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 3i7u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKEFSAGGV LFKDGEVLLI KTPSNVWSFP KGNIEPGEKP EETAVREVWE DATA SEQUENCE ETGVKGEILD YIGEIHYWYT LKGERIFKTV KYYLMKYKEG EPRPSWEVKD DATA SEQUENCE AKFFPIKEAK KLLKYKGDKE IFEKALKLKE KFK 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 K N 4.450 124.837 120.400 -0.022 0.000 2.379 2 K HA 0.360 4.680 4.320 0.000 0.000 0.284 2 K C -1.402 175.153 176.600 -0.075 0.000 1.044 2 K CA 0.549 56.801 56.287 -0.058 0.000 0.974 2 K CB 0.638 33.102 32.500 -0.059 0.000 0.962 2 K HN 0.567 nan 8.250 nan 0.000 0.474 3 K N 3.992 124.314 120.400 -0.131 0.000 2.463 3 K HA 0.276 4.596 4.320 0.000 0.000 0.255 3 K C -1.035 175.422 176.600 -0.237 0.000 0.942 3 K CA -0.576 55.616 56.287 -0.159 0.000 0.814 3 K CB 1.978 34.297 32.500 -0.302 0.000 1.122 3 K HN 0.521 nan 8.250 nan 0.000 0.425 4 E N 3.254 123.398 120.200 -0.092 0.000 2.102 4 E HA 0.267 4.617 4.350 0.000 0.000 0.263 4 E C -1.063 175.653 176.600 0.194 0.000 0.894 4 E CA -0.650 55.736 56.400 -0.025 0.000 0.746 4 E CB 0.805 30.503 29.700 -0.002 0.000 1.129 4 E HN 0.231 nan 8.360 nan 0.000 0.416 5 F N 1.494 121.344 119.950 -0.166 0.000 2.411 5 F HA 0.366 4.893 4.527 0.000 0.000 0.352 5 F C 0.549 176.278 175.800 -0.118 0.000 1.123 5 F CA -1.085 56.815 58.000 -0.168 0.000 1.044 5 F CB 1.457 40.386 39.000 -0.118 0.000 1.135 5 F HN 0.184 nan 8.300 nan 0.000 0.461 6 S N 1.317 117.029 115.700 0.021 0.000 2.715 6 S HA 0.965 5.436 4.470 0.000 0.000 0.307 6 S C -0.793 173.767 174.600 -0.067 0.000 1.119 6 S CA -0.767 57.423 58.200 -0.017 0.000 0.937 6 S CB 2.303 65.480 63.200 -0.038 0.000 1.150 6 S HN 0.693 nan 8.310 nan 0.000 0.521 7 A N 0.138 122.923 122.820 -0.059 0.000 2.486 7 A HA 0.892 5.212 4.320 0.000 0.000 0.300 7 A C -0.281 177.253 177.584 -0.084 0.000 1.048 7 A CA -0.437 51.561 52.037 -0.064 0.000 0.696 7 A CB 1.519 20.580 19.000 0.101 0.000 1.278 7 A HN 1.030 nan 8.150 nan 0.000 0.405 8 G N -0.578 108.110 108.800 -0.186 0.000 2.766 8 G HA2 0.785 4.745 3.960 0.000 0.000 0.288 8 G HA3 0.785 4.745 3.960 0.000 0.000 0.288 8 G C -0.394 174.624 174.900 0.197 0.000 1.408 8 G CA -0.203 44.898 45.100 0.003 0.000 0.852 8 G HN 1.479 nan 8.290 nan 0.000 0.487 9 G N -1.544 107.409 108.800 0.255 0.000 2.571 9 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 9 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 9 G C -1.441 173.517 174.900 0.096 0.000 1.314 9 G CA -0.467 44.761 45.100 0.213 0.000 0.975 9 G HN 0.899 nan 8.290 nan 0.000 0.485 10 V N 2.725 122.623 119.914 -0.028 0.000 2.284 10 V HA 0.355 4.475 4.120 0.000 0.000 0.274 10 V C 0.033 176.090 176.094 -0.062 0.000 1.023 10 V CA -0.544 61.617 62.300 -0.231 0.000 0.808 10 V CB 0.797 32.381 31.823 -0.398 0.000 1.035 10 V HN 0.655 nan 8.190 nan 0.000 0.445 11 L N 4.868 126.066 121.223 -0.041 0.000 2.307 11 L HA 0.692 5.032 4.340 0.000 0.000 0.282 11 L C -1.095 175.773 176.870 -0.004 0.000 1.051 11 L CA -0.164 54.724 54.840 0.079 0.000 0.804 11 L CB 1.228 43.393 42.059 0.177 0.000 1.197 11 L HN 0.406 nan 8.230 nan 0.000 0.431 12 F N 4.102 124.220 119.950 0.279 0.000 2.522 12 F