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 3jua_1_C DATA FIRST_RESID 208 DATA SEQUENCE SMRSIASSKL WMLEFSAFLE RQQDPDTYNK HLFVHISQXX XXXXDPYLET DATA SEQUENCE VDIRQIYDKF PEKKGGLKEL FERGPSNAFF LVKFWADLNT NIDDEGSAFY DATA SEQUENCE GVSSQYESPE NMIITCSTKV CSFGKQVVEK VETEYARYEN GHYLYRIHRS DATA SEQUENCE PLCEYMINFI HKLKHLPEKY MMNSVLENFT ILQVVTNRDT QETLLCIAYV DATA SEQUENCE FEVSASEHGA QHHIYRLVK 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 208 S HA 0.000 nan 4.470 nan 0.000 0.327 208 S C 0.000 174.575 174.600 -0.042 0.000 1.055 208 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 208 S CB 0.000 63.050 63.200 -0.251 0.000 0.593 209 M N 1.218 120.717 119.600 -0.169 0.000 2.596 209 M HA 0.226 4.706 4.480 0.001 0.000 0.364 209 M C 1.020 177.165 176.300 -0.259 0.000 1.158 209 M CA 0.027 55.223 55.300 -0.173 0.000 0.940 209 M CB 0.212 32.619 32.600 -0.323 0.000 1.388 209 M HN 0.577 nan 8.290 nan 0.000 0.522 210 R N -1.943 118.433 120.500 -0.208 0.000 2.320 210 R HA 0.415 4.756 4.340 0.001 0.000 0.193 210 R C 0.695 176.939 176.300 -0.092 0.000 0.885 210 R CA -0.090 55.916 56.100 -0.158 0.000 1.085 210 R CB 0.222 30.408 30.300 -0.190 0.000 1.253 210 R HN -0.037 nan 8.270 nan 0.000 0.636 211 S N 1.233 116.857 115.700 -0.125 0.000 2.722 211 S HA 0.405 4.876 4.470 0.001 0.000 0.292 211 S C -0.220 174.268 174.600 -0.186 0.000 1.135 211 S CA -0.814 57.326 58.200 -0.101 0.000 1.003 211 S CB 1.521 64.626 63.200 -0.160 0.000 1.067 211 S HN 0.327 nan 8.310 nan 0.000 0.546 212 I N 1.776 122.170 120.570 -0.293 0.000 2.278 212 I HA 0.601 4.772 4.170 0.001 0.000 0.296 212 I C -0.573 175.266 176.117 -0.463 0.000 1.121 212 I CA -0.141 60.600 61.300 -0.931 0.000 1.267 212 I CB -0.751 36.673 38.000 -0.959 0.000 1.447 212 I HN 0.511 nan 8.210 nan 0.000 0.509 213 A N 5.205 127.868 122.820 -0.261 0.000 2.513 213 A HA 0.571 4.891 4.320 0.001 0.000 0.296 213 A C -0.141 177.601 177.584 0.263 0.000 1.052 213 A CA -0.289 51.812 52.037 0.107 0.000 0.714 213 A CB 1.433 20.425 19.000 -0.012 0.000 1.279 213 A HN 0.796 nan 8.150 nan 0.000 0.397 214 S N 1.056 116.902 115.700 0.244 0.000 2.596 214 S HA 0.356 4.827 4.470 0.001 0.000 0.262 214 S C 1.160 175.832 174.600 0.120 0.000 1.218 214 S CA 0.582 58.896 58.200 0.190 0.000 0.998 214 S CB 0.448 63.729 63.200 0.135 0.000 1.060 214 S HN 0.852 nan 8.310 nan 0.000 0.552 215 S N 0.446 116.198 115.700 0.088 0.000 2.481 215 S HA 0.073 4.544 4.470 0.001 0.000 0.231 215 S C 1.292 175.940 174.600 0.080 0.000 0.996 215 S CA 0.716 58.955 58.200 0.064 0.000 0.942 215 S CB -0.324 62.905 63.200 0.049 0.000 0.768 215 S HN 0.646 nan 8.310 nan 0.000 0.520 216 K N -0.553 119.903 120.400 0.094 0.000 2.491 216 K HA 0.363 4.684 4.320 0.001 0.000 0.211 216 K C -0.295 176.384 176.600 0.132 0.000 1.210 216 K CA 0.054 56.403 56.287 0.104 0.000 1.003 216 K CB 0.949 33.489 32.500 0.067 0.000 1.009 216 K HN 0.165 nan 8.250 nan 0.000 0.577 217 L N 0.782 122.095 121.223 0.149 0.000 2.455 217 L HA 0.423 4.763 4.340 0.001 0.000 0.264 217 L C -2.053 175.004 176.870 0.313 0.000 0.968 217 L CA -0.822 54.129 54.840 0.186 0.000 0.827 217 L CB 2.288 44.379 42.059 0.054 0.000 1.317 217 L HN 0.102 nan 8.230 nan 0.000 0.407 218 W N 6.557 127.942 121.300 0.143 0.000 2.554 218 W HA 0.436 5.096 4.660 -0.001 0.000 0.324 218 W C -0.857 175.769 176.519 0.180 0.000 1.018 218 W CA -1.434 55.978 57.345 0.112 0.000 1.243 218 W CB 1.462 30.962 29.460 0.066 0.000 1.345 218 W HN 0.440 nan 8.180 nan 0.000 0.441 219 M N 7.346 127.102 119.600 0.260 0.000 2.194 219 M HA 0.145 4.626 4.480 0.001 0.000 0.347 219 M C -0.322 175.779 176.300 -0.332 0.000 1.439 219 M CA 0.552 55.841 55.300 -0.019 0.000 1.131 219 M CB 0.717 33.363 32.600 0.077 0.000 1.733 219 M HN 0.722 nan 8.290 nan 0.000 0.467 220 L N 2.840 123.768 121.223 -0.491 0.000 2.298 220 L HA 0.301 4.642 4.340 0.001 0.000 0.209 220 L C 0.611 177.398 176.870 -0.138 0.000 1.084 220 L CA 0.529 55.082 54.840 -0.477 0.000 0.816 220 L CB 0.091 41.864 42.059 -0.476 0.000 0.967 220 L HN 0.697 nan 8.230 nan 0.000 0.460 221 E N -0.954 119.157 120.200 -0.149 0.000 2.378 221 E HA 0.317 4.668 4.350 0.001 0.000 0.283 221 E C -1.930 174.692 176.600 0.036 0.000 0.979 221 E CA -0.412 55.973 56.400 -0.026 0.000 0.795 221 E CB 3.144 32.754 29.700 -0.150 0.000 1.221 221 E HN -0.150 nan 8.360 nan 0.000 0.428 222 F N 1.663 121.620 119.950 0.012 0.000 2.604 222 F HA 0.439 4.966 4.527 0.001 0.000 0.316 222 F C -1.534 174.287 175.800 0.035 0.000 1.136 222 F CA -0.208 57.815 58.000 0.038 0.000 0.989 222 F CB 1.409 40.503 39.000 0.157 0.000 1.258 222 F HN 0.369 nan 8.300 nan 0.000 0.451 223 S N 4.022 119.402 115.700 -0.534 0.000 2.543 223 S HA 0.899 5.369 4.470 0.001 0.000 0.271 223 S C -1.307 173.069 174.600 -0.373 0.000 1.148 223 S CA -0.631 57.342 58.200 -0.379 0.000 0.914 223 S CB 1.395 64.273 63.200 -0.537 0.000 1.096 223 S HN 1.146 nan 8.310 nan 0.000 0.471 224 A N 2.419 125.124 122.820 -0.192 0.000 2.331 224 A HA 0.970 5.290 4.320 0.001 0.000 0.320 224 A C -0.688 176.869 177.584 -0.045 0.000 1.138 224 A CA -0.900 51.044 52.037 -0.154 0.000 0.790 224 A CB 0.460 19.422 19.000 -0.064 0.000 1.206 224 A HN 1.632 nan 8.150 nan 0.000 0.470 225 F N 0.413 120.259 119.950 -0.173 0.000 2.711 225 F HA 0.824 5.352 4.527 0.002 0.000 0.313 225 F C -1.655 173.961 175.800 -0.307 0.000 1.141 225 F CA -1.485 56.297 58.000 -0.364 0.000 0.941 225 F CB 1.370 40.053 39.000 -0.529 0.000 1.349 225 F HN 0.554 nan 8.300 nan 0.000 0.464 226 L N 1.933 123.035 121.223 -0.201 0.000 2.408 226 L HA 0.777 5.118 4.340 0.001 0.000 0.268 226 L C -1.342 175.549 176.870 0.034 0.000 0.986 226 L CA -0.186 54.468 54.840 -0.309 0.000 0.820 226 L CB 2.104 43.842 42.059 -0.535 0.000 1.303 226 L HN 0.931 nan 8.230 nan 0.000 0.411 227 E N 3.081 123.371 120.200 0.150 0.000 2.413 227 E HA 0.857 5.208 4.350 0.001 0.000 0.277 227 E C -1.375 175.317 176.600 0.153 0.000 0.958 227 E CA -1.217 55.330 56.400 0.245 0.000 0.779 227 E CB 2.308 32.270 29.700 0.438 0.000 1.278 227 E HN 0.460 nan 8.360 nan 0.000 0.456 228 R N 0.562 121.124 120.500 0.103 0.000 2.712 228 R HA 0.221 4.562 4.340 0.001 0.000 0.272 228 R C -1.965 174.356 176.300 0.035 0.000 1.032 228 R CA -0.521 55.619 56.100 0.067 0.000 0.874 228 R CB 1.540 31.872 30.300 0.052 0.000 1.256 228 R HN 0.796 nan 8.270 nan 0.000 0.468 229 Q N 1.585 121.395 119.800 0.016 0.000 2.377 229 Q HA 0.555 4.896 4.340 0.001 0.000 0.271 229 Q C -1.017 174.986 176.000 0.004 0.000 1.077 229 Q CA -1.000 54.804 55.803 0.002 0.000 0.820 229 Q CB 2.667 31.395 28.738 -0.017 0.000 1.347 229 Q HN 0.535 nan 8.270 nan 0.000 0.444 230 Q N 0.981 120.782 119.800 0.002 0.000 2.274 230 Q HA 0.208 4.549 4.340 0.001 0.000 0.260 230 Q C -1.105 174.892 176.000 -0.006 0.000 0.974 230 Q CA -0.808 54.995 55.803 0.001 0.000 0.876 230 Q CB 1.765 30.505 28.738 0.003 0.000 1.297 230 Q HN 0.592 nan 8.270 nan 0.000 0.446 231 D N 2.745 123.140 120.400 -0.008 0.000 2.525 231 D HA 0.052 4.693 4.640 0.001 0.000 0.235 231 D C -2.122 174.170 176.300 -0.013 0.000 1.137 231 D CA -0.679 53.313 54.000 -0.014 0.000 0.868 231 D CB 0.806 41.598 40.800 -0.013 0.000 1.180 231 D HN 0.228 nan 8.370 nan 0.000 0.465 232 P HA 0.242 nan 4.420 nan 0.000 0.306 232 P C -0.663 176.621 177.300 -0.027 0.000 1.309 232 P CA -0.594 62.490 63.100 -0.027 0.000 0.759 232 P CB 0.473 32.153 31.700 -0.033 0.000 1.314 233 D N -1.651 118.724 120.400 -0.041 0.000 2.387 233 D HA 0.332 4.972 4.640 