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 1tmm_1_B DATA FIRST_RESID 201 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERAG 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 0.000 174.499 174.700 -0.335 0.000 1.109 201 T CA 0.000 61.925 62.100 -0.291 0.000 1.349 201 T CB 0.000 68.562 68.868 -0.510 0.000 0.612 202 V N 2.248 121.959 119.914 -0.339 0.000 2.406 202 V HA 0.737 4.859 4.120 0.004 0.000 0.272 202 V C 0.456 176.285 176.094 -0.441 0.000 1.043 202 V CA -0.440 61.641 62.300 -0.365 0.000 0.915 202 V CB 0.939 32.574 31.823 -0.314 0.000 0.988 202 V HN 1.118 nan 8.190 nan 0.000 0.466 203 A N 5.102 127.676 122.820 -0.409 0.000 2.317 203 A HA 0.809 5.131 4.320 0.004 0.000 0.327 203 A C -1.247 176.153 177.584 -0.306 0.000 1.178 203 A CA -0.454 51.441 52.037 -0.236 0.000 0.817 203 A CB 0.638 19.625 19.000 -0.021 0.000 1.189 203 A HN 0.707 nan 8.150 nan 0.000 0.489 204 Y N 1.466 121.769 120.300 0.006 0.000 2.331 204 Y HA 0.562 5.115 4.550 0.005 0.000 0.338 204 Y C 0.060 175.988 175.900 0.046 0.000 0.992 204 Y CA -0.175 57.931 58.100 0.011 0.000 1.121 204 Y CB 1.474 39.921 38.460 -0.023 0.000 1.184 204 Y HN 0.470 nan 8.280 nan 0.000 0.469 205 I N 3.214 123.888 120.570 0.174 0.000 2.436 205 I HA 0.588 4.760 4.170 0.004 0.000 0.289 205 I C -0.346 175.845 176.117 0.123 0.000 1.010 205 I CA -1.019 60.360 61.300 0.132 0.000 1.098 205 I CB 1.707 39.764 38.000 0.095 0.000 1.266 205 I HN 0.654 nan 8.210 nan 0.000 0.434 206 A N 7.693 130.571 122.820 0.096 0.000 2.331 206 A HA 0.762 5.085 4.320 0.004 0.000 0.283 206 A C -0.455 177.177 177.584 0.079 0.000 1.142 206 A CA -0.299 51.786 52.037 0.081 0.000 0.812 206 A CB 0.280 19.299 19.000 0.031 0.000 1.074 206 A HN 0.671 nan 8.150 nan 0.000 0.497 207 I N 2.134 122.753 120.570 0.081 0.000 2.378 207 I HA 0.575 4.747 4.170 0.004 0.000 0.291 207 I C 0.633 176.780 176.117 0.049 0.000 0.992 207 I CA -0.308 61.020 61.300 0.048 0.000 1.154 207 I CB 2.156 40.162 38.000 0.009 0.000 1.315 207 I HN 0.699 nan 8.210 nan 0.000 0.448 208 G N 2.933 111.768 108.800 0.058 0.000 2.571 208 G HA2 0.619 4.582 3.960 0.004 0.000 0.304 208 G HA3 0.619 4.582 3.960 0.004 0.000 0.304 208 G C -1.537 173.437 174.900 0.124 0.000 1.314 208 G CA -0.485 44.688 45.100 0.120 0.000 0.975 208 G HN 0.485 nan 8.290 nan 0.000 0.485 209 S N 0.103 115.862 115.700 0.098 0.000 2.572 209 S HA 0.497 4.970 4.470 0.004 0.000 0.274 209 S C -0.364 174.075 174.600 -0.268 0.000 1.150 209 S CA -0.738 57.416 58.200 -0.077 0.000 0.944 209 S CB 1.252 64.353 63.200 -0.165 0.000 1.071 209 S HN 0.911 nan 8.310 nan 0.000 0.479 210 N N 4.059 122.485 118.700 -0.456 0.000 2.305 210 N HA 0.274 5.016 4.740 0.004 0.000 0.248 210 N C -1.054 174.298 175.510 -0.264 0.000 1.290 210 N CA -0.207 52.529 53.050 -0.522 0.000 0.873 210 N CB 0.181 38.006 38.487 -1.103 0.000 1.261 210 N HN 0.391 nan 8.380 nan 0.000 0.504 211 L N 0.389 121.509 121.223 -0.173 0.000 2.434 211 L HA 0.737 5.079 4.340 0.004 0.000 0.260 211 L C -0.467 176.362 176.870 -0.068 0.000 0.983 211 L CA 0.009 54.789 54.840 -0.100 0.000 0.820 211 L CB 1.938 43.944 42.059 -0.088 0.000 1.361 211 L HN 0.280 nan 8.230 nan 0.000 0.410 212 A N 3.002 125.798 122.820 -0.040 0.000 2.578 212 A HA -0.023 4.299 4.320 0.004 0.000 0.298 212 A C 0.538 178.104 177.584 -0.029 0.000 1.472 212 A CA 0.938 52.959 52.037 -0.028 0.000 0.734 212 A CB -2.217 16.765 19.000 -0.029 0.000 1.091 212 A HN 1.643 nan 8.150 nan 0.000 0.426 213 S N -2.491 113.201 115.700 -0.013 0.000 3.734 213 S HA -0.107 4.365 4.470 0.004 0.000 0.531 213 S C -0.918 173.643 174.600 -0.065 0.000 0.757 213 S CA 0.376 58.577 58.200 0.001 0.000 1.388 213 S CB -0.988 62.216 63.200 0.007 0.000 0.878 213 S HN 0.677 nan 8.310 nan 0.000 0.735 214 P HA -0.152 nan 4.420 nan 0.000 0.217 214 P C 1.706 178.746 177.300 -0.433 0.000 1.151 214 P CA 0.648 63.572 63.100 -0.294 0.000 0.849 214 P CB 0.141 31.596 31.700 -0.408 0.000 0.787 215 L N -0.117 120.862 121.223 -0.408 0.000 2.046 215 L HA -0.164 4.179 4.340 0.004 0.000 0.208 215 L C 1.975 178.712 176.870 -0.223 0.000 1.077 215 L CA 2.057 56.658 54.840 -0.399 0.000 0.747 215 L CB -1.305 40.672 42.059 -0.137 0.000 0.896 215 L HN -0.166 nan 8.230 nan 0.000 0.432 216 E N -0.782 119.347 120.200 -0.118 0.000 2.106 216 E HA -0.183 4.170 4.350 0.004 0.000 0.192 216 E C 2.212 178.750 176.600 -0.103 0.000 0.984 216 E CA 0.904 57.258 56.400 -0.076 0.000 0.806 216 E CB -0.195 29.485 29.700 -0.034 0.000 0.750 216 E HN 0.491 nan 8.360 nan 0.000 0.458 217 Q N -0.081 119.638 119.800 -0.135 0.000 2.084 217 Q HA -0.090 4.252 4.340 0.004 0.000 0.202 217 Q C 2.331 178.236 176.000 -0.158 0.000 0.978 217 Q CA 1.130 56.857 55.803 -0.127 0.000 0.844 217 Q CB -0.365 28.295 28.738 -0.129 0.000 0.898 217 Q HN 0.250 nan 8.270 nan 0.000 0.426 218 V N 2.066 121.821 119.914 -0.264 0.000 2.427 218 V HA -0.198 3.924 4.120 0.004 0.000 0.248 218 V C 1.960 177.926 176.094 -0.213 0.000 1.051 218 V CA 1.482 63.590 62.300 -0.320 0.000 1.048 218 V CB -0.536 30.903 31.823 -0.640 0.000 0.666 218 V HN 0.321 nan 8.190 nan 0.000 0.456 219 N N 0.558 119.161 118.700 -0.161 0.000 2.188 219 N HA -0.090 4.653 4.740 0.004 0.000 0.184 219 N C 1.896 177.395 175.510 -0.017 0.000 1.018 219 N CA 1.574 54.608 53.050 -0.028 0.000 0.858 219 N CB -0.317 38.178 38.487 0.015 0.000 0.989 219 N HN 0.489 nan 8.380 nan 0.000 0.426 220 A N 0.880 123.677 122.820 -0.037 0.000 1.930 220 A HA 0.051 4.373 4.320 0.004 0.000 0.217 