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 1idp_1_A DATA FIRST_RESID 9 DATA SEQUENCE DEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.331 176.300 0.052 0.000 2.045 9 D CA 0.000 54.028 54.000 0.047 0.000 0.868 9 D CB 0.000 40.830 40.800 0.051 0.000 0.688 10 E N 0.799 121.027 120.200 0.046 0.000 2.263 10 E HA 0.564 4.945 4.350 0.052 0.000 0.264 10 E C -0.118 176.500 176.600 0.030 0.000 0.923 10 E CA -1.083 55.342 56.400 0.041 0.000 0.802 10 E CB 2.077 31.797 29.700 0.033 0.000 1.228 10 E HN 0.480 nan 8.360 nan 0.000 0.417 11 I N -1.161 119.407 120.570 -0.002 0.000 2.938 11 I HA 0.175 4.376 4.170 0.052 0.000 0.285 11 I C 0.577 176.678 176.117 -0.026 0.000 1.182 11 I CA -0.512 60.756 61.300 -0.052 0.000 1.388 11 I CB 0.459 38.327 38.000 -0.220 0.000 1.390 11 I HN 0.441 nan 8.210 nan 0.000 0.600 12 T N 1.345 115.895 114.554 -0.006 0.000 2.847 12 T HA 0.241 4.622 4.350 0.052 0.000 0.279 12 T C 0.580 175.305 174.700 0.042 0.000 0.984 12 T CA -0.366 61.757 62.100 0.038 0.000 0.988 12 T CB 1.092 70.000 68.868 0.066 0.000 1.040 12 T HN 0.661 nan 8.240 nan 0.000 0.528 13 F N 1.207 121.138 119.950 -0.031 0.000 2.171 13 F HA -0.023 4.533 4.527 0.049 0.000 0.300 13 F C 2.568 178.391 175.800 0.038 0.000 1.090 13 F CA 1.686 59.680 58.000 -0.009 0.000 1.293 13 F CB -0.915 38.073 39.000 -0.020 0.000 1.013 13 F HN 0.616 nan 8.300 nan 0.000 0.486 14 S N 0.271 115.929 115.700 -0.069 0.000 2.370 14 S HA -0.216 4.285 4.470 0.052 0.000 0.226 14 S C 1.644 176.165 174.600 -0.133 0.000 1.033 14 S CA 1.474 59.599 58.200 -0.125 0.000 1.011 14 S CB -0.500 62.708 63.200 0.013 0.000 0.852 14 S HN 0.455 nan 8.310 nan 0.000 0.457 15 D N 0.335 120.689 120.400 -0.075 0.000 2.092 15 D HA -0.130 4.541 4.640 0.052 0.000 0.193 15 D C 1.681 177.679 176.300 -0.505 0.000 0.994 15 D CA 1.196 55.102 54.000 -0.156 0.000 0.828 15 D CB -0.556 40.126 40.800 -0.197 0.000 0.963 15 D HN 0.498 nan 8.370 nan 0.000 0.450 16 Y N 1.689 121.609 120.300 -0.634 0.000 2.151 16 Y HA -0.239 4.339 4.550 0.048 0.000 0.284 16 Y C 2.273 177.819 175.900 -0.590 0.000 1.166 16 Y CA 1.436 59.085 58.100 -0.751 0.000 1.163 16 Y CB -0.488 37.644 38.460 -0.546 0.000 0.974 16 Y HN -0.066 nan 8.280 nan 0.000 0.511 17 L N -0.544 120.314 121.223 -0.608 0.000 2.012 17 L HA -0.212 4.159 4.340 0.052 0.000 0.210 17 L C 2.732 179.385 176.870 -0.362 0.000 1.073 17 L CA 1.490 56.023 54.840 -0.512 0.000 0.748 17 L CB -1.252 40.543 42.059 -0.440 0.000 0.891 17 L HN 0.438 nan 8.230 nan 0.000 0.431 18 G N -0.327 108.321 108.800 -0.252 0.000 2.403 18 G HA2 -0.137 3.854 3.960 0.052 0.000 0.216 18 G HA3 -0.137 3.854 3.960 0.052 0.000 0.216 18 G C 1.642 176.440 174.900 -0.170 0.000 1.154 18 G CA 0.268 45.322 45.100 -0.078 0.000 0.784 18 G HN 0.195 nan 8.290 nan 0.000 0.538 19 L N 0.004 120.927 121.223 -0.501 0.000 2.017 19 L HA -0.073 4.298 4.340 0.052 0.000 0.208 19 L C 3.027 179.653 176.870 -0.408 0.000 1.073 19 L CA 0.765 55.192 54.840 -0.689 0.000 0.745 19 L CB -0.327 40.970 42.059 -1.270 0.000 0.894 19 L HN 0.111 nan 8.230 nan 0.000 0.432 20 M N -0.745 118.580 119.600 -0.460 0.000 2.159 20 M HA -0.154 4.357 4.480 0.052 0.000 0.263 20 M C 2.398 178.653 176.300 -0.075 0.000 1.063 20 M CA 1.794 56.943 55.300 -0.251 0.000 1.110 20 M CB -1.507 30.817 32.600 -0.460 0.000 1.374 20 M HN 0.219 nan 8.290 nan 0.000 0.411 21 T N -0.047 114.445 114.554 -0.103 0.000 2.720 21 T HA -0.193 4.188 4.350 0.052 0.000 0.268 21 T C 2.041 176.812 174.700 0.118 0.000 1.037 21 T CA 1.661 63.764 62.100 0.006 0.000 1.144 21 T CB -0.651 68.208 68.868 -0.016 0.000 0.864 21 T HN 0.528 nan 8.240 nan 0.000 0.444 22 C N 0.714 120.078 119.300 0.106 0.000 2.436 22 C HA -0.003 4.488 4.460 0.052 0.000 0.277 22 C C 2.796 177.962 174.990 0.293 0.000 1.241 22 C CA 0.850 60.002 59.018 0.223 0.000 1.721 22 C CB -1.228 26.671 27.740 0.264 0.000 2.043 22 C HN 0.392 nan 8.230 nan 0.000 0.472 23 V N -0.324 119.746 119.914 0.259 0.000 2.548 23 V HA -0.113 4.038 4.120 0.052 0.000 0.249 23 V C 2.001 178.246 176.094 0.252 0.000 1.055 23 V CA 2.228 64.694 62.300 0.275 0.000 1.065 23 V CB -0.900 30.996 31.823 0.122 0.000 0.681 23 V HN 0.752 nan 8.190 nan 0.000 0.462 24 Y N 1.066 121.420 120.300 0.091 0.000 2.163 24 Y HA -0.150 4.430 4.550 0.050 0.000 0.288 24 Y C 2.516 178.447 175.900 0.052 0.000 1.136 24 Y CA 2.208 60.339 58.100 0.052 0.000 1.147 24 Y CB -0.055 38.411 38.460 0.009 0.000 0.987 24 Y HN 0.290 nan 8.280 nan 0.000 0.509 25 E N -0.568 119.781 120.200 0.248 0.000 2.106 25 E HA -0.242 4.139 4.350 0.052 0.000 0.192 25 E C 1.887 178.502 176.600 0.025 0.000 0.984 25 E CA 1.245 57.732 56.400 0.146 0.000 0.806 25 E CB -0.962 28.852 29.700 0.191 0.000 0.750 25 E HN 0.755 nan 8.360 nan 0.000 0.458 26 W N 1.974 123.174 121.300 -0.166 0.000 2.332 26 W HA -0.244 4.452 4.660 0.059 0.000 0.321 26 W C 2.409 178.596 176.519 -0.553 0.000 1.219 26 W CA 2.732 59.838 57.345 -0.399 0.000 1.277 26 W CB -0.534 28.567 29.460 -0.599 0.000 1.161 26 W HN 0.031 nan 8.180 nan 0.000 0.476 27 A N -0.094 122.407 122.820 -0.532 0.000 1.877 27 A HA -0.243 4.108 4.320 