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_E DATA FIRST_RESID 208 DATA SEQUENCE SMRSIASSKL WMLEFSAFLE RQQDPDTYNK HLFVHISQSS PSYSDPYLET DATA SEQUENCE VDIRQIYDKF PEKKGGLKEL FERGPSNAFF LVKFWADLNT NIDDEGSAFY DATA SEQUENCE GVSSQYESPE NMIITCSTKV CSFGKQVVEK VETEYARYEN GHYLYRIHRS DATA SEQUENCE PLCEYMINFI HKLKHLPEKY MMNSVLENFT ILQVVTNRDT QETLLCIAYV DATA SEQUENCE FEVSASXXXA 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 0.000 174.732 174.600 0.221 0.000 1.055 208 S CA 0.000 58.235 58.200 0.059 0.000 1.107 208 S CB 0.000 63.246 63.200 0.077 0.000 0.593 209 M N 1.827 121.655 119.600 0.380 0.000 2.901 209 M HA -0.242 4.246 4.480 0.012 0.000 0.182 209 M C 1.096 177.625 176.300 0.383 0.000 0.641 209 M CA 1.508 57.101 55.300 0.488 0.000 0.689 209 M CB -1.020 31.825 32.600 0.409 0.000 2.484 209 M HN 0.718 nan 8.290 nan 0.000 0.302 210 R N 0.090 120.673 120.500 0.140 0.000 2.206 210 R HA 0.122 4.469 4.340 0.012 0.000 0.198 210 R C 0.954 177.247 176.300 -0.011 0.000 0.986 210 R CA 1.233 57.320 56.100 -0.022 0.000 1.029 210 R CB 0.547 30.745 30.300 -0.170 0.000 0.966 210 R HN 0.630 nan 8.270 nan 0.000 0.487 211 S N -1.519 114.164 115.700 -0.028 0.000 2.973 211 S HA 0.240 4.717 4.470 0.012 0.000 0.317 211 S C -0.050 174.404 174.600 -0.242 0.000 1.196 211 S CA -0.845 57.310 58.200 -0.075 0.000 0.894 211 S CB 0.519 63.688 63.200 -0.051 0.000 1.292 211 S HN 0.087 nan 8.310 nan 0.000 0.614 212 I N 1.416 121.771 120.570 -0.359 0.000 2.967 212 I HA 0.483 4.661 4.170 0.012 0.000 0.284 212 I C 0.065 175.935 176.117 -0.413 0.000 1.145 212 I CA -0.076 60.690 61.300 -0.890 0.000 1.704 212 I CB -1.161 36.510 38.000 -0.549 0.000 1.385 212 I HN 0.741 nan 8.210 nan 0.000 0.673 213 A N 2.093 124.795 122.820 -0.196 0.000 2.384 213 A HA 0.800 5.127 4.320 0.012 0.000 0.312 213 A C -0.093 177.642 177.584 0.251 0.000 1.113 213 A CA -0.249 51.830 52.037 0.069 0.000 0.779 213 A CB 1.520 20.435 19.000 -0.141 0.000 1.307 213 A HN 0.449 nan 8.150 nan 0.000 0.436 214 S N -0.438 115.395 115.700 0.221 0.000 2.795 214 S HA 0.498 4.975 4.470 0.012 0.000 0.308 214 S C 0.905 175.573 174.600 0.113 0.000 1.098 214 S CA 0.401 58.719 58.200 0.197 0.000 0.934 214 S CB 0.840 64.138 63.200 0.163 0.000 1.300 214 S HN 0.629 nan 8.310 nan 0.000 0.566 215 S N 0.350 116.101 115.700 0.085 0.000 2.447 215 S HA 0.088 4.566 4.470 0.012 0.000 0.233 215 S C 1.219 175.863 174.600 0.072 0.000 1.006 215 S CA 1.004 59.241 58.200 0.062 0.000 0.957 215 S CB -0.379 62.849 63.200 0.046 0.000 0.773 215 S HN 0.658 nan 8.310 nan 0.000 0.507 216 K N -0.656 119.794 120.400 0.082 0.000 2.464 216 K HA 0.380 4.708 4.320 0.012 0.000 0.206 216 K C -0.242 176.427 176.600 0.115 0.000 1.186 216 K CA 0.082 56.423 56.287 0.090 0.000 0.990 216 K CB 0.968 33.502 32.500 0.057 0.000 1.003 216 K HN 0.132 nan 8.250 nan 0.000 0.562 217 L N 0.765 122.066 121.223 0.130 0.000 2.455 217 L HA 0.397 4.745 4.340 0.012 0.000 0.264 217 L C -2.019 175.026 176.870 0.292 0.000 0.968 217 L CA -0.817 54.128 54.840 0.175 0.000 0.827 217 L CB 2.066 44.155 42.059 0.051 0.000 1.317 217 L HN 0.108 nan 8.230 nan 0.000 0.407 218 W N 6.415 127.787 121.300 0.120 0.000 2.471 218 W HA 0.417 5.085 4.660 0.013 0.000 0.318 218 W C -0.687 175.899 176.519 0.110 0.000 1.034 218 W CA -1.474 55.915 57.345 0.074 0.000 1.224 218 W CB 1.534 31.013 29.460 0.031 0.000 1.335 218 W HN 0.422 nan 8.180 nan 0.000 0.452 219 M N 7.756 127.491 119.600 0.225 0.000 2.341 219 M HA 0.092 4.580 4.480 0.012 0.000 0.336 219 M C 0.185 176.220 176.300 -0.441 0.000 1.489 219 M CA 0.256 55.468 55.300 -0.147 0.000 1.278 219 M CB 0.494 33.055 32.600 -0.064 0.000 1.657 219 M HN 0.666 nan 8.290 nan 0.000 0.455 220 L N 2.820 123.630 121.223 -0.687 0.000 2.083 220 L HA -0.002 4.345 4.340 0.012 0.000 0.209 220 L C 0.823 177.438 176.870 -0.424 0.000 1.083 220 L CA 1.259 55.634 54.840 -0.776 0.000 0.752 220 L CB -0.238 41.419 42.059 -0.671 0.000 0.899 220 L HN 0.736 nan 8.230 nan 0.000 0.433 221 E N -1.492 118.504 120.200 -0.341 0.000 2.431 221 E HA 0.262 4.619 4.350 0.012 0.000 0.287 221 E C -1.830 174.685 176.600 -0.142 0.000 1.032 221 E CA -0.572 55.687 56.400 -0.235 0.000 0.839 221 E CB 1.459 31.042 29.700 -0.195 0.000 1.218 221 E HN -0.102 nan 8.360 nan 0.000 0.424 222 F N 3.020 122.808 119.950 -0.270 0.000 2.573 222 F HA 0.641 5.175 4.527 0.012 0.000 0.316 222 F C -1.537 174.235 175.800 -0.047 0.000 1.148 222 F CA -0.310 57.628 58.000 -0.103 0.000 0.940 222 F CB 2.074 41.081 39.000 0.012 0.000 1.214 222 F HN 0.293 nan 8.300 nan 0.000 0.448 223 S N 4.739 120.214 115.700 -0.375 0.000 2.614 223 S HA 0.861 5.339 4.470 0.012 0.000 0.275 223 S C -1.463 173.131 174.600 -0.010 0.000 1.161 223 S CA -0.250 58.004 58.200 0.089 0.000 0.969 223 S CB 1.181 64.593 63.200 0.354 0.000 1.059 223 S HN 1.105 nan 8.310 nan 0.000 0.482 224 A N 4.039 126.952 122.820 0.156 0.000 2.331 224 A HA 0.965 5.292 4.320 0.012 0.000 0.320 224 A C -0.766 176.942 177.584 0.207 0.000 1.138 224 A CA -0.703 51.420 52.037 0.144 0.000 0.790 224 A CB 0.338 19.442 19.000 0.175 0.000 1.206 224 A HN 1.461 nan 8.150 nan 0.000 0.470 225 F N 0.392 120.275 119.950 -0.112 0.000 2.741 225 F HA 0.779 5.315 4.527 0.015 0.000 0.313 225 F C -1.728 173.852 175.800 -0.367 0.000 1.153 225 F CA -1.328 56.454 58.000 -0.365 0.000 0.931 225 F CB 1.363 40.023 39.000 -0.568 0.000 1.335 225 F HN 0.606 nan 8.300 nan 0.000 0.460 226 L N 2.088 123.082 121.223 -0.382 0.000 2.436 226 L HA 0.804 5.152 4.340 0.012 0.000 0.268 226 L C -1.621 175.104 176.870 -0.242 0.000 0.974 226 L CA -0.169 54.387 54.840 -0.473 0.000 0.826 226 L CB 2.238 43.962 42.059 -0.558 0.000 1.291 226 L HN 0.906 nan 8.230 nan 0.000 0.406 227 E N 3.773 123.897 120.200 -0.125 0.000 2.352 227 E HA 0.633 4.991 4.350 0.012 0.000 0.280 227 E C -1.562 175.072 176.600 0.058 0.000 0.930 227 E CA -1.101 55.321 56.400 0.037 0.000 0.765 227 E CB 1.828 31.652 29.700 0.206 0.000 1.219 227 E HN 0.750 nan 8.360 nan 0.000 0.434 228 R N 1.526 122.054 120.500 0.046 0.000 2.892 228 R HA 0.423 4.770 4.340 0.012 0.000 0.265 228 R C -0.687 175.644 176.300 0.051 0.000 1.025 228 R CA -0.979 55.148 56.100 0.045 0.000 0.982 228 R CB 1.613 31.924 30.300 0.018 0.000 1.185 228 R HN 0.555 nan 8.270 nan 0.000 0.484 229 Q N 1.240 121.064 119.800 0.039 0.000 2.293 229 Q HA 0.175 4.523 4.340 0.012 0.000 0.251 229 Q C -0.948 175.065 176.000 0.022 0.000 0.930 229 Q CA -0.045 55.776 55.803 0.030 0.000 0.893 229 Q CB 1.813 30.564 28.738 0.021 0.000 1.215 229 Q HN 0.516 nan 8.270 nan 0.000 0.425 230 Q N 0.563 120.374 119.800 0.018 0.000 2.501 230 Q HA 0.217 4.565 4.340 0.012 0.000 0.288 230 Q C -1.589 174.414 176.000 0.006 0.000 1.051 230 Q CA -0.604 55.205 55.803 0.010 0.000 0.788 230 Q CB 1.749 30.491 28.738 0.007 0.000 1.469 230 Q HN 0.377 nan 8.270 nan 0.000 0.416 231 D N 2.386 122.787 120.400 0.002 0.000 2.639 231 D HA 0.339 4.986 4.640 0.012 0.000 0.233 231 D C -2.267 174.030 176.300 -0.005 0.000 1.161 231 D CA -0.877 53.122 54.000 -0.002 0.000 1.003 231 D CB 0.390 41.189 40.800 -0.002 0.000 1.034 231 D HN 0.217 nan 8.370 nan 0.000 0.514 232 P HA 0.672 nan 4.420 nan 0.000 0.300 232 P C -1.540 175.756 177.300 -0.007 0.000 1.306 232 P CA -0.838 62.258 63.100 -0.007 0.000 1.113 232 P CB 2.446 34.137 31.700 -0.015 0.000 1.615 233 D N -0.930 119.470 120.400 -0.001 0.000 2.712 233 D HA 0.182 4.829 4.640 0.012 0.000 0.231 233 D C -1.638 174.679 176.300 0.028 0.000 1.105 233 D CA -0.080 53.928 54.000 0.013 0.000 0.762 233 D CB 1.501 42.303 40.800 0.003 0.000 2.410 