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 3ieq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLXXXDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF XXADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.278 0.000 1.302 2 D N 1.235 121.519 120.400 -0.192 0.000 2.557 2 D HA 0.460 5.100 4.640 0.000 0.000 0.236 2 D C -1.489 174.761 176.300 -0.084 0.000 1.154 2 D CA 0.092 54.055 54.000 -0.062 0.000 0.985 2 D CB -0.070 40.704 40.800 -0.043 0.000 1.010 2 D HN 0.274 nan 8.370 nan 0.000 0.516 3 F N 2.045 122.047 119.950 0.086 0.000 2.382 3 F HA 0.448 4.975 4.527 0.001 0.000 0.331 3 F C 1.299 177.150 175.800 0.085 0.000 1.121 3 F CA -0.190 57.864 58.000 0.088 0.000 1.183 3 F CB 0.807 39.838 39.000 0.052 0.000 1.207 3 F HN -0.080 nan 8.300 nan 0.000 0.555 4 R N 3.081 123.729 120.500 0.247 0.000 2.725 4 R HA 0.586 4.927 4.340 0.000 0.000 0.277 4 R C -0.968 175.372 176.300 0.066 0.000 0.987 4 R CA -0.855 55.309 56.100 0.107 0.000 0.901 4 R CB 2.110 32.400 30.300 -0.018 0.000 1.207 4 R HN 0.780 nan 8.270 nan 0.000 0.463 5 I N -1.997 118.591 120.570 0.031 0.000 2.562 5 I HA 0.878 5.048 4.170 0.000 0.000 0.301 5 I C -0.014 176.093 176.117 -0.016 0.000 1.003 5 I CA -0.855 60.451 61.300 0.011 0.000 1.127 5 I CB 2.413 40.422 38.000 0.015 0.000 1.304 5 I HN 0.540 nan 8.210 nan 0.000 0.446 6 G N 3.840 112.628 108.800 -0.020 0.000 2.574 6 G HA2 0.651 4.611 3.960 0.000 0.000 0.299 6 G HA3 0.651 4.611 3.960 0.000 0.000 0.299 6 G C -1.580 173.321 174.900 0.001 0.000 1.298 6 G CA -0.612 44.478 45.100 -0.017 0.000 0.952 6 G HN 0.841 nan 8.290 nan 0.000 0.477 7 Q N -0.750 119.060 119.800 0.016 0.000 2.451 7 Q HA 0.808 5.148 4.340 0.000 0.000 0.281 7 Q C -0.428 175.605 176.000 0.055 0.000 1.099 7 Q CA -0.943 54.880 55.803 0.032 0.000 0.806 7 Q CB 2.092 30.849 28.738 0.032 0.000 1.419 7 Q HN 1.038 nan 8.270 nan 0.000 0.427 8 G N 0.141 108.988 108.800 0.078 0.000 2.659 8 G HA2 0.575 4.535 3.960 0.000 0.000 0.296 8 G HA3 0.575 4.535 3.960 0.000 0.000 0.296 8 G C -2.374 172.633 174.900 0.177 0.000 1.369 8 G CA -0.802 44.365 45.100 0.111 0.000 0.937 8 G HN 0.633 nan 8.290 nan 0.000 0.485 9 Y N 0.766 121.092 120.300 0.043 0.000 2.504 9 Y HA 0.661 5.211 4.550 0.000 0.000 0.344 9 Y C -1.722 174.213 175.900 0.059 0.000 1.023 9 Y CA -0.815 57.312 58.100 0.045 0.000 1.020 9 Y CB 2.832 41.312 38.460 0.033 0.000 1.282 9 Y HN 0.677 nan 8.280 nan 0.000 0.454 10 D N 2.765 122.726 120.400 -0.732 0.000 2.609 10 D HA 0.603 5.243 4.640 0.000 0.000 0.239 10 D C -2.066 173.818 176.300 -0.694 0.000 1.229 10 D CA -0.244 53.414 54.000 -0.571 0.000 0.808 10 D CB 2.630 43.374 40.800 -0.093 0.000 1.448 10 D HN 0.560 nan 8.370 nan 0.000 0.433 11 V N 2.544 122.197 119.914 -0.435 0.000 2.969 11 V HA 0.561 4.681 4.120 0.000 0.000 0.304 11 V C -1.863 174.067 176.094 -0.272 0.000 1.192 11 V CA -0.298 61.860 62.300 -0.236 0.000 0.962 11 V CB 2.125 33.881 31.823 -0.111 0.000 1.045 11 V HN 0.722 nan 8.190 nan 0.000 0.428 12 H N 3.409 122.476 119.070 -0.006 0.000 2.930 12 H HA 0.437 4.993 4.556 0.000 0.000 0.371 12 H C -0.939 174.401 175.328 0.020 0.000 1.169 12 H CA -0.607 55.447 56.048 0.009 0.000 1.157 12 H CB 2.379 32.149 29.762 0.013 0.000 1.789 12 H HN 0.688 nan 8.280 nan 0.000 0.547 13 Q N 1.318 121.203 119.800 0.142 0.000 2.392 13 Q HA 0.152 4.492 4.340 0.000 0.000 0.262 13 Q C -0.533 175.530 176.000 0.105 0.000 1.003 13 Q CA -0.325 55.533 55.803 0.092 0.000 0.888 13 Q CB 1.318 30.088 28.738 0.053 0.000 1.260 13 Q HN 0.171 nan 8.270 nan 0.000 0.435 14 L N 3.821 125.103 121.223 0.100 0.000 2.318 14 L HA 0.410 4.750 4.340 0.000 0.000 0.277 14 L C -1.046 175.877 176.870 0.088 0.000 1.008 14 L CA -0.496 54.407 54.840 0.105 0.000 0.846 14 L CB 1.346 43.484 42.059 0.132 0.000 1.220 14 L HN 0.441 nan 8.230 nan 0.000 0.423 15 V N 2.831 122.784 119.914 0.065 0.000 3.078 15 V HA 0.800 4.920 4.120 0.000 0.000 0.311 15 V C -2.700 173.406 176.094 0.020 0.000 1.138 15 V CA -2.408 59.916 62.300 0.039 0.000 1.007 15 V CB 1.689 33.530 31.823 0.030 0.000 1.045 15 V HN 0.534 nan 8.190 nan 0.000 0.432 16 P HA 0.431 nan 4.420 nan 0.000 0.266 16 P C 0.869 178.162 177.300 -0.012 0.000 1.195 16 P CA 1.727 64.811 63.100 -0.026 0.000 0.768 16 P CB 0.840 32.519 31.700 -0.036 0.000 0.838 17 G N 0.855 109.646 108.800 -0.014 0.000 2.205 17 G HA2 -0.128 3.833 3.960 0.000 0.000 0.180 17 G HA3 -0.128 3.833 3.960 0.000 0.000 0.180 17 G C 0.083 174.980 174.900 -0.004 0.000 1.004 17 G CA -0.506 44.589 45.100 -0.009 0.000 0.670 17 G HN 0.516 nan 8.290 nan 0.000 0.496 18 R N 0.386 120.885 120.500 -0.001 0.000 2.837 18 R HA 0.604 4.945 4.340 0.000 0.000 0.271 18 R C -2.677 173.623 176.300 0.001 0.000 0.993 18 R CA -1.665 54.433 56.100 -0.002 0.000 0.931 18 R CB 1.827 32.126 30.300 -0.002 0.000 1.206 18 R HN 0.148 nan 8.270 nan 0.000 0.474 19 P HA 0.152 nan 4.420 nan 0.000 0.274 19 P C -0.612 176.683 177.300 -0.009 0.000 1.237 19 P CA -0.592 62.504 63.100 -0.007 0.000 0.793 19 P CB 0.759 32.446 31.700 -0.021 0.000 0.977 20 L N 2.833 124.055 121.223 -0.002 0.000 2.264 20 L HA 0.420 4.760 4.340 0.000 0.000 0.287 20 L C -0.598 176.228 176.870 -0.073 0.000 1.039 20 L CA -0.218 54.609 54.840 -0.023 0.000 0.829 20 L CB -0.481 41.583 42.059 0.008 0.000 1.211 20 L HN 0.202 nan 8.230 nan 0.000 0.427 21 I N 6.751 127.267 120.570 -0.090 0.000 2.411 21 I HA 0.432 4.602 4.170 0.000 0.000 0.284 21 I C -0.712 175.331 176.117 -0.123 0.000 1.012 21 I CA -0.296 60.939 61.300 -0.107 0.000 1.119 21 I CB 1.346 39.286 38.000 -0.101 0.000 1.261 21 I HN 0.459 nan 8.210 nan 0.000 0.448 22 I N 4.807 125.305 120.570 -0.119 0.000 2.499 22 I HA 0.436 4.606 4.170 0.000 0.000 0.288 22 I C 0.871 176.934 176.117 -0.090 0.000 1.048 22 I CA -0.661 60.574 61.300 -0.109 0.000 1.062 22 I CB 2.029 39.972 38.000 -0.095 0.000 1.238 22 I HN 0.796 nan 8.210 nan 0.000 0.426 23 G N 4.076 112.823 108.800 -0.088 0.000 2.305 23 G HA2 -0.095 3.866 3.960 0.000 0.000 0.287 23 G HA3 -0.095 3.866 3.960 0.000 0.000 0.287 23 G C 0.996 175.861 174.900 -0.059 0.000 1.036 23 G CA 0.706 45.767 45.100 -0.065 0.000 0.887 23 G HN 1.663 nan 8.290 nan 0.000 0.505 24 G N -3.291 105.465 108.800 -0.074 0.000 2.162 24 G HA2 -0.036 3.924 3.960 0.000 0.000 0.260 24 G HA3 -0.036 3.924 3.960 0.000 0.000 0.260 24 G C 0.353 175.218 174.900 -0.059 0.000 0.976 24 G CA 0.658 45.720 45.100 -0.062 0.000 0.655 24 G HN 1.707 nan 8.290 nan 0.000 0.533 25 V N 1.373 121.244 119.914 -0.072 0.000 2.417 25 V HA 0.564 4.685 4.120 0.000 0.000 0.291 25 V C 0.592 176.613 176.094 -0.121 0.000 1.024 25 V CA -0.243 62.008 62.300 -0.083 0.000 0.861 25 V CB 1.732 33.508 31.823 -0.078 0.000 0.985 25 V HN 0.256 nan 8.190 nan 0.000 0.436 26 T N 6.753 121.244 114.554 -0.106 0.000 2.761 26 T HA 0.555 4.905 4.350 0.000 0.000 0.296 26 T C -0.125 174.477 174.700 -0.164 0.000 0.934 26 T CA 0.220 62.256 62.100 -0.108 0.000 1.091 26 T CB 0.135 68.965 68.868 -0.063 0.000 0.896 26 T HN 0.390 nan 8.240 nan 0.000 0.515 27 I N 6.389 126.849 120.570 -0.184 0.000 2.389 27 I HA 0.290 4.460 4.170 0.000 0.000 0.288 27 I C -1.970 174.110 176.117 -0.063 0.000 0.999 27 I CA -2.746 58.404 61.300 -0.249 0.000 1.129 27 I CB 1.853 39.628 38.000 -0.375 0.000 1.288 27 I HN 0.354 nan 8.210 nan 0.000 0.444 28 P HA -0.000 nan 4.420 nan 0.000 0.261 28 P C -1.334 176.072 177.300 0.177 0.000 1.203 28 P CA 0.523 63.662 63.100 0.066 0.000 0.767 28 P CB 0.249 31.988 31.700 0.065 0.000 0.785 29 Y N 0.772 121.060 120.300 -0.020 0.000 2.565 29 Y HA 0.310 4.860 4.550 -0.000 0.000 0.330 29 Y C 1.135 177.029 175.900 -0.009 0.000 1.150 29 Y CA -0.289 57.805 58.100 -0.011 0.000 1.055 29 Y CB 0.795 39.246 38.460 -0.016 0.000 1.337 29 Y HN 0.271 nan 8.280 nan 0.000 0.457 30 E N 3.399 123.209 120.200 -0.650 0.000 2.472 30 E HA 0.110 4.460 4.350 0.000 0.000 0.200 30 E C 0.084 176.464 176.600 -0.367 0.000 1.046 30 E CA 1.053 57.173 56.400 -0.467 0.000 0.871 30 E CB -0.131 29.288 29.700 -0.468 0.000 0.806 30 E HN 0.527 nan 8.360 nan 0.000 0.533 31 R N -2.638 117.657 120.500 -0.342 0.000 2.855 31 R HA 0.726 5.066 4.340 0.000 0.000 0.266 31 R C -0.109 176.281 176.300 0.150 0.000 1.034 31 R CA -0.448 55.644 56.100 -0.014 0.000 0.944 31 R CB 2.436 32.782 30.300 0.076 0.000 1.219 31 R HN 0.224 nan 8.270 nan 0.000 0.474 32 G N 0.458 109.316 108.800 0.097 0.000 2.684 32 G HA2 0.529 4.489 3.960 0.000 0.000 0.290 32 G HA3 0.529 4.489 3.960 0.000 0.000 0.290 32 G C -1.524 173.403 174.900 0.044 0.000 1.425 32 G CA -0.836 44.305 45.100 0.068 0.000 0.822 32 G HN 0.246 nan 8.290 nan 0.000 0.482 33 L N 0.969 122.194 121.223 0.004 0.000 2.289 33 L HA 0.458 4.798 4.340 0.000 0.000 0.285 33 L C 0.358 177.200 176.870 -0.045 0.000 1.049 33 L CA -0.610 54.222 54.840 -0.013 0.000 0.804 33 L CB 1.310 43.331 42.059 -0.064 0.000 1.195 33 L HN 0.276 nan 8.230 nan 0.000 0.428 39 A N 0.669 123.366 122.820 -0.205 0.000 2.872 39 A HA -0.156 4.164 4.320 0.000 0.000 0.273 39 A C 0.141 177.425 177.584 -0.500 0.000 1.442 39 A CA 0.863 52.587 52.037 -0.521 0.000 0.801 39 A CB -2.293 16.303 19.000 -0.673 0.000 1.031 39 A HN 0.439 nan 8.150 nan 0.000 0.582 40 D N 0.707 120.808 120.400 -0.499 0.000 2.398 40 D HA 0.311 4.951 4.640 0.000 0.000 0.250 40 D C 1.687 177.685 176.300 -0.504 0.000 1.287 40 D CA 0.655 54.391 54.000 -0.439 0.000 0.992 40 D CB 0.371 40.957 40.800 -0.358 0.000 1.071 40 D HN 0.839 nan 8.370 nan 0.000 0.514 41 V N 2.745 122.535 119.914 -0.207 0.000 2.324 41 V HA -0.263 3.857 4.120 0.000 0.000 0.250 41 V C 2.308 178.359 176.094 -0.072 0.000 1.060 41 V CA 1.040 63.316 62.300 -0.041 0.000 1.042 41 V CB -0.907 30.930 31.823 0.022 0.000 0.650 41 V HN 0.424 nan 8.190 nan 0.000 0.450 42 L N 0.084 121.250 121.223 -0.096 0.000 1.994 42 L HA -0.045 4.296 4.340 0.000 0.000 0.208 42 L C 2.376 179.215 176.870 -0.052 0.000 1.071 42 L CA 1.957 56.760 54.840 -0.062 0.000 0.745 42 L CB -0.638 41.385 42.059 -0.060 0.000 0.892 42 L HN 0.293 nan 8.230 nan 0.000 0.431 43 L N -1.397 119.768 121.223 -0.096 0.000 2.093 43 L HA -0.224 4.116 4.340 0.000 0.000 0.208 43 L C 2.521 179.426 176.870 0.059 0.000 1.085 43 L CA 1.427 56.236 54.840 -0.051 0.000 0.755 43 L CB -0.988 41.021 42.059 -0.083 0.000 0.904 43 L HN 0.450 nan 8.230 nan 0.000 0.435 44 H N -0.193 118.887 119.070 0.017 0.000 2.321 