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 2v4z_1_B DATA FIRST_RESID 72 DATA SEQUENCE PSPEEAQLWS EAFDELLASK YGLAAFRAFL KSEFSEENIE FWLACEDFKX DATA SEQUENCE XXSPQKLSSK ARKIYTDFIE KEAPKEINID FQTKTLIAQN XXXATSGCFT DATA SEQUENCE TAQKRVYSLM ENDSYPRFLK SEFYQDLC 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.324 177.300 0.040 0.000 1.155 72 P CA 0.000 63.173 63.100 0.121 0.000 0.800 72 P CB 0.000 31.756 31.700 0.093 0.000 0.726 73 S N -1.133 114.549 115.700 -0.029 0.000 5.433 73 S HA 0.193 4.666 4.470 0.004 0.000 0.146 73 S C -1.862 172.699 174.600 -0.065 0.000 1.105 73 S CA 0.537 58.710 58.200 -0.045 0.000 1.385 73 S CB -0.898 62.266 63.200 -0.061 0.000 1.966 73 S HN 0.725 nan 8.310 nan 0.000 0.575 74 P HA 0.426 nan 4.420 nan 0.000 0.257 74 P C 0.973 178.152 177.300 -0.202 0.000 1.281 74 P CA 1.050 64.042 63.100 -0.179 0.000 0.826 74 P CB -0.115 31.470 31.700 -0.192 0.000 1.237 75 E N 1.569 121.688 120.200 -0.135 0.000 2.055 75 E HA -0.346 4.007 4.350 0.004 0.000 0.209 75 E C 2.177 178.677 176.600 -0.166 0.000 1.036 75 E CA 2.682 59.011 56.400 -0.118 0.000 0.849 75 E CB -1.608 28.052 29.700 -0.067 0.000 0.767 75 E HN 0.513 nan 8.360 nan 0.000 0.461 76 E N 0.285 120.395 120.200 -0.150 0.000 2.049 76 E HA 0.026 4.378 4.350 0.004 0.000 0.198 76 E C 2.626 178.845 176.600 -0.636 0.000 1.007 76 E CA 2.947 59.243 56.400 -0.173 0.000 0.809 76 E CB -1.200 28.504 29.700 0.007 0.000 0.749 76 E HN 1.150 nan 8.360 nan 0.000 0.450 77 A N 0.263 122.602 122.820 -0.803 0.000 1.851 77 A HA -0.063 4.260 4.320 0.004 0.000 0.216 77 A C 2.803 179.797 177.584 -0.984 0.000 1.195 77 A CA 3.679 54.808 52.037 -1.514 0.000 0.622 77 A CB -1.325 17.235 19.000 -0.734 0.000 0.831 77 A HN 0.921 nan 8.150 nan 0.000 0.444 78 Q N -1.284 118.230 119.800 -0.477 0.000 2.133 78 Q HA -0.085 4.257 4.340 0.004 0.000 0.208 78 Q C 2.585 178.514 176.000 -0.118 0.000 0.991 78 Q CA 3.481 59.154 55.803 -0.218 0.000 0.867 78 Q CB -2.045 26.589 28.738 -0.173 0.000 0.911 78 Q HN 1.585 nan 8.270 nan 0.000 0.417 79 L N -1.492 119.603 121.223 -0.214 0.000 2.187 79 L HA -0.111 4.232 4.340 0.004 0.000 0.213 79 L C 2.503 179.450 176.870 0.128 0.000 1.100 79 L CA 2.253 57.064 54.840 -0.048 0.000 0.765 79 L CB -1.888 40.151 42.059 -0.034 0.000 0.904 79 L HN 0.862 nan 8.230 nan 0.000 0.437 80 W N 0.316 121.707 121.300 0.152 0.000 2.425 80 W HA -0.081 4.581 4.660 0.003 0.000 0.277 80 W C 2.794 179.414 176.519 0.169 0.000 1.231 80 W CA 1.576 58.997 57.345 0.125 0.000 1.248 80 W CB -1.444 28.075 29.460 0.098 0.000 1.117 80 W HN 0.650 nan 8.180 nan 0.000 0.568 81 S N 0.109 116.008 115.700 0.332 0.000 2.481 81 S HA -0.073 4.399 4.470 0.004 0.000 0.231 81 S C 1.842 176.559 174.600 0.194 0.000 0.996 81 S CA 1.399 59.726 58.200 0.213 0.000 0.942 81 S CB -0.548 62.763 63.200 0.185 0.000 0.768 81 S HN 0.316 nan 8.310 nan 0.000 0.520 82 E N 1.589 121.903 120.200 0.190 0.000 2.046 82 E HA 0.538 4.891 4.350 0.004 0.000 0.190 82 E C 0.951 177.657 176.600 0.176 0.000 0.982 82 E CA 1.109 57.597 56.400 0.146 0.000 0.800 82 E CB -0.643 29.124 29.700 0.110 0.000 0.756 82 E HN 1.151 nan 8.360 nan 0.000 0.449 83 A N -2.167 120.780 122.820 0.212 0.000 2.594 83 A HA 0.600 4.922 4.320 0.004 0.000 0.295 83 A C 0.071 177.729 177.584 0.123 0.000 1.071 83 A CA -0.192 51.951 52.037 0.177 0.000 0.685 83 A CB 0.618 19.685 19.000 0.112 0.000 1.285 83 A HN 0.365 nan 8.150 nan 0.000 0.405 84 F N 0.902 120.680 119.950 -0.287 0.000 2.325 84 F HA -0.028 4.501 4.527 0.004 0.000 0.299 84 F C 1.300 176.818 175.800 -0.470 0.000 1.090 84 F CA 1.972 59.513 58.000 -0.765 0.000 1.392 84 F CB 0.105 38.481 39.000 -1.041 0.000 1.053 84 F HN 0.640 nan 8.300 nan 0.000 0.521 85 D N 0.105 120.360 120.400 -0.242 0.000 2.219 85 D HA -0.135 4.507 4.640 0.004 0.000 0.205 85 D C 2.111 178.275 176.300 -0.226 0.000 0.970 85 D CA 0.857 54.708 54.000 -0.248 0.000 0.851 85 D CB -0.209 40.556 40.800 -0.059 0.000 0.943 85 D HN 0.356 nan 8.370 nan 0.000 0.488 86 E N 0.561 120.693 120.200 -0.113 0.000 2.031 86 E HA -0.140 4.213 4.350 0.004 0.000 0.193 86 E C 2.221 178.736 176.600 -0.141 0.000 0.994 86 E CA 0.281 56.688 