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 1qvf_1_R DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 2 W N 3.299 124.599 121.300 -0.001 0.000 2.251 2 W HA 0.579 5.239 4.660 0.000 0.000 0.329 2 W C -0.741 175.776 176.519 -0.003 0.000 1.234 2 W CA -0.378 56.967 57.345 0.000 0.000 1.228 2 W CB -0.022 29.438 29.460 0.001 0.000 1.135 2 W HN 0.508 nan 8.180 nan 0.000 0.576 3 D N 1.499 122.040 120.400 0.236 0.000 2.253 3 D HA 0.158 4.798 4.640 0.000 0.000 0.249 3 D C 1.198 177.662 176.300 0.274 0.000 1.049 3 D CA -0.521 53.541 54.000 0.104 0.000 0.929 3 D CB 2.899 43.747 40.800 0.080 0.000 1.176 3 D HN 0.103 nan 8.370 nan 0.000 0.437 4 V N 1.453 121.445 119.914 0.130 0.000 2.255 4 V HA -0.107 4.013 4.120 0.000 0.000 0.243 4 V C 1.275 177.452 176.094 0.138 0.000 1.038 4 V CA 1.021 63.447 62.300 0.211 0.000 1.008 4 V CB -0.154 31.709 31.823 0.067 0.000 0.645 4 V HN 0.474 nan 8.190 nan 0.000 0.449 5 I N 0.279 120.883 120.570 0.056 0.000 2.395 5 I HA 0.138 4.308 4.170 0.000 0.000 0.289 5 I C 1.125 177.292 176.117 0.083 0.000 1.023 5 I CA 0.190 61.508 61.300 0.030 0.000 1.350 5 I CB 1.200 39.188 38.000 -0.020 0.000 1.409 5 I HN 0.114 nan 8.210 nan 0.000 0.507 6 K N 3.717 124.153 120.400 0.060 0.000 2.190 6 K HA 0.139 4.459 4.320 0.000 0.000 0.202 6 K C -0.501 176.191 176.600 0.153 0.000 1.045 6 K CA 0.441 56.766 56.287 0.063 0.000 0.976 6 K CB 0.358 32.836 32.500 -0.037 0.000 0.849 6 K HN 0.820 nan 8.250 nan 0.000 0.468 7 H N -3.156 116.048 119.070 0.223 0.000 2.919 7 H HA 0.246 4.802 4.556 0.000 0.000 0.270 7 H C -3.317 172.168 175.328 0.261 0.000 1.412 7 H CA -1.870 54.313 56.048 0.224 0.000 1.261 7 H CB 0.172 30.014 29.762 0.133 0.000 1.850 7 H HN -0.244 nan 8.280 nan 0.000 0.478 8 P HA 0.102 nan 4.420 nan 0.000 0.271 8 P C -0.637 176.766 177.300 0.172 0.000 1.216 8 P CA -0.015 63.119 63.100 0.057 0.000 0.771 8 P CB 0.318 31.996 31.700 -0.036 0.000 0.864 9 H N 3.685 122.710 119.070 -0.075 0.000 2.872 9 H HA 0.262 4.818 4.556 0.000 0.000 0.273 9 H C -0.917 174.371 175.328 -0.066 0.000 1.205 9 H CA -0.381 55.669 56.048 0.003 0.000 1.342 9 H CB 0.384 30.128 29.762 -0.029 0.000 1.469 9 H HN 0.119 nan 8.280 nan 0.000 0.487 10 V N 6.651 126.425 119.914 -0.234 0.000 2.333 10 V HA 0.452 4.572 4.120 0.000 0.000 0.274 10 V C -0.500 175.449 176.094 -0.242 0.000 1.028 10 V CA 0.161 62.345 62.300 -0.194 0.000 0.851 10 V CB 0.979 32.724 31.823 -0.129 0.000 1.000 10 V HN 0.947 nan 8.190 nan 0.000 0.456 11 T N 1.500 115.948 114.554 -0.177 0.000 2.816 11 T HA 0.501 4.851 4.350 0.000 0.000 0.299 11 T C 0.572 175.222 174.700 -0.083 0.000 1.230 11 T CA -0.122 61.899 62.100 -0.132 0.000 1.007 11 T CB 1.688 70.488 68.868 -0.114 0.000 1.289 11 T HN 0.472 nan 8.240 nan 0.000 0.508 12 E N 0.840 120.999 