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 3kzt_1_A DATA FIRST_RESID 35 DATA SEQUENCE ADVQANVSDS SRIEQEAIGX IEDFYEAYAA SFXSTGKEAL ALGDSIKQKF DATA SEQUENCE LTKELIEKVD RLIEATDADP IIRAQDLGEN DXKTLSVKHL NDNWYEVNYT DATA SEQUENCE SAKGSQYERA VSIPVRVVNV DGQYLIDDIT PE 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.589 177.584 0.008 0.000 1.274 35 A CA 0.000 52.041 52.037 0.007 0.000 0.836 35 A CB 0.000 19.004 19.000 0.007 0.000 0.831 36 D N 0.135 120.540 120.400 0.007 0.000 3.278 36 D HA -0.119 4.523 4.640 0.003 0.000 0.233 36 D C 0.866 177.170 176.300 0.008 0.000 1.149 36 D CA 0.787 54.791 54.000 0.007 0.000 0.957 36 D CB -1.048 39.756 40.800 0.007 0.000 0.913 36 D HN 0.518 nan 8.370 nan 0.000 0.409 37 V N 2.157 122.076 119.914 0.008 0.000 2.295 37 V HA -0.295 3.827 4.120 0.003 0.000 0.246 37 V C 2.505 178.604 176.094 0.008 0.000 1.049 37 V CA 2.383 64.688 62.300 0.008 0.000 1.024 37 V CB -0.363 31.464 31.823 0.008 0.000 0.648 37 V HN 0.499 nan 8.190 nan 0.000 0.447 38 Q N 0.717 120.522 119.800 0.008 0.000 2.084 38 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 38 Q C 2.089 178.094 176.000 0.008 0.000 0.978 38 Q CA 2.344 58.152 55.803 0.008 0.000 0.844 38 Q CB -0.658 28.084 28.738 0.007 0.000 0.898 38 Q HN 0.588 nan 8.270 nan 0.000 0.426 39 A N 0.449 123.274 122.820 0.008 0.000 1.873 39 A HA -0.188 4.133 4.320 0.003 0.000 0.215 39 A C 1.947 179.537 177.584 0.010 0.000 1.186 39 A CA 1.575 53.617 52.037 0.009 0.000 0.616 39 A CB -0.766 18.239 19.000 0.009 0.000 0.823 39 A HN 0.489 nan 8.150 nan 0.000 0.442 40 N N 0.270 118.975 118.700 0.010 0.000 2.069 40 N HA -0.136 4.606 4.740 0.003 0.000 0.191 40 N C 1.748 177.263 175.510 0.008 0.000 1.031 40 N CA 1.694 54.750 53.050 0.010 0.000 0.852 40 N CB -0.664 37.830 38.487 0.011 0.000 1.018 40 N HN 0.264 nan 8.380 nan 0.000 0.423 41 V N 1.426 121.345 119.914 0.008 0.000 2.270 41 V HA -0.202 3.920 4.120 0.003 0.000 0.245 41 V C 2.510 178.607 176.094 0.004 0.000 1.043 41 V CA 2.066 64.369 62.300 0.006 0.000 1.014 41 V CB -0.828 31.000 31.823 0.008 0.000 0.645 41 V HN 0.451 nan 8.190 nan 0.000 0.447 42 S N -0.356 115.348 115.700 0.006 0.000 2.383 42 S HA -0.225 4.247 4.470 0.003 0.000 0.227 42 S C 1.679 176.284 174.600 0.008 0.000 1.026 42 S CA 1.481 59.685 58.200 0.007 0.000 0.981 42 S CB -0.540 62.666 63.200 0.008 0.000 0.818 42 S HN 0.563 nan 8.310 nan 0.000 0.472 43 D N 1.968 122.374 120.400 0.010 0.000 2.097 43 D HA -0.021 4.621 4.640 0.003 0.000 0.195 43 D C 2.256 178.562 176.300 0.011 0.000 0.989 43 D CA 1.508 55.517 54.000 0.015 0.000 0.827 43 D CB -0.611 40.199 40.800 0.017 0.000 0.966 43 D HN 0.440 nan 8.370 nan 0.000 0.456 44 S N 0.000 115.700 115.700 -0.000 0.000 2.368 44 S HA -0.156 4.316 4.470 0.003 0.000 0.225 44 S C 2.058 176.634 174.600 -0.040 0.000 1.030 44 S CA 1.228 59.415 58.200 -0.022 0.000 0.999 44 S CB -0.256 62.928 63.200 -0.027 0.000 0.844 44 S HN 0.187 nan 8.310 nan 0.000 0.459 45 S N 1.006 116.692 115.700 -0.022 0.000 2.368 45 S HA -0.082 4.390 4.470 0.003 0.000 0.224 45 S C 1.995 176.589 174.600 -0.011 0.000 1.029 45 S CA 1.097 59.287 58.200 -0.018 0.000 0.988 45 S CB -0.215 62.983 63.200 -0.003 0.000 0.838 45 S HN 0.466 nan 8.310 nan 0.000 0.462 46 R N 0.312 120.811 120.500 -0.001 0.000 2.070 46 R HA 0.000 4.342 4.340 0.003 0.000 0.233 46 R C 2.294 178.594 176.300 -0.000 0.000 1.137 46 R CA 1.891 57.994 56.100 0.005 0.000 0.945 46 R CB -0.476 29.835 30.300 0.018 0.000 0.845 46 R HN 0.479 nan 8.270 nan 0.000 0.430 47 I N 0.785 121.365 120.570 0.017 0.000 2.226 47 I HA -0.265 3.907 4.170 0.003 0.000 0.245 47 I C 2.096 178.192 176.117 -0.034 0.000 1.100 47 I CA 1.552 62.876 61.300 0.039 0.000 1.374 47 I CB -0.279 37.776 38.000 0.091 0.000 1.057 47 I HN 0.336 nan 8.210 nan 0.000 0.413 48 E N 0.225 120.414 120.200 -0.019 0.000 2.077 48 E HA -0.243 4.109 4.350 0.003 0.000 0.193 48 E C 2.253 178.845 176.600 -0.013 0.000 0.989 48 E CA 0.952 57.375 56.400 0.039 0.000 0.800 48 E CB -0.019 29.656 29.700 -0.041 0.000 0.746 48 E HN 0.434 nan 8.360 nan 0.000 0.452 49 Q N 0.586 120.363 119.800 -0.039 0.000 2.119 49 Q HA -0.163 4.179 4.340 0.003 0.000 0.201 49 Q C 1.886 177.807 176.000 -0.131 0.000 0.972 49 Q CA 1.156 56.926 55.803 -0.055 0.000 0.847 49 Q CB -0.076 28.648 28.738 -0.025 0.000 0.903 49 