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 3kp2_1_A DATA FIRST_RESID 3 DATA SEQUENCE RRIEDHISFL EKFINDVNTL TAKLLKDLQT EYGISAEQSH VLNMLSIEAL DATA SEQUENCE TVGQITEKQG VNKAAVSRRV KKLLNAELVK LXXXXXXXXX XXXIIKLSNK DATA SEQUENCE GKKYIKERKA IMSHIASDMT SDFDSKEIEK VRQVLEIIDY RIQSYTSKL 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.284 176.300 -0.027 0.000 0.893 3 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 3 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 4 R N 2.097 122.586 120.500 -0.017 0.000 2.057 4 R HA 0.115 4.454 4.340 -0.002 0.000 0.229 4 R C 1.842 178.124 176.300 -0.030 0.000 1.136 4 R CA 1.811 57.887 56.100 -0.039 0.000 0.952 4 R CB -0.313 29.993 30.300 0.010 0.000 0.848 4 R HN 0.107 nan 8.270 nan 0.000 0.430 5 I N 0.978 121.586 120.570 0.064 0.000 2.252 5 I HA -0.129 4.040 4.170 -0.002 0.000 0.245 5 I C 2.303 178.473 176.117 0.088 0.000 1.102 5 I CA 1.508 62.892 61.300 0.140 0.000 1.385 5 I CB -1.318 36.737 38.000 0.092 0.000 1.064 5 I HN 0.437 nan 8.210 nan 0.000 0.414 6 E N 1.328 121.549 120.200 0.034 0.000 2.219 6 E HA -0.307 4.042 4.350 -0.002 0.000 0.198 6 E C 1.706 178.316 176.600 0.016 0.000 0.998 6 E CA 1.727 58.142 56.400 0.024 0.000 0.818 6 E CB -0.006 29.700 29.700 0.010 0.000 0.741 6 E HN 0.553 nan 8.360 nan 0.000 0.477 7 D N -0.841 119.538 120.400 -0.035 0.000 2.194 7 D HA -0.170 4.469 4.640 -0.002 0.000 0.204 7 D C 1.692 177.975 176.300 -0.027 0.000 0.964 7 D CA 1.015 54.971 54.000 -0.074 0.000 0.846 7 D CB -0.035 40.654 40.800 -0.186 0.000 0.962 7 D HN 0.235 nan 8.370 nan 0.000 0.490 8 H N -0.183 118.932 119.070 0.076 0.000 2.462 8 H HA 0.081 4.636 4.556 -0.002 0.000 0.292 8 H C 2.077 177.486 175.328 0.135 0.000 1.049 8 H CA 0.920 57.038 56.048 0.117 0.000 1.334 8 H CB 0.134 29.933 29.762 0.061 0.000 1.404 8 H HN 0.349 nan 8.280 nan 0.000 0.544 9 I N -0.419 120.261 120.570 0.183 0.000 2.333 9 I HA -0.157 4.012 4.170 -0.002 0.000 0.246 9 I C 2.418 178.584 176.117 0.081 0.000 1.106 9 I CA 0.539 61.903 61.300 0.106 0.000 1.411 9 I CB -0.281 37.754 38.000 0.058 0.000 1.082 9 I HN -0.013 nan 8.210 nan 0.000 0.420 10 S N 1.271 117.021 115.700 0.083 0.000 2.353 10 S HA -0.222 4.247 4.470 -0.002 0.000 0.222 10 S C 1.939 176.583 174.600 0.074 0.000 1.035 10 S CA 1.772 60.010 58.200 0.063 0.000 1.025 10 S CB -0.525 62.713 63.200 0.063 0.000 0.902 10 S HN 0.475 nan 8.310 nan 0.000 0.440 11 F N 2.113 122.093 119.950 0.051 0.000 2.171 11 F HA -0.077 4.450 4.527 0.000 0.000 0.300 11 F C 1.851 177.719 175.800 0.114 0.000 1.090 11 F CA 0.935 58.981 58.000 0.075 0.000 1.293 11 F CB -0.472 38.570 39.000 0.070 0.000 1.013 11 F HN 0.160 nan 8.300 nan 0.000 0.486 12 L N 0.858 121.999 121.223 -0.138 0.000 2.093 12 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 12 L C 2.150 178.947 176.870 -0.123 0.000 1.085 12 L CA 1.882 56.618 54.840 -0.172 0.000 0.755 12 L CB -1.019 41.056 42.059 0.027 0.000 0.904 12 L HN 0.227 nan 8.230 nan 0.000 0.435 13 E N -0.608 119.546 120.200 -0.077 0.000 2.072 13 E HA -0.261 4.087 4.350 -0.002 0.000 0.191 13 E C 2.124 178.670 176.600 -0.090 0.000 0.985 13 E CA 1.329 57.694 56.400 -0.058 0.000 0.801 13 E CB -0.122 29.561 29.700 -0.028 0.000 0.750 13 E HN 0.440 nan 8.360 nan 0.000 0.452 14 K N 0.324 120.651 120.400 -0.122 0.000 2.057 14 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 14 K C 2.029 178.534 176.600 -0.158 0.000 1.050 14 K CA 1.003 57.221 56.287 -0.115 0.000 0.935 14 K CB -0.175 32.279 32.500 -0.076 0.000 0.715 14 K HN 0.053 nan 8.250 nan 0.000 0.439 15 F N 1.843 121.517 119.950 -0.460 0.000 2.095 15 F HA -0.186 4.341 4.527 0.001 0.000 0.298 15 F C 1.838 177.511 175.800 -0.211 0.000 1.104 15 F CA 1.523 59.278 58.000 -0.408 0.000 1.232 15 F CB -0.233 38.366 39.000 -0.668 0.000 0.987 15 F HN -0.026 nan 8.300 nan 0.000 0.475 16 I N 0.417 120.877 120.570 -0.183 0.000 2.226 16 I HA -0.349 3.820 4.170 -0.002 0.000 0.245 16 I C 2.235 178.223 176.117 -0.215 0.000 1.100 16 I CA 1.876 63.058 61.300 -0.198 0.000 1.374 16 I CB -0.640 37.324 38.000 -0.060 0.000 1.057 16 I HN 0.275 nan 8.210 nan 0.000 0.413 17 N N 0.824 119.426 118.700 -0.164 0.000 2.120 17 N HA -0.224 4.515 4.740 -0.002 0.000 0.188 17 N C 1.482 176.896 175.510 -0.160 0.000 1.024 17 N CA 1.719 54.688 53.050 -0.135 0.000 0.852 17 N CB -0.044 38.386 38.487 -0.095 0.000 1.003 17 N HN 0.204 nan 8.380 nan 0.000 0.424 18 D N -0.348 119.931 120.400 -0.202 0.000 2.117 18 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 18 D C 2.030 178.189 176.300 -0.235 0.000 0.987 18 D CA 0.787 54.672 54.000 -0.193 0.000 0.829 18 D CB -0.402 40.289 40.800 -0.181 0.000 0.961 18 D HN 0.147 nan 8.370 nan 0.000 0.460 19 V N 1.813 121.506 119.914 -0.368 0.000 2.295 19 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 19 V C 2.075 178.055 176.094 -0.190 0.000 1.049 19 V CA 1.487 63.592 62.300 -0.326 0.000 1.024 19 V CB -0.436 31.128 31.823 -0.432 0.000 0.648 19 V HN 0.138 nan 8.190 nan 0.000 0.447 20 N N 0.013 118.609 118.700 -0.174 0.000 2.142 20 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 20 N C 1.917 177.368 175.510 -0.097 0.000 1.023 20 N CA 1.900 54.874 53.050 -0.126 0.000 0.852 20 N CB -0.637 37.772 38.487 -0.130 0.000 0.998 20 N HN 0.455 nan 8.380 nan 0.000 0.424 21 T N 1.739 116.235 114.554 -0.098 0.000 2.746 21 T HA -0.093 4.255 4.350 -0.002 0.000 0.267 21 T C 1.970 176.635 174.700 -0.057 0.000 1.039 21 T CA 0.604 62.662 62.100 -0.070 0.000 1.142 21 T CB -0.319 68.509 68.868 -0.066 0.000 0.866 21 T HN 0.104 nan 8.240 nan 0.000 0.444 22 L N 1.250 122.431 121.223 -0.070 0.000 1.994 22 L HA -0.091 4.247 4.340 -0.002 0.000 0.208 22 L C 2.487 179.335 176.870 -0.037 0.000 1.071 22 L CA 1.964 56.774 54.840 -0.050 0.000 0.745 22 L CB -1.399 40.623 42.059 -0.061 0.000 0.892 22 L HN 0.158 nan 8.230 nan 0.000 0.431 23 T N 0.301 114.827 114.554 -0.047 0.000 2.624 23 T HA -0.277 4.072 4.350 -0.002 0.000 0.268 23 T C 1.912 176.603 174.700 -0.015 0.000 1.041 23 T CA 1.831 63.912 62.100 -0.031 0.000 1.159 23 T CB -0.808 68.037 68.868 -0.039 0.000 0.863 23 T HN 0.576 nan 8.240 nan 0.000 0.434 24 A N 1.326 124.133 122.820 -0.021 0.000 1.908 24 A HA -0.180 4.138 4.320 -0.002 0.000 0.218 24 A C 2.287 179.872 177.584 0.001 0.000 1.181 24 A CA 2.022 54.054 52.037 -0.008 0.000 0.627 24 A CB -0.524 18.464 19.000 -0.020 0.000 0.818 24 A HN 0.472 nan 8.150 nan 0.000 0.445 25 K N -0.617 119.779 120.400 -0.006 0.000 2.057 25 K HA 0.062 4.380 4.320 -0.002 0.000 0.206 25 K C 1.857 178.461 176.600 0.008 0.000 1.050 25 K CA 1.158 57.446 56.287 0.001 0.000 0.935 25 K CB -0.275 32.222 32.500 -0.005 0.000 0.715 25 K HN 0.473 nan 8.250 nan 0.000 0.439 26 L N 0.513 121.738 121.223 0.004 0.000 2.141 26 L HA -0.136 4.203 4.340 -0.002 0.000 0.209 26 L C 1.697 178.576 176.870 0.014 0.000 1.094 26 L CA 1.029 55.874 54.840 0.008 0.000 0.763 26 L CB -0.148 41.912 42.059 0.002 0.000 0.908 26 L HN 0.207 nan 8.230 nan 0.000 0.437 27 L N -1.061 120.174 121.223 0.020 0.000 2.640 27 L HA 0.037 4.376 4.340 -0.002 0.000 0.230 27 L C 2.255 179.166 176.870 0.068 0.000 1.123 27 L CA -0.101 54.763 54.840 0.040 0.000 0.900 27 L CB -0.223 41.863 42.059 0.045 0.000 1.146 27 L HN 0.156 nan 8.230 nan 0.000 0.484 28 K N 1.167 121.597 120.400 0.050 0.000 2.044 28 K HA -0.240 4.078 4.320 -0.002 0.000 0.210 28 K C 1.164 177.805 176.600 0.068 0.000 1.049 28 K CA 2.149 58.467 56.287 0.052 0.000 0.927 28 K CB 0.100 32.619 32.500 0.033 0.000 0.713 28 K HN 0.253 nan 8.250 nan 0.000 0.443 29 D N 0.828 121.267 120.400 0.066 0.000 2.144 29 D HA -0.149 4.490 4.640 -0.002 0.000 0.200 29 D C 1.870 178.244 176.300 0.124 0.000 0.978 29 D CA 0.648 54.694 54.000 0.076 0.000 0.833 29 D CB -0.205 40.629 40.800 0.058 0.000 0.961 29 D HN 0.169 nan 8.370 nan 0.000 0.470 30 L N 0.954 122.267 121.223 0.150 0.000 2.046 30 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 30 L C 2.075 179.162 176.870 0.361 0.000 1.077 30 L CA 1.714 56.706 54.840 0.255 0.000 0.747 30 L CB -0.530 41.630 42.059 0.169 0.000 0.896 30 L HN -0.030 nan 8.230 nan 0.000 0.432 31 Q N -1.188 118.768 119.800 0.261 0.000 2.096 31 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 31 Q C 1.964 178.048 176.000 0.141 0.000 0.982 31 Q CA 2.317 58.227 55.803 0.178 0.000 0.850 31 Q CB -0.363 28.439 28.738 0.107 0.000 0.901 31 Q HN 0.554 nan 8.270 nan 0.000 0.422 32 T N 0.815 115.441 114.554 0.120 0.000 2.821 32 T HA -0.169 4.179 4.350 -0.002 0.000 0.267 32 T C 1.599 176.352 174.700 0.089 0.000 1.046 32 T CA 1.172 63.321 62.100 0.082 0.000 1.139 32 T CB -0.124 68.781 68.868 0.061 0.000 0.871 32 T HN 0.330 nan 8.240 nan 0.000 0.454 33 E N -0.012 120.268 120.200 0.133 0.000 2.150 33 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 33 E C 0.981 177.594 176.600 0.022 0.000 0.985 33 E CA 0.928 57.373 56.400 0.075 0.000 0.814 33 E CB -0.020 29.743 29.700 0.105 0.000 0.752 33 E HN 0.601 nan 8.360 nan 0.000 0.466 34 Y N -0.545 119.774 120.300 0.031 0.000 2.457 34 Y HA 0.239 4.788 4.550 -0.002 0.000 0.263 34 Y C 1.247 177.120 175.900 -0.044 0.000 1.164 34 Y CA 0.545 58.643 58.100 -0.004 0.000 1.274 34 Y CB 0.987 39.432 38.460 -0.025 0.000 1.097 34 Y HN 0.166 nan 8.280 nan 0.000 0.523 35 G N 1.720 110.576 108.800 0.093 0.000 2.246 35 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.273 35 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.273 35 G C 0.074 174.982 174.900 0.014 0.000 1.055 35 G CA 0.622 45.745 45.100 0.037 0.000 0.851 35 G HN 0.510 nan 8.290 nan 0.000 0.500 36 I N -2.844 117.726 120.570 0.002 0.000 3.108 36 I HA 0.913 5.082 4.170 -0.002 0.000 0.312 36 I C 0.390 176.491 176.117 -0.026 0.000 1.095 36 I CA -0.765 60.509 61.300 -0.044 0.000 1.000 36 I CB 2.111 40.029 38.000 -0.138 0.000 1.229 36 I HN 0.283 nan 8.210 nan 0.000 0.454 37 S N 2.193 117.876 115.700 -0.028 0.000 2.730 37 S HA 0.686 5.155 4.470 -0.002 0.000 0.284 37 S C 1.058 175.655 174.600 -0.005 0.000 1.153 37 S CA -0.168 58.027 58.200 -0.009 0.000 0.995 37 S CB 1.564 64.760 63.200 -0.006 0.000 1.058 37 S HN 1.006 nan 8.310 nan 0.000 0.552 38 A N 1.380 124.206 122.820 0.010 0.000 1.865 38 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 38 A C 2.213 179.821 177.584 0.040 0.000 1.191 38 A CA 1.661 53.712 52.037 0.023 0.000 0.623 38 A CB -1.161 17.843 19.000 0.008 0.000 0.826 38 A HN 0.947 nan 8.150 nan 0.000 0.444 39 E N 0.329 120.548 120.200 0.031 0.000 2.118 39 E HA -0.282 4.066 4.350 -0.002 0.000 0.195 39 E C 1.898 178.537 176.600 0.066 0.000 0.992 39 E CA 1.582 58.020 56.400 0.063 0.000 0.804 39 E CB -0.742 28.980 29.700 0.038 0.000 0.741 39 E HN 0.812 nan 8.360 nan 0.000 0.458 40 Q N 0.678 120.486 119.800 0.013 0.000 2.079 40 Q HA -0.080 4.259 4.340 -0.002 0.000 0.200 40 Q C 2.347 178.322 176.000 -0.042 0.000 0.974 40 Q CA 1.661 57.449 55.803 -0.025 0.000 0.840 40 Q CB -0.127 28.576 28.738 -0.058 0.000 0.898 40 Q HN 0.273 nan 8.270 nan 0.000 0.430 41 S N -0.366 115.313 115.700 -0.035 0.000 2.419 41 S HA -0.220 4.249 4.470 -0.002 0.000 0.233 41 S C 1.774 176.438 174.600 0.106 0.000 1.016 41 S CA 1.039 59.233 58.200 -0.011 0.000 0.974 41 S CB -0.223 63.022 63.200 0.075 0.000 0.786 41 S HN 0.493 nan 8.310 nan 0.000 0.492 42 H N 0.039 119.112 119.070 0.005 0.000 2.326 42 H HA -0.019 4.536 4.556 -0.002 0.000 0.301 42 H C 2.069 177.401 175.328 0.006 0.000 1.081 42 H CA 1.719 57.774 56.048 0.011 0.000 1.334 42 H CB -0.128 29.634 29.762 0.001 0.000 1.385 42 H HN 0.314 nan 8.280 nan 0.000 0.504 43 V N 1.563 121.409 119.914 -0.114 0.000 2.392 43 V HA -0.287 3.831 4.120 -0.002 0.000 0.249 43 V C 2.839 178.861 176.094 -0.119 0.000 1.059 43 V CA 1.533 63.740 62.300 -0.154 0.000 1.051 43 V CB -0.577 31.204 31.823 -0.070 0.000 0.658 43 V HN 0.381 nan 8.190 nan 0.000 0.455 44 L N -0.209 120.976 121.223 -0.064 0.000 2.046 44 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 44 L C 2.402 179.274 176.870 0.003 0.000 1.077 44 L CA 2.058 56.884 54.840 -0.023 0.000 0.747 44 L CB -0.696 41.354 42.059 -0.014 0.000 0.896 44 L HN 0.465 nan 8.230 nan 0.000 0.432 45 N N -0.179 118.525 118.700 0.007 0.000 2.142 45 N HA -0.181 4.558 4.740 -0.002 0.000 0.186 45 N C 2.047 177.527 175.510 -0.049 0.000 1.023 45 N CA 0.978 54.031 53.050 0.006 0.000 0.852 45 N CB 0.054 38.570 38.487 0.048 0.000 0.998 45 N HN 0.229 nan 8.380 nan 0.000 0.424 46 M N 0.749 120.267 119.600 -0.136 0.000 2.065 46 M HA -0.190 4.288 4.480 -0.002 0.000 0.259 46 M C 2.054 178.311 176.300 -0.071 0.000 1.069 46 M CA 1.445 56.666 55.300 -0.131 0.000 1.110 46 M CB -0.348 32.124 32.600 -0.214 0.000 1.328 46 M HN 0.196 nan 8.290 nan 0.000 0.405 47 L N 0.046 121.230 121.223 -0.065 0.000 2.349 47 L HA -0.193 4.146 4.340 -0.002 0.000 0.220 47 L C 2.637 179.494 176.870 -0.020 0.000 1.130 47 L CA 1.222 56.039 54.840 -0.037 0.000 0.791 47 L CB -0.779 41.261 42.059 -0.032 0.000 0.918 47 L HN 0.464 nan 8.230 nan 0.000 0.444 48 S N -0.618 115.071 115.700 -0.017 0.000 2.436 48 S HA -0.050 4.418 4.470 -0.002 0.000 0.228 48 S C 1.844 176.439 174.600 -0.009 0.000 1.014 48 S CA 0.332 58.528 58.200 -0.007 0.000 0.950 48 S CB -0.293 62.905 63.200 -0.003 0.000 0.784 48 S HN 0.371 nan 8.310 nan 0.000 0.504 49 I N 1.930 122.491 120.570 -0.014 0.000 2.252 49 I HA -0.036 4.133 4.170 -0.002 0.000 0.245 49 I C 0.971 177.083 176.117 -0.008 0.000 1.102 49 I CA 1.228 62.523 61.300 -0.009 0.000 1.385 49 I CB -0.125 37.868 38.000 -0.013 0.000 1.064 49 I HN 0.646 nan 8.210 nan 0.000 0.414 50 E N -0.543 119.650 120.200 -0.013 0.000 2.389 50 E HA 0.469 4.818 4.350 -0.002 0.000 0.281 50 E C -1.279 175.313 176.600 -0.014 0.000 1.111 50 E CA -0.917 55.477 56.400 -0.010 0.000 0.869 50 E CB 0.864 30.559 29.700 -0.007 0.000 1.259 50 E HN -0.056 nan 8.360 nan 0.000 0.434 51 A N 2.307 125.122 122.820 -0.010 0.000 2.410 51 A HA 0.519 4.837 4.320 -0.002 0.000 0.292 51 A C -0.513 177.064 177.584 -0.012 0.000 1.232 51 A CA -0.243 51.788 52.037 -0.011 0.000 0.893 51 A CB -0.477 18.519 19.000 -0.007 0.000 1.131 51 A HN 0.441 nan 8.150 nan 0.000 0.530 52 L N 1.976 123.188 121.223 -0.017 0.000 2.332 52 L HA 0.626 4.964 4.340 -0.002 0.000 0.269 52 L C 1.100 177.961 176.870 -0.016 0.000 1.016 52 L CA -0.671 54.159 54.840 -0.017 0.000 0.809 52 L CB 2.069 44.114 42.059 -0.023 0.000 1.280 52 L HN 0.769 nan 8.230 nan 0.000 0.447 53 T N -2.506 112.040 114.554 -0.013 0.000 2.897 53 T HA 0.333 4.682 4.350 -0.002 0.000 0.278 53 T C 1.284 175.976 174.700 -0.013 0.000 0.981 53 T CA -0.380 61.713 62.100 -0.011 0.000 0.973 53 T CB 1.245 70.108 68.868 -0.008 0.000 1.092 53 T HN 0.344 nan 8.240 nan 0.000 0.543 54 V N 0.245 120.152 119.914 -0.011 0.000 2.252 54 V HA -0.006 4.113 4.120 -0.002 0.000 0.249 54 V C 2.887 178.976 176.094 -0.008 0.000 1.056 54 V CA 2.087 64.381 62.300 -0.010 0.000 1.022 54 V CB -2.142 29.676 31.823 -0.008 0.000 0.641 54 V HN 1.049 nan 8.190 nan 0.000 0.445 55 G N -0.498 108.298 108.800 -0.007 0.000 2.469 55 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.219 55 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.219 55 G C 1.535 176.432 174.900 -0.005 0.000 1.150 55 G CA 1.131 46.228 45.100 -0.005 0.000 0.763 55 G HN 0.635 nan 8.290 nan 0.000 0.561 56 Q N -0.418 119.378 119.800 -0.008 0.000 2.061 56 Q HA -0.139 4.199 4.340 -0.002 0.000 0.204 56 Q C 2.504 178.498 176.000 -0.011 0.000 0.984 56 Q CA 1.462 57.259 55.803 -0.009 0.000 0.846 56 Q CB -0.290 28.441 28.738 -0.012 0.000 0.902 56 Q HN 0.579 nan 8.270 nan 0.000 0.421 57 I N 0.371 120.932 120.570 -0.016 0.000 2.830 57 I HA -0.153 4.016 4.170 -0.002 0.000 0.263 57 I C 1.577 177.691 176.117 -0.006 0.000 1.230 57 I CA 1.403 62.691 61.300 -0.020 0.000 1.480 57 I CB -0.126 37.855 38.000 -0.032 0.000 1.095 57 I HN 0.039 nan 8.210 nan 0.000 0.455 58 T N -0.105 114.448 114.554 -0.002 0.000 2.770 58 T HA -0.092 4.257 4.350 -0.002 0.000 0.258 58 T C 1.783 176.488 174.700 0.009 0.000 1.039 58 T CA 1.369 63.472 62.100 0.005 0.000 1.143 58 T CB -0.257 68.612 68.868 0.002 0.000 0.866 58 T HN 0.423 nan 8.240 nan 0.000 0.428 59 E N 0.933 121.136 120.200 0.006 0.000 2.208 59 E HA -0.081 4.267 4.350 -0.002 0.000 0.193 59 E C 2.175 178.783 176.600 0.013 0.000 0.988 59 E CA 0.642 57.048 56.400 0.009 0.000 0.828 59 E CB 0.088 29.791 29.700 0.006 0.000 0.763 59 E HN 0.337 nan 8.360 nan 0.000 0.478 60 K N 0.447 120.854 120.400 0.012 0.000 1.965 60 K HA -0.177 4.141 4.320 -0.002 0.000 0.214 60 K C 2.202 178.822 176.600 0.033 0.000 1.046 60 K CA 1.474 57.771 56.287 0.017 0.000 0.944 60 K CB -0.131 32.374 32.500 0.008 0.000 0.726 60 K HN 0.106 nan 8.250 nan 0.000 0.441 61 Q N -0.559 119.266 119.800 0.042 0.000 2.364 61 Q HA -0.055 4.283 4.340 -0.002 0.000 0.209 61 Q C 0.236 176.261 176.000 0.042 0.000 0.977 61 Q CA 0.702 56.544 55.803 0.066 0.000 0.885 61 Q CB 0.029 28.819 28.738 0.086 0.000 0.941 61 Q HN 0.594 nan 8.270 nan 0.000 0.464 62 G N 0.592 109.409 108.800 0.029 0.000 2.438 62 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.272 62 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.272 62 G C -0.586 174.325 174.900 0.018 0.000 0.991 62 G CA 0.127 45.239 45.100 0.021 0.000 1.348 62 G HN 0.179 nan 8.290 nan 0.000 0.483 63 V N 1.929 121.852 119.914 0.016 0.000 3.206 63 V HA 0.550 4.669 4.120 -0.002 0.000 0.305 63 V C 0.582 176.682 176.094 0.009 0.000 1.257 63 V CA -1.194 61.114 62.300 0.013 0.000 1.057 63 V CB 2.132 33.965 31.823 0.018 0.000 1.075 63 V HN 0.596 nan 8.190 nan 0.000 0.443 64 N N 0.745 119.449 118.700 0.007 0.000 2.263 64 N HA 0.197 4.936 4.740 -0.002 0.000 0.239 64 N C 0.785 176.298 175.510 0.004 0.000 1.317 64 N CA -0.061 52.993 53.050 0.005 0.000 0.909 64 N CB 0.231 38.721 38.487 0.004 0.000 1.171 64 N HN 0.557 nan 8.380 nan 0.000 0.492 65 K N 0.511 120.913 120.400 0.003 0.000 1.992 65 K HA -0.184 4.134 4.320 -0.002 0.000 0.227 65 K C 1.761 178.362 176.600 0.001 0.000 1.016 65 K CA 1.556 57.844 56.287 0.002 0.000 1.059 65 K CB -0.781 31.720 32.500 0.001 0.000 0.752 65 K HN 0.554 nan 8.250 nan 0.000 0.449 66 A N 1.479 124.299 122.820 0.001 0.000 1.969 66 A HA -0.344 3.975 4.320 -0.002 0.000 0.223 66 A C 2.296 179.880 177.584 0.000 0.000 1.218 66 A CA 2.802 54.839 52.037 0.000 0.000 0.667 66 A CB -1.344 17.655 19.000 -0.000 0.000 0.826 66 A HN 0.596 nan 8.150 nan 0.000 0.472 67 A N -0.895 121.926 122.820 0.002 0.000 1.912 67 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 67 A C 2.197 179.783 177.584 0.003 0.000 1.309 67 A CA 2.822 54.861 52.037 0.004 0.000 0.726 67 A CB -1.504 17.500 19.000 0.007 0.000 0.840 67 A HN 0.801 nan 8.150 nan 0.000 0.473 68 V N -0.148 119.769 119.914 0.005 0.000 2.231 68 V HA -0.309 3.810 4.120 -0.002 0.000 0.250 68 V C 2.884 178.976 176.094 -0.003 0.000 1.058 68 V CA 2.876 65.177 62.300 0.002 0.000 1.022 68 V CB -1.186 30.638 31.823 0.001 0.000 0.640 68 V HN 0.833 nan 8.190 nan 0.000 0.445 69 S N 0.485 116.183 115.700 -0.003 0.000 2.381 69 S HA -0.353 4.115 4.470 -0.002 0.000 0.230 69 S C 2.200 176.797 174.600 -0.006 0.000 1.052 69 S CA 2.627 60.824 58.200 -0.005 0.000 1.068 69 S CB -0.488 62.710 63.200 -0.004 0.000 0.918 69 S HN 0.742 nan 8.310 nan 0.000 0.448 70 R N 0.851 121.349 120.500 -0.004 0.000 2.083 70 R HA -0.068 4.271 4.340 -0.002 0.000 0.237 70 R C 2.429 178.725 176.300 -0.007 0.000 1.137 70 R CA 1.678 57.775 