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 1jr0_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 P HA 0.354 nan 4.420 nan 0.000 0.272 2 P C 0.133 177.434 177.300 0.002 0.000 1.230 2 P CA -0.295 62.806 63.100 0.003 0.000 0.788 2 P CB 0.697 32.403 31.700 0.010 0.000 0.949 3 Q N 0.486 120.284 119.800 -0.003 0.000 2.408 3 Q HA 0.058 4.399 4.340 0.001 0.000 0.205 3 Q C 0.177 176.173 176.000 -0.006 0.000 0.919 3 Q CA 0.663 56.464 55.803 -0.004 0.000 0.932 3 Q CB 0.009 28.744 28.738 -0.006 0.000 1.058 3 Q HN 0.733 nan 8.270 nan 0.000 0.517 4 N N -2.054 116.641 118.700 -0.007 0.000 3.046 4 N HA 0.130 4.870 4.740 0.001 0.000 0.243 4 N C -0.036 175.465 175.510 -0.015 0.000 1.452 4 N CA -0.606 52.437 53.050 -0.012 0.000 0.882 4 N CB 0.193 38.671 38.487 -0.014 0.000 1.425 4 N HN -0.116 nan 8.380 nan 0.000 0.517 5 I N -0.398 120.158 120.570 -0.024 0.000 2.394 5 I HA -0.192 3.978 4.170 0.001 0.000 0.251 5 I C 0.977 177.071 176.117 -0.039 0.000 1.136 5 I CA 1.477 62.756 61.300 -0.035 0.000 1.425 5 I CB -0.076 37.896 38.000 -0.048 0.000 1.079 5 I HN 0.727 nan 8.210 nan 0.000 0.425 6 T N 0.555 115.088 114.554 -0.035 0.000 2.777 6 T HA -0.154 4.196 4.350 0.001 0.000 0.266 6 T C 1.424 176.108 174.700 -0.027 0.000 1.040 6 T CA 1.642 63.720 62.100 -0.036 0.000 1.141 6 T CB -0.271 68.577 68.868 -0.033 0.000 0.868 6 T HN 0.390 nan 8.240 nan 0.000 0.444 7 D N 0.970 121.358 120.400 -0.020 0.000 2.144 7 D HA -0.003 4.637 4.640 0.001 0.000 0.200 7 D C 2.046 178.345 176.300 -0.003 0.000 0.978 7 D CA 0.426 54.417 54.000 -0.016 0.000 0.833 7 D CB -0.474 40.317 40.800 -0.015 0.000 0.961 7 D HN 0.254 nan 8.370 nan 0.000 0.470 8 L N 0.130 121.360 121.223 0.012 0.000 2.012 8 L HA -0.208 4.132 4.340 0.001 0.000 0.210 8 L C 2.474 179.414 176.870 0.117 0.000 1.073 8 L CA 1.396 56.274 54.840 0.062 0.000 0.748 8 L CB -0.278 41.807 42.059 0.044 0.000 0.891 8 L HN 0.108 nan 8.230 nan 0.000 0.431 9 c N -0.037 118.581 118.600 0.030 0.000 2.413 9 c HA -0.140 4.430 4.570 0.001 0.000 0.277 9 c C 2.990 177.112 174.090 0.053 0.000 1.265 9 c CA 0.840 57.170 56.329 0.001 0.000 1.752 9 c CB -1.108 41.353 42.510 -0.082 0.000 1.998 9 c HN 0.690 nan 8.230 nan 0.000 0.489 10 A N -0.380 122.445 122.820 0.007 0.000 2.172 10 A HA -0.114 4.206 4.320 0.001 0.000 0.216 10 A C 1.878 179.418 177.584 -0.074 0.000 1.154 10 A CA 1.277 53.297 52.037 -0.029 0.000 0.701 10 A CB -0.550 18.428 19.000 -0.037 0.000 0.789 10 A HN 0.806 nan 8.150 nan 0.000 0.465 11 E N -1.710 118.439 120.200 -0.085 0.000 2.482 11 E HA 0.000 4.351 4.350 0.001 0.000 0.196 11 E C -0.778 175.480 176.600 -0.571 0.000 1.047 11 E CA 0.204 56.413 56.400 -0.319 0.000 0.869 11 E CB 0.025 29.477 29.700 -0.413 0.000 0.836 11 E HN 0.775 nan 8.360 nan 0.000 0.520 12 Y N -0.493 119.731 120.300 -0.126 0.000 2.468 12 Y HA 0.286 4.837 4.550 0.000 0.000 0.342 12 Y C 0.174 176.003 175.900 -0.118 0.000 1.021 12 Y CA -1.058 56.996 58.100 -0.077 0.000 1.079 12 Y CB 1.002 39.485 38.460 0.038 0.000 1.226 12 Y HN -0.090 nan 8.280 nan 0.000 0.460 13 H N 0.454 119.677 119.070 0.254 0.000 2.679 13 H HA 0.159 4.716 4.556 0.001 0.000 0.369 13 H C -0.064 175.414 175.328 0.250 0.000 1.178 13 H CA 0.340 56.501 56.048 0.188 0.000 1.419 13 H CB 0.219 30.067 29.762 0.142 0.000 1.458 13 H HN 0.695 nan 8.280 nan 0.000 0.605 14 N N -0.757 118.124 118.700 0.302 0.000 2.735 14 N HA -0.198 4.542 4.740 0.001 0.000 0.248 14 N C -0.973 174.653 175.510 0.194 0.000 1.083 14 N CA 0.796 53.991 53.050 0.242 0.000 0.703 