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 1v1h_1_C DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGY IPEAPRDGQA DATA SEQUENCE YVRKDGEWVL LSTFL 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 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.220 176.094 0.210 0.000 1.182 319 V CA 0.000 62.388 62.300 0.146 0.000 1.235 319 V CB 0.000 31.940 31.823 0.195 0.000 1.184 320 S N 3.908 119.689 115.700 0.134 0.000 2.457 320 S HA 0.850 5.320 4.470 0.000 0.000 0.289 320 S C -0.377 174.269 174.600 0.076 0.000 1.163 320 S CA -0.511 57.762 58.200 0.121 0.000 1.078 320 S CB 0.320 63.561 63.200 0.069 0.000 0.987 320 S HN 1.119 nan 8.310 nan 0.000 0.482 321 I N 1.672 122.270 120.570 0.047 0.000 2.785 321 I HA 0.626 4.796 4.170 0.000 0.000 0.302 321 I C -0.721 175.367 176.117 -0.049 0.000 1.069 321 I CA -1.166 60.092 61.300 -0.070 0.000 1.045 321 I CB 2.045 39.883 38.000 -0.269 0.000 1.236 321 I HN 0.500 nan 8.210 nan 0.000 0.429 322 K N 4.247 124.614 120.400 -0.054 0.000 2.296 322 K HA 0.339 4.659 4.320 0.000 0.000 0.257 322 K C 0.240 176.812 176.600 -0.047 0.000 1.088 322 K CA -0.479 55.789 56.287 -0.031 0.000 0.980 322 K CB 0.810 33.298 32.500 -0.020 0.000 1.430 322 K HN 0.671 nan 8.250 nan 0.000 0.441 323 K N 0.467 120.841 120.400 -0.043 0.000 2.283 323 K HA -0.096 4.224 4.320 0.000 0.000 0.202 323 K C 1.504 178.090 176.600 -0.023 0.000 1.048 323 K CA 1.374 57.634 56.287 -0.045 0.000 0.948 323 K CB 0.144 32.629 32.500 -0.025 0.000 0.742 323 K HN 0.546 nan 8.250 nan 0.000 0.458 324 S N -0.078 115.614 115.700 -0.013 0.000 2.603 324 S HA 0.009 4.479 4.470 0.000 0.000 0.229 324 S C 1.065 175.658 174.600 -0.011 0.000 0.972 324 S CA 0.305 58.500 58.200 -0.008 0.000 0.935 324 S CB 0.176 63.374 63.200 -0.002 0.000 0.769 324 S HN -0.043 nan 8.310 nan 0.000 0.536 325 S N 0.703 116.393 115.700 -0.018 0.000 2.592 325 S HA 0.597 5.067 4.470 0.000 0.000 0.243 325 S C 0.989 175.576 174.600 -0.021 0.000 1.160 325 S CA -0.252 57.937 58.200 -0.017 0.000 1.145 325 S CB 0.324 63.514 63.200 -0.016 0.000 0.909 325 S HN 0.923 nan 8.310 nan 0.000 0.487 326 G N 1.299 110.086 108.800 -0.021 0.000 2.176 326 G HA2 -0.210 3.750 3.960 0.000 0.000 0.253 326 G HA3 -0.210 3.750 3.960 0.000 0.000 0.253 326 G C -0.126 174.762 174.900 -0.020 0.000 0.979 326 G CA -0.173 44.919 45.100 -0.013 0.000 0.641 326 G HN 0.494 nan 8.290 nan 0.000 0.530 327 L N -0.148 121.041 121.223 -0.056 0.000 2.334 327 L HA 0.794 5.134 4.340 0.000 0.000 0.273 327 L C 0.035 176.813 176.870 -0.153 0.000 1.013 327 L CA -1.191 53.586 54.840 -0.105 0.000 0.816 327 L CB 2.020 43.989 42.059 -0.150 0.000 1.278 327 L HN 0.163 nan 8.230 nan 0.000 0.431 328 N N 0.346 118.930 118.700 -0.194 0.000 2.825 328 N HA 0.482 5.222 4.740 0.000 0.000 0.253 328 N C -1.565 173.770 175.510 -0.292 0.000 1.426 328 N CA -0.585 52.339 53.050 -0.209 0.000 0.851 328 N CB 1.509 39.965 38.487 -0.051 0.000 1.470 328 N HN 0.180 nan 8.380 nan 0.000 0.517 329 F N 0.567 120.523 119.950 0.009 0.000 2.385 329 F HA 0.309 4.836 4.527 0.001 0.000 0.336 329 F C 0.621 176.422 175.800 0.001 0.000 1.100 329 F CA -0.297 57.705 58.000 0.002 0.000 1.116 329 F CB 0.882 39.882 39.000 0.001 0.000 1.166 329 F HN 0.225 nan 8.300 nan 0.000 0.511 330 D N 3.535 124.048 120.400 0.188 0.000 2.440 330 D HA 0.146 4.786 4.640 0.000 0.000 0.252 330 D C -0.387 175.964 176.300 0.085 0.000 1.180 330 D CA -0.232 53.828 54.000 0.101 0.000 0.894 330 D CB 0.112 40.938 40.800 0.043 