56.100 -0.005 0.000 0.951 70 R CB -0.662 29.636 30.300 -0.003 0.000 0.851 70 R HN 0.359 nan 8.270 nan 0.000 0.434 71 R N 0.828 121.324 120.500 -0.006 0.000 2.096 71 R HA -0.059 4.280 4.340 -0.002 0.000 0.235 71 R C 2.345 178.636 176.300 -0.016 0.000 1.127 71 R CA 1.604 57.698 56.100 -0.010 0.000 0.968 71 R CB -0.537 29.759 30.300 -0.006 0.000 0.861 71 R HN 0.210 nan 8.270 nan 0.000 0.440 72 V N 1.444 121.349 119.914 -0.015 0.000 2.548 72 V HA -0.175 3.944 4.120 -0.002 0.000 0.249 72 V C 2.229 178.314 176.094 -0.015 0.000 1.055 72 V CA 1.508 63.797 62.300 -0.018 0.000 1.065 72 V CB -0.422 31.392 31.823 -0.016 0.000 0.681 72 V HN 0.266 nan 8.190 nan 0.000 0.462 73 K N 0.227 120.620 120.400 -0.012 0.000 2.057 73 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 73 K C 2.268 178.862 176.600 -0.011 0.000 1.050 73 K CA 1.217 57.498 56.287 -0.010 0.000 0.935 73 K CB -0.139 32.356 32.500 -0.008 0.000 0.715 73 K HN 0.423 nan 8.250 nan 0.000 0.439 74 K N 0.750 121.143 120.400 -0.013 0.000 2.057 74 K HA -0.078 4.240 4.320 -0.002 0.000 0.206 74 K C 2.099 178.688 176.600 -0.019 0.000 1.050 74 K CA 1.003 57.281 56.287 -0.015 0.000 0.935 74 K CB -0.079 32.412 32.500 -0.016 0.000 0.715 74 K HN 0.076 nan 8.250 nan 0.000 0.439 75 L N 0.751 121.958 121.223 -0.025 0.000 2.046 75 L HA -0.174 4.164 4.340 -0.002 0.000 0.208 75 L C 2.316 179.174 176.870 -0.020 0.000 1.077 75 L CA 0.966 55.787 54.840 -0.033 0.000 0.747 75 L CB -0.298 41.736 42.059 -0.042 0.000 0.896 75 L HN 0.166 nan 8.230 nan 0.000 0.432 76 L N -0.447 120.768 121.223 -0.015 0.000 2.275 76 L HA -0.165 4.173 4.340 -0.002 0.000 0.215 76 L C 1.814 178.680 176.870 -0.005 0.000 1.119 76 L CA 1.244 56.078 54.840 -0.009 0.000 0.790 76 L CB -0.308 41.746 42.059 -0.008 0.000 0.919 76 L HN 0.344 nan 8.230 nan 0.000 0.443 77 N N -1.183 117.513 118.700 -0.007 0.000 2.424 77 N HA 0.014 4.753 4.740 -0.002 0.000 0.178 77 N C 1.515 177.023 175.510 -0.003 0.000 1.060 77 N CA 0.573 53.620 53.050 -0.005 0.000 0.901 77 N CB 0.168 38.651 38.487 -0.006 0.000 0.979 77 N HN 0.245 nan 8.380 nan 0.000 0.451 78 A N 0.661 123.479 122.820 -0.003 0.000 2.267 78 A HA 0.112 4.431 4.320 -0.002 0.000 0.213 78 A C 0.118 177.710 177.584 0.014 0.000 1.192 78 A CA 0.025 52.064 52.037 0.003 0.000 0.851 78 A CB 0.118 19.117 19.000 -0.002 0.000 0.881 78 A HN 0.240 nan 8.150 nan 0.000 0.494 79 E N -1.515 118.691 120.200 0.010 0.000 2.260 79 E HA -0.170 4.179 4.350 -0.002 0.000 0.204 79 E C -0.008 176.610 176.600 0.030 0.000 1.319 79 E CA 0.453 56.864 56.400 0.017 0.000 0.679 79 E CB -1.617 28.095 29.700 0.019 0.000 1.158 79 E HN 0.628 nan 8.360 nan 0.000 0.376 80 L N -0.880 120.352 121.223 0.016 0.000 2.993 80 L HA 0.272 4.611 4.340 -0.002 0.000 0.264 80 L C 0.342 177.214 176.870 0.004 0.000 1.154 80 L CA -0.052 54.797 54.840 0.016 0.000 0.972 80 L CB 1.030 43.073 42.059 -0.026 0.000 1.373 80 L HN 0.033 nan 8.230 nan 0.000 0.564 81 V N -0.342 119.571 119.914 -0.001 0.000 3.113 81 V HA 0.450 4.569 4.120 -0.002 0.000 0.316 81 V C -0.812 175.283 176.094 0.001 0.000 1.125 81 V CA -0.752 61.545 62.300 -0.004 0.000 1.026 81 V CB 2.582 34.397 31.823 -0.013 0.000 1.080 81 V HN 0.036 nan 8.190 nan 0.000 0.444 82 K N 1.787 122.187 120.400 -0.000 0.000 2.652 82 K HA 0.471 4.790 4.320 -0.002 0.000 0.249 82 K C -0.858 175.741 176.600 -0.002 0.000 0.986 82 K CA -0.476 55.812 56.287 0.001 0.000 0.867 82 K CB 2.167 34.670 32.500 0.004 0.000 1.201 82 K HN 0.529 nan 8.250 nan 0.000 0.450 97 I N 2.672 123.238 120.570 -0.008 0.000 8.102 97 I HA -0.145 4.023 4.170 -0.002 0.000 0.126 97 I C -0.415 175.696 176.117 -0.010 0.000 1.850 97 I CA 0.896 62.190 61.300 -0.010 0.000 2.038 97 I CB -0.537 37.455 38.000 -0.014 0.000 3.769 97 I HN 0.527 nan 8.210 nan 0.000 0.169 98 K N 6.091 126.487 120.400 -0.007 0.000 2.433 98 K HA 0.837 5.155 4.320 -0.002 0.000 0.252 98 K C -0.841 175.758 176.600 -0.002 0.000 1.015 98 K CA -1.035 55.249 56.287 -0.004 0.000 0.860 98 K CB 1.573 34.073 32.500 -0.001 0.000 1.359 98 K HN 0.462 nan 8.250 nan 0.000 0.452 99 L N 1.488 122.712 121.223 0.002 0.000 2.456 99 L HA 0.326 4.665 4.340 -0.002 0.000 0.257 99 L C 0.488 177.367 176.870 0.015 0.000 1.162 99 L CA -0.444 54.402 54.840 0.009 0.000 0.808 99 L CB 1.453 43.520 42.059 0.014 0.000 1.136 99 L HN 0.844 nan 8.230 nan 0.000 0.466 100 S N -1.013 114.701 115.700 0.024 0.000 2.726 100 S HA 0.202 4.671 4.470 -0.002 0.000 0.308 100 S C 0.510 175.134 174.600 0.040 0.000 1.115 100 S CA -0.538 57.679 58.200 0.028 0.000 0.965 100 S CB 1.383 64.601 63.200 0.029 0.000 1.145 100 S HN 0.712 nan 8.310 nan 0.000 0.532 101 N N 0.718 119.442 118.700 0.040 0.000 2.094 101 N HA -0.222 4.517 4.740 -0.002 0.000 0.191 101 N C 1.765 177.321 175.510 0.076 0.000 1.023 101 N CA 1.539 54.617 53.050 0.048 0.000 0.857 101 N CB -0.255 38.256 38.487 0.040 0.000 1.013 101 N HN 0.705 nan 8.380 nan 0.000 0.426 102 K N -0.442 120.013 120.400 0.092 0.000 2.103 102 K HA -0.026 4.292 4.320 -0.002 0.000 0.204 102 K C 1.976 178.689 176.600 0.188 0.000 1.052 102 K CA 1.250 57.633 56.287 0.161 0.000 0.945 102 K CB -0.207 32.382 32.500 0.148 0.000 0.722 102 K HN 0.290 nan 8.250 nan 0.000 0.443 103 G N 1.035 109.901 108.800 0.109 0.000 2.403 103 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.216 103 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.216 103 G C 1.425 176.381 174.900 0.093 0.000 1.154 103 G CA 0.497 45.647 45.100 0.083 0.000 0.784 103 G HN 0.258 nan 8.290 nan 0.000 0.538 104 K N 0.495 120.936 120.400 0.068 0.000 2.097 104 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 104 K C 2.380 179.004 176.600 0.040 0.000 1.049 104 K CA 1.357 57.670 56.287 0.043 0.000 0.933 104 K CB -0.145 32.375 32.500 0.034 0.000 0.717 104 K HN 0.280 nan 8.250 nan 0.000 0.442 105 K N -0.269 120.178 120.400 0.079 0.000 2.057 105 K HA -0.216 4.102 4.320 -0.002 0.000 0.207 105 K C 2.148 178.770 176.600 0.037 0.000 1.049 105 K CA 1.475 57.818 56.287 0.093 0.000 0.931 105 K CB -0.292 32.317 32.500 0.181 0.000 0.714 105 K HN 0.176 nan 8.250 nan 0.000 0.440 106 Y N 1.419 121.628 120.300 -0.151 0.000 2.114 106 Y HA -0.249 4.300 4.550 -0.002 0.000 0.284 106 Y C 1.841 177.590 175.900 -0.252 0.000 1.143 106 Y CA 1.506 59.316 58.100 -0.483 0.000 1.135 106 Y CB -0.234 37.761 38.460 -0.775 0.000 0.980 106 Y HN 0.004 nan 8.280 nan 0.000 0.499 107 I N 1.073 121.510 120.570 -0.222 0.000 2.248 107 I HA -0.313 3.856 4.170 -0.002 0.000 0.248 107 I C 2.324 178.303 176.117 -0.230 0.000 1.107 107 I CA 1.535 62.697 61.300 -0.230 0.000 1.373 107 I CB -1.208 36.766 38.000 -0.043 0.000 1.055 107 I HN 0.343 nan 8.210 nan 0.000 0.418 108 K N 0.352 120.661 120.400 -0.152 0.000 2.057 108 K HA -0.204 4.114 4.320 -0.002 0.000 0.207 108 K C 2.009 178.522 176.600 -0.146 0.000 1.049 108 K CA 1.291 57.512 56.287 -0.110 0.000 0.931 108 K CB -0.124 32.343 32.500 -0.054 0.000 0.714 108 K HN 0.343 nan 8.250 nan 0.000 0.440 109 E N 0.414 120.499 120.200 -0.190 0.000 2.153 109 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 109 E C 2.094 178.553 176.600 -0.235 0.000 0.988 109 E CA 0.784 57.079 56.400 -0.175 0.000 0.811 109 E CB 0.136 29.755 29.700 -0.136 0.000 0.746 109 E HN 0.140 nan 8.360 nan 0.000 0.466 110 R N 0.431 120.705 120.500 -0.376 0.000 2.090 110 R HA -0.096 4.242 4.340 -0.002 0.000 0.228 110 R C 1.797 177.990 176.300 -0.178 0.000 1.110 110 R CA 0.908 56.807 56.100 -0.334 0.000 0.973 110 R CB 0.167 30.163 30.300 -0.507 0.000 0.869 110 R HN -0.056 nan 8.270 nan 0.000 0.440 111 K N 0.631 120.941 120.400 -0.150 0.000 2.026 111 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 111 K C 2.074 178.635 176.600 -0.065 0.000 1.048 111 K CA 1.386 57.622 56.287 -0.084 0.000 0.929 111 K CB -0.509 31.951 32.500 -0.068 0.000 0.713 111 K HN 0.221 nan 8.250 nan 0.000 0.439 112 A N 1.743 124.512 122.820 -0.085 0.000 1.892 112 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 112 A C 2.364 179.900 177.584 -0.080 0.000 1.188 112 A CA 1.615 53.598 52.037 -0.089 0.000 0.631 112 A CB -0.728 18.204 19.000 -0.114 0.000 0.822 112 A HN 0.214 nan 8.150 nan 0.000 0.447 113 I N -0.702 119.822 120.570 -0.076 0.000 2.142 113 I HA -0.279 3.890 4.170 -0.002 0.000 0.240 113 I C 2.573 178.692 176.117 0.004 0.000 1.078 113 I CA 1.349 62.627 61.300 -0.038 0.000 1.343 113 I CB -0.347 37.626 38.000 -0.046 0.000 1.046 113 I HN 0.260 nan 8.210 nan 0.000 0.405 114 M N -0.123 119.468 119.600 -0.016 0.000 2.202 114 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 114 M C 2.459 178.778 176.300 0.032 0.000 1.063 114 M CA 1.503 56.805 55.300 0.003 0.000 1.097 114 M CB -1.450 31.142 32.600 -0.015 0.000 1.382 114 M HN 0.144 nan 8.290 nan 0.000 0.413 115 S N -0.817 114.905 115.700 0.037 0.000 2.357 115 S HA -0.126 4.343 4.470 -0.002 0.000 0.221 115 S C 1.833 176.514 174.600 0.134 0.000 1.031 115 S CA 0.956 59.197 58.200 0.068 0.000 0.982 115 S CB -0.284 62.947 63.200 0.051 0.000 0.853 115 S HN 0.454 nan 8.310 nan 0.000 0.458 116 H N 1.520 120.591 119.070 0.001 0.000 2.293 116 H HA 0.022 4.577 4.556 -0.002 0.000 0.300 116 H C 2.023 177.358 175.328 0.013 0.000 1.082 116 H CA 1.340 57.392 56.048 0.007 0.000 1.308 116 H CB -0.425 29.339 29.762 0.003 0.000 1.375 116 H HN 0.219 nan 8.280 nan 0.000 0.495 117 I N 0.186 120.835 120.570 0.132 0.000 2.163 117 I HA -0.239 3.929 4.170 -0.002 0.000 0.243 117 I C 2.590 178.738 176.117 0.050 0.000 1.085 117 I CA 1.430 62.770 61.300 0.065 0.000 1.347 117 I CB -1.554 36.478 38.000 0.052 0.000 1.044 117 I HN 0.265 nan 8.210 nan 0.000 0.408 118 A N -0.199 122.654 122.820 0.056 0.000 1.930 118 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 