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 1aoa_1_A DATA FIRST_RESID 121 DATA SEQUENCE YSEEEKYAFV NWINKALEND PDCRHVIPMN PNTDDLFKAV GDGIVLCKMI DATA SEQUENCE NLSVPDTIDE RAINKKKLTP FIIQENLNLA LNSASAIGCH VVNIGAEDLR DATA SEQUENCE AGKPHLVLGL LWQIIKIGLF ADIELSRNEA LXXXXXXXXT LEELMKLSPE DATA SEQUENCE ELLLRWANFH LENSGWQKIN NFSADIKDSK AYFHLLNQIA PKGQKEGEPR DATA SEQUENCE IDINMSGFNE TDDLKRAESM LQQADKLGCR QFVTPADVVS GNPKLNLAFV DATA SEQUENCE ANLFN 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 121 Y HA 0.000 nan 4.550 nan 0.000 0.201 121 Y C 0.000 175.862 175.900 -0.063 0.000 1.272 121 Y CA 0.000 57.946 58.100 -0.256 0.000 1.940 121 Y CB 0.000 38.149 38.460 -0.519 0.000 1.050 122 S N 1.063 116.845 115.700 0.136 0.000 2.448 122 S HA 0.199 4.669 4.470 0.001 0.000 0.279 122 S C 0.476 175.128 174.600 0.086 0.000 1.195 122 S CA -0.122 58.092 58.200 0.023 0.000 1.051 122 S CB 0.289 63.489 63.200 -0.000 0.000 0.948 122 S HN 0.763 nan 8.310 nan 0.000 0.493 123 E N 3.263 123.420 120.200 -0.072 0.000 2.204 123 E HA -0.140 4.210 4.350 0.001 0.000 0.194 123 E C 1.250 177.872 176.600 0.037 0.000 0.989 123 E CA 1.036 57.449 56.400 0.021 0.000 0.824 123 E CB 0.113 29.767 29.700 -0.077 0.000 0.756 123 E HN 0.685 nan 8.360 nan 0.000 0.477 124 E N 0.957 121.127 120.200 -0.050 0.000 2.152 124 E HA -0.129 4.222 4.350 0.001 0.000 0.192 124 E C 1.632 178.154 176.600 -0.129 0.000 0.983 124 E CA 0.824 57.170 56.400 -0.090 0.000 0.818 124 E CB 0.064 29.690 29.700 -0.124 0.000 0.758 124 E HN 0.289 nan 8.360 nan 0.000 0.467 125 E N 0.479 120.553 120.200 -0.210 0.000 2.086 125 E HA -0.086 4.264 4.350 0.001 0.000 0.190 125 E C 1.893 178.166 176.600 -0.545 0.000 0.975 125 E CA 0.440 56.496 56.400 -0.572 0.000 0.813 125 E CB 0.019 29.410 29.700 -0.516 0.000 0.768 125 E HN 0.020 nan 8.360 nan 0.000 0.457 126 K N 0.850 121.186 120.400 -0.106 0.000 2.001 126 K HA -0.249 4.071 4.320 0.001 0.000 0.214 126 K C 2.211 178.814 176.600 0.004 0.000 1.050 126 K CA 1.606 57.900 56.287 0.011 0.000 0.934 126 K CB -0.457 32.151 32.500 0.180 0.000 0.718 126 K HN 0.127 nan 8.250 nan 0.000 0.443 127 Y N 0.956 121.212 120.300 -0.073 0.000 2.114 127 Y HA -0.304 4.246 4.550 0.001 0.000 0.282 127 Y C 2.142 178.021 175.900 -0.035 0.000 1.165 127 Y CA 2.150 60.220 58.100 -0.051 0.000 1.148 127 Y CB -0.645 37.786 38.460 -0.048 0.000 0.972 127 Y HN 0.247 nan 8.280 nan 0.000 0.504 128 A N -0.226 122.703 122.820 0.181 0.000 1.877 128 A HA -0.168 4.152 4.320 0.001 0.000 0.216 128 A C 2.008 179.741 177.584 0.249 0.000 1.186 128 A CA 1.791 53.926 52.037 0.163 0.000 0.620 128 A CB -1.309 17.743 19.000 0.087 0.000 0.822 128 A HN 0.495 nan 8.150 nan 0.000 0.443 129 F N -0.321 119.721 119.950 0.153 0.000 2.234 129 F HA -0.063 4.464 4.527 0.001 0.000 0.299 129 F C 2.473 178.320 175.800 0.079 0.000 1.087 129 F CA 0.349 58.448 58.000 0.165 0.000 1.340 129 F CB -1.170 37.923 39.000 0.155 0.000 1.031 129 F HN 0.031 nan 8.300 nan 0.000 0.500 130 V N 0.570 120.562 119.914 0.130 0.000 2.307 130 V HA -0.265 3.856 4.120 0.001 0.000 0.245 130 V C 2.109 178.169 176.094 -0.056 0.000 1.045 130 V CA 1.846 64.129 62.300 -0.027 0.000 1.024 130 V CB -0.536 31.191 31.823 -0.161 0.000 0.651 130 V HN 0.282 nan 8.190 nan 0.000 0.449 131 N N -1.008 117.638 118.700 -0.090 0.000 2.396 131 N HA -0.167 4.574 4.740 0.001 0.000 0.180 131 N C 1.521 177.016 175.510 -0.024 0.000 1.028 131 N CA 1.145 54.135 53.050 -0.099 0.000 0.893 131 N CB -0.265 38.142 38.487 -0.135 0.000 0.967 131 N HN 0.726 nan 8.380 nan 0.000 0.440 132 W N 1.657 122.860 121.300 -0.162 0.000 2.443 132 W HA 0.051 4.712 4.660 0.001 0.000 0.296 132 W C 1.507 177.957 176.519 -0.114 0.000 1.202 132 W CA 0.509 57.731 57.345 -0.206 0.000 1.312 132 W CB -0.144 29.156 29.460 -0.267 0.000 1.120 132 W HN -0.073 nan 8.180 nan 0.000 0.536 133 I N 1.409 121.966 120.570 -0.022 0.000 2.315 133 I HA -0.336 3.834 4.170 0.001 0.000 0.248 133 I C 2.108 178.115 176.117 -0.183 0.000 1.117 133 I CA 1.163 62.394 61.300 -0.115 0.000 1.404 133 I CB -0.805 37.197 38.000 0.004 0.000 1.071 133 I HN -0.059 nan 8.210 nan 0.000 0.419 134 N N 1.050 119.659 118.700 -0.152 0.000 2.149 134 N HA -0.215 4.526 4.740 0.001 0.000 0.188 134 N C 1.812 177.208 175.510 -0.191 0.000 1.019 134 N CA 1.272 54.230 53.050 -0.153 0.000 0.857 134 N CB -0.247 38.159 38.487 -0.135 0.000 0.997 134 N HN 0.214 nan 8.380 nan 0.000 0.426 135 K N 1.081 121.328 120.400 -0.256 0.000 2.031 135 K HA 0.148 4.469 4.320 0.001 0.000 0.205 135 K C 1.784 178.167 176.600 -0.362 0.000 1.049 135 K CA 1.218 57.325 56.287 -0.300 0.000 0.939 135 K CB -0.628 31.657 32.500 -0.359 0.000 0.717 135 K HN 0.071 nan 8.250 nan 0.000 0.438 136 A N 0.328 122.843 122.820 -0.509 0.000 1.902 136 A HA -0.039 4.281 4.320 0.001 0.000 0.217 136 A C 1.778 179.210 177.584 -0.254 0.000 1.181 136 A CA 1.521 53.285 52.037 -0.456 0.000 0.623 136 A CB -0.436 18.228 19.000 -0.560 0.000 0.818 136 A HN 0.309 nan 8.150 nan 0.000 0.443 137 L N -0.798 120.301 121.223 -0.205 0.000 2.818 137 L HA 0.145 4.485 4.340 0.001 0.000 0.243 137 L C 1.731 178.532 176.870 -0.116 0.000 1.185 137 L CA 0.108 54.867 54.840 -0.136 0.000 0.988 137 L CB -0.044 41.949 42.059 -0.110 0.000 1.292 137 L HN 0.556 nan 8.230 nan 0.000 0.519 138 E N 1.532 121.653 120.200 -0.132 0.000 2.086 138 E HA -0.263 4.088 4.350 0.001 0.000 0.205 138 E C 0.870 177.422 176.600 -0.079 0.000 1.027 138 E CA 1.779 58.115 56.400 -0.107 0.000 0.830 138 E CB 0.222 29.853 29.700 -0.115 0.000 0.751 138 E HN 0.521 nan 8.360 nan 0.000 0.456 139 N N 1.093 119.748 118.700 -0.075 0.000 2.251 139 N HA 0.019 4.759 4.740 0.001 0.000 0.217 139 N C -0.923 174.560 175.510 -0.045 0.000 1.124 139 N CA 0.097 53.114 53.050 -0.055 0.000 0.843 139 N CB 0.230 38.685 38.487 -0.052 0.000 1.024 139 N HN 0.169 nan 8.380 nan 0.000 0.501 140 D N 1.860 122.232 120.400 -0.048 0.000 2.348 140 D HA 0.093 4.733 4.640 0.001 0.000 0.253 140 D C -1.166 175.124 176.300 -0.016 0.000 1.161 140 D CA -1.617 52.363 54.000 -0.034 0.000 0.876 140 D CB 1.683 42.461 40.800 -0.037 0.000 1.160 140 D HN 0.025 nan 8.370 nan 0.000 0.459 141 P HA -0.047 nan 4.420 nan 0.000 0.233 141 P C -0.047 177.263 177.300 0.017 0.000 1.167 141 P CA 0.653 63.753 63.100 -0.000 0.000 0.770 141 P CB 0.479 32.174 31.700 -0.008 0.000 0.837 142 D N -1.154 119.261 120.400 0.025 0.000 2.360 142 D HA 0.045 4.686 4.640 0.001 0.000 0.210 142 D C 0.949 177.339 176.300 0.149 0.000 1.047 142 D CA 0.362 54.392 54.000 0.049 0.000 0.854 142 D CB 0.066 40.881 40.800 0.026 0.000 0.936 142 D HN 0.208 nan 8.370 nan 0.000 0.514 143 C N 0.188 119.556 119.300 0.113 0.000 3.104 143 C HA 0.260 4.720 4.460 0.001 0.000 0.284 143 C C 2.153 177.161 174.990 0.030 0.000 1.326 143 C CA -0.636 58.430 59.018 0.079 0.000 1.725 143 C CB -0.374 27.346 27.740 -0.034 0.000 2.156 143 C HN 0.237 nan 8.230 nan 0.000 0.638 144 R N 1.495 122.057 120.500 0.103 0.000 2.211 144 R HA -0.189 4.152 4.340 0.001 0.000 0.240 144 R C 1.678 178.017 176.300 0.066 0.000 1.144 144 R CA 1.865 57.996 56.100 0.052 0.000 0.992 144 R CB -0.531 29.797 30.300 0.048 0.000 0.869 144 R HN 0.856 nan 8.270 nan 0.000 0.462 145 H N -2.807 116.247 119.070 -0.027 0.000 2.547 145 H HA 0.135 4.691 4.556 0.001 0.000 0.272 145 H C 1.479 176.792 175.328 -0.025 0.000 0.989 145 H CA 0.379 56.413 56.048 -0.023 0.000 1.214 145 H CB 0.355 30.106 29.762 -0.019 0.000 1.389 145 H HN -0.056 nan 8.280 nan 0.000 0.577 146 V N 0.312 119.981 119.914 -0.409 0.000 3.368 146 V HA 0.168 4.288 4.120 0.001 0.000 0.255 146 V C 0.029 176.000 176.094 -0.205 0.000 1.466 146 V CA -0.112 61.980 62.300 -0.346 0.000 1.095 146 V CB 0.783 32.282 31.823 -0.541 0.000 0.899 146 V HN 0.215 nan 8.190 nan 0.000 0.440 147 I N 2.590 123.054 120.570 -0.177 0.000 2.353 147 I HA 0.396 4.566 4.170 0.001 0.000 0.293 147 I C -2.327 173.734 176.117 -0.093 0.000 0.992 147 I CA -2.373 58.852 61.300 -0.125 0.000 1.268 147 I CB 0.931 38.863 38.000 -0.114 0.000 1.387 147 I HN 0.150 nan 8.210 nan 0.000 0.478 148 P HA 0.388 nan 4.420 nan 0.000 0.279 148 P C -0.486 176.755 177.300 -0.098 0.000 1.239 148 P CA -0.452 62.591 63.100 -0.095 0.000 0.789 148 P CB 0.745 32.395 31.700 -0.084 0.000 0.933 149 M N 1.934 121.467 119.600 -0.111 0.000 2.368 149 M HA 0.246 4.726 4.480 0.001 0.000 0.311 149 M C 0.607 176.838 176.300 -0.115 0.000 1.168 149 M CA -0.500 54.731 55.300 -0.114 0.000 1.044 149 M CB 0.699 33.221 32.600 -0.129 0.000 1.506 149 M HN 0.257 nan 8.290 nan 0.000 0.475 150 N N 2.811 121.449 118.700 -0.103 0.000 2.414 150 N HA 0.231 4.971 4.740 0.001 0.000 0.256 150 N C -2.025 173.411 175.510 -0.123 0.000 1.029 