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 3c8g_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLTEDDVLEQ LDAQDNLFSF XXTAHSILLQ GIRQFLPSLF VDNDEEIVEY DATA SEQUENCE AVXPLLAQSG PLDDIDVALR LIYALGKXDK WLYADITHFS QYWHYLNEQD DATA SEQUENCE ETPGFADDIT WDFISNVNSI TRNATLYDAL XAXXFADFAV WSEARFSGXV DATA SEQUENCE XTALTLAVTT TLXELT 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.686 174.700 -0.023 0.000 1.109 3 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 3 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 4 L N 5.598 126.804 121.223 -0.028 0.000 2.477 4 L HA 0.390 4.742 4.340 0.020 0.000 0.272 4 L C 1.266 178.119 176.870 -0.028 0.000 1.157 4 L CA 0.740 55.559 54.840 -0.036 0.000 0.889 4 L CB 0.650 42.681 42.059 -0.047 0.000 1.158 4 L HN 0.835 nan 8.230 nan 0.000 0.473 5 T N -0.649 113.888 114.554 -0.029 0.000 2.829 5 T HA 0.312 4.674 4.350 0.020 0.000 0.282 5 T C 0.975 175.660 174.700 -0.026 0.000 0.990 5 T CA -0.731 61.355 62.100 -0.023 0.000 1.028 5 T CB 1.266 70.123 68.868 -0.018 0.000 0.951 5 T HN 0.704 nan 8.240 nan 0.000 0.460 6 E N 1.312 121.500 120.200 -0.020 0.000 2.268 6 E HA -0.205 4.157 4.350 0.020 0.000 0.195 6 E C 0.948 177.539 176.600 -0.015 0.000 0.995 6 E CA 0.779 57.169 56.400 -0.018 0.000 0.836 6 E CB -0.036 29.658 29.700 -0.010 0.000 0.763 6 E HN 0.665 nan 8.360 nan 0.000 0.491 7 D N 1.431 121.823 120.400 -0.013 0.000 2.183 7 D HA -0.128 4.524 4.640 0.020 0.000 0.205 7 D C 1.507 177.798 176.300 -0.015 0.000 0.962 7 D CA 1.127 55.121 54.000 -0.010 0.000 0.849 7 D CB 0.015 40.810 40.800 -0.008 0.000 0.978 7 D HN 0.230 nan 8.370 nan 0.000 0.488 8 D N -0.585 119.803 120.400 -0.021 0.000 2.269 8 D HA -0.085 4.567 4.640 0.020 0.000 0.208 8 D C 1.960 178.237 176.300 -0.039 0.000 0.963 8 D CA 0.516 54.499 54.000 -0.027 0.000 0.864 8 D CB 0.309 41.091 40.800 -0.029 0.000 0.936 8 D HN -0.033 nan 8.370 nan 0.000 0.505 9 V N 0.389 120.278 119.914 -0.042 0.000 2.488 9 V HA -0.088 4.044 4.120 0.020 0.000 0.246 9 V C 2.360 178.425 176.094 -0.048 0.000 1.046 9 V CA 0.701 62.965 62.300 -0.059 0.000 1.053 9 V CB -0.179 31.606 31.823 -0.063 0.000 0.679 9 V HN 0.390 nan 8.190 nan 0.000 0.458 10 L N 0.202 121.412 121.223 -0.022 0.000 2.093 10 L HA -0.165 4.187 4.340 0.020 0.000 0.208 10 L C 2.524 179.396 176.870 0.003 0.000 1.085 10 L CA 2.310 57.151 54.840 0.001 0.000 0.755 10 L CB -0.792 41.273 42.059 0.009 0.000 0.904 10 L HN 0.553 nan 8.230 nan 0.000 0.435 11 E N -0.018 120.177 120.200 -0.008 0.000 2.031 11 E HA -0.254 4.107 4.350 0.020 0.000 0.193 11 E C 2.108 178.702 176.600 -0.010 0.000 0.994 11 E CA 1.291 57.688 56.400 -0.004 0.000 0.800 11 E CB -0.021 29.674 29.700 -0.008 0.000 0.752 11 E HN 0.438 nan 8.360 nan 0.000 0.447 12 Q N 0.111 119.891 119.800 -0.034 0.000 2.061 12 Q HA -0.170 4.182 4.340 0.020 0.000 0.204 12 Q C 2.450 178.411 176.000 -0.066 0.000 0.984 12 Q CA 1.822 57.591 55.803 -0.057 0.000 0.846 12 Q CB -0.105 28.579 28.738 -0.090 0.000 0.902 12 Q HN 0.385 nan 8.270 nan 0.000 0.421 13 L N -0.052 121.122 121.223 -0.082 0.000 2.109 13 L HA -0.168 4.184 4.340 0.020 0.000 0.207 13 L C 1.905 178.852 176.870 0.127 0.000 1.086 13 L CA 1.036 55.818 54.840 -0.096 0.000 0.760 13 L CB -0.178 41.807 42.059 -0.123 0.000 0.910 13 L HN 0.216 nan 8.230 nan 0.000 0.437 14 D N -0.061 120.400 120.400 0.101 0.000 2.219 14 D HA -0.131 4.520 4.640 0.020 0.000 0.205 14 D C 2.095 178.455 176.300 0.099 0.000 0.970 14 D CA 0.918 54.985 54.000 0.111 0.000 0.851 14 D CB 0.177 41.014 40.800 0.062 0.000 0.943 14 D HN 0.259 nan 8.370 nan 0.000 0.488 15 A N -0.303 122.559 122.820 0.070 0.000 2.216 15 A HA -0.068 4.264 4.320 0.020 0.000 0.214 15 A C 0.561 178.206 177.584 0.102 0.000 1.160 15 A CA 0.605 52.681 52.037 0.064 0.000 0.725 15 A CB -0.108 18.911 19.000 0.031 0.000 0.784 15 A HN 0.140 nan 8.150 nan 0.000 0.472 16 Q N 0.703 120.603 119.800 0.167 0.000 2.360 16 Q HA 0.235 4.587 4.340 0.020 0.000 0.254 16 Q C -0.344 175.846 176.000 0.317 0.000 0.975 16 Q CA 0.079 56.024 55.803 0.237 0.000 0.912 16 Q CB 1.088 29.998 28.738 0.286 0.000 1.212 16 Q HN 0.661 nan 8.270 nan 0.000 0.452 17 D N 1.041 121.589 120.400 0.246 0.000 2.349 17 D HA -0.091 4.561 4.640 0.020 0.000 0.224 17 D C -0.261 176.249 176.300 0.349 0.000 1.029 17 D CA 0.121 54.273 54.000 0.253 0.000 0.879 17 D CB 0.184 41.079 40.800 0.158 0.000 0.906 17 D HN 0.457 nan 8.370 nan 0.000 0.528 18 N N -1.156 117.749 118.700 0.342 0.000 2.277 18 N HA 0.104 4.856 4.740 0.020 0.000 0.286 18 N C 0.372 175.822 175.510 -0.100 0.000 1.140 18 N CA -1.003 52.147 53.050 0.167 0.000 0.799 18 N CB 1.155 39.715 38.487 0.121 0.000 1.596 18 N HN -0.148 nan 8.380 nan 0.000 0.473 19 L N 0.458 121.233 121.223 -0.747 0.000 2.021 19 L HA -0.177 4.174 4.340 0.020 0.000 0.215 19 L C 1.443 178.242 176.870 -0.119 0.000 1.074 19 L CA 2.096 56.485 54.840 -0.752 0.000 0.760 19 L CB -0.499 41.150 42.059 -0.684 0.000 0.889 19 L HN 0.791 nan 8.230 nan 0.000 0.433 20 