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 3f0g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLXXSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTXXRF KGADSRALLR 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 0.000 176.210 176.300 -0.150 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.152 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 D N 1.575 121.845 120.400 -0.217 0.000 2.608 2 D HA 0.293 4.934 4.640 0.001 0.000 0.224 2 D C -0.659 175.594 176.300 -0.080 0.000 1.123 2 D CA 0.216 54.172 54.000 -0.075 0.000 1.030 2 D CB -0.264 40.515 40.800 -0.035 0.000 1.093 2 D HN -0.016 nan 8.370 nan 0.000 0.497 3 F N 2.118 122.117 119.950 0.082 0.000 2.389 3 F HA 0.423 4.951 4.527 0.001 0.000 0.337 3 F C 1.235 177.074 175.800 0.066 0.000 1.112 3 F CA -0.147 57.899 58.000 0.076 0.000 1.192 3 F CB 0.781 39.808 39.000 0.044 0.000 1.185 3 F HN -0.072 nan 8.300 nan 0.000 0.552 4 R N 3.355 123.997 120.500 0.237 0.000 2.651 4 R HA 0.567 4.907 4.340 0.001 0.000 0.278 4 R C -0.994 175.336 176.300 0.050 0.000 1.010 4 R CA -0.821 55.333 56.100 0.090 0.000 0.896 4 R CB 2.035 32.309 30.300 -0.042 0.000 1.211 4 R HN 0.787 nan 8.270 nan 0.000 0.456 5 I N -1.948 118.635 120.570 0.022 0.000 2.648 5 I HA 0.906 5.077 4.170 0.001 0.000 0.304 5 I C -0.000 176.106 176.117 -0.018 0.000 1.009 5 I CA -0.857 60.445 61.300 0.004 0.000 1.114 5 I CB 2.485 40.490 38.000 0.007 0.000 1.293 5 I HN 0.537 nan 8.210 nan 0.000 0.449 6 G N 3.687 112.475 108.800 -0.019 0.000 2.612 6 G HA2 0.637 4.598 3.960 0.001 0.000 0.298 6 G HA3 0.637 4.598 3.960 0.001 0.000 0.298 6 G C -1.663 173.239 174.900 0.003 0.000 1.336 6 G CA -0.641 44.450 45.100 -0.015 0.000 0.953 6 G HN 0.851 nan 8.290 nan 0.000 0.482 7 Q N -0.447 119.365 119.800 0.020 0.000 2.423 7 Q HA 0.798 5.138 4.340 0.001 0.000 0.278 7 Q C -0.401 175.636 176.000 0.062 0.000 1.097 7 Q CA -0.969 54.855 55.803 0.036 0.000 0.809 7 Q CB 2.216 30.975 28.738 0.035 0.000 1.391 7 Q HN 0.969 nan 8.270 nan 0.000 0.428 8 G N 0.533 109.383 108.800 0.083 0.000 2.620 8 G HA2 0.570 4.531 3.960 0.001 0.000 0.301 8 G HA3 0.570 4.531 3.960 0.001 0.000 0.301 8 G C -2.332 172.674 174.900 0.176 0.000 1.347 8 G CA -0.810 44.360 45.100 0.116 0.000 0.971 8 G HN 0.589 nan 8.290 nan 0.000 0.488 9 Y N 1.123 121.454 120.300 0.051 0.000 2.470 9 Y HA 0.634 5.184 4.550 0.001 0.000 0.341 9 Y C -1.674 174.266 175.900 0.067 0.000 1.021 9 Y CA -0.836 57.294 58.100 0.050 0.000 1.025 9 Y CB 2.687 41.170 38.460 0.039 0.000 1.266 9 Y HN 0.614 nan 8.280 nan 0.000 0.448 10 D N 3.373 123.433 120.400 -0.567 0.000 2.661 10 D HA 0.610 5.251 4.640 0.001 0.000 0.228 10 D C -1.997 173.945 176.300 -0.597 0.000 1.210 10 D CA -0.250 53.494 54.000 -0.426 0.000 0.826 10 D CB 2.709 43.488 40.800 -0.035 0.000 1.542 10 D HN 0.509 nan 8.370 nan 0.000 0.447 11 V N 3.087 122.767 119.914 -0.389 0.000 2.932 11 V HA 0.529 4.650 4.120 0.001 0.000 0.307 11 V C -1.746 174.193 176.094 -0.257 0.000 1.147 11 V CA -0.330 61.839 62.300 -0.217 0.000 0.951 11 V CB 2.080 33.842 31.823 -0.103 0.000 1.031 11 V HN 0.705 nan 8.190 nan 0.000 0.426 12 H N 3.564 122.622 119.070 -0.019 0.000 2.895 12 H HA 0.452 5.008 4.556 0.001 0.000 0.373 12 H C -0.925 174.411 175.328 0.014 0.000 1.174 12 H CA -0.640 55.408 56.048 -0.000 0.000 1.144 12 H CB 2.397 32.153 29.762 -0.010 0.000 1.793 12 H HN 0.663 nan 8.280 nan 0.000 0.551 13 Q N 1.458 121.337 119.800 0.131 0.000 2.373 13 Q HA 0.233 4.574 4.340 0.001 0.000 0.255 13 Q C -0.229 175.831 176.000 0.100 0.000 0.980 13 Q CA -0.249 55.608 55.803 0.090 0.000 0.882 13 Q CB 1.262 30.033 28.738 0.056 0.000 1.249 13 Q HN 0.280 nan 8.270 nan 0.000 0.438 14 L N 3.439 124.719 121.223 0.095 0.000 2.260 14 L HA 0.352 4.693 4.340 0.001 0.000 0.289 14 L C -0.416 176.505 176.870 0.085 0.000 1.057 14 L CA -0.632 54.268 54.840 0.101 0.000 0.811 14 L CB 0.839 42.976 42.059 0.131 0.000 1.184 14 L HN 0.395 nan 8.230 nan 0.000 0.429 15 V N 2.306 122.263 119.914 0.071 0.000 2.876 15 V HA 0.701 4.822 4.120 0.001 0.000 0.312 15 V C -2.727 173.388 176.094 0.035 0.000 1.085 15 V CA -2.616 59.713 62.300 0.048 0.000 0.945 15 V CB 1.899 33.745 31.823 0.038 0.000 1.017 15 V HN 0.397 nan 8.190 nan 0.000 0.428 16 P HA 0.428 nan 4.420 nan 0.000 0.272 16 P C 0.853 178.155 177.300 0.003 0.000 1.230 16 P CA 1.615 64.715 63.100 -0.001 0.000 0.788 16 P CB 0.935 32.628 31.700 -0.013 0.000 0.949 17 G N 0.084 108.883 108.800 -0.002 0.000 2.136 17 G HA2 -0.194 3.767 3.960 0.001 0.000 0.242 17 G HA3 -0.194 3.767 3.960 0.001 0.000 0.242 17 G C -0.012 174.891 174.900 0.004 0.000 0.989 17 G CA -0.352 44.748 45.100 0.000 0.000 0.682 17 G HN 0.538 nan 8.290 nan 0.000 0.522 18 R N -0.143 120.361 120.500 0.008 0.000 2.673 18 R HA 0.510 4.851 4.340 0.001 0.000 0.281 18 R C -2.755 173.550 176.300 0.009 0.000 0.991 18 R CA -1.693 54.411 56.100 0.006 0.000 0.896 18 R CB 2.371 32.676 30.300 0.008 0.000 1.201 18 R HN 0.150 nan 8.270 nan 0.000 0.457 19 P HA 0.162 nan 4.420 nan 0.000 0.278 19 P C -0.574 176.719 177.300 -0.011 0.000 1.238 19 P CA -0.672 62.426 63.100 -0.004 0.000 0.794 19 P CB 0.890 32.580 31.700 -0.018 0.000 0.955 20 L N 4.028 125.250 121.223 -0.002 0.000 2.268 20 L HA 