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 3nfi_1_C DATA FIRST_RESID 184 DATA SEQUENCE NDRPTPLANI DATDVEQIYP IESIIPKKEL QFIRVSSILK EADKEKKLEL DATA SEQUENCE FPYQNNSKYV AKKLDSLTQP SQXTKLQXLY YLSLLLGVYE NRRVNNKTKL DATA SEQUENCE LERLNSPPEI LVDGILSRFT VIKPGXXXXX XDRSYFIDPQ NEDKILCYIL DATA SEQUENCE AIIXHLDNFI VEITPLAHEL NLKPSKVVSL FRVLGAIVKG ATVAQAEAFG DATA SEQUENCE IPKSTAASYK IATXKVPFKL 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 184 N HA 0.000 nan 4.740 nan 0.000 0.220 184 N C 0.000 175.462 175.510 -0.080 0.000 1.280 184 N CA 0.000 52.994 53.050 -0.093 0.000 0.885 184 N CB 0.000 38.435 38.487 -0.087 0.000 1.341 185 D N 0.748 121.127 120.400 -0.036 0.000 2.117 185 D HA -0.080 4.560 4.640 0.000 0.000 0.198 185 D C 0.799 177.097 176.300 -0.004 0.000 0.982 185 D CA 0.791 54.780 54.000 -0.018 0.000 0.828 185 D CB -0.211 40.588 40.800 -0.002 0.000 0.967 185 D HN 0.288 nan 8.370 nan 0.000 0.464 186 R N 2.120 122.627 120.500 0.012 0.000 2.538 186 R HA -0.012 4.328 4.340 0.000 0.000 0.282 186 R C -1.517 174.813 176.300 0.050 0.000 1.009 186 R CA -0.602 55.521 56.100 0.039 0.000 1.063 186 R CB 0.848 31.183 30.300 0.058 0.000 0.945 186 R HN -0.029 nan 8.270 nan 0.000 0.414 187 P HA -0.060 nan 4.420 nan 0.000 0.229 187 P C -0.062 177.310 177.300 0.119 0.000 1.160 187 P CA 0.873 64.016 63.100 0.073 0.000 0.777 187 P CB 0.167 31.896 31.700 0.049 0.000 0.814 188 T N -3.847 110.759 114.554 0.086 0.000 2.952 188 T HA 0.588 4.938 4.350 0.000 0.000 0.286 188 T C -2.918 171.748 174.700 -0.057 0.000 1.024 188 T CA -2.582 59.506 62.100 -0.021 0.000 1.029 188 T CB 1.292 70.154 68.868 -0.009 0.000 1.094 188 T HN -0.238 nan 8.240 nan 0.000 0.515 189 P HA 0.235 nan 4.420 nan 0.000 0.271 189 P C -0.492 176.848 177.300 0.066 0.000 1.233 189 P CA -0.784 62.108 63.100 -0.347 0.000 0.789 189 P CB 0.217 31.529 31.700 -0.646 0.000 0.951 190 L N 1.382 122.671 121.223 0.109 0.000 2.500 190 L HA 0.314 4.654 4.340 0.000 0.000 0.272 190 L C 0.083 177.021 176.870 0.113 0.000 1.149 190 L CA 0.083 54.993 54.840 0.117 0.000 0.897 190 L CB -0.942 41.158 42.059 0.069 0.000 1.178 190 L HN 0.375 nan 8.230 nan 0.000 0.473 191 A N 4.290 127.138 122.820 0.046 0.000 2.340 191 A HA 0.338 4.658 4.320 0.000 0.000 0.268 191 A C 0.030 177.468 177.584 -0.244 0.000 1.100 191 A CA -0.521 51.320 52.037 -0.326 0.000 0.803 191 A CB 0.123 18.812 19.000 -0.518 0.000 1.043 191 A HN 0.771 nan 8.150 nan 0.000 0.488 192 N N 2.079 120.579 118.700 -0.334 0.000 2.558 192 N HA 0.163 4.903 4.740 0.000 0.000 0.233 192 N C 0.799 176.178 175.510 -0.218 0.000 1.038 192 N CA -0.559 52.372 53.050 -0.198 0.000 0.934 192 N CB 0.161 38.556 38.487 -0.154 0.000 1.175 192 N HN 0.592 nan 8.380 nan 0.000 0.512 193 I N -0.917 119.595 120.570 -0.097 0.000 2.567 193 I HA -0.024 4.147 4.170 0.000 0.000 0.257 193 I C 0.048 176.174 176.117 0.014 0.000 1.184 193 I CA 1.282 62.601 61.300 0.031 0.000 1.451 193 I CB 0.093 38.166 38.000 0.122 0.000 1.089 193 I HN 0.102 nan 8.210 nan 0.000 0.441 194 D N 2.208 122.590 120.400 -0.028 0.000 2.325 194 D HA 0.316 4.956 4.640 0.000 0.000 0.225 194 D C 0.967 177.239 176.300 -0.047 0.000 1.096 194 D CA 0.262 54.247 54.000 -0.024 0.000 0.844 194 D CB 0.308 41.097 40.800 -0.018 0.000 0.925 194 D HN 0.473 nan 8.370 nan 0.000 0.513 195 A N 0.625 123.393 122.820 -0.085 0.000 2.565 195 A HA 0.186 4.506 4.320 0.000 0.000 0.237 195 A C 1.516 179.053 177.584 -0.078 0.000 1.053 195 A CA 0.440 52.415 52.037 -0.104 0.000 0.755 195 A CB 0.192 19.085 19.000 -0.178 0.000 0.980 195 A HN 0.217 nan 8.150 nan 0.000 0.506 196 T N -1.163 113.350 114.554 -0.069 0.000 3.069 196 T HA 0.227 4.577 4.350 0.000 0.000 0.252 196 T C -0.028 174.629 174.700 -0.071 0.000 1.053 196 T CA 0.303 62.370 62.100 -0.056 0.000 0.964 196 T CB 0.019 68.864 68.868 -0.039 0.000 1.005 196 T HN 0.564 nan 8.240 nan 0.000 0.532 197 D N 0.606 120.946 120.400 -0.099 0.000 2.780 197 D HA 0.248 4.888 4.640 0.000 0.000 0.242 197 D C 0.920 177.087 176.300 -0.221 0.000 1.135 197 D CA -0.538 53.385 54.000 -0.128 0.000 0.859 197 D CB 2.974 43.722 40.800 -0.087 0.000 1.530 197 D HN -0.118 nan 8.370 nan 0.000 0.493 198 V N 2.873 122.584 119.914 -0.337 0.000 2.380 198 V HA -0.264 3.856 4.120 0.000 0.000 0.251 198 V C 1.730 177.354 176.094 -0.784 0.000 1.063 198 V CA 2.051 63.974 62.300 -0.628 0.000 1.055 198 V CB -0.219 31.095 31.823 -0.848 0.000 0.657 198 V HN 0.500 nan 8.190 nan 0.000 0.455 199 E N -1.035 118.856 120.200 -0.515 0.000 2.338 199 E HA -0.191 4.159 4.350 0.000 0.000 0.197 199 E C 1.902 178.535 176.600 0.054 0.000 1.007 199 E CA 0.810 57.157 56.400 -0.089 0.000 0.849 199 E CB -0.075 29.713 29.700 0.146 0.000 0.774 199 E HN 0.620 nan 8.360 nan 0.000 0.506 200 Q N -0.108 119.642 119.800 -0.083 0.000 2.360 200 Q HA 0.114 4.454 4.340 0.000 0.000 0.202 200 Q C 1.971 177.874 176.000 -0.162 0.000 0.915 200 Q CA 0.081 55.845 55.803 -0.065 0.000 0.943 200 Q CB 0.380 29.078 28.738 -0.066 0.000 1.064 200 Q HN 0.403 nan 8.270 nan 0.000 0.511 201 I N -0.519 119.876 120.570 -0.292 0.000 2.142 201 I HA -0.241 3.929 4.170 0.000 0.000 0.240 201 I C 0.183 175.916 176.117 -0.641 0.000 1.078 201 I CA 1.321 62.267 61.300 -0.590 0.000 1.343 201 I CB 0.034 37.545 38.000 -0.815 0.000 1.046 201 I HN 0.035 nan 8.210 nan 0.000 0.405 202 Y N 1.876 122.133 120.300 -0.071 0.000 2.919 202 Y HA 0.349 4.899 4.550 0.000 0.000 0.341 202 Y C -2.229 173.776 175.900 0.175 0.000 1.045 202 Y CA -3.566 54.547 58.100 0.022 0.000 1.218 202 Y CB -0.323 38.164 38.460 0.046 0.000 1.137 202 Y HN 0.005 nan 8.280 nan 0.000 0.577 203 P HA 0.037 nan 4.420 nan 0.000 0.270 203 P C 1.433 178.772 177.300 0.065 0.000 1.223 203 P CA -0.084 63.098 63.100 0.137 0.000 0.785 203 P CB 1.686 33.419 31.700 0.055 0.000 0.923 204 I N 1.232 121.779 120.570 -0.037 0.000 2.185 204 I HA -0.308 3.863 4.170 0.000 0.000 0.246 204 I C 2.192 178.280 176.117 -0.048 0.000 1.088 204 I CA 1.799 63.035 61.300 -0.107 0.000 1.347 204 I CB -0.219 37.703 38.000 -0.131 0.000 1.041 204 I HN 0.443 nan 8.210 nan 0.000 0.415 205 E N 0.655 120.845 120.200 -0.017 0.000 2.265 205 E HA -0.230 4.120 4.350 0.000 0.000 0.196 205 E C 1.951 178.566 176.600 0.026 0.000 0.996 205 E CA 1.627 58.026 56.400 -0.002 0.000 0.832 205 E CB -0.635 29.066 29.700 0.001 0.000 0.756 205 E HN 0.675 nan 8.360 nan 0.000 0.491 206 S N 0.518 116.243 115.700 0.042 0.000 2.446 206 S HA 0.034 4.505 4.470 0.000 0.000 0.225 206 S C 2.129 176.780 174.600 0.085 0.000 1.016 206 S CA 0.355 58.595 58.200 0.067 0.000 0.943 206 S CB -0.424 62.825 63.200 0.082 0.000 0.786 206 S HN 0.262 nan 8.310 nan 0.000 0.508 207 I N 0.661 121.264 120.570 0.054 0.000 2.400 207 I HA 0.272 4.442 4.170 0.000 0.000 0.248 207 I C 0.157 176.384 176.117 0.182 0.000 1.109 207 I CA 0.779 62.149 61.300 0.115 0.000 1.425 207 I CB 0.058 38.072 38.000 0.024 0.000 1.094 207 I HN 0.214 nan 8.210 nan 0.000 0.425 208 I N 1.046 121.597 120.570 -0.031 0.000 2.468 208 I HA 0.314 4.484 4.170 0.000 0.000 