233 D HN 0.282 nan 8.370 nan 0.000 0.467 234 T N 2.826 117.414 114.554 0.056 0.000 2.841 234 T HA 0.547 4.904 4.350 0.012 0.000 0.283 234 T C -1.088 173.700 174.700 0.146 0.000 1.000 234 T CA -0.452 61.692 62.100 0.072 0.000 0.977 234 T CB 1.351 70.240 68.868 0.034 0.000 0.979 234 T HN 0.339 nan 8.240 nan 0.000 0.446 235 Y N 3.204 123.483 120.300 -0.034 0.000 2.294 235 Y HA 0.363 4.921 4.550 0.014 0.000 0.329 235 Y C -0.938 174.925 175.900 -0.061 0.000 1.135 235 Y CA -0.722 57.363 58.100 -0.026 0.000 1.213 235 Y CB 0.815 39.238 38.460 -0.062 0.000 1.141 235 Y HN 0.603 nan 8.280 nan 0.000 0.446 236 N N 5.520 124.166 118.700 -0.090 0.000 2.399 236 N HA 0.353 5.100 4.740 0.012 0.000 0.295 236 N C -1.527 173.817 175.510 -0.276 0.000 1.048 236 N CA -0.512 52.451 53.050 -0.144 0.000 0.886 236 N CB 1.370 39.752 38.487 -0.175 0.000 1.185 236 N HN 0.664 nan 8.380 nan 0.000 0.487 237 K N 3.110 123.395 120.400 -0.192 0.000 2.293 237 K HA 0.241 4.568 4.320 0.012 0.000 0.267 237 K C 0.614 177.126 176.600 -0.147 0.000 1.010 237 K CA -0.784 55.403 56.287 -0.166 0.000 0.875 237 K CB 1.478 33.957 32.500 -0.036 0.000 1.106 237 K HN 0.554 nan 8.250 nan 0.000 0.450 238 H N 1.637 120.743 119.070 0.058 0.000 2.276 238 H HA -0.030 4.533 4.556 0.012 0.000 0.301 238 H C 0.649 176.015 175.328 0.062 0.000 1.073 238 H CA 1.039 57.121 56.048 0.057 0.000 1.311 238 H CB 0.240 30.026 29.762 0.041 0.000 1.379 238 H HN 0.242 nan 8.280 nan 0.000 0.494 239 L N -0.915 120.388 121.223 0.134 0.000 2.279 239 L HA 0.382 4.729 4.340 0.012 0.000 0.262 239 L C -0.775 176.226 176.870 0.220 0.000 1.019 239 L CA -0.929 53.859 54.840 -0.087 0.000 0.823 239 L CB 1.822 43.394 42.059 -0.811 0.000 1.358 239 L HN 0.177 nan 8.230 nan 0.000 0.432 240 F N 0.674 120.684 119.950 0.100 0.000 3.572 240 F HA 0.333 4.867 4.527 0.011 0.000 0.375 240 F C -0.853 175.117 175.800 0.283 0.000 1.152 240 F CA -0.511 57.629 58.000 0.233 0.000 1.445 240 F CB 0.304 39.406 39.000 0.169 0.000 1.917 240 F HN 0.126 nan 8.300 nan 0.000 0.797 241 V N 4.518 124.359 119.914 -0.122 0.000 3.139 241 V HA 0.004 4.131 4.120 0.012 0.000 0.307 241 V C 0.666 176.374 176.094 -0.643 0.000 1.095 241 V CA 0.158 62.211 62.300 -0.412 0.000 1.160 241 V CB 0.290 31.975 31.823 -0.229 0.000 1.003 241 V HN 0.738 nan 8.190 nan 0.000 0.489 242 H N 2.361 121.300 119.070 -0.217 0.000 3.198 242 H HA -0.112 4.452 4.556 0.012 0.000 0.296 242 H C 0.741 175.908 175.328 -0.268 0.000 0.935 242 H CA 0.821 56.832 56.048 -0.062 0.000 1.365 242 H CB -0.096 29.683 29.762 0.029 0.000 1.267 242 H HN 0.538 nan 8.280 nan 0.000 0.572 243 I N 0.092 120.715 120.570 0.089 0.000 3.576 243 I HA -0.030 4.147 4.170 0.012 0.000 0.231 243 I C 0.487 176.613 176.117 0.015 0.000 1.331 243 I CA -0.502 60.850 61.300 0.087 0.000 1.063 243 I CB 0.275 38.440 38.000 0.274 0.000 1.517 243 I HN 0.416 nan 8.210 nan 0.000 0.817 244 S N 1.968 117.640 115.700 -0.047 0.000 3.219 244 S HA -0.056 4.421 4.470 0.012 0.000 0.278 244 S C 0.624 175.220 174.600 -0.006 0.000 1.024 244 S CA 0.065 58.201 58.200 -0.108 0.000 1.528 244 S CB -0.567 62.553 63.200 -0.134 0.000 1.548 244 S HN 0.616 nan 8.310 nan 0.000 0.596 245 Q N 1.760 121.580 119.800 0.034 0.000 2.194 245 Q HA 0.101 4.449 4.340 0.012 0.000 0.214 245 Q C 0.352 176.321 176.000 -0.052 0.000 0.838 245 Q CA -0.007 55.831 55.803 0.059 0.000 0.972 245 Q CB 0.572 29.446 28.738 0.226 0.000 1.131 245 Q HN 0.671 nan 8.270 nan 0.000 0.498 246 S N 0.053 115.733 115.700 -0.033 0.000 2.430 246 S HA 0.318 4.796 4.470 0.012 0.000 0.289 246 S C -0.033 174.622 174.600 0.091 0.000 1.143 246 S CA -0.301 57.898 58.200 -0.002 0.000 1.067 246 S CB 1.099 64.377 63.200 0.131 0.000 0.964 246 S HN 0.091 nan 8.310 nan 0.000 0.485 247 S N 5.621 121.329 115.700 0.013 0.000 2.497 247 S HA 0.473 4.950 4.470 0.012 0.000 0.176 247 S C -2.363 172.207 174.600 -0.051 0.000 1.445 247 S CA -1.417 56.784 58.200 0.003 0.000 1.092 247 S CB -0.423 62.764 63.200 -0.022 0.000 1.216 247 S HN 0.651 nan 8.310 nan 0.000 0.486 248 P HA 0.272 nan 4.420 nan 0.000 0.271 248 P C -0.493 176.719 177.300 -0.147 0.000 1.238 248 P CA 0.024 63.058 63.100 -0.109 0.000 0.794 248 P CB 0.527 32.124 31.700 -0.171 0.000 0.959 249 S N -1.531 114.079 115.700 -0.151 0.000 2.587 249 S HA 0.314 4.792 4.470 0.012 0.000 0.269 249 S C -0.169 174.378 174.600 -0.089 0.000 1.154 249 S CA -0.582 57.490 58.200 -0.213 0.000 0.824 249 S CB 0.281 63.384 63.200 -0.161 0.000 1.118 249 S HN 0.192 nan 8.310 nan 0.000 0.462 250 Y N 1.385 121.618 120.300 -0.111 0.000 2.632 250 Y HA 0.113 4.671 4.550 0.012 0.000 0.301 250 Y C 2.698 178.528 175.900 -0.117 0.000 1.172 250 Y CA 0.394 58.421 58.100 -0.120 0.000 1.328 250 Y CB -0.823 37.583 38.460 -0.090 0.000 1.016 250 Y HN 0.887 nan 8.280 nan 0.000 0.529 251 S N -1.656 114.064 115.700 0.033 0.000 2.456 251 S HA 0.002 4.479 4.470 0.012 0.000 0.224 251 S C 0.514 175.085 174.600 -0.048 0.000 1.035 251 S CA -0.194 58.001 58.200 -0.009 0.000 0.940 251 S CB -0.172 63.019 63.200 -0.015 0.000 0.799 251 S HN 0.114 nan 8.310 nan 0.000 0.508 252 D N 4.167 124.528 120.400 -0.065 0.000 2.406 252 D HA 0.199 4.846 4.640 0.012 0.000 0.234 252 D C -2.206 174.029 176.300 -0.108 0.000 1.196 252 D CA -0.799 53.155 54.000 -0.076 0.000 0.881 252 D CB 0.159 40.910 40.800 -0.083 0.000 1.205 252 D HN 0.311 nan 8.370 nan 0.000 0.453 253 P HA 0.041 nan 4.420 nan 0.000 0.272 253 P C -0.422 176.847 177.300 -0.051 0.000 1.230 253 P CA -0.190 62.891 63.100 -0.032 0.000 0.788 253 P CB 0.301 32.021 31.700 0.032 0.000 0.949 254 Y N 0.161 120.487 120.300 0.044 0.000 2.457 254 Y HA 0.051 4.608 4.550 0.012 0.000 0.341 254 Y C 1.468 177.416 175.900 0.080 0.000 1.240 254 Y CA 0.333 58.469 58.100 0.060 0.000 1.437 254 Y CB -0.151 38.342 38.460 0.055 0.000 1.328 254 Y HN 0.183 nan 8.280 nan 0.000 0.588 255 L N 1.806 123.202 121.223 0.289 0.000 2.479 255 L HA 0.033 4.380 4.340 0.012 0.000 0.270 255 L C 0.586 177.599 176.870 0.240 0.000 1.236 255 L CA 0.021 55.000 54.840 0.233 0.000 0.823 255 L CB 0.241 42.461 42.059 0.267 0.000 1.098 255 L HN 0.629 nan 8.230 nan 0.000 0.500 256 E N 0.130 120.478 120.200 0.248 0.000 2.383 256 E HA 0.100 4.457 4.350 0.012 0.000 0.264 256 E C -0.511 176.266 176.600 0.295 0.000 1.050 256 E CA -0.518 56.042 56.400 0.268 0.000 0.896 256 E CB 0.919 30.815 29.700 0.326 0.000 0.982 256 E HN 0.607 nan 8.360 nan 0.000 0.424 257 T N -0.213 114.443 114.554 0.171 0.000 2.922 257 T HA 0.493 4.850 4.350 0.012 0.000 0.285 257 T C -0.263 174.441 174.700 0.007 0.000 1.005 257 T CA -0.867 61.284 62.100 0.084 0.000 1.061 257 T CB 1.283 70.158 68.868 0.011 0.000 1.007 257 T HN 0.155 nan 8.240 nan 0.000 0.502 258 V N 2.066 121.937 119.914 -0.072 0.000 2.789 258 V HA 0.383 4.511 4.120 0.012 0.000 0.311 258 V C -0.554 175.420 176.094 -0.200 0.000 1.073 258 V CA -0.970 61.214 62.300 -0.194 0.000 0.921 258 V CB 1.975 33.618 31.823 -0.300 0.000 1.009 258 V HN 1.081 nan 8.190 nan 0.000 0.426 259 D N 3.153 123.427 120.400 -0.211 0.000 2.352 259 D HA 0.124 4.771 4.640 0.012 0.000 0.245 259 D C 0.993 177.081 176.300 -0.352 0.000 1.224 259 D CA 0.065 53.924 54.000 -0.235 0.000 0.879 259 D CB 1.090 41.785 40.800 -0.175 0.000 1.057 259 D HN 0.537 nan 8.370 nan 0.000 0.491 260 I N 4.627 124.891 120.570 -0.510 0.000 2.248 260 I HA -0.303 3.874 4.170 0.012 0.000 0.248 260 I C 2.124 177.652 176.117 -0.981 0.000 1.107 260 I CA 1.100 61.921 61.300 -0.798 0.000 1.373 260 I CB 0.171 37.448 38.000 -1.205 0.000 1.055 260 I HN 0.380 nan 8.210 nan 0.000 0.418 261 R N -0.093 