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 3l0v_1_A DATA FIRST_RESID 216 DATA SEQUENCE ADPDPMKNTc KLLVVADHRF YRYMGRGEES TTTNYLIELI DRVDDIYRNT DATA SEQUENCE AWDNAGFKGY GIQIEQIRIL KSPQEVKPGE KHYNMAKSYP NEEKDAWDVK DATA SEQUENCE MLLEQFSFDI AEEASKVcLA HLFTYQDFDM GTLGLAYGGS PXXXXHGGVc DATA SEQUENCE PKAYYSPVGK KNIYLNSGLT STKNYGKTIL TKEADLVTTH ELGHNFGAEH DATA SEQUENCE DPDGLAEcAP NEDQGGKYVM YPIAVSGDHE NNKMFSQcSK QSIYKTIESK DATA SEQUENCE AQEcFQERS 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 216 A HA 0.000 nan 4.320 nan 0.000 0.244 216 A C 0.000 177.795 177.584 0.352 0.000 1.274 216 A CA 0.000 52.127 52.037 0.149 0.000 0.836 216 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 217 D N 2.889 123.500 120.400 0.352 0.000 2.192 217 D HA 0.547 5.188 4.640 0.002 0.000 0.246 217 D C -2.520 174.022 176.300 0.403 0.000 1.042 217 D CA -0.887 53.321 54.000 0.346 0.000 0.847 217 D CB 1.737 42.653 40.800 0.193 0.000 1.186 217 D HN 0.280 nan 8.370 nan 0.000 0.461 218 P HA 0.094 nan 4.420 nan 0.000 0.271 218 P C -0.510 176.843 177.300 0.089 0.000 1.216 218 P CA -0.216 62.962 63.100 0.130 0.000 0.776 218 P CB 0.685 32.315 31.700 -0.116 0.000 0.881 219 D N 3.646 124.107 120.400 0.101 0.000 2.412 219 D HA 0.127 4.768 4.640 0.002 0.000 0.224 219 D C -1.529 174.760 176.300 -0.019 0.000 1.093 219 D CA -2.493 51.543 54.000 0.061 0.000 0.850 219 D CB 0.867 41.727 40.800 0.100 0.000 1.046 219 D HN 0.131 nan 8.370 nan 0.000 0.507 220 P HA -0.112 nan 4.420 nan 0.000 0.225 220 P C 1.328 178.608 177.300 -0.033 0.000 1.148 220 P CA 0.609 63.664 63.100 -0.076 0.000 0.779 220 P CB 0.242 31.909 31.700 -0.054 0.000 0.780 221 M N -0.848 118.754 119.600 0.003 0.000 2.558 221 M HA 0.027 4.508 4.480 0.002 0.000 0.255 221 M C 0.764 177.097 176.300 0.055 0.000 1.113 221 M CA 1.114 56.428 55.300 0.023 0.000 1.097 221 M CB -0.240 32.375 32.600 0.026 0.000 1.426 221 M HN -0.059 nan 8.290 nan 0.000 0.488 222 K N 1.328 121.779 120.400 0.086 0.000 3.253 222 K HA 0.177 4.498 4.320 0.002 0.000 0.174 222 K C 0.043 176.830 176.600 0.311 0.000 1.071 222 K CA 0.000 56.398 56.287 0.185 0.000 0.836 222 K CB 0.200 32.792 32.500 0.154 0.000 0.922 222 K HN 0.142 nan 8.250 nan 0.000 0.565 223 N N -0.689 118.119 118.700 0.181 0.000 2.170 223 N HA 0.018 4.759 4.740 0.002 0.000 0.222 223 N C -0.541 175.061 175.510 0.153 0.000 1.218 223 N CA -0.195 52.908 53.050 0.089 0.000 0.889 223 N CB 0.835 39.016 38.487 -0.511 0.000 1.083 223 N HN -0.164 nan 8.380 nan 0.000 0.520 224 T N 0.550 115.134 114.554 0.050 0.000 2.848 224 T HA 0.291 4.642 4.350 0.002 0.000 0.285 224 T C -1.030 173.430 174.700 -0.400 0.000 0.995 224 T CA -0.602 61.409 62.100 -0.148 0.000 0.970 224 T CB 1.686 70.513 68.868 -0.069 0.000 0.976 224 T HN 0.250 nan 8.240 nan 0.000 0.441 225 c N 5.843 124.092 118.600 -0.585 0.000 2.256 225 c HA 0.420 4.991 4.570 0.002 0.000 0.333 225 c C 0.224 174.187 174.090 -0.212 0.000 1.183 225 c CA -0.954 55.032 56.329 -0.572 0.000 1.692 225 c CB -1.323 40.818 42.510 -0.615 0.000 2.274 225 c HN 0.628 nan 8.230 nan 0.000 0.509 226 K N 6.106 126.431 120.400 -0.125 0.000 2.322 226 K HA 0.423 4.744 4.320 0.002 0.000 0.283 226 K C -0.371 176.215 176.600 -0.024 0.000 1.042 226 K CA 0.142 56.397 56.287 -0.054 0.000 0.958 226 K CB 0.890 33.373 32.500 -0.028 0.000 0.984 226 K HN 0.721 nan 8.250 nan 0.000 0.473 227 L N 3.171 124.396 121.223 0.004 0.000 2.325 227 L HA 0.408 4.749 4.340 0.002 0.000 0.278 227 L C -0.187 176.723 176.870 0.067 0.000 1.023 227 L CA -1.376 53.492 54.840 0.047 0.000 0.811 227 L CB 1.152 43.254 42.059 0.071 0.000 1.249 227 L HN 0.295 nan 8.230 nan 0.000 0.431 228 L N 3.814 125.092 121.223 0.092 0.000 2.257 228 L HA 0.474 4.815 4.340 0.002 0.000 0.290 228 L C -0.599 176.380 176.870 0.182 0.000 1.044 228 L CA -0.036 54.870 54.840 0.110 0.000 0.810 228 L CB 1.374 43.488 42.059 0.092 0.000 1.193 228 L HN 0.277 nan 8.230 nan 0.000 0.425 229 V N 6.188 126.212 119.914 0.183 0.000 2.394 229 V HA 0.507 4.628 4.120 0.002 0.000 0.282 229 V C -0.296 175.929 176.094 0.219 0.000 1.031 229 V CA -0.569 61.882 62.300 0.252 0.000 0.881 229 V CB 1.778 33.723 31.823 0.203 0.000 0.982 229 V HN 0.549 nan 8.190 nan 0.000 0.451 230 V N 4.199 124.263 119.914 0.250 0.000 2.448 230 V HA 0.732 4.853 4.120 0.002 0.000 0.295 230 V C 0.287 176.475 176.094 0.158 0.000 1.025 230 V CA -0.646 61.786 62.300 0.220 0.000 0.859 230 V CB 1.701 33.715 31.823 0.319 0.000 0.988 230 V HN 0.939 nan 8.190 nan 0.000 0.431 231 A N 3.815 126.712 122.820 0.129 0.000 2.253 231 A HA 0.681 5.002 4.320 0.002 0.000 0.316 231 A C -0.029 177.690 177.584 0.225 0.000 1.327 231 A CA -0.640 51.450 52.037 0.088 0.000 0.917 231 A CB 0.275 19.344 19.000 0.115 0.000 1.162 231 A HN 0.924 nan 8.150 nan 0.000 0.535 232 D N 1.612 122.165 120.400 0.255 0.000 2.414 232 D HA -0.039 4.602 4.640 0.002 0.000 0.251 232 D C 1.381 177.835 176.300 0.257 0.000 1.252 232 D CA 0.154 54.311 54.000 0.263 0.000 0.999 232 D CB 0.080 41.027 40.800 0.245 0.000 1.093 232 D HN 0.687 nan 8.370 nan 0.000 0.515 233 H N 0.069 119.258 119.070 0.198 0.000 2.422 233 H HA -0.082 4.475 4.556 0.001 0.000 0.298 233 H C 1.468 176.945 175.328 0.249 0.000 1.098 233 H CA 1.221 57.387 56.048 0.196 0.000 1.315 233 H CB -0.110 29.724 29.762 0.120 0.000 1.382 233 H HN 0.373 nan 8.280 nan 0.000 0.523 234 R N -0.332 119.973 120.500 -0.326 0.000 2.066 234 R HA -0.076 4.265 4.340 0.002 0.000 0.232 234 R C 2.407 178.828 176.300 0.202 0.000 1.131 234 R CA 1.500 57.603 56.100 0.006 0.000 0.955 234 R CB -0.483 29.840 30.300 0.038 0.000 0.851 234 R HN 0.257 nan 8.270 nan 0.000 0.432 235 F N 0.402 120.417 119.950 0.107 0.000 2.102 235 F HA -0.269 4.259 4.527 0.001 0.000 0.298 235 F C 2.272 178.092 175.800 0.034 0.000 1.105 235 F CA 1.414 59.470 58.000 0.094 0.000 1.239 235 F CB -0.353 38.733 39.000 0.142 0.000 0.991 235 F HN -0.028 nan 8.300 nan 0.000 0.474 236 Y N 1.120 121.511 120.300 0.151 0.000 2.114 236 Y HA -0.292 4.258 4.550 0.001 0.000 0.282 236 Y C 2.784 178.595 175.900 -0.148 0.000 1.165 236 Y CA 2.421 60.546 58.100 0.042 0.000 1.148 236 Y CB -0.669 37.846 38.460 0.092 0.000 0.972 236 Y HN 0.058 nan 8.280 nan 0.000 0.504 237 R N -1.446 118.940 120.500 -0.191 0.000 2.057 237 R HA -0.177 4.164 4.340 0.002 0.000 0.229 237 R C 1.982 177.849 176.300 -0.722 0.000 1.136 237 R CA 2.040 57.833 56.100 -0.513 0.000 0.952 237 R CB -0.648 29.308 30.300 -0.572 0.000 0.848 237 R HN 0.406 nan 8.270 nan 0.000 0.430 238 Y N -0.722 119.308 120.300 -0.450 0.000 2.365 238 Y HA 0.033 4.585 4.550 0.003 0.000 0.293 238 Y C 2.208 177.599 175.900 -0.848 0.000 1.119 238 Y CA 0.667 58.323 58.100 -0.740 0.000 1.203 238 Y CB 0.161 37.894 38.460 -1.211 0.000 1.026 238 Y HN 0.051 nan 8.280 nan 0.000 0.549 239 M N -1.595 117.517 119.600 -0.813 0.000 2.556 239 M HA 0.243 4.724 4.480 0.002 0.000 0.264 239 M C 2.149 178.063 176.300 -0.643 0.000 1.163 239 M CA 1.051 55.800 55.300 -0.919 0.000 1.186 239 M CB -1.227 30.303 32.600 -1.784 0.000 1.321 239 M HN 0.248 nan 8.290 nan 0.000 0.485 240 G N 0.080 108.545 108.800 -0.558 0.000 2.920 240 G HA2 0.105 4.066 3.960 0.002 0.000 0.208 240 G HA3 0.105 4.066 3.960 0.002 0.000 0.208 240 G C 1.018 175.686 174.900 -0.386 0.000 1.159 240 G CA 0.772 45.662 45.100 -0.350 0.000 0.784 240 G HN 0.631 nan 8.290 nan 0.000 0.535 241 R N -0.438 119.813 120.500 -0.415 0.000 3.516 241 R HA -0.040 4.301 4.340 0.002 0.000 0.271 241 R C 1.893 177.946 176.300 -0.411 0.000 1.098 241 R CA 1.741 57.629 56.100 -0.353 0.000 0.732 241 R CB -2.678 27.484 30.300 -0.230 0.000 1.152 241 R HN 2.228 nan 8.270 nan 0.000 0.455 242 G N -1.960 106.434 108.800 -0.677 0.000 2.179 242 G HA2 -0.248 3.713 3.960 0.002 0.000 0.257 242 G HA3 -0.248 3.713 3.960 0.002 0.000 0.257 242 G C -0.063 174.401 174.900 -0.727 0.000 1.010 242 G CA 0.744 45.315 45.100 -0.881 0.000 0.736 242 G HN 1.192 nan 8.290 nan 0.000 0.513 243 E N -1.091 118.760 120.200 -0.582 0.000 2.238 243 E HA 0.441 4.792 4.350 0.002 0.000 0.267 243 E C 0.847 177.478 176.600 0.052 0.000 0.887 243 E CA -0.593 55.715 56.400 -0.152 0.000 0.769 243 E CB 1.673 31.317 29.700 -0.092 0.000 1.187 243 E HN 0.220 nan 8.360 nan 0.000 0.416 244 E N 1.492 121.829 120.200 0.228 0.000 2.072 244 E HA -0.182 4.169 4.350 0.002 0.000 0.191 244 E C 1.647 178.332 176.600 0.141 0.000 0.985 244 E CA 1.652 58.200 56.400 0.247 0.000 0.801 244 E CB 0.198 30.007 29.700 0.181 0.000 0.750 244 E HN 0.546 nan 8.360 nan 0.000 0.452 245 S N -0.174 115.578 115.700 0.086 0.000 2.348 245 S HA -0.172 4.299 4.470 0.002 0.000 0.221 245 S C 2.144 176.781 174.600 0.062 0.000 1.033 245 S CA 1.764 60.001 58.200 0.061 0.000 1.010 245 S CB -0.930 62.293 63.200 0.038 0.000 0.891 245 S HN 0.202 nan 8.310 nan 0.000 0.442 246 T N 2.167 116.743 114.554 0.037 0.000 2.708 246 T HA -0.084 4.267 4.350 0.002 0.000 0.266 246 T C 2.053 176.806 174.700 0.088 0.000 1.037 246 T CA 1.949 64.067 62.100 