0.285 208 I C -2.614 173.461 176.117 -0.070 0.000 1.039 208 I CA -2.084 59.103 61.300 -0.187 0.000 1.074 208 I CB 1.664 39.380 38.000 -0.473 0.000 1.228 208 I HN -0.268 nan 8.210 nan 0.000 0.436 209 P HA 0.039 nan 4.420 nan 0.000 0.266 209 P C 0.502 177.800 177.300 -0.002 0.000 1.195 209 P CA -0.297 62.809 63.100 0.010 0.000 0.768 209 P CB 0.889 32.609 31.700 0.034 0.000 0.838 210 K N 4.287 124.687 120.400 -0.001 0.000 2.127 210 K HA -0.244 4.076 4.320 0.000 0.000 0.208 210 K C 1.796 178.405 176.600 0.015 0.000 1.047 210 K CA 1.906 58.189 56.287 -0.007 0.000 0.927 210 K CB -0.382 32.112 32.500 -0.009 0.000 0.716 210 K HN 0.278 nan 8.250 nan 0.000 0.450 211 K N 0.248 120.676 120.400 0.047 0.000 2.113 211 K HA -0.218 4.102 4.320 0.000 0.000 0.208 211 K C 1.551 178.279 176.600 0.214 0.000 1.047 211 K CA 2.089 58.439 56.287 0.106 0.000 0.928 211 K CB -0.013 32.543 32.500 0.093 0.000 0.716 211 K HN 0.344 nan 8.250 nan 0.000 0.446 212 E N 0.070 120.365 120.200 0.159 0.000 2.140 212 E HA -0.102 4.248 4.350 0.000 0.000 0.191 212 E C 1.901 178.616 176.600 0.191 0.000 0.973 212 E CA 0.324 56.855 56.400 0.217 0.000 0.829 212 E CB -0.040 29.726 29.700 0.110 0.000 0.781 212 E HN 0.135 nan 8.360 nan 0.000 0.466 213 L N 2.321 123.571 121.223 0.044 0.000 2.081 213 L HA -0.283 4.057 4.340 0.000 0.000 0.212 213 L C 2.501 179.349 176.870 -0.037 0.000 1.080 213 L CA 2.036 56.861 54.840 -0.026 0.000 0.754 213 L CB -0.546 41.472 42.059 -0.067 0.000 0.893 213 L HN 0.149 nan 8.230 nan 0.000 0.433 214 Q N -1.996 117.761 119.800 -0.071 0.000 2.234 214 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 214 Q C 1.859 177.673 176.000 -0.310 0.000 0.980 214 Q CA 2.062 57.734 55.803 -0.219 0.000 0.869 214 Q CB -0.824 27.722 28.738 -0.319 0.000 0.912 214 Q HN 0.505 nan 8.270 nan 0.000 0.436 215 F N 1.205 121.118 119.950 -0.062 0.000 2.748 215 F HA 0.231 4.758 4.527 0.000 0.000 0.299 215 F C 0.619 176.340 175.800 -0.133 0.000 1.154 215 F CA 0.057 58.016 58.000 -0.067 0.000 1.446 215 F CB 0.240 39.223 39.000 -0.027 0.000 1.112 215 F HN -0.017 nan 8.300 nan 0.000 0.584 216 I N 1.722 122.256 120.570 -0.061 0.000 2.278 216 I HA 0.144 4.315 4.170 0.000 0.000 0.296 216 I C -0.071 175.868 176.117 -0.298 0.000 1.121 216 I CA -0.005 61.125 61.300 -0.284 0.000 1.267 216 I CB 0.068 37.929 38.000 -0.231 0.000 1.447 216 I HN -0.116 nan 8.210 nan 0.000 0.509 217 R N 4.986 125.294 120.500 -0.321 0.000 2.215 217 R HA 0.269 4.610 4.340 0.000 0.000 0.336 217 R C 0.803 176.955 176.300 -0.246 0.000 0.996 217 R CA -0.299 55.669 56.100 -0.221 0.000 0.847 217 R CB 1.587 31.802 30.300 -0.142 0.000 1.127 217 R HN 0.627 nan 8.270 nan 0.000 0.465 218 V N -0.767 119.038 119.914 -0.180 0.000 3.528 218 V HA 0.092 4.212 4.120 0.000 0.000 0.294 218 V C 1.322 177.375 176.094 -0.068 0.000 1.404 218 V CA 0.224 62.440 62.300 -0.139 0.000 1.065 218 V CB 1.035 32.787 31.823 -0.117 0.000 0.904 218 V HN 0.539 nan 8.190 nan 0.000 0.435 219 S N 1.808 117.472 115.700 -0.059 0.000 2.374 219 S HA -0.220 4.250 4.470 0.000 0.000 0.227 219 S C 2.147 176.737 174.600 -0.017 0.000 1.037 219 S CA 2.282 60.462 58.200 -0.032 0.000 1.024 219 S CB -0.436 62.744 63.200 -0.033 0.000 0.861 219 S HN 0.720 nan 8.310 nan 0.000 0.456 220 S N 1.285 116.972 115.700 -0.023 0.000 2.382 220 S HA -0.015 4.456 4.470 0.000 0.000 0.228 220 S C 1.771 176.378 174.600 0.012 0.000 1.027 220 S CA 1.024 59.221 58.200 -0.005 0.000 0.991 220 S CB -0.406 62.790 63.200 -0.006 0.000 0.823 220 S HN 0.420 nan 8.310 nan 0.000 0.469 221 I N 1.181 121.755 120.570 0.007 0.000 2.202 221 I HA -0.177 3.993 4.170 0.000 0.000 0.242 221 I C 2.072 178.227 176.117 0.063 0.000 1.091 221 I CA 1.081 62.410 61.300 0.049 0.000 1.368 221 I CB -0.370 37.650 38.000 0.034 0.000 1.058 221 I HN 0.220 nan 8.210 nan 0.000 0.410 222 L N 0.407 121.654 121.223 0.041 0.000 2.046 222 L HA -0.227 4.113 4.340 0.000 0.000 0.208 222 L C 2.509 179.399 176.870 0.032 0.000 1.077 222 L CA 1.562 56.426 54.840 0.040 0.000 0.747 222 L CB -0.525 41.549 42.059 0.025 0.000 0.896 222 L HN 0.178 nan 8.230 nan 0.000 0.432 223 K N -0.484 119.930 120.400 0.024 0.000 2.148 223 K HA -0.064 4.256 4.320 0.000 0.000 0.204 223 K C 0.489 177.104 176.600 0.025 0.000 1.050 223 K CA 0.407 56.706 56.287 0.020 0.000 0.942 223 K CB 0.045 32.552 32.500 0.012 0.000 0.724 223 K HN 0.161 nan 8.250 nan 0.000 0.446 224 E N 0.130 120.351 120.200 0.034 0.000 2.384 224 E HA 0.002 4.352 4.350 0.000 0.000 0.266 224 E C 0.495 177.118 176.600 0.038 0.000 1.012 224 E CA 0.043 56.466 56.400 0.038 0.000 0.901 224 E CB 1.463 31.194 29.700 0.052 0.000 0.967 224 E HN 0.193 nan 8.360 nan 0.000 0.435 225 A N 4.221 127.060 122.820 0.030 0.000 1.924 225 A HA -0.020 4.300 4.320 0.000 0.000 0.211 225 A C 0.541 178.141 177.584 0.027 0.000 1.198 225 A CA 0.394 52.447 52.037 0.026 0.000 0.657 225 A CB 0.227 19.239 19.000 0.019 0.000 0.852 225 A HN 0.436 nan 8.150 nan 0.000 0.454 226 D N 0.110 120.526 120.400 0.027 0.000 2.348 226 D HA 0.209 4.849 4.640 0.000 0.000 0.253 226 D C 0.841 177.160 176.300 0.031 0.000 1.161 226 D CA 0.040 54.054 54.000 0.024 0.000 0.876 226 D CB 1.679 42.492 40.800 0.021 0.000 1.160 226 D HN 0.224 nan 8.370 nan 0.000 0.459 227 K N 2.618 123.032 120.400 0.022 0.000 2.044 227 K HA -0.227 4.093 4.320 0.000 0.000 0.210 227 K C 1.332 177.945 176.600 0.022 0.000 1.049 227 K CA 1.594 57.892 56.287 0.018 0.000 0.927 227 K CB 0.134 32.633 32.500 -0.002 0.000 0.713 227 K HN 0.411 nan 8.250 nan 0.000 0.443 228 E N 0.009 120.218 120.200 0.015 0.000 2.085 228 E HA -0.194 4.156 4.350 0.000 0.000 0.194 228 E C 1.966 178.588 176.600 0.036 0.000 0.994 228 E CA 1.136 57.544 56.400 0.015 0.000 0.801 228 E CB -0.003 29.702 29.700 0.008 0.000 0.743 228 E HN 0.229 nan 8.360 nan 0.000 0.453 229 K N 0.978 121.403 120.400 0.043 0.000 2.103 229 K HA -0.070 4.250 4.320 0.000 0.000 0.204 229 K C 2.004 178.658 176.600 0.089 0.000 1.052 229 K CA 0.760 57.080 56.287 0.055 0.000 0.945 229 K CB -0.054 32.472 32.500 0.043 0.000 0.722 229 K HN 0.068 nan 8.250 nan 0.000 0.443 230 K N 0.892 121.357 120.400 0.108 0.000 2.026 230 K HA -0.066 4.255 4.320 0.000 0.000 0.208 230 K C 2.286 179.070 176.600 0.307 0.000 1.048 230 K CA 0.989 57.387 56.287 0.184 0.000 0.929 230 K CB -0.187 32.422 32.500 0.182 0.000 0.713 230 K HN 0.023 nan 8.250 nan 0.000 0.439 231 L N 0.937 122.283 121.223 0.204 0.000 2.083 231 L HA -0.193 4.147 4.340 0.000 0.000 0.209 231 L C 2.441 179.440 176.870 0.216 0.000 1.083 231 L CA 1.046 55.989 54.840 0.172 0.000 0.752 231 L CB -0.222 41.828 42.059 -0.016 0.000 0.899 231 L HN 0.169 nan 8.230 nan 0.000 0.433 232 E N 0.387 120.668 120.200 0.135 0.000 2.265 232 E HA -0.182 4.168 4.350 0.000 0.000 0.196 232 E C 1.952 178.628 176.600 0.126 0.000 0.996 232 E CA 1.051 57.510 56.400 0.099 0.000 0.832 232 E CB -0.170 29.566 29.700 0.060 0.000 0.756 232 E HN 0.445 nan 8.360 nan 0.000 0.491 233 L N -0.407 120.917 121.223 0.168 0.000 2.492 233 L HA 0.104 4.444 