0.000 1.111 330 D HN 0.553 nan 8.370 nan 0.000 0.544 331 N N 3.076 121.817 118.700 0.067 0.000 2.756 331 N HA -0.248 4.492 4.740 0.000 0.000 0.248 331 N C 0.543 176.068 175.510 0.026 0.000 1.062 331 N CA 1.422 54.491 53.050 0.032 0.000 0.696 331 N CB -1.289 37.210 38.487 0.020 0.000 0.946 331 N HN 0.820 nan 8.380 nan 0.000 0.548 332 T N -5.874 108.692 114.554 0.020 0.000 8.709 332 T HA -0.322 4.028 4.350 0.000 0.000 0.337 332 T C 0.276 175.050 174.700 0.123 0.000 1.937 332 T CA 2.045 64.115 62.100 -0.050 0.000 2.878 332 T CB -1.649 67.144 68.868 -0.126 0.000 2.537 332 T HN 1.167 nan 8.240 nan 0.000 1.198 333 A N 0.888 123.809 122.820 0.169 0.000 2.316 333 A HA 0.735 5.055 4.320 0.000 0.000 0.284 333 A C 0.546 178.271 177.584 0.235 0.000 1.115 333 A CA -0.689 51.450 52.037 0.171 0.000 0.812 333 A CB 0.330 19.370 19.000 0.067 0.000 1.064 333 A HN 0.690 nan 8.150 nan 0.000 0.489 334 I N 1.558 122.213 120.570 0.142 0.000 2.533 334 I HA 0.359 4.529 4.170 0.000 0.000 0.284 334 I C 0.743 176.826 176.117 -0.057 0.000 1.109 334 I CA 0.445 61.721 61.300 -0.040 0.000 1.412 334 I CB 0.891 38.849 38.000 -0.069 0.000 1.396 334 I HN 0.683 nan 8.210 nan 0.000 0.543 335 A N 7.275 130.039 122.820 -0.092 0.000 2.413 335 A HA 0.737 5.057 4.320 0.000 0.000 0.307 335 A C -0.525 177.036 177.584 -0.038 0.000 1.087 335 A CA -0.687 51.304 52.037 -0.076 0.000 0.750 335 A CB 0.992 19.955 19.000 -0.062 0.000 1.296 335 A HN 0.625 nan 8.150 nan 0.000 0.423 336 I N 1.781 122.367 120.570 0.026 0.000 2.556 336 I HA 0.044 4.215 4.170 0.000 0.000 0.284 336 I C 0.289 176.536 176.117 0.217 0.000 1.114 336 I CA -0.177 61.205 61.300 0.137 0.000 1.418 336 I CB 0.684 38.837 38.000 0.255 0.000 1.394 336 I HN 0.638 nan 8.210 nan 0.000 0.552 337 N N 6.202 124.971 118.700 0.115 0.000 2.602 337 N HA 0.332 5.072 4.740 0.000 0.000 0.238 337 N C -0.676 174.875 175.510 0.069 0.000 1.084 337 N CA -0.272 52.837 53.050 0.098 0.000 0.952 337 N CB 0.712 39.221 38.487 0.035 0.000 1.244 337 N HN 0.644 nan 8.380 nan 0.000 0.512 338 A N 1.941 124.798 122.820 0.062 0.000 2.301 338 A HA 0.706 5.026 4.320 0.000 0.000 0.298 338 A C 0.797 178.335 177.584 -0.077 0.000 1.185 338 A CA -0.246 51.736 52.037 -0.092 0.000 0.830 338 A CB 0.568 19.317 19.000 -0.418 0.000 1.112 338 A HN 0.631 nan 8.150 nan 0.000 0.508 339 G N 0.921 109.681 108.800 -0.068 0.000 3.039 339 G HA2 0.455 4.415 3.960 0.000 0.000 0.159 339 G HA3 0.455 4.415 3.960 0.000 0.000 0.159 339 G C -0.347 174.518 174.900 -0.057 0.000 1.284 339 G CA -0.853 44.219 45.100 -0.047 0.000 0.996 339 G HN 0.736 nan 8.290 nan 0.000 0.592 340 K N 0.078 120.455 120.400 -0.038 0.000 2.489 340 K HA 0.353 4.673 4.320 0.000 0.000 0.278 340 K C 1.056 177.632 176.600 -0.040 0.000 1.000 340 K CA 1.212 57.478 56.287 -0.035 0.000 1.012 340 K CB 0.604 33.090 32.500 -0.023 0.000 0.903 340 K HN 1.027 nan 8.250 nan 0.000 0.485 341 G N 2.109 110.885 108.800 -0.041 0.000 2.159 341 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 341 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 341 G C -0.129 174.743 174.900 -0.046 0.000 0.977 341 G CA -0.077 45.002 45.100 -0.035 0.000 0.652 341 G HN 0.449 nan 8.290 nan 0.000 0.531 342 L N -0.092 121.082 121.223 -0.083 0.000 2.371 342 L HA 0.831 5.172 4.340 0.000 0.000 0.262 342 L C 0.024 176.762 176.870 -0.221 0.000 1.006 342 L CA -0.920 53.838 54.840 -0.138 0.000 0.818 342 L CB 2.180 44.140 42.059 -0.166 0.000 1.354 342 L HN 0.526 nan 8.230 nan 0.000 