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 2r65_1_D DATA FIRST_RESID 160 DATA SEQUENCE INAEKPNVRF KDMAGNEEAK EEVVEIVDFL KYPERYANLG AKIPKGVLLV DATA SEQUENCE GPPGTGKTLL AKAVAGEAHV PFFSMGGSSF IEMFVGLGAS RVRDLFETAK DATA SEQUENCE KQAPSIIFID EIDAIGKXXX XXXXXXXNDE REQTLNQLLA EMDGFGSENA DATA SEQUENCE PVIVLAATNR PEILDPALMR PGRFDRQVLV DKPDFNGRVE ILKVHIKGVK DATA SEQUENCE LANDVNLQEV AKLTAGLAGA DLANIINEAA LLAGRNNQKE VRQQHLKEAV DATA SEQUENCE ERGIAGLEK 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 160 I HA 0.000 nan 4.170 nan 0.000 0.288 160 I C 0.000 176.146 176.117 0.048 0.000 1.063 160 I CA 0.000 61.318 61.300 0.030 0.000 1.566 160 I CB 0.000 38.020 38.000 0.033 0.000 1.214 161 N N 1.204 119.940 118.700 0.060 0.000 2.609 161 N HA 0.633 5.374 4.740 0.002 0.000 0.251 161 N C -0.822 174.681 175.510 -0.012 0.000 1.526 161 N CA 0.620 53.737 53.050 0.113 0.000 0.931 161 N CB 1.624 40.253 38.487 0.236 0.000 1.460 161 N HN 0.242 nan 8.380 nan 0.000 0.526 162 A N 0.514 123.238 122.820 -0.160 0.000 2.594 162 A HA 0.786 5.107 4.320 0.002 0.000 0.291 162 A C -1.328 176.108 177.584 -0.247 0.000 1.105 162 A CA -0.430 51.382 52.037 -0.375 0.000 0.694 162 A CB 2.663 21.536 19.000 -0.211 0.000 1.291 162 A HN 0.184 nan 8.150 nan 0.000 0.410 163 E N -0.173 119.876 120.200 -0.251 0.000 2.347 163 E HA 0.433 4.784 4.350 0.002 0.000 0.285 163 E C -1.767 174.793 176.600 -0.067 0.000 0.925 163 E CA -0.504 55.838 56.400 -0.096 0.000 0.779 163 E CB 1.315 31.018 29.700 0.005 0.000 1.233 163 E HN 0.405 nan 8.360 nan 0.000 0.414 164 K N 3.784 124.147 120.400 -0.062 0.000 2.526 164 K HA 0.303 4.624 4.320 0.002 0.000 0.214 164 K C -2.434 174.118 176.600 -0.081 0.000 1.088 164 K CA -1.491 54.767 56.287 -0.049 0.000 1.058 164 K CB 0.560 33.044 32.500 -0.028 0.000 1.653 164 K HN 0.235 nan 8.250 nan 0.000 0.521 165 P HA -0.059 nan 4.420 nan 0.000 0.262 165 P C 0.122 177.334 177.300 -0.147 0.000 1.199 165 P CA 0.074 63.048 63.100 -0.211 0.000 0.763 165 P CB 0.751 32.216 31.700 -0.392 0.000 0.790 166 N N 2.706 121.337 118.700 -0.116 0.000 2.364 166 N HA -0.076 4.665 4.740 0.002 0.000 0.183 166 N C 0.203 175.655 175.510 -0.098 0.000 1.022 166 N CA 0.450 53.452 53.050 -0.080 0.000 0.883 166 N CB -0.687 37.763 38.487 -0.061 0.000 0.965 166 N HN 0.143 nan 8.380 nan 0.000 0.438 167 V N 1.096 120.922 119.914 -0.146 0.000 2.953 167 V HA -0.040 4.081 4.120 0.002 0.000 0.304 167 V C 0.803 176.798 176.094 -0.164 0.000 1.138 167 V CA 0.441 62.640 62.300 -0.168 0.000 1.266 167 V CB -0.245 31.433 31.823 -0.242 0.000 0.923 167 V HN 0.409 nan 8.190 nan 0.000 0.505 168 R N 0.899 121.313 120.500 -0.144 0.000 2.817 168 R HA 0.469 4.810 4.340 0.002 0.000 0.268 168 R C 0.340 176.579 176.300 -0.101 0.000 1.027 168 R CA -0.723 55.313 56.100 -0.107 0.000 0.928 168 R CB 0.822 31.106 30.300 -0.027 0.000 1.228 168 R HN 0.408 nan 8.270 nan 0.000 0.469 169 F N 1.219 121.137 119.950 -0.054 0.000 2.161 169 F HA -0.202 4.326 4.527 0.002 0.000 0.300 169 F C 1.780 177.555 175.800 -0.040 0.000 1.089 169 F CA 2.016 59.992 58.000 -0.041 0.000 1.282 169 F CB 0.251 39.236 39.000 -0.024 0.000 1.010 169 F HN 0.444 nan 8.300 nan 0.000 0.485 170 K N -0.551 119.930 120.400 0.136 0.000 2.525 170 K HA -0.036 4.285 4.320 0.002 0.000 0.192 170 K C 0.657 177.255 176.600 -0.003 0.000 1.029 170 K CA 1.002 57.328 56.287 0.065 0.000 1.029 170 K CB -0.252 32.273 32.500 0.042 0.000 0.814 170 K HN 0.231 nan 8.250 nan 0.000 0.503 171 D N 1.054 121.433 120.400 -0.035 0.000 2.289 171 D HA -0.050 4.591 4.640 0.002 0.000 0.207 171 D C 0.406 176.662 176.300 -0.075 0.000 0.966 171 D CA 0.650 54.597 54.000 -0.088 0.000 0.868 171 D CB 0.193 40.929 40.800 -0.105 0.000 0.943 171 D HN 0.318 nan 8.370 nan 0.000 0.514 172 M N 1.357 120.940 119.600 -0.029 0.000 2.084 172 M HA 0.382 4.864 4.480 0.002 0.000 0.351 172 M C -0.998 175.316 176.300 0.023 0.000 1.240 172 M CA -0.320 54.981 55.300 0.001 0.000 1.083 172 M CB 1.208 33.814 32.600 0.011 0.000 1.593 172 M HN -0.218 nan 8.290 nan 0.000 0.463 173 A N 4.814 127.643 122.820 0.015 0.000 2.260 173 A HA 0.804 5.126 4.320 0.002 0.000 0.314 173 A C 0.430 178.032 177.584 0.029 0.000 1.257 173 A CA 0.309 52.356 52.037 0.018 0.000 0.871 173 A CB -0.101 18.901 19.000 0.002 0.000 1.166 173 A HN 1.403 nan 8.150 nan 0.000 0.522 174 G N 2.396 111.217 108.800 0.034 0.000 2.627 174 G HA2 -0.034 3.927 3.960 0.002 0.000 0.214 174 G HA3 -0.034 3.927 3.960 0.002 0.000 0.214 174 G C -0.026 174.904 174.900 0.050 0.000 1.331 174 G CA -0.188 44.935 45.100 0.038 0.000 0.891 174 G HN 1.781 nan 8.290 nan 0.000 0.539 175 N N -0.754 117.975 118.700 0.048 0.000 2.727 175 N HA -0.161 4.580 4.740 0.002 0.000 0.249 175 N C 1.022 176.570 175.510 0.063 0.000 1.048 175 N CA 1.655 54.738 53.050 0.056 0.000 0.714 175 N CB -0.697 37.826 38.487 0.061 0.000 0.959 175 N HN 0.732 nan 8.380 nan 0.000 0.544 176 E N 1.111 121.339 120.200 0.048 0.000 2.085 176 E HA -0.193 4.159 4.350 0.002 0.000 0.194 176 E C 2.032 178.652 176.600 0.032 0.000 0.994 176 E CA 1.713 58.135 56.400 0.036 0.000 0.801 176 E CB -0.032 29.681 29.700 0.023 0.000 0.743 176 E HN 0.655 nan 8.360 nan 0.000 0.453 177 E N 0.767 120.988 120.200 0.036 0.000 2.150 177 E HA -0.104 4.247 4.350 0.002 0.000 0.193 177 E C 1.797 178.426 176.600 0.049 0.000 0.985 177 E CA 1.442 57.864 56.400 0.036 0.000 0.814 177 E CB -0.454 29.266 29.700 0.033 0.000 0.752 177 E HN 0.178 nan 8.360 nan 0.000 0.466 178 A N 1.098 123.954 122.820 0.060 0.000 2.119 178 A HA -0.023 4.299 4.320 0.002 0.000 0.217 178 A C 2.117 179.767 177.584 0.109 0.000 1.153 178 A CA 1.008 53.092 52.037 0.077 0.000 0.692 178 A CB -0.277 18.768 19.000 0.074 0.000 0.799 178 A HN 0.181 nan 8.150 nan 0.000 0.458 179 K N -0.151 120.311 120.400 0.103 0.000 2.076 179 K HA -0.089 4.233 4.320 0.002 0.000 0.204 179 K C 1.830 178.447 176.600 0.028 0.000 1.051 179 K CA 1.346 57.705 56.287 0.119 0.000 0.949 179 K CB -0.088 32.452 32.500 0.065 0.000 0.726 179 K HN 0.651 nan 8.250 nan 0.000 0.443 180 E N 1.191 121.398 120.200 0.012 0.000 2.038 180 E HA -0.212 4.140 4.350 0.002 0.000 0.195 180 E C 1.591 178.224 176.600 0.054 0.000 1.000 180 E CA 1.173 57.581 56.400 0.013 0.000 0.803 180 E CB -0.129 29.581 29.700 0.018 0.000 0.750 180 E HN 0.282 nan 8.360 nan 0.000 0.448 181 E N 0.378 120.617 120.200 0.066 0.000 2.501 181 E HA -0.139 4.213 4.350 0.002 0.000 0.203 181 E C 1.503 178.157 176.600 0.090 0.000 1.072 181 E CA 1.058 57.502 56.400 0.073 0.000 0.885 181 E CB 0.121 29.860 29.700 0.066 0.000 0.813 181 E HN 0.322 nan 8.360 nan 0.000 0.556 182 V N -5.107 114.882 119.914 0.124 0.000 3.426 182 V HA 0.112 4.234 4.120 0.002 0.000 0.279 182 V C 1.598 177.824 176.094 0.220 0.000 1.544 182 V CA 0.012 62.412 62.300 0.167 0.000 1.017 182 V CB 0.347 32.295 31.823 0.209 0.000 0.821 182 V HN 0.047 nan 8.190 nan 0.000 0.432 183 V N 1.167 121.169 119.914 0.147 0.000 2.392 183 V HA -0.263 3.859 4.120 0.002 0.000 0.249 183 V C 2.455 178.656 176.094 0.178 0.000 1.059 183 V CA 3.084 65.428 62.300 0.073 0.000 1.051 183 V CB 0.030 31.793 31.823 -0.101 0.000 0.658 183 V HN 0.810 nan 8.190 nan 0.000 0.455 184 E N -0.170 120.154 120.200 0.206 0.000 2.082 184 E HA -0.319 4.033 4.350 0.002 0.000 0.215 184 E C 2.018 178.940 176.600 0.536 0.000 1.048 184 E CA 2.837 59.463 56.400 0.376 0.000 0.869 184 E CB -0.392 29.500 29.700 0.320 0.000 0.773 184 E HN 0.702 nan 8.360 nan 0.000 0.466 185 I N 0.582 121.280 120.570 0.212 0.000 2.399 185 I HA -0.298 3.874 4.170 0.002 0.000 0.254 185 I C 2.261 178.533 176.117 0.258 0.000 1.146 185 I CA 0.825 62.133 61.300 0.013 0.000 1.412 185 I CB -0.167 37.794 38.000 -0.064 0.000 1.076 185 I HN 0.112 nan 8.210 nan 0.000 0.432 186 V N -0.518 119.576 119.914 0.300 0.000 2.379 186 V HA -0.213 3.908 4.120 0.002 0.000 0.245 186 V C 1.989 178.273 176.094 0.316 0.000 1.044 186 V CA 1.591 64.056 62.300 0.275 0.000 1.036 186 V CB -0.730 31.261 31.823 0.280 0.000 0.664 186 V HN 0.315 nan 8.190 nan 0.000 0.453 187 D N 0.157 120.777 120.400 0.366 0.000 2.271 187 D HA -0.145 4.497 4.640 0.002 0.000 0.207 187 D C 1.864 178.331 176.300 0.279 0.000 0.983 187 D CA 1.426 55.630 54.000 0.339 0.000 0.878 187 D CB -0.211 40.735 40.800 0.243 0.000 0.920 187 D HN 0.520 nan 8.370 nan 0.000 0.479 188 F N -0.118 119.865 119.950 0.056 0.000 2.104 188 F HA -0.006 4.522 4.527 0.002 0.000 0.288 188 F C 2.345 178.155 175.800 0.017 0.000 1.107 188 F CA 0.178 58.116 58.000 -0.104 0.000 1.208 188 F CB -0.563 38.303 39.000 -0.222 0.000 1.033 188 F HN -0.144 nan 8.300 nan 0.000 0.478 189 L N 0.361 121.732 121.223 0.246 0.000 2.043 189 L HA -0.267 4.075 4.340 0.002 0.000 0.212 189 L C 2.243 179.169 176.870 