14 N CB -0.894 37.770 38.487 0.296 0.000 1.005 14 N HN 0.725 nan 8.380 nan 0.000 0.550 15 T N -2.529 112.068 114.554 0.072 0.000 2.930 15 T HA 0.674 5.025 4.350 0.001 0.000 0.290 15 T C -0.572 174.085 174.700 -0.072 0.000 1.052 15 T CA -0.884 61.166 62.100 -0.083 0.000 1.017 15 T CB 2.794 71.537 68.868 -0.209 0.000 1.137 15 T HN 0.280 nan 8.240 nan 0.000 0.511 16 Q N 0.604 120.340 119.800 -0.106 0.000 2.534 16 Q HA 0.557 4.898 4.340 0.001 0.000 0.290 16 Q C -1.656 174.283 176.000 -0.102 0.000 0.991 16 Q CA -1.233 54.507 55.803 -0.105 0.000 0.783 16 Q CB 1.599 30.259 28.738 -0.130 0.000 1.470 16 Q HN 0.566 nan 8.270 nan 0.000 0.406 17 I N 2.340 122.839 120.570 -0.119 0.000 2.331 17 I HA 0.302 4.472 4.170 0.001 0.000 0.292 17 I C -0.192 175.834 176.117 -0.152 0.000 0.998 17 I CA -0.339 60.903 61.300 -0.096 0.000 1.267 17 I CB 0.826 38.778 38.000 -0.081 0.000 1.386 17 I HN 0.614 nan 8.210 nan 0.000 0.476 18 H N 4.666 123.701 119.070 -0.057 0.000 2.476 18 H HA 0.306 4.863 4.556 0.001 0.000 0.328 18 H C -0.399 174.857 175.328 -0.121 0.000 1.073 18 H CA -0.355 55.664 56.048 -0.048 0.000 1.229 18 H CB 1.577 31.334 29.762 -0.009 0.000 1.432 18 H HN 0.401 nan 8.280 nan 0.000 0.477 19 T N 5.694 120.249 114.554 0.000 0.000 2.781 19 T HA 0.112 4.462 4.350 0.001 0.000 0.305 19 T C 1.238 175.889 174.700 -0.082 0.000 1.001 19 T CA -0.595 61.474 62.100 -0.051 0.000 0.950 19 T CB 0.745 69.589 68.868 -0.040 0.000 0.955 19 T HN 0.268 nan 8.240 nan 0.000 0.471 20 L N 2.089 123.212 121.223 -0.166 0.000 2.269 20 L HA 0.261 4.602 4.340 0.001 0.000 0.200 20 L C 1.207 178.008 176.870 -0.115 0.000 1.069 20 L CA 0.701 55.391 54.840 -0.250 0.000 0.804 20 L CB -1.120 40.559 42.059 -0.632 0.000 0.987 20 L HN 0.654 nan 8.230 nan 0.000 0.468 21 N N 2.022 120.679 118.700 -0.072 0.000 2.699 21 N HA -0.220 4.520 4.740 0.001 0.000 0.256 21 N C -0.341 175.189 175.510 0.032 0.000 0.993 21 N CA 1.003 54.047 53.050 -0.011 0.000 0.759 21 N CB -0.814 37.669 38.487 -0.007 0.000 0.906 21 N HN 0.441 nan 8.380 nan 0.000 0.541 22 D N -0.398 120.049 120.400 0.078 0.000 2.654 22 D HA 0.225 4.866 4.640 0.001 0.000 0.231 22 D C -0.617 175.867 176.300 0.307 0.000 1.239 22 D CA -0.679 53.429 54.000 0.180 0.000 0.790 22 D CB 1.173 42.110 40.800 0.228 0.000 1.480 22 D HN 0.201 nan 8.370 nan 0.000 0.442 23 K N 1.247 121.798 120.400 0.251 0.000 2.219 23 K HA 0.390 4.711 4.320 0.001 0.000 0.258 23 K C 0.139 176.902 176.600 0.272 0.000 1.008 23 K CA -0.451 55.969 56.287 0.222 0.000 0.928 23 K CB 0.709 33.273 32.500 0.105 0.000 0.983 23 K HN 0.367 nan 8.250 nan 0.000 0.484 24 I N 2.478 123.116 120.570 0.113 0.000 2.556 24 I HA -0.043 4.128 4.170 0.001 0.000 0.284 24 I C 0.831 177.016 176.117 0.114 0.000 1.114 24 I CA -0.162 61.049 61.300 -0.147 0.000 1.418 24 I CB 0.281 38.265 38.000 -0.026 0.000 1.394 24 I HN 0.693 nan 8.210 nan 0.000 0.552 25 F N 5.242 125.131 119.950 -0.103 0.000 2.270 25 F HA 0.013 4.540 4.527 0.001 0.000 0.295 25 F C 1.241 177.105 175.800 0.106 0.000 1.087 25 F CA 0.522 58.553 58.000 0.051 0.000 1.365 25 F CB 0.370 39.380 39.000 0.017 0.000 1.056 25 F HN 0.527 nan 8.300 nan 0.000 0.506 26 S N -1.374 114.342 115.700 0.026 0.000 2.541 26 S HA 0.407 4.878 4.470 0.001 0.000 0.271 26 S C -1.645 172.761 174.600 -0.323 0.000 1.133 26 S CA -0.587 57.483 58.200 -0.216 0.000 0.876 26 S CB 1.548 64.703 63.200 -0.074 0.000 1.105 26 S HN 0.206 nan 8.310 nan 0.000 0.470 27 Y N 1.356 121.231 120.300 -0.709 0.000 2.361 27 Y HA 0.648 5.199 4.550 0.001 