119.982 120.500 -0.708 0.000 2.127 261 R HA -0.242 4.105 4.340 0.012 0.000 0.238 261 R C 1.943 178.086 176.300 -0.261 0.000 1.134 261 R CA 1.352 57.196 56.100 -0.428 0.000 0.975 261 R CB -0.509 29.718 30.300 -0.122 0.000 0.865 261 R HN 0.422 nan 8.270 nan 0.000 0.447 262 Q N 0.263 119.910 119.800 -0.256 0.000 2.466 262 Q HA 0.026 4.374 4.340 0.012 0.000 0.210 262 Q C 0.649 176.570 176.000 -0.132 0.000 0.961 262 Q CA 0.694 56.406 55.803 -0.153 0.000 0.953 262 Q CB 0.374 29.024 28.738 -0.146 0.000 1.011 262 Q HN 0.173 nan 8.270 nan 0.000 0.516 263 I N -2.104 118.358 120.570 -0.179 0.000 4.670 263 I HA 0.040 4.218 4.170 0.012 0.000 0.339 263 I C 0.040 176.218 176.117 0.102 0.000 1.310 263 I CA 0.013 61.282 61.300 -0.052 0.000 1.288 263 I CB 0.290 38.260 38.000 -0.051 0.000 1.427 263 I HN 0.074 nan 8.210 nan 0.000 0.494 264 Y N 1.828 122.163 120.300 0.058 0.000 2.207 264 Y HA -0.267 4.290 4.550 0.012 0.000 0.287 264 Y C 2.346 178.304 175.900 0.097 0.000 1.156 264 Y CA 1.797 59.949 58.100 0.087 0.000 1.182 264 Y CB -0.794 37.673 38.460 0.012 0.000 0.979 264 Y HN 0.385 nan 8.280 nan 0.000 0.521 265 D N -0.649 119.866 120.400 0.192 0.000 2.312 265 D HA -0.133 4.514 4.640 0.012 0.000 0.211 265 D C 1.172 177.479 176.300 0.011 0.000 0.964 265 D CA 0.752 54.811 54.000 0.098 0.000 0.877 265 D CB -0.170 40.668 40.800 0.064 0.000 0.924 265 D HN 0.224 nan 8.370 nan 0.000 0.515 266 K N -0.216 120.137 120.400 -0.079 0.000 2.525 266 K HA 0.130 4.457 4.320 0.012 0.000 0.192 266 K C -0.203 175.931 176.600 -0.777 0.000 1.029 266 K CA 0.112 56.144 56.287 -0.425 0.000 1.029 266 K CB 0.027 32.160 32.500 -0.612 0.000 0.814 266 K HN 0.231 nan 8.250 nan 0.000 0.503 267 F N -0.143 119.833 119.950 0.044 0.000 2.664 267 F HA 0.324 4.857 4.527 0.011 0.000 0.317 267 F C -2.307 173.518 175.800 0.042 0.000 1.108 267 F CA -2.936 55.087 58.000 0.038 0.000 0.957 267 F CB 0.906 39.943 39.000 0.060 0.000 1.365 267 F HN -0.304 nan 8.300 nan 0.000 0.475 268 P HA 0.065 nan 4.420 nan 0.000 0.262 268 P C -0.125 177.237 177.300 0.103 0.000 1.182 268 P CA 0.554 63.728 63.100 0.122 0.000 0.761 268 P CB 0.624 32.384 31.700 0.099 0.000 0.795 269 E N 1.718 121.949 120.200 0.052 0.000 2.514 269 E HA 0.037 4.395 4.350 0.012 0.000 0.215 269 E C 0.959 177.537 176.600 -0.037 0.000 0.946 269 E CA 0.307 56.712 56.400 0.008 0.000 1.038 269 E CB 0.464 30.173 29.700 0.015 0.000 1.069 269 E HN 0.343 nan 8.360 nan 0.000 0.503 270 K N -0.058 120.331 120.400 -0.019 0.000 2.324 270 K HA 0.151 4.478 4.320 0.012 0.000 0.222 270 K C 1.915 178.498 176.600 -0.028 0.000 1.107 270 K CA -0.026 56.242 56.287 -0.031 0.000 0.873 270 K CB 0.445 32.933 32.500 -0.021 0.000 1.270 270 K HN -0.239 nan 8.250 nan 0.000 0.456 271 K N 0.016 120.408 120.400 -0.013 0.000 2.141 271 K HA 0.109 4.436 4.320 0.012 0.000 0.202 271 K C 0.999 177.597 176.600 -0.004 0.000 1.045 271 K CA 1.036 57.316 56.287 -0.011 0.000 0.971 271 K CB 0.617 33.114 32.500 -0.006 0.000 0.795 271 K HN 0.250 nan 8.250 nan 0.000 0.459 272 G N 0.998 109.802 108.800 0.006 0.000 4.291 272 G HA2 0.327 4.294 3.960 0.012 0.000 0.304 272 G HA3 0.327 4.294 3.960 0.012 0.000 0.304 272 G C 0.158 175.076 174.900 0.029 0.000 1.264 272 G CA -0.178 44.932 45.100 0.016 0.000 1.039 272 G HN 0.260 nan 8.290 nan 0.000 0.578 273 G N -0.720 108.091 108.800 0.019 0.000 2.522 273 G HA2 0.394 4.362 3.960 0.012 0.000 0.304 273 G HA3 0.394 4.362 3.960 0.012 0.000 0.304 273 G C 0.947 175.881 174.900 0.056 0.000 1.210 273 G CA -0.729 44.389 45.100 0.029 0.000 0.960 273 G HN 0.191 nan 8.290 nan 0.000 0.497 274 L N -0.306 120.974 121.223 0.096 0.000 2.017 274 L HA -0.052 4.295 4.340 0.012 0.000 0.208 274 L C 2.929 179.900 176.870 0.169 0.000 1.073 274 L CA 1.545 56.497 54.840 0.186 0.000 0.745 274 L CB -0.102 42.112 42.059 0.259 0.000 0.894 274 L HN 0.610 nan 8.230 nan 0.000 0.432 275 K N 0.175 120.473 120.400 -0.171 0.000 2.147 275 K HA -0.265 4.063 4.320 0.012 0.000 0.205 275 K C 1.828 178.373 176.600 -0.092 0.000 1.049 275 K CA 1.703 57.740 56.287 -0.416 0.000 0.936 275 K CB -0.052 31.758 32.500 -1.151 0.000 0.722 275 K HN 0.454 nan 8.250 nan 0.000 0.446 276 E N 0.551 120.710 120.200 -0.069 0.000 2.015 276 E HA -0.169 4.188 4.350 0.012 0.000 0.191 276 E C 2.334 178.954 176.600 0.033 0.000 0.991 276 E CA 0.920 57.307 56.400 -0.022 0.000 0.802 276 E CB -0.097 29.593 29.700 -0.016 0.000 0.759 276 E HN 0.238 nan 8.360 nan 0.000 0.447 277 L N 0.237 121.523 121.223 0.104 0.000 2.021 277 L HA -0.244 4.104 4.340 0.012 0.000 0.215 277 L C 2.500 179.461 176.870 0.151 0.000 1.074 277 L CA 1.914 56.884 54.840 0.216 0.000 0.760 277 L CB -0.460 41.817 42.059 0.364 0.000 0.889 277 L HN 0.268 nan 8.230 nan 0.000 0.433 278 F N 0.420 120.243 119.950 -0.211 0.000 2.146 278 F HA -0.197 4.337 4.527 0.012 0.000 0.298 278 F C 2.373 177.873 175.800 -0.500 0.000 1.096 278 F CA 1.564 59.037 58.000 -0.878 0.000 1.275 278 F CB -0.086 38.543 39.000 -0.618 0.000 1.008 278 F HN 0.026 nan 8.300 nan 0.000 0.480 279 E N -0.190 119.885 120.200 -0.209 0.000 2.409 279 E HA -0.174 4.183 4.350 0.012 0.000 0.198 279 E C 2.069 178.535 176.600 -0.222 0.000 1.024 279 E CA 0.328 56.590 56.400 -0.229 0.000 0.861 279 E CB -0.024 29.646 29.700 -0.051 0.000 0.788 279 E HN 0.386 nan 8.360 nan 0.000 0.521 280 R N 0.213 120.609 120.500 -0.173 0.000 2.121 280 R HA 0.078 4.425 4.340 0.012 0.000 0.206 280 R C 0.974 177.227 176.300 -0.078 0.000 1.094 280 R CA 0.682 56.726 56.100 -0.094 0.000 1.055 280 R CB 0.155 30.442 30.300 -0.023 0.000 0.964 280 R HN 0.067 nan 8.270 nan 0.000 0.473 281 G N 1.867 110.660 108.800 -0.012 0.000 2.528 281 G HA2 0.380 4.348 3.960 0.012 0.000 0.289 281 G HA3 0.380 4.348 3.960 0.012 0.000 0.289 281 G C -2.491 172.439 174.900 0.050 0.000 1.192 281 G CA -1.120 44.042 45.100 0.105 0.000 0.921 281 G HN 0.138 nan 8.290 nan 0.000 0.512 282 P HA 0.069 nan 4.420 nan 0.000 0.268 282 P C 0.992 178.320 177.300 0.047 0.000 1.204 282 P CA 0.022 63.130 63.100 0.014 0.000 0.768 282 P CB 1.365 33.085 31.700 0.033 0.000 0.842 283 S N 2.265 117.892 115.700 -0.122 0.000 2.423 283 S HA -0.166 4.311 4.470 0.012 0.000 0.231 283 S C 1.285 175.902 174.600 0.029 0.000 1.014 283 S CA 0.855 58.944 58.200 -0.185 0.000 0.965 283 S CB -1.074 61.956 63.200 -0.283 0.000 0.785 283 S HN 0.581 nan 8.310 nan 0.000 0.495 284 N N 2.260 120.969 118.700 0.015 0.000 2.575 284 N HA 0.162 4.909 4.740 0.012 0.000 0.192 284 N C 1.057 176.589 175.510 0.035 0.000 1.200 284 N CA 0.771 53.823 53.050 0.003 0.000 0.897 284 N CB -0.364 38.147 38.487 0.039 0.000 0.990 284 N HN 0.590 nan 8.380 nan 0.000 0.449 285 A N -0.525 122.367 122.820 0.120 0.000 2.220 285 A HA 0.285 4.613 4.320 0.012 0.000 0.211 285 A C -0.068 177.434 177.584 -0.138 0.000 1.176 285 A CA -0.300 51.767 52.037 0.049 0.000 0.834 285 A CB -0.093 18.878 19.000 -0.049 0.000 0.868 285 A HN 0.138 nan 8.150 nan 0.000 0.488 286 F N -0.300 119.489 119.950 -0.268 0.000 2.410 286 F HA 0.635 5.169 4.527 0.013 0.000 0.349 286 F C -0.417 175.024 175.800 -0.598 0.000 1.117 286 F CA -0.795 57.070 58.000 -0.224 0.000 1.104 286 F CB 0.781 39.805 39.000 0.040 0.000 1.122 286 F HN 0.017 nan 8.300 nan 0.000 0.483 287 F N 3.257 123.218 119.950 0.018 0.000 2.588 287 F HA 0.652 5.186 4.527 0.012 0.000 0.314 287 F C -0.937 174.773 175.800 -0.150 0.000 1.069 287 F CA -1.155 56.818 58.000 -0.044 0.000 0.931 287 F CB 1.991 40.944 39.000 -0.079 0.000 1.260 287 F HN 0.177 nan 8.300 nan 0.000 0.465 288 L N 2.707 123.992 121.223 0.104 0.000 2.381 288 L HA 0.841 5.188 