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 1qtn_1_A DATA FIRST_RESID 223 DATA SEQUENCE DKVYQMKSKP RGYCLIINNH NFAKAREKVP KLHSIRDRNG THLDAGALTT DATA SEQUENCE TFEELHFEIK PHDDCTVEQI YEILKIYQLM DHSNMDCFIC CILSHGDKGI DATA SEQUENCE IYGTDGQEAP IYELTSQFTG LKCPSLAGKP KVFFIQACQG DNYQKGIPVE DATA SEQUENCE TD 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 223 D HA 0.000 nan 4.640 nan 0.000 0.175 223 D C 0.000 176.282 176.300 -0.030 0.000 2.045 223 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 223 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 224 K N 0.515 120.884 120.400 -0.051 0.000 2.326 224 K HA 0.592 4.911 4.320 -0.000 0.000 0.275 224 K C -0.291 176.245 176.600 -0.107 0.000 1.018 224 K CA -0.519 55.720 56.287 -0.079 0.000 0.962 224 K CB 1.186 33.623 32.500 -0.106 0.000 0.953 224 K HN 0.060 nan 8.250 nan 0.000 0.475 225 V N 3.197 123.052 119.914 -0.098 0.000 2.709 225 V HA 0.180 4.300 4.120 -0.000 0.000 0.308 225 V C -0.869 175.188 176.094 -0.062 0.000 1.062 225 V CA -1.123 61.137 62.300 -0.067 0.000 0.901 225 V CB 0.961 32.791 31.823 0.011 0.000 1.003 225 V HN 0.560 nan 8.190 nan 0.000 0.425 226 Y N 2.009 122.333 120.300 0.040 0.000 2.702 226 Y HA 0.087 4.639 4.550 0.004 0.000 0.336 226 Y C 1.002 176.925 175.900 0.038 0.000 1.235 226 Y CA 0.429 58.554 58.100 0.041 0.000 1.492 226 Y CB 0.318 38.809 38.460 0.052 0.000 1.308 226 Y HN 0.674 nan 8.280 nan 0.000 0.589 227 Q N 2.931 122.851 119.800 0.200 0.000 2.286 227 Q HA 0.181 4.521 4.340 -0.000 0.000 0.290 227 Q C -0.749 175.317 176.000 0.110 0.000 1.049 227 Q CA 0.022 55.896 55.803 0.118 0.000 0.923 227 Q CB 0.267 29.058 28.738 0.087 0.000 1.183 227 Q HN 0.726 nan 8.270 nan 0.000 0.383 228 M N 4.581 124.224 119.600 0.072 0.000 3.432 228 M HA 0.245 4.725 4.480 -0.000 0.000 0.390 228 M C -1.485 174.820 176.300 0.008 0.000 1.811 228 M CA 0.221 55.551 55.300 0.049 0.000 0.536 228 M CB 0.657 33.313 32.600 0.093 0.000 1.681 228 M HN 0.680 nan 8.290 nan 0.000 0.462 229 K N -1.072 119.318 120.400 -0.018 0.000 2.464 229 K HA 0.311 4.631 4.320 -0.000 0.000 0.206 229 K C 0.516 177.069 176.600 -0.078 0.000 1.186 229 K CA 0.243 56.504 56.287 -0.043 0.000 0.990 229 K CB 0.811 33.296 32.500 -0.025 0.000 1.003 229 K HN 0.574 nan 8.250 nan 0.000 0.562 230 S N 1.556 117.206 115.700 -0.084 0.000 2.579 230 S HA 0.161 4.631 4.470 -0.000 0.000 0.275 230 S C -0.110 174.402 174.600 -0.146 0.000 1.345 230 S CA -0.275 57.864 58.200 -0.102 0.000 1.031 230 S CB 0.682 63.827 63.200 -0.092 0.000 0.892 230 S HN 0.032 nan 8.310 nan 0.000 0.529 231 K N 2.610 122.930 120.400 -0.134 0.000 2.621 231 K HA 0.368 4.687 4.320 -0.000 0.000 0.233 231 K C -2.537 174.000 176.600 -0.105 0.000 0.972 231 K CA -1.316 54.887 56.287 -0.139 0.000 0.988 231 K CB 1.472 33.881 32.500 -0.153 0.000 1.187 231 K HN 0.652 nan 8.250 nan 0.000 0.471 232 P HA 0.271 nan 4.420 nan 0.000 0.276 232 P C 0.464 177.604 177.300 -0.266 0.000 1.252 232 P CA -0.628 62.375 63.100 -0.163 0.000 0.802 232 P CB 1.117 32.722 31.700 -0.158 0.000 1.035 233 R N 0.129 120.361 120.500 -0.447 0.000 2.096 233 R HA 0.119 4.459 4.340 -0.000 0.000 0.235 233 R C 1.314 177.327 176.300 -0.477 0.000 1.127 233 R CA 1.330 57.067 56.100 -0.605 0.000 0.968 233 R CB -1.059 28.451 30.300 -1.317 0.000 0.861 233 R HN 0.847 nan 8.270 nan 0.000 0.440 234 G N -1.778 106.746 108.800 -0.459 0.000 2.324 234 G HA2 0.204 4.163 3.960 -0.000 0.000 0.293 234 G HA3 0.204 4.163 3.960 -0.000 0.000 0.293 234 G C -1.746 173.129 174.900 -0.041 0.000 1.297 234 G CA -0.964 44.039 45.100 -0.162 0.000 0.853 234 G HN -0.030 nan 8.290 nan 0.000 0.535 235 Y N -0.752 119.734 120.300 0.309 0.000 2.309 235 Y HA 0.531 5.081 4.550 0.000 0.000 0.327 235 Y C 0.897 176.795 175.900 -0.004 0.000 1.172 235 Y CA -0.599 57.627 58.100 0.209 0.000 1.280 235 Y CB 1.664 40.284 38.460 0.265 0.000 1.234 235 Y HN 0.569 nan 8.280 nan 0.000 0.512 236 C N 6.588 125.919 119.300 0.052 0.000 2.362 236 C HA 0.555 5.015 4.460 -0.000 0.000 0.309 236 C C -0.489 174.330 174.990 -0.284 0.000 1.110 236 C CA -1.098 57.728 59.018 -0.320 0.000 1.485 236 C CB -1.823 25.681 27.740 -0.394 0.000 1.949 236 C HN 0.760 nan 8.230 nan 0.000 0.419 237 L N 6.126 127.091 121.223 -0.430 0.000 2.380 237 L HA 0.459 4.798 4.340 -0.000 0.000 0.273 237 L C -0.027 176.725 176.870 -0.196 0.000 1.138 237 L CA 0.229 54.896 54.840 -0.289 0.000 0.832 237 L CB 0.701 42.560 42.059 -0.334 0.000 1.124 237 L HN 0.541 nan 8.230 nan 0.000 0.454 238 I N 4.359 124.893 120.570 -0.061 0.000 2.439 238 I HA 0.295 4.464 4.170 -0.000 0.000 0.283 238 I C -0.491 175.657 176.117 0.052 0.000 1.023 238 I CA -0.447 60.838 61.300 -0.023 0.000 1.100 238 I CB 2.111 40.102 38.000 -0.016 0.000 1.238 238 I HN 0.358 nan 8.210 nan 0.000 0.445 239 I N 5.693 126.296 120.570 0.055 0.000 2.291 239 I HA 0.198 4.367 4.170 -0.000 0.000 0.290 239 I C 0.043 176.207 176.117 0.078 0.000 1.050 239 I CA 0.017 61.369 61.300 0.087 0.000 1.245 239 I CB 0.767 38.810 38.000 0.071 0.000 1.405 239 I HN 0.662 nan 8.210 nan 0.000 0.478 240 N N 6.377 125.128 118.700 0.084 0.000 2.621 240 N HA 0.212 4.951 4.740 -0.000 0.000 0.237 240 N C -0.825 174.746 175.510 0.100 0.000 0.997 240 N CA -0.443 52.659 53.050 0.087 0.000 0.918 240 N CB 0.657 39.190 38.487 0.076 0.000 1.122 240 N HN 0.397 nan 8.380 nan 0.000 0.510 241 N N 2.303 121.074 118.700 0.119 0.000 2.426 241 N HA 0.071 4.811 4.740 -0.000 0.000 0.257 241 