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 3b75_1_T DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.972 176.094 -0.204 0.000 1.182 1 V CA 0.000 62.183 62.300 -0.195 0.000 1.235 1 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 2 H N 6.041 125.098 119.070 -0.021 0.000 3.205 2 H HA 0.577 5.134 4.556 0.002 0.000 0.262 2 H C 0.217 175.527 175.328 -0.030 0.000 1.333 2 H CA 0.366 56.400 56.048 -0.023 0.000 1.499 2 H CB -0.044 29.707 29.762 -0.018 0.000 1.609 2 H HN 0.655 nan 8.280 nan 0.000 0.498 3 L N -0.410 120.835 121.223 0.036 0.000 2.309 3 L HA 0.780 5.121 4.340 0.002 0.000 0.261 3 L C -0.077 176.787 176.870 -0.010 0.000 1.021 3 L CA -1.220 53.621 54.840 0.003 0.000 0.823 3 L CB 2.403 44.440 42.059 -0.037 0.000 1.366 3 L HN 0.403 nan 8.230 nan 0.000 0.423 4 T N -2.693 111.850 114.554 -0.019 0.000 2.922 4 T HA 0.497 4.848 4.350 0.002 0.000 0.285 4 T C -2.019 172.663 174.700 -0.030 0.000 1.005 4 T CA -1.822 60.266 62.100 -0.019 0.000 1.061 4 T CB 1.334 70.192 68.868 -0.017 0.000 1.007 4 T HN 0.557 nan 8.240 nan 0.000 0.502 5 P HA -0.106 nan 4.420 nan 0.000 0.217 5 P C 1.384 178.669 177.300 -0.026 0.000 1.148 5 P CA 0.964 64.049 63.100 -0.026 0.000 0.828 5 P CB 0.128 31.816 31.700 -0.019 0.000 0.783 6 E N 0.541 120.726 120.200 -0.024 0.000 2.077 6 E HA -0.212 4.139 4.350 0.002 0.000 0.193 6 E C 1.793 178.373 176.600 -0.033 0.000 0.989 6 E CA 1.547 57.932 56.400 -0.024 0.000 0.800 6 E CB -0.578 29.110 29.700 -0.021 0.000 0.746 6 E HN 0.280 nan 8.360 nan 0.000 0.452 7 E N -0.058 120.117 120.200 -0.042 0.000 2.112 7 E HA -0.084 4.267 4.350 0.002 0.000 0.190 7 E C 2.087 178.639 176.600 -0.080 0.000 0.979 7 E CA 0.745 57.108 56.400 -0.062 0.000 0.814 7 E CB -0.008 29.652 29.700 -0.067 0.000 0.762 7 E HN 0.162 nan 8.360 nan 0.000 0.460 8 K N 0.737 121.094 120.400 -0.071 0.000 2.063 8 K HA -0.141 4.180 4.320 0.002 0.000 0.208 8 K C 2.437 179.002 176.600 -0.057 0.000 1.048 8 K CA 1.728 57.969 56.287 -0.077 0.000 0.928 8 K CB -0.135 32.330 32.500 -0.059 0.000 0.713 8 K HN 0.079 nan 8.250 nan 0.000 0.442 9 S N 0.273 115.953 115.700 -0.034 0.000 2.453 9 S HA 0.008 4.479 4.470 0.002 0.000 0.231 9 S C 2.117 176.717 174.600 -0.000 0.000 1.005 9 S CA 0.685 58.878 58.200 -0.012 0.000 0.949 9 S CB 0.062 63.258 63.200 -0.007 0.000 0.774 9 S HN 0.281 nan 8.310 nan 0.000 0.510 10 A N 1.629 124.442 122.820 -0.012 0.000 1.898 10 A HA 0.200 4.521 4.320 0.002 0.000 0.214 10 A C 2.346 179.954 177.584 0.039 0.000 1.183 10 A CA 1.179 53.220 52.037 0.006 0.000 0.622 10 A CB -1.064 17.931 19.000 -0.008 0.000 0.824 10 A HN 0.397 nan 8.150 nan 0.000 0.444 11 V N 0.573 120.475 119.914 -0.020 0.000 2.282 11 V HA -0.287 3.834 4.120 0.002 0.000 0.249 11 V C 2.795 178.968 176.094 0.131 0.000 1.057 11 V CA 2.650 64.913 62.300 -0.062 0.000 1.032 11 V CB -1.318 30.266 31.823 -0.398 0.000 0.645 11 V HN 0.686 nan 8.190 nan 0.000 0.447 12 T N 0.130 114.730 114.554 0.076 0.000 2.812 12 T HA -0.059 4.292 4.350 0.002 0.000 0.264 12 T C 2.001 176.805 174.700 0.173 0.000 1.042 12 T CA 1.296 63.479 62.100 0.139 0.000 1.140 12 T CB -0.437 68.475 68.868 0.074 0.000 0.870 12 T HN 0.550 nan 8.240 nan 0.000 0.445 13 A N 1.484 124.371 122.820 0.113 0.000 2.067 13 A HA 0.119 4.440 4.320 0.002 0.000 0.219 13 A C 2.238 179.875 177.584 0.088 0.000 1.158 13 A CA 0.662 52.755 52.037 0.093 0.000 0.661 13 A CB -0.601 18.434 19.000 0.057 0.000 0.801 13 A HN 0.392 nan 8.150 nan 0.000 0.452 14 L N -1.295 119.984 121.223 0.092 0.000 2.049 14 L HA -0.073 4.268 4.340 0.002 0.000 0.203 14 L C 2.201 179.120 176.870 0.082 0.000 1.074 14 L CA 1.769 56.564 54.840 -0.076 0.000 0.749 14 L CB -1.091 40.972 42.059 0.007 0.000 0.907 14 L HN 0.752 nan 8.230 nan 0.000 0.439 15 W N 1.124 122.494 121.300 0.116 0.000 2.355 15 W HA -0.180 4.481 4.660 0.001 0.000 0.309 15 W C 2.029 178.639 176.519 0.152 0.000 1.206 15 W CA 1.543 58.991 57.345 0.172 0.000 1.284 15 W CB -0.406 29.180 29.460 0.211 0.000 1.145 15 W HN 0.360 nan 8.180 nan 0.000 0.502 16 G N 0.798 109.748 108.800 0.250 0.000 2.562 16 G HA2 -0.331 3.630 3.960 0.002 0.000 0.223 16 G HA3 -0.331 3.630 3.960 0.002 0.000 0.223 16 G C 1.423 176.361 174.900 0.062 0.000 1.102 16 G CA 1.065 46.244 45.100 0.133 0.000 0.742 16 G HN 0.290 nan 8.290 nan 0.000 0.587 17 K N -0.420 120.047 120.400 0.112 0.000 2.404 17 K HA 0.247 4.568 4.320 0.002 0.000 0.194 17 K C 0.080 176.706 176.600 0.043 0.000 1.023 17 K CA -0.400 55.966 56.287 0.132 0.000 1.094 17 K CB 0.884 33.572 32.500 0.314 0.000 0.841 17 K HN 0.114 nan 8.250 nan 0.000 0.523 18 V N 3.152 123.003 119.914 -0.105 0.000 2.415 18 V HA -0.033 4.088 4.120 0.002 0.000 0.267 18 V C 0.366 176.278 176.094 -0.302 0.000 1.042 18 V CA -0.486 61.623 62.300 -0.318 0.000 1.000 18 V CB 0.359 31.651 31.823 -0.884 0.000 1.015 18 V HN 0.300 nan 8.190 nan 0.000 0.478 19 N N 4.886 123.429 118.700 -0.261 0.000 2.383 19 N HA -0.067 4.674 4.740 0.002 0.000 0.295 19 N C 0.825 176.223 175.510 -0.186 0.000 1.281 19 N CA 0.373 53.298 53.050 -0.209 0.000 1.048 19 N CB 0.946 39.295 38.487 -0.229 0.000 1.455 19 N HN 0.512 nan 8.380 nan 0.000 0.488 20 V N 2.292 122.109 119.914 -0.162 0.000 3.383 20 V HA -0.152 3.969 4.120 0.002 0.000 0.272 20 V C 0.489 176.554 176.094 -0.049 0.000 1.181 20 V CA 1.542 63.771 62.300 -0.118 0.000 1.171 20 V CB -0.556 31.220 31.823 -0.077 0.000 0.800 20 V HN 0.721 nan 8.190 nan 0.000 0.515 21 D N -2.081 118.285 120.400 -0.057 0.000 2.650 21 D HA 0.109 4.750 4.640 0.002 0.000 0.265 21 D C 0.820 177.099 176.300 -0.036 0.000 1.339 21 D CA -0.047 53.936 54.000 -0.030 0.000 0.816 21 D CB 0.310 41.099 40.800 -0.019 0.000 1.091 21 D HN 0.431 nan 8.370 nan 0.000 0.483 22 E N -0.607 119.560 120.200 -0.057 0.000 2.673 22 E HA 0.102 4.453 4.350 0.002 0.000 0.215 22 E C 0.687 177.267 176.600 -0.033 0.000 0.935 22 E CA 0.112 56.485 56.400 -0.045 0.000 1.341 22 E CB 0.888 30.547 29.700 -0.068 0.000 1.277 22 E HN 0.063 nan 8.360 nan 0.000 0.667 23 V N 0.061 119.943 119.914 -0.053 0.000 2.251 23 V HA -0.031 4.090 4.120 0.002 0.000 0.237 23 V C 2.242 178.351 176.094 0.024 0.000 1.040 23 V CA 2.087 64.366 62.300 -0.036 0.000 1.005 23 V CB -0.648 31.102 31.823 -0.121 0.000 0.645 23 V HN 0.414 nan 8.190 nan 0.000 0.458 24 G N -0.288 108.551 108.800 0.065 0.000 2.537 24 G HA2 -0.155 3.806 3.960 0.002 0.000 0.220 24 G HA3 -0.155 3.806 3.960 0.002 0.000 0.220 24 G C 1.440 176.402 174.900 0.103 0.000 1.111 24 G CA 1.058 46.239 45.100 0.136 0.000 0.748 24 G HN 0.633 nan 8.290 nan 0.000 0.564 25 G N 0.296 109.134 108.800 0.064 0.000 2.396 25 G HA2 -0.090 3.871 3.960 0.002 0.000 0.214 25 G HA3 -0.090 3.871 3.960 0.002 0.000 0.214 25 G C 1.460 176.377 174.900 0.028 0.000 1.166 25 G CA 0.906 46.036 45.100 0.049 0.000 0.793 25 G HN 0.532 nan 8.290 nan 0.000 0.533 26 E N 0.313 120.526 120.200 0.022 0.000 2.208 26 E HA 0.118 4.469 4.350 0.002 0.000 0.193 26 E C 2.590 179.184 176.600 -0.009 0.000 0.988 26 E CA 0.826 57.227 56.400 0.002 0.000 0.828 26 E CB -0.125 29.583 29.700 0.014 0.000 0.763 26 E HN 0.338 nan 8.360 nan 0.000 0.478 27 A N 0.909 123.742 122.820 0.021 0.000 1.832 27 A HA -0.141 4.180 4.320 0.002 0.000 0.214 27 A C 2.104 179.711 177.584 0.038 0.000 1.200 27 A CA 1.193 53.252 52.037 0.036 0.000 0.610 27 A CB -0.852 18.198 19.000 0.083 0.000 0.842 27 A HN 0.367 nan 8.150 nan 0.000 0.444 28 L N 0.229 121.481 121.223 0.048 0.000 2.042 28 L HA -0.069 4.272 4.340 0.002 0.000 0.210 28 L C 2.418 179.242 176.870 -0.077 0.000 1.076 28 L CA 2.229 57.065 54.840 -0.006 0.000 0.749 28 L CB -1.036 41.020 42.059 -0.005 0.000 0.893 28 L HN 0.380 nan 8.230 nan 0.000 0.432 29 G N -0.793 107.973 108.800 -0.057 0.000 2.628 29 G HA2 -0.354 3.607 3.960 0.002 0.000 0.217 29 G HA3 -0.354 3.607 3.960 0.002 0.000 0.217 29 G C 1.727 176.584 174.900 -0.073 0.000 1.240 29 G CA 1.035 46.093 45.100 -0.070 0.000 0.792 29 G HN 0.375 nan 8.290 nan 0.000 0.593 30 R N -0.542 119.921 120.500 -0.062 0.000 2.119 30 R HA -0.111 4.230 4.340 0.002 0.000 0.246 30 R C 2.565 178.832 176.300 -0.055 0.000 1.146 30 R CA 1.333 57.388 56.100 -0.076 0.000 0.962 30 R CB -0.594 29.658 30.300 -0.080 0.000 0.863 30 R HN 0.358 nan 8.270 nan 0.000 0.442 31 L N 0.657 121.884 121.223 0.006 0.000 1.997 31 L HA -0.220 4.121 4.340 0.002 0.000 0.216 31 L C 1.707 178.575 176.870 -0.003 0.000 1.074 31 L CA 1.807 56.701 54.840 0.090 0.000 0.763 31 L CB -0.407 41.700 42.059 0.079 0.000 0.890 31 L HN 0.101 nan 8.230 nan 0.000 0.434 32 L N -1.488 119.693 121.223 -0.068 0.000 2.362 32 L HA -0.097 4.244 4.340 0.002 0.000 0.219 32 L C 2.101 178.898 176.870 -0.123 0.000 1.134 32 L CA 0.904 55.686 54.840 -0.096 0.000 0.807 32 L CB -0.869 41.133 42.059 -0.095 0.000 0.927 32 L HN 0.139 nan 8.230 nan 0.000 0.447 33 V N -2.668 117.163 119.914 -0.139 0.000 2.949 33 V HA 0.003 4.124 4.120 0.002 0.000 0.245 33 V C 2.060 178.017 176.094 -0.228 0.000 1.086 33 V CA 0.612 62.823 62.300 -0.149 0.000 1.097 33 V CB 0.303 32.052 31.823 -0.122 0.000 0.762 33 V HN 0.167 nan 8.190 nan 0.000 0.470 34 V N -1.300 118.403 119.914 -0.352 0.000 2.649 34 V HA -0.002 4.119 4.120 0.002 0.000 0.248 34 V C 0.700 176.260 176.094 -0.889 0.000 1.054 34 V CA 1.156 63.072 62.300 -0.639 0.000 1.073 34 V CB -0.498 30.818 31.823 -0.845 0.000 0.699 34 V HN 0.634 nan 8.190 nan 0.000 0.463 35 Y N -0.917 119.158 120.300 -0.375 0.000 2.658 35 Y HA 0.381 4.931 4.550 0.002 0.000 0.362 35 Y C -1.967 173.395 175.900 -0.897 0.000 1.017 35 Y CA -2.050 55.517 58.100 -0.888 0.000 1.134 35 Y CB 0.685 38.537 38.460 -1.014 0.000 1.144 35 Y HN 0.150 nan 8.280 nan 0.000 0.655 36 P HA -0.219 nan 4.420 nan 0.000 0.216 36 P C 1.375 178.650 177.300 -0.042 0.000 1.150 36 P CA 1.947 64.969 63.100 -0.130 0.000 0.843 36 P CB -0.057 31.650 31.700 0.012 0.000 0.787 37 W N 0.275 121.651 121.300 0.126 0.000 2.389 37 W HA -0.157 4.503 4.660 0.000 0.000 0.267 37 W C 1.418 178.043 176.519 0.178 0.000 1.219 37 W CA 1.674 59.085 57.345 0.110 0.000 1.189 37 W CB -2.603 26.917 29.460 0.099 0.000 1.129 37 W HN -0.031 nan 8.180 