0.415 343 E N 0.639 120.660 120.200 -0.299 0.000 2.447 343 E HA 0.503 4.853 4.350 0.000 0.000 0.279 343 E C -1.744 174.547 176.600 -0.515 0.000 1.053 343 E CA -0.890 55.274 56.400 -0.393 0.000 0.840 343 E CB 1.551 31.167 29.700 -0.141 0.000 1.409 343 E HN 0.155 nan 8.360 nan 0.000 0.461 344 F N 0.857 120.814 119.950 0.011 0.000 2.399 344 F HA 0.271 4.798 4.527 0.000 0.000 0.334 344 F C 0.489 176.292 175.800 0.006 0.000 1.097 344 F CA -0.792 57.211 58.000 0.005 0.000 1.076 344 F CB 0.924 39.925 39.000 0.002 0.000 1.162 344 F HN 0.379 nan 8.300 nan 0.000 0.495 345 D N 1.659 122.158 120.400 0.165 0.000 2.374 345 D HA 0.054 4.694 4.640 0.000 0.000 0.240 345 D C 0.873 177.223 176.300 0.084 0.000 1.229 345 D CA 0.086 54.138 54.000 0.086 0.000 0.895 345 D CB 0.663 41.488 40.800 0.041 0.000 1.046 345 D HN 0.657 nan 8.370 nan 0.000 0.498 346 T N 0.249 114.850 114.554 0.078 0.000 3.235 346 T HA 0.122 4.472 4.350 0.000 0.000 0.251 346 T C 0.612 175.335 174.700 0.038 0.000 1.060 346 T CA -0.364 61.771 62.100 0.059 0.000 0.949 346 T CB -0.035 68.869 68.868 0.060 0.000 1.020 346 T HN 0.156 nan 8.240 nan 0.000 0.564 347 N N 2.172 120.892 118.700 0.033 0.000 2.282 347 N HA 0.111 4.851 4.740 0.000 0.000 0.240 347 N C 0.515 176.034 175.510 0.015 0.000 1.182 347 N CA 0.048 53.112 53.050 0.023 0.000 0.874 347 N CB 1.167 39.670 38.487 0.026 0.000 1.126 347 N HN 0.697 nan 8.380 nan 0.000 0.516 348 T N -2.822 111.740 114.554 0.013 0.000 2.824 348 T HA 0.268 4.618 4.350 0.000 0.000 0.277 348 T C 1.421 176.123 174.700 0.004 0.000 0.975 348 T CA -0.356 61.747 62.100 0.005 0.000 0.966 348 T CB 1.357 70.227 68.868 0.002 0.000 1.054 348 T HN -0.138 nan 8.240 nan 0.000 0.533 349 S N 0.074 115.774 115.700 0.000 0.000 2.474 349 S HA -0.032 4.438 4.470 0.000 0.000 0.235 349 S C 1.347 175.947 174.600 -0.000 0.000 0.997 349 S CA 0.880 59.080 58.200 0.000 0.000 0.949 349 S CB -0.335 62.864 63.200 -0.001 0.000 0.766 349 S HN 0.810 nan 8.310 nan 0.000 0.517 350 E N 0.633 120.833 120.200 -0.001 0.000 2.498 350 E HA 0.204 4.554 4.350 0.000 0.000 0.203 350 E C -0.244 176.354 176.600 -0.003 0.000 1.013 350 E CA -0.199 56.200 56.400 -0.003 0.000 0.927 350 E CB 0.629 30.326 29.700 -0.005 0.000 1.012 350 E HN 0.164 nan 8.360 nan 0.000 0.482 351 S N 2.367 118.069 115.700 0.002 0.000 2.576 351 S HA 0.105 4.575 4.470 0.000 0.000 0.276 351 S C -1.663 172.939 174.600 0.003 0.000 1.339 351 S CA -0.887 57.316 58.200 0.005 0.000 1.039 351 S CB 0.658 63.867 63.200 0.015 0.000 0.902 351 S HN 0.134 nan 8.310 nan 0.000 0.516 352 P HA 0.242 nan 4.420 nan 0.000 0.261 352 P C -0.235 177.055 177.300 -0.017 0.000 1.352 352 P CA 0.008 63.106 63.100 -0.003 0.000 0.891 352 P CB 0.172 31.874 31.700 0.002 0.000 1.383 353 D N 0.745 121.136 120.400 -0.016 0.000 2.104 353 D HA -0.055 4.585 4.640 0.000 0.000 0.194 353 D C 0.841 177.122 176.300 -0.032 0.000 0.994 353 D CA 1.313 55.300 54.000 -0.022 0.000 0.830 353 D CB 0.004 40.794 40.800 -0.015 0.000 0.959 353 D HN 0.301 nan 8.370 nan 0.000 0.452 354 I N 0.996 121.550 120.570 -0.026 0.000 2.468 354 I HA 0.230 4.400 4.170 0.000 0.000 0.285 354 I C -0.844 175.263 176.117 -0.017 0.000 1.039 354 I CA -0.709 60.574 61.300 -0.029 0.000 1.074 354 I CB 1.607 39.596 38.000 -0.019 0.000 1.228 354 I HN -0.253 nan 8.210 nan 0.000 0.436 355 N N 7.715 126.400 118.700 -0.025 0.000 2.442 355 N HA 0.422 5.162 4.740 0.000 0.000 0.274 355 N C -2.556 172.992 175.510 0.063 0.000 1.002 355 N CA -1.234 51.831 