44 H HA -0.152 4.404 4.556 0.000 0.000 0.300 44 H C 2.407 177.756 175.328 0.035 0.000 1.087 44 H CA 0.839 56.916 56.048 0.048 0.000 1.319 44 H CB 0.056 29.864 29.762 0.076 0.000 1.379 44 H HN 0.392 nan 8.280 nan 0.000 0.501 45 A N 1.106 124.007 122.820 0.136 0.000 1.883 45 A HA -0.176 4.144 4.320 0.000 0.000 0.217 45 A C 2.395 180.011 177.584 0.053 0.000 1.186 45 A CA 1.593 53.673 52.037 0.073 0.000 0.624 45 A CB -0.739 18.276 19.000 0.025 0.000 0.822 45 A HN 0.322 nan 8.150 nan 0.000 0.444 46 I N -0.669 119.918 120.570 0.028 0.000 2.252 46 I HA -0.210 3.960 4.170 0.000 0.000 0.245 46 I C 2.601 178.694 176.117 -0.040 0.000 1.102 46 I CA 1.660 62.956 61.300 -0.007 0.000 1.385 46 I CB -0.586 37.401 38.000 -0.021 0.000 1.064 46 I HN 0.254 nan 8.210 nan 0.000 0.414 47 T N -0.057 114.486 114.554 -0.019 0.000 2.684 47 T HA -0.217 4.133 4.350 0.000 0.000 0.267 47 T C 1.611 176.249 174.700 -0.103 0.000 1.036 47 T CA 1.723 63.761 62.100 -0.104 0.000 1.148 47 T CB -0.313 68.586 68.868 0.051 0.000 0.863 47 T HN 0.281 nan 8.240 nan 0.000 0.436 48 D N 0.920 121.365 120.400 0.075 0.000 2.123 48 D HA -0.028 4.612 4.640 0.000 0.000 0.196 48 D C 2.304 178.649 176.300 0.075 0.000 0.992 48 D CA 1.238 55.322 54.000 0.140 0.000 0.833 48 D CB -0.440 40.440 40.800 0.135 0.000 0.954 48 D HN 0.376 nan 8.370 nan 0.000 0.455 49 A N 0.234 123.069 122.820 0.025 0.000 1.902 49 A HA -0.137 4.183 4.320 0.000 0.000 0.217 49 A C 2.434 179.990 177.584 -0.046 0.000 1.181 49 A CA 0.981 53.019 52.037 0.001 0.000 0.623 49 A CB -0.727 18.273 19.000 -0.001 0.000 0.818 49 A HN 0.264 nan 8.150 nan 0.000 0.443 50 L N -2.113 119.041 121.223 -0.114 0.000 2.027 50 L HA -0.141 4.199 4.340 0.000 0.000 0.206 50 L C 2.453 179.214 176.870 -0.182 0.000 1.074 50 L CA 1.158 55.882 54.840 -0.193 0.000 0.745 50 L CB -0.526 41.354 42.059 -0.298 0.000 0.898 50 L HN 0.343 nan 8.230 nan 0.000 0.433 51 F N 0.268 120.145 119.950 -0.121 0.000 2.171 51 F HA -0.094 4.433 4.527 0.000 0.000 0.300 51 F C 2.460 178.187 175.800 -0.122 0.000 1.090 51 F CA 1.118 59.023 58.000 -0.157 0.000 1.293 51 F CB -1.426 37.462 39.000 -0.188 0.000 1.013 51 F HN 0.007 nan 8.300 nan 0.000 0.486 52 G N -0.456 108.400 108.800 0.094 0.000 2.421 52 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 52 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 52 G C 1.946 176.818 174.900 -0.047 0.000 1.171 52 G CA 0.977 46.093 45.100 0.026 0.000 0.775 52 G HN 0.452 nan 8.290 nan 0.000 0.543 53 A N 1.042 123.806 122.820 -0.094 0.000 1.908 53 A HA 0.260 4.580 4.320 0.000 0.000 0.218 53 A C 2.661 180.015 177.584 -0.383 0.000 1.181 53 A CA 2.267 54.197 52.037 -0.179 0.000 0.627 53 A CB -0.632 18.270 19.000 -0.164 0.000 0.818 53 A HN 0.891 nan 8.150 nan 0.000 0.445 54 A N -1.698 120.867 122.820 -0.425 0.000 2.238 54 A HA 0.478 4.799 4.320 0.000 0.000 0.208 54 A C 1.398 178.843 177.584 -0.232 0.000 1.177 54 A CA 1.128 52.773 52.037 -0.654 0.000 0.804 54 A CB -0.968 17.817 19.000 -0.359 0.000 0.823 54 A HN 2.078 nan 8.150 nan 0.000 0.482 55 A N -1.324 121.430 122.820 -0.110 0.000 2.739 55 A HA -0.145 4.175 4.320 0.000 0.000 0.296 55 A C 0.473 178.078 177.584 0.035 0.000 1.488 55 A CA 1.131 53.160 52.037 -0.014 0.000 0.746 55 A CB -2.259 16.743 19.000 0.003 0.000 1.047 55 A HN 0.687 nan 8.150 nan 0.000 0.477 56 L N -0.839 120.423 121.223 0.065 0.000 3.017 56 L HA 0.506 4.846 4.340 0.000 0.000 0.255 56 L C 1.532 178.430 176.870 0.046 0.000 1.247 56 L CA 0.392 55.293 54.840 0.102 0.000 1.038 56 L CB -0.176 42.003 42.059 0.201 0.000 1.380 56 L HN 1.528 nan 8.230 nan 0.000 0.548 57 G N 1.569 110.366 108.800 -0.004 0.000 2.520 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 57 G C -0.796 174.072 174.900 -0.053 0.000 1.161 57 G CA 0.138 45.204 45.100 -0.056 0.000 0.946 57 G HN 0.492 nan 8.290 nan 0.000 0.565 58 D N -1.673 118.656 120.400 -0.118 0.000 2.610 58 D HA 0.612 5.252 4.640 0.000 0.000 0.271 58 D C 1.286 177.487 176.300 -0.165 0.000 1.174 58 D CA -0.134 53.830 54.000 -0.061 0.000 0.949 58 D CB 0.656 41.453 40.800 -0.005 0.000 1.430 58 D HN 0.939 nan 8.370 nan 0.000 0.467 59 I N 0.133 120.722 120.570 0.031 0.000 2.208 59 I HA -0.119 4.051 4.170 0.000 0.000 0.245 59 I C 1.900 177.962 176.117 -0.091 0.000 1.097 59 I CA 2.170 63.506 61.300 0.060 0.000 1.363 59 I CB -0.324 37.791 38.000 0.190 0.000 1.051 59 I HN 0.610 nan 8.210 nan 0.000 0.413 60 G N 0.145 108.902 108.800 -0.072 0.000 2.422 60 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 60 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 60 G C 1.739 176.562 174.900 -0.128 0.000 1.140 60 G CA 0.354 45.411 45.100 -0.072 0.000 0.775 60 G HN 0.358 nan 8.290 nan 0.000 0.545 61 R N -0.841 119.542 120.500 -0.195 0.000 2.115 61 R HA 0.052 4.392 4.340 0.000 0.000 0.226 61 R C 2.231 178.270 176.300 -0.436 0.000 1.100 61 R CA 0.919 56.855 56.100 -0.272 0.000 0.980 61 R CB -0.248 29.881 30.300 -0.285 0.000 0.875 61 R HN 0.449 nan 8.270 nan 0.000 0.445 62 H N -1.055 117.626 119.070 -0.648 0.000 2.355 62 H HA 0.026 4.582 4.556 0.000 0.000 0.303 62 H C -0.024 174.824 175.328 -0.800 0.000 1.061 62 H CA 0.884 56.382 