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 1xe0_1_E DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDXXNEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.587 174.600 -0.021 0.000 1.055 15 S CA 0.000 58.200 58.200 0.000 0.000 1.107 15 S CB 0.000 63.207 63.200 0.012 0.000 0.593 16 Q N 0.570 120.359 119.800 -0.018 0.000 2.359 16 Q HA 0.675 5.015 4.340 0.000 0.000 0.275 16 Q C -1.278 174.625 176.000 -0.162 0.000 1.082 16 Q CA -0.981 54.748 55.803 -0.123 0.000 0.849 16 Q CB 1.669 30.342 28.738 -0.110 0.000 1.377 16 Q HN 0.671 nan 8.270 nan 0.000 0.452 17 N N 0.734 119.176 118.700 -0.431 0.000 2.399 17 N HA 0.494 5.235 4.740 0.000 0.000 0.284 17 N C -2.023 173.119 175.510 -0.614 0.000 1.025 17 N CA -0.225 52.636 53.050 -0.314 0.000 0.885 17 N CB 0.779 39.147 38.487 -0.198 0.000 1.339 17 N HN 0.394 nan 8.380 nan 0.000 0.487 18 F N 1.542 121.518 119.950 0.043 0.000 2.588 18 F HA 0.504 5.031 4.527 0.000 0.000 0.314 18 F C 0.237 176.108 175.800 0.120 0.000 1.069 18 F CA -1.017 57.017 58.000 0.058 0.000 0.931 18 F CB 1.398 40.411 39.000 0.022 0.000 1.260 18 F HN 0.084 nan 8.300 nan 0.000 0.465 19 L N 2.214 123.604 121.223 0.279 0.000 2.456 19 L HA 0.170 4.510 4.340 0.000 0.000 0.272 19 L C -0.750 176.296 176.870 0.292 0.000 1.189 19 L CA 0.118 55.085 54.840 0.213 0.000 0.846 19 L CB 0.427 42.559 42.059 0.122 0.000 1.111 19 L HN 0.508 nan 8.230 nan 0.000 0.475 20 F N 1.687 121.689 119.950 0.086 0.000 2.540 20 F HA 0.782 5.310 4.527 0.000 0.000 0.317 20 F C -0.011 175.762 175.800 -0.045 0.000 1.104 20 F CA -0.420 57.596 58.000 0.026 0.000 0.913 20 F CB 1.959 40.928 39.000 -0.052 0.000 1.170 20 F HN 0.378 nan 8.300 nan 0.000 0.450 21 G N 2.654 110.718 108.800 -1.227 0.000 2.673 21 G HA2 0.586 4.546 3.960 0.000 0.000 0.292 21 G HA3 0.586 4.546 3.960 0.000 0.000 0.292 21 G C -1.959 172.276 174.900 -1.107 0.000 1.450 21 G CA -0.433 43.993 45.100 -1.124 0.000 0.837 21 G HN 1.316 nan 8.290 nan 0.000 0.505 22 C N -0.610 118.219 119.300 -0.786 0.000 3.173 22 C HA 0.894 5.354 4.460 0.000 0.000 0.310 22 C C -0.786 174.049 174.990 -0.258 0.000 1.306 22 C CA -1.019 57.655 59.018 -0.573 0.000 1.426 22 C CB 1.470 28.661 27.740 -0.914 0.000 1.800 22 C HN 0.996 nan 8.230 nan 0.000 0.470 23 E N 1.106 121.192 120.200 -0.190 0.000 2.171 23 E HA 0.741 5.091 4.350 0.000 0.000 0.271 23 E C -1.496 174.985 176.600 -0.199 0.000 0.916 23 E CA -0.523 55.702 56.400 -0.292 0.000 0.774 23 E CB 1.230 30.818 29.700 -0.188 0.000 1.128 23 E HN 0.739 nan 8.360 nan 0.000 0.403 24 L N 4.613 125.688 121.223 -0.246 0.000 2.365 24 L HA 0.610 4.951 4.340 0.000 0.000 0.273 24 L C -0.374 176.421 176.870 -0.126 0.000 1.000 24 L CA -0.751 54.019 54.840 -0.117 0.000 0.819 24 L CB 1.678 43.698 42.059 -0.064 0.000 1.284 24 L HN 0.597 nan 8.230 nan 0.000 0.418 25 K N 0.773 121.139 120.400 -0.058 0.000 2.571 25 K HA 0.674 4.995 4.320 0.000 0.000 0.289 25 K C 0.137 176.733 176.600 -0.007 0.000 1.028 25 K CA -0.495 55.773 56.287 -0.032 0.000 0.895 25 K CB 1.462 33.935 32.500 -0.044 0.000 1.534 25 K HN 0.320 nan 8.250 nan 0.000 0.421 26 A N 0.625 123.447 122.820 0.002 0.000 1.940 26 A HA -0.175 4.145 4.320 0.000 0.000 0.219 26 A C 1.279 178.863 177.584 -0.001 0.000 1.176 26 A CA 2.060 54.097 52.037 -0.001 0.000 0.631 26 A CB -0.880 18.120 19.000 -0.001 0.000 0.814 26 A HN 0.779 nan 8.150 nan 0.000 0.446 27 D N -1.095 119.305 120.400 0.001 0.000 2.317 27 D HA -0.015 4.625 4.640 0.000 0.000 0.211 27 D C 0.808 177.111 