0.030 0.000 1.146 246 T CB -1.132 67.712 68.868 -0.040 0.000 0.865 246 T HN 0.593 nan 8.240 nan 0.000 0.435 247 T N 2.271 116.888 114.554 0.105 0.000 2.622 247 T HA -0.171 4.180 4.350 0.002 0.000 0.266 247 T C 2.527 177.380 174.700 0.254 0.000 1.047 247 T CA 2.122 64.365 62.100 0.238 0.000 1.159 247 T CB -0.918 68.147 68.868 0.327 0.000 0.863 247 T HN 0.716 nan 8.240 nan 0.000 0.422 248 T N 1.277 115.933 114.554 0.170 0.000 2.746 248 T HA -0.146 4.205 4.350 0.002 0.000 0.267 248 T C 1.897 176.655 174.700 0.097 0.000 1.039 248 T CA 1.471 63.639 62.100 0.114 0.000 1.142 248 T CB -0.670 68.250 68.868 0.086 0.000 0.866 248 T HN 0.402 nan 8.240 nan 0.000 0.444 249 N N 0.114 118.873 118.700 0.099 0.000 2.104 249 N HA -0.207 4.534 4.740 0.002 0.000 0.190 249 N C 1.872 177.433 175.510 0.085 0.000 1.024 249 N CA 1.521 54.613 53.050 0.071 0.000 0.853 249 N CB -0.402 38.121 38.487 0.059 0.000 1.008 249 N HN 0.566 nan 8.380 nan 0.000 0.424 250 Y N 1.626 121.948 120.300 0.036 0.000 2.097 250 Y HA -0.154 4.397 4.550 0.002 0.000 0.282 250 Y C 2.367 178.260 175.900 -0.010 0.000 1.152 250 Y CA 1.650 59.780 58.100 0.049 0.000 1.136 250 Y CB -0.419 38.120 38.460 0.132 0.000 0.975 250 Y HN 0.043 nan 8.280 nan 0.000 0.498 251 L N -0.718 120.597 121.223 0.152 0.000 2.056 251 L HA -0.195 4.146 4.340 0.002 0.000 0.207 251 L C 2.411 179.211 176.870 -0.118 0.000 1.078 251 L CA 1.235 56.002 54.840 -0.122 0.000 0.749 251 L CB -0.573 41.324 42.059 -0.271 0.000 0.901 251 L HN 0.243 nan 8.230 nan 0.000 0.433 252 I N -0.164 120.376 120.570 -0.050 0.000 2.163 252 I HA -0.302 3.869 4.170 0.002 0.000 0.243 252 I C 2.585 178.669 176.117 -0.057 0.000 1.085 252 I CA 1.501 62.778 61.300 -0.038 0.000 1.347 252 I CB -0.296 37.698 38.000 -0.011 0.000 1.044 252 I HN 0.295 nan 8.210 nan 0.000 0.408 253 E N 0.537 120.688 120.200 -0.082 0.000 2.072 253 E HA -0.234 4.117 4.350 0.002 0.000 0.191 253 E C 2.268 178.794 176.600 -0.122 0.000 0.985 253 E CA 1.142 57.483 56.400 -0.100 0.000 0.801 253 E CB -0.214 29.414 29.700 -0.120 0.000 0.750 253 E HN 0.475 nan 8.360 nan 0.000 0.452 254 L N 1.211 122.319 121.223 -0.192 0.000 1.989 254 L HA -0.206 4.135 4.340 0.002 0.000 0.211 254 L C 2.302 179.147 176.870 -0.041 0.000 1.071 254 L CA 1.152 55.904 54.840 -0.146 0.000 0.749 254 L CB -0.149 41.800 42.059 -0.183 0.000 0.890 254 L HN 0.095 nan 8.230 nan 0.000 0.431 255 I N 0.330 120.876 120.570 -0.040 0.000 2.208 255 I HA -0.313 3.859 4.170 0.002 0.000 0.245 255 I C 2.243 178.363 176.117 0.005 0.000 1.097 255 I CA 1.893 63.193 61.300 0.001 0.000 1.363 255 I CB -1.444 36.554 38.000 -0.002 0.000 1.051 255 I HN 0.476 nan 8.210 nan 0.000 0.413 256 D N 0.767 121.161 120.400 -0.010 0.000 2.117 256 D HA -0.185 4.456 4.640 0.002 0.000 0.197 256 D C 2.359 178.668 176.300 0.015 0.000 0.987 256 D CA 1.307 55.307 54.000 -0.000 0.000 0.829 256 D CB 0.089 40.882 40.800 -0.012 0.000 0.961 256 D HN 0.184 nan 8.370 nan 0.000 0.460 257 R N -0.310 120.194 120.500 0.006 0.000 2.092 257 R HA -0.047 4.294 4.340 0.002 0.000 0.231 257 R C 2.403 178.740 176.300 0.061 0.000 1.119 257 R CA 0.984 57.096 56.100 0.019 0.000 0.970 257 R CB -0.264 30.034 30.300 -0.004 0.000 0.864 257 R HN 0.171 nan 8.270 nan 0.000 0.440 258 V N 1.366 121.330 119.914 0.084 0.000 2.358 258 V HA -0.239 3.882 4.120 0.002 0.000 0.246 258 V C 1.885 178.123 176.094 0.240 0.000 1.047 258 V CA 2.108 64.510 62.300 0.169 0.000 1.035 258 V CB -0.503 31.414 31.823 0.157 0.000 0.658 258 V HN 0.299 nan 8.190 nan 0.000 0.452 259 D N 0.211 120.690 120.400 0.132 0.000 2.149 259 D HA -0.209 4.432 4.640 0.002 0.000 0.198 259 D C 1.757 178.149 176.300 0.153 0.000 0.990 259 D CA 1.393 55.467 54.000 0.123 0.000 0.839 259 D CB -0.154 40.674 40.800 0.048 0.000 0.948 259 D HN 0.401 nan 8.370 nan 0.000 0.460 260 D N -0.254 120.209 120.400 0.105 0.000 2.123 260 D HA -0.138 4.503 4.640 0.002 0.000 0.196 260 D C 2.247 178.602 176.300 0.091 0.000 0.992 260 D CA 0.666 54.712 54.000 0.077 0.000 0.833 260 D CB -0.223 40.602 40.800 0.042 0.000 0.954 260 D HN 0.397 nan 8.370 nan 0.000 0.455 261 I N -0.155 120.489 120.570 0.122 0.000 2.142 261 I HA -0.299 3.872 4.170 0.002 0.000 0.240 261 I C 2.203 178.386 176.117 0.112 0.000 1.078 261 I CA 1.036 62.382 61.300 0.077 0.000 1.343 261 I CB -0.307 37.717 38.000 0.040 0.000 1.046 261 I HN -0.019 nan 8.210 nan 0.000 0.405 262 Y N 0.492 120.895 120.300 0.171 0.000 2.089 262 Y HA -0.230 4.320 4.550 0.001 0.000 0.282 262 Y C 2.827 178.834 175.900 0.180 0.000 1.139 262 Y CA 1.586 59.836 58.100 0.251 0.000 1.123 262 Y CB -0.516 38.045 38.460 0.168 0.000 0.980 262 Y HN -0.012 nan 8.280 nan 0.000 0.493 263 R N 0.411 121.082 120.500 0.285 0.000 2.105 263 R HA -0.177 4.164 4.340 0.002 0.000 0.239 263 R C 1.323 177.667 176.300 0.073 0.000 1.135 263 R CA 1.655 57.859 56.100 0.173 0.000 0.967 263 R CB -0.191 30.174 30.300 0.108 0.000 0.861 263 R HN 0.358 nan 8.270 nan 0.000 0.442 264 N N -0.081 118.633 118.700 0.022 0.000 2.467 264 N HA -0.030 4.711 4.740 0.002 0.000 0.184 264 N C -0.312 175.114 175.510 -0.141 0.000 1.106 264 N CA 0.512 53.536 53.050 -0.043 0.000 0.892 264 N CB 0.419 38.888 38.487 -0.029 0.000 0.969 264 N HN 0.084 nan 8.380 nan 0.000 0.454 265 T N 1.108 115.500 114.554 -0.269 0.000 2.814 265 T HA 0.356 4.707 4.350 0.002 0.000 0.297 265 T C 0.265 174.547 174.700 -0.697 0.000 0.956 265 T CA -0.443 61.289 62.100 -0.613 0.000 1.123 265 T CB 1.354 69.522 68.868 -1.167 0.000 0.902 265 T HN 0.075 nan 8.240 nan 0.000 0.528 266 A N 3.397 125.935 122.820 -0.470 0.000 2.391 266 A HA 0.356 4.677 4.320 0.002 0.000 0.316 266 A C 0.690 178.096 177.584 -0.297 0.000 1.381 266 A CA -0.830 51.045 52.037 -0.269 0.000 0.998 266 A CB -0.241 18.686 19.000 -0.122 0.000 1.147 266 A HN 1.107 nan 8.150 nan 0.000 0.545 267 W N 1.175 122.543 121.300 0.113 0.000 2.350 267 W HA -0.145 4.516 4.660 0.001 0.000 0.289 267 W C 1.313 177.685 176.519 -0.246 0.000 1.215 267 W CA 1.295 58.666 57.345 0.043 0.000 1.236 267 W CB 0.130 29.759 29.460 0.283 0.000 1.130 267 W HN 0.819 nan 8.180 nan 0.000 0.541 268 D N -1.371 118.900 120.400 -0.214 0.000 2.363 268 D HA -0.041 4.600 4.640 0.002 0.000 0.214 268 D C 0.302 176.477 176.300 -0.207 0.000 1.093 268 D CA 0.177 53.881 54.000 -0.493 0.000 0.837 268 D CB -1.004 39.376 40.800 -0.701 0.000 0.948 268 D HN 0.063 nan 8.370 nan 0.000 0.507 269 N N -0.423 118.201 118.700 -0.126 0.000 2.741 269 N HA -0.191 4.550 4.740 0.002 0.000 0.251 269 N C 0.228 175.704 175.510 -0.055 0.000 1.112 269 N CA 1.037 54.033 53.050 -0.088 0.000 0.750 269 N CB -1.185 37.255 38.487 -0.078 0.000 1.119 269 N HN 0.580 nan 8.380 nan 0.000 0.561 270 A N -0.361 122.440 122.820 -0.032 0.000 2.597 270 A HA 0.751 5.072 4.320 0.002 0.000 0.191 270 A C 1.356 178.966 177.584 0.043 0.000 1.336 270 A CA 0.570 52.609 52.037 0.004 0.000 1.516 270 A CB -0.453 18.552 19.000 0.009 0.000 1.849 270 A HN 0.186 nan 8.150 nan 0.000 0.640 271 G N -1.057 107.800 108.800 0.095 0.000 3.126 271 G HA2 0.341 4.302 3.960 0.002 0.000 0.224 271 G HA3 0.341 4.302 3.960 0.002 0.000 0.224 271 G C -0.163 174.866 174.900 0.216 0.000 1.142 271 G CA 0.036 45.209 45.100 0.122 0.000 0.759 271 G HN 0.276 nan 8.290 nan 0.000 0.550 272 F N 3.173 123.197 119.950 0.124 0.000 2.652 272 F HA 0.401 4.929 4.527 0.002 0.000 0.352 272 F C 0.876 176.896 175.800 0.367 0.000 1.259 272 F CA -0.746 57.427 58.000 0.288 0.000 1.249 272 F CB -0.214 38.963 39.000 0.295 0.000 1.628 272 F HN 0.101 nan 8.300 nan 0.000 0.654 273 K N 0.765 121.280 120.400 0.192 0.000 2.430 273 K HA 0.816 5.137 4.320 0.002 0.000 0.268 273 K C 0.410 177.051 176.600 0.068 0.000 1.043 273 K CA -0.703 55.678 56.287 0.157 0.000 0.899 273 K CB 1.381 33.894 32.500 0.020 0.000 1.472 273 K HN 0.239 nan 8.250 nan 0.000 0.451 274 G N -0.629 108.207 108.800 0.061 0.000 2.157 274 G HA2 -0.238 3.723 3.960 0.002 0.000 0.239 274 G HA3 -0.238 3.723 3.960 0.002 0.000 0.239 274 G C -0.910 173.938 174.900 -0.086 0.000 0.982 274 G CA 0.149 45.219 45.100 -0.050 0.000 0.650 274 G HN 0.445 nan 8.290 nan 0.000 0.527 275 Y N 0.811 121.239 120.300 0.212 0.000 2.327 275 Y HA 0.539 5.090 4.550 0.002 0.000 0.336 275 Y C 1.144 177.218 175.900 0.290 0.000 1.035 275 Y CA 0.840 59.116 58.100 0.292 0.000 1.165 275 Y CB 1.703 40.432 38.460 0.448 0.000 1.181 275 Y HN 0.405 nan 8.280 nan 0.000 0.494 276 G N 2.460 111.414 108.800 0.256 0.000 2.772 276 G HA2 0.641 4.602 3.960 0.002 0.000 0.284 276 G HA3 0.641 4.602 3.960 0.002 0.000 0.284 276 G C -1.556 173.318 174.900 -0.044 0.000 1.217 276 G CA -0.875 44.296 45.100 0.117 0.000 0.831 276 G HN 0.652 nan 8.290 nan 0.000 0.523 277 I N -2.751 117.768 120.570 -0.085 0.000 2.769 277 I HA 0.820 4.991 4.170 0.002 0.000 0.298 277 I C -1.211 174.870 176.117 -0.060 0.000 1.128 277 I CA -0.942 60.292 61.300 -0.109 0.000 1.031 277 I CB 2.449 40.346 38.000 -0.171 0.000 1.235 277 I HN 0.464 nan 8.210 nan 0.000 0.423 278 