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 1vqp_1_S 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 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 2 W N 3.675 124.974 121.300 -0.002 0.000 2.218 2 W HA 0.531 5.191 4.660 0.000 0.000 0.326 2 W C -0.654 175.861 176.519 -0.006 0.000 1.276 2 W CA -0.242 57.103 57.345 -0.001 0.000 1.210 2 W CB 0.020 29.480 29.460 0.000 0.000 1.143 2 W HN 0.437 nan 8.180 nan 0.000 0.563 3 D N 1.822 122.345 120.400 0.205 0.000 2.312 3 D HA 0.150 4.790 4.640 0.000 0.000 0.248 3 D C 1.096 177.546 176.300 0.249 0.000 1.086 3 D CA -0.557 53.488 54.000 0.075 0.000 0.948 3 D CB 2.698 43.534 40.800 0.059 0.000 1.162 3 D HN 0.130 nan 8.370 nan 0.000 0.446 4 V N 0.975 120.952 119.914 0.105 0.000 2.256 4 V HA -0.067 4.053 4.120 0.000 0.000 0.240 4 V C 1.221 177.386 176.094 0.118 0.000 1.036 4 V CA 0.868 63.278 62.300 0.183 0.000 1.008 4 V CB -0.100 31.755 31.823 0.053 0.000 0.648 4 V HN 0.457 nan 8.190 nan 0.000 0.453 5 I N 0.674 121.264 120.570 0.033 0.000 2.416 5 I HA 0.093 4.263 4.170 0.000 0.000 0.288 5 I C 1.134 177.302 176.117 0.085 0.000 1.051 5 I CA 0.289 61.599 61.300 0.017 0.000 1.375 5 I CB 0.907 38.873 38.000 -0.057 0.000 1.407 5 I HN 0.180 nan 8.210 nan 0.000 0.516 6 K N 4.180 124.631 120.400 0.087 0.000 2.121 6 K HA 0.112 4.432 4.320 0.000 0.000 0.203 6 K C -0.359 176.374 176.600 0.222 0.000 1.041 6 K CA 0.589 56.946 56.287 0.117 0.000 0.969 6 K CB 0.280 32.811 32.500 0.051 0.000 0.799 6 K HN 0.819 nan 8.250 nan 0.000 0.456 7 H N -3.097 116.104 119.070 0.219 0.000 2.984 7 H HA 0.275 4.831 4.556 0.000 0.000 0.298 7 H C -3.290 172.203 175.328 0.274 0.000 1.378 7 H CA -1.931 54.254 56.048 0.227 0.000 1.241 7 H CB 0.445 30.288 29.762 0.134 0.000 1.894 7 H HN -0.245 nan 8.280 nan 0.000 0.511 8 P HA 0.066 nan 4.420 nan 0.000 0.268 8 P C -0.659 176.741 177.300 0.166 0.000 1.205 8 P CA 0.084 63.227 63.100 0.071 0.000 0.771 8 P CB 0.294 31.988 31.700 -0.010 0.000 0.858 9 H N 3.429 122.449 119.070 -0.083 0.000 2.690 9 H HA 0.294 4.850 4.556 0.000 0.000 0.289 9 H C -1.017 174.275 175.328 -0.059 0.000 1.089 9 H CA -0.408 55.635 56.048 -0.007 0.000 1.299 9 H CB 0.540 30.272 29.762 -0.049 0.000 1.405 9 H HN 0.109 nan 8.280 nan 0.000 0.463 10 V N 6.825 126.606 119.914 -0.221 0.000 2.313 10 V HA 0.437 4.557 4.120 0.000 0.000 0.278 10 V C -0.502 175.467 176.094 -0.209 0.000 1.017 10 V CA 0.146 62.343 62.300 -0.172 0.000 0.823 10 V CB 0.989 32.744 31.823 -0.113 0.000 1.010 10 V HN 0.971 nan 8.190 nan 0.000 0.443 11 T N 1.590 116.057 114.554 -0.144 0.000 2.787 11 T HA 0.515 4.865 4.350 0.000 0.000 0.297 11 T C 0.604 175.265 174.700 -0.064 0.000 1.221 11 T CA -0.077 61.961 62.100 -0.103 0.000 1.006 11 T CB 1.711 70.536 68.868 -0.071 0.000 1.328 11 T HN 0.441 