4.340 0.012 0.000 0.274 288 L C -1.653 175.222 176.870 0.008 0.000 0.988 288 L CA -0.556 54.264 54.840 -0.034 0.000 0.824 288 L CB 1.770 43.815 42.059 -0.023 0.000 1.263 288 L HN 0.376 nan 8.230 nan 0.000 0.410 289 V N 4.291 124.071 119.914 -0.224 0.000 2.448 289 V HA 0.516 4.644 4.120 0.012 0.000 0.295 289 V C -0.416 175.484 176.094 -0.324 0.000 1.025 289 V CA -0.742 61.373 62.300 -0.309 0.000 0.859 289 V CB 1.648 33.095 31.823 -0.627 0.000 0.988 289 V HN 0.753 nan 8.190 nan 0.000 0.431 290 K N 4.991 125.269 120.400 -0.204 0.000 2.263 290 K HA 0.485 4.812 4.320 0.012 0.000 0.272 290 K C -1.259 175.092 176.600 -0.414 0.000 1.033 290 K CA 0.027 56.116 56.287 -0.330 0.000 0.884 290 K CB 0.380 32.743 32.500 -0.227 0.000 1.107 290 K HN 0.429 nan 8.250 nan 0.000 0.460 291 F N 3.563 123.266 119.950 -0.413 0.000 2.421 291 F HA 0.390 4.924 4.527 0.012 0.000 0.337 291 F C 0.095 175.776 175.800 -0.199 0.000 1.105 291 F CA -0.809 57.090 58.000 -0.168 0.000 1.049 291 F CB 1.029 39.891 39.000 -0.230 0.000 1.139 291 F HN 0.344 nan 8.300 nan 0.000 0.479 292 W N 4.436 125.977 121.300 0.402 0.000 2.309 292 W HA 0.496 5.164 4.660 0.013 0.000 0.332 292 W C -0.243 176.448 176.519 0.286 0.000 0.962 292 W CA -1.015 56.507 57.345 0.295 0.000 1.497 292 W CB 0.860 30.448 29.460 0.215 0.000 1.308 292 W HN 0.459 nan 8.180 nan 0.000 0.384 293 A N 2.408 125.483 122.820 0.425 0.000 2.462 293 A HA 0.061 4.389 4.320 0.012 0.000 0.243 293 A C 0.035 177.777 177.584 0.265 0.000 1.076 293 A CA 0.132 52.366 52.037 0.329 0.000 0.773 293 A CB 0.376 19.563 19.000 0.311 0.000 1.010 293 A HN 0.435 nan 8.150 nan 0.000 0.493 294 D N 2.545 123.081 120.400 0.227 0.000 2.467 294 D HA 0.337 4.985 4.640 0.012 0.000 0.220 294 D C 0.378 176.784 176.300 0.177 0.000 1.103 294 D CA -0.325 53.776 54.000 0.169 0.000 0.886 294 D CB 0.368 41.245 40.800 0.128 0.000 1.025 294 D HN 0.441 nan 8.370 nan 0.000 0.514 295 L N 1.631 122.944 121.223 0.148 0.000 2.848 295 L HA 0.452 4.800 4.340 0.012 0.000 0.240 295 L C 0.588 177.494 176.870 0.061 0.000 1.232 295 L CA -0.617 54.311 54.840 0.147 0.000 1.031 295 L CB -0.464 41.634 42.059 0.065 0.000 1.338 295 L HN 0.024 nan 8.230 nan 0.000 0.509 296 N N 1.744 120.472 118.700 0.047 0.000 3.124 296 N HA 0.114 4.862 4.740 0.012 0.000 0.284 296 N C -0.790 174.721 175.510 0.002 0.000 1.209 296 N CA 0.280 53.339 53.050 0.014 0.000 1.149 296 N CB 0.192 38.689 38.487 0.016 0.000 1.434 296 N HN 0.326 nan 8.380 nan 0.000 0.529 297 T N 1.168 115.720 114.554 -0.004 0.000 3.172 297 T HA 0.279 4.636 4.350 0.012 0.000 0.320 297 T C -1.220 173.464 174.700 -0.027 0.000 1.085 297 T CA -0.925 61.163 62.100 -0.021 0.000 1.052 297 T CB 0.120 68.963 68.868 -0.041 0.000 1.107 297 T HN 0.549 nan 8.240 nan 0.000 0.458 298 N N 4.421 123.103 118.700 -0.030 0.000 2.735 298 N HA 0.206 4.953 4.740 0.012 0.000 0.312 298 N C 0.868 176.366 175.510 -0.020 0.000 1.843 298 N CA -0.411 52.622 53.050 -0.030 0.000 0.945 298 N CB 0.298 38.765 38.487 -0.034 0.000 1.299 298 N HN 0.585 nan 8.380 nan 0.000 0.489 299 I N -3.642 116.910 120.570 -0.031 0.000 3.793 299 I HA 0.248 4.426 4.170 0.012 0.000 0.315 299 I C 0.779 176.882 176.117 -0.024 0.000 1.275 299 I CA 0.497 61.780 61.300 -0.029 0.000 1.214 299 I CB 0.216 38.191 38.000 -0.041 0.000 1.018 299 I HN -0.036 nan 8.210 nan 0.000 0.439 300 D N 1.079 121.474 120.400 -0.008 0.000 2.340 300 D HA 0.025 4.672 4.640 0.012 0.000 0.217 300 D C -0.227 176.135 176.300 0.104 0.000 1.081 300 D CA -0.057 53.980 54.000 0.062 0.000 0.842 300 D CB -0.121 40.781 40.800 0.169 0.000 0.934 300 D HN 0.310 nan 8.370 nan 0.000 0.511 301 D N 1.317 121.753 120.400 0.060 0.000 2.455 301 D HA 0.034 4.682 4.640 0.012 0.000 0.241 301 D C 0.981 177.314 176.300 0.056 0.000 1.138 301 D CA 0.641 54.678 54.000 0.061 0.000 0.877 301 D CB 0.690 41.508 40.800 0.031 0.000 1.187 301 D HN 0.008 nan 8.370 nan 0.000 0.451 302 E N 0.382 120.617 120.200 0.059 0.000 4.223 302 E HA -0.155 4.202 4.350 0.012 0.000 0.379 302 E C 0.881 177.516 176.600 0.058 0.000 0.610 302 E CA 0.831 57.259 56.400 0.048 0.000 1.397 302 E CB -1.849 27.872 29.700 0.035 0.000 1.803 302 E HN 0.874 nan 8.360 nan 0.000 0.385 303 G N 1.299 110.151 108.800 0.087 0.000 2.386 303 G HA2 -0.311 3.656 3.960 0.012 0.000 0.295 303 G HA3 -0.311 3.656 3.960 0.012 0.000 0.295 303 G C 0.387 175.337 174.900 0.083 0.000 0.979 303 G CA 1.410 46.570 45.100 0.101 0.000 1.193 303 G HN 0.606 nan 8.290 nan 0.000 0.508 304 S N -1.419 114.329 115.700 0.080 0.000 2.937 304 S HA 0.703 5.180 4.470 0.012 0.000 0.252 304 S C 1.282 175.924 174.600 0.071 0.000 1.022 304 S CA 1.139 59.378 58.200 0.066 0.000 1.079 304 S CB -0.044 63.184 63.200 0.047 0.000 1.035 304 S HN 1.598 nan 8.310 nan 0.000 0.594 305 A N 1.014 123.876 122.820 0.071 0.000 2.274 305 A HA 0.796 5.123 4.320 0.012 0.000 0.297 305 A C -0.852 176.785 177.584 0.088 0.000 1.191 305 A CA -0.555 51.489 52.037 0.012 0.000 0.889 305 A CB 0.309 19.213 19.000 -0.161 0.000 1.294 305 A HN 0.651 nan 8.150 nan 0.000 0.506 306 F N 0.058 119.913 119.950 -0.159 0.000 2.553 306 F HA 0.606 5.138 4.527 0.008 0.000 0.335 306 F C -1.625 174.005 175.800 -0.283 0.000 1.148 306 F CA -0.600 57.330 58.000 -0.118 0.000 0.963 306 F CB 0.941 39.907 39.000 -0.057 0.000 1.217 306 F HN 0.469 nan 8.300 nan 0.000 0.441 307 Y N 4.146 123.957 120.300 -0.815 0.000 2.308 307 Y HA 0.667 5.225 4.550 0.013 0.000 0.329 307 Y C 0.707 175.736 175.900 -1.453 0.000 1.111 307 Y CA -0.257 57.340 58.100 -0.838 0.000 1.179 307 Y CB 1.699 39.905 38.460 -0.424 0.000 1.201 307 Y HN 0.757 nan 8.280 nan 0.000 0.483 308 G N 0.936 108.933 108.800 -1.339 0.000 2.692 308 G HA2 0.537 4.504 3.960 0.012 0.000 0.291 308 G HA3 0.537 4.504 3.960 0.012 0.000 0.291 308 G C -2.212 172.184 174.900 -0.840 0.000 1.423 308 G CA -0.755 43.662 45.100 -1.138 0.000 0.843 308 G HN 0.574 nan 8.290 nan 0.000 0.486 309 V N -0.119 119.622 119.914 -0.290 0.000 2.709 309 V HA 0.853 4.980 4.120 0.012 0.000 0.308 309 V C -0.707 175.407 176.094 0.032 0.000 1.062 309 V CA -0.445 61.791 62.300 -0.106 0.000 0.901 309 V CB 2.114 33.844 31.823 -0.154 0.000 1.003 309 V HN 0.919 nan 8.190 nan 0.000 0.425 310 S N 4.009 119.733 115.700 0.041 0.000 2.526 310 S HA 0.882 5.359 4.470 0.012 0.000 0.293 310 S C -0.778 173.749 174.600 -0.121 0.000 1.092 310 S CA -0.441 57.800 58.200 0.067 0.000 0.980 310 S CB 1.846 65.164 63.200 0.196 0.000 1.048 310 S HN 1.269 nan 8.310 nan 0.000 0.483 311 S N 1.885 117.569 115.700 -0.025 0.000 2.556 311 S HA 0.724 5.201 4.470 0.012 0.000 0.271 311 S C -1.397 173.150 174.600 -0.089 0.000 1.135 311 S CA -0.952 57.182 58.200 -0.110 0.000 0.858 311 S CB 1.711 64.862 63.200 -0.081 0.000 1.114 311 S HN 0.760 nan 8.310 nan 0.000 0.468 312 Q N 0.802 120.413 119.800 -0.315 0.000 2.496 312 Q HA 0.726 5.073 4.340 0.012 0.000 0.286 312 Q C -1.790 173.864 176.000 -0.577 0.000 1.103 312 Q CA -0.903 54.770 55.803 -0.218 0.000 0.813 312 Q CB 1.532 30.246 28.738 -0.040 0.000 1.444 312 Q HN 0.823 nan 8.270 nan 0.000 0.443 313 Y N -1.193 119.137 120.300 0.049 0.000 2.597 313 Y HA 0.464 5.021 4.550 0.012 0.000 0.340 313 Y C -0.824 175.166 175.900 0.150 0.000 1.097 313 Y CA -0.957 57.177 58.100 0.057 0.000 1.037 313 Y CB 2.605 41.130 38.460 0.109 0.000 1.305 313 Y HN 0.814 nan 8.280 nan 0.000 0.463 314 E N 0.790 121.176 120.200 0.310 0.000 2.312 314 E HA 0.768 5.125 4.350 0.012 0.000 0.267 314 E C -1.593 175.273 176.600 0.442 0.000 0.894 314 E CA -0.669 55.940 56.400 0.349 0.000 0.773 314 E CB 2.242 32.044 29.700 0.171 