220 A C 2.338 179.911 177.584 -0.018 0.000 1.175 220 A CA 1.753 53.777 52.037 -0.021 0.000 0.627 220 A CB -0.647 18.338 19.000 -0.026 0.000 0.815 220 A HN 0.304 nan 8.150 nan 0.000 0.443 221 A N -0.283 122.516 122.820 -0.034 0.000 1.930 221 A HA 0.023 4.345 4.320 0.004 0.000 0.217 221 A C 2.139 179.722 177.584 -0.002 0.000 1.175 221 A CA 1.342 53.366 52.037 -0.020 0.000 0.627 221 A CB -0.539 18.438 19.000 -0.037 0.000 0.815 221 A HN 0.464 nan 8.150 nan 0.000 0.443 222 L N -0.578 120.646 121.223 0.003 0.000 2.046 222 L HA -0.212 4.130 4.340 0.004 0.000 0.208 222 L C 2.586 179.472 176.870 0.027 0.000 1.077 222 L CA 1.692 56.550 54.840 0.030 0.000 0.747 222 L CB -0.447 41.651 42.059 0.065 0.000 0.896 222 L HN 0.350 nan 8.230 nan 0.000 0.432 223 K N 0.059 120.472 120.400 0.022 0.000 2.057 223 K HA -0.167 4.155 4.320 0.004 0.000 0.207 223 K C 2.231 178.839 176.600 0.012 0.000 1.049 223 K CA 1.476 57.775 56.287 0.019 0.000 0.931 223 K CB -0.299 32.210 32.500 0.016 0.000 0.714 223 K HN 0.293 nan 8.250 nan 0.000 0.440 224 A N 1.497 124.323 122.820 0.009 0.000 1.930 224 A HA -0.113 4.209 4.320 0.004 0.000 0.217 224 A C 2.154 179.738 177.584 0.000 0.000 1.175 224 A CA 1.129 53.170 52.037 0.007 0.000 0.627 224 A CB -0.610 18.397 19.000 0.012 0.000 0.815 224 A HN 0.149 nan 8.150 nan 0.000 0.443 225 L N -0.638 120.588 121.223 0.004 0.000 2.042 225 L HA -0.171 4.171 4.340 0.004 0.000 0.210 225 L C 2.737 179.590 176.870 -0.028 0.000 1.076 225 L CA 1.241 56.078 54.840 -0.006 0.000 0.749 225 L CB -0.671 41.393 42.059 0.009 0.000 0.893 225 L HN 0.494 nan 8.230 nan 0.000 0.432 226 G N -1.287 107.508 108.800 -0.008 0.000 2.534 226 G HA2 -0.183 3.779 3.960 0.004 0.000 0.217 226 G HA3 -0.183 3.779 3.960 0.004 0.000 0.217 226 G C 0.953 175.838 174.900 -0.025 0.000 1.128 226 G CA 0.433 45.532 45.100 -0.002 0.000 0.784 226 G HN 0.289 nan 8.290 nan 0.000 0.542 227 D N 0.191 120.572 120.400 -0.031 0.000 2.340 227 D HA 0.127 4.769 4.640 0.004 0.000 0.220 227 D C 1.046 177.287 176.300 -0.098 0.000 1.039 227 D CA -0.232 53.743 54.000 -0.041 0.000 0.866 227 D CB 0.317 41.109 40.800 -0.013 0.000 0.913 227 D HN 0.278 nan 8.370 nan 0.000 0.523 228 I N 2.185 122.668 120.570 -0.145 0.000 2.710 228 I HA 0.014 4.186 4.170 0.004 0.000 0.286 228 I C -1.948 173.985 176.117 -0.306 0.000 1.181 228 I CA -1.513 59.628 61.300 -0.265 0.000 1.430 228 I CB 0.376 38.226 38.000 -0.249 0.000 1.367 228 I HN -0.310 nan 8.210 nan 0.000 0.577 229 P HA -0.028 nan 4.420 nan 0.000 0.266 229 P C -0.279 176.884 177.300 -0.230 0.000 1.195 229 P CA 0.188 63.150 63.100 -0.232 0.000 0.768 229 P CB 0.271 31.861 31.700 -0.182 0.000 0.838 230 E N -0.891 119.193 120.200 -0.193 0.000 2.586 230 E HA -0.174 4.179 4.350 0.004 0.000 0.259 230 E C -0.657 175.792 176.600 -0.252 0.000 1.107 230 E CA 0.675 56.978 56.400 -0.161 0.000 0.754 230 E CB -1.707 27.951 29.700 -0.070 0.000 1.335 230 E HN 0.390 nan 8.360 nan 0.000 0.411 231 S N -0.808 114.600 115.700 -0.486 0.000 2.540 231 S HA 0.644 5.116 4.470 0.004 0.000 0.275 231 S C -0.928 173.213 174.600 -0.766 0.000 1.123 231 S CA -0.885 57.051 58.200 -0.440 0.000 0.907 231 S CB 1.525 64.573 63.200 -0.253 0.000 1.081 231 S HN 0.302 nan 8.310 nan 0.000 0.476 232 H N 0.146 119.185 119.070 -0.051 0.000 2.974 232 H HA 0.480 5.038 4.556 0.002 0.000 0.366 232 H C -0.736 174.562 175.328 -0.050 0.000 1.155 232 H CA -0.713 55.309 56.048 -0.044 0.000 1.186 232 H CB 0.977 30.715 29.762 -0.040 0.000 1.799 232 H HN 0.456 nan 8.280 nan 0.000 0.541 233 I N 3.382 123.997 120.570 0.074 0.000 2.556 233 I HA -0.062 4.110 4.170 0.004 0.000 0.284 233 I C 0.693 176.821 176.117 0.018 0.000 1.114 233 I CA 0.270 61.585 61.300 0.025 0.000 1.418 233 I CB 0.739 38.756 38.000 0.029 0.000 1.394 233 I HN 0.536 nan 8.210 nan 0.000 0.552 234 L N 4.671 125.882 121.223 -0.019 0.000 2.200 234 L HA 0.138 4.480 4.340 0.004 0.000 0.200 234 L C 0.470 177.333 176.870 -0.011 0.000 1.072 234 L CA 1.024 55.848 54.840 -0.027 0.000 0.787 234 L CB -0.040 41.979 42.059 -0.067 0.000 0.957 234 L HN 0.629 nan 8.230 nan 0.000 0.459 235 T N -0.820 113.733 114.554 -0.001 0.000 2.894 235 T HA 0.578 4.931 4.350 0.004 0.000 0.309 235 T C -1.029 173.703 174.700 0.054 0.000 1.208 235 T CA -0.420 61.696 62.100 0.027 0.000 1.016 235 T CB 2.948 71.843 68.868 0.045 0.000 1.192 235 T HN -0.304 nan 8.240 nan 0.000 0.491 236 V N 2.145 122.095 119.914 0.061 0.000 2.686 236 V HA 0.624 4.746 4.120 0.004 0.000 0.306 236 V C 0.413 176.563 176.094 0.093 0.000 1.065 236 V CA -1.014 61.342 62.300 0.093 0.000 0.894 236 V CB 1.973 33.848 31.823 0.087 0.000 1.004 236 V HN 1.124 nan 8.190 nan 0.000 0.424 237 S N 3.518 119.313 115.700 0.158 0.000 2.617 237 S HA 0.444 4.917 4.470 0.004 0.000 0.259 237 S C 0.451 175.108 174.600 0.095 0.000 1.301 237 S CA -0.414 57.895 58.200 0.181 0.000 0.984 237 S CB 0.988 64.374 63.200 0.310 0.000 0.954 237 S HN 0.686 nan 8.310 nan 0.000 0.572 238 S N 0.440 116.164 115.700 0.040 0.000 2.606 238 S HA 0.381 4.853 4.470 0.004 0.000 0.257 238 S C -0.536 174.010 174.600 -0.090 0.000 1.327 238 S CA -0.173 57.885 58.200 -0.237 0.000 0.984 238 S CB -0.315 62.643 63.200 -0.404 0.000 0.941 238 S HN 0.517 nan 8.310 nan 0.000 0.576 239 F N 1.096 120.853 119.950 -0.320 0.000 2.415 239 F HA 0.478 5.007 4.527 0.003 0.000 0.348 239 F C -0.276 175.360 175.800 -0.273 0.000 1.119 239 F CA -1.471 56.421 58.000 -0.181 0.000 1.069 239 F CB 0.028 38.963 39.000 -0.108 0.000 1.124 239 