HA 0.534 5.061 4.527 0.000 0.000 0.324 12 F C -0.109 175.818 175.800 0.212 0.000 1.077 12 F CA -0.639 57.520 58.000 0.265 0.000 0.944 12 F CB 1.735 40.836 39.000 0.167 0.000 1.175 12 F HN 0.286 nan 8.300 nan 0.000 0.468 13 K N 2.796 123.348 120.400 0.253 0.000 2.668 13 K HA 0.174 4.494 4.320 0.000 0.000 0.246 13 K C -1.413 175.123 176.600 -0.107 0.000 0.976 13 K CA -0.448 55.794 56.287 -0.075 0.000 0.902 13 K CB 0.736 32.813 32.500 -0.704 0.000 1.172 13 K HN 0.731 nan 8.250 nan 0.000 0.452 14 D N 3.599 123.992 120.400 -0.011 0.000 2.735 14 D HA -0.194 4.446 4.640 0.000 0.000 0.235 14 D C 0.672 176.985 176.300 0.021 0.000 1.175 14 D CA 1.853 55.843 54.000 -0.016 0.000 0.683 14 D CB -1.027 39.726 40.800 -0.079 0.000 1.008 14 D HN 1.129 nan 8.370 nan 0.000 0.416 15 G N -0.073 108.785 108.800 0.096 0.000 2.184 15 G HA2 -0.336 3.625 3.960 0.000 0.000 0.264 15 G HA3 -0.336 3.625 3.960 0.000 0.000 0.264 15 G C 0.124 175.168 174.900 0.240 0.000 0.975 15 G CA 0.765 45.947 45.100 0.136 0.000 0.642 15 G HN 0.546 nan 8.290 nan 0.000 0.536 16 E N -1.039 119.316 120.200 0.257 0.000 2.244 16 E HA 0.663 5.013 4.350 0.000 0.000 0.266 16 E C -0.802 176.039 176.600 0.401 0.000 0.914 16 E CA -0.848 55.722 56.400 0.283 0.000 0.794 16 E CB 3.001 32.765 29.700 0.108 0.000 1.210 16 E HN 0.259 nan 8.360 nan 0.000 0.414 17 V N 2.702 122.799 119.914 0.306 0.000 2.628 17 V HA 0.338 4.458 4.120 0.000 0.000 0.306 17 V C -1.196 174.942 176.094 0.073 0.000 1.045 17 V CA -0.869 61.438 62.300 0.010 0.000 0.905 17 V CB 1.749 33.472 31.823 -0.167 0.000 0.997 17 V HN 0.477 nan 8.190 nan 0.000 0.436 18 L N 7.352 128.511 121.223 -0.106 0.000 2.290 18 L HA 0.576 4.916 4.340 0.000 0.000 0.284 18 L C -0.795 176.009 176.870 -0.110 0.000 1.078 18 L CA 0.579 55.172 54.840 -0.413 0.000 0.815 18 L CB 0.401 42.140 42.059 -0.533 0.000 1.162 18 L HN 0.609 nan 8.230 nan 0.000 0.435 19 L N 5.615 126.798 121.223 -0.067 0.000 2.333 19 L HA 0.639 4.979 4.340 0.000 0.000 0.263 19 L C -0.807 176.234 176.870 0.285 0.000 1.014 19 L CA -1.080 53.839 54.840 0.132 0.000 0.820 19 L CB 2.082 44.280 42.059 0.232 0.000 1.352 19 L HN 0.590 nan 8.230 nan 0.000 0.421 20 I N -1.065 119.652 120.570 0.245 0.000 2.740 20 I HA 0.544 4.714 4.170 0.000 0.000 0.303 20 I C -0.614 175.404 176.117 -0.167 0.000 1.044 20 I CA -0.882 60.467 61.300 0.081 0.000 1.064 20 I CB 1.649 39.646 38.000 -0.004 0.000 1.249 20 I HN 0.413 nan 8.210 nan 0.000 0.433 21 K N 2.792 122.834 120.400 -0.598 0.000 2.240 21 K HA 0.515 4.835 4.320 0.000 0.000 0.271 21 K C -0.112 176.228 176.600 -0.432 0.000 1.018 21 K CA -0.367 55.372 56.287 -0.914 0.000 0.874 21 K CB 0.869 32.542 32.500 -1.378 0.000 1.098 21 K HN 0.983 nan 8.250 nan 0.000 0.458 22 T N 1.145 115.519 114.554 -0.300 0.000 2.788 22 T HA 0.232 4.582 4.350 0.000 0.000 0.287 22 T C -1.831 172.780 174.700 -0.148 0.000 1.007 22 T CA -1.539 60.468 62.100 -0.155 0.000 1.005 22 T CB 0.922 69.754 68.868 -0.060 0.000 1.012 22 T HN 0.359 nan 8.240 nan 0.000 0.530 23 P HA 0.024 nan 4.420 nan 0.000 0.223 23 P C 1.147 178.406 177.300 -0.068 0.000 1.144 23 P CA 0.709 63.766 63.100 -0.071 0.000 0.783 23 P CB -0.021 