Q HN 0.436 nan 8.270 nan 0.000 0.433 50 E N 0.672 120.761 120.200 -0.185 0.000 2.077 50 E HA -0.144 4.208 4.350 0.003 0.000 0.193 50 E C 1.959 178.191 176.600 -0.613 0.000 0.989 50 E CA 1.030 57.246 56.400 -0.306 0.000 0.800 50 E CB -0.097 29.459 29.700 -0.240 0.000 0.746 50 E HN 0.324 nan 8.360 nan 0.000 0.452 51 A N 1.277 123.625 122.820 -0.786 0.000 1.877 51 A HA -0.179 4.143 4.320 0.003 0.000 0.216 51 A C 2.202 179.426 177.584 -0.600 0.000 1.186 51 A CA 1.106 52.622 52.037 -0.868 0.000 0.620 51 A CB -0.651 17.846 19.000 -0.838 0.000 0.822 51 A HN 0.137 nan 8.150 nan 0.000 0.443 52 I N 0.176 120.478 120.570 -0.447 0.000 2.151 52 I HA -0.186 3.986 4.170 0.003 0.000 0.243 52 I C 1.977 178.006 176.117 -0.147 0.000 1.080 52 I CA 0.586 61.745 61.300 -0.235 0.000 1.339 52 I CB -0.922 37.038 38.000 -0.066 0.000 1.039 52 I HN 0.412 nan 8.210 nan 0.000 0.409 56 E N 1.879 122.100 120.200 0.035 0.000 2.085 56 E HA -0.244 4.108 4.350 0.003 0.000 0.194 56 E C 1.025 177.621 176.600 -0.006 0.000 0.994 56 E CA 2.035 58.448 56.400 0.021 0.000 0.801 56 E CB 0.014 29.711 29.700 -0.004 0.000 0.743 56 E HN 0.447 nan 8.360 nan 0.000 0.453 57 D N 0.109 120.489 120.400 -0.034 0.000 2.117 57 D HA -0.155 4.487 4.640 0.003 0.000 0.197 57 D C 1.639 177.738 176.300 -0.335 0.000 0.987 57 D CA 0.678 54.629 54.000 -0.081 0.000 0.829 57 D CB -0.376 40.461 40.800 0.063 0.000 0.961 57 D HN 0.095 nan 8.370 nan 0.000 0.460 58 F N 0.784 120.250 119.950 -0.806 0.000 2.069 58 F HA -0.261 4.267 4.527 0.003 0.000 0.298 58 F C 2.117 177.643 175.800 -0.456 0.000 1.113 58 F CA 1.379 58.709 58.000 -1.117 0.000 1.214 58 F CB -0.855 37.560 39.000 -0.976 0.000 0.978 58 F HN -0.059 nan 8.300 nan 0.000 0.474 59 Y N 0.835 120.785 120.300 -0.583 0.000 2.224 59 Y HA -0.163 4.389 4.550 0.004 0.000 0.289 59 Y C 2.524 178.233 175.900 -0.320 0.000 1.146 59 Y CA 1.982 59.775 58.100 -0.511 0.000 1.182 59 Y CB -0.642 37.658 38.460 -0.268 0.000 0.983 59 Y HN 0.210 nan 8.280 nan 0.000 0.524 60 E N -0.455 119.686 120.200 -0.097 0.000 2.072 60 E HA -0.186 4.166 4.350 0.003 0.000 0.191 60 E C 2.399 178.948 176.600 -0.084 0.000 0.985 60 E CA 0.911 57.267 56.400 -0.073 0.000 0.801 60 E CB -0.257 29.419 29.700 -0.040 0.000 0.750 60 E HN 0.451 nan 8.360 nan 0.000 0.452 61 A N 0.686 123.440 122.820 -0.111 0.000 1.873 61 A HA -0.212 4.110 4.320 0.003 0.000 0.215 61 A C 2.050 179.603 177.584 -0.052 0.000 1.186 61 A CA 1.333 53.343 52.037 -0.044 0.000 0.616 61 A CB -0.800 18.219 19.000 0.032 0.000 0.823 61 A HN 0.361 nan 8.150 nan 0.000 0.442 62 Y N 0.667 120.760 120.300 -0.345 0.000 2.145 62 Y HA -0.112 4.440 4.550 0.003 0.000 0.286 62 Y C 2.713 178.564 175.900 -0.081 0.000 1.145 62 Y CA 1.148 59.047 58.100 -0.335 0.000 1.148 62 Y CB -0.618 37.345 38.460 -0.828 0.000 0.981 62 Y HN 0.312 nan 8.280 nan 0.000 0.507 63 A N 0.292 123.074 122.820 -0.063 0.000 1.940 63 A HA -0.168 4.154 4.320 0.003 0.000 0.219 63 A C 2.422 180.036 177.584 0.049 0.000 1.176 63 A CA 1.983 54.023 52.037 0.005 0.000 0.631 63 A CB -1.480 17.468 19.000 -0.086 0.000 0.814 63 A HN 0.576 nan 8.150 nan 0.000 0.446 64 A N 0.316 123.124 122.820 -0.020 0.000 2.019 64 A HA -0.077 4.245 4.320 0.003 0.000 0.219 64 A C 2.435 179.991 177.584 -0.047 0.000 1.164 64 A CA 2.143 54.168 52.037 -0.020 0.000 0.644 64 A CB -0.934 18.052 19.000 -0.023 0.000 0.805 64 A HN 1.082 nan 8.150 nan 0.000 0.449 65 S N -0.844 114.776 115.700 -0.133 0.000 2.442 65 S HA -0.008 4.464 4.470 0.003 0.000 0.236 65 S C 0.739 175.142 174.600 -0.327 0.000 1.007 65 S CA 0.209 58.254 58.200 -0.258 0.000 0.965 65 S CB -0.684 62.272 63.200 -0.407 0.000 0.773 65 S HN 0.280 nan 8.310 nan 0.000 0.504 69 T N 0.820 115.357 114.554 -0.029 0.000 3.316 69 T HA 0.737 5.089 4.350 0.003 0.000 0.253 69 T C 0.613 175.297 174.700 -0.026 0.000 0.995 69 T CA 0.257 62.343 62.100 -0.023 0.000 1.031 69 T CB -0.481 68.382 68.868 -0.007 0.000 1.125 69 T HN 1.882 nan 8.240 nan 0.000 0.539 70 G N 0.189 108.967 108.800 -0.038 0.000 2.721 70 G HA2 0.497 4.459 3.960 0.003 0.000 0.296 70 G HA3 0.497 4.459 3.960 0.003 0.000 0.296 70 G C 0.828 175.702 174.900 -0.044 0.000 1.383 70 G CA -0.061 45.019 45.100 -0.033 0.000 0.788 70 G HN 0.313 nan 8.290 nan 0.000 0.500 71 K N -0.399 119.981 120.400 -0.034 0.000 2.160 71 K HA -0.201 4.121 4.320 