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 1v40_1_B DATA FIRST_RESID 202 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P C 0.000 177.048 177.300 -0.421 0.000 1.155 202 P CA 0.000 62.910 63.100 -0.317 0.000 0.800 202 P CB 0.000 31.412 31.700 -0.480 0.000 0.726 203 N N 0.610 119.115 118.700 -0.326 0.000 2.408 203 N HA 0.292 5.031 4.740 -0.002 0.000 0.257 203 N C -0.998 174.357 175.510 -0.258 0.000 1.064 203 N CA -0.199 52.726 53.050 -0.209 0.000 0.952 203 N CB 0.493 38.918 38.487 -0.103 0.000 1.093 203 N HN 0.298 nan 8.380 nan 0.000 0.490 204 Y N 1.655 121.963 120.300 0.014 0.000 2.331 204 Y HA 0.277 4.826 4.550 -0.002 0.000 0.338 204 Y C 0.245 176.189 175.900 0.073 0.000 0.992 204 Y CA -0.736 57.391 58.100 0.046 0.000 1.121 204 Y CB 1.457 39.888 38.460 -0.048 0.000 1.184 204 Y HN 0.273 nan 8.280 nan 0.000 0.469 205 K N 4.607 125.174 120.400 0.278 0.000 2.579 205 K HA 0.424 4.743 4.320 -0.002 0.000 0.250 205 K C -1.996 174.774 176.600 0.283 0.000 0.952 205 K CA -0.865 55.562 56.287 0.233 0.000 0.857 205 K CB 1.016 33.593 32.500 0.129 0.000 1.123 205 K HN 0.636 nan 8.250 nan 0.000 0.433 206 L N 3.594 125.032 121.223 0.358 0.000 2.275 206 L HA 0.455 4.794 4.340 -0.002 0.000 0.288 206 L C -1.047 176.011 176.870 0.313 0.000 1.046 206 L CA 0.499 55.534 54.840 0.326 0.000 0.805 206 L CB 1.673 43.959 42.059 0.378 0.000 1.193 206 L HN 0.572 nan 8.230 nan 0.000 0.426 207 T N 5.326 120.037 114.554 0.262 0.000 2.792 207 T HA 0.593 4.941 4.350 -0.002 0.000 0.280 207 T C -1.463 173.363 174.700 0.210 0.000 0.990 207 T CA -0.154 62.104 62.100 0.262 0.000 0.960 207 T CB 0.893 69.935 68.868 0.290 0.000 0.939 207 T HN 0.555 nan 8.240 nan 0.000 0.439 208 Y N 1.603 121.856 120.300 -0.077 0.000 2.895 208 Y HA 0.517 5.066 4.550 -0.002 0.000 0.339 208 Y C -1.563 174.207 175.900 -0.217 0.000 1.363 208 Y CA -2.240 55.727 58.100 -0.221 0.000 1.085 208 Y CB 0.744 39.146 38.460 -0.096 0.000 1.500 208 Y HN 0.631 nan 8.280 nan 0.000 0.442 209 F N 1.579 120.982 119.950 -0.912 0.000 2.435 209 F HA 0.152 4.678 4.527 -0.002 0.000 0.316 209 F C 0.821 176.430 175.800 -0.319 0.000 1.220 209 F CA -0.284 57.332 58.000 -0.640 0.000 1.241 209 F CB 0.390 38.906 39.000 -0.806 0.000 1.234 209 F HN 0.489 nan 8.300 nan 0.000 0.569 210 N N 2.955 121.673 118.700 0.029 0.000 2.895 210 N HA 0.243 4.982 4.740 -0.002 0.000 0.277 210 N C -1.304 174.225 175.510 0.033 0.000 1.185 210 N CA -0.041 53.030 53.050 0.036 0.000 1.106 210 N CB -0.361 38.130 38.487 0.007 0.000 1.422 210 N HN 0.570 nan 8.380 nan 0.000 0.521 211 M N -1.082 118.578 119.600 0.100 0.000 2.895 211 M HA 0.383 4.861 4.480 -0.002 0.000 0.271 211 M C -0.116 176.324 176.300 0.233 0.000 1.174 211 M CA -0.976 54.388 55.300 0.107 0.000 0.816 211 M CB 1.525 34.142 32.600 0.030 0.000 1.647 211 M HN -0.154 nan 8.290 nan 0.000 0.506 212 R N 1.015 121.618 120.500 0.171 0.000 2.064 212 R HA 0.213 4.552 4.340 -0.002 0.000 0.228 212 R C 1.372 177.775 176.300 0.172 0.000 1.144 212 R CA 1.882 58.090 56.100 0.179 0.000 0.932 212 R CB -0.956 29.405 30.300 0.101 0.000 0.833 212 R HN 1.037 nan 8.270 nan 0.000 0.429 213 G N 0.985 109.844 108.800 0.099 0.000 2.632 213 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.322 213 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.322 213 G C 0.514 175.368 174.900 -0.077 0.000 1.326 213 G CA 0.946 46.078 45.100 0.053 0.000 0.986 213 G HN 0.426 nan 8.290 nan 0.000 0.541 214 R N 0.763 121.166 120.500 -0.162 0.000 2.307 214 R HA 0.332 4.671 4.340 -0.002 0.000 0.199 214 R C 2.672 178.729 176.300 -0.406 0.000 1.000 214 R CA 1.027 56.984 56.100 -0.238 0.000 1.023 214 R CB -0.152 30.035 30.300 -0.187 0.000 0.908 214 R HN 0.533 nan 8.270 nan 0.000 0.473 215 A N 0.433 122.852 122.820 -0.668 0.000 2.095 215 A HA -0.024 4.295 4.320 -0.002 0.000 0.212 215 A C 1.796 179.266 177.584 -0.190 0.000 1.162 215 A CA 0.281 52.013 52.037 -0.509 0.000 0.753 215 A CB 0.135 18.733 19.000 -0.670 0.000 0.840 215 A HN 0.091 nan 8.150 nan 0.000 0.468 216 E N 0.374 120.516 120.200 -0.096 0.000 2.097 216 E HA -0.210 4.139 4.350 -0.002 0.000 0.196 216 E C 1.583 178.103 176.600 -0.133 0.000 1.000 216 E CA 1.402 57.793 56.400 -0.015 0.000 0.804 216 E CB -0.371 29.314 29.700 -0.027 0.000 0.740 216 E HN 0.498 nan 8.360 nan 0.000 0.454 217 I N 0.252 120.745 120.570 -0.128 0.000 2.264 217 I HA -0.225 3.943 4.170 -0.002 0.000 0.248 217 I C 1.918 177.978 176.117 -0.095 0.000 1.111 217 I CA 1.313 62.588 61.300 -0.043 0.000 1.382 217 I CB -0.207 37.914 38.000 0.201 0.000 1.060 217 I HN 0.213 nan 8.210 nan 0.000 0.418 218 I N 0.044 120.487 120.570 -0.211 0.000 2.252 218 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 218 I C 2.557 178.393 176.117 -0.469 0.000 1.102 218 I CA 1.085 62.136 61.300 -0.415 0.000 1.385 218 I CB -0.488 37.266 38.000 -0.409 0.000 1.064 218 I HN 0.159 nan 8.210 nan 0.000 0.414 219 R N -0.245 120.088 120.500 -0.278 0.000 2.096 219 R HA -0.190 4.149 4.340 -0.002 0.000 0.235 219 R C 2.320 178.396 176.300 -0.373 0.000 1.127 219 R CA 1.436 57.325 56.100 -0.351 0.000 0.968 219 R CB -0.506 29.610 30.300 -0.308 0.000 0.861 219 R HN 0.292 nan 8.270 nan 0.000 0.440 220 Y N 1.028 121.090 120.300 -0.396 0.000 2.200 220 Y HA -0.111 4.438 4.550 -0.002 0.000 0.290 220 Y C 2.187 178.007 175.900 -0.133 0.000 1.137 220 Y CA 0.627 58.532 58.100 -0.324 0.000 1.163 220 Y CB -0.346 37.937 38.460 -0.295 0.000 0.988 220 Y HN -0.026 nan 8.280 nan 0.000 0.518 221 I N -1.544 119.059 120.570 0.056 0.000 2.226 221 I HA -0.338 3.831 4.170 -0.002 0.000 0.245 221 I C 2.096 178.186 176.117 -0.044 0.000 1.100 221 I CA 1.393 62.703 61.300 0.018 0.000 1.374 221 I CB -0.531 37.297 38.000 -0.286 0.000 1.057 221 I HN 0.107 nan 8.210 nan 0.000 0.413 222 F N 0.698 120.513 119.950 -0.224 0.000 2.134 222 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 222 F C 2.671 178.411 175.800 -0.100 0.000 1.097 222 F CA 0.797 58.637 58.000 -0.266 0.000 1.264 222 F CB -0.300 38.342 39.000 -0.597 0.000 1.001 222 F HN 0.041 nan 8.300 nan 0.000 0.479 223 A N -0.383 122.480 122.820 0.073 0.000 1.858 223 A HA -0.289 4.030 4.320 -0.002 0.000 0.216 223 A C 1.912 179.557 177.584 0.102 0.000 1.190 223 A CA 1.657 53.726 52.037 0.053 0.000 0.617 223 A CB -1.467 17.492 19.000 -0.068 0.000 0.827 223 A HN 0.510 nan 8.150 nan 0.000 0.443 224 Y N 0.478 120.802 120.300 0.040 0.000 2.128 224 Y HA -0.146 4.403 4.550 -0.002 0.000 0.284 224 Y C 1.858 177.809 175.900 0.085 0.000 1.154 224 Y CA 1.988 60.153 58.100 0.109 0.000 1.149 224 Y CB -0.246 38.388 38.460 0.290 0.000 0.976 224 Y HN 0.201 nan 8.280 nan 0.000 0.505 225 L N 0.220 121.523 121.223 0.134 0.000 2.552 225 L HA -0.063 4.276 4.340 -0.002 0.000 0.227 225 L C 0.460 177.333 176.870 0.004 0.000 1.146 225 L CA 1.139 56.001 54.840 0.036 0.000 0.858 225 L CB -0.504 41.611 42.059 0.093 0.000 0.969 225 L HN 0.249 nan 8.230 nan 0.000 0.451 226 D N 1.022 121.435 120.400 0.022 0.000 2.718 226 D HA -0.217 4.421 4.640 -0.002 0.000 0.242 226 D C -0.427 175.906 