31.654 31.700 -0.042 0.000 0.771 24 S N -1.179 114.484 115.700 -0.062 0.000 2.593 24 S HA 0.047 4.517 4.470 0.000 0.000 0.217 24 S C 0.551 175.100 174.600 -0.085 0.000 0.966 24 S CA 0.010 58.182 58.200 -0.047 0.000 0.914 24 S CB -0.720 62.481 63.200 0.002 0.000 0.776 24 S HN 0.178 nan 8.310 nan 0.000 0.523 25 N N -0.036 118.578 118.700 -0.144 0.000 2.878 25 N HA -0.130 4.610 4.740 0.000 0.000 0.247 25 N C -0.507 174.850 175.510 -0.255 0.000 1.021 25 N CA 0.500 53.427 53.050 -0.205 0.000 0.873 25 N CB -1.531 36.880 38.487 -0.126 0.000 1.128 25 N HN 0.259 nan 8.380 nan 0.000 0.571 26 V N 0.806 120.587 119.914 -0.221 0.000 2.509 26 V HA 0.294 4.414 4.120 0.000 0.000 0.284 26 V C 0.525 176.469 176.094 -0.251 0.000 1.047 26 V CA -0.574 61.599 62.300 -0.213 0.000 0.952 26 V CB 0.742 32.434 31.823 -0.217 0.000 0.988 26 V HN 0.107 nan 8.190 nan 0.000 0.469 27 W N 3.270 124.450 121.300 -0.201 0.000 2.287 27 W HA 0.590 5.250 4.660 0.000 0.000 0.313 27 W C 0.744 177.098 176.519 -0.274 0.000 1.267 27 W CA 0.574 57.796 57.345 -0.205 0.000 1.201 27 W CB 1.250 30.558 29.460 -0.253 0.000 1.196 27 W HN 0.634 nan 8.180 nan 0.000 0.536 28 S N 1.800 117.479 115.700 -0.036 0.000 2.790 28 S HA 0.663 5.133 4.470 0.000 0.000 0.292 28 S C -1.512 172.936 174.600 -0.254 0.000 1.197 28 S CA -0.807 57.266 58.200 -0.211 0.000 0.851 28 S CB 0.130 63.355 63.200 0.040 0.000 1.217 28 S HN 0.104 nan 8.310 nan 0.000 0.526 29 F N 1.873 121.881 119.950 0.096 0.000 2.397 29 F HA 0.542 5.069 4.527 0.000 0.000 0.331 29 F C -2.139 173.747 175.800 0.145 0.000 1.090 29 F CA -1.986 56.078 58.000 0.107 0.000 1.065 29 F CB 0.320 39.404 39.000 0.140 0.000 1.184 29 F HN 0.264 nan 8.300 nan 0.000 0.499 30 P HA 0.233 nan 4.420 nan 0.000 0.271 30 P C -1.227 176.203 177.300 0.216 0.000 1.216 30 P CA -0.342 62.876 63.100 0.196 0.000 0.771 30 P CB 0.549 32.334 31.700 0.141 0.000 0.864 31 K N 1.100 121.590 120.400 0.150 0.000 2.579 31 K HA 0.888 5.209 4.320 0.000 0.000 0.284 31 K C -1.154 175.482 176.600 0.061 0.000 0.990 31 K CA -1.134 55.212 56.287 0.099 0.000 0.880 31 K CB 1.663 34.224 32.500 0.102 0.000 1.488 31 K HN 0.506 nan 8.250 nan 0.000 0.425 32 G N 0.338 109.159 108.800 0.034 0.000 2.576 32 G HA2 0.248 4.208 3.960 0.000 0.000 0.290 32 G HA3 0.248 4.208 3.960 0.000 0.000 0.290 32 G C -1.849 173.064 174.900 0.021 0.000 1.442 32 G CA -1.016 44.102 45.100 0.030 0.000 0.792 32 G HN 0.670 nan 8.290 nan 0.000 0.491 33 N N -0.517 118.196 118.700 0.021 0.000 2.458 33 N HA 0.145 4.885 4.740 0.000 0.000 0.258 33 N C 0.303 175.828 175.510 0.026 0.000 1.219 33 N CA 0.027 53.090 53.050 0.021 0.000 0.902 33 N CB 0.289 38.785 38.487 0.014 0.000 1.076 33 N HN 0.366 nan 8.380 nan 0.000 0.455 34 I N 3.066 123.657 120.570 0.036 0.000 2.347 34 I HA 0.063 4.234 4.170 0.000 0.000 0.294 34 I C 0.513 176.642 176.117 0.020 0.000 1.090 34 I CA -0.424 60.899 61.300 0.038 0.000 1.314 34 I CB 0.337 38.377 38.000 0.067 0.000 1.423 34 I HN 0.430 nan 8.210 nan 0.000 0.503 35 E N 7.947 128.155 120.200 0.013 0.000 2.404 35 E HA 0.180 4.530 4.350 0.000 0.000 0.261 35 E C -2.167 174.432 176.600 -0.002 0.000 1.074 35 E CA -1.915 54.486 