118 A C 2.623 180.245 177.584 0.063 0.000 1.175 118 A CA 1.998 54.070 52.037 0.058 0.000 0.627 118 A CB -0.776 18.255 19.000 0.052 0.000 0.815 118 A HN 0.415 nan 8.150 nan 0.000 0.443 119 S N -0.148 115.583 115.700 0.052 0.000 2.348 119 S HA -0.172 4.296 4.470 -0.002 0.000 0.221 119 S C 1.435 176.048 174.600 0.021 0.000 1.033 119 S CA 1.664 59.887 58.200 0.039 0.000 1.010 119 S CB -0.481 62.736 63.200 0.028 0.000 0.891 119 S HN 0.537 nan 8.310 nan 0.000 0.442 120 D N 0.323 120.715 120.400 -0.014 0.000 2.378 120 D HA 0.065 4.704 4.640 -0.002 0.000 0.227 120 D C 1.152 177.462 176.300 0.016 0.000 1.012 120 D CA 0.486 54.471 54.000 -0.026 0.000 0.905 120 D CB -0.044 40.715 40.800 -0.068 0.000 0.895 120 D HN 0.404 nan 8.370 nan 0.000 0.532 121 M N -1.092 118.541 119.600 0.056 0.000 2.405 121 M HA 0.060 4.539 4.480 -0.002 0.000 0.292 121 M C 0.569 176.977 176.300 0.180 0.000 1.111 121 M CA 0.325 55.682 55.300 0.095 0.000 0.979 121 M CB 0.901 33.558 32.600 0.096 0.000 1.426 121 M HN -0.262 nan 8.290 nan 0.000 0.509 122 T N -1.496 113.166 114.554 0.179 0.000 3.412 122 T HA 0.076 4.425 4.350 -0.002 0.000 0.305 122 T C 1.081 175.929 174.700 0.247 0.000 0.892 122 T CA 0.579 62.887 62.100 0.346 0.000 0.936 122 T CB 0.193 69.212 68.868 0.252 0.000 1.202 122 T HN 0.402 nan 8.240 nan 0.000 0.621 123 S N 1.112 116.874 115.700 0.104 0.000 2.603 123 S HA -0.040 4.429 4.470 -0.002 0.000 0.229 123 S C 1.290 175.898 174.600 0.013 0.000 0.972 123 S CA 0.734 58.965 58.200 0.053 0.000 0.935 123 S CB -0.184 63.023 63.200 0.013 0.000 0.769 123 S HN 0.673 nan 8.310 nan 0.000 0.536 124 D N -0.591 119.783 120.400 -0.044 0.000 2.433 124 D HA 0.158 4.797 4.640 -0.002 0.000 0.211 124 D C -0.045 176.142 176.300 -0.188 0.000 1.114 124 D CA -0.534 53.381 54.000 -0.142 0.000 0.837 124 D CB -0.334 40.324 40.800 -0.237 0.000 0.984 124 D HN 0.394 nan 8.370 nan 0.000 0.505 125 F N 1.203 121.156 119.950 0.005 0.000 2.370 125 F HA 0.249 4.772 4.527 -0.007 0.000 0.319 125 F C 1.082 176.883 175.800 0.002 0.000 1.129 125 F CA -0.695 57.307 58.000 0.005 0.000 1.109 125 F CB 0.840 39.846 39.000 0.009 0.000 1.262 125 F HN -0.284 nan 8.300 nan 0.000 0.534 126 D N 0.190 120.754 120.400 0.274 0.000 2.277 126 D HA 0.091 4.730 4.640 -0.002 0.000 0.249 126 D C 0.818 177.185 176.300 0.111 0.000 1.134 126 D CA 0.081 54.163 54.000 0.137 0.000 0.863 126 D CB 1.487 42.351 40.800 0.106 0.000 1.143 126 D HN 0.515 nan 8.370 nan 0.000 0.458 127 S N 3.467 119.211 115.700 0.072 0.000 2.442 127 S HA -0.183 4.286 4.470 -0.002 0.000 0.236 127 S C 1.608 176.222 174.600 0.023 0.000 1.007 127 S CA 0.607 58.834 58.200 0.045 0.000 0.965 127 S CB 0.051 63.271 63.200 0.034 0.000 0.773 127 S HN 0.571 nan 8.310 nan 0.000 0.504 128 K N 1.379 121.795 120.400 0.026 0.000 2.217 128 K HA -0.014 4.305 4.320 -0.002 0.000 0.202 128 K C 1.912 178.516 176.600 0.005 0.000 1.051 128 K CA 1.056 57.350 56.287 0.013 0.000 0.952 128 K CB -0.099 32.410 32.500 0.015 0.000 0.736 128 K HN 0.514 nan 8.250 nan 0.000 0.453 129 E N 0.481 120.693 120.200 0.020 0.000 2.046 129 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 129 E C 2.010 178.572 176.600 -0.064 0.000 0.982 129 E CA 0.695 57.096 56.400 0.002 0.000 0.800 129 E CB 0.102 29.845 29.700 0.070 0.000 0.756 129 E HN 0.214 nan 8.360 nan 0.000 0.449 130 I N 1.282 121.807 120.570 -0.074 0.000 2.264 130 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 130 I C 2.028 178.100 176.117 -0.076 0.000 1.111 130 I CA 1.499 62.726 61.300 -0.121 0.000 1.382 130 I CB -0.843 37.108 38.000 -0.083 0.000 1.060 130 I HN 0.134 nan 8.210 nan 0.000 0.418 131 E N 0.424 120.599 120.200 -0.042 0.000 2.216 131 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 131 E C 2.071 178.650 176.600 -0.036 0.000 0.988 131 E CA 0.685 57.066 56.400 -0.032 0.000 0.834 131 E CB 0.084 29.774 29.700 -0.017 0.000 0.772 131 E HN 0.225 nan 8.360 nan 0.000 0.479 132 K N -0.054 120.322 120.400 -0.039 0.000 2.228 132 K HA -0.047 4.272 4.320 -0.002 0.000 0.202 132 K C 1.634 178.203 176.600 -0.052 0.000 1.051 132 K CA 0.618 56.881 56.287 -0.040 0.000 0.960 132 K CB 0.075 32.554 32.500 -0.035 0.000 0.743 132 K HN -0.056 nan 8.250 nan 0.000 0.458 133 V N 0.898 120.770 119.914 -0.069 0.000 2.270 133 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 133 V C 2.461 178.516 176.094 -0.066 0.000 1.043 133 V CA 2.120 64.369 62.300 -0.086 0.000 1.014 133 V CB -0.516 31.231 31.823 -0.127 0.000 0.645 133 V HN 0.397 nan 8.190 nan 0.000 0.447 134 R N 0.125 120.592 120.500 -0.056 0.000 2.091 134 R HA -0.223 4.116 4.340 -0.002 0.000 0.238 134 R C 2.267 178.551 176.300 -0.027 0.000 1.136 134 R CA 1.966 58.045 56.100 -0.034 0.000 0.959 134 R CB -0.386 29.898 30.300 -0.026 0.000 0.856 134 R HN 0.590 nan 8.270 nan 0.000 0.437 135 