176.300 0.004 0.000 0.966 27 D CA 0.745 54.746 54.000 0.002 0.000 0.876 27 D CB 0.137 40.939 40.800 0.004 0.000 0.927 27 D HN 0.420 nan 8.370 nan 0.000 0.519 28 K N 1.310 121.712 120.400 0.004 0.000 2.814 28 K HA 0.135 4.455 4.320 0.000 0.000 0.205 28 K C 0.185 176.794 176.600 0.015 0.000 1.093 28 K CA -0.278 56.017 56.287 0.013 0.000 1.035 28 K CB 0.780 33.291 32.500 0.019 0.000 1.220 28 K HN -0.257 nan 8.250 nan 0.000 0.576 29 K N 0.742 121.151 120.400 0.015 0.000 2.366 29 K HA 0.026 4.346 4.320 0.000 0.000 0.198 29 K C -0.105 176.516 176.600 0.035 0.000 1.044 29 K CA 0.827 57.125 56.287 0.017 0.000 0.973 29 K CB 0.392 32.899 32.500 0.011 0.000 0.767 29 K HN 0.494 nan 8.250 nan 0.000 0.475 30 E N -0.446 119.784 120.200 0.050 0.000 2.312 30 E HA 0.226 4.576 4.350 0.000 0.000 0.267 30 E C -1.653 175.027 176.600 0.134 0.000 0.894 30 E CA -0.862 55.581 56.400 0.071 0.000 0.773 30 E CB 2.041 31.762 29.700 0.035 0.000 1.241 30 E HN -0.052 nan 8.360 nan 0.000 0.432 31 Y N 0.621 120.943 120.300 0.037 0.000 2.346 31 Y HA 0.251 4.801 4.550 0.000 0.000 0.332 31 Y C -0.918 175.039 175.900 0.095 0.000 0.985 31 Y CA -0.508 57.635 58.100 0.071 0.000 1.112 31 Y CB 1.885 40.401 38.460 0.093 0.000 1.170 31 Y HN 0.423 nan 8.280 nan 0.000 0.447 32 S N 7.078 122.531 115.700 -0.411 0.000 2.422 32 S HA 0.354 4.825 4.470 0.000 0.000 0.298 32 S C -1.189 173.218 174.600 -0.323 0.000 1.118 32 S CA -0.404 57.643 58.200 -0.256 0.000 1.083 32 S CB -0.181 62.882 63.200 -0.228 0.000 0.971 32 S HN 0.521 nan 8.310 nan 0.000 0.478 33 F N 5.951 125.815 119.950 -0.143 0.000 2.371 33 F HA 0.570 5.098 4.527 0.000 0.000 0.363 33 F C 0.020 175.753 175.800 -0.113 0.000 1.122 33 F CA -0.423 57.551 58.000 -0.044 0.000 1.129 33 F CB 0.428 39.448 39.000 0.033 0.000 1.173 33 F HN 0.479 nan 8.300 nan 0.000 0.489 34 K N 4.862 124.869 120.400 -0.655 0.000 2.477 34 K HA 0.762 5.082 4.320 0.000 0.000 0.255 34 K C -1.425 174.750 176.600 -0.707 0.000 0.952 34 K CA -1.071 54.887 56.287 -0.548 0.000 0.826 34 K CB 2.848 35.164 32.500 -0.305 0.000 1.331 34 K HN 0.415 nan 8.250 nan 0.000 0.437 35 V N -2.316 117.279 119.914 -0.532 0.000 3.130 35 V HA 0.602 4.722 4.120 0.000 0.000 0.310 35 V C -0.681 175.262 176.094 -0.252 0.000 1.158 35 V CA -0.817 61.198 62.300 -0.475 0.000 1.029 35 V CB 2.099 33.495 31.823 -0.711 0.000 1.057 35 V HN 0.758 nan 8.190 nan 0.000 0.436 36 E N 0.125 120.222 120.200 -0.173 0.000 2.412 36 E HA 0.700 5.050 4.350 0.000 0.000 0.255 36 E C -1.551 175.072 176.600 0.039 0.000 0.933 36 E CA -0.533 55.834 56.400 -0.056 0.000 0.823 36 E CB 2.164 31.839 29.700 -0.042 0.000 1.352 36 E HN 0.964 nan 8.360 nan 0.000 0.406 41 E N 0.750 120.880 120.200 -0.117 0.000 2.301 41 E HA 0.308 4.658 4.350 0.000 0.000 0.275 41 E C -0.712 175.786 176.600 -0.170 0.000 1.030 41 E CA -0.218 56.146 56.400 -0.060 0.000 0.852 41 E CB 1.053 30.751 29.700 -0.003 0.000 1.060 41 E HN 0.281 nan 8.360 nan 0.000 0.401 42 H N 1.969 121.121 119.070 0.135 0.000 2.589 42 H HA 0.254 4.811 4.556 0.000 0.000 0.351 42 H C -0.872 174.561 175.328 0.176 0.000 1.074 42 H CA -0.540 55.642 56.048 0.223 0.000 1.203 42 H CB 1.994 31.910 29.762 0.256 0.000 1.558 42 H HN 0.488 nan 8.280 nan 0.000 0.522 43 Q N 2.812 122.794 119.800 0.303 0.000 2.372 43 Q HA 0.370 4.710 4.340 0.000 0.000 0.273 43 Q C -1.673 174.394 176.000 0.111 0.000 1.078 43 Q CA -1.098 54.811 55.803 0.177 0.000 0.806 43 Q CB 2.620 31.432 28.738 0.123 0.000 1.332 43 Q HN 0.434 nan 8.270 nan 