0.003 0.000 0.206 71 K C 1.789 178.363 176.600 -0.044 0.000 1.047 71 K CA 2.343 58.609 56.287 -0.035 0.000 0.930 71 K CB -0.246 32.239 32.500 -0.024 0.000 0.720 71 K HN 0.650 nan 8.250 nan 0.000 0.450 72 E N 1.251 121.425 120.200 -0.043 0.000 2.204 72 E HA -0.196 4.156 4.350 0.003 0.000 0.195 72 E C 1.998 178.553 176.600 -0.075 0.000 0.990 72 E CA 1.044 57.416 56.400 -0.047 0.000 0.821 72 E CB -0.210 29.467 29.700 -0.038 0.000 0.750 72 E HN 0.443 nan 8.360 nan 0.000 0.477 73 A N 1.632 124.392 122.820 -0.100 0.000 1.845 73 A HA -0.133 4.189 4.320 0.003 0.000 0.215 73 A C 2.221 179.681 177.584 -0.207 0.000 1.195 73 A CA 1.358 53.293 52.037 -0.169 0.000 0.616 73 A CB -0.609 18.283 19.000 -0.180 0.000 0.832 73 A HN 0.223 nan 8.150 nan 0.000 0.443 74 L N -0.258 120.872 121.223 -0.155 0.000 2.046 74 L HA -0.112 4.230 4.340 0.003 0.000 0.208 74 L C 3.013 179.841 176.870 -0.070 0.000 1.077 74 L CA 1.866 56.633 54.840 -0.121 0.000 0.747 74 L CB -0.956 41.058 42.059 -0.075 0.000 0.896 74 L HN 0.407 nan 8.230 nan 0.000 0.432 75 A N -0.814 121.973 122.820 -0.054 0.000 1.883 75 A HA -0.233 4.089 4.320 0.003 0.000 0.217 75 A C 2.298 179.872 177.584 -0.016 0.000 1.186 75 A CA 2.065 54.086 52.037 -0.026 0.000 0.624 75 A CB -0.888 18.098 19.000 -0.024 0.000 0.822 75 A HN 0.335 nan 8.150 nan 0.000 0.444 76 L N -0.188 121.013 121.223 -0.037 0.000 2.072 76 L HA 0.053 4.395 4.340 0.003 0.000 0.205 76 L C 2.489 179.367 176.870 0.013 0.000 1.079 76 L CA 2.088 56.918 54.840 -0.016 0.000 0.752 76 L CB -0.995 41.039 42.059 -0.043 0.000 0.906 76 L HN 0.326 nan 8.230 nan 0.000 0.436 77 G N -0.997 107.768 108.800 -0.058 0.000 2.446 77 G HA2 -0.294 3.668 3.960 0.003 0.000 0.217 77 G HA3 -0.294 3.668 3.960 0.003 0.000 0.217 77 G C 1.269 176.300 174.900 0.218 0.000 1.168 77 G CA 1.006 46.121 45.100 0.025 0.000 0.771 77 G HN 0.411 nan 8.290 nan 0.000 0.551 78 D N 0.547 121.011 120.400 0.106 0.000 2.117 78 D HA -0.039 4.603 4.640 0.003 0.000 0.198 78 D C 2.912 179.271 176.300 0.099 0.000 0.982 78 D CA 1.116 55.176 54.000 0.101 0.000 0.828 78 D CB -0.364 40.465 40.800 0.050 0.000 0.967 78 D HN 0.247 nan 8.370 nan 0.000 0.464 79 S N 0.663 116.412 115.700 0.082 0.000 2.359 79 S HA -0.134 4.338 4.470 0.003 0.000 0.224 79 S C 2.217 176.894 174.600 0.128 0.000 1.035 79 S CA 0.676 58.922 58.200 0.076 0.000 1.018 79 S CB -0.226 63.008 63.200 0.057 0.000 0.876 79 S HN 0.266 nan 8.310 nan 0.000 0.448 80 I N 1.220 121.920 120.570 0.217 0.000 2.252 80 I HA -0.203 3.969 4.170 0.003 0.000 0.245 80 I C 2.354 178.721 176.117 0.418 0.000 1.102 80 I CA 1.213 62.746 61.300 0.388 0.000 1.385 80 I CB -0.242 38.032 38.000 0.456 0.000 1.064 80 I HN 0.199 nan 8.210 nan 0.000 0.414 81 K N 0.286 120.864 120.400 0.297 0.000 2.097 81 K HA -0.179 4.143 4.320 0.003 0.000 0.206 81 K C 2.187 178.804 176.600 0.029 0.000 1.049 81 K CA 1.062 57.420 56.287 0.118 0.000 0.933 81 K CB -0.114 32.434 32.500 0.079 0.000 0.717 81 K HN 0.312 nan 8.250 nan 0.000 0.442 82 Q N 0.779 120.605 119.800 0.044 0.000 2.124 82 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 82 Q C 2.041 178.013 176.000 -0.047 0.000 0.977 82 Q CA 1.296 57.096 55.803 -0.005 0.000 0.850 82 Q CB -0.053 28.686 28.738 0.002 0.000 0.901 82 Q HN 0.320 nan 8.270 nan 0.000 0.429 83 K N -0.046 120.326 120.400 -0.045 0.000 2.007 83 K HA -0.070 4.252 4.320 0.003 0.000 0.206 83 K C 1.732 178.143 176.600 -0.315 0.000 1.047 83 K CA 0.972 57.136 56.287 -0.206 0.000 0.937 83 K CB 0.005 32.335 32.500 -0.284 0.000 0.718 83 K HN 0.026 nan 8.250 nan 0.000 0.438 84 F N 1.083 120.965 119.950 -0.114 0.000 2.569 84 F HA 0.196 4.725 4.527 0.003 0.000 0.295 84 F C 0.647 176.233 175.800 -0.358 0.000 1.115 84 F CA 0.096 57.949 58.000 -0.244 0.000 1.450 84 F CB 0.284 39.071 39.000 -0.355 0.000 1.107 84 F HN -0.100 nan 8.300 nan 0.000 0.563 85 L N -0.061 121.047 121.223 -0.190 0.000 2.334 85 L HA 0.417 4.759 4.340 0.003 0.000 0.272 85 L C 0.554 177.350 176.870 -0.123 0.000 1.020 85 L CA -1.064 53.651 54.840 -0.208 0.000 0.812 85 L CB 1.419 43.328 42.059 -0.250 0.000 1.264 85 L HN -0.059 nan 8.230 nan 0.000 0.439 86 T N -2.096 112.396 114.554 -0.102 0.000 2.813 86 T HA 0.232 4.584 4.350 0.003 0.000 0.297 86 T C 1.179 175.845 174.700 -0.057 0.000 1.036 86 T CA 0.054 62.111 62.100 -0.073 0.000 1.044 