0.000 0.337 27 Y C -0.904 174.797 175.900 -0.332 0.000 0.965 27 Y CA -0.106 57.669 58.100 -0.541 0.000 1.091 27 Y CB 2.126 40.139 38.460 -0.745 0.000 1.182 27 Y HN 0.887 nan 8.280 nan 0.000 0.450 28 T N 6.470 120.553 114.554 -0.786 0.000 2.861 28 T HA 0.425 4.776 4.350 0.001 0.000 0.287 28 T C -1.380 172.907 174.700 -0.688 0.000 1.003 28 T CA -0.854 60.917 62.100 -0.548 0.000 0.977 28 T CB 1.495 70.182 68.868 -0.302 0.000 0.996 28 T HN 0.723 nan 8.240 nan 0.000 0.448 29 E N 0.975 120.943 120.200 -0.387 0.000 2.356 29 E HA 0.667 5.017 4.350 0.001 0.000 0.275 29 E C -1.456 175.081 176.600 -0.104 0.000 0.904 29 E CA -0.823 55.433 56.400 -0.239 0.000 0.757 29 E CB 2.067 31.691 29.700 -0.127 0.000 1.232 29 E HN 0.452 nan 8.360 nan 0.000 0.442 30 S N 2.466 118.123 115.700 -0.073 0.000 2.521 30 S HA 0.382 4.852 4.470 0.001 0.000 0.295 30 S C 0.007 174.594 174.600 -0.021 0.000 1.098 30 S CA -0.786 57.388 58.200 -0.043 0.000 0.999 30 S CB 1.006 64.177 63.200 -0.047 0.000 1.034 30 S HN 0.612 nan 8.310 nan 0.000 0.483 31 L N 2.991 124.207 121.223 -0.012 0.000 2.693 31 L HA 0.713 5.054 4.340 0.001 0.000 0.235 31 L C 0.817 177.684 176.870 -0.006 0.000 1.127 31 L CA -0.162 54.675 54.840 -0.005 0.000 0.914 31 L CB -0.580 41.479 42.059 0.000 0.000 1.193 31 L HN 0.572 nan 8.230 nan 0.000 0.502 32 A N 1.031 123.845 122.820 -0.010 0.000 2.498 32 A HA 0.520 4.840 4.320 0.001 0.000 0.239 32 A C 0.999 178.580 177.584 -0.006 0.000 1.068 32 A CA 0.254 52.286 52.037 -0.009 0.000 0.766 32 A CB -0.423 18.569 19.000 -0.012 0.000 1.003 32 A HN 0.447 nan 8.150 nan 0.000 0.497 33 G N 0.858 109.655 108.800 -0.004 0.000 2.340 33 G HA2 0.383 4.343 3.960 0.001 0.000 0.245 33 G HA3 0.383 4.343 3.960 0.001 0.000 0.245 33 G C 0.545 175.443 174.900 -0.002 0.000 1.294 33 G CA 0.243 45.342 45.100 -0.002 0.000 0.896 33 G HN 1.001 nan 8.290 nan 0.000 0.522 34 K N 0.341 120.741 120.400 0.000 0.000 3.500 34 K HA -0.156 4.164 4.320 0.001 0.000 0.313 34 K C 0.582 177.183 176.600 0.001 0.000 1.338 34 K CA 1.146 57.434 56.287 0.002 0.000 0.963 34 K CB -0.602 31.899 32.500 0.000 0.000 1.267 34 K HN 0.499 nan 8.250 nan 0.000 0.448 35 R N 1.059 121.558 120.500 -0.002 0.000 2.734 35 R HA 0.107 4.447 4.340 0.001 0.000 0.395 35 R C -0.980 175.315 176.300 -0.009 0.000 1.096 35 R CA -0.200 55.897 56.100 -0.006 0.000 1.071 35 R CB 0.574 30.867 30.300 -0.012 0.000 1.348 35 R HN 0.167 nan 8.270 nan 0.000 0.600 36 E N 2.563 122.761 120.200 -0.003 0.000 1.865 36 E HA 0.187 4.538 4.350 0.001 0.000 0.269 36 E C 0.555 177.153 176.600 -0.003 0.000 1.177 36 E CA 0.151 56.549 56.400 -0.004 0.000 0.932 36 E CB 0.346 30.046 29.700 0.001 0.000 1.066 36 E HN 0.302 nan 8.360 nan 0.000 0.405 37 M N -0.588 119.003 119.600 -0.015 0.000 2.813 37 M HA 0.867 5.347 4.480 0.001 0.000 0.270 37 M C -1.506 174.761 176.300 -0.054 0.000 1.267 37 M CA -1.296 53.994 55.300 -0.017 0.000 0.822 37 M CB 1.853 34.447 32.600 -0.009 0.000 1.671 37 M HN 0.158 nan 8.290 nan 0.000 0.468 38 A N 1.362 124.147 122.820 -0.059 0.000 2.374 38 A HA 0.939 5.260 4.320 0.001 0.000 0.317 38 A C -1.275 176.232 177.584 -0.129 0.000 1.094 38 A CA -0.814 51.125 52.037 -0.164 0.000 0.765 38 A CB 1.398 20.322 19.000 -0.126 0.000 1.268 38 A HN 0.826 nan 8.150 nan 0.000 0.438 39 I N 2.308 122.741 120.570 -0.229 0.000 2.533 39 I HA 0.475 4.645 4.170 0.001 0.000 0.290 39 I C -0.598 175.417 176.117 -0.169 0.000 1.056 39 I CA -0.485 60.734 61.300 -0.135 0.000 1.057 39 I CB 1.900 39.827 38.000 -0.121 0.000 1.240 