176.300 0.054 0.000 1.123 226 D CA 0.537 54.553 54.000 0.027 0.000 0.690 226 D CB -1.111 39.680 40.800 -0.015 0.000 1.059 226 D HN 0.241 nan 8.370 nan 0.000 0.429 227 I N 1.319 121.945 120.570 0.093 0.000 2.378 227 I HA 0.187 4.356 4.170 -0.002 0.000 0.291 227 I C 0.689 176.820 176.117 0.022 0.000 0.992 227 I CA -0.989 60.354 61.300 0.071 0.000 1.154 227 I CB 1.579 39.645 38.000 0.110 0.000 1.315 227 I HN -0.084 nan 8.210 nan 0.000 0.448 228 Q N 6.251 126.064 119.800 0.021 0.000 2.314 228 Q HA 0.314 4.653 4.340 -0.002 0.000 0.258 228 Q C -1.093 174.894 176.000 -0.022 0.000 0.954 228 Q CA 0.122 55.921 55.803 -0.007 0.000 0.890 228 Q CB 1.433 30.166 28.738 -0.009 0.000 1.210 228 Q HN 0.611 nan 8.270 nan 0.000 0.410 229 Y N -2.245 117.885 120.300 -0.283 0.000 2.656 229 Y HA 0.431 4.980 4.550 -0.002 0.000 0.334 229 Y C -0.858 174.967 175.900 -0.125 0.000 1.179 229 Y CA -1.264 56.661 58.100 -0.293 0.000 1.050 229 Y CB 1.280 39.264 38.460 -0.793 0.000 1.308 229 Y HN 0.481 nan 8.280 nan 0.000 0.456 230 E N 1.760 121.920 120.200 -0.065 0.000 2.089 230 E HA 0.087 4.436 4.350 -0.002 0.000 0.284 230 E C -1.236 175.378 176.600 0.024 0.000 1.023 230 E CA -0.510 55.841 56.400 -0.082 0.000 0.819 230 E CB 0.603 30.318 29.700 0.025 0.000 1.076 230 E HN 0.657 nan 8.360 nan 0.000 0.396 231 D N 3.824 124.148 120.400 -0.126 0.000 2.558 231 D HA 0.009 4.648 4.640 -0.002 0.000 0.221 231 D C -0.826 175.600 176.300 0.210 0.000 1.143 231 D CA -0.301 53.776 54.000 0.128 0.000 1.010 231 D CB -0.312 40.529 40.800 0.068 0.000 1.068 231 D HN 0.409 nan 8.370 nan 0.000 0.511 232 H N 2.708 121.866 119.070 0.146 0.000 2.944 232 H HA 0.293 4.848 4.556 -0.002 0.000 0.278 232 H C -0.359 175.056 175.328 0.144 0.000 1.083 232 H CA -0.044 56.079 56.048 0.124 0.000 1.479 232 H CB 0.127 29.959 29.762 0.115 0.000 1.486 232 H HN 0.140 nan 8.280 nan 0.000 0.493 233 R N 5.948 126.330 120.500 -0.196 0.000 2.387 233 R HA 0.368 4.707 4.340 -0.002 0.000 0.314 233 R C -0.111 176.010 176.300 -0.298 0.000 0.958 233 R CA -0.787 55.217 56.100 -0.160 0.000 0.846 233 R CB 1.292 31.594 30.300 0.004 0.000 1.147 233 R HN 0.685 nan 8.270 nan 0.000 0.447 234 I N -1.794 118.644 120.570 -0.221 0.000 2.947 234 I HA 0.627 4.796 4.170 -0.002 0.000 0.314 234 I C -0.338 175.820 176.117 0.067 0.000 1.028 234 I CA -1.016 60.228 61.300 -0.094 0.000 1.077 234 I CB 1.903 39.893 38.000 -0.017 0.000 1.274 234 I HN 0.302 nan 8.210 nan 0.000 0.485 235 E N 0.827 121.084 120.200 0.095 0.000 2.249 235 E HA 0.282 4.631 4.350 -0.002 0.000 0.263 235 E C 0.327 177.012 176.600 0.140 0.000 0.950 235 E CA -0.565 55.877 56.400 0.071 0.000 0.827 235 E CB 1.395 31.116 29.700 0.035 0.000 1.220 235 E HN 0.555 nan 8.360 nan 0.000 0.411 236 Q N 0.772 120.597 119.800 0.042 0.000 2.197 236 Q HA -0.215 4.124 4.340 -0.002 0.000 0.207 236 Q C 1.582 177.696 176.000 0.191 0.000 0.984 236 Q CA 1.684 57.555 55.803 0.114 0.000 0.869 236 Q CB -0.460 28.271 28.738 -0.012 0.000 0.906 236 Q HN 0.582 nan 8.270 nan 0.000 0.426 237 A N 1.070 123.964 122.820 0.122 0.000 2.019 237 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 237 A C 1.422 179.091 177.584 0.142 0.000 1.164 237 A CA 1.756 53.860 52.037 0.111 0.000 0.644 237 A CB -0.166 18.877 19.000 0.072 0.000 0.805 237 A HN 0.224 nan 8.150 nan 0.000 0.449 238 D N -1.984 118.528 120.400 0.188 0.000 2.277 238 D HA -0.066 4.572 4.640 -0.002 0.000 0.209 238 D C 1.542 178.012 176.300 0.285 0.000 0.970 238 D CA 0.108 54.229 54.000 0.201 0.000 0.874 238 D CB -0.539 40.380 40.800 0.198 0.000 0.982 238 D HN 0.686 nan 8.370 nan 0.000 0.504 239 W N 1.904 123.271 121.300 0.112 0.000 2.277 239 W HA -0.228 4.431 4.660 -0.002 0.000 0.327 239 W C -1.152 175.414 176.519 0.079 0.000 1.284 239 W CA 1.212 58.627 57.345 0.117 0.000 1.277 239 W CB -1.032 28.557 29.460 0.216 0.000 1.141 239 W HN 0.065 nan 8.180 nan 0.000 0.482 240 P HA -0.275 nan 4.420 nan 0.000 0.214 240 P C 1.016 178.195 177.300 -0.202 0.000 1.164 240 P CA 2.843 65.856 63.100 -0.145 0.000 0.942 240 P CB -0.344 31.347 31.700 -0.016 0.000 0.791 241 E N -1.507 118.640 120.200 -0.087 0.000 2.208 241 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 241 E C 1.961 178.501 176.600 -0.099 0.000 0.988 241 E CA 0.566 56.917 56.400 -0.080 0.000 0.828 241 E CB -0.795 28.893 29.700 -0.020 0.000 0.763 241 E HN 0.197 nan 8.360 nan 0.000 0.478 242 I N 0.777 121.300 120.570 -0.078 0.000 2.163 242 I HA -0.226 3.943 4.170 -0.002 0.000 0.240 242 I C 2.244 178.221 176.117 -0.232 0.000 1.081 242 I CA 1.185 62.469 61.300 -0.027 0.000 1.353 242 I CB -0.936 37.202 38.000 0.231 0.000 1.054 242 I HN 0.148 nan 8.210 nan 0.000 0.407 243 K N 1.251 121.222 120.400 -0.716 0.000 2.020 243 K HA -0.198 4.121 4.320 -0.002 0.000 0.212 243 K C 2.126 178.488 176.600 -0.396 0.000 1.050 243 K CA 2.211 57.954 56.287 -0.906 0.000 0.929 243 K CB -0.028 31.631 32.500 -1.402 0.000 0.714 243 K HN 0.146 nan 8.250 nan 0.000 0.443 244 S N -0.096 115.415 115.700 -0.315 0.000 2.462 244 S HA -0.143 4.326 4.470 -0.002 0.000 0.243 244 S C 1.729 176.244 174.600 -0.141 0.000 1.003 244 S CA 1.703 59.788 58.200 -0.191 0.000 0.970 244 S CB -0.412 62.698 63.200 -0.150 0.000 0.762 244 S HN 0.695 nan 8.310 nan 0.000 0.510 245 T N -0.829 113.649 114.554 -0.127 0.000 3.037 245 T HA 0.303 4.652 4.350 -0.002 0.000 0.252 245 T C 0.542 175.196 174.700 -0.076 0.000 1.073 245 T CA -0.188 61.863 62.100 -0.081 0.000 1.091 245 T CB -0.311 68.531 68.868 -0.044 0.000 0.935 245 T HN 0.172 nan 8.240 nan 0.000 0.488 246 L N 3.104 124.281 121.223 -0.077 0.000 2.417 246 L HA 0.274 4.613 4.340 -0.002 0.000 0.268 246 L C -0.528 176.264 176.870 -0.130 0.000 1.158 246 L CA -1.902 52.908 54.840 -0.050 0.000 0.819 246 L CB 0.504 42.586 42.059 0.037 0.000 1.112 246 L HN 0.041 nan 8.230 nan 0.000 0.458 247 P HA -0.220 nan 4.420 nan 0.000 0.214 247 P C 0.743 177.635 177.300 -0.682 0.000 1.163 247 P CA 1.926 64.772 63.100 -0.423 0.000 0.889 247 P CB 0.115 31.595 31.700 -0.367 0.000 0.790 248 F N -1.625 118.219 119.950 -0.176 0.000 2.735 248 F HA 0.473 4.998 4.527 -0.002 0.000 0.304 248 F C 1.483 177.286 175.800 0.004 0.000 1.119 248 F CA 0.090 58.041 58.000 -0.082 0.000 1.280 248 F CB -0.082 38.870 39.000 -0.081 0.000 0.994 248 F HN 0.027 nan 8.300 nan 0.000 0.520 249 G N 1.045 109.896 108.800 0.085 0.000 2.258 249 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.274 249 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.274 249 G C 0.128 175.217 174.900 0.315 0.000 1.021 249 G CA 0.250 45.410 45.100 0.099 0.000 0.798 249 G HN 0.183 nan 8.290 nan 0.000 0.507 250 K N -0.343 120.268 120.400 0.353 0.000 2.435 250 K HA 0.758 5.077 4.320 -0.002 0.000 0.251 250 K C 0.440 177.229 176.600 0.316 0.000 0.954 250 K CA -0.822 55.692 56.287 0.378 0.000 0.820 250 K CB 2.327 34.992 32.500 0.276 0.000 1.292 250 K HN 0.478 nan 8.250 nan 0.000 0.436 251 I N -1.340 119.322 120.570 0.154 0.000 2.957 251 I HA 0.589 4.758 4.170 -0.002 0.000 0.310 251 I C -2.364 173.820 176.117 0.112 0.000 