0.001 0.000 0.255 233 D C -0.814 175.476 176.300 -0.018 0.000 1.081 233 D CA -0.201 53.778 54.000 -0.036 0.000 0.994 233 D CB 1.186 41.945 40.800 -0.067 0.000 1.127 233 D HN 0.210 nan 8.370 nan 0.000 0.513 234 T N -0.645 113.919 114.554 0.016 0.000 2.881 234 T HA 0.510 4.861 4.350 0.001 0.000 0.290 234 T C -1.660 173.129 174.700 0.148 0.000 1.000 234 T CA -0.839 61.297 62.100 0.060 0.000 0.978 234 T CB 0.449 69.340 68.868 0.038 0.000 0.997 234 T HN 0.499 nan 8.240 nan 0.000 0.443 235 Y N 4.306 124.578 120.300 -0.047 0.000 2.298 235 Y HA 0.487 5.037 4.550 0.001 0.000 0.322 235 Y C -1.016 174.844 175.900 -0.067 0.000 1.138 235 Y CA -1.053 57.016 58.100 -0.053 0.000 1.127 235 Y CB 1.054 39.476 38.460 -0.063 0.000 1.178 235 Y HN 0.614 nan 8.280 nan 0.000 0.428 236 N N 4.611 123.181 118.700 -0.217 0.000 2.488 236 N HA 0.142 4.883 4.740 0.001 0.000 0.274 236 N C -1.194 174.030 175.510 -0.476 0.000 1.111 236 N CA -0.333 52.537 53.050 -0.300 0.000 0.974 236 N CB 1.023 39.351 38.487 -0.265 0.000 1.089 236 N HN 0.646 nan 8.380 nan 0.000 0.465 237 K N 3.049 123.231 120.400 -0.363 0.000 2.263 237 K HA 0.142 4.463 4.320 0.001 0.000 0.282 237 K C 0.974 177.474 176.600 -0.166 0.000 1.089 237 K CA -0.463 55.652 56.287 -0.286 0.000 0.907 237 K CB 0.251 32.669 32.500 -0.137 0.000 1.148 237 K HN 0.488 nan 8.250 nan 0.000 0.470 238 H N 2.075 121.111 119.070 -0.056 0.000 2.293 238 H HA -0.050 4.507 4.556 0.002 0.000 0.300 238 H C 0.337 175.657 175.328 -0.012 0.000 1.082 238 H CA 1.295 57.327 56.048 -0.026 0.000 1.308 238 H CB 0.084 29.817 29.762 -0.048 0.000 1.375 238 H HN 0.292 nan 8.280 nan 0.000 0.495 239 L N -1.263 119.995 121.223 0.057 0.000 2.350 239 L HA 0.421 4.762 4.340 0.001 0.000 0.260 239 L C -1.195 175.761 176.870 0.143 0.000 1.015 239 L CA -0.824 53.966 54.840 -0.084 0.000 0.821 239 L CB 2.741 44.361 42.059 -0.731 0.000 1.370 239 L HN -0.115 nan 8.230 nan 0.000 0.416 240 F N 1.389 121.410 119.950 0.117 0.000 2.651 240 F HA 0.629 5.156 4.527 0.001 0.000 0.329 240 F C -1.567 174.402 175.800 0.283 0.000 1.186 240 F CA -0.980 57.144 58.000 0.207 0.000 1.046 240 F CB 1.630 40.721 39.000 0.151 0.000 1.296 240 F HN 0.047 nan 8.300 nan 0.000 0.497 241 V N 5.790 126.192 119.914 0.814 0.000 2.540 241 V HA 0.393 4.514 4.120 0.001 0.000 0.302 241 V C -0.840 175.528 176.094 0.456 0.000 1.035 241 V CA -0.608 61.890 62.300 0.329 0.000 0.873 241 V CB 2.029 33.899 31.823 0.079 0.000 0.992 241 V HN 0.797 nan 8.190 nan 0.000 0.428 242 H N 4.723 123.866 119.070 0.122 0.000 2.569 242 H HA 0.501 5.058 4.556 0.001 0.000 0.247 242 H C -0.519 174.847 175.328 0.064 0.000 1.346 242 H CA -0.728 55.387 56.048 0.111 0.000 1.502 242 H CB 0.698 30.451 29.762 -0.014 0.000 1.512 242 H HN 0.600 nan 8.280 nan 0.000 0.502 243 I N 2.956 123.677 120.570 0.252 0.000 2.587 243 I HA -0.009 4.162 4.170 0.001 0.000 0.284 243 I C 0.485 176.708 176.117 0.176 0.000 1.134 243 I CA 0.654 62.076 61.300 0.204 0.000 1.410 243 I CB 0.820 39.011 38.000 0.319 0.000 1.392 243 I HN 0.386 nan 8.210 nan 0.000 0.545 244 S N 5.552 121.320 115.700 0.114 0.000 2.661 244 S HA 0.476 4.947 4.470 0.001 0.000 0.285 244 S C -0.486 174.206 174.600 0.152 0.000 1.138 244 S CA -0.869 57.411 58.200 0.134 0.000 0.855 244 S CB 1.677 64.851 63.200 -0.043 0.000 1.136 244 S HN 0.475 nan 8.310 nan 0.000 0.484 253 P HA 0.266 nan 4.420 nan 0.000 0.272 253 P C -0.961 176.455 177.300 0.192 0.000 1.254 253 P CA -0.003 63.173 63.100 0.126 0.000 0.795 253 P CB 0.463 32.200 31.700 0.063 0.000 1.022 254 Y N -1.360 118.954 120.300 0.023 0.000 2.499 254 Y HA 0.381 4.932 4.550 0.001 0.000 0.347 254 Y C 0.079 176.010 175.900 0.052 0.000 0.987 254 Y CA -1.097 57.023 58.100 0.033 0.000 1.044 254 Y CB 1.434 39.914 38.460 0.033 0.000 1.245 254 Y HN 0.099 nan 8.280 nan 0.000 0.461 255 L N 3.314 124.636 121.223 0.164 0.000 2.456 255 L HA 0.124 4.465 4.340 0.001 0.000 0.272 255 L C 0.093 177.084 176.870 0.202 0.000 1.189 255 L CA 0.017 54.950 54.840 0.155 0.000 0.846 255 L CB 0.235 42.388 42.059 0.156 0.000 1.111 255 L HN 0.586 nan 8.230 nan 0.000 0.475 256 E N 0.842 121.156 120.200 0.190 0.000 2.392 256 E HA 0.181 4.532 4.350 0.001 0.000 0.259 256 E C -0.145 176.633 176.600 0.296 0.000 1.108 256 E CA -0.226 56.313 56.400 0.231 0.000 0.916 256 E CB 0.823 30.674 29.700 0.251 0.000 0.989 256 E HN 0.633 nan 8.360 nan 0.000 0.432 257 T N -1.824 112.848 114.554 0.198 0.000 2.823 257 T HA 0.511 4.862 4.350 0.001 0.000 0.279 257 T C -0.375 174.338 174.700 0.022 0.000 0.998 257 T CA -0.905 61.270 62.100 0.124 0.000 0.994 257 T CB 1.107 70.014 68.868 0.066 0.000 0.960 257 T HN 0.118 nan 8.240 nan 0.000 0.448 258 V N 2.808 122.684 119.914 -0.063 0.000 2.547 258 V HA 0.367 4.488 4.120 0.001 0.000 0.299 258 V C 0.161 176.133 176.094 -0.203 0.000 1.040 258 V CA -0.847 61.332 62.300 -0.203 0.000 0.913 258 V CB 1.666 33.288 31.823 -0.337 0.000 0.992 258 V HN 1.034 nan 8.190 nan 0.000 0.449 259 D N 3.325 123.599 120.400 -0.210 0.000 2.359 259 D HA 0.046 4.687 4.640 0.001 0.000 0.250 259 D C 1.085 177.167 176.300 -0.363 0.000 1.264 259 D CA 0.026 53.883 54.000 -0.240 0.000 0.911 259 D CB 0.758 41.451 40.800 -0.179 0.000 1.056 259 D HN 0.505 nan 8.370 nan 0.000 0.499 260 I N 4.952 125.216 120.570 -0.510 0.000 2.147 260 I HA -0.389 3.781 4.170 0.001 0.000 0.245 260 I C 2.236 177.794 176.117 -0.933 0.000 1.059 260 I CA 1.557 62.391 61.300 -0.776 0.000 1.320 260 I CB 0.140 37.451 38.000 -1.148 0.000 1.021 260 I HN 0.401 nan 8.210 nan 0.000 0.415 261 R N -0.124 119.939 120.500 -0.728 0.000 2.170 261 R HA -0.196 4.145 4.340 0.001 0.000 0.242 261 R C 1.848 177.959 176.300 -0.315 0.000 1.145 261 R CA 1.166 56.958 56.100 -0.514 0.000 0.984 261 R CB -0.508 29.693 30.300 -0.165 0.000 0.869 261 R HN 0.583 nan 8.270 nan 0.000 0.455 262 Q N -0.164 119.465 119.800 -0.285 0.000 2.444 262 Q HA 0.004 4.344 4.340 0.001 0.000 0.206 262 Q C 0.998 176.917 176.000 -0.134 0.000 0.948 262 Q CA 0.659 56.364 55.803 -0.163 0.000 0.946 262 Q CB 0.465 29.113 28.738 -0.151 0.000 1.027 262 Q HN 0.231 nan 8.270 nan 0.000 0.513 263 I N -1.740 118.708 120.570 -0.203 0.000 4.327 263 I HA -0.015 4.156 4.170 0.001 0.000 0.331 263 I C 0.851 177.039 176.117 0.119 0.000 1.348 263 I CA -0.050 61.217 61.300 -0.055 0.000 1.152 263 I CB 0.278 38.222 38.000 -0.094 0.000 1.151 263 I HN -0.035 nan 8.210 nan 0.000 0.410 264 Y N 1.723 122.060 120.300 0.060 0.000 2.165 264 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 264 Y C 2.240 178.218 175.900 0.131 0.000 1.155 264 Y CA 1.741 59.892 58.100 0.085 0.000 1.164 264 Y CB -0.844 37.626 38.460 0.017 0.000 0.978 264 Y HN 0.363 nan 8.280 nan 0.000 0.513 265 D N -0.713 119.839 120.400 0.253 0.000 2.378 265 D HA -0.112 4.529 4.640 0.001 0.000 0.227 265 D C 1.094 177.452 176.300 0.096 0.000 1.012 265 D CA 0.605 54.695 54.000 0.149 0.000 0.905 265 D CB -0.116 40.744 40.800 0.100 0.000 0.895 265 D HN 0.255 nan 8.370 nan 0.000 0.532 266 K N -0.405 120.059 120.400 0.106 0.000 2.374 266 K HA 0.187 4.507 4.320 0.001 0.000 0.196 266 K C -0.325 176.003 176.600 -0.453 0.000 1.023 266 K CA -0.016 56.181 56.287 -0.150 0.000 1.103 266 K CB 0.494 32.884 32.500 -0.184 0.000 0.848 266 K HN 0.164 nan 8.250 nan 0.000 0.528 267 F N -0.076 119.908 119.950 0.058 0.000 2.664 267 F HA 0.312 4.840 4.527 0.001 0.000 0.317 267 F C -2.321 173.509 175.800 0.050 0.000 1.108 267 F CA -2.651 55.380 58.000 0.052 0.000 0.957 267 F CB 0.998 40.044 39.000 0.077 