56.400 0.011 0.000 0.800 86 E CB -0.465 29.369 29.700 0.222 0.000 0.752 86 E HN 0.220 nan 8.360 nan 0.000 0.447 87 L N 1.286 122.298 121.223 -0.351 0.000 1.989 87 L HA -0.176 4.167 4.340 0.004 0.000 0.211 87 L C 2.333 178.778 176.870 -0.709 0.000 1.071 87 L CA 1.639 56.019 54.840 -0.767 0.000 0.749 87 L CB -0.723 40.899 42.059 -0.729 0.000 0.890 87 L HN 0.074 nan 8.230 nan 0.000 0.431 88 L N -0.839 119.931 121.223 -0.754 0.000 2.201 88 L HA -0.119 4.224 4.340 0.004 0.000 0.212 88 L C 2.593 179.272 176.870 -0.319 0.000 1.105 88 L CA 0.902 55.365 54.840 -0.629 0.000 0.775 88 L CB -1.030 40.473 42.059 -0.927 0.000 0.913 88 L HN 0.398 nan 8.230 nan 0.000 0.440 89 A N 0.115 122.786 122.820 -0.249 0.000 1.930 89 A HA -0.084 4.238 4.320 0.004 0.000 0.217 89 A C 1.578 179.121 177.584 -0.068 0.000 1.175 89 A CA 1.081 53.057 52.037 -0.100 0.000 0.627 89 A CB -0.411 18.556 19.000 -0.055 0.000 0.815 89 A HN 0.474 nan 8.150 nan 0.000 0.443 90 S N -1.622 114.019 115.700 -0.099 0.000 2.601 90 S HA 0.552 5.024 4.470 0.004 0.000 0.271 90 S C 1.038 175.598 174.600 -0.067 0.000 1.305 90 S CA 0.246 58.430 58.200 -0.026 0.000 1.022 90 S CB 1.567 64.821 63.200 0.089 0.000 0.940 90 S HN 0.656 nan 8.310 nan 0.000 0.525 91 K N 1.394 121.793 120.400 -0.001 0.000 1.973 91 K HA -0.051 4.271 4.320 0.004 0.000 0.210 91 K C 2.371 178.965 176.600 -0.010 0.000 1.045 91 K CA 1.852 58.138 56.287 -0.002 0.000 0.937 91 K CB -1.878 30.639 32.500 0.028 0.000 0.721 91 K HN 0.853 nan 8.250 nan 0.000 0.438 92 Y N 0.970 121.297 120.300 0.045 0.000 2.224 92 Y HA -0.036 4.516 4.550 0.004 0.000 0.289 92 Y C 2.655 178.547 175.900 -0.014 0.000 1.146 92 Y CA 1.043 59.189 58.100 0.077 0.000 1.182 92 Y CB -0.859 37.711 38.460 0.182 0.000 0.983 92 Y HN 0.527 nan 8.280 nan 0.000 0.524 93 G N -0.189 108.481 108.800 -0.216 0.000 2.404 93 G HA2 -0.228 3.735 3.960 0.004 0.000 0.215 93 G HA3 -0.228 3.735 3.960 0.004 0.000 0.215 93 G C 1.584 176.161 174.900 -0.539 0.000 1.174 93 G CA 0.853 45.455 45.100 -0.830 0.000 0.780 93 G HN 0.523 nan 8.290 nan 0.000 0.537 94 L N 1.455 122.454 121.223 -0.374 0.000 2.079 94 L HA 0.055 4.398 4.340 0.004 0.000 0.210 94 L C 2.992 179.799 176.870 -0.105 0.000 1.081 94 L CA 2.114 56.815 54.840 -0.232 0.000 0.752 94 L CB -0.574 41.388 42.059 -0.161 0.000 0.896 94 L HN 0.243 nan 8.230 nan 0.000 0.433 95 A N -0.841 121.936 122.820 -0.072 0.000 1.930 95 A HA -0.006 4.316 4.320 0.004 0.000 0.217 95 A C 2.437 180.035 177.584 0.023 0.000 1.175 95 A CA 1.457 53.489 52.037 -0.010 0.000 0.627 95 A CB -1.005 18.006 19.000 0.018 0.000 0.815 95 A HN 0.537 nan 8.150 nan 0.000 0.443 96 A N -1.344 121.500 122.820 0.041 0.000 1.933 96 A HA -0.034 4.289 4.320 0.004 0.000 0.218 96 A C 2.072 179.757 177.584 0.169 0.000 1.175 96 A CA 1.465 53.617 52.037 0.192 0.000 0.628 96 A CB -0.633 18.579 19.000 0.353 0.000 0.814 96 A HN 0.651 nan 8.150 nan 0.000 0.444 97 F N -0.060 119.684 119.950 -0.343 0.000 2.187 97 F HA -0.045 4.485 4.527 0.004 0.000 0.295 97 F C 2.435 178.133 175.800 -0.171 0.000 1.091 97 F CA 1.478 59.121 58.000 -0.595 0.000 1.308 97 F CB -0.081 38.448 39.000 -0.784 0.000 1.030 97 F HN 0.148 nan 8.300 nan 0.000 0.487 98 R N 0.714 121.120 120.500 -0.157 0.000 2.105 98 R HA -0.188 4.155 4.340 0.004 0.000 0.239 98 R C 2.264 178.483 176.300 -0.135 0.000 1.135 98 R CA 1.320 57.318 56.100 -0.171 0.000 0.967 98 R CB -0.633 29.631 30.300 -0.059 0.000 0.861 98 R HN 0.403 nan 8.270 nan 0.000 0.442 99 A N 0.434 123.230 122.820 -0.040 0.000 1.908 99 A HA -0.211 4.112 4.320 0.004 0.000 0.218 99 A C 2.001 179.586 177.584 0.003 0.000 1.181 99 A CA 1.385 53.424 52.037 0.003 0.000 0.627 99 A CB -0.790 18.261 19.000 0.085 0.000 0.818 99 A HN 0.525 nan 8.150 nan 0.000 0.445 100 F N 0.497 120.394 119.950 -0.087 0.000 2.113 100 F HA -0.109 4.420 4.527 0.003 0.000 0.297 100 F C 1.989 177.664 175.800 -0.209 0.000 1.103 100 F CA 1.643 59.609 58.000 -0.057 0.000 1.248 100 F CB -0.133 38.960 39.000 0.155 0.000 0.999 100 F HN 0.126 nan 8.300 nan 0.000 0.475 101 L N 0.296 121.326 121.223 -0.321 0.000 2.079 101 L HA -0.261 4.082 4.340 0.004 0.000 0.210 101 L C 2.482 179.148 