120.200 -0.069 0.000 2.097 12 E HA -0.159 4.191 4.350 0.000 0.000 0.196 12 E C 1.885 178.437 176.600 -0.080 0.000 1.000 12 E CA 1.660 58.016 56.400 -0.072 0.000 0.804 12 E CB -0.164 29.503 29.700 -0.055 0.000 0.740 12 E HN 0.731 nan 8.360 nan 0.000 0.454 13 K N 0.454 120.826 120.400 -0.047 0.000 2.097 13 K HA -0.044 4.276 4.320 0.000 0.000 0.205 13 K C 2.128 178.696 176.600 -0.053 0.000 1.050 13 K CA 1.095 57.356 56.287 -0.042 0.000 0.938 13 K CB -0.147 32.350 32.500 -0.004 0.000 0.718 13 K HN 0.176 nan 8.250 nan 0.000 0.442 14 A N 0.991 123.793 122.820 -0.030 0.000 1.933 14 A HA -0.151 4.169 4.320 0.000 0.000 0.218 14 A C 2.049 179.573 177.584 -0.100 0.000 1.175 14 A CA 1.329 53.342 52.037 -0.040 0.000 0.628 14 A CB -0.368 18.628 19.000 -0.006 0.000 0.814 14 A HN 0.260 nan 8.150 nan 0.000 0.444 15 M N 0.508 120.034 119.600 -0.123 0.000 2.086 15 M HA -0.120 4.360 4.480 0.000 0.000 0.261 15 M C 1.678 177.829 176.300 -0.249 0.000 1.067 15 M CA 1.258 56.460 55.300 -0.163 0.000 1.116 15 M CB -1.789 30.717 32.600 -0.156 0.000 1.348 15 M HN 0.413 nan 8.290 nan 0.000 0.407 16 N N 0.907 119.426 118.700 -0.303 0.000 2.149 16 N HA -0.165 4.575 4.740 0.000 0.000 0.188 16 N C 1.279 176.597 175.510 -0.319 0.000 1.019 16 N CA 1.444 54.190 53.050 -0.507 0.000 0.857 16 N CB -0.475 37.792 38.487 -0.366 0.000 0.997 16 N HN 0.366 nan 8.380 nan 0.000 0.426 17 D N 0.560 120.870 120.400 -0.151 0.000 2.144 17 D HA -0.070 4.570 4.640 0.000 0.000 0.200 17 D C 1.980 178.252 176.300 -0.047 0.000 0.978 17 D CA 0.496 54.461 54.000 -0.059 0.000 0.833 17 D CB -0.091 40.683 40.800 -0.043 0.000 0.961 17 D HN 0.234 nan 8.370 nan 0.000 0.470 18 M N 0.321 119.868 119.600 -0.088 0.000 2.077 18 M HA -0.149 4.331 4.480 0.000 0.000 0.261 18 M C 0.967 177.250 176.300 -0.028 0.000 1.070 18 M CA 1.601 56.862 55.300 -0.064 0.000 1.125 18 M CB 0.122 32.667 32.600 -0.092 0.000 1.339 18 M HN -0.154 nan 8.290 nan 0.000 0.409 19 D N -0.164 120.187 120.400 -0.081 0.000 2.117 19 D HA -0.105 4.535 4.640 0.000 0.000 0.198 19 D C 1.822 178.314 176.300 0.320 0.000 0.982 19 D CA 1.537 55.553 54.000 0.025 0.000 0.828 19 D CB -0.256 40.463 40.800 -0.134 0.000 0.967 19 D HN 0.507 nan 8.370 nan 0.000 0.464 20 F N -0.004 119.941 119.950 -0.008 0.000 2.656 20 F HA 0.162 4.689 4.527 0.000 0.000 0.291 20 F C 1.920 177.717 175.800 -0.004 0.000 1.122 20 F CA 0.016 58.013 58.000 -0.005 0.000 1.427 20 F CB 0.527 39.524 39.000 -0.005 0.000 1.125 20 F HN -0.205 nan 8.300 nan 0.000 0.583 21 Q N -0.232 119.671 119.800 0.171 0.000 2.149 21 Q HA 0.073 4.413 4.340 0.000 0.000 0.221 21 Q C -0.357 175.678 176.000 0.059 0.000 0.807 21 Q CA -0.150 55.711 55.803 0.097 0.000 1.000 21 Q CB 0.597 29.381 28.738 0.077 0.000 1.157 21 Q HN 0.167 nan 8.270 nan 0.000 0.487 