N C 0.368 176.015 175.510 0.228 0.000 1.002 241 N CA -0.258 52.857 53.050 0.107 0.000 0.942 241 N CB 1.008 39.565 38.487 0.117 0.000 1.112 241 N HN 0.629 nan 8.380 nan 0.000 0.499 242 H N 1.986 121.101 119.070 0.074 0.000 2.393 242 H HA 0.163 4.719 4.556 -0.000 0.000 0.301 242 H C -0.401 175.041 175.328 0.190 0.000 1.019 242 H CA 0.305 56.442 56.048 0.149 0.000 1.311 242 H CB 0.721 30.535 29.762 0.087 0.000 1.475 242 H HN 0.356 nan 8.280 nan 0.000 0.572 243 N N 0.778 119.408 118.700 -0.116 0.000 2.437 243 N HA 0.026 4.766 4.740 -0.000 0.000 0.243 243 N C -1.131 174.207 175.510 -0.288 0.000 1.041 243 N CA -0.258 52.714 53.050 -0.130 0.000 0.940 243 N CB -0.154 38.353 38.487 0.033 0.000 1.133 243 N HN 0.103 nan 8.380 nan 0.000 0.506 244 F N 2.024 121.930 119.950 -0.073 0.000 2.750 244 F HA 0.366 4.892 4.527 -0.001 0.000 0.297 244 F C 1.754 177.528 175.800 -0.045 0.000 1.138 244 F CA -0.357 57.618 58.000 -0.040 0.000 1.346 244 F CB -0.003 38.984 39.000 -0.021 0.000 0.965 244 F HN 0.625 nan 8.300 nan 0.000 0.514 245 A N 0.377 123.219 122.820 0.037 0.000 1.908 245 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 245 A C 2.324 179.916 177.584 0.013 0.000 1.181 245 A CA 1.625 53.679 52.037 0.028 0.000 0.627 245 A CB -0.311 18.698 19.000 0.015 0.000 0.818 245 A HN 0.360 nan 8.150 nan 0.000 0.445 246 K N -0.230 120.161 120.400 -0.014 0.000 2.057 246 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 246 K C 2.294 178.895 176.600 0.002 0.000 1.049 246 K CA 1.173 57.451 56.287 -0.014 0.000 0.931 246 K CB -0.346 32.133 32.500 -0.034 0.000 0.714 246 K HN 0.448 nan 8.250 nan 0.000 0.440 247 A N 1.656 124.487 122.820 0.019 0.000 1.877 247 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 247 A C 2.049 179.632 177.584 -0.002 0.000 1.186 247 A CA 1.315 53.364 52.037 0.020 0.000 0.620 247 A CB -0.395 18.652 19.000 0.078 0.000 0.822 247 A HN 0.194 nan 8.150 nan 0.000 0.443 248 R N -0.735 119.772 120.500 0.013 0.000 2.096 248 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 248 R C 2.217 178.531 176.300 0.023 0.000 1.127 248 R CA 1.343 57.447 56.100 0.007 0.000 0.968 248 R CB -0.228 30.083 30.300 0.018 0.000 0.861 248 R HN 0.658 nan 8.270 nan 0.000 0.440 249 E N 1.019 121.230 120.200 0.019 0.000 2.158 249 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 249 E C 1.185 177.796 176.600 0.018 0.000 0.982 249 E CA 1.108 57.520 56.400 0.019 0.000 0.823 249 E CB 0.333 30.041 29.700 0.014 0.000 0.766 249 E HN 0.284 nan 8.360 nan 0.000 0.468 250 K N -0.533 119.876 120.400 0.014 0.000 2.313 250 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 250 K C 0.258 176.868 176.600 0.018 0.000 1.061 250 K CA 0.119 56.415 56.287 0.015 0.000 0.980 250 K CB 1.353 33.861 32.500 0.014 0.000 0.888 250 K HN -0.144 nan 8.250 nan 0.000 0.502 251 V N 3.401 123.322 119.914 0.011 0.000 2.293 251 V HA 0.141 4.261 4.120 -0.000 0.000 0.275 251 V C -2.013 174.091 176.094 0.017 0.000 1.021 251 V CA -1.594 60.712 62.300 0.009 0.000 0.815 251 V CB 1.253 33.069 31.823 -0.011 0.000 1.025 251 V HN -0.039 nan 8.190 nan 0.000 0.448 252 P HA -0.223 nan 4.420 nan 0.000 0.216 252 P C 1.529 178.907 177.300 0.131 0.000 1.154 252 P CA 1.475 64.620 63.100 0.075 0.000 0.865 252 P CB 0.159 31.890 31.700 0.052 0.000 0.789 253 K N -0.459 119.979 120.400 0.064 0.000 2.365 253 K HA -0.014 4.306 4.320 -0.000 0.000 0.199 253 K C 1.204 177.727 176.600 -0.129 0.000 1.045 253 K CA 0.988 57.300 56.287 0.041 0.000 0.962 253 K CB -0.633 31.874 32.500 0.012 0.000 0.759 253 K HN 0.164 nan 8.250 nan 0.000 0.469 254 L N 2.270 123.400 121.223 -0.154 0.000 2.791 254 L HA 0.190 4.530 4.340 -0.000 0.000 0.239 254 L C 1.136 177.845 176.870 -0.268 0.000 1.203 254 L CA -0.389 54.277 54.840 -0.290 0.000 1.002 254 L CB -0.586 41.301 42.059 -0.288 0.000 1.295 254 L HN 0.335 nan 8.230 nan 0.000 0.504 255 H N -2.330 116.696 119.070 -0.073 0.000 2.426 255 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 255 H C 1.575 176.870 175.328 -0.056 0.000 1.107 255 H CA 1.496 57.513 56.048 -0.052 0.000 1.298 255 H CB -0.337 29.403 29.762 -0.036 0.000 1.377 255 H HN 0.135 nan 8.280 nan 0.000 0.519 256 S N -0.004 115.425 115.700 -0.450 0.000 2.663 256 S HA 0.237 4.707 4.470 -0.000 0.000 0.243 256 S C 0.427 174.887 174.600 -0.234 0.000 1.009 256 S CA -0.569 57.509 58.200 -0.203 0.000 0.988 256 S CB -0.046 63.081 63.200 -0.123 0.000 0.896 256 S HN 0.362 nan 8.310 nan 0.000 0.502 257 I N 3.086 123.475 120.570 -0.303 0.000 2.683 257 I HA 0.029 4.199 4.170 -0.000 0.000 0.286 257 I C 0.236 176.218 176.117 -0.224 0.000 1.175 257 I CA 0.091 61.166 61.300 -0.376 0.000 1.429 257 I CB 0.402 38.093 38.000 -0.515 0.000 1.371 257 I HN 0.113 nan 8.210 nan 0.000 0.569 258 R N 5.419 125.803 120.500 -0.194 0.000 2.532 258 R HA 0.264 4.604 4.340 -0.000 0.000 0.272 258 R C -0.709 175.620 176.300 0.048 0.000 1.032 258 R CA -0.911 55.169 56.100 -0.035 0.000 1.089 258 R CB 0.614 30.909 30.300 -0.007 0.000 1.098 258 R HN 0.554 nan 8.270 nan 0.000 0.526 259 D N 1.411 121.829 120.400 0.030 0.000 2.399 259 D HA 0.016 4.656 4.640 -0.000 0.000 0.241 259 D C 0.177 176.428 176.300 -0.083 0.000 1.133 259 D CA 0.374 54.341 54.000 -0.054 0.000 0.890 259 D CB 0.665 41.318 40.800 -0.245 0.000 1.201 259 D HN 0.201 nan 8.370 nan 0.000 0.432 260 R N 2.003 122.428 120.500 -0.126 0.000 4.390 260 R HA 0.129 4.469 4.340 -0.000 0.000 0.229 260 R C -0.241 176.172 176.300 