0.000 0.435 44 L N 2.496 123.669 121.223 -0.083 0.000 2.264 44 L HA 0.498 4.838 4.340 0.000 0.000 0.289 44 L C -1.023 175.725 176.870 -0.203 0.000 1.044 44 L CA 0.308 54.931 54.840 -0.361 0.000 0.807 44 L CB 1.727 43.265 42.059 -0.868 0.000 1.192 44 L HN 0.576 nan 8.230 nan 0.000 0.425 45 S N 6.197 121.831 115.700 -0.109 0.000 2.461 45 S HA 0.536 5.006 4.470 0.000 0.000 0.322 45 S C -0.410 174.185 174.600 -0.009 0.000 1.063 45 S CA -0.730 57.461 58.200 -0.014 0.000 1.120 45 S CB -0.118 63.107 63.200 0.042 0.000 0.968 45 S HN 0.599 nan 8.310 nan 0.000 0.467 46 L N 5.638 126.856 121.223 -0.008 0.000 2.380 46 L HA 0.471 4.811 4.340 0.000 0.000 0.273 46 L C 1.578 178.502 176.870 0.089 0.000 1.138 46 L CA -0.605 54.251 54.840 0.027 0.000 0.832 46 L CB 0.514 42.549 42.059 -0.040 0.000 1.124 46 L HN 0.606 nan 8.230 nan 0.000 0.454 47 R N 0.932 121.483 120.500 0.085 0.000 2.144 47 R HA 0.192 4.532 4.340 0.000 0.000 0.195 47 R C 0.334 176.673 176.300 0.065 0.000 1.077 47 R CA 0.801 56.945 56.100 0.074 0.000 1.120 47 R CB 0.638 30.975 30.300 0.061 0.000 1.060 47 R HN 0.804 nan 8.270 nan 0.000 0.520 48 T N -1.559 113.030 114.554 0.059 0.000 2.900 48 T HA 0.613 4.963 4.350 0.000 0.000 0.303 48 T C -0.582 174.148 174.700 0.049 0.000 1.142 48 T CA -0.714 61.414 62.100 0.048 0.000 1.007 48 T CB 2.513 71.400 68.868 0.032 0.000 1.156 48 T HN -0.181 nan 8.240 nan 0.000 0.490 49 V N 2.526 122.467 119.914 0.046 0.000 2.540 49 V HA 0.857 4.977 4.120 0.000 0.000 0.302 49 V C -0.057 176.060 176.094 0.039 0.000 1.035 49 V CA -0.599 61.726 62.300 0.042 0.000 0.873 49 V CB 1.454 33.299 31.823 0.037 0.000 0.992 49 V HN 1.330 nan 8.190 nan 0.000 0.428 50 S N 4.734 120.468 115.700 0.056 0.000 2.556 50 S HA 0.800 5.271 4.470 0.000 0.000 0.271 50 S C -1.243 173.401 174.600 0.074 0.000 1.135 50 S CA -0.883 57.350 58.200 0.054 0.000 0.858 50 S CB 1.664 64.897 63.200 0.054 0.000 1.114 50 S HN 0.469 nan 8.310 nan 0.000 0.468 51 L N 1.825 123.057 121.223 0.015 0.000 2.325 51 L HA 0.707 5.047 4.340 0.000 0.000 0.279 51 L C 1.061 177.962 176.870 0.052 0.000 1.054 51 L CA -0.728 54.086 54.840 -0.043 0.000 0.804 51 L CB 1.422 43.380 42.059 -0.168 0.000 1.200 51 L HN 1.015 nan 8.230 nan 0.000 0.436 52 G N 0.325 109.178 108.800 0.088 0.000 2.528 52 G HA2 0.427 4.387 3.960 0.000 0.000 0.289 52 G HA3 0.427 4.387 3.960 0.000 0.000 0.289 52 G C 0.778 175.716 174.900 0.063 0.000 1.192 52 G CA 0.112 45.325 45.100 0.189 0.000 0.921 52 G HN 0.808 nan 8.290 nan 0.000 0.512 53 A N -0.142 122.709 122.820 0.052 0.000 1.972 53 A HA -0.014 4.306 4.320 0.000 0.000 0.219 53 A C 2.363 179.961 177.584 0.023 0.000 1.169 53 A CA 2.355 54.406 52.037 0.022 0.000 0.635 53 A CB -0.401 18.606 19.000 0.011 0.000 0.810 53 A HN 1.202 nan 8.150 nan 0.000 0.446 54 S N -1.017 114.704 115.700 0.035 0.000 2.556 54 S HA 0.586 5.056 4.470 0.000 0.000 0.216 54 S C 0.762 175.385 174.600 0.038 0.000 0.970 54 S CA 0.224 58.444 58.200 0.034 0.000 0.912 54 S CB -0.437 62.785 63.200 0.037 0.000 0.790 54 S HN 0.799 nan 8.310 nan 0.000 0.504 55 A N 2.116 124.952 122.820 0.026 0.000 2.462 55 A HA 0.335 4.655 4.320 0.000 0.000 0.243 55 A C 0.416 178.054 177.584 0.090 0.000 1.076 55 A CA -0.307 51.754 52.037 0.041 0.000 0.773 55 A CB 0.087 19.015 19.000 -0.120 0.000 1.010 55 A HN 0.515 nan 8.150 nan 0.000 0.493 56 K N 1.070 121.566 120.400 0.159 0.000 2.414 56 K HA -0.017 4.303 4.320 0.000 0.000 0.272 56 K C -0.478 176.222 176.600 0.167 0.000 0.993 56 K CA -0.191 56.175 56.287 0.130 0.000 0.964 56 K CB 0.343 32.897 32.500 0.090 0.000 0.925 56 K HN 0.701 nan 8.250 nan 0.000 0.487 57 D N 4.051 124.507 120.400 0.093 0.000 2.540 57 D HA -0.032 4.608 4.640 0.000 0.000 0.237 57 D C -0.581 175.765 176.300 0.077 0.000 1.181 57 D CA 0.474 54.523 54.000 0.082 0.000 1.119 57 D CB -0.196 40.633 40.800 0.048 0.000 1.119 57 D HN 0.507 nan 8.370 nan 0.000 0.498 58 E N 0.414 120.684 120.200 0.116 0.000 2.454 58 E HA 0.318 4.668 4.350 0.000 0.000 0.279 58 E C -1.083 175.573 176.600 0.093 0.000 1.029 58 E CA -1.134 55.294 56.400 0.047 0.000 0.831 58 E CB 0.605 30.276 29.700 -0.048 0.000 1.405 58 E HN -0.007 nan 8.360 nan 0.000 0.463 59 L N 1.765 123.000 121.223 0.020 0.000 2.416 59 L HA 0.208 4.548 4.340 0.000 0.000 0.272 59 L C -0.622 176.222 176.870 -0.044 0.000 1.161 59 L CA 0.485 55.356 54.840 0.052 0.000 0.845 59 L CB 0.167 42.239 42.059 0.022 0.000 1.119 59 L HN 0.471 nan 8.230 nan 0.000 0.464 60 H N 4.004 123.076 119.070 0.004 0.000 2.529 60 H HA 0.509 5.065 4.556 0.000 0.000 0.348 60 H C -1.148 174.182 175.328 0.003 0.000 1.079 60 H CA -0.819 55.228 56.048 -0.001 0.000 1.198 60 H CB 1.947 31.706 29.762 -0.005 0.000 1.521 60 H HN 0.307 nan 8.280 nan 0.000 0.514 61 V N 4.256 124.222 119.914 0.086 0.000 2.487 61 V HA 0.223 4.343 4.120 0.000 0.000 0.298 61 V C -0.096 176.029 176.094 0.052 0.000 1.028 61 V CA -0.745 61.590 62.300 0.059 0.000 0.860 61 V CB 2.008 33.849 31.823 0.031 0.000 0.991 61 V HN 0.437 nan 8.190 nan 0.000 0.427 62 V N 5.145 125.088 119.914 0.049 0.000 2.495 62 V HA 0.604 4.724 4.120 0.000 0.000 0.298 62 V C -0.135 175.975 176.094 0.028 0.000 1.031 62 V CA -0.521 61.800 62.300 0.035 0.000 0.871 62 V CB 1.811 33.651 31.823 0.028 0.000 0.988 62 V HN 1.066 nan 8.190 nan 0.000 0.432 63 E N 3.816 124.029 120.200 0.021 0.000 2.336 63 E HA 0.894 5.244 4.350 0.000 0.000 0.267 63 E C -0.978 175.622 176.600 0.001 0.000 0.906 63 E CA -1.075 55.335 56.400 0.016 0.000 0.781 63 E CB 2.505 32.217 29.700 0.021 0.000 1.261 63 E HN 0.722 nan 8.360 nan 0.000 0.436 64 A N 1.462 124.275 122.820 -0.013 0.000 2.365 64 A HA 0.536 4.856 4.320 0.000 0.000 0.318 64 A C -1.052 176.527 177.584 -0.008 0.000 1.091 64 A CA -0.674 51.342 52.037 -0.035 0.000 0.763 64 A CB 1.565 20.495 19.000 -0.117 0.000 1.248 64 A HN 0.715 nan 8.150 nan 0.000 0.442 65 E N 1.561 121.760 120.200 -0.001 0.000 2.241 65 E HA 0.593 4.943 4.350 0.000 0.000 0.263 65 E C -0.197 176.409 176.600 0.009 0.000 0.882 65 E CA -0.332 56.073 56.400 0.009 0.000 0.769 65 E CB 1.673 31.380 29.700 0.011 0.000 1.185 65 E HN 1.154 nan 8.360 nan 0.000 0.415 66 G N 3.207 112.015 108.800 0.014 0.000 2.489 66 G HA2 0.290 4.250 3.960 0.000 0.000 0.305 66 G HA3 0.290 4.250 3.960 0.000 0.000 0.305 66 G C -1.386 173.529 174.900 0.024 0.000 1.311 66 G CA -0.774 44.336 45.100 0.017 0.000 0.813 66 G HN 0.377 nan 8.290 nan 0.000 0.480 67 I N 2.017 122.604 120.570 0.028 0.000 2.472 67 I HA 0.274 4.444 4.170 0.000 0.000 0.290 67 I C 0.416 176.564 176.117 0.052 0.000 1.016 67 I CA -0.872 60.445 61.300 0.028 0.000 1.348 67 I CB 1.063 39.074 38.000 0.018 0.000 1.417 67 I HN 0.736 nan 8.210 nan 0.000 0.521 68 N N 5.061 123.788 118.700 0.046 0.000 2.476 68 N HA 0.048 4.788 4.740 0.000 0.000 0.287 68 N C 0.601 176.157 175.510 0.077 0.000 1.262 68 N CA -0.222 52.884 53.050 0.093 0.000 0.980 68 N CB -0.013 38.532 38.487 0.098 0.000 1.163 68 N HN 0.583 nan 8.380 nan 0.000 0.592 69 Y N -2.361 117.953 120.300 0.023 