Q N -0.474 119.307 119.800 -0.032 0.000 2.061 135 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 135 Q C 2.162 178.144 176.000 -0.030 0.000 0.984 135 Q CA 1.977 57.762 55.803 -0.031 0.000 0.846 135 Q CB -0.041 28.677 28.738 -0.033 0.000 0.902 135 Q HN 0.222 nan 8.270 nan 0.000 0.421 136 V N 0.919 120.811 119.914 -0.037 0.000 2.407 136 V HA -0.246 3.872 4.120 -0.002 0.000 0.248 136 V C 2.096 178.175 176.094 -0.025 0.000 1.055 136 V CA 1.516 63.794 62.300 -0.037 0.000 1.049 136 V CB -0.410 31.381 31.823 -0.053 0.000 0.662 136 V HN 0.339 nan 8.190 nan 0.000 0.455 137 L N -0.605 120.603 121.223 -0.025 0.000 2.217 137 L HA -0.118 4.221 4.340 -0.002 0.000 0.211 137 L C 2.459 179.339 176.870 0.017 0.000 1.107 137 L CA 1.277 56.112 54.840 -0.008 0.000 0.783 137 L CB -0.515 41.536 42.059 -0.012 0.000 0.919 137 L HN 0.357 nan 8.230 nan 0.000 0.442 138 E N 0.408 120.617 120.200 0.015 0.000 2.150 138 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 138 E C 2.222 178.863 176.600 0.068 0.000 0.985 138 E CA 1.383 57.805 56.400 0.036 0.000 0.814 138 E CB -0.085 29.622 29.700 0.012 0.000 0.752 138 E HN 0.631 nan 8.360 nan 0.000 0.466 139 I N -1.034 119.560 120.570 0.040 0.000 2.353 139 I HA -0.155 4.013 4.170 -0.002 0.000 0.248 139 I C 2.031 178.227 176.117 0.132 0.000 1.119 139 I CA 1.163 62.508 61.300 0.074 0.000 1.417 139 I CB -0.037 37.974 38.000 0.017 0.000 1.078 139 I HN -0.033 nan 8.210 nan 0.000 0.421 140 I N 1.607 122.220 120.570 0.071 0.000 2.315 140 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 140 I C 2.161 178.320 176.117 0.069 0.000 1.117 140 I CA 1.610 62.943 61.300 0.056 0.000 1.404 140 I CB -0.526 37.484 38.000 0.016 0.000 1.071 140 I HN 0.349 nan 8.210 nan 0.000 0.419 141 D N 0.205 120.653 120.400 0.080 0.000 2.117 141 D HA -0.279 4.360 4.640 -0.002 0.000 0.198 141 D C 2.126 178.485 176.300 0.097 0.000 0.982 141 D CA 1.368 55.413 54.000 0.075 0.000 0.828 141 D CB -0.168 40.676 40.800 0.074 0.000 0.967 141 D HN 0.382 nan 8.370 nan 0.000 0.464 142 Y N 1.075 121.386 120.300 0.018 0.000 2.181 142 Y HA -0.114 4.436 4.550 -0.001 0.000 0.288 142 Y C 2.250 178.172 175.900 0.036 0.000 1.146 142 Y CA 1.815 59.928 58.100 0.023 0.000 1.164 142 Y CB -0.049 38.420 38.460 0.016 0.000 0.982 142 Y HN -0.117 nan 8.280 nan 0.000 0.515 143 R N -0.254 120.305 120.500 0.098 0.000 2.115 143 R HA -0.051 4.288 4.340 -0.002 0.000 0.226 143 R C 2.272 178.590 176.300 0.029 0.000 1.100 143 R CA 1.534 57.661 56.100 0.044 0.000 0.980 143 R CB -0.299 30.072 30.300 0.117 0.000 0.875 143 R HN 0.396 nan 8.270 nan 0.000 0.445 144 I N 0.991 121.574 120.570 0.021 0.000 2.142 144 I HA -0.316 3.853 4.170 -0.002 0.000 0.240 144 I C 2.431 178.566 176.117 0.030 0.000 1.078 144 I CA 1.494 62.804 61.300 0.017 0.000 1.343 144 I CB -0.220 37.783 38.000 0.005 0.000 1.046 144 I HN 0.214 nan 8.210 nan 0.000 0.405 145 Q N 0.081 119.867 119.800 -0.023 0.000 2.135 145 Q HA -0.229 4.109 4.340 -0.002 0.000 0.204 145 Q C 2.337 178.283 176.000 -0.090 0.000 0.981 145 Q CA 2.153 57.923 55.803 -0.055 0.000 0.856 145 Q CB -0.169 28.518 28.738 -0.086 0.000 0.902 145 Q HN 0.607 nan 8.270 nan 0.000 0.425 146 S N -1.098 114.504 115.700 -0.164 0.000 2.461 146 S HA -0.115 4.354 4.470 -0.002 0.000 0.228 146 S C 1.687 176.253 174.600 -0.057 0.000 1.005 146 S CA 0.281 58.379 58.200 -0.169 0.000 0.942 146 S CB -0.248 62.780 63.200 -0.286 0.000 0.776 146 S HN 0.436 nan 8.310 nan 0.000 0.514 147 Y N 2.618 122.861 120.300 -0.095 0.000 2.243 147 Y HA 0.065 4.614 4.550 -0.002 0.000 0.293 147 Y C 2.538 178.412 175.900 -0.043 0.000 1.124 147 Y CA 1.715 59.782 58.100 -0.054 0.000 1.159 147 Y CB -0.646 37.792 38.460 -0.037 0.000 1.008 147 Y HN 0.274 nan 8.280 nan 0.000 0.527 148 T N -0.405 114.247 114.554 0.163 0.000 2.929 148 T HA -0.176 4.173 4.350 -0.002 0.000 0.271 148 T C 2.076 176.787 174.700 0.017 0.000 1.085 148 T CA 1.412 63.570 62.100 0.096 0.000 1.125 148 T CB -0.455 68.450 68.868 0.061 0.000 0.874 148 T HN 0.560 nan 8.240 nan 0.000 0.494 149 S N 1.510 117.195 115.700 -0.024 0.000 2.368 149 S HA -0.052 4.417 4.470 -0.002 0.000 0.224 149 S C 1.879 176.440 174.600 -0.066 0.000 1.029 149 S CA 0.735 58.907 58.200 -0.046 0.000 0.988 149 S CB -0.255 62.907 63.200 -0.063 0.000 0.838 149 S HN 0.270 nan 8.310 nan 0.000 0.462 150 K N 0.492 120.822 120.400 -0.117 0.000 2.365 150 K HA 0.438 4.756 4.320 -0.002 0.000 0.199 150 K C 0.121 176.660 176.600 -0.102 0.000 1.045 150 K CA 0.259 56.457 56.287 -0.148 0.000 0.962 150 K CB -0.444 31.886 32.500 -0.284 0.000 0.759 150 K HN 0.371 nan 8.250 nan 0.000 0.469 151 L N 0.000 121.190 121.223 -0.054 0.000 2.949 151 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 151 L CA 0.000 54.840 54.840 0.001 0.000 0.813 151 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502