176.870 -0.340 0.000 1.081 101 L CA 1.772 56.382 54.840 -0.385 0.000 0.752 101 L CB -0.828 40.968 42.059 -0.439 0.000 0.896 101 L HN 0.155 nan 8.230 nan 0.000 0.433 102 K N 0.378 120.597 120.400 -0.301 0.000 2.103 102 K HA -0.197 4.125 4.320 0.004 0.000 0.207 102 K C 2.286 178.559 176.600 -0.545 0.000 1.048 102 K CA 1.714 57.803 56.287 -0.330 0.000 0.930 102 K CB -0.015 32.350 32.500 -0.224 0.000 0.716 102 K HN 0.345 nan 8.250 nan 0.000 0.444 103 S N -0.172 115.231 115.700 -0.494 0.000 2.481 103 S HA -0.051 4.422 4.470 0.004 0.000 0.231 103 S C 1.142 175.392 174.600 -0.582 0.000 0.996 103 S CA 0.719 58.592 58.200 -0.545 0.000 0.942 103 S CB 0.034 62.999 63.200 -0.391 0.000 0.768 103 S HN 0.347 nan 8.310 nan 0.000 0.520 104 E N 0.108 119.992 120.200 -0.527 0.000 2.501 104 E HA 0.269 4.621 4.350 0.004 0.000 0.200 104 E C -0.777 175.845 176.600 0.036 0.000 1.016 104 E CA -0.442 55.821 56.400 -0.229 0.000 0.921 104 E CB -0.072 29.448 29.700 -0.301 0.000 1.034 104 E HN 0.539 nan 8.360 nan 0.000 0.468 105 F N 0.930 120.794 119.950 -0.143 0.000 3.090 105 F HA -0.250 4.279 4.527 0.004 0.000 0.282 105 F C 1.011 176.765 175.800 -0.076 0.000 0.923 105 F CA 0.957 58.902 58.000 -0.092 0.000 0.977 105 F CB -2.392 36.565 39.000 -0.072 0.000 0.954 105 F HN 0.066 nan 8.300 nan 0.000 0.695 106 S N -1.498 114.203 115.700 0.002 0.000 2.754 106 S HA 0.197 4.669 4.470 0.004 0.000 0.247 106 S C 1.160 175.747 174.600 -0.021 0.000 1.031 106 S CA 0.008 58.211 58.200 0.005 0.000 1.014 106 S CB -0.064 63.132 63.200 -0.006 0.000 0.918 106 S HN 0.615 nan 8.310 nan 0.000 0.519 107 E N 2.032 122.209 120.200 -0.038 0.000 2.268 107 E HA -0.203 4.150 4.350 0.004 0.000 0.195 107 E C 1.716 178.352 176.600 0.060 0.000 0.995 107 E CA 1.074 57.451 56.400 -0.038 0.000 0.836 107 E CB -0.405 29.258 29.700 -0.061 0.000 0.763 107 E HN 0.742 nan 8.360 nan 0.000 0.491 108 E N 1.981 122.247 120.200 0.110 0.000 2.209 108 E HA -0.242 4.111 4.350 0.004 0.000 0.196 108 E C 1.220 177.966 176.600 0.243 0.000 0.993 108 E CA 1.019 57.561 56.400 0.238 0.000 0.819 108 E CB -0.393 29.442 29.700 0.225 0.000 0.745 108 E HN 0.294 nan 8.360 nan 0.000 0.477 109 N N 1.132 119.924 118.700 0.155 0.000 2.039 109 N HA -0.136 4.607 4.740 0.004 0.000 0.193 109 N C 2.024 177.662 175.510 0.214 0.000 1.044 109 N CA 1.317 54.473 53.050 0.176 0.000 0.847 109 N CB -0.521 38.047 38.487 0.136 0.000 1.030 109 N HN 0.209 nan 8.380 nan 0.000 0.422 110 I N 2.144 122.809 120.570 0.159 0.000 2.286 110 I HA -0.201 3.971 4.170 0.004 0.000 0.248 110 I C 1.888 178.113 176.117 0.181 0.000 1.115 110 I CA 1.298 62.701 61.300 0.172 0.000 1.392 110 I CB -0.310 37.750 38.000 0.100 0.000 1.065 110 I HN 0.158 nan 8.210 nan 0.000 0.418 111 E N -0.572 119.723 120.200 0.158 0.000 2.051 111 E HA -0.272 4.081 4.350 0.004 0.000 0.192 111 E C 2.140 178.735 176.600 -0.008 0.000 0.991 111 E CA 1.618 58.114 56.400 0.160 0.000 0.799 111 E CB -0.412 29.472 29.700 0.306 0.000 0.748 111 E HN 0.523 nan 8.360 nan 0.000 0.449 112 F N 0.155 119.875 119.950 -0.383 0.000 2.134 112 F HA -0.202 4.328 4.527 0.004 0.000 0.299 112 F C 2.010 177.572 175.800 -0.396 0.000 1.097 112 F CA 1.533 58.993 58.000 -0.900 0.000 1.264 112 F CB -0.425 38.050 39.000 -0.875 0.000 1.001 112 F HN 0.091 nan 8.300 nan 0.000 0.479 113 W N 0.942 122.035 121.300 -0.344 0.000 2.355 113 W HA -0.185 4.478 4.660 0.005 0.000 0.309 113 W C 2.149 178.495 176.519 -0.288 0.000 1.206 113 W CA 2.251 59.411 57.345 -0.309 0.000 1.284 113 W CB -0.516 28.913 29.460 -0.052 0.000 1.145 113 W HN 0.025 nan 8.180 nan 0.000 0.502 114 L N 0.345 121.633 121.223 0.108 0.000 2.079 114 L HA -0.260 4.083 4.340 0.004 0.000 0.210 114 L C 2.653 179.404 176.870 -0.198 0.000 1.081 114 L CA 1.492 56.330 54.840 -0.003 0.000 0.752 114 L CB -1.263 40.852 42.059 0.093 0.000 0.896 114 L HN 0.121 nan 8.230 nan 0.000 0.433 115 A N -1.092 121.562 122.820 -0.278 0.000 1.898 115 A HA -0.217 4.105 4.320 0.004 0.000 0.216 115 A C 2.372 179.700 177.584 -0.427 0.000 1.181 115 A CA 1.702 53.553 52.037 -0.311 0.000 0.620 115 A CB -1.147 17.639 19.000 -0.358 0.000 0.819 115 A HN 0.530 nan 8.150 nan 