0.000 1.365 267 F HN -0.283 nan 8.300 nan 0.000 0.475 268 P HA 0.017 nan 4.420 nan 0.000 0.264 268 P C -0.138 177.226 177.300 0.106 0.000 1.179 268 P CA 0.601 63.778 63.100 0.127 0.000 0.763 268 P CB 0.626 32.394 31.700 0.114 0.000 0.806 269 E N 1.484 121.716 120.200 0.053 0.000 2.514 269 E HA 0.062 4.412 4.350 0.001 0.000 0.215 269 E C 0.954 177.537 176.600 -0.028 0.000 0.946 269 E CA 0.279 56.689 56.400 0.016 0.000 1.038 269 E CB 0.387 30.099 29.700 0.020 0.000 1.069 269 E HN 0.327 nan 8.360 nan 0.000 0.503 270 K N -0.485 119.906 120.400 -0.016 0.000 2.544 270 K HA 0.022 4.343 4.320 0.001 0.000 0.213 270 K C 1.446 178.032 176.600 -0.024 0.000 1.392 270 K CA 0.281 56.550 56.287 -0.029 0.000 0.980 270 K CB 0.725 33.212 32.500 -0.022 0.000 1.177 270 K HN -0.179 nan 8.250 nan 0.000 0.570 271 K N -0.751 119.643 120.400 -0.009 0.000 2.703 271 K HA 0.160 4.481 4.320 0.001 0.000 0.196 271 K C 0.078 176.681 176.600 0.005 0.000 1.457 271 K CA 0.827 57.111 56.287 -0.005 0.000 1.115 271 K CB 0.588 33.086 32.500 -0.002 0.000 1.661 271 K HN -0.024 nan 8.250 nan 0.000 0.552 272 G N 0.385 109.194 108.800 0.015 0.000 2.744 272 G HA2 0.622 4.583 3.960 0.001 0.000 0.309 272 G HA3 0.622 4.583 3.960 0.001 0.000 0.309 272 G C -0.689 174.235 174.900 0.040 0.000 1.328 272 G CA -0.312 44.806 45.100 0.029 0.000 1.034 272 G HN 0.451 nan 8.290 nan 0.000 0.518 273 G N 1.130 109.957 108.800 0.045 0.000 2.696 273 G HA2 0.475 4.436 3.960 0.001 0.000 0.295 273 G HA3 0.475 4.436 3.960 0.001 0.000 0.295 273 G C 0.429 175.373 174.900 0.073 0.000 1.398 273 G CA -0.605 44.522 45.100 0.044 0.000 0.920 273 G HN 0.548 nan 8.290 nan 0.000 0.492 274 L N 1.258 122.550 121.223 0.114 0.000 2.012 274 L HA -0.010 4.330 4.340 0.001 0.000 0.210 274 L C 2.756 179.733 176.870 0.178 0.000 1.073 274 L CA 2.687 57.641 54.840 0.191 0.000 0.748 274 L CB -0.416 41.772 42.059 0.215 0.000 0.891 274 L HN 0.754 nan 8.230 nan 0.000 0.431 275 K N -0.415 119.903 120.400 -0.137 0.000 1.987 275 K HA -0.313 4.008 4.320 0.001 0.000 0.216 275 K C 2.180 178.743 176.600 -0.063 0.000 1.051 275 K CA 2.270 58.327 56.287 -0.383 0.000 0.942 275 K CB -0.428 31.531 32.500 -0.901 0.000 0.722 275 K HN 0.519 nan 8.250 nan 0.000 0.444 276 E N 0.399 120.559 120.200 -0.067 0.000 2.070 276 E HA -0.236 4.115 4.350 0.001 0.000 0.197 276 E C 2.154 178.770 176.600 0.027 0.000 1.004 276 E CA 1.580 57.967 56.400 -0.022 0.000 0.805 276 E CB -0.117 29.573 29.700 -0.016 0.000 0.744 276 E HN 0.370 nan 8.360 nan 0.000 0.451 277 L N -0.123 121.160 121.223 0.100 0.000 1.994 277 L HA -0.169 4.172 4.340 0.001 0.000 0.208 277 L C 2.517 179.453 176.870 0.110 0.000 1.071 277 L CA 1.491 56.451 54.840 0.200 0.000 0.745 277 L CB -0.541 41.736 42.059 0.363 0.000 0.892 277 L HN 0.268 nan 8.230 nan 0.000 0.431 278 F N 1.047 120.861 119.950 -0.227 0.000 2.095 278 F HA -0.264 4.263 4.527 0.001 0.000 0.298 278 F C 2.385 177.920 175.800 -0.443 0.000 1.104 278 F CA 1.736 59.234 58.000 -0.837 0.000 1.232 278 F CB -0.073 38.575 39.000 -0.586 0.000 0.987 278 F HN 0.042 nan 8.300 nan 0.000 0.475 279 E N -0.332 119.753 120.200 -0.192 0.000 2.472 279 E HA -0.189 4.162 4.350 0.001 0.000 0.200 279 E C 1.998 178.470 176.600 -0.214 0.000 1.046 279 E CA 0.427 56.694 56.400 -0.223 0.000 0.871 279 E CB -0.015 29.652 29.700 -0.055 0.000 0.806 279 E HN 0.447 nan 8.360 nan 0.000 0.533 280 R N -0.330 120.067 120.500 -0.171 0.000 2.225 280 R HA 0.106 4.447 4.340 0.001 0.000 0.194 280 R C 0.898 177.156 176.300 -0.071 0.000 0.949 280 R CA 0.571 56.617 56.100 -0.090 0.000 1.088 280 R CB 0.450 30.737 30.300 -0.021 0.000 1.106 280 R HN 0.048 nan 8.270 nan 0.000 0.566 281 G N 1.445 110.228 108.800 -0.029 0.000 2.521 281 G HA2 0.450 4.411 3.960 0.001 0.000 0.323 281 G HA3 0.450 4.411 3.960 0.001 0.000 0.323 281 G C -2.559 172.356 174.900 0.024 0.000 1.211 281 G CA -1.392 43.758 45.100 0.084 0.000 0.979 281 G HN 0.076 nan 8.290 nan 0.000 0.490 282 P HA 0.085 nan 4.420 nan 0.000 0.267 282 P C 0.992 178.322 177.300 0.049 0.000 1.205 282 P CA -0.010 63.102 63.100 0.020 0.000 0.765 282 P CB 1.409 33.137 31.700 0.047 0.000 0.828 283 S N 2.846 118.473 115.700 -0.123 0.000 2.370 283 S HA -0.208 4.263 4.470 0.001 0.000 0.226 283 S C 1.379 176.019 174.600 0.066 0.000 1.033 283 S CA 1.302 59.409 58.200 -0.155 0.000 1.011 283 S CB -1.197 61.879 63.200 -0.206 0.000 0.852 283 S HN 0.641 nan 8.310 nan 0.000 0.457 284 N N 2.507 121.227 118.700 0.033 0.000 2.567 284 N HA 0.147 4.888 4.740 0.001 0.000 0.195 284 N C 0.982 176.514 175.510 0.037 0.000 1.242 284 N CA 0.770 53.822 53.050 0.004 0.000 0.884 284 N CB -0.407 38.100 38.487 0.033 0.000 1.007 284 N HN 0.567 nan 8.380 nan 0.000 0.450 285 A N -0.649 122.257 122.820 0.143 0.000 2.220 285 A HA 0.280 4.601 4.320 0.001 0.000 0.211 285 A C -0.060 177.481 177.584 -0.071 0.000 1.176 285 A CA -0.235 51.865 52.037 0.106 0.000 0.834 285 A CB -0.080 18.944 19.000 0.040 0.000 0.868 285 A HN 0.151 nan 8.150 nan 0.000 0.488 286 F N -0.383 119.416 119.950 -0.251 0.000 2.415 286 F HA 0.652 5.180 4.527 0.001 0.000 0.348 286 F C -0.435 175.027 175.800 -0.563 0.000 1.119 286 F CA -0.859 57.018 58.000 -0.206 0.000 1.069 286 F CB 0.886 39.900 39.000 0.023 0.000 1.124 286 F HN 0.020 nan 8.300 nan 0.000 0.472 287 F N 3.019 122.975 119.950 0.011 0.000 2.613 287 F HA 0.609 5.137 4.527 0.002 0.000 0.314 287 F C -0.911 174.799 175.800 -0.149 0.000 1.075 287 F CA -1.023 56.949 58.000 -0.048 0.000 0.945 287 F CB 1.995 40.944 39.000 -0.085 0.000 1.310 287 F HN 0.192 nan 8.300 nan 0.000 0.467 288 L N 2.841 124.119 121.223 0.092 0.000 2.349 288 L HA 0.770 5.111 4.340 0.001 0.000 0.278 288 L C -1.659 175.193 176.870 -0.031 0.000 0.996 288 L CA -0.699 54.110 54.840 -0.051 0.000 0.825 288 L CB 1.427 43.457 42.059 -0.049 0.000 1.243 288 L HN 0.421 nan 8.230 nan 0.000 0.412 289 V N 4.227 123.935 119.914 -0.343 0.000 2.398 289 V HA 0.386 4.507 4.120 0.001 0.000 0.286 289 V C -0.222 175.617 176.094 -0.425 0.000 1.026 289 V CA -0.680 61.356 62.300 -0.440 0.000 0.868 289 V CB 1.661 32.955 31.823 -0.881 0.000 0.982 289 V HN 0.649 nan 8.190 nan 0.000 0.443 290 K N 5.320 125.579 120.400 -0.235 0.000 2.234 290 K HA 0.481 4.802 4.320 0.001 0.000 0.277 290 K C -1.296 175.088 176.600 -0.360 0.000 1.038 290 K CA 0.027 56.127 56.287 -0.311 0.000 0.888 290 K CB 0.439 32.817 32.500 -0.203 0.000 1.091 290 K HN 0.414 nan 8.250 nan 0.000 0.467 291 F N 3.117 122.865 119.950 -0.337 0.000 2.425 291 F HA 0.448 4.975 4.527 0.001 0.000 0.331 291 F C 0.019 175.745 175.800 -0.123 0.000 1.085 291 F CA -0.844 57.097 58.000 -0.098 0.000 1.028 291 F CB 1.181 40.111 39.000 -0.116 0.000 1.177 291 F HN 0.346 nan 8.300 nan 0.000 0.487 292 W N 3.825 125.396 121.300 0.453 0.000 2.394 292 W HA 0.493 5.153 4.660 0.001 0.000 0.312 292 W C -0.385 176.293 176.519 0.264 0.000 0.981 292 W CA -1.025 56.503 57.345 0.304 0.000 1.519 292 W CB 1.049 30.645 29.460 0.228 0.000 1.304 292 W HN 0.466 nan 8.180 nan 0.000 0.412 293 A N 2.212 125.271 122.820 0.398 0.000 2.462 293 A HA 0.066 4.387 4.320 0.001 0.000 0.243 293 A C 0.016 177.739 177.584 0.232 0.000 1.076 293 A CA 0.226 52.431 52.037 0.279 0.000 0.773 293 A CB 0.340 19.475 19.000 0.226 0.000 1.010 293 A HN 0.436 nan 8.150 nan 0.000 0.493 294 D N 2.271 122.793 120.400 0.204 0.000 2.443 294 D HA 0.350 4.991 4.640 0.001 0.000 0.221 294 D C 0.412 176.815 176.300 0.171 0.000 1.097 294 D CA -0.149 53.945 54.000 0.157 0.000 0.865 294 D CB 0.289 