60.274 61.300 -0.079 0.000 0.942 135 I CB 2.167 40.105 38.000 -0.103 0.000 1.299 135 I HN 0.424 nan 8.210 nan 0.000 0.473 136 D N 2.107 122.458 120.400 -0.082 0.000 2.412 136 D HA 0.600 5.238 4.640 -0.002 0.000 0.224 136 D C -0.033 176.123 176.300 -0.240 0.000 1.093 136 D CA -0.319 53.625 54.000 -0.094 0.000 0.850 136 D CB 1.623 42.409 40.800 -0.023 0.000 1.046 136 D HN 0.762 nan 8.370 nan 0.000 0.507 137 A N 3.126 125.722 122.820 -0.373 0.000 2.637 137 A HA 0.239 4.558 4.320 -0.002 0.000 0.293 137 A C 1.731 179.111 177.584 -0.338 0.000 1.216 137 A CA -0.312 51.240 52.037 -0.808 0.000 0.956 137 A CB 0.113 18.425 19.000 -1.146 0.000 1.174 137 A HN 0.458 nan 8.150 nan 0.000 0.525 138 S N 0.253 115.865 115.700 -0.147 0.000 2.349 138 S HA -0.059 4.410 4.470 -0.002 0.000 0.216 138 S C 0.700 175.305 174.600 0.008 0.000 1.033 138 S CA 0.613 58.784 58.200 -0.049 0.000 1.021 138 S CB -0.504 62.684 63.200 -0.020 0.000 0.968 138 S HN 0.488 nan 8.310 nan 0.000 0.426 139 L N 2.706 123.961 121.223 0.053 0.000 2.742 139 L HA -0.101 4.237 4.340 -0.002 0.000 0.297 139 L C 1.987 178.913 176.870 0.092 0.000 1.238 139 L CA 0.892 55.795 54.840 0.105 0.000 0.895 139 L CB -0.707 41.467 42.059 0.192 0.000 1.166 139 L HN 0.493 nan 8.230 nan 0.000 0.494 140 T N -2.207 112.361 114.554 0.023 0.000 2.962 140 T HA -0.145 4.204 4.350 -0.002 0.000 0.270 140 T C 1.758 176.136 174.700 -0.538 0.000 1.088 140 T CA 0.916 62.926 62.100 -0.151 0.000 1.127 140 T CB -0.287 68.596 68.868 0.024 0.000 0.883 140 T HN 0.699 nan 8.240 nan 0.000 0.493 141 S N 0.546 116.164 115.700 -0.136 0.000 2.419 141 S HA -0.064 4.404 4.470 -0.002 0.000 0.233 141 S C 1.678 176.357 174.600 0.132 0.000 1.016 141 S CA 0.617 58.817 58.200 -0.000 0.000 0.974 141 S CB -1.034 62.325 63.200 0.265 0.000 0.786 141 S HN 0.578 nan 8.310 nan 0.000 0.492 142 F N 1.824 121.780 119.950 0.010 0.000 2.234 142 F HA 0.107 4.632 4.527 -0.002 0.000 0.296 142 F C 2.649 178.546 175.800 0.162 0.000 1.089 142 F CA 1.112 59.048 58.000 -0.107 0.000 1.343 142 F CB -0.337 38.565 39.000 -0.163 0.000 1.040 142 F HN 0.140 nan 8.300 nan 0.000 0.498 143 Q N 0.505 120.470 119.800 0.275 0.000 2.077 143 Q HA -0.207 4.132 4.340 -0.002 0.000 0.206 143 Q C 0.636 176.904 176.000 0.447 0.000 0.989 143 Q CA 2.176 58.190 55.803 0.351 0.000 0.853 143 Q CB -0.459 28.300 28.738 0.035 0.000 0.907 143 Q HN 0.542 nan 8.270 nan 0.000 0.418 144 F N -1.308 118.871 119.950 0.382 0.000 2.848 144 F HA 0.312 4.840 4.527 0.000 0.000 0.321 144 F C -0.592 175.232 175.800 0.040 0.000 1.281 144 F CA -1.607 56.509 58.000 0.193 0.000 1.209 144 F CB -0.767 38.303 39.000 0.118 0.000 1.152 144 F HN -0.135 nan 8.300 nan 0.000 0.521 145 Y N 1.642 121.869 120.300 -0.122 0.000 2.336 145 Y HA 0.443 4.992 4.550 -0.002 0.000 0.331 145 Y C 1.063 176.712 175.900 -0.417 0.000 1.211 145 Y CA 0.152 58.099 58.100 -0.254 