22 N N 1.775 120.507 118.700 0.054 0.000 2.740 22 N HA -0.165 4.575 4.740 0.000 0.000 0.248 22 N C -1.444 174.078 175.510 0.020 0.000 1.062 22 N CA 0.885 53.955 53.050 0.033 0.000 0.704 22 N CB -0.526 37.982 38.487 0.036 0.000 0.968 22 N HN 0.182 nan 8.380 nan 0.000 0.547 23 K N 0.073 120.477 120.400 0.006 0.000 2.259 23 K HA 0.624 4.944 4.320 0.000 0.000 0.249 23 K C -0.398 176.177 176.600 -0.042 0.000 0.942 23 K CA -0.755 55.531 56.287 -0.002 0.000 0.816 23 K CB 1.563 34.064 32.500 0.001 0.000 1.155 23 K HN 0.046 nan 8.250 nan 0.000 0.428 24 L N 2.249 123.446 121.223 -0.043 0.000 2.365 24 L HA 0.393 4.733 4.340 0.000 0.000 0.273 24 L C -0.571 176.163 176.870 -0.227 0.000 1.000 24 L CA -0.780 53.952 54.840 -0.180 0.000 0.819 24 L CB 2.028 43.992 42.059 -0.158 0.000 1.284 24 L HN 0.473 nan 8.230 nan 0.000 0.418 25 Q N 2.409 121.971 119.800 -0.398 0.000 2.293 25 Q HA 0.621 4.961 4.340 0.000 0.000 0.261 25 Q C -1.565 174.144 176.000 -0.486 0.000 0.960 25 Q CA -0.438 55.208 55.803 -0.262 0.000 0.882 25 Q CB 2.314 31.000 28.738 -0.088 0.000 1.275 25 Q HN 0.338 nan 8.270 nan 0.000 0.445 26 F N 0.127 120.068 119.950 -0.014 0.000 2.603 26 F HA 0.668 5.195 4.527 0.000 0.000 0.317 26 F C -0.223 175.529 175.800 -0.079 0.000 1.066 26 F CA -1.149 56.837 58.000 -0.023 0.000 0.941 26 F CB 1.535 40.513 39.000 -0.036 0.000 1.291 26 F HN 0.472 nan 8.300 nan 0.000 0.472 27 A N 1.786 124.624 122.820 0.031 0.000 2.249 27 A HA 0.738 5.058 4.320 0.000 0.000 0.314 27 A C -0.705 176.833 177.584 -0.076 0.000 1.290 27 A CA -0.528 51.426 52.037 -0.138 0.000 0.893 27 A CB 0.270 18.951 19.000 -0.532 0.000 1.165 27 A HN 0.845 nan 8.150 nan 0.000 0.530 28 V N 0.024 119.926 119.914 -0.020 0.000 3.113 28 V HA 0.570 4.690 4.120 0.000 0.000 0.316 28 V C -0.122 175.967 176.094 -0.009 0.000 1.125 28 V CA -1.107 61.199 62.300 0.010 0.000 1.026 28 V CB 1.667 33.508 31.823 0.029 0.000 1.080 28 V HN 0.749 nan 8.190 nan 0.000 0.444 29 D N 1.909 122.322 120.400 0.022 0.000 2.390 29 D HA 0.025 4.665 4.640 0.000 0.000 0.249 29 D C 0.831 177.023 176.300 -0.180 0.000 1.144 29 D CA 0.401 54.338 54.000 -0.105 0.000 0.880 29 D CB 1.399 42.098 40.800 -0.168 0.000 1.182 29 D HN 0.872 nan 8.370 nan 0.000 0.451 30 D N 3.375 123.649 120.400 -0.209 0.000 2.403 30 D HA -0.175 4.465 4.640 0.000 0.000 0.227 30 D C 0.895 177.067 176.300 -0.213 0.000 0.995 30 D CA 0.469 54.365 54.000 -0.172 0.000 0.928 30 D CB 0.018 40.734 40.800 -0.139 0.000 0.887 30 D HN 0.432 nan 8.370 nan 0.000 0.529 31 R N 0.287 120.551 120.500 -0.393 0.000 2.300 31 R HA 0.305 4.645 4.340 0.000 0.000 0.199 31 R C 0.790 177.046 176.300 -0.074 0.000 0.920 31 R CA 0.026 55.924 56.100 -0.337 0.000 1.046 31 R CB 0.484 30.390 30.300 -0.657 0.000 0.984 31 R HN 0.056 nan 8.270 nan 