0.000 0.442 116 C N -0.362 118.509 119.300 -0.715 0.000 2.422 116 C HA -0.061 4.402 4.460 0.004 0.000 0.279 116 C C 2.656 177.401 174.990 -0.409 0.000 1.305 116 C CA 1.140 59.764 59.018 -0.657 0.000 1.757 116 C CB -1.007 26.202 27.740 -0.886 0.000 1.962 116 C HN 0.569 nan 8.230 nan 0.000 0.499 117 E N 0.553 120.429 120.200 -0.539 0.000 2.112 117 E HA -0.131 4.222 4.350 0.004 0.000 0.190 117 E C 1.659 178.128 176.600 -0.218 0.000 0.979 117 E CA 1.118 57.253 56.400 -0.443 0.000 0.814 117 E CB -0.562 28.781 29.700 -0.594 0.000 0.762 117 E HN 0.594 nan 8.360 nan 0.000 0.460 118 D N -0.228 120.077 120.400 -0.158 0.000 2.178 118 D HA -0.134 4.508 4.640 0.004 0.000 0.202 118 D C 1.662 177.958 176.300 -0.007 0.000 0.974 118 D CA 0.467 54.426 54.000 -0.069 0.000 0.841 118 D CB -0.097 40.680 40.800 -0.039 0.000 0.953 118 D HN 0.035 nan 8.370 nan 0.000 0.478 119 F N 0.768 120.633 119.950 -0.141 0.000 2.074 119 F HA 0.083 4.612 4.527 0.004 0.000 0.293 119 F C 1.639 177.398 175.800 -0.068 0.000 1.116 119 F CA 1.549 59.509 58.000 -0.067 0.000 1.212 119 F CB -0.609 38.376 39.000 -0.026 0.000 0.998 119 F HN -0.098 nan 8.300 nan 0.000 0.471 125 P HA 0.111 nan 4.420 nan 0.000 0.224 125 P C 1.654 178.942 177.300 -0.019 0.000 1.157 125 P CA 1.729 64.801 63.100 -0.047 0.000 0.799 125 P CB -0.228 31.449 31.700 -0.039 0.000 0.809 126 Q N 0.777 120.569 119.800 -0.013 0.000 2.230 126 Q HA -0.068 4.274 4.340 0.004 0.000 0.202 126 Q C 2.341 178.351 176.000 0.016 0.000 0.963 126 Q CA 2.388 58.193 55.803 0.003 0.000 0.866 126 Q CB -1.573 27.165 28.738 0.001 0.000 0.931 126 Q HN 0.465 nan 8.270 nan 0.000 0.452 127 K N -0.307 120.096 120.400 0.005 0.000 2.186 127 K HA 0.494 4.816 4.320 0.004 0.000 0.202 127 K C 2.522 179.147 176.600 0.041 0.000 1.052 127 K CA 1.404 57.703 56.287 0.020 0.000 0.965 127 K CB -1.391 31.107 32.500 -0.004 0.000 0.746 127 K HN 1.037 nan 8.250 nan 0.000 0.457 128 L N 0.739 121.953 121.223 -0.015 0.000 2.056 128 L HA 0.160 4.502 4.340 0.004 0.000 0.207 128 L C 3.040 180.016 176.870 0.177 0.000 1.078 128 L CA 3.015 57.842 54.840 -0.023 0.000 0.749 128 L CB -1.913 40.047 42.059 -0.164 0.000 0.901 128 L HN 0.678 nan 8.230 nan 0.000 0.433 129 S N -0.160 115.600 115.700 0.099 0.000 2.348 129 S HA -0.077 4.396 4.470 0.004 0.000 0.221 129 S C 2.604 177.282 174.600 0.130 0.000 1.033 129 S CA 2.961 61.223 58.200 0.104 0.000 1.010 129 S CB -0.961 62.268 63.200 0.049 0.000 0.891 129 S HN 1.153 nan 8.310 nan 0.000 0.442 130 S N 1.324 117.091 115.700 0.111 0.000 2.365 130 S HA -0.052 4.421 4.470 0.004 0.000 0.221 130 S C 2.345 177.043 174.600 0.163 0.000 1.037 130 S CA 3.381 61.647 58.200 0.110 0.000 1.060 130 S CB -1.214 62.035 63.200 0.082 0.000 0.974 130 S HN 0.949 nan 8.310 nan 0.000 0.427 131 K N 0.723 121.257 120.400 0.224 0.000 2.113 131 K HA 0.279 4.602 4.320 0.004 0.000 0.208 131 K C 2.541 179.322 176.600 0.300 0.000 1.047 131 K CA 1.992 58.449 56.287 0.284 0.000 0.928 131 K CB -1.570 31.177 32.500 0.410 0.000 0.716 131 K HN 0.964 nan 8.250 nan 0.000 0.446 132 A N 0.881 123.926 122.820 0.375 0.000 1.883 132 A HA -0.024 4.299 4.320 0.004 0.000 0.217 132 A C 2.718 180.468 177.584 0.275 0.000 1.186 132 A CA 3.010 55.230 52.037 0.304 0.000 0.624 132 A CB -0.920 18.229 19.000 0.247 0.000 0.822 132 A HN 0.761 nan 8.150 nan 0.000 0.444 133 R N -1.082 119.534 120.500 0.194 0.000 2.073 133 R HA -0.078 4.265 4.340 0.004 0.000 0.234 133 R C 2.575 178.997 176.300 0.203 0.000 1.134 133 R CA 2.927 59.125 56.100 0.164 0.000 0.952 133 R CB -1.788 28.567 30.300 0.092 0.000 0.850 133 R HN 0.808 nan 8.270 nan 0.000 0.433 134 K N 0.156 120.656 120.400 0.166 0.000 2.044 134 K HA 0.075 4.397 4.320 0.004 0.000 0.210 134 K C 2.687 179.386 176.600 0.165 0.000 1.049 134 K CA 2.774 59.144 56.287 0.138 0.000 0.927 134 K CB -1.753 30.817 32.500 0.117 0.000 0.713 134 K HN 1.003 nan 8.250 nan 0.000 0.443 135 I N -0.278 120.422 120.570 0.216 0.000 2.179 135 I HA -0.091 4.082 4.170 0.004 0.000 0.242 135 I C 2.571 178.897 176.117 0.348 0.000 1.088 135 I CA 2.355 63.828 61.300 0.289 0.000 1.357 135 I CB -1.330 36.688 38.000 0.030 0.000 1.051 135 I HN 