0.093 0.000 1.075 189 L CA 1.746 56.673 54.840 0.144 0.000 0.752 189 L CB -0.741 41.392 42.059 0.123 0.000 0.891 189 L HN 0.084 nan 8.230 nan 0.000 0.432 190 K N -1.204 119.246 120.400 0.085 0.000 2.116 190 K HA -0.042 4.279 4.320 0.002 0.000 0.203 190 K C -0.126 176.301 176.600 -0.289 0.000 1.052 190 K CA 0.784 57.010 56.287 -0.101 0.000 0.952 190 K CB 0.247 32.692 32.500 -0.091 0.000 0.729 190 K HN 0.180 nan 8.250 nan 0.000 0.446 191 Y N 0.267 120.648 120.300 0.134 0.000 2.748 191 Y HA 0.227 4.779 4.550 0.002 0.000 0.359 191 Y C -2.053 173.965 175.900 0.198 0.000 1.030 191 Y CA -2.072 56.110 58.100 0.137 0.000 1.169 191 Y CB 1.466 39.997 38.460 0.117 0.000 1.127 191 Y HN 0.127 nan 8.280 nan 0.000 0.644 192 P HA -0.016 nan 4.420 nan 0.000 0.230 192 P C 0.602 178.038 177.300 0.226 0.000 1.168 192 P CA 0.964 64.194 63.100 0.217 0.000 0.793 192 P CB 0.690 32.469 31.700 0.132 0.000 0.851 193 E N 0.716 121.026 120.200 0.183 0.000 2.051 193 E HA -0.095 4.256 4.350 0.002 0.000 0.192 193 E C 2.108 178.771 176.600 0.105 0.000 0.991 193 E CA 1.009 57.485 56.400 0.128 0.000 0.799 193 E CB -0.812 28.950 29.700 0.102 0.000 0.748 193 E HN 0.170 nan 8.360 nan 0.000 0.449 194 R N -0.516 120.041 120.500 0.094 0.000 2.332 194 R HA -0.178 4.163 4.340 0.002 0.000 0.239 194 R C 0.980 177.104 176.300 -0.292 0.000 1.160 194 R CA 1.204 57.237 56.100 -0.111 0.000 1.020 194 R CB -0.159 30.009 30.300 -0.221 0.000 0.859 194 R HN 0.353 nan 8.270 nan 0.000 0.478 195 Y N -2.445 117.832 120.300 -0.038 0.000 2.526 195 Y HA 0.286 4.837 4.550 0.002 0.000 0.265 195 Y C 2.040 177.938 175.900 -0.004 0.000 1.092 195 Y CA 0.137 58.210 58.100 -0.046 0.000 1.277 195 Y CB 0.026 38.438 38.460 -0.079 0.000 1.228 195 Y HN -0.038 nan 8.280 nan 0.000 0.507 196 A N 0.717 123.642 122.820 0.175 0.000 1.854 196 A HA -0.186 4.136 4.320 0.002 0.000 0.214 196 A C 2.011 179.632 177.584 0.061 0.000 1.192 196 A CA 1.809 53.910 52.037 0.107 0.000 0.611 196 A CB -0.869 18.189 19.000 0.097 0.000 0.832 196 A HN 0.430 nan 8.150 nan 0.000 0.442 197 N N -0.027 118.699 118.700 0.043 0.000 2.111 197 N HA -0.192 4.549 4.740 0.002 0.000 0.197 197 N C 1.126 176.638 175.510 0.003 0.000 1.011 197 N CA 1.991 55.049 53.050 0.014 0.000 0.880 197 N CB -0.444 38.041 38.487 -0.004 0.000 1.031 197 N HN 0.294 nan 8.380 nan 0.000 0.444 198 L N -0.765 120.456 121.223 -0.003 0.000 2.558 198 L HA 0.308 4.649 4.340 0.002 0.000 0.225 198 L C 1.504 178.385 176.870 0.017 0.000 1.128 198 L CA 0.806 55.639 54.840 -0.011 0.000 0.868 198 L CB -0.525 41.504 42.059 -0.050 0.000 1.006 198 L HN 0.363 nan 8.230 nan 0.000 0.454 199 G N -0.382 108.441 108.800 0.038 0.000 2.176 199 G HA2 -0.213 3.749 3.960 0.002 0.000 0.252 199 G HA3 -0.213 3.749 3.960 0.002 0.000 0.252 199 G C 0.379 175.316 174.900 0.061 0.000 1.024 199 G CA 0.152 45.279 45.100 0.045 0.000 0.755 199 G HN 0.610 nan 8.290 nan 0.000 0.507 200 A N 0.188 123.064 122.820 0.094 0.000 2.260 200 A HA 0.674 4.995 4.320 0.002 0.000 0.312 200 A C 0.577 178.242 177.584 0.136 0.000 1.321 200 A CA -0.087 52.022 52.037 0.120 0.000 0.928 200 A CB 0.464 19.562 19.000 0.164 0.000 1.158 200 A HN 0.499 nan 8.150 nan 0.000 0.542 201 K N 3.446 123.903 120.400 0.094 0.000 2.436 201 K HA 0.207 4.528 4.320 0.002 0.000 0.282 201 K C 0.010 176.664 176.600 0.090 0.000 1.044 201 K CA 0.042 56.373 56.287 0.074 0.000 1.028 201 K CB -0.015 32.510 32.500 0.042 0.000 0.919 201 K HN 0.742 nan 8.250 nan 0.000 0.474 202 I N 2.657 123.280 120.570 0.088 0.000 2.499 202 I HA 0.444 4.616 4.170 0.002 0.000 0.296 202 I C -2.106 174.006 176.117 -0.009 0.000 0.992 202 I CA -2.569 58.800 61.300 0.114 0.000 1.297 202 I CB 1.079 39.206 38.000 0.211 0.000 1.410 202 I HN 0.488 nan 8.210 nan 0.000 0.507 203 P HA 0.039 nan 4.420 nan 0.000 0.264 203 P C -0.701 176.472 177.300 -0.211 0.000 1.183 203 P CA -0.021 62.975 63.100 -0.172 0.000 0.763 203 P CB 0.395 31.947 31.700 -0.246 0.000 0.807 204 K N 1.453 121.729 120.400 -0.207 0.000 2.414 204 K HA 0.470 4.792 4.320 0.002 0.000 0.204 204 K C 0.380 176.798 176.600 -0.304 0.000 1.026 204 K CA -0.559 55.596 56.287 -0.220 0.000 1.108 204 K CB 0.554 32.936 32.500 -0.197 0.000 0.855 204 K HN 0.511 nan 8.250 nan 0.000 0.517 205 G N 0.960 109.554 108.800 -0.344 0.000 2.682 205 G HA2 0.352 4.313 3.960 0.002 0.000 0.300 205 G HA3 0.352 4.313 3.960 0.002 0.000 0.300 205 G C -1.381 173.439 174.900 -0.132 0.000 1.396 205 G CA -0.604 44.251 45.100 -0.410 0.000 1.104 205 G HN -0.013 nan 8.290 nan 0.000 0.587 206 V N 2.134 122.102 119.914 0.090 0.000 2.612 206 V HA 0.665 4.786 4.120 0.002 0.000 0.301 206 V C 0.171 176.469 176.094 0.340 0.000 1.046 206 V CA -1.002 61.402 62.300 0.172 0.000 0.946 206 V CB 1.749 33.621 31.823 0.081 0.000 1.003 206 V HN 0.762 nan 8.190 nan 0.000 0.459 207 L N 4.305 125.678 121.223 0.250 0.000 2.292 207 L HA 0.541 4.882 4.340 0.002 0.000 0.284 207 L C -0.653 176.274 176.870 0.095 0.000 1.065 207 L CA 0.111 55.026 54.840 0.125 0.000 0.806 207 L CB 0.961 43.061 42.059 0.068 0.000 1.175 207 L HN 0.576 nan 8.230 nan 0.000 0.431 208 L N 6.316 127.590 121.223 0.086 0.000 2.301 208 L HA 0.484 4.825 4.340 0.002 0.000 0.278 208 L C -0.708 176.199 176.870 0.062 0.000 1.022 208 L CA -0.404 54.490 54.840 0.091 0.000 0.854 208 L CB 1.636 43.778 42.059 0.139 0.000 1.226 208 L HN 0.424 nan 8.230 nan 0.000 0.429 209 V N 3.574 123.514 119.914 0.044 0.000 2.459 209 V HA 1.018 5.140 4.120 0.002 0.000 0.295 209 V C -0.005 176.107 176.094 0.030 0.000 1.029 209 V CA 0.218 62.533 62.300 0.026 0.000 0.874 209 V CB 1.343 33.173 31.823 0.012 0.000 0.985 209 V HN 0.749 nan 8.190 nan 0.000 0.438 210 G N 6.085 114.900 108.800 0.026 0.000 2.338 210 G HA2 0.404 4.365 3.960 0.002 0.000 0.295 210 G HA3 0.404 4.365 3.960 0.002 0.000 0.295 210 G C -3.520 171.393 174.900 0.022 0.000 1.461 210 G CA -0.617 44.498 45.100 0.026 0.000 0.817 210 G HN 0.644 nan 8.290 nan 0.000 0.556 211 P HA 0.270 nan 4.420 nan 0.000 0.269 211 P C -2.670 174.641 177.300 0.019 0.000 1.209 211 P CA -0.918 62.191 63.100 0.016 0.000 0.776 211 P CB 0.036 31.744 31.700 0.014 0.000 0.876 212 P HA 0.042 nan 4.420 nan 0.000 0.263 212 P C 1.119 178.428 177.300 0.014 0.000 1.195 212 P CA 1.320 64.431 63.100 0.018 0.000 0.762 212 P CB -0.243 31.464 31.700 0.012 0.000 0.799 213 G N 2.414 111.225 108.800 0.018 0.000 2.195 213 G HA2 -0.322 3.639 3.960 0.002 0.000 0.246 213 G HA3 -0.322 3.639 3.960 0.002 0.000 0.246 213 G C 1.285 176.192 174.900 0.011 0.000 0.984 213 G CA 0.508 45.613 45.100 0.008 0.000 0.633 213 G HN 0.551 nan 8.290 nan 0.000 0.525 214 T N 0.211 114.777 114.554 0.019 0.000 2.849 214 T HA 0.259 4.611 4.350 0.002 0.000 0.270 214 T C 2.061 176.776 174.700 0.024 0.000 1.066 214 T CA 3.018 65.132 62.100 0.023 0.000 1.130 214 T CB -0.622 68.263 68.868 0.028 0.000 0.864 214 T HN 2.372 nan 8.240 nan 0.000 0.481 215 G N 0.810 109.625 108.800 0.024 0.000 2.215 215 G HA2 -0.168 3.793 3.960 0.002 0.000 0.198 215 G HA3 -0.168 3.793 3.960 0.002 0.000 0.198 215 G C 0.546 175.449 174.900 0.004 0.000 1.047 215 G CA 0.412 45.519 45.100 0.012 0.000 0.747 215 G HN 0.540 nan 8.290 nan 0.000 0.495 216 K N -0.431 119.989 120.400 0.034 0.000 1.984 216 K HA -0.037 4.285 4.320 0.002 0.000 0.209 216 K C 2.561 179.144 176.600 -0.028 0.000 1.046 216 K CA 1.837 58.154 56.287 0.049 0.000 0.934 216 K CB -0.439 32.138 32.500 0.128 0.000 0.717 216 K HN 0.250 nan 8.250 nan 0.000 0.438 217 T N 2.229 116.784 114.554 0.002 0.000 2.760 217 T HA -0.176 4.175 4.350 0.002 0.000 0.269 217 T C 1.750 176.282 174.700 -0.280 0.000 1.047 217 T CA 1.267 63.241 62.100 -0.210 0.000 1.139 217 T CB -0.241 68.645 68.868 0.031 0.000 0.855 217 T HN 0.083 nan 8.240 nan 0.000 0.471 218 L N 0.581 121.705 121.223 -0.165 0.000 2.005 218 L HA 0.110 4.451 4.340 0.002 0.000 0.207 218 L C 2.191 178.914 176.870 -0.245 0.000 1.072 218 L CA 1.399 56.124 54.840 -0.191 0.000 0.744 218 L CB -0.838 41.159 42.059 -0.105 0.000 0.895 218 L HN 0.151 nan 8.230 nan 0.000 0.433 219 L N 0.142 121.258 121.223 -0.179 0.000 2.012 219 L HA -0.146 4.196 4.340 0.002 0.000 0.210 219 L C 2.560 179.301 176.870 -0.216 0.000 1.073 219 L CA 2.139 56.866 54.840 -0.188 0.000 0.748 219 L CB -1.249 40.771 42.059 -0.064 0.000 0.891 219 L HN 0.328 nan 8.230 nan 0.000 0.431 220 A N -0.705 121.995 122.820 -0.200 0.000 1.927 220 A HA -0.309 4.012 4.320 0.002 0.000 0.220 220 A C 2.357 179.899 177.584 -0.069 0.000 1.185 220 A CA 2.449 54.391 52.037 -0.159 0.000 0.639 220 A CB -0.558 18.113 19.000 -0.548 0.000 0.820 220 A HN 0.582 nan 8.150 nan 0.000 0.451 221 K N -0.942 119.238 120.400 -0.368 0.000 2.137 221 K HA 0.208 4.529 4.320 0.002 0.000 0.202 221 K C 2.367 