nan 8.240 nan 0.000 0.509 12 E N 0.701 120.870 120.200 -0.051 0.000 2.097 12 E HA -0.105 4.245 4.350 0.000 0.000 0.196 12 E C 1.910 178.474 176.600 -0.060 0.000 1.000 12 E CA 1.466 57.833 56.400 -0.055 0.000 0.804 12 E CB -0.160 29.518 29.700 -0.037 0.000 0.740 12 E HN 0.704 nan 8.360 nan 0.000 0.454 13 K N 0.376 120.759 120.400 -0.028 0.000 2.097 13 K HA -0.061 4.259 4.320 0.000 0.000 0.205 13 K C 2.105 178.680 176.600 -0.042 0.000 1.050 13 K CA 1.093 57.366 56.287 -0.024 0.000 0.938 13 K CB -0.129 32.377 32.500 0.012 0.000 0.718 13 K HN 0.179 nan 8.250 nan 0.000 0.442 14 A N 1.003 123.810 122.820 -0.022 0.000 1.898 14 A HA -0.151 4.169 4.320 0.000 0.000 0.216 14 A C 2.061 179.581 177.584 -0.107 0.000 1.181 14 A CA 1.364 53.377 52.037 -0.040 0.000 0.620 14 A CB -0.364 18.635 19.000 -0.001 0.000 0.819 14 A HN 0.240 nan 8.150 nan 0.000 0.442 15 M N 0.501 120.026 119.600 -0.125 0.000 2.108 15 M HA -0.128 4.352 4.480 0.000 0.000 0.261 15 M C 1.668 177.805 176.300 -0.271 0.000 1.066 15 M CA 1.213 56.411 55.300 -0.171 0.000 1.107 15 M CB -1.759 30.749 32.600 -0.152 0.000 1.356 15 M HN 0.415 nan 8.290 nan 0.000 0.406 16 N N 0.888 119.404 118.700 -0.308 0.000 2.084 16 N HA -0.150 4.590 4.740 0.000 0.000 0.190 16 N C 1.314 176.594 175.510 -0.384 0.000 1.030 16 N CA 1.380 54.105 53.050 -0.543 0.000 0.849 16 N CB -0.521 37.757 38.487 -0.349 0.000 1.012 16 N HN 0.309 nan 8.380 nan 0.000 0.423 17 D N 0.664 120.960 120.400 -0.174 0.000 2.182 17 D HA -0.128 4.512 4.640 0.000 0.000 0.201 17 D C 1.901 178.150 176.300 -0.085 0.000 0.986 17 D CA 0.570 54.521 54.000 -0.080 0.000 0.847 17 D CB -0.096 40.672 40.800 -0.055 0.000 0.942 17 D HN 0.285 nan 8.370 nan 0.000 0.467 18 M N -0.095 119.423 119.600 -0.136 0.000 2.193 18 M HA -0.108 4.372 4.480 0.000 0.000 0.265 18 M C 0.814 177.057 176.300 -0.095 0.000 1.071 18 M CA 1.385 56.617 55.300 -0.112 0.000 1.140 18 M CB 0.293 32.815 32.600 -0.131 0.000 1.369 18 M HN -0.180 nan 8.290 nan 0.000 0.423 19 D N -0.139 120.149 120.400 -0.186 0.000 2.162 19 D HA -0.047 4.593 4.640 0.000 0.000 0.203 19 D C 1.782 178.181 176.300 0.166 0.000 0.967 19 D CA 1.419 55.354 54.000 -0.108 0.000 0.840 19 D CB -0.189 40.430 40.800 -0.302 0.000 0.972 19 D HN 0.480 nan 8.370 nan 0.000 0.482 20 F N 0.267 120.211 119.950 -0.011 0.000 2.582 20 F HA 0.156 4.683 4.527 0.000 0.000 0.290 20 F C 1.931 177.727 175.800 -0.007 0.000 1.115 20 F CA 0.090 58.085 58.000 -0.008 0.000 1.445 20 F CB 0.425 39.420 39.000 -0.007 0.000 1.126 20 F HN -0.225 nan 8.300 nan 0.000 0.574 21 Q N -0.125 119.771 119.800 0.161 0.000 2.149 21 Q HA 0.080 4.420 4.340 0.000 0.000 0.221 21 Q C -0.284 175.745 176.000 0.049 0.000 0.807 21 Q CA -0.181 55.676 55.803 0.091 0.000 1.000 21 Q CB 0.522 29.305 28.738 0.074 0.000 1.157 