nan 0.000 0.581 38 T N -1.923 112.589 114.554 -0.069 0.000 3.035 38 T HA -0.133 4.218 4.350 0.002 0.000 0.268 38 T C 1.534 176.468 174.700 0.389 0.000 1.109 38 T CA 1.350 63.620 62.100 0.283 0.000 1.119 38 T CB -0.553 68.367 68.868 0.087 0.000 0.900 38 T HN 0.465 nan 8.240 nan 0.000 0.503 39 Q N 0.514 120.428 119.800 0.190 0.000 2.291 39 Q HA -0.013 4.328 4.340 0.002 0.000 0.206 39 Q C 2.421 178.507 176.000 0.144 0.000 0.976 39 Q CA 0.850 56.763 55.803 0.183 0.000 0.875 39 Q CB -0.251 28.538 28.738 0.084 0.000 0.927 39 Q HN 0.549 nan 8.270 nan 0.000 0.450 40 R N -0.011 120.509 120.500 0.032 0.000 2.120 40 R HA -0.133 4.208 4.340 0.002 0.000 0.234 40 R C 1.310 177.436 176.300 -0.290 0.000 1.123 40 R CA 1.157 57.152 56.100 -0.173 0.000 0.975 40 R CB 0.005 30.100 30.300 -0.342 0.000 0.866 40 R HN 0.207 nan 8.270 nan 0.000 0.446 41 F N -0.877 118.992 119.950 -0.135 0.000 2.456 41 F HA 0.030 4.557 4.527 0.001 0.000 0.298 41 F C 0.382 175.726 175.800 -0.760 0.000 1.104 41 F CA 0.582 58.311 58.000 -0.451 0.000 1.435 41 F CB 0.272 38.901 39.000 -0.618 0.000 1.078 41 F HN -0.096 nan 8.300 nan 0.000 0.546 42 F N -0.358 119.527 119.950 -0.107 0.000 2.530 42 F HA 0.295 4.822 4.527 0.001 0.000 0.318 42 F C 1.164 176.919 175.800 -0.075 0.000 1.356 42 F CA -0.685 57.085 58.000 -0.384 0.000 1.135 42 F CB -0.348 38.115 39.000 -0.895 0.000 1.315 42 F HN -0.088 nan 8.300 nan 0.000 0.549 43 E N 0.708 120.971 120.200 0.104 0.000 2.046 43 E HA -0.107 4.244 4.350 0.002 0.000 0.190 43 E C 1.160 177.873 176.600 0.188 0.000 0.982 43 E CA 1.221 57.688 56.400 0.113 0.000 0.800 43 E CB 0.133 29.859 29.700 0.043 0.000 0.756 43 E HN 0.373 nan 8.360 nan 0.000 0.449 44 S N -0.179 115.671 115.700 0.249 0.000 3.965 44 S HA 0.188 4.659 4.470 0.002 0.000 0.195 44 S C -0.021 174.815 174.600 0.394 0.000 1.449 44 S CA -0.435 57.912 58.200 0.246 0.000 0.965 44 S CB -0.216 63.087 63.200 0.171 0.000 1.459 44 S HN 0.080 nan 8.310 nan 0.000 0.476 45 F N 0.849 120.849 119.950 0.083 0.000 2.925 45 F HA 0.501 5.029 4.527 0.002 0.000 0.355 45 F C 1.344 177.175 175.800 0.051 0.000 1.073 45 F CA 0.260 58.310 58.000 0.084 0.000 1.127 45 F CB 1.059 40.134 39.000 0.126 0.000 1.123 45 F HN 0.774 nan 8.300 nan 0.000 0.551 46 G N 0.202 109.108 108.800 0.177 0.000 2.341 46 G HA2 -0.103 3.858 3.960 0.002 0.000 0.196 46 G HA3 -0.103 3.858 3.960 0.002 0.000 0.196 46 G C -1.399 173.555 174.900 0.091 0.000 1.231 46 G CA -0.593 44.565 45.100 0.096 0.000 1.155 46 G HN -0.010 nan 8.290 nan 0.000 0.529 47 D N 0.467 120.905 120.400 0.064 0.000 2.350 47 D HA 0.576 5.217 4.640 0.002 0.000 0.249 47 D C 0.979 177.311 176.300 0.053 0.000 1.119 47 D CA 0.042 54.071 54.000 0.049 0.000 0.886 47 D CB 0.844 41.663 40.800 0.032 0.000 1.195 47 D HN 0.491 nan 8.370 nan 0.000 0.437 48 L N 2.360 123.609 121.223 0.043 0.000 3.510 48 L HA 0.064 4.405 4.340 0.002 0.000 0.324 48 L C 1.516 178.396 176.870 0.017 0.000 1.307 48 L CA -0.126 54.734 54.840 0.032 0.000 1.011 48 L CB 0.367 42.452 42.059 0.044 0.000 1.422 48 L HN 0.327 nan 8.230 nan 0.000 0.617 49 S N -1.532 114.177 115.700 0.016 0.000 2.489 49 S HA 0.064 4.535 4.470 0.002 0.000 0.228 49 S C 0.867 175.468 174.600 0.002 0.000 0.995 49 S CA 0.606 58.813 58.200 0.011 0.000 0.934 49 S CB -0.301 62.906 63.200 0.012 0.000 0.771 49 S HN 0.422 nan 8.310 nan 0.000 0.522 50 T N -2.197 112.355 114.554 -0.003 0.000 2.868 50 T HA 0.505 4.856 4.350 0.002 0.000 0.306 50 T C -2.803 171.885 174.700 -0.020 0.000 1.224 50 T CA -1.691 60.402 62.100 -0.012 0.000 1.012 50 T CB 1.517 70.380 68.868 -0.009 0.000 1.221 50 T HN -0.288 nan 8.240 nan 0.000 0.499 51 P HA -0.168 nan 4.420 nan 0.000 0.214 51 P C 0.816 178.097 177.300 -0.032 0.000 1.169 51 P CA 1.685 64.761 63.100 -0.040 0.000 0.908 51 P CB -0.194 31.477 31.700 -0.048 0.000 0.791 52 D N -0.294 120.091 120.400 -0.025 0.000 2.149 52 D HA -0.165 4.476 4.640 0.002 0.000 0.198 52 D C 1.971 178.264 176.300 -0.011 0.000 0.990 52 D CA 1.526 55.515 54.000 -0.018 0.000 0.839 52 D CB -1.160 39.632 40.800 -0.014 0.000 0.948 52 D HN 0.133 nan 8.370 nan 0.000 0.460 53 A N 0.710 123.525 122.820 -0.008 0.000 1.883 53 A HA -0.157 4.163 4.320 0.002 0.000 0.217 53 A C 2.418 180.003 177.584 0.002 0.000 1.186 53 A CA 1.596 53.632 52.037 -0.000 0.000 0.624 53 A CB -0.949 18.052 19.000 0.003 0.000 0.822 53 A HN 0.187 nan 8.150 nan 0.000 0.444 54 V N 0.155 120.065 119.914 -0.007 0.000 2.343 54 V HA -0.295 3.826 4.120 0.002 0.000 0.247 54 V C 2.698 178.784 176.094 -0.013 0.000 1.051 54 V CA 1.945 64.238 62.300 -0.012 0.000 1.036 54 V CB -0.811 30.992 31.823 -0.033 0.000 0.654 54 V HN 0.495 nan 8.190 nan 0.000 0.451 55 M N 0.935 120.524 119.600 -0.019 0.000 2.084 55 M HA -0.085 4.396 4.480 0.002 0.000 0.259 55 M C 2.376 178.675 176.300 -0.002 0.000 1.072 55 M CA 2.331 57.621 55.300 -0.016 0.000 1.107 55 M CB -1.871 30.716 32.600 -0.021 0.000 1.299 55 M HN 0.449 nan 8.290 nan 0.000 0.413 56 G N 0.898 109.698 108.800 -0.001 0.000 2.653 56 G HA2 -0.167 3.794 3.960 0.002 0.000 