56.048 -0.916 0.000 1.368 62 H CB 0.335 29.123 29.762 -1.622 0.000 1.412 62 H HN 0.014 nan 8.280 nan 0.000 0.523 63 F N 1.228 121.076 119.950 -0.170 0.000 2.366 63 F HA 0.266 4.793 4.527 0.000 0.000 0.357 63 F C 0.506 176.255 175.800 -0.086 0.000 1.107 63 F CA -0.885 56.925 58.000 -0.316 0.000 1.208 63 F CB 0.856 39.579 39.000 -0.461 0.000 1.464 63 F HN -0.165 nan 8.300 nan 0.000 0.501 64 S N 1.017 116.811 115.700 0.157 0.000 2.576 64 S HA 0.005 4.475 4.470 0.000 0.000 0.276 64 S C 1.485 176.173 174.600 0.146 0.000 1.339 64 S CA -0.373 57.895 58.200 0.114 0.000 1.039 64 S CB 0.572 63.828 63.200 0.093 0.000 0.902 64 S HN 0.676 nan 8.310 nan 0.000 0.516 65 D N 1.816 122.271 120.400 0.093 0.000 2.190 65 D HA -0.130 4.510 4.640 0.000 0.000 0.200 65 D C 1.778 178.134 176.300 0.093 0.000 0.992 65 D CA 2.029 56.081 54.000 0.087 0.000 0.854 65 D CB 0.024 40.859 40.800 0.057 0.000 0.936 65 D HN 0.823 nan 8.370 nan 0.000 0.462 66 T N -2.224 112.381 114.554 0.086 0.000 3.044 66 T HA -0.063 4.287 4.350 0.000 0.000 0.255 66 T C 0.850 175.604 174.700 0.089 0.000 1.073 66 T CA -0.333 61.811 62.100 0.072 0.000 1.125 66 T CB 0.095 68.993 68.868 0.049 0.000 0.908 66 T HN -0.163 nan 8.240 nan 0.000 0.480 67 D N 3.639 124.121 120.400 0.136 0.000 2.662 67 D HA 0.022 4.662 4.640 0.000 0.000 0.237 67 D C -1.441 174.913 176.300 0.090 0.000 1.154 67 D CA -1.364 52.729 54.000 0.155 0.000 0.861 67 D CB 1.232 42.240 40.800 0.345 0.000 1.146 67 D HN 0.099 nan 8.370 nan 0.000 0.518 68 P HA -0.164 nan 4.420 nan 0.000 0.216 68 P C 1.364 178.594 177.300 -0.118 0.000 1.150 68 P CA 2.007 65.087 63.100 -0.034 0.000 0.837 68 P CB 0.128 31.804 31.700 -0.039 0.000 0.786 69 R N -1.429 118.909 120.500 -0.270 0.000 2.189 69 R HA -0.006 4.335 4.340 0.000 0.000 0.223 69 R C 0.941 176.813 176.300 -0.714 0.000 1.092 69 R CA 1.214 56.963 56.100 -0.585 0.000 0.989 69 R CB -1.612 28.142 30.300 -0.909 0.000 0.876 69 R HN 0.233 nan 8.270 nan 0.000 0.457 74 D N 0.721 121.123 120.400 0.003 0.000 2.387 74 D HA 0.534 5.175 4.640 0.000 0.000 0.251 74 D C 1.012 177.300 176.300 -0.020 0.000 1.141 74 D CA 0.259 54.255 54.000 -0.006 0.000 0.987 74 D CB 0.837 41.626 40.800 -0.018 0.000 1.116 74 D HN 0.186 nan 8.370 nan 0.000 0.491 75 S N -0.485 115.211 115.700 -0.008 0.000 2.442 75 S HA -0.133 4.337 4.470 0.000 0.000 0.236 75 S C 1.720 176.300 174.600 -0.034 0.000 1.007 75 S CA 0.673 58.878 58.200 0.009 0.000 0.965 75 S CB -0.290 62.882 63.200 -0.048 0.000 0.773 75 S HN 0.422 nan 8.310 nan 0.000 0.504 76 R N 1.119 121.591 120.500 -0.046 0.000 2.090 76 R HA 0.077 4.417 4.340 0.000 0.000 0.228 76 R C 2.621 178.889 176.300 -0.053 0.000 1.110 76 R CA 1.121 57.193 56.100 -0.046 0.000 0.973 76 R CB -0.458 29.819 30.300 -0.038 0.000 0.869 76 R HN 0.419 nan 8.270 nan 0.000 0.440 77 A N 1.397 124.182 122.820 -0.058 0.000 1.902 77 A HA -0.108 4.212 4.320 0.000 0.000 0.217 77 A C 2.175 179.671 177.584 -0.146 0.000 1.181 77 A CA 1.092 53.090 52.037 -0.064 0.000 0.623 77 A CB -0.474 18.505 19.000 -0.035 0.000 0.818 77 A HN 0.154 nan 8.150 nan 0.000 0.443 78 L N -1.153 119.918 121.223 -0.253 0.000 2.093 78 L HA -0.137 4.204 4.340 0.000 0.000 0.208 78 L C 2.531 179.255 176.870 -0.243 0.000 1.085 78 L CA 0.948 55.452 54.840 -0.560 0.000 0.755 78 L CB -0.607 41.096 42.059 -0.595 0.000 0.904 78 L HN 0.423 nan 8.230 nan 0.000 0.435 79 L N 0.148 121.311 121.223 -0.101 0.000 2.017 79 L HA -0.194 4.147 4.340 0.000 0.000 0.208 79 L C 2.791 179.628 176.870 -0.055 0.000 1.073 79 L CA 1.714 56.518 54.840 -0.061 0.000 0.745 79 L CB -0.472 41.558 42.059 -0.048 0.000 0.894 79 L HN 0.086 nan 8.230 nan 0.000 0.432 80 R N -0.735 119.739 120.500 -0.042 0.000 2.091 80 R HA -0.209 4.131 4.340 0.000 0.000 0.238 80 R C 2.215 178.531 176.300 0.027 0.000 1.136 80 R CA 1.485 57.579 56.100 -0.011 0.000 0.959 80 R CB -0.381 29.916 30.300 -0.005 0.000 0.856 80 R HN 0.366 nan 8.270 nan 0.000 0.437 81 E N 0.732 120.958 120.200 0.044 0.000 2.106 81 E HA -0.170 4.180 4.350 0.000 0.000 0.192 81 E C 1.936 178.686 176.600 0.251 0.000 0.984 81 E CA 1.176 57.678 56.400 0.170 0.000 0.806 81 E CB -0.504 29.316 29.700 0.201 0.000 0.750 81 E HN 0.314 nan 8.360 nan 0.000 0.458 82 C N 0.283 119.712 119.300 0.215 0.000 2.398 82 C HA -0.090 4.370 4.460 0.000 0.000 0.276 82 C C 2.766 177.671 174.990 -0.142 0.000 1.222 82 C CA 1.818 60.789 59.018 -0.078 0.000 1.746 82 C CB -1.397 26.070 27.740 -0.454 0.000 2.039 82 C HN 0.539 nan 8.230 nan 0.000 0.470 83 A N -0.431 122.341 122.820 -0.080 0.000 1.933 83 A HA -0.114 4.206 4.320 0.000 0.000 0.218 83 A C 2.460 180.056 177.584 0.020 0.000 1.175 83 A CA 2.260 54.270 52.037 -0.046 0.000 0.628 83 A CB -1.204 17.777 19.000 -0.031 0.000 0.814 83 A HN 0.747 nan 8.150 nan 0.000 0.444 84 S N -0.566 115.168 115.700 0.057 0.000 2.368 84 S HA -0.167 4.303 4.470 0.000 0.000 0.224 84 S C 2.155 176.823 174.600 0.113 0.000 1.029 84 S CA 1.400 59.651 58.200 0.085 0.000 0.988 84 S CB -0.312 62.950 63.200 0.102 0.000 0.838 84 S HN 0.604 nan 8.310 nan 0.000 0.462 85 R N 0.068 120.657 120.500 0.149 0.000 2.092 85 R HA 0.023 4.363 4.340 0.000 0.000 0.231 85 R