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 1ru1_1_B DATA FIRST_RESID 201 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRGXXXXXXG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 201 T HA 0.000 nan 4.350 nan 0.000 0.228 201 T C 0.000 174.455 174.700 -0.408 0.000 1.109 201 T CA 0.000 61.916 62.100 -0.306 0.000 1.349 201 T CB 0.000 68.593 68.868 -0.459 0.000 0.612 202 V N 2.194 121.868 119.914 -0.401 0.000 2.364 202 V HA 0.724 4.845 4.120 0.002 0.000 0.272 202 V C 0.469 176.226 176.094 -0.561 0.000 1.036 202 V CA -0.455 61.568 62.300 -0.463 0.000 0.880 202 V CB 0.813 32.408 31.823 -0.380 0.000 0.991 202 V HN 1.107 nan 8.190 nan 0.000 0.460 203 A N 5.141 127.618 122.820 -0.572 0.000 2.324 203 A HA 0.819 5.140 4.320 0.002 0.000 0.330 203 A C -1.252 176.071 177.584 -0.435 0.000 1.165 203 A CA -0.446 51.350 52.037 -0.400 0.000 0.813 203 A CB 0.657 19.522 19.000 -0.224 0.000 1.197 203 A HN 0.707 nan 8.150 nan 0.000 0.484 204 Y N 1.382 121.644 120.300 -0.062 0.000 2.328 204 Y HA 0.565 5.116 4.550 0.002 0.000 0.337 204 Y C -0.022 175.879 175.900 0.001 0.000 0.966 204 Y CA -0.223 57.853 58.100 -0.041 0.000 1.136 204 Y CB 1.594 40.014 38.460 -0.066 0.000 1.170 204 Y HN 0.481 nan 8.280 nan 0.000 0.470 205 I N 3.212 123.859 120.570 0.128 0.000 2.406 205 I HA 0.603 4.774 4.170 0.002 0.000 0.290 205 I C -0.321 175.850 176.117 0.089 0.000 0.999 205 I CA -0.974 60.384 61.300 0.096 0.000 1.124 205 I CB 1.695 39.733 38.000 0.064 0.000 1.289 205 I HN 0.664 nan 8.210 nan 0.000 0.441 206 A N 7.718 130.577 122.820 0.065 0.000 2.301 206 A HA 0.753 5.074 4.320 0.002 0.000 0.298 206 A C -0.428 177.183 177.584 0.046 0.000 1.185 206 A CA -0.324 51.742 52.037 0.050 0.000 0.830 206 A CB 0.279 19.282 19.000 0.004 0.000 1.112 206 A HN 0.668 nan 8.150 nan 0.000 0.508 207 I N 2.052 122.645 120.570 0.039 0.000 2.404 207 I HA 0.600 4.771 4.170 0.002 0.000 0.293 207 I C 0.663 176.779 176.117 -0.003 0.000 0.992 207 I CA -0.325 60.977 61.300 0.003 0.000 1.149 207 I CB 2.157 40.130 38.000 -0.045 0.000 1.315 207 I HN 0.705 nan 8.210 nan 0.000 0.446 208 G N 2.806 111.611 108.800 0.008 0.000 2.620 208 G HA2 0.602 4.564 3.960 0.002 0.000 0.301 208 G HA3 0.602 4.564 3.960 0.002 0.000 0.301 208 G C -1.617 173.303 174.900 0.035 0.000 1.347 208 G CA -0.470 44.656 45.100 0.043 0.000 0.971 208 G HN 0.496 nan 8.290 nan 0.000 0.488 209 S N 0.069 115.764 115.700 -0.008 0.000 2.566 209 S HA 0.485 4.956 4.470 0.002 0.000 0.273 209 S C -0.470 173.976 174.600 -0.256 0.000 1.157 209 S CA -0.736 57.390 58.200 -0.123 0.000 0.938 209 S CB 1.248 64.345 63.200 -0.172 0.000 1.087 209 S HN 0.953 nan 8.310 nan 0.000 0.474 210 N N 5.034 123.473 118.700 -0.434 0.000 2.377 210 N HA 0.211 4.953 4.740 0.002 0.000 0.259 210 N C -0.300 175.047 175.510 -0.272 0.000 1.332 210 N CA -0.334 52.418 53.050 -0.498 0.000 0.877 210 N CB -0.308 37.541 38.487 -1.062 0.000 1.299 210 N HN 0.509 nan 8.380 nan 0.000 0.501 211 L N 0.219 121.332 121.223 -0.183 0.000 2.470 211 L HA 0.370 4.711 4.340 0.002 0.000 0.243 211 L C 1.912 178.741 176.870 -0.068 0.000 1.227 211 L CA -0.103 54.673 54.840 -0.107 0.000 0.824 211 L CB 0.272 42.280 42.059 -0.084 0.000 1.175 211 L HN 0.122 nan 8.230 nan 0.000 0.503 212 A N -0.063 122.734 122.820 -0.038 0.000 1.933 212 A HA -0.091 4.231 4.320 0.002 0.000 0.218 212 A C 1.139 178.732 177.584 0.014 0.000 1.175 212 A CA 1.427 53.459 52.037 -0.009 0.000 0.628 212 A CB -0.321 18.675 19.000 -0.006 0.000 0.814 212 A HN 0.597 nan 8.150 nan 0.000 0.444 213 S N 0.128 115.826 115.700 -0.004 0.000 2.150 213 S HA 0.396 4.867 4.470 0.002 0.000 0.171 213 S C -2.285 172.288 174.600 -0.044 0.000 1.620 213 S CA -0.941 57.266 58.200 0.011 0.000 1.190 213 S CB 1.142 64.347 63.200 0.008 0.000 1.102 213 S HN 0.233 nan 8.310 nan 0.000 0.464 214 P HA -0.095 nan 4.420 nan 0.000 0.217 214 P C 1.623 178.715 177.300 -0.346 0.000 1.150 214 P CA 0.282 63.232 63.100 -0.249 0.000 0.832 214 P CB 0.160 31.636 31.700 -0.373 0.000 0.787 215 L N 0.234 121.288 121.223 -0.281 0.000 1.994 215 L HA -0.143 4.198 4.340 0.002 0.000 0.208 215 L C 2.011 178.798 176.870 -0.138 0.000 1.071 215 L CA 2.110 56.790 54.840 -0.267 0.000 0.745 215 L CB -1.298 40.758 42.059 -0.004 0.000 0.892 215 L HN -0.155 nan 8.230 nan 0.000 0.431 216 E N -0.676 119.489 120.200 -0.058 0.000 2.152 216 E HA -0.228 4.123 4.350 0.002 0.000 0.192 216 E C 2.101 178.663 176.600 -0.063 0.000 0.983 216 E CA 0.939 57.320 56.400 -0.032 0.000 0.818 216 E CB -0.131 29.568 29.700 -0.001 0.000 0.758 216 E HN 0.621 nan 8.360 nan 0.000 0.467 217 Q N 0.796 120.539 119.800 -0.095 0.000 2.061 217 Q HA -0.132 4.210 4.340 0.002 0.000 0.204 217 Q C 2.143 178.064 176.000 -0.132 0.000 0.984 217 Q CA 1.617 57.358 55.803 -0.102 0.000 0.846 217 Q CB -0.144 28.524 28.738 -0.117 0.000 0.902 217 Q HN 0.082 nan 8.270 nan 0.000 0.421 218 V N 1.242 121.022 119.914 -0.223 0.000 2.343 218 V HA -0.260 3.862 4.120 0.002 0.000 0.247 218 V C 1.931 177.927 176.094 -0.163 0.000 1.051 218 V CA 1.914 64.043 62.300 -0.286 0.000 1.036 218 V CB -0.761 30.704 31.823 -0.598 0.000 0.654 218 V HN 0.449 nan 8.190 nan 0.000 0.451 219 N N 0.798 119.444 118.700 -0.090 0.000 2.104 