0.382 4.723 4.340 0.001 0.000 0.289 20 L C -0.581 176.240 176.870 -0.081 0.000 1.064 20 L CA -0.110 54.712 54.840 -0.032 0.000 0.824 20 L CB -0.650 41.404 42.059 -0.007 0.000 1.202 20 L HN 0.206 nan 8.230 nan 0.000 0.433 21 I N 6.575 127.084 120.570 -0.101 0.000 2.382 21 I HA 0.436 4.607 4.170 0.001 0.000 0.286 21 I C -0.773 175.262 176.117 -0.137 0.000 1.002 21 I CA -0.367 60.864 61.300 -0.115 0.000 1.135 21 I CB 1.359 39.298 38.000 -0.102 0.000 1.288 21 I HN 0.348 nan 8.210 nan 0.000 0.448 22 I N 5.042 125.534 120.570 -0.130 0.000 2.478 22 I HA 0.346 4.517 4.170 0.001 0.000 0.287 22 I C 0.920 176.981 176.117 -0.094 0.000 1.042 22 I CA -0.530 60.697 61.300 -0.121 0.000 1.067 22 I CB 1.249 39.180 38.000 -0.114 0.000 1.233 22 I HN 0.864 nan 8.210 nan 0.000 0.431 23 G N 4.407 113.155 108.800 -0.086 0.000 2.249 23 G HA2 -0.121 3.839 3.960 0.001 0.000 0.273 23 G HA3 -0.121 3.839 3.960 0.001 0.000 0.273 23 G C 1.045 175.913 174.900 -0.054 0.000 1.036 23 G CA 0.749 45.814 45.100 -0.059 0.000 0.824 23 G HN 1.757 nan 8.290 nan 0.000 0.504 24 G N -3.144 105.615 108.800 -0.068 0.000 2.162 24 G HA2 -0.037 3.924 3.960 0.001 0.000 0.260 24 G HA3 -0.037 3.924 3.960 0.001 0.000 0.260 24 G C 0.365 175.231 174.900 -0.057 0.000 0.976 24 G CA 0.644 45.710 45.100 -0.057 0.000 0.655 24 G HN 1.729 nan 8.290 nan 0.000 0.533 25 V N 1.610 121.481 119.914 -0.072 0.000 2.370 25 V HA 0.514 4.635 4.120 0.001 0.000 0.279 25 V C 0.719 176.740 176.094 -0.122 0.000 1.029 25 V CA -0.167 62.082 62.300 -0.085 0.000 0.870 25 V CB 1.532 33.304 31.823 -0.085 0.000 0.984 25 V HN 0.257 nan 8.190 nan 0.000 0.451 26 T N 7.049 121.543 114.554 -0.101 0.000 2.738 26 T HA 0.473 4.824 4.350 0.001 0.000 0.293 26 T C -0.029 174.583 174.700 -0.148 0.000 0.913 26 T CA 0.317 62.358 62.100 -0.100 0.000 1.103 26 T CB -0.181 68.651 68.868 -0.059 0.000 0.880 26 T HN 0.394 nan 8.240 nan 0.000 0.526 27 I N 6.166 126.627 120.570 -0.181 0.000 2.339 27 I HA 0.298 4.469 4.170 0.001 0.000 0.290 27 I C -2.108 173.968 176.117 -0.068 0.000 0.994 27 I CA -2.795 58.355 61.300 -0.249 0.000 1.191 27 I CB 1.525 39.296 38.000 -0.382 0.000 1.343 27 I HN 0.309 nan 8.210 nan 0.000 0.458 28 P HA 0.052 nan 4.420 nan 0.000 0.261 28 P C -1.350 176.053 177.300 0.173 0.000 1.203 28 P CA 0.491 63.628 63.100 0.062 0.000 0.767 28 P CB 0.063 31.799 31.700 0.060 0.000 0.785 29 Y N 1.428 121.713 120.300 -0.025 0.000 2.641 29 Y HA 0.155 4.705 4.550 0.001 0.000 0.333 29 Y C 0.825 176.718 175.900 -0.012 0.000 1.174 29 Y CA -0.845 57.246 58.100 -0.016 0.000 1.057 29 Y CB 1.458 39.904 38.460 -0.022 0.000 1.322 29 Y HN 0.194 nan 8.280 nan 0.000 0.457 30 E N 1.417 121.260 120.200 -0.595 0.000 2.347 30 E HA 0.072 4.423 4.350 0.001 0.000 0.196 30 E C -0.201 176.257 176.600 -0.236 0.000 1.008 30 E CA 0.992 57.158 56.400 -0.390 0.000 0.852 30 E CB 0.171 29.602 29.700 -0.448 0.000 0.783 30 E HN 0.367 nan 8.360 nan 0.000 0.505 31 R N -1.341 119.058 120.500 -0.168 0.000 2.867 31 R HA 0.730 5.071 4.340 0.001 0.000 0.268 31 R C -0.159 176.265 176.300 0.207 0.000 1.014 31 R CA -0.579 55.562 56.100 0.068 0.000 0.946 31 R CB 2.124 32.488 30.300 0.106 0.000 1.208 31 R HN 0.091 nan 8.270 nan 0.000 0.477 32 G N 0.431 109.299 108.800 0.113 0.000 2.798 32 G HA2 0.566 4.527 3.960 0.001 0.000 0.286 32 G HA3 0.566 4.527 3.960 0.001 0.000 0.286 32 G C -1.287 173.639 174.900 0.043 0.000 1.389 32 G CA -0.867 44.276 45.100 0.071 0.000 0.894 32 G HN 0.250 nan 8.290 nan 0.000 0.488 33 L N 0.243 121.463 121.223 -0.006 0.000 2.334 33 L HA 0.529 4.870 4.340 0.001 0.000 0.277 33 L C 0.058 176.910 176.870 -0.030 0.000 1.075 33 L CA -0.624 54.205 54.840 -0.018 0.000 0.804 33 L CB 1.444 43.445 42.059 -0.097 0.000 1.174 33 L HN 0.403 nan 8.230 nan 0.000 0.438 38 D N 0.510 120.918 120.400 0.013 0.000 2.392 38 D HA 0.308 4.949 4.640 0.001 0.000 0.228 38 D C 1.325 177.528 176.300 -0.161 0.000 1.003 38 D CA 0.801 54.767 54.000 -0.056 0.000 0.917 38 D CB -0.706 40.061 40.800 -0.054 0.000 0.890 38 D HN 1.821 nan 8.370 nan 0.000 0.532 39 A N 0.097 122.785 122.820 -0.219 0.000 2.860 39 A HA -0.247 4.073 4.320 0.001 0.000 0.267 39 A C 0.483 177.637 177.584 -0.716 0.000 1.421 39 A CA 0.742 52.403 52.037 -0.626 0.000 0.831 39 A CB -2.424 16.194 19.000 -0.637 0.000 1.041 39 A HN 0.425 nan 8.150 nan 0.000 0.623 40 D N 0.297 120.317 120.400 -0.633 0.000 2.385 40 D HA 0.237 4.877 4.640 0.001 0.000 0.260 40 D C 1.277 177.205 176.300 -0.620 0.000 1.326 40 D CA 0.941 54.640 54.000 -0.501 0.000 1.023 40 D CB 0.717 41.326 40.800 -0.318 0.000 1.083 40 D HN 0.476 nan 8.370 nan 0.000 0.517 41 V N 5.367 125.071 119.914 -0.349 0.000 2.392 41 V HA -0.246 3.874 4.120 0.001 0.000 0.249 41 V C 2.157 178.187 176.094 -0.106 0.000 1.059 41 V CA 1.491 63.708 62.300 -0.138 0.000 1.051 41 V CB -0.278 31.539 31.823 -0.010 0.000 0.658 41 V HN 0.545 nan 8.190 nan 0.000 0.455 42 L N -0.270 120.884 121.223 -0.115 0.000 2.005 42 L HA -0.082 4.259 4.340 0.001 0.000 0.207 42 L C 2.205 179.052 176.870 -0.039 0.000 1.072 42 L CA 2.110 56.910 54.840 -0.066 0.000 0.744 42 L CB -0.645 41.375 42.059 -0.064 0.000 0.895 42 L HN 0.297 nan 8.230 nan 0.000 0.433 43 L N -1.243 119.944 121.223 -0.061 0.000 2.083 