C 2.279 178.682 176.300 0.172 0.000 1.119 85 R CA 1.405 57.619 56.100 0.190 0.000 0.970 85 R CB -0.495 29.974 30.300 0.283 0.000 0.864 85 R HN 0.319 nan 8.270 nan 0.000 0.440 86 V N 0.856 120.839 119.914 0.115 0.000 2.307 86 V HA -0.238 3.882 4.120 0.000 0.000 0.245 86 V C 2.405 178.613 176.094 0.189 0.000 1.045 86 V CA 1.952 64.332 62.300 0.134 0.000 1.024 86 V CB -0.731 31.102 31.823 0.016 0.000 0.651 86 V HN 0.416 nan 8.190 nan 0.000 0.449 87 A N -0.874 122.017 122.820 0.118 0.000 1.892 87 A HA -0.300 4.021 4.320 0.000 0.000 0.218 87 A C 2.179 179.813 177.584 0.083 0.000 1.188 87 A CA 1.945 54.038 52.037 0.093 0.000 0.631 87 A CB -0.547 18.490 19.000 0.062 0.000 0.822 87 A HN 0.508 nan 8.150 nan 0.000 0.447 88 Q N -0.856 119.002 119.800 0.096 0.000 2.167 88 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 88 Q C 2.246 178.294 176.000 0.080 0.000 0.970 88 Q CA 1.366 57.217 55.803 0.080 0.000 0.855 88 Q CB -0.646 28.148 28.738 0.093 0.000 0.911 88 Q HN 0.669 nan 8.270 nan 0.000 0.438 89 A N -0.531 122.376 122.820 0.146 0.000 2.216 89 A HA 0.181 4.501 4.320 0.000 0.000 0.214 89 A C 1.437 179.005 177.584 -0.026 0.000 1.160 89 A CA 1.315 53.456 52.037 0.174 0.000 0.725 89 A CB -0.269 18.965 19.000 0.390 0.000 0.784 89 A HN 0.439 nan 8.150 nan 0.000 0.472 90 G N -2.824 105.925 108.800 -0.084 0.000 2.148 90 G HA2 -0.177 3.783 3.960 0.000 0.000 0.203 90 G HA3 -0.177 3.783 3.960 0.000 0.000 0.203 90 G C -0.154 174.484 174.900 -0.437 0.000 0.993 90 G CA -0.079 44.844 45.100 -0.294 0.000 0.661 90 G HN 0.329 nan 8.290 nan 0.000 0.518 91 F N 1.175 121.120 119.950 -0.009 0.000 2.443 91 F HA 0.762 5.290 4.527 0.001 0.000 0.335 91 F C 0.584 176.372 175.800 -0.021 0.000 1.104 91 F CA -0.399 57.588 58.000 -0.022 0.000 1.013 91 F CB 2.102 41.096 39.000 -0.010 0.000 1.136 91 F HN 0.288 nan 8.300 nan 0.000 0.470 92 A N 4.223 127.126 122.820 0.138 0.000 2.305 92 A HA 0.719 5.040 4.320 0.000 0.000 0.322 92 A C -0.419 177.222 177.584 0.096 0.000 1.187 92 A CA -0.664 51.422 52.037 0.082 0.000 0.825 92 A CB 0.253 19.272 19.000 0.031 0.000 1.164 92 A HN 0.747 nan 8.150 nan 0.000 0.498 93 I N 3.094 123.706 120.570 0.068 0.000 2.471 93 I HA 0.164 4.334 4.170 0.000 0.000 0.286 93 I C 1.192 177.346 176.117 0.062 0.000 1.079 93 I CA -0.474 60.859 61.300 0.055 0.000 1.398 93 I CB 0.747 38.760 38.000 0.022 0.000 1.403 93 I HN 0.742 nan 8.210 nan 0.000 0.530 94 R N 4.305 124.856 120.500 0.085 0.000 2.105 94 R HA 0.183 4.523 4.340 0.000 0.000 0.214 94 R C 0.251 176.588 176.300 0.063 0.000 1.091 94 R CA 0.640 56.799 56.100 0.099 0.000 1.007 94 R CB -0.222 30.186 30.300 0.180 0.000 0.912 94 R HN 0.872 nan 8.270 nan 0.000 0.450 95 N N -1.147 117.582 118.700 0.048 0.000 3.127 95 N HA 0.089 4.829 4.740 0.000 0.000 0.239 95 N C -1.607 173.911 175.510 0.013 0.000 1.407 95 N CA -0.468 52.597 53.050 0.025 0.000 0.891 95 N CB 1.741 40.240 38.487 0.021 0.000 1.447 95 N HN -0.231 nan 8.380 nan 0.000 0.507 96 V N 0.599 120.516 119.914 0.004 0.000 2.638 96 V HA 0.469 4.589 4.120 0.000 0.000 0.306 96 V C -1.067 175.026 176.094 -0.002 0.000 1.052 96 V CA -0.445 61.853 62.300 -0.002 0.000 0.885 96 V CB 1.643 33.459 31.823 -0.010 0.000 0.999 96 V HN 0.887 nan 8.190 nan 0.000 0.424 97 D N 2.280 122.680 120.400 -0.001 0.000 2.527 97 D HA 0.853 5.493 4.640 0.000 0.000 0.233 97 D C -0.747 175.554 176.300 0.002 0.000 1.063 97 D CA -0.018 53.982 54.000 -0.000 0.000 0.880 97 D CB 2.547 43.347 40.800 -0.000 0.000 1.457 97 D HN 0.765 nan 8.370 nan 0.000 0.475 98 S N 0.074 115.775 115.700 0.002 0.000 2.588 98 S HA 0.767 5.237 4.470 0.000 0.000 0.269 98 S C -1.347 173.255 174.600 0.004 0.000 1.157 98 S CA -0.812 57.390 58.200 0.004 0.000 0.824 98 S CB 1.673 64.873 63.200 -0.001 0.000 1.126 98 S HN 0.309 nan 8.310 nan 0.000 0.464 99 T N 1.497 116.055 114.554 0.007 0.000 2.921 99 T HA 0.570 4.920 4.350 0.000 0.000 0.297 99 T C -0.856 173.844 174.700 -0.000 0.000 1.013 99 T CA -0.440 61.663 62.100 0.005 0.000 0.990 99 T CB 0.856 69.731 68.868 0.011 0.000 1.023 99 T HN 0.639 nan 8.240 nan 0.000 0.447 100 I N 3.335 123.900 120.570 -0.007 0.000 2.339 100 I HA 0.451 4.621 4.170 0.000 0.000 0.290 100 I C -0.322 175.787 176.117 -0.013 0.000 0.994 100 I CA -0.718 60.573 61.300 -0.014 0.000 1.191 100 I CB 1.192 39.178 38.000 -0.023 0.000 1.343 100 I HN 0.479 nan 8.210 nan 0.000 0.458 101 I N 6.433 126.998 120.570 -0.009 0.000 2.307 101 I HA 0.647 4.817 4.170 0.000 0.000 0.289 101 I C 0.066 176.174 176.117 -0.016 0.000 1.021 101 I CA -0.199 61.094 61.300 -0.011 0.000 1.224 101 I CB 1.071 39.067 38.000 -0.006 0.000 1.376 101 I HN 0.647 nan 8.210 nan 0.000 0.470 102 A N 4.679 127.484 122.820 -0.026 0.000 2.465 102 A HA 0.403 4.723 4.320 0.000 0.000 0.292 102 A C 0.085 177.646 177.584 -0.039 0.000 1.041 102 A CA -0.503 51.513 52.037 -0.034 0.000 0.718 102 A CB 1.856 20.820 19.000 -0.059 0.000 1.266 102 A HN 0.590 nan 8.150 nan 0.000 0.403 103 Q N 1.165 120.950 119.800 -0.026 0.000 2.167 103 Q HA 0.335 4.675 4.340 0.000 0.000 0.202 103 Q C 0.504 176.489 176.000 -0.025 0.000 0.970 103 Q CA 2.195 57.989 55.803 -0.015 0.000 0.855 103 Q CB 