F N 0.244 120.123 119.950 -0.118 0.000 2.102 20 F HA -0.224 4.314 4.527 0.017 0.000 0.298 20 F C 2.632 178.495 175.800 0.106 0.000 1.105 20 F CA 1.979 59.989 58.000 0.016 0.000 1.239 20 F CB -0.270 38.738 39.000 0.015 0.000 0.991 20 F HN 0.019 nan 8.300 nan 0.000 0.474 21 S N 0.271 116.053 115.700 0.136 0.000 2.368 21 S HA -0.125 4.357 4.470 0.020 0.000 0.225 21 S C 0.877 175.460 174.600 -0.028 0.000 1.030 21 S CA 0.545 58.762 58.200 0.028 0.000 0.999 21 S CB -0.705 62.588 63.200 0.154 0.000 0.844 21 S HN 0.340 nan 8.310 nan 0.000 0.459 26 A N 2.292 124.866 122.820 -0.410 0.000 1.903 26 A HA -0.279 4.053 4.320 0.020 0.000 0.219 26 A C 1.958 179.407 177.584 -0.225 0.000 1.191 26 A CA 2.679 54.545 52.037 -0.285 0.000 0.638 26 A CB -1.245 17.719 19.000 -0.061 0.000 0.823 26 A HN 0.770 nan 8.150 nan 0.000 0.451 27 H N -0.329 118.526 119.070 -0.358 0.000 2.321 27 H HA -0.114 4.453 4.556 0.017 0.000 0.300 27 H C 2.319 177.450 175.328 -0.329 0.000 1.087 27 H CA 2.051 57.880 56.048 -0.364 0.000 1.319 27 H CB -0.419 28.918 29.762 -0.709 0.000 1.379 27 H HN 0.449 nan 8.280 nan 0.000 0.501 28 S N 0.101 115.566 115.700 -0.392 0.000 2.359 28 S HA -0.095 4.386 4.470 0.020 0.000 0.224 28 S C 2.475 176.900 174.600 -0.293 0.000 1.035 28 S CA 1.330 59.329 58.200 -0.335 0.000 1.018 28 S CB -0.362 62.698 63.200 -0.232 0.000 0.876 28 S HN 0.466 nan 8.310 nan 0.000 0.448 29 I N 1.084 121.496 120.570 -0.264 0.000 2.286 29 I HA -0.160 4.022 4.170 0.020 0.000 0.248 29 I C 2.113 178.097 176.117 -0.222 0.000 1.115 29 I CA 0.952 62.122 61.300 -0.217 0.000 1.392 29 I CB -0.277 37.597 38.000 -0.209 0.000 1.065 29 I HN 0.310 nan 8.210 nan 0.000 0.418 30 L N -0.090 120.971 121.223 -0.269 0.000 2.072 30 L HA -0.191 4.161 4.340 0.020 0.000 0.205 30 L C 2.525 179.253 176.870 -0.238 0.000 1.079 30 L CA 1.025 55.713 54.840 -0.254 0.000 0.752 30 L CB -0.418 41.482 42.059 -0.264 0.000 0.906 30 L HN 0.307 nan 8.230 nan 0.000 0.436 31 L N -0.452 120.580 121.223 -0.320 0.000 2.017 31 L HA -0.278 4.074 4.340 0.020 0.000 0.208 31 L C 2.674 179.451 176.870 -0.155 0.000 1.073 31 L CA 1.516 56.199 54.840 -0.262 0.000 0.745 31 L CB -0.089 41.751 42.059 -0.366 0.000 0.894 31 L HN 0.328 nan 8.230 nan 0.000 0.432 32 Q N -0.282 119.425 119.800 -0.155 0.000 2.119 32 Q HA -0.110 4.242 4.340 0.020 0.000 0.201 32 Q C 1.992 177.950 176.000 -0.069 0.000 0.972 32 Q CA 1.559 57.304 55.803 -0.096 0.000 0.847 32 Q CB -0.753 27.929 28.738 -0.092 0.000 0.903 32 Q HN 0.589 nan 8.270 nan 0.000 0.433 33 G N 0.673 109.417 108.800 -0.093 0.000 2.476 33 G HA2 -0.244 3.728 3.960 0.020 0.000 0.218 33 G HA3 -0.244 3.728 3.960 0.020 0.000 0.218 33 G C 1.318 176.197 174.900 -0.035 0.000 1.164 33 G CA 0.871 45.929 45.100 -0.070 0.000 0.768 33 G HN 0.296 nan 8.290 nan 0.000 0.560 34 I N 0.576 121.108 120.570 -0.063 0.000 2.226 34 I HA -0.078 4.104 4.170 0.020 0.000 0.245 34 I C 2.835 178.991 176.117 0.065 0.000 1.100 34 I CA 1.099 62.383 61.300 -0.027 0.000 1.374 34 I CB -0.776 37.186 38.000 -0.063 0.000 1.057 34 I HN 0.189 nan 8.210 nan 0.000 0.413 35 R N 0.403 120.919 120.500 0.027 0.000 2.115 35 R HA -0.129 4.222 4.340 0.020 0.000 0.230 35 R C 2.241 178.576 176.300 0.058 0.000 1.111 35 R CA 0.864 56.991 56.100 0.046 0.000 0.976 35 R CB -0.030 30.277 30.300 0.013 0.000 0.870 35 R HN 0.559 nan 8.270 nan 0.000 0.445 36 Q N -0.602 119.229 119.800 0.052 0.000 2.172 36 Q HA -0.161 4.191 4.340 0.020 0.000 0.200 36 Q C 1.766 177.808 176.000 0.070 0.000 0.964 36 Q CA 1.076 56.906 55.803 0.046 0.000 0.855 36 Q CB -0.204 28.552 28.738 0.029 0.000 0.918 36 Q HN 0.333 nan 8.270 nan 0.000 0.444 37 F N 1.673 121.596 119.950 -0.044 0.000 2.206 37 F HA -0.160 4.378 4.527 0.018 0.000 0.298 37 F C 1.769 177.526 175.800 -0.071 0.000 1.090 37 F CA 0.499 58.464 58.000 -0.057 0.000 1.323 37 F CB 0.000 38.960 39.000 -0.068 0.000 1.028 37 F HN -0.058 nan 8.300 nan 0.000 0.492 38 L N 1.157 122.429 121.223 0.081 0.000 2.064 38 L HA -0.216 4.136 4.340 0.020 0.000 0.216 38 L C -0.533 176.222 176.870 -0.192 0.000 1.077 38 L CA 2.248 57.069 54.840 -0.031 0.000 0.766 38 L CB -2.575 39.550 42.059 0.109 0.000 0.890 38 L HN 0.081 nan 8.230 nan 0.000 0.435 39 P HA -0.157 nan 4.420 nan 0.000 0.217 39 P C 1.998 179.191 177.300 -0.178 0.000 1.148 39 P CA 1.488 64.585 63.100 -0.006 0.000 0.834 39 P CB -0.040 31.649 31.700 -0.017 0.000 0.783 40 S N -1.074 114.385 115.700 -0.402 0.000 2.420 40 S HA -0.122 4.360 4.470 0.020 0.000 0.237 40 S C 1.538 175.859 174.600 -0.465 0.000 1.023 40 S CA 0.993 58.887 58.200 -0.510 0.000 0.991 40 S CB -0.943 61.662 63.200 -0.992 0.000 0.792 40 S HN 0.157 nan 8.310 nan 0.000 0.488 41 L N -0.510 120.343 121.223 -0.616 0.000 2.554 41 L HA 0.210 4.562 4.340 0.020 0.000 0.226 41 L C -0.369 176.182 176.870 -0.531 0.000 1.137 41 L CA 0.172 54.612 54.840 -0.666 0.000 0.863 41 L CB -0.018 41.429 42.059 -1.019 0.000 0.985 41 L HN 0.153 nan 8.230 nan 0.000 0.451 42 F N -1.673 118.229 119.950 -0.079 0.000 2.561 42 F HA 0.390 4.928 4.527 0.019 0.000 0.321 42 F C 0.306 176.077 175.800 -0.049 0.000 1.065 42 F CA -1.658 56.312 58.000 -0.049 0.000 0.934 42 F CB 0.932 39.908 39.000 -0.039 0.000 1.215 42 F HN -0.507 nan 8.300 nan 0.000 0.471 43 V N 3.012 123.037 119.914 0.184 0.000 2.644 43 V HA -0.091 4.041 4.120 0.020 0.000 0.305 43 V C 0.506 176.636 176.094 0.061 0.000 1.053 43 V CA 0.670 63.020 62.300 0.083 0.000 1.186 43 V CB 0.140 32.000 31.823 0.062 0.000 0.895 43 V HN 0.737 nan 8.190 nan 0.000 0.490 44 D N 3.814 124.232 120.400 0.029 0.000 2.262 44 D HA -0.065 4.587 4.640 0.020 0.000 0.212 44 D C 1.499 177.803 176.300 0.007 0.000 0.964 44 D CA 1.179 55.187 54.000 0.013 0.000 0.875 44 D CB -0.054 40.745 40.800 -0.002 0.000 0.996 44 D HN 0.829 nan 8.370 nan 0.000 0.497 45 N N 0.358 119.063 118.700 0.008 0.000 2.461 45 N HA -0.090 4.662 4.740 0.020 0.000 0.188 45 N C -0.110 175.403 175.510 0.006 0.000 1.134 45 N CA 0.318 53.371 53.050 0.004 0.000 0.878 45 N CB 0.298 38.788 38.487 0.004 0.000 0.972 45 N HN -0.112 nan 8.380 nan 0.000 0.456 46 D N 0.529 120.934 120.400 0.008 0.000 2.453 46 D HA 0.036 4.687 4.640 0.020 0.000 0.238 46 D C 0.481 176.787 176.300 0.010 0.000 1.088 46 D CA -0.342 53.665 54.000 0.012 0.000 0.854 46 D CB 1.374 42.185 40.800 0.017 0.000 1.076 46 D HN 0.199 nan 8.370 nan 0.000 0.533 47 E N 3.226 123.432 120.200 0.009 0.000 2.119 47 E HA -0.309 4.053 4.350 0.020 0.000 0.221 47 E C 1.046 177.656 176.600 0.018 0.000 1.062 47 E CA 2.180 58.583 56.400 0.005 0.000 0.894 47 E CB 0.187 29.896 29.700 0.014 0.000 0.785 47 E HN 0.584 nan 8.360 nan 0.000 0.472 48 E N -0.119 120.122 120.200 0.069 0.000 2.031 48 E HA -0.172 4.190 4.350 0.020 0.000 0.193 48 E C 2.430 179.116 176.600 0.142 0.000 0.994 48 E CA 1.495 57.997 56.400 0.170 0.000 0.800 48 E CB -0.261 29.534 29.700 0.158 0.000 0.752 48 E HN 0.446 nan 8.360 nan 0.000 0.447 49 I N 0.947 121.556 120.570 0.065 0.000 2.286 49 I HA -0.236 3.945 4.170 0.020 0.000 0.248 49 I C 2.342 178.451 176.117 -0.014 0.000 1.115 49 I CA 0.764 62.081 61.300 0.029 0.000 1.392 49 I CB -0.185 37.821 38.000 0.010 0.000 1.065 49 I HN -0.006 nan 8.210 nan 0.000 0.418 50 V N 0.432 120.331 119.914 -0.025 0.000 2.407 50 V HA -0.210 3.921 4.120 0.020 0.000 0.245 50 V C 2.437 178.471 176.094 -0.101 0.000 1.041 50 V CA 1.789 64.055 62.300 -0.056 0.000 1.040 50 V CB -0.398 31.401 31.823 -0.040 0.000 0.671 50 V HN 0.351 nan 8.190 nan 0.000 0.455 51 E N -0.524 119.589 120.200 -0.144 0.000 2.107 51 E HA -0.141 4.221 4.350 0.020 0.000 0.191 51 E C 1.738 178.074 176.600 -0.440 0.000 0.982 51 E CA 1.510 57.716 56.400 -0.324 0.000 0.809 51 E CB -0.135 29.294 29.700 -0.452 0.000 0.756 51 E HN 0.754 nan 8.360 nan 0.000 0.459 52 Y N -2.003 118.268 120.300 -0.049 0.000 2.442 52 Y HA 0.437 4.998 4.550 0.018 0.000 0.250 52 Y C 1.457 177.314 175.900 -0.071 0.000 1.113 52 Y CA 0.256 58.326 58.100 -0.050 0.000 1.273 52 Y CB 0.885 39.321 38.460 -0.040 0.000 1.138 52 Y HN 0.163 nan 8.280 nan 0.000 0.522 53 A N -1.085 121.738 122.820 0.005 0.000 1.852 53 A HA 0.270 4.602 4.320 0.020 0.000 0.205 53 A C 0.739 178.204 177.584 -0.198 0.000 1.757 53 A CA 0.068 52.055 52.037 -0.085 0.000 1.088 53 A CB -0.567 18.373 19.000 -0.099 0.000 1.079 53 A HN -0.067 nan 8.150 nan 0.000 0.524 57 L N -0.073 121.108 121.223 -0.071 0.000 2.376 57 L HA 0.171 4.523 4.340 0.020 0.000 0.219 57 L C 1.401 178.272 176.870 0.003 0.000 1.133 57 L CA 1.562 56.365 54.840 -0.062 0.000 0.816 57 L CB -0.388 41.560 42.059 -0.186 0.000 0.933 57 L HN 0.115 nan 8.230 nan 0.000 0.449 58 L N -1.508 119.717 121.223 0.004 0.000 2.766 58 L HA 0.354 4.706 4.340 0.020 0.000 0.242 58 L C 0.932 177.817 176.870 0.025 0.000 1.136 58 L CA -0.349 54.517 54.840 0.043 0.000 0.933 58 L CB -0.059 42.036 42.059 0.060 0.000 1.241 58 L HN 0.045 nan 8.230 nan 0.000 0.522 59 A N 0.564 123.389 122.820 0.010 0.000 2.425 59 A HA 0.085 4.417 4.320 0.020 0.000 0.242 59 A C 0.445 178.037 177.584 0.014 0.000 1.077 59 A CA -0.011 52.029 52.037 0.005 0.000 0.781 59 A CB 0.210 19.209 19.000 -0.001 0.000 1.020 59 A HN 0.334 nan 8.150 nan 0.000 0.494 60 Q N 0.940 120.746 119.800 0.010 0.000 2.283 60 Q HA 0.094 4.446 4.340 0.020 0.000 0.301 60 Q C 0.257 176.269 176.000 0.019 0.000 1.063 60 Q CA 1.260 57.071 55.803 0.014 0.000 0.952 60 Q CB 0.096 28.839 28.738 0.009 0.000 1.166 60 Q HN 1.032 nan 8.270 nan 0.000 0.381 61 S N 0.872 116.589 115.700 0.027 0.000 2.929 61 S HA -0.198 4.284 4.470 0.020 0.000 0.271 61 S C 0.487 175.107 174.600 0.034 0.000 1.295 61 S CA 0.626 58.846 58.200 0.033 0.000 1.277 61 S CB -1.738 61.479 63.200 0.028 0.000 1.557 61 S HN 1.015 nan 8.310 nan 0.000 0.666 62 G N 2.007 110.826 108.800 0.032 0.000 2.583 62 G HA2 0.394 4.366 3.960 0.020 0.000 0.275 62 G HA3 0.394 4.366 3.960 0.020 0.000 0.275 62 G C -0.775 174.151 174.900 0.043 0.000 1.342 62 G CA -0.193 44.926 45.100 0.032 0.000 1.030 62 G HN 0.300 nan 8.290 nan 0.000 0.520 63 P