0.052 0.000 0.216 27 A C 1.725 178.991 177.584 -0.529 0.000 1.186 27 A CA 2.303 53.876 52.037 -0.774 0.000 0.620 27 A CB -1.261 17.572 19.000 -0.278 0.000 0.822 27 A HN 0.400 nan 8.150 nan 0.000 0.443 28 D N -0.895 119.235 120.400 -0.450 0.000 2.224 28 D HA -0.030 4.641 4.640 0.052 0.000 0.205 28 D C 2.180 178.330 176.300 -0.250 0.000 0.965 28 D CA 1.266 55.056 54.000 -0.350 0.000 0.852 28 D CB 0.076 40.630 40.800 -0.409 0.000 0.947 28 D HN 0.362 nan 8.370 nan 0.000 0.494 29 S N -0.676 114.880 115.700 -0.240 0.000 2.368 29 S HA -0.134 4.367 4.470 0.052 0.000 0.224 29 S C 1.577 176.018 174.600 -0.265 0.000 1.029 29 S CA 0.476 58.548 58.200 -0.214 0.000 0.988 29 S CB -0.347 62.802 63.200 -0.085 0.000 0.838 29 S HN 0.307 nan 8.310 nan 0.000 0.462 30 Y N 2.466 122.488 120.300 -0.464 0.000 2.081 30 Y HA -0.172 4.409 4.550 0.052 0.000 0.280 30 Y C 2.357 178.058 175.900 -0.332 0.000 1.163 30 Y CA 0.849 58.692 58.100 -0.427 0.000 1.135 30 Y CB -0.902 37.055 38.460 -0.837 0.000 0.970 30 Y HN 0.238 nan 8.280 nan 0.000 0.498 31 D N -1.171 119.167 120.400 -0.105 0.000 2.183 31 D HA -0.088 4.583 4.640 0.052 0.000 0.203 31 D C 2.030 178.254 176.300 -0.127 0.000 0.969 31 D CA 1.544 55.513 54.000 -0.053 0.000 0.842 31 D CB -0.396 40.389 40.800 -0.026 0.000 0.957 31 D HN 0.384 nan 8.370 nan 0.000 0.484 32 S N -0.127 115.448 115.700 -0.208 0.000 2.605 32 S HA 0.074 4.575 4.470 0.052 0.000 0.217 32 S C 0.633 174.997 174.600 -0.393 0.000 0.958 32 S CA -0.337 57.725 58.200 -0.231 0.000 0.919 32 S CB -0.123 62.963 63.200 -0.190 0.000 0.780 32 S HN 0.106 nan 8.310 nan 0.000 0.507 33 K N 1.083 121.124 120.400 -0.599 0.000 3.012 33 K HA -0.169 4.182 4.320 0.052 0.000 0.259 33 K C -0.849 174.838 176.600 -1.522 0.000 0.989 33 K CA 0.880 56.459 56.287 -1.180 0.000 0.728 33 K CB -1.552 30.649 32.500 -0.500 0.000 1.260 33 K HN 0.463 nan 8.250 nan 0.000 0.480 34 D N -0.164 119.581 120.400 -1.090 0.000 2.479 34 D HA 0.128 4.799 4.640 0.052 0.000 0.218 34 D C 0.477 176.482 176.300 -0.491 0.000 1.131 34 D CA -0.461 53.145 54.000 -0.656 0.000 0.916 34 D CB 0.046 40.649 40.800 -0.329 0.000 1.022 34 D HN 0.242 nan 8.370 nan 0.000 0.515 35 W N 1.701 122.984 121.300 -0.029 0.000 2.518 35 W HA -0.014 4.676 4.660 0.050 0.000 0.273 35 W C 1.674 178.199 176.519 0.009 0.000 1.247 35 W CA -0.455 56.875 57.345 -0.024 0.000 1.288 35 W CB 0.407 29.837 29.460 -0.050 0.000 1.107 35 W HN 0.240 nan 8.180 nan 0.000 0.586 36 D N 0.311 120.805 120.400 0.157 0.000 2.117 36 D HA -0.143 4.528 4.640 0.052 0.000 0.198 36 D C 1.983 178.340 176.300 0.095 0.000 0.982 36 D CA 1.127 55.195 54.000 0.114 0.000 0.828 36 D CB -0.428 40.412 40.800 0.067 0.000 0.967 36 D HN 0.122 nan 8.370 nan 0.000 0.464 37 R N 0.236 120.767 120.500 0.051 0.000 2.096 37 R HA -0.132 4.239 4.340 0.052 0.000 0.235 37 R C 2.196 178.557 176.300 0.101 0.000 1.127 37 R CA 0.741 56.870 56.100 0.049 0.000 0.968 37 R CB -0.320 29.977 30.300 -0.007 0.000 0.861 37 R HN 0.094 nan 8.270 nan 0.000 0.440 38 L N 1.138 122.448 121.223 0.146 0.000 2.046 38 L HA -0.126 4.245 4.340 0.052 0.000 0.208 38 L C 2.009 179.032 176.870 0.255 0.000 1.077 38 L CA 1.752 56.735 54.840 0.238 0.000 0.747 38 L CB -0.390 41.898 42.059 0.382 0.000 0.896 38 L HN 0.096 nan 8.230 nan 0.000 0.432 39 R N -0.398 120.237 120.500 0.226 0.000 2.139 39 R HA -0.202 4.169 4.340 0.052 0.000 0.243 39 R C 2.146 178.542 176.300 0.160 0.000 1.145 39 R CA 1.694 57.910 56.100 0.193 0.000 0.976 39 R CB -0.314 30.078 30.300 0.152 0.000 0.866 39 R HN 0.352 nan 8.270 nan 0.000 0.449 40 K N 0.079 120.563 120.400 0.140 0.000 2.365 40 K HA -0.062 4.289 4.320 0.052 0.000 0.199 40 K C 1.649 178.332 176.600 0.138 0.000 1.045 40 K CA 1.076 57.434 56.287 0.118 0.000 0.962 40 K CB 0.406 32.963 32.500 0.094 0.000 0.759 40 K HN 0.181 nan 8.250 nan 0.000 0.469 41 V N -1.500 118.523 119.914 0.181 0.000 3.477 41 V HA 0.281 4.432 4.120 0.052 0.000 0.297 41 V C 0.428 176.687 176.094 0.275 0.000 1.433 41 V CA -0.665 61.766 62.300 0.217 0.000 1.052 41 V CB -0.609 31.354 31.823 0.233 0.000 0.895 41 V HN 0.125 nan 8.190 nan 0.000 0.438 42 I N -0.170 120.558 120.570 0.264 0.000 2.488 42 I HA 0.896 5.097 4.170 0.052 0.000 0.299 42 I C 0.633 176.838 176.117 0.147 0.000 0.984 42 I CA -0.533 60.925 61.300 0.264 0.000 1.250 42 I CB 1.414 39.589 38.000 0.291 0.000 1.389 42 I HN 0.073 nan 8.210 nan 0.000 0.488 43 A N 5.599 128.468 122.820 0.081 0.000 2.366 43 A HA 0.403 4.754 4.320 0.052 0.000 0.250 43 A C -1.610 175.978 177.584 0.007 0.000 1.099 43 A CA -1.029 51.022 52.037 0.024 0.000 0.794 43 A CB -0.631 18.353 19.000 -0.025 0.000 1.056 43 A HN 0.756 nan 8.150 nan 0.000 0.499 44 P HA -0.008 nan 4.420 nan 0.000 0.218 44 P C 0.497 177.786 177.300 -0.018 0.000 1.149 44 P CA 1.931 65.030 63.100 -0.002 0.000 0.817 44 P CB 0.023 31.718 31.700 -0.008 0.000 0.785 45 T N -3.575 110.948 114.554 -0.051 0.000 2.901 45 T HA 0.699 5.080 4.350 0.052 0.000 0.293 45 T C -1.030 173.585 174.700 -0.142 0.000 1.084 45 T CA -0.873 61.181 62.100 -0.077 0.000 1.008 45 T CB 1.381 70.208 68.868 -0.069 0.000 1.170 45 T