0.212 56 G HA3 -0.167 3.794 3.960 0.002 0.000 0.212 56 G C 0.741 175.648 174.900 0.011 0.000 1.138 56 G CA -0.005 45.097 45.100 0.004 0.000 0.782 56 G HN 0.476 nan 8.290 nan 0.000 0.535 57 N N 1.033 119.744 118.700 0.018 0.000 2.416 57 N HA 0.077 4.818 4.740 0.002 0.000 0.271 57 N C -1.546 173.986 175.510 0.037 0.000 1.245 57 N CA -1.295 51.775 53.050 0.033 0.000 0.940 57 N CB 1.566 40.086 38.487 0.054 0.000 1.175 57 N HN -0.053 nan 8.380 nan 0.000 0.483 58 P HA -0.115 nan 4.420 nan 0.000 0.219 58 P C 0.706 178.024 177.300 0.029 0.000 1.146 58 P CA 1.336 64.447 63.100 0.018 0.000 0.808 58 P CB 0.352 32.053 31.700 0.002 0.000 0.779 59 K N -1.084 119.334 120.400 0.030 0.000 2.243 59 K HA 0.023 4.344 4.320 0.002 0.000 0.201 59 K C 1.877 178.613 176.600 0.225 0.000 1.051 59 K CA 0.575 56.887 56.287 0.042 0.000 0.970 59 K CB -0.447 31.932 32.500 -0.202 0.000 0.755 59 K HN 0.025 nan 8.250 nan 0.000 0.465 60 V N 2.121 122.143 119.914 0.181 0.000 2.270 60 V HA -0.252 3.869 4.120 0.002 0.000 0.245 60 V C 2.119 178.274 176.094 0.102 0.000 1.043 60 V CA 1.685 64.054 62.300 0.114 0.000 1.014 60 V CB -0.296 31.544 31.823 0.029 0.000 0.645 60 V HN 0.276 nan 8.190 nan 0.000 0.447 61 K N 0.031 120.475 120.400 0.073 0.000 2.059 61 K HA -0.247 4.074 4.320 0.002 0.000 0.212 61 K C 2.237 178.885 176.600 0.080 0.000 1.050 61 K CA 1.791 58.113 56.287 0.058 0.000 0.927 61 K CB -0.464 32.057 32.500 0.035 0.000 0.714 61 K HN 0.500 nan 8.250 nan 0.000 0.447 62 A N 0.822 123.702 122.820 0.099 0.000 1.898 62 A HA -0.184 4.137 4.320 0.002 0.000 0.216 62 A C 2.011 179.686 177.584 0.151 0.000 1.181 62 A CA 1.257 53.356 52.037 0.102 0.000 0.620 62 A CB -0.708 18.341 19.000 0.081 0.000 0.819 62 A HN 0.349 nan 8.150 nan 0.000 0.442 63 H N -0.392 118.765 119.070 0.144 0.000 2.457 63 H HA -0.056 4.501 4.556 0.002 0.000 0.294 63 H C 1.917 177.327 175.328 0.136 0.000 1.064 63 H CA 1.189 57.349 56.048 0.186 0.000 1.330 63 H CB -0.027 29.913 29.762 0.297 0.000 1.395 63 H HN 0.458 nan 8.280 nan 0.000 0.541 64 G N 0.027 108.923 108.800 0.161 0.000 3.124 64 G HA2 -0.038 3.923 3.960 0.002 0.000 0.212 64 G HA3 -0.038 3.923 3.960 0.002 0.000 0.212 64 G C 1.294 176.247 174.900 0.087 0.000 1.181 64 G CA -0.267 44.903 45.100 0.116 0.000 0.803 64 G HN 0.337 nan 8.290 nan 0.000 0.529 65 K N -0.179 120.259 120.400 0.063 0.000 2.287 65 K HA 0.170 4.491 4.320 0.002 0.000 0.199 65 K C 1.986 178.616 176.600 0.049 0.000 1.061 65 K CA 0.044 56.363 56.287 0.054 0.000 0.976 65 K CB 0.299 32.822 32.500 0.038 0.000 0.898 65 K HN 0.105 nan 8.250 nan 0.000 0.492 66 K N 1.246 121.643 120.400 -0.006 0.000 2.076 66 K HA 0.001 4.322 4.320 0.002 0.000 0.204 66 K C 2.033 178.611 176.600 -0.036 0.000 1.051 66 K CA 0.536 56.793 56.287 -0.051 0.000 0.949 66 K CB 0.241 32.653 32.500 -0.146 0.000 0.726 66 K HN -0.137 nan 8.250 nan 0.000 0.443 67 V N 2.106 121.989 119.914 -0.052 0.000 2.343 67 V HA -0.249 3.872 4.120 0.002 0.000 0.247 67 V C 2.249 178.469 176.094 0.210 0.000 1.051 67 V CA 1.294 63.628 62.300 0.057 0.000 1.036 67 V CB -0.321 31.582 31.823 0.133 0.000 0.654 67 V HN 0.428 nan 8.190 nan 0.000 0.451 68 L N 0.659 122.041 121.223 0.265 0.000 2.083 68 L HA -0.091 4.250 4.340 0.002 0.000 0.209 68 L C 2.349 179.468 176.870 0.415 0.000 1.083 68 L CA 2.352 57.437 54.840 0.408 0.000 0.752 68 L CB -1.332 40.890 42.059 0.271 0.000 0.899 68 L HN 0.434 nan 8.230 nan 0.000 0.433 69 G N -1.033 107.913 108.800 0.243 0.000 2.422 69 G HA2 -0.183 3.778 3.960 0.002 0.000 0.218 69 G HA3 -0.183 3.778 3.960 0.002 0.000 0.218 69 G C 1.655 176.654 174.900 0.165 0.000 1.140 69 G CA 0.679 45.898 45.100 0.198 0.000 0.775 69 G HN 0.542 nan 8.290 nan 0.000 0.545 70 A N 0.212 123.103 122.820 0.119 0.000 1.969 70 A HA 0.205 4.526 4.320 0.002 0.000 0.218 70 A C 2.103 179.802 177.584 0.191 0.000 1.169 70 A CA 0.781 52.858 52.037 0.065 0.000 0.635 70 A CB -0.483 18.554 19.000 0.061 0.000 0.810 70 A HN 0.349 nan 8.150 nan 0.000 0.445 71 F N 0.392 120.484 119.950 0.236 0.000 2.365 71 F HA -0.128 4.400 4.527 0.001 0.000 0.300 71 F C 2.606 178.416 175.800 0.015 0.000 1.090 71 F CA 1.110 59.200 58.000 0.151 0.000 1.408 71 F CB 0.165 39.263 39.000 0.163 0.000 1.060 71 F HN 0.179 nan 8.300 nan 0.000 0.534 72 S N -0.682 115.208 115.700 0.317 0.000 2.387 72 S HA -0.191 4.280 4.470 0.002 0.000 0.226 72 S C 1.590 176.255 174.600 0.109 0.000 1.026 72 S CA 1.191 59.522 58.200 0.218 0.000 0.972 72 S CB -0.254 63.192 63.200 0.410 0.000 0.814 72 S HN 0.327 nan 8.310 nan 0.000 0.477 73 D N 1.242 121.690 120.400 0.078 0.000 2.219 73 D HA -0.002 4.639 4.640 0.002 0.000 0.205 73 D C 1.949 178.256 176.300 0.012 0.000 0.970 73 D CA 1.008 54.999 54.000 -0.015 0.000 0.851 73 D CB -0.476 40.203 40.800 -0.201 0.000 0.943 73 D HN 0.412 nan 8.370 nan 0.000 0.488 74 G N -0.195 108.666 108.800 0.101 0.000 2.511 74 G HA2 -0.087 3.873 3.960 0.002 0.000 0.217 74 G HA3 -0.087 3.873 3.960 0.002 0.000 0.217 74 G C 1.690 176.645 174.900 0.092 0.000 1.133 74 G CA -0.021 45.187 45.100 