178.709 176.600 -0.430 0.000 1.052 221 K CA 0.672 56.580 56.287 -0.632 0.000 0.961 221 K CB -0.247 31.732 32.500 -0.869 0.000 0.741 221 K HN 0.415 nan 8.250 nan 0.000 0.452 222 A N 1.395 123.945 122.820 -0.450 0.000 1.873 222 A HA -0.182 4.139 4.320 0.002 0.000 0.218 222 A C 2.324 179.538 177.584 -0.616 0.000 1.193 222 A CA 1.811 53.472 52.037 -0.627 0.000 0.629 222 A CB -0.970 17.481 19.000 -0.916 0.000 0.826 222 A HN 0.074 nan 8.150 nan 0.000 0.447 223 V N -0.493 119.142 119.914 -0.464 0.000 2.568 223 V HA -0.222 3.899 4.120 0.002 0.000 0.253 223 V C 2.828 178.901 176.094 -0.035 0.000 1.072 223 V CA 1.902 64.102 62.300 -0.168 0.000 1.084 223 V CB -1.073 30.739 31.823 -0.020 0.000 0.676 223 V HN 0.662 nan 8.190 nan 0.000 0.469 224 A N 0.214 123.018 122.820 -0.028 0.000 1.943 224 A HA 0.177 4.498 4.320 0.002 0.000 0.213 224 A C 2.241 179.793 177.584 -0.052 0.000 1.181 224 A CA 1.124 53.192 52.037 0.051 0.000 0.653 224 A CB -0.649 18.501 19.000 0.250 0.000 0.833 224 A HN 0.512 nan 8.150 nan 0.000 0.451 225 G N -1.068 107.641 108.800 -0.151 0.000 2.920 225 G HA2 0.149 4.110 3.960 0.002 0.000 0.208 225 G HA3 0.149 4.110 3.960 0.002 0.000 0.208 225 G C 1.068 175.845 174.900 -0.204 0.000 1.159 225 G CA 0.859 45.857 45.100 -0.170 0.000 0.784 225 G HN 0.464 nan 8.290 nan 0.000 0.535 226 E N -0.175 119.920 120.200 -0.175 0.000 2.413 226 E HA 0.343 4.694 4.350 0.002 0.000 0.203 226 E C 1.960 178.429 176.600 -0.219 0.000 0.957 226 E CA 0.517 56.847 56.400 -0.116 0.000 0.950 226 E CB 0.332 30.138 29.700 0.177 0.000 0.957 226 E HN 0.170 nan 8.360 nan 0.000 0.497 227 A N 0.176 122.903 122.820 -0.156 0.000 2.610 227 A HA 0.142 4.464 4.320 0.002 0.000 0.286 227 A C -0.504 177.051 177.584 -0.049 0.000 1.306 227 A CA -0.275 51.710 52.037 -0.086 0.000 0.942 227 A CB -0.597 18.430 19.000 0.044 0.000 1.112 227 A HN 0.336 nan 8.150 nan 0.000 0.527 228 H N -0.498 118.594 119.070 0.035 0.000 2.315 228 H HA -0.173 4.385 4.556 0.003 0.000 0.326 228 H C 0.088 175.434 175.328 0.031 0.000 0.994 228 H CA 1.064 57.124 56.048 0.021 0.000 1.105 228 H CB -2.264 27.504 29.762 0.011 0.000 1.537 228 H HN 0.579 nan 8.280 nan 0.000 0.384 229 V N -1.641 118.334 119.914 0.101 0.000 2.581 229 V HA 0.503 4.625 4.120 0.002 0.000 0.303 229 V C -1.907 174.258 176.094 0.118 0.000 1.041 229 V CA -2.400 59.968 62.300 0.113 0.000 0.907 229 V CB 2.331 34.223 31.823 0.115 0.000 0.994 229 V HN -0.095 nan 8.190 nan 0.000 0.442 230 P HA 0.104 nan 4.420 nan 0.000 0.265 230 P C -0.974 176.388 177.300 0.104 0.000 1.187 230 P CA 0.254 63.384 63.100 0.050 0.000 0.766 230 P CB 0.397 32.123 31.700 0.043 0.000 0.820 231 F N 2.884 122.708 119.950 -0.209 0.000 2.397 231 F HA 0.559 5.087 4.527 0.002 0.000 0.331 231 F C -0.466 175.110 175.800 -0.373 0.000 1.090 231 F CA -0.324 57.590 58.000 -0.142 0.000 1.065 231 F CB 0.770 39.695 39.000 -0.125 0.000 1.184 231 F HN 0.136 nan 8.300 nan 0.000 0.499 232 F N 2.208 121.907 119.950 -0.418 0.000 2.569 232 F HA 0.448 4.976 4.527 0.002 0.000 0.312 232 F C -0.058 175.551 175.800 -0.319 0.000 1.109 232 F CA -0.617 57.238 58.000 -0.242 0.000 0.919 232 F CB 2.080 40.949 39.000 -0.218 0.000 1.211 232 F HN 0.235 nan 8.300 nan 0.000 0.446 233 S N 2.367 118.117 115.700 0.085 0.000 2.718 233 S HA 0.836 5.308 4.470 0.002 0.000 0.300 233 S C -1.147 173.475 174.600 0.037 0.000 1.117 233 S CA -0.571 57.702 58.200 0.121 0.000 1.002 233 S CB 1.637 64.972 63.200 0.225 0.000 1.092 233 S HN 0.612 nan 8.310 nan 0.000 0.542 234 M N 1.588 121.178 119.600 -0.016 0.000 2.355 234 M HA 0.412 4.893 4.480 0.002 0.000 0.232 234 M C -0.721 175.530 176.300 -0.082 0.000 0.988 234 M CA 0.012 55.279 55.300 -0.054 0.000 0.931 234 M CB 0.814 33.304 32.600 -0.182 0.000 2.294 234 M HN 0.641 nan 8.290 nan 0.000 0.459 235 G N 2.303 111.121 108.800 0.032 0.000 2.370 235 G HA2 0.472 4.433 3.960 0.002 0.000 0.272 235 G HA3 0.472 4.433 3.960 0.002 0.000 0.272 235 G C 0.608 175.524 174.900 0.027 0.000 1.208 235 G CA -0.108 45.005 45.100 0.021 0.000 0.856 235 G HN 1.068 nan 8.290 nan 0.000 0.500 236 G N 1.703 110.476 108.800 -0.044 0.000 2.575 236 G HA2 -0.198 3.763 3.960 0.002 0.000 0.215 236 G HA3 -0.198 3.763 3.960 0.002 0.000 0.215 236 G C 2.041 176.965 174.900 0.039 0.000 1.262 236 G CA 1.483 46.556 45.100 -0.045 0.000 0.807 236 G HN 0.816 nan 8.290 nan 0.000 0.567 237 S N 0.284 115.998 115.700 0.024 0.000 2.481 237 S HA -0.018 4.453 4.470 0.002 0.000 0.231 237 S C 2.241 176.872 174.600 0.052 0.000 0.996 237 S CA 1.251 59.473 58.200 0.037 0.000 0.942 237 S CB -0.056 63.153 63.200 0.014 0.000 0.768 237 S HN 0.345 nan 8.310 nan 0.000 0.520 238 S N 0.871 116.608 115.700 0.062 0.000 2.399 238 S HA -0.018 4.453 4.470 0.002 0.000 0.231 238 S C 1.301 175.940 174.600 0.065 0.000 1.022 238 S CA 0.609 58.844 58.200 0.057 0.000 0.983 238 S CB -0.561 62.675 63.200 0.060 0.000 0.803 238 S HN 0.551 nan 8.310 nan 0.000 0.480 239 F N 2.633 122.571 119.950 -0.021 0.000 2.407 239 F HA 0.234 4.762 4.527 0.002 0.000 0.299 239 F C 1.232 177.030 175.800 -0.004 0.000 1.097 239 F CA 0.486 58.476 58.000 -0.016 0.000 1.422 239 F CB -0.252 38.728 39.000 -0.033 0.000 1.067 239 F HN 0.293 nan 8.300 nan 0.000 0.539 240 I N 1.280 121.916 120.570 0.109 0.000 2.946 240 I HA 0.016 4.188 4.170 0.002 0.000 0.286 240 I C -0.789 175.323 176.117 -0.008 0.000 0.964 240 I CA 0.477 61.811 61.300 0.057 0.000 2.338 240 I CB -1.331 36.696 38.000 0.045 0.000 1.482 240 I HN 0.402 nan 8.210 nan 0.000 1.017 241 E N 2.680 122.844 120.200 -0.061 0.000 2.470 241 E HA 0.338 4.690 4.350 0.002 0.000 0.323 241 E C -1.326 175.217 176.600 -0.096 0.000 1.077 241 E CA -0.537 55.823 56.400 -0.066 0.000 0.652 241 E CB -0.075 29.597 29.700 -0.048 0.000 1.318 241 E HN 0.241 nan 8.360 nan 0.000 0.402 242 M N 1.508 121.076 119.600 -0.054 0.000 2.550 242 M HA 0.544 5.026 4.480 0.002 0.000 0.292 242 M C -0.686 175.708 176.300 0.157 0.000 1.221 242 M CA -0.846 54.477 55.300 0.038 0.000 0.873 242 M CB 1.096 33.627 32.600 -0.114 0.000 1.727 242 M HN 0.278 nan 8.290 nan 0.000 0.459 243 F N 0.400 120.311 119.950 -0.064 0.000 2.299 243 F HA 0.331 4.860 4.527 0.002 0.000 0.293 243 F C 0.861 176.649 175.800 -0.019 0.000 1.252 243 F CA -0.632 57.346 58.000 -0.036 0.000 1.160 243 F CB 0.158 39.139 39.000 -0.031 0.000 1.405 243 F HN 0.269 nan 8.300 nan 0.000 0.517 244 V N 1.737 121.765 119.914 0.190 0.000 2.439 244 V HA 0.388 4.510 4.120 0.002 0.000 0.271 244 V C 0.644 176.806 176.094 0.113 0.000 1.040 244 V CA 0.374 62.740 62.300 0.110 0.000 1.002 244 V CB 0.024 31.886 31.823 0.066 0.000 1.000 244 V HN 0.993 nan 8.190 nan 0.000 0.477 245 G N 5.233 114.083 108.800 0.082 0.000 2.258 245 G HA2 -0.260 3.702 3.960 0.002 0.000 0.274 245 G HA3 -0.260 3.702 3.960 0.002 0.000 0.274 245 G C 0.214 175.153 174.900 0.066 0.000 1.021 245 G CA 0.815 45.955 45.100 0.067 0.000 0.798 245 G HN 1.005 nan 8.290 nan 0.000 0.507 246 L N -1.492 119.782 121.223 0.086 0.000 3.689 246 L HA 0.357 4.698 4.340 0.002 0.000 0.344 246 L C 2.103 179.007 176.870 0.056 0.000 1.221 246 L CA 0.225 55.097 54.840 0.055 0.000 1.171 246 L CB 0.045 42.118 42.059 0.023 0.000 1.540 246 L HN 0.303 nan 8.230 nan 0.000 0.631 247 G N 0.106 108.955 108.800 0.083 0.000 2.913 247 G HA2 0.323 4.284 3.960 0.002 0.000 0.145 247 G HA3 0.323 4.284 3.960 0.002 0.000 0.145 247 G C 1.217 176.196 174.900 0.132 0.000 1.801 247 G CA 0.629 45.774 45.100 0.075 0.000 1.033 247 G HN 0.264 nan 8.290 nan 0.000 0.495 248 A N -0.250 122.710 122.820 0.233 0.000 4.085 248 A HA -0.407 3.914 4.320 0.002 0.000 0.359 248 A C 2.705 180.414 177.584 0.207 0.000 1.480 248 A CA 4.509 56.689 52.037 0.239 0.000 1.017 248 A CB -1.810 17.269 19.000 0.132 0.000 1.158 248 A HN 2.364 nan 8.150 nan 0.000 0.425 249 S N -0.044 115.730 115.700 0.123 0.000 2.709 249 S HA -0.489 3.982 4.470 0.002 0.000 0.340 249 S C 1.852 176.514 174.600 0.103 0.000 1.366 249 S CA 3.251 61.509 58.200 0.098 0.000 1.096 249 S CB -1.005 62.245 63.200 0.084 0.000 1.016 249 S HN 1.157 nan 8.310 nan 0.000 0.459 250 R N 0.531 121.110 120.500 0.132 0.000 2.139 250 R HA -0.069 4.272 4.340 0.002 0.000 0.243 250 R C 2.203 178.589 176.300 0.144 0.000 1.145 250 R CA 1.765 57.944 56.100 0.131 0.000 0.976 250 R CB -0.659 29.718 30.300 0.129 0.000 0.866 250 R HN 0.486 nan 8.270 nan 0.000 0.449 251 V N 1.623 121.642 119.914 0.176 0.000 2.231 251 V HA -0.346 3.775 4.120 0.002 0.000 0.250 251 V C 2.674 178.810 176.094 0.071 0.000 1.058 251 V CA 2.345 64.677 62.300 0.054 0.000 1.022 251 V CB -0.732 31.102 31.823 0.017 0.000 0.640 251 V HN 0.456 nan 8.190 nan 0.000 0.445 252 R N 0.030 120.573 120.500 0.073 0.000 2.193 252 R HA -0.180 4.161 4.340 0.002 