0.090 28.833 28.738 0.007 0.000 0.911 103 Q HN 1.589 nan 8.270 nan 0.000 0.438 104 A N -0.723 122.058 122.820 -0.064 0.000 2.608 104 A HA 0.619 4.939 4.320 0.000 0.000 0.292 104 A C -2.763 174.571 177.584 -0.417 0.000 1.066 104 A CA -1.133 50.820 52.037 -0.140 0.000 0.676 104 A CB 0.722 19.719 19.000 -0.005 0.000 1.277 104 A HN 0.092 nan 8.150 nan 0.000 0.413 105 P HA 0.382 nan 4.420 nan 0.000 0.293 105 P C -0.718 176.495 177.300 -0.144 0.000 1.304 105 P CA -0.424 62.461 63.100 -0.359 0.000 0.767 105 P CB 0.446 31.896 31.700 -0.416 0.000 1.247 106 K N 0.127 120.498 120.400 -0.048 0.000 2.412 106 K HA 0.109 4.429 4.320 0.000 0.000 0.284 106 K C 0.690 177.307 176.600 0.029 0.000 1.046 106 K CA 0.457 56.734 56.287 -0.015 0.000 0.999 106 K CB -0.837 31.657 32.500 -0.009 0.000 0.941 106 K HN 0.310 nan 8.250 nan 0.000 0.474 107 L N 3.599 124.835 121.223 0.022 0.000 2.463 107 L HA 0.136 4.476 4.340 0.000 0.000 0.219 107 L C 2.008 178.896 176.870 0.030 0.000 1.088 107 L CA 0.501 55.397 54.840 0.093 0.000 0.849 107 L CB -0.314 41.767 42.059 0.035 0.000 1.012 107 L HN 0.838 nan 8.230 nan 0.000 0.468 108 A N 1.600 124.399 122.820 -0.035 0.000 1.915 108 A HA -0.187 4.133 4.320 0.000 0.000 0.220 108 A C -0.099 177.410 177.584 -0.126 0.000 1.198 108 A CA 2.065 54.064 52.037 -0.063 0.000 0.647 108 A CB -1.871 17.095 19.000 -0.057 0.000 0.825 108 A HN 0.289 nan 8.150 nan 0.000 0.456 109 P HA -0.099 nan 4.420 nan 0.000 0.222 109 P C 0.264 177.331 177.300 -0.387 0.000 1.147 109 P CA 1.410 64.287 63.100 -0.371 0.000 0.790 109 P CB -0.226 31.143 31.700 -0.552 0.000 0.780 110 H N -2.312 116.742 119.070 -0.025 0.000 2.549 110 H HA 0.181 4.737 4.556 0.000 0.000 0.279 110 H C 1.685 176.997 175.328 -0.026 0.000 1.018 110 H CA -0.336 55.696 56.048 -0.026 0.000 1.175 110 H CB -0.112 29.631 29.762 -0.032 0.000 1.485 110 H HN 0.010 nan 8.280 nan 0.000 0.543 111 I N 0.955 121.545 120.570 0.033 0.000 2.202 111 I HA -0.222 3.948 4.170 0.000 0.000 0.242 111 I C 1.678 177.801 176.117 0.011 0.000 1.091 111 I CA 1.296 62.607 61.300 0.018 0.000 1.368 111 I CB -0.473 37.525 38.000 -0.004 0.000 1.058 111 I HN 0.389 nan 8.210 nan 0.000 0.410 112 D N 1.004 121.405 120.400 0.002 0.000 2.149 112 D HA -0.137 4.503 4.640 0.000 0.000 0.198 112 D C 2.192 178.496 176.300 0.008 0.000 0.990 112 D CA 1.505 55.506 54.000 0.000 0.000 0.839 112 D CB 0.266 41.063 40.800 -0.007 0.000 0.948 112 D HN 0.303 nan 8.370 nan 0.000 0.460 113 A N 1.082 123.914 122.820 0.020 0.000 1.855 113 A HA -0.171 4.150 4.320 0.000 0.000 0.215 113 A C 2.308 179.899 177.584 0.012 0.000 1.191 113 A CA 1.240 53.290 52.037 0.022 0.000 0.613 113 A CB -0.588 18.437 19.000 0.042 0.000 0.829 113 A HN 0.115 nan 8.150 nan 0.000 0.442 114 M N -0.926 118.684 119.600 0.016 0.000 2.088 114 M HA -0.265 4.216 4.480 0.000 0.000 0.256 114 M C 2.411 178.708 176.300 -0.006 0.000 1.071 114 M CA 2.145 57.445 55.300 -0.001 0.000 1.097 114 M CB -0.498 32.102 32.600 0.000 0.000 1.315 114 M HN 0.356 nan 8.290 nan 0.000 0.406 115 R N 0.040 120.539 120.500 -0.002 0.000 2.091 115 R HA -0.121 4.220 4.340 0.000 0.000 0.238 115 R C 2.386 178.683 176.300 -0.005 0.000 1.136 115 R CA 1.570 57.668 56.100 -0.005 0.000 0.959 115 R CB -0.615 29.683 30.300 -0.003 0.000 0.856 115 R HN 0.442 nan 8.270 nan 0.000 0.437 116 A N 1.504 124.322 122.820 -0.003 0.000 1.902 116 A HA -0.181 4.139 4.320 0.000 0.000 0.217 116 A C 1.734 179.314 177.584 -0.006 0.000 1.181 116 A CA 1.486 53.521 52.037 -0.003 0.000 0.623 116 A CB -0.425 18.574 19.000 -0.001 0.000 0.818 116 A HN 0.248 nan 8.150 nan 0.000 0.443 117 N N 0.306 119.001 118.700 -0.009 0.000 2.084 117 N HA -0.120 4.620 4.740 0.000 0.000 0.190 117 N C 1.630 177.130 175.510 -0.017 0.000 1.030 117 N CA 1.744 54.785 53.050 -0.014 0.000 0.849 117 N CB -0.522 37.954 38.487 -0.019 0.000 1.012 117 N HN 0.569 nan 8.380 nan 0.000 0.423 118 I N 1.030 121.590 120.570 -0.018 0.000 2.179 118 I HA -0.223 3.947 4.170 0.000 0.000 0.242 118 I C 2.313 178.420 176.117 -0.016 0.000 1.088 118 I CA 1.165 62.453 61.300 -0.020 0.000 1.357 118 I CB -0.331 37.657 38.000 -0.020 0.000 1.051 118 I HN 0.061 nan 8.210 nan 0.000 0.409 119 A N 0.700 123.513 122.820 -0.011 0.000 1.902 119 A HA -0.139 4.181 4.320 0.000 0.000 0.217 119 A C 2.547 180.128 177.584 -0.006 0.000 1.181 119 A CA 1.806 53.839 52.037 -0.007 0.000 0.623 119 A CB -0.879 18.119 19.000 -0.004 0.000 0.818 119 A HN 0.425 nan 8.150 nan 0.000 0.443 120 A N 0.347 123.163 122.820 -0.007 0.000 1.865 120 A HA -0.218 4.102 4.320 0.000 0.000 0.217 120 A C 1.768 179.348 177.584 -0.007 0.000 1.191 120 A CA 1.939 53.973 52.037 -0.005 0.000 0.623 120 A CB -0.709 18.288 19.000 -0.006 0.000 0.826 120 A HN 0.457 nan 8.150 nan 0.000 0.444 121 D N -0.091 120.302 120.400 -0.012 0.000 2.178 121 D HA -0.089 4.551 4.640 0.000 0.000 0.201 121 D C 1.630 177.921 176.300 -0.015 0.000 0.980 121 D CA 0.991 54.982 54.000 -0.015 0.000 0.842 121 D CB -0.241 40.545 40.800 -0.023 0.000 0.948 121 D HN 0.471 nan 8.370 nan 0.000 0.472 122 L N 0.008 121.222 121.223 -0.015 0.000 2.592 122 L HA 0.042 4.382 4.340 0.000 0.000 0.227 122 L C 0.161 