219 N HA -0.137 4.604 4.740 0.002 0.000 0.190 219 N C 1.886 177.399 175.510 0.006 0.000 1.024 219 N CA 1.760 54.822 53.050 0.021 0.000 0.853 219 N CB -0.556 37.962 38.487 0.053 0.000 1.008 219 N HN 0.497 nan 8.380 nan 0.000 0.424 220 A N 0.851 123.661 122.820 -0.017 0.000 1.930 220 A HA 0.072 4.394 4.320 0.002 0.000 0.217 220 A C 2.350 179.929 177.584 -0.008 0.000 1.175 220 A CA 1.755 53.787 52.037 -0.008 0.000 0.627 220 A CB -0.728 18.264 19.000 -0.014 0.000 0.815 220 A HN 0.314 nan 8.150 nan 0.000 0.443 221 A N -0.184 122.620 122.820 -0.026 0.000 1.933 221 A HA -0.047 4.274 4.320 0.002 0.000 0.218 221 A C 2.143 179.726 177.584 -0.001 0.000 1.175 221 A CA 1.500 53.526 52.037 -0.019 0.000 0.628 221 A CB -0.563 18.412 19.000 -0.042 0.000 0.814 221 A HN 0.476 nan 8.150 nan 0.000 0.444 222 L N -0.694 120.533 121.223 0.006 0.000 2.056 222 L HA -0.167 4.174 4.340 0.002 0.000 0.207 222 L C 2.661 179.548 176.870 0.029 0.000 1.078 222 L CA 1.542 56.401 54.840 0.032 0.000 0.749 222 L CB -0.423 41.679 42.059 0.070 0.000 0.901 222 L HN 0.341 nan 8.230 nan 0.000 0.433 223 K N 0.701 121.116 120.400 0.026 0.000 2.032 223 K HA -0.215 4.106 4.320 0.002 0.000 0.209 223 K C 2.070 178.682 176.600 0.019 0.000 1.048 223 K CA 1.774 58.074 56.287 0.022 0.000 0.927 223 K CB -0.125 32.387 32.500 0.019 0.000 0.712 223 K HN 0.292 nan 8.250 nan 0.000 0.441 224 A N 1.410 124.240 122.820 0.017 0.000 1.898 224 A HA -0.106 4.216 4.320 0.002 0.000 0.216 224 A C 2.359 179.955 177.584 0.021 0.000 1.181 224 A CA 1.150 53.200 52.037 0.021 0.000 0.620 224 A CB -0.562 18.451 19.000 0.023 0.000 0.819 224 A HN 0.309 nan 8.150 nan 0.000 0.442 225 L N -0.619 120.615 121.223 0.018 0.000 2.042 225 L HA -0.179 4.162 4.340 0.002 0.000 0.210 225 L C 2.757 179.628 176.870 0.002 0.000 1.076 225 L CA 1.246 56.093 54.840 0.012 0.000 0.749 225 L CB -0.743 41.324 42.059 0.013 0.000 0.893 225 L HN 0.505 nan 8.230 nan 0.000 0.432 226 G N -1.201 107.605 108.800 0.011 0.000 2.471 226 G HA2 -0.206 3.756 3.960 0.002 0.000 0.219 226 G HA3 -0.206 3.756 3.960 0.002 0.000 0.219 226 G C 0.999 175.905 174.900 0.010 0.000 1.125 226 G CA 0.536 45.646 45.100 0.017 0.000 0.775 226 G HN 0.292 nan 8.290 nan 0.000 0.548 227 D N 0.082 120.484 120.400 0.004 0.000 2.349 227 D HA 0.117 4.759 4.640 0.002 0.000 0.215 227 D C 1.141 177.426 176.300 -0.025 0.000 1.016 227 D CA -0.240 53.759 54.000 -0.001 0.000 0.870 227 D CB 0.221 41.028 40.800 0.011 0.000 0.917 227 D HN 0.273 nan 8.370 nan 0.000 0.524 228 I N 3.121 123.660 120.570 -0.052 0.000 2.683 228 I HA 0.009 4.180 4.170 0.002 0.000 0.286 228 I C -1.814 174.194 176.117 -0.180 0.000 1.175 228 I CA -1.431 59.771 61.300 -0.163 0.000 1.429 228 I CB 0.369 38.258 38.000 -0.183 0.000 1.371 228 I HN -0.208 nan 8.210 nan 0.000 0.569 229 P HA -0.030 nan 4.420 nan 0.000 0.268 229 P C -0.245 176.987 177.300 -0.113 0.000 1.208 229 P CA 0.068 63.086 63.100 -0.136 0.000 0.777 229 P CB 0.351 31.984 31.700 -0.112 0.000 0.875 230 E N -1.481 118.693 120.200 -0.043 0.000 2.586 230 E HA -0.143 4.208 4.350 0.002 0.000 0.259 230 E C -0.630 175.966 176.600 -0.008 0.000 1.107 230 E CA 0.669 57.062 56.400 -0.012 0.000 0.754 230 E CB -1.659 28.035 29.700 -0.011 0.000 1.335 230 E HN 0.433 nan 8.360 nan 0.000 0.411 231 S N -0.312 115.386 115.700 -0.004 0.000 2.556 231 S HA 0.562 5.033 4.470 0.002 0.000 0.271 231 S C -0.825 173.810 174.600 0.058 0.000 1.135 231 S CA -0.969 57.217 58.200 -0.024 0.000 0.858 231 S CB 1.863 65.019 63.200 -0.074 0.000 1.114 231 S HN 0.380 nan 8.310 nan 0.000 0.468 232 H N -0.296 118.737 119.070 -0.062 0.000 3.046 232 H HA 0.531 5.088 4.556 0.002 0.000 0.363 232 H C -1.560 173.733 175.328 -0.057 0.000 1.203 232 H CA -0.901 55.116 56.048 -0.051 0.000 1.169 232 H CB 0.460 30.196 29.762 -0.044 0.000 1.851 232 H HN 0.504 nan 8.280 nan 0.000 0.546 233 I N 2.964 123.559 120.570 0.042 0.000 2.496 233 I HA -0.053 4.118 4.170 0.002 0.000 0.285 233 I C 1.225 177.346 176.117 0.005 0.000 1.080 233 I CA -0.174 61.114 61.300 -0.020 0.000 1.404 233 I CB 0.992 39.003 38.000 0.019 0.000 1.403 233 I HN 0.497 nan 8.210 nan 0.000 0.539 234 L N 4.820 126.001 121.223 -0.071 0.000 2.253 234 L HA 0.163 4.504 4.340 0.002 0.000 0.205 234 L C 0.244 177.116 176.870 0.003 0.000 1.078 234 L CA 0.875 55.696 54.840 -0.032 0.000 0.805 234 L CB -0.004 41.992 42.059 -0.105 0.000 0.963 234 L HN 0.634 nan 8.230 nan 0.000 0.459 235 T N -0.699 113.857 114.554 0.003 0.000 3.012 235 T HA 0.491 4.843 4.350 0.002 0.000 0.330 235 T C -0.897 173.838 174.700 0.059 0.000 1.321 235 T CA -0.468 61.653 62.100 0.036 0.000 1.067 235 T CB 2.751 71.651 68.868 0.053 0.000 1.235 235 T HN -0.320 nan 8.240 nan 0.000 0.479 236 V N 2.455 122.412 119.914 0.072 0.000 2.540 236 V HA 0.681 4.802 4.120 0.002 0.000 0.302 236 V C 0.745 176.912 176.094 0.122 0.000 1.035 236 V CA -0.897 61.470 62.300 0.111 0.000 0.873 236 V CB 1.864 33.758 31.823 0.118 0.000 0.992 236 V HN 1.139 nan 8.190 nan 0.000 0.428 237 S N 3.747 119.558 115.700 0.185 0.000 2.626 237 S HA 0.333 4.804 4.470 0.002 0.000 0.257 237 S C 0.477 175.190 174.600 0.188 0.000 1.288 237 S CA -0.347 57.983 58.200 0.217 0.000 0.980 237 S CB 0.755 64.146 