0.189 0.000 1.674 260 R CA -0.607 55.485 56.100 -0.013 0.000 1.526 260 R CB -0.266 29.998 30.300 -0.061 0.000 1.418 260 R HN 0.223 nan 8.270 nan 0.000 0.790 261 N N 0.807 119.624 118.700 0.196 0.000 2.357 261 N HA -0.044 4.696 4.740 -0.000 0.000 0.257 261 N C 1.347 176.965 175.510 0.180 0.000 1.250 261 N CA 1.422 54.639 53.050 0.278 0.000 0.862 261 N CB 1.095 39.701 38.487 0.199 0.000 1.066 261 N HN 0.688 nan 8.380 nan 0.000 0.468 262 G N 0.803 109.724 108.800 0.203 0.000 2.213 262 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.236 262 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.236 262 G C 1.073 175.943 174.900 -0.051 0.000 0.991 262 G CA 0.654 45.775 45.100 0.036 0.000 0.629 262 G HN 0.611 nan 8.290 nan 0.000 0.517 263 T N 1.154 115.770 114.554 0.104 0.000 2.849 263 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 263 T C 2.208 176.929 174.700 0.035 0.000 1.066 263 T CA 2.237 64.378 62.100 0.068 0.000 1.130 263 T CB -0.510 68.441 68.868 0.137 0.000 0.864 263 T HN 0.844 nan 8.240 nan 0.000 0.481 264 H N 0.518 119.596 119.070 0.013 0.000 2.456 264 H HA 0.031 4.586 4.556 -0.000 0.000 0.296 264 H C 2.174 177.495 175.328 -0.011 0.000 1.079 264 H CA 0.938 56.980 56.048 -0.010 0.000 1.322 264 H CB -0.823 28.916 29.762 -0.037 0.000 1.388 264 H HN 0.409 nan 8.280 nan 0.000 0.538 265 L N 0.573 121.447 121.223 -0.581 0.000 2.141 265 L HA -0.127 4.212 4.340 -0.000 0.000 0.209 265 L C 2.014 178.787 176.870 -0.162 0.000 1.094 265 L CA 1.184 55.807 54.840 -0.362 0.000 0.763 265 L CB -0.240 41.604 42.059 -0.358 0.000 0.908 265 L HN 0.146 nan 8.230 nan 0.000 0.437 266 D N 0.210 120.537 120.400 -0.121 0.000 2.137 266 D HA -0.073 4.566 4.640 -0.000 0.000 0.202 266 D C 2.287 178.563 176.300 -0.040 0.000 0.970 266 D CA 1.342 55.300 54.000 -0.070 0.000 0.837 266 D CB 0.004 40.776 40.800 -0.047 0.000 0.981 266 D HN 0.223 nan 8.370 nan 0.000 0.475 267 A N 0.756 123.567 122.820 -0.014 0.000 1.908 267 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 267 A C 2.341 179.927 177.584 0.003 0.000 1.181 267 A CA 2.219 54.261 52.037 0.010 0.000 0.627 267 A CB -1.129 17.893 19.000 0.036 0.000 0.818 267 A HN 0.308 nan 8.150 nan 0.000 0.445 268 G N -0.694 108.103 108.800 -0.005 0.000 2.402 268 G HA2 0.033 3.993 3.960 -0.000 0.000 0.216 268 G HA3 0.033 3.993 3.960 -0.000 0.000 0.216 268 G C 1.759 176.642 174.900 -0.029 0.000 1.162 268 G CA 1.414 46.509 45.100 -0.007 0.000 0.777 268 G HN 0.808 nan 8.290 nan 0.000 0.539 269 A N 0.567 123.356 122.820 -0.052 0.000 1.902 269 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 269 A C 2.436 179.972 177.584 -0.080 0.000 1.181 269 A CA 1.313 53.305 52.037 -0.076 0.000 0.623 269 A CB -0.423 18.521 19.000 -0.093 0.000 0.818 269 A HN 0.354 nan 8.150 nan 0.000 0.443 270 L N -0.866 120.333 121.223 -0.041 0.000 2.093 270 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 270 L C 2.797 179.713 176.870 0.076 0.000 1.085 270 L CA 1.646 56.504 54.840 0.029 0.000 0.755 270 L CB -0.764 41.340 42.059 0.076 0.000 0.904 270 L HN 0.350 nan 8.230 nan 0.000 0.435 271 T N -1.222 113.355 114.554 0.039 0.000 2.674 271 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 271 T C 1.906 176.618 174.700 0.020 0.000 1.039 271 T CA 1.987 64.115 62.100 0.046 0.000 1.150 271 T CB -0.305 68.579 68.868 0.025 0.000 0.864 271 T HN 0.319 nan 8.240 nan 0.000 0.427 272 T N 1.848 116.388 114.554 -0.024 0.000 2.665 272 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 272 T C 2.276 176.919 174.700 -0.095 0.000 1.035 272 T CA 1.846 63.915 62.100 -0.051 0.000 1.151 272 T CB -0.754 68.074 68.868 -0.065 0.000 0.862 272 T HN 0.416 nan 8.240 nan 0.000 0.438 273 T N 1.376 115.830 114.554 -0.168 0.000 2.674 273 T HA -0.021 4.329 4.350 -0.000 0.000 0.265 273 T C 1.560 176.033 174.700 -0.378 0.000 1.039 273 T CA 1.145 63.043 62.100 -0.336 0.000 1.150 273 T CB -0.455 68.099 68.868 -0.524 0.000 0.864 273 T HN 0.296 nan 8.240 nan 0.000 0.427 274 F N 1.311 121.215 119.950 -0.076 0.000 2.456 274 F HA 0.172 4.699 4.527 -0.001 0.000 0.298 274 F C 2.403 178.246 175.800 0.071 0.000 1.104 274 F CA 0.212 58.189 58.000 -0.038 0.000 1.435 274 F CB -0.333 38.565 39.000 -0.171 0.000 1.078 274 F HN 0.207 nan 8.300 nan 0.000 0.546 275 E N 0.102 120.385 120.200 0.138 0.000 2.107 275 E HA -0.227 4.122 4.350 -0.000 0.000 0.191 275 E C 2.023 178.596 176.600 -0.045 0.000 0.982 275 E CA 0.994 57.442 56.400 0.079 0.000 0.809 275 E CB -0.163 29.563 29.700 0.043 0.000 0.756 275 E HN 0.468 nan 8.360 nan 0.000 0.459 276 E N 0.731 120.871 120.200 -0.100 0.000 2.160 276 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 276 E C 1.576 177.970 176.600 -0.343 0.000 0.991 276 E CA 0.691 56.971 56.400 -0.199 0.000 0.810 276 E CB 0.088 29.698 29.700 -0.150 0.000 0.742 276 E HN 0.201 nan 8.360 nan 0.000 0.466 277 L N -0.053 121.079 121.223 -0.151 0.000 2.611 277 L HA 0.086 4.425 4.340 -0.000 0.000 0.229 277 L C -0.048 176.880 176.870 0.096 0.000 1.137 277 L CA 0.040 54.881 54.840 0.003 0.000 0.901 277 L CB -0.119 42.078 42.059 0.230 0.000 1.098 277 L HN 0.280 nan 8.230 nan 0.000 0.456 278 H N -3.392 115.773 119.070 0.158 0.000 3.071 278 H HA -0.119 4.437 4.556 -0.000 0.000 0.243 278 H C -0.178 175.094 175.328 -0.093 0.000 1.221 278 H CA 0.220 56.275 56.048 0.012 0.000 1.109 278 H CB -2.170 27.550 29.762 -0.070 0.000 1.236 278 H HN 0.165 nan 8.280 nan 0.000 0.332 279 F N 1.349 121.366 