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 1vqk_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 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 2 W N 3.954 125.254 121.300 0.000 0.000 2.261 2 W HA 0.566 5.226 4.660 0.000 0.000 0.323 2 W C -0.588 175.930 176.519 -0.002 0.000 1.243 2 W CA -0.481 56.865 57.345 0.002 0.000 1.210 2 W CB 0.033 29.495 29.460 0.004 0.000 1.149 2 W HN 0.506 nan 8.180 nan 0.000 0.562 3 D N 1.628 122.168 120.400 0.234 0.000 2.348 3 D HA 0.152 4.792 4.640 0.000 0.000 0.249 3 D C 1.061 177.526 176.300 0.274 0.000 1.110 3 D CA -0.595 53.469 54.000 0.107 0.000 0.967 3 D CB 2.530 43.382 40.800 0.087 0.000 1.139 3 D HN 0.128 nan 8.370 nan 0.000 0.466 4 V N 0.642 120.635 119.914 0.132 0.000 2.300 4 V HA -0.057 4.063 4.120 0.000 0.000 0.241 4 V C 1.238 177.411 176.094 0.131 0.000 1.034 4 V CA 0.793 63.212 62.300 0.199 0.000 1.021 4 V CB -0.098 31.765 31.823 0.067 0.000 0.662 4 V HN 0.453 nan 8.190 nan 0.000 0.458 5 I N 0.809 121.410 120.570 0.053 0.000 2.396 5 I HA 0.090 4.260 4.170 0.000 0.000 0.289 5 I C 1.169 177.353 176.117 0.111 0.000 1.056 5 I CA 0.275 61.600 61.300 0.043 0.000 1.365 5 I CB 0.952 38.945 38.000 -0.012 0.000 1.407 5 I HN 0.186 nan 8.210 nan 0.000 0.509 6 K N 4.433 124.901 120.400 0.112 0.000 2.078 6 K HA 0.085 4.405 4.320 0.000 0.000 0.203 6 K C -0.255 176.493 176.600 0.248 0.000 1.043 6 K CA 0.723 57.096 56.287 0.144 0.000 0.960 6 K CB 0.244 32.798 32.500 0.089 0.000 0.761 6 K HN 0.804 nan 8.250 nan 0.000 0.448 7 H N -3.088 116.113 119.070 0.219 0.000 2.969 7 H HA 0.296 4.852 4.556 0.000 0.000 0.304 7 H C -3.266 172.206 175.328 0.240 0.000 1.400 7 H CA -1.959 54.217 56.048 0.214 0.000 1.182 7 H CB 0.652 30.489 29.762 0.124 0.000 1.865 7 H HN -0.244 nan 8.280 nan 0.000 0.512 8 P HA 0.093 nan 4.420 nan 0.000 0.276 8 P C -0.739 176.635 177.300 0.123 0.000 1.230 8 P CA -0.016 63.082 63.100 -0.005 0.000 0.776 8 P CB 0.340 31.996 31.700 -0.073 0.000 0.888 9 H N 3.512 122.514 119.070 -0.113 0.000 2.690 9 H HA 0.288 4.844 4.556 0.000 0.000 0.289 9 H C -1.014 174.273 175.328 -0.069 0.000 1.089 9 H CA -0.391 55.643 56.048 -0.023 0.000 1.299 9 H CB 0.542 30.270 29.762 -0.057 0.000 1.405 9 H HN 0.110 nan 8.280 nan 0.000 0.463 10 V N 6.845 126.628 119.914 -0.218 0.000 2.311 10 V HA 0.436 4.556 4.120 0.000 0.000 0.275 10 V C -0.515 175.459 176.094 -0.200 0.000 1.022 10 V CA 0.145 62.345 62.300 -0.168 0.000 0.830 10 V CB 0.990 32.742 31.823 -0.117 0.000 1.012 10 V HN 0.977 nan 8.190 nan 0.000 0.452 11 T N 1.445 115.923 114.554 -0.126 0.000 2.816 11 T HA 0.499 4.849 4.350 0.000 0.000 0.299 11 T C 0.609 175.277 174.700 -0.053 0.000 1.230 11 T CA -0.137 61.910 62.100 -0.089 0.000 1.007 11 T CB 1.686 70.522 68.868 -0.053 0.000 1.289 11 T HN 