0.636 nan 8.210 nan 0.000 0.409 136 Y N 1.748 122.182 120.300 0.223 0.000 2.097 136 Y HA -0.328 4.225 4.550 0.005 0.000 0.282 136 Y C 2.875 178.832 175.900 0.095 0.000 1.152 136 Y CA 2.920 61.132 58.100 0.187 0.000 1.136 136 Y CB -0.631 37.921 38.460 0.153 0.000 0.975 136 Y HN 0.363 nan 8.280 nan 0.000 0.498 137 T N -0.076 114.609 114.554 0.219 0.000 2.788 137 T HA -0.166 4.186 4.350 0.004 0.000 0.268 137 T C 1.186 175.826 174.700 -0.100 0.000 1.044 137 T CA 1.686 63.827 62.100 0.069 0.000 1.139 137 T CB -0.343 68.583 68.868 0.097 0.000 0.867 137 T HN 0.363 nan 8.240 nan 0.000 0.454 138 D N 0.000 120.306 120.400 -0.157 0.000 2.162 138 D HA 0.084 4.727 4.640 0.004 0.000 0.203 138 D C 1.260 177.176 176.300 -0.640 0.000 0.967 138 D CA 0.846 54.571 54.000 -0.458 0.000 0.840 138 D CB -0.072 40.319 40.800 -0.682 0.000 0.972 138 D HN 0.409 nan 8.370 nan 0.000 0.482 139 F N -1.099 118.780 119.950 -0.118 0.000 2.711 139 F HA 0.379 4.909 4.527 0.004 0.000 0.296 139 F C 1.811 177.429 175.800 -0.303 0.000 1.096 139 F CA -0.019 57.858 58.000 -0.204 0.000 1.280 139 F CB 0.612 39.477 39.000 -0.224 0.000 1.060 139 F HN -0.127 nan 8.300 nan 0.000 0.608 140 I N -0.779 119.662 120.570 -0.215 0.000 4.124 140 I HA 0.143 4.316 4.170 0.004 0.000 0.311 140 I C 1.316 177.140 176.117 -0.488 0.000 1.259 140 I CA 0.395 61.483 61.300 -0.353 0.000 1.315 140 I CB -0.498 37.298 38.000 -0.339 0.000 1.223 140 I HN 0.008 nan 8.210 nan 0.000 0.441 141 E N 2.593 122.403 120.200 -0.650 0.000 2.436 141 E HA 0.312 4.664 4.350 0.004 0.000 0.262 141 E C 0.366 176.861 176.600 -0.174 0.000 1.063 141 E CA 0.202 56.358 56.400 -0.407 0.000 0.944 141 E CB -0.139 29.425 29.700 -0.226 0.000 0.950 141 E HN 0.339 nan 8.360 nan 0.000 0.444 142 K N 0.607 120.962 120.400 -0.076 0.000 2.412 142 K HA 0.524 4.847 4.320 0.004 0.000 0.284 142 K C 1.125 177.701 176.600 -0.040 0.000 1.046 142 K CA 1.306 57.570 56.287 -0.038 0.000 0.999 142 K CB -1.221 31.281 32.500 0.002 0.000 0.941 142 K HN 2.213 nan 8.250 nan 0.000 0.474 143 E N -1.095 119.079 120.200 -0.044 0.000 2.868 143 E HA 0.007 4.360 4.350 0.004 0.000 0.278 143 E C 0.491 177.056 176.600 -0.059 0.000 1.009 143 E CA 1.561 57.935 56.400 -0.043 0.000 0.856 143 E CB -2.637 27.046 29.700 -0.028 0.000 1.428 143 E HN 2.453 nan 8.360 nan 0.000 0.423 144 A N 0.208 122.977 122.820 -0.085 0.000 2.425 144 A HA 0.599 4.922 4.320 0.004 0.000 0.242 144 A C 0.177 177.693 177.584 -0.113 0.000 1.077 144 A CA -0.248 51.722 52.037 -0.112 0.000 0.781 144 A CB 0.315 19.218 19.000 -0.163 0.000 1.020 144 A HN 0.274 nan 8.150 nan 0.000 0.494 145 P HA -0.098 nan 4.420 nan 0.000 0.215 145 P C 0.513 177.735 177.300 -0.130 0.000 1.153 145 P CA 1.338 64.367 63.100 -0.118 0.000 0.853 145 P CB 0.061 31.682 31.700 -0.132 0.000 0.788 146 K N 0.003 120.273 120.400 -0.217 0.000 2.981 146 K HA 0.186 4.509 4.320 0.004 0.000 0.213 146 K C 0.172 176.727 176.600 -0.074 0.000 1.154 146 K CA -0.432 55.749 56.287 -0.176 0.000 1.111 146 K CB -0.484 31.791 32.500 -0.375 0.000 0.975 146 K HN 0.336 nan 8.250 nan 0.000 0.462 147 E N 2.195 122.349 120.200 -0.076 0.000 2.383 147 E HA 0.026 4.379 4.350 0.004 0.000 0.257 147 E C 0.302 176.886 176.600 -0.027 0.000 1.079 147 E CA -0.233 56.130 56.400 -0.062 0.000 0.934 147 E CB 0.110 29.766 29.700 -0.074 0.000 0.978 147 E HN 0.582 nan 8.360 nan 0.000 0.462 148 I N 1.842 122.381 120.570 -0.051 0.000 2.945 148 I HA 0.177 4.349 4.170 0.004 0.000 0.292 148 I C 0.424 176.493 176.117 -0.080 0.000 1.093 148 I CA -0.615 60.632 61.300 -0.088 0.000 1.336 148 I CB 0.726 38.551 38.000 -0.291 0.000 1.435 148 I HN 0.298 nan 8.210 nan 0.000 0.593 149 N N 5.325 123.998 118.700 -0.044 0.000 3.229 149 N HA 0.344 5.087 4.740 0.004 0.000 0.275 149 N C -0.753 174.753 175.510 -0.006 0.000 1.225 149 N CA -0.463 52.578 53.050 -0.016 0.000 1.119 149 N CB -0.272 38.218 38.487 0.005 0.000 1.392 149 N HN 0.702 nan 8.380 nan 0.000 0.520 150 I N -1.685 118.874 120.570 -0.019 0.000 2.947 150 I HA 0.619 4.792 4.170 0.004 0.000 0.314 150 I C 0.058 176.196 176.117 0.035 0.000 1.028 150 I CA -1.072 60.234 61.300 0.009 0.000 1.077 150 I CB 1.304 39.299 