86 T CB 1.197 70.028 68.868 -0.062 0.000 0.993 86 T HN 0.730 nan 8.240 nan 0.000 0.535 87 K N 0.794 121.168 120.400 -0.043 0.000 2.103 87 K HA -0.142 4.180 4.320 0.003 0.000 0.207 87 K C 2.053 178.640 176.600 -0.022 0.000 1.048 87 K CA 2.234 58.503 56.287 -0.030 0.000 0.930 87 K CB -1.296 31.189 32.500 -0.025 0.000 0.716 87 K HN 0.860 nan 8.250 nan 0.000 0.444 88 E N -0.094 120.093 120.200 -0.022 0.000 2.072 88 E HA -0.043 4.309 4.350 0.003 0.000 0.191 88 E C 1.978 178.573 176.600 -0.008 0.000 0.985 88 E CA 1.038 57.431 56.400 -0.011 0.000 0.801 88 E CB -0.188 29.506 29.700 -0.009 0.000 0.750 88 E HN 0.389 nan 8.360 nan 0.000 0.452 89 L N 0.595 121.804 121.223 -0.022 0.000 2.056 89 L HA -0.063 4.279 4.340 0.003 0.000 0.207 89 L C 1.877 178.737 176.870 -0.017 0.000 1.078 89 L CA 1.478 56.305 54.840 -0.021 0.000 0.749 89 L CB -0.359 41.669 42.059 -0.052 0.000 0.901 89 L HN 0.157 nan 8.230 nan 0.000 0.433 90 I N -0.454 120.099 120.570 -0.027 0.000 2.208 90 I HA -0.312 3.860 4.170 0.003 0.000 0.245 90 I C 2.380 178.500 176.117 0.005 0.000 1.097 90 I CA 1.500 62.792 61.300 -0.015 0.000 1.363 90 I CB -0.329 37.661 38.000 -0.018 0.000 1.051 90 I HN 0.374 nan 8.210 nan 0.000 0.413 91 E N 0.649 120.852 120.200 0.004 0.000 2.072 91 E HA -0.277 4.075 4.350 0.003 0.000 0.191 91 E C 2.153 178.766 176.600 0.020 0.000 0.985 91 E CA 1.117 57.524 56.400 0.012 0.000 0.801 91 E CB -0.089 29.617 29.700 0.009 0.000 0.750 91 E HN 0.371 nan 8.360 nan 0.000 0.452 92 K N 0.995 121.409 120.400 0.022 0.000 2.097 92 K HA -0.130 4.192 4.320 0.003 0.000 0.206 92 K C 1.994 178.619 176.600 0.042 0.000 1.049 92 K CA 0.934 57.242 56.287 0.034 0.000 0.933 92 K CB 0.108 32.632 32.500 0.041 0.000 0.717 92 K HN -0.051 nan 8.250 nan 0.000 0.442 93 V N 1.929 121.866 119.914 0.038 0.000 2.427 93 V HA -0.223 3.899 4.120 0.003 0.000 0.248 93 V C 1.584 177.710 176.094 0.053 0.000 1.051 93 V CA 2.021 64.350 62.300 0.049 0.000 1.048 93 V CB -0.486 31.361 31.823 0.041 0.000 0.666 93 V HN 0.385 nan 8.190 nan 0.000 0.456 94 D N 0.002 120.427 120.400 0.042 0.000 2.117 94 D HA -0.129 4.513 4.640 0.003 0.000 0.197 94 D C 2.417 178.740 176.300 0.039 0.000 0.987 94 D CA 1.141 55.165 54.000 0.040 0.000 0.829 94 D CB -0.263 40.556 40.800 0.031 0.000 0.961 94 D HN 0.377 nan 8.370 nan 0.000 0.460 95 R N 0.068 120.590 120.500 0.037 0.000 2.081 95 R HA -0.019 4.323 4.340 0.003 0.000 0.235 95 R C 2.521 178.846 176.300 0.041 0.000 1.131 95 R CA 0.637 56.758 56.100 0.036 0.000 0.960 95 R CB -0.390 29.929 30.300 0.033 0.000 0.856 95 R HN 0.239 nan 8.270 nan 0.000 0.436 96 L N 0.347 121.600 121.223 0.050 0.000 2.093 96 L HA -0.139 4.203 4.340 0.003 0.000 0.208 96 L C 2.359 179.265 176.870 0.060 0.000 1.085 96 L CA 1.011 55.885 54.840 0.057 0.000 0.755 96 L CB -0.325 41.775 42.059 0.068 0.000 0.904 96 L HN 0.155 nan 8.230 nan 0.000 0.435 97 I N -0.326 120.282 120.570 0.063 0.000 2.208 97 I HA -0.287 3.885 4.170 0.003 0.000 0.245 97 I C 2.669 178.817 176.117 0.051 0.000 1.097 97 I CA 1.293 62.632 61.300 0.065 0.000 1.363 97 I CB -0.210 37.830 38.000 0.067 0.000 1.051 97 I HN 0.162 nan 8.210 nan 0.000 0.413 98 E N 0.320 120.545 120.200 0.043 0.000 2.107 98 E HA -0.098 4.254 4.350 0.003 0.000 0.191 98 E C 2.205 178.825 176.600 0.033 0.000 0.982 98 E CA 0.977 57.398 56.400 0.034 0.000 0.809 98 E CB -0.514 29.204 29.700 0.029 0.000 0.756 98 E HN 0.678 nan 8.360 nan 0.000 0.459 99 A N 1.313 124.154 122.820 0.035 0.000 1.854 99 A HA -0.019 4.303 4.320 0.003 0.000 0.214 99 A C 2.067 179.671 177.584 0.033 0.000 1.192 99 A CA 1.568 53.624 52.037 0.032 0.000 0.611 99 A CB -0.807 18.213 19.000 0.034 0.000 0.832 99 A HN 0.522 nan 8.150 nan 0.000 0.442 100 T N -3.048 111.531 114.554 0.041 0.000 2.852 100 T HA 0.452 4.804 4.350 0.003 0.000 0.281 100 T C -0.439 174.287 174.700 0.043 0.000 0.993 100 T CA -0.252 61.873 62.100 0.042 0.000 0.933 100 T CB 0.981 69.880 68.868 0.051 0.000 1.187 100 T HN 0.119 nan 8.240 nan 0.000 0.559 101 D N 0.776 121.202 120.400 0.043 0.000 2.963 101 D HA 0.574 5.216 4.640 0.003 0.000 0.361 101 D C -0.450 175.883 176.300 0.055 0.000 1.317 101 D CA -0.122 53.904 54.000 0.044 0.000 0.832 101 D CB 0.572 41.391 40.800 0.032 0.000 1.135 101 D HN 0.830 nan 8.370 nan 0.000 0.476 102 A N 0.341 123.204 122.820 0.071 0.000 2.612 