Q N 4.209 123.979 119.800 -0.051 0.000 2.379 278 Q HA 0.583 4.924 4.340 0.002 0.000 0.278 278 Q C -1.362 174.630 176.000 -0.012 0.000 1.068 278 Q CA -0.892 54.895 55.803 -0.026 0.000 0.816 278 Q CB 3.529 32.253 28.738 -0.023 0.000 1.387 278 Q HN 0.644 nan 8.270 nan 0.000 0.413 279 I N 1.686 122.257 120.570 0.001 0.000 2.416 279 I HA 0.002 4.173 4.170 0.002 0.000 0.288 279 I C 1.316 177.442 176.117 0.015 0.000 1.051 279 I CA 0.422 61.732 61.300 0.017 0.000 1.375 279 I CB 0.791 38.803 38.000 0.020 0.000 1.407 279 I HN 0.820 nan 8.210 nan 0.000 0.516 280 E N 5.192 125.404 120.200 0.020 0.000 2.127 280 E HA 0.010 4.361 4.350 0.002 0.000 0.191 280 E C 0.433 177.048 176.600 0.025 0.000 0.964 280 E CA 0.433 56.843 56.400 0.017 0.000 0.832 280 E CB 0.615 30.323 29.700 0.013 0.000 0.790 280 E HN 0.694 nan 8.360 nan 0.000 0.465 281 Q N 0.294 120.117 119.800 0.038 0.000 2.353 281 Q HA 0.354 4.695 4.340 0.002 0.000 0.275 281 Q C -1.796 174.242 176.000 0.063 0.000 1.029 281 Q CA -0.538 55.292 55.803 0.046 0.000 0.848 281 Q CB 1.671 30.436 28.738 0.045 0.000 1.390 281 Q HN 0.135 nan 8.270 nan 0.000 0.401 282 I N 3.411 124.018 120.570 0.060 0.000 2.354 282 I HA 0.437 4.608 4.170 0.002 0.000 0.286 282 I C -0.213 175.952 176.117 0.080 0.000 1.007 282 I CA -0.627 60.716 61.300 0.072 0.000 1.167 282 I CB 1.482 39.515 38.000 0.054 0.000 1.320 282 I HN 0.468 nan 8.210 nan 0.000 0.458 283 R N 6.903 127.467 120.500 0.106 0.000 2.308 283 R HA 0.610 4.951 4.340 0.002 0.000 0.305 283 R C -1.238 175.128 176.300 0.110 0.000 1.053 283 R CA -0.329 55.837 56.100 0.111 0.000 0.957 283 R CB 0.765 31.156 30.300 0.152 0.000 1.022 283 R HN 0.568 nan 8.270 nan 0.000 0.461 284 I N 6.205 126.817 120.570 0.070 0.000 2.382 284 I HA 0.216 4.387 4.170 0.002 0.000 0.285 284 I C -0.606 175.484 176.117 -0.044 0.000 1.007 284 I CA -0.386 60.937 61.300 0.038 0.000 1.142 284 I CB 1.749 39.765 38.000 0.027 0.000 1.289 284 I HN 0.448 nan 8.210 nan 0.000 0.453 285 L N 7.352 128.571 121.223 -0.006 0.000 2.288 285 L HA 0.396 4.737 4.340 0.002 0.000 0.283 285 L C 1.241 178.018 176.870 -0.155 0.000 1.072 285 L CA -0.458 54.364 54.840 -0.030 0.000 0.862 285 L CB 0.442 42.553 42.059 0.086 0.000 1.245 285 L HN 0.625 nan 8.230 nan 0.000 0.432 286 K N 0.960 121.142 120.400 -0.364 0.000 2.211 286 K HA -0.037 4.284 4.320 0.002 0.000 0.203 286 K C 0.801 177.328 176.600 -0.122 0.000 1.050 286 K CA 0.783 56.703 56.287 -0.611 0.000 0.945 286 K CB 0.128 32.293 32.500 -0.558 0.000 0.732 286 K HN 0.691 nan 8.250 nan 0.000 0.451 287 S N 0.042 115.707 115.700 -0.060 0.000 2.627 287 S HA 0.475 4.947 4.470 0.002 0.000 0.283 287 S C -3.036 171.476 174.600 -0.147 0.000 1.127 287 S CA -1.935 56.237 58.200 -0.047 0.000 0.863 287 S CB 2.168 65.330 63.200 -0.065 0.000 1.121 287 S HN -0.252 nan 8.310 nan 0.000 0.479 288 P HA 0.247 nan 4.420 nan 0.000 0.269 288 P C -0.936 176.213 177.300 -0.252 0.000 1.215 288 P CA -0.135 62.632 63.100 -0.555 0.000 0.780 288 P CB 0.215 31.550 31.700 -0.607 0.000 0.898 289 Q N 2.032 121.704 119.800 -0.214 0.000 2.293 289 Q HA 0.051 4.392 4.340 0.002 0.000 0.263 289 Q C -0.217 175.681 176.000 -0.169 0.000 1.002 289 Q CA 0.396 56.042 55.803 -0.262 0.000 0.910 289 Q CB -0.061 28.341 28.738 -0.560 0.000 1.185 289 Q HN 0.285 nan 8.270 nan 0.000 0.401 290 E N 2.923 123.040 120.200 -0.138 0.000 2.366 290 E HA 0.157 4.508 4.350 0.002 0.000 0.266 290 E C -0.504 176.059 176.600 -0.062 0.000 1.015 290 E CA -0.041 56.311 56.400 -0.080 0.000 0.906 290 E CB 0.581 30.243 29.700 -0.064 0.000 0.979 290 E HN 0.522 nan 8.360 nan 0.000 0.443 291 V N 0.438 120.338 119.914 -0.022 0.000 2.769 291 V HA 0.493 4.614 4.120 0.002 0.000 0.312 291 V C -0.096 176.005 176.094 0.012 0.000 1.061 291 V CA -1.212 61.093 62.300 0.009 0.000 0.931 291 V CB 1.802 33.652 31.823 0.045 0.000 1.010 291 V HN 0.429 nan 8.190 nan 0.000 0.433 292 K N 2.499 122.910 120.400 0.019 0.000 2.107 292 K HA 0.492 4.813 4.320 0.002 0.000 0.251 292 K C -2.560 174.050 176.600 0.017 0.000 1.012 292 K CA -1.556 54.741 56.287 0.016 0.000 0.920 292 K CB 0.411 32.922 32.500 0.019 0.000 1.033 292 K HN 0.557 nan 8.250 nan 0.000 0.478 293 P HA -0.017 nan 4.420 nan 0.000 0.265 293 P C 0.399 177.709 177.300 0.016 0.000 1.193 293 P CA 0.715 63.824 63.100 0.016 0.000 0.765 293 P CB 0.551 32.259 31.700 0.013 0.000 0.823 294 G N 1.454 110.265 108.800 0.018 0.000 2.205 294 G HA2 -0.283 3.678 3.960 0.002 0.000 0.261 294 G HA3 -0.283 3.678 3.960 0.002 0.000 0.261 294 G C 0.200 175.098 174.900 -0.004 0.000 0.980 294 G CA 0.089 45.198 45.100 0.014 0.000 0.632 294 G HN 0.645 nan 8.290 nan 0.000 0.533 295 E N 1.018 121.220 120.200 0.003 0.000 2.266 295 E HA 0.562 4.913 4.350 0.002 0.000 0.277 295 E C 0.413 177.015 176.600 0.003 0.000 1.018 295 E CA -0.609 55.792 56.400 0.003 0.000 0.840 295 E CB 0.431 30.151 29.700 0.033 0.000 1.082 295 E HN 0.540 nan 8.360 nan 0.000 0.395 296 K N 2.969 123.362 120.400 -0.012 0.000 2.395 296 K HA 0.478 4.799 4.320 0.002 0.000 0.247 296 K C -0.986 175.736 176.600 0.203 0.000 0.973 296 K CA -0.983 55.325 56.287 0.036 0.000 0.828 296 K CB 2.074 34.459 32.500 -0.192 0.000 1.272 296 K HN 0.463 nan 8.250 nan 0.000 0.439 297 H N 1.278 120.478 119.070 0.216 0.000 3.038 297 H HA 0.038 4.596 4.556 0.002 0.000 0.362 297 H C -0.280 175.231 175.328 0.306 0.000 1.167 297 H CA -0.713 55.467 56.048 0.219 0.000 1.197 297 H CB 1.265 31.084 29.762 0.095 0.000 1.840 297 H HN 0.832 nan 8.280 nan 0.000 0.540 298 Y N 3.149 123.431 120.300 -0.029 0.000 2.315 298 Y HA -0.125 4.426 4.550 0.001 0.000 0.288 298 Y C 1.179 177.236 175.900 0.262 0.000 1.154 298 Y CA 1.678 59.752 58.100 -0.043 0.000 1.229 298 Y CB -0.313 38.065 38.460 -0.136 0.000 0.980 298 Y HN 0.362 nan 8.280 nan 0.000 0.540 299 N N 1.001 119.700 118.700 -0.001 0.000 2.268 299 N HA 0.076 4.817 4.740 0.002 0.000 0.204 299 N C 0.233 175.903 175.510 0.267 0.000 1.124 299 N CA -0.073 53.051 53.050 0.123 0.000 0.838 299 N CB -0.246 38.159 38.487 -0.137 0.000 0.994 299 N HN 0.575 nan 8.380 nan 0.000 0.489 300 M N -1.617 118.184 119.600 0.335 0.000 2.207 300 M HA 0.315 4.796 4.480 0.002 0.000 0.311 300 M C 1.201 177.666 176.300 0.276 0.000 1.127 300 M CA 0.086 55.518 55.300 0.219 0.000 1.181 300 M CB 0.817 33.563 32.600 0.244 0.000 1.409 300 M HN -0.073 nan 8.290 nan 0.000 0.461 301 A N 1.736 124.618 122.820 0.104 0.000 1.902 301 A HA 0.077 4.398 4.320 0.002 0.000 0.217 301 A C 1.448 179.173 177.584 0.235 0.000 1.181 301 A CA 2.147 54.265 52.037 0.135 0.000 0.623 301 A CB -1.090 17.927 19.000 0.029 0.000 0.818 301 A HN 0.922 nan 8.150 nan 0.000 0.443 302 K N 0.321 120.821 120.400 0.167 0.000 2.154 302 K HA 0.572 4.893 4.320 0.002 0.000 0.264 302 K C 0.122 176.773 176.600 0.084 0.000 1.008 302 K CA 0.061 56.414 56.287 0.110 0.000 0.937 302 K CB 0.212 32.739 32.500 0.046 0.000 1.002 302 K HN 0.339 nan 8.250 nan 0.000 0.469 303 S N -0.137 115.554 115.700 -0.015 0.000 2.601 303 S HA 0.536 5.007 4.470 0.002 0.000 0.271 303 S C -0.903 173.413 174.600 -0.474 0.000 1.305 303 S CA -0.248 57.821 58.200 -0.220 0.000 1.022 303 S CB 0.155 63.321 63.200 -0.057 0.000 0.940 303 S HN 0.590 nan 8.310 nan 0.000 0.525 304 Y N 3.079 122.683 120.300 -1.161 0.000 2.457 304 Y HA 0.409 4.961 4.550 0.005 0.000 0.343 304 Y C -2.195 173.381 175.900 -0.539 0.000 0.994 304 Y CA -2.032 55.488 58.100 -0.966 0.000 1.031 304 Y CB 2.089 39.641 38.460 -1.512 0.000 1.246 304 Y HN 0.410 nan 8.280 nan 0.000 0.449 305 P HA -0.036 nan 4.420 nan 0.000 0.231 305 P C -0.380 176.560 177.300 -0.600 0.000 1.168 305 P CA 0.836 63.226 63.100 -1.183 0.000 0.779 305 P CB 0.468 31.681 31.700 -0.811 0.000 0.844 306 N N 0.420 118.910 118.700 -0.350 0.000 2.501 306 N HA 0.211 4.952 4.740 0.002 0.000 0.245 306 N C 1.086 176.502 175.510 -0.157 0.000 0.974 306 N CA 0.124 53.049 53.050 -0.208 0.000 0.941 306 N CB 0.815 39.222 38.487 -0.134 0.000 1.122 306 N HN -0.051 nan 8.380 nan 0.000 0.507 307 E N 2.337 122.460 120.200 -0.129 0.000 2.268 307 E HA -0.130 4.221 4.350 0.002 0.000 0.195 307 E C 1.439 178.014 176.600 -0.043 0.000 0.995 307 E CA 1.662 58.017 56.400 -0.075 0.000 0.836 307 E CB -0.984 28.686 29.700 -0.051 0.000 0.763 307 E HN 0.808 nan 8.360 nan 0.000 0.491 308 E N 0.824 120.996 120.200 -0.047 0.000 2.427 308 E HA 0.043 4.394 4.350 0.002 0.000 0.196 308 E C 1.203 177.788 176.600 -0.025 0.000 1.028 308 E CA 0.707 57.090 56.400 -0.029 0.000 0.864 308 E CB -0.393 29.290 29.700 -0.030 0.000 0.813 308 E HN 0.608 nan 8.360 nan 0.000 0.514 309 K N 0.023 120.404 120.400 -0.032 0.000 2.118 309 K HA 0.292 4.613 4.320 0.002 0.000 0.267 309 K C 0.261 176.853 176.600 -0.013 0.000 0.991 309 K CA 0.078 56.350 56.287 -0.024 0.000 0.916 309 K CB 1.434 33.922 32.500 -0.021 0.000 1.041 309 K HN 0.136 nan 8.250 nan 0.000 0.455 310 D N 0.999 121.384 120.400 -0.025 0.000 2.178 310 D HA -0.093 4.548 4.640 0.002 0.000 0.201 310 D C -0.192 176.100 176.300 -0.013 0.000 0.980 310 D CA 1.014 54.992 54.000 -0.036 0.000 0.842 310 D CB 0.360 41.105 40.800 -0.093 0.000 0.948 310 D HN 0.549 nan 8.370 nan 0.000 0.472 311 A N -1.262 121.564 122.820 0.011 0.000 2.423 311 A HA 0.532 4.853 4.320 0.002 0.000 0.304 311 A C -1.174 176.566 177.584 0.260 0.000 1.104 311 A CA -0.792 51.308 52.037 0.106 0.000 0.757 311 A CB 0.457 19.443 19.000 -0.023 0.000 1.313 311 A HN 0.204 nan 8.150 nan 0.000 0.423 312 W N 0.276 121.702 121.300 0.211 0.000 2.079 312 W HA 0.349 5.010 4.660 0.001 0.000 0.354 312 W C 0.507 177.168 176.519 0.237 0.000 1.302 312 W CA 1.033 58.522 57.345 0.241 0.000 1.281 312 W CB 0.403 30.041 29.460 0.297 0.000 1.165 312 W HN 0.777 nan 8.180 nan 0.000 0.603 313 D N 0.753 121.393 120.400 0.399 0.000 2.371 313 D HA -0.007 4.634 4.640 0.002 0.000 0.256 313 D C 0.912 177.329 176.300 0.195 0.000 1.193 313 D CA 0.043 54.179 54.000 0.228 0.000 0.881 313 D CB 1.333 42.226 40.800 0.155 0.000 1.143 313 D HN 0.199 nan 8.370 nan 0.000 0.473 314 V N 4.789 124.651 119.914 -0.087 0.000 2.324 314 V HA -0.251 3.870 4.120 0.002 0.000 0.250 314 V C 2.207 178.153 176.094 -0.248 0.000 1.060 314 V CA 2.259 64.280 62.300 -0.465 0.000 1.042 314 V CB -0.464 30.760 31.823 -0.998 0.000 0.650 314 V HN 0.752 nan 8.190 nan 0.000 0.450 315 K N -1.005 119.321 120.400 -0.124 0.000 2.057 315 K HA -0.173 4.148 4.320 0.002 0.000 0.207 315 K C 2.175 178.785 176.600 0.016 0.000 1.049 315 K CA 2.106 58.348 56.287 -0.075 0.000 0.931 315 K CB -0.237 32.242 32.500 -0.035 0.000 0.714 315 K HN 0.484 nan 8.250 nan 0.000 0.440 316 M N 0.551 120.234 119.600 0.139 0.000 2.159 316 M HA -0.166 4.315 4.480 0.002 0.000 0.263 316 M C 2.171 178.607 176.300 0.225 0.000 1.063 316 M CA 0.959 56.427 55.300 0.281 0.000 1.110 316 M CB -0.244 32.650 32.600 0.490 0.000 1.374 316 M HN 0.193 nan 8.290 nan 0.000 0.411 317 L N 0.630 121.911 121.223 0.096 0.000 2.027 317 L HA -0.146 4.195 4.340 0.002 0.000 0.206 317 L C 2.170 178.880 176.870 -0.267 0.000 1.074 317 L CA 1.604 56.208 54.840 -0.394 0.000 0.745 317 L CB -0.795 41.028 42.059 -0.394 0.000 0.898 317 L HN 0.209 nan 8.230 nan 0.000 0.433 318 L N -0.274 120.837 121.223 -0.187 0.000 2.046 318 L HA -0.198 4.143 4.340 0.002 0.000 0.208 318 L C 2.352 179.226 176.870 0.007 0.000 1.077 318 L CA 1.796 56.542 54.840 -0.158 0.000 0.747 318 L CB -0.731 41.130 42.059 -0.330 0.000 0.896 318 L HN 0.411 nan 8.230 nan 0.000 0.432 319 E N -1.025 119.208 120.200 0.054 0.000 2.051 319 E HA -0.303 4.048 4.350 0.002 0.000 0.192 319 E C 2.154 178.812 176.600 0.096 0.000 0.991 319 E CA 1.379 57.856 56.400 0.128 0.000 0.799 319 E CB -0.159 29.609 29.700 0.113 0.000 0.748 319 E HN 0.494 nan 8.360 nan 0.000 0.449 320 Q N 0.302 120.126 119.800 0.040 0.000 2.050 320 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 320 Q C 1.823 177.860 176.000 0.060 0.000 0.980 320 Q CA 1.407 57.235 55.803 0.040 0.000 0.840 320 Q CB -0.397 28.311 28.738 -0.049 0.000 0.898 320 Q HN 0.295 nan 8.270 nan 0.000 0.424 321 F N 0.298 120.109 119.950 -0.232 0.000 2.069 321 F HA -0.203 4.324 4.527 0.001 0.000 0.298 321 F C 2.119 177.763 175.800 -0.258 0.000 1.113 321 F CA 1.991 59.701 58.000 -0.482 0.000 1.214 321 F CB -0.786 37.852 39.000 -0.603 0.000 0.978 321 F HN 0.040 nan 8.300 nan 0.000 0.474 322 S N 0.428 115.993 115.700 -0.225 0.000 2.370 322 S HA -0.241 4.230 4.470 0.002 0.000 0.226 322 S C 1.863 176.382 174.600 -0.134 0.000 1.033 322 S CA 1.534 59.614 58.200 -0.200 0.000 1.011 322 S CB -1.032 62.207 63.200 0.065 0.000 0.852 322 S HN 0.553 nan 8.310 nan 0.000 0.457 323 F N 2.763 122.625 119.950 -0.147 0.000 2.075 323 F HA -0.149 4.380 4.527 0.003 0.000 0.297 323 F C 1.943 177.677 175.800 -0.109 0.000 1.113 323 F CA 1.649 59.586 58.000 -0.105 0.000 1.218 323 F CB -0.332 38.632 39.000 -0.062 0.000 0.984 323 F HN 0.076 nan 8.300 nan 0.000 0.472 324 D N 0.322 120.762 120.400 0.067 0.000 2.178 324 D HA -0.149 4.492 4.640 0.002 0.000 0.201 324 D C 1.946 178.185 176.300 -0.102 0.000 0.980 324 D CA 1.269 55.276 54.000 0.012 0.000 0.842 324 D CB -0.235 40.613 40.800 0.079 0.000 0.948 324 D HN 0.344 nan 8.370 nan 0.000 0.472 325 I N 0.378 120.766 120.570 -0.303 0.000 3.883 325 I HA 0.110 4.281 4.170 0.002 0.000 0.326 325 I C 1.887 177.871 176.117 -0.221 0.000 1.283 325 I CA -0.106 60.995 61.300 -0.331 0.000 1.161 325 I CB -0.118 37.400 38.000 -0.805 0.000 1.012 325 I HN -0.175 nan 8.210 nan 0.000 0.421 326 A N 0.456 123.168 122.820 -0.179 0.000 1.896 326 A HA -0.328 3.993 4.320 0.002 0.000 0.220 326 A C 2.248 179.883 177.584 0.085 0.000 1.206 326 A CA 2.353 54.394 52.037 0.006 0.000 0.647 326 A CB -0.734 18.202 19.000 -0.106 0.000 0.828 326 A HN 0.488 nan 8.150 nan 0.000 0.455 327 E N -0.017 120.179 120.200 -0.007 0.000 2.058 327 E HA -0.211 4.140 4.350 0.002 0.000 0.194 327 E C 1.800 178.360 176.600 -0.067 0.000 0.997 327 E CA 2.087 58.476 56.400 -0.018 0.000 0.801 327 E CB -0.325 29.361 29.700 -0.023 0.000 0.746 327 E HN 0.690 nan 8.360 nan 0.000 0.450 328 E N 0.005 120.167 120.200 -0.063 0.000 2.072 328 E HA -0.030 4.321 4.350 0.002 0.000 0.191 328 E C 1.966 178.506 176.600 -0.100 0.000 0.985 328 E CA 1.227 57.590 56.400 -0.063 0.000 0.801 328 E CB -0.409 29.273 29.700 -0.030 0.000 0.750 328 E HN 0.387 nan 8.360 nan 0.000 0.452 329 A N 1.078 123.825 122.820 -0.123 0.000 1.972 329 A HA -0.202 4.119 4.320 0.002 0.000 0.219 329 A C 2.261 179.683 177.584 -0.270 0.000 1.169 329 A CA 1.768 53.724 52.037 -0.135 0.000 0.635 329 A CB -0.836 18.116 19.000 -0.081 0.000 0.810 329 A HN 0.329 nan 8.150 nan 0.000 0.446 330 S N -0.316 115.095 115.700 -0.482 0.000 2.469 330 S HA -0.102 4.369 4.470 0.002 0.000 0.238 330 S C 1.446 175.825 174.600 -0.368 0.000 0.998 330 S CA 1.426 59.163 58.200 -0.772 0.000 0.957 330 S CB -0.271 62.399 63.200 -0.883 0.000 0.764 330 S HN 0.630 nan 8.310 nan 0.000 0.514 331 K N 0.932 121.202 120.400 -0.218 0.000 2.358 331 K HA 0.275 4.596 4.320 0.002 0.000 0.197 331 K C 0.145 176.695 176.600 -0.084 0.000 1.025 331 K CA 0.169 56.380 56.287 -0.126 0.000 1.104 331 K CB 0.967 33.415 32.500 -0.087 0.000 0.855 331 K HN 0.508 nan 8.250 nan 0.000 0.531 332 V N -3.816 116.046 119.914 -0.086 0.000 3.102 332 V HA 0.226 4.347 4.120 0.002 0.000 0.312 332 V C 1.136 177.209 176.094 -0.035 0.000 1.135 332 V CA -1.272 61.002 62.300 -0.043 0.000 1.022 332 V CB 1.293 33.105 31.823 -0.019 0.000 1.056 332 V HN 0.119 nan 8.190 nan 0.000 0.436 333 c N 1.803 120.393 118.600 -0.016 0.000 2.453 333 c HA 0.322 4.893 4.570 0.002 0.000 0.277 333 c C 0.653 174.740 174.090 -0.006 0.000 1.262 333 c CA 0.906 57.232 56.329 -0.006 0.000 1.718 333 c CB -1.320 41.169 42.510 -0.036 0.000 2.031 333 c HN 0.704 nan 8.230 nan 0.000 0.480 334 L N -0.203 121.027 121.223 0.011 0.000 2.465 334 L HA 0.637 4.978 4.340 0.002 0.000 0.257 334 L C -0.623 176.302 176.870 0.091 0.000 0.988 334 L CA -0.376 54.499 54.840 0.058 0.000 0.827 334 L CB 1.830 43.939 42.059 0.084 0.000 1.397 334 L HN 0.159 nan 8.230 nan 0.000 0.410 335 A N 0.504 123.404 122.820 0.132 0.000 2.342 335 A HA 0.749 5.070 4.320 0.002 0.000 0.323 335 A C -1.611 176.161 177.584 0.313 0.000 1.125 335 A CA -0.312 51.842 52.037 0.195 0.000 0.785 335 A CB 1.000 20.059 19.000 0.099 0.000 1.221 335 A HN 0.795 nan 8.150 nan 0.000 0.463 336 H N 1.148 120.334 119.070 0.193 0.000 2.689 336 H HA 0.553 5.110 4.556 0.002 0.000 0.346 336 H C -1.315 173.888 175.328 -0.209 0.000 1.037 336 H CA -0.471 55.567 56.048 -0.016 0.000 1.234 336 H CB 1.389 31.114 29.762 -0.062 0.000 1.572 336 H HN 0.662 nan 8.280 nan 0.000 0.524 337 L N 5.419 126.064 121.223 -0.963 0.000 2.292 337 L HA 0.434 4.775 4.340 0.002 0.000 0.284 337 L C -1.617 174.814 176.870 -0.731 0.000 1.065 337 L CA 0.042 54.283 54.840 -0.999 0.000 0.806 337 L CB -0.077 40.934 42.059 -1.747 0.000 1.175 337 L HN 0.522 nan 8.230 nan 0.000 0.431 338 F N 3.989 123.759 119.950 -0.300 0.000 2.426 338 F HA 0.607 5.135 4.527 0.003 0.000 0.348 338 F C 0.614 176.336 175.800 -0.130 0.000 1.124 338 F CA -0.209 57.630 58.000 -0.268 0.000 1.008 338 F CB 1.948 40.545 39.000 -0.672 0.000 1.139 338 F HN 0.569 nan 8.300 nan 0.000 0.452 339 T N 2.041 116.729 114.554 0.223 0.000 2.742 339 T HA 0.471 4.822 4.350 0.002 0.000 0.282 339 T C -2.029 172.915 174.700 0.407 0.000 1.025 339 T CA -0.460 61.813 62.100 0.289 0.000 1.020 339 T CB 1.096 70.022 68.868 0.097 0.000 1.317 339 T HN 0.419 nan 8.240 nan 0.000 0.538 340 Y N 2.338 122.700 120.300 0.102 0.000 2.563 340 Y HA 0.440 4.992 4.550 0.003 0.000 0.351 340 Y C -0.849 174.966 175.900 -0.141 0.000 1.087 340 Y CA -0.481 57.617 58.100 -0.005 0.000 1.272 340 Y CB 0.339 38.815 38.460 0.026 0.000 1.095 340 Y HN 0.649 nan 8.280 nan 0.000 0.620 341 Q N 1.599 121.127 119.800 -0.453 0.000 2.353 341 Q HA 0.318 4.659 4.340 0.002 0.000 0.275 341 Q C -1.822 173.721 176.000 -0.761 0.000 1.029 341 Q CA -1.093 54.391 55.803 -0.532 0.000 0.848 341 Q CB 2.227 