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 3pl9_1_A DATA FIRST_RESID 88 DATA SEQUENCE GLQRFRECEL IHGRWAMLAT LGALTVEGLT GITWQDAGKV ELIEGSSYLG DATA SEQUENCE QPLPFSMTTL IWIEVLVIGY IEFQRNAELD TEKRLYPGGT FDPLGLASDP DATA SEQUENCE EKKPILQLAE IKHARLAMVG FLGFAVQAAV TGKGPLNNWV THLSDPLHTT DATA SEQUENCE ILDRFL 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 88 G C 0.000 174.303 174.900 -0.995 0.000 0.946 88 G CA 0.000 44.783 45.100 -0.529 0.000 0.502 89 L N -0.997 119.914 121.223 -0.521 0.000 2.864 89 L HA 0.316 4.656 4.340 -0.000 0.000 0.177 89 L C 2.676 179.454 176.870 -0.153 0.000 1.341 89 L CA 1.101 55.706 54.840 -0.392 0.000 0.892 89 L CB -1.216 40.722 42.059 -0.202 0.000 1.290 89 L HN 0.527 nan 8.230 nan 0.000 0.545 90 Q N 0.519 120.271 119.800 -0.081 0.000 2.224 90 Q HA -0.303 4.037 4.340 -0.000 0.000 0.213 90 Q C 2.225 178.243 176.000 0.030 0.000 0.998 90 Q CA 2.191 57.987 55.803 -0.011 0.000 0.895 90 Q CB -0.594 28.135 28.738 -0.015 0.000 0.926 90 Q HN 0.423 nan 8.270 nan 0.000 0.417 91 R N -0.668 119.847 120.500 0.024 0.000 2.081 91 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 91 R C 2.346 178.798 176.300 0.253 0.000 1.131 91 R CA 1.167 57.334 56.100 0.110 0.000 0.960 91 R CB -0.333 30.035 30.300 0.113 0.000 0.856 91 R HN 0.284 nan 8.270 nan 0.000 0.436 92 F N 0.425 120.362 119.950 -0.022 0.000 2.171 92 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 92 F C 2.569 178.349 175.800 -0.033 0.000 1.090 92 F CA 0.540 58.519 58.000 -0.034 0.000 1.293 92 F CB -0.067 38.913 39.000 -0.034 0.000 1.013 92 F HN 0.035 nan 8.300 nan 0.000 0.486 93 R N 0.481 121.088 120.500 0.178 0.000 2.120 93 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 93 R C 1.841 178.166 176.300 0.041 0.000 1.123 93 R CA 1.221 57.375 56.100 0.089 0.000 0.975 93 R CB -0.416 29.926 30.300 0.071 0.000 0.866 93 R HN 0.474 nan 8.270 nan 0.000 0.446 94 E N -0.122 120.106 120.200 0.048 0.000 2.033 94 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 94 E C 2.206 178.825 176.600 0.033 0.000 0.979 94 E CA 0.858 57.265 56.400 0.011 0.000 0.802 94 E CB -0.121 29.591 29.700 0.020 0.000 0.763 94 E HN 0.238 nan 8.360 nan 0.000 0.449 95 C N 1.229 120.562 119.300 0.055 0.000 2.376 95 C HA -0.196 4.264 4.460 -0.000 0.000 0.275 95 C C 2.687 177.675 174.990 -0.003 0.000 1.200 95 C CA 1.323 60.362 59.018 0.034 0.000 1.756 95 C CB -0.779 26.896 27.740 -0.108 0.000 2.050 95 C HN 0.541 nan 8.230 nan 0.000 0.460 96 E N -0.260 119.905 120.200 -0.058 0.000 2.023 96 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 96 E C 2.029 178.627 176.600 -0.003 0.000 1.003 96 E CA 1.587 57.950 56.400 -0.060 0.000 0.809 96 E CB -0.320 29.356 29.700 -0.039 0.000 0.755 96 E HN 0.467 nan 8.360 nan 0.000 0.449 97 L N 1.031 122.244 121.223 -0.016 0.000 2.012 97 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 97 L C 2.213 179.057 176.870 -0.043 0.000 1.073 97 L CA 1.444 56.255 54.840 -0.048 0.000 0.748 97 L CB -0.500 41.484 42.059 -0.124 0.000 0.891 97 L HN 0.301 nan 8.230 nan 0.000 0.431 98 I N -0.589 119.978 120.570 -0.005 0.000 2.099 98 I HA -0.334 3.836 4.170 -0.000 0.000 0.239 98 I C 2.586 178.789 176.117 0.144 0.000 1.066 98 I CA 1.628 62.943 61.300 0.026 0.000 1.324 98 I CB -1.510 36.551 38.000 0.101 0.000 1.037 98 I HN 0.371 nan 8.210 nan 0.000 0.401 99 H N 0.506 119.612 119.070 0.061 0.000 2.352 99 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 99 H C 2.297 177.648 175.328 0.037 0.000 1.097 99 H CA 1.581 57.678 56.048 0.083 0.000 1.311 99 H CB -0.867 28.891 29.762 -0.007 0.000 1.377 99 H HN 0.381 nan 8.280 nan 0.000 0.504 100 G N 0.600 109.467 108.800 0.112 0.000 2.440 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 100 G C 1.646 176.530 174.900 -0.026 0.000 1.154 100 G CA 0.610 45.726 45.100 0.028 0.000 0.767 100 G HN 0.331 nan 8.290 nan 0.000 0.552 101 R N -0.683 119.759 120.500 -0.098 0.000 2.115 101 R HA -0.057 4.282 4.340 -0.000 0.000 0.230 101 R C 2.318 178.463 176.300 -0.260 0.000 1.111 101 R CA 1.052 57.025 56.100 -0.212 0.000 0.976 101 R CB -0.419 29.684 30.300 -0.329 0.000 0.870 101 R HN 0.547 nan 8.270 nan 0.000 0.445 102 W N 1.257 122.479 121.300 -0.130 0.000 2.378 102 W HA -0.063 4.598 4.660 0.002 0.000 0.313 102 W C 2.689 179.083 176.519 -0.208 0.000 1.197 102 W CA 0.987 58.225 57.345 -0.178 0.000 1.304 102 W CB -0.434 28.878 29.460 -0.246 0.000 1.148 102 W HN 0.117 nan 8.180 nan 0.000 0.494 103 A N -0.011 122.821 122.820 0.021 0.000 1.986 103 A HA -0.273 4.046 4.320 -0.000 0.000 0.220 103 A C 1.884 179.441 177.584 -0.045 0.000 1.171 103 A CA 2.076 54.054 52.037 -0.100 0.000 0.640 103 A CB -0.784 18.182 19.000 -0.056 0.000 0.811 103 A HN 0.334 nan 8.150 nan 0.000 0.451 104 M N -1.073 118.512 119.600 -0.025 0.000 2.123 104 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 104 M C 2.130 178.440 176.300 0.016 0.000 1.069 104 M CA 1.327 56.623 55.300 -0.006 0.000 1.133 104 M CB -0.426 32.165 32.600 -0.015 0.000 1.356 104 M HN 0.395 nan 8.290 nan 0.000 0.415 105 L N -0.322 120.904 121.223 0.005 0.000 2.056 105 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 105 L C 2.839 179.768 176.870 0.099 0.000 1.078 105 L CA 1.046 55.912 54.840 0.044 0.000 0.749 105 L CB -0.985 41.089 42.059 0.025 0.000 0.901 105 L HN 0.274 nan 8.230 nan 0.000 0.433 106 A N 0.783 123.648 122.820 0.076 0.000 1.849 106 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 106 A C 2.487 180.240 177.584 0.282 0.000 1.202 106 A CA 2.991 55.083 52.037 0.092 0.000 0.629 106 A CB -1.346 17.474 19.000 -0.300 0.000 0.834 106 A HN 0.519 