41.169 40.800 0.133 0.000 1.034 294 D HN 0.380 nan 8.370 nan 0.000 0.511 295 L N 2.795 124.087 121.223 0.115 0.000 2.592 295 L HA 0.129 4.470 4.340 0.001 0.000 0.227 295 L C 1.112 178.016 176.870 0.056 0.000 1.127 295 L CA -0.095 54.805 54.840 0.101 0.000 0.884 295 L CB -0.244 41.811 42.059 -0.007 0.000 1.065 295 L HN 0.264 nan 8.230 nan 0.000 0.457 296 N N 1.364 120.077 118.700 0.022 0.000 2.971 296 N HA -0.011 4.730 4.740 0.001 0.000 0.294 296 N C -0.463 175.059 175.510 0.019 0.000 1.210 296 N CA 0.373 53.407 53.050 -0.026 0.000 1.157 296 N CB -0.034 38.369 38.487 -0.141 0.000 1.450 296 N HN -0.028 nan 8.380 nan 0.000 0.527 297 T N 0.589 115.159 114.554 0.027 0.000 2.900 297 T HA 0.348 4.698 4.350 0.001 0.000 0.295 297 T C 0.283 174.999 174.700 0.026 0.000 1.044 297 T CA -0.808 61.307 62.100 0.025 0.000 0.995 297 T CB 0.539 69.399 68.868 -0.014 0.000 1.072 297 T HN 0.492 nan 8.240 nan 0.000 0.473 298 N N 3.752 122.466 118.700 0.023 0.000 2.200 298 N HA 0.142 4.883 4.740 0.001 0.000 0.224 298 N C 1.243 176.767 175.510 0.024 0.000 1.179 298 N CA -0.117 52.947 53.050 0.023 0.000 0.877 298 N CB 0.063 38.564 38.487 0.022 0.000 1.072 298 N HN 0.584 nan 8.380 nan 0.000 0.519 299 I N 0.278 120.857 120.570 0.015 0.000 2.500 299 I HA -0.091 4.080 4.170 0.001 0.000 0.252 299 I C 1.236 177.368 176.117 0.024 0.000 1.142 299 I CA 1.023 62.327 61.300 0.007 0.000 1.451 299 I CB 0.008 37.993 38.000 -0.025 0.000 1.093 299 I HN -0.047 nan 8.210 nan 0.000 0.430 300 D N 0.645 121.078 120.400 0.056 0.000 2.328 300 D HA -0.085 4.556 4.640 0.001 0.000 0.226 300 D C 1.326 177.699 176.300 0.122 0.000 1.066 300 D CA 0.374 54.453 54.000 0.130 0.000 0.861 300 D CB -0.045 40.934 40.800 0.298 0.000 0.912 300 D HN 0.147 nan 8.370 nan 0.000 0.521 301 D N 0.374 120.818 120.400 0.074 0.000 2.149 301 D HA -0.153 4.488 4.640 0.001 0.000 0.198 301 D C 1.776 178.103 176.300 0.044 0.000 0.990 301 D CA 0.792 54.820 54.000 0.048 0.000 0.839 301 D CB 0.081 40.898 40.800 0.028 0.000 0.948 301 D HN 0.278 nan 8.370 nan 0.000 0.460 302 E N -0.190 120.039 120.200 0.048 0.000 2.153 302 E HA -0.075 4.276 4.350 0.001 0.000 0.194 302 E C 1.864 178.498 176.600 0.056 0.000 0.988 302 E CA 1.106 57.533 56.400 0.045 0.000 0.811 302 E CB -0.358 29.368 29.700 0.043 0.000 0.746 302 E HN 0.385 nan 8.360 nan 0.000 0.466 303 G N 0.886 109.736 108.800 0.083 0.000 2.184 303 G HA2 -0.321 3.640 3.960 0.001 0.000 0.264 303 G HA3 -0.321 3.640 3.960 0.001 0.000 0.264 303 G C 0.757 175.723 174.900 0.109 0.000 0.975 303 G CA 0.938 46.099 45.100 0.101 0.000 0.642 303 G HN 0.392 nan 8.290 nan 0.000 0.536 304 S N -0.686 115.070 115.700 0.093 0.000 2.484 304 S HA 0.802 5.273 4.470 0.001 0.000 0.242 304 S C 0.556 175.217 174.600 0.102 0.000 1.158 304 S CA 0.674 58.929 58.200 0.092 0.000 1.162 304 S CB 0.949 64.187 63.200 0.065 0.000 0.850 304 S HN 1.689 nan 8.310 nan 0.000 0.477 305 A N 1.347 124.239 122.820 0.119 0.000 2.269 305 A HA 0.817 5.138 4.320 0.001 0.000 0.327 305 A C -0.898 176.776 177.584 0.151 0.000 1.112 305 A CA -0.873 51.211 52.037 0.078 0.000 0.865 305 A CB 0.738 19.707 19.000 -0.051 0.000 1.227 305 A HN 0.662 nan 8.150 nan 0.000 0.498 306 F N 0.508 120.428 119.950 -0.051 0.000 2.426 306 F HA 0.627 5.155 4.527 0.001 0.000 0.348 306 F C -1.432 174.278 175.800 -0.150 0.000 1.124 306 F CA -0.516 57.478 58.000 -0.011 0.000 1.008 306 F CB 0.956 39.988 39.000 0.054 0.000 1.139 306 F HN 0.491 nan 8.300 nan 0.000 0.452 307 Y N 4.344 124.117 120.300 -0.877 0.000 2.335 307 Y HA 0.633 5.184 4.550 0.002 0.000 0.339 307 Y C 0.517 175.559 175.900 -1.431 0.000 0.987 307 Y CA -0.565 56.997 58.100 -0.896 0.000 1.140 307 Y CB 1.704 39.870 38.460 -0.490 0.000 1.173 307 Y HN 0.746 nan 8.280 nan 0.000 0.486 308 G N 1.528 109.491 108.800 -1.395 0.000 2.696 308 G HA2 0.541 4.502 3.960 0.001 0.000 0.295 308 G HA3 0.541 4.502 3.960 0.001 0.000 0.295 308 G C -2.129 172.119 174.900 -1.086 0.000 1.398 308 G CA -0.747 43.630 45.100 -1.204 0.000 0.920 308 G HN 0.535 nan 8.290 nan 0.000 0.492 309 V N 0.127 119.770 119.914 -0.452 0.000 2.769 309 V HA 0.899 5.020 4.120 0.001 0.000 0.312 309 V C -0.525 175.515 176.094 -0.089 0.000 1.061 309 V CA -0.436 61.687 62.300 -0.294 0.000 0.931 309 V CB 2.228 33.879 31.823 -0.287 0.000 1.010 309 V HN 0.889 nan 8.190 nan 0.000 0.433 310 S N 3.367 118.994 115.700 -0.121 0.000 2.540 310 S HA 0.821 5.292 4.470 0.001 0.000 0.275 310 S C -0.952 173.535 174.600 -0.189 0.000 1.123 310 S CA -0.470 57.699 58.200 -0.051 0.000 0.907 310 S CB 1.919 65.148 63.200 0.048 0.000 1.081 310 S HN 1.242 nan 8.310 nan 0.000 0.476 311 S N 2.277 117.934 115.700 -0.071 0.000 2.564 311 S HA 0.736 5.207 4.470 0.001 0.000 0.274 311 S C -1.569 172.934 174.600 -0.161 0.000 1.124 311 S CA -0.972 57.147 58.200 -0.135 0.000 0.869 311 S CB 1.583 64.768 63.200 -0.025 0.000 1.105 311 S HN 0.606 nan 8.310 nan 0.000 0.472 312 Q N 0.592 120.175 119.800 -0.362 0.000 2.365 312 Q HA 0.685 5.025 4.340 0.001 0.000 0.269 312 Q C -1.763 173.930 176.000 -0.511 0.000 1.061 312 Q CA -0.591 55.055 55.803 -0.263 0.000 0.816 312 Q CB 2.120 30.768 28.738 -0.150 0.000 1.325 312 Q HN 0.770 nan 8.270 nan 0.000 0.446 313 Y N -0.592 119.752 120.300 0.073 0.000 2.609 313 Y HA 0.566 5.117 4.550 0.002 0.000 0.342 313 Y C -0.407 175.588 175.900 0.158 0.000 1.058 313 Y CA -0.980 57.162 58.100 0.071 0.000 1.055 313 Y CB 2.190 40.720 38.460 0.118 0.000 1.292 313 Y HN 0.463 nan 8.280 nan 0.000 0.476 314 E N 0.621 121.012 120.200 0.318 0.000 2.340 314 E HA 0.636 4.987 4.350 0.001 0.000 0.273 314 E C -1.762 175.110 176.600 0.453 0.000 0.891 314 E CA -0.549 56.054 56.400 0.338 0.000 0.757 314 E CB 2.404 32.166 29.700 0.103 0.000 1.231 314 E HN 0.524 nan 8.360 nan 0.000 0.439 315 S N 2.580 118.582 115.700 0.504 0.000 2.543 315 S HA 0.390 4.860 4.470 0.001 0.000 0.271 315 S C -2.375 172.502 174.600 0.463 0.000 1.148 315 S CA -1.272 57.203 58.200 0.457 0.000 0.914 315 S CB 1.527 65.026 63.200 0.498 0.000 1.096 315 S HN 0.389 nan 8.310 nan 0.000 0.471 316 P HA -0.001 nan 4.420 nan 0.000 0.228 316 P C 0.017 177.583 177.300 0.443 0.000 1.151 316 P CA 0.777 64.084 63.100 0.346 0.000 0.770 316 P CB 0.042 31.878 31.700 0.226 0.000 0.786 317 E N 0.163 120.603 120.200 0.400 0.000 2.248 317 E HA 0.280 4.631 4.350 0.001 0.000 0.267 317 E C -0.657 175.942 176.600 -0.001 0.000 0.877 317 E CA -1.085 55.445 56.400 0.217 0.000 0.759 317 E CB 0.944 30.727 29.700 0.137 0.000 1.182 317 E HN -0.295 nan 8.360 nan 0.000 0.418 318 N N 4.738 123.139 118.700 -0.498 0.000 2.442 318 N HA 0.212 4.953 4.740 0.001 0.000 0.265 318 N C -1.138 174.285 175.510 -0.145 0.000 1.138 318 N CA 0.516 53.146 53.050 -0.700 0.000 0.956 318 N CB 0.295 38.203 38.487 -0.965 0.000 1.067 318 N HN 0.545 nan 8.380 nan 0.000 0.474 319 M N 2.191 121.839 119.600 0.081 0.000 2.716 319 M HA 0.479 4.960 4.480 0.001 0.000 0.278 319 M C -0.749 175.648 176.300 0.162 0.000 1.281 319 M CA -0.843 54.513 55.300 0.093 0.000 0.814 319 M CB 1.703 34.324 32.600 0.034 0.000 1.719 319 M HN 0.174 nan 8.290 nan 0.000 0.457 320 I N 2.668 123.267 120.570 0.048 0.000 2.389 320 I HA 0.492 4.663 4.170 0.001 0.000 0.288 320 I C -0.757 175.272 176.117 -0.147 0.000 0.999 320 I CA -0.731 60.552 61.300 -0.029 0.000 1.129 320 I CB 1.443 39.434 38.000 -0.016 0.000 1.288 320 I HN 0.538 nan 8.210 nan 0.000 0.444 321 I N 2.271 122.696 120.570 -0.242 0.000 2.562 321 I HA 0.624 4.795 4.170 0.001 0.000 0.301 321 I