39 I HN 0.722 nan 8.210 nan 0.000 0.423 40 I N 2.269 122.823 120.570 -0.028 0.000 2.740 40 I HA 0.853 5.023 4.170 0.001 0.000 0.303 40 I C -0.271 175.850 176.117 0.007 0.000 1.044 40 I CA -0.392 60.888 61.300 -0.032 0.000 1.064 40 I CB 2.377 40.391 38.000 0.023 0.000 1.249 40 I HN 0.591 nan 8.210 nan 0.000 0.433 41 T N 0.401 114.914 114.554 -0.069 0.000 2.901 41 T HA 0.695 5.046 4.350 0.001 0.000 0.293 41 T C -0.902 173.691 174.700 -0.179 0.000 1.084 41 T CA -0.539 61.559 62.100 -0.004 0.000 1.008 41 T CB 1.676 70.573 68.868 0.049 0.000 1.170 41 T HN 0.459 nan 8.240 nan 0.000 0.509 42 F N 0.591 120.645 119.950 0.173 0.000 2.541 42 F HA 0.625 5.152 4.527 0.000 0.000 0.331 42 F C 1.664 177.446 175.800 -0.029 0.000 1.057 42 F CA -1.306 56.791 58.000 0.163 0.000 0.975 42 F CB 1.748 40.842 39.000 0.158 0.000 1.246 42 F HN 0.673 nan 8.300 nan 0.000 0.484 43 K N 1.548 122.007 120.400 0.099 0.000 2.113 43 K HA -0.233 4.087 4.320 0.001 0.000 0.208 43 K C 1.456 177.931 176.600 -0.209 0.000 1.047 43 K CA 2.148 58.271 56.287 -0.275 0.000 0.928 43 K CB -0.361 32.124 32.500 -0.025 0.000 0.716 43 K HN 0.642 nan 8.250 nan 0.000 0.446 44 N N -0.838 117.848 118.700 -0.024 0.000 2.521 44 N HA 0.004 4.744 4.740 0.001 0.000 0.188 44 N C 1.102 176.583 175.510 -0.047 0.000 1.146 44 N CA 1.208 54.241 53.050 -0.028 0.000 0.893 44 N CB 0.108 38.610 38.487 0.025 0.000 0.975 44 N HN 0.381 nan 8.380 nan 0.000 0.451 45 G N -1.208 107.555 108.800 -0.061 0.000 2.213 45 G HA2 -0.176 3.784 3.960 0.001 0.000 0.226 45 G HA3 -0.176 3.784 3.960 0.001 0.000 0.226 45 G C 0.232 175.096 174.900 -0.061 0.000 0.992 45 G CA 0.130 45.184 45.100 -0.077 0.000 0.632 45 G HN 0.796 nan 8.290 nan 0.000 0.511 46 A N 0.591 123.408 122.820 -0.004 0.000 2.546 46 A HA 0.566 4.886 4.320 0.001 0.000 0.243 46 A C 0.588 178.040 177.584 -0.219 0.000 1.063 46 A CA 1.666 53.623 52.037 -0.134 0.000 0.757 46 A CB 0.183 19.200 19.000 0.030 0.000 0.991 46 A HN 0.883 nan 8.150 nan 0.000 0.503 47 T N 2.575 116.749 114.554 -0.634 0.000 2.824 47 T HA 0.667 5.017 4.350 0.001 0.000 0.282 47 T C -0.938 173.216 174.700 -0.909 0.000 0.993 47 T CA 0.044 61.843 62.100 -0.501 0.000 0.967 47 T CB 0.548 69.244 68.868 -0.286 0.000 0.960 47 T HN 0.391 nan 8.240 nan 0.000 0.441 48 F N 1.516 121.478 119.950 0.021 0.000 2.599 48 F HA 0.554 5.081 4.527 0.001 0.000 0.311 48 F C 0.058 175.882 175.800 0.040 0.000 1.076 48 F CA -1.153 56.874 58.000 0.045 0.000 0.937 48 F CB 2.049 41.102 39.000 0.088 0.000 1.282 48 F HN 0.479 nan 8.300 nan 0.000 0.460 49 Q N 0.287 120.232 119.800 0.241 0.000 2.348 49 Q HA 0.813 5.153 4.340 0.001 0.000 0.271 49 Q C -1.838 174.266 176.000 0.174 0.000 1.067 49 Q CA -1.142 54.751 55.803 0.150 0.000 0.839 49 Q CB 2.489 31.289 28.738 0.103 0.000 1.354 49 Q HN 0.438 nan 8.270 nan 0.000 0.447 50 V N 2.248 122.232 119.914 0.116 0.000 2.348 50 V HA 0.164 4.285 4.120 0.001 0.000 0.270 50 V C 0.056 176.206 176.094 0.093 0.000 1.037 50 V CA -0.476 61.892 62.300 0.114 0.000 0.872 50 V CB 0.688 32.562 31.823 0.086 0.000 1.002 50 V HN 0.776 nan 8.190 nan 0.000 0.464 51 E N 2.630 122.907 120.200 0.128 0.000 2.418 51 E HA 0.155 4.505 4.350 0.001 0.000 0.261 51 E C -0.313 176.338 176.600 0.086 0.000 1.070 51 E CA -0.383 56.090 56.400 0.122 0.000 0.931 51 E CB 1.092 30.904 29.700 0.187 0.000 0.954 51 E HN 0.484 nan 8.360 nan 0.000 0.439 52 V N 4.557 124.517 119.914 0.076 0.000 2.617 52 V HA -0.014 4.106 4.120 0.001 0.000 0.304 52 V C -1.959 174.195 176.094 0.100 0.000 1.040 