HN -0.289 nan 8.240 nan 0.000 0.509 46 L N 0.864 121.979 121.223 -0.179 0.000 2.408 46 L HA 0.596 4.967 4.340 0.052 0.000 0.268 46 L C 0.059 176.793 176.870 -0.227 0.000 0.986 46 L CA -0.875 53.798 54.840 -0.279 0.000 0.820 46 L CB 2.222 44.005 42.059 -0.460 0.000 1.303 46 L HN 0.734 nan 8.230 nan 0.000 0.411 47 R N 3.658 123.987 120.500 -0.285 0.000 2.220 47 R HA 0.453 4.824 4.340 0.052 0.000 0.340 47 R C -1.089 175.146 176.300 -0.107 0.000 1.076 47 R CA -0.387 55.538 56.100 -0.293 0.000 0.920 47 R CB 0.313 30.191 30.300 -0.704 0.000 1.062 47 R HN 0.452 nan 8.270 nan 0.000 0.469 48 I N 4.500 125.063 120.570 -0.012 0.000 2.371 48 I HA 0.155 4.356 4.170 0.052 0.000 0.282 48 I C -0.434 175.708 176.117 0.042 0.000 1.031 48 I CA -0.638 60.665 61.300 0.006 0.000 1.180 48 I CB 1.066 38.995 38.000 -0.118 0.000 1.336 48 I HN 0.560 nan 8.210 nan 0.000 0.467 49 D N 6.372 126.852 120.400 0.134 0.000 2.473 49 D HA 0.198 4.868 4.640 0.052 0.000 0.226 49 D C -0.166 176.310 176.300 0.295 0.000 1.089 49 D CA -0.263 53.842 54.000 0.175 0.000 0.883 49 D CB 0.625 41.602 40.800 0.294 0.000 1.029 49 D HN 0.221 nan 8.370 nan 0.000 0.517 50 Y N 2.198 122.532 120.300 0.057 0.000 2.607 50 Y HA 0.261 4.842 4.550 0.051 0.000 0.266 50 Y C 2.017 177.694 175.900 -0.372 0.000 1.178 50 Y CA -0.421 57.495 58.100 -0.306 0.000 1.226 50 Y CB -0.021 38.078 38.460 -0.603 0.000 1.144 50 Y HN 0.326 nan 8.280 nan 0.000 0.528 51 R N 0.133 120.647 120.500 0.023 0.000 2.139 51 R HA -0.201 4.170 4.340 0.052 0.000 0.243 51 R C 2.396 178.716 176.300 0.035 0.000 1.145 51 R CA 1.733 57.828 56.100 -0.009 0.000 0.976 51 R CB -0.184 30.126 30.300 0.016 0.000 0.866 51 R HN 0.402 nan 8.270 nan 0.000 0.449 52 S N 0.748 116.525 115.700 0.128 0.000 2.365 52 S HA -0.208 4.293 4.470 0.052 0.000 0.225 52 S C 1.726 176.480 174.600 0.256 0.000 1.039 52 S CA 1.669 59.995 58.200 0.209 0.000 1.033 52 S CB -0.506 62.878 63.200 0.306 0.000 0.887 52 S HN 0.575 nan 8.310 nan 0.000 0.447 53 F N -1.044 118.973 119.950 0.111 0.000 2.724 53 F HA 0.581 5.138 4.527 0.050 0.000 0.306 53 F C 1.306 177.154 175.800 0.081 0.000 1.100 53 F CA -0.622 57.425 58.000 0.077 0.000 1.255 53 F CB 0.292 39.317 39.000 0.043 0.000 1.072 53 F HN 0.069 nan 8.300 nan 0.000 0.589 54 L N 0.307 121.402 121.223 -0.215 0.000 3.174 54 L HA 0.229 4.600 4.340 0.052 0.000 0.283 54 L C -0.021 176.800 176.870 -0.082 0.000 1.187 54 L CA 0.106 54.872 54.840 -0.124 0.000 1.018 54 L CB 0.216 42.165 42.059 -0.183 0.000 1.433 54 L HN 0.088 nan 8.230 nan 0.000 0.593 55 D N 2.163 122.514 120.400 -0.082 0.000 2.751 55 D HA -0.217 4.454 4.640 0.052 0.000 0.233 55 D C -0.035 176.170 176.300 -0.158 0.000 1.149 55 D CA 1.128 55.079 54.000 -0.083 0.000 0.682 55 D CB -0.513 40.255 40.800 -0.052 0.000 1.068 55 D HN 0.266 nan 8.370 nan 0.000 0.429 56 K N -0.130 120.143 120.400 -0.212 0.000 2.443 56 K HA 0.642 4.993 4.320 0.052 0.000 0.252 56 K C -1.273 175.052 176.600 -0.458 0.000 0.933 56 K CA -1.092 54.932 56.287 -0.437 0.000 0.792 56 K CB 1.942 34.112 32.500 -0.550 0.000 1.185 56 K HN 0.086 nan 8.250 nan 0.000 0.425 57 L N 3.025 123.901 121.223 -0.578 0.000 2.406 57 L HA 0.544 4.915 4.340 0.052 0.000 0.272 57 L C -1.862 174.742 176.870 -0.444 0.000 0.980 57 L CA -0.204 54.429 54.840 -0.344 0.000 0.831 57 L CB 1.036 42.983 42.059 -0.186 0.000 1.253 57 L HN 0.616 nan 8.230 nan 0.000 0.406 58 W N 5.203 126.417 121.300 -0.143 0.000 2.361 58 W HA 0.359 5.048 4.660 0.049 0.000 0.314 58 W C 0.436 176.859 176.519 -0.161 0.000 1.041 58 W CA -0.450 56.819 57.345 -0.127 0.000 1.241 58 W CB 1.765 31.158 29.460 -0.112 0.000 1.279 58 W HN 0.723 nan 8.180 nan 0.000 0.436 59 E N 2.513 122.725 120.200 0.021 0.000 2.216 59 E HA 0.036 4.417 4.350 0.052 0.000 0.192 59 E C 1.086 177.624 176.600 -0.103 0.000 0.988 59 E CA 0.673 57.016 56.400 -0.094 0.000 0.834 59 E CB 0.335 29.969 29.700 -0.109 0.000 0.772 59 E HN 0.331 nan 8.360 nan 0.000 0.479 60 A N 0.833 123.636 122.820 -0.028 0.000 3.448 60 A HA 0.233 4.584 4.320 0.052 0.000 0.232 60 A C -0.411 177.167 177.584 -0.009 0.000 1.018 60 A CA -0.520 51.486 52.037 -0.050 0.000 0.996 60 A CB -0.162 18.806 19.000 -0.054 0.000 1.283 60 A HN 0.128 nan 8.150 nan 0.000 0.586 61 M N 1.896 121.494 119.600 -0.004 0.000 2.269 61 M HA 0.195 4.706 4.480 0.052 0.000 0.350 61 M C -2.418 173.863 176.300 -0.032 0.000 1.429 61 M CA -1.068 54.213 55.300 -0.032 0.000 1.063 61 M CB 0.463 32.979 32.600 -0.140 0.000 1.841 61 M HN 0.143 nan 8.290 nan 0.000 0.455 62 P HA 0.008 nan 4.420 nan 0.000 0.266 62 P C -0.262 177.062 177.300 0.040 0.000 1.195 62 P CA 0.152 63.255 63.100 0.005 0.000 0.768 62 P CB 0.595 32.299 31.700 0.007 0.000 0.838 63 A N 4.045 126.896 122.820 0.052 0.000 1.884 63 A HA -0.281 4.070 4.320 0.052 0.000 0.219 63 A C 2.009 179.685 177.584 0.153 0.000 1.197 63 A CA 1.756 53.865 52.037 0.120 0.000 0.637 63 A CB -1.177 17.882 19.000 0.099 0.000 0.827 63 A HN 0.505 nan 8.150 nan 0.000 0.450 64 E N -0.712 119.536 120.200 0.080 0.000 2.110 64 E HA -0.194 4.187 4.350 0.052 0.000 0.193 64 E C 1.958 178.561 176.600 0.006 0.000 