C -0.662 175.310 176.117 -0.242 0.000 1.003 321 I CA -0.347 60.785 61.300 -0.279 0.000 1.127 321 I CB 2.151 39.886 38.000 -0.442 0.000 1.304 321 I HN 0.347 nan 8.210 nan 0.000 0.446 322 T N 4.781 119.223 114.554 -0.186 0.000 2.772 322 T HA 0.266 4.617 4.350 0.001 0.000 0.288 322 T C -0.405 174.220 174.700 -0.125 0.000 0.994 322 T CA -0.379 61.638 62.100 -0.138 0.000 0.951 322 T CB 0.707 69.519 68.868 -0.093 0.000 0.933 322 T HN 0.761 nan 8.240 nan 0.000 0.447 323 C N 4.032 123.270 119.300 -0.104 0.000 2.435 323 C HA 0.752 5.213 4.460 0.001 0.000 0.375 323 C C 0.662 175.642 174.990 -0.017 0.000 1.281 323 C CA -0.324 58.653 59.018 -0.069 0.000 1.963 323 C CB -0.442 27.276 27.740 -0.038 0.000 2.490 323 C HN 0.913 nan 8.230 nan 0.000 0.557 324 S N 4.067 119.767 115.700 -0.001 0.000 2.659 324 S HA 0.598 5.069 4.470 0.001 0.000 0.312 324 S C -0.438 174.193 174.600 0.051 0.000 1.114 324 S CA -0.197 58.014 58.200 0.019 0.000 1.063 324 S CB 1.171 64.375 63.200 0.007 0.000 0.996 324 S HN 1.110 nan 8.310 nan 0.000 0.478 325 T N 3.298 117.888 114.554 0.060 0.000 2.797 325 T HA 0.560 4.910 4.350 0.001 0.000 0.279 325 T C -0.998 173.732 174.700 0.049 0.000 0.991 325 T CA -0.675 61.474 62.100 0.081 0.000 0.979 325 T CB 0.645 69.575 68.868 0.103 0.000 0.943 325 T HN 0.658 nan 8.240 nan 0.000 0.444 326 K N 3.734 124.169 120.400 0.057 0.000 2.358 326 K HA 0.547 4.868 4.320 0.001 0.000 0.260 326 K C -0.928 175.656 176.600 -0.026 0.000 0.956 326 K CA -0.950 55.345 56.287 0.013 0.000 0.834 326 K CB 2.335 34.856 32.500 0.035 0.000 1.102 326 K HN 0.470 nan 8.250 nan 0.000 0.431 327 V N 3.202 123.051 119.914 -0.109 0.000 2.432 327 V HA 0.218 4.339 4.120 0.001 0.000 0.275 327 V C -0.024 175.902 176.094 -0.279 0.000 1.043 327 V CA -0.656 61.505 62.300 -0.232 0.000 0.925 327 V CB 0.782 32.487 31.823 -0.197 0.000 0.985 327 V HN 0.866 nan 8.190 nan 0.000 0.466 328 C N 3.086 122.163 119.300 -0.371 0.000 2.561 328 C HA 0.723 5.183 4.460 0.001 0.000 0.319 328 C C 0.444 175.245 174.990 -0.316 0.000 1.198 328 C CA -0.635 58.216 59.018 -0.278 0.000 1.665 328 C CB 1.693 29.299 27.740 -0.224 0.000 2.258 328 C HN 0.792 nan 8.230 nan 0.000 0.493 329 S N 0.476 116.081 115.700 -0.158 0.000 2.596 329 S HA 0.634 5.105 4.470 0.001 0.000 0.318 329 S C -0.292 174.338 174.600 0.050 0.000 1.097 329 S CA -0.344 57.791 58.200 -0.108 0.000 1.080 329 S CB -0.005 63.246 63.200 0.086 0.000 0.991 329 S HN 0.775 nan 8.310 nan 0.000 0.471 330 F N 2.004 121.912 119.950 -0.069 0.000 2.988 330 F HA -0.279 4.249 4.527 0.002 0.000 0.287 330 F C 1.438 177.197 175.800 -0.068 0.000 0.781 330 F CA 0.922 58.891 58.000 -0.051 0.000 1.221 330 F CB -1.530 37.456 39.000 -0.024 0.000 1.392 330 F HN 0.914 nan 8.300 nan 0.000 0.425 331 G N -1.466 107.328 108.800 -0.011 0.000 2.284 331 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 331 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 331 G C 0.279 175.176 174.900 -0.005 0.000 1.009 331 G CA -0.059 45.022 45.100 -0.032 0.000 0.625 331 G HN 0.272 nan 8.290 nan 0.000 0.501 332 K N 1.541 121.955 120.400 0.023 0.000 2.098 332 K HA 0.482 4.803 4.320 0.001 0.000 0.261 332 K C 0.467 177.049 176.600 -0.031 0.000 0.987 332 K CA -0.475 55.818 56.287 0.011 0.000 0.916 332 K CB 1.297 33.814 32.500 0.029 0.000 1.039 332 K HN 0.719 nan 8.250 nan 0.000 0.455 333 Q N 0.609 120.389 119.800 -0.033 0.000 2.261 333 Q HA 0.205 4.546 4.340 0.001 0.000 0.252 333 Q C -0.352 175.585 176.000 -0.104 0.000 0.915 333 Q CA -0.412 55.351 55.803 -0.068 0.000 0.915 333 Q CB 1.270 29.985 28.738 -0.038 0.000 1.204 333 Q HN 0.313 nan 8.270 nan 0.000 0.421 334 V N 3.289 123.094 119.914 -0.182 0.000 2.788 334 V HA 0.198 4.319 4.120 0.001 0.000 0.241 334 V C 0.234 176.152 176.094 -0.293 0.000 1.083 334 V CA 0.297 62.437 62.300 -0.266 0.000 1.103 334 V CB 1.392 32.955 31.823 -0.433 0.000 0.800 334 V HN 0.676 nan 8.190 nan 0.000 0.476 335 V N -0.255 119.494 119.914 -0.276 0.000 3.178 335 V HA 0.536 4.656 4.120 0.001 0.000 0.302 335 V C -1.903 174.122 176.094 -0.114 0.000 1.262 335 V CA -0.542 61.642 62.300 -0.195 0.000 1.030 335 V CB 2.483 34.163 31.823 -0.239 0.000 1.074 335 V HN 0.495 nan 8.190 nan 0.000 0.438 336 E N 3.452 123.612 120.200 -0.068 0.000 2.244 336 E HA 0.469 4.820 4.350 0.001 0.000 0.260 336 E C -1.224 175.368 176.600 -0.015 0.000 0.884 336 E CA -0.688 55.693 56.400 -0.032 0.000 0.777 336 E CB 1.653 31.341 29.700 -0.020 0.000 1.197 336 E HN 0.618 nan 8.360 nan 0.000 0.416 337 K N 3.393 123.793 120.400 0.001 0.000 2.183 337 K HA 0.433 4.754 4.320 0.001 0.000 0.274 337 K C -1.391 175.220 176.600 0.019 0.000 1.009 337 K CA -0.630 55.664 56.287 0.013 0.000 0.888 337 K CB 1.367 33.880 32.500 0.022 0.000 1.078 337 K HN 0.286 nan 8.250 nan 0.000 0.459 338 V N 4.217 124.141 119.914 0.016 0.000 2.487 338 V HA 0.360 4.481 4.120 0.001 0.000 0.298 338 V C -0.800 175.304 176.094 0.016 0.000 1.028 338 V CA -0.764 61.543 62.300 0.012 0.000 0.860 338 V CB 1.469 33.294 31.823 0.004 0.000 0.991 338 V HN 0.885 nan 8.190 nan 0.000 0.427 339 E N 1.887 122.094 120.200 0.011 0.000 2.336 339 E HA 0.668 5.019 4.350 0.001 0.000 0.267 339 E C -1.103 175.482 176.600 -0.025 0.000 0.906 339 E CA -0.864 55.545 56.400 0.016 0.000 0.781 339 E CB 2.463 32.189 29.700 0.043 0.000 1.261 339 E HN 0.572 nan 8.360 nan 0.000 0.436 340 T N 1.969 116.501 114.554 -0.036 0.000 2.779 340 T HA 0.337 4.688 4.350 0.001 0.000 0.280 340 T C -0.706 173.880 174.700 -0.189 0.000 0.987 340 T CA -0.843 61.165 62.100 -0.154 0.000 0.966 340 T CB 0.969 69.729 68.868 -0.181 0.000 0.933 340 T HN 0.240 nan 8.240 nan 0.000 0.442 341 E N 1.949 122.000 120.200 -0.249 0.000 2.244 341 E HA 0.506 4.857 4.350 0.001 0.000 0.266 341 E C -1.150 175.336 176.600 -0.191 0.000 0.914 341 E CA -0.648 55.694 56.400 -0.096 0.000 0.794 341 E CB 1.842 31.598 29.700 0.093 0.000 1.210 341 E HN 0.555 nan 8.360 nan 0.000 0.414 342 Y N -0.454 119.989 120.300 0.239 0.000 2.562 342 Y HA 0.597 5.148 4.550 0.001 0.000 0.343 342 Y C 0.379 176.365 175.900 0.143 0.000 1.025 342 Y CA -1.146 57.086 58.100 0.221 0.000 1.082 342 Y CB 1.709 40.236 38.460 0.112 0.000 1.264 342 Y HN 0.534 nan 8.280 nan 0.000 0.478 343 A N 2.122 125.051 122.820 0.181 0.000 2.327 343 A HA 0.719 5.040 4.320 0.001 0.000 0.283 343 A C -0.387 177.175 177.584 -0.038 0.000 1.127 343 A CA -0.501 51.368 52.037 -0.279 0.000 0.810 343 A CB 0.512 19.407 19.000 -0.176 0.000 1.066 343 A HN 0.829 nan 8.150 nan 0.000 0.492 344 R N 1.162 121.614 120.500 -0.080 0.000 2.750 344 R HA 0.502 4.843 4.340 0.001 0.000 0.281 344 R C -1.629 174.696 176.300 0.042 0.000 0.972 344 R CA -0.576 55.548 56.100 0.040 0.000 0.912 344 R CB 1.048 31.344 30.300 -0.008 0.000 1.187 344 R HN 0.764 nan 8.270 nan 0.000 0.464 345 Y N 2.851 123.099 120.300 -0.085 0.000 2.316 345 Y HA 0.208 4.759 4.550 0.001 0.000 0.331 345 Y C 0.261 175.955 175.900 -0.343 0.000 1.083 345 Y CA 0.386 58.274 58.100 -0.353 0.000 1.206 345 Y CB 1.477 39.770 38.460 -0.279 0.000 1.195 345 Y HN 0.837 nan 8.280 nan 0.000 0.497 346 E N 2.864 122.378 120.200 -1.143 0.000 2.756 346 E HA 0.026 4.377 4.350 0.001 0.000 0.192 346 E C 0.186 176.133 176.600 -1.088 0.000 1.022 346 E CA 0.402 56.248 56.400 -0.922 0.000 1.224 346 E CB 0.513 29.853 29.700 -0.600 0.000 1.252 346 E HN 0.819 nan 8.360 nan 0.000 0.494 347 N N -0.960 116.955 118.700 -1.309 0.000 2.765 347 N HA 0.102 4.843 4.740 0.001 0.000 0.230 347 N C 0.970 176.202 175.510 -0.463 