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 3p5i_1_B DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGMEGDWSWV DDTPFNKVQS ARFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVP 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 198 G C 0.000 175.079 174.900 0.298 0.000 0.946 198 G CA 0.000 45.250 45.100 0.250 0.000 0.502 199 W N 2.002 123.495 121.300 0.321 0.000 2.216 199 W HA 0.569 5.230 4.660 0.002 0.000 0.326 199 W C 0.641 177.471 176.519 0.517 0.000 1.319 199 W CA -0.136 57.471 57.345 0.438 0.000 1.213 199 W CB 0.833 30.501 29.460 0.347 0.000 1.171 199 W HN -0.106 nan 8.180 nan 0.000 0.557 200 K N 3.078 123.941 120.400 0.772 0.000 2.159 200 K HA 0.291 4.613 4.320 0.003 0.000 0.266 200 K C -1.133 175.880 176.600 0.688 0.000 0.975 200 K CA -1.130 55.550 56.287 0.656 0.000 0.865 200 K CB 1.527 34.351 32.500 0.539 0.000 1.087 200 K HN 0.350 nan 8.250 nan 0.000 0.446 201 Y N 2.787 123.247 120.300 0.266 0.000 2.308 201 Y HA 0.450 5.002 4.550 0.003 0.000 0.329 201 Y C -1.241 174.598 175.900 -0.102 0.000 1.111 201 Y CA -0.895 57.109 58.100 -0.160 0.000 1.179 201 Y CB 0.666 38.882 38.460 -0.407 0.000 1.201 201 Y HN 0.556 nan 8.280 nan 0.000 0.483 202 F N 5.923 125.202 119.950 -1.119 0.000 2.651 202 F HA 0.307 4.835 4.527 0.003 0.000 0.329 202 F C -0.734 174.488 175.800 -0.963 0.000 1.186 202 F CA -1.343 55.993 58.000 -1.105 0.000 1.046 202 F CB 1.027 39.096 39.000 -1.551 0.000 1.296 202 F HN 0.626 nan 8.300 nan 0.000 0.497 203 K N 4.991 124.517 120.400 -1.456 0.000 3.777 203 K HA -0.185 4.137 4.320 0.003 0.000 0.276 203 K C 0.896 177.160 176.600 -0.560 0.000 0.877 203 K CA 1.072 56.792 56.287 -0.945 0.000 0.724 203 K CB -1.540 30.345 32.500 -1.026 0.000 1.589 203 K HN 1.512 nan 8.250 nan 0.000 0.444 204 G N -0.334 108.154 108.800 -0.520 0.000 2.184 204 G HA2 -0.296 3.665 3.960 0.003 0.000 0.264 204 G HA3 -0.296 3.665 3.960 0.003 0.000 0.264 204 G C -0.159 174.713 174.900 -0.046 0.000 0.975 204 G CA 0.343 45.407 45.100 -0.059 0.000 0.642 204 G HN 0.512 nan 8.290 nan 0.000 0.536 205 N N -0.733 117.789 118.700 -0.295 0.000 2.265 205 N HA 0.698 5.439 4.740 0.003 0.000 0.300 205 N C -1.185 174.177 175.510 -0.246 0.000 1.148 205 N CA -0.424 52.518 53.050 -0.180 0.000 0.772 205 N CB 1.416 39.747 38.487 -0.259 0.000 1.434 205 N HN 0.001 nan 8.380 nan 0.000 0.481 206 F N 1.059 121.051 119.950 0.070 0.000 2.450 206 F HA 0.461 4.990 4.527 0.003 0.000 0.332 206 F C -0.293 175.718 175.800 0.352 0.000 1.093 206 F CA -0.441 57.764 58.000 0.343 0.000 1.003 206 F CB 1.013 40.220 39.000 0.345 0.000 1.151 206 F HN 0.312 nan 8.300 nan 0.000 0.474 207 Y N 1.380 122.171 120.300 0.820 0.000 2.446 207 Y HA 0.397 4.948 4.550 0.003 0.000 0.345 207 Y C -1.203 174.891 175.900 0.324 0.000 0.984 207 Y CA -1.179 57.252 58.100 0.552 0.000 1.058 207 Y CB 1.761 40.501 38.460 0.467 0.000 1.220 207 Y HN 0.472 nan 8.280 nan 0.000 0.455 208 Y N 3.646 123.829 120.300 -0.195 0.000 2.345 208 Y HA 0.514 5.066 4.550 0.004 0.000 0.331 208 Y C -1.686 174.007 175.900 -0.345 0.000 0.959 208 Y CA -1.714 56.034 58.100 -0.586 0.000 1.204 208 Y CB 0.422 38.060 38.460 -1.370 0.000 1.135 208 Y HN 0.525 nan 8.280 nan 0.000 0.477 209 F N 5.109 124.635 119.950 -0.706 0.000 2.390 209 F HA 0.267 4.796 4.527 0.003 0.000 0.361 209 F C 0.880 176.174 175.800 -0.845 0.000 1.124 209 F CA -0.632 56.997 58.000 -0.617 0.000 1.149 209 F CB 0.874 39.564 39.000 -0.516 0.000 1.160 209 F HN 0.548 nan 8.300 nan 0.000 0.501 210 S N 3.996 119.280 115.700 -0.693 0.000 2.584 210 S HA 0.243 4.715 4.470 0.003 0.000 0.270 210 S C 0.567 174.917 174.600 -0.417 0.000 1.346 210 S CA -0.576 57.127 58.200 -0.828 0.000 1.018 210 S CB 0.889 63.122 63.200 -1.610 0.000 0.899 210 S HN 0.727 nan 8.310 nan 0.000 0.542 211 L N 0.884 121.920 121.223 -0.312 0.000 2.638 211 L HA 0.459 4.801 4.340 0.003 0.000 0.232 211 L C -0.043 176.751 176.870 -0.126 0.000 1.099 211 L CA 0.139 54.879 54.840 -0.167 0.000 0.883 211 L CB -0.047 41.950 42.059 -0.104 0.000 1.136 211 L HN 0.594 nan 8.230 nan 0.000 0.492 212 I N 1.084 121.568 120.570 -0.143 0.000 2.569 212 I HA 0.351 4.523 4.170 0.003 0.000 0.296 212 I C -2.403 173.724 176.117 0.017 0.000 1.028 212 I CA -1.972 59.297 61.300 -0.052 0.000 1.082 212 I CB 2.701 40.690 38.000 -0.018 0.000 1.264 212 I HN -0.242 nan 8.210 nan 0.000 0.429 213 P HA 0.443 nan 4.420 nan 0.000 0.284 213 P C -1.425 176.000 177.300 0.207 0.000 1.258 213 P CA -0.609 62.576 