1.063 251 I CA -2.572 58.778 61.300 0.082 0.000 1.033 251 I CB 1.978 39.875 38.000 -0.172 0.000 1.230 251 I HN 0.301 nan 8.210 nan 0.000 0.447 252 P HA 0.377 nan 4.420 nan 0.000 0.274 252 P C -0.925 176.417 177.300 0.070 0.000 1.246 252 P CA -0.064 63.049 63.100 0.022 0.000 0.795 252 P CB 1.382 32.936 31.700 -0.243 0.000 1.006 253 I N -1.857 118.779 120.570 0.110 0.000 2.934 253 I HA 0.685 4.854 4.170 -0.002 0.000 0.306 253 I C -1.375 174.818 176.117 0.125 0.000 1.110 253 I CA -1.577 59.803 61.300 0.133 0.000 1.019 253 I CB 2.247 40.346 38.000 0.164 0.000 1.227 253 I HN 0.118 nan 8.210 nan 0.000 0.434 254 L N 2.783 124.078 121.223 0.119 0.000 2.406 254 L HA 0.528 4.867 4.340 -0.002 0.000 0.272 254 L C -0.944 176.020 176.870 0.157 0.000 0.980 254 L CA 0.104 55.039 54.840 0.159 0.000 0.831 254 L CB 1.857 44.002 42.059 0.145 0.000 1.253 254 L HN 0.680 nan 8.230 nan 0.000 0.406 255 E N 3.993 124.298 120.200 0.174 0.000 2.174 255 E HA 0.491 4.840 4.350 -0.002 0.000 0.282 255 E C -1.147 175.531 176.600 0.131 0.000 0.992 255 E CA -0.602 55.872 56.400 0.122 0.000 0.803 255 E CB 1.978 31.732 29.700 0.090 0.000 1.090 255 E HN 0.417 nan 8.360 nan 0.000 0.396 256 V N 4.188 124.144 119.914 0.071 0.000 2.304 256 V HA 0.077 4.195 4.120 -0.002 0.000 0.278 256 V C -0.479 175.577 176.094 -0.062 0.000 1.018 256 V CA -0.739 61.551 62.300 -0.015 0.000 0.814 256 V CB 1.023 32.881 31.823 0.058 0.000 1.021 256 V HN 0.767 nan 8.190 nan 0.000 0.440 257 D N 4.584 124.922 120.400 -0.104 0.000 2.689 257 D HA -0.192 4.447 4.640 -0.002 0.000 0.237 257 D C 1.384 177.663 176.300 -0.036 0.000 1.148 257 D CA 1.831 55.786 54.000 -0.075 0.000 0.656 257 D CB -1.075 39.677 40.800 -0.079 0.000 1.050 257 D HN 1.296 nan 8.370 nan 0.000 0.426 258 G N -1.513 107.275 108.800 -0.020 0.000 2.284 258 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.247 258 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.247 258 G C 0.419 175.320 174.900 0.002 0.000 1.012 258 G CA 0.327 45.423 45.100 -0.007 0.000 0.618 258 G HN 0.501 nan 8.290 nan 0.000 0.521 259 L N 2.072 123.295 121.223 0.001 0.000 2.331 259 L HA 0.468 4.807 4.340 -0.002 0.000 0.278 259 L C 0.450 177.332 176.870 0.021 0.000 1.106 259 L CA -0.306 54.537 54.840 0.005 0.000 0.824 259 L CB 1.288 43.344 42.059 -0.005 0.000 1.142 259 L HN 0.073 nan 8.230 nan 0.000 0.443 260 T N 4.916 119.488 114.554 0.030 0.000 2.806 260 T HA 0.564 4.913 4.350 -0.002 0.000 0.290 260 T C -0.030 174.712 174.700 0.070 0.000 0.966 260 T CA -0.327 61.807 62.100 0.056 0.000 1.060 260 T CB 0.812 69.715 68.868 0.060 0.000 0.927 260 T HN 0.289 nan 8.240 nan 0.000 0.485 261 L N 4.726 125.993 121.223 0.073 0.000 2.354 261 L HA 0.637 4.976 4.340 -0.002 0.000 0.269 261 L C 0.179 177.139 176.870 0.150 0.000 1.005 261 L CA -1.171 53.703 54.840 0.057 0.000 0.819 261 L CB 1.665 43.664 42.059 -0.099 0.000 1.311 261 L HN 0.763 nan 8.230 nan 0.000 0.423 262 H N 1.503 120.573 119.070 -0.000 0.000 2.906 262 H HA 0.510 5.064 4.556 -0.002 0.000 0.337 262 H C -1.327 173.986 175.328 -0.025 0.000 1.257 262 H CA -0.883 55.178 56.048 0.022 0.000 1.192 262 H CB 1.719 31.540 29.762 0.099 0.000 1.912 262 H HN 0.499 nan 8.280 nan 0.000 0.573 263 Q N 0.531 120.292 119.800 -0.064 0.000 2.418 263 Q HA -0.140 4.199 4.340 -0.002 0.000 0.290 263 Q C 1.212 177.132 176.000 -0.132 0.000 1.266 263 Q CA 0.796 56.517 55.803 -0.138 0.000 0.732 263 Q CB -1.040 27.520 28.738 -0.296 0.000 0.850 263 Q HN 1.042 nan 8.270 nan 0.000 0.314 264 S N 1.707 117.346 115.700 -0.102 0.000 2.380 264 S HA -0.217 4.252 4.470 -0.002 0.000 0.229 264 S C 1.686 176.193 174.600 -0.155 0.000 1.043 264 S CA 1.777 59.896 58.200 -0.136 0.000 1.038 264 S CB -0.135 62.991 63.200 -0.124 0.000 0.872 264 S HN 0.631 nan 8.310 nan 0.000 0.456 265 L N 1.164 122.319 121.223 -0.114 0.000 2.156 265 L HA 0.081 4.420 4.340 -0.002 0.000 0.208 265 L C 3.209 179.994 176.870 -0.141 0.000 1.095 265 L CA 0.952 55.737 54.840 -0.091 0.000 0.770 265 L CB -0.959 41.091 42.059 -0.015 0.000 0.914 265 L HN 0.483 nan 8.230 nan 0.000 0.439 266 A N 0.649 123.381 122.820 -0.147 0.000 1.902 266 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 266 A C 2.207 179.688 177.584 -0.173 0.000 1.181 266 A CA 1.384 53.328 52.037 -0.155 0.000 0.623 266 A CB -0.527 18.352 19.000 -0.202 0.000 0.818 266 A HN 0.324 nan 8.150 nan 0.000 0.443 267 I N -0.337 120.115 120.570 -0.197 0.000 2.202 267 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 267 I C 2.981 178.932 176.117 -0.276 0.000 1.091 267 I CA 0.972 62.164 61.300 -0.180 0.000 1.368 267 I CB -0.367 37.526 38.000 -0.178 0.000 1.058 267 I HN 0.343 nan 8.210 nan 0.000 0.410 268 A N 0.787 123.348 122.820 -0.432 0.000 1.908 268 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 268 A C 2.443 179.421 177.584 -1.011 0.000 1.181 268 A CA 1.928 53.520 52.037 -0.741 0.000 0.627 268 A CB -0.681 17.818 19.000 -0.835 0.000 0.818 268 A HN 0.355 nan 8.150 nan 0.000 0.445 269 R N -2.094 117.911 120.500 -0.825 0.000 2.092 269 R HA -0.173 4.165 4.340 -0.002 0.000 0.231 269 R C 2.083 178.183 176.300 -0.333 0.000 1.119 269 R CA 1.744 57.490 56.100 -0.589 0.000 0.970 269 R CB -0.493 29.698 30.300 -0.181 0.000 0.864 269 R HN 0.627 nan 8.270 nan 0.000 0.440 270 Y N 1.201 121.298 120.300 -0.337 0.000 2.128 270 Y HA -0.215 4.333 4.550 -0.002 0.000 0.284 270 Y C 1.731 177.488 175.900 -0.239 0.000 1.154 270 Y CA 1.833 59.798 58.100 -0.225 0.000 1.149 270 Y CB -0.325 38.032 38.460 -0.173 0.000 0.976 270 Y HN 0.038 nan 8.280 nan 0.000 0.505 271 L N -0.359 120.622 121.223 -0.404 0.000 2.141 271 L HA -0.149 4.189 4.340 -0.002 0.000 0.209 271 L C 2.361 178.970 176.870 -0.435 0.000 1.094 271 L CA 1.736 56.278 54.840 -0.497 0.000 0.763 271 L CB -0.853 40.882 42.059 -0.540 0.000 0.908 271 L HN 0.396 nan 8.230 nan 0.000 0.437 272 T N -3.651 110.621 114.554 -0.470 0.000 3.081 272 T HA -0.042 4.307 4.350 -0.002 0.000 0.255 272 T C 0.937 175.489 174.700 -0.247 0.000 1.113 272 T CA -0.213 61.662 62.100 -0.375 0.000 1.082 272 T CB -0.029 68.512 68.868 -0.545 0.000 0.939 272 T HN 0.073 nan 8.240 nan 0.000 0.506 273 K N 2.006 122.253 120.400 -0.255 0.000 2.489 273 K HA -0.019 4.300 4.320 -0.002 0.000 0.278 273 K C -0.001 176.514 176.600 -0.141 0.000 1.000 273 K CA 0.245 56.434 56.287 -0.164 0.000 1.012 273 K CB 0.022 32.426 32.500 -0.161 0.000 0.903 273 K HN 0.206 nan 8.250 nan 0.000 0.485 274 N N 0.974 119.621 118.700 -0.088 0.000 2.850 274 N HA -0.171 4.568 4.740 -0.002 0.000 0.249 274 N C -0.508 174.967 175.510 -0.058 0.000 1.060 274 N CA 1.596 54.606 53.050 -0.067 0.000 0.825 274 N CB -1.520 36.924 38.487 -0.071 0.000 1.132 274 N HN 0.867 nan 8.380 nan 0.000 0.564 275 T N -3.022 111.495 114.554 -0.063 0.000 2.910 275 T HA 0.407 4.756 4.350 -0.002 0.000 0.287 275 T C 0.860 175.544 174.700 -0.026 0.000 1.050 275 T CA -0.252 61.826 62.100 -0.037 0.000 1.011 275 T CB 1.980 70.823 68.868 -0.041 0.000 1.195 275 T HN 0.044 nan 8.240 nan 0.000 0.540 276 D N 0.049 120.451 120.400 0.005 