56.400 0.003 0.000 0.917 35 E CB 0.097 29.801 29.700 0.006 0.000 0.965 35 E HN 0.261 nan 8.360 nan 0.000 0.433 36 P HA 0.033 nan 4.420 nan 0.000 0.263 36 P C 0.580 177.875 177.300 -0.009 0.000 1.195 36 P CA 0.991 64.082 63.100 -0.015 0.000 0.762 36 P CB 0.373 32.061 31.700 -0.021 0.000 0.799 37 G N 1.745 110.541 108.800 -0.007 0.000 2.176 37 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 37 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 37 G C 0.065 174.961 174.900 -0.007 0.000 0.979 37 G CA -0.217 44.879 45.100 -0.007 0.000 0.641 37 G HN 0.592 nan 8.290 nan 0.000 0.530 38 E N 0.731 120.928 120.200 -0.004 0.000 2.175 38 E HA 0.524 4.874 4.350 0.000 0.000 0.278 38 E C 0.314 176.909 176.600 -0.009 0.000 0.969 38 E CA -0.807 55.589 56.400 -0.008 0.000 0.796 38 E CB 0.643 30.342 29.700 -0.002 0.000 1.104 38 E HN 0.307 nan 8.360 nan 0.000 0.395 39 K N 4.416 124.800 120.400 -0.026 0.000 2.237 39 K HA 0.117 4.437 4.320 0.000 0.000 0.270 39 K C -1.908 174.665 176.600 -0.045 0.000 1.015 39 K CA -1.523 54.743 56.287 -0.036 0.000 0.949 39 K CB 0.703 33.166 32.500 -0.061 0.000 0.976 39 K HN 0.305 nan 8.250 nan 0.000 0.472 40 P HA -0.208 nan 4.420 nan 0.000 0.216 40 P C 0.289 177.504 177.300 -0.142 0.000 1.150 40 P CA 1.374 64.490 63.100 0.026 0.000 0.843 40 P CB 0.267 32.069 31.700 0.170 0.000 0.787 41 E N -0.055 119.899 120.200 -0.410 0.000 2.110 41 E HA -0.194 4.156 4.350 0.000 0.000 0.193 41 E C 1.863 178.281 176.600 -0.303 0.000 0.988 41 E CA 1.257 57.250 56.400 -0.680 0.000 0.804 41 E CB -0.895 28.462 29.700 -0.570 0.000 0.745 41 E HN 0.467 nan 8.360 nan 0.000 0.458 42 E N 0.084 120.180 120.200 -0.173 0.000 2.106 42 E HA -0.106 4.244 4.350 0.000 0.000 0.192 42 E C 1.925 178.496 176.600 -0.048 0.000 0.984 42 E CA 1.414 57.757 56.400 -0.094 0.000 0.806 42 E CB -0.163 29.497 29.700 -0.066 0.000 0.750 42 E HN 0.194 nan 8.360 nan 0.000 0.458 43 T N 1.215 115.747 114.554 -0.036 0.000 2.708 43 T HA -0.149 4.201 4.350 0.000 0.000 0.266 43 T C 2.088 176.805 174.700 0.029 0.000 1.037 43 T CA 1.245 63.351 62.100 0.009 0.000 1.146 43 T CB -0.262 68.619 68.868 0.022 0.000 0.865 43 T HN 0.262 nan 8.240 nan 0.000 0.435 44 A N 1.098 123.929 122.820 0.019 0.000 1.883 44 A HA -0.087 4.233 4.320 0.000 0.000 0.217 44 A C 2.604 180.230 177.584 0.071 0.000 1.186 44 A CA 1.624 53.704 52.037 0.072 0.000 0.624 44 A CB -1.149 17.928 19.000 0.129 0.000 0.822 44 A HN 0.344 nan 8.150 nan 0.000 0.444 45 V N 0.029 119.956 119.914 0.022 0.000 2.343 45 V HA -0.265 3.855 4.120 0.000 0.000 0.247 45 V C 2.676 178.836 176.094 0.111 0.000 1.051 45 V CA 2.364 64.691 62.300 0.045 0.000 1.036 45 V CB -0.832 30.978 31.823 -0.021 0.000 0.654 45 V HN 0.686 nan 8.190 nan 0.000 0.451 46 R N -0.110 120.446 120.500 0.095 0.000 2.073 46 R HA -0.170 4.170 4.340 0.000 0.000 0.234 46 R C 2.348 178.766 176.300 0.196 0.000 1.134 46 R CA 1.661 57.860 56.100 0.165 0.000 0.952 46 R CB -0.200 30.164 30.300 0.106 0.000 0.850 46 R HN 0.455 nan 8.270 nan 0.000 0.433 47 E N 0.151 120.428 120.200 0.128 0.000 2.110 47 E HA -0.137 4.213 4.350 0.000 0.000 0.193 47 E C 2.069 178.737 176.600 0.112 0.000 0.988 