nan 8.150 nan 0.000 0.447 107 T N -1.155 113.574 114.554 0.293 0.000 2.624 107 T HA -0.253 4.096 4.350 -0.000 0.000 0.268 107 T C 1.875 176.761 174.700 0.310 0.000 1.041 107 T CA 1.760 64.026 62.100 0.277 0.000 1.159 107 T CB -0.804 67.996 68.868 -0.112 0.000 0.863 107 T HN 0.293 nan 8.240 nan 0.000 0.434 108 L N 1.349 122.686 121.223 0.190 0.000 2.042 108 L HA 0.073 4.413 4.340 -0.000 0.000 0.210 108 L C 2.896 179.883 176.870 0.195 0.000 1.076 108 L CA 1.838 56.785 54.840 0.179 0.000 0.749 108 L CB -0.969 41.167 42.059 0.127 0.000 0.893 108 L HN 0.502 nan 8.230 nan 0.000 0.432 109 G N -1.135 107.783 108.800 0.197 0.000 2.421 109 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.216 109 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.216 109 G C 1.633 176.657 174.900 0.206 0.000 1.171 109 G CA 0.729 45.946 45.100 0.195 0.000 0.775 109 G HN 0.568 nan 8.290 nan 0.000 0.543 110 A N 0.380 123.348 122.820 0.247 0.000 1.883 110 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 110 A C 2.378 180.047 177.584 0.142 0.000 1.186 110 A CA 1.617 53.774 52.037 0.200 0.000 0.624 110 A CB -0.473 18.523 19.000 -0.007 0.000 0.822 110 A HN 0.295 nan 8.150 nan 0.000 0.444 111 L N -0.225 121.092 121.223 0.155 0.000 2.017 111 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 111 L C 2.762 179.707 176.870 0.125 0.000 1.073 111 L CA 2.457 57.382 54.840 0.141 0.000 0.745 111 L CB -1.502 40.696 42.059 0.232 0.000 0.894 111 L HN 0.401 nan 8.230 nan 0.000 0.432 112 T N -1.297 113.335 114.554 0.129 0.000 2.720 112 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 112 T C 2.019 176.749 174.700 0.051 0.000 1.037 112 T CA 1.572 63.727 62.100 0.092 0.000 1.144 112 T CB -0.492 68.434 68.868 0.097 0.000 0.864 112 T HN 0.181 nan 8.240 nan 0.000 0.444 113 V N 1.154 121.100 119.914 0.053 0.000 2.407 113 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 113 V C 2.457 178.563 176.094 0.020 0.000 1.055 113 V CA 2.398 64.705 62.300 0.011 0.000 1.049 113 V CB -0.341 31.505 31.823 0.039 0.000 0.662 113 V HN 0.579 nan 8.190 nan 0.000 0.455 114 E N -0.279 119.951 120.200 0.050 0.000 2.072 114 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 114 E C 2.124 178.739 176.600 0.025 0.000 0.982 114 E CA 1.274 57.696 56.400 0.037 0.000 0.803 114 E CB -0.610 29.120 29.700 0.049 0.000 0.755 114 E HN 0.611 nan 8.360 nan 0.000 0.453 115 G N 0.216 109.037 108.800 0.035 0.000 2.443 115 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.219 115 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.219 115 G C 1.294 176.200 174.900 0.010 0.000 1.131 115 G CA 0.579 45.693 45.100 0.025 0.000 0.775 115 G HN 0.178 nan 8.290 nan 0.000 0.547 116 L N 0.215 121.440 121.223 0.002 0.000 2.467 116 L HA 0.198 4.537 4.340 -0.000 0.000 0.213 116 L C 2.703 179.560 176.870 -0.021 0.000 1.053 116 L CA 1.832 56.665 54.840 -0.011 0.000 0.847 116 L CB -0.234 41.812 42.059 -0.022 0.000 1.075 116 L HN 0.316 nan 8.230 nan 0.000 0.479 117 T N -4.838 109.699 114.554 -0.029 0.000 3.023 117 T HA 0.342 4.692 4.350 -0.000 0.000 0.253 117 T C 1.496 176.187 174.700 -0.016 0.000 1.038 117 T CA 0.507 62.589 62.100 -0.029 0.000 0.962 117 T CB 0.480 69.320 68.868 -0.047 0.000 1.018 117 T HN 0.325 nan 8.240 nan 0.000 0.521 118 G N 1.738 110.533 108.800 -0.010 0.000 2.189 118 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 118 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 118 G C 0.048 174.942 174.900 -0.010 0.000 0.975 118 G CA 0.362 45.458 45.100 -0.007 0.000 0.644 118 G HN 0.687 nan 8.290 nan 0.000 0.537 119 I N 2.249 122.814 120.570 -0.009 0.000 2.428 119 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 119 I C 1.366 177.482 176.117 -0.001 0.000 1.019 119 I CA -0.097 61.197 61.300 -0.011 0.000 1.351 119 I CB 1.349 39.344 38.000 -0.008 0.000 1.412 119 I HN 0.271 nan 8.210 nan 0.000 0.513 120 T N 2.687 117.222 114.554 -0.030 0.000 2.849 120 T HA 0.067 4.417 4.350 -0.000 0.000 0.284 120 T C 1.245 175.940 174.700 -0.009 0.000 1.004 120 T CA -0.624 61.455 62.100 -0.036 0.000 1.021 120 T CB 0.952 69.737 68.868 -0.138 0.000 1.013 120 T HN 0.812 nan 8.240 nan 0.000 0.527 121 W N 1.151 122.433 121.300 -0.029 0.000 2.402 121 W HA -0.104 4.557 4.660 0.000 0.000 0.286 121 W C 1.154 177.694 176.519 0.035 0.000 1.221 121 W CA 0.904 58.263 57.345 0.022 0.000 1.257 121 W CB -1.136 28.356 29.460 0.055 0.000 1.120 121 W HN 0.658 nan 8.180 nan 0.000 0.551 122 Q N 1.151 120.406 119.800 -0.908 0.000 2.123 122 Q HA -0.123 4.217 4.340 -0.000 0.000 0.199 122 Q C 1.678 177.482 176.000 -0.327 0.000 0.966 122 Q CA 2.073 57.378 55.803 -0.831 0.000 0.845 122 Q CB -0.547 27.603 28.738 -0.981 0.000 0.907 122 Q HN 0.230 nan 8.270 nan 0.000 0.439 123 D N 0.358 120.616 120.400 -0.237 0.000 2.249 123 D HA 0.044 4.683 4.640 -0.000 0.000 0.205 123 D C 1.746 178.016 176.300 -0.050 0.000 0.962 123 D CA 0.907 54.834 54.000 -0.122 0.000 0.860 123 D CB -0.238 40.499 40.800 -0.105 0.000 0.955 123 D HN 0.232 nan 8.370 nan 0.000 0.505 124 A N 1.504 124.314 122.820 -0.017 0.000 1.969 124 A HA -0.245 4.075 4.320 -0.000 0.000 0.223 124 A C 2.355 179.964 177.584 0.042 0.000 1.218 124 A CA 2.582 54.641 52.037 0.036 0.000 0.667 124 A CB -1.376 17.682 19.000 0.096 0.000 0.826 124 A HN 0.342 nan 8.150 nan 0.000 0.472 125 G N -0.982 107.842 108.800 0.039 0.000 2.453 125 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 125 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 125 G C 1.637 176.553 174.900 0.027 0.000 1.201 125 G CA 1.304 46.429 45.100 0.042 0.000 0.784 125 G HN 0.623 nan 8.290 