0.000 2.363 276 D HA -0.011 4.628 4.640 -0.002 0.000 0.226 276 D C 1.295 177.541 176.300 -0.091 0.000 1.020 276 D CA 0.185 54.174 54.000 -0.017 0.000 0.892 276 D CB -0.131 40.686 40.800 0.028 0.000 0.900 276 D HN 0.504 nan 8.370 nan 0.000 0.531 277 L N -0.093 121.063 121.223 -0.111 0.000 2.607 277 L HA 0.285 4.624 4.340 -0.002 0.000 0.228 277 L C 2.341 179.207 176.870 -0.006 0.000 1.123 277 L CA 0.161 54.884 54.840 -0.196 0.000 0.890 277 L CB 0.224 42.100 42.059 -0.305 0.000 1.103 277 L HN 0.007 nan 8.230 nan 0.000 0.468 278 A N 0.175 122.998 122.820 0.006 0.000 1.975 278 A HA 0.463 4.782 4.320 -0.002 0.000 0.215 278 A C 1.165 178.780 177.584 0.052 0.000 1.170 278 A CA 0.925 53.013 52.037 0.085 0.000 0.656 278 A CB -0.027 18.985 19.000 0.019 0.000 0.821 278 A HN 0.388 nan 8.150 nan 0.000 0.449 279 G N -1.490 107.305 108.800 -0.008 0.000 2.453 279 G HA2 -0.021 3.937 3.960 -0.002 0.000 0.665 279 G HA3 -0.021 3.937 3.960 -0.002 0.000 0.665 279 G C -0.325 174.565 174.900 -0.016 0.000 1.411 279 G CA -0.165 44.925 45.100 -0.016 0.000 0.889 279 G HN 0.207 nan 8.290 nan 0.000 0.651 280 N N -0.655 118.037 118.700 -0.013 0.000 2.467 280 N HA 0.214 4.953 4.740 -0.002 0.000 0.184 280 N C 0.872 176.376 175.510 -0.009 0.000 1.106 280 N CA 0.977 54.020 53.050 -0.010 0.000 0.892 280 N CB 0.451 38.935 38.487 -0.005 0.000 0.969 280 N HN 0.910 nan 8.380 nan 0.000 0.454 281 T N -3.689 110.858 114.554 -0.012 0.000 2.843 281 T HA 0.262 4.611 4.350 -0.002 0.000 0.302 281 T C 0.385 175.064 174.700 -0.035 0.000 1.232 281 T CA -0.849 61.239 62.100 -0.019 0.000 1.009 281 T CB 1.977 70.836 68.868 -0.016 0.000 1.254 281 T HN -0.147 nan 8.240 nan 0.000 0.504 282 E N 0.100 120.276 120.200 -0.040 0.000 2.118 282 E HA -0.134 4.215 4.350 -0.002 0.000 0.195 282 E C 1.843 178.386 176.600 -0.095 0.000 0.992 282 E CA 1.154 57.523 56.400 -0.051 0.000 0.804 282 E CB -0.157 29.517 29.700 -0.043 0.000 0.741 282 E HN 0.474 nan 8.360 nan 0.000 0.458 283 M N 0.553 120.085 119.600 -0.114 0.000 2.086 283 M HA -0.170 4.308 4.480 -0.002 0.000 0.261 283 M C 1.956 178.038 176.300 -0.363 0.000 1.067 283 M CA 1.596 56.764 55.300 -0.220 0.000 1.116 283 M CB -0.696 31.812 32.600 -0.154 0.000 1.348 283 M HN 0.100 nan 8.290 nan 0.000 0.407 284 E N -0.391 119.716 120.200 -0.155 0.000 2.150 284 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 284 E C 2.046 178.617 176.600 -0.048 0.000 0.985 284 E CA 0.851 57.230 56.400 -0.034 0.000 0.814 284 E CB -0.065 29.662 29.700 0.044 0.000 0.752 284 E HN 0.571 nan 8.360 nan 0.000 0.466 285 Q N -0.190 119.570 119.800 -0.066 0.000 2.170 285 Q HA -0.165 4.174 4.340 -0.002 0.000 0.203 285 Q C 2.301 178.264 176.000 -0.060 0.000 0.976 285 Q CA 1.160 56.943 55.803 -0.034 0.000 0.858 285 Q CB -0.193 28.536 28.738 -0.015 0.000 0.907 285 Q HN 0.327 nan 8.270 nan 0.000 0.433 286 C N 0.237 119.458 119.300 -0.131 0.000 2.446 286 C HA -0.141 4.317 4.460 -0.002 0.000 0.277 286 C C 2.421 177.359 174.990 -0.088 0.000 1.275 286 C CA 0.648 59.585 59.018 -0.135 0.000 1.727 286 C CB -0.834 26.786 27.740 -0.200 0.000 2.010 286 C HN 0.546 nan 8.230 nan 0.000 0.486 287 H N 0.026 119.081 119.070 -0.026 0.000 2.353 287 H HA -0.067 4.488 4.556 -0.002 0.000 0.300 287 H C 2.400 177.671 175.328 -0.094 0.000 1.090 287 H CA 2.000 58.038 56.048 -0.018 0.000 1.327 287 H CB -0.947 28.846 29.762 0.051 0.000 1.383 287 H HN 0.394 nan 8.280 nan 0.000 0.508 288 V N 1.418 121.324 119.914 -0.014 0.000 2.287 288 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 288 V C 2.080 177.967 176.094 -0.345 0.000 1.053 288 V CA 2.084 64.248 62.300 -0.227 0.000 1.027 288 V CB -0.331 31.323 31.823 -0.280 0.000 0.646 288 V HN 0.345 nan 8.190 nan 0.000 0.447 289 D N 0.202 120.479 120.400 -0.205 0.000 2.117 289 D HA -0.115 4.524 4.640 -0.002 0.000 0.197 289 D C 2.216 178.423 176.300 -0.154 0.000 0.987 289 D CA 1.631 55.528 54.000 -0.172 0.000 0.829 289 D CB -0.324 40.450 40.800 -0.044 0.000 0.961 289 D HN 0.445 nan 8.370 nan 0.000 0.460 290 A N 1.038 123.797 122.820 -0.102 0.000 1.902 290 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 290 A C 2.195 179.696 177.584 -0.137 0.000 1.181 290 A CA 0.812 52.799 52.037 -0.084 0.000 0.623 290 A CB -0.472 18.512 19.000 -0.026 0.000 0.818 290 A HN 0.113 nan 8.150 nan 0.000 0.443 291 I N -0.050 120.405 120.570 -0.192 0.000 2.226 291 I HA -0.171 3.998 4.170 -0.002 0.000 0.245 291 I C 2.529 178.565 176.117 -0.134 0.000 1.100 291 I CA 1.141 62.304 61.300 -0.229 0.000 1.374 291 I CB -1.229 36.620 38.000 -0.253 0.000 1.057 291 I HN 0.135 nan 8.210 nan 0.000 0.413 292 V N 1.009 120.791 119.914 -0.220 0.000 2.343 292 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 292 V C 2.122 178.182 176.094 -0.058 0.000 1.051 292 V CA 1.933 64.097 62.300 -0.227 0.000 1.036 292 V CB -0.624 30.797 31.823 -0.669 0.000 0.654 292 V HN 0.305 nan 8.190 nan 0.000 0.451 293 D N -0.503 119.853 120.400 -0.073 0.000 2.178 293 D HA -0.104 4.535 4.640 -0.002 0.000 0.202 293 D C 2.293 178.623 176.300 0.050 0.000 0.974 293 D CA 1.438 55.438 54.000 0.001 0.000 0.841 293 D CB -0.239 40.550 40.800 -0.018 0.000 0.953 293 D HN 0.368 nan 8.370 nan 0.000 0.478 294 T N 0.520 115.084 114.554 0.017 0.000 2.777 294 T HA -0.030 4.319 4.350 -0.002 0.000 0.266 294 T C 2.129 176.901 174.700 0.120 0.000 1.040 294 T CA 0.533 62.649 62.100 0.028 0.000 1.141 294 T CB -0.113 68.716 68.868 -0.064 0.000 0.868 294 T HN 0.121 nan 8.240 nan 0.000 0.444 295 L N 0.613 121.937 121.223 0.168 0.000 2.056 295 L HA -0.060 4.279 4.340 -0.002 0.000 0.207 295 L C 2.519 179.593 176.870 0.340 0.000 1.078 295 L CA 1.240 56.247 54.840 0.278 0.000 0.749 295 L CB -0.446 41.809 42.059 0.328 0.000 0.901 295 L HN 0.197 nan 8.230 nan 0.000 0.433 296 D N -0.021 120.601 120.400 0.370 0.000 2.144 296 D HA -0.199 4.440 4.640 -0.002 0.000 0.200 296 D C 1.718 178.162 176.300 0.240 0.000 0.978 296 D CA 1.062 55.264 54.000 0.336 0.000 0.833 296 D CB 0.107 41.067 40.800 0.266 0.000 0.961 296 D HN 0.155 nan 8.370 nan 0.000 0.470 297 D N -0.760 119.761 120.400 0.202 0.000 2.104 297 D HA -0.179 4.460 4.640 -0.002 0.000 0.194 297 D C 1.711 178.145 176.300 0.223 0.000 0.994 297 D CA 0.660 54.763 54.000 0.171 0.000 0.830 297 D CB -0.452 40.429 40.800 0.134 0.000 0.959 297 D HN 0.245 nan 8.370 nan 0.000 0.452 298 F N 0.964 120.984 119.950 0.118 0.000 2.084 298 F HA -0.146 4.380 4.527 -0.002 0.000 0.296 298 F C 2.206 178.163 175.800 0.262 0.000 1.111 298 F CA 1.094 59.175 58.000 0.136 0.000 1.224 298 F CB -0.273 38.814 39.000 0.145 0.000 0.991 298 F HN -0.175 nan 8.300 nan 0.000 0.471 299 M N -0.244 119.492 119.600 0.227 0.000 2.149 299 M HA -0.187 4.292 4.480 -0.002 0.000 0.261 299 M C 2.203 178.723 176.300 0.367 0.000 1.064 299 M CA 1.440 56.881 55.300 0.235 0.000 1.102 299 M CB -1.806 30.917 32.600 0.206 0.000 1.369 299 M HN 0.085 nan 8.290 nan 0.000 0.408 300 S N -0.399 115.455 115.700 0.257 0.000 2.515 300 S HA -0.076 4.393 4.470 -0.002 0.000 0.231 300 S C 2.017 176.684 174.600 0.111 0.000 