0.000 1.241 314 E HN 0.500 nan 8.360 nan 0.000 0.432 315 S N 2.400 118.389 115.700 0.480 0.000 2.537 315 S HA 0.412 4.890 4.470 0.012 0.000 0.270 315 S C -2.495 172.359 174.600 0.423 0.000 1.142 315 S CA -1.320 57.140 58.200 0.434 0.000 0.870 315 S CB 1.614 65.118 63.200 0.508 0.000 1.112 315 S HN 0.449 nan 8.310 nan 0.000 0.466 316 P HA 0.189 nan 4.420 nan 0.000 0.231 316 P C -0.339 177.207 177.300 0.409 0.000 1.168 316 P CA 0.620 63.905 63.100 0.309 0.000 0.779 316 P CB 0.203 32.025 31.700 0.202 0.000 0.844 317 E N -0.278 120.143 120.200 0.369 0.000 2.202 317 E HA 0.267 4.625 4.350 0.012 0.000 0.272 317 E C -0.232 176.448 176.600 0.133 0.000 0.951 317 E CA -0.861 55.688 56.400 0.248 0.000 0.813 317 E CB 0.605 30.391 29.700 0.143 0.000 1.151 317 E HN -0.192 nan 8.360 nan 0.000 0.398 318 N N 4.006 122.527 118.700 -0.298 0.000 2.439 318 N HA 0.155 4.902 4.740 0.012 0.000 0.243 318 N C -1.159 174.291 175.510 -0.100 0.000 1.088 318 N CA 0.090 52.808 53.050 -0.553 0.000 0.940 318 N CB 0.130 38.042 38.487 -0.959 0.000 1.180 318 N HN 0.490 nan 8.380 nan 0.000 0.505 319 M N 1.479 121.159 119.600 0.132 0.000 2.788 319 M HA 0.585 5.072 4.480 0.012 0.000 0.291 319 M C -0.453 175.944 176.300 0.162 0.000 1.213 319 M CA -1.045 54.319 55.300 0.106 0.000 0.768 319 M CB 1.601 34.227 32.600 0.043 0.000 1.766 319 M HN -0.036 nan 8.290 nan 0.000 0.460 320 I N 3.154 123.732 120.570 0.013 0.000 2.354 320 I HA 0.436 4.613 4.170 0.012 0.000 0.286 320 I C -0.520 175.483 176.117 -0.190 0.000 1.007 320 I CA -0.711 60.505 61.300 -0.140 0.000 1.167 320 I CB 1.128 39.008 38.000 -0.200 0.000 1.320 320 I HN 0.652 nan 8.210 nan 0.000 0.458 321 I N 2.365 122.793 120.570 -0.238 0.000 2.577 321 I HA 0.570 4.747 4.170 0.012 0.000 0.305 321 I C -0.447 175.533 176.117 -0.229 0.000 0.986 321 I CA -0.319 60.819 61.300 -0.269 0.000 1.189 321 I CB 2.117 39.862 38.000 -0.425 0.000 1.355 321 I HN 0.300 nan 8.210 nan 0.000 0.476 322 T N 5.298 119.744 114.554 -0.180 0.000 2.809 322 T HA 0.260 4.618 4.350 0.012 0.000 0.296 322 T C -0.704 173.926 174.700 -0.117 0.000 1.015 322 T CA -0.277 61.747 62.100 -0.127 0.000 0.954 322 T CB 0.527 69.341 68.868 -0.090 0.000 0.950 322 T HN 0.748 nan 8.240 nan 0.000 0.450 323 C N 4.690 123.934 119.300 -0.094 0.000 2.285 323 C HA 0.778 5.245 4.460 0.012 0.000 0.335 323 C C 0.550 175.537 174.990 -0.006 0.000 1.267 323 C CA -0.468 58.513 59.018 -0.062 0.000 1.762 323 C CB -0.779 26.928 27.740 -0.054 0.000 2.365 323 C HN 0.829 nan 8.230 nan 0.000 0.527 324 S N 4.614 120.316 115.700 0.004 0.000 2.530 324 S HA 0.706 5.183 4.470 0.012 0.000 0.322 324 S C -0.181 174.450 174.600 0.052 0.000 1.085 324 S CA -0.214 58.000 58.200 0.023 0.000 1.096 324 S CB 0.988 64.193 63.200 0.008 0.000 0.988 324 S HN 1.064 nan 8.310 nan 0.000 0.466 325 T N 2.190 116.786 114.554 0.070 0.000 2.855 325 T HA 0.626 4.984 4.350 0.012 0.000 0.281 325 T C -0.870 173.861 174.700 0.053 0.000 1.007 325 T CA -0.832 61.325 62.100 0.096 0.000 1.009 325 T CB 1.144 70.096 68.868 0.140 0.000 0.983 325 T HN 0.608 nan 8.240 nan 0.000 0.455 326 K N 2.288 122.719 120.400 0.053 0.000 2.397 326 K HA 0.593 4.920 4.320 0.012 0.000 0.253 326 K C -1.150 175.422 176.600 -0.048 0.000 0.932 326 K CA -0.960 55.328 56.287 0.001 0.000 0.795 326 K CB 2.571 35.083 32.500 0.021 0.000 1.159 326 K HN 0.501 nan 8.250 nan 0.000 0.424 327 V N 2.946 122.770 119.914 -0.151 0.000 2.407 327 V HA 0.290 4.417 4.120 0.012 0.000 0.278 327 V C -0.253 175.643 176.094 -0.330 0.000 1.037 327 V CA -0.675 61.439 62.300 -0.310 0.000 0.900 327 V CB 0.973 32.588 31.823 -0.346 0.000 0.983 327 V HN 0.852 nan 8.190 nan 0.000 0.459 328 C N 3.082 122.128 119.300 -0.424 0.000 2.563 328 C HA 0.593 5.061 4.460 0.012 0.000 0.314 328 C C 1.393 176.179 174.990 -0.341 0.000 1.199 328 C CA -0.025 58.819 59.018 -0.290 0.000 1.564 328 C CB 1.681 29.302 27.740 -0.198 0.000 2.173 328 C HN 0.988 nan 8.230 nan 0.000 0.485 329 S N 0.501 116.093 115.700 -0.180 0.000 2.599 329 S HA 0.304 4.781 4.470 0.012 0.000 0.236 329 S C 0.138 174.501 174.600 -0.394 0.000 1.077 329 S CA 0.281 58.370 58.200 -0.186 0.000 0.906 329 S CB -0.033 63.191 63.200 0.040 0.000 0.804 329 S HN 0.613 nan 8.310 nan 0.000 0.497 330 F N 1.668 121.599 119.950 -0.033 0.000 2.688 330 F HA 0.584 5.118 4.527 0.011 0.000 0.376 330 F C 1.284 177.047 175.800 -0.061 0.000 1.428 330 F CA -0.066 57.913 58.000 -0.034 0.000 1.156 330 F CB 1.266 40.264 39.000 -0.004 0.000 1.141 330 F HN 0.401 nan 8.300 nan 0.000 0.521 331 G N 0.161 108.934 108.800 -0.045 0.000 2.176 331 G HA2 -0.246 3.721 3.960 0.012 0.000 0.253 331 G HA3 -0.246 3.721 3.960 0.012 0.000 0.253 331 G C 0.251 175.155 174.900 0.006 0.000 0.979 331 G CA -0.333 44.734 45.100 -0.055 0.000 0.641 331 G HN 0.147 nan 8.290 nan 0.000 0.530 332 K N 1.095 121.512 120.400 0.029 0.000 2.211 332 K HA 0.336 4.664 4.320 0.012 0.000 0.275 332 K C 0.462 177.054 176.600 -0.014 0.000 1.024 332 K CA -0.591 55.713 56.287 0.029 0.000 0.887 332 K CB 1.610 34.147 32.500 0.062 0.000 1.084 332 K HN 0.553 nan 8.250 nan 0.000 0.463 333 Q N 2.540 122.329 119.800 -0.017 0.000 2.255 333 Q HA 0.016 4.363 4.340 0.012 0.000 0.280 333 Q C 0.627 176.580 176.000 -0.078 0.000 1.068 333 Q CA -0.061 55.711 55.803 -0.052 0.000 0.911 333 Q CB 0.722 29.444 28.738 -0.027 0.000 1.157 333 Q HN 0.541 nan 8.270 nan 0.000 0.380 334 V N 2.249 122.071 119.914 -0.153 0.000 3.085 334 V HA 0.328 4.456 4.120 0.012 0.000 0.245 334 V C 0.500 176.448 176.094 -0.243 0.000 1.114 334 V CA 0.565 62.747 62.300 -0.197 0.000 1.108 334 V CB 0.863 32.510 31.823 -0.293 0.000 0.798 334 V HN 0.489 nan 8.190 nan 0.000 0.471 335 V N 1.013 120.769 119.914 -0.264 0.000 3.147 335 V HA 0.679 4.807 4.120 0.012 0.000 0.299 335 V C -1.951 174.066 176.094 -0.129 0.000 1.302 335 V CA 0.018 62.201 62.300 -0.195 0.000 1.015 335 V CB 2.304 33.979 31.823 -0.247 0.000 1.086 335 V HN 0.879 nan 8.190 nan 0.000 0.437 336 E N 4.372 124.529 120.200 -0.071 0.000 2.293 336 E HA 0.608 4.966 4.350 0.012 0.000 0.270 336 E C -1.622 174.971 176.600 -0.012 0.000 0.879 336 E CA -0.946 55.434 56.400 -0.034 0.000 0.756 336 E CB 2.418 32.106 29.700 -0.019 0.000 1.208 336 E HN 0.643 nan 8.360 nan 0.000 0.428 337 K N 2.954 123.358 120.400 0.007 0.000 2.323 337 K HA 0.419 4.747 4.320 0.012 0.000 0.259 337 K C -1.569 175.049 176.600 0.029 0.000 0.947 337 K CA -0.871 55.429 56.287 0.022 0.000 0.819 337 K CB 1.861 34.381 32.500 0.033 0.000 1.109 337 K HN 0.477 nan 8.250 nan 0.000 0.429 338 V N 5.259 125.188 119.914 0.026 0.000 2.357 338 V HA 0.322 4.449 4.120 0.012 0.000 0.284 338 V C -0.365 175.746 176.094 0.029 0.000 1.018 338 V CA -0.697 61.616 62.300 0.021 0.000 0.841 338 V CB 1.265 33.096 31.823 0.012 0.000 0.991 338 V HN 0.853 nan 8.190 nan 0.000 0.437 339 E N 2.555 122.772 120.200 0.028 0.000 2.336 339 E HA 0.684 5.041 4.350 0.012 0.000 0.267 339 E C -0.866 175.737 176.600 0.004 0.000 0.906 339 E CA -0.879 55.542 56.400 0.036 0.000 0.781 339 E CB 2.549 32.288 29.700 0.066 0.000 1.261 339 E HN 0.546 nan 8.360 nan 0.000 0.436 340 T N -0.322 114.235 114.554 0.006 0.000 2.807 340 T HA 0.399 4.756 4.350 0.012 0.000 0.279 340 T C -0.646 174.021 174.700 -0.054 0.000 0.993 340 T CA -0.790 61.266 62.100 -0.074 0.000 0.970 340 T CB 1.461 70.252 68.868 -0.128 0.000 0.950 340 T HN 0.369 nan 8.240 nan 0.000 0.441 341 E N 2.836 122.977 120.200 -0.097 0.000 2.221 341 E HA 0.460 4.818 4.350 0.012 0.000 0.268 341 E C -1.031 175.575 176.600 0.009 0.000 0.933 341 E CA -0.518 55.922 56.400 0.067 0.000 