nan 0.000 0.545 126 K N 0.045 120.448 120.400 0.005 0.000 2.032 126 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 126 K C 2.614 179.218 176.600 0.007 0.000 1.048 126 K CA 1.741 58.029 56.287 0.001 0.000 0.927 126 K CB -0.400 32.089 32.500 -0.017 0.000 0.712 126 K HN 0.233 nan 8.250 nan 0.000 0.441 127 V N 0.191 120.107 119.914 0.003 0.000 2.759 127 V HA -0.106 4.014 4.120 -0.000 0.000 0.256 127 V C 1.611 177.718 176.094 0.022 0.000 1.080 127 V CA 1.618 63.923 62.300 0.008 0.000 1.101 127 V CB -0.210 31.614 31.823 0.001 0.000 0.698 127 V HN 0.296 nan 8.190 nan 0.000 0.477 128 E N 0.027 120.248 120.200 0.035 0.000 2.158 128 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 128 E C 2.078 178.710 176.600 0.052 0.000 0.982 128 E CA 1.205 57.637 56.400 0.053 0.000 0.823 128 E CB -0.010 29.733 29.700 0.071 0.000 0.766 128 E HN 0.612 nan 8.360 nan 0.000 0.468 129 L N 0.876 122.125 121.223 0.043 0.000 2.095 129 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 129 L C 2.003 178.890 176.870 0.029 0.000 1.080 129 L CA 1.074 55.938 54.840 0.040 0.000 0.759 129 L CB -0.332 41.748 42.059 0.035 0.000 0.914 129 L HN 0.011 nan 8.230 nan 0.000 0.439 130 I N 0.498 121.081 120.570 0.021 0.000 2.193 130 I HA -0.100 4.070 4.170 -0.000 0.000 0.240 130 I C 1.334 177.459 176.117 0.014 0.000 1.084 130 I CA 0.781 62.089 61.300 0.014 0.000 1.365 130 I CB -0.780 37.224 38.000 0.007 0.000 1.064 130 I HN 0.285 nan 8.210 nan 0.000 0.410 131 E N -0.182 120.028 120.200 0.016 0.000 2.330 131 E HA 0.424 4.774 4.350 -0.000 0.000 0.256 131 E C 0.440 177.055 176.600 0.024 0.000 1.146 131 E CA -0.484 55.925 56.400 0.016 0.000 0.945 131 E CB 0.479 30.187 29.700 0.014 0.000 1.182 131 E HN 0.223 nan 8.360 nan 0.000 0.480 132 G N 0.041 108.854 108.800 0.023 0.000 2.647 132 G HA2 0.030 3.989 3.960 -0.000 0.000 0.271 132 G HA3 0.030 3.989 3.960 -0.000 0.000 0.271 132 G C -0.302 174.630 174.900 0.053 0.000 1.300 132 G CA -0.474 44.644 45.100 0.030 0.000 0.997 132 G HN 0.301 nan 8.290 nan 0.000 0.533 133 S N -0.446 115.296 115.700 0.069 0.000 2.545 133 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 133 S C 0.317 174.983 174.600 0.110 0.000 1.299 133 S CA -0.075 58.194 58.200 0.115 0.000 1.048 133 S CB 0.971 64.275 63.200 0.174 0.000 0.938 133 S HN 1.093 nan 8.310 nan 0.000 0.496 134 S N 2.465 118.245 115.700 0.133 0.000 2.588 134 S HA 0.695 5.165 4.470 -0.000 0.000 0.269 134 S C -1.718 173.003 174.600 0.202 0.000 1.157 134 S CA -0.873 57.410 58.200 0.138 0.000 0.824 134 S CB 1.236 64.485 63.200 0.081 0.000 1.126 134 S HN 0.653 nan 8.310 nan 0.000 0.464 135 Y N 1.211 121.550 120.300 0.066 0.000 2.362 135 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 135 Y C -0.049 175.885 175.900 0.055 0.000 1.083 135 Y CA -1.064 57.078 58.100 0.069 0.000 1.073 135 Y CB 0.995 39.502 38.460 0.078 0.000 1.211 135 Y HN 0.958 nan 8.280 nan 0.000 0.433 136 L N 6.522 127.611 121.223 -0.222 0.000 3.660 136 L HA -0.383 3.956 4.340 -0.000 0.000 0.440 136 L C 1.161 178.039 176.870 0.013 0.000 1.262 136 L CA 1.229 56.019 54.840 -0.084 0.000 0.837 136 L CB -1.477 40.612 42.059 0.050 0.000 1.689 136 L HN 1.240 nan 8.230 nan 0.000 0.890 137 G N -1.631 107.172 108.800 0.004 0.000 2.990 137 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.225 137 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.225 137 G C 0.353 175.280 174.900 0.045 0.000 1.304 137 G CA 0.479 45.592 45.100 0.022 0.000 0.816 137 G HN 0.475 nan 8.290 nan 0.000 0.528 138 Q N 2.448 122.288 119.800 0.067 0.000 2.369 138 Q HA 0.243 4.583 4.340 -0.000 0.000 0.295 138 Q C -2.009 174.033 176.000 0.068 0.000 1.075 138 Q CA -0.085 55.758 55.803 0.066 0.000 0.941 138 Q CB 0.788 29.574 28.738 0.080 0.000 1.260 138 Q HN 0.464 nan 8.270 nan 0.000 0.417 139 P HA 0.278 nan 4.420 nan 0.000 0.282 139 P C -1.006 176.300 177.300 0.010 0.000 1.249 139 P CA -0.179 62.937 63.100 0.026 0.000 0.806 139 P CB 0.894 32.596 31.700 0.003 0.000 0.984 140 L N 4.568 125.792 121.223 0.002 0.000 2.381 140 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 140 L C -0.942 175.805 176.870 -0.205 0.000 0.988 140 L CA -2.142 52.657 54.840 -0.069 0.000 0.824 140 L CB 2.449 44.569 42.059 0.101 0.000 1.263 140 L HN 0.229 nan 8.230 nan 0.000 0.410 141 P HA -0.225 nan 4.420 nan 0.000 0.215 141 P C 0.466 177.549 177.300 -0.361 0.000 1.163 141 P CA 1.249 64.075 63.100 -0.456 0.000 0.894 141 P CB -0.176 31.174 31.700 -0.584 0.000 0.791 142 F N 1.837 121.799 119.950 0.020 0.000 2.594 142 F HA -0.026 4.500 4.527 -0.000 0.000 0.384 142 F C 1.796 177.608 175.800 0.020 0.000 1.060 142 F CA -0.055 57.957 58.000 0.021 0.000 1.278 142 F CB -1.089 37.932 39.000 0.035 0.000 0.977 142 F HN 0.023 nan 8.300 nan 0.000 0.576 143 S N 3.147 118.954 115.700 0.178 0.000 2.669 143 S HA 0.356 4.826 4.470 -0.000 0.000 0.270 143 S C 0.944 175.616 174.600 0.121 0.000 1.225 143 S CA -0.843 57.417 58.200 0.101 0.000 0.991 143 S CB 1.167 64.392 63.200 0.042 0.000 0.987 143 S HN 0.726 nan 8.310 nan 0.000 0.552 144 M N 1.224 120.878 119.600 0.091 0.000 2.202 144 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 144 M C 1.933 178.307 176.300 0.124 0.000 1.063 144 M CA 1.970 57.331 55.300 0.101 0.000 1.097 144 M CB -1.575 31.073 32.600 0.079 0.000 1.382 144 M HN 0.889 nan 8.290 nan 0.000 0.413 145 T N -0.474 114.134 114.554 0.089 0.000 2.639 145 T HA -0.118 4.232 4.350 -0.000 0.000 0.261 145 T C 1.685 176.453 174.700 0.114 0.000 1.053 145 T CA 2.499 64.647 62.100 0.079 0.000 1.158 145 T CB -0.573 68.232 68.868 -0.104 0.000 0.863 145 T HN 0.712 nan 