0.987 300 S CA 0.453 58.800 58.200 0.244 0.000 0.936 300 S CB -0.428 62.877 63.200 0.175 0.000 0.766 300 S HN 0.497 nan 8.310 nan 0.000 0.528 301 C N 0.828 120.101 119.300 -0.044 0.000 2.446 301 C HA 0.181 4.639 4.460 -0.002 0.000 0.279 301 C C 0.816 175.515 174.990 -0.484 0.000 1.366 301 C CA -0.473 58.388 59.018 -0.260 0.000 1.763 301 C CB -1.274 26.232 27.740 -0.390 0.000 1.929 301 C HN 0.419 nan 8.230 nan 0.000 0.509 302 F N 2.768 122.313 119.950 -0.675 0.000 2.538 302 F HA 0.204 4.730 4.527 -0.001 0.000 0.371 302 F C -1.375 173.913 175.800 -0.853 0.000 1.087 302 F CA -1.984 55.312 58.000 -1.174 0.000 1.250 302 F CB 0.012 37.714 39.000 -2.163 0.000 1.110 302 F HN 0.090 nan 8.300 nan 0.000 0.570 303 P HA -0.010 nan 4.420 nan 0.000 0.230 303 P C 0.179 177.569 177.300 0.150 0.000 1.791 303 P CA 0.010 63.093 63.100 -0.028 0.000 1.020 303 P CB -0.429 31.287 31.700 0.026 0.000 1.977 304 W N 1.908 123.361 121.300 0.256 0.000 2.350 304 W HA -0.113 4.546 4.660 -0.002 0.000 0.289 304 W C 2.252 178.855 176.519 0.140 0.000 1.215 304 W CA 1.031 58.518 57.345 0.237 0.000 1.236 304 W CB -1.030 28.528 29.460 0.163 0.000 1.130 304 W HN 0.238 nan 8.180 nan 0.000 0.541 305 A N -0.183 122.833 122.820 0.325 0.000 2.238 305 A HA 0.060 4.379 4.320 -0.002 0.000 0.210 305 A C 0.704 178.368 177.584 0.134 0.000 1.179 305 A CA 0.081 52.242 52.037 0.206 0.000 0.827 305 A CB -0.478 18.640 19.000 0.196 0.000 0.856 305 A HN 0.056 nan 8.150 nan 0.000 0.488 306 E N 0.243 120.513 120.200 0.117 0.000 2.442 306 E HA 0.103 4.452 4.350 -0.002 0.000 0.262 306 E C 0.626 177.252 176.600 0.044 0.000 1.004 306 E CA 0.459 56.900 56.400 0.068 0.000 0.928 306 E CB 0.660 30.391 29.700 0.051 0.000 0.937 306 E HN 0.099 nan 8.360 nan 0.000 0.446 307 K N 2.262 122.681 120.400 0.032 0.000 2.242 307 K HA 0.133 4.452 4.320 -0.002 0.000 0.200 307 K C -0.066 176.535 176.600 0.001 0.000 1.050 307 K CA 0.647 56.945 56.287 0.019 0.000 0.981 307 K CB 0.308 32.822 32.500 0.023 0.000 0.795 307 K HN 0.337 nan 8.250 nan 0.000 0.477 308 K N 2.242 122.641 120.400 -0.001 0.000 2.127 308 K HA 0.057 4.376 4.320 -0.002 0.000 0.261 308 K C 0.274 176.855 176.600 -0.030 0.000 1.129 308 K CA -0.134 56.146 56.287 -0.011 0.000 0.993 308 K CB 0.577 33.074 32.500 -0.006 0.000 1.410 308 K HN 0.017 nan 8.250 nan 0.000 0.380 309 Q N 1.444 121.218 119.800 -0.042 0.000 2.458 309 Q HA -0.225 4.114 4.340 -0.002 0.000 0.215 309 Q C 1.002 176.953 176.000 -0.081 0.000 0.989 309 Q CA 1.631 57.388 55.803 -0.076 0.000 0.895 309 Q CB -0.066 28.632 28.738 -0.066 0.000 0.934 309 Q HN 0.695 nan 8.270 nan 0.000 0.475 310 D N -0.953 119.418 120.400 -0.050 0.000 2.290 310 D HA -0.083 4.556 4.640 -0.002 0.000 0.224 310 D C 1.773 178.053 176.300 -0.034 0.000 0.967 310 D CA 0.452 54.428 54.000 -0.040 0.000 0.893 310 D CB -0.874 39.911 40.800 -0.024 0.000 1.037 310 D HN 0.060 nan 8.370 nan 0.000 0.477 311 V N 0.302 120.202 119.914 -0.023 0.000 2.913 311 V HA -0.126 3.993 4.120 -0.002 0.000 0.260 311 V C 2.212 178.299 176.094 -0.011 0.000 1.098 311 V CA 1.746 64.038 62.300 -0.013 0.000 1.121 311 V CB -0.620 31.199 31.823 -0.006 0.000 0.714 311 V HN 0.220 nan 8.190 nan 0.000 0.487 312 K N -0.001 120.381 120.400 -0.031 0.000 2.116 312 K HA -0.166 4.153 4.320 -0.002 0.000 0.203 312 K C 2.103 178.679 176.600 -0.039 0.000 1.052 312 K CA 1.637 57.904 56.287 -0.033 0.000 0.952 312 K CB -0.147 32.288 32.500 -0.108 0.000 0.729 312 K HN 0.626 nan 8.250 nan 0.000 0.446 313 E N 0.046 120.188 120.200 -0.098 0.000 2.358 313 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 313 E C 1.835 178.446 176.600 0.018 0.000 1.010 313 E CA 0.473 56.830 56.400 -0.073 0.000 0.856 313 E CB 0.266 29.916 29.700 -0.085 0.000 0.795 313 E HN 0.216 nan 8.360 nan 0.000 0.504 314 Q N -0.097 119.706 119.800 0.004 0.000 2.083 314 Q HA -0.088 4.250 4.340 -0.002 0.000 0.198 314 Q C 1.761 177.754 176.000 -0.013 0.000 0.969 314 Q CA 1.525 57.325 55.803 -0.004 0.000 0.838 314 Q CB 0.035 28.768 28.738 -0.008 0.000 0.900 314 Q HN 0.237 nan 8.270 nan 0.000 0.436 315 M N -1.191 118.406 119.600 -0.005 0.000 2.156 315 M HA -0.008 4.470 4.480 -0.002 0.000 0.264 315 M C 1.503 177.716 176.300 -0.146 0.000 1.067 315 M CA 1.109 56.360 55.300 -0.082 0.000 1.131 315 M CB -0.521 32.021 32.600 -0.096 0.000 1.368 315 M HN 0.134 nan 8.290 nan 0.000 0.416 316 F N 0.712 120.515 119.950 -0.244 0.000 2.069 316 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 316 F C 2.535 178.242 175.800 -0.156 0.000 1.113 316 F CA 1.646 59.513 58.000 -0.221 0.000 1.214 316 F CB -0.918 37.984 39.000 -0.164 0.000 0.978 316 F HN 0.303 nan 8.300 nan 0.000 0.474 317 N N 0.462 119.208 118.700 0.078 0.000 2.061 317 N HA -0.214 4.525 4.740 -0.002 0.000 0.193 317 N C 1.736 177.149 175.510 -0.162 0.000 1.030 317 N CA 1.813 54.849 53.050 -0.023 0.000 0.856 317 N CB -0.120 38.344 38.487 -0.038 0.000 1.023 317 N HN 0.193 nan 8.380 nan 0.000 0.424 318 E N 0.792 120.880 120.200 -0.187 0.000 2.110 318 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 318 E C 2.144 178.627 176.600 -0.195 0.000 0.988 318 E CA 0.510 56.755 56.400 -0.258 0.000 0.804 318 E CB -0.326 29.313 29.700 -0.103 0.000 0.745 318 E HN 0.409 nan 8.360 nan 0.000 0.458 319 L N -0.326 120.762 121.223 -0.226 0.000 2.056 319 L HA -0.141 4.197 4.340 -0.002 0.000 0.207 319 L C 1.956 178.841 176.870 0.026 0.000 1.078 319 L CA 0.531 55.230 54.840 -0.234 0.000 0.749 319 L CB -0.264 41.251 42.059 -0.907 0.000 0.901 319 L HN 0.201 nan 8.230 nan 0.000 0.433 320 L N -0.682 120.559 121.223 0.030 0.000 2.072 320 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 320 L C 2.570 179.467 176.870 0.045 0.000 1.079 320 L CA 1.854 56.786 54.840 0.153 0.000 0.752 320 L CB -1.617 40.546 42.059 0.173 0.000 0.906 320 L HN 0.253 nan 8.230 nan 0.000 0.436 321 T N -1.520 112.968 114.554 -0.109 0.000 2.857 321 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 321 T C 1.721 176.368 174.700 -0.090 0.000 1.048 321 T CA 1.273 63.249 62.100 -0.207 0.000 1.139 321 T CB -0.078 68.485 68.868 -0.509 0.000 0.874 321 T HN 0.279 nan 8.240 nan 0.000 0.455 322 Y N 0.619 120.908 120.300 -0.018 0.000 2.439 322 Y HA 0.169 4.718 4.550 -0.001 0.000 0.281 322 Y C 2.562 178.360 175.900 -0.170 0.000 1.145 322 Y CA -0.405 57.658 58.100 -0.061 0.000 1.252 322 Y CB -0.058 38.429 38.460 0.045 0.000 1.271 322 Y HN 0.030 nan 8.280 nan 0.000 0.516 323 N N 1.229 120.031 118.700 0.169 0.000 2.043 323 N HA -0.205 4.534 4.740 -0.002 0.000 0.193 323 N C 1.872 177.310 175.510 -0.120 0.000 1.037 323 N CA 1.627 54.752 53.050 0.124 0.000 0.851 323 N CB -0.664 37.979 38.487 0.260 0.000 1.027 323 N HN 0.359 nan 8.380 nan 0.000 0.422 324 A N 1.316 124.115 122.820 -0.034 0.000 1.884 324 A HA -0.151 4.167 4.320 -0.002 0.000 0.219 324 A C -0.091 177.388 177.584 -0.175 0.000 1.197 324 A CA 1.842 53.805 52.037 -0.123 0.000 0.637 324 A CB -1.753 17.361 19.000 0.190 0.000 0.827 324 A HN 0.241 nan 8.150 nan 0.000 0.450 325 P HA -0.171 nan 4.420 nan 0.000 0.215 325 P C 