102 A HA 0.371 4.693 4.320 0.003 0.000 0.293 102 A C -1.315 176.341 177.584 0.120 0.000 1.075 102 A CA -0.759 51.332 52.037 0.091 0.000 0.680 102 A CB 1.931 20.979 19.000 0.080 0.000 1.279 102 A HN -0.042 nan 8.150 nan 0.000 0.411 103 D N 1.836 122.333 120.400 0.161 0.000 2.338 103 D HA 0.276 4.918 4.640 0.003 0.000 0.255 103 D C -1.309 175.108 176.300 0.195 0.000 1.237 103 D CA -1.604 52.523 54.000 0.213 0.000 0.883 103 D CB 1.249 42.245 40.800 0.327 0.000 1.087 103 D HN 0.180 nan 8.370 nan 0.000 0.485 104 P HA -0.126 nan 4.420 nan 0.000 0.222 104 P C 1.688 179.104 177.300 0.194 0.000 1.147 104 P CA 0.283 63.477 63.100 0.155 0.000 0.790 104 P CB 0.548 32.322 31.700 0.124 0.000 0.780 105 I N 0.674 121.367 120.570 0.204 0.000 2.179 105 I HA -0.167 4.005 4.170 0.003 0.000 0.242 105 I C 2.428 178.765 176.117 0.368 0.000 1.088 105 I CA 1.585 63.016 61.300 0.218 0.000 1.357 105 I CB -1.128 36.869 38.000 -0.005 0.000 1.051 105 I HN 0.047 nan 8.210 nan 0.000 0.409 106 I N -2.334 118.443 120.570 0.346 0.000 3.968 106 I HA 0.229 4.401 4.170 0.003 0.000 0.328 106 I C 0.542 176.864 176.117 0.341 0.000 1.290 106 I CA -0.133 61.390 61.300 0.372 0.000 1.163 106 I CB -0.056 38.051 38.000 0.179 0.000 1.024 106 I HN 0.038 nan 8.210 nan 0.000 0.413 107 R N 1.385 122.028 120.500 0.238 0.000 3.264 107 R HA -0.107 4.235 4.340 0.003 0.000 0.251 107 R C -0.294 176.082 176.300 0.126 0.000 0.971 107 R CA 0.487 56.681 56.100 0.157 0.000 0.658 107 R CB -1.959 28.414 30.300 0.121 0.000 1.095 107 R HN 0.744 nan 8.270 nan 0.000 0.443 108 A N -0.833 122.065 122.820 0.129 0.000 2.566 108 A HA 0.368 4.690 4.320 0.003 0.000 0.290 108 A C 0.244 177.880 177.584 0.087 0.000 1.071 108 A CA -0.790 51.299 52.037 0.087 0.000 0.658 108 A CB 1.164 20.214 19.000 0.084 0.000 1.285 108 A HN 0.177 nan 8.150 nan 0.000 0.427 109 Q N -0.317 119.520 119.800 0.062 0.000 2.163 109 Q HA 0.082 4.423 4.340 0.003 0.000 0.198 109 Q C -0.306 175.758 176.000 0.107 0.000 0.954 109 Q CA 1.185 57.041 55.803 0.087 0.000 0.851 109 Q CB 0.328 29.101 28.738 0.058 0.000 0.928 109 Q HN 0.696 nan 8.270 nan 0.000 0.459 110 D N -1.484 118.915 120.400 -0.002 0.000 2.615 110 D HA 0.411 5.053 4.640 0.003 0.000 0.267 110 D C -1.685 174.453 176.300 -0.270 0.000 1.236 110 D CA -0.561 53.380 54.000 -0.099 0.000 0.839 110 D CB 1.578 42.392 40.800 0.024 0.000 1.380 110 D HN -0.099 nan 8.370 nan 0.000 0.433 111 L N 0.958 121.927 121.223 -0.424 0.000 2.329 111 L HA 0.660 5.002 4.340 0.003 0.000 0.279 111 L C 1.054 177.839 176.870 -0.141 0.000 1.014 111 L CA -0.956 53.691 54.840 -0.322 0.000 0.814 111 L CB 1.966 43.707 42.059 -0.530 0.000 1.257 111 L HN 0.407 nan 8.230 nan 0.000 0.424 112 G N 0.470 109.234 108.800 -0.059 0.000 2.527 112 G HA2 0.079 4.040 3.960 0.003 0.000 0.248 112 G HA3 0.079 4.040 3.960 0.003 0.000 0.248 112 G C 0.509 175.391 174.900 -0.031 0.000 1.231 112 G CA -0.247 44.841 45.100 -0.020 0.000 0.838 112 G HN 0.870 nan 8.290 nan 0.000 0.570 113 E N 0.604 120.794 120.200 -0.016 0.000 2.268 113 E HA -0.115 4.237 4.350 0.003 0.000 0.195 113 E C 1.435 178.027 176.600 -0.013 0.000 0.995 113 E CA 0.760 57.150 56.400 -0.018 0.000 0.836 113 E CB 0.123 29.819 29.700 -0.006 0.000 0.763 113 E HN 0.479 nan 8.360 nan 0.000 0.491 114 N N 1.195 119.895 118.700 -0.000 0.000 2.398 114 N HA -0.023 4.719 4.740 0.003 0.000 0.188 114 N C -0.329 175.194 175.510 0.023 0.000 1.122 114 N CA 0.277 53.333 53.050 0.009 0.000 0.866 114 N CB 0.119 38.615 38.487 0.015 0.000 0.970 114 N HN 0.171 nan 8.380 nan 0.000 0.462 118 T N 0.046 114.624 114.554 0.041 0.000 3.144 118 T HA 0.211 4.563 4.350 0.003 0.000 0.249 118 T C 0.461 175.199 174.700 0.064 0.000 1.089 118 T CA -0.301 61.831 62.100 0.054 0.000 0.989 118 T CB -0.133 68.779 68.868 0.074 0.000 0.992 118 T HN -0.020 nan 8.240 nan 0.000 0.540 119 L N 2.540 123.786 121.223 0.038 0.000 2.499 119 L HA 0.488 4.830 4.340 0.003 0.000 0.273 119 L C -0.029 176.841 176.870 0.001 0.000 1.195 119 L CA 0.451 55.297 54.840 0.011 0.000 0.882 119 L CB 0.768 42.799 42.059 -0.047 0.000 1.133 119 L HN 0.261 nan 8.230 nan 0.000 0.483 120 S N 4.121 119.819 115.700 -0.004 0.000 2.668 120 S HA 0.691 5.162 4.470 0.003 0.000 0.277 120 S C -1.243 173.353 174.600 -0.006 0.000 1.170 120 S CA -0.669 57.531 58.200 0.000 0.000 0.994 120 S CB 