63.100 0.141 0.000 0.824 213 P CB 1.620 33.335 31.700 0.025 0.000 1.038 214 K N -0.361 120.231 120.400 0.321 0.000 2.522 214 K HA 0.437 4.759 4.320 0.003 0.000 0.275 214 K C -0.020 176.794 176.600 0.356 0.000 1.006 214 K CA -0.684 55.735 56.287 0.220 0.000 0.890 214 K CB 1.551 34.079 32.500 0.046 0.000 1.475 214 K HN 0.455 nan 8.250 nan 0.000 0.441 215 T N -2.449 112.255 114.554 0.250 0.000 2.766 215 T HA 0.012 4.364 4.350 0.003 0.000 0.295 215 T C 0.902 175.665 174.700 0.105 0.000 1.024 215 T CA -0.311 61.988 62.100 0.332 0.000 1.018 215 T CB 0.471 69.467 68.868 0.214 0.000 1.002 215 T HN 0.784 nan 8.240 nan 0.000 0.532 216 W N 0.285 121.329 121.300 -0.427 0.000 2.335 216 W HA -0.160 4.502 4.660 0.002 0.000 0.311 216 W C 2.159 178.459 176.519 -0.365 0.000 1.213 216 W CA 1.238 58.005 57.345 -0.963 0.000 1.274 216 W CB -0.503 28.206 29.460 -1.251 0.000 1.148 216 W HN 0.824 nan 8.180 nan 0.000 0.498 217 Y N 0.736 121.084 120.300 0.081 0.000 2.200 217 Y HA -0.152 4.399 4.550 0.002 0.000 0.290 217 Y C 2.613 178.431 175.900 -0.136 0.000 1.137 217 Y CA 2.275 60.392 58.100 0.029 0.000 1.163 217 Y CB -0.844 37.715 38.460 0.165 0.000 0.988 217 Y HN -0.172 nan 8.280 nan 0.000 0.518 218 S N 0.093 115.687 115.700 -0.176 0.000 2.399 218 S HA -0.166 4.306 4.470 0.003 0.000 0.231 218 S C 2.221 176.577 174.600 -0.406 0.000 1.022 218 S CA 0.862 58.912 58.200 -0.250 0.000 0.983 218 S CB -0.638 62.523 63.200 -0.065 0.000 0.803 218 S HN 0.618 nan 8.310 nan 0.000 0.480 219 A N 1.633 124.119 122.820 -0.556 0.000 1.855 219 A HA -0.125 4.196 4.320 0.003 0.000 0.215 219 A C 2.018 179.143 177.584 -0.765 0.000 1.191 219 A CA 1.881 53.308 52.037 -1.016 0.000 0.613 219 A CB -0.787 17.606 19.000 -1.012 0.000 0.829 219 A HN 0.459 nan 8.150 nan 0.000 0.442 220 E N 0.200 119.944 120.200 -0.761 0.000 2.097 220 E HA -0.258 4.093 4.350 0.003 0.000 0.196 220 E C 2.090 178.428 176.600 -0.437 0.000 1.000 220 E CA 2.143 58.179 56.400 -0.606 0.000 0.804 220 E CB -0.434 28.810 29.700 -0.761 0.000 0.740 220 E HN 0.696 nan 8.360 nan 0.000 0.454 221 Q N -1.142 118.320 119.800 -0.563 0.000 2.096 221 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 221 Q C 2.086 177.956 176.000 -0.216 0.000 0.982 221 Q CA 1.543 57.103 55.803 -0.404 0.000 0.850 221 Q CB -0.328 28.137 28.738 -0.455 0.000 0.901 221 Q HN 0.412 nan 8.270 nan 0.000 0.422 222 F N 0.414 120.175 119.950 -0.316 0.000 2.095 222 F HA -0.297 4.231 4.527 0.002 0.000 0.298 222 F C 2.226 177.956 175.800 -0.117 0.000 1.104 222 F CA 1.378 59.269 58.000 -0.182 0.000 1.232 222 F CB -0.351 38.551 39.000 -0.163 0.000 0.987 222 F HN 0.095 nan 8.300 nan 0.000 0.475 223 c N -0.438 118.174 118.600 0.020 0.000 2.432 223 c HA -0.156 4.416 4.570 0.003 0.000 0.277 223 c C 2.821 176.816 174.090 -0.160 0.000 1.249 223 c CA 1.055 57.394 56.329 0.016 0.000 1.725 223 c CB -1.256 41.295 42.510 0.068 0.000 2.028 223 c HN 0.420 nan 8.230 nan 0.000 0.477 224 V N 2.051 121.833 119.914 -0.220 0.000 2.392 224 V HA -0.202 3.920 4.120 0.003 0.000 0.249 224 V C 2.603 178.559 176.094 -0.229 0.000 1.059 224 V CA 2.488 64.633 62.300 -0.258 0.000 1.051 224 V CB -0.945 30.756 31.823 -0.204 0.000 0.658 224 V HN 0.786 nan 8.190 nan 0.000 0.455 225 S N 0.153 115.700 115.700 -0.255 0.000 2.507 225 S HA -0.105 4.366 4.470 0.003 0.000 0.235 225 S C 1.489 175.922 174.600 -0.279 0.000 0.988 225 S CA 0.655 58.700 58.200 -0.258 0.000 0.944 225 S CB -0.191 62.833 63.200 -0.292 0.000 0.762 225 S HN 0.522 nan 8.310 nan 0.000 0.526 226 R N 1.443 121.770 120.500 -0.290 0.000 2.633 226 R HA 0.311 4.652 4.340 0.003 0.000 0.348 226 R C 0.053 176.254 176.300 -0.165 0.000 1.100 226 R CA 0.027 56.006 56.100 -0.202 0.000 1.068 226 R CB -1.465 28.766 30.300 -0.115 0.000 1.351 226 R HN 0.488 nan 8.270 nan 0.000 0.575 227 N N 1.052 119.638 118.700 -0.190 0.000 2.725 227 N HA -0.214 4.527 4.740 0.003 0.000 0.251 227 N C -0.974 174.422 175.510 -0.189 0.000 1.031 227 N CA 0.975 53.908 53.050 -0.195 0.000 0.720 227 N CB -0.678 37.693 38.487 -0.193 0.000 0.930 227 N HN 0.529 nan 8.380 nan 0.000 0.543 228 S N -1.833 113.751 115.700 -0.193 0.000 2.819 228 S HA 0.700 5.172 4.470 0.003 0.000 0.299 228 S C -1.032 173.380 174.600 -0.314 0.000 1.192 228 S CA -0.965 57.165 58.200 -0.116 0.000 0.847 228 S CB 2.361 65.669 63.200 0.180 0.000 1.224 228 S HN 0.224 nan 8.310 nan 0.000 0.537 229 H N -0.616 118.498 119.070 0.073 0.000 2.980 229 H HA 0.462 5.020 4.556 0.003 0.000 