30.745 28.738 -0.366 0.000 1.390 341 Q HN 0.289 nan 8.270 nan 0.000 0.401 342 D N 2.583 122.664 120.400 -0.531 0.000 2.483 342 D HA 0.235 4.876 4.640 0.002 0.000 0.220 342 D C -0.943 175.167 176.300 -0.318 0.000 1.173 342 D CA -0.250 53.487 54.000 -0.438 0.000 0.964 342 D CB -0.138 40.469 40.800 -0.322 0.000 1.046 342 D HN 0.266 nan 8.370 nan 0.000 0.517 343 F N 1.430 121.299 119.950 -0.135 0.000 2.553 343 F HA 0.079 4.606 4.527 0.001 0.000 0.356 343 F C 1.524 177.241 175.800 -0.139 0.000 1.142 343 F CA -0.281 57.663 58.000 -0.093 0.000 1.322 343 F CB 0.243 39.204 39.000 -0.065 0.000 1.126 343 F HN 0.147 nan 8.300 nan 0.000 0.599 344 D N 2.516 122.990 120.400 0.123 0.000 2.423 344 D HA 0.066 4.707 4.640 0.002 0.000 0.238 344 D C 0.743 177.042 176.300 -0.003 0.000 1.142 344 D CA 0.529 54.540 54.000 0.018 0.000 0.884 344 D CB 0.331 41.151 40.800 0.034 0.000 1.199 344 D HN 0.551 nan 8.370 nan 0.000 0.438 345 M N 0.788 120.372 119.600 -0.026 0.000 2.461 345 M HA -0.257 4.224 4.480 0.002 0.000 0.203 345 M C 0.929 177.246 176.300 0.029 0.000 0.428 345 M CA 0.766 56.081 55.300 0.025 0.000 0.509 345 M CB -1.792 30.832 32.600 0.039 0.000 1.851 345 M HN 0.769 nan 8.290 nan 0.000 0.834 346 G N -0.909 107.828 108.800 -0.106 0.000 2.155 346 G HA2 -0.269 3.692 3.960 0.002 0.000 0.257 346 G HA3 -0.269 3.692 3.960 0.002 0.000 0.257 346 G C 0.076 174.987 174.900 0.018 0.000 0.983 346 G CA 0.568 45.634 45.100 -0.056 0.000 0.676 346 G HN 0.547 nan 8.290 nan 0.000 0.528 347 T N 0.225 114.801 114.554 0.037 0.000 2.916 347 T HA 0.430 4.781 4.350 0.002 0.000 0.303 347 T C 1.703 176.511 174.700 0.180 0.000 1.025 347 T CA 0.567 62.710 62.100 0.072 0.000 1.142 347 T CB 1.140 70.016 68.868 0.013 0.000 0.947 347 T HN 0.246 nan 8.240 nan 0.000 0.544 348 L N 2.028 123.339 121.223 0.148 0.000 2.642 348 L HA 0.450 4.791 4.340 0.002 0.000 0.233 348 L C 1.267 178.271 176.870 0.223 0.000 1.077 348 L CA -0.002 54.955 54.840 0.195 0.000 0.879 348 L CB 0.369 42.498 42.059 0.117 0.000 1.151 348 L HN 0.779 nan 8.230 nan 0.000 0.495 349 G N -0.574 108.295 108.800 0.116 0.000 2.600 349 G HA2 0.613 4.574 3.960 0.002 0.000 0.293 349 G HA3 0.613 4.574 3.960 0.002 0.000 0.293 349 G C -2.393 172.482 174.900 -0.042 0.000 1.408 349 G CA -0.320 44.812 45.100 0.053 0.000 0.782 349 G HN -0.205 nan 8.290 nan 0.000 0.482 350 L N -0.693 120.471 121.223 -0.097 0.000 2.556 350 L HA 0.885 5.226 4.340 0.002 0.000 0.257 350 L C -0.592 176.158 176.870 -0.199 0.000 0.955 350 L CA 0.082 54.824 54.840 -0.164 0.000 0.850 350 L CB 2.009 43.887 42.059 -0.301 0.000 1.398 350 L HN 1.724 nan 8.230 nan 0.000 0.412 351 A N 1.715 124.393 122.820 -0.238 0.000 2.610 351 A HA 0.764 5.085 4.320 0.002 0.000 0.291 351 A C -2.136 175.247 177.584 -0.334 0.000 1.086 351 A CA -0.466 51.430 52.037 -0.234 0.000 0.677 351 A CB 0.961 19.994 19.000 0.055 0.000 1.278 351 A HN 0.469 nan 8.150 nan 0.000 0.414 352 Y N 0.485 120.765 120.300 -0.034 0.000 2.335 352 Y HA 0.612 5.162 4.550 0.001 0.000 0.323 352 Y C 1.136 177.020 175.900 -0.027 0.000 1.224 352 Y CA 0.439 58.501 58.100 -0.063 0.000 1.241 352 Y CB 1.476 39.900 38.460 -0.060 0.000 1.235 352 Y HN 1.830 nan 8.280 nan 0.000 0.492 353 G N -0.148 108.730 108.800 0.130 0.000 2.587 353 G HA2 0.376 4.337 3.960 0.002 0.000 0.686 353 G HA3 0.376 4.337 3.960 0.002 0.000 0.686 353 G C 0.172 175.112 174.900 0.067 0.000 1.236 353 G CA -0.267 44.881 45.100 0.080 0.000 0.820 353 G HN 1.502 nan 8.290 nan 0.000 0.645 354 G N -1.005 107.835 108.800 0.067 0.000 2.393 354 G HA2 0.144 4.105 3.960 0.002 0.000 0.299 354 G HA3 0.144 4.105 3.960 0.002 0.000 0.299 354 G C 0.499 175.419 174.900 0.034 0.000 0.990 354 G CA 1.596 46.750 45.100 0.091 0.000 1.118 354 G HN 1.989 nan 8.290 nan 0.000 0.513 355 S N 0.262 115.943 115.700 -0.031 0.000 2.501 355 S HA 0.795 5.266 4.470 0.002 0.000 0.301 355 S C -1.176 173.401 174.600 -0.039 0.000 1.096 355 S CA -0.814 57.339 58.200 -0.078 0.000 1.063 355 S CB 1.606 64.757 63.200 -0.082 0.000 1.042 355 S HN 0.463 nan 8.310 nan 0.000 0.494 362 G N -2.475 106.284 108.800 -0.068 0.000 2.384 362 G HA2 0.664 4.625 3.960 0.002 0.000 0.668 362 G HA3 0.664 4.625 3.960 0.002 0.000 0.668 362 G C 0.662 175.582 174.900 0.032 0.000 1.280 362 G CA 1.467 46.548 45.100 -0.032 0.000 0.992 362 G HN 3.166 nan 8.290 nan 0.000 0.512 363 G N -2.503 106.343 108.800 0.077 0.000 2.384 363 G HA2 0.462 4.423 3.960 0.002 0.000 0.204 363 G HA3 0.462 4.423 3.960 0.002 0.000 0.204 363 G C 0.595 175.494 174.900 -0.000 0.000 1.237 363 G CA 0.927 46.058 45.100 0.052 0.000 1.060 363 G HN 2.524 nan 8.290 nan 0.000 0.514 364 V N -1.968 117.893 119.914 -0.088 0.000 2.681 364 V HA 0.343 4.464 4.120 0.002 0.000 0.306 364 V C 1.195 177.259 176.094 -0.050 0.000 1.077 364 V CA 0.014 62.243 62.300 -0.117 0.000 1.224 364 V CB -0.745 30.914 31.823 -0.273 0.000 0.879 364 V HN 2.492 nan 8.190 nan 0.000 0.494 365 c N 4.491 123.086 118.600 -0.008 0.000 0.183 365 c HA -0.052 4.519 4.570 0.002 0.000 0.021 365 c C -1.710 172.379 174.090 -0.002 0.000 0.173 365 c CA -0.506 55.821 56.329 -0.004 0.000 0.537 365 c CB -1.674 40.825 42.510 -0.019 0.000 3.208 365 c HN 1.127 nan 8.230 nan 0.000 1.116 366 P HA 0.263 nan 4.420 nan 0.000 0.266 366 P C -0.695 176.669 177.300 0.107 0.000 1.215 366 P CA 0.671 63.779 63.100 0.014 0.000 0.763 366 P CB 0.615 32.176 31.700 -0.231 0.000 0.806 367 K N 3.005 123.515 120.400 0.183 0.000 2.450 367 K HA 0.559 4.880 4.320 0.002 0.000 0.257 367 K C -0.425 176.285 176.600 0.182 0.000 0.953 367 K CA -0.808 55.566 56.287 0.145 0.000 0.844 367 K CB 1.355 33.884 32.500 0.049 0.000 1.103 367 K HN 0.454 nan 8.250 nan 0.000 0.429 368 A N 3.631 126.553 122.820 0.170 0.000 2.483 368 A HA 0.131 4.452 4.320 0.002 0.000 0.238 368 A C -1.232 176.334 177.584 -0.030 0.000 1.070 368 A CA 0.138 52.138 52.037 -0.062 0.000 0.770 368 A CB -0.032 18.955 19.000 -0.023 0.000 1.008 368 A HN 0.765 nan 8.150 nan 0.000 0.497 369 Y N 1.879 122.033 120.300 -0.242 0.000 2.331 369 Y HA 0.450 5.001 4.550 0.002 0.000 0.326 369 Y C -1.149 174.673 175.900 -0.130 0.000 1.020 369 Y CA -0.943 57.062 58.100 -0.158 0.000 1.136 369 Y CB 1.093 39.435 38.460 -0.197 0.000 1.157 369 Y HN 0.703 nan 8.280 nan 0.000 0.444 370 Y N 5.242 125.123 120.300 -0.699 0.000 2.436 370 Y HA 0.325 4.876 4.550 0.002 0.000 0.336 370 Y C 0.104 175.551 175.900 -0.755 0.000 1.049 370 Y CA 0.191 57.960 58.100 -0.551 0.000 1.294 370 Y CB 0.897 39.141 38.460 -0.360 0.000 1.179 370 Y HN 0.612 nan 8.280 nan 0.000 0.520 371 S N 8.740 123.859 115.700 -0.968 0.000 2.400 371 S HA 0.279 4.750 4.470 0.002 0.000 0.295 371 S C -1.735 172.441 174.600 -0.707 0.000 1.113 371 S CA -1.575 56.291 58.200 -0.556 0.000 1.064 371 S CB 0.640 63.749 63.200 -0.152 0.000 0.990 371 S HN 0.653 nan 8.310 nan 0.000 0.502 372 P HA -0.088 nan 4.420 nan 0.000 0.217 372 P C 1.441 178.673 177.300 -0.113 0.000 1.150 372 P CA 0.627 63.629 63.100 -0.162 0.000 0.832 372 P CB 0.086 31.782 31.700 -0.008 0.000 0.787 373 V N 0.128 119.988 119.914 -0.090 0.000 2.270 373 V HA -0.127 3.994 4.120 0.002 0.000 0.245 373 V C 2.602 178.640 176.094 -0.092 0.000 1.043 373 V CA 2.543 64.803 62.300 -0.068 0.000 1.014 373 V CB -1.895 29.898 31.823 -0.051 0.000 0.645 373 V HN 0.153 nan 8.190 nan 0.000 0.447 374 G N -1.097 107.647 108.800 -0.093 0.000 2.509 374 G HA2 -0.147 3.814 3.960 0.002 0.000 0.218 374 G HA3 -0.147 3.814 3.960 0.002 0.000 0.218 374 G C 0.889 175.853 174.900 0.108 0.000 1.124 374 G CA 0.500 45.625 45.100 0.040 0.000 0.776 374 G HN 0.419 nan 8.290 nan 0.000 0.547 375 K N -0.762 119.566 120.400 -0.120 0.000 3.160 375 K HA -0.190 4.131 4.320 0.002 0.000 0.280 375 K C 0.329 176.912 176.600 -0.027 0.000 1.154 375 K CA 1.735 57.978 56.287 -0.073 0.000 0.822 375 K CB -2.049 30.491 32.500 0.067 0.000 1.239 375 K HN 0.821 nan 8.250 nan 0.000 0.489 376 K N -1.531 118.728 120.400 -0.235 0.000 2.617 376 K HA 0.389 4.710 4.320 0.002 0.000 0.293 376 K C -1.035 175.439 176.600 -0.209 0.000 1.034 376 K CA -1.058 55.184 56.287 -0.075 0.000 0.884 376 K CB 0.894 33.341 32.500 -0.089 0.000 1.541 376 K HN -0.179 nan 8.250 nan 0.000 0.409 377 N N 1.107 119.739 118.700 -0.114 0.000 2.514 377 N HA 0.363 5.104 4.740 0.002 0.000 0.277 377 N C -0.308 174.933 175.510 -0.448 0.000 1.126 377 N CA -0.296 52.598 53.050 -0.260 0.000 0.978 377 N CB 0.712 39.042 38.487 -0.261 0.000 1.106 377 N HN 0.590 nan 8.380 nan 0.000 0.461 378 I N -1.318 118.966 120.570 -0.477 0.000 2.957 378 I HA 0.587 4.758 4.170 0.002 0.000 0.310 378 I C -1.260 174.455 176.117 -0.671 0.000 1.063 378 I CA -0.921 60.111 61.300 -0.446 0.000 1.033 378 I CB 1.485 39.406 38.000 -0.131 0.000 1.230 378 I HN 0.224 nan 8.210 nan 0.000 0.447 379 Y N 2.955 123.216 120.300 -0.065 0.000 2.409 379 Y HA 0.555 5.106 4.550 0.002 0.000 0.343 379 Y C 0.155 176.004 175.900 -0.085 0.000 0.973 379 Y CA -0.794 57.269 58.100 -0.063 0.000 1.064 379 Y CB 1.917 