4.340 0.000 0.000 0.223 233 L C 0.310 177.229 176.870 0.081 0.000 1.132 233 L CA -0.355 54.553 54.840 0.113 0.000 0.850 233 L CB -0.126 41.975 42.059 0.070 0.000 0.966 233 L HN 0.004 nan 8.230 nan 0.000 0.454 234 F N 1.317 121.286 119.950 0.031 0.000 2.450 234 F HA 0.125 4.652 4.527 0.000 0.000 0.339 234 F C -0.946 174.751 175.800 -0.171 0.000 1.146 234 F CA -1.764 56.179 58.000 -0.096 0.000 1.267 234 F CB 0.051 38.998 39.000 -0.088 0.000 1.178 234 F HN -0.176 nan 8.300 nan 0.000 0.585 235 P HA -0.116 nan 4.420 nan 0.000 0.236 235 P C -0.795 176.536 177.300 0.052 0.000 1.177 235 P CA 1.286 64.291 63.100 -0.160 0.000 0.773 235 P CB 0.162 31.637 31.700 -0.374 0.000 0.878 236 Y N 0.073 120.334 120.300 -0.066 0.000 2.470 236 Y HA 0.335 4.886 4.550 0.000 0.000 0.341 236 Y C 0.732 176.622 175.900 -0.016 0.000 1.021 236 Y CA -0.680 57.394 58.100 -0.045 0.000 1.025 236 Y CB 1.620 40.040 38.460 -0.068 0.000 1.266 236 Y HN -0.355 nan 8.280 nan 0.000 0.448 237 Q N 2.318 121.765 119.800 -0.589 0.000 2.322 237 Q HA 0.154 4.494 4.340 0.000 0.000 0.250 237 Q C 0.562 176.183 176.000 -0.632 0.000 0.853 237 Q CA 0.218 55.745 55.803 -0.461 0.000 0.951 237 Q CB 0.524 29.131 28.738 -0.218 0.000 1.114 237 Q HN 0.755 nan 8.270 nan 0.000 0.523 238 N N 1.875 119.916 118.700 -1.099 0.000 2.609 238 N HA -0.073 4.667 4.740 0.000 0.000 0.190 238 N C -0.160 175.131 175.510 -0.366 0.000 1.157 238 N CA 0.515 53.191 53.050 -0.623 0.000 0.918 238 N CB 0.166 38.462 38.487 -0.318 0.000 0.978 238 N HN 0.140 nan 8.380 nan 0.000 0.448 239 N N -0.524 117.940 118.700 -0.394 0.000 2.594 239 N HA 0.063 4.804 4.740 0.000 0.000 0.280 239 N C -0.736 174.738 175.510 -0.061 0.000 1.156 239 N CA -0.295 52.722 53.050 -0.055 0.000 0.831 239 N CB 1.064 39.660 38.487 0.181 0.000 1.379 239 N HN -0.207 nan 8.380 nan 0.000 0.536 240 S N 2.726 118.380 115.700 -0.076 0.000 2.780 240 S HA 0.186 4.656 4.470 0.000 0.000 0.248 240 S C 0.867 175.434 174.600 -0.054 0.000 1.036 240 S CA -0.131 58.012 58.200 -0.094 0.000 1.061 240 S CB 0.085 63.195 63.200 -0.150 0.000 1.037 240 S HN 0.516 nan 8.310 nan 0.000 0.584 241 K N 0.493 120.894 120.400 0.002 0.000 2.001 241 K HA -0.167 4.153 4.320 0.000 0.000 0.214 241 K C 1.703 178.327 176.600 0.040 0.000 1.050 241 K CA 2.106 58.412 56.287 0.031 0.000 0.934 241 K CB -0.639 31.908 32.500 0.079 0.000 0.718 241 K HN 0.494 nan 8.250 nan 0.000 0.443 242 Y N 1.761 122.047 120.300 -0.024 0.000 2.200 242 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 242 Y C 2.036 177.904 175.900 -0.054 0.000 1.137 242 Y CA 1.021 59.107 58.100 -0.023 0.000 1.163 242 Y CB -0.168 38.285 38.460 -0.013 0.000 0.988 242 Y HN -0.182 nan 8.280 nan 0.000 0.518 243 V N 0.660 120.568 119.914 -0.011 0.000 2.287 243 V HA -0.373 3.747 4.120 0.000 0.000 0.248 243 V C 2.700 178.630 176.094 -0.274 0.000 1.053 243 V CA 1.988 64.184 62.300 -0.173 0.000 1.027 243 V CB -1.667 30.006 31.823 -0.250 0.000 0.646 243 V HN 0.576 nan 8.190 nan 0.000 0.447 244 A N -0.565 122.127 122.820 -0.213 0.000 1.902 244 A HA -0.269 4.051 4.320 0.000 0.000 0.217 244 A C 2.364 179.854 177.584 -0.156 0.000 1.181 244 A CA 2.209 54.142 52.037 -0.174 0.000 0.623 244 A CB -0.485 18.444 19.000 -0.117 0.000 0.818 244 A HN 0.525 nan 8.150 nan 0.000 0.443 245 K N -0.619 119.671 120.400 -0.183 0.000 2.057 245 K HA -0.129 4.191 4.320 0.000 0.000 0.206 245 K C 1.911 178.381 176.600 -0.216 0.000 1.050 245 K CA 1.284 57.462 56.287 -0.181 0.000 0.935 245 K CB -0.082 32.302 32.500 -0.192 0.000 0.715 245 K HN 0.168 nan 8.250 nan 0.000 0.439 246 K N 0.896 121.094 120.400 -0.337 0.000 2.211 246 K HA -0.063 4.257 4.320 0.000 0.000 0.203 246 K C 2.089 178.622 176.600 -0.112 0.000 1.050 246 K CA 0.667 56.797 56.287 -0.262 0.000 0.945 246 K CB -0.151 32.133 32.500 -0.360 0.000 0.732 246 K HN 0.246 nan 8.250 nan 0.000 0.451 247 L N 1.192 122.352 121.223 -0.106 0.000 2.079 247 L HA -0.229 4.111 4.340 0.000 0.000 0.210 247 L C 1.688 178.553 176.870 -0.009 0.000 1.081 247 L CA 1.232 56.054 54.840 -0.029 0.000 0.752 247 L CB -0.362 41.666 42.059 -0.052 0.000 0.896 247 L HN 0.144 nan 8.230 nan 0.000 0.433 248 D N -0.734 119.646 120.400 -0.034 0.000 2.221 248 D HA -0.150 4.490 4.640 0.000 0.000 0.204 248 D C 2.214 178.511 176.300 -0.004 0.000 0.982 248 D CA 1.305 55.294 54.000 -0.018 0.000 0.857 248 D CB 0.123 40.906 40.800 -0.028 0.000 0.934 248 D HN 0.240 nan 8.370 nan 0.000 0.475 249 S N -0.358 115.338 115.700 -0.007 0.000 2.486 249 S HA 0.125 4.596 4.470 0.000 0.000 0.220 249 S C 1.144 175.759 174.600 0.025 0.000 1.011 249 S CA -0.069 58.136 58.200 0.008 0.000 0.921 249 S CB 0.519 63.721 63.200 0.003 0.000 0.785 249 S HN 0.178 nan 8.310 nan 0.000 0.517 250 L N 2.919 124.163 121.223 0.035 0.000 2.475 250 L HA 0.336 4.676 4.340 0.000 0.000 0.253 250 L C 1.039 177.945 176.870 0.059 0.000 1.137 250 L CA -0.298 54.575 54.840 0.056 0.000 1.058 250 L CB -0.015 42.093 42.059 0.082 0.000 1.382 250 L HN 0.205 nan 8.230 nan 0.000 0.416 251 T N -3.005 111.576 114.554 0.044 0.000 2.959 251 T HA 0.181 4.531 4.350 0.000 0.000 0.254 251 T C 0.698 175.419 174.700 0.034 0.000 1.003 251 T CA -0.182 61.942 62.100 0.040 0.000 0.950 251 T CB 0.311 69.198 68.868 0.031 0.000 1.090 251 T HN 0.339 nan 8.240 nan 0.000 0.503 252 Q N 1.597 121.417 119.800 0.033 0.000 2.222 252 Q HA 0.442 4.782 4.340 0.000 0.000 0.252 252 Q C -2.062 173.953 176.000 0.025 0.000 0.926 252 Q CA -2.356 53.463 55.803 0.026 0.000 0.899 252 Q CB 1.820 30.573 28.738 0.024 0.000 1.250 252 Q HN -0.014 nan 8.270 nan 0.000 0.441 253 P HA -0.200 nan 4.420 nan 0.000 0.219 253 P C 0.767 178.076 177.300 0.014 0.000 1.146 253 P CA 1.292 64.400 63.100 0.013 0.000 0.808 253 P CB 0.220 31.924 31.700 0.007 0.000 0.779 254 S N -2.294 113.417 115.700 0.018 0.000 2.474 254 S HA -0.100 4.370 4.470 0.000 0.000 0.235 254 S C 1.026 175.644 174.600 0.029 0.000 0.997 254 S CA 0.488 58.701 58.200 0.021 0.000 0.949 254 S CB -0.737 62.477 63.200 0.023 0.000 0.766 254 S HN 0.230 nan 8.310 nan 0.000 0.517 258 K N 1.028 121.462 120.400 0.056 0.000 2.097 258 K HA 0.088 4.408 4.320 0.000 0.000 0.206 258 K C 2.014 178.685 176.600 0.119 0.000 1.049 258 K CA 1.098 57.437 56.287 0.087 0.000 0.933 258 K CB -0.163 32.394 32.500 0.096 0.000 0.717 258 K HN 0.080 nan 8.250 nan 0.000 0.442 259 L N 1.852 123.142 121.223 0.112 0.000 2.093 259 L HA -0.115 4.225 4.340 0.000 0.000 0.208 259 L C 0.882 177.849 176.870 0.161 0.000 1.085 259 L CA 1.437 56.369 54.840 0.153 0.000 0.755 259 L CB -0.321 41.806 42.059 0.113 0.000 0.904 259 L HN 0.143 nan 8.230 nan 0.000 0.435 263 Y N -0.405 120.110 120.300 0.359 0.000 2.128 263 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 263 Y C 2.445 178.490 175.900 0.242 0.000 1.154 263 Y CA 2.735 60.974 58.100 0.230 0.000 1.149 263 Y CB -0.237 38.199 38.460 -0.040 0.000 0.976 263 Y HN 0.395 nan 8.280 nan 0.000 0.505 264 Y N 0.224 120.722 120.300 0.330 0.000 2.242 264 Y HA -0.252 4.298 4.550 0.000 0.000 0.291 264 Y C 2.360 