21 Q HN 0.180 nan 8.270 nan 0.000 0.487 22 N N 1.739 120.463 118.700 0.039 0.000 2.735 22 N HA -0.178 4.562 4.740 0.000 0.000 0.248 22 N C -1.413 174.099 175.510 0.003 0.000 1.083 22 N CA 0.916 53.976 53.050 0.017 0.000 0.703 22 N CB -0.519 37.983 38.487 0.025 0.000 1.005 22 N HN 0.194 nan 8.380 nan 0.000 0.550 23 K N 0.067 120.461 120.400 -0.011 0.000 2.203 23 K HA 0.612 4.932 4.320 0.000 0.000 0.251 23 K C -0.255 176.308 176.600 -0.063 0.000 0.944 23 K CA -0.713 55.563 56.287 -0.018 0.000 0.829 23 K CB 1.519 34.013 32.500 -0.010 0.000 1.125 23 K HN 0.057 nan 8.250 nan 0.000 0.430 24 L N 2.141 123.323 121.223 -0.068 0.000 2.362 24 L HA 0.402 4.742 4.340 0.000 0.000 0.271 24 L C -0.565 176.162 176.870 -0.238 0.000 1.002 24 L CA -0.834 53.880 54.840 -0.209 0.000 0.818 24 L CB 2.072 43.990 42.059 -0.235 0.000 1.298 24 L HN 0.490 nan 8.230 nan 0.000 0.420 25 Q N 2.093 121.650 119.800 -0.405 0.000 2.312 25 Q HA 0.633 4.973 4.340 0.000 0.000 0.263 25 Q C -1.658 174.060 176.000 -0.470 0.000 0.995 25 Q CA -0.486 55.160 55.803 -0.262 0.000 0.853 25 Q CB 2.574 31.252 28.738 -0.100 0.000 1.300 25 Q HN 0.328 nan 8.270 nan 0.000 0.448 26 F N 0.186 120.131 119.950 -0.009 0.000 2.588 26 F HA 0.650 5.177 4.527 0.000 0.000 0.314 26 F C -0.165 175.586 175.800 -0.082 0.000 1.069 26 F CA -1.131 56.858 58.000 -0.017 0.000 0.931 26 F CB 1.540 40.534 39.000 -0.009 0.000 1.260 26 F HN 0.492 nan 8.300 nan 0.000 0.465 27 A N 1.912 124.735 122.820 0.006 0.000 2.289 27 A HA 0.750 5.070 4.320 0.000 0.000 0.298 27 A C -0.600 176.946 177.584 -0.062 0.000 1.208 27 A CA -0.443 51.501 52.037 -0.155 0.000 0.845 27 A CB 0.354 18.986 19.000 -0.613 0.000 1.125 27 A HN 0.953 nan 8.150 nan 0.000 0.517 28 V N 0.007 119.913 119.914 -0.013 0.000 3.141 28 V HA 0.556 4.676 4.120 0.000 0.000 0.312 28 V C -0.287 175.813 176.094 0.010 0.000 1.157 28 V CA -1.119 61.194 62.300 0.022 0.000 1.041 28 V CB 1.757 33.604 31.823 0.040 0.000 1.071 28 V HN 0.777 nan 8.190 nan 0.000 0.441 29 D N 2.130 122.558 120.400 0.046 0.000 2.417 29 D HA 0.018 4.658 4.640 0.000 0.000 0.250 29 D C 0.905 177.122 176.300 -0.139 0.000 1.166 29 D CA 0.548 54.514 54.000 -0.056 0.000 0.881 29 D CB 1.326 42.110 40.800 -0.027 0.000 1.164 29 D HN 0.881 nan 8.370 nan 0.000 0.467 30 D N 3.505 123.798 120.400 -0.178 0.000 2.384 30 D HA -0.183 4.457 4.640 0.000 0.000 0.222 30 D C 0.920 177.099 176.300 -0.200 0.000 0.976 30 D CA 0.485 54.393 54.000 -0.153 0.000 0.915 30 D CB 0.054 40.778 40.800 -0.127 0.000 0.896 30 D HN 0.433 nan 8.370 nan 0.000 0.523 31 R N 0.276 120.545 120.500 -0.384 0.000 2.300 31 R HA 0.286 4.626 4.340 0.000 0.000 0.199 31 R C 0.901 177.153 176.300 -0.080 0.000 0.920 31 R CA 0.068 55.947 56.100 -0.368 0.000 1.046 31 R CB 0.429 30.256 30.300 -0.790 0.000 