F HN 0.377 nan 8.300 nan 0.000 0.472 240 Y N 1.297 121.823 120.300 0.375 0.000 2.429 240 Y HA 0.495 5.047 4.550 0.003 0.000 0.342 240 Y C 0.302 176.453 175.900 0.418 0.000 1.004 240 Y CA -1.087 57.214 58.100 0.335 0.000 1.075 240 Y CB 1.788 40.398 38.460 0.249 0.000 1.214 240 Y HN 0.428 nan 8.280 nan 0.000 0.455 241 R N 2.221 123.051 120.500 0.549 0.000 2.207 241 R HA 0.444 4.786 4.340 0.004 0.000 0.334 241 R C -1.016 175.474 176.300 0.316 0.000 1.013 241 R CA -0.231 56.160 56.100 0.484 0.000 0.858 241 R CB 0.377 30.793 30.300 0.194 0.000 1.094 241 R HN 0.866 nan 8.270 nan 0.000 0.457 242 T N 2.368 117.106 114.554 0.307 0.000 2.876 242 T HA 0.541 4.894 4.350 0.004 0.000 0.289 242 T C -2.641 172.168 174.700 0.180 0.000 1.014 242 T CA -2.265 59.964 62.100 0.214 0.000 0.986 242 T CB 2.035 71.008 68.868 0.175 0.000 1.021 242 T HN 0.362 nan 8.240 nan 0.000 0.458 243 P HA 0.324 nan 4.420 nan 0.000 0.274 243 P C -2.630 174.743 177.300 0.121 0.000 1.231 243 P CA -1.655 61.519 63.100 0.124 0.000 0.790 243 P CB -0.606 31.153 31.700 0.097 0.000 0.951 244 P HA 0.009 nan 4.420 nan 0.000 0.268 244 P C 0.852 178.195 177.300 0.071 0.000 1.204 244 P CA -0.226 62.969 63.100 0.159 0.000 0.768 244 P CB 0.473 32.296 31.700 0.205 0.000 0.842 245 L N 3.912 125.135 121.223 -0.000 0.000 2.056 245 L HA 0.035 4.377 4.340 0.004 0.000 0.207 245 L C 1.441 178.369 176.870 0.098 0.000 1.078 245 L CA 2.315 57.215 54.840 0.099 0.000 0.749 245 L CB -1.309 40.872 42.059 0.204 0.000 0.901 245 L HN 0.510 nan 8.230 nan 0.000 0.433 246 G N -1.223 107.630 108.800 0.089 0.000 3.182 246 G HA2 0.304 4.266 3.960 0.004 0.000 0.167 246 G HA3 0.304 4.266 3.960 0.004 0.000 0.167 246 G C -2.356 172.594 174.900 0.083 0.000 1.537 246 G CA -0.392 44.763 45.100 0.091 0.000 1.046 246 G HN 0.198 nan 8.290 nan 0.000 0.580 247 P HA 0.116 nan 4.420 nan 0.000 0.262 247 P C 0.247 177.589 177.300 0.070 0.000 1.182 247 P CA 0.194 63.334 63.100 0.067 0.000 0.761 247 P CB 0.758 32.496 31.700 0.063 0.000 0.795 248 Q N 1.523 121.358 119.800 0.057 0.000 2.378 248 Q HA -0.064 4.278 4.340 0.004 0.000 0.205 248 Q C 0.357 176.385 176.000 0.046 0.000 0.954 248 Q CA 1.030 56.867 55.803 0.055 0.000 0.901 248 Q CB -0.187 28.578 28.738 0.045 0.000 0.981 248 Q HN 0.618 nan 8.270 nan 0.000 0.483 249 D N 1.240 121.663 120.400 0.039 0.000 2.845 249 D HA 0.017 4.660 4.640 0.004 0.000 0.235 249 D C -0.031 176.283 176.300 0.023 0.000 1.158 249 D CA -0.064 53.953 54.000 0.028 0.000 0.990 249 D CB -0.302 40.512 40.800 0.022 0.000 1.094 249 D HN 0.219 nan 8.370 nan 0.000 0.486 250 Q N -1.375 118.440 119.800 0.024 0.000 2.522 250 Q HA 0.555 4.897 4.340 0.004 0.000 0.285 250 Q C -3.307 172.686 176.000 -0.012 0.000 0.982 250 Q CA -1.943 53.862 55.803 0.003 0.000 0.805 250 Q CB 1.047 29.792 28.738 0.012 0.000 1.457 250 Q HN -0.181 nan 8.270 nan 0.000 0.394 251 P HA 0.094 nan 4.420 nan 0.000 0.271 251 P C -0.891 176.378 177.300 -0.052 0.000 1.233 251 P CA -0.120 62.950 63.100 -0.051 0.000 0.789 251 P CB 0.352 32.011 31.700 -0.069 0.000 0.951 252 D N 0.129 120.542 120.400 0.023 0.000 2.423 252 D HA 0.026 4.668 4.640 0.004 0.000 0.238 252 D C -0.199 176.163 176.300 0.104 0.000 1.142 252 D CA 0.704 54.770 54.000 0.109 0.000 0.884 252 D CB -0.046 40.827 40.800 0.122 0.000 1.199 252 D HN 0.253 nan 8.370 nan 0.000 0.438 253 Y N 0.292 120.655 120.300 0.105 0.000 2.320 253 Y HA 0.291 4.843 4.550 0.003 0.000 0.324 253 Y C 0.570 176.588 175.900 0.196 0.000 1.190 253 Y CA -0.646 57.495 58.100 0.069 0.000 1.215 253 Y CB 1.001 39.408 38.460 -0.088 0.000 1.221 253 Y HN 0.194 nan 8.280 nan 0.000 0.486 254 L N 3.717 125.001 121.223 0.102 0.000 2.276 254 L HA 0.390 4.732 4.340 0.004 0.000 0.286 254 L C -1.134 175.754 176.870 0.030 0.000 1.061 254 L CA -0.135 54.634 54.840 -0.118 0.000 0.807 254 L CB 0.265 41.793 42.059 -0.884 0.000 1.177 254 L HN 0.775 nan 8.230 nan 0.000 0.429 255 N N 3.487 122.284 118.700 0.161 0.000 2.314 255 N HA 0.850 5.592 4.740 0.004 0.000 0.304 255 N C -1.189 174.491 175.510 0.284 0.000 1.073 255 N CA -0.382 52.784 53.050 0.192 0.000 0.822 255 N CB 2.122 40.762 38.487 0.254 0.000 1.280 255 N HN 0.701 nan 8.380 nan 0.000 0.489 256 A N 0.657 123.611 122.820 0.224 0.000 2.588 256 A HA 0.926 5.248 4.320 0.004 0.000 0.290 256 A C -1.703 176.016 177.584 0.225 0.000 1.136 256 A CA -0.616 51.599 52.037 0.297 0.000 0.681 256 A CB 1.153 20.311 19.000 0.265 0.000 1.282 256 A HN 0.669 nan 8.150 nan 0.000 0.421 257 A N -0.640 122.322 122.820 0.236 0.000 2.498 257 A HA 0.853 5.176 4.320 0.004 0.000 0.298 257 A C -0.661 177.037 177.584 0.190 0.000 1.075 257 A CA 0.002 52.154 52.037 0.191 0.000 0.714 257 A CB 1.382 20.491 19.000 0.180 0.000 1.299 257 A HN 2.342 nan 8.150 nan 0.000 0.407 258 V N -1.630 118.384 119.914 0.167 0.000 2.876 258 V HA 0.955 5.078 4.120 0.004 0.000 0.312 258 V C -0.029 176.118 176.094 0.089 0.000 1.085 258 V CA -0.423 61.951 62.300 0.124 0.000 0.945 258 V CB 1.351 33.221 31.823 0.078 0.000 1.017 258 V HN 2.012 nan 8.190 nan 0.000 0.428 259 A N 3.821 126.629 122.820 -0.020 0.000 2.290 259 A HA 0.863 5.185 4.320 0.004 0.000 0.310 259 A C -0.861 176.598 177.584 -0.209 0.000 1.202 259 A CA -0.511 51.326 52.037 -0.333 0.000 0.837 259 A CB 0.994 19.760 19.000 -0.391 0.000 1.139 259 A HN 1.408 nan 8.150 nan 0.000 0.509 260 L N 1.771 122.847 121.223 -0.246 0.000 2.349 260 L HA 0.579 4.921 4.340 0.004 0.000 0.278 260 L C -0.233 176.532 176.870 -0.175 0.000 0.996 260 L