47 E CA 1.202 57.664 56.400 0.104 0.000 0.804 47 E CB -0.127 29.623 29.700 0.084 0.000 0.745 47 E HN 0.225 nan 8.360 nan 0.000 0.458 48 V N 1.161 121.161 119.914 0.144 0.000 2.343 48 V HA -0.217 3.903 4.120 0.000 0.000 0.247 48 V C 2.135 178.329 176.094 0.166 0.000 1.051 48 V CA 1.745 64.131 62.300 0.143 0.000 1.036 48 V CB -0.653 31.266 31.823 0.161 0.000 0.654 48 V HN 0.463 nan 8.190 nan 0.000 0.451 49 W N 1.287 122.601 121.300 0.023 0.000 2.354 49 W HA -0.197 4.463 4.660 0.000 0.000 0.315 49 W C 2.271 178.797 176.519 0.012 0.000 1.206 49 W CA 2.022 59.376 57.345 0.016 0.000 1.290 49 W CB -0.108 29.356 29.460 0.008 0.000 1.152 49 W HN 0.331 nan 8.180 nan 0.000 0.489 50 E N 0.100 120.234 120.200 -0.110 0.000 2.077 50 E HA -0.234 4.116 4.350 0.000 0.000 0.193 50 E C 1.983 178.461 176.600 -0.205 0.000 0.989 50 E CA 1.659 57.921 56.400 -0.230 0.000 0.800 50 E CB -0.308 29.373 29.700 -0.031 0.000 0.746 50 E HN 0.451 nan 8.360 nan 0.000 0.452 51 E N -0.581 119.557 120.200 -0.104 0.000 2.299 51 E HA -0.069 4.281 4.350 0.000 0.000 0.193 51 E C 1.821 178.348 176.600 -0.122 0.000 0.998 51 E CA 1.437 57.784 56.400 -0.089 0.000 0.851 51 E CB 0.319 30.004 29.700 -0.026 0.000 0.795 51 E HN 0.297 nan 8.360 nan 0.000 0.492 52 T N -4.486 109.989 114.554 -0.133 0.000 2.958 52 T HA 0.298 4.648 4.350 0.000 0.000 0.256 52 T C 1.516 176.114 174.700 -0.170 0.000 0.983 52 T CA 0.484 62.508 62.100 -0.128 0.000 0.924 52 T CB 0.988 69.810 68.868 -0.077 0.000 1.136 52 T HN 0.188 nan 8.240 nan 0.000 0.506 53 G N 1.120 109.732 108.800 -0.314 0.000 2.159 53 G HA2 -0.211 3.749 3.960 0.000 0.000 0.256 53 G HA3 -0.211 3.749 3.960 0.000 0.000 0.256 53 G C 0.001 174.887 174.900 -0.023 0.000 0.977 53 G CA 0.087 44.901 45.100 -0.476 0.000 0.652 53 G HN 0.800 nan 8.290 nan 0.000 0.531 54 V N 0.562 120.580 119.914 0.173 0.000 2.427 54 V HA 0.618 4.738 4.120 0.000 0.000 0.286 54 V C 0.430 176.796 176.094 0.454 0.000 1.034 54 V CA -0.796 61.718 62.300 0.357 0.000 0.893 54 V CB 1.730 33.742 31.823 0.314 0.000 0.982 54 V HN 0.313 nan 8.190 nan 0.000 0.452 55 K N 3.402 124.002 120.400 0.333 0.000 2.211 55 K HA 0.687 5.007 4.320 0.000 0.000 0.275 55 K C 0.006 176.618 176.600 0.020 0.000 1.024 55 K CA 0.042 56.404 56.287 0.126 0.000 0.887 55 K CB 1.213 33.641 32.500 -0.119 0.000 1.084 55 K HN 0.858 nan 8.250 nan 0.000 0.463 56 G N 2.290 111.118 108.800 0.047 0.000 2.533 56 G HA2 0.404 4.364 3.960 0.000 0.000 0.304 56 G HA3 0.404 4.364 3.960 0.000 0.000 0.304 56 G C -1.438 173.463 174.900 0.002 0.000 1.263 56 G CA -0.586 44.541 45.100 0.046 0.000 0.964 56 G HN 0.604 nan 8.290 nan 0.000 0.479 57 E N 0.910 121.112 120.200 0.004 0.000 2.171 57 E HA 0.400 4.750 4.350 0.000 0.000 0.271 57 E C -0.391 176.207 176.600 -0.003 0.000 0.916 57 E CA -0.691 55.699 56.400 -0.016 0.000 0.774 57 E CB 1.422 31.107 29.700 -0.025 0.000 1.128 57 E HN 0.327 nan 8.360 nan 0.000 0.403 58 I N 6.048 126.610 120.570 -0.012 0.000 2.471 58 I HA -0.025 4.145 4.170 0.000 0.000 0.286 58 I C 1.003 177.109 176.117 -0.020 0.000 1.079 58 I CA 0.118 61.421 61.300 0.006 0.000 1.398 58 I CB 0.762 38.751 38.000 -0.018 0.000 1.403 58 I HN 