0.000 1.346 145 Y CB 1.512 39.687 38.460 -0.475 0.000 1.271 145 Y HN 0.367 nan 8.280 nan 0.000 0.538 146 S N 2.453 117.450 115.700 -1.172 0.000 2.648 146 S HA 0.300 4.768 4.470 -0.002 0.000 0.270 146 S C -0.709 173.341 174.600 -0.916 0.000 1.082 146 S CA -0.038 57.661 58.200 -0.835 0.000 1.116 146 S CB 0.131 63.088 63.200 -0.405 0.000 1.040 146 S HN 0.734 nan 8.310 nan 0.000 0.572 147 K N -0.355 119.315 120.400 -1.217 0.000 2.711 147 K HA 0.600 4.919 4.320 -0.002 0.000 0.294 147 K C 0.069 176.493 176.600 -0.294 0.000 1.037 147 K CA -0.632 55.307 56.287 -0.580 0.000 0.858 147 K CB 0.431 32.763 32.500 -0.280 0.000 1.521 147 K HN 0.949 nan 8.250 nan 0.000 0.386 148 G N -0.396 108.393 108.800 -0.018 0.000 2.760 148 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.246 148 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.246 148 G C -1.133 173.902 174.900 0.225 0.000 1.359 148 G CA -0.468 44.680 45.100 0.079 0.000 0.861 148 G HN 0.662 nan 8.290 nan 0.000 0.541 149 V N 1.577 121.594 119.914 0.171 0.000 2.304 149 V HA 0.369 4.488 4.120 -0.002 0.000 0.262 149 V C 0.471 176.737 176.094 0.286 0.000 1.061 149 V CA -0.281 62.134 62.300 0.193 0.000 0.872 149 V CB 0.374 32.275 31.823 0.130 0.000 1.077 149 V HN 0.810 nan 8.190 nan 0.000 0.480 150 Y N 6.048 126.488 120.300 0.233 0.000 2.811 150 Y HA 0.252 4.801 4.550 -0.003 0.000 0.334 150 Y C -0.582 175.496 175.900 0.297 0.000 1.247 150 Y CA 0.330 58.571 58.100 0.235 0.000 1.526 150 Y CB 0.144 38.645 38.460 0.068 0.000 1.284 150 Y HN 0.617 nan 8.280 nan 0.000 0.586 151 Y N 5.841 125.767 120.300 -0.623 0.000 2.314 151 Y HA 0.267 4.815 4.550 -0.002 0.000 0.317 151 Y C -2.154 173.459 175.900 -0.479 0.000 1.234 151 Y CA -1.411 56.447 58.100 -0.403 0.000 1.111 151 Y CB 0.963 39.357 38.460 -0.110 0.000 1.283 151 Y HN 0.703 nan 8.280 nan 0.000 0.418 152 D N 5.106 124.818 120.400 -1.146 0.000 2.575 152 D HA 0.183 4.821 4.640 -0.002 0.000 0.250 152 D C 0.451 176.335 176.300 -0.695 0.000 1.279 152 D CA -0.287 53.264 54.000 -0.747 0.000 0.925 152 D CB 1.452 42.029 40.800 -0.372 0.000 1.261 152 D HN 0.835 nan 8.370 nan 0.000 0.567 153 E N 0.853 120.694 120.200 -0.599 0.000 2.339 153 E HA -0.155 4.193 4.350 -0.002 0.000 0.201 153 E C 1.075 177.594 176.600 -0.135 0.000 1.015 153 E CA 1.111 57.341 56.400 -0.283 0.000 0.841 153 E CB -0.004 29.652 29.700 -0.073 0.000 0.754 153 E HN 0.088 nan 8.360 nan 0.000 0.508 154 S N -0.453 115.173 115.700 -0.123 0.000 2.528 154 S HA 0.056 4.524 4.470 -0.002 0.000 0.219 154 S C 0.707 175.295 174.600 -0.020 0.000 0.985 154 S CA -0.280 57.894 58.200 -0.043 0.000 0.914 154 S CB -0.113 63.078 63.200 -0.014 0.000 0.776 154 S HN 0.428 nan 8.310 nan 0.000 0.526 155 c N 3.287 121.865 118.600 -0.038 0.000 2.665 155 c HA 0.182 4.751 4.570 -0.002 0.000 0.416 155 c C 0.666 174.769 174.090 0.021 0.000 1.305 155 c CA -0.221 