0.988 64 E CA 1.335 57.762 56.400 0.044 0.000 0.804 64 E CB -0.316 29.397 29.700 0.022 0.000 0.745 64 E HN 0.857 nan 8.360 nan 0.000 0.458 65 E N -0.614 119.590 120.200 0.006 0.000 2.152 65 E HA -0.141 4.240 4.350 0.052 0.000 0.192 65 E C 1.928 178.486 176.600 -0.070 0.000 0.983 65 E CA 0.321 56.693 56.400 -0.047 0.000 0.818 65 E CB -0.121 29.547 29.700 -0.054 0.000 0.758 65 E HN 0.160 nan 8.360 nan 0.000 0.467 66 F N 0.841 120.706 119.950 -0.141 0.000 2.102 66 F HA -0.181 4.378 4.527 0.054 0.000 0.298 66 F C 1.952 177.672 175.800 -0.134 0.000 1.105 66 F CA 1.249 59.168 58.000 -0.135 0.000 1.239 66 F CB -0.398 38.579 39.000 -0.037 0.000 0.991 66 F HN -0.140 nan 8.300 nan 0.000 0.474 67 V N 0.691 120.515 119.914 -0.151 0.000 2.407 67 V HA -0.227 3.924 4.120 0.052 0.000 0.248 67 V C 2.797 178.616 176.094 -0.459 0.000 1.055 67 V CA 1.831 63.942 62.300 -0.315 0.000 1.049 67 V CB -1.763 30.027 31.823 -0.053 0.000 0.662 67 V HN 0.565 nan 8.190 nan 0.000 0.455 68 G N -0.679 107.939 108.800 -0.303 0.000 2.440 68 G HA2 -0.360 3.631 3.960 0.052 0.000 0.218 68 G HA3 -0.360 3.631 3.960 0.052 0.000 0.218 68 G C 1.638 176.312 174.900 -0.376 0.000 1.154 68 G CA 1.341 46.260 45.100 -0.301 0.000 0.767 68 G HN 0.460 nan 8.290 nan 0.000 0.552 69 M N 0.165 119.529 119.600 -0.394 0.000 2.077 69 M HA -0.049 4.462 4.480 0.052 0.000 0.261 69 M C 2.538 178.546 176.300 -0.486 0.000 1.070 69 M CA 1.479 56.550 55.300 -0.383 0.000 1.125 69 M CB -0.113 32.266 32.600 -0.368 0.000 1.339 69 M HN 0.085 nan 8.290 nan 0.000 0.409 70 V N 0.474 119.957 119.914 -0.718 0.000 2.515 70 V HA -0.189 3.962 4.120 0.052 0.000 0.250 70 V C 2.373 177.884 176.094 -0.972 0.000 1.058 70 V CA 1.960 63.762 62.300 -0.830 0.000 1.064 70 V CB -0.774 30.414 31.823 -1.059 0.000 0.675 70 V HN 0.758 nan 8.190 nan 0.000 0.461 71 S N 0.065 115.050 115.700 -1.192 0.000 2.593 71 S HA 0.041 4.542 4.470 0.052 0.000 0.217 71 S C 1.084 175.315 174.600 -0.615 0.000 0.966 71 S CA 0.228 57.601 58.200 -1.377 0.000 0.914 71 S CB -0.428 61.586 63.200 -1.977 0.000 0.776 71 S HN 0.649 nan 8.310 nan 0.000 0.523 72 S N 1.352 116.785 115.700 -0.444 0.000 2.568 72 S HA 0.272 4.773 4.470 0.052 0.000 0.282 72 S C 0.721 175.215 174.600 -0.177 0.000 1.338 72 S CA -0.693 57.356 58.200 -0.252 0.000 1.045 72 S CB 0.616 63.695 63.200 -0.202 0.000 0.873 72 S HN 0.362 nan 8.310 nan 0.000 0.516 73 K N 1.086 121.423 120.400 -0.106 0.000 2.442 73 K HA -0.110 4.241 4.320 0.052 0.000 0.198 73 K C 1.556 178.121 176.600 -0.058 0.000 1.044 73 K CA 1.055 57.305 56.287 -0.061 0.000 0.948 73 K CB -0.185 32.295 32.500 -0.034 0.000 0.762 73 K HN 0.633 nan 8.250 nan 0.000 0.472 74 Q N -0.387 119.370 119.800 -0.071 0.000 2.435 74 Q HA -0.015 4.356 4.340 0.052 0.000 0.207 74 Q C 1.463 177.420 176.000 -0.072 0.000 0.956 74 Q CA 0.526 56.295 55.803 -0.056 0.000 0.917 74 Q CB 0.338 29.050 28.738 -0.043 0.000 0.997 74 Q HN 0.047 nan 8.270 nan 0.000 0.497 75 V N -1.589 118.257 119.914 -0.114 0.000 3.949 75 V HA 0.137 4.287 4.120 0.052 0.000 0.195 75 V C 1.067 177.077 176.094 -0.140 0.000 1.114 75 V CA 0.076 62.293 62.300 -0.139 0.000 1.384 75 V CB -0.007 31.697 31.823 -0.199 0.000 1.685 75 V HN 0.116 nan 8.190 nan 0.000 0.492 76 L N 0.302 121.412 121.223 -0.188 0.000 2.858 76 L HA 0.367 4.738 4.340 0.052 0.000 0.251 76 L C 1.984 178.905 176.870 0.084 0.000 1.149 76 L CA 0.795 55.594 54.840 -0.068 0.000 0.955 76 L CB 0.278 42.282 42.059 -0.092 0.000 1.289 76 L HN 0.554 nan 8.230 nan 0.000 0.542 77 G N -1.059 107.730 108.800 -0.018 0.000 2.813 77 G HA2 -0.145 3.846 3.960 0.052 0.000 0.209 77 G HA3 -0.145 3.846 3.960 0.052 0.000 0.209 77 G C 0.436 175.382 174.900 0.076 0.000 1.150 77 G CA -0.093 45.062 45.100 0.092 0.000 0.785 77 G HN 0.154 nan 8.290 nan 0.000 0.535 78 D N 1.174 121.594 120.400 0.033 0.000 2.401 78 D HA 0.076 4.747 4.640 0.052 0.000 0.254 78 D C -0.991 175.340 176.300 0.052 0.000 1.192 78 D CA -1.800 52.219 54.000 0.031 0.000 0.885 78 D CB 1.950 42.760 40.800 0.017 0.000 1.147 78 D HN 0.102 nan 8.370 nan 0.000 0.478 79 P HA -0.086 nan 4.420 nan 0.000 0.230 79 P C 0.994 178.325 177.300 0.052 0.000 1.158 79 P CA 0.814 63.937 63.100 0.037 0.000 0.769 79 P CB 0.014 31.725 31.700 0.018 0.000 0.807 80 T N -3.563 111.038 114.554 0.078 0.000 3.129 80 T HA 0.130 4.511 4.350 0.052 0.000 0.251 80 T C 0.574 175.396 174.700 0.204 0.000 1.117 80 T CA -0.264 61.930 62.100 0.157 0.000 1.034 80 T CB -0.555 68.394 68.868 0.135 0.000 0.968 80 T HN -0.090 nan 8.240 nan 0.000 0.526 81 L N 2.520 123.815 121.223 0.120 0.000 2.275 81 L HA 0.589 4.960 4.340 0.052 0.000 0.288 81 L C -0.568 176.363 176.870 0.101 0.000 1.046 81 L CA -0.682 54.212 54.840 0.090 0.000 0.805 81 L CB 0.940 43.025 42.059 0.043 0.000 1.193 81 L HN -0.039 nan 8.230 nan 0.000 0.426 82 R N 3.005 123.563 120.500 0.098 0.000 2.514 82 R HA 0.714 5.084 4.340 0.052 0.000 0.301 82 R C -0.639 175.688 176.300 0.045 0.000 0.962 82 R CA -0.431 55.716 56.100 0.079 0.000 0.882 82 R CB 1.737 32.103 30.300 0.110 0.000 1.143 82 R HN 0.830 nan 8.270 nan 0.000 0.452 83 T N -1.415 113.161 114.554 