40.340 38.460 -0.063 0.000 1.207 379 Y HN 0.412 nan 8.280 nan 0.000 0.452 380 L N 2.886 124.106 121.223 -0.005 0.000 2.728 380 L HA 0.147 4.488 4.340 0.002 0.000 0.235 380 L C 0.487 177.421 176.870 0.107 0.000 1.197 380 L CA -0.152 54.614 54.840 -0.123 0.000 0.992 380 L CB -0.401 41.387 42.059 -0.452 0.000 1.263 380 L HN 0.608 nan 8.230 nan 0.000 0.484 381 N N 0.237 119.011 118.700 0.123 0.000 3.259 381 N HA 0.037 4.778 4.740 0.002 0.000 0.308 381 N C -0.326 175.271 175.510 0.146 0.000 1.334 381 N CA -0.073 53.044 53.050 0.113 0.000 1.202 381 N CB 0.098 38.622 38.487 0.061 0.000 1.485 381 N HN 0.234 nan 8.380 nan 0.000 0.549 382 S N -1.976 113.858 115.700 0.223 0.000 2.588 382 S HA 0.947 5.418 4.470 0.002 0.000 0.275 382 S C -0.208 174.453 174.600 0.101 0.000 1.130 382 S CA -0.652 57.671 58.200 0.204 0.000 0.855 382 S CB 2.187 65.519 63.200 0.221 0.000 1.116 382 S HN 0.495 nan 8.310 nan 0.000 0.472 383 G N -0.167 108.628 108.800 -0.008 0.000 2.608 383 G HA2 0.675 4.636 3.960 0.002 0.000 0.291 383 G HA3 0.675 4.636 3.960 0.002 0.000 0.291 383 G C -1.839 172.584 174.900 -0.795 0.000 1.425 383 G CA -0.505 44.458 45.100 -0.229 0.000 0.787 383 G HN 1.548 nan 8.290 nan 0.000 0.484 384 L N -2.617 118.141 121.223 -0.775 0.000 2.465 384 L HA 0.981 5.322 4.340 0.002 0.000 0.257 384 L C -0.595 176.016 176.870 -0.432 0.000 0.988 384 L CA -0.764 53.532 54.840 -0.907 0.000 0.827 384 L CB 1.914 43.616 42.059 -0.595 0.000 1.397 384 L HN 0.490 nan 8.230 nan 0.000 0.410 385 T N 0.739 115.084 114.554 -0.350 0.000 2.881 385 T HA 0.635 4.986 4.350 0.002 0.000 0.290 385 T C -0.901 173.843 174.700 0.074 0.000 1.000 385 T CA -0.531 61.553 62.100 -0.025 0.000 0.978 385 T CB 1.627 70.496 68.868 0.001 0.000 0.997 385 T HN 0.831 nan 8.240 nan 0.000 0.443 386 S N 1.083 116.895 115.700 0.187 0.000 2.472 386 S HA 0.510 4.981 4.470 0.002 0.000 0.303 386 S C 1.000 175.693 174.600 0.155 0.000 1.099 386 S CA -0.550 57.729 58.200 0.131 0.000 1.077 386 S CB 0.865 64.004 63.200 -0.101 0.000 1.031 386 S HN 0.838 nan 8.310 nan 0.000 0.487 387 T N 1.057 115.733 114.554 0.203 0.000 3.186 387 T HA 0.352 4.703 4.350 0.002 0.000 0.257 387 T C 0.175 174.864 174.700 -0.019 0.000 1.029 387 T CA -0.293 61.935 62.100 0.214 0.000 0.916 387 T CB -0.267 68.820 68.868 0.364 0.000 1.041 387 T HN 0.482 nan 8.240 nan 0.000 0.562 388 K N 1.217 121.407 120.400 -0.349 0.000 2.270 388 K HA 0.566 4.887 4.320 0.002 0.000 0.255 388 K C -1.629 174.760 176.600 -0.352 0.000 0.936 388 K CA -0.742 55.170 56.287 -0.625 0.000 0.809 388 K CB 1.083 32.756 32.500 -1.378 0.000 1.131 388 K HN 0.106 nan 8.250 nan 0.000 0.427 389 N N 2.530 121.098 118.700 -0.219 0.000 2.493 389 N HA 0.200 4.941 4.740 0.002 0.000 0.279 389 N C -1.751 173.739 175.510 -0.033 0.000 1.082 389 N CA -0.258 52.694 53.050 -0.164 0.000 0.963 389 N CB 0.496 38.967 38.487 -0.027 0.000 1.627 389 N HN 0.615 nan 8.380 nan 0.000 0.499 390 Y N 1.678 121.932 120.300 -0.077 0.000 3.078 390 Y HA -0.191 4.359 4.550 -0.000 0.000 0.202 390 Y C 1.486 177.347 175.900 -0.064 0.000 1.322 390 Y CA 1.425 59.492 58.100 -0.055 0.000 1.118 390 Y CB -1.643 36.799 38.460 -0.030 0.000 1.343 390 Y HN 0.923 nan 8.280 nan 0.000 0.499 391 G N -0.212 108.574 108.800 -0.023 0.000 2.168 391 G HA2 -0.341 3.620 3.960 0.002 0.000 0.257 391 G HA3 -0.341 3.620 3.960 0.002 0.000 0.257 391 G C 0.179 175.065 174.900 -0.022 0.000 0.997 391 G CA 0.885 45.962 45.100 -0.040 0.000 0.708 391 G HN 0.910 nan 8.290 nan 0.000 0.520 392 K N -1.274 119.113 120.400 -0.021 0.000 2.536 392 K HA 0.692 5.013 4.320 0.002 0.000 0.269 392 K C -0.345 176.271 176.600 0.027 0.000 0.965 392 K CA -0.595 55.708 56.287 0.026 0.000 0.860 392 K CB 0.937 33.465 32.500 0.048 0.000 1.423 392 K HN -0.018 nan 8.250 nan 0.000 0.438 393 T N 2.955 117.584 114.554 0.126 0.000 2.888 393 T HA 0.186 4.537 4.350 0.002 0.000 0.301 393 T C 0.692 175.461 174.700 0.115 0.000 1.001 393 T CA -0.483 61.724 62.100 0.179 0.000 1.147 393 T CB -0.259 68.733 68.868 0.207 0.000 0.931 393 T HN 0.541 nan 8.240 nan 0.000 0.541 394 I N 1.350 121.990 120.570 0.115 0.000 3.004 394 I HA 0.360 4.531 4.170 0.002 0.000 0.287 394 I C 0.241 176.441 176.117 0.137 0.000 1.144 394 I CA -0.905 60.464 61.300 0.115 0.000 1.353 394 I CB 0.317 38.388 38.000 0.118 0.000 1.417 394 I HN 0.434 nan 8.210 nan 0.000 0.602 395 L N 3.212 124.501 121.223 0.111 0.000 2.467 395 L HA 0.048 4.389 4.340 0.002 0.000 0.270 395 L C 1.966 178.917 176.870 0.135 0.000 1.205 395 L CA 0.145 55.047 54.840 0.103 0.000 0.828 395 L CB 1.022 43.120 42.059 0.065 0.000 1.101 395 L HN 0.919 nan 8.230 nan 0.000 0.479 396 T N -1.309 113.322 114.554 0.128 0.000 2.788 396 T HA -0.204 4.147 4.350 0.002 0.000 0.268 396 T C 1.593 176.336 174.700 0.073 0.000 1.044 396 T CA 1.339 63.508 62.100 0.115 0.000 1.139 396 T CB -0.216 68.671 68.868 0.032 0.000 0.867 396 T HN 0.749 nan 8.240 nan 0.000 0.454 397 K N 1.479 121.909 120.400 0.049 0.000 2.147 397 K HA -0.128 4.193 4.320 0.002 0.000 0.205 397 K C 2.067 178.698 176.600 0.052 0.000 1.049 397 K CA 1.619 57.926 56.287 0.034 0.000 0.936 397 K CB -0.250 32.257 32.500 0.011 0.000 0.722 397 K HN 0.489 nan 8.250 nan 0.000 0.446 398 E N 0.991 121.235 120.200 0.073 0.000 2.046 398 E HA -0.099 4.252 4.350 0.002 0.000 0.190 398 E C 2.252 178.926 176.600 0.124 0.000 0.982 398 E CA 0.934 57.386 56.400 0.086 0.000 0.800 398 E CB -0.175 29.577 29.700 0.088 0.000 0.756 398 E HN 0.486 nan 8.360 nan 0.000 0.449 399 A N 1.939 124.862 122.820 0.172 0.000 1.908 399 A HA -0.263 4.058 4.320 0.002 0.000 0.218 399 A C 1.673 179.389 177.584 0.219 0.000 1.181 399 A CA 2.033 54.219 52.037 0.247 0.000 0.627 399 A CB -0.566 18.657 19.000 0.372 0.000 0.818 399 A HN 0.111 nan 8.150 nan 0.000 0.445 400 D N 0.047 120.536 120.400 0.148 0.000 2.123 400 D HA -0.136 4.505 4.640 0.002 0.000 0.196 400 D C 1.873 178.246 176.300 0.122 0.000 0.992 400 D CA 1.200 55.270 54.000 0.117 0.000 0.833 400 D CB -0.371 40.465 40.800 0.060 0.000 0.954 400 D HN 0.496 nan 8.370 nan 0.000 0.455 401 L N 0.065 121.349 121.223 0.102 0.000 2.156 401 L HA -0.097 4.244 4.340 0.002 0.000 0.208 401 L C 2.461 179.414 176.870 0.139 0.000 1.095 401 L CA 0.349 55.243 54.840 0.090 0.000 0.770 401 L CB -0.291 41.801 42.059 0.055 0.000 0.914 401 L HN -0.057 nan 8.230 nan 0.000 0.439 402 V N -0.360 119.645 119.914 0.153 0.000 2.261 402 V HA -0.294 3.827 4.120 0.002 0.000 0.246 402 V C 2.573 178.803 176.094 0.226 0.000 1.047 402 V CA 2.501 64.908 62.300 0.179 0.000 1.015 402 V CB -0.923 31.007 31.823 0.178 0.000 0.642 402 V HN 0.462 nan 8.190 nan 0.000 0.446 403 T N -0.397 114.280 114.554 0.204 0.000 2.759 403 T HA -0.205 4.146 4.350 0.002 0.000 0.269 403 T C 1.928 176.731 174.700 0.172 0.000 1.042 403 T CA 2.046 64.225 62.100 0.131 0.000 1.140 403 T CB -0.466 68.484 68.868 0.136 0.000 0.864 403 T HN 0.573 nan 8.240 nan 0.000 0.455 404 T N 0.662 115.348 114.554 0.220 0.000 2.684 404 T HA -0.163 4.188 4.350 0.002 0.000 0.267 404 T C 1.760 176.653 174.700 0.322 0.000 1.036 404 T CA 1.770 64.047 62.100 0.295 0.000 1.148 404 T CB -0.482 68.466 68.868 0.133 0.000 0.863 404 T HN 0.612 nan 8.240 nan 0.000 0.436 405 H N 1.176 120.337 119.070 0.152 0.000 2.319 405 H HA -0.079 4.478 4.556 0.001 0.000 0.299 405 H C 2.305 177.750 175.328 0.194 0.000 1.092 405 H CA 1.705 57.836 56.048 0.140 0.000 1.302 405 H CB 0.078 29.910 29.762 0.117 0.000 1.373 405 H HN 0.149 nan 8.280 nan 0.000 0.497 406 E N 0.570 120.982 120.200 0.354 0.000 2.047 406 E HA -0.125 4.227 4.350 0.002 0.000 0.191 406 E C 2.567 179.352 176.600 0.308 0.000 0.987 406 E CA 0.963 57.574 56.400 0.351 0.000 0.799 406 E CB -0.386 29.537 29.700 0.372 0.000 0.752 406 E HN 0.553 nan 8.360 nan 0.000 0.449 407 L N 0.277 121.669 121.223 0.281 0.000 2.201 407 L HA -0.052 4.289 4.340 0.002 0.000 0.212 407 L C 2.402 179.558 176.870 0.476 0.000 1.105 407 L CA 0.998 56.034 54.840 0.327 0.000 0.775 407 L CB -0.729 41.427 42.059 0.162 0.000 0.913 407 L HN 0.173 nan 8.230 nan 0.000 0.440 408 G N -0.902 108.165 108.800 0.444 0.000 2.421 408 G HA2 -0.262 3.699 3.960 0.002 0.000 0.216 408 G HA3 -0.262 3.699 3.960 0.002 0.000 0.216 408 G C 1.382 176.391 174.900 0.182 0.000 1.171 408 G CA 0.506 45.826 45.100 0.368 0.000 0.775 408 G HN 0.330 nan 8.290 nan 0.000 0.543 409 H N 0.768 119.907 119.070 0.116 0.000 2.319 409 H HA -0.063 4.495 4.556 0.002 0.000 0.299 409 H C 2.631 178.021 175.328 0.103 0.000 1.092 409 H CA 1.505 57.580 56.048 0.045 0.000 1.302 409 H CB -0.551 29.203 29.762 -0.013 0.000 1.373 409 H HN 0.442 nan 8.280 nan 0.000 0.497 410 N N -0.107 118.770 118.700 0.295 0.000 2.149 410 N HA -0.156 4.585 4.740 0.002 0.000 0.188 410 N C 1.185 176.775 175.510 0.134 0.000 1.019 410 N CA 0.714 53.890 53.050 0.210 0.000 0.857 410 N CB -0.179 38.445 38.487 0.229 0.000 0.997 410 N HN 0.113 nan 8.380 nan 0.000 0.426 411 F N -0.235 119.754 119.950 0.064 0.000 2.802 411 F HA 0.160 