56.120 56.329 0.020 0.000 1.903 155 c CB -0.594 41.947 42.510 0.051 0.000 2.704 155 c HN 0.483 nan 8.230 nan 0.000 0.629 156 N N 0.653 119.370 118.700 0.028 0.000 2.524 156 N HA 0.203 4.941 4.740 -0.002 0.000 0.261 156 N C 0.688 176.215 175.510 0.028 0.000 0.998 156 N CA -0.073 52.992 53.050 0.026 0.000 0.915 156 N CB 1.413 39.910 38.487 0.017 0.000 1.187 156 N HN 0.685 nan 8.380 nan 0.000 0.507 157 S N 1.659 117.381 115.700 0.038 0.000 2.500 157 S HA -0.085 4.383 4.470 -0.002 0.000 0.239 157 S C 0.612 175.226 174.600 0.023 0.000 0.989 157 S CA 0.785 59.007 58.200 0.037 0.000 0.951 157 S CB 0.049 63.278 63.200 0.048 0.000 0.759 157 S HN 0.491 nan 8.310 nan 0.000 0.523 158 D N 1.496 121.907 120.400 0.020 0.000 2.354 158 D HA 0.131 4.770 4.640 -0.002 0.000 0.209 158 D C 0.181 176.488 176.300 0.012 0.000 1.015 158 D CA 0.307 54.316 54.000 0.014 0.000 0.867 158 D CB -0.239 40.569 40.800 0.014 0.000 0.933 158 D HN 0.431 nan 8.370 nan 0.000 0.520 159 N N 1.075 119.781 118.700 0.010 0.000 2.955 159 N HA 0.134 4.872 4.740 -0.002 0.000 0.242 159 N C -1.140 174.369 175.510 -0.001 0.000 1.123 159 N CA -0.173 52.880 53.050 0.005 0.000 0.949 159 N CB -0.115 38.373 38.487 0.002 0.000 1.214 159 N HN -0.058 nan 8.380 nan 0.000 0.504 160 L N 2.504 123.731 121.223 0.007 0.000 2.265 160 L HA 0.360 4.699 4.340 -0.002 0.000 0.288 160 L C 0.600 177.479 176.870 0.014 0.000 1.058 160 L CA -0.470 54.374 54.840 0.007 0.000 0.809 160 L CB 0.755 42.826 42.059 0.020 0.000 1.179 160 L HN 0.538 nan 8.230 nan 0.000 0.429 161 N N -0.445 118.260 118.700 0.009 0.000 2.113 161 N HA 0.058 4.796 4.740 -0.002 0.000 0.223 161 N C -0.105 175.456 175.510 0.084 0.000 1.310 161 N CA -0.362 52.701 53.050 0.021 0.000 0.896 161 N CB 0.359 38.841 38.487 -0.008 0.000 1.097 161 N HN 0.520 nan 8.380 nan 0.000 0.507 162 H N 0.469 119.497 119.070 -0.070 0.000 2.768 162 H HA 0.813 5.368 4.556 -0.002 0.000 0.371 162 H C -1.643 173.648 175.328 -0.061 0.000 1.151 162 H CA -1.257 54.749 56.048 -0.070 0.000 1.165 162 H CB 1.868 31.530 29.762 -0.166 0.000 1.722 162 H HN 0.211 nan 8.280 nan 0.000 0.543 163 A N 4.151 126.829 122.820 -0.237 0.000 2.318 163 A HA 0.696 5.015 4.320 -0.002 0.000 0.317 163 A C -0.979 176.284 177.584 -0.536 0.000 1.159 163 A CA -0.312 51.564 52.037 -0.268 0.000 0.799 163 A CB 0.837 19.834 19.000 -0.003 0.000 1.194 163 A HN 0.552 nan 8.150 nan 0.000 0.479 164 V N 2.783 122.449 119.914 -0.413 0.000 3.076 164 V HA 0.813 4.932 4.120 -0.002 0.000 0.311 164 V C -1.754 174.246 176.094 -0.156 0.000 1.346 164 V CA -0.692 61.395 62.300 -0.356 0.000 1.056 164 V CB 2.188 33.745 31.823 -0.443 0.000 1.093 164 V HN 1.029 nan 8.190 nan 0.000 0.468 165 L N 1.893 123.054 121.223 -0.104 0.000 2.362 165 L HA 0.917 5.256 4.340 -0.002 0.000 0.275 165 L C -0.194 176.700 176.870 0.042 0.000 0.998 165 L CA 0.005 54.839 54.840 -0.010 0.000 