0.809 341 E CB 1.860 31.659 29.700 0.165 0.000 1.190 341 E HN 0.768 nan 8.360 nan 0.000 0.406 342 Y N -0.464 119.957 120.300 0.202 0.000 2.675 342 Y HA 0.659 5.216 4.550 0.010 0.000 0.328 342 Y C 0.250 176.161 175.900 0.018 0.000 1.092 342 Y CA -1.290 56.911 58.100 0.168 0.000 1.190 342 Y CB 1.452 39.959 38.460 0.078 0.000 1.350 342 Y HN 0.536 nan 8.280 nan 0.000 0.525 343 A N 1.081 123.922 122.820 0.035 0.000 2.325 343 A HA 0.795 5.123 4.320 0.012 0.000 0.333 343 A C -0.950 176.593 177.584 -0.069 0.000 1.155 343 A CA -0.738 51.080 52.037 -0.365 0.000 0.814 343 A CB 1.143 19.842 19.000 -0.503 0.000 1.206 343 A HN 0.786 nan 8.150 nan 0.000 0.482 344 R N 0.915 121.379 120.500 -0.060 0.000 2.562 344 R HA 0.473 4.820 4.340 0.012 0.000 0.298 344 R C -1.378 174.993 176.300 0.119 0.000 0.961 344 R CA -0.555 55.584 56.100 0.065 0.000 0.881 344 R CB 0.948 31.262 30.300 0.023 0.000 1.159 344 R HN 0.790 nan 8.270 nan 0.000 0.450 345 Y N 2.383 122.708 120.300 0.043 0.000 2.359 345 Y HA 0.214 4.772 4.550 0.012 0.000 0.330 345 Y C -0.256 175.486 175.900 -0.264 0.000 1.143 345 Y CA 0.239 58.239 58.100 -0.168 0.000 1.318 345 Y CB 0.900 39.316 38.460 -0.073 0.000 1.234 345 Y HN 0.759 nan 8.280 nan 0.000 0.522 346 E N 2.748 122.241 120.200 -1.178 0.000 2.390 346 E HA 0.274 4.631 4.350 0.012 0.000 0.249 346 E C -0.989 174.559 176.600 -1.754 0.000 0.981 346 E CA -1.189 54.566 56.400 -1.075 0.000 0.860 346 E CB 0.612 29.817 29.700 -0.824 0.000 1.278 346 E HN 0.775 nan 8.360 nan 0.000 0.416 347 N N 0.930 119.083 118.700 -0.911 0.000 2.423 347 N HA 0.118 4.865 4.740 0.012 0.000 0.275 347 N C 0.657 175.789 175.510 -0.629 0.000 1.283 347 N CA 0.752 53.492 53.050 -0.516 0.000 0.932 347 N CB 0.314 38.674 38.487 -0.211 0.000 1.185 347 N HN 0.821 nan 8.380 nan 0.000 0.483 348 G N 0.604 109.067 108.800 -0.561 0.000 2.189 348 G HA2 -0.306 3.662 3.960 0.012 0.000 0.267 348 G HA3 -0.306 3.662 3.960 0.012 0.000 0.267 348 G C -0.126 174.586 174.900 -0.313 0.000 0.975 348 G CA 1.140 46.089 45.100 -0.252 0.000 0.644 348 G HN 1.182 nan 8.290 nan 0.000 0.537 349 H N -2.851 115.847 119.070 -0.621 0.000 2.943 349 H HA 0.770 5.333 4.556 0.012 0.000 0.323 349 H C -1.149 173.713 175.328 -0.776 0.000 1.296 349 H CA -1.671 54.103 56.048 -0.456 0.000 1.155 349 H CB 0.713 30.407 29.762 -0.113 0.000 1.882 349 H HN 0.145 nan 8.280 nan 0.000 0.553 350 Y N -0.088 120.297 120.300 0.140 0.000 2.409 350 Y HA 0.482 5.039 4.550 0.012 0.000 0.343 350 Y C -0.640 175.272 175.900 0.020 0.000 0.973 350 Y CA -0.960 57.138 58.100 -0.004 0.000 1.064 350 Y CB 1.903 40.359 38.460 -0.007 0.000 1.207 350 Y HN 0.369 nan 8.280 nan 0.000 0.452 351 L N 4.535 125.745 121.223 -0.022 0.000 2.313 351 L HA 0.517 4.865 4.340 0.012 0.000 0.283 351 L C -1.179 175.615 176.870 -0.126 0.000 1.013 351 L CA -0.757 54.099 54.840 0.027 0.000 0.816 351 L CB 0.934 43.007 42.059 0.022 0.000 1.236 351 L HN 0.641 nan 8.230 nan 0.000 0.419 352 Y N 2.208 122.631 120.300 0.205 0.000 2.549 352 Y HA 0.777 5.334 4.550 0.012 0.000 0.339 352 Y C -0.168 175.897 175.900 0.275 0.000 1.053 352 Y CA -1.184 57.039 58.100 0.206 0.000 1.105 352 Y CB 1.910 40.457 38.460 0.144 0.000 1.258 352 Y HN 0.532 nan 8.280 nan 0.000 0.478 353 R N 0.022 120.767 120.500 0.409 0.000 2.629 353 R HA 0.658 5.005 4.340 0.012 0.000 0.266 353 R C -2.424 174.068 176.300 0.320 0.000 1.051 353 R CA -0.659 55.645 56.100 0.341 0.000 0.895 353 R CB 0.829 31.242 30.300 0.188 0.000 1.246 353 R HN 0.689 nan 8.270 nan 0.000 0.459 354 I N 2.344 123.108 120.570 0.325 0.000 2.355 354 I HA 0.287 4.464 4.170 0.012 0.000 0.288 354 I C -0.487 175.796 176.117 0.278 0.000 0.999 354 I CA -0.431 61.031 61.300 0.270 0.000 1.163 354 I CB 1.244 39.394 38.000 0.251 0.000 1.316 354 I HN 0.623 nan 8.210 nan 0.000 0.454 355 H N 7.686 126.847 119.070 0.152 0.000 2.623 355 H HA 0.384 4.948 4.556 0.013 0.000 0.299 355 H C -0.135 175.312 175.328 0.197 0.000 1.052 355 H CA -0.564 55.577 56.048 0.154 0.000 1.231 355 H CB 0.400 30.238 29.762 0.125 0.000 1.389 355 H HN 0.586 nan 8.280 nan 0.000 0.469 356 R N 2.260 122.776 120.500 0.027 0.000 3.336 356 R HA -0.171 4.177 4.340 0.012 0.000 0.260 356 R C -0.277 176.147 176.300 0.207 0.000 1.032 356 R CA 0.589 56.774 56.100 0.141 0.000 0.693 356 R CB -1.649 28.587 30.300 -0.107 0.000 1.134 356 R HN 0.412 nan 8.270 nan 0.000 0.433 357 S N 1.759 117.552 115.700 0.155 0.000 2.515 357 S HA 0.173 4.651 4.470 0.012 0.000 0.285 357 S C -1.683 172.967 174.600 0.083 0.000 1.265 357 S CA -1.201 57.074 58.200 0.124 0.000 1.079 357 S CB 0.594 63.848 63.200 0.090 0.000 0.877 357 S HN 0.122 nan 8.310 nan 0.000 0.493 358 P HA 0.060 nan 4.420 nan 0.000 0.267 358 P C -0.295 176.967 177.300 -0.063 0.000 1.209 358 P CA -0.533 62.595 63.100 0.048 0.000 0.763 358 P CB 0.341 32.156 31.700 0.191 0.000 0.816 359 L N 6.133 127.242 121.223 -0.191 0.000 2.499 359 L HA -0.012 4.336 4.340 0.012 0.000 0.273 359 L C 0.621 177.447 176.870 -0.073 0.000 1.195 359 L CA 0.115 54.877 54.840 -0.129 0.000 0.882 359 L CB -0.307 41.648 42.059 -0.174 0.000 1.133 359 L HN 0.568 nan 8.230 nan 0.000 0.483 360 C N 3.264 122.549 119.300 -0.026 0.000 2.703 360 C HA 0.139 4.606 4.460 0.012 0.000 0.411 360 C C 1.786 176.774 174.990 -0.003 0.000 1.290 360 C CA -0.937 58.084 59.018 0.006 0.000 2.054 360 C CB 0.103 27.864 27.740 0.035 0.000 2.732 360 C HN 0.887 nan 8.230 nan 0.000 0.650 361 E N 0.484 120.687 120.200 0.006 0.000 2.086 361 E HA -0.230 4.127 4.350 0.012 0.000 0.200 361 E C 1.603 178.198 176.600 -0.008 0.000 1.012 361 E CA 1.967 58.353 56.400 -0.023 0.000 0.812 361 E CB -0.633 29.064 29.700 -0.006 0.000 0.743 361 E HN 0.981 nan 8.360 nan 0.000 0.453 362 Y N 0.652 120.920 120.300 -0.054 0.000 2.040 362 Y HA -0.319 4.235 4.550 0.007 0.000 0.275 362 Y C 2.413 178.291 175.900 -0.037 0.000 1.171 362 Y CA 2.249 60.329 58.100 -0.033 0.000 1.123 362 Y CB -0.212 38.239 38.460 -0.015 0.000 0.963 362 Y HN 0.006 nan 8.280 nan 0.000 0.493 363 M N -0.125 119.602 119.600 0.212 0.000 2.159 363 M HA -0.209 4.278 4.480 0.012 0.000 0.263 363 M C 2.200 178.437 176.300 -0.106 0.000 1.063 363 M CA 1.625 56.984 55.300 0.098 0.000 1.110 363 M CB -1.067 31.571 32.600 0.063 0.000 1.374 363 M HN 0.441 nan 8.290 nan 0.000 0.411 364 I N 0.084 120.521 120.570 -0.222 0.000 2.142 364 I HA -0.352 3.826 4.170 0.012 0.000 0.240 364 I C 1.903 177.858 176.117 -0.271 0.000 1.078 364 I CA 1.481 62.524 61.300 -0.427 0.000 1.343 364 I CB -0.714 36.968 38.000 -0.530 0.000 1.046 364 I HN 0.396 nan 8.210 nan 0.000 0.405 365 N N 0.459 119.018 118.700 -0.235 0.000 2.094 365 N HA -0.255 4.493 4.740 0.012 0.000 0.191 365 N C 1.913 177.312 175.510 -0.186 0.000 1.023 365 N CA 1.272 54.193 53.050 -0.215 0.000 0.857 365 N CB -0.295 38.043 38.487 -0.248 0.000 1.013 365 N HN 0.208 nan 8.380 nan 0.000 0.426 366 F N 1.945 121.666 119.950 -0.382 0.000 2.120 366 F HA -0.146 4.388 4.527 0.011 0.000 0.300 366 F C 1.887 177.481 175.800 -0.344 0.000 1.095 366 F CA 1.319 59.072 58.000 -0.411 0.000 1.249 366 F CB -0.202 38.500 39.000 -0.497 0.000 0.995 366 F HN -0.007 nan 8.300 nan 0.000 0.480 367 I N -0.944 119.456 120.570 -0.283 0.000 2.315 367 I HA -0.299 3.879 4.170 0.012 0.000 0.248 367 I C 2.462 178.410 176.117 -0.282 0.000 1.117 367 I CA 1.179 62.270 61.300 -0.347 0.000 1.404 367 I CB -0.820 36.988 38.000 -0.319 0.000 1.071 367 I HN 0.219 nan 8.210 nan 0.000 0.419 368 H N 1.570 120.491 119.070 -0.248 0.000 2.326 368 H HA -0.101 4.464 4.556 0.015 0.000 0.301 368 H C 2.196 177.444 175.328 -0.134 0.000 