53.050 0.025 0.000 0.910 355 N CB 2.005 40.517 38.487 0.042 0.000 1.244 355 N HN 0.315 nan 8.380 nan 0.000 0.492 356 P HA 0.179 nan 4.420 nan 0.000 0.272 356 P C 0.140 177.561 177.300 0.203 0.000 1.230 356 P CA -0.394 62.763 63.100 0.096 0.000 0.788 356 P CB 1.415 33.139 31.700 0.039 0.000 0.949 357 I N 1.432 122.131 120.570 0.215 0.000 2.474 357 I HA 0.191 4.361 4.170 0.000 0.000 0.287 357 I C 0.489 176.625 176.117 0.033 0.000 1.048 357 I CA -0.224 61.180 61.300 0.173 0.000 1.383 357 I CB 0.309 38.406 38.000 0.162 0.000 1.412 357 I HN 0.455 nan 8.210 nan 0.000 0.531 358 K N 4.024 124.407 120.400 -0.028 0.000 2.469 358 K HA 0.538 4.858 4.320 0.000 0.000 0.268 358 K C -0.848 175.746 176.600 -0.010 0.000 1.027 358 K CA -0.835 55.439 56.287 -0.022 0.000 0.893 358 K CB 1.269 33.749 32.500 -0.034 0.000 1.460 358 K HN 0.562 nan 8.250 nan 0.000 0.449 359 T N -1.122 113.473 114.554 0.068 0.000 2.868 359 T HA 0.185 4.535 4.350 0.000 0.000 0.292 359 T C -0.219 174.538 174.700 0.095 0.000 1.028 359 T CA -0.677 61.471 62.100 0.080 0.000 1.059 359 T CB 0.786 69.734 68.868 0.133 0.000 0.991 359 T HN 0.571 nan 8.240 nan 0.000 0.531 360 K N 2.004 122.421 120.400 0.028 0.000 2.339 360 K HA 0.534 4.854 4.320 0.000 0.000 0.264 360 K C -0.698 175.897 176.600 -0.008 0.000 0.986 360 K CA -0.918 55.377 56.287 0.014 0.000 0.866 360 K CB 0.462 32.948 32.500 -0.023 0.000 1.103 360 K HN 0.794 nan 8.250 nan 0.000 0.441 361 I N 0.323 120.879 120.570 -0.023 0.000 2.785 361 I HA 0.752 4.923 4.170 0.000 0.000 0.302 361 I C -0.125 175.952 176.117 -0.066 0.000 1.069 361 I CA -0.822 60.429 61.300 -0.081 0.000 1.045 361 I CB 2.342 40.218 38.000 -0.207 0.000 1.236 361 I HN 0.604 nan 8.210 nan 0.000 0.429 362 G N 2.330 111.092 108.800 -0.063 0.000 3.247 362 G HA2 0.441 4.401 3.960 0.000 0.000 0.199 362 G HA3 0.441 4.401 3.960 0.000 0.000 0.199 362 G C -0.935 173.935 174.900 -0.050 0.000 1.172 362 G CA -0.761 44.312 45.100 -0.045 0.000 0.844 362 G HN 0.647 nan 8.290 nan 0.000 0.619 363 S N -0.286 115.393 115.700 -0.034 0.000 2.558 363 S HA 0.376 4.847 4.470 0.000 0.000 0.293 363 S C 1.377 175.957 174.600 -0.034 0.000 1.292 363 S CA 1.334 59.516 58.200 -0.030 0.000 1.063 363 S CB 0.639 63.827 63.200 -0.021 0.000 0.831 363 S HN 2.096 nan 8.310 nan 0.000 0.499 364 G N 1.881 110.661 108.800 -0.033 0.000 2.199 364 G HA2 -0.196 3.764 3.960 0.000 0.000 0.254 364 G HA3 -0.196 3.764 3.960 0.000 0.000 0.254 364 G C 0.009 174.890 174.900 -0.032 0.000 0.982 364 G CA -0.017 45.066 45.100 -0.028 0.000 0.632 364 G HN 0.565 nan 8.290 nan 0.000 0.529 365 I N 0.419 120.953 120.570 -0.060 0.000 2.689 365 I HA 0.696 4.866 4.170 0.000 0.000 0.299 365 I C -0.633 175.392 176.117 -0.154 0.000 1.059 365 I CA -0.739 60.503 61.300 -0.096 0.000 1.055 365 I CB 1.912 39.838 38.000 -0.123 0.000 1.243 365 I HN 0.058 nan 8.210 nan 0.000 0.425 366 D N 2.523 122.813 120.400 -0.183 0.000 2.610 366 D HA 0.446 5.086 4.640 0.000 0.000 0.271 366 D C -1.524 174.577 176.300 -0.332 0.000 1.174 366 D CA -0.230 53.629 54.000 -0.235 0.000 0.949 366 D CB 1.951 42.711 40.800 -0.066 0.000 1.430 366 D HN 0.151 nan 8.370 nan 0.000 0.467 367 Y N 0.936 121.246 120.300 0.018 0.000 2.361 367 Y HA 0.285 4.835 4.550 -0.000 0.000 0.332 367 Y C 1.080 176.988 175.900 0.013 0.000 1.101 367 Y CA -0.816 57.291 58.100 0.011 0.000 1.137 367 Y CB 0.853 39.316 38.460 0.006 0.000 1.207 367 Y HN 0.274 nan 8.280 nan 0.000 0.463 368 N N 0.838 119.642 118.700 0.174 0.000 