0.820 165 L CB 1.490 43.563 42.059 0.024 0.000 1.270 165 L HN 0.838 nan 8.230 nan 0.000 0.415 166 A N 4.508 127.370 122.820 0.069 0.000 2.260 166 A HA 0.558 4.877 4.320 -0.002 0.000 0.312 166 A C 0.222 177.945 177.584 0.232 0.000 1.321 166 A CA -0.413 51.709 52.037 0.142 0.000 0.928 166 A CB 0.609 19.634 19.000 0.043 0.000 1.158 166 A HN 0.631 nan 8.150 nan 0.000 0.542 167 V N 2.296 122.388 119.914 0.296 0.000 3.578 167 V HA 0.470 4.589 4.120 -0.002 0.000 0.290 167 V C 1.102 177.399 176.094 0.340 0.000 1.376 167 V CA 0.904 63.409 62.300 0.342 0.000 1.083 167 V CB -0.658 31.373 31.823 0.348 0.000 0.911 167 V HN 1.251 nan 8.190 nan 0.000 0.433 168 G N -0.163 108.829 108.800 0.320 0.000 2.320 168 G HA2 0.495 4.453 3.960 -0.002 0.000 0.296 168 G HA3 0.495 4.453 3.960 -0.002 0.000 0.296 168 G C -1.905 173.156 174.900 0.269 0.000 1.306 168 G CA -0.118 45.065 45.100 0.139 0.000 0.836 168 G HN 0.302 nan 8.290 nan 0.000 0.517 169 Y N -2.177 118.129 120.300 0.009 0.000 2.604 169 Y HA 0.873 5.422 4.550 -0.003 0.000 0.331 169 Y C 0.214 175.859 175.900 -0.427 0.000 1.158 169 Y CA -0.542 57.403 58.100 -0.257 0.000 1.056 169 Y CB 1.204 39.415 38.460 -0.415 0.000 1.330 169 Y HN 1.865 nan 8.280 nan 0.000 0.457 170 G N 1.034 109.479 108.800 -0.593 0.000 2.529 170 G HA2 0.581 4.540 3.960 -0.002 0.000 0.238 170 G HA3 0.581 4.540 3.960 -0.002 0.000 0.238 170 G C -2.256 172.371 174.900 -0.454 0.000 1.207 170 G CA -0.572 44.267 45.100 -0.434 0.000 0.928 170 G HN 0.627 nan 8.290 nan 0.000 0.495 171 I N -0.038 120.485 120.570 -0.077 0.000 2.865 171 I HA 0.614 4.783 4.170 -0.002 0.000 0.302 171 I C 0.316 176.562 176.117 0.215 0.000 1.140 171 I CA -0.475 60.880 61.300 0.091 0.000 1.021 171 I CB 2.411 40.417 38.000 0.010 0.000 1.233 171 I HN 0.756 nan 8.210 nan 0.000 0.427 172 Q N 1.327 121.229 119.800 0.170 0.000 3.016 172 Q HA 0.395 4.733 4.340 -0.002 0.000 0.209 172 Q C -0.213 175.811 176.000 0.041 0.000 1.139 172 Q CA -0.520 55.333 55.803 0.083 0.000 0.342 172 Q CB 0.505 29.258 28.738 0.025 0.000 5.522 172 Q HN 0.314 nan 8.270 nan 0.000 0.305 173 K N 0.940 121.356 120.400 0.027 0.000 3.319 173 K HA 0.177 4.496 4.320 -0.002 0.000 0.296 173 K C -0.040 176.568 176.600 0.013 0.000 0.916 173 K CA 0.859 57.155 56.287 0.015 0.000 1.103 173 K CB -0.641 31.866 32.500 0.011 0.000 1.142 173 K HN 0.703 nan 8.250 nan 0.000 0.416 174 G N 0.359 109.169 108.800 0.016 0.000 2.147 174 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.244 174 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.244 174 G C -0.435 174.468 174.900 0.005 0.000 1.005 174 G CA -0.281 44.822 45.100 0.005 0.000 0.713 174 G HN 0.540 nan 8.290 nan 0.000 0.515 175 N N 0.487 119.206 118.700 0.032 0.000 2.476 175 N HA 0.368 5.106 4.740 -0.002 0.000 0.257 175 N C 0.050 175.610 175.510 0.083 0.000 0.970 175 N CA -0.705 52.370 53.050 0.041 0.000 