0.367 229 H C -0.791 174.569 175.328 0.054 0.000 1.206 229 H CA -0.695 55.374 56.048 0.035 0.000 1.126 229 H CB 1.327 31.116 29.762 0.044 0.000 1.838 229 H HN 0.571 nan 8.280 nan 0.000 0.552 230 L N 1.396 122.697 121.223 0.130 0.000 2.573 230 L HA -0.066 4.276 4.340 0.003 0.000 0.290 230 L C 1.243 178.213 176.870 0.166 0.000 1.247 230 L CA 0.723 55.624 54.840 0.102 0.000 0.876 230 L CB 0.153 42.163 42.059 -0.081 0.000 1.123 230 L HN 0.513 nan 8.230 nan 0.000 0.505 231 T N 2.398 117.041 114.554 0.148 0.000 2.916 231 T HA 0.164 4.516 4.350 0.003 0.000 0.303 231 T C 0.407 175.087 174.700 -0.032 0.000 1.025 231 T CA -0.655 61.496 62.100 0.087 0.000 1.142 231 T CB 0.386 69.339 68.868 0.142 0.000 0.947 231 T HN 0.747 nan 8.240 nan 0.000 0.544 232 S N 3.125 118.650 115.700 -0.292 0.000 2.669 232 S HA 0.667 5.139 4.470 0.003 0.000 0.270 232 S C -0.562 173.566 174.600 -0.786 0.000 1.225 232 S CA -0.848 56.695 58.200 -1.095 0.000 0.991 232 S CB 1.306 63.810 63.200 -1.161 0.000 0.987 232 S HN 0.568 nan 8.310 nan 0.000 0.552 233 V N 1.473 120.781 119.914 -1.010 0.000 2.524 233 V HA 0.483 4.605 4.120 0.003 0.000 0.297 233 V C 0.552 176.616 176.094 -0.050 0.000 1.035 233 V CA -0.225 61.937 62.300 -0.231 0.000 0.867 233 V CB 1.204 33.105 31.823 0.130 0.000 1.004 233 V HN 1.181 nan 8.190 nan 0.000 0.426 234 T N -1.007 113.536 114.554 -0.018 0.000 3.091 234 T HA 0.371 4.723 4.350 0.003 0.000 0.277 234 T C 0.336 175.132 174.700 0.160 0.000 0.996 234 T CA 0.346 62.499 62.100 0.090 0.000 0.897 234 T CB 0.227 69.104 68.868 0.015 0.000 1.109 234 T HN 0.893 nan 8.240 nan 0.000 0.534 235 S N -0.710 115.079 115.700 0.148 0.000 2.588 235 S HA 0.439 4.911 4.470 0.003 0.000 0.269 235 S C 0.476 175.194 174.600 0.197 0.000 1.157 235 S CA -0.630 57.696 58.200 0.208 0.000 0.824 235 S CB 1.793 65.080 63.200 0.146 0.000 1.126 235 S HN 0.095 nan 8.310 nan 0.000 0.464 236 E N 1.098 121.491 120.200 0.322 0.000 2.077 236 E HA -0.169 4.182 4.350 0.003 0.000 0.193 236 E C 1.867 178.544 176.600 0.127 0.000 0.989 236 E CA 1.896 58.471 56.400 0.292 0.000 0.800 236 E CB -0.245 29.616 29.700 0.267 0.000 0.746 236 E HN 0.769 nan 8.360 nan 0.000 0.452 237 S N 0.108 115.892 115.700 0.141 0.000 2.402 237 S HA -0.213 4.259 4.470 0.003 0.000 0.229 237 S C 1.995 176.647 174.600 0.086 0.000 1.021 237 S CA 1.341 59.636 58.200 0.158 0.000 0.974 237 S CB -0.195 63.162 63.200 0.262 0.000 0.800 237 S HN 0.383 nan 8.310 nan 0.000 0.484 238 E N 1.037 121.306 120.200 0.115 0.000 2.072 238 E HA -0.220 4.132 4.350 0.003 0.000 0.190 238 E C 2.293 178.812 176.600 -0.135 0.000 0.982 238 E CA 1.119 57.520 56.400 0.001 0.000 0.803 238 E CB -0.281 29.493 29.700 0.124 0.000 0.755 238 E HN 0.606 nan 8.360 nan 0.000 0.453 239 Q N 1.187 120.881 119.800 -0.175 0.000 2.096 239 Q HA -0.254 4.088 4.340 0.003 0.000 0.204 239 Q C 1.928 177.872 176.000 -0.093 0.000 0.982 239 Q CA 2.271 57.947 55.803 -0.212 0.000 0.850 239 Q CB -0.167 28.243 28.738 -0.546 0.000 0.901 239 Q HN 0.397 nan 8.270 nan 0.000 0.422 240 E N -1.108 119.014 120.200 -0.129 0.000 2.051 240 E HA -0.203 4.149 4.350 0.003 0.000 0.192 240 E C 1.780 178.022 176.600 -0.597 0.000 0.991 240 E CA 1.119 57.300 56.400 -0.365 0.000 0.799 240 E CB -0.374 29.216 29.700 -0.183 0.000 0.748 240 E HN 0.494 nan 8.360 nan 0.000 0.449 241 F N 1.513 121.070 119.950 -0.653 0.000 2.120 241 F HA -0.228 4.300 4.527 0.003 0.000 0.300 241 F C 1.855 177.300 175.800 -0.591 0.000 1.095 241 F CA 1.563 59.086 58.000 -0.796 0.000 1.249 241 F CB -0.261 37.850 39.000 -1.482 0.000 0.995 241 F HN 0.013 nan 8.300 nan 0.000 0.480 242 L N -0.635 120.231 121.223 -0.596 0.000 2.027 242 L HA -0.211 4.131 4.340 0.003 0.000 0.206 242 L C 2.635 179.327 176.870 -0.296 0.000 1.074 242 L CA 1.675 56.246 54.840 -0.449 0.000 0.745 242 L CB -1.310 40.647 42.059 -0.169 0.000 0.898 242 L HN 0.423 nan 8.230 nan 0.000 0.433 243 Y N 0.236 120.408 120.300 -0.212 0.000 2.242 243 Y HA -0.110 4.442 4.550 0.003 0.000 0.291 243 Y C 2.269 178.061 175.900 -0.180 0.000 1.137 243 Y CA 0.735 58.754 58.100 -0.136 0.000 1.181 243 Y CB -0.762 37.651 38.460 -0.078 0.000 0.989 243 Y HN -0.060 nan 8.280 nan 0.000 0.527 244 K N 0.114 120.100 120.400 -0.690 0.000 2.057 244 K HA -0.093 4.229 4.320 0.003 0.000 0.206 244 K C 1.998 178.344 176.600 -0.424 0.000 1.050 244 K CA 1.923 57.907 56.287 -0.504 0.000 0.935 244 K CB -0.386 31.756 32.500 -0.598 0.000 0.715 244 K HN 0.364 nan 8.250 nan 0.000 