63.200 0.318 0.000 0.975 237 S HN 0.674 nan 8.310 nan 0.000 0.577 238 S N 0.536 116.323 115.700 0.146 0.000 2.596 238 S HA 0.373 4.844 4.470 0.002 0.000 0.260 238 S C -0.480 174.197 174.600 0.129 0.000 1.336 238 S CA -0.199 57.962 58.200 -0.065 0.000 0.993 238 S CB -0.309 62.687 63.200 -0.340 0.000 0.923 238 S HN 0.491 nan 8.310 nan 0.000 0.567 239 F N 1.525 121.333 119.950 -0.236 0.000 2.411 239 F HA 0.449 4.978 4.527 0.002 0.000 0.350 239 F C -0.116 175.564 175.800 -0.200 0.000 1.114 239 F CA -1.410 56.515 58.000 -0.125 0.000 1.135 239 F CB -0.165 38.784 39.000 -0.086 0.000 1.120 239 F HN 0.398 nan 8.300 nan 0.000 0.495 240 Y N 1.270 121.775 120.300 0.342 0.000 2.468 240 Y HA 0.524 5.076 4.550 0.002 0.000 0.342 240 Y C 0.263 176.402 175.900 0.398 0.000 1.021 240 Y CA -1.126 57.162 58.100 0.314 0.000 1.079 240 Y CB 1.833 40.432 38.460 0.232 0.000 1.226 240 Y HN 0.429 nan 8.280 nan 0.000 0.460 241 R N 1.923 122.748 120.500 0.542 0.000 2.246 241 R HA 0.496 4.838 4.340 0.002 0.000 0.332 241 R C -1.213 175.276 176.300 0.314 0.000 0.974 241 R CA -0.323 56.076 56.100 0.499 0.000 0.837 241 R CB 0.474 30.921 30.300 0.244 0.000 1.145 241 R HN 0.857 nan 8.270 nan 0.000 0.467 242 T N 2.200 116.926 114.554 0.288 0.000 2.876 242 T HA 0.557 4.909 4.350 0.002 0.000 0.289 242 T C -2.663 172.130 174.700 0.154 0.000 1.014 242 T CA -2.324 59.885 62.100 0.181 0.000 0.986 242 T CB 1.988 70.924 68.868 0.114 0.000 1.021 242 T HN 0.357 nan 8.240 nan 0.000 0.458 243 P HA 0.371 nan 4.420 nan 0.000 0.274 243 P C -2.738 174.617 177.300 0.091 0.000 1.231 243 P CA -1.675 61.495 63.100 0.116 0.000 0.790 243 P CB -0.699 31.056 31.700 0.091 0.000 0.951 244 P HA 0.049 nan 4.420 nan 0.000 0.271 244 P C 0.946 178.270 177.300 0.040 0.000 1.216 244 P CA -0.258 62.928 63.100 0.144 0.000 0.776 244 P CB 0.294 32.144 31.700 0.250 0.000 0.881 245 L N 3.499 124.701 121.223 -0.036 0.000 2.046 245 L HA -0.007 4.334 4.340 0.002 0.000 0.208 245 L C 1.485 178.396 176.870 0.068 0.000 1.077 245 L CA 2.539 57.409 54.840 0.050 0.000 0.747 245 L CB -1.316 40.791 42.059 0.079 0.000 0.896 245 L HN 0.516 nan 8.230 nan 0.000 0.432 246 G N -0.878 107.966 108.800 0.072 0.000 2.968 246 G HA2 0.261 4.223 3.960 0.002 0.000 0.206 246 G HA3 0.261 4.223 3.960 0.002 0.000 0.206 246 G C -2.207 172.735 174.900 0.069 0.000 2.051 246 G CA 0.173 45.316 45.100 0.073 0.000 0.773 246 G HN 0.296 nan 8.290 nan 0.000 0.741 247 P HA 0.243 nan 4.420 nan 0.000 0.271 247 P C -0.380 176.958 177.300 0.063 0.000 1.216 247 P CA -0.018 63.117 63.100 0.057 0.000 0.771 247 P CB 1.799 33.530 31.700 0.051 0.000 0.864 248 Q N 0.496 120.327 119.800 0.051 0.000 2.269 248 Q HA 0.002 4.343 4.340 0.002 0.000 0.201 248 Q C 0.292 176.316 176.000 0.040 0.000 0.946 248 Q CA 1.127 56.960 55.803 0.050 0.000 0.877 248 Q CB -0.436 28.328 28.738 0.043 0.000 0.963 248 Q HN 0.483 nan 8.270 nan 0.000 0.472 249 D N 2.093 122.512 120.400 0.032 0.000 2.508 249 D HA 0.061 4.702 4.640 0.002 0.000 0.224 249 D C -0.469 175.840 176.300 0.016 0.000 1.171 249 D CA 0.163 54.175 54.000 0.021 0.000 1.006 249 D CB -0.338 40.472 40.800 0.017 0.000 1.073 249 D HN 0.230 nan 8.370 nan 0.000 0.513 250 Q N 0.660 120.469 119.800 0.014 0.000 2.647 250 Q HA 0.493 4.834 4.340 0.002 0.000 0.283 250 Q C -3.145 172.845 176.000 -0.016 0.000 0.943 250 Q CA -1.530 54.268 55.803 -0.008 0.000 0.813 250 Q CB 1.109 29.842 28.738 -0.007 0.000 1.477 250 Q HN -0.118 nan 8.270 nan 0.000 0.393 251 P HA 0.180 nan 4.420 nan 0.000 0.274 251 P C -0.848 176.433 177.300 -0.033 0.000 1.256 251 P CA -0.198 62.882 63.100 -0.034 0.000 0.795 251 P CB 0.368 32.045 31.700 -0.038 0.000 1.038 252 D N -0.569 119.859 120.400 0.047 0.000 2.368 252 D HA 0.083 4.724 4.640 0.002 0.000 0.240 252 D C -0.226 176.150 176.300 0.127 0.000 1.169 252 D CA 0.548 54.632 54.000 0.140 0.000 0.906 252 D CB -0.029 40.870 40.800 0.165 0.000 1.187 252 D HN 0.233 nan 8.370 nan 0.000 0.435 253 Y N 0.079 120.423 120.300 0.074 0.000 2.320 253 Y HA 0.310 4.861 4.550 0.002 0.000 0.324 253 Y C 0.529 176.503 175.900 0.123 0.000 1.190 253 Y CA -0.648 57.466 58.100 0.022 0.000 1.215 253 Y CB 0.846 39.227 38.460 -0.131 0.000 1.221 253 Y HN 0.147 nan 8.280 nan 0.000 0.486 254 L N 3.616 124.849 121.223 0.016 0.000 2.276 254 L HA 0.410 4.752 4.340 0.002 0.000 0.286 254 L C -1.081 175.740 176.870 -0.082 0.000 1.061 254 L CA -0.130 54.579 54.840 -0.218 0.000 0.807 254 L CB 0.330 41.815 42.059 -0.957 0.000 1.177 254 L HN 0.786 nan 8.230 nan 0.000 0.429 255 N N 3.392 122.129 118.700 0.061 0.000 2.269 255 N HA 0.857 5.598 4.740 0.002 0.000 0.304 255 N C -1.315 174.303 175.510 0.180 0.000 1.072 255 N CA -0.434 52.674 53.050 0.098 0.000 0.802 255 N CB 2.136 40.721 38.487 0.163 0.000 1.348 255 N HN 0.684 nan 8.380 nan 0.000 0.484 256 A N 0.623 123.522 122.820 0.131 0.000 2.602 256 A HA 0.897 5.218 4.320 0.002 0.000 0.290 256 A C -1.712 175.973 177.584 0.169 0.000 1.114 256 A CA -0.620 51.543 52.037 0.210 0.000 0.683 256 A CB 1.230 20.301 19.000 0.118 0.000 1.281 256 A HN 0.655 nan 8.150 nan 0.000 0.416 257 A N -0.157 122.786 122.820 0.205 0.000 2.435 257 A HA 0.795 5.116 4.320 0.002 0.000 0.304 257 A C -1.207 176.479 177.584 