4.688 4.527 0.001 0.000 0.300 411 F C 1.801 177.557 175.800 -0.073 0.000 1.168 411 F CA 0.535 58.529 58.000 -0.011 0.000 1.433 411 F CB 0.223 39.204 39.000 -0.032 0.000 1.115 411 F HN 0.098 nan 8.300 nan 0.000 0.582 412 G N -0.346 108.513 108.800 0.097 0.000 2.179 412 G HA2 -0.117 3.844 3.960 0.002 0.000 0.220 412 G HA3 -0.117 3.844 3.960 0.002 0.000 0.220 412 G C 0.334 175.258 174.900 0.039 0.000 0.990 412 G CA -0.247 44.874 45.100 0.035 0.000 0.646 412 G HN 0.576 nan 8.290 nan 0.000 0.517 413 A N 0.252 123.101 122.820 0.047 0.000 2.401 413 A HA 0.676 4.997 4.320 0.002 0.000 0.259 413 A C 0.453 178.061 177.584 0.041 0.000 1.103 413 A CA 0.336 52.391 52.037 0.029 0.000 0.789 413 A CB 0.409 19.424 19.000 0.026 0.000 1.035 413 A HN 0.489 nan 8.150 nan 0.000 0.491 414 E N 0.205 120.433 120.200 0.047 0.000 2.302 414 E HA 0.292 4.643 4.350 0.002 0.000 0.255 414 E C -0.633 176.003 176.600 0.059 0.000 1.099 414 E CA -0.633 55.792 56.400 0.042 0.000 0.929 414 E CB 0.568 30.292 29.700 0.041 0.000 1.203 414 E HN 0.837 nan 8.360 nan 0.000 0.459 415 H N 0.496 119.649 119.070 0.137 0.000 2.790 415 H HA 0.004 4.561 4.556 0.001 0.000 0.358 415 H C -0.535 174.851 175.328 0.096 0.000 1.103 415 H CA -0.413 55.701 56.048 0.109 0.000 1.426 415 H CB 0.506 30.328 29.762 0.100 0.000 1.424 415 H HN 0.234 nan 8.280 nan 0.000 0.599 416 D N 4.536 125.099 120.400 0.272 0.000 2.383 416 D HA 0.059 4.700 4.640 0.002 0.000 0.252 416 D C -2.092 174.326 176.300 0.197 0.000 1.166 416 D CA -1.063 53.085 54.000 0.246 0.000 0.879 416 D CB 1.009 42.019 40.800 0.350 0.000 1.164 416 D HN 0.377 nan 8.370 nan 0.000 0.462 417 P HA 0.197 nan 4.420 nan 0.000 0.288 417 P C 0.285 177.685 177.300 0.166 0.000 1.267 417 P CA -0.481 62.696 63.100 0.128 0.000 0.815 417 P CB 1.430 33.190 31.700 0.100 0.000 0.989 418 D N 2.673 123.171 120.400 0.163 0.000 2.133 418 D HA -0.128 4.513 4.640 0.002 0.000 0.195 418 D C 2.135 178.506 176.300 0.119 0.000 0.997 418 D CA 1.871 55.979 54.000 0.180 0.000 0.840 418 D CB -0.775 40.113 40.800 0.146 0.000 0.947 418 D HN 0.634 nan 8.370 nan 0.000 0.452 419 G N -0.287 108.568 108.800 0.091 0.000 2.564 419 G HA2 -0.083 3.878 3.960 0.002 0.000 0.216 419 G HA3 -0.083 3.878 3.960 0.002 0.000 0.216 419 G C 0.571 175.512 174.900 0.068 0.000 1.124 419 G CA 0.153 45.295 45.100 0.069 0.000 0.764 419 G HN 0.243 nan 8.290 nan 0.000 0.550 420 L N 0.641 121.914 121.223 0.085 0.000 2.384 420 L HA 0.413 4.755 4.340 0.002 0.000 0.261 420 L C 1.571 178.494 176.870 0.087 0.000 1.024 420 L CA -0.736 54.150 54.840 0.077 0.000 0.899 420 L CB 1.564 43.669 42.059 0.077 0.000 1.243 420 L HN 0.063 nan 8.230 nan 0.000 0.449 421 A N 1.787 124.648 122.820 0.068 0.000 1.958 421 A HA -0.238 4.083 4.320 0.002 0.000 0.221 421 A C 2.121 179.754 177.584 0.082 0.000 1.178 421 A CA 2.118 54.193 52.037 0.063 0.000 0.642 421 A CB -0.246 18.778 19.000 0.041 0.000 0.816 421 A HN 0.842 nan 8.150 nan 0.000 0.453 422 E N -0.821 119.426 120.200 0.078 0.000 2.130 422 E HA -0.228 4.123 4.350 0.002 0.000 0.196 422 E C 1.513 178.195 176.600 0.137 0.000 0.998 422 E CA 1.702 58.154 56.400 0.087 0.000 0.806 422 E CB -0.232 29.498 29.700 0.050 0.000 0.738 422 E HN 0.668 nan 8.360 nan 0.000 0.459 423 c N -0.347 118.334 118.600 0.135 0.000 2.799 423 c HA 0.481 5.052 4.570 0.002 0.000 0.267 423 c C 1.017 175.290 174.090 0.306 0.000 1.257 423 c CA 0.064 56.499 56.329 0.178 0.000 1.702 423 c CB -0.010 42.572 42.510 0.120 0.000 1.934 423 c HN 0.386 nan 8.230 nan 0.000 0.594 424 A N 1.268 124.221 122.820 0.221 0.000 3.266 424 A HA 0.577 4.898 4.320 0.002 0.000 0.310 424 A C -2.894 174.691 177.584 0.002 0.000 1.066 424 A CA -0.670 51.447 52.037 0.135 0.000 0.839 424 A CB 0.008 19.135 19.000 0.211 0.000 1.192 424 A HN 0.214 nan 8.150 nan 0.000 0.496 425 P HA 0.178 nan 4.420 nan 0.000 0.272 425 P C -0.158 177.039 177.300 -0.172 0.000 1.230 425 P CA -0.325 62.724 63.100 -0.085 0.000 0.788 425 P CB 0.619 32.264 31.700 -0.092 0.000 0.949 426 N N 0.738 119.355 118.700 -0.138 0.000 2.399 426 N HA 0.070 4.811 4.740 0.002 0.000 0.250 426 N C 1.790 177.165 175.510 -0.226 0.000 1.272 426 N CA 0.161 53.114 53.050 -0.161 0.000 0.928 426 N CB -0.065 38.360 38.487 -0.103 0.000 1.158 426 N HN 0.520 nan 8.380 nan 0.000 0.463 427 E N 0.870 120.909 120.200 -0.269 0.000 2.070 427 E HA -0.257 4.095 4.350 0.002 0.000 0.197 427 E C 1.171 177.623 176.600 -0.247 0.000 1.004 427 E CA 2.189 58.353 56.400 -0.393 0.000 0.805 427 E CB -1.270 28.214 29.700 -0.359 0.000 0.744 427 E HN 0.866 nan 8.360 nan 0.000 0.451 428 D N -0.810 119.506 120.400 -0.141 0.000 2.311 428 D HA -0.118 4.523 4.640 0.002 0.000 0.212 428 D C 1.871 178.124 176.300 -0.077 0.000 0.972 428 D CA 1.237 55.188 54.000 -0.081 0.000 0.887 428 D CB -0.081 40.684 40.800 -0.057 0.000 0.915 428 D HN 0.456 nan 8.370 nan 0.000 0.497 429 Q N -0.954 118.784 119.800 -0.104 0.000 2.280 429 Q HA 0.296 4.637 4.340 0.002 0.000 0.201 429 Q C 1.065 176.996 176.000 -0.116 0.000 0.890 429 Q CA 0.469 56.218 55.803 -0.089 0.000 0.947 429 Q CB 0.659 29.349 28.738 -0.078 0.000 1.081 429 Q HN 0.427 nan 8.270 nan 0.000 0.502 430 G N -1.904 106.810 108.800 -0.143 0.000 2.184 430 G HA2 -0.077 3.884 3.960 0.002 0.000 0.206 430 G HA3 -0.077 3.884 3.960 0.002 0.000 0.206 430 G C 0.515 175.267 174.900 -0.246 0.000 0.995 430 G CA -0.325 44.685 45.100 -0.150 0.000 0.651 430 G HN 0.904 nan 8.290 nan 0.000 0.511 431 G N -0.217 108.372 108.800 -0.352 0.000 2.725 431 G HA2 0.143 4.104 3.960 0.002 0.000 0.220 431 G HA3 0.143 4.104 3.960 0.002 0.000 0.220 431 G C -0.109 174.525 174.900 -0.444 0.000 1.357 431 G CA 0.119 44.950 45.100 -0.449 0.000 0.866 431 G HN 0.884 nan 8.290 nan 0.000 0.548 432 K N -0.486 119.666 120.400 -0.413 0.000 2.168 432 K HA 0.480 4.801 4.320 0.002 0.000 0.258 432 K C 0.092 176.496 176.600 -0.328 0.000 1.010 432 K CA -0.155 55.900 56.287 -0.386 0.000 0.929 432 K CB 0.360 32.559 32.500 -0.502 0.000 0.998 432 K HN 0.443 nan 8.250 nan 0.000 0.479 433 Y N -0.562 119.729 120.300 -0.015 0.000 2.340 433 Y HA 0.009 4.560 4.550 0.001 0.000 0.327 433 Y C 1.820 177.744 175.900 0.039 0.000 1.321 433 Y CA -0.191 57.913 58.100 0.005 0.000 1.433 433 Y CB 0.417 38.899 38.460 0.037 0.000 1.373 433 Y HN 0.301 nan 8.280 nan 0.000 0.538 434 V N 1.286 121.271 119.914 0.118 0.000 2.490 434 V HA -0.237 3.885 4.120 0.002 0.000 0.250 434 V C 1.491 177.751 176.094 0.276 0.000 1.061 434 V CA 1.745 64.076 62.300 0.052 0.000 1.064 434 V CB -0.347 31.335 31.823 -0.234 0.000 0.670 434 V HN 0.701 nan 8.190 nan 0.000 0.461 435 M N -0.922 118.849 119.600 0.285 0.000 2.628 435 M HA 0.138 4.619 4.480 0.002 0.000 0.232 435 M C 0.395 176.945 176.300 0.416 0.000 1.128 435 M CA -0.449 55.050 55.300 0.333 0.000 1.040 435 M CB -1.404 31.320 32.600 0.206 0.000 1.608 435 M HN 0.392 nan 8.290 nan 0.000 0.507 436 Y N 3.738 124.172 120.300 0.224 0.000 2.511 436 Y HA 0.078 4.629 4.550 0.003 0.000 0.332 436 Y C -1.235 174.651 175.900 -0.022 0.000 1.177 436 Y CA -1.247 56.917 58.100 0.106 0.000 1.422 436 Y CB 0.610 39.105 38.460 0.059 0.000 1.271 436 Y HN 0.075 nan 8.280 nan 0.000 0.550 437 P HA -0.095 nan 4.420 nan 0.000 0.223 437 P C -0.226 176.838 177.300 -0.394 0.000 1.151 437 P CA 1.230 63.861 63.100 -0.783 0.000 0.787 437 P CB 0.342 31.543 31.700 -0.832 0.000 0.788 438 I N 0.891 121.327 120.570 -0.224 0.000 2.312 438 I HA 0.240 4.411 4.170 0.002 0.000 0.291 438 I C 0.759 176.921 176.117 0.076 0.000 1.031 438 I CA -1.862 59.443 61.300 0.009 0.000 1.293 438 I CB 0.124 38.216 38.000 0.154 0.000 1.403 438 I HN -0.130 nan 8.210 nan 0.000 0.484 439 A N 7.354 130.169 122.820 -0.009 0.000 2.563 439 A HA 0.221 4.542 4.320 0.002 0.000 0.256 439 A C 0.629 178.237 177.584 0.040 0.000 1.056 439 A CA -0.208 51.817 52.037 -0.020 0.000 0.775 439 A CB -0.396 18.594 19.000 -0.018 0.000 0.973 439 A HN 0.673 nan 8.150 nan 0.000 0.516 440 V N 2.390 122.332 119.914 0.047 0.000 2.740 440 V HA 0.190 4.311 4.120 0.002 0.000 0.303 440 V C 1.091 177.206 176.094 0.035 0.000 1.054 440 V CA 0.585 62.914 62.300 0.048 0.000 1.106 440 V CB 0.719 32.565 31.823 0.039 0.000 0.957 440 V HN 0.790 nan 8.190 nan 0.000 0.486 441 S N 2.769 118.488 115.700 0.033 0.000 2.425 441 S HA 0.277 4.748 4.470 0.002 0.000 0.225 441 S C 1.691 176.286 174.600 -0.008 0.000 1.024 441 S CA 1.076 59.284 58.200 0.012 0.000 0.951 441 S CB 0.084 63.282 63.200 -0.004 0.000 0.796 441 S HN 1.971 nan 8.310 nan 0.000 0.498 442 G N 1.821 110.609 108.800 -0.019 0.000 2.176 442 G HA2 -0.246 3.715 3.960 0.002 0.000 0.232 442 G HA3 -0.246 3.715 3.960 0.002 0.000 0.232 442 G C 0.377 175.228 174.900 -0.082 0.000 0.986 442 G CA 0.500 45.578 45.100 -0.036 0.000 0.643 442 G HN 0.656 nan 8.290 nan 0.000 0.522 443 D N -0.372 119.932 120.400 -0.161 0.000 2.348 443 D HA 0.106 4.747 4.640 0.002 0.000 0.211 443 D C 0.805 176.883 176.300 -0.370 0.000 0.998 443 D CA 0.452 54.289 54.000 -0.270 0.000 0.873 