1.081 368 H CA 1.358 57.324 56.048 -0.137 0.000 1.334 368 H CB 0.092 29.779 29.762 -0.125 0.000 1.385 368 H HN 0.295 nan 8.280 nan 0.000 0.504 369 K N 0.333 120.659 120.400 -0.122 0.000 2.103 369 K HA -0.145 4.182 4.320 0.012 0.000 0.207 369 K C 2.275 178.732 176.600 -0.239 0.000 1.048 369 K CA 0.773 56.949 56.287 -0.186 0.000 0.930 369 K CB -0.126 32.224 32.500 -0.250 0.000 0.716 369 K HN 0.026 nan 8.250 nan 0.000 0.444 370 L N 1.797 122.773 121.223 -0.412 0.000 1.994 370 L HA -0.185 4.162 4.340 0.012 0.000 0.208 370 L C 2.200 178.928 176.870 -0.237 0.000 1.071 370 L CA 1.756 56.348 54.840 -0.414 0.000 0.745 370 L CB -0.344 41.371 42.059 -0.574 0.000 0.892 370 L HN 0.051 nan 8.230 nan 0.000 0.431 371 K N -1.469 118.810 120.400 -0.202 0.000 2.152 371 K HA -0.225 4.102 4.320 0.012 0.000 0.206 371 K C 2.025 178.539 176.600 -0.144 0.000 1.048 371 K CA 1.466 57.657 56.287 -0.161 0.000 0.933 371 K CB -0.270 32.125 32.500 -0.175 0.000 0.721 371 K HN 0.392 nan 8.250 nan 0.000 0.447 372 H N 0.209 119.191 119.070 -0.148 0.000 2.521 372 H HA 0.072 4.636 4.556 0.013 0.000 0.286 372 H C 0.137 175.399 175.328 -0.109 0.000 1.034 372 H CA 0.315 56.298 56.048 -0.108 0.000 1.278 372 H CB -0.002 29.709 29.762 -0.085 0.000 1.386 372 H HN -0.015 nan 8.280 nan 0.000 0.567 373 L N 2.168 123.356 121.223 -0.057 0.000 2.453 373 L HA 0.040 4.388 4.340 0.012 0.000 0.272 373 L C -0.854 175.943 176.870 -0.122 0.000 1.182 373 L CA -1.239 53.543 54.840 -0.096 0.000 0.858 373 L CB 0.652 42.627 42.059 -0.140 0.000 1.120 373 L HN 0.168 nan 8.230 nan 0.000 0.474 374 P HA -0.018 nan 4.420 nan 0.000 0.225 374 P C -0.017 177.195 177.300 -0.147 0.000 1.156 374 P CA 0.996 64.030 63.100 -0.110 0.000 0.787 374 P CB 0.493 32.148 31.700 -0.075 0.000 0.802 375 E N -0.367 119.688 120.200 -0.242 0.000 2.238 375 E HA 0.254 4.611 4.350 0.012 0.000 0.267 375 E C 0.654 177.027 176.600 -0.377 0.000 0.887 375 E CA -0.723 55.452 56.400 -0.375 0.000 0.769 375 E CB 2.143 31.383 29.700 -0.767 0.000 1.187 375 E HN -0.087 nan 8.360 nan 0.000 0.416 376 K N 0.997 121.254 120.400 -0.238 0.000 2.062 376 K HA -0.103 4.224 4.320 0.012 0.000 0.205 376 K C 1.941 178.487 176.600 -0.089 0.000 1.051 376 K CA 1.107 57.327 56.287 -0.113 0.000 0.941 376 K CB -0.182 32.319 32.500 0.001 0.000 0.719 376 K HN 0.546 nan 8.250 nan 0.000 0.440 377 Y N -0.505 119.817 120.300 0.037 0.000 2.384 377 Y HA -0.172 4.386 4.550 0.013 0.000 0.289 377 Y C 2.036 177.956 175.900 0.034 0.000 1.152 377 Y CA 0.867 58.993 58.100 0.043 0.000 1.258 377 Y CB -0.369 38.115 38.460 0.040 0.000 0.979 377 Y HN -0.046 nan 8.280 nan 0.000 0.549 378 M N -0.085 119.194 119.600 -0.534 0.000 2.236 378 M HA -0.057 4.431 4.480 0.012 0.000 0.266 378 M C 2.146 178.374 176.300 -0.120 0.000 1.070 378 M CA 1.405 56.533 55.300 -0.287 0.000 1.137 378 M CB -0.012 32.320 32.600 -0.447 0.000 1.378 378 M HN 0.442 nan 8.290 nan 0.000 0.426 379 M N 0.351 119.865 119.600 -0.143 0.000 2.108 379 M HA -0.254 4.233 4.480 0.012 0.000 0.261 379 M C 1.478 177.768 176.300 -0.017 0.000 1.066 379 M CA 1.646 56.887 55.300 -0.099 0.000 1.107 379 M CB -0.375 32.166 32.600 -0.098 0.000 1.356 379 M HN 0.262 nan 8.290 nan 0.000 0.406 380 N N -0.724 118.002 118.700 0.042 0.000 2.309 380 N HA -0.106 4.641 4.740 0.012 0.000 0.182 380 N C 1.776 177.347 175.510 0.100 0.000 1.018 380 N CA 1.149 54.257 53.050 0.096 0.000 0.876 380 N CB -0.295 38.274 38.487 0.137 0.000 0.972 380 N HN 0.242 nan 8.380 nan 0.000 0.434 381 S N -0.174 115.586 115.700 0.101 0.000 2.387 381 S HA 0.009 4.487 4.470 0.012 0.000 0.226 381 S C 2.000 176.654 174.600 0.090 0.000 1.026 381 S CA 0.497 58.764 58.200 0.113 0.000 0.972 381 S CB -0.067 63.220 63.200 0.145 0.000 0.814 381 S HN 0.029 nan 8.310 nan 0.000 0.477 382 V N 2.157 122.108 119.914 0.061 0.000 2.307 382 V HA -0.120 4.007 4.120 0.012 0.000 0.245 382 V C 2.291 178.444 176.094 0.097 0.000 1.045 382 V CA 1.656 63.994 62.300 0.063 0.000 1.024 382 V CB -0.694 31.128 31.823 -0.002 0.000 0.651 382 V HN 0.454 nan 8.190 nan 0.000 0.449 383 L N -0.275 121.016 121.223 0.113 0.000 2.261 383 L HA -0.164 4.184 4.340 0.012 0.000 0.216 383 L C 2.607 179.574 176.870 0.161 0.000 1.114 383 L CA 1.141 56.098 54.840 0.195 0.000 0.777 383 L CB -0.667 41.510 42.059 0.196 0.000 0.910 383 L HN 0.378 nan 8.230 nan 0.000 0.440 384 E N 0.694 120.953 120.200 0.098 0.000 2.233 384 E HA -0.245 4.113 4.350 0.012 0.000 0.199 384 E C 0.918 177.513 176.600 -0.009 0.000 1.004 384 E CA 1.584 58.017 56.400 0.056 0.000 0.819 384 E CB -0.215 29.521 29.700 0.060 0.000 0.738 384 E HN 0.701 nan 8.360 nan 0.000 0.478 385 N N -1.254 117.405 118.700 -0.069 0.000 2.177 385 N HA 0.072 4.820 4.740 0.012 0.000 0.218 385 N C -0.494 174.852 175.510 -0.274 0.000 1.182 385 N CA -0.289 52.590 53.050 -0.284 0.000 0.882 385 N CB 0.479 38.562 38.487 -0.674 0.000 1.052 385 N HN -0.061 nan 8.380 nan 0.000 0.519 386 F N 2.603 122.424 119.950 -0.214 0.000 2.410 386 F HA 0.445 4.978 4.527 0.010 0.000 0.349 386 F C 0.329 176.073 175.800 -0.093 0.000 1.117 386 F CA -0.364 57.508 58.000 -0.214 0.000 1.104 386 F CB 0.653 39.531 39.000 -0.203 0.000 1.122 386 F HN -0.102 nan 8.300 nan 0.000 0.483 387 T N 4.103 118.297 114.554 -0.600 0.000 2.841 387 T HA 0.757 5.114 4.350 0.012 0.000 0.296 387 T C -0.961 173.588 174.700 -0.251 0.000 1.166 387 T CA -0.846 61.094 62.100 -0.266 0.000 1.007 387 T CB 1.735 70.353 68.868 -0.417 0.000 1.253 387 T HN 0.502 nan 8.240 nan 0.000 0.511 388 I N 1.060 121.781 120.570 0.252 0.000 2.569 388 I HA 0.478 4.655 4.170 0.012 0.000 0.290 388 I C -1.187 175.207 176.117 0.462 0.000 1.088 388 I CA -1.009 60.454 61.300 0.271 0.000 1.047 388 I CB 2.330 40.505 38.000 0.291 0.000 1.237 388 I HN 0.508 nan 8.210 nan 0.000 0.421 389 L N 6.060 127.457 121.223 0.290 0.000 2.325 389 L HA 0.500 4.848 4.340 0.012 0.000 0.281 389 L C -0.910 176.045 176.870 0.143 0.000 1.004 389 L CA -0.335 54.586 54.840 0.135 0.000 0.823 389 L CB 1.775 43.883 42.059 0.081 0.000 1.236 389 L HN 0.651 nan 8.230 nan 0.000 0.415 390 Q N 3.732 123.611 119.800 0.131 0.000 2.331 390 Q HA 0.538 4.885 4.340 0.012 0.000 0.267 390 Q C -1.874 174.143 176.000 0.028 0.000 1.006 390 Q CA -0.611 55.284 55.803 0.154 0.000 0.818 390 Q CB 2.365 31.310 28.738 0.345 0.000 1.276 390 Q HN 0.486 nan 8.270 nan 0.000 0.450 391 V N 4.736 124.655 119.914 0.008 0.000 2.409 391 V HA 0.324 4.451 4.120 0.012 0.000 0.290 391 V C -0.535 175.522 176.094 -0.062 0.000 1.017 391 V CA -0.705 61.561 62.300 -0.056 0.000 0.841 391 V CB 1.748 33.542 31.823 -0.048 0.000 1.003 391 V HN 0.592 nan 8.190 nan 0.000 0.426 392 V N 4.545 124.401 119.914 -0.098 0.000 2.439 392 V HA 0.729 4.857 4.120 0.012 0.000 0.282 392 V C 0.423 176.430 176.094 -0.145 0.000 1.039 392 V CA -0.218 61.994 62.300 -0.146 0.000 0.913 392 V CB 1.707 33.393 31.823 -0.228 0.000 0.983 392 V HN 0.996 nan 8.190 nan 0.000 0.460 393 T N 0.454 114.925 114.554 -0.138 0.000 2.909 393 T HA 0.393 4.751 4.350 0.012 0.000 0.299 393 T C -0.436 174.189 174.700 -0.125 0.000 1.073 393 T CA -0.858 61.175 62.100 -0.111 0.000 0.999 393 T CB 1.716 70.539 68.868 -0.074 0.000 1.098 393 T HN 0.526 nan 8.240 nan 0.000 0.477 394 N N 1.306 119.944 118.700 -0.103 0.000 2.452 394 N HA 0.036 4.783 4.740 0.012 0.000 0.266 394 N C 1.126 176.591 175.510 -0.075 0.000 1.209 394 N CA -0.138 52.855 53.050 -0.094 0.000 0.929 394 N CB 0.951 39.401 38.487 -0.062 0.000 1.063 394 N HN 0.791 nan 8.380 nan 0.000 0.472 395 R N 3.267 123.715 120.500 -0.087 0.000 2.075 395 R HA -0.110 4.237 