HA 0.018 nan 4.420 nan 0.000 0.239 63 P C 0.763 178.105 177.300 0.069 0.000 1.184 63 P CA 0.869 64.000 63.100 0.053 0.000 0.760 63 P CB 0.153 31.880 31.700 0.045 0.000 0.884 64 L N -1.016 120.251 121.223 0.074 0.000 3.184 64 L HA 0.285 4.637 4.340 0.020 0.000 0.283 64 L C 0.755 177.671 176.870 0.077 0.000 1.218 64 L CA -0.008 54.887 54.840 0.090 0.000 1.028 64 L CB 0.285 42.415 42.059 0.120 0.000 1.400 64 L HN -0.270 nan 8.230 nan 0.000 0.591 65 D N 1.772 122.212 120.400 0.066 0.000 3.085 65 D HA 0.058 4.710 4.640 0.020 0.000 0.243 65 D C -0.649 175.694 176.300 0.071 0.000 1.232 65 D CA 0.378 54.411 54.000 0.056 0.000 0.913 65 D CB 0.156 40.984 40.800 0.046 0.000 1.108 65 D HN 0.113 nan 8.370 nan 0.000 0.468 66 D N 1.181 121.630 120.400 0.082 0.000 2.613 66 D HA 0.010 4.662 4.640 0.020 0.000 0.230 66 D C 1.146 177.510 176.300 0.108 0.000 1.365 66 D CA -0.524 53.543 54.000 0.113 0.000 0.976 66 D CB 1.050 41.922 40.800 0.120 0.000 1.415 66 D HN 0.092 nan 8.370 nan 0.000 0.589 67 I N 3.112 123.746 120.570 0.107 0.000 2.248 67 I HA -0.291 3.891 4.170 0.020 0.000 0.248 67 I C 1.301 177.478 176.117 0.100 0.000 1.107 67 I CA 1.548 62.888 61.300 0.068 0.000 1.373 67 I CB 0.365 38.378 38.000 0.021 0.000 1.055 67 I HN 0.394 nan 8.210 nan 0.000 0.418 68 D N -0.007 120.485 120.400 0.152 0.000 2.077 68 D HA -0.181 4.471 4.640 0.020 0.000 0.196 68 D C 2.234 178.615 176.300 0.136 0.000 0.986 68 D CA 1.941 56.028 54.000 0.146 0.000 0.829 68 D CB -0.829 40.073 40.800 0.170 0.000 0.983 68 D HN 0.436 nan 8.370 nan 0.000 0.453 69 V N 0.465 120.455 119.914 0.127 0.000 2.343 69 V HA -0.126 4.006 4.120 0.020 0.000 0.247 69 V C 2.295 178.462 176.094 0.120 0.000 1.051 69 V CA 2.143 64.514 62.300 0.119 0.000 1.036 69 V CB -0.878 31.007 31.823 0.103 0.000 0.654 69 V HN 0.135 nan 8.190 nan 0.000 0.451 70 A N 0.490 123.376 122.820 0.109 0.000 1.892 70 A HA -0.142 4.190 4.320 0.020 0.000 0.218 70 A C 2.296 179.943 177.584 0.105 0.000 1.188 70 A CA 2.447 54.545 52.037 0.102 0.000 0.631 70 A CB -0.769 18.278 19.000 0.079 0.000 0.822 70 A HN 0.625 nan 8.150 nan 0.000 0.447 71 L N -1.360 119.929 121.223 0.110 0.000 2.005 71 L HA -0.182 4.170 4.340 0.020 0.000 0.207 71 L C 2.916 179.943 176.870 0.260 0.000 1.072 71 L CA 1.544 56.473 54.840 0.149 0.000 0.744 71 L CB -0.446 41.678 42.059 0.108 0.000 0.895 71 L HN 0.360 nan 8.230 nan 0.000 0.433 72 R N -0.353 120.314 120.500 0.279 0.000 2.103 72 R HA -0.221 4.131 4.340 0.020 0.000 0.242 72 R C 2.265 178.652 176.300 0.145 0.000 1.142 72 R CA 1.360 57.602 56.100 0.237 0.000 0.960 72 R CB -0.478 29.940 30.300 0.198 0.000 0.858 72 R HN 0.363 nan 8.270 nan 0.000 0.439 73 L N 0.807 122.105 121.223 0.126 0.000 1.994 73 L HA -0.208 4.144 4.340 0.020 0.000 0.208 73 L C 2.281 179.197 176.870 0.076 0.000 1.071 73 L CA 1.706 56.604 54.840 0.096 0.000 0.745 73 L CB -0.291 41.835 42.059 0.111 0.000 0.892 73 L HN 0.244 nan 8.230 nan 0.000 0.431 74 I N -1.651 118.976 120.570 0.094 0.000 2.226 74 I HA -0.366 3.816 4.170 0.020 0.000 0.245 74 I C 2.489 178.660 176.117 0.089 0.000 1.100 74 I CA 1.263 62.618 61.300 0.091 0.000 1.374 74 I CB -0.563 37.475 38.000 0.064 0.000 1.057 74 I HN 0.252 nan 8.210 nan 0.000 0.413 75 Y N 1.877 122.119 120.300 -0.096 0.000 2.070 75 Y HA -0.287 4.274 4.550 0.019 0.000 0.279 75 Y C 2.686 178.487 175.900 -0.165 0.000 1.134 75 Y CA 1.142 59.109 58.100 -0.222 0.000 1.113 75 Y CB -0.983 37.153 38.460 -0.540 0.000 0.981 75 Y HN 0.129 nan 8.280 nan 0.000 0.487 76 A N 0.188 122.949 122.820 -0.098 0.000 1.954 76 A HA -0.259 4.073 4.320 0.020 0.000 0.222 76 A C 2.127 179.650 177.584 -0.102 0.000 1.199 76 A CA 2.361 54.326 52.037 -0.119 0.000 0.657 76 A CB -1.444 17.537 19.000 -0.031 0.000 0.823 76 A HN 0.534 nan 8.150 nan 0.000 0.463 77 L N -0.917 120.272 121.223 -0.056 0.000 2.612 77 L HA 0.242 4.594 4.340 0.020 0.000 0.230 77 L C 1.419 178.253 176.870 -0.059 0.000 1.140 77 L CA 0.283 55.096 54.840 -0.046 0.000 0.896 77 L CB -0.567 41.476 42.059 -0.027 0.000 1.065 77 L HN 0.591 nan 8.230 nan 0.000 0.447 78 G N 0.841 109.578 108.800 -0.104 0.000 2.295 78 G HA2 -0.266 3.706 3.960 0.020 0.000 0.287 78 G HA3 -0.266 3.706 3.960 0.020 0.000 0.287 78 G C 0.168 175.044 174.900 -0.040 0.000 1.055 78 G CA 0.294 45.328 45.100 -0.110 0.000 0.922 78 G HN 0.399 nan 8.290 nan 0.000 0.503 82 K N 0.167 120.640 120.400 0.122 0.000 2.074 82 K HA -0.130 4.202 4.320 0.020 0.000 0.209 82 K C 1.745 178.367 176.600 0.038 0.000 1.048 82 K CA 2.008 58.373 56.287 0.131 0.000 0.926 82 K CB -0.338 32.287 32.500 0.208 0.000 0.713 82 K HN 0.674 nan 8.250 nan 0.000 0.444 83 W N 0.903 122.218 121.300 0.026 0.000 2.338 83 W HA -0.228 4.445 4.660 0.021 0.000 0.304 83 W C 1.558 178.054 176.519 -0.038 0.000 1.212 83 W CA 0.256 57.596 57.345 -0.009 0.000 1.264 83 W CB -0.956 28.498 29.460 -0.010 0.000 1.142 83 W HN 0.105 nan 8.180 nan 0.000 0.512 84 L N 0.576 121.347 121.223 -0.754 0.000 2.109 84 L HA -0.097 4.254 4.340 