0.170 0.000 1.064 257 A CA -0.534 51.604 52.037 0.168 0.000 0.727 257 A CB 1.561 20.663 19.000 0.170 0.000 1.284 257 A HN 1.582 nan 8.150 nan 0.000 0.415 258 V N 0.678 120.678 119.914 0.144 0.000 2.789 258 V HA 0.728 4.849 4.120 0.002 0.000 0.311 258 V C 0.297 176.426 176.094 0.058 0.000 1.073 258 V CA -0.418 61.940 62.300 0.098 0.000 0.921 258 V CB 1.809 33.664 31.823 0.054 0.000 1.009 258 V HN 1.358 nan 8.190 nan 0.000 0.426 259 A N 4.354 127.159 122.820 -0.025 0.000 2.274 259 A HA 0.829 5.150 4.320 0.002 0.000 0.309 259 A C -0.993 176.429 177.584 -0.270 0.000 1.226 259 A CA -0.294 51.562 52.037 -0.302 0.000 0.853 259 A CB 0.629 19.468 19.000 -0.269 0.000 1.146 259 A HN 0.824 nan 8.150 nan 0.000 0.518 260 L N 2.016 123.029 121.223 -0.350 0.000 2.349 260 L HA 0.576 4.917 4.340 0.002 0.000 0.278 260 L C -0.261 176.383 176.870 -0.376 0.000 0.996 260 L CA -0.367 54.300 54.840 -0.288 0.000 0.825 260 L CB 1.775 43.722 42.059 -0.186 0.000 1.243 260 L HN 0.738 nan 8.230 nan 0.000 0.412 261 E N 2.880 122.799 120.200 -0.469 0.000 2.289 261 E HA 0.527 4.878 4.350 0.002 0.000 0.278 261 E C -0.941 175.452 176.600 -0.345 0.000 1.032 261 E CA 0.196 56.309 56.400 -0.478 0.000 0.854 261 E CB 0.990 30.268 29.700 -0.704 0.000 1.046 261 E HN 0.609 nan 8.360 nan 0.000 0.409 262 T N 1.985 116.395 114.554 -0.241 0.000 2.932 262 T HA 0.343 4.695 4.350 0.002 0.000 0.318 262 T C -0.087 174.573 174.700 -0.067 0.000 1.265 262 T CA -0.074 61.952 62.100 -0.123 0.000 1.036 262 T CB 0.702 69.523 68.868 -0.078 0.000 1.209 262 T HN 0.362 nan 8.240 nan 0.000 0.484 263 S N 3.354 119.048 115.700 -0.009 0.000 2.572 263 S HA 0.370 4.842 4.470 0.002 0.000 0.228 263 S C 0.673 175.318 174.600 0.075 0.000 0.963 263 S CA -0.527 57.690 58.200 0.029 0.000 0.939 263 S CB -0.538 62.675 63.200 0.023 0.000 0.804 263 S HN 0.624 nan 8.310 nan 0.000 0.480 264 L N 2.151 123.431 121.223 0.095 0.000 2.461 264 L HA 0.461 4.802 4.340 0.002 0.000 0.272 264 L C 0.975 177.969 176.870 0.206 0.000 1.197 264 L CA -0.536 54.379 54.840 0.126 0.000 0.836 264 L CB 0.185 42.314 42.059 0.117 0.000 1.105 264 L HN 0.289 nan 8.230 nan 0.000 0.477 265 A N 4.068 126.953 122.820 0.107 0.000 2.425 265 A HA 0.294 4.615 4.320 0.002 0.000 0.242 265 A C -1.499 175.988 177.584 -0.161 0.000 1.077 265 A CA -1.076 50.965 52.037 0.008 0.000 0.781 265 A CB -0.127 18.859 19.000 -0.023 0.000 1.020 265 A HN 0.624 nan 8.150 nan 0.000 0.494 266 P HA -0.213 nan 4.420 nan 0.000 0.216 266 P C 1.221 178.346 177.300 -0.290 0.000 1.150 266 P CA 1.781 64.375 63.100 -0.842 0.000 0.837 266 P CB 0.022 31.068 31.700 -1.090 0.000 0.786 267 E N 0.602 120.688 120.200 -0.191 0.000 2.274 267 E HA -0.166 4.186 4.350 0.002 0.000 0.194 267 E C 1.555 178.135 176.600 -0.032 0.000 0.996 267 E CA 0.964 57.309 56.400 -0.091 0.000 0.840 267 E CB -0.604 29.050 29.700 -0.077 0.000 0.772 267 E HN 0.320 nan 8.360 nan 0.000 0.491 268 E N 0.617 120.813 120.200 -0.005 0.000 2.072 268 E HA -0.122 4.229 4.350 0.002 0.000 0.190 268 E C 2.148 178.853 176.600 0.175 0.000 0.982 268 E CA 0.762 57.209 56.400 0.078 0.000 0.803 268 E CB -0.104 29.654 29.700 0.098 0.000 0.755 268 E HN 0.151 nan 8.360 nan 0.000 0.453 269 L N 1.230 122.533 121.223 0.132 0.000 2.046 269 L HA -0.160 4.181 4.340 0.002 0.000 0.208 269 L C 2.200 179.151 176.870 0.135 0.000 1.077 269 L CA 1.316 56.255 54.840 0.164 0.000 0.747 269 L CB -0.495 41.680 42.059 0.193 0.000 0.896 269 L HN 0.120 nan 8.230 nan 0.000 0.432 270 L N -0.012 121.252 121.223 0.068 0.000 2.079 270 L HA -0.220 4.122 4.340 0.002 0.000 0.210 270 L C 2.216 179.107 176.870 0.035 0.000 1.081 270 L CA 1.680 56.548 54.840 0.046 0.000 0.752 270 L CB -0.976 41.088 42.059 0.010 0.000 0.896 270 L HN 0.373 nan 8.230 nan 0.000 0.433 271 N N -0.963 117.744 118.700 0.011 0.000 2.069 271 N HA -0.197 4.544 4.740 0.002 0.000 0.191 271 N C 1.879 177.334 175.510 -0.092 0.000 1.031 271 N CA 1.614 54.626 53.050 -0.064 0.000 0.852 271 N CB -0.487 37.924 38.487 -0.127 0.000 1.018 271 N HN 0.537 nan 8.380 nan 0.000 0.423 272 H N 0.132 119.211 119.070 0.015 0.000 2.357 272 H HA -0.027 4.530 4.556 0.002 0.000 0.301 272 H C 2.034 177.374 175.328 0.020 0.000 1.082 272 H CA 1.913 57.971 56.048 0.018 0.000 1.342 272 H CB -0.311 29.465 29.762 0.023 0.000 1.389 272 H HN 0.423 nan 8.280 nan 0.000 0.511 273 T N -0.557 114.079 114.554 0.137 0.000 2.746 273 T HA -0.152 4.200 4.350 0.002 0.000 0.267 273 T C 1.944 176.679 174.700 0.057 0.000 1.039 273 T CA 1.103 63.257 62.100 0.089 0.000 1.142 273 T CB -0.242 68.676 68.868 0.083 0.000 0.866 273 T HN 0.337 nan 8.240 nan 0.000 0.444 274 Q N 0.548 120.373 119.800 0.040 0.000 2.119 274 Q HA -0.032 4.309 4.340 0.002 0.000 0.201 274 Q C 2.602 178.608 176.000 0.010 0.000 0.972 274 Q CA 1.181 56.997 55.803 0.021 0.000 0.847 274 Q CB -0.231 28.512 28.738 0.008 0.000 0.903 274 Q HN 0.574 nan 8.270 nan 0.000 0.433 275 R N 0.985 121.485 120.500 0.000 0.000 2.096 275 R HA -0.186 4.156 4.340 0.002 0.000 0.240 275 R C 2.084 178.394 176.300 0.016 0.000 1.139 275 R CA 1.554 57.651 56.100 -0.005 0.000 0.952 275 R CB -0.293 29.992 30.300 -0.023 0.000 0.854 275 R HN 0.231 nan 8.270 nan 0.000 0.436 276 I N 0.856 