150 N CA -1.750 51.242 53.050 -0.096 0.000 0.948 150 N CB 1.363 39.816 38.487 -0.058 0.000 1.102 150 N HN 0.346 nan 8.380 nan 0.000 0.496 151 P HA -0.045 nan 4.420 nan 0.000 0.226 151 P C 0.132 177.383 177.300 -0.081 0.000 1.153 151 P CA 0.931 63.873 63.100 -0.263 0.000 0.777 151 P CB 0.554 31.860 31.700 -0.657 0.000 0.794 152 N N -0.196 118.502 118.700 -0.004 0.000 2.299 152 N HA 0.020 4.760 4.740 0.001 0.000 0.187 152 N C 1.133 176.684 175.510 0.069 0.000 1.099 152 N CA 0.624 53.728 53.050 0.090 0.000 0.867 152 N CB 0.109 38.649 38.487 0.089 0.000 0.974 152 N HN 0.325 nan 8.380 nan 0.000 0.477 153 T N -0.842 113.728 114.554 0.027 0.000 2.919 153 T HA 0.252 4.603 4.350 0.001 0.000 0.282 153 T C 0.199 174.919 174.700 0.033 0.000 1.020 153 T CA -0.717 61.408 62.100 0.043 0.000 0.994 153 T CB 1.461 70.342 68.868 0.021 0.000 1.180 153 T HN -0.072 nan 8.240 nan 0.000 0.566 154 D N -0.743 119.709 120.400 0.086 0.000 2.434 154 D HA 0.068 4.708 4.640 0.001 0.000 0.232 154 D C 0.776 177.079 176.300 0.004 0.000 1.166 154 D CA -0.357 53.722 54.000 0.132 0.000 0.830 154 D CB -0.387 40.650 40.800 0.395 0.000 0.960 154 D HN 0.649 nan 8.370 nan 0.000 0.497 155 D N -0.042 120.313 120.400 -0.074 0.000 2.348 155 D HA -0.170 4.471 4.640 0.001 0.000 0.216 155 D C 1.812 178.014 176.300 -0.164 0.000 0.970 155 D CA -0.096 53.856 54.000 -0.080 0.000 0.889 155 D CB -0.225 40.538 40.800 -0.062 0.000 0.912 155 D HN 0.266 nan 8.370 nan 0.000 0.524 156 L N -0.289 120.730 121.223 -0.340 0.000 2.131 156 L HA -0.122 4.218 4.340 0.001 0.000 0.210 156 L C 1.421 178.079 176.870 -0.354 0.000 1.092 156 L CA 1.419 56.016 54.840 -0.405 0.000 0.759 156 L CB -0.652 41.048 42.059 -0.598 0.000 0.903 156 L HN -0.110 nan 8.230 nan 0.000 0.435 157 F N 0.610 120.530 119.950 -0.051 0.000 2.259 157 F HA -0.066 4.461 4.527 0.000 0.000 0.298 157 F C 2.548 178.323 175.800 -0.041 0.000 1.088 157 F CA 0.966 58.927 58.000 -0.064 0.000 1.358 157 F CB -0.530 38.406 39.000 -0.108 0.000 1.040 157 F HN 0.064 nan 8.300 nan 0.000 0.505 158 K N -0.048 120.409 120.400 0.094 0.000 2.211 158 K HA 0.156 4.477 4.320 0.001 0.000 0.201 158 K C 2.290 178.898 176.600 0.014 0.000 1.052 158 K CA 0.804 57.124 56.287 0.054 0.000 0.973 158 K CB -0.331 32.193 32.500 0.040 0.000 0.766 158 K HN 0.145 nan 8.250 nan 0.000 0.466 159 A N 1.244 124.047 122.820 -0.028 0.000 1.978 159 A HA -0.118 4.202 4.320 0.001 0.000 0.220 159 A C 2.264 179.823 177.584 -0.042 0.000 1.170 159 A CA 1.277 53.276 52.037 -0.064 0.000 0.636 159 A CB -0.538 18.399 19.000 -0.105 0.000 0.810 159 A HN 0.073 nan 8.150 nan 0.000 0.448 160 V N -0.295 119.611 119.914 -0.013 0.000 2.719 160 V HA -0.091 4.029 4.120 0.001 0.000 0.252 160 V C 2.671 178.776 176.094 0.019 0.000 1.065 160 V CA 1.405 63.708 62.300 0.006 0.000 1.086 160 V CB -0.964 30.877 31.823 0.030 0.000 0.700 160 V HN 0.626 nan 8.190 nan 0.000 0.467 161 G N 1.127 109.944 108.800 0.028 0.000 2.532 161 G HA2 -0.317 3.643 3.960 0.001 0.000 0.222 161 G HA3 -0.317 3.643 3.960 0.001 0.000 0.222 161 G C 0.988 175.903 174.900 0.024 0.000 1.102 161 G CA 1.335 46.452 45.100 0.029 0.000 0.742 161 G HN 0.762 nan 8.290 nan 0.000 0.577 162 D N -1.922 118.497 120.400 0.032 0.000 2.349 162 D HA 0.286 4.926 4.640 0.001 0.000 0.214 162 D C 1.766 178.075 176.300 0.015 0.000 1.063 162 D CA 0.749 54.769 54.000 0.032 0.000 0.847 162 D CB -0.293 40.547 40.800 0.068 0.000 0.933 162 D HN 0.433 nan 8.370 nan 0.000 0.513 163 G N 0.948 109.753 108.800 0.009 0.000 2.347 163 G HA2 -0.418 3.542 3.960 0.001 0.000 0.247 163 G HA3 -0.418 3.542 3.960 0.001 0.000 0.247 163 G C 1.184 176.084 174.900 0.001 0.000 1.037 163 G CA 0.424 45.522 45.100 -0.004 0.000 0.622 163 G HN 0.416 nan 8.290 nan 0.000 0.521 164 I N 0.600 121.182 120.570 0.020 0.000 2.151 164 I HA -0.225 3.945 4.170 0.001 0.000 0.243 164 I C 2.781 178.904 176.117 0.010 0.000 1.080 164 I CA 1.767 63.083 61.300 0.026 0.000 1.339 164 I CB -0.695 37.352 38.000 0.077 0.000 1.039 164 I HN 0.219 nan 8.210 nan 0.000 0.409 165 V N 1.053 120.968 119.914 0.001 0.000 2.287 165 V HA -0.285 3.835 4.120 0.001 0.000 0.248 165 V C 2.423 178.506 176.094 -0.019 0.000 1.053 165 V CA 1.825 64.112 62.300 -0.021 0.000 1.027 165 V CB -0.435 31.363 31.823 -0.042 0.000 0.646 165 V HN 0.353 nan 8.190 nan 0.000 0.447 166 L N -1.050 120.164 121.223 -0.014 0.000 2.017 166 L HA -0.241 4.100 4.340 0.001 0.000 0.208 166 L C 2.672 179.530 176.870 -0.020 0.000 1.073 166 L CA 1.882 56.712 54.840 -0.016 0.000 0.745 166 L CB -0.717 41.334 42.059 -0.013 0.000 0.894 166 L HN 0.401 nan 8.230 nan 0.000 0.432 167 C N -0.320 118.969 119.300 -0.019 0.000 2.413 167 C HA -0.152 4.308 4.460 0.001 0.000 0.277 167 C C 2.828 177.805 174.990 -0.021 0.000 1.228 167 C CA 0.463 59.468 59.018 -0.021 0.000 1.731 167 C CB -0.741 26.987 27.740 -0.020 0.000 2.042 167 C HN 0.412 nan 8.230 nan 0.000 0.468 168 K N 0.381 120.770 120.400 -0.018 0.000 2.074 168 K HA -0.131 4.189 4.320 0.001 0.000 0.209 168 K C 1.957 178.543 176.600 -0.023 0.000 1.048 168 K CA 1.401 57.675 56.287 -0.022 0.000 0.926 168 K CB -0.527 31.959 32.500 -0.024 0.000 0.713 168 K HN 0.444 nan 8.250 nan 0.000 0.444 169 M N 0.390 119.977 119.600 -0.021 0.000 2.159 169 M HA -0.066 4.414 4.480 0.001 0.000 0.263 169 M C 2.313 178.604 176.300 -0.015 0.000 1.063 169 M CA 1.188 56.481 55.300 -0.011 0.000 1.110 169 M CB -0.820 31.777 32.600 -0.005 0.000 1.374 169 M HN 0.070 nan 8.290 nan 0.000 0.411 170 I N 0.531 121.085 120.570 -0.026 0.000 2.163 170 I HA -0.343 3.827 4.170 0.001 0.000 0.243 170 I C 1.871 177.971 176.117 -0.027 0.000 1.085 170 I CA 1.160 62.439 61.300 -0.034 0.000 1.347 170 I CB -0.648 37.331 38.000 -0.035 0.000 1.044 170 I HN 0.315 nan 8.210 nan 0.000 0.408 171 N N 0.611 119.298 118.700 -0.022 0.000 2.453 171 N HA -0.046 4.694 4.740 0.001 0.000 0.183 171 N C 1.837 177.339 175.510 -0.014 0.000 1.041 171 N CA 0.898 53.937 53.050 -0.019 0.000 0.900 171 N CB -0.099 38.377 38.487 -0.019 0.000 0.961 171 N HN 0.375 nan 8.380 nan 0.000 0.443 172 L N -0.157 121.061 121.223 -0.009 0.000 2.131 172 L HA -0.013 4.327 4.340 0.001 0.000 0.206 172 L C 1.960 178.840 176.870 0.018 0.000 1.087 172 L CA 0.695 55.537 54.840 0.003 0.000 0.767 172 L CB -0.116 41.947 42.059 0.006 0.000 0.917 172 L HN 0.066 nan 8.230 nan 0.000 0.441 173 S N -1.021 114.684 115.700 0.007 0.000 2.377 173 S HA 0.012 4.482 4.470 0.001 0.000 0.223 173 S C 0.734 175.324 174.600 -0.018 0.000 1.030 173 S CA 0.471 58.667 58.200 -0.007 0.000 0.970 173 S CB 0.335 63.508 63.200 -0.045 0.000 0.830 173 S HN 0.088 nan 8.310 nan 0.000 0.473 174 V N 3.398 123.299 119.914 -0.023 0.000 2.380 174 V HA 0.332 4.453 4.120 0.001 0.000 0.272 174 V C -2.854 173.230 176.094 -0.017 0.000 1.011 174 V CA -2.118 60.170 62.300 -0.021 0.000 0.826 174 V CB 1.107 32.912 31.823 -0.030 0.000 1.040 174 V HN 0.060 nan 8.190 nan 0.000 0.441 175 P HA 0.112 nan 4.420 nan 0.000 0.264 175 P C 0.110 177.403 177.300 -0.012 0.000 1.179 175 P CA 0.774 63.867 63.100 -0.011 0.000 0.763 175 P CB 0.252 31.947 31.700 -0.008 0.000 0.806 176 D N 0.135 120.527 120.400 -0.013 0.000 3.041 176 D HA -0.132 4.508 4.640 0.001 0.000 0.220 176 D C 0.787 177.079 176.300 -0.013 0.000 1.157 176 D CA 1.461 55.453 54.000 -0.012 0.000 0.876 176 D CB -1.972 38.822 40.800 -0.010 0.000 1.107 176 D HN 0.329 nan 8.370 nan 0.000 0.422 177 T N -0.690 113.855 114.554 -0.016 0.000 2.809 177 T HA 0.141 4.491 4.350 0.001 0.000 0.260 177 T C 1.250 175.939 174.700 -0.017 0.000 1.039 177 T CA 0.590 62.680 62.100 -0.018 0.000 1.141 177 T CB 0.500 69.354 68.868 -0.023 0.000 0.869 177 T HN 0.243 nan 8.240 nan 0.000 0.437 178 I N 1.398 121.957 120.570 -0.018 0.000 2.474 178 I HA 0.321 4.492 4.170 0.001 0.000 0.294 178 I C -0.829 175.279 176.117 -0.016 0.000 1.005 178 I CA -1.057 60.232 61.300 -0.018 0.000 1.113 178 I CB 1.926 39.914 38.000 -0.020 0.000 1.289 178 I HN -0.045 nan 8.210 nan 0.000 0.436 179 D N 4.954 125.345 120.400 -0.014 0.000 2.351 179 D HA 0.036 4.676 4.640 0.001 0.000 0.251 179 D C 1.132 177.424 176.300 -0.014 0.000 1.137 179 D CA 0.162 54.154 54.000 -0.013 0.000 0.879 179 D CB 1.150 41.944 40.800 -0.011 0.000 1.181 179 D HN 0.398 nan 8.370 nan 0.000 0.448 180 E N 2.870 123.061 120.200 -0.013 0.000 2.171 180 E HA -0.229 4.122 4.350 0.001 0.000 0.197 180 E C 1.611 178.203 176.600 -0.014 0.000 0.997 180 E CA 0.663 57.055 56.400 -0.014 0.000 0.810 180 E CB 0.056 29.748 29.700 -0.013 0.000 0.738 180 E HN 0.525 nan 8.360 nan 0.000 0.467 181 R N 0.075 120.568 120.500 -0.012 0.000 2.241 181 R HA -0.062 4.279 4.340 0.001 0.000 0.224 181 R C 1.749 178.042 176.300 -0.011 0.000 1.101 181 R CA 0.960 57.054 56.100 -0.010 0.000 0.995 181 R CB 0.049 30.344 30.300 -0.008 0.000 0.870 181 R HN 0.047 nan 8.270 nan 0.000 0.463 182 A N 0.119 122.930 122.820 -0.014 0.000 2.238 182 A HA 0.223 4.543 4.320 0.001 0.000 0.210 182 A C 0.741 178.310 177.584 -0.025 0.000 1.179 182 A CA -0.144 51.883 52.037 -0.017 0.000 0.827 182 A CB 0.297 19.287 19.000 -0.017 0.000 0.856 182 A HN 0.134 nan 8.150 nan 0.000 0.488 183 I N 1.731 122.287 120.570 -0.023 0.000 2.365 183 I HA 0.153 4.323 4.170 0.001 0.000 0.291 183 I C -0.655 175.445 176.117 -0.028 0.000 1.004 183 I CA -0.582 60.702 61.300 -0.027 0.000 1.311 183 I CB 0.900 38.888 38.000 -0.020 0.000 1.401 183 I HN 0.144 nan 8.210 nan 0.000 0.491 184 N N 7.280 125.958 118.700 -0.037 0.000 2.444 184 N HA 0.185 4.926 4.740 0.001 0.000 0.271 184 N C 0.267 175.755 175.510 -0.037 0.000 1.069 184 N CA -0.378 52.651 53.050 -0.036 0.000 0.965 184 N CB 2.020 40.479 38.487 -0.047 0.000 1.092 184 N HN 0.572 nan 8.380 nan 0.000 0.476 185 K N 1.688 122.064 120.400 -0.041 0.000 2.325 185 K HA 0.063 4.383 4.320 0.001 0.000 0.203 185 K C 0.578 177.126 176.600 -0.086 0.000 1.128 185 K CA 0.571 56.820 56.287 -0.062 0.000 0.931 185 K CB 0.301 32.769 32.500 -0.054 0.000 1.125 185 K HN 0.493 nan 8.250 nan 0.000 0.487 186 K N 2.225 122.588 120.400 -0.062 0.000 2.098 186 K HA 0.227 4.547 4.320 0.001 0.000 0.261 186 K C -0.379 176.196 176.600 -0.041 0.000 0.987 186 K CA -0.711 55.541 56.287 -0.059 0.000 0.916 186 K CB 0.721 33.195 32.500 -0.042 0.000 1.039 186 K HN -0.215 nan 8.250 nan 0.000 0.455 187 K N 1.733 122.110 120.400 -0.039 0.000 3.730 187 K HA -0.192 4.129 4.320 0.001 0.000 0.276 187 K C -0.753 175.842 176.600 -0.008 0.000 0.904 187 K CA 0.678 56.954 56.287 -0.019 0.000 0.741 187 K CB -1.963 30.534 32.500 -0.006 0.000 1.542 187 K HN 0.631 nan 8.250 nan 0.000 0.446 188 L N 1.624 122.836 121.223 -0.019 0.000 2.363 188 L HA 0.077 4.417 4.340 0.001 0.000 0.286 188 L C 1.502 178.379 176.870 0.011 0.000 1.106 188 L CA -0.210 54.624 54.840 -0.010 0.000 0.859 188 L CB 0.237 42.282 42.059 -0.023 0.000 1.223 188 L HN 0.383 nan 8.230 nan 0.000 0.446 189 T N -0.220 114.355 114.554 0.035 0.000 2.824 189 T HA 0.343 4.694 4.350 0.001 0.000 0.277 189 T C -1.781 172.954 174.700 0.060 0.000 0.975 189 T CA -1.828 60.306 62.100 0.057 0.000 0.966 189 T CB 1.232 70.156 68.868 0.095 0.000 1.054 189 T HN 0.173 nan 8.240 nan 0.000 0.533 190 P HA -0.015 nan 4.420 nan 0.000 0.216 190 P C 1.183 178.536 177.300 0.087 0.000 1.150 190 P CA 0.640 63.782 63.100 0.069 0.000 0.837 190 P CB -0.119 31.625 31.700 0.075 0.000 0.786 191 F N 0.204 120.156 119.950 0.003 0.000 2.113 191 F HA -0.156 4.371 4.527 0.000 0.000 0.297 191 F C 1.879 177.681 175.800 0.002 0.000 1.103 191 F CA 1.319 59.321 58.000 0.003 0.000 1.248 191 F CB -0.843 38.157 39.000 0.001 0.000 0.999 191 F HN -0.272 nan 8.300 nan 0.000 0.475 192 I N 1.078 121.543 120.570 -0.176 0.000 2.151 192 I HA -0.324 3.846 4.170 0.001 0.000 0.243 192 I C 2.587 178.561 176.117 -0.238 0.000 1.080 192 I CA 1.502 62.651 61.300 -0.251 0.000 1.339 192 I CB -1.476 36.498 38.000 -0.042 0.000 1.039 192 I HN 0.247 nan 8.210 nan 0.000 0.409 193 I N 0.256 120.750 120.570 -0.127 0.000 2.127 193 I HA -0.352 3.819 4.170 0.001 0.000 0.241 193 I C 2.642 178.687 176.117 -0.120 0.000 1.075 193 I CA 1.438 62.684 61.300 -0.090 0.000 1.334 193 I CB -0.447 37.532 38.000 -0.034 0.000 1.040 193 I HN 0.328 nan 8.210 nan 0.000 0.405 194 Q N 0.145 119.862 119.800 -0.139 0.000 2.170 194 Q HA -0.213 4.127 4.340 0.001 0.000 0.203 194 Q C 2.126 178.017 176.000 -0.181 0.000 0.976 194 Q CA 1.107 56.836 55.803 -0.123 0.000 0.858 194 Q CB -0.088 28.606 28.738 -0.073 0.000 0.907 194 Q HN 0.498 nan 8.270 nan 0.000 0.433 195 E N 0.688 120.690 120.200 -0.330 0.000 2.051 195 E HA -0.148 4.202 4.350 0.001 0.000 0.192 195 E C 1.724 178.222 176.600 -0.171 0.000 0.991 195 E CA 0.784 56.997 56.400 -0.311 0.000 0.799 195 E CB -0.134 29.276 29.700 -0.482 0.000 0.748 195 E HN 0.331 nan 8.360 nan 0.000 0.449 196 N N 0.960 119.570 118.700 -0.150 0.000 2.069 196 N HA -0.129 4.611 4.740 0.001 0.000 0.191 196 N C 2.089 177.560 175.510 -0.065 0.000 1.031 196 N CA 0.815 53.812 53.050 -0.089 0.000 0.852 196 N CB -0.470 37.977 38.487 -0.067 0.000 1.018 196 N HN 0.136 nan 8.380 nan 0.000 0.423 197 L N 0.381 121.566 121.223 -0.063 0.000 2.046 197 L HA -0.138 4.203 4.340 0.001 0.000 0.208 197 L C 1.658 178.506 176.870 -0.037 0.000 1.077 197 L CA 1.166 55.981 54.840 -0.040 0.000 0.747 197 L CB -0.443 41.597 42.059 -0.032 0.000 0.896 197 L HN 0.238 nan 8.230 nan 0.000 0.432 198 N N -0.342 118.328 118.700 -0.049 0.000 2.244 198 N HA -0.182 4.559 4.740 0.001 0.000 0.183 198 N C 1.695 177.185 175.510 -0.034 0.000 1.016 198 N CA 0.535 53.563 53.050 -0.036 0.000 0.866 198 N CB -0.000 38.464 38.487 -0.038 0.000 0.980 198 N HN 0.125 nan 8.380 nan 0.000 0.430 199 L N 0.842 122.039 121.223 -0.044 0.000 2.093 199 L HA 0.024 4.364 4.340 0.001 0.000 0.208 199 L C 2.021 178.873 176.870 -0.030 0.000 1.085 199 L CA 1.224 56.042 54.840 -0.037 0.000 0.755 199 L CB -0.616 41.417 42.059 -0.044 0.000 0.904 199 L HN 0.082 nan 8.230 nan 0.000 0.435 200 A N -0.411 122.391 122.820 -0.030 0.000 1.873 200 A HA -0.131 4.190 4.320 0.001 0.000 0.215 200 A C 2.244 179.813 177.584 -0.025 0.000 1.186 200 A CA 1.865 53.886 52.037 -0.027 0.000 0.616 200 A CB -0.885 18.101 19.000 -0.023 0.000 0.823 200 A HN 0.468 nan 8.150 nan 0.000 0.442 201 L N -0.186 121.024 121.223 -0.021 0.000 2.046 201 L HA -0.215 4.125 4.340 0.001 0.000 0.208 201 L C 2.336 179.197 176.870 -0.016 0.000 1.077 201 L CA 1.309 56.139 54.840 -0.016 0.000 0.747 201 L CB -0.633 41.420 42.059 -0.009 0.000 0.896 201 L HN 0.387 nan 8.230 nan 0.000 0.432 202 N N -0.536 118.154 118.700 -0.016 0.000 2.188 202 N HA -0.117 4.624 4.740 0.001 0.000 0.184 202 N C 2.031 177.531 175.510 -0.016 0.000 1.018 202 N CA 1.461 54.504 53.050 -0.013 0.000 0.858 202 N CB -0.173 38.308 38.487 -0.011 0.000 0.989 202 N HN 0.194 nan 8.380 nan 0.000 0.426 203 S N 0.931 116.618 115.700 -0.021 0.000 2.368 203 S HA -0.004 4.466 4.470 0.001 0.000 0.224 203 S C 2.125 176.706 174.600 -0.032 0.000 1.029 203 S CA 0.987 59.172 58.200 -0.024 0.000 0.988 203 S CB -0.258 62.926 63.200 -0.026 0.000 0.838 203 S HN 0.472 nan 8.310 nan 0.000 0.462 204 A N 1.209 124.006 122.820 -0.037 0.000 1.933 204 A HA -0.091 4.230 4.320 0.001 0.000 0.218 204 A C 2.287 179.840 177.584 -0.053 0.000 1.175 204 A CA 1.914 53.919 52.037 -0.054 0.000 0.628 204 A CB -1.016 17.949 19.000 -0.057 0.000 0.814 204 A HN 0.470 nan 8.150 nan 0.000 0.444 205 S N -0.267 115.413 115.700 -0.033 0.000 2.368 205 S HA -0.029 4.441 4.470 0.001 0.000 0.225 205 S C 2.134 176.724 174.600 -0.017 0.000 1.030 205 S CA 1.506 59.694 58.200 -0.019 0.000 0.999 205 S CB -0.470 62.727 63.200 -0.005 0.000 0.844 205 S HN 0.842 nan 8.310 nan 0.000 0.459 206 A N 1.514 124.323 122.820 -0.018 0.000 2.070 206 A HA 0.070 4.391 4.320 0.001 0.000 0.220 206 A C 1.990 179.560 177.584 -0.022 0.000 1.159 206 A CA 1.344 53.372 52.037 -0.016 0.000 0.656 206 A CB -0.821 18.170 19.000 -0.015 0.000 0.800 206 A HN 0.853 nan 8.150 nan 0.000 0.453 207 I N -5.632 114.917 120.570 -0.036 0.000 3.883 207 I HA 0.494 4.665 4.170 0.001 0.000 0.326 207 I C 1.120 177.206 176.117 -0.053 0.000 1.283 207 I CA 0.682 61.955 61.300 -0.044 0.000 1.161 207 I CB 0.224 38.190 38.000 -0.056 0.000 1.012 207 I HN 0.273 nan 8.210 nan 0.000 0.421 208 G N 0.825 109.596 108.800 -0.047 0.000 2.198 208 G HA2 -0.162 3.799 3.960 0.001 0.000 0.156 208 G HA3 -0.162 3.799 3.960 0.001 0.000 0.156 208 G C 0.088 174.938 174.900 -0.084 0.000 1.012 208 G CA -0.179 44.896 45.100 -0.041 0.000 0.692 208 G HN 0.410 nan 8.290 nan 0.000 0.492 209 C N 3.030 122.254 119.300 -0.127 0.000 2.539 209 C HA 0.606 5.066 4.460 0.001 0.000 0.392 209 C C 0.467 175.377 174.990 -0.134 0.000 1.269 209 C CA -0.860 58.011 59.018 -0.245 0.000 2.250 209 C CB 0.049 27.671 27.740 -0.196 0.000 2.584 209 C HN 0.475 nan 8.230 nan 0.000 0.589 210 H N 2.011 121.070 119.070 -0.018 0.000 2.872 210 H HA 0.284 4.840 4.556 0.001 0.000 0.273 210 H C 0.268 175.600 175.328 0.006 0.000 1.205 210 H CA -0.277 55.769 56.048 -0.002 0.000 1.342 210 H CB 0.298 30.064 29.762 0.008 0.000 1.469 210 H HN 0.463 nan 8.280 nan 0.000 0.487 211 V N 4.074 124.027 119.914 0.065 0.000 3.159 211 V HA -0.056 4.064 4.120 0.001 0.000 0.333 211 V C 1.636 177.754 176.094 0.041 0.000 1.424 211 V CA 0.114 62.436 62.300 0.037 0.000 1.125 211 V CB -0.326 31.499 31.823 0.004 0.000 1.075 211 V HN 0.577 nan 8.190 nan 0.000 0.482 