2.431 368 N HA 0.017 4.758 4.740 0.000 0.000 0.289 368 N C 0.815 176.378 175.510 0.089 0.000 1.277 368 N CA -0.347 52.764 53.050 0.102 0.000 0.972 368 N CB 0.193 38.711 38.487 0.052 0.000 1.143 368 N HN 0.656 nan 8.380 nan 0.000 0.578 369 E N -1.088 119.143 120.200 0.051 0.000 2.338 369 E HA -0.215 4.135 4.350 0.000 0.000 0.197 369 E C 0.252 176.861 176.600 0.015 0.000 1.007 369 E CA 1.047 57.466 56.400 0.031 0.000 0.849 369 E CB -0.504 29.209 29.700 0.022 0.000 0.774 369 E HN 0.653 nan 8.360 nan 0.000 0.506 370 N N 0.647 119.357 118.700 0.017 0.000 2.398 370 N HA 0.028 4.768 4.740 0.000 0.000 0.188 370 N C 0.896 176.404 175.510 -0.004 0.000 1.122 370 N CA 0.952 54.003 53.050 0.003 0.000 0.866 370 N CB 0.318 38.806 38.487 0.002 0.000 0.970 370 N HN 0.335 nan 8.380 nan 0.000 0.462 371 G N -0.884 107.919 108.800 0.006 0.000 2.143 371 G HA2 -0.215 3.746 3.960 0.000 0.000 0.248 371 G HA3 -0.215 3.746 3.960 0.000 0.000 0.248 371 G C 0.129 175.063 174.900 0.055 0.000 0.991 371 G CA 0.383 45.458 45.100 -0.042 0.000 0.689 371 G HN 0.645 nan 8.290 nan 0.000 0.522 372 A N -0.093 122.790 122.820 0.106 0.000 2.316 372 A HA 0.820 5.140 4.320 0.000 0.000 0.284 372 A C 0.644 178.344 177.584 0.192 0.000 1.115 372 A CA -0.233 51.879 52.037 0.125 0.000 0.812 372 A CB 0.482 19.510 19.000 0.045 0.000 1.064 372 A HN 0.515 nan 8.150 nan 0.000 0.489 373 M N 2.052 121.744 119.600 0.152 0.000 2.217 373 M HA 0.383 4.863 4.480 0.000 0.000 0.354 373 M C -0.255 176.047 176.300 0.003 0.000 1.225 373 M CA 0.414 55.741 55.300 0.044 0.000 1.137 373 M CB 0.234 32.839 32.600 0.009 0.000 1.576 373 M HN 0.661 nan 8.290 nan 0.000 0.461 374 I N -0.775 119.784 120.570 -0.017 0.000 2.934 374 I HA 0.646 4.817 4.170 0.000 0.000 0.306 374 I C -0.073 176.080 176.117 0.060 0.000 1.110 374 I CA -0.954 60.358 61.300 0.019 0.000 1.019 374 I CB 2.252 40.273 38.000 0.035 0.000 1.227 374 I HN 0.622 nan 8.210 nan 0.000 0.434 375 T N 0.421 115.075 114.554 0.166 0.000 2.884 375 T HA 0.267 4.617 4.350 0.000 0.000 0.298 375 T C -0.214 174.585 174.700 0.165 0.000 0.998 375 T CA -0.659 61.530 62.100 0.149 0.000 1.124 375 T CB 1.031 69.996 68.868 0.162 0.000 0.931 375 T HN 0.775 nan 8.240 nan 0.000 0.531 376 K N 3.726 124.156 120.400 0.050 0.000 2.263 376 K HA 0.374 4.694 4.320 0.000 0.000 0.282 376 K C -0.750 175.830 176.600 -0.033 0.000 1.089 376 K CA -0.602 55.697 56.287 0.020 0.000 0.907 376 K CB 0.133 32.628 32.500 -0.008 0.000 1.148 376 K HN 0.632 nan 8.250 nan 0.000 0.470 377 L N 3.786 124.958 121.223 -0.084 0.000 2.295 377 L HA 0.468 4.808 4.340 0.000 0.000 0.285 377 L C 0.788 177.592 176.870 -0.109 0.000 1.035 377 L CA -0.685 54.057 54.840 -0.163 0.000 0.806 377 L CB 1.704 43.538 42.059 -0.374 0.000 1.214 377 L HN 0.819 nan 8.230 nan 0.000 0.426 378 G N 1.334 110.080 108.800 -0.089 0.000 3.008 378 G HA2 0.638 4.599 3.960 0.000 0.000 0.181 378 G HA3 0.638 4.599 3.960 0.000 0.000 0.181 378 G C -0.614 174.245 174.900 -0.068 0.000 1.309 378 G CA -0.422 44.640 45.100 -0.062 0.000 1.009 378 G HN 0.696 nan 8.290 nan 0.000 0.584 379 A N -1.457 121.334 122.820 -0.047 0.000 2.520 379 A HA 0.509 4.829 4.320 0.000 0.000 0.245 379 A C 1.412 178.962 177.584 -0.057 0.000 1.072 379 A CA 1.304 53.312 52.037 -0.049 0.000 0.761 379 A CB -0.461 18.520 19.000 -0.032 0.000 1.004 379 A HN 2.499 nan 8.150 nan 0.000 0.499 380 G N 0.874 109.627 108.800 -0.078 0.000 2.175 380 G HA2 -0.170 3.790 3.960 0.000 0.000 0.244 380 G HA3 -0.170 3.790 