121.447 120.570 0.035 0.000 2.226 276 I HA -0.252 3.919 4.170 0.002 0.000 0.245 276 I C 2.258 178.386 176.117 0.019 0.000 1.100 276 I CA 1.549 62.868 61.300 0.032 0.000 1.374 276 I CB -0.349 37.677 38.000 0.043 0.000 1.057 276 I HN 0.324 nan 8.210 nan 0.000 0.413 277 E N 0.810 121.023 120.200 0.020 0.000 2.058 277 E HA -0.241 4.111 4.350 0.002 0.000 0.194 277 E C 2.334 178.939 176.600 0.008 0.000 0.997 277 E CA 1.324 57.733 56.400 0.015 0.000 0.801 277 E CB -0.209 29.504 29.700 0.022 0.000 0.746 277 E HN 0.474 nan 8.360 nan 0.000 0.450 278 L N 0.619 121.847 121.223 0.007 0.000 2.083 278 L HA -0.231 4.110 4.340 0.002 0.000 0.209 278 L C 2.514 179.385 176.870 0.002 0.000 1.083 278 L CA 1.259 56.101 54.840 0.003 0.000 0.752 278 L CB -0.241 41.817 42.059 -0.001 0.000 0.899 278 L HN 0.143 nan 8.230 nan 0.000 0.433 279 Q N -0.947 118.856 119.800 0.004 0.000 2.187 279 Q HA -0.152 4.189 4.340 0.002 0.000 0.199 279 Q C 2.165 178.166 176.000 0.001 0.000 0.957 279 Q CA 0.998 56.803 55.803 0.004 0.000 0.857 279 Q CB 0.143 28.886 28.738 0.008 0.000 0.929 279 Q HN 0.593 nan 8.270 nan 0.000 0.453 280 Q N -0.116 119.684 119.800 -0.001 0.000 2.200 280 Q HA 0.088 4.430 4.340 0.002 0.000 0.197 280 Q C 1.037 177.030 176.000 -0.011 0.000 0.953 280 Q CA 0.489 56.288 55.803 -0.007 0.000 0.851 280 Q CB -0.054 28.677 28.738 -0.011 0.000 0.938 280 Q HN 0.219 nan 8.270 nan 0.000 0.488 281 G N 0.845 109.639 108.800 -0.009 0.000 2.732 281 G HA2 0.062 4.023 3.960 0.002 0.000 0.244 281 G HA3 0.062 4.023 3.960 0.002 0.000 0.244 281 G C 0.233 175.128 174.900 -0.009 0.000 1.226 281 G CA -0.216 44.878 45.100 -0.011 0.000 0.860 281 G HN -0.006 nan 8.290 nan 0.000 0.583 282 R N -0.235 120.259 120.500 -0.010 0.000 2.720 282 R HA 0.438 4.780 4.340 0.002 0.000 0.100 282 R C 1.103 177.399 176.300 -0.006 0.000 1.008 282 R CA 0.308 56.403 56.100 -0.008 0.000 0.823 282 R CB -0.199 30.095 30.300 -0.010 0.000 0.714 282 R HN 0.665 nan 8.270 nan 0.000 0.365 291 P HA 0.116 nan 4.420 nan 0.000 0.229 291 P C 0.574 177.883 177.300 0.014 0.000 1.160 291 P CA 0.446 63.555 63.100 0.015 0.000 0.777 291 P CB 0.276 31.987 31.700 0.019 0.000 0.814 292 R N 0.212 120.708 120.500 -0.006 0.000 2.428 292 R HA 0.572 4.913 4.340 0.002 0.000 0.294 292 R C 0.271 176.560 176.300 -0.018 0.000 1.000 292 R CA -0.069 56.017 56.100 -0.024 0.000 0.960 292 R CB 1.064 31.320 30.300 -0.072 0.000 1.076 292 R HN 0.076 nan 8.270 nan 0.000 0.475 293 T N -0.764 113.783 114.554 -0.011 0.000 2.853 293 T HA 0.273 4.624 4.350 0.002 0.000 0.311 293 T C -0.805 173.892 174.700 -0.005 0.000 1.307 293 T CA -1.010 61.088 62.100 -0.003 0.000 1.019 293 T CB 1.075 69.955 68.868 0.020 0.000 1.264 293 T HN 0.329 nan 8.240 nan 0.000 0.497 294 L N 1.790 123.006 121.223 -0.012 0.000 2.499 294 L HA 0.514 4.855 4.340 0.002 0.000 0.273 294 L C -0.392 176.490 176.870 0.021 0.000 1.195 294 L CA 0.687 55.520 54.840 -0.011 0.000 0.882 294 L CB 0.052 42.099 42.059 -0.019 0.000 1.133 294 L HN 0.870 nan 8.230 nan 0.000 0.483 295 D N 4.719 125.141 120.400 0.037 0.000 2.481 295 D HA 0.393 5.034 4.640 0.002 0.000 0.246 295 D C -1.310 175.023 176.300 0.055 0.000 1.109 295 D CA -0.133 53.905 54.000 0.063 0.000 0.845 295 D CB 0.811 41.669 40.800 0.097 0.000 1.160 295 D HN 0.533 nan 8.370 nan 0.000 0.534 296 L N 3.587 124.847 121.223 0.061 0.000 2.324 296 L HA 0.441 4.782 4.340 0.002 0.000 0.274 296 L C -0.725 176.199 176.870 0.090 0.000 1.012 296 L CA -0.839 54.038 54.840 0.063 0.000 0.859 296 L CB 1.354 43.446 42.059 0.054 0.000 1.224 296 L HN 0.248 nan 8.230 nan 0.000 0.429 297 D N 3.960 124.417 120.400 0.095 0.000 2.308 297 D HA 0.422 5.063 4.640 0.002 0.000 0.242 297 D C 0.072 176.453 176.300 0.135 0.000 1.059 297 D CA -0.197 53.888 54.000 0.142 0.000 0.830 297 D CB 2.462 43.333 40.800 0.118 0.000 1.161 297 D HN 0.266 nan 8.370 nan 0.000 0.494 298 I N 3.260 123.935 120.570 0.174 0.000 2.421 298 I HA 0.058 4.229 4.170 0.002 0.000 0.291 298 I C 1.683 177.919 176.117 0.198 0.000 1.089 298 I CA -0.030 61.374 61.300 0.173 0.000 1.354 298 I CB 0.653 38.758 38.000 0.175 0.000 1.413 298 I HN 0.305 nan 8.210 nan 0.000 0.513 299 M N 5.815 125.508 119.600 0.156 0.000 2.191 299 M HA 0.146 4.627 4.480 0.002 0.000 0.262 299 M C 0.226 176.602 176.300 0.127 0.000 1.083 299 M CA 1.438 56.818 55.300 0.133 0.000 1.154 299 M CB 0.289 32.919 32.600 0.050 0.000 1.344 299 M HN 0.416 nan 8.290 nan 0.000 0.431 300 L N -1.239 120.065 121.223 0.136 0.000 2.409 300 L HA 0.436 4.777 4.340 0.002 0.000 0.262 300 L C -1.551 175.439 176.870 0.202 0.000 0.992 300 L CA -0.639 54.272 54.840 0.117 0.000 0.817 300 L CB 2.759 44.823 42.059 0.009 0.000 1.350 300 L HN -0.050 nan 8.230 nan 0.000 0.411 301 F N 1.988 121.960 119.950 0.037 0.000 2.513 301 F HA 0.629 5.157 4.527 0.001 0.000 0.358 301 F C 0.835 176.642 175.800 0.010 0.000 1.118 301 F CA 0.300 58.310 58.000 0.016 0.000 1.037 301 F CB 0.988 39.998 39.000 0.017 0.000 1.276 301 F HN 0.681 nan 8.300 nan 0.000 0.446 302 G N 5.045 113.704 108.800 -0.235 0.000 2.614 302 G HA2 -0.441 3.521 3.960 0.002 0.000 0.303 302 G HA3 -0.441 3.521 3.960 0.002 0.000 0.303 302 G C 0.353 175.259 174.900 0.009 0.000 1.270 302 G CA 0.766 