0.000 0.493 32 A N 1.971 124.787 122.820 -0.007 0.000 2.362 32 A HA 0.311 4.631 4.320 0.000 0.000 0.276 32 A C 0.513 178.151 177.584 0.090 0.000 1.153 32 A CA -0.453 51.699 52.037 0.191 0.000 0.813 32 A CB 0.479 19.622 19.000 0.239 0.000 1.081 32 A HN 0.290 nan 8.150 nan 0.000 0.507 33 S N 2.507 118.264 115.700 0.095 0.000 2.645 33 S HA 0.276 4.746 4.470 0.000 0.000 0.266 33 S C 0.887 175.510 174.600 0.039 0.000 1.258 33 S CA -0.260 57.971 58.200 0.052 0.000 0.990 33 S CB 0.812 64.041 63.200 0.049 0.000 0.967 33 S HN 0.656 nan 8.310 nan 0.000 0.556 34 K N 0.824 121.238 120.400 0.024 0.000 2.063 34 K HA -0.071 4.249 4.320 0.000 0.000 0.208 34 K C 2.301 178.910 176.600 0.014 0.000 1.048 34 K CA 1.471 57.768 56.287 0.017 0.000 0.928 34 K CB -1.042 31.466 32.500 0.013 0.000 0.713 34 K HN 0.808 nan 8.250 nan 0.000 0.442 35 G N 1.583 110.393 108.800 0.016 0.000 2.446 35 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 35 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 35 G C 1.178 176.082 174.900 0.008 0.000 1.168 35 G CA 0.947 46.054 45.100 0.011 0.000 0.771 35 G HN 0.357 nan 8.290 nan 0.000 0.551 36 E N -0.070 120.142 120.200 0.020 0.000 2.077 36 E HA -0.080 4.270 4.350 0.000 0.000 0.193 36 E C 2.713 179.314 176.600 0.002 0.000 0.989 36 E CA 0.922 57.332 56.400 0.017 0.000 0.800 36 E CB -0.172 29.563 29.700 0.058 0.000 0.746 36 E HN 0.308 nan 8.360 nan 0.000 0.452 37 V N 1.525 121.443 119.914 0.007 0.000 2.343 37 V HA -0.280 3.840 4.120 0.000 0.000 0.247 37 V C 2.342 178.405 176.094 -0.051 0.000 1.051 37 V CA 1.813 64.096 62.300 -0.027 0.000 1.036 37 V CB -0.718 31.097 31.823 -0.014 0.000 0.654 37 V HN 0.321 nan 8.190 nan 0.000 0.451 38 A N 0.149 122.955 122.820 -0.024 0.000 1.865 38 A HA -0.265 4.055 4.320 0.000 0.000 0.217 38 A C 2.019 179.589 177.584 -0.023 0.000 1.191 38 A CA 2.166 54.191 52.037 -0.019 0.000 0.623 38 A CB -0.729 18.268 19.000 -0.004 0.000 0.826 38 A HN 0.547 nan 8.150 nan 0.000 0.444 39 D N 0.105 120.493 120.400 -0.020 0.000 2.087 39 D HA -0.100 4.540 4.640 0.000 0.000 0.192 39 D C 2.311 178.594 176.300 -0.028 0.000 0.993 39 D CA 1.763 55.750 54.000 -0.021 0.000 0.828 39 D CB -0.813 39.973 40.800 -0.023 0.000 0.968 39 D HN 0.406 nan 8.370 nan 0.000 0.448 40 A N 0.897 123.692 122.820 -0.043 0.000 1.903 40 A HA -0.225 4.096 4.320 0.000 0.000 0.219 40 A C 2.602 180.164 177.584 -0.037 0.000 1.191 40 A CA 1.982 53.988 52.037 -0.051 0.000 0.638 40 A CB -0.981 17.980 19.000 -0.064 0.000 0.823 40 A HN 0.177 nan 8.150 nan 0.000 0.451 41 V N -0.062 119.811 119.914 -0.069 0.000 2.343 41 V HA -0.273 3.847 4.120 0.000 0.000 0.247 41 V C 2.431 178.592 176.094 0.112 0.000 1.051 41 V CA 2.317 64.591 62.300 -0.043 0.000 1.036 41 V CB -0.849 30.860 31.823 -0.190 0.000 0.654 