212 V N -0.844 119.102 119.914 0.053 0.000 2.867 212 V HA -0.100 4.020 4.120 0.001 0.000 0.260 212 V C 1.575 177.690 176.094 0.035 0.000 1.099 212 V CA 2.124 64.447 62.300 0.039 0.000 1.122 212 V CB -1.067 30.779 31.823 0.038 0.000 0.708 212 V HN 0.744 nan 8.190 nan 0.000 0.490 213 N N 0.922 119.647 118.700 0.042 0.000 2.314 213 N HA 0.343 5.083 4.740 0.001 0.000 0.200 213 N C 0.199 175.730 175.510 0.034 0.000 1.135 213 N CA 0.437 53.510 53.050 0.037 0.000 0.835 213 N CB 1.330 39.844 38.487 0.045 0.000 0.989 213 N HN 0.663 nan 8.380 nan 0.000 0.478 214 I N -0.995 119.594 120.570 0.031 0.000 2.722 214 I HA 0.566 4.736 4.170 0.001 0.000 0.295 214 I C -1.194 174.935 176.117 0.020 0.000 1.161 214 I CA -0.790 60.527 61.300 0.027 0.000 1.032 214 I CB 2.111 40.131 38.000 0.033 0.000 1.244 214 I HN -0.124 nan 8.210 nan 0.000 0.421 215 G N 3.449 112.260 108.800 0.018 0.000 2.630 215 G HA2 0.578 4.538 3.960 0.001 0.000 0.296 215 G HA3 0.578 4.538 3.960 0.001 0.000 0.296 215 G C 0.514 175.421 174.900 0.011 0.000 1.285 215 G CA -0.196 44.912 45.100 0.013 0.000 0.958 215 G HN 0.954 nan 8.290 nan 0.000 0.479 216 A N 0.043 122.866 122.820 0.006 0.000 1.971 216 A HA -0.142 4.178 4.320 0.001 0.000 0.222 216 A C 2.055 179.644 177.584 0.008 0.000 1.182 216 A CA 2.570 54.609 52.037 0.002 0.000 0.649 216 A CB -0.500 18.496 19.000 -0.007 0.000 0.818 216 A HN 0.655 nan 8.150 nan 0.000 0.458 217 E N 0.518 120.725 120.200 0.011 0.000 2.118 217 E HA -0.161 4.190 4.350 0.001 0.000 0.195 217 E C 1.544 178.152 176.600 0.014 0.000 0.992 217 E CA 1.416 57.824 56.400 0.014 0.000 0.804 217 E CB -0.282 29.427 29.700 0.015 0.000 0.741 217 E HN 0.629 nan 8.360 nan 0.000 0.458 218 D N -0.075 120.334 120.400 0.015 0.000 2.178 218 D HA -0.080 4.561 4.640 0.001 0.000 0.202 218 D C 1.935 178.246 176.300 0.018 0.000 0.974 218 D CA 0.689 54.698 54.000 0.015 0.000 0.841 218 D CB 0.011 40.823 40.800 0.020 0.000 0.953 218 D HN 0.205 nan 8.370 nan 0.000 0.478 219 L N 0.184 121.420 121.223 0.021 0.000 2.095 219 L HA -0.008 4.332 4.340 0.001 0.000 0.204 219 L C 2.637 179.524 176.870 0.027 0.000 1.080 219 L CA 0.533 55.390 54.840 0.028 0.000 0.759 219 L CB -0.219 41.853 42.059 0.022 0.000 0.914 219 L HN -0.108 nan 8.230 nan 0.000 0.439 220 R N 0.339 120.851 120.500 0.020 0.000 2.120 220 R HA -0.134 4.206 4.340 0.001 0.000 0.234 220 R C 1.948 178.261 176.300 0.022 0.000 1.123 220 R CA 1.316 57.428 56.100 0.020 0.000 0.975 220 R CB -0.083 30.226 30.300 0.015 0.000 0.866 220 R HN 0.335 nan 8.270 nan 0.000 0.446 221 A N -0.502 122.329 122.820 0.017 0.000 2.251 221 A HA 0.220 4.540 4.320 0.001 0.000 0.209 221 A C 1.149 178.736 177.584 0.005 0.000 1.187 221 A CA 0.564 52.607 52.037 0.011 0.000 0.823 221 A CB -0.019 18.984 19.000 0.004 0.000 0.846 221 A HN 0.460 nan 8.150 nan 0.000 0.486 222 G N 0.440 109.253 108.800 0.021 0.000 2.273 222 G HA2 -0.303 3.657 3.960 0.001 0.000 0.280 222 G HA3 -0.303 3.657 3.960 0.001 0.000 0.280 222 G C -0.006 174.847 174.900 -0.079 0.000 1.047 222 G CA 0.501 45.623 45.100 0.037 0.000 0.869 222 G HN 0.633 nan 8.290 nan 0.000 0.502 223 K N 0.494 120.849 120.400 -0.075 0.000 2.361 223 K HA 0.182 4.503 4.320 0.001 0.000 0.283 223 K C -0.873 175.597 176.600 -0.216 0.000 1.078 223 K CA -0.939 55.270 56.287 -0.131 0.000 1.041 223 K CB 0.720 33.201 32.500 -0.032 0.000 0.932 223 K HN 0.130 nan 8.250 nan 0.000 0.462 224 P HA -0.260 nan 4.420 nan 0.000 0.212 224 P C 0.580 177.704 177.300 -0.293 0.000 1.128 224 P CA 1.634 64.228 63.100 -0.844 0.000 0.961 224 P CB 0.052 31.003 31.700 -1.248 0.000 0.782 225 H N -1.522 117.504 119.070 -0.074 0.000 2.390 225 H HA -0.115 4.442 4.556 0.001 0.000 0.298 225 H C 1.989 177.357 175.328 0.068 0.000 1.106 225 H CA 1.075 57.152 56.048 0.049 0.000 1.297 225 H CB -0.961 28.832 29.762 0.051 0.000 1.375 225 H HN 0.086 nan 8.280 nan 0.000 0.509 226 L N -0.419 120.893 121.223 0.150 0.000 2.044 226 L HA -0.137 4.203 4.340 0.001 0.000 0.205 226 L C 2.323 179.263 176.870 0.116 0.000 1.075 226 L CA 0.800 55.709 54.840 0.115 0.000 0.747 226 L CB -0.404 41.699 42.059 0.074 0.000 0.903 226 L HN 0.202 nan 8.230 nan 0.000 0.435 227 V N 0.342 120.327 119.914 0.118 0.000 2.295 227 V HA -0.287 3.834 4.120 0.001 0.000 0.246 227 V C 2.439 178.657 176.094 0.207 0.000 1.049 227 V CA 1.606 64.002 62.300 0.159 0.000 1.024 227 V CB -0.363 31.604 31.823 0.240 0.000 0.648 227 V HN 0.343 nan 8.190 nan 0.000 0.447 228 L N 0.246 121.632 121.223 0.271 0.000 2.141 228 L HA -0.067 4.273 4.340 0.001 0.000 0.209 228 L C 2.571 179.653 176.870 0.354 0.000 1.094 228 L CA 1.544 56.610 54.840 0.378 0.000 0.763 228 L CB -1.021 41.251 42.059 0.356 0.000 0.908 228 L HN 0.485 nan 8.230 nan 0.000 0.437 229 G N 0.032 108.986 108.800 0.256 0.000 2.394 229 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 229 G HA3 -0.241 3.720 3.960 0.001 0.000 0.215 229 G C 1.548 176.547 174.900 0.165 0.000 1.165 229 G CA 0.467 45.706 45.100 0.232 0.000 0.784 229 G HN 0.197 nan 8.290 nan 0.000 0.535 230 L N 0.470 121.756 121.223 0.105 0.000 2.056 230 L HA 0.195 4.535 4.340 0.001 0.000 0.207 230 L C 2.695 179.555 176.870 -0.017 0.000 1.078 230 L CA 1.217 56.072 54.840 0.024 0.000 0.749 230 L CB -0.457 41.614 42.059 0.021 0.000 0.901 230 L HN 0.171 nan 8.230 nan 0.000 0.433 231 L N -1.457 119.770 121.223 0.006 0.000 2.042 231 L HA -0.297 4.043 4.340 0.001 0.000 0.210 231 L C 2.506 179.241 176.870 -0.225 0.000 1.076 231 L CA 2.027 56.800 54.840 -0.111 0.000 0.749 231 L CB -0.837 41.156 42.059 -0.110 0.000 0.893 231 L HN 0.618 nan 8.230 nan 0.000 0.432 232 W N 1.188 122.283 121.300 -0.341 0.000 2.355 232 W HA -0.246 4.415 4.660 0.001 0.000 0.309 232 W C 2.298 178.656 176.519 -0.269 0.000 1.206 232 W CA 1.352 58.494 57.345 -0.339 0.000 1.284 232 W CB -0.174 29.280 29.460 -0.010 0.000 1.145 232 W HN 0.269 nan 8.180 nan 0.000 0.502 233 Q N 0.359 119.970 119.800 -0.316 0.000 2.135 233 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 233 Q C 2.163 177.882 176.000 -0.468 0.000 0.981 233 Q CA 2.163 57.672 55.803 -0.489 0.000 0.856 233 Q CB -0.369 28.167 28.738 -0.337 0.000 0.902 233 Q HN 0.462 nan 8.270 nan 0.000 0.425 234 I N -0.128 120.244 120.570 -0.330 0.000 2.406 234 I HA -0.209 3.962 4.170 0.001 0.000 0.249 234 I C 2.070 178.014 176.117 -0.287 0.000 1.122 234 I CA 0.739 61.886 61.300 -0.254 0.000 1.431 234 I CB -0.112 37.797 38.000 -0.151 0.000 1.087 234 I HN 0.154 nan 8.210 nan 0.000 0.424 235 I N 0.897 121.253 120.570 -0.358 0.000 2.202 235 I HA -0.274 3.896 4.170 0.001 0.000 0.242 235 I C 2.663 178.448 176.117 -0.553 0.000 1.091 235 I CA 1.284 62.386 61.300 -0.331 0.000 1.368 235 I CB -0.356 37.469 38.000 -0.291 0.000 1.058 235 I HN 0.169 nan 8.210 nan 0.000 0.410 236 K N 1.778 121.562 120.400 -1.027 0.000 2.009 236 K HA -0.215 4.106 4.320 0.001 0.000 0.210 236 K C 2.180 178.276 176.600 -0.839 0.000 1.049 236 K CA 1.779 57.275 56.287 -1.318 0.000 0.929 236 K CB -0.214 31.144 32.500 -1.903 0.000 0.714 236 K HN 0.214 nan 8.250 nan 0.000 0.440 237 I N 0.812 121.017 120.570 -0.607 0.000 2.145 237 I HA -0.269 3.902 4.170 0.001 0.000 0.244 237 I C 2.447 178.447 176.117 -0.196 0.000 1.075 237 I CA 1.716 62.811 61.300 -0.342 0.000 1.332 237 I CB -0.581 37.268 38.000 -0.251 0.000 1.033 237 I HN 0.464 nan 8.210 nan 0.000 0.410 238 G N 0.098 108.796 108.800 -0.170 0.000 2.448 238 G HA2 -0.121 3.840 3.960 0.001 0.000 0.218 238 G HA3 -0.121 3.840 3.960 0.001 0.000 0.218 238 G C 1.513 176.404 174.900 -0.015 0.000 1.135 238 G CA 0.129 45.198 45.100 -0.052 0.000 0.784 238 G HN 0.113 nan 8.290 nan 0.000 0.543 239 L N -0.021 121.150 121.223 -0.086 0.000 2.023 239 L HA 0.213 4.553 4.340 0.001 0.000 0.205 239 L C 2.522 179.460 176.870 0.113 0.000 1.073 239 L CA 1.045 55.875 54.840 -0.016 0.000 0.745 239 L CB -1.063 40.908 42.059 -0.147 0.000 0.900 239 L HN 0.132 nan 8.230 nan 0.000 0.435 240 F N -0.180 119.649 119.950 -0.202 0.000 2.234 240 F HA -0.069 4.459 4.527 0.001 0.000 0.299 240 F C 2.452 178.155 175.800 -0.162 0.000 1.087 240 F CA 0.511 58.391 58.000 -0.199 0.000 1.340 240 F CB -1.505 37.382 39.000 -0.190 0.000 1.031 240 F HN 0.087 nan 8.300 nan 0.000 0.500 241 A N 0.515 123.379 122.820 0.074 0.000 1.873 241 A HA -0.250 4.070 4.320 0.001 0.000 0.218 241 A C 2.051 179.635 177.584 0.000 0.000 1.193 241 A CA 2.285 54.333 52.037 0.018 0.000 0.629 241 A CB -1.030 17.973 19.000 0.004 0.000 0.826 241 A HN 0.295 nan 8.150 nan 0.000 0.447 242 D N 0.032 120.441 120.400 0.015 0.000 2.158 242 D HA -0.154 4.486 4.640 0.001 0.000 0.197 242 D C 1.737 178.047 176.300 0.016 0.000 0.995 242 D CA 1.403 55.424 54.000 0.035 