177.028 176.870 -0.004 0.000 1.127 122 L CA -0.122 54.709 54.840 -0.015 0.000 0.884 122 L CB -0.032 42.015 42.059 -0.020 0.000 1.065 122 L HN -0.097 nan 8.230 nan 0.000 0.457 123 D N 1.261 121.661 120.400 -0.001 0.000 2.689 123 D HA -0.211 4.429 4.640 0.000 0.000 0.237 123 D C -0.562 175.741 176.300 0.006 0.000 1.148 123 D CA 0.712 54.714 54.000 0.004 0.000 0.656 123 D CB -0.951 39.853 40.800 0.007 0.000 1.050 123 D HN 0.166 nan 8.370 nan 0.000 0.426 124 L N 0.140 121.366 121.223 0.004 0.000 2.346 124 L HA 0.593 4.933 4.340 0.000 0.000 0.274 124 L C -1.702 175.172 176.870 0.006 0.000 1.007 124 L CA -2.102 52.742 54.840 0.007 0.000 0.818 124 L CB 1.684 43.746 42.059 0.005 0.000 1.284 124 L HN -0.093 nan 8.230 nan 0.000 0.424 125 P HA -0.039 nan 4.420 nan 0.000 0.265 125 P C 0.559 177.862 177.300 0.005 0.000 1.187 125 P CA -0.270 62.835 63.100 0.007 0.000 0.766 125 P CB 0.652 32.358 31.700 0.010 0.000 0.820 126 L N 3.251 124.476 121.223 0.003 0.000 2.081 126 L HA -0.209 4.132 4.340 0.000 0.000 0.212 126 L C 1.492 178.363 176.870 0.002 0.000 1.080 126 L CA 2.088 56.929 54.840 0.001 0.000 0.754 126 L CB -1.030 41.029 42.059 0.000 0.000 0.893 126 L HN 0.438 nan 8.230 nan 0.000 0.433 127 D N -1.623 118.779 120.400 0.003 0.000 2.358 127 D HA -0.138 4.502 4.640 0.000 0.000 0.241 127 D C 1.516 177.819 176.300 0.005 0.000 1.094 127 D CA 0.508 54.510 54.000 0.003 0.000 0.907 127 D CB -0.299 40.503 40.800 0.003 0.000 0.893 127 D HN 0.379 nan 8.370 nan 0.000 0.528 128 R N -0.465 120.039 120.500 0.006 0.000 2.508 128 R HA 0.278 4.618 4.340 0.000 0.000 0.300 128 R C -0.513 175.790 176.300 0.005 0.000 0.970 128 R CA -0.163 55.943 56.100 0.009 0.000 1.102 128 R CB 1.553 31.863 30.300 0.016 0.000 1.246 128 R HN 0.015 nan 8.270 nan 0.000 0.539 129 V N 1.151 121.066 119.914 0.001 0.000 2.487 129 V HA 0.307 4.427 4.120 0.000 0.000 0.298 129 V C -0.890 175.202 176.094 -0.003 0.000 1.028 129 V CA -1.016 61.283 62.300 -0.002 0.000 0.860 129 V CB 1.863 33.683 31.823 -0.004 0.000 0.991 129 V HN 0.109 nan 8.190 nan 0.000 0.427 130 N N 2.763 121.461 118.700 -0.004 0.000 2.238 130 N HA 0.769 5.509 4.740 0.000 0.000 0.302 130 N C -1.556 173.951 175.510 -0.005 0.000 1.072 130 N CA -0.346 52.701 53.050 -0.004 0.000 0.792 130 N CB 2.289 40.774 38.487 -0.004 0.000 1.425 130 N HN 0.391 nan 8.380 nan 0.000 0.478 131 V N 2.652 122.562 119.914 -0.005 0.000 2.638 131 V HA 0.509 4.629 4.120 0.000 0.000 0.306 131 V C -0.504 175.587 176.094 -0.006 0.000 1.052 131 V CA -0.749 61.548 62.300 -0.006 0.000 0.885 131 V CB 1.681 33.500 31.823 -0.006 0.000 0.999 131 V HN 0.623 nan 8.190 nan 0.000 0.424 132 K N 2.645 123.041 120.400 -0.005 0.000 2.295 132 K HA 0.952 5.273 4.320 0.000 0.000 0.239 132 K C -0.708 175.888 176.600 -0.007 0.000 0.991 132 K CA -0.814 55.469 56.287 -0.006 0.000 0.845 132 K CB 2.686 35.183 32.500 -0.005 0.000 1.197 132 K HN 0.770 nan 8.250 nan 0.000 0.441 133 A N 1.610 124.424 122.820 -0.009 0.000 2.449 133 A HA 0.656 4.976 4.320 0.000 0.000 0.302 133 A C -1.281 176.295 177.584 -0.013 0.000 1.048 133 A CA -0.792 51.238 52.037 -0.012 0.000 0.708 133 A CB 1.291 20.283 19.000 -0.013 0.000 1.274 133 A HN 0.474 nan 8.150 nan 0.000 0.410 134 K N 0.929 121.320 120.400 -0.014 0.000 2.502 134 K HA 0.586 4.906 4.320 0.000 0.000 0.257 134 K C -0.173 176.415 176.600 -0.020 0.000 0.938 134 K CA -0.351 55.927 56.287 -0.015 0.000 0.819 134 K CB 2.100 34.594 32.500 -0.012 0.000 1.333 134 K HN 0.973 nan 8.250 nan 0.000 0.434 135 T N -1.709 112.833 114.554 -0.020 0.000 2.824 135 T HA 0.234 4.584 4.350 0.000 0.000 0.277 135 T C 0.596 175.280 174.700 -0.026 0.000 0.975 135 T CA -0.284 61.802 62.100 -0.022 0.000 0.966 135 T CB 0.735 69.593 68.868 -0.018 0.000 1.054 135 T HN 0.446 nan 8.240 nan 0.000 0.533 136 N N 0.217 118.897 118.700 -0.034 0.000 2.273 136 N HA 0.121 4.861 4.740 0.000 0.000 0.231 136 N C -0.356 175.131 175.510 -0.039 0.000 1.134 136 N CA -0.139 52.883 53.050 -0.047 0.000 0.856 136 N CB -0.355 38.084 38.487 -0.080 0.000 1.068 136 N HN 0.633 nan 8.380 nan 0.000 0.510 137 E N 0.718 120.903 120.200 -0.026 0.000 2.440 137 E HA -0.293 4.057 4.350 0.000 0.000 0.246 137 E C -0.441 176.148 176.600 -0.018 0.000 1.165 137 E CA 0.614 57.003 56.400 -0.019 0.000 0.726 137 E CB -1.388 28.301 29.700 -0.018 0.000 1.271 137 E HN 0.567 nan 8.360 nan 0.000 0.397 138 K N -1.851 118.539 120.400 -0.017 0.000 3.209 138 K HA -0.220 4.100 4.320 0.000 0.000 0.289 138 K C 0.229 176.817 176.600 -0.019 0.000 1.191 138 K CA 1.072 57.352 56.287 -0.011 0.000 0.851 138 K CB -1.267 31.233 32.500 -0.001 0.000 1.242 138 K HN 0.265 nan 8.250 nan 0.000 0.480 139 L N 0.753 121.953 121.223 -0.038 0.000 2.309 139 L HA 0.508 4.848 4.340 0.000 0.000 0.282 139 L C 1.254 178.071 176.870 -0.087 0.000 1.036 139 L CA 0.456 55.268 54.840 -0.048 0.000 0.806 139 L CB 1.543 43.573 42.059 -0.049 0.000 1.220 139 L HN 0.378 nan 8.230 nan 0.000 0.429 140 G N 1.884 110.644 108.800 -0.066 0.000 2.752 140 G HA2 -0.371 3.589 3.960 0.000 0.000 0.234 140 G HA3 -0.371 3.589 3.960 0.000 0.000 0.234 140 G C 0.146 175.002 174.900 -0.074 0.000 1.367 140 G CA 0.542 