0.984 31 R HN 0.068 nan 8.270 nan 0.000 0.493 32 A N 1.853 124.682 122.820 0.016 0.000 2.401 32 A HA 0.295 4.615 4.320 0.000 0.000 0.259 32 A C 0.526 178.174 177.584 0.106 0.000 1.103 32 A CA -0.376 51.797 52.037 0.226 0.000 0.789 32 A CB 0.481 19.632 19.000 0.252 0.000 1.035 32 A HN 0.291 nan 8.150 nan 0.000 0.491 33 S N 2.143 117.907 115.700 0.107 0.000 2.707 33 S HA 0.335 4.805 4.470 0.000 0.000 0.276 33 S C 0.843 175.469 174.600 0.043 0.000 1.179 33 S CA -0.385 57.850 58.200 0.058 0.000 0.992 33 S CB 0.877 64.109 63.200 0.053 0.000 1.030 33 S HN 0.648 nan 8.310 nan 0.000 0.554 34 K N 0.454 120.871 120.400 0.028 0.000 2.057 34 K HA -0.055 4.265 4.320 0.000 0.000 0.207 34 K C 2.233 178.844 176.600 0.018 0.000 1.049 34 K CA 1.409 57.709 56.287 0.021 0.000 0.931 34 K CB -0.944 31.566 32.500 0.017 0.000 0.714 34 K HN 0.797 nan 8.250 nan 0.000 0.440 35 G N 1.467 110.278 108.800 0.019 0.000 2.402 35 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 35 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 35 G C 1.159 176.064 174.900 0.008 0.000 1.162 35 G CA 0.613 45.720 45.100 0.012 0.000 0.777 35 G HN 0.322 nan 8.290 nan 0.000 0.539 36 E N -0.055 120.157 120.200 0.019 0.000 2.204 36 E HA -0.050 4.300 4.350 0.000 0.000 0.194 36 E C 2.626 179.227 176.600 0.000 0.000 0.989 36 E CA 0.624 57.032 56.400 0.012 0.000 0.824 36 E CB 0.004 29.732 29.700 0.047 0.000 0.756 36 E HN 0.333 nan 8.360 nan 0.000 0.477 37 V N 1.174 121.092 119.914 0.006 0.000 2.453 37 V HA -0.198 3.922 4.120 0.000 0.000 0.247 37 V C 2.262 178.329 176.094 -0.045 0.000 1.048 37 V CA 1.609 63.895 62.300 -0.024 0.000 1.049 37 V CB -0.521 31.298 31.823 -0.008 0.000 0.672 37 V HN 0.295 nan 8.190 nan 0.000 0.457 38 A N 0.273 123.083 122.820 -0.017 0.000 1.845 38 A HA -0.249 4.071 4.320 0.000 0.000 0.215 38 A C 2.026 179.600 177.584 -0.016 0.000 1.195 38 A CA 2.052 54.083 52.037 -0.010 0.000 0.616 38 A CB -0.745 18.257 19.000 0.003 0.000 0.832 38 A HN 0.518 nan 8.150 nan 0.000 0.443 39 D N 0.203 120.592 120.400 -0.017 0.000 2.106 39 D HA -0.155 4.485 4.640 0.000 0.000 0.191 39 D C 2.277 178.557 176.300 -0.033 0.000 0.997 39 D CA 1.799 55.786 54.000 -0.022 0.000 0.834 39 D CB -0.689 40.095 40.800 -0.027 0.000 0.956 39 D HN 0.423 nan 8.370 nan 0.000 0.448 40 A N 0.863 123.652 122.820 -0.051 0.000 1.892 40 A HA -0.196 4.124 4.320 0.000 0.000 0.218 40 A C 2.631 180.180 177.584 -0.059 0.000 1.188 40 A CA 1.861 53.856 52.037 -0.070 0.000 0.631 40 A CB -0.937 18.012 19.000 -0.086 0.000 0.822 40 A HN 0.171 nan 8.150 nan 0.000 0.447 41 V N 0.186 120.061 119.914 -0.065 0.000 2.343 41 V HA -0.280 3.840 4.120 0.000 0.000 0.247 41 V C 2.420 178.601 176.094 0.145 0.000 1.051 41 V CA 2.313 64.621 62.300 0.014 0.000 1.036 41 V CB -0.906 30.856 31.823 -0.101 0.000 0.654 41 V HN 0.654 nan 8.190 nan 0.000 0.451 42 E N -0.016 120.221 120.200 0.062 0.000 2.072 42 E HA -0.236 4.114 4.350 0.000 0.000 0.191 42 E C 2.149 178.777 176.600 0.047 0.000 0.985 42 E CA 1.387 57.827 56.400 0.067 0.000 0.801 42 E CB -0.169 29.550 29.700 0.031 0.000 0.750 42 E HN 0.692 nan 8.360 nan 0.000 0.452 43 E N 0.335 120.537 120.200 0.003 0.000 2.347 43 E HA -0.131 4.219 4.350 0.000 0.000 0.196 43 E C 2.042 178.594 176.600 -0.080 0.000 1.008 43 E CA 0.472 56.852 56.400 -0.034 0.000 0.852 43 E CB 0.182 29.852 29.700 -0.050 0.000 0.783 43 E HN 0.128 nan 8.360 nan 0.000 0.505 44 Q N -0.879 118.849 119.800 -0.120 0.000 2.297 44 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 44 Q C 0.678 176.368 176.000 -0.517 0.000 0.931 44 Q CA 1.016 56.593 55.803 -0.376 0.000 0.885 44 Q CB 0.437 28.812 28.738 -0.605 0.000 0.991 44 Q HN 0.441 nan 8.270 nan 0.000 0.498 45 Y N -0.078 120.228 120.300 0.010 0.000 2.588 45 Y HA 0.224 4.774 4.550 0.000 0.000 0.247 45 Y C -0.166 175.748 175.900 0.024 0.000 1.157 45 Y CA -0.964 57.156 58.100 0.033 0.000 1.215 45 Y CB 0.601 39.102 38.460 0.067 0.000 1.245 45 Y HN -0.008 nan 8.280 nan 0.000 0.534 46 D N 2.085 122.558 120.400 0.120 0.000 2.904 46 D HA -0.142 4.498 4.640 0.000 0.000 0.231 46 D C -0.600 175.756 176.300 0.094 0.000 1.185 46 D CA 1.072 55.119 54.000 0.078 0.000 0.783 46 D CB -0.582 40.248 40.800 0.051 0.000 0.961 46 D HN 0.294 nan 8.370 nan 0.000 0.409 47 V N -1.236 118.738 119.914 0.100 0.000 3.156 47 V HA 0.822 4.942 4.120 0.000 0.000 0.310 47 V C 0.051 176.180 176.094 0.058 0.000 1.234 47 V CA -0.566 61.782 62.300 0.080 0.000 1.065 47 V CB 2.337 34.215 31.823 0.091 0.000 1.088 47 V HN 0.109 nan 8.190 nan 0.000 0.451 48 T N 1.388 115.969 114.554 0.045 0.000 2.779 48 T HA 0.635 4.985 4.350 0.000 0.000 0.280 48 T C -0.491 174.229 174.700 0.033 0.000 0.987 48 T CA -0.258 61.862 62.100 0.034 0.000 0.966 48 T CB 1.273 70.157 68.868 0.027 0.000 0.933 48 T HN 0.723 nan 8.240 nan 0.000 0.442 49 V N 4.314 124.246 119.914 0.031 0.000 2.407 49 V HA 0.232 4.352 4.120 0.000 0.000 0.278 49 V C 1.004 177.113 176.094 0.024 0.000 1.037 49 V CA -0.353 61.965 62.300 0.030 0.000 0.900 49 V CB 1.404 33.244 31.823 0.028 0.000 0.983 49 V HN 0.846 nan 8.190 nan 0.000 0.459 50 E N 2.699 122.913 120.200 0.025 0.000 2.127 50 E HA 0.080 4.430 4.350 0.000 0.000 0.191 50 E C 0.572 177.184 176.600 0.020 0.000 0.964 50 E CA 0.538 56.951 56.400 0.021 0.000 0.832 50 E CB 0.583 30.295 29.700 0.020 0.000 0.790 50 E HN 0.753 nan 8.360 nan 0.000 0.465 51 Q N -0.100 119.714 119.800 0.023 0.000 2.377 51 Q HA 0.430 4.770 4.340 0.000 0.000 0.279 51 Q C -1.898 174.119 176.000 0.027 0.000 1.049 51 Q CA -0.448 55.368 55.803 0.022 0.000 0.825 51 Q CB 2.515 31.264 28.738 