38.000 -0.007 0.000 1.274 150 I HN 0.002 nan 8.210 nan 0.000 0.485 151 D N 1.780 122.215 120.400 0.058 0.000 2.423 151 D HA 0.069 4.712 4.640 0.004 0.000 0.255 151 D C 0.549 176.929 176.300 0.133 0.000 1.174 151 D CA -0.444 53.616 54.000 0.100 0.000 1.008 151 D CB 0.795 41.659 40.800 0.106 0.000 1.101 151 D HN 0.738 nan 8.370 nan 0.000 0.516 152 F N -0.052 119.907 119.950 0.014 0.000 2.206 152 F HA -0.035 4.495 4.527 0.004 0.000 0.298 152 F C 2.664 178.479 175.800 0.026 0.000 1.090 152 F CA 2.223 60.233 58.000 0.018 0.000 1.323 152 F CB -0.627 38.382 39.000 0.014 0.000 1.028 152 F HN 0.373 nan 8.300 nan 0.000 0.492 153 Q N 0.494 120.286 119.800 -0.012 0.000 2.135 153 Q HA -0.149 4.194 4.340 0.004 0.000 0.204 153 Q C 1.992 177.905 176.000 -0.146 0.000 0.981 153 Q CA 2.426 58.141 55.803 -0.146 0.000 0.856 153 Q CB -1.856 26.914 28.738 0.053 0.000 0.902 153 Q HN 0.578 nan 8.270 nan 0.000 0.425 154 T N 0.021 114.541 114.554 -0.056 0.000 2.896 154 T HA -0.030 4.323 4.350 0.004 0.000 0.263 154 T C 1.952 176.628 174.700 -0.039 0.000 1.050 154 T CA 1.072 63.160 62.100 -0.022 0.000 1.140 154 T CB -0.090 68.796 68.868 0.030 0.000 0.877 154 T HN 0.648 nan 8.240 nan 0.000 0.457 155 K N 0.743 121.104 120.400 -0.065 0.000 2.057 155 K HA -0.129 4.194 4.320 0.004 0.000 0.207 155 K C 2.135 178.694 176.600 -0.068 0.000 1.049 155 K CA 1.496 57.756 56.287 -0.045 0.000 0.931 155 K CB -0.157 32.325 32.500 -0.031 0.000 0.714 155 K HN 0.257 nan 8.250 nan 0.000 0.440 156 T N 1.254 115.679 114.554 -0.215 0.000 2.732 156 T HA -0.079 4.274 4.350 0.004 0.000 0.261 156 T C 2.228 176.856 174.700 -0.119 0.000 1.040 156 T CA 1.525 63.497 62.100 -0.213 0.000 1.145 156 T CB -0.727 67.878 68.868 -0.439 0.000 0.866 156 T HN 0.276 nan 8.240 nan 0.000 0.427 157 L N 1.612 122.761 121.223 -0.123 0.000 2.127 157 L HA 0.151 4.494 4.340 0.004 0.000 0.211 157 L C 3.135 179.975 176.870 -0.049 0.000 1.089 157 L CA 2.328 57.124 54.840 -0.073 0.000 0.757 157 L CB -2.341 39.683 42.059 -0.059 0.000 0.899 157 L HN 0.561 nan 8.230 nan 0.000 0.434 158 I N -0.979 119.577 120.570 -0.024 0.000 2.179 158 I HA 0.097 4.269 4.170 0.004 0.000 0.242 158 I C 2.977 179.100 176.117 0.010 0.000 1.088 158 I CA 2.672 63.973 61.300 0.001 0.000 1.357 158 I CB -1.657 36.401 38.000 0.097 0.000 1.051 158 I HN 0.714 nan 8.210 nan 0.000 0.409 159 A N -0.311 122.544 122.820 0.058 0.000 1.902 159 A HA -0.050 4.272 4.320 0.004 0.000 0.217 159 A C 2.450 180.011 177.584 -0.040 0.000 1.181 159 A CA 2.939 55.015 52.037 0.065 0.000 0.623 159 A CB -1.144 17.932 19.000 0.126 0.000 0.818 159 A HN 1.156 nan 8.150 nan 0.000 0.443 160 Q N -0.934 118.840 119.800 -0.044 0.000 2.016 160 Q HA 0.016 4.358 4.340 0.004 0.000 0.200 160 Q C 1.506 177.469 176.000 -0.062 0.000 0.978 160 Q CA 1.824 57.596 55.803 -0.053 0.000 0.833 160 Q CB -1.907 26.802 28.738 -0.048 0.000 0.895 160 Q HN 1.041 nan 8.270 nan 0.000 0.427 166 T N -2.752 111.831 114.554 0.048 0.000 2.932 166 T HA 0.649 5.002 4.350 0.004 0.000 0.289 166 T C 1.159 175.867 174.700 0.014 0.000 1.039 166 T CA 0.340 62.440 62.100 -0.001 0.000 1.024 166 T CB 1.814 70.673 68.868 -0.015 0.000 1.090 166 T HN 0.687 nan 8.240 nan 0.000 0.496 167 S N 1.363 117.017 115.700 -0.076 0.000 2.348 167 S HA 0.049 4.521 4.470 0.004 0.000 0.221 167 S C 2.044 176.672 174.600 0.046 0.000 1.033 167 S CA 1.546 59.673 58.200 -0.121 0.000 1.010 167 S CB -1.194 61.928 63.200 -0.130 0.000 0.891 167 S HN 1.033 nan 8.310 nan 0.000 0.442 168 G N -0.069 108.747 108.800 0.027 0.000 3.210 168 G HA2 -0.024 3.938 3.960 0.004 0.000 0.220 168 G HA3 -0.024 3.938 3.960 0.004 0.000 0.220 168 G C 1.376 176.301 174.900 0.041 0.000 1.200 168 G CA 0.487 45.611 45.100 0.039 0.000 0.834 168 G HN 0.615 nan 8.290 nan 0.000 0.524 169 C N -0.153 119.175 119.300 0.046 0.000 2.413 169 C HA -0.066 4.397 4.460 0.004 0.000 0.278 169 C C 2.245 177.121 174.990 -0.190 0.000 1.224 169 C CA 0.867 59.801 59.018 -0.141 0.000 1.732 169 C CB -0.901 26.647 27.740 -0.319 0.000 2.050 169 C HN 0.433 nan 8.230 nan 0.000 0.463 170 F N 1.617 121.589 119.950 0.036 0.000 2.811 170 F HA 0.085 4.615 4.527 0.005 0.000 0.301 