0.938 175 N CB 1.006 39.527 38.487 0.057 0.000 1.144 175 N HN 0.175 nan 8.380 nan 0.000 0.500 176 K N 2.805 123.206 120.400 0.002 0.000 2.382 176 K HA 0.076 4.394 4.320 -0.002 0.000 0.275 176 K C -0.059 176.524 176.600 -0.029 0.000 1.009 176 K CA 0.161 56.403 56.287 -0.075 0.000 0.970 176 K CB 0.302 32.706 32.500 -0.161 0.000 0.934 176 K HN 0.667 nan 8.250 nan 0.000 0.479 177 H N -0.047 118.933 119.070 -0.150 0.000 2.947 177 H HA 0.358 4.913 4.556 -0.002 0.000 0.290 177 H C -1.402 173.811 175.328 -0.191 0.000 1.430 177 H CA -1.104 54.886 56.048 -0.097 0.000 1.189 177 H CB 0.717 30.512 29.762 0.054 0.000 1.875 177 H HN 0.562 nan 8.280 nan 0.000 0.568 178 W N 0.556 122.040 121.300 0.307 0.000 2.702 178 W HA 0.563 5.221 4.660 -0.003 0.000 0.331 178 W C -0.360 176.372 176.519 0.355 0.000 1.049 178 W CA -0.872 56.626 57.345 0.255 0.000 1.230 178 W CB 1.828 31.405 29.460 0.195 0.000 1.408 178 W HN 0.302 nan 8.180 nan 0.000 0.492 179 I N 5.691 126.599 120.570 0.563 0.000 2.291 179 I HA 0.156 4.324 4.170 -0.002 0.000 0.292 179 I C -0.318 176.029 176.117 0.382 0.000 1.064 179 I CA -0.500 61.057 61.300 0.428 0.000 1.269 179 I CB -0.026 38.166 38.000 0.320 0.000 1.418 179 I HN 0.127 nan 8.210 nan 0.000 0.485 180 I N 6.875 127.635 120.570 0.317 0.000 2.321 180 I HA 0.208 4.377 4.170 -0.002 0.000 0.291 180 I C 0.325 176.501 176.117 0.098 0.000 0.998 180 I CA -0.561 60.852 61.300 0.189 0.000 1.227 180 I CB 1.371 39.436 38.000 0.107 0.000 1.368 180 I HN 0.564 nan 8.210 nan 0.000 0.466 181 K N 5.933 126.304 120.400 -0.048 0.000 2.263 181 K HA 0.189 4.508 4.320 -0.002 0.000 0.282 181 K C -0.094 176.299 176.600 -0.345 0.000 1.089 181 K CA -0.362 55.653 56.287 -0.453 0.000 0.907 181 K CB 0.528 32.815 32.500 -0.356 0.000 1.148 181 K HN 0.493 nan 8.250 nan 0.000 0.470 182 N N 1.135 119.624 118.700 -0.352 0.000 2.413 182 N HA 0.119 4.857 4.740 -0.002 0.000 0.266 182 N C -0.547 174.736 175.510 -0.380 0.000 1.238 182 N CA -0.384 52.422 53.050 -0.406 0.000 0.972 182 N CB 1.273 39.403 38.487 -0.595 0.000 1.210 182 N HN 0.532 nan 8.380 nan 0.000 0.547 183 S N -0.017 115.421 115.700 -0.436 0.000 2.558 183 S HA 0.285 4.753 4.470 -0.002 0.000 0.238 183 S C -0.787 173.744 174.600 -0.114 0.000 1.183 183 S CA -0.728 57.274 58.200 -0.330 0.000 1.185 183 S CB -0.560 62.375 63.200 -0.441 0.000 1.003 183 S HN 0.515 nan 8.310 nan 0.000 0.478 184 W N 2.036 123.202 121.300 -0.223 0.000 2.616 184 W HA 0.638 5.296 4.660 -0.003 0.000 0.419 184 W C 0.978 177.476 176.519 -0.036 0.000 0.835 184 W CA -0.730 56.502 57.345 -0.189 0.000 2.483 184 W CB -0.428 28.831 29.460 -0.336 0.000 1.289 184 W HN 0.791 nan 8.180 nan 0.000 0.755 185 G N 0.707 109.583 108.800 0.126 0.000 2.731 185 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.686 185 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.686 185 G C 0.673 175.677 