0.000 1.022 347 N CA 0.968 53.620 53.050 -0.663 0.000 1.106 347 N CB 0.466 38.847 38.487 -0.176 0.000 1.527 347 N HN 0.108 nan 8.380 nan 0.000 0.507 348 G N -0.819 107.863 108.800 -0.198 0.000 3.695 348 G HA2 0.181 4.142 3.960 0.001 0.000 0.277 348 G HA3 0.181 4.142 3.960 0.001 0.000 0.277 348 G C -0.646 174.241 174.900 -0.022 0.000 1.001 348 G CA -0.136 44.968 45.100 0.006 0.000 0.837 348 G HN 0.506 nan 8.290 nan 0.000 0.492 349 H N -2.262 116.577 119.070 -0.384 0.000 2.907 349 H HA 0.744 5.300 4.556 -0.000 0.000 0.361 349 H C -1.743 173.239 175.328 -0.577 0.000 1.194 349 H CA -1.466 54.422 56.048 -0.266 0.000 1.152 349 H CB 1.282 31.029 29.762 -0.024 0.000 1.867 349 H HN -0.029 nan 8.280 nan 0.000 0.561 350 Y N 0.235 120.603 120.300 0.112 0.000 2.352 350 Y HA 0.429 4.981 4.550 0.003 0.000 0.339 350 Y C -0.546 175.299 175.900 -0.091 0.000 0.992 350 Y CA -0.944 57.128 58.100 -0.048 0.000 1.100 350 Y CB 1.663 40.108 38.460 -0.026 0.000 1.192 350 Y HN 0.342 nan 8.280 nan 0.000 0.458 351 L N 4.392 125.535 121.223 -0.133 0.000 2.307 351 L HA 0.505 4.846 4.340 0.001 0.000 0.284 351 L C -1.121 175.593 176.870 -0.260 0.000 1.023 351 L CA -0.728 54.066 54.840 -0.076 0.000 0.810 351 L CB 0.909 42.944 42.059 -0.039 0.000 1.231 351 L HN 0.617 nan 8.230 nan 0.000 0.423 352 Y N 2.700 123.115 120.300 0.192 0.000 2.587 352 Y HA 0.799 5.350 4.550 0.002 0.000 0.337 352 Y C -0.052 175.983 175.900 0.226 0.000 1.065 352 Y CA -1.036 57.184 58.100 0.201 0.000 1.126 352 Y CB 1.670 40.246 38.460 0.193 0.000 1.279 352 Y HN 0.435 nan 8.280 nan 0.000 0.489 353 R N 1.644 122.366 120.500 0.370 0.000 2.579 353 R HA 0.361 4.701 4.340 0.001 0.000 0.260 353 R C -2.434 174.026 176.300 0.266 0.000 1.103 353 R CA -0.490 55.781 56.100 0.285 0.000 0.942 353 R CB 0.434 30.830 30.300 0.159 0.000 1.251 353 R HN 0.848 nan 8.270 nan 0.000 0.450 354 I N 5.018 125.747 120.570 0.265 0.000 2.281 354 I HA 0.233 4.404 4.170 0.001 0.000 0.293 354 I C 1.235 177.481 176.117 0.214 0.000 1.085 354 I CA -0.637 60.794 61.300 0.218 0.000 1.257 354 I CB 0.430 38.549 38.000 0.198 0.000 1.430 354 I HN 0.491 nan 8.210 nan 0.000 0.489 355 H N 6.853 125.988 119.070 0.108 0.000 2.598 355 H HA 0.160 4.717 4.556 0.001 0.000 0.371 355 H C 0.433 175.845 175.328 0.139 0.000 1.468 355 H CA -0.792 55.314 56.048 0.096 0.000 1.454 355 H CB 0.800 30.609 29.762 0.078 0.000 1.579 355 H HN 0.566 nan 8.280 nan 0.000 0.611 356 R N 1.470 121.640 120.500 -0.550 0.000 2.808 356 R HA 0.093 4.433 4.340 0.001 0.000 0.248 356 R C -1.219 175.180 176.300 0.164 0.000 1.539 356 R CA 0.192 56.243 56.100 -0.082 0.000 1.071 356 R CB -0.407 29.815 30.300 -0.130 0.000 1.172 356 R HN 0.476 nan 8.270 nan 0.000 0.579 357 S N 1.335 117.152 115.700 0.195 0.000 2.578 357 S HA 0.599 5.070 4.470 0.001 0.000 0.285 357 S C -3.246 171.428 174.600 0.123 0.000 1.126 357 S CA -1.246 57.105 58.200 0.252 0.000 0.878 357 S CB 2.209 65.517 63.200 0.181 0.000 1.091 357 S HN 0.423 nan 8.310 nan 0.000 0.450 358 P HA 0.547 nan 4.420 nan 0.000 0.327 358 P C -1.488 175.764 177.300 -0.079 0.000 1.559 358 P CA -0.620 62.513 63.100 0.055 0.000 1.277 358 P CB 1.558 33.409 31.700 0.252 0.000 1.665 359 L N 3.686 124.773 121.223 -0.227 0.000 2.462 359 L HA 0.148 4.489 4.340 0.001 0.000 0.272 359 L C 0.603 177.404 176.870 -0.115 0.000 1.166 359 L CA 0.283 55.017 54.840 -0.176 0.000 0.880 359 L CB -0.323 41.599 42.059 -0.229 0.000 1.142 359 L HN 0.596 nan 8.230 nan 0.000 0.473 360 C N 2.350 121.613 119.300 -0.061 0.000 2.657 360 C HA 0.207 4.668 4.460 0.001 0.000 0.404 360 C C 1.677 176.646 174.990 -0.035 0.000 1.291 360 C CA -0.762 58.243 59.018 -0.022 0.000 2.218 360 C CB 0.316 28.065 27.740 0.015 0.000 2.687 360 C HN 1.000 nan 8.230 nan 0.000 0.634 361 E N 0.067 120.261 120.200 -0.010 0.000 2.049 361 E HA -0.263 4.088 4.350 0.001 0.000 0.198 361 E C 1.578 178.165 176.600 -0.020 0.000 1.007 361 E CA 2.248 58.631 56.400 -0.028 0.000 0.809 361 E CB -0.387 29.320 29.700 0.011 0.000 0.749 361 E HN 0.916 nan 8.360 nan 0.000 0.450 362 Y N 0.975 121.237 120.300 -0.064 0.000 2.030 362 Y HA -0.358 4.192 4.550 0.001 0.000 0.272 362 Y C 2.346 178.207 175.900 -0.064 0.000 1.185 362 Y CA 1.998 60.067 58.100 -0.052 0.000 1.120 362 Y CB -0.194 38.239 38.460 -0.046 0.000 0.955 362 Y HN 0.038 nan 8.280 nan 0.000 0.495 363 M N -0.122 119.507 119.600 0.049 0.000 2.108 363 M HA -0.236 4.245 4.480 0.001 0.000 0.261 363 M C 2.244 178.377 176.300 -0.279 0.000 1.066 363 M CA 1.651 56.917 55.300 -0.056 0.000 1.107 363 M CB -1.213 31.370 32.600 -0.028 0.000 1.356 363 M HN 0.434 nan 8.290 nan 0.000 0.406 364 I N -0.053 120.283 120.570 -0.390 0.000 2.163 364 I HA -0.305 3.866 4.170 0.001 0.000 0.240 364 I C 2.032 177.770 176.117 -0.632 0.000 1.081 364 I CA 0.953 61.821 61.300 -0.720 0.000 1.353 364 I CB -0.723 36.824 38.000 -0.756 0.000 1.054 364 I HN 0.303 nan 8.210 nan 0.000 0.407 365 N N 0.955 119.469 118.700 -0.311 0.000 2.192 365 N HA -0.235 4.505 4.740 0.001 0.000 0.188 365 N C 1.827 177.222 175.510 -0.193 0.000 1.013 365 N CA 1.461 54.432 53.050 -0.132 0.000 0.863 365 N CB -0.512 37.925 38.487 -0.084 0.000 0.990 365 N HN 0.261 nan 8.380 nan 0.000 0.430 366 F N 2.524 122.176 119.950 -0.496 0.000 2.102 366 F HA -0.089 4.439 4.527 0.001 0.000 0.298 366 F C 2.195 177.727 175.800 -0.446 0.000 1.105 366 F CA 0.878 58.559 58.000 -0.533 0.000 1.239 366 F CB -0.377 38.206 39.000 -0.695 0.000 0.991 366 F HN -0.121 nan 8.300 nan 0.000 0.474 367 I N -0.040 120.176 120.570 -0.590 0.000 2.151 367 I HA -0.351 3.820 4.170 0.001 0.000 0.243 367 I C 2.553 178.426 176.117 -0.407 0.000 1.080 367 I CA 1.602 62.530 61.300 -0.619 0.000 1.339 367 I CB -1.571 36.071 38.000 -0.597 0.000 1.039 367 I HN 0.230 nan 8.210 nan 0.000 0.409 368 H N 1.788 120.711 119.070 -0.244 0.000 2.253 368 H HA -0.130 4.427 4.556 0.001 0.000 0.296 368 H C 2.268 177.593 175.328 -0.005 0.000 1.074 368 H CA 1.370 57.373 56.048 -0.075 0.000 1.263 368 H CB -0.435 29.279 29.762 -0.080 0.000 1.363 368 H HN 0.276 nan 8.280 nan 0.000 0.489 369 K N 0.516 120.918 120.400 0.002 0.000 2.074 369 K HA -0.135 4.186 4.320 0.001 0.000 0.209 369 K C 2.515 179.046 176.600 -0.114 0.000 1.048 369 K CA 0.655 56.899 56.287 -0.071 0.000 0.926 369 K CB -0.436 31.995 32.500 -0.115 0.000 0.713 369 K HN 0.194 nan 8.250 nan 0.000 0.444 370 L N 1.144 122.175 121.223 -0.321 0.000 1.971 370 L HA -0.197 4.144 4.340 0.001 0.000 0.215 370 L C 2.320 179.064 176.870 -0.209 0.000 1.072 370 L CA 1.456 56.063 54.840 -0.389 0.000 0.758 370 L CB -0.285 41.360 42.059 -0.689 0.000 0.889 370 L HN 0.149 nan 8.230 nan 0.000 0.433 371 K N -0.901 119.404 120.400 -0.159 0.000 2.589 371 K HA -0.070 4.251 4.320 0.001 0.000 0.204 371 K C 1.089 177.588 176.600 -0.169 0.000 1.029 371 K CA 0.203 56.408 56.287 -0.136 0.000 1.177 371 K CB -0.014 32.412 32.500 -0.122 0.000 0.902 371 K HN 0.482 nan 8.250 nan 0.000 0.501 372 H N -0.295 118.713 119.070 -0.102 0.000 2.575 372 H HA 0.130 4.687 4.556 0.001 0.000 0.267 372 H C 0.104 175.380 175.328 -0.087 0.000 0.966 372 H CA 0.002 56.002 56.048 -0.080 0.000 1.165 372 H CB 0.586 30.303 29.762 -0.074 0.000 1.433 372 H HN 0.055 nan 8.280 nan 0.000 0.544 373 L N 2.526 123.731 121.223 -0.029 0.000 2.313 373 L HA 0.122 4.462 4.340 0.001 0.000 0.282 373 L C -1.287 175.526 176.870 -0.095 0.000 1.092 373 L CA -1.596 53.199 54.840 -0.075 0.000 0.831 373 L CB 0.790 42.775 42.059 -0.124 0.000 1.159 373 L HN -0.120 nan 8.230 