0.020 0.000 0.207 84 L C 2.787 179.417 176.870 -0.400 0.000 1.086 84 L CA 1.840 56.210 54.840 -0.783 0.000 0.760 84 L CB -1.515 39.803 42.059 -1.235 0.000 0.910 84 L HN 0.090 nan 8.230 nan 0.000 0.437 85 Y N 0.004 119.993 120.300 -0.518 0.000 2.181 85 Y HA -0.208 4.353 4.550 0.018 0.000 0.288 85 Y C 2.369 178.025 175.900 -0.406 0.000 1.146 85 Y CA 1.826 59.604 58.100 -0.537 0.000 1.164 85 Y CB -0.410 37.448 38.460 -1.004 0.000 0.982 85 Y HN 0.227 nan 8.280 nan 0.000 0.515 86 A N 0.414 123.043 122.820 -0.318 0.000 1.892 86 A HA -0.248 4.084 4.320 0.020 0.000 0.218 86 A C 1.891 179.253 177.584 -0.370 0.000 1.188 86 A CA 2.269 54.079 52.037 -0.377 0.000 0.631 86 A CB -1.031 17.898 19.000 -0.120 0.000 0.822 86 A HN 0.556 nan 8.150 nan 0.000 0.447 87 D N -0.092 120.245 120.400 -0.105 0.000 2.084 87 D HA -0.117 4.535 4.640 0.020 0.000 0.194 87 D C 1.867 178.250 176.300 0.139 0.000 0.990 87 D CA 1.420 55.477 54.000 0.095 0.000 0.826 87 D CB -0.351 40.551 40.800 0.170 0.000 0.971 87 D HN 0.529 nan 8.370 nan 0.000 0.453 88 I N 0.528 121.063 120.570 -0.058 0.000 2.315 88 I HA -0.205 3.977 4.170 0.020 0.000 0.248 88 I C 2.217 178.327 176.117 -0.011 0.000 1.117 88 I CA 0.940 62.222 61.300 -0.031 0.000 1.404 88 I CB -0.479 37.420 38.000 -0.169 0.000 1.071 88 I HN -0.025 nan 8.210 nan 0.000 0.419 89 T N -0.278 114.110 114.554 -0.277 0.000 2.665 89 T HA -0.233 4.129 4.350 0.020 0.000 0.268 89 T C 1.894 176.609 174.700 0.025 0.000 1.035 89 T CA 1.610 63.546 62.100 -0.273 0.000 1.151 89 T CB -0.441 68.028 68.868 -0.665 0.000 0.862 89 T HN 0.327 nan 8.240 nan 0.000 0.438 90 H N -0.089 119.048 119.070 0.112 0.000 2.352 90 H HA 0.004 4.572 4.556 0.019 0.000 0.299 90 H C 2.121 177.745 175.328 0.495 0.000 1.097 90 H CA 0.999 57.202 56.048 0.258 0.000 1.311 90 H CB -0.828 29.024 29.762 0.149 0.000 1.377 90 H HN 0.373 nan 8.280 nan 0.000 0.504 91 F N 0.245 120.502 119.950 0.511 0.000 2.269 91 F HA -0.179 4.358 4.527 0.018 0.000 0.301 91 F C 2.885 178.885 175.800 0.333 0.000 1.082 91 F CA 1.321 59.605 58.000 0.474 0.000 1.360 91 F CB -0.113 39.084 39.000 0.329 0.000 1.041 91 F HN 0.070 nan 8.300 nan 0.000 0.512 92 S N -0.705 115.264 115.700 0.449 0.000 2.371 92 S HA -0.135 4.347 4.470 0.020 0.000 0.221 92 S C 1.982 176.837 174.600 0.425 0.000 1.036 92 S CA 0.821 59.255 58.200 0.389 0.000 0.965 92 S CB -0.164 63.224 63.200 0.313 0.000 0.845 92 S HN 0.410 nan 8.310 nan 0.000 0.475 93 Q N -0.595 119.445 119.800 0.400 0.000 2.096 93 Q HA -0.188 4.164 4.340 0.020 0.000 0.204 93 Q C 1.832 178.054 176.000 0.371 0.000 0.982 93 Q CA 1.946 57.975 55.803 0.377 0.000 0.850 93 Q CB -0.400 28.518 28.738 0.299 0.000 0.901 93 Q HN 0.763 nan 8.270 nan 0.000 0.422 94 Y N 0.143 120.512 120.300 0.114 0.000 2.242 94 Y HA -0.248 4.314 4.550 0.020 0.000 0.291 94 Y C 2.140 178.058 175.900 0.030 0.000 1.137 94 Y CA 0.558 58.613 58.100 -0.074 0.000 1.181 94 Y CB -0.049 38.045 38.460 -0.610 0.000 0.989 94 Y HN 0.361 nan 8.280 nan 0.000 0.527 95 W N 0.835 122.076 121.300 -0.099 0.000 2.358 95 W HA -0.256 4.412 4.660 0.014 0.000 0.303 95 W C 1.847 178.266 176.519 -0.166 0.000 1.208 95 W CA 1.864 59.064 57.345 -0.242 0.000 1.274 95 W CB -0.618 28.676 29.460 -0.277 0.000 1.138 95 W HN 0.232 nan 8.180 nan 0.000 0.515 96 H N -0.619 118.287 119.070 -0.275 0.000 2.290 96 H HA -0.236 4.329 4.556 0.016 0.000 0.298 96 H C 1.991 177.159 175.328 -0.267 0.000 1.087 96 H CA 2.233 58.075 56.048 -0.343 0.000 1.291 96 H CB -1.283 28.436 29.762 -0.071 0.000 1.369 96 H HN 0.283 nan 8.280 nan 0.000 0.492 97 Y N 1.409 121.696 120.300 -0.021 0.000 2.114 97 Y HA -0.237 4.325 4.550 0.021 0.000 0.282 97 Y C 2.596 178.414 175.900 -0.137 0.000 1.165 97 Y CA 1.404 59.488 58.100 -0.026 0.000 1.148 97 Y CB -0.573 37.959 38.460 0.120 0.000 0.972 97 Y HN 0.022 nan 8.280 nan 0.000 0.504 98 L N -0.006 121.152 121.223 -0.109 0.000 2.056 98 L HA -0.238 4.114 4.340 0.020 0.000 0.207 98 L C 2.361 179.071 176.870 -0.267 0.000 1.078 98 L CA 1.873 56.619 54.840 -0.157 0.000 0.749 98 L CB -0.623 41.352 42.059 -0.139 0.000 0.901 98 L HN 0.343 nan 8.230 nan 0.000 0.433 99 N N -0.375 117.922 118.700 -0.671 0.000 2.457 99 N HA -0.118 4.633 4.740 0.020 0.000 0.180 99 N C 1.229 176.510 175.510 -0.382 0.000 1.050 99 N CA 0.544 53.186 53.050 -0.681 0.000 0.906 99 N CB 0.390 37.994 38.487 -1.473 0.000 0.968 99 N HN 0.418 nan 8.380 nan 0.000 0.445 100 E N -1.107 118.884 120.200 -0.349 0.000 2.514 100 E HA 0.063 4.425 4.350 0.020 0.000 0.215 100 E C 0.967 177.407 176.600 -0.267 0.000 0.946 100 E CA 0.050 56.303 56.400 -0.245 0.000 1.038 100 E CB 0.751 30.347 29.700 -0.174 0.000 1.069 100 E HN 0.121 nan 8.360 nan 0.000 0.503 101 Q N -0.209 119.354 119.800 -0.395 0.000 2.519 101 Q HA 0.124 4.476 4.340 0.020 0.000 0.248 101 Q C -1.033 174.713 176.000 -0.424 0.000 0.804 101 Q CA 0.393 55.914 55.803 -0.470 0.000 0.979 101 Q CB 1.393 29.647 28.738 -0.808 0.000 1.282 101 Q HN -0.026 nan 8.270 nan 0.000 0.558 102 D