119.950 0.113 0.000 2.377 279 F HA 0.305 4.831 4.527 -0.001 0.000 0.328 279 F C 1.185 177.018 175.800 0.053 0.000 1.094 279 F CA -0.308 57.733 58.000 0.068 0.000 1.093 279 F CB 0.920 39.953 39.000 0.056 0.000 1.214 279 F HN 0.028 nan 8.300 nan 0.000 0.518 280 E N 3.039 123.353 120.200 0.191 0.000 2.081 280 E HA 0.266 4.616 4.350 -0.000 0.000 0.281 280 E C -0.983 175.753 176.600 0.227 0.000 0.986 280 E CA -0.611 55.895 56.400 0.176 0.000 0.796 280 E CB 0.418 30.200 29.700 0.137 0.000 1.085 280 E HN 0.285 nan 8.360 nan 0.000 0.398 281 I N 4.598 125.266 120.570 0.162 0.000 2.441 281 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 281 I C 0.122 176.285 176.117 0.077 0.000 1.049 281 I CA -0.382 60.979 61.300 0.102 0.000 1.381 281 I CB 0.792 38.836 38.000 0.073 0.000 1.409 281 I HN 0.406 nan 8.210 nan 0.000 0.523 282 K N 7.286 127.701 120.400 0.025 0.000 2.592 282 K HA 0.399 4.718 4.320 -0.000 0.000 0.212 282 K C -2.650 173.890 176.600 -0.100 0.000 1.013 282 K CA -1.488 54.789 56.287 -0.017 0.000 1.034 282 K CB 1.939 34.450 32.500 0.019 0.000 1.292 282 K HN 0.323 nan 8.250 nan 0.000 0.521 283 P HA 0.300 nan 4.420 nan 0.000 0.286 283 P C -0.806 176.231 177.300 -0.439 0.000 1.261 283 P CA -0.223 62.772 63.100 -0.175 0.000 0.821 283 P CB 1.265 32.907 31.700 -0.096 0.000 1.013 284 H N 1.132 120.211 119.070 0.015 0.000 3.018 284 H HA 0.286 4.841 4.556 -0.001 0.000 0.334 284 H C -0.835 174.504 175.328 0.019 0.000 0.983 284 H CA -0.373 55.689 56.048 0.023 0.000 1.363 284 H CB 1.656 31.437 29.762 0.032 0.000 1.668 284 H HN 0.379 nan 8.280 nan 0.000 0.513 285 D N 2.383 122.841 120.400 0.098 0.000 2.175 285 D HA 0.118 4.758 4.640 -0.000 0.000 0.248 285 D C -0.046 176.286 176.300 0.053 0.000 1.047 285 D CA -0.062 53.978 54.000 0.066 0.000 0.883 285 D CB 1.087 41.908 40.800 0.036 0.000 1.180 285 D HN 0.449 nan 8.370 nan 0.000 0.438 286 D N 0.460 120.877 120.400 0.028 0.000 2.956 286 D HA -0.161 4.479 4.640 -0.000 0.000 0.240 286 D C -0.732 175.541 176.300 -0.046 0.000 1.141 286 D CA 0.448 54.429 54.000 -0.032 0.000 0.820 286 D CB -1.159 39.629 40.800 -0.020 0.000 0.988 286 D HN 0.249 nan 8.370 nan 0.000 0.417 287 C N 1.320 120.591 119.300 -0.048 0.000 2.295 287 C HA 0.574 5.034 4.460 -0.000 0.000 0.331 287 C C 1.394 176.338 174.990 -0.077 0.000 1.280 287 C CA -0.671 58.323 59.018 -0.041 0.000 1.746 287 C CB 0.742 28.474 27.740 -0.013 0.000 2.328 287 C HN 0.574 nan 8.230 nan 0.000 0.521 288 T N 0.335 114.846 114.554 -0.072 0.000 2.766 288 T HA 0.239 4.589 4.350 -0.000 0.000 0.295 288 T C 1.288 175.931 174.700 -0.096 0.000 1.024 288 T CA -0.465 61.592 62.100 -0.072 0.000 1.018 288 T CB 0.542 69.379 68.868 -0.050 0.000 1.002 288 T HN 0.364 nan 8.240 nan 0.000 0.532 289 V N 1.268 121.115 119.914 -0.112 0.000 2.287 289 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 289 V C 2.873 178.765 176.094 -0.336 0.000 1.053 289 V CA 2.182 64.322 62.300 -0.266 0.000 1.027 289 V CB -1.026 30.658 31.823 -0.232 0.000 0.646 289 V HN 0.943 nan 8.190 nan 0.000 0.447 290 E N -0.417 119.707 120.200 -0.126 0.000 2.110 290 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 290 E C 2.343 178.939 176.600 -0.007 0.000 0.988 290 E CA 1.359 57.753 56.400 -0.010 0.000 0.804 290 E CB -0.142 29.578 29.700 0.034 0.000 0.745 290 E HN 0.682 nan 8.360 nan 0.000 0.458 291 Q N 0.275 120.052 119.800 -0.039 0.000 2.119 291 Q HA -0.131 4.209 4.340 -0.000 0.000 0.201 291 Q C 2.220 178.198 176.000 -0.036 0.000 0.972 291 Q CA 1.017 56.805 55.803 -0.025 0.000 0.847 291 Q CB -0.051 28.672 28.738 -0.026 0.000 0.903 291 Q HN 0.337 nan 8.270 nan 0.000 0.433 292 I N -0.307 120.213 120.570 -0.083 0.000 2.208 292 I HA -0.296 3.873 4.170 -0.000 0.000 0.245 292 I C 1.751 177.900 176.117 0.054 0.000 1.097 292 I CA 1.143 62.405 61.300 -0.062 0.000 1.363 292 I CB -0.291 37.629 38.000 -0.135 0.000 1.051 292 I HN 0.222 nan 8.210 nan 0.000 0.413 293 Y N 0.819 121.139 120.300 0.033 0.000 2.224 293 Y HA -0.228 4.322 4.550 -0.001 0.000 0.289 293 Y C 2.594 178.506 175.900 0.020 0.000 1.146 293 Y CA 1.002 59.119 58.100 0.029 0.000 1.182 293 Y CB -0.892 37.576 38.460 0.012 0.000 0.983 293 Y HN 0.276 nan 8.280 nan 0.000 0.524 294 E N 0.413 120.706 120.200 0.156 0.000 2.051 294 E HA -0.189 4.160 4.350 -0.000 0.000 0.192 294 E C 2.121 178.761 176.600 0.068 0.000 0.991 294 E CA 1.414 57.863 56.400 0.081 0.000 0.799 294 E CB -0.295 29.430 29.700 0.042 0.000 0.748 294 E HN 0.452 nan 8.360 nan 0.000 0.449 295 I N 1.060 121.659 120.570 0.049 0.000 2.226 295 I HA -0.309 3.860 4.170 -0.000 0.000 0.245 295 I C 2.476 178.744 176.117 0.252 0.000 1.100 295 I CA 0.900 62.233 61.300 0.054 0.000 1.374 295 I CB -0.218 37.691 38.000 -0.152 0.000 1.057 295 I HN 0.179 nan 8.210 nan 0.000 0.413 296 L N 0.499 121.887 121.223 0.273 0.000 2.046 296 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 296 L C 2.629 179.644 176.870 0.242 0.000 1.077 296 L CA 1.455 56.545 54.840 0.418 0.000 0.747 296 L CB -0.683 41.639 42.059 0.438 0.000 0.896 296 L HN 0.246 nan 8.230 nan 0.000 0.432 297 K N 1.001 121.462 120.400 0.102 0.000 2.063 297 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 297 K C 2.097 178.687 176.600 -0.016 0.000 1.048 297 K CA 1.457 57.737 56.287 -0.011 0.000 0.928 297 K CB -0.122 32.368 32.500 -0.016 0.000 0.713 297 K HN 0.199 nan 8.250 nan 0.000 0.442 298 I N 0.161 120.731 120.570 0.001 0.000 2.163 298 