43 L HA -0.249 4.092 4.340 0.001 0.000 0.209 43 L C 2.537 179.482 176.870 0.124 0.000 1.083 43 L CA 1.534 56.376 54.840 0.004 0.000 0.752 43 L CB -0.984 41.070 42.059 -0.009 0.000 0.899 43 L HN 0.459 nan 8.230 nan 0.000 0.433 44 H N -0.400 118.681 119.070 0.018 0.000 2.353 44 H HA -0.115 4.441 4.556 0.001 0.000 0.300 44 H C 2.374 177.737 175.328 0.057 0.000 1.090 44 H CA 0.706 56.791 56.048 0.062 0.000 1.327 44 H CB 0.115 29.941 29.762 0.106 0.000 1.383 44 H HN 0.402 nan 8.280 nan 0.000 0.508 45 A N 1.126 124.035 122.820 0.149 0.000 1.902 45 A HA -0.123 4.198 4.320 0.001 0.000 0.217 45 A C 2.379 180.002 177.584 0.064 0.000 1.181 45 A CA 1.154 53.243 52.037 0.087 0.000 0.623 45 A CB -0.595 18.424 19.000 0.031 0.000 0.818 45 A HN 0.285 nan 8.150 nan 0.000 0.443 46 I N -0.509 120.085 120.570 0.040 0.000 2.252 46 I HA -0.216 3.955 4.170 0.001 0.000 0.245 46 I C 2.588 178.692 176.117 -0.022 0.000 1.102 46 I CA 1.694 62.997 61.300 0.004 0.000 1.385 46 I CB -0.595 37.399 38.000 -0.010 0.000 1.064 46 I HN 0.249 nan 8.210 nan 0.000 0.414 47 T N -0.098 114.456 114.554 -0.001 0.000 2.684 47 T HA -0.219 4.132 4.350 0.001 0.000 0.267 47 T C 1.598 176.276 174.700 -0.036 0.000 1.036 47 T CA 1.705 63.764 62.100 -0.069 0.000 1.148 47 T CB -0.314 68.587 68.868 0.055 0.000 0.863 47 T HN 0.279 nan 8.240 nan 0.000 0.436 48 D N 0.918 121.386 120.400 0.114 0.000 2.117 48 D HA -0.006 4.634 4.640 0.001 0.000 0.197 48 D C 2.306 178.669 176.300 0.104 0.000 0.987 48 D CA 1.195 55.300 54.000 0.175 0.000 0.829 48 D CB -0.430 40.466 40.800 0.160 0.000 0.961 48 D HN 0.373 nan 8.370 nan 0.000 0.460 49 A N 0.142 122.989 122.820 0.046 0.000 1.933 49 A HA -0.129 4.192 4.320 0.001 0.000 0.218 49 A C 2.406 179.970 177.584 -0.033 0.000 1.175 49 A CA 0.961 53.007 52.037 0.014 0.000 0.628 49 A CB -0.675 18.329 19.000 0.007 0.000 0.814 49 A HN 0.263 nan 8.150 nan 0.000 0.444 50 L N -2.181 118.984 121.223 -0.097 0.000 2.044 50 L HA -0.109 4.232 4.340 0.001 0.000 0.205 50 L C 2.424 179.191 176.870 -0.173 0.000 1.075 50 L CA 1.029 55.762 54.840 -0.178 0.000 0.747 50 L CB -0.525 41.371 42.059 -0.271 0.000 0.903 50 L HN 0.331 nan 8.230 nan 0.000 0.435 51 F N 0.426 120.312 119.950 -0.107 0.000 2.126 51 F HA -0.136 4.392 4.527 0.002 0.000 0.299 51 F C 2.471 178.208 175.800 -0.105 0.000 1.096 51 F CA 1.281 59.199 58.000 -0.138 0.000 1.255 51 F CB -1.421 37.483 39.000 -0.159 0.000 0.997 51 F HN 0.023 nan 8.300 nan 0.000 0.479 52 G N -0.719 108.147 108.800 0.110 0.000 2.418 52 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 52 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 52 G C 1.900 176.777 174.900 -0.037 0.000 1.158 52 G CA 0.839 45.962 45.100 0.038 0.000 0.771 52 G HN 0.464 nan 8.290 nan 0.000 0.545 53 A N 0.823 123.589 122.820 -0.090 0.000 1.969 53 A HA 0.394 4.715 4.320 0.001 0.000 0.218 53 A C 2.548 179.901 177.584 -0.386 0.000 1.169 53 A CA 1.967 53.896 52.037 -0.181 0.000 0.635 53 A CB -0.402 18.496 19.000 -0.170 0.000 0.810 53 A HN 0.781 nan 8.150 nan 0.000 0.445 54 A N -1.749 120.829 122.820 -0.402 0.000 2.275 54 A HA 0.528 4.849 4.320 0.001 0.000 0.212 54 A C 1.330 178.813 177.584 -0.168 0.000 1.201 54 A CA 1.024 52.699 52.037 -0.603 0.000 0.843 54 A CB -0.858 17.950 19.000 -0.321 0.000 0.873 54 A HN 1.978 nan 8.150 nan 0.000 0.492 55 A N -1.267 121.506 122.820 -0.079 0.000 2.739 55 A HA -0.159 4.161 4.320 0.001 0.000 0.296 55 A C 0.633 178.252 177.584 0.058 0.000 1.488 55 A CA 1.184 53.227 52.037 0.009 0.000 0.746 55 A CB -2.238 16.777 19.000 0.025 0.000 1.047 55 A HN 0.657 nan 8.150 nan 0.000 0.477 56 L N -1.257 120.021 121.223 0.091 0.000 2.769 56 L HA 0.497 4.838 4.340 0.001 0.000 0.240 56 L C 1.585 178.498 176.870 0.071 0.000 1.163 56 L CA 0.685 55.603 54.840 0.129 0.000 0.962 56 L CB 0.103 42.302 42.059 0.234 0.000 1.258 56 L HN 1.503 nan 8.230 nan 0.000 0.513 57 G N 1.132 109.939 108.800 0.012 0.000 2.601 57 G HA2 -0.226 3.735 3.960 0.001 0.000 0.224 57 G HA3 -0.226 3.735 3.960 0.001 0.000 0.224 57 G C -1.137 173.731 174.900 -0.054 0.000 1.171 57 G CA -0.029 45.040 45.100 -0.051 0.000 1.009 57 G HN 0.400 nan 8.290 nan 0.000 0.589 58 D N -1.560 118.763 120.400 -0.129 0.000 2.626 58 D HA 0.622 5.263 4.640 0.001 0.000 0.278 58 D C 1.175 177.371 176.300 -0.173 0.000 1.211 58 D CA -0.156 53.801 54.000 -0.070 0.000 0.903 58 D CB 0.758 41.556 40.800 -0.003 0.000 1.408 58 D HN 0.862 nan 8.370 nan 0.000 0.454 59 I N 0.127 120.713 120.570 0.026 0.000 2.286 59 I HA -0.050 4.121 4.170 0.001 0.000 0.248 59 I C 1.898 177.994 176.117 -0.035 0.000 1.115 59 I CA 1.785 63.129 61.300 0.073 0.000 1.392 59 I CB -0.293 37.832 38.000 0.207 0.000 1.065 59 I HN 0.629 nan 8.210 nan 0.000 0.418 60 G N 0.389 109.169 108.800 -0.034 0.000 2.432 60 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 60 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 60 G C 1.746 176.589 174.900 -0.094 0.000 1.135 60 G CA 0.419 45.497 45.100 -0.037 0.000 0.767 60 G HN 0.347 nan 8.290 nan 0.000 0.550 61 R N -0.920 119.477 120.500 -0.171 0.000 2.075 61 R HA 0.074 4.415 4.340 0.001 0.000 0.226 61 R C 2.338 178.397 176.300 -0.402 0.000 1.114 61 R CA 0.959 56.904 56.100 -0.259 0.000 0.972 61 R CB -0.323 29.797 30.300 -0.300 0.000 0.869 61 R HN 0.413 nan 8.270 nan 0.000 0.437 62 H N -0.981 117.724 119.070 -0.610 0.000 2.372 62 H HA -0.001 4.556 4.556 0.001 0.000 0.301 62 H C 0.027 174.837 175.328 -0.864 0.000 1.065 62 H CA 1.011 56.505 56.048 -0.924 0.000 1.364 62 H CB 0.320 29.128 29.762 -1.589 0.000 1.406 62 H HN 0.047 nan 8.280 nan 0.000 0.521 63 F N 0.729 120.612 119.950 -0.112 0.000 2.531 63 F HA 0.308 4.835 4.527 0.001 0.000 0.333 63 F C 0.604 176.377 175.800 -0.045 0.000 1.292 63 F CA -0.584 57.312 58.000 -0.173 0.000 1.184 63 F CB 0.725 39.554 39.000 -0.285 0.000 1.426 63 F HN -0.136 nan 8.300 nan 0.000 0.559 64 S N 0.033 115.811 115.700 0.131 0.000 2.546 64 S HA 0.210 4.681 4.470 0.001 0.000 0.265 64 S C 0.538 175.212 174.600 0.123 0.000 1.190 64 S CA -0.441 57.813 58.200 0.089 0.000 1.014 64 S CB 0.460 63.686 63.200 0.044 0.000 1.087 64 S HN 0.415 nan 8.310 nan 0.000 0.525 65 D N 1.532 121.984 120.400 0.087 0.000 3.072 65 D HA 0.428 5.069 4.640 0.001 0.000 0.250 65 D C 0.288 176.635 176.300 0.079 0.000 1.304 65 D CA 0.302 54.352 54.000 0.084 0.000 0.861 65 D CB -0.248 40.589 40.800 0.061 0.000 1.062 65 D HN 0.640 nan 8.370 nan 0.000 0.481 70 F N 3.583 123.575 119.950 0.071 0.000 2.668 70 F HA 0.507 5.034 4.527 0.000 0.000 0.297 70 F C 1.334 177.151 175.800 0.029 0.000 1.124 70 F CA 0.147 58.177 58.000 0.050 0.000 1.353 70 F CB 0.698 39.755 39.000 0.094 0.000 0.992 70 F HN 0.470 nan 8.300 nan 0.000 0.524 71 K N 0.513 120.988 120.400 0.125 0.000 2.379 71 K HA 0.507 4.827 4.320 0.001 0.000 0.284 71 K C 1.332 177.968 176.600 0.060 0.000 1.044 71 K CA 0.237 56.576 56.287 0.086 0.000 0.974 71 K CB -0.393 32.139 32.500 0.052 0.000 0.962 71 K HN 0.722 nan 8.250 nan 0.000 0.474 72 G N -0.037 108.798 108.800 0.057 0.000 2.205 72 G HA2 0.056 4.017 3.960 0.001 0.000 0.261 72 G HA3 0.056 4.017 3.960 0.001 0.000 0.261 72 G C 0.603 175.526 174.900 0.038 0.000 0.980 72 G CA 0.672 45.795 45.100 0.038 0.000 0.632 72 G HN 2.066 nan 8.290 nan 0.000 0.533 73 A N 1.027 123.881 122.820 0.058 0.000 2.450 73 A HA 0.546 4.867 4.320 0.001 0.000 0.255 73 A C 0.633 178.227 177.584 0.016 0.000 1.096 73 A CA 0.600 52.664 52.037 0.045 0.000 0.778 73 A CB 0.193 19.249 19.000 0.094 0.000 1.031 73 A HN 0.891 nan 8.150 nan 0.000 0.494 74 D N 1.921 122.320 120.400 -0.000 0.000 2.377 74 D HA 0.183 4.824 4.640 0.001 0.000 0.245 74 D C 0.822 177.110 176.300 -0.021 0.000 1.196 74 D CA 0.069 54.065 54.000 -0.007 0.000 0.962 74 D CB 0.448 41.239 40.800 -0.014 0.000 1.127 74 D HN 0.173 nan 8.370 nan 0.000 0.471 75 S N -0.556 115.146 115.700 0.003 0.000 2.453 75 S HA -0.066 4.405 4.470 0.001 0.000 0.231 75 S C 1.751 176.338 174.600 -0.022 0.000 1.005 75 S CA 0.361 58.581 58.200 0.033 0.000 0.949 75 S CB -0.184 63.071 63.200 0.090 0.000 0.774 75 S HN 0.404 nan 8.310 nan 0.000 0.510 76 R N 1.246 121.725 120.500 -0.036 0.000 2.075 76 R HA 0.031 4.372 4.340 0.001 0.000 0.232 76 R C 2.579 178.845 176.300 -0.057 0.000 1.126 76 R CA 1.240 57.315 56.100 -0.041 0.000 0.963 76 R CB -0.447 29.833 30.300 -0.033 0.000 0.858 76 R HN 0.399 nan 8.270 nan 0.000 0.435 77 A N 1.316 124.098 122.820 -0.062 0.000 1.898 77 A HA -0.101 4.220 4.320 0.001 0.000 0.216 77 A C 2.179 179.666 177.584 -0.162 0.000 1.181 77 A CA 1.040 53.035 52.037 -0.070 0.000 0.620 77 A CB -0.477 18.502 19.000 -0.035 0.000 0.819 77 A HN 0.156 nan 8.150 nan 0.000 0.442 78 L N -1.122 119.932 121.223 -0.283 0.000 2.083 78 L HA -0.165 4.176 4.340 0.001 0.000 0.209 78 L C 2.564 179.229 176.870 -0.341 0.000 1.083 78 L CA 1.119 55.579 54.840 -0.633 0.000 0.752 78 L CB -0.619 41.012 42.059 -0.713 0.000 0.899 78 L HN 0.441 nan 8.230 nan 0.000 0.433 79 L N 0.102 121.232 121.223 -0.154 0.000 2.017 79 L HA -0.184 4.157 4.340 0.001 0.000 0.208 79 L C 2.777 179.599 176.870 -0.081 0.000 1.073 79 L CA 1.686 56.471 54.840 -0.091 0.000 0.745 79 L CB -0.491 41.534 42.059 -0.057 0.000 0.894 79 L HN 0.078 nan 8.230 nan 0.000 0.432 80 R N -0.690 119.772 120.500 -0.063 0.000 2.091 80 R HA -0.212 4.129 4.340 0.001 0.000 0.238 80 R C 2.212 178.514 176.300 0.002 0.000 1.136 80 R CA 1.489 57.572 56.100 -0.028 0.000 0.959 80 R CB -0.379 29.912 30.300 -0.015 0.000 0.856 80 R HN 0.362 nan 8.270 nan 0.000 0.437 81 E N 0.659 120.865 120.200 0.010 0.000 2.106 81 E HA -0.173 4.178 4.350 0.001 0.000 0.192 81 E C 1.940 178.658 176.600 0.198 0.000 0.984 81 E CA 1.169 57.647 56.400 0.130 0.000 0.806 81 E CB -0.459 29.326 29.700 0.141 0.000 0.750 81 E HN 0.318 nan 8.360 nan 0.000 0.458 82 C N 0.181 119.558 119.300 0.129 0.000 2.413 82 C HA -0.063 4.397 4.460 0.001 0.000 0.277 82 C C 2.779 177.649 174.990 -0.200 0.000 1.228 82 C CA 1.765 60.683 59.018 -0.167 0.000 1.731 82 C CB -1.400 26.049 27.740 -0.485 0.000 2.042 82 C HN 0.541 nan 8.230 nan 0.000 0.468 83 A N -0.370 122.375 122.820 -0.125 0.000 1.908 83 A HA -0.168 4.153 4.320 0.001 0.000 0.218 83 A C 2.469 180.049 177.584 -0.007 0.000 1.181 83 A CA 2.457 54.449 52.037 -0.074 0.000 0.627 83 A CB -1.382 17.589 19.000 -0.048 0.000 0.818 83 A HN 0.730 nan 8.150 nan 0.000 0.445 84 S N -0.606 115.112 115.700 0.029 0.000 2.359 84 S HA -0.209 4.261 4.470 0.001 0.000 0.224 84 S C 2.190 176.843 174.600 