41 V HN 0.663 nan 8.190 nan 0.000 0.451 42 E N 0.022 120.251 120.200 0.049 0.000 2.047 42 E HA -0.235 4.115 4.350 0.000 0.000 0.191 42 E C 2.194 178.831 176.600 0.062 0.000 0.987 42 E CA 1.454 57.892 56.400 0.064 0.000 0.799 42 E CB -0.204 29.514 29.700 0.029 0.000 0.752 42 E HN 0.690 nan 8.360 nan 0.000 0.449 43 E N 0.546 120.759 120.200 0.022 0.000 2.204 43 E HA -0.180 4.170 4.350 0.000 0.000 0.195 43 E C 2.119 178.695 176.600 -0.040 0.000 0.990 43 E CA 0.640 57.035 56.400 -0.009 0.000 0.821 43 E CB 0.067 29.750 29.700 -0.028 0.000 0.750 43 E HN 0.167 nan 8.360 nan 0.000 0.477 44 Q N -0.801 118.974 119.800 -0.043 0.000 2.302 44 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 44 Q C 0.836 176.565 176.000 -0.453 0.000 0.936 44 Q CA 1.034 56.681 55.803 -0.259 0.000 0.886 44 Q CB 0.381 28.911 28.738 -0.348 0.000 0.986 44 Q HN 0.459 nan 8.270 nan 0.000 0.487 45 Y N -0.347 119.956 120.300 0.005 0.000 2.500 45 Y HA 0.190 4.740 4.550 0.000 0.000 0.246 45 Y C -0.090 175.824 175.900 0.024 0.000 1.146 45 Y CA -0.821 57.298 58.100 0.031 0.000 1.230 45 Y CB 0.759 39.259 38.460 0.066 0.000 1.214 45 Y HN -0.009 nan 8.280 nan 0.000 0.526 46 D N 1.823 122.294 120.400 0.120 0.000 2.956 46 D HA -0.126 4.514 4.640 0.000 0.000 0.240 46 D C -0.684 175.670 176.300 0.090 0.000 1.141 46 D CA 1.022 55.068 54.000 0.076 0.000 0.820 46 D CB -0.708 40.120 40.800 0.047 0.000 0.988 46 D HN 0.260 nan 8.370 nan 0.000 0.417 47 V N -1.402 118.567 119.914 0.092 0.000 3.103 47 V HA 0.811 4.931 4.120 0.000 0.000 0.311 47 V C 0.072 176.198 176.094 0.053 0.000 1.322 47 V CA -0.584 61.761 62.300 0.075 0.000 1.063 47 V CB 2.236 34.112 31.823 0.088 0.000 1.090 47 V HN 0.110 nan 8.190 nan 0.000 0.462 48 T N 1.201 115.780 114.554 0.042 0.000 2.809 48 T HA 0.576 4.926 4.350 0.000 0.000 0.296 48 T C -0.473 174.244 174.700 0.030 0.000 1.015 48 T CA -0.213 61.906 62.100 0.031 0.000 0.954 48 T CB 1.072 69.955 68.868 0.026 0.000 0.950 48 T HN 0.690 nan 8.240 nan 0.000 0.450 49 V N 4.589 124.518 119.914 0.026 0.000 2.427 49 V HA 0.147 4.267 4.120 0.000 0.000 0.268 49 V C 1.181 177.287 176.094 0.020 0.000 1.046 49 V CA -0.109 62.205 62.300 0.023 0.000 0.970 49 V CB 1.010 32.843 31.823 0.016 0.000 1.001 49 V HN 0.824 nan 8.190 nan 0.000 0.476 50 E N 2.974 123.187 120.200 0.022 0.000 2.140 50 E HA 0.064 4.414 4.350 0.000 0.000 0.191 50 E C 0.626 177.237 176.600 0.017 0.000 0.973 50 E CA 0.524 56.935 56.400 0.018 0.000 0.829 50 E CB 0.548 30.259 29.700 0.019 0.000 0.781 50 E HN 0.777 nan 8.360 nan 0.000 0.466 51 Q N -0.282 119.529 119.800 0.020 0.000 2.426 51 Q HA 0.394 4.734 4.340 0.000 0.000 0.278 51 Q C -1.920 174.093 176.000 0.022 0.000 1.007 51 Q CA -0.427 55.387 55.803 0.018 0.000 0.850 51 Q CB 2.279 31.027 28.738 0.017 0.000 1.427 