45.792 45.100 -0.124 0.000 0.988 302 G HN 0.771 nan 8.290 nan 0.000 0.551 303 N N 1.848 120.571 118.700 0.039 0.000 2.321 303 N HA 0.245 4.987 4.740 0.002 0.000 0.242 303 N C 0.023 175.585 175.510 0.087 0.000 1.141 303 N CA 0.387 53.469 53.050 0.054 0.000 0.864 303 N CB 0.120 38.632 38.487 0.041 0.000 1.100 303 N HN 0.592 nan 8.380 nan 0.000 0.510 304 E N -0.322 119.959 120.200 0.135 0.000 2.331 304 E HA 0.181 4.533 4.350 0.002 0.000 0.272 304 E C -0.542 176.128 176.600 0.116 0.000 1.036 304 E CA -0.482 56.002 56.400 0.139 0.000 0.864 304 E CB 2.013 31.835 29.700 0.203 0.000 1.035 304 E HN -0.074 nan 8.360 nan 0.000 0.408 305 V N 4.841 124.806 119.914 0.085 0.000 2.407 305 V HA 0.339 4.460 4.120 0.002 0.000 0.278 305 V C 0.035 176.157 176.094 0.047 0.000 1.037 305 V CA -0.339 62.005 62.300 0.072 0.000 0.900 305 V CB 0.580 32.441 31.823 0.064 0.000 0.983 305 V HN 0.495 nan 8.190 nan 0.000 0.459 306 I N 4.939 125.533 120.570 0.040 0.000 2.533 306 I HA 0.530 4.701 4.170 0.002 0.000 0.290 306 I C -0.529 175.593 176.117 0.010 0.000 1.056 306 I CA -0.518 60.787 61.300 0.009 0.000 1.057 306 I CB 2.123 40.110 38.000 -0.021 0.000 1.240 306 I HN 0.494 nan 8.210 nan 0.000 0.423 307 N N 4.615 123.314 118.700 -0.002 0.000 2.726 307 N HA 0.191 4.932 4.740 0.002 0.000 0.253 307 N C -0.607 174.893 175.510 -0.017 0.000 1.530 307 N CA -0.216 52.831 53.050 -0.006 0.000 0.772 307 N CB 1.897 40.385 38.487 0.002 0.000 1.220 307 N HN 0.762 nan 8.380 nan 0.000 0.508 308 T N -2.736 111.803 114.554 -0.026 0.000 2.919 308 T HA 0.414 4.765 4.350 0.002 0.000 0.282 308 T C 1.238 175.918 174.700 -0.034 0.000 1.020 308 T CA -0.399 61.683 62.100 -0.030 0.000 0.994 308 T CB 1.668 70.515 68.868 -0.035 0.000 1.180 308 T HN -0.078 nan 8.240 nan 0.000 0.566 309 E N -0.108 120.072 120.200 -0.034 0.000 2.118 309 E HA -0.082 4.269 4.350 0.002 0.000 0.195 309 E C 2.273 178.849 176.600 -0.041 0.000 0.992 309 E CA 1.328 57.706 56.400 -0.037 0.000 0.804 309 E CB -0.112 29.569 29.700 -0.031 0.000 0.741 309 E HN 0.491 nan 8.360 nan 0.000 0.458 310 R N -0.734 119.744 120.500 -0.038 0.000 2.189 310 R HA 0.263 4.604 4.340 0.002 0.000 0.203 310 R C 0.099 176.379 176.300 -0.034 0.000 1.012 310 R CA 0.315 56.393 56.100 -0.036 0.000 1.015 310 R CB 0.481 30.761 30.300 -0.034 0.000 0.938 310 R HN 0.086 nan 8.270 nan 0.000 0.472 311 L N 0.621 121.823 121.223 -0.036 0.000 2.438 311 L HA 0.335 4.676 4.340 0.002 0.000 0.270 311 L C -1.080 175.779 176.870 -0.019 0.000 0.972 311 L CA -0.455 54.370 54.840 -0.025 0.000 0.831 311 L CB 2.732 44.768 42.059 -0.038 0.000 1.273 311 L HN -0.114 nan 8.230 nan 0.000 0.405 312 T N 2.825 117.376 114.554 -0.004 0.000 2.809 312 T HA 0.563 4.915 4.350 0.002 0.000 0.296 312 T C -0.547 174.191 174.700 0.063 0.000 1.015 312 T CA -0.372 61.738 62.100 0.016 0.000 0.954 312 T CB 1.565 70.432 68.868 -0.002 0.000 0.950 312 T HN 0.145 nan 8.240 nan 0.000 0.450 313 V N 6.132 126.091 119.914 0.075 0.000 2.531 313 V HA 0.410 4.531 4.120 0.002 0.000 0.301 313 V C -2.384 173.784 176.094 0.123 0.000 1.034 313 V CA -2.410 59.958 62.300 0.115 0.000 0.865 313 V CB 1.972 33.862 31.823 0.112 0.000 0.995 313 V HN 0.604 nan 8.190 nan 0.000 0.424 314 P HA -0.002 nan 4.420 nan 0.000 0.266 314 P C -0.046 177.383 177.300 0.215 0.000 1.193 314 P CA 0.103 63.323 63.100 0.200 0.000 0.770 314 P CB 0.180 32.066 31.700 0.311 0.000 0.836 315 H N 3.382 122.529 119.070 0.127 0.000 3.115 315 H HA -0.152 4.405 4.556 0.002 0.000 0.324 315 H C 0.863 176.258 175.328 0.110 0.000 1.007 315 H CA 0.526 56.655 56.048 0.135 0.000 1.385 315 H CB 0.426 30.241 29.762 0.089 0.000 1.351 315 H HN 0.512 nan 8.280 nan 0.000 0.592 316 Y N 3.252 123.371 120.300 -0.302 0.000 2.333 316 Y HA -0.109 4.442 4.550 0.002 0.000 0.290 316 Y C 1.175 177.059 175.900 -0.026 0.000 1.144 316 Y CA 1.475 59.492 58.100 -0.138 0.000 1.228 316 Y CB -0.092 38.262 38.460 -0.176 0.000 0.985 316 Y HN 0.537 nan 8.280 nan 0.000 0.542 317 D N -0.286 119.601 120.400 -0.855 0.000 2.469 317 D HA 0.051 4.692 4.640 0.002 0.000 0.215 317 D C 1.916 178.076 176.300 -0.233 0.000 1.154 317 D CA 0.442 54.084 54.000 -0.595 0.000 0.832 317 D CB -0.191 40.051 40.800 -0.929 0.000 1.008 317 D HN 0.503 nan 8.370 nan 0.000 0.506 318 M N -0.823 118.761 119.600 -0.027 0.000 2.202 318 M HA -0.076 4.405 4.480 0.002 0.000 0.262 318 M C 1.362 177.535 176.300 -0.212 0.000 1.063 318 M CA 1.320 56.520 55.300 -0.167 0.000 1.097 318 M CB -0.360 32.205 32.600 -0.060 0.000 1.382 318 M HN -0.200 nan 8.290 nan 0.000 0.413 319 K N 0.566 120.887 120.400 -0.132 0.000 2.504 319 K HA 0.035 4.357 4.320 0.002 0.000 0.195 319 K C 0.842 177.393 176.600 -0.082 0.000 1.036 319 K CA 0.498 56.708 56.287 -0.129 0.000 0.984 319 K CB -0.195 32.221 32.500 -0.141 0.000 0.788 319 K HN 0.478 nan 8.250 nan 0.000 0.488 320 N N 0.770 119.373 118.700 -0.161 0.000 2.236 320 N HA 0.036 4.777 4.740 0.002 0.000 0.196 320 N C -0.500 174.763 175.510 -0.411 0.000 1.114 320 N CA 0.276 53.265 53.050 -0.102 0.000 0.859 320 N CB 0.656 39.078 38.487 -0.109 0.000 0.982 320 N HN 0.050 nan 8.380 nan 0.000 0.493 321 R N -0.401 119.666 120.500 -0.723 0.000 2.422 321 R HA 0.321 4.662 4.340 0.002 0.000 