0.088 0.000 1.035 84 S CA 1.624 59.863 58.200 0.065 0.000 1.018 84 S CB -0.328 62.926 63.200 0.091 0.000 0.876 84 S HN 0.639 nan 8.310 nan 0.000 0.448 85 R N 0.037 120.605 120.500 0.113 0.000 2.092 85 R HA 0.003 4.344 4.340 0.001 0.000 0.231 85 R C 2.272 178.659 176.300 0.144 0.000 1.119 85 R CA 1.368 57.560 56.100 0.153 0.000 0.970 85 R CB -0.552 29.886 30.300 0.229 0.000 0.864 85 R HN 0.326 nan 8.270 nan 0.000 0.440 86 V N 1.145 121.111 119.914 0.087 0.000 2.295 86 V HA -0.260 3.861 4.120 0.001 0.000 0.246 86 V C 2.462 178.666 176.094 0.183 0.000 1.049 86 V CA 2.057 64.430 62.300 0.123 0.000 1.024 86 V CB -0.707 31.119 31.823 0.005 0.000 0.648 86 V HN 0.405 nan 8.190 nan 0.000 0.447 87 A N -0.887 121.998 122.820 0.109 0.000 1.902 87 A HA -0.278 4.043 4.320 0.001 0.000 0.217 87 A C 2.168 179.793 177.584 0.069 0.000 1.181 87 A CA 1.853 53.941 52.037 0.085 0.000 0.623 87 A CB -0.489 18.543 19.000 0.054 0.000 0.818 87 A HN 0.625 nan 8.150 nan 0.000 0.443 88 Q N -0.739 119.109 119.800 0.081 0.000 2.170 88 Q HA -0.065 4.276 4.340 0.001 0.000 0.203 88 Q C 2.193 178.230 176.000 0.062 0.000 0.976 88 Q CA 1.156 56.999 55.803 0.067 0.000 0.858 88 Q CB -0.350 28.438 28.738 0.084 0.000 0.907 88 Q HN 0.688 nan 8.270 nan 0.000 0.433 89 A N 0.047 122.937 122.820 0.117 0.000 2.168 89 A HA 0.147 4.468 4.320 0.001 0.000 0.215 89 A C 1.523 179.054 177.584 -0.088 0.000 1.152 89 A CA 1.056 53.169 52.037 0.126 0.000 0.716 89 A CB -0.323 18.887 19.000 0.349 0.000 0.794 89 A HN 0.485 nan 8.150 nan 0.000 0.465 90 G N -2.718 106.018 108.800 -0.107 0.000 2.134 90 G HA2 -0.180 3.780 3.960 0.001 0.000 0.209 90 G HA3 -0.180 3.780 3.960 0.001 0.000 0.209 90 G C -0.162 174.500 174.900 -0.397 0.000 0.993 90 G CA -0.048 44.890 45.100 -0.270 0.000 0.669 90 G HN 0.307 nan 8.290 nan 0.000 0.519 91 F N 0.963 120.908 119.950 -0.009 0.000 2.458 91 F HA 0.776 5.304 4.527 0.001 0.000 0.330 91 F C 0.588 176.376 175.800 -0.019 0.000 1.082 91 F CA -0.357 57.632 58.000 -0.018 0.000 0.995 91 F CB 2.095 41.091 39.000 -0.008 0.000 1.170 91 F HN 0.303 nan 8.300 nan 0.000 0.478 92 A N 3.616 126.538 122.820 0.169 0.000 2.330 92 A HA 0.735 5.056 4.320 0.001 0.000 0.327 92 A C -0.538 177.107 177.584 0.103 0.000 1.155 92 A CA -0.691 51.404 52.037 0.096 0.000 0.803 92 A CB 0.341 19.368 19.000 0.045 0.000 1.208 92 A HN 0.725 nan 8.150 nan 0.000 0.477 93 I N 2.930 123.542 120.570 0.070 0.000 2.471 93 I HA 0.163 4.334 4.170 0.001 0.000 0.286 93 I C 1.196 177.352 176.117 0.064 0.000 1.079 93 I CA -0.430 60.902 61.300 0.053 0.000 1.398 93 I CB 0.693 38.704 38.000 0.019 0.000 1.403 93 I HN 0.731 nan 8.210 nan 0.000 0.530 94 R N 4.266 124.817 120.500 0.086 0.000 2.123 94 R HA 0.201 4.542 4.340 0.001 0.000 0.209 94 R C 0.183 176.519 176.300 0.059 0.000 1.078 94 R CA 0.573 56.732 56.100 0.099 0.000 1.028 94 R CB -0.186 30.223 30.300 0.181 0.000 0.939 94 R HN 0.872 nan 8.270 nan 0.000 0.463 95 N N -0.970 117.755 118.700 0.042 0.000 2.859 95 N HA 0.093 4.834 4.740 0.001 0.000 0.250 95 N C -1.601 173.914 175.510 0.008 0.000 1.341 95 N CA -0.435 52.627 53.050 0.019 0.000 0.881 95 N CB 1.877 40.372 38.487 0.013 0.000 1.516 95 N HN -0.240 nan 8.380 nan 0.000 0.503 96 V N 0.736 120.650 119.914 0.000 0.000 2.588 96 V HA 0.446 4.567 4.120 0.001 0.000 0.304 96 V C -0.941 175.150 176.094 -0.005 0.000 1.042 96 V CA -0.461 61.836 62.300 -0.005 0.000 0.877 96 V CB 1.600 33.416 31.823 -0.011 0.000 0.996 96 V HN 0.872 nan 8.190 nan 0.000 0.425 97 D N 2.384 122.781 120.400 -0.005 0.000 2.419 97 D HA 0.854 5.495 4.640 0.001 0.000 0.234 97 D C -0.674 175.624 176.300 -0.002 0.000 1.014 97 D CA -0.018 53.980 54.000 -0.004 0.000 0.919 97 D CB 2.486 43.283 40.800 -0.005 0.000 1.366 97 D HN 0.771 nan 8.370 nan 0.000 0.490 98 S N 0.064 115.762 115.700 -0.003 0.000 2.587 98 S HA 0.732 5.203 4.470 0.001 0.000 0.269 98 S C -1.348 173.250 174.600 -0.003 0.000 1.154 98 S CA -0.841 57.358 58.200 -0.001 0.000 0.824 98 S CB 1.626 64.823 63.200 -0.006 0.000 1.118 98 S HN 0.303 nan 8.310 nan 0.000 0.462 99 T N 1.592 116.144 114.554 -0.003 0.000 2.921 99 T HA 0.574 4.925 4.350 0.001 0.000 0.297 99 T C -0.750 173.941 174.700 -0.015 0.000 1.013 99 T CA -0.442 61.654 62.100 -0.006 0.000 0.990 99 T CB 0.787 69.655 68.868 0.000 0.000 1.023 99 T HN 0.635 nan 8.240 nan 0.000 0.447 100 I N 3.324 123.881 120.570 -0.022 0.000 2.359 100 I HA 0.481 4.652 4.170 0.001 0.000 0.294 100 I C -0.372 175.727 176.117 -0.031 0.000 0.987 100 I CA -0.799 60.482 61.300 -0.032 0.000 1.225 100 I CB 1.309 39.286 38.000 -0.039 0.000 1.366 100 I HN 0.491 nan 8.210 nan 0.000 0.466 101 I N 6.181 126.731 120.570 -0.034 0.000 2.359 101 I HA 0.642 4.813 4.170 0.001 0.000 0.284 101 I C -0.066 176.026 176.117 -0.042 0.000 1.018 101 I CA -0.222 61.057 61.300 -0.035 0.000 1.173 101 I CB 1.166 39.147 38.000 -0.033 0.000 1.326 101 I HN 0.624 nan 8.210 nan 0.000 0.462 102 A N 4.436 127.228 122.820 -0.047 0.000 2.427 102 A HA 0.479 4.800 4.320 0.001 0.000 0.298 102 A C 0.188 177.743 177.584 -0.049 0.000 1.036 102 A CA -0.493 51.511 52.037 -0.056 0.000 0.701 102 A CB 1.961 20.907 19.000 -0.090 0.000 1.250 102 A HN 0.591 nan 8.150 nan 0.000 0.412 103 Q N 1.118 120.897 