0.000 0.229 252 R C 1.703 178.049 176.300 0.077 0.000 1.110 252 R CA 2.048 58.185 56.100 0.061 0.000 0.988 252 R CB -0.620 29.706 30.300 0.043 0.000 0.871 252 R HN 0.582 nan 8.270 nan 0.000 0.458 253 D N 0.707 121.142 120.400 0.057 0.000 2.137 253 D HA -0.125 4.516 4.640 0.002 0.000 0.202 253 D C 1.865 178.159 176.300 -0.009 0.000 0.970 253 D CA 0.636 54.658 54.000 0.037 0.000 0.837 253 D CB -0.395 40.426 40.800 0.036 0.000 0.981 253 D HN 0.152 nan 8.370 nan 0.000 0.475 254 L N 0.049 121.238 121.223 -0.056 0.000 1.990 254 L HA -0.163 4.179 4.340 0.002 0.000 0.213 254 L C 2.056 178.724 176.870 -0.336 0.000 1.072 254 L CA 1.692 56.413 54.840 -0.198 0.000 0.755 254 L CB -0.880 41.019 42.059 -0.267 0.000 0.889 254 L HN -0.050 nan 8.230 nan 0.000 0.432 255 F N 0.173 120.012 119.950 -0.185 0.000 2.069 255 F HA -0.273 4.255 4.527 0.002 0.000 0.298 255 F C 2.620 178.317 175.800 -0.171 0.000 1.113 255 F CA 1.716 59.590 58.000 -0.210 0.000 1.214 255 F CB -0.571 38.317 39.000 -0.186 0.000 0.978 255 F HN 0.248 nan 8.300 nan 0.000 0.474 256 E N 0.192 120.448 120.200 0.093 0.000 2.136 256 E HA -0.267 4.084 4.350 0.002 0.000 0.208 256 E C 1.809 178.409 176.600 -0.001 0.000 1.035 256 E CA 2.690 59.122 56.400 0.052 0.000 0.838 256 E CB -0.407 29.329 29.700 0.060 0.000 0.748 256 E HN 0.342 nan 8.360 nan 0.000 0.459 257 T N -0.632 113.888 114.554 -0.056 0.000 2.978 257 T HA 0.139 4.491 4.350 0.002 0.000 0.262 257 T C 1.651 176.256 174.700 -0.158 0.000 1.063 257 T CA 0.839 62.912 62.100 -0.045 0.000 1.140 257 T CB -0.057 68.826 68.868 0.025 0.000 0.886 257 T HN 0.315 nan 8.240 nan 0.000 0.470 258 A N 0.561 123.088 122.820 -0.489 0.000 2.238 258 A HA 0.287 4.608 4.320 0.002 0.000 0.208 258 A C 1.992 179.438 177.584 -0.229 0.000 1.177 258 A CA 0.549 52.119 52.037 -0.777 0.000 0.804 258 A CB -0.231 17.983 19.000 -1.310 0.000 0.823 258 A HN 0.324 nan 8.150 nan 0.000 0.482 259 K N 0.918 121.265 120.400 -0.087 0.000 2.107 259 K HA 0.010 4.331 4.320 0.002 0.000 0.211 259 K C 1.755 178.369 176.600 0.023 0.000 1.024 259 K CA 1.145 57.433 56.287 0.000 0.000 0.953 259 K CB -0.159 32.357 32.500 0.027 0.000 0.831 259 K HN 0.362 nan 8.250 nan 0.000 0.454 260 K N 1.510 121.928 120.400 0.030 0.000 2.641 260 K HA -0.198 4.123 4.320 0.002 0.000 0.195 260 K C -0.303 176.335 176.600 0.064 0.000 1.041 260 K CA 1.337 57.651 56.287 0.046 0.000 0.937 260 K CB -0.354 32.173 32.500 0.045 0.000 0.779 260 K HN 0.357 nan 8.250 nan 0.000 0.492 261 Q N -0.356 119.493 119.800 0.082 0.000 3.112 261 Q HA 0.470 4.811 4.340 0.002 0.000 0.300 261 Q C -0.932 175.142 176.000 0.124 0.000 0.760 261 Q CA -0.598 55.270 55.803 0.110 0.000 0.979 261 Q CB 1.235 30.062 28.738 0.148 0.000 1.512 261 Q HN 0.216 nan 8.270 nan 0.000 0.378 262 A N 1.358 124.231 122.820 0.087 0.000 2.288 262 A HA 0.877 5.199 4.320 0.002 0.000 0.328 262 A C -2.387 175.243 177.584 0.077 0.000 1.123 262 A CA -1.597 50.492 52.037 0.086 0.000 0.861 262 A CB 0.118 19.155 19.000 0.062 0.000 1.272 262 A HN 0.318 nan 8.150 nan 0.000 0.490 263 P HA 0.277 nan 4.420 nan 0.000 0.266 263 P C -0.441 176.926 177.300 0.113 0.000 1.195 263 P CA 0.366 63.518 63.100 0.086 0.000 0.768 263 P CB 0.637 32.387 31.700 0.084 0.000 0.838 264 S N 1.325 117.097 115.700 0.119 0.000 2.596 264 S HA 0.675 5.146 4.470 0.002 0.000 0.270 264 S C -0.958 173.725 174.600 0.139 0.000 1.155 264 S CA -0.930 57.377 58.200 0.179 0.000 0.827 264 S CB 0.993 64.355 63.200 0.270 0.000 1.130 264 S HN 0.223 nan 8.310 nan 0.000 0.467 265 I N 1.753 122.429 120.570 0.176 0.000 2.404 265 I HA 0.417 4.589 4.170 0.002 0.000 0.293 265 I C -0.908 175.224 176.117 0.025 0.000 0.992 265 I CA -1.018 60.329 61.300 0.078 0.000 1.149 265 I CB 1.494 39.536 38.000 0.070 0.000 1.315 265 I HN 0.522 nan 8.210 nan 0.000 0.446 266 I N 6.008 126.537 120.570 -0.067 0.000 2.392 266 I HA 0.272 4.443 4.170 0.002 0.000 0.295 266 I C -0.546 175.507 176.117 -0.106 0.000 0.985 266 I CA -0.542 60.662 61.300 -0.160 0.000 1.221 266 I CB 1.173 38.978 38.000 -0.326 0.000 1.366 266 I HN 0.350 nan 8.210 nan 0.000 0.467 267 F N 7.616 127.326 119.950 -0.401 0.000 2.375 267 F HA 0.548 5.076 4.527 0.002 0.000 0.361 267 F C -0.342 175.366 175.800 -0.154 0.000 1.117 267 F CA -1.083 56.748 58.000 -0.281 0.000 1.037 267 F CB 0.778 39.533 39.000 -0.407 0.000 1.192 267 F HN 0.247 nan 8.300 nan 0.000 0.452 268 I N 5.885 126.131 120.570 -0.540 0.000 2.307 268 I HA 0.171 4.343 4.170 0.002 0.000 0.287 268 I C -0.328 175.264 176.117 -0.874 0.000 1.054 268 I CA -0.524 60.428 61.300 -0.581 0.000 1.218 268 I CB 0.593 38.385 38.000 -0.347 0.000 1.398 268 I HN 0.471 nan 8.210 nan 0.000 0.475 269 D N 4.598 124.421 120.400 -0.962 0.000 2.283 269 D HA 0.115 4.757 4.640 0.002 0.000 0.248 269 D C 0.785 176.891 176.300 -0.325 0.000 1.072 269 D CA 0.166 53.751 54.000 -0.692 0.000 0.929 269 D CB 1.122 41.652 40.800 -0.450 0.000 1.182 269 D HN 0.476 nan 8.370 nan 0.000 0.433 270 E N 0.951 121.030 120.200 -0.202 0.000 3.547 270 E HA -0.289 4.062 4.350 0.002 0.000 0.300 270 E C 1.331 177.835 176.600 -0.160 0.000 0.857 270 E CA 0.736 57.057 56.400 -0.132 0.000 1.039 270 E CB -1.569 28.079 29.700 -0.086 0.000 1.524 270 E HN 0.565 nan 8.360 nan 0.000 0.457 271 I N 1.539 121.970 120.570 -0.232 0.000 2.705 271 I HA -0.427 3.744 4.170 0.002 0.000 0.229 271 I C 1.332 177.332 176.117 -0.194 0.000 0.887 271 I CA 2.889 64.034 61.300 -0.257 0.000 1.226 271 I CB -0.433 37.362 38.000 -0.341 0.000 0.945 271 I HN 0.490 nan 8.210 nan 0.000 0.391 272 D N -0.154 120.153 120.400 -0.154 0.000 2.489 272 D HA 0.148 4.789 4.640 0.002 0.000 0.264 272 D C 0.989 177.241 176.300 -0.081 0.000 1.294 272 D CA 0.857 54.791 54.000 -0.109 0.000 0.938 272 D CB -0.250 40.499 40.800 -0.085 0.000 0.985 272 D HN 0.516 nan 8.370 nan 0.000 0.492 273 A N -0.084 122.685 122.820 -0.085 0.000 2.263 273 A HA 0.283 4.605 4.320 0.002 0.000 0.200 273 A C 1.624 179.180 177.584 -0.047 0.000 1.428 273 A CA 0.122 52.128 52.037 -0.052 0.000 1.050 273 A CB -0.044 18.930 19.000 -0.044 0.000 1.226 273 A HN 0.370 nan 8.150 nan 0.000 0.501 274 I N -4.320 116.198 120.570 -0.086 0.000 4.227 274 I HA 0.519 4.690 4.170 0.002 0.000 0.334 274 I C 0.737 176.799 176.117 -0.091 0.000 1.341 274 I CA 0.486 61.732 61.300 -0.091 0.000 1.123 274 I CB 1.130 39.030 38.000 -0.166 0.000 1.097 274 I HN 0.028 nan 8.210 nan 0.000 0.399 275 G N 2.620 111.362 108.800 -0.097 0.000 3.749 275 G HA2 0.614 4.575 3.960 0.002 0.000 0.339 275 G HA3 0.614 4.575 3.960 0.002 0.000 0.339 275 G C -0.759 174.103 174.900 -0.063 0.000 1.513 275 G CA -0.422 44.628 45.100 -0.083 0.000 1.035 275 G HN 0.240 nan 8.290 nan 0.000 0.480 288 D N -0.040 120.367 120.400 0.012 0.000 4.018 288 D HA 0.275 4.917 4.640 0.002 0.000 0.260 288 D C -0.308 176.005 176.300 0.022 0.000 1.574 288 D CA -0.355 53.656 54.000 0.018 0.000 1.019 288 D CB -0.039 40.773 40.800 0.019 0.000 1.362 288 D HN 0.530 nan 8.370 nan 0.000 0.648 289 E N 0.566 120.784 120.200 0.029 0.000 2.827 289 E HA -0.344 4.007 4.350 0.002 0.000 0.281 289 E C 0.844 177.470 176.600 0.043 0.000 1.363 289 E CA 1.944 58.369 56.400 0.043 0.000 1.315 289 E CB 0.276 30.002 29.700 0.044 0.000 1.112 289 E HN 0.534 nan 8.360 nan 0.000 0.466 290 R N -0.677 119.863 120.500 0.067 0.000 2.403 290 R HA -0.425 3.917 4.340 0.002 0.000 0.152 290 R C 1.582 177.900 176.300 0.029 0.000 0.891 290 R CA 2.628 58.763 56.100 0.058 0.000 1.875 290 R CB -1.414 28.909 30.300 0.038 0.000 0.955 290 R HN 0.726 nan 8.270 nan 0.000 0.659 291 E N 0.196 120.410 120.200 0.024 0.000 2.016 291 E HA -0.152 4.199 4.350 0.002 0.000 0.190 291 E C 1.919 178.531 176.600 0.020 0.000 0.985 291 E CA 1.166 57.574 56.400 0.014 0.000 0.802 291 E CB -0.163 29.544 29.700 0.012 0.000 0.762 291 E HN 0.495 nan 8.360 nan 0.000 0.448 292 Q N 0.024 119.844 119.800 0.033 0.000 2.165 292 Q HA -0.266 4.075 4.340 0.002 0.000 0.215 292 Q C 2.222 178.249 176.000 0.045 0.000 1.010 292 Q CA 2.357 58.187 55.803 0.044 0.000 0.896 292 Q CB -0.328 28.444 28.738 0.058 0.000 0.956 292 Q HN 0.285 nan 8.270 nan 0.000 0.413 293 T N 1.145 115.733 114.554 0.056 0.000 2.588 293 T HA -0.111 4.240 4.350 0.002 0.000 0.261 293 T C 1.181 175.854 174.700 -0.045 0.000 1.069 293 T CA 0.714 62.840 62.100 0.044 0.000 1.172 293 T CB -0.524 68.399 68.868 0.092 0.000 0.863 293 T HN 0.156 nan 8.240 nan 0.000 0.408 294 L N 1.170 122.356 121.223 -0.061 0.000 2.176 294 L HA -0.053 4.288 4.340 0.002 0.000 0.196 294 L C 1.280 178.134 176.870 -0.026 0.000 1.098 294 L CA 0.887 55.696 54.840 -0.052 0.000 0.854 294 L CB -0.312 41.722 42.059 -0.042 0.000 1.142 294 L HN 0.370 nan 8.230 nan 0.000 0.598 295 N N -1.713 116.977 118.700 -0.017 0.000 