0.434 nan 8.240 nan 0.000 0.508 12 E N 0.885 121.059 120.200 -0.043 0.000 2.065 12 E HA -0.169 4.181 4.350 0.000 0.000 0.201 12 E C 1.912 178.483 176.600 -0.048 0.000 1.016 12 E CA 1.829 58.202 56.400 -0.046 0.000 0.818 12 E CB -0.201 29.483 29.700 -0.027 0.000 0.749 12 E HN 0.733 nan 8.360 nan 0.000 0.453 13 K N 0.325 120.715 120.400 -0.017 0.000 2.097 13 K HA -0.120 4.200 4.320 0.000 0.000 0.206 13 K C 2.115 178.698 176.600 -0.028 0.000 1.049 13 K CA 1.238 57.518 56.287 -0.011 0.000 0.933 13 K CB -0.169 32.343 32.500 0.019 0.000 0.717 13 K HN 0.182 nan 8.250 nan 0.000 0.442 14 A N 0.924 123.738 122.820 -0.010 0.000 1.902 14 A HA -0.156 4.164 4.320 0.000 0.000 0.217 14 A C 2.067 179.594 177.584 -0.095 0.000 1.181 14 A CA 1.459 53.480 52.037 -0.028 0.000 0.623 14 A CB -0.374 18.634 19.000 0.013 0.000 0.818 14 A HN 0.259 nan 8.150 nan 0.000 0.443 15 M N 0.411 119.941 119.600 -0.116 0.000 2.117 15 M HA -0.119 4.361 4.480 0.000 0.000 0.262 15 M C 1.686 177.827 176.300 -0.266 0.000 1.065 15 M CA 1.196 56.396 55.300 -0.168 0.000 1.114 15 M CB -1.804 30.705 32.600 -0.152 0.000 1.361 15 M HN 0.401 nan 8.290 nan 0.000 0.408 16 N N 1.069 119.600 118.700 -0.282 0.000 2.069 16 N HA -0.163 4.577 4.740 0.000 0.000 0.191 16 N C 1.307 176.617 175.510 -0.334 0.000 1.031 16 N CA 1.466 54.236 53.050 -0.466 0.000 0.852 16 N CB -0.544 37.806 38.487 -0.229 0.000 1.018 16 N HN 0.319 nan 8.380 nan 0.000 0.423 17 D N 0.527 120.839 120.400 -0.147 0.000 2.182 17 D HA -0.120 4.520 4.640 0.000 0.000 0.201 17 D C 1.901 178.153 176.300 -0.080 0.000 0.986 17 D CA 0.534 54.494 54.000 -0.066 0.000 0.847 17 D CB -0.120 40.654 40.800 -0.042 0.000 0.942 17 D HN 0.294 nan 8.370 nan 0.000 0.467 18 M N -0.083 119.436 119.600 -0.135 0.000 2.236 18 M HA -0.103 4.377 4.480 0.000 0.000 0.266 18 M C 0.698 176.930 176.300 -0.113 0.000 1.070 18 M CA 1.387 56.617 55.300 -0.117 0.000 1.137 18 M CB 0.333 32.853 32.600 -0.133 0.000 1.378 18 M HN -0.184 nan 8.290 nan 0.000 0.426 19 D N -0.377 119.887 120.400 -0.227 0.000 2.213 19 D HA -0.006 4.634 4.640 0.000 0.000 0.205 19 D C 1.586 177.943 176.300 0.096 0.000 0.961 19 D CA 1.260 55.150 54.000 -0.184 0.000 0.853 19 D CB -0.021 40.521 40.800 -0.430 0.000 0.967 19 D HN 0.475 nan 8.370 nan 0.000 0.496 20 F N 0.066 120.010 119.950 -0.009 0.000 2.717 20 F HA 0.212 4.739 4.527 0.000 0.000 0.295 20 F C 1.725 177.522 175.800 -0.005 0.000 1.117 20 F CA -0.032 57.964 58.000 -0.006 0.000 1.361 20 F CB 0.651 39.648 39.000 -0.005 0.000 1.112 20 F HN -0.249 nan 8.300 nan 0.000 0.594 21 Q N -0.202 119.690 119.800 0.154 0.000 2.093 21 Q HA 0.088 4.428 4.340 0.000 0.000 0.217 21 Q C -0.354 175.676 176.000 0.049 0.000 0.785 21 Q CA -0.190 55.668 55.803 0.091 0.000 1.038 21 Q CB 0.591 29.375 28.738 0.077 