174.900 0.173 0.000 1.395 185 G CA -0.401 44.770 45.100 0.120 0.000 0.870 185 G HN 0.276 nan 8.290 nan 0.000 0.591 186 E N 0.179 120.457 120.200 0.131 0.000 2.265 186 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 186 E C 2.190 178.891 176.600 0.167 0.000 0.996 186 E CA 0.964 57.453 56.400 0.148 0.000 0.832 186 E CB -0.000 29.771 29.700 0.119 0.000 0.756 186 E HN 0.588 nan 8.360 nan 0.000 0.491 187 N N -0.193 118.610 118.700 0.171 0.000 2.120 187 N HA -0.148 4.590 4.740 -0.002 0.000 0.188 187 N C 0.509 176.140 175.510 0.201 0.000 1.024 187 N CA 0.196 53.340 53.050 0.158 0.000 0.852 187 N CB 0.083 38.658 38.487 0.145 0.000 1.003 187 N HN 0.093 nan 8.380 nan 0.000 0.424 188 W N 1.707 123.083 121.300 0.127 0.000 2.112 188 W HA 0.285 4.944 4.660 -0.002 0.000 0.349 188 W C 1.082 177.687 176.519 0.143 0.000 1.289 188 W CA 0.974 58.420 57.345 0.168 0.000 1.256 188 W CB -0.044 29.583 29.460 0.278 0.000 1.148 188 W HN 0.354 nan 8.180 nan 0.000 0.590 189 G N 3.190 111.277 108.800 -1.190 0.000 2.625 189 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.311 189 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.311 189 G C 0.044 174.769 174.900 -0.292 0.000 1.324 189 G CA 0.117 44.635 45.100 -0.969 0.000 0.918 189 G HN 0.982 nan 8.290 nan 0.000 0.556 190 N N 1.176 119.821 118.700 -0.092 0.000 2.454 190 N HA 0.062 4.800 4.740 -0.002 0.000 0.285 190 N C 0.871 176.451 175.510 0.116 0.000 1.233 190 N CA 0.945 53.998 53.050 0.004 0.000 1.036 190 N CB -0.681 37.842 38.487 0.058 0.000 1.423 190 N HN 0.763 nan 8.380 nan 0.000 0.495 191 K N 1.830 122.289 120.400 0.098 0.000 3.117 191 K HA -0.240 4.078 4.320 -0.002 0.000 0.269 191 K C 0.725 177.495 176.600 0.283 0.000 1.098 191 K CA 0.790 57.182 56.287 0.175 0.000 0.785 191 K CB -1.465 31.134 32.500 0.165 0.000 1.242 191 K HN 0.864 nan 8.250 nan 0.000 0.491 192 G N -1.959 106.995 108.800 0.257 0.000 2.268 192 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.240 192 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.240 192 G C -0.060 174.938 174.900 0.163 0.000 1.010 192 G CA 0.419 45.667 45.100 0.247 0.000 0.618 192 G HN 0.270 nan 8.290 nan 0.000 0.516 193 Y N 0.046 120.445 120.300 0.166 0.000 2.392 193 Y HA 0.816 5.365 4.550 -0.003 0.000 0.323 193 Y C 0.707 176.652 175.900 0.075 0.000 1.291 193 Y CA -0.421 57.758 58.100 0.130 0.000 1.345 193 Y CB 1.255 39.769 38.460 0.090 0.000 1.320 193 Y HN 0.359 nan 8.280 nan 0.000 0.518 194 I N 1.052 121.704 120.570 0.136 0.000 2.743 194 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 194 I C -2.200 173.830 176.117 -0.144 0.000 1.343 194 I CA -0.863 60.248 61.300 -0.315 0.000 1.038 194 I CB 1.304 38.868 38.000 -0.725 0.000 1.311 194 I HN 0.319 nan 8.210 nan 0.000 0.426 195 L N 7.448 128.571 121.223 -0.166 0.000 2.264 195 L HA 0.536 4.875 4.340 -0.002 0.000 0.289 195 L C -0.223 176.716 