4.340 0.012 0.000 0.232 395 R C 0.434 176.710 176.300 -0.040 0.000 1.126 395 R CA 1.454 57.512 56.100 -0.069 0.000 0.963 395 R CB 0.159 30.407 30.300 -0.088 0.000 0.858 395 R HN 0.616 nan 8.270 nan 0.000 0.435 396 D N 0.198 120.579 120.400 -0.032 0.000 2.077 396 D HA -0.103 4.544 4.640 0.012 0.000 0.196 396 D C 1.243 177.535 176.300 -0.012 0.000 0.986 396 D CA 1.606 55.598 54.000 -0.014 0.000 0.829 396 D CB -0.682 40.116 40.800 -0.004 0.000 0.983 396 D HN 0.367 nan 8.370 nan 0.000 0.453 397 T N -1.434 113.112 114.554 -0.015 0.000 2.729 397 T HA 0.191 4.548 4.350 0.012 0.000 0.298 397 T C 0.552 175.241 174.700 -0.018 0.000 1.013 397 T CA -0.399 61.694 62.100 -0.012 0.000 0.957 397 T CB 1.217 70.079 68.868 -0.010 0.000 1.130 397 T HN -0.205 nan 8.240 nan 0.000 0.526 398 Q N -0.260 119.531 119.800 -0.015 0.000 2.263 398 Q HA 0.300 4.647 4.340 0.012 0.000 0.337 398 Q C -0.294 175.695 176.000 -0.017 0.000 0.906 398 Q CA -0.131 55.661 55.803 -0.018 0.000 1.124 398 Q CB 0.098 28.829 28.738 -0.011 0.000 1.255 398 Q HN 0.762 nan 8.270 nan 0.000 0.435 399 E N -0.195 119.992 120.200 -0.022 0.000 2.289 399 E HA 0.133 4.491 4.350 0.012 0.000 0.278 399 E C -0.711 175.871 176.600 -0.030 0.000 1.032 399 E CA -0.153 56.237 56.400 -0.016 0.000 0.854 399 E CB 0.845 30.537 29.700 -0.014 0.000 1.046 399 E HN 0.119 nan 8.360 nan 0.000 0.409 400 T N 6.091 120.634 114.554 -0.017 0.000 2.754 400 T HA 0.013 4.370 4.350 0.012 0.000 0.282 400 T C 1.084 175.740 174.700 -0.074 0.000 0.923 400 T CA -0.412 61.655 62.100 -0.056 0.000 1.164 400 T CB 0.154 68.996 68.868 -0.043 0.000 0.873 400 T HN 0.380 nan 8.240 nan 0.000 0.537 401 L N 4.188 125.355 121.223 -0.093 0.000 2.072 401 L HA 0.332 4.680 4.340 0.012 0.000 0.205 401 L C 0.746 177.580 176.870 -0.060 0.000 1.079 401 L CA 1.504 56.300 54.840 -0.074 0.000 0.752 401 L CB -0.490 41.500 42.059 -0.114 0.000 0.906 401 L HN 0.549 nan 8.230 nan 0.000 0.436 402 L N -2.395 118.762 121.223 -0.110 0.000 2.540 402 L HA 0.380 4.727 4.340 0.012 0.000 0.256 402 L C -1.657 175.083 176.870 -0.217 0.000 1.001 402 L CA -0.622 54.170 54.840 -0.080 0.000 0.843 402 L CB 2.751 44.831 42.059 0.036 0.000 1.436 402 L HN -0.134 nan 8.230 nan 0.000 0.410 403 C N 3.198 122.341 119.300 -0.262 0.000 2.982 403 C HA 0.563 5.031 4.460 0.012 0.000 0.372 403 C C -1.031 173.831 174.990 -0.213 0.000 1.061 403 C CA -0.376 58.430 59.018 -0.353 0.000 1.309 403 C CB -0.310 26.919 27.740 -0.852 0.000 1.766 403 C HN 0.547 nan 8.230 nan 0.000 0.504 404 I N 5.163 125.617 120.570 -0.193 0.000 2.336 404 I HA 0.630 4.807 4.170 0.012 0.000 0.292 404 I C 0.762 176.560 176.117 -0.532 0.000 0.991 404 I CA 0.213 61.290 61.300 -0.372 0.000 1.227 404 I CB 1.649 39.283 38.000 -0.610 0.000 1.366 404 I HN 0.750 nan 8.210 nan 0.000 0.466 405 A N 6.360 128.862 122.820 -0.529 0.000 2.301 405 A HA 0.723 5.051 4.320 0.012 0.000 0.312 405 A C -1.276 176.047 177.584 -0.435 0.000 1.182 405 A CA -0.272 51.454 52.037 -0.518 0.000 0.826 405 A CB 0.211 18.810 19.000 -0.667 0.000 1.134 405 A HN 0.596 nan 8.150 nan 0.000 0.501 406 Y N 1.153 121.494 120.300 0.068 0.000 2.364 406 Y HA 0.550 5.108 4.550 0.013 0.000 0.340 406 Y C 0.075 175.997 175.900 0.038 0.000 0.975 406 Y CA -0.623 57.452 58.100 -0.043 0.000 1.089 406 Y CB 2.270 40.764 38.460 0.057 0.000 1.192 406 Y HN 0.431 nan 8.280 nan 0.000 0.454 407 V N 4.084 123.937 119.914 -0.101 0.000 2.823 407 V HA 0.519 4.646 4.120 0.012 0.000 0.312 407 V C -1.185 174.708 176.094 -0.336 0.000 1.072 407 V CA -1.182 61.097 62.300 -0.035 0.000 0.937 407 V CB 2.129 33.940 31.823 -0.019 0.000 1.013 407 V HN 0.501 nan 8.190 nan 0.000 0.430 408 F N 1.659 121.672 119.950 0.106 0.000 2.556 408 F HA 0.652 5.188 4.527 0.014 0.000 0.314 408 F C 0.270 176.071 175.800 0.002 0.000 1.106 408 F CA -0.546 57.517 58.000 0.104 0.000 0.911 408 F CB 1.941 41.087 39.000 0.243 0.000 1.190 408 F HN 0.399 nan 8.300 nan 0.000 0.448 409 E N 0.673 120.909 120.200 0.060 0.000 2.393 409 E HA 0.709 5.066 4.350 0.012 0.000 0.265 409 E C -1.289 175.433 176.600 0.202 0.000 0.941 409 E CA -1.104 55.347 56.400 0.086 0.000 0.801 409 E CB 2.852 32.546 29.700 -0.011 0.000 1.313 409 E HN 0.255 nan 8.360 nan 0.000 0.435 410 V N 1.047 121.095 119.914 0.222 0.000 2.997 410 V HA 0.277 4.405 4.120 0.012 0.000 0.311 410 V C 0.224 176.533 176.094 0.358 0.000 1.066 410 V CA -0.401 62.047 62.300 0.247 0.000 1.039 410 V CB 1.559 33.470 31.823 0.147 0.000 1.081 410 V HN 0.814 nan 8.190 nan 0.000 0.467 411 S N 1.405 117.301 115.700 0.326 0.000 2.745 411 S HA 0.768 5.245 4.470 0.012 0.000 0.292 411 S C 0.655 175.354 174.600 0.166 0.000 1.133 411 S CA -0.023 58.353 58.200 0.292 0.000 0.998 411 S CB 1.729 65.074 63.200 0.242 0.000 1.087 411 S HN 0.986 nan 8.310 nan 0.000 0.551 412 A N 2.114 125.000 122.820 0.111 0.000 1.833 412 A HA 0.306 4.634 4.320 0.012 0.000 0.215 412 A C 1.422 179.038 177.584 0.054 0.000 1.275 412 A CA 0.914 52.995 52.037 0.073 0.000 0.602 412 A CB -1.926 17.105 19.000 0.052 0.000 0.929 412 A HN 1.889 nan 8.150 nan 0.000 0.462 418 Q N 1.030 121.071 119.800 0.401 0.000 2.687 418 Q HA 0.822 5.169 4.340 0.012 0.000 0.305 418 Q C -0.810 175.602 176.000 0.686 0.000 1.006 418 Q CA -0.666 55.347 55.803 0.351 0.000 0.763 418 Q CB 1.903 30.684 28.738 0.071 0.000 1.506 418 Q HN 1.045 nan 8.270 nan 0.000 0.459 419 H N -1.337 118.022 119.070 0.482 0.000 3.064 419 H HA 0.514 5.078 4.556 0.013 0.000 0.352 419 H C -1.565 173.972 175.328 0.348 0.000 1.260 419 H CA -0.649 55.687 56.048 0.480 0.000 1.160 419 H CB 1.505 31.402 29.762 0.225 0.000 1.879 419 H HN 0.648 nan 8.280 nan 0.000 0.544 420 H N 2.080 121.374 119.070 0.374 0.000 2.589 420 H HA 0.456 5.020 4.556 0.012 0.000 0.351 420 H C -0.876 174.337 175.328 -0.192 0.000 1.074 420 H CA -0.629 55.458 56.048 0.065 0.000 1.203 420 H CB 1.535 31.369 29.762 0.120 0.000 1.558 420 H HN 0.609 nan 8.280 nan 0.000 0.522 421 I N 5.385 125.924 120.570 -0.051 0.000 2.359 421 I HA 0.208 4.386 4.170 0.012 0.000 0.294 421 I C -0.810 175.178 176.117 -0.214 0.000 0.987 421 I CA -0.577 60.666 61.300 -0.096 0.000 1.225 421 I CB 0.862 38.852 38.000 -0.016 0.000 1.366 421 I HN 0.409 nan 8.210 nan 0.000 0.466 422 Y N 4.170 124.591 120.300 0.202 0.000 2.499 422 Y HA 0.538 5.095 4.550 0.012 0.000 0.347 422 Y C -0.157 175.892 175.900 0.248 0.000 0.987 422 Y CA -1.098 57.113 58.100 0.186 0.000 1.044 422 Y CB 1.558 40.055 38.460 0.062 0.000 1.245 422 Y HN 0.457 nan 8.280 nan 0.000 0.461 423 R N 2.025 122.726 120.500 0.334 0.000 2.404 423 R HA 0.677 5.025 4.340 0.012 0.000 0.291 423 R C -1.407 174.875 176.300 -0.029 0.000 1.025 423 R CA -0.715 55.412 56.100 0.045 0.000 0.991 423 R CB 0.947 31.243 30.300 -0.008 0.000 1.053 423 R HN 0.596 nan 8.270 nan 0.000 0.479 424 L N 3.013 124.157 121.223 -0.132 0.000 2.334 424 L HA 0.509 4.857 4.340 0.012 0.000 0.277 424 L C 0.227 177.038 176.870 -0.099 0.000 1.075 424 L CA -0.670 54.084 54.840 -0.145 0.000 0.804 424 L CB 1.629 43.584 42.059 -0.174 0.000 1.174 424 L HN 0.671 nan 8.230 nan 0.000 0.438 425 V N -0.420 119.391 119.914 -0.172 0.000 3.112 425 V HA 0.727 4.854 4.120 0.012 0.000 0.310 425 V C -0.725 175.308 176.094 -0.102 0.000 1.364 425 V CA -0.931 61.342 62.300 -0.046 0.000 1.058 425 V CB 1.979 33.776 31.823 -0.044 0.000 1.079 425 V HN 0.805 nan 8.190 nan 0.000 0.463 426 K N 0.000 120.409 120.400 0.015 0.000 2.780 426 K HA 0.000 4.327 4.320 0.012 0.000 0.191 426 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 426 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543