0.000 1.190 21 Q HN 0.140 nan 8.270 nan 0.000 0.468 22 N N 1.945 120.668 118.700 0.038 0.000 2.727 22 N HA -0.180 4.560 4.740 0.000 0.000 0.249 22 N C -1.419 174.095 175.510 0.007 0.000 1.048 22 N CA 0.964 54.024 53.050 0.017 0.000 0.714 22 N CB -0.470 38.032 38.487 0.025 0.000 0.959 22 N HN 0.205 nan 8.380 nan 0.000 0.544 23 K N 0.124 120.521 120.400 -0.005 0.000 2.207 23 K HA 0.582 4.902 4.320 0.000 0.000 0.255 23 K C -0.229 176.345 176.600 -0.043 0.000 0.941 23 K CA -0.714 55.569 56.287 -0.007 0.000 0.825 23 K CB 1.519 34.019 32.500 0.000 0.000 1.119 23 K HN 0.059 nan 8.250 nan 0.000 0.430 24 L N 2.131 123.334 121.223 -0.033 0.000 2.342 24 L HA 0.420 4.760 4.340 0.000 0.000 0.271 24 L C -0.447 176.337 176.870 -0.143 0.000 1.008 24 L CA -0.880 53.873 54.840 -0.146 0.000 0.818 24 L CB 1.972 43.941 42.059 -0.151 0.000 1.296 24 L HN 0.476 nan 8.230 nan 0.000 0.427 25 Q N 1.805 121.412 119.800 -0.321 0.000 2.337 25 Q HA 0.618 4.958 4.340 0.000 0.000 0.266 25 Q C -1.692 174.081 176.000 -0.379 0.000 1.023 25 Q CA -0.495 55.196 55.803 -0.186 0.000 0.829 25 Q CB 2.616 31.308 28.738 -0.076 0.000 1.306 25 Q HN 0.322 nan 8.270 nan 0.000 0.449 26 F N 0.262 120.198 119.950 -0.023 0.000 2.576 26 F HA 0.638 5.165 4.527 0.000 0.000 0.313 26 F C -0.155 175.583 175.800 -0.102 0.000 1.078 26 F CA -1.076 56.902 58.000 -0.036 0.000 0.921 26 F CB 1.596 40.583 39.000 -0.022 0.000 1.232 26 F HN 0.501 nan 8.300 nan 0.000 0.459 27 A N 2.090 124.896 122.820 -0.024 0.000 2.289 27 A HA 0.755 5.075 4.320 0.000 0.000 0.298 27 A C -0.589 176.951 177.584 -0.072 0.000 1.208 27 A CA -0.432 51.495 52.037 -0.184 0.000 0.845 27 A CB 0.353 18.941 19.000 -0.686 0.000 1.125 27 A HN 0.955 nan 8.150 nan 0.000 0.517 28 V N 0.025 119.929 119.914 -0.018 0.000 3.141 28 V HA 0.553 4.673 4.120 0.000 0.000 0.312 28 V C -0.259 175.837 176.094 0.004 0.000 1.157 28 V CA -1.119 61.193 62.300 0.019 0.000 1.041 28 V CB 1.714 33.556 31.823 0.033 0.000 1.071 28 V HN 0.784 nan 8.190 nan 0.000 0.441 29 D N 2.062 122.483 120.400 0.036 0.000 2.417 29 D HA 0.010 4.650 4.640 0.000 0.000 0.250 29 D C 0.758 176.963 176.300 -0.158 0.000 1.166 29 D CA 0.504 54.455 54.000 -0.082 0.000 0.881 29 D CB 1.328 42.074 40.800 -0.089 0.000 1.164 29 D HN 0.873 nan 8.370 nan 0.000 0.467 30 D N 3.444 123.724 120.400 -0.199 0.000 2.403 30 D HA -0.163 4.477 4.640 0.000 0.000 0.227 30 D C 0.891 177.068 176.300 -0.204 0.000 0.995 30 D CA 0.416 54.319 54.000 -0.163 0.000 0.928 30 D CB 0.022 40.742 40.800 -0.132 0.000 0.887 30 D HN 0.436 nan 8.370 nan 0.000 0.529 31 R N 0.117 120.391 120.500 -0.376 0.000 2.312 31 R HA 0.316 4.656 4.340 0.000 0.000 0.205 31 R C 0.792 177.080 176.300 -0.020 0.000 0.904 31 R CA -0.027 55.883 56.100 -0.316 0.000 1.052 31 R CB 0.590 30.489 