0.439 245 T N 1.127 115.300 114.554 -0.635 0.000 2.867 245 T HA -0.087 4.264 4.350 0.003 0.000 0.268 245 T C 1.951 176.253 174.700 -0.663 0.000 1.057 245 T CA 1.163 62.778 62.100 -0.809 0.000 1.136 245 T CB -0.155 67.882 68.868 -1.384 0.000 0.874 245 T HN 0.295 nan 8.240 nan 0.000 0.466 246 A N 0.931 123.526 122.820 -0.375 0.000 2.019 246 A HA 0.331 4.653 4.320 0.003 0.000 0.219 246 A C 2.072 179.685 177.584 0.048 0.000 1.164 246 A CA 1.235 53.225 52.037 -0.079 0.000 0.644 246 A CB -1.229 17.844 19.000 0.121 0.000 0.805 246 A HN 0.803 nan 8.150 nan 0.000 0.449 247 G N -1.991 106.783 108.800 -0.043 0.000 2.305 247 G HA2 0.136 4.098 3.960 0.003 0.000 0.287 247 G HA3 0.136 4.098 3.960 0.003 0.000 0.287 247 G C 1.449 176.365 174.900 0.026 0.000 1.036 247 G CA 1.010 46.095 45.100 -0.025 0.000 0.887 247 G HN 2.120 nan 8.290 nan 0.000 0.505 248 G N -2.264 106.572 108.800 0.061 0.000 2.175 248 G HA2 -0.191 3.771 3.960 0.003 0.000 0.244 248 G HA3 -0.191 3.771 3.960 0.003 0.000 0.244 248 G C 0.404 175.325 174.900 0.035 0.000 0.982 248 G CA 0.512 45.637 45.100 0.042 0.000 0.641 248 G HN 1.328 nan 8.290 nan 0.000 0.527 249 L N 0.689 121.954 121.223 0.071 0.000 2.360 249 L HA 0.646 4.988 4.340 0.003 0.000 0.271 249 L C 0.883 177.745 176.870 -0.013 0.000 1.057 249 L CA -1.207 53.629 54.840 -0.007 0.000 0.803 249 L CB 1.387 43.399 42.059 -0.078 0.000 1.207 249 L HN 0.004 nan 8.230 nan 0.000 0.445 250 I N 1.549 122.021 120.570 -0.163 0.000 2.371 250 I HA 0.220 4.392 4.170 0.003 0.000 0.290 250 I C -0.965 174.916 176.117 -0.393 0.000 1.028 250 I CA -0.132 61.017 61.300 -0.252 0.000 1.345 250 I CB 0.428 38.171 38.000 -0.428 0.000 1.407 250 I HN 0.375 nan 8.210 nan 0.000 0.501 251 Y N 3.911 124.102 120.300 -0.182 0.000 2.409 251 Y HA 0.293 4.845 4.550 0.003 0.000 0.343 251 Y C -0.315 175.574 175.900 -0.018 0.000 0.973 251 Y CA -0.713 57.350 58.100 -0.062 0.000 1.064 251 Y CB 1.365 39.827 38.460 0.005 0.000 1.207 251 Y HN 0.497 nan 8.280 nan 0.000 0.452 252 W N 5.722 127.181 121.300 0.265 0.000 2.257 252 W HA 0.321 4.983 4.660 0.003 0.000 0.337 252 W C 0.228 176.889 176.519 0.237 0.000 1.321 252 W CA -0.219 57.297 57.345 0.285 0.000 1.267 252 W CB 0.388 30.055 29.460 0.345 0.000 1.187 252 W HN 0.372 nan 8.180 nan 0.000 0.565 253 I N -0.298 120.603 120.570 0.552 0.000 3.436 253 I HA 0.742 4.914 4.170 0.003 0.000 0.300 253 I C 1.067 177.482 176.117 0.496 0.000 1.131 253 I CA -1.247 60.271 61.300 0.363 0.000 1.001 253 I CB 1.324 39.440 38.000 0.193 0.000 1.305 253 I HN 0.474 nan 8.210 nan 0.000 0.494 254 G N 1.877 110.969 108.800 0.486 0.000 3.210 254 G HA2 0.243 4.205 3.960 0.003 0.000 0.220 254 G HA3 0.243 4.205 3.960 0.003 0.000 0.220 254 G C 0.362 175.710 174.900 0.748 0.000 1.200 254 G CA -0.230 45.248 45.100 0.630 0.000 0.834 254 G HN 0.376 nan 8.290 nan 0.000 0.524 255 L N 1.110 122.624 121.223 0.485 0.000 2.410 255 L HA 0.431 4.773 4.340 0.003 0.000 0.273 255 L C 0.436 177.414 176.870 0.179 0.000 1.144 255 L CA 0.141 55.013 54.840 0.054 0.000 0.863 255 L CB 1.341 43.213 42.059 -0.312 0.000 1.140 255 L HN 0.039 nan 8.230 nan 0.000 0.463 256 T N 3.014 117.627 114.554 0.098 0.000 2.885 256 T HA 0.290 4.642 4.350 0.003 0.000 0.322 256 T C -0.821 173.657 174.700 -0.370 0.000 1.387 256 T CA -0.866 61.107 62.100 -0.211 0.000 1.041 256 T CB 1.275 69.715 68.868 -0.714 0.000 1.287 256 T HN 0.441 nan 8.240 nan 0.000 0.491 257 K N 1.669 121.635 120.400 -0.724 0.000 2.326 257 K HA 0.674 4.996 4.320 0.003 0.000 0.275 257 K C -0.341 175.974 176.600 -0.475 0.000 1.018 257 K CA -0.390 55.411 56.287 -0.809 0.000 0.962 257 K CB 0.994 32.941 32.500 -0.921 0.000 0.953 257 K HN 0.659 nan 8.250 nan 0.000 0.475 258 A N 1.446 124.034 122.820 -0.388 0.000 2.587 258 A HA 0.810 5.132 4.320 0.003 0.000 0.293 258 A C -0.398 177.060 177.584 -0.210 0.000 1.087 258 A CA -0.150 51.739 52.037 -0.246 0.000 0.692 258 A CB 1.601 20.507 19.000 -0.156 0.000 1.291 258 A HN 0.828 nan 8.150 nan 0.000 0.407 259 G N -0.323 108.384 108.800 -0.155 0.000 2.781 259 G HA2 -0.035 3.927 3.960 0.003 0.000 0.683 259 G HA3 -0.035 3.927 3.960 0.003 0.000 0.683 259 G C 0.672 175.486 174.900 -0.143 0.000 1.390 259 G CA 0.096 45.121 45.100 -0.124 0.000 0.850 259 G HN 1.051 nan 8.290 nan 0.000 0.557 260 M N 0.018 119.551 119.600 -0.110 0.000 2.213 260 M HA -0.068 4.413 4.480 0.003 0.000 0.263 260 M C 2.293 178.517 176.300 -0.127 0.000 1.062 260 M CA 2.198 57.431 55.300 -0.110 0.000 1.105 