0.036 0.000 2.896 83 T HA 0.447 4.828 4.350 0.052 0.000 0.297 83 T C -0.703 173.999 174.700 0.004 0.000 1.108 83 T CA -0.907 61.199 62.100 0.009 0.000 1.004 83 T CB 2.544 71.442 68.868 0.050 0.000 1.159 83 T HN 0.418 nan 8.240 nan 0.000 0.499 84 Q N 0.682 120.450 119.800 -0.054 0.000 2.290 84 Q HA 0.293 4.664 4.340 0.052 0.000 0.269 84 Q C -1.503 174.468 176.000 -0.049 0.000 1.016 84 Q CA -0.621 55.187 55.803 0.009 0.000 0.754 84 Q CB 0.987 29.736 28.738 0.018 0.000 1.247 84 Q HN 0.869 nan 8.270 nan 0.000 0.451 85 H N 3.415 122.494 119.070 0.016 0.000 2.923 85 H HA 0.171 4.758 4.556 0.051 0.000 0.251 85 H C -1.097 174.293 175.328 0.104 0.000 1.741 85 H CA -0.003 56.059 56.048 0.024 0.000 1.387 85 H CB -0.304 29.360 29.762 -0.163 0.000 1.740 85 H HN 0.371 nan 8.280 nan 0.000 0.544 86 F N 2.621 122.578 119.950 0.011 0.000 2.471 86 F HA 0.210 4.769 4.527 0.053 0.000 0.365 86 F C -0.027 175.810 175.800 0.061 0.000 1.095 86 F CA -0.859 57.158 58.000 0.028 0.000 1.174 86 F CB 0.032 39.039 39.000 0.012 0.000 1.105 86 F HN 0.305 nan 8.300 nan 0.000 0.535 87 I N 6.276 126.691 120.570 -0.258 0.000 2.325 87 I HA 0.320 4.521 4.170 0.052 0.000 0.291 87 I C 0.894 176.880 176.117 -0.219 0.000 1.019 87 I CA 0.056 61.264 61.300 -0.152 0.000 1.302 87 I CB 0.643 38.568 38.000 -0.124 0.000 1.401 87 I HN 0.709 nan 8.210 nan 0.000 0.485 88 G N 4.012 112.779 108.800 -0.055 0.000 3.227 88 G HA2 0.472 4.463 3.960 0.052 0.000 0.171 88 G HA3 0.472 4.463 3.960 0.052 0.000 0.171 88 G C 0.281 175.188 174.900 0.011 0.000 1.463 88 G CA -0.485 44.608 45.100 -0.012 0.000 1.016 88 G HN 0.708 nan 8.290 nan 0.000 0.594 89 G N -0.689 108.126 108.800 0.025 0.000 2.353 89 G HA2 0.425 4.416 3.960 0.052 0.000 0.239 89 G HA3 0.425 4.416 3.960 0.052 0.000 0.239 89 G C -0.467 174.410 174.900 -0.039 0.000 1.295 89 G CA 0.418 45.522 45.100 0.008 0.000 0.884 89 G HN 0.477 nan 8.290 nan 0.000 0.537 90 T N 1.983 116.490 114.554 -0.079 0.000 2.881 90 T HA 0.584 4.965 4.350 0.052 0.000 0.290 90 T C 0.120 174.589 174.700 -0.386 0.000 1.000 90 T CA -0.665 61.262 62.100 -0.288 0.000 0.978 90 T CB 1.600 70.300 68.868 -0.279 0.000 0.997 90 T HN 0.882 nan 8.240 nan 0.000 0.443 91 R N 1.128 121.325 120.500 -0.505 0.000 2.892 91 R HA 0.826 5.197 4.340 0.052 0.000 0.265 91 R C -1.666 174.300 176.300 -0.557 0.000 1.025 91 R CA -1.087 54.776 56.100 -0.396 0.000 0.982 91 R CB 1.687 31.888 30.300 -0.164 0.000 1.185 91 R HN 0.508 nan 8.270 nan 0.000 0.484 92 W N -0.161 121.151 121.300 0.019 0.000 2.882 92 W HA 0.474 5.156 4.660 0.037 0.000 0.345 92 W C -0.769 175.772 176.519 0.038 0.000 1.125 92 W CA -0.657 56.693 57.345 0.009 0.000 1.167 92 W CB 2.166 31.612 29.460 -0.024 0.000 1.431 92 W HN 0.471 nan 8.180 nan 0.000 0.543 93 E N 1.499 121.877 120.200 0.297 0.000 2.274 93 E HA 0.168 4.549 4.350 0.052 0.000 0.269 93 E C -1.104 175.594 176.600 0.164 0.000 0.891 93 E CA -1.196 55.324 56.400 0.199 0.000 0.784 93 E CB 2.395 32.208 29.700 0.188 0.000 1.225 93 E HN 0.244 nan 8.360 nan 0.000 0.412 94 K N 2.891 123.366 120.400 0.126 0.000 2.349 94 K HA 0.152 4.503 4.320 0.052 0.000 0.289 94 K C 0.398 177.073 176.600 0.124 0.000 1.064 94 K CA -0.089 56.264 56.287 0.110 0.000 0.947 94 K CB 0.815 33.368 32.500 0.088 0.000 1.007 94 K HN 0.309 nan 8.250 nan 0.000 0.478 95 V N 2.462 122.464 119.914 0.147 0.000 2.500 95 V HA -0.058 4.093 4.120 0.052 0.000 0.243 95 V C 0.659 176.828 176.094 0.125 0.000 1.039 95 V CA 1.390 63.775 62.300 0.142 0.000 1.053 95 V CB 0.220 32.145 31.823 0.171 0.000 0.695 95 V HN 0.974 nan 8.190 nan 0.000 0.463 96 S N -2.167 113.621 115.700 0.146 0.000 2.727 96 S HA 0.310 4.811 4.470 0.052 0.000 0.278 96 S C 0.240 174.931 174.600 0.151 0.000 1.186 96 S CA -0.542 57.731 58.200 0.122 0.000 0.836 96 S CB 1.336 64.595 63.200 0.099 0.000 1.186 96 S HN 0.006 nan 8.310 nan 0.000 0.499 97 E N 1.217 121.483 120.200 0.110 0.000 2.268 97 E HA -0.039 4.342 4.350 0.052 0.000 0.195 97 E C 0.543 177.212 176.600 0.115 0.000 0.995 97 E CA 1.555 58.020 56.400 0.108 0.000 0.836 97 E CB -0.301 29.430 29.700 0.051 0.000 0.763 97 E HN 0.781 nan 8.360 nan 0.000 0.491 98 D N -0.820 119.644 120.400 0.106 0.000 2.540 98 D HA 0.050 4.721 4.640 0.052 0.000 0.229 98 D C -0.009 176.422 176.300 0.218 0.000 1.250 98 D CA -0.158 53.852 54.000 0.017 0.000 0.817 98 D CB 0.117 40.872 40.800 -0.075 0.000 1.060 98 D HN -0.001 nan 8.370 nan 0.000 0.508 99 E N 0.348 120.773 120.200 0.375 0.000 2.256 99 E HA 0.525 4.906 4.350 0.052 0.000 0.268 99 E C -1.729 175.099 176.600 0.380 0.000 0.877 99 E CA -0.805 55.845 56.400 0.416 0.000 0.757 99 E CB 2.492 32.337 29.700 0.242 0.000 1.183 99 E HN -0.131 nan 8.360 nan 0.000 0.418 100 V N 5.267 125.384 119.914 0.337 0.000 2.789 100 V HA 0.477 4.628 4.120 0.052 0.000 0.311 100 V C -0.197 176.056 176.094 0.265 0.000 1.073 100 V CA -0.812 61.582 62.300 0.157 0.000 0.921 100 V CB 1.879 33.561 31.823 -0.236 0.000 1.009 100 V HN 0.631 nan 8.190 nan 0.000 0.426 101 I N 0.911 121.594 120.570 0.189 0.000 2.412 101 I HA 0.940 5.141 4.170 0.052 0.000 0.296 101 I C 0.293 176.459 176.117 