30.300 -0.669 0.000 1.014 31 R HN 0.060 nan 8.270 nan 0.000 0.503 32 A N 1.862 124.710 122.820 0.048 0.000 2.401 32 A HA 0.321 4.641 4.320 0.000 0.000 0.259 32 A C 0.504 178.150 177.584 0.103 0.000 1.103 32 A CA -0.395 51.775 52.037 0.222 0.000 0.789 32 A CB 0.514 19.660 19.000 0.242 0.000 1.035 32 A HN 0.282 nan 8.150 nan 0.000 0.491 33 S N 2.129 117.889 115.700 0.100 0.000 2.669 33 S HA 0.322 4.792 4.470 0.000 0.000 0.270 33 S C 0.843 175.465 174.600 0.037 0.000 1.225 33 S CA -0.388 57.844 58.200 0.053 0.000 0.991 33 S CB 0.923 64.152 63.200 0.048 0.000 0.987 33 S HN 0.652 nan 8.310 nan 0.000 0.552 34 K N 0.659 121.073 120.400 0.023 0.000 2.063 34 K HA -0.080 4.240 4.320 0.000 0.000 0.208 34 K C 2.228 178.834 176.600 0.011 0.000 1.048 34 K CA 1.507 57.803 56.287 0.015 0.000 0.928 34 K CB -0.961 31.546 32.500 0.011 0.000 0.713 34 K HN 0.810 nan 8.250 nan 0.000 0.442 35 G N 1.426 110.234 108.800 0.013 0.000 2.402 35 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 35 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 35 G C 1.127 176.028 174.900 0.003 0.000 1.162 35 G CA 0.636 45.740 45.100 0.007 0.000 0.777 35 G HN 0.338 nan 8.290 nan 0.000 0.539 36 E N 0.011 120.219 120.200 0.013 0.000 2.204 36 E HA -0.048 4.302 4.350 0.000 0.000 0.194 36 E C 2.591 179.189 176.600 -0.003 0.000 0.989 36 E CA 0.608 57.013 56.400 0.009 0.000 0.824 36 E CB 0.007 29.733 29.700 0.042 0.000 0.756 36 E HN 0.346 nan 8.360 nan 0.000 0.477 37 V N 1.184 121.097 119.914 -0.002 0.000 2.488 37 V HA -0.177 3.943 4.120 0.000 0.000 0.246 37 V C 2.285 178.343 176.094 -0.061 0.000 1.046 37 V CA 1.571 63.848 62.300 -0.037 0.000 1.053 37 V CB -0.486 31.322 31.823 -0.026 0.000 0.679 37 V HN 0.291 nan 8.190 nan 0.000 0.458 38 A N 0.334 123.136 122.820 -0.030 0.000 1.858 38 A HA -0.243 4.077 4.320 0.000 0.000 0.216 38 A C 2.003 179.572 177.584 -0.025 0.000 1.190 38 A CA 2.083 54.106 52.037 -0.023 0.000 0.617 38 A CB -0.683 18.313 19.000 -0.007 0.000 0.827 38 A HN 0.525 nan 8.150 nan 0.000 0.443 39 D N 0.225 120.611 120.400 -0.024 0.000 2.087 39 D HA -0.119 4.521 4.640 0.000 0.000 0.192 39 D C 2.298 178.578 176.300 -0.034 0.000 0.993 39 D CA 1.779 55.764 54.000 -0.025 0.000 0.828 39 D CB -0.803 39.979 40.800 -0.029 0.000 0.968 39 D HN 0.405 nan 8.370 nan 0.000 0.448 40 A N 0.882 123.671 122.820 -0.051 0.000 1.903 40 A HA -0.224 4.096 4.320 0.000 0.000 0.219 40 A C 2.612 180.163 177.584 -0.055 0.000 1.191 40 A CA 2.040 54.038 52.037 -0.065 0.000 0.638 40 A CB -0.976 17.977 19.000 -0.077 0.000 0.823 40 A HN 0.178 nan 8.150 nan 0.000 0.451 41 V N -0.022 119.852 119.914 -0.068 0.000 2.295 41 V HA -0.265 3.855 4.120 0.000 0.000 0.246 41 V C 2.397 178.567 176.094 0.127 0.000 1.049 41 V CA 2.268 64.569 62.300 0.001 0.000 