170 F C 2.312 178.121 175.800 0.015 0.000 1.151 170 F CA 1.053 59.050 58.000 -0.004 0.000 1.412 170 F CB -1.112 37.789 39.000 -0.164 0.000 1.113 170 F HN 0.235 nan 8.300 nan 0.000 0.579 171 T N -0.470 114.171 114.554 0.145 0.000 2.620 171 T HA -0.281 4.072 4.350 0.004 0.000 0.267 171 T C 2.083 176.848 174.700 0.109 0.000 1.044 171 T CA 2.429 64.582 62.100 0.088 0.000 1.161 171 T CB -0.649 68.247 68.868 0.047 0.000 0.862 171 T HN 0.286 nan 8.240 nan 0.000 0.438 172 T N 1.846 116.468 114.554 0.113 0.000 2.708 172 T HA -0.001 4.352 4.350 0.004 0.000 0.266 172 T C 2.425 177.230 174.700 0.175 0.000 1.037 172 T CA 1.206 63.376 62.100 0.117 0.000 1.146 172 T CB -0.648 68.271 68.868 0.085 0.000 0.865 172 T HN 0.472 nan 8.240 nan 0.000 0.435 173 A N 1.230 124.197 122.820 0.245 0.000 1.902 173 A HA -0.187 4.135 4.320 0.004 0.000 0.217 173 A C 2.302 180.161 177.584 0.460 0.000 1.181 173 A CA 1.962 54.206 52.037 0.345 0.000 0.623 173 A CB -0.824 18.473 19.000 0.495 0.000 0.818 173 A HN 0.573 nan 8.150 nan 0.000 0.443 174 Q N -0.259 119.754 119.800 0.356 0.000 2.061 174 Q HA -0.252 4.091 4.340 0.004 0.000 0.204 174 Q C 2.147 178.365 176.000 0.363 0.000 0.984 174 Q CA 2.167 58.122 55.803 0.255 0.000 0.846 174 Q CB -0.177 28.545 28.738 -0.026 0.000 0.902 174 Q HN 0.685 nan 8.270 nan 0.000 0.421 175 K N -0.371 120.181 120.400 0.255 0.000 2.057 175 K HA -0.159 4.164 4.320 0.004 0.000 0.207 175 K C 2.159 178.932 176.600 0.289 0.000 1.049 175 K CA 1.072 57.505 56.287 0.243 0.000 0.931 175 K CB 0.082 32.666 32.500 0.140 0.000 0.714 175 K HN 0.102 nan 8.250 nan 0.000 0.440 176 R N 0.309 120.954 120.500 0.242 0.000 2.066 176 R HA -0.075 4.268 4.340 0.004 0.000 0.232 176 R C 2.342 178.769 176.300 0.213 0.000 1.131 176 R CA 1.232 57.449 56.100 0.194 0.000 0.955 176 R CB -0.820 29.568 30.300 0.147 0.000 0.851 176 R HN 0.131 nan 8.270 nan 0.000 0.432 177 V N 0.649 120.729 119.914 0.278 0.000 2.358 177 V HA -0.261 3.862 4.120 0.004 0.000 0.246 177 V C 2.136 178.397 176.094 0.277 0.000 1.047 177 V CA 1.629 64.094 62.300 0.276 0.000 1.035 177 V CB -0.735 31.333 31.823 0.407 0.000 0.658 177 V HN 0.247 nan 8.190 nan 0.000 0.452 178 Y N 1.450 121.890 120.300 0.233 0.000 2.081 178 Y HA -0.314 4.239 4.550 0.005 0.000 0.280 178 Y C 2.768 178.715 175.900 0.079 0.000 1.163 178 Y CA 2.243 60.432 58.100 0.149 0.000 1.135 178 Y CB -0.304 38.281 38.460 0.209 0.000 0.970 178 Y HN 0.223 nan 8.280 nan 0.000 0.498 179 S N 0.317 116.135 115.700 0.197 0.000 2.382 179 S HA -0.188 4.285 4.470 0.004 0.000 0.228 179 S C 1.836 176.407 174.600 -0.048 0.000 1.027 179 S CA 1.269 59.497 58.200 0.045 0.000 0.991 179 S CB -0.698 62.579 63.200 0.128 0.000 0.823 179 S HN 0.438 nan 8.310 nan 0.000 0.469 180 L N 1.699 122.933 121.223 0.017 0.000 2.012 180 L HA -0.039 4.304 4.340 0.004 0.000 0.210 180 L C 2.170 179.019 176.870 -0.035 0.000 1.073 180 L CA 1.819 56.666 54.840 0.011 0.000 0.748 180 L CB -0.594 41.498 42.059 0.055 0.000 0.891 180 L HN 0.320 nan 8.230 nan 0.000 0.431 181 M N -1.380 118.180 119.600 -0.067 0.000 2.132 181 M HA -0.190 4.293 4.480 0.004 0.000 0.263 181 M C 2.222 178.277 176.300 -0.408 0.000 1.065 181 M CA 1.777 57.029 55.300 -0.080 0.000 1.122 181 M CB -0.463 32.183 32.600 0.077 0.000 1.365 181 M HN 0.315 nan 8.290 nan 0.000 0.411 182 E N 0.605 120.348 120.200 -0.763 0.000 2.106 182 E HA -0.186 4.167 4.350 0.004 0.000 0.192 182 E C 1.470 177.866 176.600 -0.339 0.000 0.984 182 E CA 1.131 56.936 56.400 -0.990 0.000 0.806 182 E CB 0.175 29.310 29.700 -0.941 0.000 0.750 182 E HN 0.451 nan 8.360 nan 0.000 0.458 183 N N 0.214 118.796 118.700 -0.197 0.000 2.376 183 N HA -0.068 4.674 4.740 0.004 0.000 0.177 183 N C 1.058 176.548 175.510 -0.034 0.000 1.024 183 N CA 1.213 54.216 53.050 -0.078 0.000 0.893 183 N CB 0.067 38.528 38.487 -0.043 0.000 0.980 183 N HN 0.249 nan 8.380 nan 0.000 0.439 184 D N -0.851 119.538 120.400 -0.019 0.000 3.161 184 D HA 0.201 4.844 4.640 0.004 0.000 0.287 184 D C 1.578 177.930 176.300 0.087 0.000 1.343 184 D CA 0.486 54.505 54.000 0.030 0.000 1.070 184 D CB -0.067 40.754 40.800 0.035 0.000 1.188 184 D HN -0.155 nan 8.370 nan 