nan 0.000 0.442 374 P HA -0.120 nan 4.420 nan 0.000 0.220 374 P C -0.145 177.107 177.300 -0.080 0.000 1.144 374 P CA 1.339 64.399 63.100 -0.067 0.000 0.800 374 P CB 0.251 31.925 31.700 -0.042 0.000 0.772 375 E N -1.731 118.378 120.200 -0.152 0.000 2.317 375 E HA 0.205 4.555 4.350 0.001 0.000 0.270 375 E C 0.467 176.950 176.600 -0.195 0.000 0.885 375 E CA -0.694 55.608 56.400 -0.164 0.000 0.760 375 E CB 1.631 31.156 29.700 -0.291 0.000 1.227 375 E HN -0.083 nan 8.360 nan 0.000 0.434 376 K N 0.680 121.037 120.400 -0.071 0.000 2.097 376 K HA -0.135 4.186 4.320 0.001 0.000 0.205 376 K C 1.977 178.568 176.600 -0.014 0.000 1.050 376 K CA 1.350 57.620 56.287 -0.028 0.000 0.938 376 K CB -0.210 32.317 32.500 0.044 0.000 0.718 376 K HN 0.542 nan 8.250 nan 0.000 0.442 377 Y N -0.221 120.098 120.300 0.032 0.000 2.315 377 Y HA -0.161 4.389 4.550 0.001 0.000 0.288 377 Y C 1.854 177.773 175.900 0.033 0.000 1.154 377 Y CA 1.025 59.149 58.100 0.039 0.000 1.229 377 Y CB -0.452 38.029 38.460 0.036 0.000 0.980 377 Y HN -0.076 nan 8.280 nan 0.000 0.540 378 M N -0.088 119.131 119.600 -0.634 0.000 2.200 378 M HA -0.100 4.381 4.480 0.001 0.000 0.265 378 M C 2.210 178.407 176.300 -0.171 0.000 1.066 378 M CA 1.625 56.662 55.300 -0.438 0.000 1.127 378 M CB -0.295 31.991 32.600 -0.524 0.000 1.379 378 M HN 0.404 nan 8.290 nan 0.000 0.420 379 M N 0.472 119.982 119.600 -0.151 0.000 2.080 379 M HA -0.219 4.261 4.480 0.001 0.000 0.260 379 M C 1.669 177.951 176.300 -0.030 0.000 1.068 379 M CA 1.529 56.767 55.300 -0.104 0.000 1.109 379 M CB -0.725 31.813 32.600 -0.102 0.000 1.342 379 M HN 0.265 nan 8.290 nan 0.000 0.405 380 N N 0.062 118.778 118.700 0.027 0.000 2.223 380 N HA -0.094 4.647 4.740 0.001 0.000 0.185 380 N C 1.779 177.336 175.510 0.078 0.000 1.016 380 N CA 1.260 54.358 53.050 0.081 0.000 0.863 380 N CB -0.448 38.115 38.487 0.126 0.000 0.983 380 N HN 0.241 nan 8.380 nan 0.000 0.429 381 S N 0.502 116.243 115.700 0.068 0.000 2.343 381 S HA -0.055 4.416 4.470 0.001 0.000 0.219 381 S C 2.271 176.903 174.600 0.053 0.000 1.033 381 S CA 0.975 59.221 58.200 0.076 0.000 1.014 381 S CB -0.307 62.945 63.200 0.087 0.000 0.915 381 S HN 0.077 nan 8.310 nan 0.000 0.435 382 V N 2.482 122.414 119.914 0.030 0.000 2.282 382 V HA -0.206 3.915 4.120 0.001 0.000 0.249 382 V C 2.184 178.319 176.094 0.069 0.000 1.057 382 V CA 1.670 63.995 62.300 0.042 0.000 1.032 382 V CB -0.863 30.976 31.823 0.027 0.000 0.645 382 V HN 0.428 nan 8.190 nan 0.000 0.447 383 L N -0.416 120.858 121.223 0.084 0.000 2.265 383 L HA -0.170 4.171 4.340 0.001 0.000 0.215 383 L C 2.617 179.576 176.870 0.149 0.000 1.117 383 L CA 1.235 56.171 54.840 0.160 0.000 0.782 383 L CB -0.642 41.512 42.059 0.158 0.000 0.914 383 L HN 0.431 nan 8.230 nan 0.000 0.441 384 E N 0.703 120.950 120.200 0.079 0.000 2.171 384 E HA -0.223 4.128 4.350 0.001 0.000 0.197 384 E C 0.919 177.509 176.600 -0.016 0.000 0.997 384 E CA 1.339 57.766 56.400 0.044 0.000 0.810 384 E CB -0.105 29.618 29.700 0.038 0.000 0.738 384 E HN 0.691 nan 8.360 nan 0.000 0.467 385 N N -0.761 117.881 118.700 -0.097 0.000 2.238 385 N HA 0.065 4.806 4.740 0.001 0.000 0.222 385 N C -0.611 174.737 175.510 -0.270 0.000 1.133 385 N CA -0.435 52.438 53.050 -0.296 0.000 0.854 385 N CB 0.414 38.479 38.487 -0.704 0.000 1.041 385 N HN -0.058 nan 8.380 nan 0.000 0.510 386 F N 2.560 122.376 119.950 -0.223 0.000 2.420 386 F HA 0.381 4.909 4.527 0.001 0.000 0.342 386 F C 0.100 175.854 175.800 -0.078 0.000 1.113 386 F CA -0.323 57.553 58.000 -0.206 0.000 1.059 386 F CB 0.962 39.862 39.000 -0.167 0.000 1.128 386 F HN -0.141 nan 8.300 nan 0.000 0.475 387 T N 4.203 118.356 114.554 -0.669 0.000 2.894 387 T HA 0.728 5.079 4.350 0.001 0.000 0.309 387 T C -0.999 173.497 174.700 -0.341 0.000 1.208 387 T CA -0.798 61.076 62.100 -0.377 0.000 1.016 387 T CB 1.662 70.099 68.868 -0.719 0.000 1.192 387 T HN 0.489 nan 8.240 nan 0.000 0.491 388 I N 1.626 122.308 120.570 0.187 0.000 2.533 388 I HA 0.451 4.622 4.170 0.001 0.000 0.290 388 I C -0.987 175.445 176.117 0.525 0.000 1.056 388 I CA -1.011 60.432 61.300 0.238 0.000 1.057 388 I CB 2.215 40.349 38.000 0.223 0.000 1.240 388 I HN 0.459 nan 8.210 nan 0.000 0.423 389 L N 6.119 127.572 121.223 0.383 0.000 2.305 389 L HA 0.484 4.824 4.340 0.001 0.000 0.284 389 L C -0.782 176.218 176.870 0.217 0.000 1.013 389 L CA -0.328 54.693 54.840 0.302 0.000 0.819 389 L CB 1.716 43.923 42.059 0.247 0.000 1.227 389 L HN 0.673 nan 8.230 nan 0.000 0.417 390 Q N 3.344 123.283 119.800 0.233 0.000 2.322 390 Q HA 0.517 4.858 4.340 0.001 0.000 0.265 390 Q C -1.651 174.394 176.000 0.074 0.000 0.985 390 Q CA -0.571 55.348 55.803 0.193 0.000 0.849 390 Q CB 2.400 31.345 28.738 0.345 0.000 1.274 390 Q HN 0.458 nan 8.270 nan 0.000 0.449 391 V N 4.382 124.312 119.914 0.028 0.000 2.443 391 V HA 0.339 4.460 4.120 0.001 0.000 0.293 391 V C -0.565 175.488 176.094 -0.068 0.000 1.021 391 V CA -0.734 61.539 62.300 -0.044 0.000 0.848 391 V CB 1.831 33.635 31.823 -0.032 0.000 0.998 391 V HN 0.544 nan 8.190 nan 0.000 0.424 392 V N 4.295 124.139 119.914 -0.117 0.000 2.370 392 V HA 0.712 4.833 4.120 0.001 0.000 0.279 392 V C 0.419 176.419 176.094 -0.156 0.000 1.029 392 V CA -0.226 61.974 62.300 -0.167 0.000 0.870 392 V CB 1.501 33.162 31.823 -0.270 0.000 0.984 392 V HN 0.994 nan 8.190 nan 0.000 0.451 393 T N 0.944 115.413 114.554 -0.141 0.000 2.916 393 T HA 0.414 4.765 4.350 0.001 0.000 0.292 393 T C -0.382 174.242 174.700 -0.127 0.000 1.055 393 T CA -0.846 61.186 62.100 -0.113 0.000 1.009 393 T CB 1.922 70.746 68.868 -0.072 0.000 1.118 393 T HN 0.512 nan 8.240 nan 0.000 0.497 394 N N 1.150 119.790 118.700 -0.100 0.000 2.452 394 N HA 0.073 4.814 4.740 0.001 0.000 0.266 394 N C 1.189 176.658 175.510 -0.068 0.000 1.175 394 N CA -0.205 52.791 53.050 -0.091 0.000 0.945 394 N CB 1.124 39.576 38.487 -0.059 0.000 1.063 394 N HN 0.831 nan 8.380 nan 0.000 0.472 395 R N 3.507 123.963 120.500 -0.072 0.000 2.096 395 R HA -0.127 4.214 4.340 0.001 0.000 0.235 395 R C 0.358 176.644 176.300 -0.024 0.000 1.127 395 R CA 1.485 57.555 56.100 -0.050 0.000 0.968 395 R CB 0.141 30.407 30.300 -0.056 0.000 0.861 395 R HN 0.550 nan 8.270 nan 0.000 0.440 396 D N 0.352 120.742 120.400 -0.017 0.000 2.087 396 D HA -0.091 4.550 4.640 0.001 0.000 0.201 396 D C 0.854 177.151 176.300 -0.006 0.000 0.980 396 D CA 1.724 55.722 54.000 -0.004 0.000 0.849 396 D CB -0.721 40.080 40.800 0.003 0.000 1.001 396 D HN 0.369 nan 8.370 nan 0.000 0.452 397 T N -1.328 113.220 114.554 -0.009 0.000 2.813 397 T HA 0.162 4.513 4.350 0.001 0.000 0.297 397 T C 0.542 175.234 174.700 -0.013 0.000 1.036 397 T CA -0.373 61.722 62.100 -0.008 0.000 1.044 397 T CB 1.235 70.099 68.868 -0.007 0.000 0.993 397 T HN -0.213 nan 8.240 nan 0.000 0.535 398 Q N 0.120 119.914 119.800 -0.010 0.000 2.286 398 Q HA 0.253 4.593 4.340 0.001 0.000 0.281 398 Q C 0.060 176.053 176.000 -0.012 0.000 0.897 398 Q CA -0.128 55.667 55.803 -0.013 0.000 1.023 398 Q CB 0.015 28.749 28.738 -0.007 0.000 1.151 398 Q HN 0.796 nan 8.270 nan 0.000 0.445 399 E N -0.290 119.901 120.200 -0.015 0.000 2.338 399 E HA 0.085 4.436 4.350 0.001 0.000 0.272 399 E C -0.720 175.868 176.600 -0.020 0.000 1.029 399 E CA -0.142 56.253 56.400 -0.009 0.000 0.872 399 E CB 0.787 30.483 29.700 -0.007 0.000 1.015 399 E HN 0.076 nan 8.360 nan 0.000 0.417 400 T N 5.838 120.390 114.554 -0.003 0.000 2.761 400 T HA 0.028 4.378 4.350 0.001 0.000 0.287 400 T C 0.929 175.599 174.700 -0.050 0.000 0.931 400 T CA -0.313 61.767 62.100 -0.033 0.000 1.164 400 T CB 0.290 69.159 68.868 0.002 0.000 0.876 400 T HN 0.398 nan 8.240 nan 0.000 0.534 401 L N 4.210 125.382 121.223 -0.085 0.000 2.168 401 L HA 0.408 4.749 4.340 0.001 0.000 0.203 401 L C 0.526 177.365 176.870 -0.053 0.000 1.078 401 L CA 1.350 56.149 54.840 -0.068 0.000 0.780 401 L CB -0.122 41.867 42.059 -0.118 0.000 0.939 401 L HN 0.540 nan 8.230 nan 0.000 0.451 402 L N -1.613 119.544 121.223 -0.111 0.000 2.505 402 L HA 0.331 4.672 4.340 0.001 0.000 0.259 402 L C -1.699 175.040 176.870 -0.218 0.000 0.952 402 L CA -0.530 54.259 54.840 -0.086 0.000 0.840 402 L CB 2.572 44.626 42.059 -0.007 0.000 1.358 402 L HN -0.144 nan 8.230 nan 0.000 0.409 403 C N 5.265 124.358 119.300 -0.346 0.000 2.442 403 C HA 0.652 5.113 4.460 0.001 0.000 0.335 403 C C -0.578 174.287 174.990 -0.208 0.000 1.134 403 C CA -0.382 58.388 59.018 -0.413 0.000 1.344 403 C CB -0.279 26.868 27.740 -0.988 0.000 1.956 403 C HN 0.626 nan 8.230 nan 0.000 0.438 404 I N 5.674 126.185 120.570 -0.098 0.000 2.378 404 I HA 0.625 4.796 4.170 0.001 0.000 0.291 404 I C 0.506 176.482 176.117 -0.235 0.000 0.992 404 I CA -0.253 60.943 61.300 -0.174 0.000 1.154 404 I CB 1.682 39.541 38.000 -0.234 0.000 1.315 404 I HN 0.763 nan 8.210 nan 0.000 0.448 405 A N 6.421 129.023 122.820 -0.364 0.000 2.304 405 A HA 0.751 5.071 4.320 0.001 0.000 0.323 405 A C -1.405 176.040 177.584 -0.232 0.000 1.195 405 A CA -0.314 51.538 52.037 -0.308 0.000 0.826 405 A CB 0.449 19.049 19.000 -0.666 0.000 1.184 405 A HN 0.628 nan 8.150 nan 0.000 0.496 406 Y N 1.280 121.682 120.300 0.169 0.000 2.364 406 Y HA 0.554 5.105 4.550 0.001 0.000 0.340 406 Y C 0.041 175.949 175.900 0.012 0.000 0.975 406 Y CA -0.677 57.403 58.100 -0.034 0.000 1.089 406 Y CB 2.265 40.720 38.460 -0.009 0.000 1.192 406 Y HN 0.426 nan 8.280 nan 0.000 0.454 407 V N 4.308 124.147 119.914 -0.126 0.000 2.823 407 V HA 0.520 4.641 4.120 0.001 0.000 0.312 407 V C -1.040 174.900 176.094 -0.257 0.000 1.072 407 V CA -1.125 61.161 62.300 -0.024 0.000 0.937 407 V CB 1.999 33.812 31.823 -0.017 0.000 1.013 407 V HN 0.519 nan 8.190 nan 0.000 0.430 408 F N 1.891 121.913 119.950 0.120 0.000 2.577 408 F HA 0.755 5.282 4.527 0.001 0.000 0.318 408 F C 0.126 175.932 175.800 0.010 0.000 1.065 408 F CA -0.555 57.527 58.000 0.137 0.000 0.929 408 F CB 2.066 41.237 39.000 0.284 0.000 1.237 408 F HN 0.429 nan 8.300 nan 0.000 0.468 409 E N 0.039 120.329 120.200 0.150 0.000 2.430 409 E HA 0.556 4.907 4.350 0.001 0.000 0.279 409 E C -1.920 174.804 176.600 0.206 0.000 1.003 409 E CA -0.781 55.679 56.400 0.100 0.000 0.801 409 E CB 2.848 32.506 29.700 -0.070 0.000 1.313 409 E HN 0.332 nan 8.360 nan 0.000 0.459 410 V N 2.028 122.072 119.914 0.217 0.000 2.432 410 V HA 0.148 4.269 4.120 0.001 0.000 0.275 410 V C 0.280 176.571 176.094 0.327 0.000 1.043 410 V CA -0.125 62.309 62.300 0.224 0.000 0.925 410 V CB 1.357 33.247 31.823 0.112 0.000 0.985 410 V HN 0.659 nan 8.190 nan 0.000 0.466 411 S N 4.527 120.426 115.700 0.331 0.000 2.575 411 S HA 0.144 4.614 4.470 0.001 0.000 0.295 411 S C 1.353 176.047 174.600 0.157 0.000 1.267 411 S CA 0.102 58.473 58.200 0.284 0.000 1.074 411 S CB 0.901 64.230 63.200 0.215 0.000 0.829 411 S HN 0.998 nan 8.310 nan 0.000 0.497 412 A N 5.145 128.031 122.820 0.110 0.000 2.014 412 A HA 0.167 4.488 4.320 0.001 0.000 0.218 412 A C 1.452 179.053 177.584 0.029 0.000 1.163 412 A CA 0.633 52.711 52.037 0.068 0.000 0.652 412 A CB -0.749 18.282 19.000 0.051 0.000 0.808 412 A HN 0.783 nan 8.150 nan 0.000 0.449 413 S N 0.193 115.902 115.700 0.014 0.000 2.572 413 S HA 0.004 4.475 4.470 0.001 0.000 0.262 413 S C 1.201 175.796 174.600 -0.008 0.000 1.375 413 S CA -0.254 57.950 58.200 0.008 0.000 0.996 413 S CB 0.331 63.541 63.200 0.018 0.000 0.892 413 S HN 0.494 nan 8.310 nan 0.000 0.562 414 E N 0.765 120.958 120.200 -0.010 0.000 2.012 414 E HA -0.105 4.246 4.350 0.001 0.000 0.197 414 E C 0.262 176.696 176.600 -0.276 0.000 1.007 414 E CA 1.672 58.018 56.400 -0.090 0.000 0.816 414 E CB -0.084 29.652 29.700 0.061 0.000 0.762 414 E HN 0.651 nan 8.360 nan 0.000 0.451 415 H N -2.801 116.284 119.070 0.024 0.000 2.906 415 H HA 0.542 5.099 4.556 0.002 0.000 0.337 415 H C -0.322 175.030 175.328 0.039 0.000 1.257 415 H CA -0.074 55.991 56.048 0.029 0.000 1.192 415 H CB 1.943 31.717 29.762 0.020 0.000 1.912 415 H HN 0.277 nan 8.280 nan 0.000 0.573 416 G N -0.538 108.373 108.800 0.185 0.000 2.999 416 G HA2 0.303 4.264 3.960 0.001 0.000 0.686 416 G HA3 0.303 4.264 3.960 0.001 0.000 0.686 416 G C -0.671 174.315 174.900 0.144 0.000 1.057 416 G CA -0.400 44.782 45.100 0.137 0.000 0.784 416 G HN 0.757 nan 8.290 nan 0.000 0.575 417 A N 2.052 124.979 122.820 0.178 0.000 2.294 417 A HA 0.978 5.299 4.320 0.001 0.000 0.330 417 A C 0.207 177.955 177.584 0.272 0.000 1.133 417 A CA -0.162 52.025 52.037 0.251 0.000 0.836 417 A CB 1.596 20.757 19.000 0.269 0.000 1.190 417 A HN 1.101 nan 8.150 nan 0.000 0.492 418 Q N -0.101 119.928 119.800 0.383 0.000 3.022 418 Q HA 0.716 5.057 4.340 0.001 0.000 0.313 418 Q C -0.832 175.580 176.000 0.687 0.000 1.018 418 Q CA -0.656 55.347 55.803 0.335 0.000 0.799 418 Q CB 1.887 30.659 28.738 0.057 0.000 1.498 418 Q HN 0.951 nan 8.270 nan 0.000 0.494 419 H N -1.619 117.768 119.070 0.529 0.000 3.005 419 H HA 0.434 4.991 4.556 0.001 0.000 0.311 419 H C -1.632 173.902 175.328 0.344 0.000 1.366 419 H CA -0.674 55.687 56.048 0.523 0.000 1.210 419 H CB 1.066 31.037 29.762 0.347 0.000 1.894 419 H HN 0.676 nan 8.280 nan 0.000 0.520 420 H N 1.424 120.700 119.070 0.344 0.000 2.690 420 H HA 0.579 5.136 4.556 0.002 0.000 0.368 420 H C -0.862 174.370 175.328 -0.160 0.000 1.150 420 H CA -0.653 55.432 56.048 0.061 0.000 1.174 420 H CB 2.042 31.857 29.762 0.089 0.000 1.684 420 H HN 0.599 nan 8.280 nan 0.000 0.538 421 I N 4.020 124.539 120.570 -0.085 0.000 2.474 421 I HA 0.257 4.428 4.170 0.001 0.000 0.294 421 I C -1.077 174.843 176.117 -0.329 0.000 1.005 421 I CA -0.630 60.584 61.300 -0.143 0.000 1.113 421 I CB 1.444 39.406 38.000 -0.064 0.000 1.289 421 I HN 0.413 nan 8.210 nan 0.000 0.436 422 Y N 3.891 124.286 120.300 0.158 0.000 2.512 422 Y HA 0.528 5.079 4.550 0.002 0.000 0.348 422 Y C -0.166 175.836 175.900 0.171 0.000 0.990 422 Y CA -1.058 57.123 58.100 0.135 0.000 1.033 422 Y CB 1.539 40.010 38.460 0.018 0.000 1.259 422 Y HN 0.323 nan 8.280 nan 0.000 0.461 423 R N 2.384 123.034 120.500 0.250 0.000 2.390 423 R HA 0.449 4.789 4.340 0.001 0.000 0.291 423 R C -1.077 175.199 176.300 -0.039 0.000 1.070 423 R CA -0.566 55.526 56.100 -0.013 0.000 1.014 423 R CB 0.704 30.994 30.300 -0.017 0.000 1.007 423 R HN 0.568 nan 8.270 nan 0.000 0.466 424 L N 3.360 124.503 121.223 -0.134 0.000 2.334 424 L HA 0.491 4.831 4.340 0.001 0.000 0.277 424 L C 0.269 177.051 176.870 -0.146 0.000 1.075 424 L CA -0.576 54.157 54.840 -0.179 0.000 0.804 424 L CB 1.437 43.350 42.059 -0.242 0.000 1.174 424 L HN 0.467 nan 8.230 nan 0.000 0.438 425 V N -0.192 119.593 119.914 -0.214 0.000 3.112 425 V HA 0.724 4.845 4.120 0.001 0.000 0.310 425 V C -0.460 175.574 176.094 -0.099 0.000 1.364 425 V CA -1.067 61.203 62.300 -0.051 0.000 1.058 425 V CB 1.563 33.376 31.823 -0.018 0.000 1.079 425 V HN 0.776 nan 8.190 nan 0.000 0.463 426 K N 0.000 120.425 120.400 0.041 0.000 2.780 426 K HA 0.000 4.321 4.320 0.001 0.000 0.191 426 K CA 0.000 56.299 56.287 0.020 0.000 0.838 426 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543