260 M CB -0.302 32.250 32.600 -0.079 0.000 1.385 260 M HN 0.753 nan 8.290 nan 0.000 0.417 261 E N -0.752 119.375 120.200 -0.123 0.000 2.435 261 E HA 0.051 4.403 4.350 0.003 0.000 0.195 261 E C 0.939 177.428 176.600 -0.185 0.000 1.029 261 E CA 0.395 56.720 56.400 -0.125 0.000 0.865 261 E CB 0.137 29.784 29.700 -0.088 0.000 0.833 261 E HN 0.675 nan 8.360 nan 0.000 0.510 262 G N 2.692 111.345 108.800 -0.245 0.000 2.182 262 G HA2 -0.204 3.758 3.960 0.003 0.000 0.248 262 G HA3 -0.204 3.758 3.960 0.003 0.000 0.248 262 G C -0.421 174.204 174.900 -0.458 0.000 1.042 262 G CA 0.101 44.974 45.100 -0.377 0.000 0.775 262 G HN 0.154 nan 8.290 nan 0.000 0.501 263 D N -0.663 119.542 120.400 -0.324 0.000 2.362 263 D HA 0.301 4.942 4.640 0.003 0.000 0.242 263 D C 0.926 176.955 176.300 -0.452 0.000 1.132 263 D CA 0.047 53.876 54.000 -0.285 0.000 0.907 263 D CB 0.476 41.214 40.800 -0.104 0.000 1.195 263 D HN 0.319 nan 8.370 nan 0.000 0.429 264 W N 0.952 122.015 121.300 -0.396 0.000 2.170 264 W HA 0.209 4.871 4.660 0.003 0.000 0.336 264 W C 1.023 176.989 176.519 -0.922 0.000 1.283 264 W CA -0.039 56.882 57.345 -0.708 0.000 1.224 264 W CB 0.506 29.425 29.460 -0.901 0.000 1.132 264 W HN 0.219 nan 8.180 nan 0.000 0.571 265 S N 0.998 116.398 115.700 -0.500 0.000 2.671 265 S HA 0.629 5.100 4.470 0.003 0.000 0.277 265 S C -1.701 172.746 174.600 -0.254 0.000 1.165 265 S CA -1.296 56.724 58.200 -0.300 0.000 0.822 265 S CB 1.079 64.221 63.200 -0.098 0.000 1.150 265 S HN 0.463 nan 8.310 nan 0.000 0.479 266 W N 0.652 122.085 121.300 0.220 0.000 2.478 266 W HA 0.582 5.243 4.660 0.002 0.000 0.318 266 W C 1.220 177.823 176.519 0.140 0.000 1.062 266 W CA -0.888 56.581 57.345 0.207 0.000 1.210 266 W CB 1.876 31.463 29.460 0.211 0.000 1.325 266 W HN 0.605 nan 8.180 nan 0.000 0.496 267 V N 3.068 123.254 119.914 0.454 0.000 2.759 267 V HA -0.236 3.886 4.120 0.003 0.000 0.256 267 V C 1.593 177.661 176.094 -0.043 0.000 1.080 267 V CA 2.452 64.916 62.300 0.275 0.000 1.101 267 V CB -0.393 31.683 31.823 0.421 0.000 0.698 267 V HN 0.707 nan 8.190 nan 0.000 0.477 268 D N -1.691 118.672 120.400 -0.062 0.000 2.336 268 D HA -0.040 4.602 4.640 0.003 0.000 0.229 268 D C 0.737 176.959 176.300 -0.129 0.000 1.061 268 D CA 0.723 54.495 54.000 -0.380 0.000 0.875 268 D CB -0.240 40.481 40.800 -0.133 0.000 0.904 268 D HN 0.505 nan 8.370 nan 0.000 0.525 269 D N -1.216 119.209 120.400 0.041 0.000 3.006 269 D HA -0.146 4.496 4.640 0.003 0.000 0.205 269 D C -0.566 175.829 176.300 0.159 0.000 1.075 269 D CA 1.076 55.139 54.000 0.104 0.000 1.000 269 D CB -2.204 38.624 40.800 0.046 0.000 1.097 269 D HN 0.288 nan 8.370 nan 0.000 0.426 270 T N 2.443 117.106 114.554 0.181 0.000 2.871 270 T HA 0.232 4.583 4.350 0.003 0.000 0.296 270 T C -2.220 172.717 174.700 0.396 0.000 0.998 270 T CA -0.446 61.776 62.100 0.203 0.000 1.162 270 T CB 0.905 69.799 68.868 0.044 0.000 0.947 270 T HN -0.039 nan 8.240 nan 0.000 0.536 271 P HA 0.082 nan 4.420 nan 0.000 0.264 271 P C -0.519 177.063 177.300 0.470 0.000 1.193 271 P CA -0.280 63.013 63.100 0.321 0.000 0.763 271 P CB 0.215 32.039 31.700 0.207 0.000 0.810 272 F N 3.826 123.956 119.950 0.300 0.000 2.445 272 F HA 0.236 4.765 4.527 0.003 0.000 0.359 272 F C 0.663 176.622 175.800 0.265 0.000 1.101 272 F CA -0.349 57.819 58.000 0.279 0.000 1.177 272 F CB 0.310 39.313 39.000 0.006 0.000 1.110 272 F HN 0.173 nan 8.300 nan 0.000 0.522 273 N N 6.517 125.104 118.700 -0.189 0.000 2.558 273 N HA 0.059 4.800 4.740 0.003 0.000 0.233 273 N C 0.824 176.209 175.510 -0.207 0.000 1.038 273 N CA -0.005 52.998 53.050 -0.078 0.000 0.934 273 N CB 0.916 39.410 38.487 0.011 0.000 1.175 273 N HN 0.867 nan 8.380 nan 0.000 0.512 274 K N 2.511 122.955 120.400 0.074 0.000 2.057 274 K HA -0.066 4.256 4.320 0.003 0.000 0.207 274 K C 1.276 177.967 176.600 0.152 0.000 1.049 274 K CA 1.106 57.551 56.287 0.263 0.000 0.931 274 K CB 0.217 32.951 32.500 0.390 0.000 0.714 274 K HN 0.283 nan 8.250 nan 0.000 0.440 275 V N 1.475 121.443 119.914 0.091 0.000 2.255 275 V HA -0.250 3.871 4.120 0.003 0.000 0.247 275 V C 2.299 178.391 176.094 -0.003 0.000 1.051 275 V CA 1.739 64.069 62.300 0.050 0.000 1.018 275 V CB -0.398 31.448 31.823 0.039 0.000 0.641 275 V HN 0.436 nan 8.190 nan 0.000 0.445 276 Q N -0.791 118.996 119.800 -0.022 0.000 2.432 276 Q HA 0.051 4.392 4.340 0.003 0.000 0.205 276 Q C 2.252 178.152 176.000 -0.167 0.000 0.945 276 Q CA 0.763 56.523 55.803 -0.072 0.000 0.924 276 