8.240 nan 0.000 0.413 146 T N 0.762 115.327 114.554 0.017 0.000 2.977 146 T HA -0.043 4.307 4.350 -0.000 0.000 0.271 146 T C 1.907 176.700 174.700 0.155 0.000 1.105 146 T CA 0.771 62.908 62.100 0.061 0.000 1.116 146 T CB -0.434 68.480 68.868 0.076 0.000 0.878 146 T HN 0.111 nan 8.240 nan 0.000 0.509 147 L N 1.384 122.700 121.223 0.154 0.000 2.044 147 L HA 0.265 4.605 4.340 -0.000 0.000 0.205 147 L C 2.403 179.341 176.870 0.113 0.000 1.075 147 L CA 1.662 56.560 54.840 0.097 0.000 0.747 147 L CB -0.561 41.570 42.059 0.120 0.000 0.903 147 L HN 0.592 nan 8.230 nan 0.000 0.435 148 I N -3.676 117.014 120.570 0.200 0.000 2.617 148 I HA -0.219 3.951 4.170 -0.000 0.000 0.256 148 I C 2.224 178.439 176.117 0.163 0.000 1.167 148 I CA 0.914 62.307 61.300 0.154 0.000 1.469 148 I CB -0.482 37.605 38.000 0.144 0.000 1.098 148 I HN 0.309 nan 8.210 nan 0.000 0.436 149 W N 1.105 122.395 121.300 -0.017 0.000 2.355 149 W HA -0.206 4.453 4.660 -0.000 0.000 0.309 149 W C 2.369 178.870 176.519 -0.031 0.000 1.206 149 W CA 0.787 58.123 57.345 -0.015 0.000 1.284 149 W CB -0.143 29.315 29.460 -0.004 0.000 1.145 149 W HN 0.244 nan 8.180 nan 0.000 0.502 150 I N 0.502 121.176 120.570 0.174 0.000 2.286 150 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 150 I C 2.234 178.347 176.117 -0.007 0.000 1.115 150 I CA 1.587 62.910 61.300 0.039 0.000 1.392 150 I CB -1.306 36.656 38.000 -0.063 0.000 1.065 150 I HN 0.057 nan 8.210 nan 0.000 0.418 151 E N 0.487 120.681 120.200 -0.011 0.000 2.015 151 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 151 E C 2.374 178.937 176.600 -0.060 0.000 0.991 151 E CA 1.414 57.794 56.400 -0.034 0.000 0.802 151 E CB -0.038 29.642 29.700 -0.033 0.000 0.759 151 E HN 0.179 nan 8.360 nan 0.000 0.447 152 V N 1.475 121.330 119.914 -0.098 0.000 2.324 152 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 152 V C 2.451 178.479 176.094 -0.110 0.000 1.060 152 V CA 1.775 63.986 62.300 -0.148 0.000 1.042 152 V CB -0.446 31.225 31.823 -0.254 0.000 0.650 152 V HN 0.357 nan 8.190 nan 0.000 0.450 153 L N -0.935 120.244 121.223 -0.073 0.000 2.044 153 L HA -0.093 4.246 4.340 -0.000 0.000 0.205 153 L C 2.392 179.277 176.870 0.025 0.000 1.075 153 L CA 1.032 55.861 54.840 -0.018 0.000 0.747 153 L CB -0.548 41.513 42.059 0.004 0.000 0.903 153 L HN 0.194 nan 8.230 nan 0.000 0.435 154 V N -0.240 119.684 119.914 0.017 0.000 2.453 154 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 154 V C 2.182 178.321 176.094 0.075 0.000 1.048 154 V CA 1.334 63.668 62.300 0.058 0.000 1.049 154 V CB -0.174 31.666 31.823 0.029 0.000 0.672 154 V HN 0.249 nan 8.190 nan 0.000 0.457 155 I N 1.192 121.769 120.570 0.012 0.000 2.716 155 I HA 0.028 4.198 4.170 -0.000 0.000 0.259 155 I C 2.450 178.514 176.117 -0.088 0.000 1.172 155 I CA 1.365 62.661 61.300 -0.007 0.000 1.478 155 I CB -1.060 36.920 38.000 -0.034 0.000 1.104 155 I HN 0.239 nan 8.210 nan 0.000 0.439 156 G N -0.117 108.607 108.800 -0.127 0.000 2.433 156 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.216 156 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.216 156 G C 1.768 176.501 174.900 -0.279 0.000 1.186 156 G CA 0.832 45.740 45.100 -0.321 0.000 0.779 156 G HN 0.374 nan 8.290 nan 0.000 0.543 157 Y N 1.494 121.742 120.300 -0.086 0.000 2.114 157 Y HA -0.173 4.377 4.550 -0.001 0.000 0.282 157 Y C 2.545 178.486 175.900 0.068 0.000 1.165 157 Y CA 1.763 59.906 58.100 0.072 0.000 1.148 157 Y CB -0.249 38.252 38.460 0.068 0.000 0.972 157 Y HN 0.213 nan 8.280 nan 0.000 0.504 158 I N -0.189 120.367 120.570 -0.024 0.000 2.353 158 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 158 I C 2.277 178.332 176.117 -0.105 0.000 1.119 158 I CA 1.185 62.429 61.300 -0.093 0.000 1.417 158 I CB -0.446 37.583 38.000 0.048 0.000 1.078 158 I HN 0.155 nan 8.210 nan 0.000 0.421 159 E N 0.639 120.761 120.200 -0.130 0.000 2.153 159 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 159 E C 2.135 178.686 176.600 -0.081 0.000 0.988 159 E CA 1.372 57.689 56.400 -0.139 0.000 0.811 159 E CB -0.160 29.398 29.700 -0.236 0.000 0.746 159 E HN 0.381 nan 8.360 nan 0.000 0.466 160 F N 1.674 121.567 119.950 -0.095 0.000 2.074 160 F HA -0.115 4.412 4.527 -0.001 0.000 0.293 160 F C 2.584 178.297 175.800 -0.146 0.000 1.116 160 F CA 0.819 58.756 58.000 -0.105 0.000 1.212 160 F CB -1.044 37.900 39.000 -0.094 0.000 0.998 160 F HN -0.036 nan 8.300 nan 0.000 0.471 161 Q N 0.250 120.019 119.800 -0.051 0.000 2.156 161 Q HA -0.280 4.060 4.340 -0.000 0.000 0.211 161 Q C 2.351 178.322 176.000 -0.049 0.000 0.995 161 Q CA 1.904 57.631 55.803 -0.126 0.000 0.877 161 Q CB -0.758 27.814 28.738 -0.276 0.000 0.920 161 Q HN 0.452 nan 8.270 nan 0.000 0.416 162 R N 0.702 121.174 120.500 -0.047 0.000 2.073 162 R HA -0.093 4.246 4.340 -0.000 0.000 0.234 162 R C 1.804 178.089 176.300 -0.025 0.000 1.134 162 R CA 1.641 57.707 56.100 -0.056 0.000 0.952 162 R CB -0.269 29.981 30.300 -0.083 0.000 0.850 162 R HN 0.325 nan 8.270 nan 0.000 0.433 163 N N -0.381 118.330 118.700 0.019 0.000 2.453 163 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 163 N C -0.134 175.390 175.510 0.023 0.000 1.041 163 N CA 0.411 53.484 53.050 0.038 0.000 0.900 163 N CB 0.069 38.619 38.487 0.104 0.000 0.961 163 N HN 0.264 nan 8.380 nan 0.000 0.443 164 A N 1.083 123.911 122.820 0.013 0.000 3.077 164 A HA 0.164 4.484 4.320 -0.000 0.000 0.255 164 A C -0.286 177.295 177.584 -0.006 0.000 1.728 164 A CA 0.192 52.226 52.037 -0.005 0.000 1.383 164 A CB -0.311 18.680 19.000 -0.017 0.000 1.097 164 A HN 0.440 nan 8.150 nan 0.000 0.634 165 E N 0.614 120.811 120.200 -0.005 0.000 2.830 165 E HA 0.190 4.540 4.350 -0.000 0.000 0.333 165 E C -1.823 174.774 176.600 -0.005 0.000 0.974 165 E CA -0.488 55.910 56.400 -0.004 0.000 0.819 165 E CB 0.689 30.386 29.700 -0.005 0.000 1.293 165 E HN 0.239 nan 8.360 nan 0.000 0.419 166 L N 4.345 125.566 121.223 -0.002 0.000 3.141 166 L HA 0.315 4.655 4.340 -0.000 0.000 0.267 166 L C -0.268 176.603 176.870 0.001 0.000 1.281 166 L CA 0.059 54.898 54.840 -0.001 0.000 1.037 166 L CB 0.711 42.769 42.059 -0.002 0.000 1.407 166 L HN 0.442 nan 8.230 nan 0.000 0.566 167 D N -0.247 120.156 120.400 0.004 0.000 2.558 167 D HA -0.021 4.619 4.640 -0.000 0.000 0.221 167 D C 1.490 177.797 176.300 0.013 0.000 1.143 167 D CA 0.644 54.650 54.000 0.010 0.000 1.010 167 D CB 0.677 41.485 40.800 0.014 0.000 1.068 167 D HN 0.488 nan 8.370 nan 0.000 0.511 168 T N 0.235 114.796 114.554 0.011 0.000 2.856 168 T HA -0.286 4.064 4.350 -0.000 0.000 0.260 168 T C 1.252 175.972 174.700 0.034 0.000 1.043 168 T CA 1.155 63.264 62.100 0.015 0.000 1.155 168 T CB -0.053 68.824 68.868 0.014 0.000 0.825 168 T HN 0.233 nan 8.240 nan 0.000 0.503 169 E N 0.663 120.892 120.200 0.047 0.000 2.489 169 E HA 0.147 4.497 4.350 -0.000 0.000 0.193 169 E C 1.679 178.345 176.600 0.111 0.000 1.057 169 E CA 0.320 56.775 56.400 0.091 0.000 0.866 169 E CB 0.160 29.902 29.700 0.071 0.000 0.916 169 E HN 0.666 nan 8.360 nan 0.000 0.500 170 K N -0.474 119.957 120.400 0.051 0.000 2.380 170 K HA 0.217 4.537 4.320 -0.000 0.000 0.198 170 K C 1.501 178.075 176.600 -0.042 0.000 1.070 170 K CA -0.191 56.114 56.287 0.030 0.000 1.040 170 K CB 0.691 33.207 32.500 0.027 0.000 0.903 170 K HN -0.104 nan 8.250 nan 0.000 0.549 171 R N 0.309 120.783 120.500 -0.043 0.000 2.316 171 R HA 0.020 4.359 4.340 -0.000 0.000 0.202 171 R C 1.177 177.387 176.300 -0.149 0.000 1.029 171 R CA 0.663 56.714 56.100 -0.081 0.000 1.018 171 R CB 0.109 30.383 30.300 -0.043 0.000 0.888 171 R HN 0.046 nan 8.270 nan 0.000 0.471 172 L N -2.074 119.039 121.223 -0.184 0.000 2.694 172 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 172 L C -0.156 176.210 176.870 -0.841 0.000 1.048 172 L CA 0.745 55.314 54.840 -0.452 0.000 0.887 172 L CB 0.708 42.569 42.059 -0.330 0.000 1.265 172 L HN -0.046 nan 8.230 nan 0.000 0.492 173 Y N 0.132 120.396 120.300 -0.060 0.000 2.470 173 Y HA 0.318 4.868 4.550 -0.000 0.000 0.352 173 Y C -1.565 174.309 175.900 -0.043 0.000 0.967 173 Y CA -2.131 55.938 58.100 -0.052 0.000 1.121 173 Y CB -0.139 38.304 38.460 -0.028 0.000 1.149 173 Y HN 0.017 nan 8.280 nan 0.000 0.641 174 P HA -0.247 nan 4.420 nan 0.000 0.219 174 P C 1.170 178.539 177.300 0.116 0.000 1.151 174 P CA 2.001 65.092 63.100 -0.016 0.000 0.850 174 P CB 0.452 32.012 31.700 -0.234 0.000 0.784 175 G N -0.521 108.367 108.800 0.147 0.000 2.606 175 G HA2 0.012 3.972 3.960 -0.000 0.000 0.285 175 G HA3 0.012 3.972 3.960 -0.000 0.000 0.285 175 G C 0.592 175.612 174.900 0.201 0.000 1.311 175 G CA 0.536 45.735 45.100 0.165 0.000 0.922 175 G HN 0.722 nan 8.290 nan 0.000 0.559 176 G N -2.788 106.084 108.800 0.118 0.000 2.523 176 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.271 176 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.271 176 G C 1.373 176.285 174.900 0.020 0.000 1.146 176 G CA 1.723 46.868 45.100 0.076 0.000 0.961 176 G HN 2.079 nan 8.290 nan 0.000 0.549 177 T N 1.151 115.661 114.554 -0.073 0.000 2.881 177 T HA 0.022 4.372 4.350 -0.000 0.000 0.270 177 T C 1.907 176.427 174.700 -0.301 0.000 1.068 177 T CA 2.090 64.048 62.100 -0.237 0.000 1.131 177 T CB -0.242 68.376 68.868 -0.416 0.000 0.871 177 T HN 0.350 nan 8.240 nan 0.000 0.479 178 F N 1.304 121.247 119.950 -0.012 0.000 2.816 178 F HA 0.194 4.721 4.527 -0.000 0.000 0.302 178 F C 1.131 176.922 175.800 -0.014 0.000 1.178 178 F CA -0.027 57.960 58.000 -0.020 0.000 1.421 178 F CB 0.169 39.151 39.000 -0.029 0.000 1.114 178 F HN 0.038 nan 8.300 nan 0.000 0.573 179 D N -1.067 119.392 120.400 0.098 0.000 3.060 179 D HA 0.168 4.808 4.640 -0.000 0.000 0.326 179 D C -2.085 174.229 176.300 0.023 0.000 1.253 179 D CA -1.407 52.632 54.000 0.066 0.000 0.737 179 D CB 0.590 41.438 40.800 0.080 0.000 1.260 179 D HN -0.032 nan 8.370 nan 0.000 0.542 180 P HA -0.098 nan 4.420 nan 0.000 0.210 180 P C 1.909 179.206 177.300 -0.005 0.000 1.185 180 P CA 0.797 63.888 63.100 -0.016 0.000 0.924 180 P CB 0.246 31.929 31.700 -0.027 0.000 0.786 181 L N -2.174 119.048 121.223 -0.002 0.000 2.357 181 L HA -0.133 4.206 4.340 -0.000 0.000 0.220 181 L C 1.509 178.381 176.870 0.003 0.000 1.123 181 L CA 1.267 56.107 54.840 -0.001 0.000 0.782 181 L CB -1.746 40.313 42.059 0.000 0.000 0.910 181 L HN 0.258 nan 8.230 nan 0.000 0.442 182 G N 0.032 108.836 108.800 0.008 0.000 2.249 182 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 182 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 182 G C 0.818 175.722 174.900 0.007 0.000 1.036 182 G CA 0.428 45.534 45.100 0.010 0.000 0.824 182 G HN 0.378 nan 8.290 nan 0.000 0.504 183 L N -1.109 120.119 121.223 0.008 0.000 2.131 183 L HA 0.018 4.358 4.340 -0.000 0.000 0.210 183 L C 2.749 179.619 176.870 0.001 0.000 1.092 183 L CA 1.755 56.597 54.840 0.003 0.000 0.759 183 L CB -0.334 41.726 42.059 0.002 0.000 0.903 183 L HN 0.520 nan 8.230 nan 0.000 0.435 184 A N -0.723 122.102 122.820 0.007 0.000 2.462 184 A HA 0.132 4.452 4.320 -0.000 0.000 0.261 184 A C 2.053 179.634 177.584 -0.005 0.000 1.323 184 A CA 0.458 52.493 52.037 -0.002 0.000 0.913 184 A CB -0.235 18.770 19.000 0.009 0.000 1.028 184 A HN 0.413 nan 8.150 nan 0.000 0.511 185 S N -0.065 115.635 115.700 -0.000 0.000 2.338 