0.698 nan 8.210 nan 0.000 0.530 59 L N 4.552 125.726 121.223 -0.082 0.000 2.316 59 L HA 0.290 4.630 4.340 0.000 0.000 0.207 59 L C 0.572 177.409 176.870 -0.054 0.000 1.070 59 L CA 0.648 55.322 54.840 -0.278 0.000 0.820 59 L CB 0.086 41.614 42.059 -0.884 0.000 0.992 59 L HN 0.657 nan 8.230 nan 0.000 0.466 60 D N -2.625 117.819 120.400 0.073 0.000 2.725 60 D HA 0.100 4.740 4.640 0.000 0.000 0.292 60 D C -1.883 174.620 176.300 0.337 0.000 1.288 60 D CA -0.519 53.632 54.000 0.251 0.000 0.784 60 D CB 1.858 42.848 40.800 0.317 0.000 1.308 60 D HN -0.245 nan 8.370 nan 0.000 0.429 61 Y N 2.065 122.478 120.300 0.188 0.000 2.350 61 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 61 Y C 0.844 176.718 175.900 -0.042 0.000 1.006 61 Y CA -0.140 57.970 58.100 0.017 0.000 1.166 61 Y CB 0.380 38.862 38.460 0.036 0.000 1.168 61 Y HN 0.389 nan 8.280 nan 0.000 0.502 62 I N 4.242 124.489 120.570 -0.539 0.000 2.206 62 I HA 0.179 4.350 4.170 0.000 0.000 0.239 62 I C 1.352 177.036 176.117 -0.722 0.000 1.078 62 I CA 1.228 62.254 61.300 -0.457 0.000 1.367 62 I CB -0.306 37.551 38.000 -0.238 0.000 1.078 62 I HN 0.792 nan 8.210 nan 0.000 0.413 63 G N -0.169 108.034 108.800 -0.995 0.000 2.325 63 G HA2 0.288 4.248 3.960 0.000 0.000 0.295 63 G HA3 0.288 4.248 3.960 0.000 0.000 0.295 63 G C -1.838 172.896 174.900 -0.278 0.000 1.274 63 G CA -0.557 44.125 45.100 -0.697 0.000 0.857 63 G HN 0.109 nan 8.290 nan 0.000 0.499 64 E N -0.882 119.298 120.200 -0.032 0.000 2.340 64 E HA 0.649 4.999 4.350 0.000 0.000 0.273 64 E C -0.901 175.738 176.600 0.066 0.000 0.891 64 E CA -0.979 55.479 56.400 0.096 0.000 0.757 64 E CB 2.257 32.053 29.700 0.160 0.000 1.231 64 E HN 0.794 nan 8.360 nan 0.000 0.439 65 I N -0.138 120.535 120.570 0.171 0.000 2.689 65 I HA 0.586 4.756 4.170 0.000 0.000 0.299 65 I C -1.054 175.240 176.117 0.294 0.000 1.059 65 I CA -0.861 60.547 61.300 0.180 0.000 1.055 65 I CB 2.057 40.233 38.000 0.292 0.000 1.243 65 I HN 0.527 nan 8.210 nan 0.000 0.425 66 H N 3.891 123.017 119.070 0.093 0.000 2.572 66 H HA 0.705 5.261 4.556 0.000 0.000 0.359 66 H C -1.583 173.845 175.328 0.167 0.000 1.134 66 H CA -0.765 55.240 56.048 -0.072 0.000 1.187 66 H CB 2.349 32.152 29.762 0.069 0.000 1.597 66 H HN 0.732 nan 8.280 nan 0.000 0.524 67 Y N -0.965 119.351 120.300 0.027 0.000 2.604 67 Y HA 0.408 4.958 4.550 0.000 0.000 0.331 67 Y C -2.177 173.805 175.900 0.136 0.000 1.158 67 Y CA -1.571 56.635 58.100 0.177 0.000 1.056 67 Y CB 0.773 39.317 38.460 0.139 0.000 1.330 67 Y HN 0.486 nan 8.280 nan 0.000 0.457 68 W N 1.942 123.460 121.300 0.364 0.000 2.736 68 W HA 0.748 5.408 4.660 0.000 0.000 0.355 68 W C -1.011 175.742 176.519 0.390 0.000 1.102 68 W CA -0.917 56.610 57.345 0.304 0.000 1.164 68 W CB 1.617 31.221 29.460 0.241 0.000 1.422 68 W HN 0.664 nan 8.180 nan 0.000 0.572 69 Y N -2.016 118.526 120.300 0.404 0.000 2.624 69 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 69 Y C -0.959 175.075 175.900 0.224 0.000 1.155 69 Y CA -1.487 56.771 58.100 0.264 0.000 1.046 69 Y CB 0.990 39.572 38.460 0.203 0.000 1.316 69 Y HN 0.208 nan 8.280 nan 0.000 0.457 70 T N 3.970 118.661 114.554 0.228 0.000 2.794 