Q CB 0.192 28.927 28.738 -0.005 0.000 1.016 276 Q HN 0.580 nan 8.270 nan 0.000 0.503 277 S N 0.364 116.015 115.700 -0.083 0.000 2.503 277 S HA 0.137 4.609 4.470 0.003 0.000 0.217 277 S C 1.844 176.396 174.600 -0.080 0.000 0.999 277 S CA 0.431 58.617 58.200 -0.024 0.000 0.914 277 S CB 0.281 63.549 63.200 0.115 0.000 0.782 277 S HN 0.420 nan 8.310 nan 0.000 0.520 278 A N 3.089 125.919 122.820 0.016 0.000 1.948 278 A HA -0.220 4.102 4.320 0.003 0.000 0.220 278 A C 2.059 179.628 177.584 -0.025 0.000 1.177 278 A CA 1.705 53.828 52.037 0.142 0.000 0.636 278 A CB -0.606 18.437 19.000 0.071 0.000 0.815 278 A HN 0.665 nan 8.150 nan 0.000 0.449 279 R N -1.974 118.329 120.500 -0.328 0.000 2.241 279 R HA -0.054 4.288 4.340 0.003 0.000 0.224 279 R C 0.908 176.929 176.300 -0.464 0.000 1.101 279 R CA 1.511 57.361 56.100 -0.417 0.000 0.995 279 R CB -0.527 29.434 30.300 -0.565 0.000 0.870 279 R HN 0.426 nan 8.270 nan 0.000 0.463 280 F N -0.558 119.088 119.950 -0.506 0.000 2.776 280 F HA 0.262 4.791 4.527 0.003 0.000 0.300 280 F C 0.300 175.466 175.800 -1.057 0.000 1.116 280 F CA -1.324 56.056 58.000 -1.033 0.000 1.375 280 F CB -0.240 37.610 39.000 -1.917 0.000 1.109 280 F HN -0.072 nan 8.300 nan 0.000 0.585 281 W N 0.971 122.072 121.300 -0.333 0.000 2.261 281 W HA 0.411 5.073 4.660 0.003 0.000 0.323 281 W C 0.301 176.776 176.519 -0.074 0.000 1.243 281 W CA -0.761 56.535 57.345 -0.080 0.000 1.210 281 W CB 0.311 29.778 29.460 0.011 0.000 1.149 281 W HN -0.287 nan 8.180 nan 0.000 0.562 282 I N 5.334 126.059 120.570 0.259 0.000 2.752 282 I HA -0.062 4.109 4.170 0.003 0.000 0.289 282 I C -1.676 174.516 176.117 0.124 0.000 1.197 282 I CA -1.436 59.946 61.300 0.136 0.000 1.432 282 I CB 0.076 38.153 38.000 0.127 0.000 1.359 282 I HN -0.009 nan 8.210 nan 0.000 0.571 283 P HA -0.016 nan 4.420 nan 0.000 0.260 283 P C 0.724 178.043 177.300 0.032 0.000 1.185 283 P CA 0.859 63.981 63.100 0.037 0.000 0.763 283 P CB 0.440 32.148 31.700 0.013 0.000 0.776 284 G N 1.881 110.690 108.800 0.015 0.000 2.238 284 G HA2 -0.149 3.813 3.960 0.003 0.000 0.217 284 G HA3 -0.149 3.813 3.960 0.003 0.000 0.217 284 G C -0.053 174.837 174.900 -0.016 0.000 0.996 284 G CA -0.407 44.694 45.100 0.001 0.000 0.632 284 G HN 0.505 nan 8.290 nan 0.000 0.503 285 E N 1.391 121.589 120.200 -0.003 0.000 2.221 285 E HA 0.525 4.877 4.350 0.003 0.000 0.268 285 E C -2.656 173.705 176.600 -0.398 0.000 0.933 285 E CA -1.908 54.457 56.400 -0.058 0.000 0.809 285 E CB 2.193 31.997 29.700 0.175 0.000 1.190 285 E HN 0.219 nan 8.360 nan 0.000 0.406 286 P HA 0.117 nan 4.420 nan 0.000 0.280 286 P C 0.033 177.236 177.300 -0.162 0.000 1.244 286 P CA -0.207 62.611 63.100 -0.471 0.000 0.784 286 P CB 0.623 31.944 31.700 -0.632 0.000 0.913 287 N N 1.652 120.335 118.700 -0.030 0.000 2.171 287 N HA -0.059 4.683 4.740 0.003 0.000 0.212 287 N C 0.446 175.978 175.510 0.036 0.000 1.184 287 N CA -0.299 52.751 53.050 -0.001 0.000 0.888 287 N CB -0.970 37.523 38.487 0.009 0.000 1.038 287 N HN 0.220 nan 8.380 nan 0.000 0.517 288 N N 0.831 119.578 118.700 0.078 0.000 2.708 288 N HA -0.232 4.510 4.740 0.003 0.000 0.251 288 N C -0.501 175.041 175.510 0.053 0.000 1.017 288 N CA 0.735 53.841 53.050 0.093 0.000 0.742 288 N CB -1.551 36.994 38.487 0.097 0.000 0.943 288 N HN 0.613 nan 8.380 nan 0.000 0.539 289 A N 0.162 123.012 122.820 0.049 0.000 2.583 289 A HA 0.403 4.725 4.320 0.003 0.000 0.249 289 A C 1.832 179.428 177.584 0.020 0.000 1.035 289 A CA 1.131 53.189 52.037 0.035 0.000 0.777 289 A CB -0.716 18.310 19.000 0.043 0.000 0.942 289 A HN 1.662 nan 8.150 nan 0.000 0.516 290 G N 2.509 111.319 108.800 0.017 0.000 2.155 290 G HA2 -0.300 3.662 3.960 0.003 0.000 0.257 290 G HA3 -0.300 3.662 3.960 0.003 0.000 0.257 290 G C 0.391 175.296 174.900 0.009 0.000 0.983 290 G CA 0.581 45.687 45.100 0.011 0.000 0.676 290 G HN 1.789 nan 8.290 nan 0.000 0.528 291 N N -0.834 117.878 118.700 0.021 0.000 2.725 291 N HA -0.181 4.561 4.740 0.003 0.000 0.249 291 N C 0.198 175.724 175.510 0.027 0.000 1.103 291 N CA 1.525 54.608 53.050 0.055 0.000 0.707 291 N CB -1.646 36.873 38.487 0.053 0.000 1.043 291 N HN 0.892 nan 8.380 nan 0.000 0.553 292 N N -0.155 118.462 118.700 -0.138 0.000 2.390 292 N HA 0.024 4.766 4.740 0.003 0.000 0.259 292 N C -1.239 173.930 175.510 -0.568 0.000 1.395 292 N CA -0.004 52.802 53.050 -0.406 0.000 0.852 292 N CB 0.583 38.981 38.487 -0.149 0.000 1.371 292 N HN 0.187 nan 8.380 nan 0.000 0.491 293 E N 