CA -0.337 54.415 54.840 -0.147 0.000 0.825 260 L CB 1.789 43.795 42.059 -0.089 0.000 1.243 260 L HN 0.772 nan 8.230 nan 0.000 0.412 261 E N 2.712 122.841 120.200 -0.118 0.000 2.259 261 E HA 0.530 4.882 4.350 0.004 0.000 0.281 261 E C -1.000 175.544 176.600 -0.093 0.000 1.027 261 E CA 0.088 56.423 56.400 -0.109 0.000 0.838 261 E CB 1.073 30.743 29.700 -0.050 0.000 1.066 261 E HN 0.597 nan 8.360 nan 0.000 0.401 262 T N 2.397 116.889 114.554 -0.105 0.000 2.956 262 T HA 0.325 4.677 4.350 0.004 0.000 0.312 262 T C -0.023 174.655 174.700 -0.037 0.000 1.151 262 T CA -0.565 61.494 62.100 -0.068 0.000 1.024 262 T CB 1.270 70.123 68.868 -0.025 0.000 1.140 262 T HN 0.285 nan 8.240 nan 0.000 0.473 263 S N 2.708 118.402 115.700 -0.010 0.000 2.556 263 S HA 0.340 4.812 4.470 0.004 0.000 0.216 263 S C 0.684 175.322 174.600 0.063 0.000 0.970 263 S CA -0.274 57.938 58.200 0.020 0.000 0.912 263 S CB -0.222 62.984 63.200 0.010 0.000 0.790 263 S HN 0.522 nan 8.310 nan 0.000 0.504 264 L N 1.838 123.113 121.223 0.087 0.000 2.436 264 L HA 0.434 4.777 4.340 0.004 0.000 0.265 264 L C 0.737 177.719 176.870 0.187 0.000 1.168 264 L CA -0.816 54.090 54.840 0.111 0.000 0.815 264 L CB 0.314 42.433 42.059 0.100 0.000 1.109 264 L HN 0.127 nan 8.230 nan 0.000 0.462 265 A N 3.855 126.739 122.820 0.106 0.000 2.425 265 A HA 0.264 4.586 4.320 0.004 0.000 0.242 265 A C -1.456 176.059 177.584 -0.114 0.000 1.077 265 A CA -1.010 51.046 52.037 0.033 0.000 0.781 265 A CB -0.191 18.806 19.000 -0.006 0.000 1.020 265 A HN 0.637 nan 8.150 nan 0.000 0.494 266 P HA -0.156 nan 4.420 nan 0.000 0.216 266 P C 0.803 177.919 177.300 -0.308 0.000 1.150 266 P CA 1.537 64.149 63.100 -0.813 0.000 0.837 266 P CB 0.124 31.102 31.700 -1.203 0.000 0.786 267 E N -0.283 119.801 120.200 -0.195 0.000 2.285 267 E HA -0.098 4.254 4.350 0.004 0.000 0.194 267 E C 1.942 178.512 176.600 -0.050 0.000 0.997 267 E CA 0.434 56.772 56.400 -0.102 0.000 0.845 267 E CB -0.159 29.491 29.700 -0.084 0.000 0.782 267 E HN 0.442 nan 8.360 nan 0.000 0.491 268 E N 0.777 120.964 120.200 -0.022 0.000 2.047 268 E HA -0.193 4.159 4.350 0.004 0.000 0.191 268 E C 2.092 178.777 176.600 0.142 0.000 0.987 268 E CA 0.668 57.097 56.400 0.048 0.000 0.799 268 E CB -0.055 29.695 29.700 0.083 0.000 0.752 268 E HN 0.095 nan 8.360 nan 0.000 0.449 269 L N 1.215 122.507 121.223 0.114 0.000 2.012 269 L HA -0.174 4.168 4.340 0.004 0.000 0.210 269 L C 2.245 179.182 176.870 0.112 0.000 1.073 269 L CA 1.380 56.308 54.840 0.147 0.000 0.748 269 L CB -0.544 41.606 42.059 0.152 0.000 0.891 269 L HN 0.132 nan 8.230 nan 0.000 0.431 270 L N 0.073 121.321 121.223 0.042 0.000 2.012 270 L HA -0.266 4.076 4.340 0.004 0.000 0.210 270 L C 2.295 179.174 176.870 0.016 0.000 1.073 270 L CA 2.136 56.993 54.840 0.029 0.000 0.748 270 L CB -1.069 40.986 42.059 -0.007 0.000 0.891 270 L HN 0.455 nan 8.230 nan 0.000 0.431 271 N N -1.215 117.469 118.700 -0.026 0.000 2.104 271 N HA -0.230 4.512 4.740 0.004 0.000 0.190 271 N C 1.854 177.289 175.510 -0.126 0.000 1.024 271 N CA 1.851 54.842 53.050 -0.099 0.000 0.853 271 N CB -0.155 38.231 38.487 -0.168 0.000 1.008 271 N HN 0.598 nan 8.380 nan 0.000 0.424 272 H N -1.530 117.541 119.070 0.003 0.000 2.357 272 H HA -0.045 4.513 4.556 0.003 0.000 0.301 272 H C 2.139 177.473 175.328 0.009 0.000 1.082 272 H CA 2.010 58.060 56.048 0.004 0.000 1.342 272 H CB -0.386 29.377 29.762 0.001 0.000 1.389 272 H HN 0.391 nan 8.280 nan 0.000 0.511 273 T N -1.036 113.595 114.554 0.129 0.000 2.788 273 T HA -0.200 4.153 4.350 0.004 0.000 0.268 273 T C 1.847 176.580 174.700 0.056 0.000 1.044 273 T CA 1.338 63.489 62.100 0.085 0.000 1.139 273 T CB -0.167 68.749 68.868 0.080 0.000 0.867 273 T HN 0.400 nan 8.240 nan 0.000 0.454 274 Q N 0.501 120.323 119.800 0.037 0.000 2.124 274 Q HA -0.039 4.303 4.340 0.004 0.000 0.202 274 Q C 2.610 178.618 176.000 0.013 0.000 0.977 274 Q CA 1.265 57.080 55.803 0.020 0.000 0.850 274 Q CB -0.225 28.515 28.738 0.004 0.000 0.901 274 Q HN 0.568 nan 8.270 nan 0.000 0.429 275 R N 0.878 121.382 120.500 0.007 0.000 2.081 275 R HA -0.137 4.205 4.340 0.004 0.000 0.235 275 R C 2.062 178.376 176.300 0.024 0.000 1.131 275 R CA 1.163 57.267 56.100 0.007 0.000 0.960 275 R CB -0.172 30.127 30.300 -0.001 0.000 0.856 275 R HN 0.246 nan 8.270 nan 0.000 0.436 276 I N 0.832 121.426 120.570 0.040 0.000 2.179 276 I HA -0.244 3.928 4.170 0.004 0.000 0.242 276 I C 2.148 178.278 176.117 0.021 0.000 1.088 276 I CA 1.482 62.802 61.300 0.033 0.000 1.357 276 I CB -0.354 37.669 38.000 0.040 0.000 1.051 276 I HN 0.297 nan 8.210 nan 0.000 0.409 277 E N 0.883 121.098 120.200 0.024 0.000 2.097 277 E HA -0.237 4.115 4.350 0.004 0.000 0.196 277 E C 2.340 178.948 176.600 0.013 0.000 1.000 277 E CA 1.303 57.715 56.400 0.020 0.000 0.804 277 E CB -0.172 29.544 29.700 0.028 0.000 0.740 277 E HN 0.470 nan 8.360 nan 0.000 0.454 278 L N 0.650 121.880 121.223 0.012 0.000 2.046 278 L HA -0.244 4.098 4.340 0.004 0.000 0.208 278 L C 2.483 179.356 176.870 0.005 0.000 1.077 278 L CA 1.330 56.174 54.840 0.007 0.000 0.747 278 L CB -0.353 41.709 42.059 0.004 0.000 0.896 278 L HN 0.146 nan 8.230 nan 0.000 0.432 279 Q N -0.460 119.344 119.800 0.007 0.000 2.291 279 Q HA -0.171 4.171 4.340 0.004 0.000 0.205 279 Q C 1.361 177.362 176.000 0.002 0.000 0.970 279 Q CA 0.859 56.665 55.803 0.006 0.000 0.876 279 Q CB 0.018 28.761 28.738 0.009 0.000 0.935 279 Q HN 0.568 nan 8.270 nan 0.000 0.455 280 Q N -0.644 119.156 119.800 0.000 