52 V CA -1.001 61.333 62.300 0.056 0.000 1.149 52 V CB -0.019 31.828 31.823 0.041 0.000 0.914 52 V HN 0.612 nan 8.190 nan 0.000 0.487 53 P HA 0.387 nan 4.420 nan 0.000 0.266 53 P C 0.179 177.572 177.300 0.156 0.000 1.195 53 P CA 0.471 63.611 63.100 0.065 0.000 0.768 53 P CB 0.660 32.348 31.700 -0.021 0.000 0.838 54 G N -0.119 108.835 108.800 0.256 0.000 2.600 54 G HA2 0.355 4.315 3.960 0.001 0.000 0.293 54 G HA3 0.355 4.315 3.960 0.001 0.000 0.293 54 G C 0.519 175.443 174.900 0.040 0.000 1.408 54 G CA -0.201 44.958 45.100 0.099 0.000 0.782 54 G HN 0.333 nan 8.290 nan 0.000 0.482 55 S N -0.496 115.187 115.700 -0.028 0.000 2.515 55 S HA -0.131 4.339 4.470 0.001 0.000 0.231 55 S C 1.840 176.384 174.600 -0.094 0.000 0.987 55 S CA 1.567 59.744 58.200 -0.039 0.000 0.936 55 S CB -0.047 63.132 63.200 -0.036 0.000 0.766 55 S HN 0.744 nan 8.310 nan 0.000 0.528 56 Q N 1.153 120.826 119.800 -0.212 0.000 2.435 56 Q HA -0.002 4.339 4.340 0.001 0.000 0.207 56 Q C -0.382 175.409 176.000 -0.347 0.000 0.956 56 Q CA 0.783 56.398 55.803 -0.312 0.000 0.917 56 Q CB -0.731 27.737 28.738 -0.450 0.000 0.997 56 Q HN 0.752 nan 8.270 nan 0.000 0.497 57 H N 1.261 120.285 119.070 -0.077 0.000 2.487 57 H HA 0.446 5.003 4.556 0.001 0.000 0.333 57 H C 0.327 175.643 175.328 -0.020 0.000 1.114 57 H CA -0.728 55.287 56.048 -0.055 0.000 1.310 57 H CB 1.287 31.023 29.762 -0.043 0.000 1.462 57 H HN 0.258 nan 8.280 nan 0.000 0.516 58 I N -1.039 119.606 120.570 0.126 0.000 2.797 58 I HA 0.224 4.394 4.170 0.001 0.000 0.310 58 I C 0.302 176.466 176.117 0.078 0.000 0.990 58 I CA -0.806 60.544 61.300 0.082 0.000 1.228 58 I CB 1.203 39.247 38.000 0.073 0.000 1.406 58 I HN 0.466 nan 8.210 nan 0.000 0.534 59 D N 1.696 122.128 120.400 0.054 0.000 2.123 59 D HA -0.178 4.462 4.640 0.001 0.000 0.196 59 D C 2.306 178.628 176.300 0.037 0.000 0.992 59 D CA 2.083 56.107 54.000 0.040 0.000 0.833 59 D CB -0.211 40.608 40.800 0.031 0.000 0.954 59 D HN 0.788 nan 8.370 nan 0.000 0.455 60 S N 0.157 115.884 115.700 0.045 0.000 2.469 60 S HA -0.175 4.295 4.470 0.001 0.000 0.238 60 S C 1.724 176.349 174.600 0.043 0.000 0.998 60 S CA 0.739 58.965 58.200 0.043 0.000 0.957 60 S CB -0.350 62.881 63.200 0.052 0.000 0.764 60 S HN 0.332 nan 8.310 nan 0.000 0.514 61 Q N 0.773 120.602 119.800 0.049 0.000 2.389 61 Q HA 0.125 4.465 4.340 0.001 0.000 0.204 61 Q C 1.933 177.918 176.000 -0.025 0.000 0.944 61 Q CA 0.515 56.336 55.803 0.030 0.000 0.908 61 Q CB -0.083 28.693 28.738 0.062 0.000 1.002 61 Q HN 0.618 nan 8.270 nan 0.000 0.493 62 K N 1.101 121.490 120.400 -0.019 0.000 2.032 62 K HA -0.156 4.165 4.320 0.001 0.000 0.209 62 K C 1.894 178.476 176.600 -0.030 0.000 1.048 62 K CA 1.206 57.468 56.287 -0.041 0.000 0.927 62 K CB -0.010 32.481 32.500 -0.016 0.000 0.712 62 K HN 0.047 nan 8.250 nan 0.000 0.441 63 K N 0.351 120.746 120.400 -0.009 0.000 2.148 63 K HA -0.074 4.247 4.320 0.001 0.000 0.204 63 K C 2.154 178.753 176.600 -0.002 0.000 1.050 63 K CA 1.070 57.355 56.287 -0.003 0.000 0.942 63 K CB -0.058 32.446 32.500 0.005 0.000 0.724 63 K HN 0.145 nan 8.250 nan 0.000 0.446 64 A N 1.188 124.007 122.820 -0.000 0.000 1.930 64 A HA -0.103 4.217 4.320 0.001 0.000 0.217 64 A C 2.036 179.620 177.584 -0.001 0.000 1.175 64 A CA 1.061 53.102 52.037 0.007 0.000 0.627 64 A CB -0.439 18.574 19.000 0.021 0.000 0.815 64 A HN 0.154 nan 8.150 nan 0.000 0.443 65 I N -0.218 120.333 120.570 -0.031 0.000 2.179 65 I HA -0.219 3.951 4.170 0.001 0.000 0.242 65 I C 2.389 178.499 176.117 -0.012 