0.081 0.000 0.987 101 I CA -0.454 60.861 61.300 0.026 0.000 1.180 101 I CB 1.873 39.728 38.000 -0.241 0.000 1.340 101 I HN 0.656 nan 8.210 nan 0.000 0.455 102 G N 5.009 113.784 108.800 -0.042 0.000 2.416 102 G HA2 0.540 4.531 3.960 0.052 0.000 0.324 102 G HA3 0.540 4.531 3.960 0.052 0.000 0.324 102 G C -1.585 172.738 174.900 -0.962 0.000 1.194 102 G CA -0.485 44.270 45.100 -0.575 0.000 0.922 102 G HN 0.588 nan 8.290 nan 0.000 0.467 103 Y N 2.452 122.234 120.300 -0.863 0.000 2.367 103 Y HA 0.316 4.886 4.550 0.033 0.000 0.342 103 Y C 0.555 175.984 175.900 -0.786 0.000 0.979 103 Y CA -0.373 57.334 58.100 -0.656 0.000 1.161 103 Y CB 0.959 39.183 38.460 -0.393 0.000 1.155 103 Y HN 0.403 nan 8.280 nan 0.000 0.503 104 H N 3.286 122.195 119.070 -0.268 0.000 2.547 104 H HA 0.225 4.816 4.556 0.058 0.000 0.342 104 H C -0.607 174.645 175.328 -0.126 0.000 1.048 104 H CA -0.933 54.958 56.048 -0.262 0.000 1.204 104 H CB 1.369 30.898 29.762 -0.388 0.000 1.493 104 H HN 0.668 nan 8.280 nan 0.000 0.511 105 Q N 2.145 121.967 119.800 0.038 0.000 2.300 105 Q HA 0.167 4.538 4.340 0.052 0.000 0.280 105 Q C -0.522 175.525 176.000 0.080 0.000 1.033 105 Q CA 0.128 55.968 55.803 0.060 0.000 0.903 105 Q CB 0.983 29.757 28.738 0.060 0.000 1.195 105 Q HN 0.272 nan 8.270 nan 0.000 0.386 106 L N 2.779 124.058 121.223 0.093 0.000 2.409 106 L HA 0.456 4.827 4.340 0.052 0.000 0.272 106 L C -1.190 175.723 176.870 0.072 0.000 0.980 106 L CA -0.243 54.664 54.840 0.112 0.000 0.826 106 L CB 1.864 44.020 42.059 0.160 0.000 1.268 106 L HN 0.520 nan 8.230 nan 0.000 0.407 107 R N 3.661 124.216 120.500 0.092 0.000 2.480 107 R HA 0.739 5.110 4.340 0.052 0.000 0.306 107 R C -1.684 174.598 176.300 -0.030 0.000 0.958 107 R CA -0.610 55.479 56.100 -0.018 0.000 0.861 107 R CB 1.717 32.038 30.300 0.036 0.000 1.171 107 R HN 0.490 nan 8.270 nan 0.000 0.445 108 V N 6.869 126.690 119.914 -0.156 0.000 2.235 108 V HA 0.292 4.443 4.120 0.052 0.000 0.266 108 V C -2.095 173.925 176.094 -0.123 0.000 1.055 108 V CA -1.816 60.359 62.300 -0.208 0.000 0.844 108 V CB 0.769 32.378 31.823 -0.355 0.000 1.097 108 V HN 0.758 nan 8.190 nan 0.000 0.453 109 P HA 0.132 nan 4.420 nan 0.000 0.265 109 P C -0.550 176.633 177.300 -0.194 0.000 1.193 109 P CA 0.687 63.588 63.100 -0.332 0.000 0.765 109 P CB 0.434 31.970 31.700 -0.274 0.000 0.823 110 H N 0.697 119.542 119.070 -0.374 0.000 2.990 110 H HA 0.606 5.193 4.556 0.051 0.000 0.336 110 H C -1.555 173.622 175.328 -0.251 0.000 1.306 110 H CA -0.958 54.939 56.048 -0.252 0.000 1.118 110 H CB 1.725 31.364 29.762 -0.205 0.000 1.856 110 H HN 0.427 nan 8.280 nan 0.000 0.538 111 Q N 0.988 120.710 119.800 -0.129 0.000 2.320 111 Q HA 0.422 4.793 4.340 0.052 0.000 0.272 111 Q C -1.387 174.481 176.000 -0.220 0.000 1.023 111 Q CA -0.690 54.957 55.803 -0.260 0.000 0.855 111 Q CB 2.684 31.235 28.738 -0.313 0.000 1.367 111 Q HN 0.666 nan 8.270 nan 0.000 0.406 112 R N 2.293 122.637 120.500 -0.261 0.000 2.562 112 R HA 0.424 4.795 4.340 0.052 0.000 0.298 112 R C -1.221 174.879 176.300 -0.332 0.000 0.961 112 R CA -0.653 55.337 56.100 -0.183 0.000 0.881 112 R CB 1.414 31.680 30.300 -0.056 0.000 1.159 112 R HN 0.504 nan 8.270 nan 0.000 0.450 113 Y N 1.241 121.534 120.300 -0.011 0.000 2.376 113 Y HA 0.122 4.703 4.550 0.051 0.000 0.325 113 Y C 1.734 177.629 175.900 -0.008 0.000 1.199 113 Y CA -0.397 57.695 58.100 -0.012 0.000 1.206 113 Y CB 1.256 39.708 38.460 -0.013 0.000 1.229 113 Y HN 0.531 nan 8.280 nan 0.000 0.480 114 K N 0.382 120.869 120.400 0.145 0.000 2.063 114 K HA -0.168 4.183 4.320 0.052 0.000 0.208 114 K C -0.644 176.000 176.600 0.073 0.000 1.048 114 K CA 2.169 58.502 56.287 0.078 0.000 0.928 114 K CB -0.010 32.528 32.500 0.062 0.000 0.713 114 K HN 0.953 nan 8.250 nan 0.000 0.442 115 D N -3.282 117.171 120.400 0.089 0.000 2.768 115 D HA -0.035 4.636 4.640 0.052 0.000 0.327 115 D C 0.108 176.430 176.300 0.038 0.000 1.302 115 D CA -0.340 53.692 54.000 0.053 0.000 0.897 115 D CB 0.640 41.457 40.800 0.028 0.000 1.420 115 D HN -0.038 nan 8.370 nan 0.000 0.494 116 T N -3.381 111.177 114.554 0.006 0.000 3.215 116 T HA 0.008 4.389 4.350 0.052 0.000 0.254 116 T C 1.406 176.068 174.700 -0.063 0.000 1.149 116 T CA 1.072 63.155 62.100 -0.029 0.000 1.042 116 T CB -1.121 67.735 68.868 -0.020 0.000 0.966 116 T HN 0.594 nan 8.240 nan 0.000 0.534 117 T N -0.559 113.964 114.554 -0.051 0.000 3.055 117 T HA 0.042 4.422 4.350 0.052 0.000 0.265 117 T C 1.241 175.861 174.700 -0.133 0.000 1.111 117 T CA 0.127 62.187 62.100 -0.068 0.000 1.118 117 T CB -0.610 68.237 68.868 -0.035 0.000 0.909 117 T HN 0.303 nan 8.240 nan 0.000 0.501 118 M N -0.066 119.415 119.600 -0.198 0.000 2.461 118 M HA -0.175 4.336 4.480 0.052 0.000 0.203 118 M C 0.433 176.549 176.300 -0.307 0.000 0.428 118 M CA 0.769 55.749 55.300 -0.535 0.000 0.509 118 M CB -2.511 29.687 32.600 -0.670 0.000 1.851 118 M HN 0.482 nan 8.290 nan 0.000 0.834 119 K N -0.148 120.228 120.400 -0.039 0.000 2.370 119 K HA 0.194 4.545 4.320 0.052 0.000 0.194 119 K C 0.245 176.919 176.600 0.124 0.000 1.070 119 K CA 0.398 56.704 56.287 0.032 0.000 