0.000 2.212 280 Q HA 0.164 4.506 4.340 0.004 0.000 0.213 280 Q C 0.322 176.318 176.000 -0.008 0.000 0.874 280 Q CA 0.316 56.115 55.803 -0.007 0.000 0.965 280 Q CB 0.908 29.639 28.738 -0.012 0.000 1.074 280 Q HN 0.507 nan 8.270 nan 0.000 0.473 281 G N 1.981 110.778 108.800 -0.004 0.000 2.157 281 G HA2 -0.288 3.675 3.960 0.004 0.000 0.239 281 G HA3 -0.288 3.675 3.960 0.004 0.000 0.239 281 G C 0.136 175.035 174.900 -0.001 0.000 0.982 281 G CA -0.137 44.961 45.100 -0.004 0.000 0.650 281 G HN 0.293 nan 8.290 nan 0.000 0.527 282 R N 0.681 121.183 120.500 0.004 0.000 2.351 282 R HA 0.504 4.846 4.340 0.004 0.000 0.318 282 R C 1.603 177.908 176.300 0.009 0.000 1.055 282 R CA 0.737 56.843 56.100 0.010 0.000 0.968 282 R CB 0.743 31.053 30.300 0.017 0.000 0.974 282 R HN 0.706 nan 8.270 nan 0.000 0.439 283 V N 1.245 121.165 119.914 0.009 0.000 3.379 283 V HA 0.392 4.514 4.120 0.004 0.000 0.249 283 V C 0.442 176.542 176.094 0.011 0.000 1.184 283 V CA 0.076 62.380 62.300 0.008 0.000 1.106 283 V CB -0.114 31.712 31.823 0.005 0.000 0.826 283 V HN 0.477 nan 8.190 nan 0.000 0.465 284 R N 1.628 122.137 120.500 0.015 0.000 2.338 284 R HA 0.680 5.022 4.340 0.004 0.000 0.317 284 R C -0.742 175.573 176.300 0.025 0.000 0.968 284 R CA -0.419 55.692 56.100 0.019 0.000 0.849 284 R CB 1.419 31.731 30.300 0.020 0.000 1.128 284 R HN 0.179 nan 8.270 nan 0.000 0.448 285 K N 1.134 121.547 120.400 0.022 0.000 2.426 285 K HA 0.418 4.740 4.320 0.004 0.000 0.251 285 K C -0.203 176.409 176.600 0.021 0.000 0.941 285 K CA -0.591 55.712 56.287 0.026 0.000 0.808 285 K CB 2.153 34.665 32.500 0.020 0.000 1.265 285 K HN 0.703 nan 8.250 nan 0.000 0.432 286 A N 1.428 124.263 122.820 0.024 0.000 2.832 286 A HA -0.233 4.090 4.320 0.004 0.000 0.280 286 A C -0.022 177.569 177.584 0.011 0.000 1.464 286 A CA 1.582 53.625 52.037 0.011 0.000 0.804 286 A CB -1.567 17.432 19.000 -0.002 0.000 1.020 286 A HN 0.665 nan 8.150 nan 0.000 0.563 287 E N -0.512 119.702 120.200 0.023 0.000 2.299 287 E HA 0.481 4.833 4.350 0.004 0.000 0.260 287 E C 0.098 176.718 176.600 0.032 0.000 0.944 287 E CA -1.346 55.068 56.400 0.023 0.000 0.815 287 E CB 0.820 30.534 29.700 0.025 0.000 1.252 287 E HN 0.509 nan 8.360 nan 0.000 0.418 288 R N 0.425 120.943 120.500 0.030 0.000 2.538 288 R HA -0.001 4.341 4.340 0.004 0.000 0.273 288 R C 0.062 176.392 176.300 0.050 0.000 0.967 288 R CA 0.123 56.245 56.100 0.036 0.000 1.101 288 R CB -0.372 29.946 30.300 0.030 0.000 0.908 288 R HN 0.479 nan 8.270 nan 0.000 0.411 289 A N 1.675 124.532 122.820 0.061 0.000 2.507 289 A HA 0.454 4.776 4.320 0.004 0.000 0.235 289 A C 0.822 178.450 177.584 0.073 0.000 1.070 289 A CA 0.845 52.930 52.037 0.079 0.000 0.768 289 A CB 0.270 19.323 19.000 0.089 0.000 1.011 289 A HN 0.912 nan 8.150 nan 0.000 0.502 290 G N 0.629 109.482 108.800 0.088 0.000 2.320 290 G HA2 0.481 4.444 3.960 0.004 0.000 0.297 290 G HA3 0.481 4.444 3.960 0.004 0.000 0.297 290 G C -3.485 171.458 174.900 0.073 0.000 1.344 290 G CA -0.305 44.837 45.100 0.070 0.000 0.851 290 G HN 0.683 nan 8.290 nan 0.000 0.567 291 P HA 0.485 nan 4.420 nan 0.000 0.274 291 P C -0.885 176.408 177.300 -0.012 0.000 1.231 291 P CA -0.237 62.849 63.100 -0.023 0.000 0.790 291 P CB 1.212 32.874 31.700 -0.064 0.000 0.951 292 R N -0.019 120.456 120.500 -0.041 0.000 2.668 292 R HA 0.316 4.658 4.340 0.004 0.000 0.272 292 R C 0.538 176.807 176.300 -0.050 0.000 1.019 292 R CA -0.539 55.553 56.100 -0.013 0.000 0.894 292 R CB -0.284 30.044 30.300 0.047 0.000 1.228 292 R HN 0.476 nan 8.270 nan 0.000 0.460 293 T N -0.933 113.599 114.554 -0.036 0.000 2.867 293 T HA 0.042 4.394 4.350 0.004 0.000 0.268 293 T C 0.828 175.503 174.700 -0.042 0.000 1.057 293 T CA 0.822 62.893 62.100 -0.049 0.000 1.136 293 T CB -0.065 68.782 68.868 -0.035 0.000 0.874 293 T HN 0.420 nan 8.240 nan 0.000 0.466 294 L N 0.426 121.645 121.223 -0.007 0.000 2.565 294 L HA 0.610 4.953 4.340 0.004 0.000 0.261 294 L C -2.499 174.397 176.870 0.043 0.000 0.932 294 L CA -0.612 54.231 54.840 0.006 0.000 0.878 294 L CB 2.581 44.636 42.059 -0.007 0.000 1.333 294 L HN 0.027 nan 8.230 nan 0.000 0.409 295 D N 4.209 124.649 120.400 0.067 0.000 2.505 295 D HA 0.500 5.143 4.640 0.004 0.000 0.250 295 D C -1.472 174.873 176.300 0.076 0.000 1.164 295 D CA -0.003 54.049 54.000 0.087 0.000 0.870 295 D CB 1.151 42.025 40.800 0.122 0.000 1.160 295 D HN 0.530 nan 8.370 nan 0.000 0.549 296 L N 3.580 124.848 121.223 0.075 0.000 2.277 296 L HA 0.459 4.801 4.340 0.004 0.000 0.284 296 L C -0.629 176.301 176.870 0.101 0.000 1.028 296 L CA -0.804 54.082 54.840 0.077 0.000 0.835 296 L CB 1.268 43.367 42.059 0.065 0.000 1.215 296 L HN 0.265 nan 8.230 nan 0.000 0.425 297 D N 3.995 124.462 120.400 0.110 0.000 2.278 297 D HA 0.422 5.064 4.640 0.004 0.000 0.245 297 D C 0.036 176.428 176.300 0.152 0.000 1.052 297 D CA -0.226 53.868 54.000 0.156 0.000 0.834 297 D CB 2.558 43.450 40.800 0.153 0.000 1.194 297 D HN 0.263 nan 8.370 nan 0.000 0.481 298 I N 3.208 123.888 120.570 0.185 0.000 2.406 298 I HA 0.053 4.225 4.170 0.004 0.000 0.293 298 I C 1.709 177.960 176.117 0.224 0.000 1.101 298 I CA -0.026 61.388 61.300 0.190 0.000 1.334 298 I CB 0.580 38.687 38.000 0.178 0.000 1.421 298 I HN 0.298 nan 8.210 nan 0.000 0.513 299 M N 5.860 125.578 119.600 0.197 0.000 2.160 299 M HA 0.116 4.598 4.480 0.004 0.000 0.264 299 M C 0.215 176.646 176.300 0.219 0.000 1.073 299 M CA 1.496 56.911 55.300 0.193 0.000 1.142 299 M CB 0.220 32.888 32.600 0.113 