51 Q HN -0.132 nan 8.270 nan 0.000 0.391 52 V N 3.012 122.938 119.914 0.019 0.000 2.588 52 V HA 0.560 4.680 4.120 0.000 0.000 0.304 52 V C -0.722 175.382 176.094 0.017 0.000 1.042 52 V CA -0.761 61.553 62.300 0.023 0.000 0.877 52 V CB 2.012 33.846 31.823 0.020 0.000 0.996 52 V HN 0.759 nan 8.190 nan 0.000 0.425 53 N N 1.979 120.689 118.700 0.017 0.000 2.284 53 N HA 0.689 5.429 4.740 0.000 0.000 0.300 53 N C -0.686 174.826 175.510 0.004 0.000 1.047 53 N CA -0.378 52.677 53.050 0.008 0.000 0.821 53 N CB 2.911 41.401 38.487 0.005 0.000 1.337 53 N HN 0.834 nan 8.380 nan 0.000 0.482 54 T N -1.202 113.351 114.554 -0.003 0.000 2.930 54 T HA 0.499 4.849 4.350 0.000 0.000 0.290 54 T C -0.664 174.023 174.700 -0.021 0.000 1.052 54 T CA -0.768 61.325 62.100 -0.011 0.000 1.017 54 T CB 2.675 71.539 68.868 -0.007 0.000 1.137 54 T HN 0.479 nan 8.240 nan 0.000 0.511 55 Q N 0.901 120.682 119.800 -0.032 0.000 2.327 55 Q HA 0.242 4.582 4.340 0.000 0.000 0.265 55 Q C -1.788 174.186 176.000 -0.043 0.000 0.993 55 Q CA -0.679 55.102 55.803 -0.037 0.000 0.885 55 Q CB 1.695 30.405 28.738 -0.047 0.000 1.379 55 Q HN 0.732 nan 8.270 nan 0.000 0.408 56 N N 2.509 121.187 118.700 -0.036 0.000 2.420 56 N HA 0.226 4.966 4.740 0.000 0.000 0.249 56 N C -0.868 174.622 175.510 -0.034 0.000 1.033 56 N CA 0.158 53.186 53.050 -0.037 0.000 0.944 56 N CB 1.600 40.066 38.487 -0.034 0.000 1.113 56 N HN 0.498 nan 8.380 nan 0.000 0.502 57 T N 2.277 116.810 114.554 -0.036 0.000 2.882 57 T HA 0.159 4.509 4.350 0.000 0.000 0.287 57 T C 1.741 176.432 174.700 -0.015 0.000 1.014 57 T CA -0.372 61.711 62.100 -0.028 0.000 1.049 57 T CB 0.721 69.569 68.868 -0.034 0.000 1.001 57 T HN 0.238 nan 8.240 nan 0.000 0.525 58 M N 1.909 121.505 119.600 -0.007 0.000 2.747 58 M HA 0.061 4.541 4.480 0.000 0.000 0.221 58 M C 0.277 176.581 176.300 0.006 0.000 1.107 58 M CA 0.516 55.815 55.300 -0.002 0.000 1.031 58 M CB -1.073 31.528 32.600 0.001 0.000 1.727 58 M HN 0.445 nan 8.290 nan 0.000 0.517 59 D N -0.713 119.693 120.400 0.010 0.000 2.407 59 D HA 0.283 4.923 4.640 0.000 0.000 0.208 59 D C 1.522 177.830 176.300 0.015 0.000 1.083 59 D CA 0.804 54.818 54.000 0.022 0.000 0.844 59 D CB 0.672 41.500 40.800 0.046 0.000 0.967 59 D HN 0.446 nan 8.370 nan 0.000 0.506 60 G N 0.808 109.608 108.800 0.000 0.000 2.175 60 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 60 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 60 G C 0.236 175.126 174.900 -0.018 0.000 0.982 60 G CA -0.033 45.061 45.100 -0.010 0.000 0.641 60 G HN 0.362 nan 8.290 nan 0.000 0.527 61 E N -0.426 119.767 120.200 -0.011 0.000 2.299 61 E HA 0.597 4.947 4.350 0.000 0.000 0.260 61 E C -0.333 176.245 176.600 -0.038 0.000 0.944 61 E CA -0.982 55.405 56.400 -0.021 0.000 0.815 61 E CB 1.699 