1.024 41 V CB -0.885 30.859 31.823 -0.131 0.000 0.648 41 V HN 0.658 nan 8.190 nan 0.000 0.447 42 E N -0.050 120.181 120.200 0.052 0.000 2.153 42 E HA -0.245 4.105 4.350 0.000 0.000 0.194 42 E C 2.081 178.710 176.600 0.047 0.000 0.988 42 E CA 1.397 57.833 56.400 0.060 0.000 0.811 42 E CB -0.127 29.589 29.700 0.027 0.000 0.746 42 E HN 0.698 nan 8.360 nan 0.000 0.466 43 E N 0.107 120.312 120.200 0.008 0.000 2.435 43 E HA -0.076 4.274 4.350 0.000 0.000 0.195 43 E C 1.916 178.473 176.600 -0.072 0.000 1.029 43 E CA 0.293 56.676 56.400 -0.027 0.000 0.865 43 E CB 0.269 29.943 29.700 -0.043 0.000 0.833 43 E HN 0.099 nan 8.360 nan 0.000 0.510 44 Q N -0.948 118.789 119.800 -0.104 0.000 2.349 44 Q HA 0.026 4.366 4.340 0.000 0.000 0.209 44 Q C 0.520 176.199 176.000 -0.534 0.000 0.920 44 Q CA 0.913 56.496 55.803 -0.366 0.000 0.901 44 Q CB 0.567 28.970 28.738 -0.558 0.000 1.021 44 Q HN 0.429 nan 8.270 nan 0.000 0.519 45 Y N -0.154 120.156 120.300 0.017 0.000 2.626 45 Y HA 0.213 4.763 4.550 0.000 0.000 0.248 45 Y C -0.261 175.655 175.900 0.026 0.000 1.147 45 Y CA -1.048 57.074 58.100 0.036 0.000 1.219 45 Y CB 0.624 39.126 38.460 0.070 0.000 1.279 45 Y HN -0.013 nan 8.280 nan 0.000 0.541 46 D N 2.246 122.724 120.400 0.130 0.000 3.400 46 D HA -0.134 4.506 4.640 0.000 0.000 0.226 46 D C -0.720 175.637 176.300 0.095 0.000 1.152 46 D CA 1.210 55.259 54.000 0.083 0.000 1.008 46 D CB -0.404 40.428 40.800 0.052 0.000 0.866 46 D HN 0.293 nan 8.370 nan 0.000 0.402 47 V N -0.124 119.845 119.914 0.092 0.000 3.202 47 V HA 0.764 4.884 4.120 0.000 0.000 0.306 47 V C -0.133 175.992 176.094 0.051 0.000 1.283 47 V CA -0.638 61.705 62.300 0.072 0.000 1.065 47 V CB 2.253 34.124 31.823 0.081 0.000 1.079 47 V HN 0.183 nan 8.190 nan 0.000 0.448 48 T N 1.609 116.187 114.554 0.039 0.000 2.770 48 T HA 0.585 4.935 4.350 0.000 0.000 0.297 48 T C -0.343 174.373 174.700 0.028 0.000 0.997 48 T CA -0.215 61.902 62.100 0.029 0.000 0.949 48 T CB 1.019 69.901 68.868 0.023 0.000 0.941 48 T HN 0.730 nan 8.240 nan 0.000 0.457 49 V N 4.569 124.498 119.914 0.025 0.000 2.455 49 V HA 0.160 4.280 4.120 0.000 0.000 0.273 49 V C 1.166 177.271 176.094 0.019 0.000 1.045 49 V CA -0.157 62.157 62.300 0.023 0.000 0.976 49 V CB 1.128 32.961 31.823 0.017 0.000 0.993 49 V HN 0.830 nan 8.190 nan 0.000 0.475 50 E N 2.812 123.024 120.200 0.020 0.000 2.127 50 E HA 0.075 4.425 4.350 0.000 0.000 0.191 50 E C 0.610 177.220 176.600 0.016 0.000 0.964 50 E CA 0.531 56.941 56.400 0.017 0.000 0.832 50 E CB 0.553 30.264 29.700 0.018 0.000 0.790 50 E HN 0.772 nan 8.360 nan 0.000 0.465 51 Q N -0.150 119.661 119.800 0.019 0.000 2.418 51 Q HA 0.440 4.780 4.340 0.000 0.000 0.282 51 Q C -1.893 174.120 176.000 0.022 0.000 1.044 51 Q CA -0.471 55.343 55.803 0.018 0.000 0.813 