3.960 0.000 0.000 0.244 380 G C -0.078 174.762 174.900 -0.099 0.000 0.982 380 G CA 0.324 45.367 45.100 -0.096 0.000 0.641 380 G HN 0.865 nan 8.290 nan 0.000 0.527 381 L N 0.693 121.849 121.223 -0.112 0.000 2.381 381 L HA 0.810 5.150 4.340 0.000 0.000 0.268 381 L C -0.125 176.620 176.870 -0.208 0.000 0.997 381 L CA -0.778 53.973 54.840 -0.147 0.000 0.818 381 L CB 2.321 44.286 42.059 -0.157 0.000 1.310 381 L HN 0.137 nan 8.230 nan 0.000 0.416 382 S N 0.644 116.206 115.700 -0.231 0.000 2.607 382 S HA 0.657 5.127 4.470 0.000 0.000 0.273 382 S C -1.120 173.299 174.600 -0.302 0.000 1.148 382 S CA -0.594 57.443 58.200 -0.272 0.000 0.833 382 S CB 1.798 64.929 63.200 -0.115 0.000 1.130 382 S HN 0.222 nan 8.310 nan 0.000 0.470 383 F N 2.807 122.752 119.950 -0.008 0.000 2.396 383 F HA 0.328 4.854 4.527 -0.001 0.000 0.343 383 F C 1.008 176.804 175.800 -0.006 0.000 1.104 383 F CA -1.066 56.931 58.000 -0.006 0.000 1.161 383 F CB 0.543 39.540 39.000 -0.005 0.000 1.146 383 F HN 0.578 nan 8.300 nan 0.000 0.522 384 D N 0.970 121.487 120.400 0.196 0.000 2.440 384 D HA 0.011 4.651 4.640 0.000 0.000 0.269 384 D C 0.862 177.221 176.300 0.098 0.000 1.249 384 D CA -0.427 53.638 54.000 0.109 0.000 1.055 384 D CB 0.194 41.036 40.800 0.070 0.000 1.104 384 D HN 0.433 nan 8.370 nan 0.000 0.561 385 N N -1.118 117.616 118.700 0.055 0.000 2.515 385 N HA -0.138 4.602 4.740 0.000 0.000 0.185 385 N C 0.608 176.129 175.510 0.019 0.000 1.109 385 N CA 0.680 53.751 53.050 0.034 0.000 0.903 385 N CB -0.340 38.160 38.487 0.023 0.000 0.969 385 N HN 0.359 nan 8.380 nan 0.000 0.450 386 S N -2.034 113.681 115.700 0.025 0.000 2.575 386 S HA 0.417 4.887 4.470 0.000 0.000 0.237 386 S C 1.165 175.763 174.600 -0.003 0.000 0.975 386 S CA 0.059 58.264 58.200 0.009 0.000 0.960 386 S CB -0.435 62.773 63.200 0.014 0.000 0.822 386 S HN 0.472 nan 8.310 nan 0.000 0.472 387 G N 0.494 109.289 108.800 -0.008 0.000 2.148 387 G HA2 -0.091 3.870 3.960 0.000 0.000 0.254 387 G HA3 -0.091 3.870 3.960 0.000 0.000 0.254 387 G C 0.239 175.171 174.900 0.052 0.000 0.981 387 G CA -0.045 45.005 45.100 -0.083 0.000 0.670 387 G HN 1.326 nan 8.290 nan 0.000 0.528 388 A N -0.448 122.458 122.820 0.144 0.000 2.295 388 A HA 0.825 5.145 4.320 0.000 0.000 0.318 388 A C 0.425 178.158 177.584 0.249 0.000 1.134 388 A CA -0.655 51.482 52.037 0.167 0.000 0.827 388 A CB 0.743 19.795 19.000 0.088 0.000 1.136 388 A HN 0.718 nan 8.150 nan 0.000 0.493 389 I N 1.274 121.953 120.570 0.181 0.000 2.441 389 I HA 0.342 4.512 4.170 0.000 0.000 0.287 389 I C 0.700 176.827 176.117 0.015 0.000 1.049 389 I CA 0.368 61.708 61.300 0.066 0.000 1.381 389 I CB 1.214 39.223 38.000 0.015 0.000 1.409 389 I HN 0.639 nan 8.210 nan 0.000 0.523 390 T N 6.510 121.047 114.554 -0.030 0.000 2.896 390 T HA 0.580 4.930 4.350 0.000 0.000 0.297 390 T C -0.519 174.151 174.700 -0.050 0.000 1.108 390 T CA -0.608 61.480 62.100 -0.020 0.000 1.004 390 T CB 1.121 69.991 68.868 0.003 0.000 1.159 390 T HN 0.304 nan 8.240 nan 0.000 0.499 391 I N 3.195 123.743 120.570 -0.035 0.000 2.416 391 I HA 0.399 4.570 4.170 0.000 0.000 0.288 391 I C 1.463 177.541 176.117 -0.065 0.000 1.051 391 I CA -0.409 60.861 61.300 -0.050 0.000 1.375 391 I CB 0.914 38.897 38.000 -0.028 0.000 1.407 391 I HN 0.737 nan 8.210 nan 0.000 0.516 458 Y N 0.301 120.597 120.300 -0.006 0.000 2.374 458 Y HA 0.630 5.181 4.550 0.001 0.000 0.322 458 Y C 1.028 176.935 175.900 0.011 0.000 1.275 458 Y CA -1.850 56.252 58.100 0.004 0.000 1.307 