N -0.538 119.591 120.400 -0.451 0.000 2.484 102 D HA 0.090 4.742 4.640 0.020 0.000 0.206 102 D C -0.777 175.451 176.300 -0.119 0.000 1.322 102 D CA 0.065 53.928 54.000 -0.227 0.000 0.913 102 D CB 1.017 41.744 40.800 -0.121 0.000 1.559 102 D HN 0.011 nan 8.370 nan 0.000 0.565 103 E N 0.673 120.787 120.200 -0.144 0.000 2.481 103 E HA 0.022 4.383 4.350 0.020 0.000 0.195 103 E C 1.784 178.347 176.600 -0.062 0.000 1.047 103 E CA 0.933 57.248 56.400 -0.142 0.000 0.867 103 E CB -0.187 29.171 29.700 -0.569 0.000 0.858 103 E HN 0.530 nan 8.360 nan 0.000 0.513 104 T N -2.274 112.261 114.554 -0.031 0.000 3.043 104 T HA 0.101 4.463 4.350 0.020 0.000 0.263 104 T C -1.531 173.193 174.700 0.040 0.000 1.094 104 T CA -0.532 61.561 62.100 -0.011 0.000 1.127 104 T CB -1.170 67.690 68.868 -0.014 0.000 0.905 104 T HN -0.042 nan 8.240 nan 0.000 0.490 105 P HA 0.381 nan 4.420 nan 0.000 0.264 105 P C 0.455 177.782 177.300 0.044 0.000 1.193 105 P CA 0.048 63.213 63.100 0.108 0.000 0.763 105 P CB 0.598 32.416 31.700 0.196 0.000 0.810 106 G N 0.980 109.810 108.800 0.049 0.000 2.531 106 G HA2 0.287 4.259 3.960 0.020 0.000 0.313 106 G HA3 0.287 4.259 3.960 0.020 0.000 0.313 106 G C 0.400 175.318 174.900 0.031 0.000 1.238 106 G CA -0.734 44.349 45.100 -0.028 0.000 0.994 106 G HN 0.348 nan 8.290 nan 0.000 0.493 107 F N 0.366 120.400 119.950 0.140 0.000 2.154 107 F HA -0.148 4.391 4.527 0.021 0.000 0.301 107 F C 2.828 178.778 175.800 0.250 0.000 1.087 107 F CA 1.637 59.714 58.000 0.128 0.000 1.274 107 F CB 0.115 39.130 39.000 0.025 0.000 1.009 107 F HN 0.376 nan 8.300 nan 0.000 0.485 108 A N -1.362 121.747 122.820 0.483 0.000 2.275 108 A HA 0.056 4.388 4.320 0.020 0.000 0.212 108 A C 0.385 178.222 177.584 0.423 0.000 1.201 108 A CA -0.088 52.305 52.037 0.593 0.000 0.843 108 A CB -0.464 18.861 19.000 0.542 0.000 0.873 108 A HN 0.045 nan 8.150 nan 0.000 0.492 109 D N 0.326 120.921 120.400 0.325 0.000 2.344 109 D HA 0.111 4.762 4.640 0.020 0.000 0.244 109 D C 0.151 176.600 176.300 0.249 0.000 1.134 109 D CA -0.245 53.894 54.000 0.231 0.000 0.930 109 D CB 0.623 41.530 40.800 0.178 0.000 1.175 109 D HN 0.020 nan 8.370 nan 0.000 0.437 110 D N 0.568 121.065 120.400 0.162 0.000 2.149 110 D HA -0.174 4.478 4.640 0.020 0.000 0.194 110 D C 1.850 178.275 176.300 0.209 0.000 1.001 110 D CA 0.747 54.856 54.000 0.182 0.000 0.849 110 D CB -0.132 40.726 40.800 0.097 0.000 0.939 110 D HN 0.440 nan 8.370 nan 0.000 0.449 111 I N 0.167 120.815 120.570 0.130 0.000 2.315 111 I HA -0.260 3.921 4.170 0.020 0.000 0.248 111 I C 2.239 178.357 176.117 0.001 0.000 1.117 111 I CA 1.753 63.069 61.300 0.027 0.000 1.404 111 I CB -0.090 37.900 38.000 -0.016 0.000 1.071 111 I HN 0.055 nan 8.210 nan 0.000 0.419 112 T N -1.224 113.427 114.554 0.160 0.000 2.985 112 T HA -0.219 4.143 4.350 0.020 0.000 0.266 112 T C 1.814 176.689 174.700 0.292 0.000 1.076 112 T CA 0.705 62.931 62.100 0.209 0.000 1.135 112 T CB -0.641 68.442 68.868 0.359 0.000 0.890 112 T HN 0.673 nan 8.240 nan 0.000 0.480 113 W N 1.968 123.386 121.300 0.198 0.000 2.379 113 W HA -0.101 4.571 4.660 0.020 0.000 0.307 113 W C 1.138 177.738 176.519 0.135 0.000 1.200 113 W CA 1.449 58.932 57.345 0.230 0.000 1.297 113 W CB -0.354 29.275 29.460 0.283 0.000 1.140 113 W HN 0.258 nan 8.180 nan 0.000 0.507 114 D N 0.229 120.662 120.400 0.055 0.000 2.133 114 D HA -0.239 4.412 4.640 0.020 0.000 0.195 114 D C 1.807 177.958 176.300 -0.249 0.000 0.997 114 D CA 1.869 55.801 54.000 -0.113 0.000 0.840 114 D CB -1.124 39.649 40.800 -0.046 0.000 0.947 114 D HN 0.272 nan 8.370 nan 0.000 0.452 115 F N 1.615 121.321 119.950 -0.406 0.000 2.113 115 F HA -0.110 4.429 4.527 0.020 0.000 0.297 115 F C 2.134 177.688 175.800 -0.410 0.000 1.103 115 F CA 1.087 58.786 58.000 -0.501 0.000 1.248 115 F CB -0.244 38.318 39.000 -0.730 0.000 0.999 115 F HN -0.030 nan 8.300 nan 0.000 0.475 116 I N -1.203 119.069 120.570 -0.496 0.000 2.756 116 I HA -0.113 4.069 4.170 0.020 0.000 0.262 116 I C 1.704 177.431 176.117 -0.651 0.000 1.225 116 I CA 1.384 62.322 61.300 -0.604 0.000 1.472 116 I CB -0.839 36.988 38.000 -0.288 0.000 1.094 116 I HN 0.074 nan 8.210 nan 0.000 0.454 117 S N 1.802 117.082 115.700 -0.700 0.000 2.453 117 S HA 0.003 4.485 4.470 0.020 0.000 0.231 117 S C 1.237 175.556 174.600 -0.469 0.000 1.005 117 S CA 0.873 58.718 58.200 -0.591 0.000 0.949 117 S CB -0.394 62.520 63.200 -0.476 0.000 0.774 117 S HN 0.584 nan 8.310 nan 0.000 0.510 118 N N 1.102 119.513 118.700 -0.482 0.000 2.238 118 N HA 0.191 4.943 4.740 0.020 0.000 0.222 118 N C -0.818 174.500 175.510 -0.320 0.000 1.133 118 N CA 0.100 52.922 53.050 -0.380 0.000 0.854 118 N CB 0.922 39.136 38.487 -0.455 0.000 1.041 118 N HN 0.148 nan 8.380 nan 0.000 0.510 119 V N 2.013 121.680 119.914 -0.411 0.000 2.364 119 V HA 0.177 4.308 4.120 0.020 0.000 0.272 119 V C 1.236 177.223 176.094 -0.178 0.000 1.036 119 V CA -0.582 61.570 62.300 -0.247 0.000 0.880 119 V CB 1.329 32.952 31.823 -0.333 0.000 