0.855 120.777 120.200 -0.463 0.000 2.267 293 E HA 0.163 4.515 4.350 0.003 0.000 0.241 293 E C -0.611 176.002 176.600 0.021 0.000 0.950 293 E CA -0.442 55.885 56.400 -0.121 0.000 0.776 293 E CB 0.530 30.292 29.700 0.104 0.000 1.207 293 E HN 0.323 nan 8.360 nan 0.000 0.436 294 H N -0.112 118.999 119.070 0.069 0.000 2.592 294 H HA 0.247 4.804 4.556 0.003 0.000 0.279 294 H C -0.005 175.226 175.328 -0.162 0.000 1.089 294 H CA -0.434 55.523 56.048 -0.152 0.000 1.150 294 H CB 0.216 29.823 29.762 -0.257 0.000 1.575 294 H HN 0.283 nan 8.280 nan 0.000 0.547 295 c N -0.144 118.572 118.600 0.192 0.000 2.971 295 c HA 0.825 5.397 4.570 0.003 0.000 0.310 295 c C 0.932 175.293 174.090 0.452 0.000 1.285 295 c CA -0.802 55.538 56.329 0.019 0.000 1.593 295 c CB 1.946 44.027 42.510 -0.715 0.000 2.076 295 c HN 0.582 nan 8.230 nan 0.000 0.472 296 G N 1.502 110.523 108.800 0.369 0.000 2.482 296 G HA2 0.692 4.654 3.960 0.003 0.000 0.317 296 G HA3 0.692 4.654 3.960 0.003 0.000 0.317 296 G C -1.317 173.845 174.900 0.436 0.000 1.241 296 G CA -0.344 44.908 45.100 0.254 0.000 0.967 296 G HN 0.895 nan 8.290 nan 0.000 0.482 297 N N -0.117 118.706 118.700 0.205 0.000 2.380 297 N HA 0.521 5.263 4.740 0.003 0.000 0.290 297 N C -1.037 174.480 175.510 0.012 0.000 1.236 297 N CA -1.025 52.072 53.050 0.078 0.000 0.780 297 N CB 1.612 39.867 38.487 -0.387 0.000 1.438 297 N HN 0.354 nan 8.380 nan 0.000 0.491 298 I N 0.587 121.190 120.570 0.056 0.000 2.342 298 I HA 0.205 4.377 4.170 0.003 0.000 0.291 298 I C 1.016 177.162 176.117 0.048 0.000 1.010 298 I CA -0.253 61.134 61.300 0.144 0.000 1.308 298 I CB 1.388 39.505 38.000 0.195 0.000 1.400 298 I HN 0.797 nan 8.210 nan 0.000 0.488 299 K N 5.144 125.572 120.400 0.046 0.000 2.509 299 K HA 0.343 4.665 4.320 0.003 0.000 0.205 299 K C 0.402 177.000 176.600 -0.004 0.000 1.336 299 K CA 0.016 56.289 56.287 -0.024 0.000 0.912 299 K CB 0.668 33.142 32.500 -0.044 0.000 1.568 299 K HN 0.604 nan 8.250 nan 0.000 0.475 300 A N 2.603 125.418 122.820 -0.009 0.000 2.309 300 A HA 0.437 4.759 4.320 0.003 0.000 0.298 300 A C -2.501 175.007 177.584 -0.127 0.000 1.165 300 A CA -1.502 50.501 52.037 -0.057 0.000 0.821 300 A CB 0.445 19.403 19.000 -0.069 0.000 1.102 300 A HN 0.152 nan 8.150 nan 0.000 0.500 301 P HA 0.195 nan 4.420 nan 0.000 0.249 301 P C -0.502 176.419 177.300 -0.632 0.000 1.737 301 P CA 0.591 63.572 63.100 -0.198 0.000 1.128 301 P CB 0.125 31.828 31.700 0.006 0.000 1.942 302 S N 0.932 115.955 115.700 -1.129 0.000 2.567 302 S HA 0.282 4.754 4.470 0.003 0.000 0.270 302 S C 0.718 174.792 174.600 -0.876 0.000 1.152 302 S CA -0.691 56.952 58.200 -0.928 0.000 0.835 302 S CB 0.505 63.480 63.200 -0.376 0.000 1.115 302 S HN 0.065 nan 8.310 nan 0.000 0.459 303 L N 1.138 122.123 121.223 -0.396 0.000 2.127 303 L HA -0.047 4.295 4.340 0.003 0.000 0.211 303 L C 0.616 177.441 176.870 -0.074 0.000 1.089 303 L CA 1.166 55.976 54.840 -0.050 0.000 0.757 303 L CB -0.303 41.819 42.059 0.105 0.000 0.899 303 L HN 0.624 nan 8.230 nan 0.000 0.434 304 Q N -0.295 119.424 119.800 -0.135 0.000 2.534 304 Q HA 0.256 4.598 4.340 0.003 0.000 0.223 304 Q C 0.471 176.393 176.000 -0.130 0.000 1.239 304 Q CA 0.397 56.128 55.803 -0.119 0.000 0.936 304 Q CB 1.002 29.697 28.738 -0.072 0.000 1.457 304 Q HN 0.230 nan 8.270 nan 0.000 0.547 305 A N 1.340 124.067 122.820 -0.154 0.000 2.226 305 A HA 0.179 4.500 4.320 0.003 0.000 0.207 305 A C -0.447 177.219 177.584 0.138 0.000 1.293 305 A CA -0.316 51.693 52.037 -0.047 0.000 0.968 305 A CB 0.421 19.399 19.000 -0.037 0.000 1.044 305 A HN 0.490 nan 8.150 nan 0.000 0.493 306 W N 0.757 122.022 121.300 -0.058 0.000 2.202 306 W HA 0.588 5.250 4.660 0.004 0.000 0.332 306 W C 0.144 176.713 176.519 0.084 0.000 1.263 306 W CA -0.852 56.414 57.345 -0.133 0.000 1.223 306 W CB -0.084 29.012 29.460 -0.608 0.000 1.128 306 W HN 0.349 nan 8.180 nan 0.000 0.573 307 N N 1.501 120.393 118.700 0.320 0.000 2.242 307 N HA 0.182 4.923 4.740 0.003 0.000 0.292 307 N C -1.560 174.144 175.510 0.323 0.000 1.125 307 N CA -0.558 52.691 53.050 0.332 0.000 0.783 307 N CB 1.424 40.003 38.487 0.154 0.000 1.558 307 N HN 0.305 nan 8.380 nan 0.000 0.472 308 D N 1.593 122.205 120.400 0.354 0.000 2.256 308 D HA 0.599 5.241 4.640 0.003 0.000 0.250 308 D C -0.794 175.681 176.300 0.291 0.000 1.093 308 D CA -0.519 53.683 54.000 0.337 0.000 0.882 308 D CB 1.447 42.490 40.800 0.405 0.000 1.185 308 D HN 0.585 nan 8.370 nan 0.000 0.437 309 A N 2.449 