0.000 1.088 65 I CA 1.245 62.518 61.300 -0.044 0.000 1.357 65 I CB -0.258 37.660 38.000 -0.136 0.000 1.051 65 I HN 0.263 nan 8.210 nan 0.000 0.409 66 E N 0.486 120.679 120.200 -0.012 0.000 2.106 66 E HA -0.234 4.117 4.350 0.001 0.000 0.192 66 E C 2.146 178.756 176.600 0.016 0.000 0.984 66 E CA 0.943 57.346 56.400 0.005 0.000 0.806 66 E CB -0.428 29.273 29.700 0.002 0.000 0.750 66 E HN 0.438 nan 8.360 nan 0.000 0.458 67 R N 0.237 120.745 120.500 0.012 0.000 2.096 67 R HA -0.129 4.212 4.340 0.001 0.000 0.235 67 R C 2.291 178.606 176.300 0.024 0.000 1.127 67 R CA 1.529 57.638 56.100 0.016 0.000 0.968 67 R CB -0.172 30.136 30.300 0.013 0.000 0.861 67 R HN 0.066 nan 8.270 nan 0.000 0.440 68 M N 1.232 120.850 119.600 0.030 0.000 2.117 68 M HA -0.130 4.350 4.480 0.001 0.000 0.262 68 M C 1.625 177.966 176.300 0.068 0.000 1.065 68 M CA 1.849 57.175 55.300 0.045 0.000 1.114 68 M CB -0.005 32.624 32.600 0.049 0.000 1.361 68 M HN 0.006 nan 8.290 nan 0.000 0.408 69 K N -0.161 120.285 120.400 0.076 0.000 2.097 69 K HA -0.157 4.164 4.320 0.001 0.000 0.206 69 K C 1.595 178.252 176.600 0.095 0.000 1.049 69 K CA 1.500 57.862 56.287 0.125 0.000 0.933 69 K CB -0.378 32.192 32.500 0.116 0.000 0.717 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.211 120.638 120.400 0.046 0.000 2.097 70 D HA -0.126 4.514 4.640 0.001 0.000 0.195 70 D C 1.877 178.171 176.300 -0.010 0.000 0.989 70 D CA 1.376 55.381 54.000 0.008 0.000 0.827 70 D CB -0.496 40.307 40.800 0.005 0.000 0.966 70 D HN 0.115 nan 8.370 nan 0.000 0.456 71 T N 1.153 115.714 114.554 0.012 0.000 2.746 71 T HA -0.064 4.287 4.350 0.001 0.000 0.267 71 T C 2.199 176.905 174.700 0.011 0.000 1.039 71 T CA 0.569 62.675 62.100 0.010 0.000 1.142 71 T CB -0.264 68.618 68.868 0.023 0.000 0.866 71 T HN 0.120 nan 8.240 nan 0.000 0.444 72 L N 0.484 121.734 121.223 0.046 0.000 2.083 72 L HA -0.057 4.283 4.340 0.001 0.000 0.209 72 L C 2.850 179.671 176.870 -0.082 0.000 1.083 72 L CA 1.298 56.186 54.840 0.080 0.000 0.752 72 L CB -0.513 41.684 42.059 0.232 0.000 0.899 72 L HN 0.182 nan 8.230 nan 0.000 0.433 73 R N 0.761 121.081 120.500 -0.299 0.000 2.073 73 R HA -0.183 4.157 4.340 0.001 0.000 0.234 73 R C 2.347 178.493 176.300 -0.258 0.000 1.134 73 R CA 1.620 57.323 56.100 -0.662 0.000 0.952 73 R CB -0.242 29.703 30.300 -0.592 0.000 0.850 73 R HN 0.324 nan 8.270 nan 0.000 0.433 74 I N 0.486 120.972 120.570 -0.139 0.000 2.439 74 I HA -0.125 4.046 4.170 0.001 0.000 0.251 74 I C 2.120 178.203 176.117 -0.057 0.000 1.139 74 I CA 1.145 62.395 61.300 -0.083 0.000 1.438 74 I CB -0.135 37.831 38.000 -0.057 0.000 1.085 74 I HN 0.337 nan 8.210 nan 0.000 0.427 75 A N 0.477 123.281 122.820 -0.027 0.000 1.883 75 A HA -0.328 3.993 4.320 0.001 0.000 0.217 75 A C 2.235 179.818 177.584 -0.002 0.000 1.186 75 A CA 2.000 54.039 52.037 0.002 0.000 0.624 75 A CB -1.274 17.752 19.000 0.043 0.000 0.822 75 A HN 0.642 nan 8.150 nan 0.000 0.444 76 Y N 0.572 120.812 120.300 -0.100 0.000 2.097 76 Y HA -0.197 4.354 4.550 0.001 0.000 0.282 76 Y C 1.942 177.785 175.900 -0.096 0.000 1.152 76 Y CA 2.059 60.100 58.100 -0.099 0.000 1.136 76 Y CB -0.400 37.982 38.460 -0.130 0.000 0.975 76 Y HN 0.209 nan 8.280 nan 0.000 0.498 77 L N -0.415 120.668 121.223 -0.234 0.000 2.141 77 L HA -0.151 4.189 4.340 0.001 0.000 0.209 77 L C 2.283 179.011 176.870 -0.237 0.000 1.094 77 L CA 1.769 56.442 54.840 -0.277 0.000 0.763 77 L CB -0.807 41.185 42.059 -0.111 0.000 0.908 77 L HN 0.406 nan 8.230 nan 0.000 0.437 78 T N -4.531 109.924 