0.019 0.000 1.401 51 Q HN -0.137 nan 8.270 nan 0.000 0.404 52 V N 3.514 123.443 119.914 0.024 0.000 2.525 52 V HA 0.482 4.602 4.120 0.000 0.000 0.299 52 V C -0.742 175.365 176.094 0.021 0.000 1.034 52 V CA -0.774 61.543 62.300 0.029 0.000 0.863 52 V CB 1.850 33.690 31.823 0.027 0.000 0.999 52 V HN 0.756 nan 8.190 nan 0.000 0.423 53 N N 2.475 121.187 118.700 0.020 0.000 2.361 53 N HA 0.727 5.467 4.740 0.000 0.000 0.302 53 N C -0.470 175.044 175.510 0.006 0.000 1.074 53 N CA -0.360 52.696 53.050 0.010 0.000 0.850 53 N CB 2.831 41.322 38.487 0.005 0.000 1.228 53 N HN 0.788 nan 8.380 nan 0.000 0.491 54 T N -1.485 113.069 114.554 -0.001 0.000 2.907 54 T HA 0.480 4.830 4.350 0.000 0.000 0.290 54 T C -0.786 173.903 174.700 -0.019 0.000 1.066 54 T CA -0.836 61.259 62.100 -0.008 0.000 1.012 54 T CB 2.697 71.563 68.868 -0.003 0.000 1.184 54 T HN 0.465 nan 8.240 nan 0.000 0.522 55 Q N 0.778 120.561 119.800 -0.029 0.000 2.364 55 Q HA 0.229 4.569 4.340 0.000 0.000 0.257 55 Q C -1.747 174.230 176.000 -0.038 0.000 0.956 55 Q CA -0.646 55.136 55.803 -0.034 0.000 0.924 55 Q CB 1.688 30.399 28.738 -0.044 0.000 1.413 55 Q HN 0.736 nan 8.270 nan 0.000 0.418 56 N N 2.478 121.159 118.700 -0.031 0.000 2.411 56 N HA 0.207 4.947 4.740 0.000 0.000 0.259 56 N C -0.727 174.766 175.510 -0.029 0.000 1.103 56 N CA 0.290 53.320 53.050 -0.032 0.000 0.954 56 N CB 1.468 39.937 38.487 -0.030 0.000 1.085 56 N HN 0.500 nan 8.380 nan 0.000 0.485 57 T N 2.109 116.646 114.554 -0.029 0.000 2.874 57 T HA 0.180 4.530 4.350 0.000 0.000 0.281 57 T C 1.670 176.365 174.700 -0.009 0.000 0.994 57 T CA -0.412 61.676 62.100 -0.020 0.000 1.015 57 T CB 0.751 69.608 68.868 -0.019 0.000 1.028 57 T HN 0.243 nan 8.240 nan 0.000 0.523 58 M N 1.814 121.413 119.600 -0.002 0.000 2.704 58 M HA 0.100 4.580 4.480 0.000 0.000 0.215 58 M C 0.088 176.393 176.300 0.009 0.000 1.156 58 M CA 0.428 55.729 55.300 0.002 0.000 1.002 58 M CB -1.029 31.574 32.600 0.004 0.000 1.781 58 M HN 0.429 nan 8.290 nan 0.000 0.486 59 D N -0.704 119.704 120.400 0.013 0.000 2.469 59 D HA 0.301 4.941 4.640 0.000 0.000 0.213 59 D C 1.432 177.741 176.300 0.015 0.000 1.135 59 D CA 0.533 54.546 54.000 0.023 0.000 0.834 59 D CB 0.691 41.518 40.800 0.045 0.000 1.009 59 D HN 0.448 nan 8.370 nan 0.000 0.507 60 G N 1.094 109.895 108.800 0.002 0.000 2.159 60 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 60 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 60 G C 0.279 175.169 174.900 -0.016 0.000 0.977 60 G CA 0.216 45.311 45.100 -0.009 0.000 0.652 60 G HN 0.380 nan 8.290 nan 0.000 0.531 61 E N -0.672 119.523 120.200 -0.008 0.000 2.334 61 E HA 0.631 4.981 4.350 0.000 0.000 0.256 61 E C -0.303 176.280 176.600 -0.030 0.000 0.958 61 E CA -1.022 55.368 56.400 -0.016 0.000 0.821 61 