458 Y CB 0.900 39.367 38.460 0.011 0.000 1.282 458 Y HN 0.238 nan 8.280 nan 0.000 0.509 459 I N 4.670 125.365 120.570 0.209 0.000 2.395 459 I HA 0.211 4.381 4.170 0.000 0.000 0.289 459 I C -1.678 174.554 176.117 0.191 0.000 1.023 459 I CA -1.709 59.676 61.300 0.140 0.000 1.350 459 I CB 0.865 38.925 38.000 0.101 0.000 1.409 459 I HN 0.526 nan 8.210 nan 0.000 0.507 460 P HA 0.138 nan 4.420 nan 0.000 0.274 460 P C -0.750 176.712 177.300 0.269 0.000 1.246 460 P CA -0.479 62.735 63.100 0.190 0.000 0.795 460 P CB 0.565 32.356 31.700 0.151 0.000 1.006 461 E N 0.372 120.642 120.200 0.117 0.000 2.414 461 E HA 0.321 4.672 4.350 0.000 0.000 0.263 461 E C -0.289 176.207 176.600 -0.173 0.000 1.000 461 E CA -0.129 56.261 56.400 -0.018 0.000 0.914 461 E CB 0.136 29.800 29.700 -0.060 0.000 0.948 461 E HN 0.525 nan 8.360 nan 0.000 0.444 462 A N 5.508 127.942 122.820 -0.643 0.000 2.386 462 A HA 0.408 4.729 4.320 0.000 0.000 0.248 462 A C -2.080 175.105 177.584 -0.666 0.000 1.082 462 A CA -1.241 50.078 52.037 -1.197 0.000 0.789 462 A CB -0.325 17.511 19.000 -1.940 0.000 1.025 462 A HN 0.640 nan 8.150 nan 0.000 0.490 463 P HA 0.042 nan 4.420 nan 0.000 0.266 463 P C -0.201 176.967 177.300 -0.221 0.000 1.186 463 P CA 0.336 63.220 63.100 -0.360 0.000 0.767 463 P CB 0.309 31.813 31.700 -0.328 0.000 0.820 464 R N 2.406 122.843 120.500 -0.106 0.000 3.760 464 R HA 0.052 4.392 4.340 0.000 0.000 0.310 464 R C 0.226 176.523 176.300 -0.005 0.000 1.414 464 R CA 0.006 56.073 56.100 -0.055 0.000 1.410 464 R CB -0.165 30.101 30.300 -0.057 0.000 1.459 464 R HN 0.502 nan 8.270 nan 0.000 0.663 465 D N -1.388 119.036 120.400 0.041 0.000 2.366 465 D HA 0.065 4.705 4.640 0.000 0.000 0.205 465 D C 1.129 177.453 176.300 0.040 0.000 1.022 465 D CA 0.832 54.862 54.000 0.051 0.000 0.868 465 D CB 0.610 41.462 40.800 0.087 0.000 0.953 465 D HN 0.332 nan 8.370 nan 0.000 0.514 466 G N -0.411 108.415 108.800 0.042 0.000 2.205 466 G HA2 -0.165 3.796 3.960 0.000 0.000 0.180 466 G HA3 -0.165 3.796 3.960 0.000 0.000 0.180 466 G C -0.215 174.690 174.900 0.009 0.000 1.004 466 G CA -0.428 44.682 45.100 0.018 0.000 0.670 466 G HN 0.259 nan 8.290 nan 0.000 0.496 467 Q N 0.098 119.912 119.800 0.023 0.000 2.345 467 Q HA 0.764 5.104 4.340 0.000 0.000 0.268 467 Q C 0.172 176.122 176.000 -0.084 0.000 1.054 467 Q CA -0.090 55.675 55.803 -0.065 0.000 0.835 467 Q CB 1.939 30.581 28.738 -0.160 0.000 1.339 467 Q HN 0.827 nan 8.270 nan 0.000 0.447 468 A N 2.009 124.753 122.820 -0.127 0.000 2.401 468 A HA 0.527 4.847 4.320 0.000 0.000 0.259 468 A C -1.114 176.353 177.584 -0.194 0.000 1.103 468 A CA 0.053 52.045 52.037 -0.075 0.000 0.789 468 A CB 0.115 19.096 19.000 -0.032 0.000 1.035 468 A HN 0.565 nan 8.150 nan 0.000 0.491 469 Y N 0.193 120.495 120.300 0.003 0.000 2.485 469 Y HA 0.512 5.062 4.550 0.001 0.000 0.345 469 Y C 0.393 176.453 175.900 0.266 0.000 0.998 469 Y CA -0.540 57.627 58.100 0.113 0.000 1.059 469 Y CB 2.384 40.829 38.460 -0.024 0.000 1.234 469 Y HN 0.741 nan 8.280 nan 0.000 0.461 470 V N 0.014 120.257 119.914 0.548 0.000 3.046 470 V HA 0.740 4.860 4.120 0.000 0.000 0.316 470 V C -1.037 175.296 176.094 0.397 0.000 1.104 470 V CA -1.377 61.181 62.300 0.431 0.000 1.006 470 V CB 2.062 33.968 31.823 0.138 0.000 1.058 470 V HN 0.713 nan 8.190 nan 0.000 0.440 471 R N 1.897 122.433 120.500 0.061 0.000 2.229 471 R HA 0.626 4.966 4.340 0.000 0.000 0.332 471 R C -0.593 175.615 176.300 -0.152 0.000 0.989 471 R CA -0.258 55.678 