114.554 -0.166 0.000 3.107 78 T HA 0.057 4.408 4.350 0.001 0.000 0.249 78 T C 0.660 175.289 174.700 -0.119 0.000 1.096 78 T CA -0.126 61.904 62.100 -0.118 0.000 1.012 78 T CB -0.038 68.787 68.868 -0.071 0.000 0.977 78 T HN 0.382 nan 8.240 nan 0.000 0.527 79 E N 0.322 120.424 120.200 -0.163 0.000 2.586 79 E HA -0.178 4.172 4.350 0.001 0.000 0.259 79 E C 0.245 176.824 176.600 -0.036 0.000 1.107 79 E CA 0.068 56.399 56.400 -0.114 0.000 0.754 79 E CB -2.141 27.496 29.700 -0.106 0.000 1.335 79 E HN 0.844 nan 8.360 nan 0.000 0.411 80 A N 1.615 124.422 122.820 -0.023 0.000 2.488 80 A HA 0.167 4.488 4.320 0.001 0.000 0.249 80 A C 0.515 178.129 177.584 0.050 0.000 1.083 80 A CA 0.237 52.280 52.037 0.010 0.000 0.768 80 A CB 0.434 19.440 19.000 0.010 0.000 1.017 80 A HN 0.249 nan 8.150 nan 0.000 0.496 81 K N 2.862 123.293 120.400 0.052 0.000 2.379 81 K HA 0.336 4.656 4.320 0.001 0.000 0.284 81 K C -0.771 175.880 176.600 0.084 0.000 1.044 81 K CA -0.297 56.038 56.287 0.080 0.000 0.974 81 K CB 0.374 32.907 32.500 0.055 0.000 0.962 81 K HN 0.402 nan 8.250 nan 0.000 0.474 82 V N 5.225 125.220 119.914 0.135 0.000 2.461 82 V HA 0.015 4.135 4.120 0.001 0.000 0.275 82 V C 1.345 177.453 176.094 0.023 0.000 1.047 82 V CA -0.160 62.203 62.300 0.105 0.000 0.955 82 V CB 1.101 33.055 31.823 0.220 0.000 0.988 82 V HN 0.995 nan 8.190 nan 0.000 0.471 83 E N 4.632 124.829 120.200 -0.004 0.000 2.011 83 E HA 0.041 4.391 4.350 0.001 0.000 0.191 83 E C 0.308 176.868 176.600 -0.068 0.000 0.980 83 E CA 0.806 57.188 56.400 -0.029 0.000 0.814 83 E CB 0.395 30.083 29.700 -0.020 0.000 0.775 83 E HN 0.644 nan 8.360 nan 0.000 0.454 84 K N 0.053 120.410 120.400 -0.072 0.000 2.435 84 K HA 0.501 4.821 4.320 0.001 0.000 0.251 84 K C -1.165 175.362 176.600 -0.121 0.000 0.954 84 K CA -0.576 55.654 56.287 -0.095 0.000 0.820 84 K CB 2.305 34.763 32.500 -0.069 0.000 1.292 84 K HN 0.036 nan 8.250 nan 0.000 0.436 85 L N 1.307 122.432 121.223 -0.164 0.000 2.341 85 L HA 0.459 4.799 4.340 0.001 0.000 0.278 85 L C -0.667 176.125 176.870 -0.130 0.000 1.005 85 L CA -1.044 53.675 54.840 -0.202 0.000 0.818 85 L CB 1.883 43.678 42.059 -0.439 0.000 1.259 85 L HN 0.677 nan 8.230 nan 0.000 0.418 86 c N 5.153 123.661 118.600 -0.153 0.000 2.347 86 c HA 0.742 5.313 4.570 0.001 0.000 0.353 86 c C 0.171 174.116 174.090 -0.241 0.000 1.273 86 c CA -0.418 55.798 56.329 -0.187 0.000 1.861 86 c CB -0.058 42.307 42.510 -0.242 0.000 2.420 86 c HN 0.620 nan 8.230 nan 0.000 0.542 87 V N 4.837 124.645 119.914 -0.176 0.000 2.962 87 V HA 0.690 4.810 4.120 0.001 0.000 0.313 87 V C -0.824 175.149 176.094 -0.203 0.000 1.099 87 V CA -0.905 61.336 62.300 -0.097 0.000 0.971 87 V CB 1.673 33.638 31.823 0.237 0.000 1.028 87 V HN 0.923 nan 8.190 nan 0.000 0.430 88 W N 3.503 124.817 121.300 0.024 0.000 2.311 88 W HA 0.338 4.999 4.660 0.000 0.000 0.310 88 W C 0.503 176.960 176.519 -0.103 0.000 1.274 88 W CA -0.063 57.272 57.345 -0.017 0.000 1.215 88 W CB 1.314 30.779 29.460 0.009 0.000 1.227 88 W HN 1.017 nan 8.180 nan 0.000 0.523 89 N N 1.174 119.873 118.700 -0.001 0.000 2.230 89 N HA -0.138 4.602 4.740 0.001 0.000 0.202 89 N C 0.323 175.820 175.510 -0.021 0.000 1.119 89 N CA 0.024 52.875 53.050 -0.333 0.000 0.851 89 N CB -0.488 37.755 38.487 -0.407 0.000 0.990 89 N HN 0.267 nan 8.380 nan 0.000 0.497 90 N N 0.317 119.073 118.700 0.094 0.000 2.276 90 N HA 0.045 4.785 4.740 0.001 0.000 0.212 90 N C -0.575 174.992 175.510 0.096 0.000 1.127 90 N CA 0.024 53.128 53.050 0.091 0.000 0.834 