0.000 0.846 242 D CB -0.475 40.371 40.800 0.076 0.000 0.941 242 D HN 0.591 nan 8.370 nan 0.000 0.456 243 I N 0.880 121.371 120.570 -0.133 0.000 2.394 243 I HA -0.189 3.982 4.170 0.001 0.000 0.251 243 I C 2.209 178.199 176.117 -0.211 0.000 1.136 243 I CA 0.956 62.018 61.300 -0.397 0.000 1.425 243 I CB -0.146 37.398 38.000 -0.761 0.000 1.079 243 I HN 0.011 nan 8.210 nan 0.000 0.425 244 E N 1.307 121.430 120.200 -0.129 0.000 2.021 244 E HA -0.032 4.318 4.350 0.001 0.000 0.191 244 E C 1.741 178.322 176.600 -0.031 0.000 0.971 244 E CA 1.121 57.474 56.400 -0.078 0.000 0.825 244 E CB -0.410 29.259 29.700 -0.053 0.000 0.788 244 E HN 0.349 nan 8.360 nan 0.000 0.460 245 L N 1.301 122.515 121.223 -0.014 0.000 2.858 245 L HA 0.463 4.804 4.340 0.001 0.000 0.243 245 L C 0.551 177.431 176.870 0.016 0.000 1.416 245 L CA 1.087 55.928 54.840 0.001 0.000 1.182 245 L CB -1.660 40.400 42.059 0.002 0.000 1.564 245 L HN 0.304 nan 8.230 nan 0.000 0.436 246 S N -1.138 114.577 115.700 0.025 0.000 2.467 246 S HA 0.871 5.341 4.470 0.001 0.000 0.320 246 S C 0.061 174.704 174.600 0.072 0.000 0.940 246 S CA 0.740 58.969 58.200 0.048 0.000 0.896 246 S CB 0.152 63.393 63.200 0.068 0.000 1.172 246 S HN 2.130 nan 8.310 nan 0.000 0.450 247 R N 0.707 121.235 120.500 0.047 0.000 4.008 247 R HA 0.919 5.260 4.340 0.001 0.000 0.089 247 R C 1.298 177.613 176.300 0.025 0.000 0.486 247 R CA 2.188 58.318 56.100 0.049 0.000 0.538 247 R CB -2.096 28.239 30.300 0.059 0.000 0.654 247 R HN 2.478 nan 8.270 nan 0.000 0.337 248 N N -1.775 116.937 118.700 0.020 0.000 3.013 248 N HA -0.287 4.454 4.740 0.001 0.000 0.183 248 N C 2.132 177.648 175.510 0.011 0.000 0.363 248 N CA 4.414 57.472 53.050 0.013 0.000 1.873 248 N CB -2.177 36.316 38.487 0.010 0.000 1.363 248 N HN 2.437 nan 8.380 nan 0.000 0.392 249 E N -0.376 119.830 120.200 0.009 0.000 2.153 249 E HA 0.478 4.829 4.350 0.001 0.000 0.194 249 E C 1.986 178.589 176.600 0.005 0.000 0.988 249 E CA 2.112 58.517 56.400 0.008 0.000 0.811 249 E CB -0.870 28.834 29.700 0.007 0.000 0.746 249 E HN 2.333 nan 8.360 nan 0.000 0.466 250 A N -0.208 122.616 122.820 0.006 0.000 2.671 250 A HA 0.644 4.964 4.320 0.001 0.000 0.306 250 A C 0.235 177.826 177.584 0.013 0.000 1.473 250 A CA 0.720 52.758 52.037 0.003 0.000 1.155 250 A CB -1.045 17.956 19.000 0.002 0.000 1.123 250 A HN 1.665 nan 8.150 nan 0.000 0.545 261 L N 1.684 122.913 121.223 0.010 0.000 2.129 261 L HA 0.353 4.694 4.340 0.001 0.000 0.212 261 L C 2.788 179.661 176.870 0.006 0.000 1.087 261 L CA 3.548 58.394 54.840 0.009 0.000 0.757 261 L CB -1.992 40.072 42.059 0.009 0.000 0.896 261 L HN 1.229 nan 8.230 nan 0.000 0.434 262 E N 0.045 120.248 120.200 0.005 0.000 2.085 262 E HA -0.170 4.180 4.350 0.001 0.000 0.194 262 E C 2.195 178.796 176.600 0.002 0.000 0.994 262 E CA 2.706 59.108 56.400 0.003 0.000 0.801 262 E CB -1.157 28.545 29.700 0.003 0.000 0.743 262 E HN 1.016 nan 8.360 nan 0.000 0.453 263 E N -0.178 120.025 120.200 0.004 0.000 2.107 263 E HA 0.216 4.567 4.350 0.001 0.000 0.191 263 E C 2.556 179.158 176.600 0.003 0.000 0.982 263 E CA 1.937 58.339 56.400 0.004 0.000 0.809 263 E CB -1.341 28.363 29.700 0.007 0.000 0.756 263 E HN 1.171 nan 8.360 nan 0.000 0.459 264 L N -0.299 120.928 121.223 0.006 0.000 2.191 264 L HA 0.299 4.640 4.340 0.001 0.000 0.212 264 L C 3.239 180.107 176.870 -0.005 0.000 1.103 264 L CA 3.548 58.392 54.840 0.006 0.000 0.769 264 L CB -1.970 40.097 42.059 0.012 0.000 0.908 264 L HN 0.756 nan 8.230 nan 0.000 0.438 265 M N 0.101 119.698 119.600 -0.005 0.000 2.229 265 M HA 0.148 4.629 4.480 0.001 0.000 0.264 265 M C 2.532 178.823 176.300 -0.017 0.000 1.063 265 M CA 2.449 57.741 55.300 -0.012 0.000 1.114 265 M CB -2.022 30.573 32.600 -0.007 0.000 1.387 265 M HN 0.806 nan 8.290 nan 0.000 0.420 266 K N -0.040 120.353 120.400 -0.011 0.000 2.522 266 K HA 0.575 4.895 4.320 0.001 0.000 0.194 266 K C 0.448 177.040 176.600 -0.014 0.000 1.026 266 K CA 0.410 56.691 56.287 -0.010 0.000 1.119 266 K CB -0.896 31.601 32.500 -0.004 0.000 0.856 266 K HN 0.698 nan 8.250 nan 0.000 0.513 267 L N 1.805 123.014 121.223 -0.022 0.000 2.289 267 L HA 0.341 4.681 4.340 0.001 0.000 0.285 267 L C 0.672 177.509 176.870 -0.056 0.000 1.049 267 L CA -0.548 54.275 54.840 -0.029 0.000 0.804 267 L CB 1.555 43.602 42.059 -0.021 0.000 1.195 267 L HN 0.329 nan 8.230 nan 0.000 0.428 268 S N 4.650 120.317 115.700 -0.056 0.000 2.573 268 S HA 0.244 4.714 4.470 0.001 0.000 0.277 268 S C -1.797 172.692 174.600 -0.184 0.000 1.346 268 S CA -0.602 57.545 58.200 -0.089 0.000 1.034 268 S CB 0.488 63.659 63.200 -0.048 0.000 0.879 268 S HN 0.634 nan 8.310 nan 0.000 0.528 269 P HA -0.150 nan 4.420 nan 0.000 0.216 269 P C 1.135 178.099 177.300 -0.561 0.000 1.157 269 P CA 1.674 64.412 63.100 -0.603 0.000 0.880 269 P CB -0.030 30.998 31.700 -1.121 0.000 0.791 270 E N -0.425 119.502 120.200 -0.456 0.000 2.077 270 E HA -0.187 4.164 4.350 0.001 0.000 0.193 270 E C 1.978 178.573 176.600 -0.009 0.000 0.989 270 E CA 1.221 57.527 56.400 -0.156 0.000 0.800 270 E CB -0.593 29.115 29.700 0.013 0.000 0.746 270 E HN 0.427 nan 8.360 nan 0.000 0.452 271 E N 0.188 120.367 120.200 -0.036 0.000 2.072 271 E HA -0.135 4.215 4.350 0.001 0.000 0.190 271 E C 1.895 178.511 176.600 0.026 0.000 0.982 271 E CA 0.467 56.871 56.400 0.007 0.000 0.803 271 E CB -0.070 29.628 29.700 -0.004 0.000 0.755 271 E HN 0.081 nan 8.360 nan 0.000 0.453 272 L N 0.928 122.129 121.223 -0.036 0.000 2.187 272 L HA -0.133 4.207 4.340 0.001 0.000 0.213 272 L C 1.905 178.815 176.870 0.067 0.000 1.100 272 L CA 1.316 56.144 54.840 -0.021 0.000 0.765 272 L CB -0.296 41.682 42.059 -0.136 0.000 0.904 272 L HN 0.119 nan 8.230 nan 0.000 0.437 273 L N -1.588 119.666 121.223 0.051 0.000 2.179 273 L HA -0.053 4.287 4.340 0.001 0.000 0.208 273 L C 2.142 179.355 176.870 0.572 0.000 1.096 273 L CA 1.182 56.173 54.840 0.251 0.000 0.779 273 L CB -0.606 41.527 42.059 0.123 0.000 0.922 273 L HN 0.303 nan 8.230 nan 0.000 0.443 274 L N -0.964 120.500 121.223 0.401 0.000 2.217 274 L HA -0.080 4.261 4.340 0.001 0.000 0.211 274 L C 2.618 179.643 176.870 0.259 0.000 1.107 274 L CA 1.393 56.405 54.840 0.288 0.000 0.783 274 L CB -0.507 41.563 42.059 0.019 0.000 0.919 274 L HN 0.163 nan 8.230 nan 0.000 0.442 275 R N -1.840 118.807 120.500 0.245 0.000 2.075 275 R HA -0.227 4.113 4.340 0.001 0.000 0.232 275 R C 2.169 178.660 176.300 0.319 0.000 1.126 275 R CA 1.842 58.075 56.100 0.221 0.000 0.963 275 R CB -0.557 29.843 30.300 0.166 0.000 0.858 275 R HN 0.559 nan 8.270 nan 0.000 0.435 276 W N 0.736 122.164 121.300 0.214 0.000 2.363 276 W HA -0.115 4.546 4.660 0.001 0.000 0.296 276 W C 1.848 178.629 176.519 0.437 0.000 1.212 276 W CA 1.723 59.235 57.345 0.278 0.000 1.260 276 W CB -0.263 29.438 29.460 0.402 0.000 1.131 276 W HN 0.130 nan 8.180 nan 0.000 0.530 277 A N 0.737 123.789 122.820 0.386 0.000 1.854 277 A HA -0.203 4.117 4.320 0.001 0.000 0.214 277 A C 1.920 179.612 177.584 0.179 0.000 1.192 277 A CA 1.783 53.938 52.037 0.197 0.000 0.611 277 A CB -1.117 18.189 19.000 0.510 0.000 0.832 277 A HN 0.372 nan 8.150 nan 0.000 0.442 278 N N -0.770 118.052 118.700 0.204 0.000 2.205 278 N HA -0.168 4.572 4.740 0.001 0.000 0.186 278 N C 1.411 176.984 175.510 0.105 0.000 1.015 278 N CA 1.537 54.671 53.050 0.140 0.000 0.862 278 N CB -0.629 37.925 38.487 0.112 0.000 0.986 278 N HN 0.586 nan 8.380 nan 0.000 0.429 279 F N 1.561 121.478 119.950 -0.056 0.000 2.046 279 F HA -0.222 4.305 4.527 0.001 0.000 0.297 279 F C 2.219 177.896 175.800 -0.206 0.000 1.123 279 F CA 1.839 59.743 58.000 -0.160 0.000 1.199 279 F CB -0.612 38.226 39.000 -0.270 0.000 0.972 279 F HN 0.122 nan 8.300 nan 0.000 0.474 280 H N -0.580 118.497 119.070 0.012 0.000 2.423 280 H HA -0.111 4.446 4.556 0.001 0.000 0.297 280 H C 2.001 177.273 175.328 -0.093 0.000 1.075 280 H CA 1.371 57.350 56.048 -0.114 0.000 1.342 280 H CB -0.271 29.427 29.762 -0.108 0.000 1.395 280 H HN 0.237 nan 8.280 nan 0.000 0.530 281 L N 1.084 122.364 121.223 0.095 0.000 2.042 281 L HA -0.189 4.152 4.340 0.001 0.000 0.210 281 L C 2.376 179.277 176.870 0.051 0.000 1.076 281 L CA 1.938 56.856 54.840 0.130 0.000 0.749 281 L CB -0.568 41.598 42.059 0.178 0.000 0.893 281 L HN 0.528 nan 8.230 nan 0.000 0.432 282 E N -2.300 117.871 120.200 -0.049 0.000 2.170 282 E HA -0.158 4.192 4.350 0.001 0.000 0.191 282 E C 1.528 178.043 176.600 -0.141 0.000 0.981 282 E CA 0.770 57.113 56.400 -0.094 0.000 0.830 282 E CB -0.391 29.243 29.700 -0.111 0.000 0.775 282 E HN 0.335 nan 8.360 nan 0.000 0.470 283 N N 1.150 119.711 118.700 -0.232 0.000 2.519 283 N HA -0.086 4.655 4.740 0.001 0.000 0.186 283 N C 1.202 