1.024 178.232 177.300 -0.154 0.000 1.153 325 P CA 1.604 64.617 63.100 -0.145 0.000 0.853 325 P CB -0.252 31.340 31.700 -0.180 0.000 0.788 326 H N -1.214 117.838 119.070 -0.031 0.000 2.357 326 H HA -0.063 4.492 4.556 -0.001 0.000 0.301 326 H C 1.958 177.208 175.328 -0.131 0.000 1.082 326 H CA 0.970 56.983 56.048 -0.058 0.000 1.342 326 H CB -1.196 28.535 29.762 -0.052 0.000 1.389 326 H HN 0.055 nan 8.280 nan 0.000 0.511 327 L N 0.540 121.687 121.223 -0.127 0.000 2.017 327 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 327 L C 2.169 178.894 176.870 -0.242 0.000 1.073 327 L CA 1.415 56.114 54.840 -0.235 0.000 0.745 327 L CB -0.537 41.239 42.059 -0.471 0.000 0.894 327 L HN 0.048 nan 8.230 nan 0.000 0.432 328 M N -1.002 118.442 119.600 -0.260 0.000 2.108 328 M HA -0.222 4.256 4.480 -0.002 0.000 0.261 328 M C 2.329 178.312 176.300 -0.528 0.000 1.066 328 M CA 1.723 56.780 55.300 -0.405 0.000 1.107 328 M CB -1.411 30.936 32.600 -0.421 0.000 1.356 328 M HN 0.416 nan 8.290 nan 0.000 0.406 329 Q N 1.063 120.702 119.800 -0.269 0.000 2.050 329 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 329 Q C 1.500 177.459 176.000 -0.068 0.000 0.980 329 Q CA 1.916 57.691 55.803 -0.047 0.000 0.840 329 Q CB -0.309 28.496 28.738 0.111 0.000 0.898 329 Q HN 0.408 nan 8.270 nan 0.000 0.424 330 D N -0.283 120.069 120.400 -0.081 0.000 2.123 330 D HA -0.147 4.492 4.640 -0.002 0.000 0.196 330 D C 1.931 178.176 176.300 -0.090 0.000 0.992 330 D CA 1.069 55.028 54.000 -0.068 0.000 0.833 330 D CB -0.174 40.578 40.800 -0.080 0.000 0.954 330 D HN 0.298 nan 8.370 nan 0.000 0.455 331 L N 0.610 121.716 121.223 -0.196 0.000 2.046 331 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 331 L C 2.245 179.004 176.870 -0.184 0.000 1.077 331 L CA 1.075 55.759 54.840 -0.259 0.000 0.747 331 L CB -0.287 41.476 42.059 -0.493 0.000 0.896 331 L HN -0.035 nan 8.230 nan 0.000 0.432 332 D N -0.398 119.883 120.400 -0.198 0.000 2.097 332 D HA -0.172 4.467 4.640 -0.002 0.000 0.195 332 D C 2.011 178.293 176.300 -0.030 0.000 0.989 332 D CA 1.763 55.708 54.000 -0.093 0.000 0.827 332 D CB 0.094 40.914 40.800 0.033 0.000 0.966 332 D HN 0.165 nan 8.370 nan 0.000 0.456 333 T N -0.619 113.929 114.554 -0.010 0.000 2.788 333 T HA -0.180 4.169 4.350 -0.002 0.000 0.268 333 T C 1.690 176.382 174.700 -0.013 0.000 1.044 333 T CA 1.099 63.196 62.100 -0.004 0.000 1.139 333 T CB -0.539 68.332 68.868 0.006 0.000 0.867 333 T HN 0.268 nan 8.240 nan 0.000 0.454 334 Y N 1.451 121.679 120.300 -0.120 0.000 2.181 334 Y HA -0.076 4.473 4.550 -0.002 0.000 0.288 334 Y C 2.097 177.919 175.900 -0.130 0.000 1.146 334 Y CA 0.912 58.933 58.100 -0.132 0.000 1.164 334 Y CB -0.395 37.971 38.460 -0.158 0.000 0.982 334 Y HN 0.111 nan 8.280 nan 0.000 0.515 335 L N 0.195 121.395 121.223 -0.038 0.000 2.093 335 L HA 0.147 4.486 4.340 -0.002 0.000 0.208 335 L C 1.661 178.450 176.870 -0.134 0.000 1.085 335 L CA 1.584 56.365 54.840 -0.098 0.000 0.755 335 L CB -1.186 40.827 42.059 -0.077 0.000 0.904 335 L HN 0.517 nan 8.230 nan 0.000 0.435 336 G N -0.816 107.920 108.800 -0.106 0.000 2.582 336 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.288 336 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.288 336 G C 0.784 175.639 174.900 -0.074 0.000 1.247 336 G CA 0.092 45.137 45.100 -0.091 0.000 0.972 336 G HN 0.880 nan 8.290 nan 0.000 0.557 337 G N 0.102 108.859 108.800 -0.072 0.000 3.189 337 G HA2 0.395 4.354 3.960 -0.002 0.000 0.225 337 G HA3 0.395 4.354 3.960 -0.002 0.000 0.225 337 G C 0.860 175.715 174.900 -0.076 0.000 1.159 337 G CA 0.608 45.670 45.100 -0.063 0.000 0.763 337 G HN 0.684 nan 8.290 nan 0.000 0.549 338 R N 0.069 120.517 120.500 -0.086 0.000 2.784 338 R HA 0.126 4.465 4.340 -0.002 0.000 0.266 338 R C 1.027 177.255 176.300 -0.121 0.000 1.044 338 R CA -0.023 56.027 56.100 -0.084 0.000 1.151 338 R CB 0.891 31.145 30.300 -0.077 0.000 1.037 338 R HN 0.261 nan 8.270 nan 0.000 0.478 339 E N 0.902 121.009 120.200 -0.154 0.000 2.046 339 E HA -0.088 4.261 4.350 -0.002 0.000 0.190 339 E C -0.373 175.877 176.600 -0.583 0.000 0.982 339 E CA 0.975 57.137 56.400 -0.396 0.000 0.800 339 E CB 0.249 29.695 29.700 -0.423 0.000 0.756 339 E HN 0.375 nan 8.360 nan 0.000 0.449 340 W N -0.883 120.425 121.300 0.014 0.000 2.820 340 W HA 0.363 5.022 4.660 -0.002 0.000 0.350 340 W C 0.744 177.264 176.519 0.002 0.000 1.116 340 W CA -0.837 56.522 57.345 0.024 0.000 1.146 340 W CB 0.550 30.023 29.460 0.021 0.000 1.433 340 W HN -0.149 nan 8.180 nan 0.000 0.561 341 L N 1.111 122.499 121.223 0.275 0.000 2.012 341 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 341 L C 0.279 177.250 176.870 0.168 0.000 1.073 341 L CA 1.473 56.424 54.840 0.185 0.000 0.748 341 L CB -0.434 41.720 42.059 0.159 0.000 0.891 341 L HN 0.276 nan 8.230 nan 0.000 0.431 342 I N -1.137 119.522 120.570 0.148 0.000 2.465 342 I HA 0.551 4.720 4.170 -0.002 0.000 0.291 342 I C 0.609 176.778 176.117 0.087 0.000 1.014 342 I CA -0.109 61.251 61.300 0.100 0.000 1.093 342 I CB 1.319 39.368 38.000 0.083 0.000 1.267 342 I HN 0.189 nan 8.210 nan 0.000 0.431 343 G N 5.552 114.394 108.800 0.071 0.000 2.601 343 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.252 343 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.252 343 G C 0.207 175.177 174.900 0.116 0.000 1.294 343 G CA 0.281 45.421 45.100 0.067 0.000 0.912 343 G HN 0.722 nan 8.290 nan 0.000 0.574 344 M N 0.220 119.885 119.600 0.110 0.000 2.356 344 M HA 0.554 5.033 4.480 -0.002 0.000 0.262 344 M C 0.694 177.139 176.300 0.243 0.000 1.097 344 M CA 0.091 55.502 55.300 0.184 0.000 0.991 344 M CB -0.322 32.346 32.600 0.113 0.000 1.450 344 M HN 1.529 nan 8.290 nan 0.000 0.495 345 S N -1.396 114.318 115.700 0.023 0.000 2.588 345 S HA 0.742 5.211 4.470 -0.002 0.000 0.275 345 S C -0.463 173.587 174.600 -0.916 0.000 1.130 345 S CA -1.022 56.950 58.200 -0.380 0.000 0.855 345 S CB 1.674 64.749 63.200 -0.209 0.000 1.116 345 S HN 0.170 nan 8.310 nan 0.000 0.472 346 V N 2.551 121.483 119.914 -1.636 0.000 2.788 346 V HA 0.487 4.606 4.120 -0.002 0.000 0.307 346 V C 0.287 175.943 176.094 -0.730 0.000 1.069 346 V CA 1.366 62.800 62.300 -1.444 0.000 1.173 346 V CB 0.514 31.448 31.823 -1.482 0.000 0.925 346 V HN 1.359 nan 8.190 nan 0.000 0.492 347 T N 4.318 118.546 114.554 -0.544 0.000 2.865 347 T HA 0.388 4.737 4.350 -0.002 0.000 0.294 347 T C 0.615 175.017 174.700 -0.496 0.000 1.119 347 T CA -0.191 61.660 62.100 -0.415 0.000 1.007 347 T CB 1.364 70.087 68.868 -0.242 0.000 1.225 347 T HN 0.914 nan 8.240 nan 0.000 0.515 348 W N 0.381 121.347 121.300 -0.556 0.000 2.721 348 W HA 0.210 4.869 4.660 -0.002 0.000 0.245 348 W C 1.337 177.787 176.519 -0.115 0.000 1.276 348 W CA 0.432 57.490 57.345 -0.478 0.000 1.342 348 W CB -1.694 27.587 29.460 -0.298 0.000 1.135 348 W HN 0.812 nan 8.180 nan 0.000 0.654 349 A N 1.668 124.235 122.820 -0.422 0.000 1.929 349 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 349 A C 1.876 179.518 177.584 0.097 0.000 1.176 349 A CA 1.791 53.656 52.037 -0.287 