176.870 0.116 0.000 1.044 195 L CA 0.203 55.062 54.840 0.033 0.000 0.807 195 L CB 1.258 43.233 42.059 -0.141 0.000 1.192 195 L HN 0.549 nan 8.230 nan 0.000 0.425 196 M N 2.131 121.913 119.600 0.302 0.000 2.578 196 M HA 0.646 5.125 4.480 -0.002 0.000 0.321 196 M C 0.245 176.818 176.300 0.455 0.000 1.182 196 M CA -0.828 54.713 55.300 0.402 0.000 0.965 196 M CB 1.811 34.656 32.600 0.409 0.000 1.694 196 M HN 0.648 nan 8.290 nan 0.000 0.461 197 A N 2.494 125.566 122.820 0.420 0.000 2.566 197 A HA 0.180 4.499 4.320 -0.002 0.000 0.245 197 A C -0.108 177.660 177.584 0.306 0.000 1.056 197 A CA 0.465 52.689 52.037 0.313 0.000 0.757 197 A CB -0.045 19.150 19.000 0.324 0.000 0.979 197 A HN 0.875 nan 8.150 nan 0.000 0.508 198 R N 2.137 122.685 120.500 0.080 0.000 2.664 198 R HA 0.385 4.723 4.340 -0.002 0.000 0.286 198 R C 0.368 176.646 176.300 -0.036 0.000 0.967 198 R CA -0.191 55.863 56.100 -0.076 0.000 0.933 198 R CB 0.424 30.332 30.300 -0.653 0.000 1.146 198 R HN 0.958 nan 8.270 nan 0.000 0.468 199 N N 1.677 120.396 118.700 0.033 0.000 2.693 199 N HA -0.222 4.516 4.740 -0.002 0.000 0.249 199 N C -0.829 174.690 175.510 0.014 0.000 1.119 199 N CA 0.722 53.779 53.050 0.012 0.000 0.717 199 N CB -0.433 38.017 38.487 -0.063 0.000 1.071 199 N HN 0.521 nan 8.380 nan 0.000 0.555 200 K N 1.046 121.479 120.400 0.054 0.000 3.129 200 K HA 0.155 4.474 4.320 -0.002 0.000 0.224 200 K C -0.118 176.543 176.600 0.101 0.000 1.249 200 K CA -0.343 55.956 56.287 0.021 0.000 1.177 200 K CB 0.168 32.638 32.500 -0.051 0.000 1.393 200 K HN 0.191 nan 8.250 nan 0.000 0.459 201 N N 1.704 120.456 118.700 0.087 0.000 2.754 201 N HA -0.240 4.498 4.740 -0.002 0.000 0.248 201 N C -0.796 174.787 175.510 0.122 0.000 1.093 201 N CA 1.017 54.124 53.050 0.096 0.000 0.699 201 N CB -1.532 37.011 38.487 0.093 0.000 1.016 201 N HN 0.655 nan 8.380 nan 0.000 0.552 202 N N -1.469 117.319 118.700 0.146 0.000 2.681 202 N HA -0.211 4.527 4.740 -0.002 0.000 0.259 202 N C -0.133 175.476 175.510 0.165 0.000 1.066 202 N CA 0.990 54.133 53.050 0.154 0.000 0.717 202 N CB -0.935 37.614 38.487 0.104 0.000 0.885 202 N HN 0.618 nan 8.380 nan 0.000 0.547 203 A N 1.107 124.065 122.820 0.229 0.000 2.524 203 A HA 0.390 4.708 4.320 -0.002 0.000 0.250 203 A C 1.749 179.458 177.584 0.207 0.000 1.078 203 A CA 0.479 52.670 52.037 0.257 0.000 0.761 203 A CB -0.172 19.067 19.000 0.400 0.000 1.012 203 A HN 1.403 nan 8.150 nan 0.000 0.500 204 c N 0.806 119.497 118.600 0.152 0.000 4.326 204 c HA -0.158 4.411 4.570 -0.002 0.000 0.284 204 c C 1.676 175.807 174.090 0.068 0.000 1.419 204 c CA 0.747 57.145 56.329 0.115 0.000 1.920 204 c CB -2.327 40.286 42.510 0.172 0.000 1.306 204 c HN 2.828 nan 8.230 nan 0.000 0.786 205 G N -0.215 108.626 108.800 0.068 0.000 2.249 205 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.273 205 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.273 