0.923 64.130 63.200 0.012 0.000 1.051 120 S HN 0.453 nan 8.310 nan 0.000 0.484 121 V N 5.686 125.602 119.914 0.004 0.000 2.581 121 V HA 0.761 4.883 4.120 0.003 0.000 0.303 121 V C -0.227 175.920 176.094 0.088 0.000 1.041 121 V CA -0.715 61.604 62.300 0.033 0.000 0.907 121 V CB 1.674 33.505 31.823 0.013 0.000 0.994 121 V HN 0.931 nan 8.190 nan 0.000 0.442 122 K N 2.239 122.729 120.400 0.149 0.000 2.536 122 K HA 0.501 4.823 4.320 0.003 0.000 0.269 122 K C -0.999 175.765 176.600 0.273 0.000 0.965 122 K CA -0.877 55.522 56.287 0.187 0.000 0.860 122 K CB 2.108 34.669 32.500 0.102 0.000 1.423 122 K HN 0.751 nan 8.250 nan 0.000 0.438 123 H N 2.623 121.770 119.070 0.129 0.000 2.683 123 H HA 0.164 4.722 4.556 0.003 0.000 0.339 123 H C -0.201 175.057 175.328 -0.116 0.000 1.081 123 H CA -0.097 55.875 56.048 -0.127 0.000 1.432 123 H CB 0.913 30.593 29.762 -0.137 0.000 1.462 123 H HN 0.614 nan 8.280 nan 0.000 0.557 124 L N 3.394 124.180 121.223 -0.727 0.000 2.370 124 L HA 0.109 4.451 4.340 0.003 0.000 0.191 124 L C 0.423 176.867 176.870 -0.710 0.000 1.203 124 L CA 0.122 54.668 54.840 -0.490 0.000 0.825 124 L CB 0.031 41.960 42.059 -0.218 0.000 1.048 124 L HN 0.688 nan 8.230 nan 0.000 0.487 125 N N -1.866 116.412 118.700 -0.703 0.000 2.636 125 N HA 0.130 4.872 4.740 0.003 0.000 0.261 125 N C -1.316 174.160 175.510 -0.057 0.000 1.195 125 N CA -0.368 52.475 53.050 -0.345 0.000 0.902 125 N CB 2.268 40.680 38.487 -0.124 0.000 1.627 125 N HN 0.106 nan 8.380 nan 0.000 0.491 126 D N 0.693 121.183 120.400 0.151 0.000 3.608 126 D HA -0.249 4.393 4.640 0.003 0.000 0.152 126 D C 0.136 176.565 176.300 0.215 0.000 0.971 126 D CA 1.304 55.418 54.000 0.190 0.000 1.072 126 D CB -0.838 40.064 40.800 0.170 0.000 0.507 126 D HN 0.742 nan 8.370 nan 0.000 0.520 127 N N 0.201 118.978 118.700 0.128 0.000 2.268 127 N HA 0.086 4.828 4.740 0.003 0.000 0.204 127 N C -0.269 175.222 175.510 -0.031 0.000 1.124 127 N CA 0.112 53.218 53.050 0.095 0.000 0.838 127 N CB -0.016 38.491 38.487 0.033 0.000 0.994 127 N HN 0.281 nan 8.380 nan 0.000 0.489 128 W N 0.530 121.786 121.300 -0.074 0.000 2.315 128 W HA 0.346 5.007 4.660 0.002 0.000 0.316 128 W C -0.152 176.157 176.519 -0.350 0.000 1.211 128 W CA -0.321 56.977 57.345 -0.078 0.000 1.201 128 W CB 0.495 29.900 29.460 -0.093 0.000 1.184 128 W HN -0.077 nan 8.180 nan 0.000 0.544 129 Y N 0.564 121.021 120.300 0.261 0.000 2.605 129 Y HA 0.330 4.882 4.550 0.003 0.000 0.343 129 Y C -0.369 175.632 175.900 0.170 0.000 1.036 129 Y CA -1.661 56.540 58.100 0.168 0.000 1.065 129 Y CB 1.999 40.536 38.460 0.129 0.000 1.288 129 Y HN 0.327 nan 8.280 nan 0.000 0.481 130 E N 1.109 121.452 120.200 0.238 0.000 2.176 130 E HA 0.588 4.940 4.350 0.003 0.000 0.267 130 E C -1.900 174.757 176.600 0.095 0.000 0.893 130 E CA -0.657 55.829 56.400 0.144 0.000 0.761 130 E CB 1.456 31.199 29.700 0.071 0.000 1.133 130 E HN 0.461 nan 8.360 nan 0.000 0.409 131 V N 5.599 125.539 119.914 0.043 0.000 2.348 131 V HA 0.270 4.392 4.120 0.003 0.000 0.270 131 V C -0.247 175.822 176.094 -0.042 0.000 1.037 131 V CA -0.742 61.504 62.300 -0.091 0.000 0.872 131 V CB 0.892 32.507 31.823 -0.346 0.000 1.002 131 V HN 0.632 nan 8.190 nan 0.000 0.464 132 N N 4.919 123.608 118.700 -0.019 0.000 2.399 132 N HA 0.630 5.372 4.740 0.003 0.000 0.295 132 N C -1.064 174.497 175.510 0.084 0.000 1.048 132 N CA -0.294 52.761 53.050 0.009 0.000 0.886 132 N CB 2.541 41.026 38.487 -0.003 0.000 1.185 132 N HN 0.777 nan 8.380 nan 0.000 0.487 133 Y N -1.999 118.260 120.300 -0.069 0.000 2.604 133 Y HA 0.395 4.947 4.550 0.003 0.000 0.331 133 Y C -1.333 174.546 175.900 -0.035 0.000 1.158 133 Y CA -0.942 57.124 58.100 -0.056 0.000 1.056 133 Y CB 0.704 39.123 38.460 -0.069 0.000 1.330 133 Y HN 0.172 nan 8.280 nan 0.000 0.457 134 T N 2.965 117.483 114.554 -0.060 0.000 2.733 134 T HA 0.359 4.711 4.350 0.003 0.000 0.294 134 T C -0.287 174.378 174.700 -0.057 0.000 0.956 134 T CA -0.443 61.577 62.100 -0.134 0.000 0.987 134 T CB 0.838 69.686 68.868 -0.034 0.000 0.920 134 T HN 0.706 nan 8.240 nan 0.000 0.470 135 S N 2.715 118.294 115.700 -0.202 0.000 2.523 135 S HA 0.473 4.945 4.470 0.003 0.000 0.275 135 S C 0.964 175.580 174.600 0.025 0.000 1.281 135 S CA 0.040 58.240 58.200 0.001 0.000 1.050 135 S CB -0.166 62.998 63.200 -0.059 0.000 0.937 135 S