0.000 0.628 349 A CB -0.769 18.046 19.000 -0.309 0.000 0.816 349 A HN 0.149 nan 8.150 nan 0.000 0.444 350 D N -0.542 119.940 120.400 0.138 0.000 2.117 350 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 350 D C 1.644 178.268 176.300 0.539 0.000 0.987 350 D CA 1.016 55.247 54.000 0.385 0.000 0.829 350 D CB -0.360 40.702 40.800 0.436 0.000 0.961 350 D HN 0.372 nan 8.370 nan 0.000 0.460 351 F N 0.646 120.743 119.950 0.245 0.000 2.095 351 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 351 F C 2.414 178.324 175.800 0.183 0.000 1.104 351 F CA 0.394 58.552 58.000 0.263 0.000 1.232 351 F CB -1.363 37.803 39.000 0.277 0.000 0.987 351 F HN 0.010 nan 8.300 nan 0.000 0.475 352 Y N -0.515 119.948 120.300 0.271 0.000 2.224 352 Y HA -0.266 4.283 4.550 -0.002 0.000 0.289 352 Y C 2.558 178.551 175.900 0.155 0.000 1.146 352 Y CA 1.415 59.594 58.100 0.132 0.000 1.182 352 Y CB -0.834 37.671 38.460 0.074 0.000 0.983 352 Y HN 0.266 nan 8.280 nan 0.000 0.524 353 W N 0.968 122.338 121.300 0.117 0.000 2.355 353 W HA -0.227 4.432 4.660 -0.002 0.000 0.309 353 W C 2.059 178.596 176.519 0.030 0.000 1.206 353 W CA 1.875 59.248 57.345 0.046 0.000 1.284 353 W CB -0.257 29.258 29.460 0.091 0.000 1.145 353 W HN 0.112 nan 8.180 nan 0.000 0.502 354 E N 1.178 121.255 120.200 -0.206 0.000 2.077 354 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 354 E C 2.114 178.523 176.600 -0.317 0.000 0.989 354 E CA 1.803 58.005 56.400 -0.329 0.000 0.800 354 E CB -0.638 29.091 29.700 0.048 0.000 0.746 354 E HN 0.437 nan 8.360 nan 0.000 0.452 355 I N 0.189 120.595 120.570 -0.274 0.000 2.163 355 I HA -0.334 3.835 4.170 -0.002 0.000 0.240 355 I C 2.771 178.683 176.117 -0.341 0.000 1.081 355 I CA 0.930 62.031 61.300 -0.332 0.000 1.353 355 I CB -0.381 37.356 38.000 -0.438 0.000 1.054 355 I HN 0.194 nan 8.210 nan 0.000 0.407 356 C N 0.628 119.677 119.300 -0.419 0.000 2.432 356 C HA -0.154 4.305 4.460 -0.002 0.000 0.277 356 C C 3.337 178.162 174.990 -0.275 0.000 1.249 356 C CA 1.470 60.293 59.018 -0.324 0.000 1.725 356 C CB -1.139 26.444 27.740 -0.262 0.000 2.028 356 C HN 0.657 nan 8.230 nan 0.000 0.477 357 S N 0.147 115.526 115.700 -0.534 0.000 2.399 357 S HA -0.180 4.289 4.470 -0.002 0.000 0.231 357 S C 1.553 175.966 174.600 -0.312 0.000 1.022 357 S CA 2.108 59.951 58.200 -0.596 0.000 0.983 357 S CB -0.994 61.383 63.200 -1.371 0.000 0.803 357 S HN 0.621 nan 8.310 nan 0.000 0.480 358 T N 2.297 116.684 114.554 -0.278 0.000 2.684 358 T HA -0.092 4.257 4.350 -0.002 0.000 0.267 358 T C 1.987 176.637 174.700 -0.084 0.000 1.036 358 T CA 2.068 64.077 62.100 -0.151 0.000 1.148 358 T CB -0.993 67.807 68.868 -0.112 0.000 0.863 358 T HN 0.586 nan 8.240 nan 0.000 0.436 359 T N 2.265 116.780 114.554 -0.065 0.000 2.777 359 T HA 0.070 4.419 4.350 -0.002 0.000 0.266 359 T C 1.977 176.779 174.700 0.170 0.000 1.040 359 T CA 0.787 62.913 62.100 0.043 0.000 1.141 359 T CB -0.401 68.494 68.868 0.044 0.000 0.868 359 T HN 0.241 nan 8.240 nan 0.000 0.444 360 L N 0.476 121.761 121.223 0.102 0.000 2.131 360 L HA -0.023 4.316 4.340 -0.002 0.000 0.210 360 L C 2.328 179.306 176.870 0.179 0.000 1.092 360 L CA 0.999 55.941 54.840 0.170 0.000 0.759 360 L CB -0.548 41.590 42.059 0.132 0.000 0.903 360 L HN 0.273 nan 8.230 nan 0.000 0.435 361 L N -1.154 120.108 121.223 0.065 0.000 2.275 361 L HA -0.152 4.187 4.340 -0.002 0.000 0.215 361 L C 2.400 179.269 176.870 -0.002 0.000 1.119 361 L CA 0.368 55.230 54.840 0.036 0.000 0.790 361 L CB -0.350 41.701 42.059 -0.013 0.000 0.919 361 L HN 0.071 nan 8.230 nan 0.000 0.443 362 V N -0.657 119.217 119.914 -0.066 0.000 2.427 362 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 362 V C 1.957 177.838 176.094 -0.355 0.000 1.051 362 V CA 1.899 64.033 62.300 -0.277 0.000 1.048 362 V CB -0.474 31.051 31.823 -0.498 0.000 0.666 362 V HN 0.304 nan 8.190 nan 0.000 0.456 363 F N -0.292 119.690 119.950 0.054 0.000 2.530 363 F HA 0.259 4.785 4.527 -0.002 0.000 0.292 363 F C 1.368 177.212 175.800 0.074 0.000 1.109 363 F CA 0.430 58.478 58.000 0.081 0.000 1.450 363 F CB 0.297 39.380 39.000 0.137 0.000 1.114 363 F HN -0.035 nan 8.300 nan 0.000 0.560 364 K N 0.658 121.197 120.400 0.232 0.000 2.752 364 K HA 0.278 4.597 4.320 -0.002 0.000 0.199 364 K C -2.468 174.197 176.600 0.108 0.000 1.069 364 K CA -1.622 54.762 56.287 0.162 0.000 1.033 364 K CB 1.094 33.704 32.500 0.183 0.000 1.229 364 K HN -0.203 nan 8.250 nan 0.000 0.572 365 P HA -0.198 nan 4.420 nan 0.000 0.217 365 P C 0.383 177.718 177.300 0.058 0.000 1.148 365 P CA 1.234 64.362 63.100 0.046 0.000 0.828 365 P CB 0.177 31.893 31.700 0.026 0.000 0.783 366 D N -1.172 119.269 120.400 0.068 0.000 2.328 366 D HA -0.033 4.606 4.640 -0.002 0.000 0.221 366 D C 1.651 178.011 176.300 0.100 0.000 1.072 366 D CA -0.117 53.926 54.000 0.071 0.000 0.850 366 D CB -0.841 39.994 40.800 0.059 0.000 0.922 366 D HN 0.032 nan 8.370 nan 0.000 0.516 367 L N -0.029 121.264 121.223 0.118 0.000 2.051 367 L HA -0.184 4.155 4.340 -0.002 0.000 0.214 367 L C 1.329 178.324 176.870 0.208 0.000 1.076 367 L CA 1.604 56.536 54.840 0.153 0.000 0.758 367 L CB -0.251 41.902 42.059 0.157 0.000 0.890 367 L HN 0.086 nan 8.230 nan 0.000 0.433 368 L N -0.881 120.460 121.223 0.196 0.000 2.769 368 L HA 0.144 4.483 4.340 -0.002 0.000 0.240 368 L C 1.393 178.370 176.870 0.177 0.000 1.163 368 L CA 0.347 55.340 54.840 0.255 0.000 0.962 368 L CB -0.512 41.687 42.059 0.233 0.000 1.258 368 L HN 0.121 nan 8.230 nan 0.000 0.513 369 D N 0.290 120.759 120.400 0.115 0.000 2.149 369 D HA -0.174 4.465 4.640 -0.002 0.000 0.198 369 D C 1.308 177.604 176.300 -0.006 0.000 0.990 369 D CA 1.403 55.434 54.000 0.051 0.000 0.839 369 D CB 0.009 40.831 40.800 0.037 0.000 0.948 369 D HN 0.438 nan 8.370 nan 0.000 0.460 370 N N -1.219 117.434 118.700 -0.078 0.000 2.270 370 N HA 0.028 4.767 4.740 -0.002 0.000 0.198 370 N C -0.437 174.748 175.510 -0.542 0.000 1.117 370 N CA -0.001 52.867 53.050 -0.304 0.000 0.845 370 N CB 0.369 38.619 38.487 -0.394 0.000 0.980 370 N HN 0.217 nan 8.380 nan 0.000 0.486 371 H N -0.561 118.536 119.070 0.045 0.000 2.379 371 H HA 0.154 4.709 4.556 -0.002 0.000 0.229 371 H C -1.818 173.544 175.328 0.057 0.000 1.423 371 H CA -1.547 54.527 56.048 0.044 0.000 1.375 371 H CB 0.856 30.648 29.762 0.050 0.000 1.592 371 H HN 0.089 nan 8.280 nan 0.000 0.507 372 P HA -0.213 nan 4.420 nan 0.000 0.219 372 P C 1.172 178.524 177.300 0.086 0.000 1.146 372 P CA 1.104 64.252 63.100 0.080 0.000 0.808 372 P CB 0.540 32.262 31.700 0.037 0.000 0.779 373 R N -0.435 120.113 120.500 0.080 0.000 2.115 373 R HA 0.038 4.377 4.340 -0.002 0.000 0.230 373 R C 2.597 178.944 176.300 0.080 0.000 1.111 373 R CA 0.887 57.017 56.100 0.050 0.000 0.976 373 R CB -0.705 29.607 30.300 0.020 0.000 0.870 373 R HN 0.273 nan 8.270 nan 0.000 0.445 374 L N 0.217 121.520 121.223 0.134 0.000 2.217 374 L HA -0.094 4.245 4.340 -0.002 0.000 0.211 374 L C 2.202 179.303 176.870 0.385 0.000 1.107 374 L CA 0.606 55.583 54.840 0.227 0.000 0.783 374 L CB -0.195 41.999 42.059 0.225 