0.307 321 R C 1.121 176.727 176.300 -1.157 0.000 1.004 321 R CA -0.384 55.083 56.100 -1.055 0.000 0.882 321 R CB 1.204 30.685 30.300 -1.365 0.000 1.164 321 R HN -0.076 nan 8.270 nan 0.000 0.489 322 G N 2.585 110.660 108.800 -1.209 0.000 2.450 322 G HA2 -0.292 3.669 3.960 0.002 0.000 0.220 322 G HA3 -0.292 3.669 3.960 0.002 0.000 0.220 322 G C 1.081 175.795 174.900 -0.310 0.000 1.130 322 G CA 0.695 45.349 45.100 -0.743 0.000 0.760 322 G HN 0.666 nan 8.290 nan 0.000 0.557 323 F N -0.451 119.376 119.950 -0.206 0.000 2.546 323 F HA 0.292 4.820 4.527 0.003 0.000 0.298 323 F C 2.269 177.980 175.800 -0.148 0.000 1.120 323 F CA 0.484 58.404 58.000 -0.133 0.000 1.456 323 F CB -0.298 38.628 39.000 -0.122 0.000 1.088 323 F HN 0.094 nan 8.300 nan 0.000 0.572 324 M N -0.050 119.314 119.600 -0.394 0.000 2.557 324 M HA 0.116 4.597 4.480 0.002 0.000 0.262 324 M C 2.127 178.308 176.300 -0.198 0.000 1.168 324 M CA 0.892 56.047 55.300 -0.243 0.000 1.194 324 M CB -0.299 32.072 32.600 -0.380 0.000 1.311 324 M HN 0.195 nan 8.290 nan 0.000 0.489 325 L N -1.325 119.704 121.223 -0.324 0.000 2.109 325 L HA -0.135 4.206 4.340 0.002 0.000 0.207 325 L C 2.143 178.903 176.870 -0.183 0.000 1.086 325 L CA 1.456 56.126 54.840 -0.284 0.000 0.760 325 L CB -0.521 41.256 42.059 -0.471 0.000 0.910 325 L HN 0.418 nan 8.230 nan 0.000 0.437 326 W N 0.575 121.788 121.300 -0.145 0.000 2.381 326 W HA -0.090 4.572 4.660 0.003 0.000 0.301 326 W C -0.317 176.166 176.519 -0.060 0.000 1.205 326 W CA 0.285 57.577 57.345 -0.088 0.000 1.285 326 W CB -1.429 27.902 29.460 -0.216 0.000 1.133 326 W HN 0.111 nan 8.180 nan 0.000 0.521 327 P HA -0.166 nan 4.420 nan 0.000 0.219 327 P C 1.634 179.047 177.300 0.189 0.000 1.150 327 P CA 1.137 64.347 63.100 0.184 0.000 0.814 327 P CB -0.169 31.653 31.700 0.204 0.000 0.787 328 L N -1.236 120.055 121.223 0.114 0.000 2.027 328 L HA -0.066 4.275 4.340 0.002 0.000 0.206 328 L C 2.162 179.079 176.870 0.077 0.000 1.074 328 L CA 1.730 56.595 54.840 0.042 0.000 0.745 328 L CB -1.503 40.521 42.059 -0.058 0.000 0.898 328 L HN -0.143 nan 8.230 nan 0.000 0.433 329 F N 0.571 120.522 119.950 0.002 0.000 2.269 329 F HA -0.185 4.343 4.527 0.002 0.000 0.301 329 F C 2.433 178.301 175.800 0.114 0.000 1.082 329 F CA 1.791 59.818 58.000 0.044 0.000 1.360 329 F CB -0.263 38.777 39.000 0.066 0.000 1.041 329 F HN 0.374 nan 8.300 nan 0.000 0.512 330 E N 0.704 120.998 120.200 0.157 0.000 2.077 330 E HA -0.237 4.115 4.350 0.002 0.000 0.193 330 E C 2.080 178.682 176.600 0.003 0.000 0.989 330 E CA 2.031 58.488 56.400 0.095 0.000 0.800 330 E CB -0.340 29.511 29.700 0.252 0.000 0.746 330 E HN 0.667 nan 8.360 nan 0.000 0.452 331 I N -3.490 117.106 120.570 0.043 0.000 3.783 331 I HA 0.351 4.523 4.170 0.002 0.000 0.310 331 I C 0.727 176.852 176.117 0.013 0.000 1.274 331 I CA 0.195 61.524 61.300 0.048 0.000 1.294 331 I CB 0.928 39.003 38.000 0.126 0.000 1.051 331 I HN 0.006 nan 8.210 nan 0.000 0.435 332 A N 2.104 124.882 122.820 -0.070 0.000 3.453 332 A HA 0.486 4.807 4.320 0.002 0.000 0.262 332 A C -2.003 175.496 177.584 -0.142 0.000 1.026 332 A CA -0.625 51.349 52.037 -0.104 0.000 0.938 332 A CB -0.220 18.639 19.000 -0.235 0.000 1.246 332 A HN 0.087 nan 8.150 nan 0.000 0.546 333 P HA -0.125 nan 4.420 nan 0.000 0.222 333 P C 0.531 177.822 177.300 -0.016 0.000 1.147 333 P CA 1.239 64.117 63.100 -0.370 0.000 0.790 333 P CB 0.369 31.706 31.700 -0.605 0.000 0.780 334 E N -0.675 119.512 120.200 -0.022 0.000 2.437 334 E HA 0.084 4.435 4.350 0.002 0.000 0.189 334 E C 0.598 177.216 176.600 0.031 0.000 1.054 334 E CA -0.629 55.787 56.400 0.027 0.000 0.874 334 E CB -0.338 29.369 29.700 0.011 0.000 1.011 334 E HN 0.192 nan 8.360 nan 0.000 0.474 335 L N 1.691 122.918 121.223 0.007 0.000 2.525 335 L HA -0.021 4.320 4.340 0.002 0.000 0.278 335 L C -0.324 176.573 176.870 0.045 0.000 1.218 335 L CA 0.129 54.943 54.840 -0.043 0.000 0.878 335 L CB 0.677 42.622 42.059 -0.191 0.000 1.127 335 L HN -0.238 nan 8.230 nan 0.000 0.492 336 V N 6.093 126.024 119.914 0.030 0.000 2.417 336 V HA 0.345 4.467 4.120 0.002 0.000 0.291 336 V C 0.107 176.258 176.094 0.096 0.000 1.024 336 V CA -0.740 61.626 62.300 0.109 0.000 0.861 336 V CB 1.079 32.946 31.823 0.073 0.000 0.985 336 V HN 0.480 nan 8.190 nan 0.000 0.436 337 F N 5.372 125.320 119.950 -0.004 0.000 2.406 337 F HA 0.318 4.845 4.527 0.001 0.000 0.327 337 F C -0.954 174.857 175.800 0.020 0.000 1.153 337 F CA -1.526 56.478 58.000 0.007 0.000 1.218 337 F CB 0.392 39.391 39.000 -0.002 0.000 1.215 337 F HN 0.351 nan 8.300 nan 0.000 0.570 338 P HA -0.208 nan 4.420 nan 0.000 0.217 338 P C 0.767 178.135 177.300 0.114 0.000 1.151 338 P CA 1.808 64.980 63.100 0.121 0.000 0.849 338 P CB 0.023 31.792 31.700 0.115 0.000 0.787 339 D N -2.367 118.115 120.400 0.136 0.000 2.339 339 D HA 0.081 4.723 4.640 0.002 0.000 0.217 339 D C 1.348 177.685 176.300 0.062 0.000 1.050 339 D CA 0.623 54.672 54.000 0.081 0.000 0.856 339 D CB -0.632 40.206 40.800 0.064 0.000 0.922 339 D HN 0.250 nan 8.370 nan 0.000 0.518 340 G N 0.238 109.090 108.800 0.086 0.000 2.176 340 G HA2 -0.260 3.702 3.960 0.002 0.000 0.232 340 G HA3 -0.260 3.702 3.960 0.002 0.000 0.232 340 G C -0.036 