178.306 175.900 0.077 0.000 1.137 264 Y CA 1.675 59.888 58.100 0.188 0.000 1.181 264 Y CB -0.495 38.059 38.460 0.156 0.000 0.989 264 Y HN 0.324 nan 8.280 nan 0.000 0.527 265 L N -1.164 120.171 121.223 0.187 0.000 2.046 265 L HA -0.210 4.130 4.340 0.000 0.000 0.208 265 L C 2.668 179.532 176.870 -0.010 0.000 1.077 265 L CA 2.062 56.938 54.840 0.061 0.000 0.747 265 L CB -0.811 41.321 42.059 0.122 0.000 0.896 265 L HN 0.266 nan 8.230 nan 0.000 0.432 266 S N -0.285 115.457 115.700 0.070 0.000 2.359 266 S HA -0.242 4.228 4.470 0.000 0.000 0.224 266 S C 2.002 176.580 174.600 -0.036 0.000 1.035 266 S CA 1.794 60.040 58.200 0.077 0.000 1.018 266 S CB -0.532 62.783 63.200 0.192 0.000 0.876 266 S HN 0.475 nan 8.310 nan 0.000 0.448 267 L N 1.610 122.726 121.223 -0.177 0.000 2.017 267 L HA 0.064 4.404 4.340 0.000 0.000 0.208 267 L C 2.192 178.830 176.870 -0.388 0.000 1.073 267 L CA 1.738 56.405 54.840 -0.288 0.000 0.745 267 L CB -0.766 41.091 42.059 -0.336 0.000 0.894 267 L HN 0.415 nan 8.230 nan 0.000 0.432 268 L N -1.315 119.633 121.223 -0.458 0.000 2.083 268 L HA -0.243 4.097 4.340 0.000 0.000 0.209 268 L C 2.548 179.234 176.870 -0.306 0.000 1.083 268 L CA 1.229 55.794 54.840 -0.458 0.000 0.752 268 L CB -0.582 41.202 42.059 -0.457 0.000 0.899 268 L HN 0.315 nan 8.230 nan 0.000 0.433 269 L N -0.500 120.590 121.223 -0.222 0.000 2.046 269 L HA -0.141 4.199 4.340 0.000 0.000 0.208 269 L C 2.678 179.334 176.870 -0.357 0.000 1.077 269 L CA 1.349 56.107 54.840 -0.138 0.000 0.747 269 L CB -1.073 40.987 42.059 0.002 0.000 0.896 269 L HN 0.321 nan 8.230 nan 0.000 0.432 270 G N -0.493 107.879 108.800 -0.713 0.000 2.421 270 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 270 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 270 G C 1.581 176.036 174.900 -0.742 0.000 1.171 270 G CA 0.951 45.144 45.100 -1.511 0.000 0.775 270 G HN 0.193 nan 8.290 nan 0.000 0.543 271 V N -0.194 119.452 119.914 -0.446 0.000 2.307 271 V HA -0.184 3.936 4.120 0.000 0.000 0.245 271 V C 2.272 178.237 176.094 -0.215 0.000 1.045 271 V CA 1.786 63.911 62.300 -0.292 0.000 1.024 271 V CB -0.719 30.925 31.823 -0.298 0.000 0.651 271 V HN 0.462 nan 8.190 nan 0.000 0.449 272 Y N 1.415 121.534 120.300 -0.302 0.000 2.097 272 Y HA -0.243 4.307 4.550 0.000 0.000 0.282 272 Y C 2.565 178.357 175.900 -0.180 0.000 1.152 272 Y CA 2.141 60.109 58.100 -0.220 0.000 1.136 272 Y CB -0.266 38.070 38.460 -0.206 0.000 0.975 272 Y HN 0.351 nan 8.280 nan 0.000 0.498 273 E N -0.484 119.560 120.200 -0.260 0.000 2.204 273 E HA -0.162 4.188 4.350 0.000 0.000 0.194 273 E C 0.694 177.158 176.600 -0.227 0.000 0.989 273 E CA 0.881 57.134 56.400 -0.245 0.000 0.824 273 E CB -0.143 29.527 29.700 -0.050 0.000 0.756 273 E HN 0.520 nan 8.360 nan 0.000 0.477 274 N N 1.172 119.734 118.700 -0.231 0.000 2.380 274 N HA 0.021 4.761 4.740 0.000 0.000 0.255 274 N C 1.005 176.435 175.510 -0.132 0.000 1.158 274 N CA -0.019 52.941 53.050 -0.151 0.000 0.878 274 N CB 0.403 38.816 38.487 -0.123 0.000 1.138 274 N HN 0.257 nan 8.380 nan 0.000 0.509 275 R N 0.387 120.769 120.500 -0.197 0.000 2.241 275 R HA -0.004 4.336 4.340 0.000 0.000 0.224 275 R C 1.187 177.426 176.300 -0.103 0.000 1.101 275 R CA 0.814 56.818 56.100 -0.159 0.000 0.995 275 R CB -0.161 29.982 30.300 -0.262 0.000 0.870 275 R HN 0.092 nan 8.270 nan 0.000 0.463 276 R N 0.940 121.385 120.500 -0.093 0.000 2.240 276 R HA 0.149 4.489 4.340 0.000 0.000 0.203 276 R C 0.249 176.518 176.300 -0.051 0.000 1.011 276 R CA 0.109 56.180 56.100 -0.049 0.000 1.007 276 R CB 0.245 30.520 30.300 -0.042 0.000 0.911 276 R HN -0.025 nan 8.270 nan 0.000 0.468 277 V N 3.696 123.573 119.914 -0.061 0.000 2.673 277 V HA -0.082 4.038 4.120 0.000 0.000 0.303 277 V C 0.661 176.612 176.094 -0.239 0.000 1.046 277 V CA 0.386 62.635 62.300 -0.085 0.000 1.126 277 V CB 0.890 32.697 31.823 -0.026 0.000 0.934 277 V HN 0.479 nan 8.190 nan 0.000 0.487 278 N N 2.104 120.597 118.700 -0.346 0.000 2.235 278 N HA 0.128 4.869 4.740 0.000 0.000 0.231 278 N C -0.376 174.660 175.510 -0.790 0.000 1.177 278 N CA -0.501 52.148 53.050 -0.667 0.000 0.874 278 N CB 0.061 38.370 38.487 -0.298 0.000 1.097 278 N HN 0.821 nan 8.380 nan 0.000 0.518 279 N N -1.805 116.616 118.700 -0.464 0.000 2.405 279 N HA 0.181 4.921 4.740 0.000 0.000 0.274 279 N C 0.122 175.751 175.510 0.198 0.000 1.170 279 N CA -0.955 52.051 53.050 -0.074 0.000 0.848 279 N CB 2.006 40.466 38.487 -0.046 0.000 1.629 279 N HN -0.109 nan 8.380 nan 0.000 0.481 280 K N 0.172 120.743 120.400 0.286 0.000 2.034 280 K HA -0.242 4.078 4.320 0.000 0.000 0.214 280 K C 1.376 178.033 176.600 0.095 0.000 1.051 280 K CA 2.885 59.281 56.287 0.181 0.000 0.931 280 K CB -0.583 31.980 32.500 0.105 0.000 0.715 280 K HN 0.822 nan 8.250 nan 0.000 0.446 281 T N -0.971 113.622 114.554 0.064 0.000 2.746 281 T HA -0.132 4.218 4.350 0.000 0.000 0.267 281 T C 1.749 176.469 174.700 0.033 0.000 1.039 281 T CA 1.425 63.547 62.100 0.037 0.000 1.142 281 T CB -0.224 68.659 68.868 0.025 0.000 0.866 281 T HN 0.283 nan 8.240 nan 0.000 0.444 282 K N 0.348 120.766 120.400 0.030 0.000 2.217 282 K HA 0.141 4.461 4.320 0.000 0.000 0.202 282 K C 2.152 178.769 176.600 0.029 0.000 1.051 282 K CA 0.708 57.005 56.287 0.017 0.000 0.952 282 K CB -0.287 32.209 32.500 -0.006 0.000 0.736 282 K HN 0.226 nan 8.250 nan 0.000 0.453 283 L N 1.309 122.568 121.223 0.060 0.000 2.044 283 L HA -0.099 4.241 4.340 0.000 0.000 0.205 283 L C 1.813 178.701 176.870 0.031 0.000 1.075 283 L CA 1.461 56.337 54.840 0.061 0.000 0.747 283 L CB -0.322 41.808 42.059 0.119 0.000 0.903 283 L HN 0.081 nan 8.230 nan 0.000 0.435 284 L N -0.539 120.703 121.223 0.032 0.000 2.127 284 L HA -0.232 4.108 4.340 0.000 0.000 0.211 284 L C 2.411 179.299 176.870 0.029 0.000 1.089 284 L CA 1.407 56.261 54.840 0.024 0.000 0.757 284 L CB -0.690 41.382 42.059 0.022 0.000 0.899 284 L HN 0.383 nan 8.230 nan 0.000 0.434 285 E N -0.246 119.971 120.200 0.028 0.000 2.265 285 E HA -0.166 4.184 4.350 0.000 0.000 0.196 285 E C 1.966 178.589 176.600 0.038 0.000 0.996 285 E CA 0.570 56.986 56.400 0.028 0.000 0.832 285 E CB 0.094 29.806 29.700 0.020 0.000 0.756 285 E HN 0.366 nan 8.360 nan 0.000 0.491 286 R N -0.076 120.452 120.500 0.047 0.000 2.280 286 R HA 0.198 4.538 4.340 0.000 0.000 0.195 286 R C 0.825 177.207 176.300 0.137 0.000 0.935 286 R CA 0.242 56.390 56.100 0.081 0.000 1.033 286 R CB -0.024 30.315 30.300 0.066 0.000 0.964 286 R HN 0.146 nan 8.270 nan 0.000 0.489 287 L N 0.239 121.518 121.223 0.095 0.000 2.376 287 L HA 0.347 4.687 4.340 0.000 0.000 0.267 287 L C 0.392 177.313 176.870 0.084 0.000 1.035 287 L CA -0.833 54.076 54.840 0.115 0.000 0.800 287 L CB 0.683 42.769 42.059 0.046 0.000 1.290 287 L HN -0.146 nan 8.230 nan 0.000 0.462 288 N N -0.128 118.619 118.700 0.078 0.000 3.170 288 N HA 0.124 4.864 4.740 0.000 0.000 0.305 288 N C -0.654 174.888 175.510 0.054 0.000 1.499 288 N CA -0.085 52.998 53.050 0.055 0.000 1.110 288 N CB 0.034 38.550 38.487 0.050 0.000 1.390 288 