31.403 29.700 0.007 0.000 1.252 61 E HN 0.149 nan 8.360 nan 0.000 0.418 62 K N 1.505 121.876 120.400 -0.048 0.000 2.159 62 K HA 0.258 4.578 4.320 0.000 0.000 0.266 62 K C -0.983 175.583 176.600 -0.055 0.000 0.975 62 K CA -0.474 55.783 56.287 -0.051 0.000 0.865 62 K CB 1.136 33.606 32.500 -0.050 0.000 1.087 62 K HN 0.271 nan 8.250 nan 0.000 0.446 63 K N 2.384 122.741 120.400 -0.073 0.000 2.244 63 K HA 0.522 4.842 4.320 0.000 0.000 0.260 63 K C -1.713 174.857 176.600 -0.050 0.000 0.951 63 K CA -0.665 55.561 56.287 -0.102 0.000 0.826 63 K CB 1.780 34.151 32.500 -0.216 0.000 1.108 63 K HN 0.646 nan 8.250 nan 0.000 0.433 64 A N 3.457 126.278 122.820 0.002 0.000 2.330 64 A HA 0.470 4.790 4.320 0.000 0.000 0.313 64 A C -1.129 176.500 177.584 0.075 0.000 1.124 64 A CA -0.725 51.339 52.037 0.046 0.000 0.774 64 A CB 1.408 20.455 19.000 0.078 0.000 1.198 64 A HN 0.453 nan 8.150 nan 0.000 0.465 65 V N 3.820 123.758 119.914 0.040 0.000 2.304 65 V HA 0.271 4.391 4.120 0.000 0.000 0.269 65 V C -0.204 175.926 176.094 0.060 0.000 1.036 65 V CA -0.371 61.949 62.300 0.033 0.000 0.840 65 V CB 0.847 32.672 31.823 0.003 0.000 1.036 65 V HN 0.589 nan 8.190 nan 0.000 0.466 66 V N 5.825 125.802 119.914 0.105 0.000 2.350 66 V HA 0.433 4.553 4.120 0.000 0.000 0.276 66 V C 0.412 176.547 176.094 0.068 0.000 1.028 66 V CA -0.635 61.726 62.300 0.101 0.000 0.860 66 V CB 1.292 33.215 31.823 0.168 0.000 0.990 66 V HN 0.824 nan 8.190 nan 0.000 0.453 67 R N 4.836 125.363 120.500 0.044 0.000 2.297 67 R HA 0.614 4.954 4.340 0.000 0.000 0.308 67 R C -0.857 175.463 176.300 0.034 0.000 1.029 67 R CA -0.528 55.593 56.100 0.034 0.000 0.929 67 R CB 0.770 31.086 30.300 0.027 0.000 1.046 67 R HN 0.683 nan 8.270 nan 0.000 0.461 68 L N 2.328 123.570 121.223 0.032 0.000 2.416 68 L HA 0.364 4.704 4.340 0.000 0.000 0.262 68 L C 0.586 177.472 176.870 0.028 0.000 1.093 68 L CA -0.858 54.001 54.840 0.031 0.000 0.801 68 L CB 1.638 43.717 42.059 0.032 0.000 1.191 68 L HN 0.746 nan 8.230 nan 0.000 0.459 69 S N -0.917 114.799 115.700 0.027 0.000 2.592 69 S HA 0.097 4.567 4.470 0.000 0.000 0.271 69 S C 0.675 175.289 174.600 0.023 0.000 1.326 69 S CA -0.642 57.572 58.200 0.023 0.000 1.024 69 S CB 0.974 64.186 63.200 0.021 0.000 0.921 69 S HN 0.668 nan 8.310 nan 0.000 0.527 70 E N 0.350 120.562 120.200 0.021 0.000 2.333 70 E HA -0.207 4.143 4.350 0.000 0.000 0.200 70 E C 1.125 177.738 176.600 0.020 0.000 1.010 70 E CA 1.035 57.447 56.400 0.020 0.000 0.841 70 E CB -0.073 29.637 29.700 0.016 0.000 0.757 70 E HN 0.724 nan 8.360 nan 0.000 0.508 71 D N 0.745 121.158 120.400 0.021 0.000 2.183 71 D HA -0.081 4.559 4.640 0.000 0.000 0.203 71 D C 0.162 176.477 176.300 0.025 0.000 0.969 71 D CA 0.694 54.707 54.000 0.021 0.000 0.842 71 D CB 0.306 41.119 