3.600 295 N HA -0.391 4.350 4.740 0.002 0.000 0.201 295 N C 1.330 176.820 175.510 -0.033 0.000 0.245 295 N CA 1.974 55.017 53.050 -0.011 0.000 2.387 295 N CB -1.368 37.122 38.487 0.006 0.000 1.323 295 N HN 0.729 nan 8.380 nan 0.000 0.383 296 Q N 0.976 120.758 119.800 -0.031 0.000 2.197 296 Q HA -0.095 4.247 4.340 0.002 0.000 0.211 296 Q C 2.114 178.037 176.000 -0.128 0.000 0.993 296 Q CA 2.111 57.867 55.803 -0.079 0.000 0.883 296 Q CB -0.605 28.113 28.738 -0.034 0.000 0.916 296 Q HN 0.699 nan 8.270 nan 0.000 0.418 297 L N -0.914 120.271 121.223 -0.063 0.000 2.005 297 L HA -0.174 4.167 4.340 0.002 0.000 0.207 297 L C 2.098 178.923 176.870 -0.075 0.000 1.072 297 L CA 1.435 56.267 54.840 -0.013 0.000 0.744 297 L CB -0.255 41.812 42.059 0.014 0.000 0.895 297 L HN 0.336 nan 8.230 nan 0.000 0.433 298 L N -0.281 120.908 121.223 -0.056 0.000 2.046 298 L HA -0.174 4.168 4.340 0.002 0.000 0.208 298 L C 2.903 179.693 176.870 -0.133 0.000 1.077 298 L CA 1.032 55.832 54.840 -0.066 0.000 0.747 298 L CB -0.999 41.049 42.059 -0.019 0.000 0.896 298 L HN 0.316 nan 8.230 nan 0.000 0.432 299 A N 0.150 122.887 122.820 -0.137 0.000 1.884 299 A HA -0.270 4.051 4.320 0.002 0.000 0.219 299 A C 2.261 179.617 177.584 -0.380 0.000 1.197 299 A CA 2.018 53.961 52.037 -0.156 0.000 0.637 299 A CB -0.522 18.387 19.000 -0.152 0.000 0.827 299 A HN 0.401 nan 8.150 nan 0.000 0.450 300 E N -0.474 119.352 120.200 -0.623 0.000 2.085 300 E HA -0.160 4.191 4.350 0.002 0.000 0.194 300 E C 1.861 178.035 176.600 -0.710 0.000 0.994 300 E CA 1.246 57.135 56.400 -0.853 0.000 0.801 300 E CB -0.385 28.655 29.700 -1.101 0.000 0.743 300 E HN 0.728 nan 8.360 nan 0.000 0.453 301 M N 0.889 120.169 119.600 -0.532 0.000 2.682 301 M HA -0.054 4.427 4.480 0.002 0.000 0.235 301 M C -0.183 175.962 176.300 -0.258 0.000 1.114 301 M CA 0.493 55.543 55.300 -0.417 0.000 1.053 301 M CB 0.240 32.641 32.600 -0.332 0.000 1.599 301 M HN -0.211 nan 8.290 nan 0.000 0.520 302 D N -0.004 120.279 120.400 -0.195 0.000 2.755 302 D HA 0.267 4.908 4.640 0.002 0.000 0.257 302 D C 1.382 177.652 176.300 -0.050 0.000 1.291 302 D CA 0.183 54.127 54.000 -0.093 0.000 0.836 302 D CB 0.306 41.083 40.800 -0.038 0.000 1.059 302 D HN 0.443 nan 8.370 nan 0.000 0.486 303 G N 1.146 109.887 108.800 -0.099 0.000 2.494 303 G HA2 -0.432 3.529 3.960 0.002 0.000 0.252 303 G HA3 -0.432 3.529 3.960 0.002 0.000 0.252 303 G C 0.806 175.745 174.900 0.064 0.000 1.025 303 G CA 0.407 45.478 45.100 -0.048 0.000 0.638 303 G HN 0.382 nan 8.290 nan 0.000 0.544 304 F N -0.551 119.319 119.950 -0.133 0.000 3.018 304 F HA -0.075 4.454 4.527 0.003 0.000 0.287 304 F C 1.621 177.381 175.800 -0.067 0.000 0.813 304 F CA 2.282 60.221 58.000 -0.102 0.000 1.209 304 F CB -1.293 37.640 39.000 -0.112 0.000 1.321 304 F HN 2.065 nan 8.300 nan 0.000 0.477 305 G N -0.097 108.709 108.800 0.010 0.000 2.165 305 G HA2 -0.050 3.911 3.960 0.002 0.000 0.226 305 G HA3 -0.050 3.911 3.960 0.002 0.000 0.226 305 G C 0.679 175.558 174.900 -0.035 0.000 1.035 305 G CA 1.127 46.196 45.100 -0.053 0.000 0.744 305 G HN 1.429 nan 8.290 nan 0.000 0.501 306 S N -0.684 115.013 115.700 -0.006 0.000 3.624 306 S HA 0.321 4.793 4.470 0.002 0.000 0.244 306 S C 0.637 175.236 174.600 -0.002 0.000 1.115 306 S CA 1.419 59.617 58.200 -0.003 0.000 0.820 306 S CB 0.107 63.311 63.200 0.006 0.000 0.964 306 S HN 1.160 nan 8.310 nan 0.000 0.508 307 E N 1.883 122.081 120.200 -0.003 0.000 2.273 307 E HA -0.132 4.219 4.350 0.002 0.000 0.177 307 E C -0.008 176.592 176.600 0.000 0.000 1.511 307 E CA 0.749 57.143 56.400 -0.011 0.000 0.675 307 E CB -1.410 28.282 29.700 -0.015 0.000 1.094 307 E HN 0.400 nan 8.360 nan 0.000 0.348 308 N N -0.440 118.263 118.700 0.006 0.000 3.013 308 N HA 0.182 4.923 4.740 0.002 0.000 0.250 308 N C 0.205 175.729 175.510 0.023 0.000 0.997 308 N CA 0.529 53.589 53.050 0.016 0.000 1.052 308 N CB 0.169 38.666 38.487 0.016 0.000 1.663 308 N HN 0.296 nan 8.380 nan 0.000 0.641 309 A N 3.067 125.900 122.820 0.023 0.000 2.450 309 A HA 0.450 4.772 4.320 0.002 0.000 0.255 309 A C -2.304 175.296 177.584 0.027 0.000 1.096 309 A CA -0.583 51.472 52.037 0.030 0.000 0.778 309 A CB -0.226 18.793 19.000 0.031 0.000 1.031 309 A HN 0.084 nan 8.150 nan 0.000 0.494 310 P HA 0.440 nan 4.420 nan 0.000 0.295 310 P C -1.045 176.277 177.300 0.037 0.000 1.354 310 P CA -0.241 62.881 63.100 0.036 0.000 0.814 310 P CB 1.199 32.935 31.700 0.061 0.000 0.935 311 V N 5.312 125.238 119.914 0.020 0.000 2.380 311 V HA 0.267 4.389 4.120 0.002 0.000 0.268 311 V C 0.513 176.619 176.094 0.021 0.000 1.008 311 V CA -0.570 61.751 62.300 0.034 0.000 0.823 311 V CB 0.630 32.488 31.823 0.057 0.000 1.053 311 V HN 0.466 nan 8.190 nan 0.000 0.446 312 I N 3.301 123.868 120.570 -0.004 0.000 2.692 312 I HA 0.237 4.408 4.170 0.002 0.000 0.284 312 I C 0.166 176.288 176.117 0.008 0.000 1.159 312 I CA 0.138 61.412 61.300 -0.044 0.000 1.423 312 I CB 1.462 39.405 38.000 -0.096 0.000 1.380 312 I HN 0.392 nan 8.210 nan 0.000 0.580 313 V N 7.778 127.696 119.914 0.007 0.000 2.555 313 V HA 0.545 4.667 4.120 0.002 0.000 0.302 313 V C -0.549 175.660 176.094 0.192 0.000 1.038 313 V CA -0.534 61.825 62.300 0.097 0.000 0.887 313 V CB 1.718 33.648 31.823 0.178 0.000 0.991 313 V HN 0.529 nan 8.190 nan 0.000 0.434 314 L N 6.466 127.829 121.223 0.233 0.000 2.317 314 L HA 0.935 5.276 4.340 0.002 0.000 0.281 314 L C 0.069 177.130 176.870 0.318 0.000 1.024 314 L CA -0.616 54.407 54.840 0.305 0.000 0.810 314 L CB 1.768 43.991 42.059 0.273 0.000 1.240 314 L HN 0.786 nan 8.230 nan 0.000 0.427 315 A N 2.067 125.005 122.820 0.198 0.000 2.343 315 A HA 0.861 5.182 4.320 0.002 0.000 0.308 315 A C -0.481 177.095 177.584 -0.013 0.000 1.092 315 A CA -0.499 51.489 52.037 -0.082 0.000 0.751 315 A CB 1.533 20.266 19.000 -0.445 0.000 1.203 315 A HN 0.766 nan 8.150 nan 0.000 0.452 316 A N 1.618 124.410 122.820 -0.046 0.000 2.310 316 A HA 0.869 5.191 4.320 0.002 0.000 0.299 316 A C 0.191 177.729 177.584 -0.076 0.000 1.147 316 A CA 0.027 52.085 52.037 0.034 0.000 0.818 316 A CB 0.975 20.080 19.000 0.176 0.000 1.096 316 A HN 1.449 nan 8.150 nan 0.000 0.495 317 T N -0.468 114.063 114.554 -0.039 0.000 2.769 317 T HA 0.507 4.859 4.350 0.002 0.000 0.306 317 T C -0.131 174.557 174.700 -0.021 0.000 1.400 317 T CA 0.042 62.110 62.100 -0.054 0.000 1.007 317 T CB 0.892 69.707 68.868 -0.087 0.000 1.392 317 T HN 0.933 nan 8.240 nan 0.000 0.500 318 N N -0.272 118.415 118.700 -0.023 0.000 2.036 318 N HA 0.217 4.958 4.740 0.002 0.000 0.228 318 N C 0.161 175.662 175.510 -0.014 0.000 1.368 318 N CA -0.608 52.436 53.050 -0.010 0.000 0.846 318 N CB 0.613 39.099 38.487 -0.002 0.000 1.145 318 N HN 0.063 nan 8.380 nan 0.000 0.502 319 R N 1.514 121.999 120.500 -0.025 0.000 3.335 319 R HA 0.279 4.621 4.340 0.002 0.000 0.337 319 R C -1.954 174.328 176.300 -0.030 0.000 1.283 319 R CA -1.657 54.429 56.100 -0.024 0.000 1.246 319 R CB 0.266 30.551 30.300 -0.024 0.000 1.464 319 R HN 0.313 nan 8.270 nan 0.000 0.607 320 P HA -0.112 nan 4.420 nan 0.000 0.239 320 P C 0.624 177.910 177.300 -0.024 0.000 1.184 320 P CA 0.830 63.911 63.100 -0.032 0.000 0.760 320 P CB 0.399 32.086 31.700 -0.022 0.000 0.884 321 E N 0.900 121.090 120.200 -0.018 0.000 2.481 321 E HA -0.070 4.281 4.350 0.002 0.000 0.195 321 E C 1.632 178.222 176.600 -0.017 0.000 1.047 321 E CA 0.471 56.862 56.400 -0.014 0.000 0.867 321 E CB -0.811 28.884 29.700 -0.009 0.000 0.858 321 E HN 0.453 nan 8.360 nan 0.000 0.513 322 I N -2.042 118.514 120.570 -0.024 0.000 3.941 322 I HA 0.285 4.457 4.170 0.002 0.000 0.335 322 I C 0.292 176.389 176.117 -0.034 0.000 1.402 322 I CA -0.560 60.724 61.300 -0.025 0.000 1.112 322 I CB 0.081 38.066 38.000 -0.025 0.000 1.043 322 I HN -0.189 nan 8.210 nan 0.000 0.395 323 L N 3.101 124.300 121.223 -0.038 0.000 2.369 323 L HA 0.177 4.519 4.340 0.002 0.000 0.279 323 L C 0.372 177.224 176.870 -0.031 0.000 1.108 323 L CA -0.028 54.782 54.840 -0.049 0.000 0.852 323 L CB 0.226 42.248 42.059 -0.063 0.000 1.169 323 L HN 0.263 nan 8.230 nan 0.000 0.452 324 D N 7.064 127.445 120.400 -0.030 0.000 2.658 324 D HA -0.063 4.578 4.640 0.002 0.000 0.230 324 D C -1.355 174.941 176.300 -0.007 0.000 1.118 324 D CA -0.801 53.189 54.000 -0.016 0.000 0.848 324 D CB 1.359 42.150 40.800 -0.015 0.000 1.160 324 D HN 0.333 nan 8.370 nan 0.000 0.497 325 P HA -0.118 nan 4.420 nan 0.000 0.228 325 P C 0.929 178.240 177.300 0.018 0.000 1.151 325 P CA 0.635 63.740 63.100 0.009 0.000 0.770 325 P CB 0.055 31.759 31.700 0.007 0.000 0.786 326 A N -0.058 122.772 122.820 0.017 0.000 2.131 326 A HA -0.117 4.204 4.320 0.002 0.000 0.220 326 A C 2.058 179.672 177.584 0.049 0.000 1.158 326 A CA 1.148 53.199 52.037 