0.000 2.509 69 Y HA 0.282 4.833 4.550 0.000 0.000 0.293 69 Y C 0.803 176.713 175.900 0.016 0.000 1.133 69 Y CA 0.594 58.706 58.100 0.020 0.000 1.283 69 Y CB -0.217 38.255 38.460 0.019 0.000 1.001 69 Y HN 0.563 nan 8.280 nan 0.000 0.555 70 E N 0.536 120.327 120.200 -0.683 0.000 2.479 70 E HA 0.216 4.567 4.350 0.000 0.000 0.193 70 E C 1.412 177.884 176.600 -0.213 0.000 1.049 70 E CA 0.357 56.452 56.400 -0.508 0.000 0.870 70 E CB 0.251 29.597 29.700 -0.590 0.000 0.944 70 E HN 0.693 nan 8.360 nan 0.000 0.492 71 G N 1.915 110.638 108.800 -0.129 0.000 2.141 71 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 71 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 71 G C 0.093 174.959 174.900 -0.056 0.000 0.982 71 G CA -0.067 44.994 45.100 -0.066 0.000 0.662 71 G HN 0.118 nan 8.290 nan 0.000 0.527 72 K N 0.596 120.955 120.400 -0.068 0.000 2.130 72 K HA 0.503 4.823 4.320 0.000 0.000 0.268 72 K C -0.054 176.534 176.600 -0.020 0.000 0.983 72 K CA -0.362 55.898 56.287 -0.045 0.000 0.893 72 K CB 1.048 33.513 32.500 -0.057 0.000 1.066 72 K HN 0.059 nan 8.250 nan 0.000 0.450 73 T N 4.185 118.732 114.554 -0.011 0.000 2.737 73 T HA 0.277 4.627 4.350 0.000 0.000 0.296 73 T C 0.239 174.943 174.700 0.007 0.000 0.922 73 T CA -0.303 61.797 62.100 0.000 0.000 1.079 73 T CB -0.280 68.586 68.868 -0.003 0.000 0.892 73 T HN 0.438 nan 8.240 nan 0.000 0.514 74 I N 0.313 120.893 120.570 0.018 0.000 3.067 74 I HA 0.771 4.941 4.170 0.000 0.000 0.312 74 I C -0.787 175.346 176.117 0.027 0.000 1.073 74 I CA -1.461 59.854 61.300 0.025 0.000 1.016 74 I CB 2.099 40.123 38.000 0.039 0.000 1.227 74 I HN 0.248 nan 8.210 nan 0.000 0.456 75 K N 4.106 124.523 120.400 0.028 0.000 2.345 75 K HA 0.686 5.007 4.320 0.000 0.000 0.255 75 K C -1.034 175.589 176.600 0.039 0.000 0.934 75 K CA -0.580 55.724 56.287 0.028 0.000 0.801 75 K CB 2.665 35.177 32.500 0.021 0.000 1.137 75 K HN 0.726 nan 8.250 nan 0.000 0.424 76 I N -1.366 119.230 120.570 0.044 0.000 2.608 76 I HA 0.697 4.867 4.170 0.000 0.000 0.295 76 I C -0.771 175.381 176.117 0.058 0.000 1.049 76 I CA -1.071 60.268 61.300 0.065 0.000 1.063 76 I CB 2.164 40.225 38.000 0.102 0.000 1.248 76 I HN 0.585 nan 8.210 nan 0.000 0.424 77 A N 6.308 129.168 122.820 0.067 0.000 2.302 77 A HA 0.528 4.849 4.320 0.000 0.000 0.295 77 A C 0.662 178.300 177.584 0.090 0.000 1.235 77 A CA -0.584 51.490 52.037 0.062 0.000 0.876 77 A CB 0.439 19.471 19.000 0.053 0.000 1.133 77 A HN 0.938 nan 8.150 nan 0.000 0.533 78 L N 1.658 122.926 121.223 0.075 0.000 2.127 78 L HA 0.299 4.639 4.340 0.000 0.000 0.203 78 L C 1.138 178.067 176.870 0.100 0.000 1.080 78 L CA 1.220 56.122 54.840 0.104 0.000 0.768 78 L CB -0.206 41.874 42.059 0.035 0.000 0.924 78 L HN 0.802 nan 8.230 nan 0.000 0.444 79 A N -1.221 121.641 122.820 0.070 0.000 2.594 79 A HA 0.617 4.937 4.320 0.000 0.000 0.296 79 A C -1.040 176.578 177.584 0.058 0.000 1.056 79 A CA -0.375 51.700 52.037 0.064 0.000 0.693 79 A CB 1.340 20.377 19.000 0.060 0.000 1.278 79 A HN -0.100 nan 8.150 nan 0.000 0.408 80 S N 0.935 116.668 115.700 0.055 0.000 2.498 80 S HA 0.771 5.241 4.470 0.000 0.000 0.317 80 S C -0.613 174.023 174.600 0.060 0.000 1.090 80 S CA -0.378 57.857 58.200 0.059 0.000 1.089 80 S CB 0.477 63.705 63.200 0.048 0.000 0.997 80 S HN 0.547 nan 8.310 nan 0.000 0.470 81 L N 2.476 123.746 121.223 0.078 0.000 2.350 81 L HA 0.711 5.051 4.340 0.000 0.000 0.260 81 L C -0.553 176.375 176.870 0.097 0.000 1.015 81 L CA -0.871 54.006 54.840 0.061 