0.000 1.358 299 M HN 0.415 nan 8.290 nan 0.000 0.422 300 L N -1.391 119.972 121.223 0.234 0.000 2.434 300 L HA 0.465 4.808 4.340 0.004 0.000 0.260 300 L C -1.552 175.488 176.870 0.283 0.000 0.983 300 L CA -0.685 54.293 54.840 0.230 0.000 0.820 300 L CB 2.729 44.887 42.059 0.166 0.000 1.361 300 L HN -0.060 nan 8.230 nan 0.000 0.410 301 F N 1.747 121.755 119.950 0.097 0.000 2.659 301 F HA 0.649 5.177 4.527 0.002 0.000 0.342 301 F C 0.742 176.572 175.800 0.050 0.000 1.168 301 F CA 0.376 58.413 58.000 0.061 0.000 1.003 301 F CB 1.180 40.212 39.000 0.052 0.000 1.267 301 F HN 0.691 nan 8.300 nan 0.000 0.463 302 G N 5.136 113.742 108.800 -0.324 0.000 2.596 302 G HA2 -0.430 3.532 3.960 0.004 0.000 0.295 302 G HA3 -0.430 3.532 3.960 0.004 0.000 0.295 302 G C 0.237 175.137 174.900 -0.000 0.000 1.240 302 G CA 0.677 45.677 45.100 -0.167 0.000 0.985 302 G HN 0.859 nan 8.290 nan 0.000 0.555 303 N N 1.929 120.647 118.700 0.030 0.000 2.321 303 N HA 0.233 4.975 4.740 0.004 0.000 0.242 303 N C 0.073 175.637 175.510 0.090 0.000 1.141 303 N CA 0.488 53.569 53.050 0.053 0.000 0.864 303 N CB 0.080 38.586 38.487 0.033 0.000 1.100 303 N HN 0.608 nan 8.380 nan 0.000 0.510 304 E N -0.550 119.732 120.200 0.136 0.000 2.277 304 E HA 0.266 4.618 4.350 0.004 0.000 0.274 304 E C -0.638 176.044 176.600 0.137 0.000 1.022 304 E CA -0.784 55.705 56.400 0.148 0.000 0.853 304 E CB 2.263 32.092 29.700 0.215 0.000 1.086 304 E HN -0.111 nan 8.360 nan 0.000 0.397 305 V N 4.060 124.036 119.914 0.104 0.000 2.370 305 V HA 0.350 4.472 4.120 0.004 0.000 0.279 305 V C -0.122 176.013 176.094 0.067 0.000 1.029 305 V CA -0.327 62.026 62.300 0.088 0.000 0.870 305 V CB 0.624 32.489 31.823 0.070 0.000 0.984 305 V HN 0.495 nan 8.190 nan 0.000 0.451 306 I N 4.588 125.193 120.570 0.058 0.000 2.498 306 I HA 0.487 4.659 4.170 0.004 0.000 0.290 306 I C -0.618 175.508 176.117 0.016 0.000 1.032 306 I CA -0.484 60.831 61.300 0.024 0.000 1.073 306 I CB 2.146 40.142 38.000 -0.005 0.000 1.251 306 I HN 0.547 nan 8.210 nan 0.000 0.426 307 N N 3.838 122.539 118.700 0.002 0.000 2.581 307 N HA 0.433 5.175 4.740 0.004 0.000 0.279 307 N C -0.883 174.617 175.510 -0.016 0.000 1.124 307 N CA -0.329 52.717 53.050 -0.006 0.000 0.833 307 N CB 1.302 39.789 38.487 -0.002 0.000 1.338 307 N HN 0.748 nan 8.380 nan 0.000 0.533 308 T N -0.765 113.774 114.554 -0.024 0.000 2.858 308 T HA 0.361 4.713 4.350 0.004 0.000 0.285 308 T C 0.998 175.680 174.700 -0.031 0.000 1.052 308 T CA -0.500 61.583 62.100 -0.028 0.000 1.009 308 T CB 1.466 70.313 68.868 -0.035 0.000 1.241 308 T HN 0.248 nan 8.240 nan 0.000 0.542 309 E N 0.130 120.312 120.200 -0.030 0.000 2.204 309 E HA -0.037 4.315 4.350 0.004 0.000 0.194 309 E C 1.966 178.546 176.600 -0.035 0.000 0.989 309 E CA 1.232 57.612 56.400 -0.032 0.000 0.824 309 E CB -0.084 29.599 29.700 -0.028 0.000 0.756 309 E HN 0.618 nan 8.360 nan 0.000 0.477 310 R N -1.008 119.471 120.500 -0.034 0.000 2.223 310 R HA 0.253 4.595 4.340 0.004 0.000 0.198 310 R C -0.280 176.002 176.300 -0.029 0.000 0.984 310 R CA 0.065 56.145 56.100 -0.032 0.000 1.018 310 R CB 0.352 30.632 30.300 -0.032 0.000 0.945 310 R HN 0.115 nan 8.270 nan 0.000 0.479 311 L N 0.205 121.409 121.223 -0.032 0.000 2.436 311 L HA 0.370 4.712 4.340 0.004 0.000 0.268 311 L C -1.387 175.473 176.870 -0.017 0.000 0.974 311 L CA -0.115 54.711 54.840 -0.024 0.000 0.826 311 L CB 2.557 44.590 42.059 -0.043 0.000 1.291 311 L HN -0.199 nan 8.230 nan 0.000 0.406 312 T N 4.113 118.667 114.554 0.000 0.000 2.847 312 T HA 0.731 5.084 4.350 0.004 0.000 0.291 312 T C -1.098 173.640 174.700 0.063 0.000 0.998 312 T CA -0.386 61.724 62.100 0.017 0.000 0.967 312 T CB 1.292 70.155 68.868 -0.008 0.000 0.954 312 T HN 0.302 nan 8.240 nan 0.000 0.441 313 V N 5.713 125.675 119.914 0.079 0.000 2.638 313 V HA 0.440 4.562 4.120 0.004 0.000 0.306 313 V C -2.434 173.739 176.094 0.133 0.000 1.052 313 V CA -2.434 59.943 62.300 0.128 0.000 0.885 313 V CB 2.140 34.047 31.823 0.139 0.000 0.999 313 V HN 0.601 nan 8.190 nan 0.000 0.424 314 P HA -0.003 nan 4.420 nan 0.000 0.266 314 P C -0.081 177.342 177.300 0.206 0.000 1.193 314 P CA 0.082 63.310 63.100 0.213 0.000 0.770 314 P CB 0.179 32.035 31.700 0.259 0.000 0.836 315 H N 3.197 122.346 119.070 0.132 0.000 3.140 315 H HA -0.149 4.409 4.556 0.003 0.000 0.316 315 H C 0.826 176.197 175.328 0.072 0.000 0.986 315 H CA 0.551 56.675 56.048 0.126 0.000 1.397 315 H CB 0.419 30.230 29.762 0.082 0.000 1.377 315 H HN 0.508 nan 8.280 nan 0.000 0.585 316 Y N 3.095 123.200 120.300 -0.325 0.000 2.403 316 Y HA -0.074 4.478 4.550 0.003 0.000 0.291 316 Y C 1.110 176.984 175.900 -0.043 0.000 1.143 316 Y CA 1.261 59.267 58.100 -0.157 0.000 1.257 316 Y CB -0.021 38.322 38.460 -0.194 0.000 0.984 316 Y HN 0.521 nan 8.280 nan 0.000 0.550 317 D N -0.268 119.665 120.400 -0.777 0.000 2.500 317 D HA 0.050 4.692 4.640 0.004 0.000 0.217 317 D C 1.888 178.067 176.300 -0.202 0.000 1.159 317 D CA 0.411 54.070 54.000 -0.568 0.000 0.828 317 D CB -0.165 40.089 40.800 -0.910 0.000 1.039 317 D HN 0.479 nan 8.370 nan 0.000 0.512 318 M N -0.863 118.724 119.600 -0.021 0.000 2.296 318 M HA -0.019 4.463 4.480 0.004 0.000 0.265 318 M C 1.249 177.418 176.300 -0.218 0.000 1.064 318 M CA 1.215 56.425 55.300 -0.151 0.000 1.109 318 M CB -0.294 32.270 32.600 -0.059 0.000 1.396 318 M HN -0.204 nan 8.290 nan 0.000 0.430 319 K N 0.741 121.024 120.400 -0.195 0.000 2.439 319 K HA 0.039 4.361 4.320 0.004 0.000 0.197 319 K C 0.720 