119.800 -0.035 0.000 2.167 103 Q HA 0.307 4.648 4.340 0.001 0.000 0.202 103 Q C 0.456 176.445 176.000 -0.018 0.000 0.970 103 Q CA 2.116 57.908 55.803 -0.018 0.000 0.855 103 Q CB 0.085 28.825 28.738 0.002 0.000 0.911 103 Q HN 1.420 nan 8.270 nan 0.000 0.438 104 A N -0.504 122.287 122.820 -0.047 0.000 2.605 104 A HA 0.620 4.941 4.320 0.001 0.000 0.294 104 A C -2.750 174.625 177.584 -0.349 0.000 1.062 104 A CA -1.225 50.765 52.037 -0.079 0.000 0.682 104 A CB 0.904 19.945 19.000 0.069 0.000 1.278 104 A HN 0.091 nan 8.150 nan 0.000 0.410 105 P HA 0.325 nan 4.420 nan 0.000 0.297 105 P C -0.893 176.358 177.300 -0.082 0.000 1.303 105 P CA -0.336 62.649 63.100 -0.190 0.000 0.753 105 P CB 0.430 32.017 31.700 -0.188 0.000 1.281 106 K N 0.242 120.641 120.400 -0.001 0.000 2.368 106 K HA 0.175 4.496 4.320 0.001 0.000 0.282 106 K C 0.822 177.457 176.600 0.058 0.000 1.035 106 K CA -0.003 56.291 56.287 0.011 0.000 0.973 106 K CB 0.186 32.690 32.500 0.008 0.000 0.957 106 K HN 0.351 nan 8.250 nan 0.000 0.474 107 L N 1.945 123.192 121.223 0.039 0.000 2.672 107 L HA 0.095 4.436 4.340 0.001 0.000 0.236 107 L C 2.063 178.959 176.870 0.044 0.000 1.092 107 L CA 0.141 55.042 54.840 0.103 0.000 0.887 107 L CB 0.025 42.103 42.059 0.032 0.000 1.168 107 L HN 0.784 nan 8.230 nan 0.000 0.502 108 A N 1.586 124.392 122.820 -0.024 0.000 1.917 108 A HA -0.128 4.192 4.320 0.001 0.000 0.219 108 A C -0.249 177.268 177.584 -0.113 0.000 1.182 108 A CA 1.781 53.786 52.037 -0.053 0.000 0.633 108 A CB -1.739 17.232 19.000 -0.049 0.000 0.819 108 A HN 0.265 nan 8.150 nan 0.000 0.448 109 P HA -0.042 nan 4.420 nan 0.000 0.234 109 P C 0.093 177.141 177.300 -0.420 0.000 1.167 109 P CA 1.152 64.042 63.100 -0.349 0.000 0.763 109 P CB -0.161 31.257 31.700 -0.470 0.000 0.835 110 H N -2.583 116.472 119.070 -0.024 0.000 2.755 110 H HA 0.184 4.741 4.556 0.002 0.000 0.273 110 H C 1.692 177.004 175.328 -0.027 0.000 1.055 110 H CA -0.439 55.594 56.048 -0.026 0.000 1.191 110 H CB 0.132 29.875 29.762 -0.032 0.000 1.536 110 H HN -0.058 nan 8.280 nan 0.000 0.529 111 I N 1.359 121.954 120.570 0.043 0.000 2.127 111 I HA -0.272 3.898 4.170 0.001 0.000 0.241 111 I C 1.660 177.785 176.117 0.013 0.000 1.075 111 I CA 1.515 62.827 61.300 0.020 0.000 1.334 111 I CB -0.594 37.404 38.000 -0.003 0.000 1.040 111 I HN 0.387 nan 8.210 nan 0.000 0.405 112 D N 0.831 121.234 120.400 0.005 0.000 2.144 112 D HA -0.126 4.515 4.640 0.001 0.000 0.199 112 D C 2.217 178.523 176.300 0.010 0.000 0.984 112 D CA 1.521 55.522 54.000 0.002 0.000 0.834 112 D CB 0.128 40.925 40.800 -0.005 0.000 0.955 112 D HN 0.332 nan 8.370 nan 0.000 0.465 113 A N 1.006 123.840 122.820 0.024 0.000 1.877 113 A HA -0.174 4.147 4.320 0.001 0.000 0.216 113 A C 2.300 179.893 177.584 0.015 0.000 1.186 113 A CA 1.297 53.350 52.037 0.027 0.000 0.620 113 A CB -0.535 18.498 19.000 0.055 0.000 0.822 113 A HN 0.132 nan 8.150 nan 0.000 0.443 114 M N -1.175 118.436 119.600 0.018 0.000 2.086 114 M HA -0.180 4.301 4.480 0.001 0.000 0.261 114 M C 2.421 178.718 176.300 -0.005 0.000 1.067 114 M CA 1.733 57.034 55.300 0.000 0.000 1.116 114 M CB -0.403 32.197 32.600 -0.000 0.000 1.348 114 M HN 0.345 nan 8.290 nan 0.000 0.407 115 R N 0.225 120.724 120.500 -0.002 0.000 2.096 115 R HA -0.148 4.193 4.340 0.001 0.000 0.240 115 R C 2.363 178.661 176.300 -0.005 0.000 1.139 115 R CA 1.699 57.797 56.100 -0.004 0.000 0.952 115 R CB -0.642 29.656 30.300 -0.003 0.000 0.854 115 R HN 0.415 nan 8.270 nan 0.000 0.436 116 A N 1.454 124.273 122.820 -0.002 0.000 1.902 116 A HA -0.184 4.137 4.320 0.001 0.000 0.217 116 A C 1.729 179.309 177.584 -0.005 0.000 1.181 116 A CA 1.534 53.570 52.037 -0.003 0.000 0.623 116 A CB -0.433 18.567 19.000 -0.000 0.000 0.818 116 A HN 0.265 nan 8.150 nan 0.000 0.443 117 N N 0.310 119.006 118.700 -0.008 0.000 2.058 117 N HA -0.115 4.626 4.740 0.001 0.000 0.191 117 N C 1.627 177.128 175.510 -0.015 0.000 1.037 117 N CA 1.717 54.760 53.050 -0.012 0.000 0.848 117 N CB -0.537 37.940 38.487 -0.017 0.000 1.021 117 N HN 0.558 nan 8.380 nan 0.000 0.422 118 I N 1.179 121.740 120.570 -0.016 0.000 2.179 118 I HA -0.248 3.922 4.170 0.001 0.000 0.242 118 I C 2.341 178.449 176.117 -0.015 0.000 1.088 118 I CA 1.219 62.508 61.300 -0.018 0.000 1.357 118 I CB -0.381 37.608 38.000 -0.018 0.000 1.051 118 I HN 0.066 nan 8.210 nan 0.000 0.409 119 A N 0.728 123.541 122.820 -0.010 0.000 1.908 119 A HA -0.225 4.096 4.320 0.001 0.000 0.218 119 A C 2.539 180.119 177.584 -0.006 0.000 1.181 119 A CA 2.137 54.170 52.037 -0.007 0.000 0.627 119 A CB -0.999 17.999 19.000 -0.004 0.000 0.818 119 A HN 0.450 nan 8.150 nan 0.000 0.445 120 A N -0.102 122.714 122.820 -0.007 0.000 1.902 120 A HA -0.178 4.142 4.320 0.001 0.000 0.217 120 A C 1.750 179.329 177.584 -0.008 0.000 1.181 120 A CA 1.873 53.906 52.037 -0.006 0.000 0.623 120 A CB -0.581 18.416 19.000 -0.005 0.000 0.818 120 A HN 0.467 nan 8.150 nan 0.000 0.443 121 D N -0.124 120.269 120.400 -0.013 0.000 2.219 121 D HA -0.051 4.590 4.640 0.001 0.000 0.205 121 D C 1.574 177.863 176.300 -0.018 0.000 0.970 121 D CA 0.877 54.867 54.000 -0.017 0.000 0.851 121 D CB -0.162 40.623 40.800 -0.025 0.000 0.943 121 D HN 0.464 nan 8.370 nan 0.000 0.488 122 