185 S HA -0.128 4.342 4.470 -0.000 0.000 0.218 185 S C 0.907 175.501 174.600 -0.010 0.000 1.032 185 S CA 0.788 58.988 58.200 -0.001 0.000 0.999 185 S CB -0.608 62.593 63.200 0.002 0.000 0.905 185 S HN 0.508 nan 8.310 nan 0.000 0.439 186 D N 3.901 124.294 120.400 -0.012 0.000 2.451 186 D HA 0.157 4.797 4.640 -0.000 0.000 0.254 186 D C -1.832 174.453 176.300 -0.024 0.000 1.204 186 D CA -1.862 52.129 54.000 -0.015 0.000 0.896 186 D CB 1.013 41.805 40.800 -0.013 0.000 1.136 186 D HN 0.046 nan 8.370 nan 0.000 0.499 187 P HA -0.127 nan 4.420 nan 0.000 0.221 187 P C 1.004 178.281 177.300 -0.037 0.000 1.145 187 P CA 0.742 63.821 63.100 -0.035 0.000 0.795 187 P CB 0.302 31.985 31.700 -0.029 0.000 0.775 188 E N -0.394 119.789 120.200 -0.028 0.000 2.216 188 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 188 E C 1.567 178.150 176.600 -0.029 0.000 0.988 188 E CA 0.880 57.264 56.400 -0.026 0.000 0.834 188 E CB 0.085 29.774 29.700 -0.019 0.000 0.772 188 E HN 0.270 nan 8.360 nan 0.000 0.479 189 K N 0.421 120.804 120.400 -0.029 0.000 2.116 189 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 189 K C 2.129 178.704 176.600 -0.042 0.000 1.052 189 K CA 0.412 56.682 56.287 -0.028 0.000 0.952 189 K CB 0.084 32.571 32.500 -0.022 0.000 0.729 189 K HN -0.073 nan 8.250 nan 0.000 0.446 190 K N 0.581 120.946 120.400 -0.058 0.000 2.049 190 K HA -0.214 4.105 4.320 -0.000 0.000 0.219 190 K C -0.883 175.651 176.600 -0.110 0.000 1.056 190 K CA 2.166 58.396 56.287 -0.096 0.000 0.946 190 K CB -1.198 31.227 32.500 -0.126 0.000 0.723 190 K HN 0.039 nan 8.250 nan 0.000 0.453 191 P HA -0.178 nan 4.420 nan 0.000 0.216 191 P C 1.407 178.677 177.300 -0.049 0.000 1.153 191 P CA 1.092 64.144 63.100 -0.080 0.000 0.858 191 P CB 0.028 31.693 31.700 -0.058 0.000 0.789 192 I N -1.174 119.375 120.570 -0.035 0.000 2.113 192 I HA -0.189 3.981 4.170 -0.000 0.000 0.238 192 I C 2.372 178.483 176.117 -0.010 0.000 1.070 192 I CA 1.564 62.854 61.300 -0.016 0.000 1.332 192 I CB -1.547 36.446 38.000 -0.012 0.000 1.044 192 I HN -0.034 nan 8.210 nan 0.000 0.402 193 L N 0.038 121.249 121.223 -0.019 0.000 2.043 193 L HA -0.284 4.055 4.340 -0.000 0.000 0.212 193 L C 2.608 179.482 176.870 0.007 0.000 1.075 193 L CA 1.550 56.384 54.840 -0.011 0.000 0.752 193 L CB -0.654 41.395 42.059 -0.017 0.000 0.891 193 L HN 0.351 nan 8.230 nan 0.000 0.432 194 Q N -0.739 119.053 119.800 -0.014 0.000 2.224 194 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 194 Q C 2.147 178.178 176.000 0.052 0.000 0.970 194 Q CA 0.979 56.798 55.803 0.027 0.000 0.865 194 Q CB -0.080 28.598 28.738 -0.100 0.000 0.922 194 Q HN 0.350 nan 8.270 nan 0.000 0.445 195 L N 0.212 121.451 121.223 0.026 0.000 2.109 195 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 195 L C 2.054 178.962 176.870 0.063 0.000 1.086 195 L CA 1.791 56.653 54.840 0.037 0.000 0.760 195 L CB -0.670 41.401 42.059 0.020 0.000 0.910 195 L HN 0.078 nan 8.230 nan 0.000 0.437 196 A N -0.775 122.086 122.820 0.068 0.000 1.873 196 A HA -0.232 4.087 4.320 -0.000 0.000 0.215 196 A C 2.317 179.993 177.584 0.154 0.000 1.186 196 A CA 1.615 53.725 52.037 0.123 0.000 0.616 196 A CB -0.737 18.301 19.000 0.063 0.000 0.823 196 A HN 0.576 nan 8.150 nan 0.000 0.442 197 E N -0.612 119.633 120.200 0.074 0.000 2.058 197 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 197 E C 1.803 178.459 176.600 0.094 0.000 0.997 197 E CA 1.546 57.985 56.400 0.065 0.000 0.801 197 E CB -0.210 29.529 29.700 0.066 0.000 0.746 197 E HN 0.512 nan 8.360 nan 0.000 0.450 198 I N 1.007 121.632 120.570 0.090 0.000 2.394 198 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 198 I C 1.882 178.034 176.117 0.057 0.000 1.136 198 I CA 1.419 62.760 61.300 0.068 0.000 1.425 198 I CB 0.005 38.045 38.000 0.066 0.000 1.079 198 I HN -0.015 nan 8.210 nan 0.000 0.425 199 K N -0.817 119.627 120.400 0.073 0.000 2.025 199 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 199 K C 2.140 178.742 176.600 0.003 0.000 1.049 199 K CA 1.649 57.953 56.287 0.029 0.000 0.933 199 K CB -0.326 32.190 32.500 0.027 0.000 0.714 199 K HN 0.383 nan 8.250 nan 0.000 0.438 200 H N 0.078 119.140 119.070 -0.013 0.000 2.353 200 H HA -0.053 4.504 4.556 0.001 0.000 0.300 200 H C 1.919 177.228 175.328 -0.031 0.000 1.090 200 H CA 1.685 57.721 56.048 -0.021 0.000 1.327 200 H CB -0.164 29.590 29.762 -0.014 0.000 1.383 200 H HN 0.272 nan 8.280 nan 0.000 0.508 201 A N 0.755 123.630 122.820 0.092 0.000 1.902 201 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 201 A C 2.264 179.848 177.584 -0.000 0.000 1.181 201 A CA 1.689 53.744 52.037 0.030 0.000 0.623 201 A CB -0.320 18.691 19.000 0.018 0.000 0.818 201 A HN 0.337 nan 8.150 nan 0.000 0.443 202 R N -1.282 119.214 120.500 -0.008 0.000 2.092 202 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 202 R C 2.067 178.336 176.300 -0.052 0.000 1.119 202 R CA 1.167 57.250 56.100 -0.029 0.000 0.970 202 R CB -0.447 29.836 30.300 -0.027 0.000 0.864 202 R HN 0.470 nan 8.270 nan 0.000 0.440 203 L N 0.778 121.959 121.223 -0.069 0.000 2.017 203 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 203 L C 2.205 179.007 176.870 -0.113 0.000 1.073 203 L CA 2.031 56.807 54.840 -0.107 0.000 0.745 203 L CB -0.832 41.133 42.059 -0.158 0.000 0.894 203 L HN 0.141 nan 8.230 nan 0.000 0.432 204 A N -0.616 122.152 122.820 -0.087 0.000 1.865 204 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 204 A C 2.296 179.823 177.584 -0.094 0.000 1.191 204 A CA 2.324 54.301 52.037 -0.100 0.000 0.623 204 A CB -0.616 18.356 19.000 -0.047 0.000 0.826 204 A HN 0.536 nan 8.150 