0.180 0.000 0.792 74 G HN 0.306 nan 8.290 nan 0.000 0.539 75 L N 0.317 121.543 121.223 0.004 0.000 2.313 75 L HA 0.125 4.466 4.340 0.002 0.000 0.214 75 L C 3.069 179.917 176.870 -0.038 0.000 1.119 75 L CA 0.678 55.454 54.840 -0.107 0.000 0.809 75 L CB -0.003 41.855 42.059 -0.335 0.000 0.933 75 L HN 0.309 nan 8.230 nan 0.000 0.449 76 A N -1.628 121.231 122.820 0.065 0.000 1.984 76 A HA -0.031 4.290 4.320 0.002 0.000 0.214 76 A C 1.294 178.871 177.584 -0.012 0.000 1.173 76 A CA 0.523 52.594 52.037 0.056 0.000 0.673 76 A CB -0.212 18.872 19.000 0.139 0.000 0.830 76 A HN 0.435 nan 8.150 nan 0.000 0.453 77 H N -0.157 118.894 119.070 -0.032 0.000 2.507 77 H HA 0.334 4.891 4.556 0.002 0.000 0.271 77 H C 0.447 175.757 175.328 -0.031 0.000 1.224 77 H CA -0.306 55.724 56.048 -0.031 0.000 1.000 77 H CB 0.177 29.920 29.762 -0.031 0.000 1.663 77 H HN 0.292 nan 8.280 nan 0.000 0.548 78 L N 0.274 121.518 121.223 0.034 0.000 2.362 78 L HA -0.141 4.200 4.340 0.002 0.000 0.219 78 L C 1.661 178.504 176.870 -0.045 0.000 1.134 78 L CA 0.599 55.430 54.840 -0.014 0.000 0.807 78 L CB -0.078 41.949 42.059 -0.052 0.000 0.927 78 L HN 0.331 nan 8.230 nan 0.000 0.447 79 D N 0.063 120.439 120.400 -0.039 0.000 2.149 79 D HA -0.161 4.480 4.640 0.002 0.000 0.198 79 D C 0.744 177.015 176.300 -0.049 0.000 0.990 79 D CA 1.181 55.149 54.000 -0.054 0.000 0.839 79 D CB -0.290 40.481 40.800 -0.048 0.000 0.948 79 D HN 0.260 nan 8.370 nan 0.000 0.460 80 N N -1.076 117.617 118.700 -0.011 0.000 2.600 80 N HA 0.170 4.911 4.740 0.002 0.000 0.272 80 N C -0.537 174.988 175.510 0.025 0.000 1.095 80 N CA -0.282 52.762 53.050 -0.010 0.000 0.993 80 N CB 1.207 39.691 38.487 -0.006 0.000 1.603 80 N HN -0.168 nan 8.380 nan 0.000 0.526 81 L N 2.609 123.840 121.223 0.013 0.000 2.701 81 L HA 0.330 4.671 4.340 0.002 0.000 0.238 81 L C 1.744 178.655 176.870 0.068 0.000 1.106 81 L CA 0.037 54.916 54.840 0.066 0.000 0.898 81 L CB 0.134 42.230 42.059 0.061 0.000 1.188 81 L HN 0.473 nan 8.230 nan 0.000 0.508 82 K N 0.707 121.101 120.400 -0.011 0.000 1.991 82 K HA -0.113 4.208 4.320 0.002 0.000 0.212 82 K C 2.048 178.655 176.600 0.012 0.000 1.049 82 K CA 1.707 57.958 56.287 -0.060 0.000 0.932 82 K CB -0.570 31.825 32.500 -0.174 0.000 0.717 82 K HN 0.327 nan 8.250 nan 0.000 0.441 83 G N 0.383 109.184 108.800 0.002 0.000 2.484 83 G HA2 -0.151 3.810 3.960 0.002 0.000 0.218 83 G HA3 -0.151 3.810 3.960 0.002 0.000 0.218 83 G C 1.282 176.158 174.900 -0.039 0.000 1.130 83 G CA 0.879 45.979 45.100 -0.000 0.000 0.784 83 G HN 0.262 nan 8.290 nan 0.000 0.543 84 T N -0.307 114.213 114.554 -0.057 0.000 3.055 84 T HA 0.095 4.446 4.350 0.002 0.000 0.265 84 T C 1.251 175.737 174.700 -0.357 0.000 1.111 84 T CA 0.420 62.391 62.100 -0.214 0.000 1.118 84 T CB -0.111 68.615 68.868 -0.237 0.000 0.909 84 T HN 0.268 nan 8.240 nan 0.000 0.501 85 F N 0.079 119.965 119.950 -0.107 0.000 2.772 85 F HA 0.545 5.073 4.527 0.002 0.000 0.316 85 F C 1.936 177.685 175.800 -0.086 0.000 1.114 85 F CA -0.734 57.197 58.000 -0.115 0.000 1.191 85 F CB 0.271 39.184 39.000 -0.146 0.000 1.065 85 F HN 0.066 nan 8.300 nan 0.000 0.534 86 A N -0.303 122.559 122.820 0.069 0.000 2.125 86 A HA -0.105 4.216 4.320 0.002 0.000 0.219 86 A C 2.090 179.673 177.584 -0.002 0.000 1.156 86 A CA 2.153 54.219 52.037 0.048 0.000 0.671 86 A CB -0.848 18.180 19.000 0.046 0.000 0.794 86 A HN 0.303 nan 8.150 nan 0.000 0.459 87 T N 0.504 115.039 114.554 -0.031 0.000 2.639 87 T HA -0.064 4.287 4.350 0.002 0.000 0.261 87 T C 1.552 176.236 174.700 -0.027 0.000 1.053 87 T CA 1.455 63.524 62.100 -0.052 0.000 1.158 87 T CB -0.375 68.434 68.868 -0.098 0.000 0.863 87 T HN 0.372 nan 8.240 nan 0.000 0.413 88 L N 1.190 122.434 121.223 0.034 0.000 2.610 88 L HA 0.162 4.503 4.340 0.002 0.000 0.232 88 L C 2.519 179.452 176.870 0.105 0.000 1.149 88 L CA 0.121 55.023 54.840 0.104 0.000 0.872 88 L CB -0.334 41.879 42.059 0.256 0.000 0.992 88 L HN 0.221 nan 8.230 nan 0.000 0.447 89 S N 0.032 115.739 115.700 0.010 0.000 2.362 89 S HA -0.117 4.354 4.470 0.002 0.000 0.221 89 S C 1.886 176.400 174.600 -0.143 0.000 1.032 89 S CA 1.000 59.150 58.200 -0.084 0.000 0.973 89 S CB 0.151 63.312 63.200 -0.065 0.000 0.849 89 S HN 0.454 nan 8.310 nan 0.000 0.465 90 E N 0.728 120.855 120.200 -0.121 0.000 2.152 90 E HA -0.045 4.306 4.350 0.002 0.000 0.192 90 E C 2.034 178.538 176.600 -0.160 0.000 0.983 90 E CA 0.544 56.855 56.400 -0.149 0.000 0.818 90 E CB -0.120 29.515 29.700 -0.108 0.000 0.758 90 E HN 0.363 nan 8.360 nan 0.000 0.467 91 L N 0.508 121.646 121.223 -0.143 0.000 1.994 91 L HA -0.227 4.114 4.340 0.002 0.000 0.208 91 L C 1.751 178.470 176.870 -0.252 0.000 1.071 91 L CA 2.114 56.834 54.840 -0.200 0.000 0.745 91 L CB -0.546 41.373 42.059 -0.233 0.000 0.892 91 L HN 0.255 nan 8.230 nan 0.000 0.431 92 H N -1.266 117.736 119.070 -0.114 0.000 2.333 92 H HA -0.092 4.465 4.556 0.002 0.000 0.302 92 H C 2.423 177.701 175.328 -0.084 0.000 1.075 92 H CA 1.950 57.967 56.048 -0.052 0.000 1.348 92 H CB -0.131 29.616 29.762 -0.025 0.000 1.393 92 H HN 0.412 nan 8.280 nan 0.000 0.509 93 C N 0.349 119.554 119.300 -0.158 0.000 2.762 93 C HA -0.081 4.380 4.460 0.002 0.000 0.288 93 C C 2.261 176.917 174.990 -0.558 0.000 1.272 93 C CA 0.920 59.636 59.018 -0.502 0.000 1.729 93 C CB -0.343 26.791 27.740 -1.010 0.000 2.135 93 C HN 0.609 nan 8.230 nan 0.000 0.482 94 D N 0.488 120.602 120.400 -0.476 0.000 2.194 94 D HA -0.045 4.596 4.640 0.002 0.000 0.204 94 D C 2.190 178.196 176.300 -0.490 0.000 0.964 94 D CA 0.985 54.693 54.000 -0.486 0.000 0.846 94 D CB -0.328 40.357 40.800 -0.192 0.000 0.962 94 D HN 0.562 nan 8.370 nan 0.000 0.490 95 K N -0.108 120.104 120.400 -0.314 0.000 2.067 95 K HA 0.151 4.472 4.320 0.002 0.000 0.203 95 K C 1.983 178.513 176.600 -0.116 0.000 1.048 95 K CA 0.472 56.660 56.287 -0.167 0.000 0.954 95 K CB 0.338 32.765 32.500 -0.121 0.000 0.737 95 K HN 0.075 nan 8.250 nan 0.000 0.444 96 L N -0.188 120.959 121.223 -0.128 0.000 2.556 96 L HA 0.116 4.457 4.340 0.002 0.000 0.226 96 L C -0.306 176.690 176.870 0.209 0.000 1.089 96 L CA -0.117 54.747 54.840 0.039 0.000 0.864 96 L CB -0.010 42.054 42.059 0.009 0.000 1.067 96 L HN 0.317 nan 8.230 nan 0.000 0.477 97 H N 0.456 119.641 119.070 0.192 0.000 2.604 97 H HA -0.109 4.448 4.556 0.002 0.000 0.324 97 H C -0.651 174.877 175.328 0.333 0.000 1.068 97 H CA 0.175 56.382 56.048 0.265 0.000 1.091 97 H CB -1.475 28.407 29.762 0.199 0.000 1.611 97 H HN -0.024 nan 8.280 nan 0.000 0.387 98 V N 1.807 121.930 119.914 0.349 0.000 2.370 98 V HA 0.054 4.175 4.120 0.002 0.000 0.283 98 V C 0.847 176.956 176.094 0.025 0.000 1.023 98 V CA -0.712 61.638 62.300 0.084 0.000 0.857 98 V CB 1.868 33.598 31.823 -0.154 0.000 0.985 98 V HN 0.457 nan 8.190 nan 0.000 0.443 99 D N 7.605 127.957 120.400 -0.081 0.000 2.487 99 D HA 0.087 4.728 4.640 0.002 0.000 0.243 99 D C -1.136 174.815 176.300 -0.582 0.000 1.154 99 D CA -0.926 52.920 54.000 -0.257 0.000 0.876 99 D CB 1.367 42.072 40.800 -0.160 0.000 1.161 99 D HN 0.284 nan 8.370 nan 0.000 0.478 100 P HA -0.198 nan 4.420 nan 0.000 0.220 100 P C 0.921 177.940 177.300 -0.469 0.000 1.144 100 P CA 0.899 63.606 63.100 -0.654 0.000 0.800 100 P CB 0.244 31.891 31.700 -0.089 0.000 0.772 101 E N 0.664 120.678 120.200 -0.311 0.000 2.268 101 E HA -0.153 4.198 4.350 0.002 0.000 0.195 101 E C 1.531 178.020 176.600 -0.185 0.000 0.995 101 E CA 1.196 57.493 56.400 -0.171 0.000 0.836 101 E CB -1.010 28.620 29.700 -0.116 0.000 0.763 101 E HN 0.298 nan 8.360 nan 0.000 0.491 102 N N -0.974 117.536 118.700 -0.318 0.000 2.270 102 N HA -0.073 4.668 4.740 0.002 0.000 0.181 102 N C 0.946 176.363 175.510 -0.154 0.000 1.016 102 N CA 1.055 53.962 53.050 -0.238 0.000 0.870 102 N CB -0.138 38.195 38.487 -0.256 0.000 0.979 102 N HN 0.147 nan 8.380 nan 0.000 0.431 103 F N 1.097 121.005 119.950 -0.070 0.000 2.186 103 F HA 0.042 4.570 4.527 0.002 0.000 0.299 103 F C 2.405 178.188 175.800 -0.028 0.000 1.090 103 F CA 0.584 58.535 58.000 -0.082 0.000 1.307 103 F CB -0.687 38.241 39.000 -0.121 0.000 1.019 103 F HN -0.001 nan 8.300 nan 0.000 0.489 104 R N 0.971 121.538 120.500 0.112 0.000 2.066 104 R HA -0.121 4.220 4.340 0.002 0.000 0.232 104 R C 2.165 178.481 176.300 0.027 0.000 1.131 104 R CA 1.275 57.417 56.100 0.071 0.000 0.955 104 R CB -0.549 29.772 30.300 0.035 0.000 0.851 104 R HN 0.316 nan 8.270 nan 0.000 0.432 105 L N 0.829 122.014 121.223 -0.063 0.000 2.017 105 L HA -0.224 4.117 4.340 0.002 0.000 0.208 105 L C 2.633 179.475 176.870 -0.047 0.000 1.073 105 L CA 0.949 55.682 54.840 -0.179 0.000 0.745 105 L CB -0.569 41.167 42.059 -0.538 0.000 0.894 105 L HN 0.257 nan 8.230 nan 0.000 0.432 106 L N 0.270 121.506 121.223 0.021 0.000 2.012 106 L HA -0.100 4.241 4.340 0.002 0.000 0.210 106 L C 2.382 179.347 176.870 0.158 0.000 1.073 106 L CA 2.164 57.074 54.840 0.116 0.000 0.748 106 L CB -1.079 41.080 42.059 0.167 0.000 0.891 106 L HN 0.154 nan 8.230 nan 0.000 0.431 107 G N -0.572 108.338 108.800 0.183 0.000 2.513 107 G HA2 -0.379 3.582 3.960 0.002 0.000 0.219 107 G HA3 -0.379 3.582 3.960 0.002 0.000 0.219 107 G C 1.370 176.319 174.900 0.082 0.000 1.160 107 G CA 1.318 46.513 45.100 0.158 0.000 0.767 107 G HN 0.640 nan 8.290 nan 0.000 0.571 108 N N 0.093 118.845 118.700 0.087 0.000 2.396 108 N HA -0.017 4.724 4.740 0.002 0.000 0.180 108 N C 2.315 177.875 175.510 0.082 0.000 1.028 108 N CA 0.860 53.962 53.050 0.088 0.000 0.893 108 N CB 0.067 38.611 38.487 0.095 0.000 0.967 108 N HN 0.375 nan 8.380 nan 0.000 0.440 109 V N -0.715 119.253 119.914 0.089 0.000 2.407 109 V HA -0.055 4.066 4.120 0.002 0.000 0.245 109 V C 2.048 178.148 176.094 0.011 0.000 1.041 109 V CA 0.871 63.213 62.300 0.070 0.000 1.040 109 V CB -0.773 31.116 31.823 0.109 0.000 0.671 109 V HN 0.137 nan 8.190 nan 0.000 0.455 110 L N 0.325 121.552 121.223 0.007 0.000 2.013 110 L HA -0.147 4.194 4.340 0.002 0.000 0.212 110 L C 2.568 179.375 176.870 -0.105 0.000 1.073 110 L CA 2.495 57.303 54.840 -0.054 0.000 0.753 110 L CB -0.473 41.497 42.059 -0.148 0.000 0.890 110 L HN 0.220 