0.000 0.821 81 L CB 2.275 44.349 42.059 0.026 0.000 1.370 81 L HN 0.456 nan 8.230 nan 0.000 0.416 82 K N 1.373 121.812 120.400 0.065 0.000 2.571 82 K HA 0.343 4.663 4.320 0.000 0.000 0.252 82 K C -2.415 174.207 176.600 0.038 0.000 0.956 82 K CA -1.298 55.042 56.287 0.087 0.000 0.822 82 K CB 2.915 35.464 32.500 0.083 0.000 1.286 82 K HN 0.066 nan 8.250 nan 0.000 0.439 83 P HA -0.158 nan 4.420 nan 0.000 0.218 83 P C 0.647 177.956 177.300 0.013 0.000 1.148 83 P CA 1.201 64.304 63.100 0.005 0.000 0.822 83 P CB 0.226 31.930 31.700 0.007 0.000 0.784 84 S N -3.061 112.653 115.700 0.023 0.000 2.540 84 S HA 0.181 4.651 4.470 0.000 0.000 0.218 84 S C 1.278 175.888 174.600 0.018 0.000 0.977 84 S CA -0.121 58.090 58.200 0.019 0.000 0.918 84 S CB -0.480 62.733 63.200 0.021 0.000 0.806 84 S HN -0.051 nan 8.310 nan 0.000 0.496 85 V N 0.131 120.057 119.914 0.020 0.000 3.103 85 V HA 0.401 4.521 4.120 0.000 0.000 0.229 85 V C 0.327 176.431 176.094 0.016 0.000 1.304 85 V CA 0.237 62.548 62.300 0.019 0.000 1.298 85 V CB 0.443 32.280 31.823 0.023 0.000 1.093 85 V HN 0.533 nan 8.190 nan 0.000 0.489 86 Q N 0.742 120.552 119.800 0.018 0.000 3.258 86 Q HA 0.232 4.572 4.340 0.000 0.000 0.214 86 Q C -2.437 173.570 176.000 0.011 0.000 0.873 86 Q CA -1.160 54.652 55.803 0.015 0.000 0.752 86 Q CB 2.379 31.129 28.738 0.020 0.000 1.396 86 Q HN 0.257 nan 8.270 nan 0.000 0.463 87 P HA 0.013 nan 4.420 nan 0.000 0.227 87 P C -0.097 177.200 177.300 -0.004 0.000 1.161 87 P CA 0.557 63.652 63.100 -0.009 0.000 0.788 87 P CB 0.562 32.256 31.700 -0.010 0.000 0.822 88 T N -0.272 114.285 114.554 0.005 0.000 2.900 88 T HA 0.483 4.833 4.350 0.000 0.000 0.295 88 T C -0.888 173.823 174.700 0.019 0.000 1.044 88 T CA -0.465 61.642 62.100 0.012 0.000 0.995 88 T CB 2.464 71.338 68.868 0.009 0.000 1.072 88 T HN -0.370 nan 8.240 nan 0.000 0.473 89 V N 1.746 121.676 119.914 0.027 0.000 2.638 89 V HA 0.629 4.749 4.120 0.000 0.000 0.306 89 V C -0.258 175.860 176.094 0.040 0.000 1.052 89 V CA -0.786 61.535 62.300 0.034 0.000 0.885 89 V CB 2.120 33.970 31.823 0.044 0.000 0.999 89 V HN 0.906 nan 8.190 nan 0.000 0.424 90 S N 3.965 119.688 115.700 0.038 0.000 2.429 90 S HA 0.532 5.003 4.470 0.000 0.000 0.302 90 S C 0.752 175.386 174.600 0.057 0.000 1.115 90 S CA -0.594 57.632 58.200 0.042 0.000 1.095 90 S CB 0.731 63.948 63.200 0.029 0.000 0.987 90 S HN 0.611 nan 8.310 nan 0.000 0.474 91 L N 4.425 125.697 121.223 0.082 0.000 2.341 91 L HA 0.279 4.619 4.340 0.000 0.000 0.214 91 L C 1.928 178.854 176.870 0.094 0.000 1.115 91 L CA 0.453 55.367 54.840 0.123 0.000 0.820 91 L CB -0.536 41.645 42.059 0.204 0.000 0.944 91 L HN 0.964 nan 8.230 nan 0.000 0.452 92 G N 0.066 108.907 108.800 0.069 0.000 2.143 92 G HA2 -0.156 3.804 3.960 0.000 0.000 0.248 92 G HA3 -0.156 3.804 3.960 0.000 0.000 0.248 92 G C 0.730 175.661 174.900 0.051 0.000 0.991 92 G CA 0.142 45.269 45.100 0.043 0.000 0.689 92 G HN 0.809 nan 8.290 nan 0.000 0.522 93 G N -1.060 107.791 108.800 0.085 0.000 2.742 93 G HA2 -0.022 3.938 3.960 0.000 0.000 0.257 93 G HA3 -0.022 3.938 3.960 0.000 0.000 0.257 93 G C 0.026 175.013 174.900 0.144 0.000 1.143 93 G CA 0.177 45.333 45.100 0.093 0.000 1.064 93 G HN 1.659 nan 8.290 nan 0.000 0.529 94 F N 1.603 121.550 119.950 -0.005 0.000 2.468 94 F HA 0.332 4.859 4.527 0.000 0.000 0.356 94 F C 0.856 176.642 175.800 -0.024 0.000 1.167 94 F CA -0.677 57.317 58.000 -0.010 0.000 1.135 94 F CB 0.331 39.327 39.000 -0.007 0.000 1.197 94 F HN 0.314 nan 