40.800 0.020 0.000 0.957 71 D HN 0.077 nan 8.370 nan 0.000 0.484 72 D N 0.289 120.706 120.400 0.029 0.000 2.268 72 D HA 0.163 4.803 4.640 0.000 0.000 0.249 72 D C -0.555 175.764 176.300 0.032 0.000 1.008 72 D CA -0.288 53.733 54.000 0.034 0.000 0.939 72 D CB 1.718 42.542 40.800 0.039 0.000 1.170 72 D HN 0.003 nan 8.370 nan 0.000 0.468 73 D N 0.127 120.547 120.400 0.033 0.000 2.469 73 D HA 0.304 4.944 4.640 0.000 0.000 0.251 73 D C 0.551 176.867 176.300 0.026 0.000 1.173 73 D CA -0.590 53.428 54.000 0.030 0.000 0.882 73 D CB 1.760 42.578 40.800 0.030 0.000 1.129 73 D HN 0.325 nan 8.370 nan 0.000 0.549 74 A N 4.096 126.926 122.820 0.017 0.000 1.873 74 A HA -0.282 4.038 4.320 0.000 0.000 0.218 74 A C 1.913 179.494 177.584 -0.006 0.000 1.193 74 A CA 1.701 53.736 52.037 -0.002 0.000 0.629 74 A CB -0.492 18.500 19.000 -0.012 0.000 0.826 74 A HN 0.747 nan 8.150 nan 0.000 0.447 75 Q N -0.635 119.166 119.800 0.002 0.000 2.133 75 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 75 Q C 2.038 178.044 176.000 0.010 0.000 0.991 75 Q CA 2.044 57.848 55.803 0.001 0.000 0.867 75 Q CB -0.276 28.471 28.738 0.014 0.000 0.911 75 Q HN 0.816 nan 8.270 nan 0.000 0.417 76 E N -0.222 119.991 120.200 0.022 0.000 2.076 76 E HA -0.108 4.242 4.350 0.000 0.000 0.190 76 E C 2.153 178.782 176.600 0.048 0.000 0.979 76 E CA 1.141 57.561 56.400 0.033 0.000 0.807 76 E CB 0.069 29.791 29.700 0.036 0.000 0.761 76 E HN 0.134 nan 8.360 nan 0.000 0.454 77 V N 1.655 121.600 119.914 0.053 0.000 2.392 77 V HA -0.263 3.857 4.120 0.000 0.000 0.249 77 V C 2.310 178.458 176.094 0.091 0.000 1.059 77 V CA 1.928 64.282 62.300 0.091 0.000 1.051 77 V CB -0.670 31.194 31.823 0.068 0.000 0.658 77 V HN 0.301 nan 8.190 nan 0.000 0.455 78 A N 0.514 123.350 122.820 0.026 0.000 2.016 78 A HA -0.097 4.223 4.320 0.000 0.000 0.217 78 A C 2.463 180.066 177.584 0.032 0.000 1.162 78 A CA 1.454 53.497 52.037 0.009 0.000 0.662 78 A CB -0.516 18.451 19.000 -0.055 0.000 0.812 78 A HN 0.661 nan 8.150 nan 0.000 0.450 79 S N 0.930 116.648 115.700 0.031 0.000 2.447 79 S HA -0.164 4.306 4.470 0.000 0.000 0.233 79 S C 1.737 176.362 174.600 0.042 0.000 1.006 79 S CA 0.916 59.133 58.200 0.028 0.000 0.957 79 S CB -0.465 62.749 63.200 0.023 0.000 0.773 79 S HN 0.743 nan 8.310 nan 0.000 0.507 80 R N 1.553 122.092 120.500 0.065 0.000 2.310 80 R HA 0.350 4.690 4.340 0.000 0.000 0.202 80 R C 0.869 177.214 176.300 0.074 0.000 0.933 80 R CA 0.123 56.263 56.100 0.066 0.000 1.054 80 R CB -0.793 29.552 30.300 0.075 0.000 0.985 80 R HN 0.669 nan 8.270 nan 0.000 0.489 81 I N 0.000 120.620 120.570 0.084 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.352 61.300 0.088 0.000 0.000 81 I CB 0.000 38.092 38.000 0.153 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000