125.491 122.820 0.369 0.000 2.566 309 A HA 0.671 4.993 4.320 0.003 0.000 0.292 309 A C -2.949 174.883 177.584 0.414 0.000 1.112 309 A CA -1.704 50.545 52.037 0.352 0.000 0.707 309 A CB 1.381 20.576 19.000 0.325 0.000 1.302 309 A HN 0.412 nan 8.150 nan 0.000 0.409 310 P HA 0.210 nan 4.420 nan 0.000 0.267 310 P C 0.569 178.104 177.300 0.391 0.000 1.209 310 P CA -0.180 63.053 63.100 0.222 0.000 0.763 310 P CB 0.363 32.154 31.700 0.152 0.000 0.816 311 c N 1.747 120.454 118.600 0.179 0.000 2.410 311 c HA -0.111 4.461 4.570 0.003 0.000 0.281 311 c C 1.715 175.946 174.090 0.234 0.000 1.318 311 c CA 1.056 57.432 56.329 0.079 0.000 1.776 311 c CB -1.244 41.217 42.510 -0.082 0.000 1.942 311 c HN 0.606 nan 8.230 nan 0.000 0.508 312 D N 0.189 120.727 120.400 0.229 0.000 2.340 312 D HA 0.040 4.681 4.640 0.003 0.000 0.220 312 D C 0.814 177.257 176.300 0.238 0.000 1.039 312 D CA 0.430 54.554 54.000 0.206 0.000 0.866 312 D CB -0.037 40.836 40.800 0.121 0.000 0.913 312 D HN 0.555 nan 8.370 nan 0.000 0.523 313 K N 1.184 121.793 120.400 0.347 0.000 2.202 313 K HA 0.157 4.479 4.320 0.003 0.000 0.264 313 K C 0.093 176.797 176.600 0.174 0.000 1.010 313 K CA -0.174 56.207 56.287 0.157 0.000 0.940 313 K CB 0.788 33.337 32.500 0.082 0.000 0.983 313 K HN -0.057 nan 8.250 nan 0.000 0.475 314 T N 0.240 114.684 114.554 -0.184 0.000 2.795 314 T HA 0.572 4.924 4.350 0.003 0.000 0.282 314 T C -0.553 173.808 174.700 -0.565 0.000 0.980 314 T CA -0.665 61.379 62.100 -0.093 0.000 1.012 314 T CB 0.277 69.129 68.868 -0.026 0.000 0.936 314 T HN 0.284 nan 8.240 nan 0.000 0.457 315 F N 0.729 120.670 119.950 -0.014 0.000 2.643 315 F HA 0.542 5.071 4.527 0.003 0.000 0.314 315 F C 0.182 175.974 175.800 -0.013 0.000 1.096 315 F CA -1.577 56.285 58.000 -0.231 0.000 0.953 315 F CB 1.496 40.084 39.000 -0.686 0.000 1.345 315 F HN 0.507 nan 8.300 nan 0.000 0.468 316 L N 1.607 122.847 121.223 0.029 0.000 2.473 316 L HA 0.164 4.506 4.340 0.003 0.000 0.280 316 L C -0.578 176.430 176.870 0.231 0.000 1.266 316 L CA 0.369 55.159 54.840 -0.085 0.000 0.824 316 L CB 0.012 41.714 42.059 -0.594 0.000 1.091 316 L HN 0.621 nan 8.230 nan 0.000 0.534 317 F N -0.996 119.130 119.950 0.293 0.000 2.668 317 F HA 0.715 5.244 4.527 0.003 0.000 0.309 317 F C -1.066 174.863 175.800 0.216 0.000 1.117 317 F CA -1.255 56.956 58.000 0.351 0.000 0.951 317 F CB 1.071 40.246 39.000 0.290 0.000 1.323 317 F HN 0.047 nan 8.300 nan 0.000 0.451 318 I N 2.467 123.177 120.570 0.233 0.000 2.382 318 I HA 0.424 4.596 4.170 0.003 0.000 0.286 318 I C -0.784 175.406 176.117 0.121 0.000 1.002 318 I CA -0.592 60.617 61.300 -0.151 0.000 1.135 318 I CB 1.426 39.105 38.000 -0.535 0.000 1.288 318 I HN 0.703 nan 8.210 nan 0.000 0.448 319 c N 4.952 123.665 118.600 0.189 0.000 2.459 319 c HA 0.525 5.097 4.570 0.003 0.000 0.374 319 c C 0.317 174.552 174.090 0.241 0.000 1.241 319 c CA -0.570 55.920 56.329 0.268 0.000 2.352 319 c CB 0.883 43.616 42.510 0.372 0.000 2.490 319 c HN 0.721 nan 8.230 nan 0.000 0.583 320 K N 1.786 122.316 120.400 0.217 0.000 2.482 320 K HA 0.647 4.969 4.320 0.003 0.000 0.251 320 K C -1.052 175.607 176.600 0.097 0.000 0.936 320 K CA -0.442 55.855 56.287 0.016 0.000 0.791 320 K CB 1.107 33.513 32.500 -0.157 0.000 1.213 320 K HN 0.961 nan 8.250 nan 0.000 0.428 321 R N 2.477 123.016 120.500 0.065 0.000 2.604 321 R HA 0.498 4.840 4.340 0.003 0.000 0.281 321 R C -3.051 173.276 176.300 0.044 0.000 1.020 321 R CA -2.194 53.919 56.100 0.022 0.000 0.899 321 R CB 1.461 31.716 30.300 -0.076 0.000 1.205 321 R HN 0.294 nan 8.270 nan 0.000 0.450 322 P HA -0.071 nan 4.420 nan 0.000 0.269 322 P C -1.277 176.135 177.300 0.187 0.000 1.209 322 P CA -0.211 62.936 63.100 0.079 0.000 0.776 322 P CB 0.207 31.924 31.700 0.029 0.000 0.876 323 Y N 3.666 124.066 120.300 0.167 0.000 2.465 323 Y HA 0.311 4.863 4.550 0.003 0.000 0.331 323 Y C -0.734 175.222 175.900 0.093 0.000 1.102 323 Y CA -0.189 58.048 58.100 0.228 0.000 1.358 323 Y CB 0.297 38.943 38.460 0.310 0.000 1.213 323 Y HN 0.067 nan 8.280 nan 0.000 0.525 324 V N 9.399 129.026 119.914 -0.478 0.000 2.380 324 V HA 0.288 4.410 4.120 0.003 0.000 0.286 324 V C -1.690 174.025 176.094 -0.632 0.000 1.015 324 V CA -1.617 60.389 62.300 -0.491 0.000 0.834 324 V CB 0.769 32.458 31.823 -0.223 0.000 1.009 324 V HN 0.812 nan 8.190 nan 0.000 0.428 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.852 63.100 -0.412 0.000 0.800 325 P CB 0.000 31.557 31.700 -0.238 0.000 0.726