56.100 -0.273 0.000 0.842 471 R CB 0.815 30.802 30.300 -0.521 0.000 1.119 471 R HN 0.966 nan 8.270 nan 0.000 0.456 472 K N 3.208 123.549 120.400 -0.099 0.000 2.507 472 K HA 0.277 4.597 4.320 0.000 0.000 0.252 472 K C -1.115 175.460 176.600 -0.042 0.000 0.943 472 K CA -0.480 55.782 56.287 -0.040 0.000 0.808 472 K CB 1.111 33.653 32.500 0.070 0.000 1.142 472 K HN 0.553 nan 8.250 nan 0.000 0.426 473 D N 3.800 124.169 120.400 -0.052 0.000 2.708 473 D HA -0.171 4.469 4.640 0.000 0.000 0.236 473 D C 0.460 176.719 176.300 -0.068 0.000 1.146 473 D CA 2.072 56.046 54.000 -0.043 0.000 0.662 473 D CB -1.174 39.621 40.800 -0.008 0.000 1.059 473 D HN 1.166 nan 8.370 nan 0.000 0.428 474 G N -0.406 108.323 108.800 -0.119 0.000 2.198 474 G HA2 -0.293 3.668 3.960 0.000 0.000 0.257 474 G HA3 -0.293 3.668 3.960 0.000 0.000 0.257 474 G C 0.010 174.807 174.900 -0.173 0.000 1.042 474 G CA 0.707 45.719 45.100 -0.147 0.000 0.791 474 G HN 0.486 nan 8.290 nan 0.000 0.502 475 E N -1.961 118.111 120.200 -0.213 0.000 2.430 475 E HA 0.386 4.736 4.350 0.000 0.000 0.279 475 E C -1.006 175.471 176.600 -0.205 0.000 1.003 475 E CA -0.983 55.316 56.400 -0.169 0.000 0.801 475 E CB 1.261 30.950 29.700 -0.020 0.000 1.313 475 E HN 0.205 nan 8.360 nan 0.000 0.459 476 W N 1.563 122.891 121.300 0.047 0.000 2.332 476 W HA 0.374 5.035 4.660 0.001 0.000 0.306 476 W C -0.336 176.342 176.519 0.264 0.000 1.149 476 W CA -0.447 56.954 57.345 0.093 0.000 1.271 476 W CB 0.938 30.321 29.460 -0.129 0.000 1.243 476 W HN 0.045 nan 8.180 nan 0.000 0.459 477 V N 5.496 125.784 119.914 0.624 0.000 2.555 477 V HA 0.324 4.444 4.120 0.000 0.000 0.302 477 V C 0.217 176.584 176.094 0.454 0.000 1.038 477 V CA -1.382 61.216 62.300 0.497 0.000 0.887 477 V CB 1.314 33.377 31.823 0.400 0.000 0.991 477 V HN 0.327 nan 8.190 nan 0.000 0.434 478 L N 3.286 124.594 121.223 0.141 0.000 2.543 478 L HA -0.010 4.330 4.340 0.000 0.000 0.285 478 L C 1.461 178.366 176.870 0.058 0.000 1.236 478 L CA 0.052 54.766 54.840 -0.211 0.000 0.871 478 L CB 0.187 42.098 42.059 -0.246 0.000 1.121 478 L HN 0.640 nan 8.230 nan 0.000 0.501 479 L N 1.997 123.224 121.223 0.007 0.000 2.141 479 L HA -0.140 4.201 4.340 0.000 0.000 0.209 479 L C 2.354 179.306 176.870 0.137 0.000 1.094 479 L CA 1.580 56.512 54.840 0.154 0.000 0.763 479 L CB -0.419 41.675 42.059 0.060 0.000 0.908 479 L HN 0.760 nan 8.230 nan 0.000 0.437 480 S N -0.521 115.176 115.700 -0.004 0.000 2.372 480 S HA -0.263 4.207 4.470 0.000 0.000 0.227 480 S C 1.773 176.321 174.600 -0.088 0.000 1.044 480 S CA 1.955 60.130 58.200 -0.041 0.000 1.050 480 S CB -1.079 62.074 63.200 -0.079 0.000 0.901 480 S HN 0.777 nan 8.310 nan 0.000 0.447 481 T N -0.868 113.554 114.554 -0.221 0.000 3.139 481 T HA -0.003 4.347 4.350 0.000 0.000 0.267 481 T C 0.878 175.181 174.700 -0.661 0.000 1.164 481 T CA 0.897 62.704 62.100 -0.487 0.000 1.075 481 T CB -0.506 67.958 68.868 -0.674 0.000 0.904 481 T HN 0.433 nan 8.240 nan 0.000 0.540 482 F N -0.322 119.625 119.950 -0.005 0.000 2.767 482 F HA 0.519 5.046 4.527 0.000 0.000 0.323 482 F C 0.807 176.605 175.800 -0.003 0.000 1.091 482 F CA -0.966 57.034 58.000 0.000 0.000 1.192 482 F CB 0.169 39.173 39.000 0.007 0.000 1.056 482 F HN 0.058 nan 8.300 nan 0.000 0.571 483 L N 0.000 121.294 121.223 0.118 0.000 2.949 483 L HA 0.000 4.340 4.340 0.000 0.000 0.249 483 L CA 0.000 54.883 54.840 0.071 0.000 0.813 483 L CB 0.000 42.087 42.059 0.046 0.000 0.961 483 L HN 0.000 nan 8.230 nan 0.000 0.502