174.892 174.900 0.047 0.000 0.986 340 G CA -0.050 45.087 45.100 0.060 0.000 0.643 340 G HN 0.450 nan 8.290 nan 0.000 0.522 341 E N 0.175 120.397 120.200 0.036 0.000 2.390 341 E HA 0.527 4.878 4.350 0.002 0.000 0.261 341 E C 0.327 176.958 176.600 0.051 0.000 1.076 341 E CA 0.111 56.483 56.400 -0.047 0.000 0.905 341 E CB 0.389 29.942 29.700 -0.244 0.000 0.984 341 E HN 0.364 nan 8.360 nan 0.000 0.427 342 M N 2.200 121.813 119.600 0.022 0.000 2.404 342 M HA 0.160 4.641 4.480 0.002 0.000 0.338 342 M C 0.450 176.814 176.300 0.106 0.000 1.150 342 M CA -0.475 54.893 55.300 0.113 0.000 1.016 342 M CB 1.037 33.676 32.600 0.066 0.000 1.672 342 M HN 0.446 nan 8.290 nan 0.000 0.448 343 L N 2.284 123.664 121.223 0.261 0.000 2.042 343 L HA -0.098 4.243 4.340 0.002 0.000 0.210 343 L C 2.359 179.248 176.870 0.032 0.000 1.076 343 L CA 2.054 57.034 54.840 0.233 0.000 0.749 343 L CB -0.598 41.630 42.059 0.281 0.000 0.893 343 L HN 0.875 nan 8.230 nan 0.000 0.432 344 R N -0.779 119.770 120.500 0.081 0.000 2.115 344 R HA -0.206 4.135 4.340 0.002 0.000 0.230 344 R C 2.286 178.540 176.300 -0.077 0.000 1.111 344 R CA 1.628 57.713 56.100 -0.026 0.000 0.976 344 R CB -0.328 30.055 30.300 0.137 0.000 0.870 344 R HN 0.687 nan 8.270 nan 0.000 0.445 345 Q N 0.639 120.409 119.800 -0.050 0.000 2.084 345 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 345 Q C 2.064 178.012 176.000 -0.086 0.000 0.978 345 Q CA 1.704 57.471 55.803 -0.061 0.000 0.844 345 Q CB -0.114 28.582 28.738 -0.069 0.000 0.898 345 Q HN 0.452 nan 8.270 nan 0.000 0.426 346 I N 0.675 121.155 120.570 -0.149 0.000 2.226 346 I HA -0.306 3.866 4.170 0.002 0.000 0.245 346 I C 2.257 178.259 176.117 -0.191 0.000 1.100 346 I CA 0.958 62.146 61.300 -0.187 0.000 1.374 346 I CB -0.125 37.728 38.000 -0.245 0.000 1.057 346 I HN 0.241 nan 8.210 nan 0.000 0.413 347 L N -0.557 120.516 121.223 -0.251 0.000 2.156 347 L HA -0.207 4.135 4.340 0.002 0.000 0.208 347 L C 2.619 179.333 176.870 -0.260 0.000 1.095 347 L CA 1.156 55.780 54.840 -0.360 0.000 0.770 347 L CB -0.626 41.009 42.059 -0.706 0.000 0.914 347 L HN 0.306 nan 8.230 nan 0.000 0.439 348 H N -0.593 118.326 119.070 -0.251 0.000 2.389 348 H HA -0.144 4.413 4.556 0.002 0.000 0.299 348 H C 2.155 177.380 175.328 -0.171 0.000 1.081 348 H CA 2.033 57.979 56.048 -0.170 0.000 1.345 348 H CB 0.181 29.872 29.762 -0.120 0.000 1.393 348 H HN 0.085 nan 8.280 nan 0.000 0.520 349 T N 0.514 115.001 114.554 -0.111 0.000 2.737 349 T HA -0.058 4.293 4.350 0.002 0.000 0.265 349 T C 1.878 176.407 174.700 -0.286 0.000 1.038 349 T CA 1.088 63.090 62.100 -0.164 0.000 1.144 349 T CB 0.062 68.859 68.868 -0.118 0.000 0.866 349 T HN 0.266 nan 8.240 nan 0.000 0.434 350 R N 0.645 120.905 120.500 -0.401 0.000 2.210 350 R HA 0.400 4.742 4.340 0.002 0.000 0.203 350 R C 1.366 177.248 176.300 -0.697 0.000 1.010 350 R CA 0.608 56.314 56.100 -0.657 0.000 1.008 350 R CB -0.686 28.909 30.300 -1.175 0.000 0.923 350 R HN 0.382 nan 8.270 nan 0.000 0.469 351 A N 1.387 123.918 122.820 -0.481 0.000 2.739 351 A HA -0.214 4.107 4.320 0.002 0.000 0.296 351 A C -0.300 177.182 177.584 -0.170 0.000 1.488 351 A CA 0.357 52.236 52.037 -0.265 0.000 0.746 351 A CB -2.562 16.316 19.000 -0.204 0.000 1.047 351 A HN 0.197 nan 8.150 nan 0.000 0.477 352 F N 0.934 120.893 119.950 0.014 0.000 2.518 352 F HA 0.332 4.860 4.527 0.002 0.000 0.359 352 F C 1.107 177.091 175.800 0.306 0.000 1.118 352 F CA 0.095 58.167 58.000 0.121 0.000 1.287 352 F CB 0.334 39.379 39.000 0.075 0.000 1.132 352 F HN 0.351 nan 8.300 nan 0.000 0.587 353 D N 2.720 123.360 120.400 0.400 0.000 2.449 353 D HA 0.015 4.657 4.640 0.002 0.000 0.236 353 D C 0.247 176.689 176.300 0.236 0.000 1.149 353 D CA 0.216 54.366 54.000 0.249 0.000 0.878 353 D CB 0.532 41.427 40.800 0.158 0.000 1.198 353 D HN 0.358 nan 8.370 nan 0.000 0.446 354 K N 1.083 121.437 120.400 -0.076 0.000 2.180 354 K HA 0.282 4.603 4.320 0.002 0.000 0.251 354 K C 0.137 176.598 176.600 -0.231 0.000 1.014 354 K CA -0.432 55.554 56.287 -0.501 0.000 0.913 354 K CB 0.600 32.784 32.500 -0.527 0.000 1.008 354 K HN 0.283 nan 8.250 nan 0.000 0.490 355 L N 1.611 122.661 121.223 -0.288 0.000 2.399 355 L HA 0.230 4.571 4.340 0.002 0.000 0.265 355 L C 0.387 177.327 176.870 0.118 0.000 1.089 355 L CA -1.048 53.789 54.840 -0.005 0.000 0.802 355 L CB 0.493 42.558 42.059 0.010 0.000 1.180 355 L HN 0.502 nan 8.230 nan 0.000 0.454 356 N N 1.529 120.329 118.700 0.167 0.000 2.530 356 N HA 0.170 4.912 4.740 0.002 0.000 0.273 356 N C -0.440 175.219 175.510 0.249 0.000 1.173 356 N CA -0.316 52.828 53.050 0.156 0.000 0.967 356 N CB 1.011 39.557 38.487 0.099 0.000 1.109 356 N HN 0.364 nan 8.380 nan 0.000 0.453 357 K N 0.804 121.285 120.400 0.135 0.000 2.185 357 K HA 0.147 4.468 4.320 0.002 0.000 0.271 357 K C 0.607 177.284 176.600 0.128 0.000 1.013 357 K CA -0.463 55.867 56.287 0.071 0.000 0.943 357 K CB 1.466 33.950 32.500 -0.027 0.000 0.998 357 K HN 0.529 nan 8.250 nan 0.000 0.468 358 W N 0.000 121.306 121.300 0.011 0.000 2.388 358 W HA 0.000 4.661 4.660 0.002 0.000 0.303 358 W CA 0.000 57.380 57.345 0.058 0.000 1.226 358 W CB 0.000 29.540 29.460 0.133 0.000 1.126 358 W HN 0.000 nan 8.180 nan 0.000 0.535