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 298 I C 1.856 177.833 176.117 -0.234 0.000 1.085 298 I CA 1.505 62.725 61.300 -0.133 0.000 1.347 298 I CB -0.298 37.593 38.000 -0.182 0.000 1.044 298 I HN 0.220 nan 8.210 nan 0.000 0.408 299 Y N 0.281 120.642 120.300 0.102 0.000 2.373 299 Y HA -0.207 4.343 4.550 -0.001 0.000 0.293 299 Y C 2.693 178.750 175.900 0.261 0.000 1.129 299 Y CA 1.189 59.407 58.100 0.195 0.000 1.226 299 Y CB -0.404 38.250 38.460 0.323 0.000 1.000 299 Y HN 0.238 nan 8.280 nan 0.000 0.549 300 Q N 0.486 120.359 119.800 0.123 0.000 2.124 300 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 300 Q C 1.593 177.565 176.000 -0.047 0.000 0.977 300 Q CA 1.530 57.221 55.803 -0.186 0.000 0.850 300 Q CB -0.221 28.241 28.738 -0.459 0.000 0.901 300 Q HN 0.535 nan 8.270 nan 0.000 0.429 301 L N 0.116 121.313 121.223 -0.042 0.000 2.509 301 L HA 0.146 4.486 4.340 -0.000 0.000 0.222 301 L C 1.313 178.169 176.870 -0.023 0.000 1.123 301 L CA -0.357 54.457 54.840 -0.043 0.000 0.856 301 L CB 0.059 42.077 42.059 -0.069 0.000 0.985 301 L HN 0.328 nan 8.230 nan 0.000 0.456 302 M N 0.370 119.958 119.600 -0.019 0.000 2.226 302 M HA -0.003 4.477 4.480 -0.000 0.000 0.324 302 M C -0.065 176.241 176.300 0.010 0.000 1.112 302 M CA 0.044 55.293 55.300 -0.084 0.000 1.176 302 M CB 0.668 33.120 32.600 -0.246 0.000 1.430 302 M HN -0.142 nan 8.290 nan 0.000 0.462 303 D N 1.259 121.636 120.400 -0.038 0.000 2.380 303 D HA 0.100 4.740 4.640 -0.000 0.000 0.230 303 D C -0.087 176.218 176.300 0.007 0.000 1.154 303 D CA 0.234 54.251 54.000 0.028 0.000 0.859 303 D CB 0.359 41.170 40.800 0.019 0.000 1.045 303 D HN 0.547 nan 8.370 nan 0.000 0.495 304 H N 2.440 121.572 119.070 0.104 0.000 2.505 304 H HA 0.113 4.669 4.556 -0.000 0.000 0.289 304 H C 1.234 176.596 175.328 0.057 0.000 1.052 304 H CA -0.131 55.984 56.048 0.111 0.000 1.156 304 H CB 0.608 30.445 29.762 0.124 0.000 1.507 304 H HN 0.328 nan 8.280 nan 0.000 0.548 305 S N 1.118 116.896 115.700 0.131 0.000 2.400 305 S HA -0.126 4.344 4.470 -0.000 0.000 0.232 305 S C 1.679 176.311 174.600 0.053 0.000 1.025 305 S CA 0.958 59.206 58.200 0.082 0.000 0.993 305 S CB 0.016 63.248 63.200 0.054 0.000 0.808 305 S HN 0.548 nan 8.310 nan 0.000 0.478 306 N N 0.426 119.146 118.700 0.034 0.000 2.322 306 N HA 0.163 4.903 4.740 -0.000 0.000 0.194 306 N C -0.293 175.207 175.510 -0.018 0.000 1.126 306 N CA 0.382 53.434 53.050 0.002 0.000 0.845 306 N CB 0.100 38.578 38.487 -0.015 0.000 0.976 306 N HN 0.344 nan 8.380 nan 0.000 0.475 307 M N -0.025 119.582 119.600 0.012 0.000 2.528 307 M HA 0.250 4.730 4.480 -0.000 0.000 0.318 307 M C 0.519 176.831 176.300 0.019 0.000 1.195 307 M CA -0.406 54.890 55.300 -0.007 0.000 1.000 307 M CB 1.199 33.831 32.600 0.054 0.000 1.615 307 M HN -0.219 nan 8.290 nan 0.000 0.469 308 D N -0.069 120.323 120.400 -0.014 0.000 2.389 308 D HA 0.178 4.818 4.640 -0.000 0.000 0.206 308 D C -0.095 176.221 176.300 0.026 0.000 1.055 308 D CA 0.462 54.467 54.000 0.008 0.000 0.856 308 D CB 0.862 41.658 40.800 -0.007 0.000 0.957 308 D HN 0.538 nan 8.370 nan 0.000 0.509 309 C N -0.269 119.066 119.300 0.058 0.000 3.311 309 C HA 0.667 5.127 4.460 -0.000 0.000 0.325 309 C C -2.102 173.033 174.990 0.241 0.000 1.352 309 C CA -0.951 58.138 59.018 0.120 0.000 1.308 309 C CB 0.999 28.871 27.740 0.219 0.000 1.619 309 C HN 0.071 nan 8.230 nan 0.000 0.469 310 F N 3.512 123.446 119.950 -0.026 0.000 2.574 310 F HA 0.844 5.370 4.527 -0.001 0.000 0.313 310 F C -1.171 174.418 175.800 -0.352 0.000 1.130 310 F CA -0.889 57.043 58.000 -0.113 0.000 0.936 310 F CB 1.115 39.965 39.000 -0.250 0.000 1.219 310 F HN 0.536 nan 8.300 nan 0.000 0.445 311 I N 5.595 125.466 120.570 -1.165 0.000 2.608 311 I HA 0.444 4.614 4.170 -0.000 0.000 0.295 311 I C -1.269 173.922 176.117 -1.543 0.000 1.049 311 I CA -0.933 59.606 61.300 -1.268 0.000 1.063 311 I CB 1.989 39.307 38.000 -1.138 0.000 1.248 311 I HN 0.713 nan 8.210 nan 0.000 0.424 312 C N 6.178 124.654 119.300 -1.372 0.000 2.397 312 C HA 0.655 5.115 4.460 -0.000 0.000 0.325 312 C C -0.383 174.320 174.990 -0.478 0.000 1.201 312 C CA -0.399 58.056 59.018 -0.938 0.000 1.377 312 C CB -0.268 26.899 27.740 -0.955 0.000 2.038 312 C HN 0.902 nan 8.230 nan 0.000 0.457 313 C N 7.145 126.292 119.300 -0.256 0.000 2.322 313 C HA 0.648 5.108 4.460 -0.000 0.000 0.324 313 C C -0.278 174.716 174.990 0.006 0.000 1.284 313 C CA -0.684 58.306 59.018 -0.047 0.000 1.606 313 C CB 0.183 27.906 27.740 -0.028 0.000 2.251 313 C HN 0.735 nan 8.230 nan 0.000 0.502 314 I N 4.487 125.097 120.570 0.066 0.000 2.389 314 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 314 I C -0.415 175.749 176.117 0.078 0.000 0.999 314 I CA -0.429 60.918 61.300 0.078 0.000 1.129 314 I CB 1.274 39.334 38.000 0.101 0.000 1.288 314 I HN 0.543 nan 8.210 nan 0.000 0.444 315 L N 5.517 126.784 121.223 0.073 0.000 2.318 315 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 315 L C 0.159 177.083 176.870 0.090 0.000 1.008 315 L CA -0.048 54.831 54.840 0.065 0.000 0.846 315 L CB 1.413 43.505 42.059 0.056 0.000 1.220 315 L HN 0.626 nan 8.230 nan 0.000 0.423 316 S N 0.207 115.953 115.700 0.076 0.000 2.661 316 S HA 0.464 4.933 4.470 -0.000 0.000 0.268 316 S C -1.049 173.556 174.600 0.007 0.000 1.162 316 S CA -0.710 57.572 58.200 0.138 0.000 0.817 316 S CB 1.212 64.559 63.200 0.245 0.000 1.141 316 S HN 0.570 nan 8.310 nan 0.000 0.477 317 H N 0.056 119.179 119.070 0.089 