8.300 nan 0.000 0.569 95 E N 7.119 127.519 120.200 0.334 0.000 2.289 95 E HA 0.325 4.675 4.350 0.000 0.000 0.278 95 E C -0.490 176.228 176.600 0.196 0.000 1.032 95 E CA -0.206 56.300 56.400 0.177 0.000 0.854 95 E CB 1.818 31.587 29.700 0.114 0.000 1.046 95 E HN 0.583 nan 8.360 nan 0.000 0.409 96 I N 1.928 122.528 120.570 0.051 0.000 2.582 96 I HA 0.168 4.338 4.170 0.000 0.000 0.292 96 I C -0.179 175.952 176.117 0.023 0.000 1.066 96 I CA -0.712 60.594 61.300 0.010 0.000 1.053 96 I CB 2.380 40.296 38.000 -0.140 0.000 1.241 96 I HN 0.329 nan 8.210 nan 0.000 0.421 97 T N 6.572 121.159 114.554 0.054 0.000 2.749 97 T HA 0.278 4.628 4.350 0.000 0.000 0.295 97 T C -2.336 172.410 174.700 0.076 0.000 0.936 97 T CA -1.011 61.134 62.100 0.074 0.000 1.060 97 T CB 0.713 69.625 68.868 0.073 0.000 0.904 97 T HN 0.261 nan 8.240 nan 0.000 0.500 98 P HA 0.101 nan 4.420 nan 0.000 0.266 98 P C -2.219 175.099 177.300 0.030 0.000 1.186 98 P CA -0.855 62.301 63.100 0.093 0.000 0.767 98 P CB -0.236 31.488 31.700 0.040 0.000 0.820 99 P HA 0.283 nan 4.420 nan 0.000 0.281 99 P C -1.202 176.123 177.300 0.040 0.000 1.249 99 P CA -0.178 62.921 63.100 -0.001 0.000 0.810 99 P CB 1.130 32.802 31.700 -0.047 0.000 1.008 100 V N 3.173 123.137 119.914 0.084 0.000 2.808 100 V HA 0.445 4.565 4.120 0.000 0.000 0.308 100 V C -0.738 175.405 176.094 0.081 0.000 1.099 100 V CA -1.011 61.325 62.300 0.061 0.000 0.920 100 V CB 1.918 33.752 31.823 0.020 0.000 1.014 100 V HN 0.370 nan 8.190 nan 0.000 0.425 101 I N 6.600 127.199 120.570 0.049 0.000 2.353 101 I HA 0.425 4.595 4.170 0.000 0.000 0.293 101 I C -0.482 175.680 176.117 0.076 0.000 0.992 101 I CA -0.402 60.936 61.300 0.064 0.000 1.268 101 I CB 1.498 39.516 38.000 0.031 0.000 1.387 101 I HN 0.396 nan 8.210 nan 0.000 0.478 102 L N 6.949 128.255 121.223 0.138 0.000 2.307 102 L HA 0.633 4.973 4.340 0.000 0.000 0.284 102 L C -0.121 176.806 176.870 0.094 0.000 1.023 102 L CA -0.541 54.363 54.840 0.107 0.000 0.810 102 L CB 1.460 43.611 42.059 0.152 0.000 1.231 102 L HN 0.608 nan 8.230 nan 0.000 0.423 103 R N 3.057 123.588 120.500 0.053 0.000 2.698 103 R HA 0.473 4.813 4.340 0.000 0.000 0.275 103 R C -1.682 174.636 176.300 0.029 0.000 1.001 103 R CA -0.919 55.206 56.100 0.042 0.000 0.896 103 R CB 1.762 32.082 30.300 0.032 0.000 1.218 103 R HN 0.471 nan 8.270 nan 0.000 0.462 104 L N 4.908 126.146 121.223 0.025 0.000 2.356 104 L HA 0.242 4.582 4.340 0.000 0.000 0.282 104 L C 1.173 178.051 176.870 0.014 0.000 1.132 104 L CA 0.416 55.270 54.840 0.023 0.000 0.923 104 L CB 0.483 42.555 42.059 0.021 0.000 1.278 104 L HN 0.876 nan 8.230 nan 0.000 0.436 105 K N 2.000 122.408 120.400 0.013 0.000 2.097 105 K HA 0.001 4.321 4.320 0.000 0.000 0.205 105 K C 0.181 176.774 176.600 -0.011 0.000 1.050 105 K CA 1.176 57.466 56.287 0.004 0.000 0.938 105 K CB 0.215 32.720 32.500 0.008 0.000 0.718 105 K HN 0.716 nan 8.250 nan 0.000 0.442 106 S N -1.619 114.068 115.700 -0.022 0.000 2.570 106 S HA 0.669 5.139 4.470 0.000 0.000 0.270 106 S C -0.467 174.052 174.600 -0.134 0.000 1.149 106 S CA -0.450 57.711 58.200 -0.065 0.000 0.837 106 S CB 1.834 64.997 63.200 -0.061 0.000 1.124 106 S HN 0.577 nan 8.310 nan 0.000 0.465 107 G N 0.711 109.359 108.800 -0.253 0.000 2.650 107 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 107 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 107 G C 0.497 175.223 174.900 -0.290 0.000 1.205 107 G CA 0.343 45.084 45.100 -0.597 0.000 0.781 107 G HN 2.033 nan 