E CB 1.544 31.250 29.700 0.010 0.000 1.269 61 E HN 0.147 nan 8.360 nan 0.000 0.413 62 K N 1.382 121.760 120.400 -0.037 0.000 2.244 62 K HA 0.277 4.597 4.320 0.000 0.000 0.260 62 K C -1.102 175.471 176.600 -0.045 0.000 0.951 62 K CA -0.527 55.736 56.287 -0.041 0.000 0.826 62 K CB 1.383 33.860 32.500 -0.038 0.000 1.108 62 K HN 0.270 nan 8.250 nan 0.000 0.433 63 K N 2.469 122.828 120.400 -0.068 0.000 2.182 63 K HA 0.561 4.881 4.320 0.000 0.000 0.262 63 K C -1.569 175.000 176.600 -0.051 0.000 0.957 63 K CA -0.650 55.574 56.287 -0.106 0.000 0.842 63 K CB 1.719 34.081 32.500 -0.230 0.000 1.099 63 K HN 0.661 nan 8.250 nan 0.000 0.438 64 A N 3.108 125.928 122.820 0.001 0.000 2.355 64 A HA 0.521 4.841 4.320 0.000 0.000 0.317 64 A C -1.265 176.361 177.584 0.069 0.000 1.094 64 A CA -0.734 51.333 52.037 0.051 0.000 0.764 64 A CB 1.559 20.619 19.000 0.100 0.000 1.230 64 A HN 0.444 nan 8.150 nan 0.000 0.448 65 V N 3.348 123.287 119.914 0.042 0.000 2.313 65 V HA 0.330 4.450 4.120 0.000 0.000 0.278 65 V C -0.381 175.749 176.094 0.061 0.000 1.017 65 V CA -0.438 61.881 62.300 0.031 0.000 0.823 65 V CB 1.055 32.878 31.823 -0.001 0.000 1.010 65 V HN 0.606 nan 8.190 nan 0.000 0.443 66 V N 5.683 125.659 119.914 0.105 0.000 2.350 66 V HA 0.446 4.566 4.120 0.000 0.000 0.276 66 V C 0.385 176.520 176.094 0.068 0.000 1.028 66 V CA -0.643 61.723 62.300 0.110 0.000 0.860 66 V CB 1.330 33.278 31.823 0.207 0.000 0.990 66 V HN 0.826 nan 8.190 nan 0.000 0.453 67 R N 4.782 125.310 120.500 0.046 0.000 2.297 67 R HA 0.608 4.948 4.340 0.000 0.000 0.308 67 R C -0.852 175.468 176.300 0.033 0.000 1.029 67 R CA -0.497 55.622 56.100 0.032 0.000 0.929 67 R CB 0.724 31.039 30.300 0.026 0.000 1.046 67 R HN 0.678 nan 8.270 nan 0.000 0.461 68 L N 2.476 123.716 121.223 0.028 0.000 2.387 68 L HA 0.358 4.698 4.340 0.000 0.000 0.266 68 L C 0.642 177.527 176.870 0.024 0.000 1.059 68 L CA -0.844 54.013 54.840 0.028 0.000 0.801 68 L CB 1.644 43.717 42.059 0.023 0.000 1.223 68 L HN 0.756 nan 8.230 nan 0.000 0.456 69 S N -0.654 115.060 115.700 0.024 0.000 2.584 69 S HA 0.065 4.535 4.470 0.000 0.000 0.270 69 S C 0.684 175.297 174.600 0.021 0.000 1.346 69 S CA -0.555 57.657 58.200 0.021 0.000 1.018 69 S CB 0.764 63.976 63.200 0.021 0.000 0.899 69 S HN 0.678 nan 8.310 nan 0.000 0.542 70 E N 0.153 120.364 120.200 0.019 0.000 2.401 70 E HA -0.166 4.184 4.350 0.000 0.000 0.199 70 E C 0.892 177.503 176.600 0.018 0.000 1.023 70 E CA 0.756 57.167 56.400 0.018 0.000 0.859 70 E CB -0.101 29.608 29.700 0.016 0.000 0.780 70 E HN 0.655 nan 8.360 nan 0.000 0.523 71 D N 0.881 121.293 120.400 0.019 0.000 2.224 71 D HA -0.068 4.572 4.640 0.000 0.000 0.205 71 D C 0.254 176.567 176.300 0.022 0.000 0.965 71 D CA 0.766 54.778 54.000 0.019 0.000 0.852 71 D CB 0.234 41.045 