L N 0.035 121.247 121.223 -0.017 0.000 2.607 122 L HA 0.064 4.405 4.340 0.001 0.000 0.228 122 L C 0.131 176.998 176.870 -0.005 0.000 1.123 122 L CA -0.146 54.684 54.840 -0.016 0.000 0.890 122 L CB 0.021 42.068 42.059 -0.020 0.000 1.103 122 L HN -0.118 nan 8.230 nan 0.000 0.468 123 D N 1.441 121.839 120.400 -0.003 0.000 2.689 123 D HA -0.208 4.432 4.640 0.001 0.000 0.237 123 D C -0.550 175.753 176.300 0.005 0.000 1.148 123 D CA 0.767 54.769 54.000 0.002 0.000 0.656 123 D CB -0.900 39.904 40.800 0.005 0.000 1.050 123 D HN 0.173 nan 8.370 nan 0.000 0.426 124 L N 0.220 121.445 121.223 0.003 0.000 2.342 124 L HA 0.606 4.946 4.340 0.001 0.000 0.271 124 L C -1.653 175.220 176.870 0.005 0.000 1.008 124 L CA -1.978 52.865 54.840 0.006 0.000 0.818 124 L CB 1.788 43.850 42.059 0.005 0.000 1.296 124 L HN -0.084 nan 8.230 nan 0.000 0.427 125 P HA -0.015 nan 4.420 nan 0.000 0.269 125 P C 0.586 177.888 177.300 0.004 0.000 1.215 125 P CA -0.408 62.695 63.100 0.006 0.000 0.780 125 P CB 0.945 32.650 31.700 0.008 0.000 0.898 126 L N 2.500 123.724 121.223 0.002 0.000 2.081 126 L HA -0.200 4.140 4.340 0.001 0.000 0.212 126 L C 1.590 178.460 176.870 0.000 0.000 1.080 126 L CA 2.164 57.005 54.840 0.000 0.000 0.754 126 L CB -1.262 40.797 42.059 -0.000 0.000 0.893 126 L HN 0.432 nan 8.230 nan 0.000 0.433 127 D N -1.771 118.630 120.400 0.002 0.000 2.371 127 D HA -0.145 4.496 4.640 0.001 0.000 0.234 127 D C 1.649 177.951 176.300 0.003 0.000 1.049 127 D CA 0.610 54.611 54.000 0.002 0.000 0.907 127 D CB -0.271 40.530 40.800 0.002 0.000 0.891 127 D HN 0.350 nan 8.370 nan 0.000 0.531 128 R N -0.475 120.028 120.500 0.004 0.000 2.437 128 R HA 0.288 4.629 4.340 0.001 0.000 0.257 128 R C -0.503 175.798 176.300 0.003 0.000 0.927 128 R CA -0.141 55.963 56.100 0.006 0.000 1.078 128 R CB 1.461 31.769 30.300 0.013 0.000 1.161 128 R HN 0.023 nan 8.270 nan 0.000 0.529 129 V N 1.045 120.959 119.914 -0.000 0.000 2.540 129 V HA 0.321 4.442 4.120 0.001 0.000 0.302 129 V C -0.880 175.212 176.094 -0.005 0.000 1.035 129 V CA -1.013 61.285 62.300 -0.003 0.000 0.873 129 V CB 1.878 33.698 31.823 -0.005 0.000 0.992 129 V HN 0.105 nan 8.190 nan 0.000 0.428 130 N N 2.603 121.299 118.700 -0.006 0.000 2.225 130 N HA 0.762 5.503 4.740 0.001 0.000 0.298 130 N C -1.626 173.880 175.510 -0.007 0.000 1.076 130 N CA -0.337 52.709 53.050 -0.006 0.000 0.792 130 N CB 2.319 40.802 38.487 -0.006 0.000 1.498 130 N HN 0.389 nan 8.380 nan 0.000 0.474 131 V N 2.682 122.591 119.914 -0.008 0.000 2.577 131 V HA 0.496 4.617 4.120 0.001 0.000 0.303 131 V C -0.593 175.496 176.094 -0.009 0.000 1.042 131 V CA -0.751 61.544 62.300 -0.009 0.000 0.872 131 V CB 1.657 33.474 31.823 -0.009 0.000 0.998 131 V HN 0.602 nan 8.190 nan 0.000 0.423 132 K N 2.784 123.178 120.400 -0.009 0.000 2.267 132 K HA 0.924 5.245 4.320 0.001 0.000 0.246 132 K C -0.640 175.952 176.600 -0.012 0.000 0.954 132 K CA -0.714 55.566 56.287 -0.010 0.000 0.824 132 K CB 2.710 35.204 32.500 -0.009 0.000 1.167 132 K HN 0.765 nan 8.250 nan 0.000 0.431 133 A N 2.221 125.033 122.820 -0.013 0.000 2.371 133 A HA 0.627 4.948 4.320 0.001 0.000 0.311 133 A C -1.108 176.465 177.584 -0.017 0.000 1.068 133 A CA -0.776 51.251 52.037 -0.016 0.000 0.744 133 A CB 0.991 19.982 19.000 -0.015 0.000 1.239 133 A HN 0.481 nan 8.150 nan 0.000 0.435 134 K N 1.147 121.535 120.400 -0.021 0.000 2.469 134 K HA 0.574 4.894 4.320 0.001 0.000 0.254 134 K C -0.138 176.446 176.600 -0.026 0.000 0.939 134 K CA -0.379 55.895 56.287 -0.021 0.000 0.812 134 K CB 2.058 34.547 32.500 -0.018 0.000 1.301 134 K HN 0.928 nan 8.250 nan 0.000 0.433 135 T N -1.710 112.829 114.554 -0.024 0.000 2.824 135 T HA 0.244 4.595 4.350 0.001 0.000 0.277 135 T C 0.641 175.322 174.700 -0.032 0.000 0.975 135 T CA -0.330 61.754 62.100 -0.027 0.000 0.966 135 T CB 0.802 69.658 68.868 -0.020 0.000 1.054 135 T HN 0.425 nan 8.240 nan 0.000 0.533 136 N N 0.093 118.770 118.700 -0.039 0.000 2.238 136 N HA 0.113 4.853 4.740 0.001 0.000 0.222 136 N C -0.377 175.109 175.510 -0.040 0.000 1.133 136 N CA -0.099 52.920 53.050 -0.051 0.000 0.854 136 N CB -0.310 38.127 38.487 -0.084 0.000 1.041 136 N HN 0.642 nan 8.380 nan 0.000 0.510 137 E N 0.979 121.163 120.200 -0.027 0.000 2.476 137 E HA -0.256 4.095 4.350 0.001 0.000 0.251 137 E C -0.496 176.094 176.600 -0.017 0.000 1.130 137 E CA 0.419 56.808 56.400 -0.019 0.000 0.736 137 E CB -0.994 28.695 29.700 -0.018 0.000 1.298 137 E HN 0.374 nan 8.360 nan 0.000 0.400 138 K N -2.649 117.741 120.400 -0.017 0.000 3.341 138 K HA -0.211 4.109 4.320 0.001 0.000 0.305 138 K C 0.365 176.956 176.600 -0.017 0.000 1.270 138 K CA 1.076 57.357 56.287 -0.010 0.000 0.897 138 K CB -1.909 30.590 32.500 -0.002 0.000 1.264 138 K HN 0.363 nan 8.250 nan 0.000 0.468 139 L N 0.671 121.874 121.223 -0.034 0.000 2.295 139 L HA 0.537 4.877 4.340 0.001 0.000 0.285 139 L C 1.335 178.159 176.870 -0.078 0.000 1.035 139 L CA 0.563 55.377 54.840 -0.042 0.000 0.806 139 L CB 1.638 43.672 42.059 -0.043 0.000 1.214 139 L HN 0.421 nan 8.230 nan 0.000 0.426 140 G N 1.910 110.676 108.800 -0.057 0.000 2.698 140 G HA2 -0.367 3.594 3.960 0.001 0.000 0.233 140 G HA3 -0.367 3.594 3.960 0.001 0.000 0.233 140 G C 0.118 174.985 