51 Q CB 2.480 31.228 28.738 0.017 0.000 1.428 51 Q HN -0.134 nan 8.270 nan 0.000 0.402 52 V N 3.227 123.152 119.914 0.018 0.000 2.525 52 V HA 0.487 4.607 4.120 0.000 0.000 0.299 52 V C -0.783 175.321 176.094 0.016 0.000 1.034 52 V CA -0.777 61.536 62.300 0.021 0.000 0.863 52 V CB 1.915 33.749 31.823 0.017 0.000 0.999 52 V HN 0.769 nan 8.190 nan 0.000 0.423 53 N N 2.325 121.035 118.700 0.017 0.000 2.361 53 N HA 0.724 5.464 4.740 0.000 0.000 0.302 53 N C -0.544 174.969 175.510 0.004 0.000 1.074 53 N CA -0.383 52.672 53.050 0.008 0.000 0.850 53 N CB 2.778 41.268 38.487 0.005 0.000 1.228 53 N HN 0.799 nan 8.380 nan 0.000 0.491 54 T N -1.386 113.167 114.554 -0.003 0.000 2.916 54 T HA 0.457 4.807 4.350 0.000 0.000 0.292 54 T C -0.752 173.937 174.700 -0.019 0.000 1.064 54 T CA -0.833 61.261 62.100 -0.010 0.000 1.011 54 T CB 2.679 71.544 68.868 -0.006 0.000 1.152 54 T HN 0.462 nan 8.240 nan 0.000 0.510 55 Q N 0.996 120.778 119.800 -0.030 0.000 2.313 55 Q HA 0.250 4.590 4.340 0.000 0.000 0.260 55 Q C -1.670 174.308 176.000 -0.038 0.000 0.972 55 Q CA -0.676 55.107 55.803 -0.034 0.000 0.886 55 Q CB 1.726 30.438 28.738 -0.044 0.000 1.373 55 Q HN 0.724 nan 8.270 nan 0.000 0.416 56 N N 2.526 121.208 118.700 -0.031 0.000 2.406 56 N HA 0.192 4.932 4.740 0.000 0.000 0.251 56 N C -0.735 174.757 175.510 -0.029 0.000 1.069 56 N CA 0.244 53.275 53.050 -0.032 0.000 0.947 56 N CB 1.458 39.928 38.487 -0.030 0.000 1.111 56 N HN 0.504 nan 8.380 nan 0.000 0.497 57 T N 2.147 116.684 114.554 -0.030 0.000 2.868 57 T HA 0.148 4.498 4.350 0.000 0.000 0.292 57 T C 1.730 176.424 174.700 -0.010 0.000 1.028 57 T CA -0.308 61.780 62.100 -0.021 0.000 1.059 57 T CB 0.688 69.543 68.868 -0.022 0.000 0.991 57 T HN 0.246 nan 8.240 nan 0.000 0.531 58 M N 1.707 121.305 119.600 -0.002 0.000 2.696 58 M HA 0.092 4.572 4.480 0.000 0.000 0.220 58 M C 0.228 176.533 176.300 0.009 0.000 1.133 58 M CA 0.466 55.767 55.300 0.002 0.000 1.016 58 M CB -0.910 31.693 32.600 0.004 0.000 1.740 58 M HN 0.425 nan 8.290 nan 0.000 0.502 59 D N -0.585 119.824 120.400 0.014 0.000 2.433 59 D HA 0.300 4.940 4.640 0.000 0.000 0.211 59 D C 1.475 177.785 176.300 0.017 0.000 1.114 59 D CA 0.561 54.576 54.000 0.025 0.000 0.837 59 D CB 0.611 41.440 40.800 0.049 0.000 0.984 59 D HN 0.452 nan 8.370 nan 0.000 0.505 60 G N 0.950 109.752 108.800 0.003 0.000 2.179 60 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 60 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 60 G C 0.295 175.187 174.900 -0.014 0.000 0.977 60 G CA 0.146 45.241 45.100 -0.008 0.000 0.641 60 G HN 0.378 nan 8.290 nan 0.000 0.533 61 E N -0.500 119.697 120.200 -0.005 0.000 2.281 61 E HA 0.594 4.944 4.350 0.000 0.000 0.257 61 E C -0.262 176.320 176.600 -0.029 0.000 0.971 61 E CA -0.974 