45.584 45.100 -0.096 0.000 0.879 140 G HN 0.861 nan 8.290 nan 0.000 0.563 141 Y N -1.330 118.987 120.300 0.029 0.000 2.274 141 Y HA 0.183 4.734 4.550 0.001 0.000 0.290 141 Y C 2.717 178.637 175.900 0.034 0.000 1.145 141 Y CA 1.665 59.784 58.100 0.032 0.000 1.203 141 Y CB -0.593 37.888 38.460 0.034 0.000 0.984 141 Y HN 0.389 nan 8.280 nan 0.000 0.533 142 L N 0.654 121.679 121.223 -0.329 0.000 2.027 142 L HA -0.053 4.287 4.340 0.000 0.000 0.206 142 L C 2.780 179.617 176.870 -0.056 0.000 1.074 142 L CA 1.327 56.080 54.840 -0.144 0.000 0.745 142 L CB -1.079 40.829 42.059 -0.252 0.000 0.898 142 L HN 0.493 nan 8.230 nan 0.000 0.433 143 G N -0.496 108.254 108.800 -0.082 0.000 2.509 143 G HA2 -0.182 3.779 3.960 0.000 0.000 0.218 143 G HA3 -0.182 3.779 3.960 0.000 0.000 0.218 143 G C 1.631 176.535 174.900 0.007 0.000 1.124 143 G CA 0.106 45.186 45.100 -0.033 0.000 0.776 143 G HN 0.295 nan 8.290 nan 0.000 0.547 144 R N -0.199 120.318 120.500 0.028 0.000 2.317 144 R HA 0.212 4.553 4.340 0.000 0.000 0.208 144 R C 1.616 177.962 176.300 0.076 0.000 0.914 144 R CA 0.382 56.515 56.100 0.055 0.000 1.060 144 R CB 0.211 30.552 30.300 0.068 0.000 1.015 144 R HN 0.297 nan 8.270 nan 0.000 0.498 145 G N 1.781 110.630 108.800 0.081 0.000 2.198 145 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 145 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 145 G C 0.389 175.365 174.900 0.128 0.000 1.025 145 G CA 0.526 45.690 45.100 0.108 0.000 0.769 145 G HN 0.452 nan 8.290 nan 0.000 0.507 146 E N -0.665 119.622 120.200 0.145 0.000 2.442 146 E HA 0.407 4.757 4.350 0.000 0.000 0.195 146 E C 1.427 178.127 176.600 0.167 0.000 1.030 146 E CA 0.571 57.061 56.400 0.149 0.000 0.869 146 E CB 0.449 30.245 29.700 0.159 0.000 0.857 146 E HN 0.784 nan 8.360 nan 0.000 0.505 147 G N 0.158 109.085 108.800 0.211 0.000 2.559 147 G HA2 0.574 4.534 3.960 0.000 0.000 0.291 147 G HA3 0.574 4.534 3.960 0.000 0.000 0.291 147 G C -1.633 173.367 174.900 0.168 0.000 1.424 147 G CA -0.809 44.414 45.100 0.205 0.000 0.786 147 G HN -0.011 nan 8.290 nan 0.000 0.485 148 I N 0.327 120.978 120.570 0.134 0.000 2.582 148 I HA 0.429 4.599 4.170 0.000 0.000 0.292 148 I C -0.496 175.657 176.117 0.059 0.000 1.066 148 I CA -0.637 60.708 61.300 0.074 0.000 1.053 148 I CB 2.559 40.578 38.000 0.032 0.000 1.241 148 I HN 0.632 nan 8.210 nan 0.000 0.421 149 E N 4.831 125.048 120.200 0.028 0.000 2.207 149 E HA 0.817 5.167 4.350 0.000 0.000 0.270 149 E C -1.514 175.057 176.600 -0.048 0.000 0.927 149 E CA -0.690 55.693 56.400 -0.029 0.000 0.799 149 E CB 2.248 31.972 29.700 0.039 0.000 1.172 149 E HN 0.698 nan 8.360 nan 0.000 0.404 150 A N 3.359 126.113 122.820 -0.109 0.000 2.401 150 A HA 0.533 4.853 4.320 0.000 0.000 0.310 150 A C -1.178 176.385 177.584 -0.035 0.000 1.075 150 A CA -0.642 51.360 52.037 -0.059 0.000 0.746 150 A CB 1.686 20.654 19.000 -0.052 0.000 1.277 150 A HN 0.668 nan 8.150 nan 0.000 0.425 151 Q N -0.217 119.597 119.800 0.023 0.000 2.372 151 Q HA 0.703 5.043 4.340 0.000 0.000 0.273 151 Q C -0.790 175.237 176.000 0.044 0.000 1.078 151 Q CA -0.697 55.149 55.803 0.072 0.000 0.806 151 Q CB 2.606 31.398 28.738 0.089 0.000 1.332 151 Q HN 1.069 nan 8.270 nan 0.000 0.435 152 A N 1.010 123.862 122.820 0.052 0.000 2.498 152 A HA 0.948 5.268 4.320 0.000 0.000 0.298 152 A C -1.637 175.964 177.584 0.029 0.000 1.075 152 A CA -0.506 51.549 52.037 0.030 0.000 0.714 152 A CB 1.805 20.817 19.000 0.020 0.000 1.299 152 A HN 0.686 nan 8.150 nan 0.000 0.407 153 A N 0.211 123.040 122.820 0.015 0.000 2.393 153 A HA 0.916 5.236 4.320 0.000 0.000 0.306 153 A C -0.342 177.243 177.584 0.002 0.000 1.050 153 A CA 0.051 52.094 52.037 0.010 0.000 0.724 153 A CB 1.395 20.401 19.000 0.009 0.000 1.248 153 A HN 2.476 nan 8.150 nan 0.000 0.424 154 A N 1.367 124.185 122.820 -0.003 0.000 2.422 154 A HA 0.715 5.035 4.320 0.000 0.000 0.302 154 A C -1.424 176.162 177.584 0.005 0.000 1.041 154 A CA -0.415 51.617 52.037 -0.007 0.000 0.708 154 A CB 1.254 20.237 19.000 -0.029 0.000 1.257 154 A HN 1.626 nan 8.150 nan 0.000 0.414 155 L N 3.447 124.686 121.223 0.027 0.000 2.313 155 L HA 0.801 5.141 4.340 0.000 0.000 0.283 155 L C -0.291 176.640 176.870 0.102 0.000 1.013 155 L CA -0.334 54.549 54.840 0.072 0.000 0.816 155 L CB 1.763 43.871 42.059 0.082 0.000 1.236 155 L HN 0.963 nan 8.230 nan 0.000 0.419 156 V N 3.020 123.007 119.914 0.122 0.000 3.126 156 V HA 0.863 4.983 4.120 0.000 0.000 0.314 156 V C -1.284 174.928 176.094 0.197 0.000 1.138 156 V CA -0.833 61.548 62.300 0.134 0.000 1.034 156 V CB 1.880 33.727 31.823 0.040 0.000 1.075 156 V HN 0.637 nan 8.190 nan 0.000 0.442 157 V N 1.643 121.642 119.914 0.141 0.000 2.760 157 V HA 0.757 4.877 4.120 0.000 0.000 0.309 157 V C -0.046 176.057 176.094 0.014 0.000 1.077 157 V CA -0.511 61.736 62.300 -0.090 0.000 0.910 157 V CB 1.912 33.405 31.823 -0.549 0.000 1.008 157 V HN 1.349 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.453 120.500 -0.078 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.895 56.100 -0.342 0.000 0.921 158 R CB 0.000 30.061 30.300 -0.398 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535