174.900 -0.056 0.000 1.352 140 G CA 0.518 45.569 45.100 -0.082 0.000 0.879 140 G HN 0.845 nan 8.290 nan 0.000 0.567 141 Y N -1.216 119.099 120.300 0.026 0.000 2.293 141 Y HA 0.258 4.810 4.550 0.003 0.000 0.291 141 Y C 2.718 178.634 175.900 0.028 0.000 1.137 141 Y CA 1.573 59.690 58.100 0.027 0.000 1.202 141 Y CB -0.577 37.901 38.460 0.030 0.000 0.990 141 Y HN 0.384 nan 8.280 nan 0.000 0.537 142 L N 0.699 121.737 121.223 -0.308 0.000 2.027 142 L HA -0.043 4.297 4.340 0.001 0.000 0.206 142 L C 2.791 179.626 176.870 -0.059 0.000 1.074 142 L CA 1.318 56.073 54.840 -0.141 0.000 0.745 142 L CB -1.078 40.837 42.059 -0.239 0.000 0.898 142 L HN 0.485 nan 8.230 nan 0.000 0.433 143 G N -0.290 108.461 108.800 -0.081 0.000 2.443 143 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 143 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 143 G C 1.663 176.565 174.900 0.004 0.000 1.131 143 G CA 0.146 45.226 45.100 -0.034 0.000 0.775 143 G HN 0.300 nan 8.290 nan 0.000 0.547 144 R N -0.116 120.398 120.500 0.024 0.000 2.310 144 R HA 0.215 4.556 4.340 0.001 0.000 0.202 144 R C 1.642 177.983 176.300 0.069 0.000 0.933 144 R CA 0.411 56.541 56.100 0.050 0.000 1.054 144 R CB 0.151 30.489 30.300 0.065 0.000 0.985 144 R HN 0.326 nan 8.270 nan 0.000 0.489 145 G N 1.690 110.533 108.800 0.071 0.000 2.176 145 G HA2 -0.305 3.656 3.960 0.001 0.000 0.252 145 G HA3 -0.305 3.656 3.960 0.001 0.000 0.252 145 G C 0.427 175.396 174.900 0.115 0.000 1.024 145 G CA 0.457 45.611 45.100 0.090 0.000 0.755 145 G HN 0.463 nan 8.290 nan 0.000 0.507 146 E N -0.576 119.706 120.200 0.136 0.000 2.285 146 E HA 0.347 4.698 4.350 0.001 0.000 0.194 146 E C 1.541 178.229 176.600 0.147 0.000 0.997 146 E CA 0.638 57.121 56.400 0.139 0.000 0.845 146 E CB 0.316 30.110 29.700 0.157 0.000 0.782 146 E HN 0.781 nan 8.360 nan 0.000 0.491 147 G N 0.153 109.063 108.800 0.183 0.000 2.645 147 G HA2 0.599 4.559 3.960 0.001 0.000 0.292 147 G HA3 0.599 4.559 3.960 0.001 0.000 0.292 147 G C -1.588 173.385 174.900 0.123 0.000 1.415 147 G CA -0.835 44.363 45.100 0.163 0.000 0.785 147 G HN -0.024 nan 8.290 nan 0.000 0.483 148 I N 0.362 120.985 120.570 0.089 0.000 2.498 148 I HA 0.416 4.587 4.170 0.001 0.000 0.290 148 I C -0.441 175.687 176.117 0.018 0.000 1.032 148 I CA -0.600 60.718 61.300 0.030 0.000 1.073 148 I CB 2.473 40.465 38.000 -0.015 0.000 1.251 148 I HN 0.561 nan 8.210 nan 0.000 0.426 149 E N 4.681 124.871 120.200 -0.016 0.000 2.207 149 E HA 0.806 5.157 4.350 0.001 0.000 0.270 149 E C -1.457 175.088 176.600 -0.092 0.000 0.927 149 E CA -0.730 55.622 56.400 -0.080 0.000 0.799 149 E CB 2.187 31.862 29.700 -0.043 0.000 1.172 149 E HN 0.701 nan 8.360 nan 0.000 0.404 150 A N 3.458 126.189 122.820 -0.148 0.000 2.414 150 A HA 0.482 4.802 4.320 0.001 0.000 0.306 150 A C -1.216 176.321 177.584 -0.077 0.000 1.054 150 A CA -0.667 51.317 52.037 -0.089 0.000 0.724 150 A CB 1.601 20.559 19.000 -0.069 0.000 1.267 150 A HN 0.651 nan 8.150 nan 0.000 0.418 151 Q N 0.065 119.861 119.800 -0.007 0.000 2.377 151 Q HA 0.754 5.095 4.340 0.001 0.000 0.271 151 Q C -0.619 175.401 176.000 0.032 0.000 1.077 151 Q CA -0.753 55.078 55.803 0.047 0.000 0.820 151 Q CB 2.576 31.359 28.738 0.075 0.000 1.347 151 Q HN 1.062 nan 8.270 nan 0.000 0.444 152 A N 0.865 123.713 122.820 0.045 0.000 2.539 152 A HA 0.926 5.247 4.320 0.001 0.000 0.296 152 A C -1.684 175.916 177.584 0.027 0.000 1.073 152 A CA -0.515 51.538 52.037 0.027 0.000 0.700 152 A CB 1.828 20.840 19.000 0.021 0.000 1.296 152 A HN 0.697 nan 8.150 nan 0.000 0.405 153 A N 0.186 123.014 122.820 0.013 0.000 2.393 153 A HA 0.929 5.250 4.320 0.001 0.000 0.306 153 A C -0.370 177.213 177.584 -0.002 0.000 1.050 153 A CA 0.065 52.106 52.037 0.007 0.000 0.724 153 A CB 1.406 20.409 19.000 0.005 0.000 1.248 153 A HN 2.505 nan 8.150 nan 0.000 0.424 154 A N 1.283 124.100 122.820 -0.006 0.000 2.422 154 A HA 0.726 5.047 4.320 0.001 0.000 0.302 154 A C -1.449 176.133 177.584 -0.003 0.000 1.041 154 A CA -0.436 51.594 52.037 -0.011 0.000 0.708 154 A CB 1.316 20.299 19.000 -0.029 0.000 1.257 154 A HN 1.724 nan 8.150 nan 0.000 0.414 155 L N 3.374 124.607 121.223 0.017 0.000 2.313 155 L HA 0.792 5.132 4.340 0.001 0.000 0.283 155 L C -0.245 176.681 176.870 0.094 0.000 1.013 155 L CA -0.347 54.527 54.840 0.057 0.000 0.816 155 L CB 1.675 43.767 42.059 0.055 0.000 1.236 155 L HN 0.990 nan 8.230 nan 0.000 0.419 156 V N 3.206 123.188 119.914 0.112 0.000 3.113 156 V HA 0.879 5.000 4.120 0.001 0.000 0.316 156 V C -1.214 175.006 176.094 0.210 0.000 1.125 156 V CA -0.795 61.580 62.300 0.124 0.000 1.026 156 V CB 1.887 33.713 31.823 0.004 0.000 1.080 156 V HN 0.660 nan 8.190 nan 0.000 0.444 157 V N 1.237 121.247 119.914 0.161 0.000 2.808 157 V HA 0.660 4.781 4.120 0.001 0.000 0.308 157 V C -0.098 176.050 176.094 0.091 0.000 1.099 157 V CA -0.617 61.662 62.300 -0.034 0.000 0.920 157 V CB 1.960 33.510 31.823 -0.454 0.000 1.014 157 V HN 1.232 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.511 120.500 0.018 0.000 2.786 158 R HA 0.000 4.341 4.340 0.001 0.000 0.208 158 R CA 0.000 55.969 56.100 -0.218 0.000 0.921 158 R CB 0.000 30.079 30.300 -0.368 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535