176.657 175.510 -0.091 0.000 1.062 283 N CA 1.385 54.305 53.050 -0.217 0.000 0.910 283 N CB 0.111 38.399 38.487 -0.332 0.000 0.958 283 N HN 0.377 nan 8.380 nan 0.000 0.445 284 S N -2.323 113.347 115.700 -0.050 0.000 2.539 284 S HA 0.353 4.824 4.470 0.001 0.000 0.221 284 S C 1.279 175.836 174.600 -0.071 0.000 0.987 284 S CA 0.122 58.309 58.200 -0.021 0.000 0.929 284 S CB 0.459 63.688 63.200 0.047 0.000 0.832 284 S HN 0.280 nan 8.310 nan 0.000 0.492 285 G N 1.056 109.821 108.800 -0.058 0.000 2.153 285 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 285 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 285 G C -0.183 174.695 174.900 -0.036 0.000 0.994 285 G CA 0.214 45.281 45.100 -0.054 0.000 0.698 285 G HN 0.619 nan 8.290 nan 0.000 0.521 286 W N 0.530 121.678 121.300 -0.254 0.000 2.436 286 W HA 0.624 5.285 4.660 0.001 0.000 0.347 286 W C 0.337 176.800 176.519 -0.094 0.000 1.136 286 W CA -0.828 56.389 57.345 -0.212 0.000 1.286 286 W CB 0.910 30.190 29.460 -0.301 0.000 1.253 286 W HN 0.229 nan 8.180 nan 0.000 0.617 287 Q N 2.537 121.892 119.800 -0.742 0.000 2.417 287 Q HA 0.111 4.451 4.340 0.001 0.000 0.241 287 Q C 0.080 176.035 176.000 -0.075 0.000 1.008 287 Q CA 0.235 55.811 55.803 -0.379 0.000 0.901 287 Q CB 0.884 29.352 28.738 -0.451 0.000 1.259 287 Q HN 0.181 nan 8.270 nan 0.000 0.489 288 K N 0.961 121.338 120.400 -0.037 0.000 2.132 288 K HA 0.442 4.763 4.320 0.001 0.000 0.240 288 K C 0.052 176.673 176.600 0.034 0.000 1.036 288 K CA -0.326 55.979 56.287 0.030 0.000 0.888 288 K CB 0.364 32.865 32.500 0.002 0.000 1.071 288 K HN 0.647 nan 8.250 nan 0.000 0.502 289 I N -2.256 118.333 120.570 0.031 0.000 2.892 289 I HA 0.308 4.479 4.170 0.001 0.000 0.306 289 I C -0.442 175.626 176.117 -0.082 0.000 1.078 289 I CA -0.911 60.379 61.300 -0.015 0.000 1.032 289 I CB 2.236 40.229 38.000 -0.012 0.000 1.229 289 I HN 0.516 nan 8.210 nan 0.000 0.435 290 N N 1.508 120.141 118.700 -0.112 0.000 2.197 290 N HA 0.166 4.907 4.740 0.001 0.000 0.201 290 N C -0.886 174.501 175.510 -0.206 0.000 1.148 290 N CA -0.354 52.620 53.050 -0.126 0.000 0.883 290 N CB 0.351 38.795 38.487 -0.072 0.000 1.012 290 N HN 0.813 nan 8.380 nan 0.000 0.507 291 N N -1.050 117.481 118.700 -0.282 0.000 2.927 291 N HA 0.257 4.997 4.740 0.001 0.000 0.248 291 N C -1.737 173.542 175.510 -0.385 0.000 1.443 291 N CA -0.818 52.031 53.050 -0.335 0.000 0.870 291 N CB 0.508 38.928 38.487 -0.111 0.000 1.444 291 N HN -0.233 nan 8.380 nan 0.000 0.519 292 F N 0.200 120.205 119.950 0.092 0.000 2.848 292 F HA 0.506 5.034 4.527 0.001 0.000 0.321 292 F C 1.050 176.914 175.800 0.106 0.000 1.281 292 F CA -0.242 57.829 58.000 0.118 0.000 1.209 292 F CB -0.280 38.836 39.000 0.195 0.000 1.152 292 F HN 0.800 nan 8.300 nan 0.000 0.521 293 S N -0.858 114.950 115.700 0.180 0.000 5.328 293 S HA 0.326 4.797 4.470 0.001 0.000 0.141 293 S C 1.781 176.424 174.600 0.073 0.000 1.049 293 S CA 0.520 58.797 58.200 0.129 0.000 1.374 293 S CB -0.458 62.803 63.200 0.101 0.000 2.027 293 S HN 0.058 nan 8.310 nan 0.000 0.659 294 A N 1.837 124.683 122.820 0.044 0.000 1.929 294 A HA 0.078 4.398 4.320 0.001 0.000 0.216 294 A C 1.631 179.226 177.584 0.020 0.000 1.176 294 A CA 1.867 53.920 52.037 0.026 0.000 0.628 294 A CB -0.992 18.017 19.000 0.015 0.000 0.816 294 A HN 0.556 nan 8.150 nan 0.000 0.444 295 D N -0.297 120.109 120.400 0.011 0.000 2.269 295 D HA -0.053 4.588 4.640 0.001 0.000 0.208 295 D C 1.383 177.683 176.300 -0.001 0.000 0.963 295 D CA 1.180 55.184 54.000 0.007 0.000 0.864 295 D CB -0.071 40.719 40.800 -0.016 0.000 0.936 295 D HN 0.640 nan 8.370 nan 0.000 0.505 296 I N -2.634 117.915 120.570 -0.035 0.000 4.018 296 I HA 0.190 4.360 4.170 0.001 0.000 0.337 296 I C 1.329 177.400 176.117 -0.077 0.000 1.327 296 I CA -0.244 60.949 61.300 -0.178 0.000 1.100 296 I CB -0.139 37.578 38.000 -0.471 0.000 1.025 296 I HN -0.297 nan 8.210 nan 0.000 0.396 297 K N 1.809 122.212 120.400 0.004 0.000 2.286 297 K HA -0.192 4.129 4.320 0.001 0.000 0.203 297 K C 0.858 177.472 176.600 0.024 0.000 1.045 297 K CA 1.738 58.042 56.287 0.029 0.000 0.935 297 K CB -0.343 32.172 32.500 0.025 0.000 0.737 297 K HN 0.663 nan 8.250 nan 0.000 0.460 298 D N -1.517 118.893 120.400 0.015 0.000 2.369 298 D HA 0.057 4.697 4.640 0.001 0.000 0.211 298 D C 0.237 176.531 176.300 -0.011 0.000 1.077 298 D CA 0.127 54.128 54.000 0.002 0.000 0.842 298 D CB 0.493 41.294 40.800 0.002 0.000 0.947 298 D HN -0.086 nan 8.370 nan 0.000 0.509 299 S N -0.593 115.124 115.700 0.028 0.000 2.608 299 S HA -0.283 4.187 4.470 0.001 0.000 0.256 299 S C 1.311 175.952 174.600 0.069 0.000 1.270 299 S CA 1.367 59.626 58.200 0.099 0.000 1.465 299 S CB -1.332 61.926 63.200 0.095 0.000 1.833 299 S HN 0.466 nan 8.310 nan 0.000 0.641 300 K N 1.396 121.722 120.400 -0.123 0.000 2.103 300 K HA -0.040 4.281 4.320 0.001 0.000 0.207 300 K C 2.415 178.875 176.600 -0.234 0.000 1.048 300 K CA 1.495 57.563 56.287 -0.365 0.000 0.930 300 K CB -0.313 31.877 32.500 -0.516 0.000 0.716 300 K HN 0.600 nan 8.250 nan 0.000 0.444 301 A N 0.630 123.407 122.820 -0.072 0.000 1.872 301 A HA -0.130 4.191 4.320 0.001 0.000 0.214 301 A C 1.839 179.525 177.584 0.170 0.000 1.187 301 A CA 1.019 53.072 52.037 0.028 0.000 0.614 301 A CB -0.672 18.397 19.000 0.116 0.000 0.826 301 A HN 0.193 nan 8.150 nan 0.000 0.442 302 Y N -1.232 119.164 120.300 0.160 0.000 2.165 302 Y HA -0.198 4.352 4.550 0.001 0.000 0.286 302 Y C 2.158 178.125 175.900 0.112 0.000 1.155 302 Y CA 0.880 59.079 58.100 0.165 0.000 1.164 302 Y CB -1.026 37.524 38.460 0.151 0.000 0.978 302 Y HN 0.348 nan 8.280 nan 0.000 0.513 303 F N -0.404 119.651 119.950 0.174 0.000 2.095 303 F HA -0.241 4.286 4.527 0.001 0.000 0.298 303 F C 2.433 178.206 175.800 -0.045 0.000 1.104 303 F CA 2.043 60.074 58.000 0.052 0.000 1.232 303 F CB -0.853 38.183 39.000 0.060 0.000 0.987 303 F HN 0.160 nan 8.300 nan 0.000 0.475 304 H N -1.237 117.972 119.070 0.231 0.000 2.462 304 H HA -0.078 4.479 4.556 0.001 0.000 0.292 304 H C 2.354 177.738 175.328 0.094 0.000 1.049 304 H CA 1.088 57.195 56.048 0.098 0.000 1.334 304 H CB -0.113 29.658 29.762 0.014 0.000 1.404 304 H HN 0.207 nan 8.280 nan 0.000 0.544 305 L N 0.134 121.487 121.223 0.217 0.000 1.994 305 L HA -0.188 4.153 4.340 0.001 0.000 0.208 305 L C 1.802 178.690 176.870 0.031 0.000 1.071 305 L CA 1.293 56.194 54.840 0.101 0.000 0.745 305 L CB -0.261 41.905 42.059 0.179 0.000 0.892 305 L HN 0.321 nan 8.230 nan 0.000 0.431 306 L N -0.417 120.859 121.223 0.088 0.000 2.012 306 L HA -0.315 4.026 4.340 0.001 0.000 0.210 306 L C 2.384 179.283 176.870 0.049 0.000 1.073 306 L CA 1.944 56.816 54.840 0.054 0.000 0.748 306 L CB -0.970 41.120 42.059 0.051 0.000 0.891 306 L HN 0.475 nan 8.230 nan 0.000 0.431 307 N N -0.404 118.347 118.700 0.085 0.000 2.094 307 N HA -0.233 4.507 4.740 0.001 0.000 0.191 307 N C 1.859 177.401 175.510 0.053 0.000 1.023 307 N CA 1.244 54.339 53.050 0.074 0.000 0.857 307 N CB 0.156 38.688 38.487 0.075 0.000 1.013 307 N HN 0.424 nan 8.380 nan 0.000 0.426 308 Q N -0.036 119.787 119.800 0.039 0.000 2.269 308 Q HA 0.001 4.341 4.340 0.001 0.000 0.201 308 Q C 1.711 177.681 176.000 -0.050 0.000 0.946 308 Q CA 0.434 56.253 55.803 0.027 0.000 0.877 308 Q CB 0.054 28.833 28.738 0.069 0.000 0.963 308 Q HN 0.423 nan 8.270 nan 0.000 0.472 309 I N 0.911 121.406 120.570 -0.125 0.000 3.059 309 I HA -0.005 4.165 4.170 0.001 0.000 0.270 309 I C 0.795 176.906 176.117 -0.010 0.000 1.238 309 I CA -0.109 61.123 61.300 -0.113 0.000 1.478 309 I CB -0.481 37.455 38.000 -0.107 0.000 1.097 309 I HN -0.096 nan 8.210 nan 0.000 0.455 310 A N 1.395 124.221 122.820 0.008 0.000 2.483 310 A HA 0.300 4.621 4.320 0.001 0.000 0.238 310 A C -2.103 175.498 177.584 0.028 0.000 1.070 310 A CA -0.816 51.235 52.037 0.024 0.000 0.770 310 A CB -0.808 18.211 19.000 0.030 0.000 1.008 310 A HN 0.037 nan 8.150 nan 0.000 0.497 311 P HA 0.100 nan 4.420 nan 0.000 0.264 311 P C 0.057 177.374 177.300 0.028 0.000 1.183 311 P CA 0.377 63.493 63.100 0.026 0.000 0.763 311 P CB 0.468 32.181 31.700 0.021 0.000 0.807 312 K N 1.638 122.056 120.400 0.031 0.000 2.358 312 K HA 0.285 4.605 4.320 0.001 0.000 0.200 312 K C 1.304 177.919 176.600 0.025 0.000 1.030 312 K CA 0.619 56.924 56.287 0.031 0.000 1.097 312 K CB -0.264 32.259 32.500 0.038 0.000 0.862 312 K HN 0.665 nan 8.250 nan 0.000 0.534 313 G N 0.465 109.279 108.800 0.022 0.000 2.241 313 G HA2 -0.303 3.658 3.960 0.001 0.000 0.244 313 G HA3 -0.303 3.658 3.960 0.001 0.000 0.244 313 G C -0.260 174.651 174.900 0.017 0.000 0.998 313 G CA 0.078 45.188 45.100 0.018 0.000 0.621 313 G HN 0.372 nan 8.290 nan 0.000 0.519 314 Q N 