55.419 56.400 -0.013 0.000 0.839 61 E CB 1.562 31.272 29.700 0.017 0.000 1.238 61 E HN 0.169 nan 8.360 nan 0.000 0.412 62 K N 1.490 121.866 120.400 -0.039 0.000 2.206 62 K HA 0.258 4.578 4.320 0.000 0.000 0.264 62 K C -1.013 175.559 176.600 -0.047 0.000 0.967 62 K CA -0.513 55.748 56.287 -0.043 0.000 0.844 62 K CB 1.252 33.726 32.500 -0.043 0.000 1.099 62 K HN 0.265 nan 8.250 nan 0.000 0.441 63 K N 2.613 122.974 120.400 -0.066 0.000 2.206 63 K HA 0.523 4.843 4.320 0.000 0.000 0.264 63 K C -1.567 175.004 176.600 -0.048 0.000 0.967 63 K CA -0.647 55.581 56.287 -0.098 0.000 0.844 63 K CB 1.712 34.087 32.500 -0.208 0.000 1.099 63 K HN 0.669 nan 8.250 nan 0.000 0.441 64 A N 3.245 126.068 122.820 0.005 0.000 2.342 64 A HA 0.530 4.850 4.320 0.000 0.000 0.323 64 A C -1.179 176.451 177.584 0.077 0.000 1.125 64 A CA -0.734 51.332 52.037 0.049 0.000 0.785 64 A CB 1.505 20.554 19.000 0.082 0.000 1.221 64 A HN 0.452 nan 8.150 nan 0.000 0.463 65 V N 3.347 123.290 119.914 0.048 0.000 2.313 65 V HA 0.329 4.449 4.120 0.000 0.000 0.278 65 V C -0.395 175.740 176.094 0.069 0.000 1.017 65 V CA -0.442 61.884 62.300 0.044 0.000 0.823 65 V CB 1.061 32.889 31.823 0.008 0.000 1.010 65 V HN 0.601 nan 8.190 nan 0.000 0.443 66 V N 5.677 125.661 119.914 0.117 0.000 2.328 66 V HA 0.441 4.561 4.120 0.000 0.000 0.278 66 V C 0.389 176.526 176.094 0.072 0.000 1.021 66 V CA -0.639 61.726 62.300 0.109 0.000 0.838 66 V CB 1.326 33.255 31.823 0.178 0.000 0.999 66 V HN 0.828 nan 8.190 nan 0.000 0.447 67 R N 4.949 125.477 120.500 0.046 0.000 2.254 67 R HA 0.580 4.920 4.340 0.000 0.000 0.318 67 R C -0.771 175.548 176.300 0.032 0.000 1.031 67 R CA -0.492 55.628 56.100 0.033 0.000 0.905 67 R CB 0.659 30.975 30.300 0.027 0.000 1.050 67 R HN 0.677 nan 8.270 nan 0.000 0.456 68 L N 2.535 123.776 121.223 0.029 0.000 2.416 68 L HA 0.324 4.664 4.340 0.000 0.000 0.262 68 L C 0.756 177.640 176.870 0.024 0.000 1.093 68 L CA -0.751 54.105 54.840 0.027 0.000 0.801 68 L CB 1.481 43.554 42.059 0.024 0.000 1.191 68 L HN 0.745 nan 8.230 nan 0.000 0.459 69 S N -0.629 115.085 115.700 0.023 0.000 2.600 69 S HA 0.063 4.533 4.470 0.000 0.000 0.265 69 S C 0.709 175.321 174.600 0.021 0.000 1.325 69 S CA -0.576 57.636 58.200 0.021 0.000 1.002 69 S CB 0.726 63.938 63.200 0.020 0.000 0.921 69 S HN 0.672 nan 8.310 nan 0.000 0.554 70 E N 0.281 120.492 120.200 0.019 0.000 2.333 70 E HA -0.166 4.184 4.350 0.000 0.000 0.198 70 E C 0.882 177.494 176.600 0.019 0.000 1.007 70 E CA 0.811 57.222 56.400 0.019 0.000 0.845 70 E CB -0.151 29.559 29.700 0.017 0.000 0.766 70 E HN 0.631 nan 8.360 nan 0.000 0.507 71 D N 1.012 121.423 120.400 0.019 0.000 2.178 71 D HA -0.065 4.575 4.640 0.000 0.000 0.202 71 D C 0.323 176.636 176.300 0.022 0.000 0.974 71 D CA 0.894 54.906 