205 G C 0.532 175.433 174.900 0.002 0.000 1.036 205 G CA 0.579 45.700 45.100 0.035 0.000 0.824 205 G HN 1.223 nan 8.290 nan 0.000 0.504 206 I N -0.008 120.564 120.570 0.003 0.000 2.300 206 I HA 0.019 4.188 4.170 -0.002 0.000 0.252 206 I C 2.301 178.320 176.117 -0.163 0.000 1.119 206 I CA 2.738 63.978 61.300 -0.101 0.000 1.384 206 I CB 0.048 37.955 38.000 -0.154 0.000 1.062 206 I HN 0.660 nan 8.210 nan 0.000 0.426 207 A N -0.733 122.035 122.820 -0.086 0.000 2.574 207 A HA 0.294 4.612 4.320 -0.002 0.000 0.283 207 A C 1.324 178.889 177.584 -0.032 0.000 1.270 207 A CA -0.205 51.786 52.037 -0.077 0.000 0.945 207 A CB -0.570 18.414 19.000 -0.027 0.000 1.127 207 A HN 0.368 nan 8.150 nan 0.000 0.522 208 N N -0.589 118.093 118.700 -0.029 0.000 2.392 208 N HA 0.138 4.876 4.740 -0.002 0.000 0.177 208 N C -0.173 175.317 175.510 -0.033 0.000 1.066 208 N CA 0.673 53.711 53.050 -0.020 0.000 0.895 208 N CB 0.471 38.952 38.487 -0.010 0.000 0.988 208 N HN 0.370 nan 8.380 nan 0.000 0.457 209 L N 0.039 121.238 121.223 -0.041 0.000 2.481 209 L HA 0.505 4.844 4.340 -0.002 0.000 0.263 209 L C -1.139 175.710 176.870 -0.035 0.000 1.537 209 L CA -0.290 54.520 54.840 -0.050 0.000 0.741 209 L CB 0.336 42.361 42.059 -0.057 0.000 0.974 209 L HN -0.123 nan 8.230 nan 0.000 0.519 210 A N 0.828 123.637 122.820 -0.018 0.000 2.306 210 A HA 0.979 5.298 4.320 -0.002 0.000 0.330 210 A C -0.160 177.466 177.584 0.070 0.000 1.146 210 A CA 0.313 52.357 52.037 0.013 0.000 0.827 210 A CB 1.202 20.194 19.000 -0.014 0.000 1.178 210 A HN 0.704 nan 8.150 nan 0.000 0.490 211 S N -0.323 115.463 115.700 0.144 0.000 2.595 211 S HA 0.798 5.267 4.470 -0.002 0.000 0.270 211 S C -0.931 173.850 174.600 0.301 0.000 1.145 211 S CA -0.656 57.645 58.200 0.168 0.000 0.825 211 S CB 0.722 64.022 63.200 0.167 0.000 1.107 211 S HN 1.788 nan 8.310 nan 0.000 0.461 212 F N -1.355 118.647 119.950 0.087 0.000 2.601 212 F HA 0.928 5.453 4.527 -0.002 0.000 0.309 212 F C -3.201 172.356 175.800 -0.405 0.000 1.089 212 F CA -2.337 55.591 58.000 -0.121 0.000 0.940 212 F CB 1.419 40.376 39.000 -0.072 0.000 1.273 212 F HN 0.492 nan 8.300 nan 0.000 0.450 213 P HA 0.283 nan 4.420 nan 0.000 0.279 213 P C -1.496 175.703 177.300 -0.168 0.000 1.252 213 P CA -0.481 62.192 63.100 -0.712 0.000 0.811 213 P CB 1.915 33.033 31.700 -0.970 0.000 1.035 214 K N 1.813 122.139 120.400 -0.124 0.000 2.110 214 K HA 0.660 4.979 4.320 -0.002 0.000 0.263 214 K C 0.109 176.685 176.600 -0.040 0.000 0.975 214 K CA -0.574 55.698 56.287 -0.025 0.000 0.895 214 K CB 1.497 33.971 32.500 -0.043 0.000 1.060 214 K HN 0.530 nan 8.250 nan 0.000 0.448 215 M N 0.000 119.588 119.600 -0.021 0.000 2.572 215 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 215 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 215 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411