N HN 0.581 nan 8.380 nan 0.000 0.508 289 S N 0.472 116.202 115.700 0.050 0.000 3.628 289 S HA -0.124 4.346 4.470 0.000 0.000 0.373 289 S C -2.251 172.396 174.600 0.078 0.000 0.968 289 S CA 0.190 58.423 58.200 0.054 0.000 1.215 289 S CB -1.487 61.743 63.200 0.051 0.000 0.912 289 S HN 0.591 nan 8.310 nan 0.000 0.495 290 P HA 0.367 nan 4.420 nan 0.000 0.274 290 P C -2.609 174.755 177.300 0.108 0.000 1.237 290 P CA -1.431 61.751 63.100 0.136 0.000 0.793 290 P CB -0.288 31.465 31.700 0.089 0.000 0.977 291 P HA 0.045 nan 4.420 nan 0.000 0.263 291 P C 1.022 178.321 177.300 -0.003 0.000 1.195 291 P CA 0.308 63.440 63.100 0.053 0.000 0.762 291 P CB 0.253 31.999 31.700 0.077 0.000 0.799 292 E N 3.361 123.536 120.200 -0.041 0.000 2.147 292 E HA -0.236 4.114 4.350 0.000 0.000 0.199 292 E C 1.559 178.105 176.600 -0.090 0.000 1.005 292 E CA 0.913 57.279 56.400 -0.056 0.000 0.810 292 E CB -0.255 29.411 29.700 -0.056 0.000 0.736 292 E HN 0.488 nan 8.360 nan 0.000 0.460 293 I N 0.432 120.894 120.570 -0.180 0.000 2.264 293 I HA -0.311 3.859 4.170 0.000 0.000 0.248 293 I C 1.868 177.936 176.117 -0.080 0.000 1.111 293 I CA 1.075 62.248 61.300 -0.212 0.000 1.382 293 I CB 0.044 37.746 38.000 -0.497 0.000 1.060 293 I HN 0.238 nan 8.210 nan 0.000 0.418 294 L N -0.486 120.730 121.223 -0.012 0.000 2.056 294 L HA -0.179 4.161 4.340 0.000 0.000 0.207 294 L C 2.513 179.410 176.870 0.045 0.000 1.078 294 L CA 0.855 55.758 54.840 0.105 0.000 0.749 294 L CB -0.735 41.446 42.059 0.203 0.000 0.901 294 L HN 0.098 nan 8.230 nan 0.000 0.433 295 V N -0.212 119.694 119.914 -0.014 0.000 2.358 295 V HA -0.266 3.854 4.120 0.000 0.000 0.246 295 V C 2.159 178.212 176.094 -0.067 0.000 1.047 295 V CA 1.784 64.047 62.300 -0.061 0.000 1.035 295 V CB -0.503 31.286 31.823 -0.058 0.000 0.658 295 V HN 0.420 nan 8.190 nan 0.000 0.452 296 D N 0.697 121.067 120.400 -0.049 0.000 2.123 296 D HA -0.137 4.503 4.640 0.000 0.000 0.196 296 D C 2.200 178.485 176.300 -0.025 0.000 0.992 296 D CA 1.735 55.707 54.000 -0.047 0.000 0.833 296 D CB -0.528 40.243 40.800 -0.047 0.000 0.954 296 D HN 0.486 nan 8.370 nan 0.000 0.455 297 G N 0.787 109.593 108.800 0.011 0.000 2.418 297 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 297 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 297 G C 1.842 176.809 174.900 0.111 0.000 1.158 297 G CA 0.307 45.445 45.100 0.063 0.000 0.771 297 G HN 0.260 nan 8.290 nan 0.000 0.545 298 I N 0.410 121.030 120.570 0.084 0.000 2.202 298 I HA -0.102 4.069 4.170 0.000 0.000 0.242 298 I C 2.677 178.820 176.117 0.044 0.000 1.091 298 I CA 0.642 61.999 61.300 0.094 0.000 1.368 298 I CB -0.158 37.727 38.000 -0.191 0.000 1.058 298 I HN 0.117 nan 8.210 nan 0.000 0.410 299 L N -0.416 120.733 121.223 -0.124 0.000 2.083 299 L HA -0.194 4.146 4.340 0.000 0.000 0.209 299 L C 2.624 179.425 176.870 -0.115 0.000 1.083 299 L CA 1.135 55.828 54.840 -0.246 0.000 0.752 299 L CB -0.649 41.213 42.059 -0.329 0.000 0.899 299 L HN 0.175 nan 8.230 nan 0.000 0.433 300 S N -0.365 115.303 115.700 -0.053 0.000 2.383 300 S HA -0.088 4.382 4.470 0.000 0.000 0.227 300 S C 1.967 176.528 174.600 -0.064 0.000 1.026 300 S CA 1.177 59.353 58.200 -0.040 0.000 0.981 300 S CB -0.046 63.139 63.200 -0.025 0.000 0.818 300 S HN 0.419 nan 8.310 nan 0.000 0.472 301 R N -1.079 119.377 120.500 -0.074 0.000 2.335 301 R HA 0.258 4.598 4.340 0.000 0.000 0.210 301 R C 0.281 176.272 176.300 -0.514 0.000 0.892 301 R CA 0.321 56.248 56.100 -0.290 0.000 1.048 301 R CB 0.198 30.259 30.300 -0.398 0.000 1.067 301 R HN 0.355 nan 8.270 nan 0.000 0.524 302 F N 0.284 120.130 119.950 -0.173 0.000 2.724 302 F HA 0.177 4.704 4.527 0.000 0.000 0.310 302 F C 0.683 176.391 175.800 -0.153 0.000 1.107 302 F CA -0.424 57.467 58.000 -0.181 0.000 1.218 302 F CB 1.190 40.054 39.000 -0.226 0.000 1.042 302 F HN -0.163 nan 8.300 nan 0.000 0.540 303 T N -2.435 112.118 114.554 -0.001 0.000 2.865 303 T HA 0.684 5.034 4.350 0.000 0.000 0.294 303 T C -0.888 173.836 174.700 0.040 0.000 1.119 303 T CA -0.767 61.335 62.100 0.004 0.000 1.007 303 T CB 1.996 70.825 68.868 -0.065 0.000 1.225 303 T HN -0.295 nan 8.240 nan 0.000 0.515 304 V N 2.997 122.980 119.914 0.115 0.000 2.294 304 V HA 0.345 4.465 4.120 0.000 0.000 0.272 304 V C 0.138 176.344 176.094 0.187 0.000 1.027 304 V CA -1.006 61.377 62.300 0.139 0.000 0.823 304 V CB 0.369 32.303 31.823 0.186 0.000 1.030 304 V HN 0.737 nan 8.190 nan 0.000 0.457 305 I N 5.100 125.749 120.570 0.133 0.000 2.648 305 I HA 0.135 4.305 4.170 0.000 0.000 0.284 305 I C 0.954 177.141 176.117 0.116 0.000 1.153 305 I CA 0.044 61.429 61.300 0.142 0.000 1.426 305 I CB 0.462 38.510 38.000 0.081 0.000 1.381 305 I HN 0.495 nan 8.210 nan 0.000 0.571 306 K N 7.306 127.774 120.400 0.114 0.000 2.382 306 K HA 0.224 4.544 4.320 0.000 0.000 0.275 306 K C -1.939 174.689 176.600 0.046 0.000 1.009 306 K CA -1.163 55.164 56.287 0.065 0.000 0.970 306 K CB 0.192 32.717 32.500 0.043 0.000 0.934 306 K HN 0.415 nan 8.250 nan 0.000 0.479 307 P HA 0.144 nan 4.420 nan 0.000 0.272 307 P C 0.293 177.604 177.300 0.018 0.000 1.230 307 P CA 0.074 63.187 63.100 0.022 0.000 0.788 307 P CB 0.581 32.289 31.700 0.014 0.000 0.949 316 R N 0.049 120.593 120.500 0.075 0.000 2.410 316 R HA 0.754 5.094 4.340 0.000 0.000 0.288 316 R C -0.314 176.083 176.300 0.162 0.000 1.051 316 R CA -0.618 55.540 56.100 0.096 0.000 1.021 316 R CB 1.230 31.581 30.300 0.085 0.000 1.032 316 R HN -0.011 nan 8.270 nan 0.000 0.481 317 S N 1.616 117.385 115.700 0.114 0.000 2.586 317 S HA 0.452 4.922 4.470 0.000 0.000 0.274 317 S C -0.979 173.722 174.600 0.168 0.000 1.281 317 S CA -0.539 57.704 58.200 0.071 0.000 1.035 317 S CB 0.480 63.681 63.200 0.002 0.000 0.962 317 S HN 0.630 nan 8.310 nan 0.000 0.512 318 Y N 0.342 120.674 120.300 0.053 0.000 2.764 318 Y HA 0.816 5.366 4.550 0.000 0.000 0.331 318 Y C -1.725 174.274 175.900 0.165 0.000 1.280 318 Y CA -1.713 56.436 58.100 0.082 0.000 1.065 318 Y CB 0.863 39.351 38.460 0.046 0.000 1.319 318 Y HN 0.478 nan 8.280 nan 0.000 0.453 319 F N 1.730 121.798 119.950 0.196 0.000 2.596 319 F HA 0.698 5.225 4.527 0.000 0.000 0.311 319 F C -1.906 174.002 175.800 0.180 0.000 1.116 319 F CA -1.840 56.215 58.000 0.092 0.000 0.957 319 F CB 1.652 40.664 39.000 0.020 0.000 1.250 319 F HN 0.527 nan 8.300 nan 0.000 0.444 320 I N 6.217 126.389 120.570 -0.663 0.000 2.307 320 I HA 0.196 4.366 4.170 0.000 0.000 0.287 320 I C -0.604 174.890 176.117 -1.039 0.000 1.054 320 I CA -0.619 60.345 61.300 -0.560 0.000 1.218 320 I CB 0.411 38.276 38.000 -0.224 0.000 1.398 320 I HN 0.525 nan 8.210 nan 0.000 0.475 321 D N 7.154 127.130 120.400 -0.707 0.000 2.423 321 D HA 0.244 4.884 4.640 0.000 0.000 0.255 321 D C -2.095 174.115 176.300 -0.149 0.000 1.174 321 D CA -2.247 51.526 54.000 -0.379 0.000 1.008 321 D CB 0.459 41.270 40.800 0.019 0.000 1.101 321 D HN 0.084 nan 8.370 nan 0.000 0.516 322 P HA -0.149 nan 4.420 nan 0.000 0.216 322 P C 1.313 178.616 177.300 0.004 0.000 1.150 322 P CA 1.717 64.815 