40.800 0.019 0.000 0.947 71 D HN 0.107 nan 8.370 nan 0.000 0.494 72 D N -0.071 120.343 120.400 0.023 0.000 2.326 72 D HA 0.151 4.791 4.640 0.000 0.000 0.248 72 D C -0.546 175.766 176.300 0.021 0.000 1.001 72 D CA -0.340 53.675 54.000 0.025 0.000 0.961 72 D CB 1.639 42.456 40.800 0.030 0.000 1.183 72 D HN -0.041 nan 8.370 nan 0.000 0.502 73 D N 0.091 120.502 120.400 0.019 0.000 2.440 73 D HA 0.296 4.936 4.640 0.000 0.000 0.252 73 D C 0.594 176.896 176.300 0.002 0.000 1.180 73 D CA -0.566 53.443 54.000 0.013 0.000 0.894 73 D CB 1.594 42.403 40.800 0.016 0.000 1.111 73 D HN 0.335 nan 8.370 nan 0.000 0.544 74 A N 4.069 126.884 122.820 -0.009 0.000 1.884 74 A HA -0.301 4.019 4.320 0.000 0.000 0.219 74 A C 1.931 179.490 177.584 -0.042 0.000 1.197 74 A CA 1.782 53.798 52.037 -0.036 0.000 0.637 74 A CB -0.476 18.497 19.000 -0.044 0.000 0.827 74 A HN 0.735 nan 8.150 nan 0.000 0.450 75 Q N -0.640 119.142 119.800 -0.030 0.000 2.096 75 Q HA -0.270 4.070 4.340 0.000 0.000 0.208 75 Q C 2.059 178.048 176.000 -0.017 0.000 0.993 75 Q CA 2.041 57.826 55.803 -0.029 0.000 0.862 75 Q CB -0.330 28.399 28.738 -0.014 0.000 0.915 75 Q HN 0.820 nan 8.270 nan 0.000 0.416 76 E N -0.020 120.178 120.200 -0.003 0.000 2.072 76 E HA -0.135 4.215 4.350 0.000 0.000 0.191 76 E C 2.185 178.796 176.600 0.018 0.000 0.985 76 E CA 1.238 57.644 56.400 0.010 0.000 0.801 76 E CB -0.010 29.701 29.700 0.018 0.000 0.750 76 E HN 0.133 nan 8.360 nan 0.000 0.452 77 V N 1.806 121.727 119.914 0.012 0.000 2.233 77 V HA -0.297 3.823 4.120 0.000 0.000 0.247 77 V C 2.422 178.527 176.094 0.018 0.000 1.050 77 V CA 2.057 64.372 62.300 0.025 0.000 1.010 77 V CB -0.843 30.967 31.823 -0.023 0.000 0.637 77 V HN 0.330 nan 8.190 nan 0.000 0.444 78 A N 0.628 123.423 122.820 -0.041 0.000 2.070 78 A HA -0.185 4.135 4.320 0.000 0.000 0.220 78 A C 2.442 180.023 177.584 -0.005 0.000 1.159 78 A CA 2.049 54.057 52.037 -0.048 0.000 0.656 78 A CB -0.667 18.271 19.000 -0.103 0.000 0.800 78 A HN 0.725 nan 8.150 nan 0.000 0.453 79 S N 0.413 116.114 115.700 0.002 0.000 2.481 79 S HA -0.123 4.347 4.470 0.000 0.000 0.231 79 S C 1.649 176.266 174.600 0.029 0.000 0.996 79 S CA 0.713 58.919 58.200 0.009 0.000 0.942 79 S CB -0.386 62.817 63.200 0.005 0.000 0.768 79 S HN 0.785 nan 8.310 nan 0.000 0.520 80 R N 1.478 122.009 120.500 0.052 0.000 2.356 80 R HA 0.398 4.739 4.340 0.000 0.000 0.234 80 R C 0.616 176.962 176.300 0.077 0.000 0.929 80 R CA -0.045 56.092 56.100 0.063 0.000 1.084 80 R CB -0.767 29.578 30.300 0.076 0.000 1.105 80 R HN 0.655 nan 8.270 nan 0.000 0.515 81 I N 0.000 120.617 120.570 0.079 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.353 61.300 0.088 0.000 0.000 81 I CB 0.000 38.093 38.000 0.154 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000