nan 0.000 0.444 205 M N -0.682 118.888 119.600 -0.049 0.000 2.073 205 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 205 M C 2.181 178.459 176.300 -0.037 0.000 1.070 205 M CA 1.861 57.149 55.300 -0.019 0.000 1.103 205 M CB -0.744 31.850 32.600 -0.009 0.000 1.321 205 M HN 0.286 nan 8.290 nan 0.000 0.405 206 V N 0.350 120.223 119.914 -0.070 0.000 2.252 206 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 206 V C 2.604 178.614 176.094 -0.139 0.000 1.056 206 V CA 2.315 64.564 62.300 -0.085 0.000 1.022 206 V CB -1.750 30.019 31.823 -0.090 0.000 0.641 206 V HN 0.668 nan 8.190 nan 0.000 0.445 207 G N -1.467 107.204 108.800 -0.216 0.000 2.422 207 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 207 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 207 G C 1.568 176.107 174.900 -0.601 0.000 1.146 207 G CA 0.852 45.717 45.100 -0.391 0.000 0.769 207 G HN 0.469 nan 8.290 nan 0.000 0.547 208 F N 0.667 120.275 119.950 -0.569 0.000 2.186 208 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 208 F C 2.322 177.986 175.800 -0.227 0.000 1.090 208 F CA 1.008 58.683 58.000 -0.542 0.000 1.307 208 F CB -0.072 38.704 39.000 -0.372 0.000 1.019 208 F HN 0.128 nan 8.300 nan 0.000 0.489 209 L N 0.437 121.659 121.223 -0.002 0.000 2.042 209 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 209 L C 2.332 179.193 176.870 -0.016 0.000 1.076 209 L CA 2.360 57.217 54.840 0.029 0.000 0.749 209 L CB -1.621 40.446 42.059 0.013 0.000 0.893 209 L HN 0.144 nan 8.230 nan 0.000 0.432 210 G N -0.937 107.822 108.800 -0.069 0.000 2.433 210 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.216 210 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.216 210 G C 1.644 176.587 174.900 0.071 0.000 1.186 210 G CA 0.925 46.015 45.100 -0.018 0.000 0.779 210 G HN 0.490 nan 8.290 nan 0.000 0.543 211 F N 1.633 121.419 119.950 -0.273 0.000 2.063 211 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 211 F C 3.240 178.995 175.800 -0.075 0.000 1.105 211 F CA 0.772 58.570 58.000 -0.335 0.000 1.215 211 F CB -0.079 38.337 39.000 -0.973 0.000 0.972 211 F HN 0.294 nan 8.300 nan 0.000 0.483 212 A N -0.070 122.805 122.820 0.090 0.000 1.845 212 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 212 A C 2.171 179.882 177.584 0.212 0.000 1.195 212 A CA 1.946 54.158 52.037 0.292 0.000 0.616 212 A CB -1.225 17.915 19.000 0.233 0.000 0.832 212 A HN 0.176 nan 8.150 nan 0.000 0.443 213 V N 0.366 120.353 119.914 0.123 0.000 2.407 213 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 213 V C 2.507 178.646 176.094 0.075 0.000 1.055 213 V CA 2.144 64.494 62.300 0.084 0.000 1.049 213 V CB -1.021 30.833 31.823 0.052 0.000 0.662 213 V HN 0.646 nan 8.190 nan 0.000 0.455 214 Q N -0.301 119.550 119.800 0.085 0.000 2.364 214 Q HA -0.059 4.281 4.340 -0.000 0.000 0.207 214 Q C 2.303 178.337 176.000 0.056 0.000 0.970 214 Q CA 1.322 57.163 55.803 0.062 0.000 0.888 214 Q CB -0.243 28.530 28.738 0.058 0.000 0.951 214 Q HN 0.710 nan 8.270 nan 0.000 0.469 215 A N 1.217 124.089 122.820 0.086 0.000 1.861 215 A HA 0.069 4.388 4.320 -0.000 0.000 0.212 215 A C 2.344 179.917 177.584 -0.019 0.000 1.199 215 A CA 1.090 53.131 52.037 0.007 0.000 0.613 215 A CB -0.733 18.242 19.000 -0.043 0.000 0.846 215 A HN 0.341 nan 8.150 nan 0.000 0.446 216 A N -0.364 122.463 122.820 0.011 0.000 1.917 216 A HA -0.092 4.227 4.320 -0.000 0.000 0.219 216 A C 2.205 179.791 177.584 0.003 0.000 1.182 216 A CA 2.152 54.191 52.037 0.003 0.000 0.633 216 A CB -0.982 18.034 19.000 0.025 0.000 0.819 216 A HN 0.441 nan 8.150 nan 0.000 0.448 217 V N -0.283 119.640 119.914 0.015 0.000 2.488 217 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 217 V C 2.654 178.755 176.094 0.011 0.000 1.046 217 V CA 2.220 64.530 62.300 0.016 0.000 1.053 217 V CB -0.712 31.126 31.823 0.025 0.000 0.679 217 V HN 0.850 nan 8.190 nan 0.000 0.458 218 T N -3.196 111.362 114.554 0.006 0.000 3.010 218 T HA 0.292 4.642 4.350 -0.000 0.000 0.257 218 T C 1.540 176.232 174.700 -0.014 0.000 1.020 218 T CA 0.835 62.937 62.100 0.003 0.000 0.938 218 T CB 0.671 69.547 68.868 0.013 0.000 1.049 218 T HN 0.858 nan 8.240 nan 0.000 0.522 219 G N 1.519 110.300 108.800 -0.032 0.000 2.233 219 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.270 219 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.270 219 G C -0.084 174.779 174.900 -0.062 0.000 1.011 219 G CA 0.827 45.895 45.100 -0.054 0.000 0.762 219 G HN 0.719 nan 8.290 nan 0.000 0.511 220 K N -0.890 119.478 120.400 -0.054 0.000 2.444 220 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 220 K C 0.655 177.220 176.600 -0.058 0.000 0.993 220 K CA -0.474 55.783 56.287 -0.050 0.000 0.847 220 K CB 1.714 34.203 32.500 -0.017 0.000 1.340 220 K HN 0.250 nan 8.250 nan 0.000 0.446 221 G N 1.134 109.903 108.800 -0.053 0.000 2.503 221 G HA2 0.160 4.120 3.960 -0.000 0.000 0.257 221 G HA3 0.160 4.120 3.960 -0.000 0.000 0.257 221 G C -2.025 172.855 174.900 -0.032 0.000 1.214 221 G CA -1.129 43.947 45.100 -0.040 0.000 0.839 221 G HN 0.263 nan 8.290 nan 0.000 0.559 222 P HA -0.160 nan 4.420 nan 0.000 0.214 222 P C 2.163 179.456 177.300 -0.013 0.000 1.163 222 P CA 0.430 63.390 63.100 -0.234 0.000 0.889 222 P CB 0.136 31.278 31.700 -0.929 0.000 0.790 223 L N -0.469 120.769 121.223 0.025 0.000 2.129 223 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 223 L C 1.932 178.893 176.870 0.151 0.000 1.087 223 L CA 1.960 56.905 54.840 0.176 0.000 0.757 223 L CB -1.571 40.555 42.059 0.112 0.000 0.896 223 L HN -0.079 nan 8.230 nan 0.000 0.434 224 N N -0.561 118.189 118.700 0.083 0.000 2.109 