63.100 -0.003 0.000 0.837 322 P CB 0.112 31.828 31.700 0.027 0.000 0.786 323 Q N -1.033 118.771 119.800 0.007 0.000 2.084 323 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 323 Q C 1.930 177.935 176.000 0.009 0.000 0.978 323 Q CA 1.135 56.945 55.803 0.012 0.000 0.844 323 Q CB -0.500 28.246 28.738 0.014 0.000 0.898 323 Q HN 0.302 nan 8.270 nan 0.000 0.426 324 N N 0.818 119.513 118.700 -0.008 0.000 2.166 324 N HA -0.158 4.582 4.740 0.000 0.000 0.186 324 N C 1.471 177.009 175.510 0.046 0.000 1.019 324 N CA 1.118 54.174 53.050 0.009 0.000 0.856 324 N CB -0.103 38.365 38.487 -0.031 0.000 0.993 324 N HN 0.351 nan 8.380 nan 0.000 0.426 325 E N 0.587 120.803 120.200 0.027 0.000 2.058 325 E HA -0.165 4.186 4.350 0.000 0.000 0.194 325 E C 1.015 177.653 176.600 0.064 0.000 0.997 325 E CA 1.032 57.491 56.400 0.098 0.000 0.801 325 E CB -0.037 29.729 29.700 0.110 0.000 0.746 325 E HN 0.318 nan 8.360 nan 0.000 0.450 326 D N 0.429 120.849 120.400 0.033 0.000 2.144 326 D HA -0.140 4.500 4.640 0.000 0.000 0.199 326 D C 1.782 178.099 176.300 0.028 0.000 0.984 326 D CA 0.934 54.937 54.000 0.005 0.000 0.834 326 D CB -0.119 40.686 40.800 0.008 0.000 0.955 326 D HN 0.064 nan 8.370 nan 0.000 0.465 327 K N 0.501 120.949 120.400 0.080 0.000 2.002 327 K HA -0.101 4.219 4.320 0.000 0.000 0.209 327 K C 2.230 179.003 176.600 0.287 0.000 1.048 327 K CA 0.832 57.220 56.287 0.168 0.000 0.930 327 K CB -0.162 32.391 32.500 0.088 0.000 0.714 327 K HN 0.049 nan 8.250 nan 0.000 0.438 328 I N 1.331 122.027 120.570 0.210 0.000 2.163 328 I HA -0.337 3.833 4.170 0.000 0.000 0.243 328 I C 2.239 178.302 176.117 -0.089 0.000 1.085 328 I CA 1.286 62.578 61.300 -0.014 0.000 1.347 328 I CB -0.278 37.654 38.000 -0.115 0.000 1.044 328 I HN 0.188 nan 8.210 nan 0.000 0.408 329 L N -0.354 120.766 121.223 -0.171 0.000 2.042 329 L HA -0.267 4.073 4.340 0.000 0.000 0.210 329 L C 2.697 179.444 176.870 -0.205 0.000 1.076 329 L CA 1.236 55.898 54.840 -0.296 0.000 0.749 329 L CB -0.708 41.132 42.059 -0.364 0.000 0.893 329 L HN 0.411 nan 8.230 nan 0.000 0.432 330 C N -1.441 117.810 119.300 -0.083 0.000 2.440 330 C HA -0.176 4.284 4.460 0.000 0.000 0.278 330 C C 2.678 177.620 174.990 -0.081 0.000 1.295 330 C CA 0.259 59.213 59.018 -0.106 0.000 1.738 330 C CB -0.841 26.870 27.740 -0.048 0.000 1.987 330 C HN 0.438 nan 8.230 nan 0.000 0.492 331 Y N 0.811 121.067 120.300 -0.073 0.000 2.242 331 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 331 Y C 2.312 178.170 175.900 -0.071 0.000 1.137 331 Y CA 1.237 59.329 58.100 -0.013 0.000 1.181 331 Y CB -0.521 38.038 38.460 0.166 0.000 0.989 331 Y HN 0.272 nan 8.280 nan 0.000 0.527 332 I N -0.545 120.021 120.570 -0.006 0.000 2.163 332 I HA -0.347 3.823 4.170 0.000 0.000 0.243 332 I C 2.091 178.109 176.117 -0.166 0.000 1.085 332 I CA 1.416 62.645 61.300 -0.119 0.000 1.347 332 I CB -0.487 37.373 38.000 -0.233 0.000 1.044 332 I HN 0.183 nan 8.210 nan 0.000 0.408 333 L N 0.271 121.341 121.223 -0.255 0.000 2.083 333 L HA -0.187 4.153 4.340 0.000 0.000 0.209 333 L C 2.826 179.626 176.870 -0.117 0.000 1.083 333 L CA 1.203 55.847 54.840 -0.327 0.000 0.752 333 L CB -0.843 40.745 42.059 -0.786 0.000 0.899 333 L HN 0.251 nan 8.230 nan 0.000 0.433 334 A N 0.491 123.230 122.820 -0.135 0.000 1.902 334 A HA -0.165 4.155 4.320 0.000 0.000 0.217 334 A C 2.220 179.869 177.584 0.109 0.000 1.181 334 A CA 1.426 53.422 52.037 -0.068 0.000 0.623 334 A CB -0.563 18.256 19.000 -0.302 0.000 0.818 334 A HN 0.336 nan 8.150 nan 0.000 0.443 335 I N -0.147 120.469 120.570 0.076 0.000 2.179 335 I HA -0.159 4.011 4.170 0.000 0.000 0.242 335 I C 1.203 177.379 176.117 0.099 0.000 1.088 335 I CA 0.494 61.871 61.300 0.128 0.000 1.357 335 I CB -0.367 37.701 38.000 0.114 0.000 1.051 335 I HN 0.268 nan 8.210 nan 0.000 0.409 339 L N 1.220 122.467 121.223 0.041 0.000 2.141 339 L HA -0.071 4.269 4.340 0.000 0.000 0.209 339 L C 0.777 177.686 176.870 0.065 0.000 1.094 339 L CA 1.413 56.314 54.840 0.102 0.000 0.763 339 L CB -0.128 42.060 42.059 0.216 0.000 0.908 339 L HN 0.082 nan 8.230 nan 0.000 0.437 340 D N -0.380 120.029 120.400 0.013 0.000 2.358 340 D HA 0.032 4.672 4.640 0.000 0.000 0.224 340 D C 0.008 176.309 176.300 0.001 0.000 1.123 340 D CA 0.024 54.049 54.000 0.041 0.000 0.833 340 D CB -0.097 40.751 40.800 0.080 0.000 0.946 340 D HN 0.110 nan 8.370 nan 0.000 0.505 341 N N 0.583 119.240 118.700 -0.072 0.000 2.727 341 N HA -0.260 4.480 4.740 0.000 0.000 0.249 341 N C -0.355 175.260 175.510 0.176 0.000 1.048 341 N CA 0.480 53.566 53.050 0.060 0.000 0.714 341 N CB -1.704 36.868 38.487 0.143 0.000 0.959 341 N HN 0.291 nan 8.380 nan 0.000 0.544 342 F N -2.994 116.980 119.950 0.041 0.000 3.057 342 F HA -0.253 4.274 4.527 0.000 0.000 0.287 342 F C 0.601 176.413 175.800 0.020 0.000 0.834 342 F CA 0.703 58.712 58.000 0.015 0.000 1.147 342 F CB -1.565 37.430 39.000 -0.009 0.000 1.245 342 F HN 0.386 nan 8.300 nan 0.000 0.509 343 I N 0.665 121.297 120.570 0.103 0.000 2.517 343 I HA 0.567 4.737 4.170 0.000 0.000 0.280 343 I C -0.884 175.269 176.117 0.060 0.000 1.061 343 I CA -0.589 60.786 61.300 0.126 0.000 1.091 343 I CB 0.821 38.965 38.000 0.241 0.000 1.205 343 I HN -0.167 nan 8.210 nan 0.000 0.459 344 V N 6.485 126.342 119.914 -0.095 0.000 2.448 344 V HA 0.400 4.520 4.120 0.000 0.000 0.295 344 V C -0.232 175.692 176.094 -0.283 0.000 1.025 344 V CA -0.715 61.482 62.300 -0.171 0.000 0.859 344 V CB 1.850 33.555 31.823 -0.197 0.000 0.988 344 V HN 0.595 nan 8.190 nan 0.000 0.431 345 E N 4.126 124.118 120.200 -0.348 0.000 2.223 345 E HA 0.248 4.598 4.350 0.000 0.000 0.282 345 E C 0.441 176.866 176.600 -0.292 0.000 1.046 345 E CA -0.503 55.638 56.400 -0.431 0.000 0.857 345 E CB 1.241 30.680 29.700 -0.435 0.000 1.055 345 E HN 0.448 nan 8.360 nan 0.000 0.409 346 I N 2.301 122.669 120.570 -0.337 0.000 2.163 346 I HA -0.229 3.941 4.170 0.000 0.000 0.240 346 I C 2.044 178.060 176.117 -0.170 0.000 1.081 346 I CA 1.358 62.550 61.300 -0.179 0.000 1.353 346 I CB -1.342 36.566 38.000 -0.152 0.000 1.054 346 I HN 0.547 nan 8.210 nan 0.000 0.407 347 T N 2.276 116.643 114.554 -0.312 0.000 2.597 347 T HA -0.133 4.217 4.350 0.000 0.000 0.267 347 T C -0.224 174.462 174.700 -0.023 0.000 1.053 347 T CA 2.073 64.077 62.100 -0.161 0.000 1.165 347 T CB -1.555 67.209 68.868 -0.173 0.000 0.863 347 T HN 0.225 nan 8.240 nan 0.000 0.427 348 P HA -0.036 nan 4.420 nan 0.000 0.216 348 P C 1.585 178.944 177.300 0.099 0.000 1.150 348 P CA 0.586 63.729 63.100 0.071 0.000 0.837 348 P CB -0.152 31.593 31.700 0.074 0.000 0.786 349 L N -0.372 120.879 121.223 0.047 0.000 2.093 349 L HA -0.046 4.294 4.340 0.000 0.000 0.208 349 L C 2.251 179.131 176.870 0.016 0.000 1.085 349 L CA 1.831 56.688 54.840 0.028 0.000 0.755 349 L CB -1.634 40.432 42.059 0.011 0.000 0.904 349 L HN -0.123 nan 8.230 nan 0.000 0.435 350 A N -1.421 121.413 122.820 0.023 0.000 1.908 350 A HA -0.321 3.999 4.320 0.000 0.000 0.218 350 A C 2.283 179.897 177.584 0.050 0.000 1.181 350 A CA 