0.000 0.409 185 S N -0.684 115.098 115.700 0.135 0.000 2.355 185 S HA -0.101 4.371 4.470 0.004 0.000 0.222 185 S C 1.770 176.587 174.600 0.361 0.000 1.031 185 S CA 0.956 59.331 58.200 0.292 0.000 0.993 185 S CB -0.595 62.786 63.200 0.301 0.000 0.859 185 S HN 0.413 nan 8.310 nan 0.000 0.453 186 Y N 3.611 123.961 120.300 0.083 0.000 2.165 186 Y HA -0.080 4.473 4.550 0.004 0.000 0.286 186 Y C -1.210 174.676 175.900 -0.024 0.000 1.155 186 Y CA 1.164 59.226 58.100 -0.062 0.000 1.164 186 Y CB -1.581 36.487 38.460 -0.653 0.000 0.978 186 Y HN 0.228 nan 8.280 nan 0.000 0.513 187 P HA -0.150 nan 4.420 nan 0.000 0.215 187 P C 1.386 178.582 177.300 -0.173 0.000 1.153 187 P CA 2.224 65.150 63.100 -0.292 0.000 0.853 187 P CB -0.100 31.518 31.700 -0.136 0.000 0.788 188 R N -1.787 118.694 120.500 -0.031 0.000 2.115 188 R HA -0.095 4.248 4.340 0.004 0.000 0.230 188 R C 2.270 178.434 176.300 -0.228 0.000 1.111 188 R CA 1.051 57.170 56.100 0.031 0.000 0.976 188 R CB -0.952 29.523 30.300 0.292 0.000 0.870 188 R HN 0.236 nan 8.270 nan 0.000 0.445 189 F N 1.498 121.054 119.950 -0.657 0.000 2.134 189 F HA -0.159 4.370 4.527 0.004 0.000 0.299 189 F C 1.789 177.293 175.800 -0.493 0.000 1.097 189 F CA 1.326 58.693 58.000 -1.055 0.000 1.264 189 F CB -0.062 38.586 39.000 -0.587 0.000 1.001 189 F HN -0.099 nan 8.300 nan 0.000 0.479 190 L N 0.163 121.106 121.223 -0.466 0.000 2.191 190 L HA -0.179 4.164 4.340 0.004 0.000 0.212 190 L C 2.201 179.015 176.870 -0.093 0.000 1.103 190 L CA 1.394 56.022 54.840 -0.353 0.000 0.769 190 L CB -0.581 41.293 42.059 -0.308 0.000 0.908 190 L HN 0.120 nan 8.230 nan 0.000 0.438 191 K N 0.115 120.427 120.400 -0.146 0.000 2.367 191 K HA 0.041 4.363 4.320 0.004 0.000 0.194 191 K C 0.883 177.451 176.600 -0.054 0.000 1.027 191 K CA -0.054 56.193 56.287 -0.066 0.000 1.075 191 K CB 0.421 32.896 32.500 -0.041 0.000 0.845 191 K HN 0.270 nan 8.250 nan 0.000 0.529 192 S N -0.080 115.551 115.700 -0.114 0.000 2.579 192 S HA 0.103 4.576 4.470 0.004 0.000 0.275 192 S C 1.217 175.796 174.600 -0.034 0.000 1.345 192 S CA 0.143 58.323 58.200 -0.033 0.000 1.031 192 S CB 1.494 64.675 63.200 -0.030 0.000 0.892 192 S HN 0.323 nan 8.310 nan 0.000 0.529 193 E N 1.515 121.720 120.200 0.008 0.000 2.150 193 E HA 0.034 4.386 4.350 0.004 0.000 0.193 193 E C 2.168 178.764 176.600 -0.006 0.000 0.985 193 E CA 1.608 58.003 56.400 -0.009 0.000 0.814 193 E CB -1.631 28.074 29.700 0.009 0.000 0.752 193 E HN 1.149 nan 8.360 nan 0.000 0.466 194 F N -0.386 119.585 119.950 0.035 0.000 2.202 194 F HA 0.014 4.544 4.527 0.004 0.000 0.301 194 F C 2.462 178.304 175.800 0.070 0.000 1.082 194 F CA 1.893 59.937 58.000 0.073 0.000 1.313 194 F CB -0.814 38.275 39.000 0.148 0.000 1.024 194 F HN 0.518 nan 8.300 nan 0.000 0.495 195 Y N 0.738 120.925 120.300 -0.187 0.000 2.389 195 Y HA 0.176 4.728 4.550 0.004 0.000 0.292 195 Y C 2.689 178.503 175.900 -0.143 0.000 1.117 195 Y CA 1.815 59.784 58.100 -0.218 0.000 1.195 195 Y CB -0.985 37.118 38.460 -0.594 0.000 1.076 195 Y HN 0.353 nan 8.280 nan 0.000 0.548 196 Q N 0.585 120.223 119.800 -0.271 0.000 2.170 196 Q HA -0.175 4.167 4.340 0.004 0.000 0.203 196 Q C 1.666 177.520 176.000 -0.244 0.000 0.976 196 Q CA 2.040 57.662 55.803 -0.302 0.000 0.858 196 Q CB -0.862 27.786 28.738 -0.151 0.000 0.907 196 Q HN 0.612 nan 8.270 nan 0.000 0.433 197 D N 0.261 120.568 120.400 -0.156 0.000 2.085 197 D HA -0.031 4.612 4.640 0.004 0.000 0.199 197 D C 2.086 178.309 176.300 -0.128 0.000 0.981 197 D CA 1.120 55.056 54.000 -0.107 0.000 0.834 197 D CB -0.167 40.607 40.800 -0.045 0.000 0.992 197 D HN 0.482 nan 8.370 nan 0.000 0.457 198 L N 0.401 121.557 121.223 -0.113 0.000 2.051 198 L HA -0.181 4.162 4.340 0.004 0.000 0.214 198 L C 1.818 178.557 176.870 -0.217 0.000 1.076 198 L CA 0.631 55.413 54.840 -0.097 0.000 0.758 198 L CB -0.246 41.829 42.059 0.027 0.000 0.890 198 L HN 0.162 nan 8.230 nan 0.000 0.433 199 C N 0.000 119.064 119.300 -0.393 0.000 2.653 199 C HA 0.000 4.463 4.460 0.004 0.000 0.325 199 C CA 0.000 58.761 59.018 -0.428 0.000 1.963 199 C CB 0.000 27.298 27.740 -0.736 0.000 2.134 199 C HN 0.000 nan 8.230 nan 0.000 0.568