177.274 176.600 -0.078 0.000 1.041 319 K CA 0.579 56.729 56.287 -0.228 0.000 0.970 319 K CB -0.200 32.121 32.500 -0.298 0.000 0.773 319 K HN 0.493 nan 8.250 nan 0.000 0.479 320 N N 0.899 119.558 118.700 -0.068 0.000 2.236 320 N HA 0.031 4.773 4.740 0.004 0.000 0.196 320 N C -0.454 175.110 175.510 0.091 0.000 1.114 320 N CA 0.247 53.339 53.050 0.071 0.000 0.859 320 N CB 0.651 39.119 38.487 -0.031 0.000 0.982 320 N HN 0.055 nan 8.380 nan 0.000 0.493 321 R N -0.187 120.185 120.500 -0.214 0.000 2.358 321 R HA 0.314 4.657 4.340 0.004 0.000 0.309 321 R C 1.155 177.073 176.300 -0.637 0.000 1.026 321 R CA -0.384 55.402 56.100 -0.523 0.000 0.909 321 R CB 1.150 30.802 30.300 -1.079 0.000 1.153 321 R HN -0.050 nan 8.270 nan 0.000 0.515 322 G N 2.700 111.304 108.800 -0.326 0.000 2.469 322 G HA2 -0.310 3.652 3.960 0.004 0.000 0.220 322 G HA3 -0.310 3.652 3.960 0.004 0.000 0.220 322 G C 1.085 175.926 174.900 -0.098 0.000 1.136 322 G CA 0.810 45.762 45.100 -0.248 0.000 0.759 322 G HN 0.672 nan 8.290 nan 0.000 0.562 323 F N -0.616 119.335 119.950 0.002 0.000 2.546 323 F HA 0.328 4.857 4.527 0.003 0.000 0.298 323 F C 2.285 178.054 175.800 -0.051 0.000 1.120 323 F CA 0.505 58.500 58.000 -0.008 0.000 1.456 323 F CB -0.243 38.753 39.000 -0.006 0.000 1.088 323 F HN 0.092 nan 8.300 nan 0.000 0.572 324 M N -0.051 119.330 119.600 -0.365 0.000 2.557 324 M HA 0.130 4.612 4.480 0.004 0.000 0.262 324 M C 2.091 178.267 176.300 -0.207 0.000 1.168 324 M CA 0.842 56.003 55.300 -0.233 0.000 1.194 324 M CB -0.238 32.144 32.600 -0.364 0.000 1.311 324 M HN 0.191 nan 8.290 nan 0.000 0.489 325 L N -1.402 119.600 121.223 -0.368 0.000 2.109 325 L HA -0.129 4.213 4.340 0.004 0.000 0.207 325 L C 2.122 178.819 176.870 -0.289 0.000 1.086 325 L CA 1.425 56.024 54.840 -0.402 0.000 0.760 325 L CB -0.523 41.091 42.059 -0.742 0.000 0.910 325 L HN 0.409 nan 8.230 nan 0.000 0.437 326 W N 0.604 121.758 121.300 -0.244 0.000 2.379 326 W HA -0.081 4.581 4.660 0.004 0.000 0.307 326 W C -0.273 176.196 176.519 -0.082 0.000 1.200 326 W CA 0.421 57.671 57.345 -0.160 0.000 1.297 326 W CB -1.488 27.812 29.460 -0.267 0.000 1.140 326 W HN 0.090 nan 8.180 nan 0.000 0.507 327 P HA -0.193 nan 4.420 nan 0.000 0.217 327 P C 1.677 179.080 177.300 0.172 0.000 1.150 327 P CA 1.220 64.445 63.100 0.209 0.000 0.832 327 P CB -0.226 31.623 31.700 0.249 0.000 0.787 328 L N -1.229 120.042 121.223 0.080 0.000 2.046 328 L HA -0.121 4.221 4.340 0.004 0.000 0.208 328 L C 2.190 179.066 176.870 0.009 0.000 1.077 328 L CA 1.774 56.607 54.840 -0.011 0.000 0.747 328 L CB -1.519 40.463 42.059 -0.128 0.000 0.896 328 L HN -0.133 nan 8.230 nan 0.000 0.432 329 F N 0.552 120.458 119.950 -0.074 0.000 2.171 329 F HA -0.192 4.337 4.527 0.004 0.000 0.300 329 F C 2.471 178.302 175.800 0.052 0.000 1.090 329 F CA 1.892 59.867 58.000 -0.040 0.000 1.293 329 F CB -0.290 38.678 39.000 -0.053 0.000 1.013 329 F HN 0.355 nan 8.300 nan 0.000 0.486 330 E N 0.556 120.808 120.200 0.087 0.000 2.110 330 E HA -0.221 4.131 4.350 0.004 0.000 0.193 330 E C 2.089 178.666 176.600 -0.039 0.000 0.988 330 E CA 1.851 58.266 56.400 0.025 0.000 0.804 330 E CB -0.322 29.497 29.700 0.199 0.000 0.745 330 E HN 0.691 nan 8.360 nan 0.000 0.458 331 I N -3.599 116.975 120.570 0.007 0.000 3.941 331 I HA 0.343 4.515 4.170 0.004 0.000 0.321 331 I C 0.731 176.849 176.117 0.001 0.000 1.284 331 I CA 0.141 61.460 61.300 0.031 0.000 1.226 331 I CB 0.893 38.966 38.000 0.121 0.000 1.045 331 I HN -0.008 nan 8.210 nan 0.000 0.420 332 A N 2.345 125.111 122.820 -0.090 0.000 3.370 332 A HA 0.515 4.837 4.320 0.004 0.000 0.295 332 A C -2.027 175.447 177.584 -0.183 0.000 1.030 332 A CA -0.742 51.221 52.037 -0.123 0.000 0.883 332 A CB -0.156 18.715 19.000 -0.215 0.000 1.191 332 A HN 0.091 nan 8.150 nan 0.000 0.507 333 P HA -0.103 nan 4.420 nan 0.000 0.222 333 P C 0.485 177.753 177.300 -0.052 0.000 1.147 333 P CA 1.217 64.073 63.100 -0.408 0.000 0.790 333 P CB 0.410 31.751 31.700 -0.599 0.000 0.780 334 E N -0.416 119.750 120.200 -0.056 0.000 2.444 334 E HA 0.123 4.476 4.350 0.004 0.000 0.191 334 E C 0.715 177.296 176.600 -0.030 0.000 1.041 334 E CA -0.654 55.739 56.400 -0.011 0.000 0.883 334 E CB -0.495 29.194 29.700 -0.018 0.000 1.024 334 E HN 0.321 nan 8.360 nan 0.000 0.470 335 L N 1.402 122.579 121.223 -0.077 0.000 2.525 335 L HA -0.017 4.325 4.340 0.004 0.000 0.278 335 L C -0.433 176.359 176.870 -0.130 0.000 1.218 335 L CA 0.056 54.795 54.840 -0.169 0.000 0.878 335 L CB 0.545 42.392 42.059 -0.353 0.000 1.127 335 L HN -0.227 nan 8.230 nan 0.000 0.492 336 V N 5.655 125.491 119.914 -0.130 0.000 2.448 336 V HA 0.324 4.447 4.120 0.004 0.000 0.295 336 V C 0.002 176.041 176.094 -0.092 0.000 1.025 336 V CA -0.602 61.676 62.300 -0.037 0.000 0.859 336 V CB 1.319 33.147 31.823 0.008 0.000 0.988 336 V HN 0.493 nan 8.190 nan 0.000 0.431 337 F N 5.174 125.108 119.950 -0.027 0.000 2.440 337 F HA 0.267 4.797 4.527 0.004 0.000 0.323 337 F C -0.900 174.901 175.800 0.003 0.000 1.192 337 F CA -1.243 56.747 58.000 -0.017 0.000 1.252 337 F CB 0.227 39.212 39.000 -0.026 0.000 1.214 337 F HN 0.359 nan 8.300 nan 0.000 0.578 338 P HA -0.203 nan 4.420 nan 0.000 0.216 338 P C 0.826 178.192 177.300 0.109 0.000 1.150 338 P CA 1.725 64.902 63.100 0.129 0.000 0.843 338 P CB -0.040 31.737 31.700 0.128 0.000 0.787 339 D N -1.965 118.508 120.400 0.122 0.000 2.349 339 D HA 0.042 4.684 4.640 0.004 0.000 0.224 339 D C 1.423 177.761 176.300 0.063 0.000 1.029 339 D CA 0.852 