0.805 120.617 119.800 0.021 0.000 2.423 314 Q HA 0.741 5.081 4.340 0.001 0.000 0.235 314 Q C 0.297 176.308 176.000 0.018 0.000 1.100 314 Q CA 0.432 56.247 55.803 0.020 0.000 0.908 314 Q CB 1.096 29.849 28.738 0.024 0.000 1.312 314 Q HN 0.517 nan 8.270 nan 0.000 0.497 315 K N 0.812 121.221 120.400 0.014 0.000 2.826 315 K HA 0.062 4.383 4.320 0.001 0.000 0.292 315 K C -0.060 176.546 176.600 0.009 0.000 0.946 315 K CA -0.622 55.672 56.287 0.012 0.000 0.717 315 K CB 0.591 33.098 32.500 0.012 0.000 1.366 315 K HN 0.424 nan 8.250 nan 0.000 0.357 316 E N -0.303 119.902 120.200 0.007 0.000 2.038 316 E HA -0.116 4.235 4.350 0.001 0.000 0.195 316 E C 0.564 177.167 176.600 0.005 0.000 1.000 316 E CA 1.637 58.040 56.400 0.005 0.000 0.803 316 E CB -0.043 29.660 29.700 0.004 0.000 0.750 316 E HN 0.596 nan 8.360 nan 0.000 0.448 317 G N 1.291 110.094 108.800 0.005 0.000 5.473 317 G HA2 0.046 4.006 3.960 0.001 0.000 0.206 317 G HA3 0.046 4.006 3.960 0.001 0.000 0.206 317 G C -1.174 173.730 174.900 0.005 0.000 0.904 317 G CA -0.615 44.488 45.100 0.005 0.000 0.697 317 G HN 0.108 nan 8.290 nan 0.000 0.279 318 E N 1.158 121.362 120.200 0.007 0.000 2.109 318 E HA 0.624 4.975 4.350 0.001 0.000 0.278 318 E C -2.727 173.879 176.600 0.010 0.000 0.954 318 E CA -2.110 54.295 56.400 0.008 0.000 0.779 318 E CB 1.852 31.557 29.700 0.008 0.000 1.093 318 E HN 0.090 nan 8.360 nan 0.000 0.401 319 P HA 0.088 nan 4.420 nan 0.000 0.274 319 P C -0.536 176.772 177.300 0.014 0.000 1.231 319 P CA -0.717 62.390 63.100 0.011 0.000 0.790 319 P CB 0.656 32.361 31.700 0.009 0.000 0.951 320 R N 1.846 122.355 120.500 0.015 0.000 2.734 320 R HA 0.282 4.622 4.340 0.001 0.000 0.266 320 R C -0.573 175.738 176.300 0.018 0.000 1.044 320 R CA 0.275 56.386 56.100 0.018 0.000 1.128 320 R CB -0.152 30.158 30.300 0.018 0.000 1.010 320 R HN 0.456 nan 8.270 nan 0.000 0.461 321 I N 3.300 123.883 120.570 0.021 0.000 2.497 321 I HA 0.179 4.350 4.170 0.001 0.000 0.284 321 I C -0.996 175.137 176.117 0.027 0.000 1.060 321 I CA -0.612 60.702 61.300 0.023 0.000 1.071 321 I CB 1.996 40.010 38.000 0.023 0.000 1.216 321 I HN 0.551 nan 8.210 nan 0.000 0.442 322 D N 6.820 127.236 120.400 0.027 0.000 2.193 322 D HA 0.465 5.105 4.640 0.001 0.000 0.244 322 D C -0.386 175.937 176.300 0.038 0.000 1.064 322 D CA -0.273 53.745 54.000 0.030 0.000 0.845 322 D CB 2.665 43.479 40.800 0.023 0.000 1.148 322 D HN 0.386 nan 8.370 nan 0.000 0.464 323 I N -0.080 120.520 120.570 0.051 0.000 2.488 323 I HA 0.329 4.499 4.170 0.001 0.000 0.299 323 I C 0.135 176.303 176.117 0.085 0.000 0.984 323 I CA -0.676 60.669 61.300 0.075 0.000 1.250 323 I CB 1.070 39.129 38.000 0.098 0.000 1.389 323 I HN 0.008 nan 8.210 nan 0.000 0.488 324 N N 5.745 124.510 118.700 0.108 0.000 2.411 324 N HA 0.156 4.896 4.740 0.001 0.000 0.259 324 N C 0.261 175.857 175.510 0.143 0.000 1.103 324 N CA -0.236 52.871 53.050 0.095 0.000 0.954 324 N CB 0.930 39.471 38.487 0.090 0.000 1.085 324 N HN 0.704 nan 8.380 nan 0.000 0.485 325 M N 0.817 120.416 119.600 -0.001 0.000 2.561 325 M HA -0.007 4.474 4.480 0.001 0.000 0.238 325 M C 0.709 176.841 176.300 -0.281 0.000 1.131 325 M CA 0.173 55.350 55.300 -0.206 0.000 1.046 325 M CB -1.170 31.257 32.600 -0.289 0.000 1.532 325 M HN 0.401 nan 8.290 nan 0.000 0.497 326 S N -0.515 115.128 115.700 -0.096 0.000 2.565 326 S HA 0.630 5.101 4.470 0.001 0.000 0.274 326 S C 1.125 175.728 174.600 0.004 0.000 1.309 326 S CA 0.308 58.472 58.200 -0.060 0.000 1.043 326 S CB 1.785 64.977 63.200 -0.013 0.000 0.939 326 S HN 0.582 nan 8.310 nan 0.000 0.504 327 G N 1.992 110.798 108.800 0.010 0.000 2.541 327 G HA2 -0.265 3.695 3.960 0.001 0.000 0.201 327 G HA3 -0.265 3.695 3.960 0.001 0.000 0.201 327 G C 0.534 175.453 174.900 0.033 0.000 1.026 327 G CA 0.119 45.291 45.100 0.120 0.000 0.687 327 G HN 0.810 nan 8.290 nan 0.000 0.492 328 F N 2.836 122.474 119.950 -0.520 0.000 2.192 328 F HA 0.045 4.572 4.527 0.001 0.000 0.301 328 F C 1.701 177.362 175.800 -0.231 0.000 1.079 328 F CA 2.103 59.727 58.000 -0.627 0.000 1.303 328 F CB 0.095 38.547 39.000 -0.913 0.000 1.024 328 F HN 0.226 nan 8.300 nan 0.000 0.494 329 N N 0.577 119.330 118.700 0.088 0.000 2.327 329 N HA -0.025 4.715 4.740 0.001 0.000 0.231 329 N C 1.004 176.528 175.510 0.024 0.000 1.130 329 N CA 0.091 53.188 53.050 0.078 0.000 0.845 329 N CB -0.002 38.541 38.487 0.093 0.000 1.073 329 N HN 0.379 nan 8.380 nan 0.000 0.496 330 E N 0.449 120.652 120.200 0.005 0.000 2.333 330 E HA -0.091 4.259 4.350 0.001 0.000 0.198 330 E C 0.600 177.204 176.600 0.007 0.000 1.007 330 E CA 0.487 56.895 56.400 0.015 0.000 0.845 330 E CB 0.133 29.852 29.700 0.031 0.000 0.766 330 E HN 0.295 nan 8.360 nan 0.000 0.507 331 T N 0.069 114.621 114.554 -0.003 0.000 12.788 331 T HA -0.268 4.082 4.350 0.001 0.000 0.415 331 T C 0.132 174.831 174.700 -0.002 0.000 1.469 331 T CA 1.879 63.980 62.100 0.001 0.000 2.411 331 T CB -1.110 67.763 68.868 0.009 0.000 2.796 331 T HN 0.300 nan 8.240 nan 0.000 0.707 332 D N 2.114 122.514 120.400 0.000 0.000 2.295 332 D HA 0.341 4.982 4.640 0.001 0.000 0.248 332 D C 0.838 177.135 176.300 -0.004 0.000 1.154 332 D CA -0.211 53.788 54.000 -0.001 0.000 0.857 332 D CB 0.690 41.490 40.800 0.000 0.000 1.117 332 D HN 0.165 nan 8.370 nan 0.000 0.468 333 D N 2.995 123.391 120.400 -0.007 0.000 2.133 333 D HA -0.179 4.461 4.640 0.001 0.000 0.195 333 D C 1.885 178.181 176.300 -0.007 0.000 0.997 333 D CA 0.814 54.809 54.000 -0.008 0.000 0.840 333 D CB 0.081 40.877 40.800 -0.006 0.000 0.947 333 D HN 0.445 nan 8.370 nan 0.000 0.452 334 L N 0.422 121.638 121.223 -0.011 0.000 2.141 334 L HA -0.109 4.232 4.340 0.001 0.000 0.209 334 L C 2.171 179.033 176.870 -0.014 0.000 1.094 334 L CA 1.148 55.978 54.840 -0.018 0.000 0.763 334 L CB 0.081 42.126 42.059 -0.022 0.000 0.908 334 L HN -0.090 nan 8.230 nan 0.000 0.437 335 K N -0.932 119.467 120.400 -0.003 0.000 2.296 335 K HA -0.134 4.187 4.320 0.001 0.000 0.200 335 K C 2.101 178.717 176.600 0.026 0.000 1.048 335 K CA 0.616 56.907 56.287 0.007 0.000 0.966 335 K CB 0.060 32.567 32.500 0.011 0.000 0.754 335 K HN 0.209 nan 8.250 nan 0.000 0.466 336 R N 0.550 121.068 120.500 0.030 0.000 2.127 336 R HA 0.023 4.363 4.340 0.001 0.000 0.217 336 R C 2.087 178.421 176.300 0.056 0.000 1.074 336 R CA 0.903 57.050 56.100 0.077 0.000 0.991 336 R CB 0.020 30.348 30.300 0.047 0.000 0.895 336 R HN 0.114 nan 8.270 nan 0.000 0.450 337 A N 0.570 123.389 122.820 -0.002 0.000 1.930 337 A HA -0.170 4.150 4.320 0.001 0.000 0.217 337 A C 1.930 179.460 177.584 -0.089 0.000 1.175 337 A CA 1.570 53.575 52.037 -0.054 0.000 0.627 337 A CB -0.385 18.584 19.000 -0.052 0.000 0.815 337 A HN 0.353 nan 8.150 nan 0.000 0.443 338 E N 0.664 120.833 120.200 -0.051 0.000 2.031 338 E HA -0.110 4.240 4.350 0.001 0.000 0.193 338 E C 2.186 178.762 176.600 -0.039 0.000 0.994 338 E CA 1.856 58.227 56.400 -0.049 0.000 0.800 338 E CB -0.452 29.234 29.700 -0.024 0.000 0.752 338 E HN 0.472 nan 8.360 nan 0.000 0.447 339 S N 0.561 116.268 115.700 0.011 0.000 2.359 339 S HA -0.177 4.293 4.470 0.001 0.000 0.224 339 S C 1.830 176.397 174.600 -0.056 0.000 1.035 339 S CA 1.467 59.706 58.200 0.064 0.000 1.018 339 S CB -0.392 62.927 63.200 0.200 0.000 0.876 339 S HN 0.373 nan 8.310 nan 0.000 0.448 340 M N 1.316 120.762 119.600 -0.257 0.000 2.108 340 M HA -0.038 4.442 4.480 0.001 0.000 0.261 340 M C 1.839 177.904 176.300 -0.390 0.000 1.066 340 M CA 1.622 56.478 55.300 -0.739 0.000 1.107 340 M CB -0.867 31.323 32.600 -0.683 0.000 1.356 340 M HN 0.308 nan 8.290 nan 0.000 0.406 341 L N -0.347 120.728 121.223 -0.246 0.000 2.217 341 L HA -0.187 4.153 4.340 0.001 0.000 0.211 341 L C 2.584 179.399 176.870 -0.093 0.000 1.107 341 L CA 0.952 55.685 54.840 -0.179 0.000 0.783 341 L CB -0.548 41.401 42.059 -0.184 0.000 0.919 341 L HN 0.469 nan 8.230 nan 0.000 0.442 342 Q N -0.448 119.307 119.800 -0.074 0.000 2.119 342 Q HA -0.217 4.123 4.340 0.001 0.000 0.201 342 Q C 2.146 178.137 176.000 -0.015 0.000 0.972 342 Q CA 1.182 56.969 55.803 -0.026 0.000 0.847 342 Q CB 0.222 28.958 28.738 -0.002 0.000 0.903 342 Q HN 0.454 nan 8.270 nan 0.000 0.433 343 Q N -0.342 119.434 119.800 -0.039 0.000 2.123 343 Q HA -0.023 4.317 4.340 0.001 0.000 0.199 343 Q C 1.967 177.963 176.000 -0.006 0.000 0.966 343 Q CA 1.247 57.042 55.803 -0.014 0.000 0.845 343 Q CB -0.335 28.387 28.738 -0.026 0.000 0.907 343 Q HN 0.450 nan 8.270 nan 0.000 0.439 344 A N 1.436 124.247 122.820 -0.016 0.000 1.972 344 A HA -0.202 4.118 4.320 0.001 0.000 0.219 344 A C 1.901 179.521 177.584 0.061 0.000 1.169 344 A CA 1.722 53.793 52.037 0.056 0.000 0.635 344 A CB -0.442 18.646 19.000 