0.024 0.000 0.665 326 A CB -1.370 17.639 19.000 0.016 0.000 0.795 326 A HN 0.242 nan 8.150 nan 0.000 0.460 327 L N -1.903 119.361 121.223 0.067 0.000 2.567 327 L HA 0.237 4.579 4.340 0.002 0.000 0.225 327 L C 0.043 177.017 176.870 0.173 0.000 1.119 327 L CA -0.122 54.813 54.840 0.159 0.000 0.871 327 L CB -0.070 42.064 42.059 0.124 0.000 1.036 327 L HN 0.209 nan 8.230 nan 0.000 0.459 328 M N 0.543 120.197 119.600 0.090 0.000 2.066 328 M HA 0.482 4.964 4.480 0.002 0.000 0.340 328 M C -0.563 175.763 176.300 0.043 0.000 1.053 328 M CA 0.309 55.653 55.300 0.074 0.000 0.983 328 M CB 1.372 34.004 32.600 0.053 0.000 1.520 328 M HN -0.018 nan 8.290 nan 0.000 0.428 329 R N 2.527 123.047 120.500 0.033 0.000 6.002 329 R HA 0.137 4.479 4.340 0.002 0.000 0.245 329 R C -3.053 173.242 176.300 -0.009 0.000 0.923 329 R CA -1.016 55.091 56.100 0.011 0.000 1.578 329 R CB 0.956 31.262 30.300 0.009 0.000 1.179 329 R HN 0.246 nan 8.270 nan 0.000 0.755 330 P HA -0.070 nan 4.420 nan 0.000 0.263 330 P C 0.656 177.925 177.300 -0.052 0.000 1.162 330 P CA 2.272 65.354 63.100 -0.030 0.000 0.758 330 P CB 0.529 32.219 31.700 -0.016 0.000 0.773 331 G N 1.779 110.528 108.800 -0.085 0.000 2.268 331 G HA2 -0.265 3.696 3.960 0.002 0.000 0.240 331 G HA3 -0.265 3.696 3.960 0.002 0.000 0.240 331 G C 0.578 175.369 174.900 -0.183 0.000 1.010 331 G CA 0.211 45.240 45.100 -0.117 0.000 0.618 331 G HN 0.555 nan 8.290 nan 0.000 0.516 332 R N -0.995 119.406 120.500 -0.165 0.000 2.948 332 R HA 0.750 5.091 4.340 0.002 0.000 0.216 332 R C -0.310 175.793 176.300 -0.329 0.000 1.557 332 R CA -0.681 55.273 56.100 -0.243 0.000 0.970 332 R CB -0.173 30.115 30.300 -0.021 0.000 2.255 332 R HN 0.050 nan 8.270 nan 0.000 0.527 333 F N 2.095 122.027 119.950 -0.031 0.000 2.515 333 F HA 0.132 4.661 4.527 0.003 0.000 0.353 333 F C 0.327 176.114 175.800 -0.020 0.000 1.213 333 F CA -0.307 57.678 58.000 -0.025 0.000 1.194 333 F CB 0.165 39.151 39.000 -0.023 0.000 1.488 333 F HN 0.503 nan 8.300 nan 0.000 0.619 334 D N 0.217 120.654 120.400 0.062 0.000 2.338 334 D HA -0.005 4.636 4.640 0.002 0.000 0.208 334 D C 0.495 176.824 176.300 0.047 0.000 0.997 334 D CA 0.077 54.102 54.000 0.042 0.000 0.880 334 D CB 0.009 40.811 40.800 0.003 0.000 0.980 334 D HN 0.426 nan 8.370 nan 0.000 0.509 335 R N 0.954 121.482 120.500 0.047 0.000 2.343 335 R HA 0.385 4.726 4.340 0.002 0.000 0.320 335 R C -0.573 175.769 176.300 0.070 0.000 0.956 335 R CA -0.718 55.409 56.100 0.046 0.000 0.836 335 R CB 1.173 31.486 30.300 0.023 0.000 1.151 335 R HN -0.042 nan 8.270 nan 0.000 0.450 336 Q N 2.059 121.895 119.800 0.061 0.000 2.227 336 Q HA 0.396 4.738 4.340 0.002 0.000 0.245 336 Q C -0.602 175.431 176.000 0.054 0.000 0.926 336 Q CA -1.056 54.783 55.803 0.060 0.000 0.895 336 Q CB 2.458 31.223 28.738 0.045 0.000 1.230 336 Q HN 0.393 nan 8.270 nan 0.000 0.450 337 V N 3.046 122.995 119.914 0.058 0.000 2.443 337 V HA 0.291 4.412 4.120 0.002 0.000 0.293 337 V C -0.211 175.913 176.094 0.051 0.000 1.021 337 V CA -0.566 61.767 62.300 0.056 0.000 0.848 337 V CB 1.464 33.326 31.823 0.066 0.000 0.998 337 V HN 0.642 nan 8.190 nan 0.000 0.424 338 L N 4.523 125.772 121.223 0.044 0.000 2.418 338 L HA 0.663 5.005 4.340 0.002 0.000 0.265 338 L C -0.305 176.591 176.870 0.043 0.000 1.143 338 L CA -0.163 54.701 54.840 0.039 0.000 0.809 338 L CB 1.743 43.822 42.059 0.033 0.000 1.124 338 L HN 0.489 nan 8.230 nan 0.000 0.456 339 V N 3.076 123.013 119.914 0.040 0.000 2.671 339 V HA 0.349 4.470 4.120 0.002 0.000 0.292 339 V C -1.305 174.810 176.094 0.034 0.000 1.115 339 V CA -0.556 61.768 62.300 0.040 0.000 0.918 339 V CB 1.668 33.518 31.823 0.045 0.000 1.036 339 V HN 0.728 nan 8.190 nan 0.000 0.445 340 D N 3.878 124.297 120.400 0.031 0.000 2.494 340 D HA 0.478 5.119 4.640 0.002 0.000 0.259 340 D C -0.119 176.196 176.300 0.026 0.000 1.109 340 D CA -0.522 53.494 54.000 0.027 0.000 1.040 340 D CB 1.216 42.031 40.800 0.026 0.000 1.175 340 D HN 0.540 nan 8.370 nan 0.000 0.584 341 K N 1.168 121.582 120.400 0.023 0.000 2.518 341 K HA 0.112 4.433 4.320 0.002 0.000 0.276 341 K C -1.986 174.628 176.600 0.024 0.000 0.974 341 K CA -0.651 55.648 56.287 0.020 0.000 0.986 341 K CB -0.226 32.285 32.500 0.018 0.000 0.901 341 K HN 0.275 nan 8.250 nan 0.000 0.497 342 P HA -0.007 nan 4.420 nan 0.000 0.275 342 P C -0.928 176.391 177.300 0.031 0.000 1.227 342 P CA -0.210 62.903 63.100 0.021 0.000 0.781 342 P CB 0.631 32.334 31.700 0.005 0.000 0.906 343 D N 1.966 122.395 120.400 0.049 0.000 2.388 343 D HA 0.009 4.650 4.640 0.002 0.000 0.254 343 D C 1.125 177.492 176.300 0.112 0.000 1.111 343 D CA -0.695 53.356 54.000 0.085 0.000 0.993 343 D CB 0.580 41.436 40.800 0.092 0.000 1.118 343 D HN 0.202 nan 8.370 nan 0.000 0.502 344 F N 1.523 121.481 119.950 0.013 0.000 2.048 344 F HA -0.291 4.235 4.527 -0.002 0.000 0.296 344 F C 0.702 176.511 175.800 0.015 0.000 1.109 344 F CA 1.748 59.756 58.000 0.013 0.000 1.214 344 F CB -0.824 38.183 39.000 0.011 0.000 0.963 344 F HN 0.370 nan 8.300 nan 0.000 0.491 345 N N 0.501 119.406 118.700 0.341 0.000 2.814 345 N HA 0.339 5.080 4.740 0.002 0.000 0.304 345 N C 0.376 175.925 175.510 0.066 0.000 1.211 345 N CA 0.412 53.573 53.050 0.184 0.000 1.158 345 N CB -0.010 38.581 38.487 0.174 0.000 1.458 345 N HN 0.563 nan 8.380 nan 0.000 0.519 346 G N 0.687 109.481 108.800 -0.009 0.000 3.768 346 G HA2 -0.123 3.838 3.960 0.002 0.000 0.109 346 G HA3 -0.123 3.838 3.960 0.002 0.000 0.109 346 G C 0.891 175.759 174.900 -0.054 0.000 1.126 346 G CA -0.443 44.650 45.100 -0.011 0.000 1.143 346 G HN 0.235 nan 8.290 nan 0.000 0.407 347 R N 1.086 121.535 120.500 -0.086 0.000 2.159 347 R HA -0.133 4.208 4.340 0.002 0.000 0.252 347 R C 2.498 178.718 176.300 -0.132 0.000 1.144 347 R CA 2.220 58.255 56.100 -0.109 0.000 0.961 347 R CB -1.254 28.957 30.300 -0.149 0.000 0.877 347 R HN 0.353 nan 8.270 nan 0.000 0.444 348 V N 1.490 121.270 119.914 -0.223 0.000 2.214 348 V HA -0.327 3.794 4.120 0.002 0.000 0.244 348 V C 2.203 178.250 176.094 -0.077 0.000 1.045 348 V CA 2.357 64.549 62.300 -0.181 0.000 0.993 348 V CB -0.895 30.788 31.823 -0.232 0.000 0.633 348 V HN 0.569 nan 8.190 nan 0.000 0.449 349 E N 0.300 120.471 120.200 -0.049 0.000 2.273 349 E HA -0.227 4.125 4.350 0.002 0.000 0.198 349 E C 2.027 178.620 176.600 -0.012 0.000 1.002 349 E CA 1.907 58.296 56.400 -0.018 0.000 0.828 349 E CB -0.468 29.232 29.700 0.000 0.000 0.747 349 E HN 0.626 nan 8.360 nan 0.000 0.491 350 I N 0.264 120.832 120.570 -0.004 0.000 2.193 350 I HA -0.223 3.949 4.170 0.002 0.000 0.240 350 I C 2.084 178.238 176.117 0.061 0.000 1.084 350 I CA 0.587 61.909 61.300 0.037 0.000 1.365 350 I CB -0.277 37.754 38.000 0.052 0.000 1.064 350 I HN 0.149 nan 8.210 nan 0.000 0.410 351 L N 1.101 122.344 121.223 0.034 0.000 1.997 351 L HA -0.282 4.060 4.340 0.002 0.000 0.216 351 L C 2.418 179.304 176.870 0.027 0.000 1.074 351 L CA 1.922 56.785 54.840 0.038 0.000 0.763 351 L CB -1.124 40.929 42.059 -0.011 0.000 0.890 351 L HN 0.185 nan 8.230 nan 0.000 0.434 352 K N -1.106 119.291 120.400 -0.004 0.000 2.113 352 K HA -0.160 4.162 4.320 0.002 0.000 0.208 352 K C 1.999 178.574 176.600 -0.042 0.000 1.047 352 K CA 1.387 57.665 56.287 -0.016 0.000 0.928 352 K CB -0.369 32.121 32.500 -0.017 0.000 0.716 352 K HN 0.189 nan 8.250 nan 0.000 0.446 353 V N 0.824 120.692 119.914 -0.077 0.000 2.307 353 V HA -0.217 3.904 4.120 0.002 0.000 0.245 353 V C 1.917 177.851 176.094 -0.268 0.000 1.045 353 V CA 1.622 63.809 62.300 -0.187 0.000 1.024 353 V CB -0.509 31.156 31.823 -0.263 0.000 0.651 353 V HN 0.370 nan 8.190 nan 0.000 0.449 354 H N -1.703 117.354 119.070 -0.021 0.000 2.539 354 H HA 0.176 4.733 4.556 0.003 0.000 0.267 354 H C 1.888 177.204 175.328 -0.020 0.000 0.982 354 H CA 0.591 56.626 56.048 -0.022 0.000 1.146 354 H CB 0.510 30.258 29.762 -0.025 0.000 1.382 354 H HN 0.344 nan 8.280 nan 0.000 0.577 355 I N 0.708 121.308 120.570 0.050 0.000 3.226 355 I HA -0.034 4.138 4.170 0.002 0.000 0.277 355 I C 0.760 176.882 176.117 0.009 0.000 1.243 355 I CA 0.394 61.711 61.300 0.029 0.000 1.459 355 I CB 0.066 38.076 38.000 0.016 0.000 1.093 355 I HN -0.149 nan 8.210 nan 0.000 0.453 356 K N 0.247 120.641 120.400 -0.010 0.000 2.518 356 K HA 0.201 4.523 4.320 0.002 0.000 0.276 356 K C 1.257 177.853 176.600 -0.006 0.000 0.974 356 K CA 1.032 57.309 56.287 -0.017 0.000 0.986 356 K CB -0.127 32.350 32.500 -0.039 0.000 0.901 356 K HN 0.360 nan 8.250 nan 0.000 0.497 357 G N 0.451 109.247 108.800 -0.008 0.000 2.196 357 G HA2 -0.254 3.707 3.960 0.002 0.000 0.268 357 G HA3 -0.254 3.707 3.960 0.002 0.000 0.268 357 G C -0.014 174.884 174.900 -0.003 0.000 0.975 357 G CA 0.435 45.532 45.100 -0.005 0.000 