0.998 119 K CB 0.835 33.339 32.500 0.005 0.000 0.911 119 K HN 0.483 nan 8.250 nan 0.000 0.533 120 E N 1.548 121.861 120.200 0.190 0.000 2.241 120 E HA 0.198 4.579 4.350 0.052 0.000 0.263 120 E C -1.160 175.531 176.600 0.152 0.000 0.882 120 E CA -0.540 55.946 56.400 0.145 0.000 0.769 120 E CB 2.828 32.572 29.700 0.073 0.000 1.185 120 E HN -0.195 nan 8.360 nan 0.000 0.415 121 V N 2.998 122.922 119.914 0.018 0.000 2.455 121 V HA 0.007 4.158 4.120 0.052 0.000 0.273 121 V C 1.497 177.517 176.094 -0.124 0.000 1.045 121 V CA 0.381 62.559 62.300 -0.204 0.000 0.976 121 V CB 0.789 32.451 31.823 -0.269 0.000 0.993 121 V HN 0.876 nan 8.190 nan 0.000 0.475 122 T N 1.352 115.831 114.554 -0.126 0.000 3.044 122 T HA 0.254 4.635 4.350 0.052 0.000 0.255 122 T C 0.302 174.950 174.700 -0.086 0.000 1.073 122 T CA 0.385 62.441 62.100 -0.073 0.000 1.125 122 T CB 0.093 68.937 68.868 -0.039 0.000 0.908 122 T HN 0.652 nan 8.240 nan 0.000 0.480 123 M N -0.613 118.909 119.600 -0.130 0.000 2.471 123 M HA 0.713 5.224 4.480 0.052 0.000 0.284 123 M C -2.029 174.150 176.300 -0.202 0.000 1.203 123 M CA -1.007 54.217 55.300 -0.127 0.000 0.915 123 M CB 2.155 34.709 32.600 -0.076 0.000 1.734 123 M HN -0.171 nan 8.290 nan 0.000 0.485 124 K N 1.050 121.318 120.400 -0.221 0.000 2.395 124 K HA 1.013 5.364 4.320 0.052 0.000 0.247 124 K C -0.553 175.800 176.600 -0.412 0.000 0.973 124 K CA -0.962 55.124 56.287 -0.335 0.000 0.828 124 K CB 2.639 34.982 32.500 -0.262 0.000 1.272 124 K HN 1.087 nan 8.250 nan 0.000 0.439 125 G N 0.491 108.863 108.800 -0.713 0.000 2.434 125 G HA2 0.369 4.360 3.960 0.052 0.000 0.297 125 G HA3 0.369 4.360 3.960 0.052 0.000 0.297 125 G C -2.098 172.292 174.900 -0.849 0.000 1.360 125 G CA -0.705 44.023 45.100 -0.620 0.000 0.804 125 G HN 0.578 nan 8.290 nan 0.000 0.490 126 H N -0.786 118.106 119.070 -0.297 0.000 2.759 126 H HA 0.710 5.297 4.556 0.051 0.000 0.354 126 H C 0.082 175.184 175.328 -0.377 0.000 1.074 126 H CA 0.209 56.067 56.048 -0.317 0.000 1.226 126 H CB 2.023 31.556 29.762 -0.382 0.000 1.648 126 H HN 0.798 nan 8.280 nan 0.000 0.529 127 A N 2.420 125.086 122.820 -0.257 0.000 2.292 127 A HA 0.529 4.880 4.320 0.052 0.000 0.319 127 A C -0.978 176.228 177.584 -0.630 0.000 1.206 127 A CA -0.621 51.203 52.037 -0.356 0.000 0.835 127 A CB 0.060 18.940 19.000 -0.200 0.000 1.164 127 A HN 0.827 nan 8.150 nan 0.000 0.505 128 H N 0.673 119.549 119.070 -0.323 0.000 2.511 128 H HA 0.662 5.249 4.556 0.051 0.000 0.328 128 H C -0.209 175.027 175.328 -0.153 0.000 1.044 128 H CA -0.023 55.828 56.048 -0.327 0.000 1.212 128 H CB 1.727 31.059 29.762 -0.716 0.000 1.428 128 H HN 0.564 nan 8.280 nan 0.000 0.483 129 S N 1.810 117.522 115.700 0.020 0.000 2.546 129 S HA 0.744 5.245 4.470 0.052 0.000 0.274 129 S C -1.059 173.592 174.600 0.086 0.000 1.121 129 S CA -0.697 57.539 58.200 0.059 0.000 0.887 129 S CB 0.944 64.184 63.200 0.067 0.000 1.094 129 S HN 0.776 nan 8.310 nan 0.000 0.474 130 A N 3.953 126.830 122.820 0.095 0.000 2.366 130 A HA 0.459 4.810 4.320 0.052 0.000 0.322 130 A C -0.077 177.554 177.584 0.078 0.000 1.397 130 A CA -0.563 51.527 52.037 0.088 0.000 0.984 130 A CB -0.289 18.772 19.000 0.101 0.000 1.149 130 A HN 0.829 nan 8.150 nan 0.000 0.540 131 N N 2.800 121.527 118.700 0.044 0.000 2.408 131 N HA 0.171 4.942 4.740 0.052 0.000 0.257 131 N C -0.935 174.474 175.510 -0.168 0.000 1.064 131 N CA -0.363 52.699 53.050 0.021 0.000 0.952 131 N CB 1.008 39.516 38.487 0.035 0.000 1.093 131 N HN 0.559 nan 8.380 nan 0.000 0.490 132 L N 5.221 126.320 121.223 -0.207 0.000 2.260 132 L HA 0.273 4.643 4.340 0.052 0.000 0.289 132 L C -0.569 176.027 176.870 -0.457 0.000 1.057 132 L CA -0.129 54.374 54.840 -0.563 0.000 0.811 132 L CB -0.131 41.496 42.059 -0.720 0.000 1.184 132 L HN 0.610 nan 8.230 nan 0.000 0.429 133 H N 4.995 123.666 119.070 -0.666 0.000 2.492 133 H HA 0.297 4.883 4.556 0.050 0.000 0.345 133 H C -0.936 173.812 175.328 -0.966 0.000 1.136 133 H CA -0.860 54.751 56.048 -0.728 0.000 1.202 133 H CB 1.630 31.104 29.762 -0.480 0.000 1.524 133 H HN 0.575 nan 8.280 nan 0.000 0.506 134 W N 3.090 123.994 121.300 -0.661 0.000 2.417 134 W HA 0.229 4.912 4.660 0.038 0.000 0.317 134 W C -1.013 175.045 176.519 -0.769 0.000 1.121 134 W CA -0.547 56.479 57.345 -0.531 0.000 1.208 134 W CB 0.780 30.006 29.460 -0.390 0.000 1.253 134 W HN 0.574 nan 8.180 nan 0.000 0.533 135 Y N 2.104 122.500 120.300 0.160 0.000 2.425 135 Y HA 0.374 4.951 4.550 0.045 0.000 0.344 135 Y C 0.322 176.454 175.900 0.386 0.000 0.969 135 Y CA -1.067 57.164 58.100 0.219 0.000 1.052 135 Y CB 1.841 40.419 38.460 0.197 0.000 1.215 135 Y HN -0.007 nan 8.280 nan 0.000 0.451 136 K N 2.376 123.069 120.400 0.489 0.000 2.397 136 K HA 0.283 4.634 4.320 0.052 0.000 0.253 136 K C -1.084 175.566 176.600 0.084 0.000 0.932 136 K CA -0.933 55.530 56.287 0.294 0.000 0.795 136 K CB 2.407 34.965 32.500 0.097 0.000 1.159 136 K HN 0.612 nan 8.250 nan 0.000 0.424 137 K N 4.199 124.377 120.400 -0.370 0.000 2.292 137 K HA 0.237 4.588 4.320 0.052 0.000 0.290 137 K C -0.429 175.955 176.600 -0.361 0.000 1.083 137 K CA -0.376 55.444 56.287 -0.779 0.000 0.918 137 K CB 0.375 32.042 32.500 -1.388 0.000 1.089 137 K HN 0.376 nan 8.250 nan 0.000 0.473 138 I N 4.502 124.931 120.570 -0.234 0.000 2.354 138 I HA 0.101 4.302 4.170 0.052 0.000 0.286 138 I C -0.247 175.793 176.117 -0.129 0.000 1.007 138 I CA -0.361 60.858 61.300 -0.134 0.000 1.167 138 I CB 1.172 39.135 38.000 -0.062 0.000 1.320 138 I HN 0.757 nan 8.210 nan 0.000 0.458 139 D N 5.608 125.937 120.400 -0.119 0.000 2.689 139 D HA -0.188 4.483 4.640 0.052 0.000 0.237 139 D C 1.291 177.520 176.300 -0.118 0.000 1.148 139 D CA 1.499 55.441 54.000 -0.097 0.000 0.656 139 D CB -0.860 39.903 40.800 -0.061 0.000 1.050 139 D HN 1.130 nan 8.370 nan 0.000 0.426 140 G N -2.290 106.402 108.800 -0.180 0.000 2.184 140 G HA2 -0.291 3.700 3.960 0.052 0.000 0.264 140 G HA3 -0.291 3.700 3.960 0.052 0.000 0.264 140 G C 0.317 175.078 174.900 -0.232 0.000 0.975 140 G CA 0.358 45.339 45.100 -0.199 0.000 0.642 140 G HN 0.666 nan 8.290 nan 0.000 0.536 141 V N -0.034 119.741 119.914 -0.232 0.000 2.495 141 V HA 0.608 4.759 4.120 0.052 0.000 0.298 141 V C 0.170 176.138 176.094 -0.209 0.000 1.031 141 V CA -1.103 61.099 62.300 -0.163 0.000 0.871 141 V CB 1.341 33.137 31.823 -0.045 0.000 0.988 141 V HN 0.300 nan 8.190 nan 0.000 0.432 142 W N 4.536 125.837 121.300 0.003 0.000 2.303 142 W HA 0.404 5.094 4.660 0.050 0.000 0.318 142 W C 0.504 177.081 176.519 0.097 0.000 1.362 142 W CA -0.163 57.201 57.345 0.033 0.000 1.234 142 W CB 0.605 30.043 29.460 -0.037 0.000 1.248 142 W HN 0.272 nan 8.180 nan 0.000 0.546 143 K N 3.950 124.584 120.400 0.390 0.000 2.318 143 K HA 0.312 4.663 4.320 0.052 0.000 0.249 143 K C -1.040 175.809 176.600 0.416 0.000 0.942 143 K CA -1.403 55.081 56.287 0.328 0.000 0.808 143 K CB 1.699 34.306 32.500 0.178 0.000 1.189 143 K HN 0.367 nan 8.250 nan 0.000 0.428 144 F N 1.822 121.916 119.950 0.240 0.000 2.519 144 F HA 0.123 4.683 4.527 0.055 0.000 0.375 144 F C 0.687 176.439 175.800 -0.081 0.000 1.084 144 F CA 0.223 58.254 58.000 0.051 0.000 1.147 144 F CB 0.504 39.503 39.000 -0.001 0.000 1.088 144 F HN 0.653 nan 8.300 nan 0.000 0.555 145 A N 4.625 127.022 122.820 -0.705 0.000 2.470 145 A HA 0.677 5.028 4.320 0.052 0.000 0.251 145 A C 0.720 177.923 177.584 -0.634 0.000 1.245 145 A CA 0.388 52.133 52.037 -0.487 0.000 0.932 145 A CB -0.642 18.244 19.000 -0.190 0.000 1.037 145 A HN 1.339 nan 8.150 nan 0.000 0.522 146 G N -0.867 107.190 108.800 -1.239 0.000 2.369 146 G HA2 0.454 4.445 3.960 0.052 0.000 0.295 146 G HA3 0.454 4.445 3.960 0.052 0.000 0.295 146 G C -1.169 173.434 174.900 -0.495 0.000 1.298 146 G CA -0.284 44.400 45.100 -0.693 0.000 0.940 146 G HN 1.348 nan 8.290 nan 0.000 0.536 147 L N -2.931 118.334 121.223 0.069 0.000 2.540 147 L HA 0.982 5.353 4.340 0.052 0.000 0.256 147 L C -1.077 175.970 176.870 0.295 0.000 1.001 147 L CA -1.165 53.726 54.840 0.085 0.000 0.843 147 L CB 2.513 44.668 42.059 0.160 0.000 1.436 147 L HN 0.794 nan 8.230 nan 0.000 0.410 148 K N 2.341 122.810 120.400 0.115 0.000 2.701 148 K HA 0.541 4.892 4.320 0.052 0.000 0.212 148 K C -2.803 173.931 176.600 0.223 0.000 1.035 148 K CA -1.398 55.020 56.287 0.219 0.000 1.048 148 K CB 1.688 34.228 32.500 0.067 0.000 1.234 148 K HN 0.433 nan 8.250 nan 0.000 0.540 149 P HA 0.116 nan 4.420 nan 0.000 0.279 149 P C -1.158 176.303 177.300 0.267 0.000 1.239 149 P CA -0.297 62.993 63.100 0.316 0.000 0.789 149 P CB 0.841 32.761 31.700 0.366 0.000 0.933 150 D N 2.889 123.396 120.400 0.178 0.000 2.477 150 D HA 0.268 4.939 4.640 0.052 0.000 0.239 150 D C -0.772 175.597 176.300 0.114 0.000 1.102 150 D CA -0.452 53.642 54.000 0.158 0.000 0.901 150 D CB -0.385 40.498 40.800 0.138 0.000 1.026 150 D HN 0.053 nan 8.370 nan 0.000 0.515 151 I N 3.867 124.482 120.570 0.074 0.000 2.379 151 I HA 0.229 4.429 4.170 0.052 0.000 0.290 151 I C 1.673 177.833 176.117 0.072 0.000 1.063 151 I CA -0.217 61.090 61.300 0.012 0.000 1.351 151 I CB 1.132 39.050 38.000 -0.137 0.000 1.410 151 I HN 0.192 nan 8.210 nan 0.000 0.505 152 R N 6.135 126.700 120.500 0.109 0.000 2.052 152 R HA 0.207 4.578 4.340 0.052 0.000 0.224 152 R C -0.484 176.025 176.300 0.348 0.000 1.149 152 R CA 1.232 57.465 56.100 0.222 0.000 0.962 152 R CB 0.215 30.690 30.300 0.291 0.000 0.856 152 R HN 0.785 nan 8.270 nan 0.000 0.433 153 W N -2.533 118.837 121.300 0.117 0.000 3.059 153 W HA 0.648 5.337 4.660 0.050 0.000 0.329 153 W C -1.142 175.524 176.519 0.245 0.000 1.246 153 W CA -1.205 56.208 57.345 0.113 0.000 1.190 153 W CB 0.433 29.918 29.460 0.041 0.000 1.423 153 W HN 0.116 nan 8.180 nan 0.000 0.571 154 G N 1.084 110.107 108.800 0.372 0.000 2.643 154 G HA2 0.512 4.503 3.960 0.052 0.000 0.305 154 G HA3 0.512 4.503 3.960 0.052 0.000 0.305 154 G C -1.324 173.763 174.900 0.313 0.000 1.387 154 G CA -0.606 44.606 45.100 0.186 0.000 0.982 154 G HN 0.444 nan 8.290 nan 0.000 0.501 155 E N 0.000 120.348 120.200 0.247 0.000 2.725 155 E HA 0.000 4.381 4.350 0.052 0.000 0.291 155 E CA 0.000 56.564 56.400 0.274 0.000 0.976 155 E CB 0.000 29.883 29.700 0.305 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440