0.991 119 V HN 0.171 nan 8.190 nan 0.000 0.460 120 N N 2.912 121.584 118.700 -0.046 0.000 2.244 120 N HA -0.124 4.627 4.740 0.020 0.000 0.183 120 N C 2.016 177.447 175.510 -0.132 0.000 1.016 120 N CA 1.515 54.516 53.050 -0.081 0.000 0.866 120 N CB 0.141 38.650 38.487 0.037 0.000 0.980 120 N HN 0.774 nan 8.380 nan 0.000 0.430 121 S N 0.356 116.038 115.700 -0.030 0.000 2.481 121 S HA 0.054 4.536 4.470 0.020 0.000 0.231 121 S C 1.960 176.518 174.600 -0.070 0.000 0.996 121 S CA 0.329 58.496 58.200 -0.055 0.000 0.942 121 S CB -0.241 63.011 63.200 0.087 0.000 0.768 121 S HN 0.211 nan 8.310 nan 0.000 0.520 122 I N 1.095 121.606 120.570 -0.100 0.000 2.385 122 I HA -0.065 4.117 4.170 0.020 0.000 0.244 122 I C 2.762 178.741 176.117 -0.229 0.000 1.089 122 I CA 1.101 62.327 61.300 -0.123 0.000 1.410 122 I CB -0.695 37.219 38.000 -0.143 0.000 1.117 122 I HN 0.232 nan 8.210 nan 0.000 0.429 123 T N 0.632 114.930 114.554 -0.426 0.000 2.833 123 T HA -0.136 4.226 4.350 0.020 0.000 0.269 123 T C 1.984 176.515 174.700 -0.281 0.000 1.054 123 T CA 1.343 63.069 62.100 -0.624 0.000 1.135 123 T CB -0.148 68.349 68.868 -0.618 0.000 0.869 123 T HN 0.222 nan 8.240 nan 0.000 0.466 124 R N 1.040 121.414 120.500 -0.210 0.000 2.200 124 R HA 0.104 4.456 4.340 0.020 0.000 0.208 124 R C 1.068 177.307 176.300 -0.102 0.000 1.033 124 R CA 0.211 56.211 56.100 -0.165 0.000 1.000 124 R CB -0.026 30.126 30.300 -0.246 0.000 0.906 124 R HN 0.121 nan 8.270 nan 0.000 0.462 125 N N 1.653 120.309 118.700 -0.074 0.000 2.971 125 N HA 0.014 4.766 4.740 0.020 0.000 0.294 125 N C 0.654 176.198 175.510 0.056 0.000 1.210 125 N CA 0.048 53.090 53.050 -0.013 0.000 1.157 125 N CB 0.614 39.101 38.487 -0.001 0.000 1.450 125 N HN 0.156 nan 8.380 nan 0.000 0.527 126 A N 1.864 124.715 122.820 0.053 0.000 1.909 126 A HA -0.288 4.044 4.320 0.020 0.000 0.221 126 A C 2.276 179.933 177.584 0.122 0.000 1.223 126 A CA 2.619 54.720 52.037 0.106 0.000 0.658 126 A CB -1.275 17.761 19.000 0.061 0.000 0.831 126 A HN 0.595 nan 8.150 nan 0.000 0.462 127 T N -1.253 113.348 114.554 0.077 0.000 2.684 127 T HA -0.139 4.223 4.350 0.020 0.000 0.267 127 T C 1.821 176.572 174.700 0.084 0.000 1.036 127 T CA 1.649 63.789 62.100 0.066 0.000 1.148 127 T CB -0.369 68.523 68.868 0.041 0.000 0.863 127 T HN 0.326 nan 8.240 nan 0.000 0.436 128 L N -0.579 120.699 121.223 0.093 0.000 2.046 128 L HA -0.023 4.329 4.340 0.020 0.000 0.208 128 L C 2.242 179.221 176.870 0.183 0.000 1.077 128 L CA 2.111 57.016 54.840 0.108 0.000 0.747 128 L CB -0.947 41.162 42.059 0.084 0.000 0.896 128 L HN 0.536 nan 8.230 nan 0.000 0.432 129 Y N 0.880 121.215 120.300 0.059 0.000 2.145 129 Y HA -0.301 4.261 4.550 0.020 0.000 0.286 129 Y C 2.395 178.392 175.900 0.162 0.000 1.145 129 Y CA 1.766 59.925 58.100 0.099 0.000 1.148 129 Y CB 0.061 38.549 38.460 0.046 0.000 0.981 129 Y HN 0.271 nan 8.280 nan 0.000 0.507 130 D N 0.381 120.817 120.400 0.060 0.000 2.158 130 D HA -0.244 4.408 4.640 0.020 0.000 0.197 130 D C 2.167 178.485 176.300 0.029 0.000 0.995 130 D CA 1.471 55.465 54.000 -0.011 0.000 0.846 130 D CB -0.507 40.315 40.800 0.037 0.000 0.941 130 D HN 0.525 nan 8.370 nan 0.000 0.456 131 A N 0.285 123.148 122.820 0.071 0.000 1.898 131 A HA -0.060 4.272 4.320 0.020 0.000 0.216 131 A C 1.219 178.875 177.584 0.121 0.000 1.181 131 A CA 0.405 52.492 52.037 0.083 0.000 0.620 131 A CB -0.392 18.651 19.000 0.071 0.000 0.819 131 A HN 0.109 nan 8.150 nan 0.000 0.442 138 A N -0.136 122.698 122.820 0.024 0.000 2.310 138 A HA -0.032 4.300 4.320 0.020 0.000 0.206 138 A C -0.130 177.508 177.584 0.089 0.000 1.253 138 A CA 1.370 53.430 52.037 0.039 0.000 0.768 138 A CB -1.207 17.890 19.000 0.163 0.000 0.755 138 A HN 0.289 nan 8.150 nan 0.000 0.505 139 D N -0.569 119.791 120.400 -0.066 0.000 2.396 139 D HA 0.470 5.121 4.640 0.020 0.000 0.225 139 D C -1.008 175.259 176.300 -0.054 0.000 1.121 139 D CA -0.196 53.835 54.000 0.051 0.000 0.853 139 D CB 0.137 40.978 40.800 0.069 0.000 1.043 139 D HN 0.151 nan 8.370 nan 0.000 0.500 140 F N 2.345 122.298 119.950 0.006 0.000 2.368 140 F HA 0.362 4.901 4.527 0.020 0.000 0.362 140 F C 1.350 177.155 175.800 0.008 0.000 1.137 140 F CA -1.029 56.966 58.000 -0.008 0.000 1.161 140 F CB 0.681 39.676 39.000 -0.007 0.000 1.265 140 F HN 0.495 nan 8.300 nan 0.000 0.530 141 A N 2.438 125.323 122.820 0.108 0.000 2.715 141 A HA -0.203 4.129 4.320 0.020 0.000 0.301 141 A C 0.727 178.384 177.584 0.122 0.000 1.515 141 A CA 1.147 53.245 52.037 0.101 0.000 0.816 141 A CB -1.891 17.157 19.000 0.081 0.000 1.004 141 A HN 0.591 nan 8.150 nan 0.000 0.483 142 V N -1.741 118.260 119.914 0.145 0.000 3.252 142 V HA 0.146 4.278 4.120 0.020 0.000 0.320 142 V C 0.415 176.588 176.094 0.132 0.000 1.459 142 V CA -0.080 62.291 62.300 0.118 0.000 1.095 142 V CB 0.016 31.902 31.823 0.105 0.000 0.997 142 V HN 0.726 nan 8.190 nan 0.000 0.469 143 W N 1.566 122.836 121.300 -0.051 0.000 2.397 143 W HA 0.304 4.975 4.660 0.019 0.000 0.327 143 