0.000 0.919 374 L HN 0.017 nan 8.230 nan 0.000 0.442 375 V N -0.764 119.299 119.914 0.248 0.000 2.379 375 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 375 V C 2.519 178.700 176.094 0.144 0.000 1.044 375 V CA 2.109 64.523 62.300 0.189 0.000 1.036 375 V CB -0.544 31.356 31.823 0.128 0.000 0.664 375 V HN 0.423 nan 8.190 nan 0.000 0.453 376 T N 0.749 115.365 114.554 0.104 0.000 2.759 376 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 376 T C 1.894 176.626 174.700 0.054 0.000 1.042 376 T CA 1.790 63.921 62.100 0.052 0.000 1.140 376 T CB -0.330 68.543 68.868 0.008 0.000 0.864 376 T HN 0.278 nan 8.240 nan 0.000 0.455 377 L N 1.265 122.552 121.223 0.107 0.000 2.017 377 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 377 L C 2.429 179.451 176.870 0.254 0.000 1.073 377 L CA 1.691 56.618 54.840 0.145 0.000 0.745 377 L CB -0.546 41.653 42.059 0.233 0.000 0.894 377 L HN 0.061 nan 8.230 nan 0.000 0.432 378 R N -0.403 120.270 120.500 0.288 0.000 2.083 378 R HA -0.186 4.153 4.340 -0.002 0.000 0.237 378 R C 2.321 178.706 176.300 0.141 0.000 1.137 378 R CA 1.982 58.186 56.100 0.174 0.000 0.951 378 R CB -0.312 30.025 30.300 0.062 0.000 0.851 378 R HN 0.378 nan 8.270 nan 0.000 0.434 379 K N 0.497 120.964 120.400 0.111 0.000 2.097 379 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 379 K C 2.019 178.684 176.600 0.109 0.000 1.049 379 K CA 1.311 57.650 56.287 0.088 0.000 0.933 379 K CB -0.008 32.528 32.500 0.060 0.000 0.717 379 K HN 0.137 nan 8.250 nan 0.000 0.442 380 K N 0.497 120.959 120.400 0.104 0.000 2.057 380 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 380 K C 2.068 178.858 176.600 0.315 0.000 1.049 380 K CA 1.275 57.637 56.287 0.126 0.000 0.931 380 K CB -0.112 32.321 32.500 -0.112 0.000 0.714 380 K HN -0.055 nan 8.250 nan 0.000 0.440 381 V N 1.820 121.957 119.914 0.372 0.000 2.295 381 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 381 V C 2.074 178.312 176.094 0.239 0.000 1.049 381 V CA 1.722 64.278 62.300 0.426 0.000 1.024 381 V CB -0.505 31.585 31.823 0.444 0.000 0.648 381 V HN 0.366 nan 8.190 nan 0.000 0.447 382 Q N -0.022 119.878 119.800 0.167 0.000 2.364 382 Q HA -0.042 4.297 4.340 -0.002 0.000 0.207 382 Q C 2.072 178.122 176.000 0.083 0.000 0.970 382 Q CA 1.321 57.177 55.803 0.088 0.000 0.888 382 Q CB -0.288 28.491 28.738 0.067 0.000 0.951 382 Q HN 0.673 nan 8.270 nan 0.000 0.469 383 A N 0.550 123.445 122.820 0.125 0.000 2.195 383 A HA 0.123 4.442 4.320 -0.002 0.000 0.210 383 A C 0.859 178.529 177.584 0.142 0.000 1.165 383 A CA -0.251 51.855 52.037 0.116 0.000 0.806 383 A CB 0.079 19.149 19.000 0.115 0.000 0.847 383 A HN 0.201 nan 8.150 nan 0.000 0.482 384 I N 1.117 121.800 120.570 0.189 0.000 2.587 384 I HA 0.033 4.202 4.170 -0.002 0.000 0.284 384 I C -1.420 174.782 176.117 0.142 0.000 1.134 384 I CA -1.419 60.013 61.300 0.218 0.000 1.410 384 I CB 0.937 39.129 38.000 0.319 0.000 1.392 384 I HN 0.084 nan 8.210 nan 0.000 0.545 385 P HA -0.343 nan 4.420 nan 0.000 0.216 385 P C 1.479 178.817 177.300 0.063 0.000 1.167 385 P CA 2.158 65.302 63.100 0.074 0.000 0.933 385 P CB 0.187 31.923 31.700 0.060 0.000 0.793 386 A N -1.164 121.698 122.820 0.069 0.000 1.908 386 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 386 A C 2.350 179.970 177.584 0.059 0.000 1.181 386 A CA 2.337 54.410 52.037 0.061 0.000 0.627 386 A CB -1.737 17.287 19.000 0.040 0.000 0.818 386 A HN 0.079 nan 8.150 nan 0.000 0.445 387 V N -0.341 119.587 119.914 0.023 0.000 2.323 387 V HA -0.185 3.933 4.120 -0.002 0.000 0.244 387 V C 3.051 179.101 176.094 -0.074 0.000 1.041 387 V CA 1.776 63.989 62.300 -0.145 0.000 1.025 387 V CB -1.327 30.330 31.823 -0.276 0.000 0.656 387 V HN 0.620 nan 8.190 nan 0.000 0.451 388 A N 0.722 123.534 122.820 -0.013 0.000 1.908 388 A HA -0.330 3.989 4.320 -0.002 0.000 0.218 388 A C 2.069 179.648 177.584 -0.009 0.000 1.181 388 A CA 2.526 54.557 52.037 -0.009 0.000 0.627 388 A CB -0.951 18.061 19.000 0.020 0.000 0.818 388 A HN 0.633 nan 8.150 nan 0.000 0.445 389 N N -1.184 117.532 118.700 0.027 0.000 2.166 389 N HA -0.196 4.543 4.740 -0.002 0.000 0.186 389 N C 1.635 177.181 175.510 0.059 0.000 1.019 389 N CA 1.856 54.930 53.050 0.040 0.000 0.856 389 N CB -0.352 38.175 38.487 0.067 0.000 0.993 389 N HN 0.741 nan 8.380 nan 0.000 0.426 390 W N 0.886 122.132 121.300 -0.090 0.000 2.407 390 W HA -0.067 4.592 4.660 -0.002 0.000 0.305 390 W C 1.458 177.928 176.519 -0.083 0.000 1.196 390 W CA 0.746 58.039 57.345 -0.087 0.000 1.311 390 W CB -0.308 29.060 29.460 -0.155 0.000 1.135 390 W HN 0.065 nan 8.180 nan 0.000 0.514 391 I N 1.096 121.493 120.570 -0.289 0.000 2.335 391 I HA -0.334 3.835 4.170 -0.002 0.000 0.251 391 I C 2.628 178.568 176.117 -0.296 0.000 1.129 391 I CA 1.399 62.505 61.300 -0.323 0.000 1.402 391 I CB -0.581 37.337 38.000 -0.136 0.000 1.069 391 I HN -0.039 nan 8.210 nan 0.000 0.424 392 K N 1.203 121.474 120.400 -0.215 0.000 2.031 392 K HA -0.091 4.228 4.320 -0.002 0.000 0.205 392 K C 2.215 178.691 176.600 -0.207 0.000 1.049 392 K CA 1.187 57.377 56.287 -0.161 0.000 0.939 392 K CB 0.082 32.527 32.500 -0.091 0.000 0.717 392 K HN 0.223 nan 8.250 nan 0.000 0.438 393 R N 0.787 121.138 120.500 -0.250 0.000 2.240 393 R HA 0.004 4.342 4.340 -0.002 0.000 0.203 393 R C 0.554 176.604 176.300 -0.416 0.000 1.011 393 R CA 0.065 56.017 56.100 -0.247 0.000 1.007 393 R CB -0.019 30.205 30.300 -0.127 0.000 0.911 393 R HN 0.230 nan 8.270 nan 0.000 0.468 394 R N 2.217 122.245 120.500 -0.786 0.000 2.679 394 R HA 0.141 4.480 4.340 -0.002 0.000 0.268 394 R C -2.435 173.624 176.300 -0.402 0.000 1.044 394 R CA -1.470 54.069 56.100 -0.935 0.000 1.105 394 R CB -0.455 28.985 30.300 -1.433 0.000 0.989 394 R HN -0.244 nan 8.270 nan 0.000 0.447 395 P HA -0.043 nan 4.420 nan 0.000 0.265 395 P C -0.986 176.256 177.300 -0.096 0.000 1.193 395 P CA 0.196 63.234 63.100 -0.104 0.000 0.765 395 P CB 0.555 32.242 31.700 -0.022 0.000 0.823 396 Q N 1.693 121.443 119.800 -0.083 0.000 2.337 396 Q HA 0.356 4.694 4.340 -0.002 0.000 0.255 396 Q C 0.157 176.128 176.000 -0.048 0.000 0.997 396 Q CA -0.078 55.682 55.803 -0.071 0.000 0.925 396 Q CB 0.511 29.206 28.738 -0.071 0.000 1.212 396 Q HN 0.496 nan 8.270 nan 0.000 0.436 397 T N -1.837 112.694 114.554 -0.038 0.000 2.906 397 T HA 0.297 4.646 4.350 -0.002 0.000 0.295 397 T C 0.635 175.312 174.700 -0.039 0.000 1.075 397 T CA -1.061 61.020 62.100 -0.031 0.000 1.005 397 T CB 2.048 70.910 68.868 -0.010 0.000 1.136 397 T HN 0.515 nan 8.240 nan 0.000 0.498 398 K N -0.162 120.211 120.400 -0.046 0.000 2.032 398 K HA -0.026 4.292 4.320 -0.002 0.000 0.209 398 K C 0.026 176.596 176.600 -0.050 0.000 1.048 398 K CA 1.294 57.545 56.287 -0.062 0.000 0.927 398 K CB -0.234 32.230 32.500 -0.060 0.000 0.712 398 K HN 0.570 nan 8.250 nan 0.000 0.441 399 L N 0.000 121.210 121.223 -0.022 0.000 2.949 399 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 399 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 399 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502