0.648 357 G HN 0.375 nan 8.290 nan 0.000 0.538 358 V N -0.261 119.652 119.914 -0.001 0.000 2.769 358 V HA 0.617 4.739 4.120 0.002 0.000 0.312 358 V C 0.501 176.593 176.094 -0.004 0.000 1.058 358 V CA -1.041 61.257 62.300 -0.003 0.000 0.952 358 V CB 1.980 33.804 31.823 0.002 0.000 1.019 358 V HN 0.267 nan 8.190 nan 0.000 0.445 359 K N 2.358 122.753 120.400 -0.009 0.000 2.183 359 K HA 0.757 5.079 4.320 0.002 0.000 0.274 359 K C -1.310 175.290 176.600 -0.001 0.000 1.009 359 K CA -0.358 55.925 56.287 -0.006 0.000 0.888 359 K CB 0.859 33.353 32.500 -0.011 0.000 1.078 359 K HN 0.529 nan 8.250 nan 0.000 0.459 360 L N 1.449 122.676 121.223 0.007 0.000 2.277 360 L HA 0.572 4.913 4.340 0.002 0.000 0.254 360 L C 0.323 177.206 176.870 0.020 0.000 1.044 360 L CA -0.844 54.006 54.840 0.017 0.000 0.842 360 L CB 1.855 43.924 42.059 0.016 0.000 1.422 360 L HN 0.681 nan 8.230 nan 0.000 0.422 361 A N -0.781 122.056 122.820 0.028 0.000 2.343 361 A HA 0.187 4.508 4.320 0.002 0.000 0.223 361 A C 0.651 178.250 177.584 0.025 0.000 1.214 361 A CA -0.122 51.935 52.037 0.033 0.000 0.900 361 A CB -0.193 18.839 19.000 0.054 0.000 0.942 361 A HN 0.747 nan 8.150 nan 0.000 0.507 362 N N 1.524 120.236 118.700 0.020 0.000 2.466 362 N HA 0.012 4.754 4.740 0.002 0.000 0.251 362 N C -0.561 174.960 175.510 0.019 0.000 1.164 362 N CA 0.691 53.752 53.050 0.018 0.000 0.888 362 N CB 0.097 38.593 38.487 0.014 0.000 1.177 362 N HN 0.676 nan 8.380 nan 0.000 0.498 363 D N -1.103 119.310 120.400 0.021 0.000 2.324 363 D HA -0.007 4.635 4.640 0.002 0.000 0.235 363 D C 0.096 176.408 176.300 0.021 0.000 1.095 363 D CA -0.066 53.946 54.000 0.019 0.000 0.871 363 D CB 0.171 40.980 40.800 0.015 0.000 0.906 363 D HN -0.105 nan 8.370 nan 0.000 0.522 364 V N 2.075 122.003 119.914 0.023 0.000 2.299 364 V HA 0.077 4.198 4.120 0.002 0.000 0.255 364 V C 0.191 176.296 176.094 0.018 0.000 1.100 364 V CA -0.710 61.604 62.300 0.023 0.000 0.938 364 V CB -0.067 31.772 31.823 0.026 0.000 1.139 364 V HN 0.334 nan 8.190 nan 0.000 0.490 365 N N 4.972 123.683 118.700 0.018 0.000 2.609 365 N HA 0.187 4.929 4.740 0.002 0.000 0.234 365 N C 0.521 176.040 175.510 0.015 0.000 1.001 365 N CA -0.578 52.484 53.050 0.021 0.000 0.926 365 N CB 1.631 40.134 38.487 0.027 0.000 1.130 365 N HN 0.418 nan 8.380 nan 0.000 0.510 366 L N 3.104 124.329 121.223 0.004 0.000 2.549 366 L HA -0.080 4.261 4.340 0.002 0.000 0.230 366 L C 2.140 178.978 176.870 -0.053 0.000 1.162 366 L CA 0.973 55.800 54.840 -0.022 0.000 0.834 366 L CB -0.343 41.700 42.059 -0.027 0.000 0.947 366 L HN 0.514 nan 8.230 nan 0.000 0.452 367 Q N -0.555 119.242 119.800 -0.004 0.000 2.224 367 Q HA -0.039 4.302 4.340 0.002 0.000 0.203 367 Q C 0.575 176.599 176.000 0.040 0.000 0.970 367 Q CA 0.935 56.761 55.803 0.038 0.000 0.865 367 Q CB 0.039 28.899 28.738 0.204 0.000 0.922 367 Q HN 0.333 nan 8.270 nan 0.000 0.445 368 E N -0.200 120.019 120.200 0.032 0.000 2.158 368 E HA 0.133 4.484 4.350 0.002 0.000 0.271 368 E C -0.010 176.582 176.600 -0.013 0.000 0.911 368 E CA -0.231 56.179 56.400 0.017 0.000 0.767 368 E CB 1.963 31.684 29.700 0.035 0.000 1.120 368 E HN -0.081 nan 8.360 nan 0.000 0.405 369 V N 2.588 122.482 119.914 -0.032 0.000 3.510 369 V HA -0.107 4.014 4.120 0.002 0.000 0.270 369 V C 2.011 178.067 176.094 -0.063 0.000 1.201 369 V CA 1.105 63.385 62.300 -0.033 0.000 1.166 369 V CB -0.830 30.975 31.823 -0.029 0.000 0.825 369 V HN 0.687 nan 8.190 nan 0.000 0.484 370 A N 1.134 123.868 122.820 -0.143 0.000 1.881 370 A HA -0.340 3.981 4.320 0.002 0.000 0.219 370 A C 2.356 179.902 177.584 -0.065 0.000 1.215 370 A CA 2.634 54.510 52.037 -0.269 0.000 0.648 370 A CB -0.555 17.945 19.000 -0.833 0.000 0.832 370 A HN 0.509 nan 8.150 nan 0.000 0.455 371 K N -0.496 119.948 120.400 0.073 0.000 2.032 371 K HA -0.108 4.213 4.320 0.002 0.000 0.209 371 K C 1.838 178.473 176.600 0.058 0.000 1.048 371 K CA 1.686 58.049 56.287 0.126 0.000 0.927 371 K CB -0.352 32.234 32.500 0.143 0.000 0.712 371 K HN 0.487 nan 8.250 nan 0.000 0.441 372 L N 0.551 121.793 121.223 0.030 0.000 2.549 372 L HA -0.073 4.268 4.340 0.002 0.000 0.229 372 L C 0.665 177.539 176.870 0.006 0.000 1.158 372 L CA 0.734 55.584 54.840 0.016 0.000 0.842 372 L CB 0.071 42.135 42.059 0.008 0.000 0.952 372 L HN 0.061 nan 8.230 nan 0.000 0.452 373 T N 0.411 114.964 114.554 -0.001 0.000 3.444 373 T HA 0.470 4.822 4.350 0.002 0.000 0.265 373 T C 0.144 174.844 174.700 0.001 0.000 1.537 373 T CA -0.306 61.789 62.100 -0.010 0.000 1.530 373 T CB 0.443 69.292 68.868 -0.031 0.000 0.958 373 T HN 0.170 nan 8.240 nan 0.000 0.684 374 A N 0.247 123.079 122.820 0.020 0.000 2.316 374 A HA 0.698 5.019 4.320 0.002 0.000 0.284 374 A C 1.435 179.031 177.584 0.019 0.000 1.115 374 A CA 0.135 52.190 52.037 0.030 0.000 0.812 374 A CB -0.106 18.918 19.000 0.041 0.000 1.064 374 A HN 1.032 nan 8.150 nan 0.000 0.489 375 G N 0.177 108.989 108.800 0.020 0.000 2.203 375 G HA2 -0.208 3.753 3.960 0.002 0.000 0.263 375 G HA3 -0.208 3.753 3.960 0.002 0.000 0.263 375 G C 0.031 174.936 174.900 0.008 0.000 1.012 375 G CA 0.863 45.972 45.100 0.014 0.000 0.749 375 G HN 0.694 nan 8.290 nan 0.000 0.512 376 L N -1.232 119.993 121.223 0.003 0.000 2.365 376 L HA 0.766 5.108 4.340 0.002 0.000 0.267 376 L C 1.578 178.446 176.870 -0.003 0.000 1.033 376 L CA -0.446 54.392 54.840 -0.003 0.000 0.802 376 L CB 1.222 43.275 42.059 -0.010 0.000 1.267 376 L HN 0.203 nan 8.230 nan 0.000 0.457 377 A N 0.448 123.264 122.820 -0.007 0.000 3.325 377 A HA 0.537 4.858 4.320 0.002 0.000 0.187 377 A C 1.085 178.664 177.584 -0.009 0.000 1.800 377 A CA 0.984 53.019 52.037 -0.005 0.000 0.766 377 A CB -0.797 18.200 19.000 -0.006 0.000 1.206 377 A HN 0.859 nan 8.150 nan 0.000 0.449 378 G N -3.316 105.473 108.800 -0.017 0.000 4.259 378 G HA2 0.346 4.308 3.960 0.002 0.000 0.193 378 G HA3 0.346 4.308 3.960 0.002 0.000 0.193 378 G C 1.458 176.327 174.900 -0.052 0.000 1.373 378 G CA 0.921 46.011 45.100 -0.017 0.000 1.011 378 G HN 1.231 nan 8.290 nan 0.000 0.408 379 A N 1.010 123.799 122.820 -0.052 0.000 2.054 379 A HA -0.122 4.200 4.320 0.002 0.000 0.223 379 A C 1.871 179.399 177.584 -0.093 0.000 1.169 379 A CA 2.556 54.539 52.037 -0.090 0.000 0.655 379 A CB -0.601 18.368 19.000 -0.052 0.000 0.812 379 A HN 0.365 nan 8.150 nan 0.000 0.462 380 D N -0.051 120.313 120.400 -0.060 0.000 2.081 380 D HA -0.132 4.509 4.640 0.002 0.000 0.194 380 D C 2.032 178.293 176.300 -0.065 0.000 0.986 380 D CA 1.583 55.552 54.000 -0.051 0.000 0.837 380 D CB -0.365 40.416 40.800 -0.032 0.000 0.985 380 D HN 0.463 nan 8.370 nan 0.000 0.448 381 L N 0.945 122.131 121.223 -0.062 0.000 2.013 381 L HA -0.222 4.119 4.340 0.002 0.000 0.212 381 L C 2.670 179.479 176.870 -0.102 0.000 1.073 381 L CA 1.457 56.260 54.840 -0.062 0.000 0.753 381 L CB -0.620 41.411 42.059 -0.046 0.000 0.890 381 L HN -0.021 nan 8.230 nan 0.000 0.432 382 A N 0.005 122.713 122.820 -0.187 0.000 2.042 382 A HA -0.256 4.065 4.320 0.002 0.000 0.222 382 A C 2.101 179.533 177.584 -0.253 0.000 1.167 382 A CA 2.123 53.920 52.037 -0.400 0.000 0.649 382 A CB -0.621 17.895 19.000 -0.808 0.000 0.809 382 A HN 0.512 nan 8.150 nan 0.000 0.457 383 N N 0.026 118.631 118.700 -0.157 0.000 2.083 383 N HA -0.074 4.667 4.740 0.002 0.000 0.190 383 N C 1.772 177.244 175.510 -0.063 0.000 1.047 383 N CA 1.505 54.498 53.050 -0.095 0.000 0.845 383 N CB -0.517 37.929 38.487 -0.069 0.000 1.025 383 N HN 0.528 nan 8.380 nan 0.000 0.428 384 I N 1.753 122.294 120.570 -0.050 0.000 2.178 384 I HA -0.379 3.792 4.170 0.002 0.000 0.243 384 I C 2.204 178.309 176.117 -0.019 0.000 1.019 384 I CA 1.423 62.707 61.300 -0.027 0.000 1.294 384 I CB -0.483 37.503 38.000 -0.023 0.000 0.996 384 I HN 0.132 nan 8.210 nan 0.000 0.415 385 I N 0.483 121.039 120.570 -0.025 0.000 2.099 385 I HA -0.357 3.814 4.170 0.002 0.000 0.239 385 I C 2.296 178.407 176.117 -0.010 0.000 1.066 385 I CA 2.414 63.710 61.300 -0.007 0.000 1.324 385 I CB -0.529 37.477 38.000 0.011 0.000 1.037 385 I HN 0.365 nan 8.210 nan 0.000 0.401 386 N N 0.231 118.918 118.700 -0.023 0.000 2.512 386 N HA -0.209 4.532 4.740 0.002 0.000 0.183 386 N C 1.665 177.161 175.510 -0.023 0.000 1.073 386 N CA 0.624 53.662 53.050 -0.021 0.000 0.911 386 N CB 0.135 38.607 38.487 -0.025 0.000 0.964 386 N HN 0.175 nan 8.380 nan 0.000 0.447 387 E N 0.034 120.221 120.200 -0.021 0.000 2.122 387 E HA 0.150 4.502 4.350 0.002 0.000 0.190 387 E C 1.787 178.386 176.600 -0.003 0.000 0.977 387 E CA 0.923 57.315 56.400 -0.013 0.000 0.820 387 E CB -0.367 29.326 29.700 -0.012 0.000 0.770 387 E HN 0.414 nan 8.360 nan 0.000 0.462 388 A N 1.046 123.870 122.820 0.007 0.000 1.883 388 A HA -0.112 4.209 4.320 0.002 0.000 0.217 