1.904 53.953 52.037 0.020 0.000 0.627 350 A CB -1.007 18.005 19.000 0.019 0.000 0.818 350 A HN 0.695 nan 8.150 nan 0.000 0.445 351 H N -0.316 118.756 119.070 0.003 0.000 2.353 351 H HA -0.130 4.426 4.556 0.000 0.000 0.300 351 H C 1.996 177.337 175.328 0.022 0.000 1.090 351 H CA 2.110 58.168 56.048 0.016 0.000 1.327 351 H CB -0.118 29.658 29.762 0.023 0.000 1.383 351 H HN 0.589 nan 8.280 nan 0.000 0.508 352 E N 0.495 120.714 120.200 0.033 0.000 2.005 352 E HA -0.165 4.185 4.350 0.000 0.000 0.198 352 E C 2.046 178.621 176.600 -0.042 0.000 1.010 352 E CA 1.920 58.318 56.400 -0.005 0.000 0.825 352 E CB -0.480 29.250 29.700 0.050 0.000 0.769 352 E HN 0.581 nan 8.360 nan 0.000 0.456 353 L N 0.851 122.052 121.223 -0.037 0.000 2.549 353 L HA -0.043 4.297 4.340 0.000 0.000 0.229 353 L C 0.150 177.041 176.870 0.035 0.000 1.158 353 L CA 0.393 55.223 54.840 -0.017 0.000 0.842 353 L CB -0.691 41.300 42.059 -0.114 0.000 0.952 353 L HN 0.290 nan 8.230 nan 0.000 0.452 354 N N 0.819 119.503 118.700 -0.027 0.000 2.738 354 N HA -0.178 4.562 4.740 0.000 0.000 0.249 354 N C -0.591 174.927 175.510 0.013 0.000 1.047 354 N CA 0.721 53.753 53.050 -0.030 0.000 0.707 354 N CB -1.320 37.148 38.487 -0.032 0.000 0.937 354 N HN 0.327 nan 8.380 nan 0.000 0.545 355 L N 0.130 121.357 121.223 0.006 0.000 2.341 355 L HA 0.396 4.737 4.340 0.000 0.000 0.267 355 L C 0.773 177.648 176.870 0.008 0.000 1.009 355 L CA -0.857 53.989 54.840 0.010 0.000 0.819 355 L CB 1.822 43.872 42.059 -0.016 0.000 1.323 355 L HN -0.104 nan 8.230 nan 0.000 0.425 356 K N 2.062 122.469 120.400 0.011 0.000 2.401 356 K HA 0.079 4.399 4.320 0.000 0.000 0.278 356 K C -1.657 174.947 176.600 0.007 0.000 1.018 356 K CA -1.302 54.993 56.287 0.013 0.000 0.981 356 K CB 0.805 33.313 32.500 0.013 0.000 0.933 356 K HN 0.248 nan 8.250 nan 0.000 0.477 357 P HA -0.262 nan 4.420 nan 0.000 0.216 357 P C 1.219 178.522 177.300 0.005 0.000 1.150 357 P CA 1.427 64.526 63.100 -0.001 0.000 0.843 357 P CB 0.151 31.844 31.700 -0.011 0.000 0.787 358 S N -0.681 115.023 115.700 0.008 0.000 2.399 358 S HA -0.197 4.273 4.470 0.000 0.000 0.231 358 S C 2.017 176.624 174.600 0.012 0.000 1.022 358 S CA 1.467 59.674 58.200 0.012 0.000 0.983 358 S CB -0.797 62.410 63.200 0.012 0.000 0.803 358 S HN 0.008 nan 8.310 nan 0.000 0.480 359 K N 1.495 121.897 120.400 0.003 0.000 2.062 359 K HA 0.139 4.459 4.320 0.000 0.000 0.205 359 K C 1.888 178.472 176.600 -0.027 0.000 1.051 359 K CA 1.429 57.711 56.287 -0.009 0.000 0.941 359 K CB -0.916 31.577 32.500 -0.012 0.000 0.719 359 K HN 0.292 nan 8.250 nan 0.000 0.440 360 V N 0.171 120.071 119.914 -0.023 0.000 2.343 360 V HA -0.212 3.909 4.120 0.000 0.000 0.247 360 V C 2.271 178.414 176.094 0.082 0.000 1.051 360 V CA 1.640 63.922 62.300 -0.029 0.000 1.036 360 V CB -0.378 31.447 31.823 0.003 0.000 0.654 360 V HN 0.116 nan 8.190 nan 0.000 0.451 361 V N -0.321 119.653 119.914 0.101 0.000 2.287 361 V HA -0.293 3.827 4.120 0.000 0.000 0.248 361 V C 2.690 178.851 176.094 0.112 0.000 1.053 361 V CA 2.493 64.870 62.300 0.128 0.000 1.027 361 V CB -0.770 31.089 31.823 0.059 0.000 0.646 361 V HN 0.615 nan 8.190 nan 0.000 0.447 362 S N -0.491 115.241 115.700 0.053 0.000 2.359 362 S HA -0.172 4.298 4.470 0.000 0.000 0.224 362 S C 1.910 176.526 174.600 0.027 0.000 1.035 362 S CA 1.877 60.099 58.200 0.036 0.000 1.018 362 S CB -0.345 62.864 63.200 0.015 0.000 0.876 362 S HN 0.495 nan 8.310 nan 0.000 0.448 363 L N -0.348 120.860 121.223 -0.024 0.000 2.093 363 L HA -0.015 4.325 4.340 0.000 0.000 0.208 363 L C 2.254 179.079 176.870 -0.075 0.000 1.085 363 L CA 1.097 55.881 54.840 -0.094 0.000 0.755 363 L CB -0.560 41.372 42.059 -0.211 0.000 0.904 363 L HN 0.282 nan 8.230 nan 0.000 0.435 364 F N 0.395 120.340 119.950 -0.010 0.000 2.171 364 F HA -0.163 4.364 4.527 0.000 0.000 0.300 364 F C 2.667 178.494 175.800 0.045 0.000 1.090 364 F CA 1.273 59.281 58.000 0.013 0.000 1.293 364 F CB -0.391 38.610 39.000 0.003 0.000 1.013 364 F HN -0.082 nan 8.300 nan 0.000 0.486 365 R N -0.645 119.980 120.500 0.208 0.000 2.115 365 R HA -0.081 4.259 4.340 0.000 0.000 0.226 365 R C 2.156 178.524 176.300 0.113 0.000 1.100 365 R CA 1.088 57.268 56.100 0.133 0.000 0.980 365 R CB -0.605 29.745 30.300 0.084 0.000 0.875 365 R HN 0.137 nan 8.270 nan 0.000 0.445 366 V N 1.312 121.282 119.914 0.093 0.000 2.407 366 V HA -0.207 3.913 4.120 0.000 0.000 0.248 366 V C 2.051 178.229 176.094 0.141 0.000 1.055 366 V CA 1.545 63.895 62.300 0.083 0.000 1.049 366 V CB -0.302 31.546 31.823 0.042 0.000 0.662 366 V HN 0.303 nan 8.190 nan 0.000 0.455 367 L N 0.229 121.553 121.223 0.168 0.000 2.465 367 L HA 0.152 4.492 4.340 0.000 0.000 0.224 367 L C 1.802 178.981 176.870 0.514 0.000 1.145 367 L CA 1.000 56.010 54.840 0.283 0.000 0.834 367 L CB -0.525 41.645 42.059 0.185 0.000 0.944 367 L HN 0.570 nan 8.230 nan 0.000 0.451 368 G N -0.422 108.580 108.800 0.337 0.000 2.143 368 G HA2 -0.265 3.696 3.960 0.000 0.000 0.249 368 G HA3 -0.265 3.696 3.960 0.000 0.000 0.249 368 G C 0.380 175.425 174.900 0.242 0.000 0.981 368 G CA 0.019 45.247 45.100 0.213 0.000 0.665 368 G HN 0.518 nan 8.290 nan 0.000 0.528 369 A N -0.547 122.456 122.820 0.305 0.000 2.366 369 A HA 0.719 5.039 4.320 0.000 0.000 0.249 369 A C 0.379 178.023 177.584 0.100 0.000 1.084 369 A CA 0.038 52.211 52.037 0.226 0.000 0.794 369 A CB 0.369 19.513 19.000 0.240 0.000 1.034 369 A HN 0.821 nan 8.150 nan 0.000 0.491 370 I N 1.257 121.853 120.570 0.043 0.000 2.325 370 I HA 0.331 4.501 4.170 0.000 0.000 0.291 370 I C -0.456 175.645 176.117 -0.025 0.000 1.019 370 I CA 0.079 61.384 61.300 0.009 0.000 1.302 370 I CB 1.515 39.518 38.000 0.006 0.000 1.401 370 I HN 0.232 nan 8.210 nan 0.000 0.485 371 V N 7.602 127.507 119.914 -0.016 0.000 2.409 371 V HA 0.611 4.731 4.120 0.000 0.000 0.291 371 V C -0.113 175.972 176.094 -0.015 0.000 1.020 371 V CA -0.665 61.614 62.300 -0.035 0.000 0.848 371 V CB 1.255 33.070 31.823 -0.012 0.000 0.990 371 V HN 0.835 nan 8.190 nan 0.000 0.430 372 K N 2.605 122.995 120.400 -0.016 0.000 2.548 372 K HA 0.713 5.033 4.320 0.000 0.000 0.282 372 K C 0.022 176.630 176.600 0.014 0.000 1.006 372 K CA -0.870 55.419 56.287 0.004 0.000 0.892 372 K CB 1.721 34.228 32.500 0.012 0.000 1.499 372 K HN 0.685 nan 8.250 nan 0.000 0.433 373 G N 0.129 108.947 108.800 0.031 0.000 2.491 373 G HA2 0.376 4.336 3.960 0.000 0.000 0.238 373 G HA3 0.376 4.336 3.960 0.000 0.000 0.238 373 G C -0.016 174.937 174.900 0.087 0.000 1.277 373 G CA -0.162 44.973 45.100 0.059 0.000 0.851 373 G HN 0.720 nan 8.290 nan 0.000 0.573 374 A N 1.740 124.648 122.820 0.146 0.000 2.498 374 A HA 0.523 4.843 4.320 0.000 0.000 0.239 374 A C 1.241 178.896 177.584 0.118 0.000 1.068 374 A CA 0.489 52.636 52.037 0.184 0.000 0.766 374 A CB -0.133 19.047 19.000 0.300 0.000 1.003 374 A HN 1.381 nan 8.150 nan 0.000 0.497 375 T N -0.168 114.443 114.554 0.095 0.000 2.788 375 T HA 0.325 4.675 4.350 0.000 0.000 0.287 375 T C 1.327 176.052 174.700 0.041 0.000 1.007 375 T CA -0.142 61.990 62.100 0.054 0.000 1.005 375 T CB 0.578 69.467 68.868 0.036 0.000 1.012 375 T HN 0.541 nan 8.240 nan 0.000 0.530 376 V N 1.535 121.461 119.914 0.020 0.000 2.287 376 V HA -0.167 3.953 4.120 0.000 0.000 0.248 376 V C 3.167 179.253 176.094 -0.014 0.000 1.053 376 V CA 2.293 64.596 62.300 0.005 0.000 1.027 376 V CB -1.826 29.997 31.823 -0.000 0.000 0.646 376 V HN 1.076 nan 8.190 nan 0.000 0.447 377 A N -0.914 121.892 122.820 -0.024 0.000 1.972 377 A HA -0.271 4.049 4.320 0.000 0.000 0.219 377 A C 2.217 179.739 177.584 -0.104 0.000 1.169 377 A CA 1.934 53.939 52.037 -0.054 0.000 0.635 377 A CB -0.440 18.532 19.000 -0.046 0.000 0.810 377 A HN 0.641 nan 8.150 nan 0.000 0.446 378 Q N -0.843 118.911 119.800 -0.076 0.000 2.083 378 Q HA 0.014 4.354 4.340 0.000 0.000 0.198 378 Q C 2.436 178.373 176.000 -0.105 0.000 0.969 378 Q CA 1.121 56.838 55.803 -0.143 0.000 0.838 378 Q CB -0.335 28.458 28.738 0.092 0.000 0.900 378 Q HN 0.671 nan 8.270 nan 0.000 0.436 379 A N 1.274 124.109 122.820 0.025 0.000 1.902 379 A HA -0.249 4.071 4.320 0.000 0.000 0.217 379 A C 1.805 179.370 177.584 -0.033 0.000 1.181 379 A CA 1.567 53.623 52.037 0.033 0.000 0.623 379 A CB -0.393 18.617 19.000 0.017 0.000 0.818 379 A HN 0.327 nan 8.150 nan 0.000 0.443 380 E N -0.412 119.748 120.200 -0.067 0.000 2.072 380 E HA -0.094 4.256 4.350 0.000 0.000 0.191 380 E C 2.349 178.883 176.600 -0.109 0.000 0.985 380 E CA 0.923 57.279 56.400 -0.075 0.000 0.801 380 E CB -0.269 29.390 29.700 -0.068 0.000 0.750 380 E HN 0.619 nan 8.360 nan 0.000 0.452 381 A N 0.647 123.339 122.820 -0.213 0.000 1.898 381 A HA -0.140 4.180 4.320 0.000 0.000 0.216 381 A C 1.680 179.113 177.584 -0.252 0.000 1.181 381 A CA 1.149 53.000 52.037 -0.310 0.000 0.620 381 A CB -0.501 18.179 19.000 -0.534 0.000 0.819 381 A HN 0.173 nan 8.150 nan 0.000 0.442 382 F N -0.501 119.441 119.950 -0.013 0.000 2.789 382 F HA 0.334 4.861 4.527 0.000 0.000 0.300 382 F C 1.783 177.541 175.800 -0.070 0.000 1.132 382 F CA -0.008 57.981 58.000 -0.018 0.000 1.404 382 F CB -0.627 38.386 39.000 0.020 0.000 1.114 382 F HN 0.333 nan 8.300 nan 0.000 0.584 383 G N 1.900 110.729 108.800 0.049 0.000 2.298 383 G HA2 -0.258 3.702 3.960 0.000 0.000 0.287 383 G HA3 -0.258 3.702 3.960 0.000 0.000 0.287 383 G C -0.142 174.718 174.900 -0.067 0.000 1.075 383 G CA 0.306 45.400 45.100 -0.010 0.000 0.960 383 G HN 0.487 nan 8.290 nan 0.000 0.502 384 I N -2.673 117.826 120.570 -0.119 0.000 2.603 384 I HA 0.825 4.995 4.170 0.000 0.000 0.300 384 I C -2.272 173.767 176.117 -0.131 0.000 1.017 384 I CA -3.574 57.593 61.300 -0.222 0.000 1.098 384 I CB 1.523 39.179 38.000 -0.572 0.000 1.279 384 I HN -0.097 nan 8.210 nan 0.000 0.437 385 P HA 0.105 nan 4.420 nan 0.000 0.262 385 P C 0.088 177.364 177.300 -0.039 0.000 1.182 385 P CA -0.127 62.940 63.100 -0.055 0.000 0.761 385 P CB 0.548 32.224 31.700 -0.039 0.000 0.795 386 K N 1.525 121.911 120.400 -0.025 0.000 2.160 386 K HA -0.156 4.165 4.320 0.000 0.000 0.206 386 K C 1.915 178.516 176.600 0.001 0.000 1.047 386 K CA 2.047 58.328 56.287 -0.011 0.000 0.930 386 K CB -0.225 32.269 32.500 -0.010 0.000 0.720 386 K HN 0.583 nan 8.250 nan 0.000 0.450 387 S N 0.022 115.722 115.700 -0.000 0.000 2.406 387 S HA -0.106 4.364 4.470 0.000 0.000 0.228 387 S C 1.936 176.546 174.600 0.017 0.000 1.020 387 S CA 1.481 59.685 58.200 0.008 0.000 0.965 387 S CB -0.455 62.748 63.200 0.005 0.000 0.798 387 S HN 0.381 nan 8.310 nan 0.000 0.488 388 T N -1.500 113.063 114.554 0.015 0.000 3.107 388 T HA 0.571 4.921 4.350 0.000 0.000 0.249 388 T C 1.739 176.478 174.700 0.064 0.000 1.096 388 T CA 0.392 62.513 62.100 0.035 0.000 1.012 388 T CB -0.119 68.765 68.868 0.026 0.000 0.977 388 T HN 0.448 nan 8.240 nan 0.000 0.527 389 A N 2.213 125.063 122.820 0.051 0.000 1.884 389 A HA 0.082 4.402 4.320 0.000 0.000 0.219 389 A C 2.803 180.458 177.584 0.119 0.000 1.197 389 A CA 2.111 54.198 52.037 0.083 0.000 0.637 389 A CB -1.539 17.495 19.000 0.057 0.000 0.827 389 A HN 0.840 nan 8.150 nan 0.000 0.450 390 A N -0.173 122.696 122.820 0.082 0.000 2.019 390 A HA -0.052 4.268 4.320 0.000 0.000 0.219 390 A C 2.358 179.988 177.584 0.078 0.000 1.164 390 A CA 2.263 54.343 52.037 0.071 0.000 0.644 390 A CB -0.771 18.258 19.000 0.048 0.000 0.805 390 A HN 1.089 nan 8.150 nan 0.000 0.449 391 S N -2.761 112.995 115.700 0.093 0.000 2.528 391 S HA 0.090 4.560 4.470 0.000 0.000 0.219 391 S C 0.437 175.111 174.600 0.124 0.000 0.985 391 S CA -0.121 58.132 58.200 0.089 0.000 0.914 391 S CB -0.407 62.840 63.200 0.079 0.000 0.776 391 S HN 0.446 nan 8.310 nan 0.000 0.526 392 Y N 3.996 124.306 120.300 0.018 0.000 2.535 392 Y HA 0.395 4.945 4.550 0.000 0.000 0.349 392 Y C -0.133 175.771 175.900 0.006 0.000 0.992 392 Y CA -1.105 57.002 58.100 0.012 0.000 1.248 392 Y CB 0.333 38.806 38.460 0.023 0.000 1.124 392 Y HN -0.070 nan 8.280 nan 0.000 0.520 393 K N 6.594 126.864 120.400 -0.217 0.000 2.298 393 K HA 0.297 4.617 4.320 0.000 0.000 0.280 393 K C -0.767 175.694 176.600 -0.230 0.000 1.032 393 K CA -0.241 55.951 56.287 -0.158 0.000 0.958 393 K CB 1.223 33.655 32.500 -0.113 0.000 0.978 393 K HN 0.551 nan 8.250 nan 0.000 0.472 394 I N 1.527 122.027 120.570 -0.117 0.000 2.465 394 I HA 0.289 4.459 4.170 0.000 0.000 0.291 394 I C -0.049 175.967 176.117 -0.167 0.000 1.014 394 I CA -1.107 60.119 61.300 -0.123 0.000 1.093 394 I CB 1.411 39.440 38.000 0.047 0.000 1.267 394 I HN 0.527 nan 8.210 nan 0.000 0.431 395 A N 5.054 127.682 122.820 -0.319 0.000 2.292 395 A HA 0.839 5.160 4.320 0.000 0.000 0.319 395 A C 0.209 177.626 177.584 -0.279 0.000 1.206 395 A CA -0.252 51.508 52.037 -0.462 0.000 0.835 395 A CB 0.717 18.959 19.000 -1.263 0.000 1.164 395 A HN 0.827 nan 8.150 nan 0.000 0.505 399 V N -0.355 119.542 119.914 -0.028 0.000 2.532 399 V HA 0.670 4.791 4.120 0.000 0.000 0.295 399 V C -1.985 174.106 176.094 -0.006 0.000 1.041 399 V CA -1.459 60.833 62.300 -0.013 0.000 0.926 399 V CB 0.637 32.427 31.823 -0.055 0.000 0.992 399 V HN 0.661 nan 8.190 nan 0.000 0.457 400 P HA 0.273 nan 4.420 nan 0.000 0.271 400 P C -0.613 176.733 177.300 0.076 0.000 1.216 400 P CA -0.242 62.876 63.100 0.031 0.000 0.771 400 P CB 0.587 32.295 31.700 0.013 0.000 0.864 401 F N 2.328 122.234 119.950 -0.073 0.000 2.518 401 F HA 0.090 4.617 4.527 0.000 0.000 0.359 401 F C 1.331 177.104 175.800 -0.045 0.000 1.118 401 F CA -0.449 57.508 58.000 -0.071 0.000 1.287 401 F CB 0.719 39.654 39.000 -0.108 0.000 1.132 401 F HN 0.287 nan 8.300 nan 0.000 0.587 402 K N 5.438 125.499 120.400 -0.564 0.000 2.485 402 K HA 0.120 4.440 4.320 0.000 0.000 0.277 402 K C -0.571 175.821 176.600 -0.347 0.000 0.990 402 K CA -0.195 55.836 56.287 -0.427 0.000 0.994 402 K CB 0.423 32.628 32.500 -0.493 0.000 0.906 402 K HN 0.674 nan 8.250 nan 0.000 0.488 403 L N 0.000 121.122 121.223 -0.168 0.000 2.949 403 L HA 0.000 4.340 4.340 0.000 0.000 0.249 403 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 403 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502