HN 1.247 nan 8.310 nan 0.000 0.492 136 A N 3.027 125.886 122.820 0.064 0.000 2.739 136 A HA -0.189 4.133 4.320 0.003 0.000 0.296 136 A C 0.346 177.954 177.584 0.040 0.000 1.488 136 A CA 1.247 53.321 52.037 0.061 0.000 0.746 136 A CB -2.144 16.912 19.000 0.093 0.000 1.047 136 A HN 0.905 nan 8.150 nan 0.000 0.477 137 K N -0.330 120.090 120.400 0.033 0.000 2.447 137 K HA 0.371 4.693 4.320 0.003 0.000 0.281 137 K C 1.593 178.198 176.600 0.008 0.000 1.031 137 K CA 1.342 57.638 56.287 0.015 0.000 1.019 137 K CB -0.205 32.307 32.500 0.021 0.000 0.918 137 K HN 1.814 nan 8.250 nan 0.000 0.476 138 G N 2.230 111.027 108.800 -0.006 0.000 2.284 138 G HA2 -0.318 3.644 3.960 0.003 0.000 0.230 138 G HA3 -0.318 3.644 3.960 0.003 0.000 0.230 138 G C 0.075 174.957 174.900 -0.029 0.000 1.021 138 G CA 0.248 45.339 45.100 -0.014 0.000 0.619 138 G HN 0.879 nan 8.290 nan 0.000 0.510 139 S N 0.110 115.796 115.700 -0.025 0.000 2.645 139 S HA 0.534 5.006 4.470 0.003 0.000 0.266 139 S C 1.209 175.720 174.600 -0.148 0.000 1.258 139 S CA 0.788 58.951 58.200 -0.061 0.000 0.990 139 S CB 1.719 64.925 63.200 0.011 0.000 0.967 139 S HN 0.765 nan 8.310 nan 0.000 0.556 140 Q N 0.168 119.775 119.800 -0.322 0.000 2.234 140 Q HA -0.119 4.223 4.340 0.003 0.000 0.206 140 Q C 0.257 175.940 176.000 -0.527 0.000 0.980 140 Q CA 1.824 57.330 55.803 -0.494 0.000 0.869 140 Q CB -0.612 27.705 28.738 -0.701 0.000 0.912 140 Q HN 0.864 nan 8.270 nan 0.000 0.436 141 Y N 0.529 120.822 120.300 -0.012 0.000 2.625 141 Y HA 0.328 4.880 4.550 0.003 0.000 0.285 141 Y C -0.114 175.773 175.900 -0.022 0.000 1.168 141 Y CA -0.650 57.442 58.100 -0.014 0.000 1.250 141 Y CB -0.476 37.978 38.460 -0.010 0.000 1.130 141 Y HN 0.135 nan 8.280 nan 0.000 0.526 142 E N 2.450 122.671 120.200 0.035 0.000 2.465 142 E HA 0.040 4.392 4.350 0.003 0.000 0.260 142 E C -0.119 176.478 176.600 -0.005 0.000 0.980 142 E CA -0.055 56.351 56.400 0.009 0.000 0.927 142 E CB 0.523 30.212 29.700 -0.020 0.000 0.934 142 E HN 0.318 nan 8.360 nan 0.000 0.459 143 R N 3.157 123.638 120.500 -0.032 0.000 2.514 143 R HA 0.453 4.795 4.340 0.003 0.000 0.296 143 R C -1.529 174.689 176.300 -0.138 0.000 1.012 143 R CA -0.494 55.567 56.100 -0.065 0.000 0.897 143 R CB 1.543 31.812 30.300 -0.051 0.000 1.184 143 R HN 0.524 nan 8.270 nan 0.000 0.440 144 A N 4.073 126.819 122.820 -0.123 0.000 2.404 144 A HA 0.410 4.732 4.320 0.003 0.000 0.273 144 A C -0.439 177.025 177.584 -0.200 0.000 1.144 144 A CA -0.311 51.633 52.037 -0.156 0.000 0.806 144 A CB 0.611 19.553 19.000 -0.097 0.000 1.080 144 A HN 0.433 nan 8.150 nan 0.000 0.509 145 V N 2.533 122.246 119.914 -0.334 0.000 2.483 145 V HA 0.596 4.718 4.120 0.003 0.000 0.295 145 V C 0.220 176.209 176.094 -0.175 0.000 1.035 145 V CA -0.284 61.827 62.300 -0.315 0.000 0.896 145 V CB 1.825 33.275 31.823 -0.623 0.000 0.986 145 V HN 0.841 nan 8.190 nan 0.000 0.447 146 S N 4.922 120.581 115.700 -0.069 0.000 2.620 146 S HA 0.561 5.033 4.470 0.003 0.000 0.244 146 S C -0.742 173.877 174.600 0.032 0.000 1.192 146 S CA -0.306 57.885 58.200 -0.016 0.000 1.148 146 S CB 0.721 63.906 63.200 -0.026 0.000 1.106 146 S HN 0.512 nan 8.310 nan 0.000 0.474 147 I N 4.258 124.873 120.570 0.075 0.000 2.307 147 I HA 0.360 4.532 4.170 0.003 0.000 0.289 147 I C -2.474 173.743 176.117 0.167 0.000 1.021 147 I CA -2.194 59.187 61.300 0.135 0.000 1.224 147 I CB 0.811 38.937 38.000 0.209 0.000 1.376 147 I HN 0.238 nan 8.210 nan 0.000 0.470 148 P HA 0.207 nan 4.420 nan 0.000 0.276 148 P C -0.842 176.772 177.300 0.523 0.000 1.235 148 P CA -0.290 62.992 63.100 0.303 0.000 0.772 148 P CB 0.874 32.646 31.700 0.120 0.000 0.871 149 V N 1.563 121.789 119.914 0.520 0.000 2.735 149 V HA 0.646 4.768 4.120 0.003 0.000 0.310 149 V C -0.507 175.595 176.094 0.012 0.000 1.061 149 V CA -1.119 61.362 62.300 0.301 0.000 0.913 149 V CB 2.385 34.351 31.823 0.239 0.000 1.005 149 V HN 0.354 nan 8.190 nan 0.000 0.428 150 R N 2.567 122.740 120.500 -0.545 0.000 2.532 150 R HA 0.841 5.183 4.340 0.003 0.000 0.295 150 R C -1.511 174.600 176.300 -0.315 0.000 0.968 150 R CA -0.544 55.049 56.100 -0.845 0.000 0.916 150 R CB 2.097 31.436 30.300 -1.602 0.000 1.124 150 R HN 0.778 nan 8.270 nan 0.000 0.463 151 V N 4.501 124.336 119.914 -0.133 0.000 2.555 151 V HA 0.432 4.554 4.120 0.003 0.000 0.302 151 V C -0.559 175.540 176.094 0.009 0.000 1.038 151 V CA -0.715 61.572 62.300 -0.020 0.000 0.887 151 V CB 1.785 33.623 31.823 0.025 0.000 0.991 151 V HN 0.536 nan 8.190 nan 0.000 0.434 152 V N 4.500 124.420 119.914 0.009 0.000 2.715 152 V HA 0.598 4.720 4.120 0.003 0.000 0.310 152 V C -0.537 175.556 176.094 -0.002 0.000 1.054 152 V CA -0.609 61.690 62.300 -0.001 0.000 0.928 152 V CB 2.157 33.956 31.823 -0.041 0.000 1.007 152 V HN 0.931 nan 8.190 nan 0.000 0.437 153 N N 4.456 123.119 118.700 -0.061 0.000 2.424 153 N HA 0.431 5.173 4.740 0.003 0.000 0.271 153 N C -1.377 174.033 175.510 -0.168 0.000 0.985 153 N CA -0.160 52.754 53.050 -0.226 0.000 0.921 153 N CB 1.757 40.046 38.487 -0.331 0.000 1.149 153 N HN 0.457 nan 8.380 nan 0.000 0.492 154 V N 3.838 123.649 119.914 -0.173 0.000 2.326 154 V HA 0.215 4.337 4.120 0.003 0.000 0.281 154 V C -0.160 175.852 176.094 -0.137 0.000 1.015 154 V CA -0.771 61.454 62.300 -0.124 0.000 0.823 154 V CB 1.083 32.849 31.823 -0.096 0.000 1.009 154 V HN 0.701 nan 8.190 nan 0.000 0.436 155 D N 4.623 124.951 120.400 -0.118 0.000 2.701 155 D HA -0.225 4.417 4.640 0.003 0.000 0.235 155 D C 1.334 177.558 176.300 -0.126 0.000 1.155 155 D CA 1.541 55.480 54.000 -0.103 0.000 0.649 155 D CB -0.868 39.886 40.800 -0.078 0.000 1.050 155 D HN 1.338 nan 8.370 nan 0.000 0.425 156 G N -0.848 107.841 108.800 -0.184 0.000 2.241 156 G HA2 -0.313 3.649 3.960 0.003 0.000 0.244 156 G HA3 -0.313 3.649 3.960 0.003 0.000 0.244 156 G C 0.183 174.905 174.900 -0.295 0.000 0.998 156 G CA 0.117 45.085 45.100 -0.219 0.000 0.621 156 G HN 0.370 nan 8.290 nan 0.000 0.519 157 Q N 0.218 119.867 119.800 -0.252 0.000 2.274 157 Q HA 0.538 4.880 4.340 0.003 0.000 0.256 157 Q C -0.702 175.143 176.000 -0.260 0.000 0.927 157 Q CA -0.392 55.295 55.803 -0.193 0.000 0.939 157 Q CB 0.991 29.655 28.738 -0.123 0.000 1.201 157 Q HN 0.448 nan 8.270 nan 0.000 0.426 158 Y N 2.075 122.356 120.300 -0.032 0.000 2.304 158 Y HA 0.418 4.969 4.550 0.003 0.000 0.328 158 Y C 0.293 176.177 175.900 -0.028 0.000 1.123 158 Y CA -0.189 57.892 58.100 -0.030 0.000 1.218 158 Y CB 0.889 39.335 38.460 -0.025 0.000 1.207 158 Y HN 0.368 nan 8.280 nan 0.000 0.495 159 L N 4.137 125.418 121.223 0.095 0.000 2.434 159 L HA 0.521 4.863 4.340 0.003 0.000 0.260 159 L C -0.931 175.925 176.870 -0.022 0.000 0.983 159 L CA -0.925 53.923 54.840 0.014 0.000 0.820 159 L CB 2.479 44.510 42.059 -0.047 0.000 1.361 159 L HN 0.489 nan 8.230 nan 0.000 0.410 160 I N 2.031 122.550 120.570 -0.085 0.000 2.352 160 I HA 0.086 4.258 4.170 0.003 0.000 0.290 160 I C 0.230 176.270 176.117 -0.128 0.000 1.036 160 I CA -0.008 61.218 61.300 -0.123 0.000 1.336 160 I CB 0.978 38.867 38.000 -0.184 0.000 1.407 160 I HN 0.709 nan 8.210 nan 0.000 0.497 161 D N 3.134 123.457 120.400 -0.128 0.000 2.407 161 D HA 0.122 4.764 4.640 0.003 0.000 0.208 161 D C -0.051 176.189 176.300 -0.100 0.000 1.083 161 D CA 0.133 54.068 54.000 -0.108 0.000 0.844 161 D CB 0.482 41.226 40.800 -0.093 0.000 0.967 161 D HN 0.403 nan 8.370 nan 0.000 0.506 162 D N -0.235 120.084 120.400 -0.135 0.000 2.663 162 D HA 0.421 5.063 4.640 0.003 0.000 0.233 162 D C -1.236 175.079 176.300 0.025 0.000 1.240 162 D CA -0.714 53.259 54.000 -0.045 0.000 0.774 162 D CB 2.000 42.791 40.800 -0.016 0.000 1.443 162 D HN 0.134 nan 8.370 nan 0.000 0.441 163 I N -1.977 118.702 120.570 0.182 0.000 2.865 163 I HA 0.645 4.817 4.170 0.003 0.000 0.302 163 I C -0.567 175.732 176.117 0.303 0.000 1.140 163 I CA -0.703 60.770 61.300 0.289 0.000 1.021 163 I CB 2.343 40.467 38.000 0.206 0.000 1.233 163 I HN 0.359 nan 8.210 nan 0.000 0.427 164 T N 3.018 117.745 114.554 0.288 0.000 3.429 164 T HA -0.080 4.272 4.350 0.003 0.000 0.417 164 T C -2.260 172.506 174.700 0.109 0.000 0.767 164 T CA -0.241 61.947 62.100 0.146 0.000 2.141 164 T CB -1.993 66.947 68.868 0.121 0.000 1.699 164 T HN 0.693 nan 8.240 nan 0.000 0.685 165 P HA 0.052 nan 4.420 nan 0.000 0.262 165 P C 0.550 177.867 177.300 0.029 0.000 1.151 165 P CA 0.565 63.675 63.100 0.016 0.000 0.757 165 P CB 0.466 32.009 31.700 -0.261 0.000 0.754 166 E N 0.000 120.243 120.200 0.072 0.000 2.725 166 E HA 0.000 4.352 4.350 0.003 0.000 0.291 166 E CA 0.000 56.430 56.400 0.050 0.000 0.976 166 E CB 0.000 29.737 29.700 0.061 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440