nan 8.230 nan 0.000 0.432 111 V N -1.336 118.538 119.914 -0.067 0.000 2.332 111 V HA -0.370 3.751 4.120 0.002 0.000 0.248 111 V C 2.561 178.556 176.094 -0.165 0.000 1.055 111 V CA 1.952 64.214 62.300 -0.064 0.000 1.038 111 V CB -0.667 31.231 31.823 0.125 0.000 0.651 111 V HN 0.666 nan 8.190 nan 0.000 0.450 112 C N -0.979 118.280 119.300 -0.068 0.000 2.422 112 C HA -0.080 4.381 4.460 0.002 0.000 0.279 112 C C 2.719 177.623 174.990 -0.143 0.000 1.305 112 C CA 0.730 59.704 59.018 -0.073 0.000 1.757 112 C CB -0.754 26.970 27.740 -0.027 0.000 1.962 112 C HN 0.447 nan 8.230 nan 0.000 0.499 113 V N 0.948 120.771 119.914 -0.151 0.000 2.283 113 V HA -0.180 3.941 4.120 0.002 0.000 0.243 113 V C 2.338 178.329 176.094 -0.171 0.000 1.039 113 V CA 1.811 64.028 62.300 -0.139 0.000 1.016 113 V CB -0.590 31.187 31.823 -0.076 0.000 0.650 113 V HN 0.518 nan 8.190 nan 0.000 0.449 114 L N 0.384 121.441 121.223 -0.277 0.000 1.990 114 L HA -0.239 4.102 4.340 0.002 0.000 0.213 114 L C 2.794 179.402 176.870 -0.437 0.000 1.072 114 L CA 1.981 56.628 54.840 -0.320 0.000 0.755 114 L CB -1.191 40.482 42.059 -0.644 0.000 0.889 114 L HN 0.378 nan 8.230 nan 0.000 0.432 115 A N -1.015 121.283 122.820 -0.870 0.000 1.948 115 A HA -0.298 4.023 4.320 0.002 0.000 0.220 115 A C 2.284 179.823 177.584 -0.075 0.000 1.177 115 A CA 1.961 53.766 52.037 -0.387 0.000 0.636 115 A CB -1.092 17.844 19.000 -0.107 0.000 0.815 115 A HN 0.565 nan 8.150 nan 0.000 0.449 116 H N -1.578 117.352 119.070 -0.234 0.000 2.321 116 H HA -0.165 4.392 4.556 0.002 0.000 0.300 116 H C 2.036 177.188 175.328 -0.294 0.000 1.087 116 H CA 2.239 58.127 56.048 -0.267 0.000 1.319 116 H CB 0.040 29.576 29.762 -0.377 0.000 1.379 116 H HN 0.771 nan 8.280 nan 0.000 0.501 117 H N -1.403 117.551 119.070 -0.193 0.000 2.370 117 H HA 0.005 4.563 4.556 0.002 0.000 0.304 117 H C 1.839 176.964 175.328 -0.337 0.000 1.055 117 H CA 0.891 56.733 56.048 -0.343 0.000 1.373 117 H CB 0.007 29.501 29.762 -0.447 0.000 1.423 117 H HN 0.225 nan 8.280 nan 0.000 0.533 118 F N 1.031 120.993 119.950 0.019 0.000 2.699 118 F HA -0.010 4.518 4.527 0.001 0.000 0.298 118 F C 2.064 177.907 175.800 0.072 0.000 1.154 118 F CA 0.356 58.385 58.000 0.048 0.000 1.457 118 F CB -0.402 38.651 39.000 0.088 0.000 1.106 118 F HN 0.299 nan 8.300 nan 0.000 0.585 119 G N 1.124 110.017 108.800 0.156 0.000 2.698 119 G HA2 -0.435 3.526 3.960 0.002 0.000 0.346 119 G HA3 -0.435 3.526 3.960 0.002 0.000 0.346 119 G C 1.335 176.329 174.900 0.156 0.000 1.287 119 G CA 0.767 45.929 45.100 0.103 0.000 0.990 119 G HN 0.219 nan 8.290 nan 0.000 0.545 120 K N 1.423 121.887 120.400 0.108 0.000 2.519 120 K HA -0.030 4.291 4.320 0.002 0.000 0.196 120 K C 2.085 178.752 176.600 0.112 0.000 1.041 120 K CA 1.396 57.740 56.287 0.095 0.000 0.954 120 K CB -0.063 32.473 32.500 0.061 0.000 0.774 120 K HN 0.773 nan 8.250 nan 0.000 0.480 121 E N -0.314 119.985 120.200 0.166 0.000 2.340 121 E HA -0.034 4.317 4.350 0.002 0.000 0.194 121 E C -0.158 176.550 176.600 0.180 0.000 0.996 121 E CA -0.213 56.284 56.400 0.161 0.000 0.869 121 E CB 0.181 30.002 29.700 0.202 0.000 0.835 121 E HN 0.090 nan 8.360 nan 0.000 0.493 122 F N 3.447 123.452 119.950 0.092 0.000 2.705 122 F HA 0.076 4.604 4.527 0.001 0.000 0.355 122 F C 0.344 176.172 175.800 0.046 0.000 1.172 122 F CA -0.035 57.998 58.000 0.057 0.000 1.332 122 F CB -0.688 38.373 39.000 0.102 0.000 1.621 122 F HN -0.177 nan 8.300 nan 0.000 0.605 123 T N 0.554 115.030 114.554 -0.130 0.000 2.795 123 T HA 0.111 4.462 4.350 0.002 0.000 0.314 123 T C -1.433 173.124 174.700 -0.238 0.000 1.069 123 T CA -1.233 60.794 62.100 -0.122 0.000 1.071 123 T CB 0.856 69.684 68.868 -0.066 0.000 0.988 123 T HN 0.127 nan 8.240 nan 0.000 0.543 124 P HA -0.054 nan 4.420 nan 0.000 0.216 124 P C -1.275 175.941 177.300 -0.139 0.000 1.153 124 P CA 1.375 64.399 63.100 -0.127 0.000 0.858 124 P CB -1.037 30.627 31.700 -0.059 0.000 0.789 125 P HA 0.014 nan 4.420 nan 0.000 0.231 125 P C 1.554 178.780 177.300 -0.123 0.000 1.168 125 P CA 0.663 63.705 63.100 -0.096 0.000 0.779 125 P CB -0.250 31.412 31.700 -0.063 0.000 0.844 126 V N 0.906 120.707 119.914 -0.188 0.000 2.358 126 V HA -0.235 3.886 4.120 0.002 0.000 0.246 126 V C 2.975 178.894 176.094 -0.292 0.000 1.047 126 V CA 2.070 64.250 62.300 -0.200 0.000 1.035 126 V CB -1.186 30.495 31.823 -0.237 0.000 0.658 126 V HN 0.182 nan 8.190 nan 0.000 0.452 127 Q N 0.283 119.709 119.800 -0.624 0.000 2.135 127 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 127 Q C 2.176 178.136 176.000 -0.067 0.000 0.981 127 Q CA 2.187 57.693 55.803 -0.494 0.000 0.856 127 Q CB -0.327 28.157 28.738 -0.424 0.000 0.902 127 Q HN 0.603 nan 8.270 nan 0.000 0.425 128 A N 0.858 123.627 122.820 -0.085 0.000 1.908 128 A HA -0.134 4.187 4.320 0.002 0.000 0.218 128 A C 2.311 179.887 177.584 -0.013 0.000 1.181 128 A CA 1.852 53.871 52.037 -0.029 0.000 0.627 128 A CB -1.060 17.915 19.000 -0.042 0.000 0.818 128 A HN 0.607 nan 8.150 nan 0.000 0.445 129 A N -1.676 121.122 122.820 -0.038 0.000 1.873 129 A HA -0.036 4.285 4.320 0.002 0.000 0.215 129 A C 2.029 179.544 177.584 -0.115 0.000 1.186 129 A CA 1.399 53.383 52.037 -0.088 0.000 0.616 129 A CB -0.837 18.079 19.000 -0.141 0.000 0.823 129 A HN 0.541 nan 8.150 nan 0.000 0.442 130 Y N 0.511 120.812 120.300 0.002 0.000 2.483 130 Y HA -0.174 4.377 4.550 0.002 0.000 0.291 130 Y C 2.655 178.586 175.900 0.050 0.000 1.143 130 Y CA 1.472 59.602 58.100 0.050 0.000 1.289 130 Y CB 0.024 38.593 38.460 0.183 0.000 0.983 130 Y HN 0.345 nan 8.280 nan 0.000 0.556 131 Q N -0.047 119.847 119.800 0.158 0.000 2.137 131 Q HA -0.112 4.229 4.340 0.002 0.000 0.198 131 Q C 1.988 178.030 176.000 0.071 0.000 0.960 131 Q CA 1.012 56.883 55.803 0.114 0.000 0.847 131 Q CB -0.133 28.658 28.738 0.088 0.000 0.915 131 Q HN 0.449 nan 8.270 nan 0.000 0.448 132 K N 0.133 120.554 120.400 0.035 0.000 2.217 132 K HA -0.031 4.290 4.320 0.002 0.000 0.202 132 K C 2.113 178.719 176.600 0.010 0.000 1.051 132 K CA 0.389 56.689 56.287 0.021 0.000 0.952 132 K CB 0.196 32.699 32.500 0.006 0.000 0.736 132 K HN -0.041 nan 8.250 nan 0.000 0.453 133 V N 0.763 120.669 119.914 -0.014 0.000 2.214 133 V HA -0.272 3.849 4.120 0.002 0.000 0.245 133 V C 2.201 178.327 176.094 0.053 0.000 1.047 133 V CA 1.730 64.018 62.300 -0.019 0.000 0.998 133 V CB -0.358 31.422 31.823 -0.073 0.000 0.633 133 V HN 0.083 nan 8.190 nan 0.000 0.446 134 V N -0.007 119.958 119.914 0.084 0.000 2.407 134 V HA -0.263 3.858 4.120 0.002 0.000 0.248 134 V C 2.645 178.804 176.094 0.109 0.000 1.055 134 V CA 1.927 64.307 62.300 0.132 0.000 1.049 134 V CB -1.018 30.866 31.823 0.102 0.000 0.662 134 V HN 0.588 nan 8.190 nan 0.000 0.455 135 A N 0.275 123.143 122.820 0.080 0.000 1.883 135 A HA -0.144 4.177 4.320 0.002 0.000 0.217 135 A C 2.379 179.996 177.584 0.055 0.000 1.186 135 A CA 2.116 54.195 52.037 0.070 0.000 0.624 135 A CB -1.119 17.918 19.000 0.062 0.000 0.822 135 A HN 0.545 nan 8.150 nan 0.000 0.444 136 G N -1.211 107.611 108.800 0.037 0.000 2.464 136 G HA2 0.085 4.046 3.960 0.002 0.000 0.217 136 G HA3 0.085 4.046 3.960 0.002 0.000 0.217 136 G C 1.427 176.303 174.900 -0.039 0.000 1.138 136 G CA 0.957 46.064 45.100 0.012 0.000 0.793 136 G HN 0.297 nan 8.290 nan 0.000 0.539 137 V N 1.671 121.551 119.914 -0.056 0.000 2.270 137 V HA -0.118 4.003 4.120 0.002 0.000 0.245 137 V C 3.319 179.236 176.094 -0.294 0.000 1.043 137 V CA 1.982 64.137 62.300 -0.243 0.000 1.014 137 V CB -0.871 30.869 31.823 -0.139 0.000 0.645 137 V HN 0.421 nan 8.190 nan 0.000 0.447 138 A N -0.224 122.540 122.820 -0.093 0.000 1.978 138 A HA -0.280 4.041 4.320 0.002 0.000 0.220 138 A C 2.114 179.708 177.584 0.016 0.000 1.170 138 A CA 2.162 54.191 52.037 -0.014 0.000 0.636 138 A CB -0.803 18.270 19.000 0.122 0.000 0.810 138 A HN 0.660 nan 8.150 nan 0.000 0.448 139 N N -0.116 118.597 118.700 0.021 0.000 2.106 139 N HA -0.124 4.617 4.740 0.002 0.000 0.188 139 N C 2.077 177.603 175.510 0.027 0.000 1.029 139 N CA 1.213 54.320 53.050 0.095 0.000 0.848 139 N CB -0.206 38.344 38.487 0.105 0.000 1.007 139 N HN 0.467 nan 8.380 nan 0.000 0.423 140 A N 1.865 124.625 122.820 -0.100 0.000 1.908 140 A HA -0.114 4.207 4.320 0.002 0.000 0.218 140 A C 2.066 179.549 177.584 -0.168 0.000 1.181 140 A CA 0.976 52.947 52.037 -0.110 0.000 0.627 140 A CB -0.594 18.317 19.000 -0.147 0.000 0.818 140 A HN 0.187 nan 8.150 nan 0.000 0.445 141 L N -1.096 119.877 121.223 -0.416 0.000 2.187 141 L HA -0.141 4.200 4.340 0.002 0.000 0.213 141 L C 2.469 179.121 176.870 -0.363 0.000 1.100 141 L CA 1.942 56.415 54.840 -0.612 0.000 0.765 141 L CB -1.406 39.821 42.059 -1.385 0.000 0.904 141 L HN 0.483 nan 8.230 nan 0.000 0.437 142 A N -2.540 120.219 122.820 -0.102 0.000 2.387 142 A HA -0.036 4.285 4.320 0.002 0.000 0.234 142 A C 1.818 179.188 177.584 -0.357 0.000 1.253 142 A CA -0.040 52.046 52.037 0.082 0.000 0.894 142 A CB -0.597 18.597 19.000 0.324 0.000 0.963 142 A HN 0.416 nan 8.150 nan 0.000 0.508 143 H N 0.554 119.402 119.070 -0.369 0.000 2.423 143 H HA 0.047 4.604 4.556 0.001 0.000 0.297 143 H C 1.726 176.928 175.328 -0.209 0.000 1.075 143 H CA 1.646 57.503 56.048 -0.319 0.000 1.342 143 H CB 0.209 29.947 29.762 -0.040 0.000 1.395 143 H HN 0.181 nan 8.280 nan 0.000 0.530 144 K N -0.120 120.069 120.400 -0.352 0.000 2.362 144 K HA -0.107 4.213 4.320 0.002 0.000 0.200 144 K C 1.195 177.621 176.600 -0.290 0.000 1.046 144 K CA 0.640 56.710 56.287 -0.361 0.000 0.952 144 K CB -0.140 32.166 32.500 -0.325 0.000 0.753 144 K HN 0.443 nan 8.250 nan 0.000 0.466 145 Y N -0.005 120.197 120.300 -0.163 0.000 2.395 145 Y HA -0.025 4.526 4.550 0.002 0.000 0.293 145 Y C 1.194 177.102 175.900 0.013 0.000 1.123 145 Y CA 0.293 58.355 58.100 -0.063 0.000 1.227 145 Y CB -0.415 38.028 38.460 -0.028 0.000 1.012 145 Y HN 0.172 nan 8.280 nan 0.000 0.552 146 H N 0.000 119.145 119.070 0.125 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.103 56.048 0.093 0.000 1.023 146 H CB 0.000 29.860 29.762 0.163 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496