54.000 0.019 0.000 0.841 71 D CB 0.183 40.995 40.800 0.019 0.000 0.953 71 D HN 0.145 nan 8.370 nan 0.000 0.478 72 D N 0.222 120.636 120.400 0.023 0.000 2.268 72 D HA 0.134 4.774 4.640 0.000 0.000 0.249 72 D C -0.414 175.898 176.300 0.020 0.000 1.008 72 D CA -0.274 53.741 54.000 0.025 0.000 0.939 72 D CB 1.790 42.607 40.800 0.029 0.000 1.170 72 D HN -0.076 nan 8.370 nan 0.000 0.468 73 D N 0.281 120.692 120.400 0.018 0.000 2.454 73 D HA 0.294 4.934 4.640 0.000 0.000 0.247 73 D C 0.652 176.952 176.300 0.001 0.000 1.129 73 D CA -0.583 53.425 54.000 0.012 0.000 0.877 73 D CB 1.581 42.390 40.800 0.015 0.000 1.082 73 D HN 0.332 nan 8.370 nan 0.000 0.537 74 A N 4.141 126.956 122.820 -0.010 0.000 1.869 74 A HA -0.308 4.012 4.320 0.000 0.000 0.218 74 A C 1.925 179.483 177.584 -0.044 0.000 1.203 74 A CA 1.826 53.842 52.037 -0.035 0.000 0.638 74 A CB -0.560 18.414 19.000 -0.043 0.000 0.831 74 A HN 0.743 nan 8.150 nan 0.000 0.450 75 Q N -0.681 119.098 119.800 -0.035 0.000 2.156 75 Q HA -0.286 4.054 4.340 0.000 0.000 0.211 75 Q C 2.026 178.012 176.000 -0.024 0.000 0.995 75 Q CA 2.167 57.948 55.803 -0.036 0.000 0.877 75 Q CB -0.318 28.407 28.738 -0.021 0.000 0.920 75 Q HN 0.834 nan 8.270 nan 0.000 0.416 76 E N -0.264 119.931 120.200 -0.009 0.000 2.076 76 E HA -0.108 4.242 4.350 0.000 0.000 0.190 76 E C 2.167 178.775 176.600 0.012 0.000 0.979 76 E CA 1.096 57.499 56.400 0.005 0.000 0.807 76 E CB 0.072 29.781 29.700 0.014 0.000 0.761 76 E HN 0.128 nan 8.360 nan 0.000 0.454 77 V N 1.850 121.767 119.914 0.004 0.000 2.233 77 V HA -0.292 3.828 4.120 0.000 0.000 0.247 77 V C 2.431 178.526 176.094 0.000 0.000 1.050 77 V CA 2.036 64.345 62.300 0.014 0.000 1.010 77 V CB -0.825 30.976 31.823 -0.037 0.000 0.637 77 V HN 0.320 nan 8.190 nan 0.000 0.444 78 A N 0.750 123.536 122.820 -0.057 0.000 2.024 78 A HA -0.192 4.128 4.320 0.000 0.000 0.220 78 A C 2.416 179.990 177.584 -0.017 0.000 1.164 78 A CA 2.061 54.059 52.037 -0.066 0.000 0.643 78 A CB -0.710 18.223 19.000 -0.113 0.000 0.806 78 A HN 0.725 nan 8.150 nan 0.000 0.451 79 S N 0.201 115.897 115.700 -0.007 0.000 2.555 79 S HA -0.109 4.361 4.470 0.000 0.000 0.230 79 S C 1.548 176.162 174.600 0.024 0.000 0.978 79 S CA 0.737 58.939 58.200 0.003 0.000 0.934 79 S CB -0.368 62.833 63.200 0.000 0.000 0.766 79 S HN 0.797 nan 8.310 nan 0.000 0.533 80 R N 1.198 121.727 120.500 0.049 0.000 2.393 80 R HA 0.422 4.762 4.340 0.000 0.000 0.244 80 R C 0.598 176.945 176.300 0.078 0.000 0.920 80 R CA -0.180 55.958 56.100 0.063 0.000 1.076 80 R CB -0.565 29.782 30.300 0.078 0.000 1.119 80 R HN 0.612 nan 8.270 nan 0.000 0.524 81 I N 0.000 120.618 120.570 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 38.090 38.000 0.150 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000