8.290 nan 0.000 0.648 108 S N 0.637 116.205 115.700 -0.220 0.000 2.382 108 S HA 0.376 4.846 4.470 0.000 0.000 0.228 108 S C 2.251 176.938 174.600 0.145 0.000 1.027 108 S CA 1.691 59.914 58.200 0.039 0.000 0.991 108 S CB -0.525 62.723 63.200 0.079 0.000 0.823 108 S HN 2.931 nan 8.310 nan 0.000 0.469 109 G N 1.494 110.516 108.800 0.370 0.000 2.796 109 G HA2 -0.126 3.835 3.960 0.000 0.000 0.226 109 G HA3 -0.126 3.835 3.960 0.000 0.000 0.226 109 G C -3.042 171.886 174.900 0.047 0.000 1.381 109 G CA -0.454 44.722 45.100 0.127 0.000 0.867 109 G HN 0.558 nan 8.290 nan 0.000 0.552 110 P HA 0.497 nan 4.420 nan 0.000 0.275 110 P C -0.326 176.795 177.300 -0.298 0.000 1.228 110 P CA -0.188 62.789 63.100 -0.206 0.000 0.786 110 P CB 1.468 33.021 31.700 -0.246 0.000 0.927 111 V N 3.681 123.359 119.914 -0.393 0.000 2.604 111 V HA 0.341 4.461 4.120 0.000 0.000 0.305 111 V C -0.493 175.260 176.094 -0.567 0.000 1.043 111 V CA -0.561 61.529 62.300 -0.350 0.000 0.888 111 V CB 1.274 33.004 31.823 -0.155 0.000 0.995 111 V HN 0.395 nan 8.190 nan 0.000 0.429 112 Y N 2.322 122.580 120.300 -0.071 0.000 2.387 112 Y HA 0.692 5.242 4.550 0.000 0.000 0.336 112 Y C 0.063 175.912 175.900 -0.085 0.000 1.067 112 Y CA -0.855 57.190 58.100 -0.092 0.000 1.114 112 Y CB 1.968 40.372 38.460 -0.095 0.000 1.208 112 Y HN 0.347 nan 8.280 nan 0.000 0.458 113 V N 2.577 122.487 119.914 -0.006 0.000 2.495 113 V HA 0.582 4.702 4.120 0.000 0.000 0.298 113 V C -0.495 175.563 176.094 -0.060 0.000 1.031 113 V CA -0.657 61.639 62.300 -0.006 0.000 0.871 113 V CB 1.693 33.520 31.823 0.008 0.000 0.988 113 V HN 0.843 nan 8.190 nan 0.000 0.432 114 S N 1.849 117.556 115.700 0.011 0.000 2.599 114 S HA 1.004 5.474 4.470 0.000 0.000 0.294 114 S C 0.171 174.848 174.600 0.129 0.000 1.094 114 S CA -0.079 58.123 58.200 0.004 0.000 0.931 114 S CB 2.161 65.354 63.200 -0.010 0.000 1.093 114 S HN 1.334 nan 8.310 nan 0.000 0.488 115 G N 0.614 109.524 108.800 0.183 0.000 2.335 115 G HA2 0.430 4.390 3.960 0.000 0.000 0.291 115 G HA3 0.430 4.390 3.960 0.000 0.000 0.291 115 G C -2.443 172.588 174.900 0.218 0.000 1.261 115 G CA -0.745 44.474 45.100 0.199 0.000 0.871 115 G HN 0.560 nan 8.290 nan 0.000 0.491 116 Q N -0.325 119.573 119.800 0.163 0.000 2.342 116 Q HA 0.450 4.791 4.340 0.000 0.000 0.267 116 Q C -1.100 175.023 176.000 0.205 0.000 1.038 116 Q CA -0.780 55.130 55.803 0.179 0.000 0.832 116 Q CB 2.737 31.541 28.738 0.111 0.000 1.323 116 Q HN 0.673 nan 8.270 nan 0.000 0.448 117 H N 3.250 122.432 119.070 0.186 0.000 2.581 117 H HA 0.407 4.963 4.556 0.000 0.000 0.308 117 H C -1.116 174.389 175.328 0.295 0.000 1.040 117 H CA -0.633 55.541 56.048 0.211 0.000 1.231 117 H CB 0.550 30.505 29.762 0.321 0.000 1.396 117 H HN 0.453 nan 8.280 nan 0.000 0.467 118 L N 6.126 127.613 121.223 0.440 0.000 2.307 118 L HA 0.418 4.758 4.340 0.000 0.000 0.282 118 L C -0.513 176.515 176.870 0.263 0.000 1.051 118 L CA -0.860 54.130 54.840 0.251 0.000 0.804 118 L CB 1.718 43.871 42.059 0.157 0.000 1.197 118 L HN 0.372 nan 8.230 nan 0.000 0.431 119 V N 2.702 122.702 119.914 0.143 0.000 2.709 119 V HA 0.912 5.032 4.120 0.000 0.000 0.308 119 V C -0.587 175.498 176.094 -0.016 0.000 1.062 119 V CA -0.119 62.178 62.300 -0.006 0.000 0.901 119 V CB 1.860 33.651 31.823 -0.054 0.000 1.003 119 V HN 0.942 nan 8.190 nan 0.000 0.425 120 A N 0.000 122.776 122.820 -0.074 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 120 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486