W C 0.633 177.121 176.519 -0.051 0.000 1.421 143 W CA 0.483 57.775 57.345 -0.088 0.000 1.288 143 W CB 0.858 30.222 29.460 -0.159 0.000 1.312 143 W HN 0.124 nan 8.180 nan 0.000 0.559 144 S N 5.235 120.648 115.700 -0.478 0.000 2.498 144 S HA 0.088 4.570 4.470 0.020 0.000 0.324 144 S C 0.958 174.961 174.600 -0.996 0.000 1.071 144 S CA -0.572 57.297 58.200 -0.551 0.000 1.113 144 S CB 0.930 63.971 63.200 -0.265 0.000 0.976 144 S HN 0.752 nan 8.310 nan 0.000 0.462 145 E N 4.271 123.719 120.200 -1.252 0.000 2.058 145 E HA -0.158 4.204 4.350 0.020 0.000 0.194 145 E C 1.961 178.337 176.600 -0.373 0.000 0.997 145 E CA 1.374 57.135 56.400 -1.066 0.000 0.801 145 E CB -0.160 29.134 29.700 -0.676 0.000 0.746 145 E HN 0.841 nan 8.360 nan 0.000 0.450 146 A N 1.608 124.268 122.820 -0.266 0.000 1.908 146 A HA -0.237 4.095 4.320 0.020 0.000 0.218 146 A C 2.187 179.690 177.584 -0.135 0.000 1.181 146 A CA 1.842 53.797 52.037 -0.137 0.000 0.627 146 A CB -0.594 18.344 19.000 -0.103 0.000 0.818 146 A HN 0.285 nan 8.150 nan 0.000 0.445 147 R N -1.869 118.533 120.500 -0.163 0.000 2.073 147 R HA -0.079 4.273 4.340 0.020 0.000 0.229 147 R C 2.002 178.240 176.300 -0.103 0.000 1.120 147 R CA 1.528 57.554 56.100 -0.125 0.000 0.967 147 R CB -0.538 29.696 30.300 -0.110 0.000 0.862 147 R HN 0.421 nan 8.270 nan 0.000 0.436 148 F N 1.538 121.333 119.950 -0.259 0.000 2.091 148 F HA -0.262 4.277 4.527 0.020 0.000 0.299 148 F C 2.221 177.968 175.800 -0.090 0.000 1.103 148 F CA 2.211 60.108 58.000 -0.170 0.000 1.228 148 F CB -0.245 38.626 39.000 -0.215 0.000 0.984 148 F HN 0.047 nan 8.300 nan 0.000 0.477 149 S N 0.171 115.830 115.700 -0.069 0.000 2.365 149 S HA -0.094 4.388 4.470 0.020 0.000 0.225 149 S C 1.498 175.870 174.600 -0.380 0.000 1.039 149 S CA 0.756 58.879 58.200 -0.129 0.000 1.033 149 S CB -1.318 61.900 63.200 0.030 0.000 0.887 149 S HN 0.581 nan 8.310 nan 0.000 0.447 155 A N 1.246 124.054 122.820 -0.019 0.000 1.929 155 A HA 0.196 4.528 4.320 0.020 0.000 0.216 155 A C 1.992 179.643 177.584 0.111 0.000 1.176 155 A CA 1.217 53.278 52.037 0.040 0.000 0.628 155 A CB -0.561 18.461 19.000 0.037 0.000 0.816 155 A HN 0.306 nan 8.150 nan 0.000 0.444 156 L N -0.082 121.211 121.223 0.116 0.000 2.093 156 L HA -0.088 4.264 4.340 0.020 0.000 0.208 156 L C 2.608 179.753 176.870 0.457 0.000 1.085 156 L CA 2.276 57.305 54.840 0.315 0.000 0.755 156 L CB -1.355 40.774 42.059 0.116 0.000 0.904 156 L HN 0.376 nan 8.230 nan 0.000 0.435 157 T N -0.424 114.335 114.554 0.343 0.000 2.770 157 T HA -0.127 4.235 4.350 0.020 0.000 0.263 157 T C 1.936 176.748 174.700 0.186 0.000 1.039 157 T CA 0.771 63.079 62.100 0.346 0.000 1.142 157 T CB -0.307 68.722 68.868 0.269 0.000 0.868 157 T HN 0.149 nan 8.240 nan 0.000 0.435 158 L N 1.410 122.711 121.223 0.131 0.000 2.051 158 L HA -0.207 4.145 4.340 0.020 0.000 0.214 158 L C 2.631 179.558 176.870 0.094 0.000 1.076 158 L CA 2.409 57.302 54.840 0.087 0.000 0.758 158 L CB -1.252 40.845 42.059 0.064 0.000 0.890 158 L HN 0.294 nan 8.230 nan 0.000 0.433 159 A N -0.639 122.269 122.820 0.148 0.000 1.898 159 A HA -0.168 4.164 4.320 0.020 0.000 0.216 159 A C 2.325 179.921 177.584 0.021 0.000 1.181 159 A CA 2.029 54.155 52.037 0.149 0.000 0.620 159 A CB -0.908 18.283 19.000 0.319 0.000 0.819 159 A HN 0.481 nan 8.150 nan 0.000 0.442 160 V N -2.493 117.410 119.914 -0.019 0.000 2.379 160 V HA -0.121 4.011 4.120 0.020 0.000 0.245 160 V C 2.153 178.188 176.094 -0.098 0.000 1.044 160 V CA 2.932 65.117 62.300 -0.192 0.000 1.036 160 V CB -1.277 30.402 31.823 -0.240 0.000 0.664 160 V HN 0.424 nan 8.190 nan 0.000 0.453 161 T N 1.085 115.625 114.554 -0.023 0.000 2.759 161 T HA -0.177 4.185 4.350 0.020 0.000 0.269 161 T C 1.914 176.613 174.700 -0.001 0.000 1.042 161 T CA 2.730 64.823 62.100 -0.011 0.000 1.140 161 T CB -0.614 68.265 68.868 0.018 0.000 0.864 161 T HN 0.945 nan 8.240 nan 0.000 0.455 162 T N -1.713 112.854 114.554 0.021 0.000 3.014 162 T HA 0.002 4.364 4.350 0.020 0.000 0.263 162 T C 2.068 176.810 174.700 0.070 0.000 1.078 162 T CA 1.331 63.463 62.100 0.053 0.000 1.135 162 T CB -0.632 68.278 68.868 0.070 0.000 0.895 162 T HN 0.234 nan 8.240 nan 0.000 0.480 163 T N 2.201 116.765 114.554 0.017 0.000 2.674 163 T HA 0.133 4.494 4.350 0.020 0.000 0.265 163 T C 0.868 175.515 174.700 -0.089 0.000 1.039 163 T CA 0.377 62.448 62.100 -0.049 0.000 1.150 163 T CB -0.459 68.323 68.868 -0.143 0.000 0.864 163 T HN 0.139 nan 8.240 nan 0.000 0.427 167 L N 1.073 122.235 121.223 -0.102 0.000 2.627 167 L HA 0.306 4.658 4.340 0.020 0.000 0.233 167 L C 0.141 177.063 176.870 0.086 0.000 1.144 167 L CA 0.764 55.528 54.840 -0.126 0.000 0.892 167 L CB 0.046 41.999 42.059 -0.176 0.000 1.039 167 L HN -0.017 nan 8.230 nan 0.000 0.442 168 T N 0.000 114.592 114.554 0.063 0.000 3.816 168 T HA 0.000 4.362 4.350 0.020 0.000 0.228 168 T CA 0.000 62.150 62.100 0.083 0.000 1.349 168 T CB 0.000 68.897 68.868 0.049 0.000 0.612 168 T HN 0.000 nan 8.240 nan 0.000 0.658