0.000 2.603 317 H HA 0.605 5.161 4.556 -0.000 0.000 0.370 317 H C 0.648 176.090 175.328 0.190 0.000 1.225 317 H CA 0.835 56.892 56.048 0.015 0.000 1.410 317 H CB 0.947 30.567 29.762 -0.236 0.000 1.495 317 H HN 0.864 nan 8.280 nan 0.000 0.602 318 G N 0.071 109.059 108.800 0.314 0.000 2.606 318 G HA2 0.326 4.286 3.960 -0.000 0.000 0.300 318 G HA3 0.326 4.286 3.960 -0.000 0.000 0.300 318 G C -1.367 173.544 174.900 0.017 0.000 1.360 318 G CA -0.332 44.799 45.100 0.053 0.000 0.783 318 G HN 0.542 nan 8.290 nan 0.000 0.484 319 D N -1.037 119.278 120.400 -0.142 0.000 2.812 319 D HA 0.326 4.966 4.640 -0.000 0.000 0.318 319 D C -0.614 175.637 176.300 -0.082 0.000 1.234 319 D CA -0.625 53.327 54.000 -0.080 0.000 0.989 319 D CB 1.537 42.292 40.800 -0.075 0.000 1.442 319 D HN 0.308 nan 8.370 nan 0.000 0.537 320 K N 0.359 120.727 120.400 -0.054 0.000 2.437 320 K HA 0.353 4.673 4.320 -0.000 0.000 0.277 320 K C 0.849 177.421 176.600 -0.047 0.000 1.073 320 K CA 1.088 57.351 56.287 -0.040 0.000 1.105 320 K CB -0.131 32.353 32.500 -0.028 0.000 0.881 320 K HN 0.631 nan 8.250 nan 0.000 0.475 321 G N 2.511 111.290 108.800 -0.035 0.000 2.189 321 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.267 321 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.267 321 G C 0.073 174.952 174.900 -0.035 0.000 0.975 321 G CA 0.801 45.886 45.100 -0.025 0.000 0.644 321 G HN 0.677 nan 8.290 nan 0.000 0.537 322 I N -1.730 118.793 120.570 -0.078 0.000 3.042 322 I HA 0.904 5.074 4.170 -0.000 0.000 0.310 322 I C -0.264 175.768 176.117 -0.143 0.000 1.117 322 I CA -2.372 58.857 61.300 -0.118 0.000 1.003 322 I CB 1.785 39.666 38.000 -0.199 0.000 1.228 322 I HN 0.411 nan 8.210 nan 0.000 0.443 323 I N 0.509 121.006 120.570 -0.122 0.000 2.740 323 I HA 0.632 4.802 4.170 -0.000 0.000 0.303 323 I C -1.509 174.543 176.117 -0.108 0.000 1.044 323 I CA -0.643 60.610 61.300 -0.079 0.000 1.064 323 I CB 1.595 39.613 38.000 0.029 0.000 1.249 323 I HN 0.523 nan 8.210 nan 0.000 0.433 324 Y N 2.620 122.994 120.300 0.123 0.000 2.334 324 Y HA 0.712 5.262 4.550 -0.000 0.000 0.328 324 Y C 1.067 177.070 175.900 0.172 0.000 1.130 324 Y CA -0.116 58.078 58.100 0.157 0.000 1.163 324 Y CB 1.672 40.276 38.460 0.240 0.000 1.207 324 Y HN 0.898 nan 8.280 nan 0.000 0.471 325 G N 0.054 109.010 108.800 0.260 0.000 2.599 325 G HA2 0.243 4.203 3.960 -0.000 0.000 0.264 325 G HA3 0.243 4.203 3.960 -0.000 0.000 0.264 325 G C 0.849 175.786 174.900 0.062 0.000 1.200 325 G CA -0.064 45.098 45.100 0.104 0.000 0.896 325 G HN 0.747 nan 8.290 nan 0.000 0.536 326 T N -1.834 112.583 114.554 -0.228 0.000 2.929 326 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 326 T C 1.448 176.007 174.700 -0.234 0.000 1.085 326 T CA 1.723 63.471 62.100 -0.586 0.000 1.125 326 T CB -0.155 68.400 68.868 -0.522 0.000 0.874 326 T HN 0.566 nan 8.240 nan 0.000 0.494 327 D N 0.944 121.297 120.400 -0.079 0.000 2.349 327 D HA 0.182 4.822 4.640 -0.000 0.000 0.224 327 D C 1.707 178.030 176.300 0.038 0.000 1.029 327 D CA 0.602 54.593 54.000 -0.016 0.000 0.879 327 D CB -0.836 39.958 40.800 -0.010 0.000 0.906 327 D HN 0.600 nan 8.370 nan 0.000 0.528 328 G N -0.103 108.755 108.800 0.097 0.000 2.179 328 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 328 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 328 G C 0.199 175.228 174.900 0.215 0.000 0.977 328 G CA 0.006 45.155 45.100 0.081 0.000 0.641 328 G HN 0.361 nan 8.290 nan 0.000 0.533 329 Q N 0.658 120.570 119.800 0.187 0.000 2.368 329 Q HA 0.438 4.778 4.340 -0.000 0.000 0.237 329 Q C 0.492 176.618 176.000 0.211 0.000 0.987 329 Q CA 0.165 56.070 55.803 0.170 0.000 0.896 329 Q CB 0.713 29.500 28.738 0.082 0.000 1.241 329 Q HN 0.691 nan 8.270 nan 0.000 0.485 330 E N 0.134 120.407 120.200 0.121 0.000 2.204 330 E HA 0.595 4.945 4.350 -0.000 0.000 0.276 330 E C -1.060 175.543 176.600 0.005 0.000 0.974 330 E CA -0.674 55.727 56.400 0.002 0.000 0.815 330 E CB 1.528 31.202 29.700 -0.043 0.000 1.119 330 E HN 0.540 nan 8.360 nan 0.000 0.393 331 A N 4.245 127.048 122.820 -0.027 0.000 2.363 331 A HA 0.472 4.792 4.320 -0.000 0.000 0.296 331 A C -2.546 175.071 177.584 0.054 0.000 1.237 331 A CA -1.746 50.319 52.037 0.046 0.000 0.773 331 A CB 0.647 19.612 19.000 -0.059 0.000 1.153 331 A HN 0.311 nan 8.150 nan 0.000 0.473 332 P HA 0.120 nan 4.420 nan 0.000 0.266 332 P C 0.930 178.279 177.300 0.081 0.000 1.195 332 P CA -0.044 63.097 63.100 0.069 0.000 0.768 332 P CB 0.518 32.277 31.700 0.099 0.000 0.838 333 I N 1.761 122.362 120.570 0.051 0.000 2.264 333 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 333 I C 2.051 178.178 176.117 0.016 0.000 1.111 333 I CA 1.701 63.018 61.300 0.029 0.000 1.382 333 I CB -0.574 37.433 38.000 0.011 0.000 1.060 333 I HN 0.422 nan 8.210 nan 0.000 0.418 334 Y N 1.967 122.236 120.300 -0.053 0.000 2.274 334 Y HA -0.217 4.333 4.550 -0.001 0.000 0.290 334 Y C 2.404 178.269 175.900 -0.058 0.000 1.145 334 Y CA 1.411 59.468 58.100 -0.071 0.000 1.203 334 Y CB -0.100 38.328 38.460 -0.054 0.000 0.984 334 Y HN 0.132 nan 8.280 nan 0.000 0.533 335 E N 0.270 120.437 120.200 -0.055 0.000 2.268 335 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 335 E C 2.137 178.675 176.600 -0.104 0.000 0.995 335 E CA 1.117 57.442 56.400 -0.125 0.000 0.836 335 E CB -0.212 29.494 29.700 0.010 0.000 0.763 335 E HN 0.565 nan 8.360 nan 0.000 0.491 336 L N 0.392 121.601 121.223 -0.024 0.000 2.084 336 L HA -0.074 4.266 4.340 -0.000 0.000 0.202 336 L C 2.717 179.544 176.870 -0.072 0.000 1.074 336 L CA 1.579 56.457 54.840 0.064 0.000 0.757 336 L CB -0.928 41.201 42.059 0.117 0.000 0.918 336 L HN 0.128 nan 8.230 nan 0.000 0.444 337 T N -2.789 111.524 114.554 -0.401 0.000 2.867 337 T HA -0.152 4.197 4.350 -0.000 0.000 0.268 337 T C 1.998 176.515 174.700 -0.305 0.000 1.057 337 T CA 1.203 62.901 62.100 -0.670 0.000 1.136 337 T CB -0.582 67.819 68.868 -0.778 0.000 0.874 337 T HN 0.387 nan 8.240 nan 0.000 0.466 338 S N 1.360 116.774 115.700 -0.476 0.000 2.507 338 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 338 S C 1.895 176.310 174.600 -0.308 0.000 0.988 338 S CA 0.306 58.207 58.200 -0.499 0.000 0.944 338 S CB -0.571 62.046 63.200 -0.971 0.000 0.762 338 S HN 0.403 nan 8.310 nan 0.000 0.526 339 Q N 0.125 119.762 119.800 -0.273 0.000 2.488 339 Q HA 0.177 4.517 4.340 -0.000 0.000 0.211 339 Q C 0.148 175.688 176.000 -0.767 0.000 0.967 339 Q CA 0.683 56.201 55.803 -0.474 0.000 0.926 339 Q CB -0.529 27.900 28.738 -0.515 0.000 0.992 339 Q HN 0.807 nan 8.270 nan 0.000 0.506 340 F N 0.157 120.072 119.950 -0.058 0.000 2.735 340 F HA 0.127 4.654 4.527 -0.001 0.000 0.308 340 F C 0.963 176.736 175.800 -0.046 0.000 1.112 340 F CA -0.637 57.335 58.000 -0.046 0.000 1.235 340 F CB 0.129 39.163 39.000 0.056 0.000 1.027 340 F HN -0.198 nan 8.300 nan 0.000 0.528 341 T N -2.213 112.343 114.554 0.004 0.000 2.734 341 T HA 0.193 4.543 4.350 -0.000 0.000 0.314 341 T C 1.710 176.411 174.700 0.001 0.000 1.057 341 T CA 0.104 62.209 62.100 0.008 0.000 1.047 341 T CB 1.147 70.000 68.868 -0.025 0.000 0.991 341 T HN 0.286 nan 8.240 nan 0.000 0.540 342 G N -0.004 108.805 108.800 0.015 0.000 2.432 342 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.219 342 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.219 342 G C 1.415 176.312 174.900 -0.006 0.000 1.135 342 G CA 0.565 45.672 45.100 0.012 0.000 0.767 342 G HN 0.703 nan 8.290 nan 0.000 0.550 343 L N -0.270 120.944 121.223 -0.015 0.000 2.072 343 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 343 L C 2.866 179.708 176.870 -0.048 0.000 1.079 343 L CA 1.058 55.883 54.840 -0.025 0.000 0.752 343 L CB -0.199 41.846 42.059 -0.023 0.000 0.906 343 L HN 0.124 nan 8.230 nan 0.000 0.436 344 K N -1.150 119.205 120.400 -0.076 0.000 2.243 344 K HA 0.007 4.326 4.320 -0.000 0.000 0.201 344 K C 0.473 176.995 176.600 -0.130 0.000 1.051 344 K CA 0.478 56.691 56.287 -0.123 0.000 0.970 344 K CB 0.233 32.623 32.500 -0.183 0.000 0.755 344 K HN 0.233 nan 8.250 nan 0.000 0.465 345 C N 2.001 121.243 119.300 -0.097 0.000 3.328 345 C HA 0.346 4.806 4.460 -0.000 0.000 0.230 345 C C -2.148 172.830 174.990 -0.020 0.000 1.232 345 C CA -1.881 57.097 59.018 -0.067 0.000 1.431 345 C CB 0.246 27.929 27.740 -0.094 0.000 1.818 345 C HN 0.145 nan 8.230 nan 0.000 0.484 346 P HA -0.112 nan 4.420 nan 0.000 0.220 346 P C 1.599 178.917 177.300 0.031 0.000 1.148 346 P CA 1.549 64.656 63.100 0.012 0.000 0.803 346 P CB 0.098 31.804 31.700 0.010 0.000 0.782 347 S N -1.441 114.291 115.700 0.054 0.000 2.555 347 S HA 0.002 4.472 4.470 -0.000 0.000 0.230 347 S C 1.426 176.072 174.600 0.075 0.000 0.978 347 S CA 0.637 58.888 58.200 0.086 0.000 0.934 347 S CB -1.186 62.101 63.200 0.144 0.000 0.766 347 S HN 0.124 nan 8.310 nan 0.000 0.533 348 L N 1.028 122.258 121.223 0.011 0.000 2.728 348 L HA 0.441 4.781 4.340 -0.000 0.000 0.238 348 L C 1.069 177.949 176.870 0.016 0.000 1.143 348 L CA -0.292 54.538 54.840 -0.018 0.000 0.937 348 L CB -0.186 41.799 42.059 -0.123 0.000 1.225 348 L HN 0.304 nan 8.230 nan 0.000 0.507 349 A N 0.186 123.024 122.820 0.030 0.000 2.520 349 A HA 0.400 4.720 4.320 -0.000 0.000 0.245 349 A C 1.476 179.095 177.584 0.059 0.000 1.072 349 A CA 0.794 52.856 52.037 0.041 0.000 0.761 349 A CB -0.185 18.836 19.000 0.036 0.000 1.004 349 A HN 0.593 nan 8.150 nan 0.000 0.499 350 G N 1.810 110.657 108.800 0.078 0.000 2.179 350 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 350 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 350 G C 0.212 175.201 174.900 0.149 0.000 0.977 350 G CA 0.920 46.094 45.100 0.122 0.000 0.641 350 G HN 0.876 nan 8.290 nan 0.000 0.533 351 K N 1.295 121.730 120.400 0.058 0.000 2.156 351 K HA 0.542 4.862 4.320 -0.000 0.000 0.254 351 K C -2.556 173.942 176.600 -0.170 0.000 0.950 351 K CA -2.110 54.159 56.287 -0.031 0.000 0.849 351 K CB 2.225 34.728 32.500 0.004 0.000 1.100 351 K HN 0.005 nan 8.250 nan 0.000 0.434 352 P HA 0.067 nan 4.420 nan 0.000 0.271 352 P C -1.307 175.896 177.300 -0.161 0.000 1.216 352 P CA -0.150 62.696 63.100 -0.424 0.000 0.771 352 P CB 0.528 31.843 31.700 -0.641 0.000 0.864 353 K N 1.911 122.260 120.400 -0.085 0.000 2.450 353 K HA 0.495 4.815 4.320 -0.000 0.000 0.257 353 K C -0.997 175.550 176.600 -0.088 0.000 0.953 353 K CA -0.840 55.439 56.287 -0.014 0.000 0.844 353 K CB 1.900 34.514 32.500 0.191 0.000 1.103 353 K HN 0.150 nan 8.250 nan 0.000 0.429 354 V N 4.188 123.870 119.914 -0.386 0.000 2.448 354 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 354 V C -0.985 174.596 176.094 -0.855 0.000 1.025 354 V CA -0.811 61.179 62.300 -0.517 0.000 0.859 354 V CB 0.677 32.153 31.823 -0.578 0.000 0.988 354 V HN 0.550 nan 8.190 nan 0.000 0.431 355 F N 4.476 124.082 119.950 -0.574 0.000 2.467 355 F HA 0.690 5.217 4.527 -0.001 0.000 0.336 355 F C -0.453 175.018 175.800 -0.548 0.000 1.123 355 F CA -0.708 57.018 