443 D CB -0.067 40.538 40.800 -0.325 0.000 0.925 443 D HN 0.515 nan 8.370 nan 0.000 0.524 444 H N -0.737 118.289 119.070 -0.073 0.000 2.479 444 H HA 0.410 4.967 4.556 0.001 0.000 0.335 444 H C 1.510 176.774 175.328 -0.107 0.000 1.142 444 H CA 0.296 56.287 56.048 -0.096 0.000 1.234 444 H CB 1.470 31.157 29.762 -0.124 0.000 1.503 444 H HN 0.193 nan 8.280 nan 0.000 0.510 445 E N 2.487 122.698 120.200 0.017 0.000 2.097 445 E HA -0.228 4.123 4.350 0.002 0.000 0.196 445 E C 1.375 177.926 176.600 -0.081 0.000 1.000 445 E CA 1.713 58.091 56.400 -0.036 0.000 0.804 445 E CB -0.455 29.224 29.700 -0.035 0.000 0.740 445 E HN 0.558 nan 8.360 nan 0.000 0.454 446 N N 0.673 119.267 118.700 -0.178 0.000 2.459 446 N HA -0.070 4.671 4.740 0.002 0.000 0.181 446 N C 1.583 176.951 175.510 -0.235 0.000 1.046 446 N CA 0.955 53.789 53.050 -0.360 0.000 0.904 446 N CB -0.395 37.534 38.487 -0.930 0.000 0.964 446 N HN 0.642 nan 8.380 nan 0.000 0.444 447 N N 0.920 119.539 118.700 -0.135 0.000 2.137 447 N HA -0.127 4.614 4.740 0.002 0.000 0.190 447 N C 0.846 176.317 175.510 -0.064 0.000 1.017 447 N CA 0.932 53.940 53.050 -0.070 0.000 0.859 447 N CB -0.012 38.460 38.487 -0.024 0.000 1.002 447 N HN 0.268 nan 8.380 nan 0.000 0.428 448 K N -0.056 120.303 120.400 -0.068 0.000 2.417 448 K HA 0.200 4.521 4.320 0.002 0.000 0.196 448 K C 0.080 176.599 176.600 -0.134 0.000 1.023 448 K CA 0.191 56.425 56.287 -0.088 0.000 1.122 448 K CB 0.373 32.841 32.500 -0.054 0.000 0.850 448 K HN 0.178 nan 8.250 nan 0.000 0.521 449 M N -0.099 119.450 119.600 -0.085 0.000 2.716 449 M HA 0.351 4.832 4.480 0.002 0.000 0.307 449 M C -0.735 175.527 176.300 -0.063 0.000 1.223 449 M CA -0.976 54.302 55.300 -0.036 0.000 0.871 449 M CB 1.441 34.145 32.600 0.173 0.000 1.739 449 M HN -0.222 nan 8.290 nan 0.000 0.475 450 F N 0.604 120.564 119.950 0.018 0.000 2.394 450 F HA 0.322 4.850 4.527 0.001 0.000 0.340 450 F C 1.026 176.628 175.800 -0.330 0.000 1.105 450 F CA -0.354 57.617 58.000 -0.049 0.000 1.124 450 F CB 1.229 40.202 39.000 -0.044 0.000 1.145 450 F HN 0.552 nan 8.300 nan 0.000 0.505 451 S N 2.316 117.823 115.700 -0.322 0.000 2.596 451 S HA 0.048 4.519 4.470 0.002 0.000 0.260 451 S C 0.955 175.369 174.600 -0.311 0.000 1.336 451 S CA -0.689 57.013 58.200 -0.831 0.000 0.993 451 S CB 0.787 63.757 63.200 -0.383 0.000 0.923 451 S HN 0.652 nan 8.310 nan 0.000 0.567 452 Q N -0.006 119.630 119.800 -0.273 0.000 2.167 452 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 452 Q C 2.448 178.435 176.000 -0.022 0.000 0.970 452 Q CA 1.250 56.990 55.803 -0.104 0.000 0.855 452 Q CB -1.107 27.584 28.738 -0.077 0.000 0.911 452 Q HN 0.829 nan 8.270 nan 0.000 0.438 453 c N 0.163 118.758 118.600 -0.009 0.000 2.432 453 c HA -0.079 4.492 4.570 0.002 0.000 0.277 453 c C 2.992 177.122 174.090 0.067 0.000 1.249 453 c CA 0.935 57.289 56.329 0.042 0.000 1.725 453 c CB -0.923 41.626 42.510 0.064 0.000 2.028 453 c HN 0.477 nan 8.230 nan 0.000 0.477 454 S N 0.428 116.184 115.700 0.094 0.000 2.368 454 S HA -0.165 4.306 4.470 0.002 0.000 0.225 454 S C 1.874 176.546 174.600 0.120 0.000 1.030 454 S CA 1.281 59.561 58.200 0.133 0.000 0.999 454 S CB -0.258 63.127 63.200 0.309 0.000 0.844 454 S HN 0.624 nan 8.310 nan 0.000 0.459 455 K N 0.974 121.474 120.400 0.167 0.000 2.063 455 K HA -0.183 4.138 4.320 0.002 0.000 0.208 455 K C 2.945 179.686 176.600 0.234 0.000 1.048 455 K CA 1.615 58.077 56.287 0.293 0.000 0.928 455 K CB -0.570 32.023 32.500 0.155 0.000 0.713 455 K HN 0.498 nan 8.250 nan 0.000 0.442 456 Q N 0.998 120.878 119.800 0.134 0.000 2.061 456 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 456 Q C 2.156 178.223 176.000 0.111 0.000 0.984 456 Q CA 2.289 58.171 55.803 0.132 0.000 0.846 456 Q CB -0.980 27.805 28.738 0.078 0.000 0.902 456 Q HN 0.349 nan 8.270 nan 0.000 0.421 457 S N 0.359 116.096 115.700 0.062 0.000 2.356 457 S HA -0.039 4.432 4.470 0.002 0.000 0.223 457 S C 2.077 176.658 174.600 -0.032 0.000 1.032 457 S CA 1.333 59.541 58.200 0.013 0.000 1.005 457 S CB -0.301 62.909 63.200 0.016 0.000 0.867 457 S HN 0.624 nan 8.310 nan 0.000 0.449 458 I N 0.200 120.732 120.570 -0.063 0.000 2.315 458 I HA -0.160 4.011 4.170 0.002 0.000 0.248 458 I C 2.299 178.287 176.117 -0.216 0.000 1.117 458 I CA 1.115 62.277 61.300 -0.230 0.000 1.404 458 I CB -0.367 37.273 38.000 -0.601 0.000 1.071 458 I HN 0.262 nan 8.210 nan 0.000 0.419 459 Y N 2.541 122.742 120.300 -0.165 0.000 2.128 459 Y HA -0.367 4.184 4.550 0.001 0.000 0.284 459 Y C 2.687 178.459 175.900 -0.212 0.000 1.154 459 Y CA 2.477 60.499 58.100 -0.129 0.000 1.149 459 Y CB -0.873 37.572 38.460 -0.025 0.000 0.976 459 Y HN 0.074 nan 8.280 nan 0.000 0.505 460 K N -0.401 119.838 120.400 -0.269 0.000 2.063 460 K HA -0.144 4.177 4.320 0.002 0.000 0.208 460 K C 2.068 178.487 176.600 -0.301 0.000 1.048 460 K CA 2.187 58.264 56.287 -0.349 0.000 0.928 460 K CB -1.760 30.625 32.500 -0.192 0.000 0.713 460 K HN 0.546 nan 8.250 nan 0.000 0.442 461 T N 0.991 115.408 114.554 -0.229 0.000 2.708 461 T HA -0.039 4.312 4.350 0.002 0.000 0.266 461 T C 2.061 176.579 174.700 -0.303 0.000 1.037 461 T CA 1.447 63.411 62.100 -0.226 0.000 1.146 461 T CB -0.309 68.456 68.868 -0.172 0.000 0.865 461 T HN 0.431 nan 8.240 nan 0.000 0.435 462 I N 1.010 121.391 120.570 -0.314 0.000 2.179 462 I HA -0.177 3.994 4.170 0.002 0.000 0.242 462 I C 2.704 178.608 176.117 -0.354 0.000 1.088 462 I CA 1.415 62.488 61.300 -0.379 0.000 1.357 462 I CB -0.441 37.359 38.000 -0.333 0.000 1.051 462 I HN 0.324 nan 8.210 nan 0.000 0.409 463 E N 0.085 120.073 120.200 -0.352 0.000 2.118 463 E HA -0.248 4.103 4.350 0.002 0.000 0.195 463 E C 2.283 178.725 176.600 -0.263 0.000 0.992 463 E CA 1.716 57.914 56.400 -0.337 0.000 0.804 463 E CB -0.123 29.240 29.700 -0.561 0.000 0.741 463 E HN 0.357 nan 8.360 nan 0.000 0.458 464 S N -0.181 115.352 115.700 -0.277 0.000 2.377 464 S HA -0.052 4.419 4.470 0.002 0.000 0.223 464 S C 1.712 176.168 174.600 -0.241 0.000 1.030 464 S CA 0.773 58.839 58.200 -0.224 0.000 0.970 464 S CB 0.213 63.292 63.200 -0.201 0.000 0.830 464 S HN 0.021 nan 8.310 nan 0.000 0.473 465 K N 0.910 121.105 120.400 -0.342 0.000 2.308 465 K HA 0.367 4.688 4.320 0.002 0.000 0.197 465 K C 2.197 178.421 176.600 -0.626 0.000 1.049 465 K CA 0.788 56.826 56.287 -0.416 0.000 0.991 465 K CB -0.580 31.677 32.500 -0.406 0.000 0.836 465 K HN 0.358 nan 8.250 nan 0.000 0.500 466 A N 1.945 124.271 122.820 -0.823 0.000 1.883 466 A HA -0.211 4.111 4.320 0.002 0.000 0.217 466 A C 2.119 179.545 177.584 -0.263 0.000 1.186 466 A CA 1.429 52.948 52.037 -0.863 0.000 0.624 466 A CB -0.309 18.460 19.000 -0.386 0.000 0.822 466 A HN 0.185 nan 8.150 nan 0.000 0.444 467 Q N -0.670 119.035 119.800 -0.159 0.000 2.170 467 Q HA -0.179 4.162 4.340 0.002 0.000 0.203 467 Q C 1.961 177.929 176.000 -0.053 0.000 0.976 467 Q CA 1.646 57.413 55.803 -0.059 0.000 0.858 467 Q CB -0.342 28.368 28.738 -0.046 0.000 0.907 467 Q HN 0.907 nan 8.270 nan 0.000 0.433 468 E N -0.427 119.716 120.200 -0.095 0.000 2.047 468 E HA -0.147 4.204 4.350 0.002 0.000 0.191 468 E C 1.526 178.118 176.600 -0.014 0.000 0.987 468 E CA 1.677 58.040 56.400 -0.061 0.000 0.799 468 E CB 0.217 29.866 29.700 -0.085 0.000 0.752 468 E HN 0.472 nan 8.360 nan 0.000 0.449 469 c N -0.985 117.631 118.600 0.026 0.000 3.911 469 c HA 0.467 5.038 4.570 0.002 0.000 0.318 469 c C 0.130 174.387 174.090 0.279 0.000 1.643 469 c CA -1.025 55.374 56.329 0.117 0.000 1.845 469 c CB -0.887 41.675 42.510 0.086 0.000 2.981 469 c HN 0.016 nan 8.230 nan 0.000 0.656 470 F N 3.096 123.045 119.950 -0.001 0.000 2.450 470 F HA 0.568 5.095 4.527 0.001 0.000 0.339 470 F C 0.801 176.618 175.800 0.029 0.000 1.146 470 F CA 0.103 58.123 58.000 0.032 0.000 1.267 470 F CB 0.363 39.420 39.000 0.095 0.000 1.178 470 F HN 0.362 nan 8.300 nan 0.000 0.585 471 Q N -0.212 119.692 119.800 0.174 0.000 2.633 471 Q HA 0.302 4.643 4.340 0.002 0.000 0.292 471 Q C -0.915 175.121 176.000 0.061 0.000 1.089 471 Q CA -1.118 54.739 55.803 0.089 0.000 0.811 471 Q CB 2.241 31.004 28.738 0.042 0.000 1.472 471 Q HN 0.578 nan 8.270 nan 0.000 0.464 472 E N 1.164 121.383 120.200 0.032 0.000 2.373 472 E HA 0.061 4.412 4.350 0.002 0.000 0.267 472 E C -0.623 175.974 176.600 -0.005 0.000 1.032 472 E CA -0.203 56.203 56.400 0.010 0.000 0.889 472 E CB 0.829 30.533 29.700 0.006 0.000 0.984 472 E HN 0.286 nan 8.360 nan 0.000 0.425 473 R N 2.409 122.898 120.500 -0.019 0.000 2.522 473 R HA 0.056 4.397 4.340 0.002 0.000 0.284 473 R C -0.529 175.763 176.300 -0.014 0.000 1.032 473 R CA -0.003 56.084 56.100 -0.022 0.000 1.049 473 R CB 0.566 30.848 30.300 -0.031 0.000 0.956 473 R HN 0.422 nan 8.270 nan 0.000 0.422 474 S N 0.000 115.693 115.700 -0.011 0.000 2.498 474 S HA 0.000 4.471 4.470 0.002 0.000 0.327 474 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 474 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 474 S HN 0.000 nan 8.310 nan 0.000 0.517