224 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 224 N C 1.591 177.165 175.510 0.107 0.000 1.034 224 N CA 1.793 54.884 53.050 0.068 0.000 0.846 224 N CB -0.190 38.316 38.487 0.032 0.000 1.010 224 N HN 0.518 nan 8.380 nan 0.000 0.425 225 N N -0.930 117.835 118.700 0.107 0.000 2.137 225 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 225 N C 1.121 176.774 175.510 0.238 0.000 1.017 225 N CA 0.969 54.096 53.050 0.129 0.000 0.859 225 N CB -0.229 38.305 38.487 0.079 0.000 1.002 225 N HN 0.397 nan 8.380 nan 0.000 0.428 226 W N 2.045 123.366 121.300 0.034 0.000 2.378 226 W HA -0.019 4.641 4.660 -0.001 0.000 0.313 226 W C 1.873 178.441 176.519 0.082 0.000 1.197 226 W CA 0.542 57.926 57.345 0.064 0.000 1.304 226 W CB -0.827 28.661 29.460 0.048 0.000 1.148 226 W HN -0.230 nan 8.180 nan 0.000 0.494 227 V N 0.555 120.552 119.914 0.138 0.000 3.078 227 V HA -0.221 3.899 4.120 -0.000 0.000 0.265 227 V C 2.095 178.218 176.094 0.048 0.000 1.122 227 V CA 2.068 64.356 62.300 -0.020 0.000 1.141 227 V CB -1.030 30.754 31.823 -0.064 0.000 0.735 227 V HN 0.147 nan 8.190 nan 0.000 0.498 228 T N -1.158 113.467 114.554 0.117 0.000 2.852 228 T HA -0.131 4.219 4.350 -0.000 0.000 0.256 228 T C 1.880 176.666 174.700 0.143 0.000 1.038 228 T CA 1.543 63.708 62.100 0.108 0.000 1.141 228 T CB -0.205 68.728 68.868 0.109 0.000 0.869 228 T HN 0.657 nan 8.240 nan 0.000 0.439 229 H N 0.744 119.878 119.070 0.107 0.000 2.457 229 H HA 0.158 4.713 4.556 -0.000 0.000 0.294 229 H C 1.907 177.288 175.328 0.089 0.000 1.064 229 H CA 1.090 57.201 56.048 0.106 0.000 1.330 229 H CB -0.339 29.511 29.762 0.146 0.000 1.395 229 H HN 0.237 nan 8.280 nan 0.000 0.541 230 L N -1.027 120.259 121.223 0.104 0.000 2.095 230 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 230 L C 2.499 179.336 176.870 -0.054 0.000 1.080 230 L CA 1.043 55.879 54.840 -0.008 0.000 0.759 230 L CB -0.369 41.679 42.059 -0.018 0.000 0.914 230 L HN 0.226 nan 8.230 nan 0.000 0.439 231 S N -1.046 114.638 115.700 -0.026 0.000 2.400 231 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 231 S C 0.533 175.115 174.600 -0.031 0.000 1.025 231 S CA 1.340 59.525 58.200 -0.025 0.000 0.993 231 S CB -0.136 63.060 63.200 -0.005 0.000 0.808 231 S HN 0.373 nan 8.310 nan 0.000 0.478 232 D N -1.134 119.239 120.400 -0.045 0.000 2.668 232 D HA 0.322 4.962 4.640 -0.000 0.000 0.247 232 D C -2.322 173.890 176.300 -0.146 0.000 1.268 232 D CA -1.558 52.409 54.000 -0.055 0.000 0.842 232 D CB 0.969 41.790 40.800 0.034 0.000 1.399 232 D HN -0.155 nan 8.370 nan 0.000 0.530 233 P HA -0.167 nan 4.420 nan 0.000 0.216 233 P C 1.452 178.583 177.300 -0.281 0.000 1.154 233 P CA 1.056 63.870 63.100 -0.477 0.000 0.865 233 P CB 0.327 31.817 31.700 -0.350 0.000 0.789 234 L N -2.178 118.877 121.223 -0.280 0.000 2.072 234 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 234 L C 1.581 178.268 176.870 -0.305 0.000 1.079 234 L CA 1.135 55.771 54.840 -0.339 0.000 0.752 234 L CB -0.813 40.915 42.059 -0.552 0.000 0.906 234 L HN 0.156 nan 8.230 nan 0.000 0.436 235 H N -0.850 118.228 119.070 0.013 0.000 2.550 235 H HA 0.195 4.751 4.556 -0.000 0.000 0.304 235 H C 0.775 176.132 175.328 0.049 0.000 1.086 235 H CA 0.639 56.703 56.048 0.027 0.000 1.089 235 H CB -0.095 29.674 29.762 0.011 0.000 1.528 235 H HN 0.285 nan 8.280 nan 0.000 0.539 236 T N -2.960 111.683 114.554 0.149 0.000 3.332 236 T HA 0.065 4.415 4.350 -0.000 0.000 0.304 236 T C 0.885 175.719 174.700 0.224 0.000 0.971 236 T CA -0.327 61.880 62.100 0.179 0.000 0.954 236 T CB -0.049 68.934 68.868 0.192 0.000 1.175 236 T HN 0.241 nan 8.240 nan 0.000 0.519 237 T N 0.040 114.708 114.554 0.192 0.000 2.732 237 T HA 0.515 4.864 4.350 -0.000 0.000 0.287 237 T C 0.985 175.755 174.700 0.116 0.000 0.993 237 T CA -0.714 61.483 62.100 0.163 0.000 0.966 237 T CB 0.718 69.674 68.868 0.147 0.000 1.047 237 T HN 0.024 nan 8.240 nan 0.000 0.527 238 I N -0.051 120.572 120.570 0.089 0.000 3.735 238 I HA 0.273 4.443 4.170 -0.000 0.000 0.310 238 I C 1.438 177.638 176.117 0.138 0.000 1.270 238 I CA 0.288 61.639 61.300 0.086 0.000 1.207 238 I CB -0.868 37.160 38.000 0.048 0.000 1.013 238 I HN 0.633 nan 8.210 nan 0.000 0.452 239 L N -0.503 120.824 121.223 0.174 0.000 2.375 239 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 239 L C 1.487 178.505 176.870 0.246 0.000 1.108 239 L CA 0.335 55.361 54.840 0.310 0.000 0.830 239 L CB -0.411 41.824 42.059 0.294 0.000 0.959 239 L HN 0.165 nan 8.230 nan 0.000 0.457 240 D N 0.131 120.609 120.400 0.130 0.000 2.310 240 D HA -0.102 4.538 4.640 -0.000 0.000 0.212 240 D C 2.145 178.461 176.300 0.028 0.000 0.965 240 D CA 0.511 54.541 54.000 0.049 0.000 0.879 240 D CB 0.113 40.952 40.800 0.065 0.000 0.921 240 D HN 0.181 nan 8.370 nan 0.000 0.510 241 R N 0.384 120.938 120.500 0.091 0.000 2.062 241 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 241 R C 2.301 178.662 176.300 0.101 0.000 1.128 241 R CA 0.617 56.770 56.100 0.088 0.000 0.960 241 R CB -0.810 29.555 30.300 0.107 0.000 0.855 241 R HN 0.380 nan 8.270 nan 0.000 0.432 242 F N -0.290 119.671 119.950 0.018 0.000 2.387 242 F HA 0.231 4.758 4.527 -0.000 0.000 0.294 242 F C 0.958 176.768 175.800 0.016 0.000 1.093 242 F CA 0.179 58.188 58.000 0.015 0.000 1.420 242 F CB -0.001 39.007 39.000 0.014 0.000 1.086 242 F HN -0.178 nan 8.300 nan 0.000 0.531 243 L N 0.000 120.630 121.223 -0.989 0.000 2.949 243 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 243 L CA 0.000 54.285 54.840 -0.926 0.000 0.813 243 L CB 0.000 41.547 42.059 -0.853 0.000 0.961 243 L HN 0.000 nan 8.230 nan 0.000 0.502