58.000 -0.457 0.000 0.964 355 F CB 1.667 40.533 39.000 -0.223 0.000 1.136 355 F HN 0.291 nan 8.300 nan 0.000 0.447 356 F N 4.661 124.597 119.950 -0.023 0.000 2.426 356 F HA 0.523 5.050 4.527 -0.001 0.000 0.348 356 F C -0.341 175.475 175.800 0.026 0.000 1.124 356 F CA -1.025 56.973 58.000 -0.004 0.000 1.008 356 F CB 1.217 40.190 39.000 -0.046 0.000 1.139 356 F HN 0.105 nan 8.300 nan 0.000 0.452 357 I N 3.593 124.289 120.570 0.210 0.000 2.390 357 I HA 0.218 4.388 4.170 -0.000 0.000 0.283 357 I C -0.464 175.719 176.117 0.110 0.000 1.016 357 I CA -0.756 60.626 61.300 0.137 0.000 1.151 357 I CB 1.378 39.440 38.000 0.104 0.000 1.293 357 I HN 0.484 nan 8.210 nan 0.000 0.458 358 Q N 6.104 125.957 119.800 0.087 0.000 2.465 358 Q HA 0.744 5.084 4.340 -0.000 0.000 0.237 358 Q C -1.244 174.780 176.000 0.042 0.000 1.051 358 Q CA -0.294 55.542 55.803 0.054 0.000 0.874 358 Q CB 1.042 29.801 28.738 0.035 0.000 1.207 358 Q HN 0.769 nan 8.270 nan 0.000 0.508 359 A N 2.134 124.978 122.820 0.041 0.000 2.610 359 A HA 0.625 4.945 4.320 -0.000 0.000 0.291 359 A C -0.807 176.804 177.584 0.044 0.000 1.086 359 A CA -0.754 51.309 52.037 0.043 0.000 0.677 359 A CB 0.671 19.707 19.000 0.060 0.000 1.278 359 A HN 0.674 nan 8.150 nan 0.000 0.414 360 C N 0.451 119.788 119.300 0.062 0.000 2.656 360 C HA 0.440 4.900 4.460 -0.000 0.000 0.391 360 C C 0.913 175.918 174.990 0.026 0.000 1.300 360 C CA -0.037 59.006 59.018 0.043 0.000 2.302 360 C CB 0.451 28.221 27.740 0.051 0.000 2.655 360 C HN 0.764 nan 8.230 nan 0.000 0.656 361 Q N 0.821 120.624 119.800 0.005 0.000 2.141 361 Q HA 0.361 4.700 4.340 -0.000 0.000 0.248 361 Q C 0.381 176.370 176.000 -0.019 0.000 0.834 361 Q CA 0.257 56.054 55.803 -0.009 0.000 1.096 361 Q CB 0.911 29.646 28.738 -0.004 0.000 1.189 361 Q HN 1.121 nan 8.270 nan 0.000 0.471 362 G N 1.392 110.179 108.800 -0.022 0.000 2.362 362 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.288 362 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.288 362 G C -1.120 173.737 174.900 -0.072 0.000 1.305 362 G CA -0.146 44.932 45.100 -0.037 0.000 0.910 362 G HN 0.124 nan 8.290 nan 0.000 0.518 363 D N -1.028 119.312 120.400 -0.100 0.000 2.431 363 D HA 0.142 4.781 4.640 -0.000 0.000 0.213 363 D C 0.376 176.513 176.300 -0.271 0.000 1.130 363 D CA -0.304 53.591 54.000 -0.175 0.000 0.834 363 D CB -0.264 40.453 40.800 -0.138 0.000 0.985 363 D HN 0.401 nan 8.370 nan 0.000 0.504 364 N N -0.060 118.525 118.700 -0.192 0.000 2.530 364 N HA 0.208 4.947 4.740 -0.000 0.000 0.277 364 N C -1.013 174.356 175.510 -0.234 0.000 1.168 364 N CA -0.371 52.571 53.050 -0.179 0.000 0.979 364 N CB 0.518 38.970 38.487 -0.059 0.000 1.141 364 N HN -0.016 nan 8.380 nan 0.000 0.459 365 Y N 0.919 121.222 120.300 0.004 0.000 2.336 365 Y HA 0.125 4.675 4.550 -0.000 0.000 0.335 365 Y C 0.555 176.458 175.900 0.005 0.000 1.046 365 Y CA -0.487 57.616 58.100 0.005 0.000 1.198 365 Y CB 0.589 39.051 38.460 0.003 0.000 1.182 365 Y HN 0.446 nan 8.280 nan 0.000 0.502 366 Q N 3.536 123.421 119.800 0.143 0.000 2.289 366 Q HA 0.126 4.466 4.340 -0.000 0.000 0.273 366 Q C -0.810 175.243 176.000 0.089 0.000 1.029 366 Q CA 0.072 55.928 55.803 0.088 0.000 0.896 366 Q CB 0.457 29.233 28.738 0.063 0.000 1.182 366 Q HN 0.537 nan 8.270 nan 0.000 0.385 367 K N 1.903 122.341 120.400 0.063 0.000 2.107 367 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 367 K C 0.035 176.654 176.600 0.031 0.000 1.012 367 K CA -0.148 56.166 56.287 0.045 0.000 0.920 367 K CB 0.880 33.402 32.500 0.037 0.000 1.033 367 K HN 0.793 nan 8.250 nan 0.000 0.478 368 G N 0.815 109.627 108.800 0.020 0.000 2.434 368 G HA2 0.630 4.590 3.960 -0.000 0.000 0.330 368 G HA3 0.630 4.590 3.960 -0.000 0.000 0.330 368 G C -0.634 174.273 174.900 0.010 0.000 1.155 368 G CA -0.813 44.295 45.100 0.014 0.000 0.917 368 G HN 0.644 nan 8.290 nan 0.000 0.493 369 I N -0.679 119.897 120.570 0.009 0.000 2.647 369 I HA 0.608 4.778 4.170 -0.000 0.000 0.295 369 I C -2.309 173.811 176.117 0.005 0.000 1.078 369 I CA -2.395 58.909 61.300 0.007 0.000 1.048 369 I CB 2.407 40.412 38.000 0.009 0.000 1.239 369 I HN 0.280 nan 8.210 nan 0.000 0.421 370 P HA 0.461 nan 4.420 nan 0.000 0.285 370 P C -0.668 176.633 177.300 0.003 0.000 1.259 370 P CA -0.199 62.903 63.100 0.002 0.000 0.794 370 P CB 1.806 33.507 31.700 0.001 0.000 0.940 371 V N -1.035 118.881 119.914 0.003 0.000 3.159 371 V HA 0.514 4.634 4.120 -0.000 0.000 0.308 371 V C -0.202 175.894 176.094 0.002 0.000 1.190 371 V CA -1.226 61.075 62.300 0.003 0.000 1.037 371 V CB 1.813 33.639 31.823 0.004 0.000 1.060 371 V HN 0.478 nan 8.190 nan 0.000 0.437 372 E N 0.912 121.113 120.200 0.002 0.000 2.383 372 E HA 0.377 4.727 4.350 -0.000 0.000 0.264 372 E C -0.290 176.310 176.600 0.001 0.000 1.050 372 E CA -0.202 56.199 56.400 0.001 0.000 0.896 372 E CB 0.956 30.657 29.700 0.001 0.000 0.982 372 E HN 0.852 nan 8.360 nan 0.000 0.424 373 T N 3.247 117.801 114.554 0.000 0.000 2.884 373 T HA 0.049 4.399 4.350 -0.000 0.000 0.298 373 T C -0.037 174.663 174.700 0.000 0.000 0.998 373 T CA -0.661 61.439 62.100 0.000 0.000 1.124 373 T CB 0.522 69.390 68.868 -0.001 0.000 0.931 373 T HN 0.331 nan 8.240 nan 0.000 0.531 374 D N 0.000 120.400 120.400 0.001 0.000 6.856 374 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 374 D CA 0.000 54.001 54.000 0.001 0.000 0.868 374 D CB 0.000 40.801 40.800 0.001 0.000 0.688 374 D HN 0.000 nan 8.370 nan 0.000 0.683