0.146 0.000 0.810 344 A HN 0.236 nan 8.150 nan 0.000 0.446 345 D N -0.150 120.271 120.400 0.036 0.000 2.178 345 D HA -0.114 4.527 4.640 0.001 0.000 0.201 345 D C 1.843 178.159 176.300 0.027 0.000 0.980 345 D CA 1.123 55.143 54.000 0.032 0.000 0.842 345 D CB -0.125 40.685 40.800 0.017 0.000 0.948 345 D HN 0.498 nan 8.370 nan 0.000 0.472 346 K N -0.394 120.021 120.400 0.025 0.000 2.147 346 K HA -0.116 4.205 4.320 0.001 0.000 0.205 346 K C 1.691 178.306 176.600 0.024 0.000 1.049 346 K CA 0.578 56.878 56.287 0.023 0.000 0.936 346 K CB 0.104 32.620 32.500 0.026 0.000 0.722 346 K HN 0.135 nan 8.250 nan 0.000 0.446 347 L N -0.520 120.721 121.223 0.031 0.000 2.554 347 L HA 0.119 4.460 4.340 0.001 0.000 0.226 347 L C 1.242 178.132 176.870 0.034 0.000 1.137 347 L CA 1.039 55.898 54.840 0.031 0.000 0.863 347 L CB -0.336 41.744 42.059 0.034 0.000 0.985 347 L HN 0.431 nan 8.230 nan 0.000 0.451 348 G N -1.913 106.909 108.800 0.037 0.000 2.136 348 G HA2 -0.280 3.680 3.960 0.001 0.000 0.242 348 G HA3 -0.280 3.680 3.960 0.001 0.000 0.242 348 G C 0.675 175.617 174.900 0.069 0.000 0.989 348 G CA 0.239 45.362 45.100 0.037 0.000 0.682 348 G HN 0.358 nan 8.290 nan 0.000 0.522 349 C N 0.233 119.587 119.300 0.091 0.000 2.778 349 C HA 0.417 4.877 4.460 0.001 0.000 0.294 349 C C 1.394 176.527 174.990 0.239 0.000 1.331 349 C CA -0.555 58.549 59.018 0.144 0.000 1.741 349 C CB -0.796 26.994 27.740 0.084 0.000 2.106 349 C HN 0.509 nan 8.230 nan 0.000 0.603 350 R N 2.314 122.914 120.500 0.167 0.000 2.893 350 R HA 0.180 4.521 4.340 0.001 0.000 0.243 350 R C -0.276 176.115 176.300 0.152 0.000 1.481 350 R CA 0.651 56.841 56.100 0.151 0.000 1.250 350 R CB -0.214 30.124 30.300 0.062 0.000 1.213 350 R HN 0.497 nan 8.270 nan 0.000 0.609 351 Q N 1.845 121.797 119.800 0.254 0.000 2.456 351 Q HA 0.255 4.596 4.340 0.001 0.000 0.284 351 Q C 0.048 176.217 176.000 0.282 0.000 1.061 351 Q CA -0.720 55.180 55.803 0.161 0.000 0.799 351 Q CB 1.275 30.095 28.738 0.137 0.000 1.445 351 Q HN 0.434 nan 8.270 nan 0.000 0.411 352 F N -1.903 118.170 119.950 0.205 0.000 2.574 352 F HA -0.340 4.188 4.527 0.001 0.000 0.630 352 F C 0.668 176.487 175.800 0.032 0.000 0.496 352 F CA 1.435 59.511 58.000 0.126 0.000 0.836 352 F CB -1.546 37.530 39.000 0.127 0.000 1.679 352 F HN 0.402 nan 8.300 nan 0.000 0.260 353 V N -1.657 118.320 119.914 0.106 0.000 2.769 353 V HA 0.911 5.031 4.120 0.001 0.000 0.312 353 V C 0.054 176.074 176.094 -0.124 0.000 1.061 353 V CA -0.043 62.214 62.300 -0.071 0.000 0.931 353 V CB 1.804 33.489 31.823 -0.230 0.000 1.010 353 V HN 0.481 nan 8.190 nan 0.000 0.433 354 T N 0.064 114.542 114.554 -0.127 0.000 2.949 354 T HA 0.639 4.989 4.350 0.001 0.000 0.287 354 T C -2.028 172.586 174.700 -0.145 0.000 1.034 354 T CA -2.019 59.998 62.100 -0.139 0.000 1.018 354 T CB 1.765 70.516 68.868 -0.194 0.000 1.135 354 T HN 0.449 nan 8.240 nan 0.000 0.532 355 P HA -0.123 nan 4.420 nan 0.000 0.216 355 P C 1.616 178.865 177.300 -0.086 0.000 1.154 355 P CA 1.867 64.905 63.100 -0.102 0.000 0.865 355 P CB -0.273 31.379 31.700 -0.081 0.000 0.789 356 A N -0.349 122.413 122.820 -0.098 0.000 1.933 356 A HA -0.202 4.119 4.320 0.001 0.000 0.218 356 A C 1.886 179.425 177.584 -0.076 0.000 1.175 356 A CA 1.932 53.918 52.037 -0.086 0.000 0.628 356 A CB -1.217 17.719 19.000 -0.106 0.000 0.814 356 A HN 0.125 nan 8.150 nan 0.000 0.444 357 D N -0.478 119.868 120.400 -0.090 0.000 2.277 357 D HA -0.026 4.615 4.640 0.001 0.000 0.208 357 D C 1.927 178.207 176.300 -0.033 0.000 0.962 357 D CA 0.919 54.879 54.000 -0.068 0.000 0.865 357 D CB -0.088 40.665 40.800 -0.078 0.000 0.939 357 D HN 0.267 nan 8.370 nan 0.000 0.510 358 V N 0.649 120.538 119.914 -0.041 0.000 2.407 358 V HA -0.137 3.984 4.120 0.001 0.000 0.245 358 V C 2.546 178.661 176.094 0.036 0.000 1.041 358 V CA 0.815 63.127 62.300 0.019 0.000 1.040 358 V CB -0.109 31.708 31.823 -0.009 0.000 0.671 358 V HN 0.038 nan 8.190 nan 0.000 0.455 359 V N 0.943 120.857 119.914 0.001 0.000 2.809 359 V HA -0.120 4.000 4.120 0.001 0.000 0.256 359 V C 2.320 178.415 176.094 0.002 0.000 1.080 359 V CA 1.836 64.137 62.300 0.002 0.000 1.102 359 V CB -0.480 31.335 31.823 -0.012 0.000 0.705 359 V HN 0.724 nan 8.190 nan 0.000 0.475 360 S N -0.058 115.639 115.700 -0.005 0.000 2.575 360 S HA 0.260 4.731 4.470 0.001 0.000 0.215 360 S C 1.642 176.247 174.600 0.010 0.000 0.966 360 S CA 0.474 58.670 58.200 -0.006 0.000 0.911 360 S CB 0.277 63.463 63.200 -0.023 0.000 0.780 360 S HN 1.049 nan 8.310 nan 0.000 0.514 361 G N 2.417 111.235 108.800 0.030 0.000 2.225 361 G HA2 -0.316 3.644 3.960 0.001 0.000 0.267 361 G HA3 -0.316 3.644 3.960 0.001 0.000 0.267 361 G C -0.046 174.885 174.900 0.051 0.000 1.024 361 G CA 0.133 45.266 45.100 0.054 0.000 0.784 361 G HN 0.647 nan 8.290 nan 0.000 0.507 362 N N 0.433 119.149 118.700 0.027 0.000 2.315 362 N HA 0.064 4.805 4.740 0.001 0.000 0.270 362 N C -0.481 175.047 175.510 0.031 0.000 1.329 362 N CA -0.411 52.639 53.050 0.001 0.000 0.860 362 N CB 0.961 39.426 38.487 -0.036 0.000 1.095 362 N HN 0.134 nan 8.380 nan 0.000 0.487 363 P HA -0.097 nan 4.420 nan 0.000 0.215 363 P C 1.251 178.571 177.300 0.033 0.000 1.157 363 P CA 1.227 64.368 63.100 0.068 0.000 0.859 363 P CB 0.285 32.022 31.700 0.060 0.000 0.786 364 K N -0.318 120.023 120.400 -0.097 0.000 2.001 364 K HA -0.119 4.201 4.320 0.001 0.000 0.208 364 K C 1.865 178.279 176.600 -0.309 0.000 1.048 364 K CA 1.334 57.438 56.287 -0.304 0.000 0.932 364 K CB -0.633 31.513 32.500 -0.590 0.000 0.715 364 K HN -0.110 nan 8.250 nan 0.000 0.437 365 L N 2.136 123.229 121.223 -0.218 0.000 2.083 365 L HA -0.128 4.212 4.340 0.001 0.000 0.209 365 L C 1.984 178.870 176.870 0.027 0.000 1.083 365 L CA 1.529 56.306 54.840 -0.106 0.000 0.752 365 L CB -1.289 40.732 42.059 -0.064 0.000 0.899 365 L HN 0.310 nan 8.230 nan 0.000 0.433 366 N N -0.432 118.319 118.700 0.085 0.000 2.331 366 N HA -0.134 4.606 4.740 0.001 0.000 0.180 366 N C 1.875 177.505 175.510 0.201 0.000 1.019 366 N CA 0.744 53.930 53.050 0.227 0.000 0.881 366 N CB 0.092 38.763 38.487 0.306 0.000 0.972 366 N HN 0.230 nan 8.380 nan 0.000 0.435 367 L N 1.219 122.520 121.223 0.129 0.000 2.056 367 L HA 0.019 4.359 4.340 0.001 0.000 0.207 367 L C 2.161 179.037 176.870 0.011 0.000 1.078 367 L CA 1.428 56.327 54.840 0.099 0.000 0.749 367 L CB -0.586 41.621 42.059 0.248 0.000 0.901 367 L HN 0.022 nan 8.230 nan 0.000 0.433 368 A N -0.797 121.983 122.820 -0.067 0.000 1.930 368 A HA -0.212 4.109 4.320 0.001 0.000 0.217 368 A C 2.220 179.646 177.584 -0.263 0.000 1.175 368 A CA 1.612 53.401 52.037 -0.414 0.000 0.627 368 A CB -1.134 17.198 19.000 -1.115 0.000 0.815 368 A HN 0.579 nan 8.150 nan 0.000 0.443 369 F N 0.891 120.772 119.950 -0.115 0.000 2.102 369 F HA -0.149 4.378 4.527 0.001 0.000 0.298 369 F C 2.168 177.963 175.800 -0.009 0.000 1.105 369 F CA 1.991 60.021 58.000 0.050 0.000 1.239 369 F CB -0.509 38.477 39.000 -0.024 0.000 0.991 369 F HN 0.019 nan 8.300 nan 0.000 0.474 370 V N 0.666 120.413 119.914 -0.278 0.000 2.358 370 V HA -0.252 3.869 4.120 0.001 0.000 0.246 370 V C 2.790 178.758 176.094 -0.211 0.000 1.047 370 V CA 1.713 63.815 62.300 -0.330 0.000 1.035 370 V CB -1.587 29.940 31.823 -0.493 0.000 0.658 370 V HN 0.496 nan 8.190 nan 0.000 0.452 371 A N -0.043 122.672 122.820 -0.176 0.000 1.972 371 A HA -0.273 4.047 4.320 0.001 0.000 0.219 371 A C 2.182 179.728 177.584 -0.064 0.000 1.169 371 A CA 2.038 54.001 52.037 -0.124 0.000 0.635 371 A CB -0.828 18.152 19.000 -0.032 0.000 0.810 371 A HN 0.639 nan 8.150 nan 0.000 0.446 372 N N -0.121 118.546 118.700 -0.055 0.000 2.244 372 N HA -0.057 4.683 4.740 0.001 0.000 0.183 372 N C 1.597 177.103 175.510 -0.007 0.000 1.016 372 N CA 0.925 54.004 53.050 0.049 0.000 0.866 372 N CB -0.106 38.493 38.487 0.187 0.000 0.980 372 N HN 0.519 nan 8.380 nan 0.000 0.430 373 L N -0.333 120.816 121.223 -0.124 0.000 2.217 373 L HA -0.070 4.270 4.340 0.001 0.000 0.211 373 L C 2.086 178.937 176.870 -0.032 0.000 1.107 373 L CA 0.478 55.280 54.840 -0.063 0.000 0.783 373 L CB -0.415 41.613 42.059 -0.052 0.000 0.919 373 L HN 0.150 nan 8.230 nan 0.000 0.442 374 F N 0.619 120.340 119.950 -0.381 0.000 2.074 374 F HA -0.049 4.479 4.527 0.001 0.000 0.293 374 F C 1.745 177.354 175.800 -0.318 0.000 1.116 374 F CA 0.724 58.300 58.000 -0.706 0.000 1.212 374 F CB -0.089 38.371 39.000 -0.900 0.000 0.998 374 F HN 0.031 nan 8.300 nan 0.000 0.471 375 N N 0.000 118.759 118.700 0.098 0.000 1.763 375 N HA 0.000 4.740 4.740 0.001 0.000 0.220 375 N CA 0.000 53.111 53.050 0.102 0.000 0.885 375 N CB 0.000 38.566 38.487 0.132 0.000 1.341 375 N HN 0.000 nan 8.380 nan 0.000 0.667