54.894 54.000 0.070 0.000 0.879 339 D CB -0.763 40.060 40.800 0.038 0.000 0.906 339 D HN 0.261 nan 8.370 nan 0.000 0.528 340 G N 0.192 109.047 108.800 0.092 0.000 2.194 340 G HA2 -0.284 3.678 3.960 0.004 0.000 0.236 340 G HA3 -0.284 3.678 3.960 0.004 0.000 0.236 340 G C 0.024 174.976 174.900 0.086 0.000 0.987 340 G CA 0.044 45.189 45.100 0.075 0.000 0.635 340 G HN 0.498 nan 8.290 nan 0.000 0.520 341 E N 0.771 121.030 120.200 0.098 0.000 2.414 341 E HA 0.414 4.767 4.350 0.004 0.000 0.263 341 E C 0.947 177.657 176.600 0.185 0.000 1.000 341 E CA -0.020 56.428 56.400 0.080 0.000 0.914 341 E CB 0.180 29.863 29.700 -0.029 0.000 0.948 341 E HN 0.383 nan 8.360 nan 0.000 0.444 342 M N 4.709 124.380 119.600 0.119 0.000 2.216 342 M HA 0.034 4.516 4.480 0.004 0.000 0.356 342 M C 1.000 177.388 176.300 0.146 0.000 1.205 342 M CA -0.436 54.941 55.300 0.129 0.000 1.122 342 M CB 1.181 33.820 32.600 0.064 0.000 1.571 342 M HN 0.640 nan 8.290 nan 0.000 0.464 343 L N 3.700 125.033 121.223 0.183 0.000 2.013 343 L HA -0.188 4.155 4.340 0.004 0.000 0.212 343 L C 2.400 179.242 176.870 -0.046 0.000 1.073 343 L CA 2.140 57.067 54.840 0.144 0.000 0.753 343 L CB -0.683 41.427 42.059 0.085 0.000 0.890 343 L HN 0.762 nan 8.230 nan 0.000 0.432 344 R N -1.143 119.355 120.500 -0.004 0.000 2.096 344 R HA -0.170 4.172 4.340 0.004 0.000 0.235 344 R C 2.130 178.352 176.300 -0.130 0.000 1.127 344 R CA 1.612 57.632 56.100 -0.134 0.000 0.968 344 R CB -0.094 30.255 30.300 0.081 0.000 0.861 344 R HN 0.591 nan 8.270 nan 0.000 0.440 345 Q N 0.273 120.045 119.800 -0.047 0.000 2.083 345 Q HA -0.131 4.211 4.340 0.004 0.000 0.198 345 Q C 2.329 178.312 176.000 -0.029 0.000 0.969 345 Q CA 1.228 57.017 55.803 -0.022 0.000 0.838 345 Q CB -0.209 28.524 28.738 -0.007 0.000 0.900 345 Q HN 0.439 nan 8.270 nan 0.000 0.436 346 I N 1.158 121.690 120.570 -0.064 0.000 2.151 346 I HA -0.315 3.857 4.170 0.004 0.000 0.243 346 I C 2.457 178.533 176.117 -0.067 0.000 1.080 346 I CA 1.233 62.488 61.300 -0.075 0.000 1.339 346 I CB -0.413 37.503 38.000 -0.140 0.000 1.039 346 I HN 0.113 nan 8.210 nan 0.000 0.409 347 L N -0.402 120.665 121.223 -0.260 0.000 2.079 347 L HA -0.274 4.068 4.340 0.004 0.000 0.210 347 L C 2.760 179.559 176.870 -0.119 0.000 1.081 347 L CA 1.384 55.985 54.840 -0.398 0.000 0.752 347 L CB -0.781 40.681 42.059 -0.996 0.000 0.896 347 L HN 0.402 nan 8.230 nan 0.000 0.433 348 H N -0.349 118.620 119.070 -0.168 0.000 2.372 348 H HA -0.113 4.446 4.556 0.004 0.000 0.301 348 H C 2.288 177.602 175.328 -0.023 0.000 1.065 348 H CA 2.012 58.023 56.048 -0.062 0.000 1.364 348 H CB 0.283 30.007 29.762 -0.065 0.000 1.406 348 H HN 0.403 nan 8.280 nan 0.000 0.521 349 T N -1.036 113.561 114.554 0.072 0.000 2.904 349 T HA -0.015 4.337 4.350 0.004 0.000 0.267 349 T C 1.866 176.533 174.700 -0.056 0.000 1.059 349 T CA 0.396 62.510 62.100 0.023 0.000 1.137 349 T CB -0.006 68.880 68.868 0.030 0.000 0.879 349 T HN 0.177 nan 8.240 nan 0.000 0.467 350 R N 1.410 121.878 120.500 -0.053 0.000 2.276 350 R HA 0.481 4.823 4.340 0.004 0.000 0.196 350 R C 1.616 177.744 176.300 -0.287 0.000 0.961 350 R CA 0.660 56.644 56.100 -0.194 0.000 1.024 350 R CB -0.673 29.473 30.300 -0.256 0.000 0.940 350 R HN 0.593 nan 8.270 nan 0.000 0.480 351 A N 1.164 123.908 122.820 -0.128 0.000 2.930 351 A HA -0.204 4.118 4.320 0.004 0.000 0.273 351 A C -0.124 177.442 177.584 -0.030 0.000 1.435 351 A CA 0.242 52.214 52.037 -0.109 0.000 0.780 351 A CB -2.715 16.196 19.000 -0.148 0.000 1.034 351 A HN 0.287 nan 8.150 nan 0.000 0.562 352 F N 1.601 121.540 119.950 -0.018 0.000 2.608 352 F HA 0.196 4.726 4.527 0.004 0.000 0.380 352 F C 1.103 177.071 175.800 0.279 0.000 1.083 352 F CA 0.619 58.678 58.000 0.099 0.000 1.266 352 F CB 0.384 39.406 39.000 0.037 0.000 1.076 352 F HN 0.360 nan 8.300 nan 0.000 0.574 353 D N 4.249 124.853 120.400 0.342 0.000 2.472 353 D HA -0.010 4.632 4.640 0.004 0.000 0.237 353 D C 0.321 176.738 176.300 0.195 0.000 1.141 353 D CA 0.006 54.136 54.000 0.217 0.000 0.875 353 D CB 0.561 41.433 40.800 0.120 0.000 1.192 353 D HN 0.274 nan 8.370 nan 0.000 0.450 354 K N 1.386 121.716 120.400 -0.117 0.000 2.380 354 K HA 0.160 4.482 4.320 0.004 0.000 0.267 354 K C 0.369 176.764 176.600 -0.342 0.000 0.990 354 K CA -0.137 55.798 56.287 -0.587 0.000 0.946 354 K CB 0.554 32.763 32.500 -0.484 0.000 0.937 354 K HN 0.343 nan 8.250 nan 0.000 0.491 355 L N 1.917 122.883 121.223 -0.428 0.000 2.375 355 L HA 0.257 4.600 4.340 0.004 0.000 0.268 355 L C 0.479 177.398 176.870 0.082 0.000 1.058 355 L CA -0.950 53.819 54.840 -0.118 0.000 0.803 355 L CB 0.677 42.605 42.059 -0.219 0.000 1.212 355 L HN 0.447 nan 8.230 nan 0.000 0.451 356 N N 1.510 120.324 118.700 0.191 0.000 2.456 356 N HA 0.228 4.970 4.740 0.004 0.000 0.288 356 N C -0.638 175.049 175.510 0.294 0.000 1.059 356 N CA -0.684 52.479 53.050 0.188 0.000 0.946 356 N CB 1.444 39.993 38.487 0.104 0.000 1.150 356 N HN 0.337 nan 8.380 nan 0.000 0.479 357 K N 0.803 121.298 120.400 0.159 0.000 2.355 357 K HA 0.023 4.345 4.320 0.004 0.000 0.270 357 K C 0.812 177.494 176.600 0.137 0.000 1.003 357 K CA -0.279 56.035 56.287 0.046 0.000 0.957 357 K CB 1.163 33.639 32.500 -0.040 0.000 0.939 357 K HN 0.547 nan 8.250 nan 0.000 0.482 358 W N 0.000 121.307 121.300 0.011 0.000 2.388 358 W HA 0.000 4.663 4.660 0.005 0.000 0.303 358 W CA 0.000 57.381 57.345 0.061 0.000 1.226 358 W CB 0.000 29.532 29.460 0.120 0.000 1.126 358 W HN 0.000 nan 8.180 nan 0.000 0.535