90 N CB 0.312 38.844 38.487 0.075 0.000 1.014 90 N HN -0.000 nan 8.380 nan 0.000 0.491 91 K N -0.103 120.386 120.400 0.149 0.000 2.435 91 K HA 0.460 4.780 4.320 0.001 0.000 0.251 91 K C -0.935 175.793 176.600 0.215 0.000 0.954 91 K CA -0.395 55.981 56.287 0.149 0.000 0.820 91 K CB 2.007 34.593 32.500 0.145 0.000 1.292 91 K HN -0.076 nan 8.250 nan 0.000 0.436 92 T N 2.826 117.460 114.554 0.134 0.000 2.840 92 T HA 0.416 4.767 4.350 0.001 0.000 0.287 92 T C -2.402 172.326 174.700 0.046 0.000 0.991 92 T CA -1.324 60.831 62.100 0.091 0.000 0.964 92 T CB 1.593 70.489 68.868 0.047 0.000 0.954 92 T HN 0.248 nan 8.240 nan 0.000 0.438 93 P HA 0.193 nan 4.420 nan 0.000 0.270 93 P C -0.125 177.269 177.300 0.158 0.000 1.223 93 P CA -0.440 62.651 63.100 -0.016 0.000 0.785 93 P CB 0.318 31.979 31.700 -0.065 0.000 0.923 94 H N -0.259 118.846 119.070 0.058 0.000 3.038 94 H HA 0.241 4.797 4.556 0.001 0.000 0.338 94 H C 0.396 175.904 175.328 0.301 0.000 1.041 94 H CA -0.106 56.071 56.048 0.215 0.000 1.394 94 H CB -0.273 29.670 29.762 0.302 0.000 1.357 94 H HN 0.393 nan 8.280 nan 0.000 0.600 95 A N 4.743 127.831 122.820 0.447 0.000 2.274 95 A HA 0.383 4.703 4.320 0.001 0.000 0.309 95 A C 0.353 178.191 177.584 0.422 0.000 1.226 95 A CA -0.705 51.585 52.037 0.422 0.000 0.853 95 A CB 0.032 19.287 19.000 0.426 0.000 1.146 95 A HN 0.687 nan 8.150 nan 0.000 0.518 96 I N 2.552 123.304 120.570 0.304 0.000 2.533 96 I HA 0.137 4.307 4.170 0.001 0.000 0.284 96 I C 1.322 177.516 176.117 0.129 0.000 1.109 96 I CA 0.188 61.572 61.300 0.141 0.000 1.412 96 I CB 1.381 39.440 38.000 0.098 0.000 1.396 96 I HN 0.795 nan 8.210 nan 0.000 0.543 97 A N 5.456 128.148 122.820 -0.212 0.000 1.993 97 A HA 0.699 5.020 4.320 0.001 0.000 0.207 97 A C 0.818 178.254 177.584 -0.246 0.000 1.224 97 A CA 0.723 52.489 52.037 -0.451 0.000 0.749 97 A CB 0.289 18.505 19.000 -1.306 0.000 0.884 97 A HN 0.754 nan 8.150 nan 0.000 0.467 98 A N -1.070 121.626 122.820 -0.207 0.000 2.612 98 A HA 0.688 5.009 4.320 0.001 0.000 0.293 98 A C -1.338 176.185 177.584 -0.100 0.000 1.075 98 A CA -0.265 51.696 52.037 -0.127 0.000 0.680 98 A CB 0.718 19.637 19.000 -0.135 0.000 1.279 98 A HN 0.671 nan 8.150 nan 0.000 0.411 99 I N 0.948 121.482 120.570 -0.060 0.000 2.647 99 I HA 0.694 4.865 4.170 0.001 0.000 0.295 99 I C -0.313 175.784 176.117 -0.033 0.000 1.078 99 I CA -0.317 60.955 61.300 -0.047 0.000 1.048 99 I CB 2.271 40.263 38.000 -0.013 0.000 1.239 99 I HN 0.881 nan 8.210 nan 0.000 0.421 100 S N 7.197 122.878 115.700 -0.033 0.000 2.500 100 S HA 0.734 5.205 4.470 0.001 0.000 0.301 100 S C -0.859 173.736 174.600 -0.007 0.000 1.092 100 S CA -0.874 57.314 58.200 -0.021 0.000 1.030 100 S CB 1.802 64.985 63.200 -0.027 0.000 1.031 100 S HN 0.612 nan 8.310 nan 0.000 0.483 101 M N 2.468 122.069 119.600 0.001 0.000 2.321 101 M HA 0.748 5.228 4.480 0.001 0.000 0.315 101 M C -0.669 175.634 176.300 0.005 0.000 1.052 101 M CA -0.544 54.762 55.300 0.011 0.000 0.936 101 M CB 2.276 34.887 32.600 0.018 0.000 1.639 101 M HN 0.987 nan 8.290 nan 0.000 0.433 102 A N 2.777 125.601 122.820 0.007 0.000 2.547 102 A HA 0.603 4.924 4.320 0.001 0.000 0.297 102 A C -0.820 176.769 177.584 0.008 0.000 1.056 102 A CA -0.971 51.068 52.037 0.004 0.000 0.688 102 A CB 1.275 20.274 19.000 -0.001 0.000 1.282 102 A HN 0.881 nan 8.150 nan 0.000 0.400 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.056 53.050 0.009 0.000 0.885 103 N CB 0.000 38.490 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667