388 A C 2.443 180.009 177.584 -0.029 0.000 1.186 388 A CA 2.264 54.318 52.037 0.027 0.000 0.624 388 A CB -1.132 17.899 19.000 0.052 0.000 0.822 388 A HN 0.359 nan 8.150 nan 0.000 0.444 389 A N -0.233 122.561 122.820 -0.044 0.000 1.865 389 A HA -0.094 4.227 4.320 0.002 0.000 0.217 389 A C 2.181 179.716 177.584 -0.080 0.000 1.191 389 A CA 1.606 53.597 52.037 -0.078 0.000 0.623 389 A CB -0.803 18.168 19.000 -0.048 0.000 0.826 389 A HN 0.481 nan 8.150 nan 0.000 0.444 390 L N -0.946 120.249 121.223 -0.048 0.000 2.051 390 L HA -0.243 4.098 4.340 0.002 0.000 0.214 390 L C 2.650 179.495 176.870 -0.042 0.000 1.076 390 L CA 1.727 56.544 54.840 -0.038 0.000 0.758 390 L CB -0.575 41.470 42.059 -0.024 0.000 0.890 390 L HN 0.601 nan 8.230 nan 0.000 0.433 391 L N -0.573 120.629 121.223 -0.035 0.000 2.072 391 L HA -0.063 4.278 4.340 0.002 0.000 0.205 391 L C 2.599 179.441 176.870 -0.047 0.000 1.079 391 L CA 1.683 56.519 54.840 -0.008 0.000 0.752 391 L CB -0.458 41.630 42.059 0.047 0.000 0.906 391 L HN 0.104 nan 8.230 nan 0.000 0.436 392 A N 0.309 123.000 122.820 -0.216 0.000 1.841 392 A HA -0.116 4.205 4.320 0.002 0.000 0.216 392 A C 2.368 179.841 177.584 -0.185 0.000 1.199 392 A CA 1.728 53.492 52.037 -0.455 0.000 0.621 392 A CB -1.878 16.629 19.000 -0.822 0.000 0.835 392 A HN 0.528 nan 8.150 nan 0.000 0.445 393 G N -0.976 107.741 108.800 -0.139 0.000 2.499 393 G HA2 -0.255 3.707 3.960 0.002 0.000 0.221 393 G HA3 -0.255 3.707 3.960 0.002 0.000 0.221 393 G C 1.684 176.558 174.900 -0.044 0.000 1.109 393 G CA 1.012 46.066 45.100 -0.076 0.000 0.749 393 G HN 0.586 nan 8.290 nan 0.000 0.568 394 R N -0.235 120.244 120.500 -0.035 0.000 2.153 394 R HA 0.053 4.395 4.340 0.002 0.000 0.218 394 R C 1.271 177.569 176.300 -0.003 0.000 1.072 394 R CA 0.636 56.727 56.100 -0.014 0.000 0.990 394 R CB -0.010 30.287 30.300 -0.006 0.000 0.889 394 R HN 0.219 nan 8.270 nan 0.000 0.452 395 N N 1.063 119.764 118.700 0.002 0.000 2.268 395 N HA -0.049 4.693 4.740 0.002 0.000 0.204 395 N C -0.199 175.317 175.510 0.011 0.000 1.124 395 N CA 0.084 53.146 53.050 0.020 0.000 0.838 395 N CB 0.233 38.754 38.487 0.057 0.000 0.994 395 N HN 0.101 nan 8.380 nan 0.000 0.489 396 N N 1.360 120.055 118.700 -0.008 0.000 2.716 396 N HA -0.209 4.533 4.740 0.002 0.000 0.250 396 N C -0.721 174.784 175.510 -0.008 0.000 1.033 396 N CA 0.639 53.682 53.050 -0.011 0.000 0.727 396 N CB -0.825 37.660 38.487 -0.003 0.000 0.950 396 N HN 0.342 nan 8.380 nan 0.000 0.541 397 Q N 0.346 120.133 119.800 -0.022 0.000 2.259 397 Q HA 0.306 4.648 4.340 0.002 0.000 0.246 397 Q C 0.424 176.399 176.000 -0.042 0.000 0.920 397 Q CA -0.021 55.774 55.803 -0.014 0.000 0.895 397 Q CB 0.726 29.474 28.738 0.016 0.000 1.220 397 Q HN 0.343 nan 8.270 nan 0.000 0.439 398 K N 1.369 121.759 120.400 -0.017 0.000 3.147 398 K HA 0.343 4.665 4.320 0.002 0.000 0.214 398 K C -0.237 176.355 176.600 -0.013 0.000 1.221 398 K CA -0.274 56.000 56.287 -0.021 0.000 1.117 398 K CB 0.864 33.358 32.500 -0.010 0.000 1.278 398 K HN 0.348 nan 8.250 nan 0.000 0.479 399 E N 0.067 120.253 120.200 -0.023 0.000 2.521 399 E HA 0.012 4.364 4.350 0.002 0.000 0.199 399 E C -0.461 176.137 176.600 -0.004 0.000 1.006 399 E CA 0.295 56.695 56.400 0.000 0.000 1.630 399 E CB 1.031 30.752 29.700 0.035 0.000 2.725 399 E HN 0.087 nan 8.360 nan 0.000 1.103 400 V N 3.182 123.059 119.914 -0.061 0.000 5.406 400 V HA -0.296 3.825 4.120 0.002 0.000 0.323 400 V C -0.103 176.093 176.094 0.171 0.000 0.668 400 V CA 0.915 63.187 62.300 -0.046 0.000 1.227 400 V CB -1.504 30.287 31.823 -0.054 0.000 1.455 400 V HN 0.147 nan 8.190 nan 0.000 0.456 401 R N 2.365 123.139 120.500 0.456 0.000 2.531 401 R HA 0.479 4.821 4.340 0.002 0.000 0.273 401 R C 1.203 177.596 176.300 0.155 0.000 1.070 401 R CA -0.238 56.005 56.100 0.239 0.000 1.112 401 R CB 0.244 30.618 30.300 0.124 0.000 1.049 401 R HN 0.600 nan 8.270 nan 0.000 0.508 402 Q N 1.647 121.479 119.800 0.053 0.000 2.156 402 Q HA -0.358 3.983 4.340 0.002 0.000 0.211 402 Q C 1.666 177.649 176.000 -0.028 0.000 0.995 402 Q CA 2.252 58.066 55.803 0.019 0.000 0.877 402 Q CB -0.165 28.576 28.738 0.005 0.000 0.920 402 Q HN 0.674 nan 8.270 nan 0.000 0.416 403 Q N -1.568 118.162 119.800 -0.117 0.000 2.308 403 Q HA -0.244 4.098 4.340 0.002 0.000 0.209 403 Q C 1.270 177.108 176.000 -0.270 0.000 0.985 403 Q CA 1.639 57.313 55.803 -0.216 0.000 0.881 403 Q CB -0.037 28.516 28.738 -0.308 0.000 0.917 403 Q HN 0.686 nan 8.270 nan 0.000 0.443 404 H N -0.740 118.329 119.070 -0.001 0.000 2.418 404 H HA -0.000 4.558 4.556 0.005 0.000 0.300 404 H C 2.125 177.450 175.328 -0.005 0.000 1.041 404 H CA 0.515 56.561 56.048 -0.003 0.000 1.364 404 H CB 0.148 29.909 29.762 -0.003 0.000 1.439 404 H HN 0.240 nan 8.280 nan 0.000 0.540 405 L N 1.361 122.655 121.223 0.117 0.000 2.012 405 L HA -0.176 4.166 4.340 0.002 0.000 0.210 405 L C 2.272 179.159 176.870 0.028 0.000 1.073 405 L CA 1.561 56.435 54.840 0.057 0.000 0.748 405 L CB -0.511 41.572 42.059 0.040 0.000 0.891 405 L HN 0.248 nan 8.230 nan 0.000 0.431 406 K N -0.187 120.220 120.400 0.012 0.000 2.057 406 K HA -0.238 4.083 4.320 0.002 0.000 0.206 406 K C 1.883 178.481 176.600 -0.003 0.000 1.050 406 K CA 1.445 57.730 56.287 -0.002 0.000 0.935 406 K CB -0.082 32.409 32.500 -0.015 0.000 0.715 406 K HN 0.175 nan 8.250 nan 0.000 0.439 407 E N 1.437 121.633 120.200 -0.005 0.000 2.160 407 E HA -0.138 4.213 4.350 0.002 0.000 0.195 407 E C 0.922 177.531 176.600 0.015 0.000 0.991 407 E CA 1.030 57.430 56.400 -0.001 0.000 0.810 407 E CB -0.034 29.664 29.700 -0.004 0.000 0.742 407 E HN 0.299 nan 8.360 nan 0.000 0.466 408 A N -0.007 122.828 122.820 0.024 0.000 2.668 408 A HA 0.152 4.474 4.320 0.002 0.000 0.223 408 A C 1.260 178.848 177.584 0.006 0.000 1.896 408 A CA 0.600 52.646 52.037 0.015 0.000 0.922 408 A CB -0.545 18.463 19.000 0.015 0.000 1.713 408 A HN 0.606 nan 8.150 nan 0.000 0.750 409 V N -0.174 119.741 119.914 0.001 0.000 2.888 409 V HA -0.240 3.882 4.120 0.002 0.000 0.152 409 V C 1.121 177.215 176.094 -0.001 0.000 0.471 409 V CA 2.077 64.375 62.300 -0.002 0.000 1.184 409 V CB -2.196 29.625 31.823 -0.002 0.000 1.371 409 V HN 0.916 nan 8.190 nan 0.000 1.055 410 E N -0.158 120.042 120.200 0.000 0.000 2.501 410 E HA 0.091 4.442 4.350 0.002 0.000 0.200 410 E C 1.789 178.389 176.600 -0.001 0.000 1.016 410 E CA -0.205 56.195 56.400 0.001 0.000 0.921 410 E CB 0.221 29.922 29.700 0.002 0.000 1.034 410 E HN 0.729 nan 8.360 nan 0.000 0.468 411 R N -0.365 120.134 120.500 -0.003 0.000 2.189 411 R HA 0.027 4.368 4.340 0.002 0.000 0.218 411 R C 1.373 177.670 176.300 -0.005 0.000 1.074 411 R CA 0.742 56.839 56.100 -0.005 0.000 0.991 411 R CB -0.094 30.200 30.300 -0.009 0.000 0.883 411 R HN -0.008 nan 8.270 nan 0.000 0.457 412 G N 1.413 110.211 108.800 -0.003 0.000 2.764 412 G HA2 0.148 4.110 3.960 0.002 0.000 0.278 412 G HA3 0.148 4.110 3.960 0.002 0.000 0.278 412 G C 0.298 175.198 174.900 -0.001 0.000 0.686 412 G CA 0.155 45.254 45.100 -0.002 0.000 2.105 412 G HN 0.142 nan 8.290 nan 0.000 0.562 413 I N 0.310 120.879 120.570 -0.002 0.000 4.449 413 I HA 0.501 4.672 4.170 0.002 0.000 0.240 413 I C 2.001 178.118 176.117 -0.001 0.000 0.615 413 I CA -0.417 60.883 61.300 -0.001 0.000 2.872 413 I CB -0.471 37.528 38.000 -0.002 0.000 1.471 413 I HN 0.221 nan 8.210 nan 0.000 0.526 414 A N 0.699 123.518 122.820 -0.002 0.000 3.051 414 A HA 0.447 4.768 4.320 0.002 0.000 0.187 414 A C 1.398 178.981 177.584 -0.002 0.000 1.690 414 A CA 0.777 52.813 52.037 -0.001 0.000 0.677 414 A CB -1.422 17.577 19.000 -0.002 0.000 1.164 414 A HN 1.314 nan 8.150 nan 0.000 0.473 415 G N -1.411 107.388 108.800 -0.002 0.000 2.368 415 G HA2 0.012 3.974 3.960 0.002 0.000 0.290 415 G HA3 0.012 3.974 3.960 0.002 0.000 0.290 415 G C -0.510 174.390 174.900 -0.001 0.000 1.098 415 G CA 0.458 45.557 45.100 -0.002 0.000 1.073 415 G HN 0.882 nan 8.290 nan 0.000 0.511 416 L N -0.420 120.802 121.223 -0.001 0.000 2.545 416 L HA 0.703 5.045 4.340 0.002 0.000 0.258 416 L C -0.474 176.395 176.870 -0.002 0.000 0.942 416 L CA -1.040 53.799 54.840 -0.001 0.000 0.855 416 L CB 2.148 44.206 42.059 -0.001 0.000 1.374 416 L HN 0.380 nan 8.230 nan 0.000 0.411 417 E N 3.708 123.907 120.200 -0.002 0.000 2.266 417 E HA 0.545 4.897 4.350 0.002 0.000 0.268 417 E C -1.877 174.722 176.600 -0.002 0.000 0.879 417 E CA -0.732 55.667 56.400 -0.002 0.000 0.762 417 E CB 2.578 32.276 29.700 -0.002 0.000 1.199 417 E HN 0.447 nan 8.360 nan 0.000 0.422 418 K N 0.000 120.399 120.400 -0.002 0.000 2.780 418 K HA 0.000 4.321 4.320 0.002 0.000 0.191 418 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 418 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543