70 T HA 0.613 4.963 4.350 0.000 0.000 0.280 70 T C -1.665 173.113 174.700 0.129 0.000 0.987 70 T CA -0.434 61.719 62.100 0.090 0.000 0.993 70 T CB 1.284 70.212 68.868 0.100 0.000 0.939 70 T HN 0.707 nan 8.240 nan 0.000 0.449 71 L N 3.629 124.872 121.223 0.033 0.000 2.439 71 L HA 0.479 4.819 4.340 0.000 0.000 0.270 71 L C -0.147 176.749 176.870 0.043 0.000 0.972 71 L CA -0.306 54.584 54.840 0.083 0.000 0.836 71 L CB 1.032 43.157 42.059 0.110 0.000 1.255 71 L HN 0.701 nan 8.230 nan 0.000 0.404 72 K N 4.377 124.808 120.400 0.052 0.000 3.077 72 K HA -0.205 4.115 4.320 0.000 0.000 0.264 72 K C 0.898 177.513 176.600 0.025 0.000 1.008 72 K CA 0.741 57.049 56.287 0.035 0.000 0.740 72 K CB -1.916 30.601 32.500 0.029 0.000 1.273 72 K HN 1.379 nan 8.250 nan 0.000 0.477 73 G N -0.261 108.555 108.800 0.028 0.000 2.162 73 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 73 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 73 G C -0.212 174.697 174.900 0.016 0.000 0.976 73 G CA 0.856 45.969 45.100 0.021 0.000 0.655 73 G HN 0.523 nan 8.290 nan 0.000 0.533 74 E N 0.039 120.245 120.200 0.011 0.000 2.212 74 E HA 0.516 4.866 4.350 0.000 0.000 0.268 74 E C 0.063 176.664 176.600 0.003 0.000 0.902 74 E CA -1.042 55.362 56.400 0.007 0.000 0.779 74 E CB 1.321 31.019 29.700 -0.003 0.000 1.172 74 E HN 0.138 nan 8.360 nan 0.000 0.409 75 R N 2.308 122.839 120.500 0.052 0.000 2.265 75 R HA 0.401 4.741 4.340 0.000 0.000 0.314 75 R C -0.265 176.137 176.300 0.171 0.000 1.053 75 R CA -0.172 56.014 56.100 0.144 0.000 0.931 75 R CB 0.447 30.864 30.300 0.194 0.000 1.024 75 R HN 0.472 nan 8.270 nan 0.000 0.457 76 I N 3.470 124.043 120.570 0.005 0.000 2.433 76 I HA 0.258 4.428 4.170 0.000 0.000 0.292 76 I C -0.455 175.565 176.117 -0.161 0.000 1.001 76 I CA -0.921 60.263 61.300 -0.193 0.000 1.119 76 I CB 1.452 39.048 38.000 -0.672 0.000 1.289 76 I HN 0.364 nan 8.210 nan 0.000 0.438 77 F N 7.314 126.925 119.950 -0.565 0.000 2.410 77 F HA 0.526 5.053 4.527 0.000 0.000 0.349 77 F C -0.228 175.272 175.800 -0.500 0.000 1.117 77 F CA -0.432 56.949 58.000 -1.030 0.000 1.104 77 F CB 0.803 39.003 39.000 -1.333 0.000 1.122 77 F HN 0.331 nan 8.300 nan 0.000 0.483 78 K N 3.884 123.615 120.400 -1.115 0.000 2.371 78 K HA 0.644 4.964 4.320 0.000 0.000 0.251 78 K C -1.336 174.493 176.600 -1.284 0.000 0.934 78 K CA -0.574 55.154 56.287 -0.932 0.000 0.798 78 K CB 1.734 33.839 32.500 -0.659 0.000 1.204 78 K HN 0.779 nan 8.250 nan 0.000 0.427 79 T N -0.782 113.226 114.554 -0.910 0.000 2.909 79 T HA 0.622 4.972 4.350 0.000 0.000 0.299 79 T C -1.080 173.377 174.700 -0.404 0.000 1.073 79 T CA -0.755 60.900 62.100 -0.742 0.000 0.999 79 T CB 1.535 69.782 68.868 -1.034 0.000 1.098 79 T HN 0.182 nan 8.240 nan 0.000 0.477 80 V N 2.391 122.189 119.914 -0.193 0.000 2.525 80 V HA 0.514 4.634 4.120 0.000 0.000 0.299 80 V C -0.270 175.702 176.094 -0.203 0.000 1.034 80 V CA -0.977 61.208 62.300 -0.192 0.000 0.863 80 V CB 1.845 33.597 31.823 -0.118 0.000 0.999 80 V HN 0.919 nan 8.190 nan 0.000 0.423 81 K N 3.510 123.767 120.400 -0.238 0.000 2.156 81 K HA 0.639 4.959 4.320 0.000 0.000 0.271 81 K C -1.572 174.804 176.600 -0.373 0.000 0.995 81 K CA -0.501 55.715 56.287 -0.118 0.000 0.890 81 K CB 1.468 33.991 32.500 0.038 0.000 1.073 81 K HN 0.575 nan 8.250 nan 0.000 0.454 82 Y N 1.436 121.632 120.300 -0.172 0.000 2.393 82 Y HA 0.323 4.873 4.550 0.000 0.000 0.341 82 Y C -0.744 174.904 175.900 -0.421 0.000 0.988 82 Y CA -0.672 57.308 58.100 -0.200 0.000 1.078 82 Y CB 1.302 39.652 38.460 -0.184 0.000 1.203 82 Y HN 0.421 nan 8.280 nan 0.000 0.453 83 Y N 2.519 122.932 120.300 0.188 0.000 2.446 83 Y HA 0.458 5.008 4.550 0.000 0.000 0.345 83 Y C -0.653 175.303 175.900 0.092 0.000 0.984 83 Y CA -1.181 57.009 58.100 0.149 0.000 1.058 83 Y CB 1.599 40.141 38.460 0.138 0.000 1.220 83 Y HN 0.447 nan 8.280 nan 0.000 0.455 84 L N 4.452 125.793 121.223 0.197 0.000 2.319 84 L HA 0.486 4.826 4.340 0.000 0.000 0.280 84 L C -0.906 176.034 176.870 0.117 0.000 1.099 84 L CA 0.116 55.039 54.840 0.139 0.000 0.828 84 L CB 0.008 42.105 42.059 0.062 0.000 1.150 84 L HN 0.644 nan 8.230 nan 0.000 0.442 85 M N 5.094 124.787 119.600 0.156 0.000 2.644 85 M HA 0.505 4.985 4.480 0.000 0.000 0.304 85 M C -0.905 175.500 176.300 0.175 0.000 1.215 85 M CA -0.800 54.575 55.300 0.125 0.000 0.871 85 M CB 2.367 35.051 32.600 0.139 0.000 1.740 85 M HN 0.532 nan 8.290 nan 0.000 0.464 86 K N 0.850 121.324 120.400 0.124 0.000 2.324 86 K HA 0.441 4.761 4.320 0.000 0.000 0.253 86 K C -1.302 175.419 176.600 0.202 0.000 0.932 86 K CA -0.800 55.590 56.287 0.172 0.000 0.799 86 K CB 1.765 34.314 32.500 0.081 0.000 1.154 86 K HN 0.587 nan 8.250 nan 0.000 0.425 87 Y N 2.634 123.021 120.300 0.146 0.000 2.683 87 Y HA -0.057 4.493 4.550 0.000 0.000 0.340 87 Y C 0.326 176.280 175.900 0.090 0.000 1.245 87 Y CA 0.809 58.996 58.100 0.145 0.000 1.485 87 Y CB 0.800 39.335 38.460 0.125 0.000 1.328 87 Y HN 0.732 nan 8.280 nan 0.000 0.603 88 K N 2.902 122.887 120.400 -0.692 0.000 2.485 88 K HA 0.150 4.470 4.320 0.000 0.000 0.200 88 K C -0.656 175.465 176.600 -0.799 0.000 1.344 88 K CA 1.010 56.977 56.287 -0.533 0.000 0.948 88 K CB 0.443 32.782 32.500 -0.268 0.000 1.454 88 K HN 0.935 nan 8.250 nan 0.000 0.502 89 E N -1.808 117.772 120.200 -1.034 0.000 2.421 89 E HA 0.448 4.798 4.350 0.000 0.000 0.278 89 E C -0.632 175.929 176.600 -0.066 0.000 1.141 89 E CA -0.683 55.412 56.400 -0.509 0.000 0.880 89 E CB 0.731 30.329 29.700 -0.170 0.000 1.381 89 E HN 0.093 nan 8.360 nan 0.000 0.436 90 G N 0.198 109.127 108.800 0.214 0.000 2.662 90 G HA2 0.150 4.110 3.960 0.000 0.000 0.686 90 G HA3 0.150 4.110 3.960 0.000 0.000 0.686 90 G C -1.298 173.823 174.900 0.370 0.000 1.271 90 G CA -0.163 45.123 45.100 0.311 0.000 0.816 90 G HN 0.666 nan 8.290 nan 0.000 0.608 91 E N 0.449 120.788 120.200 0.232 0.000 2.210 91 E HA 0.677 5.027 4.350 0.000 0.000 0.266 91 E C -2.383 174.279 176.600 0.104 0.000 0.883 91 E CA -2.073 54.434 56.400 0.179 0.000 0.761 91 E CB 1.790 31.553 29.700 0.105 0.000 1.156 91 E HN 0.328 nan 8.360 nan 0.000 0.412 92 P HA 0.033 nan 4.420 nan 0.000 0.257 92 P C -1.118 176.152 177.300 -0.049 0.000 1.189 92 P CA 0.353 63.444 63.100 -0.014 0.000 0.780 92 P CB 0.383 32.049 31.700 -0.057 0.000 0.772 93 R N 4.539 124.984 120.500 -0.092 0.000 2.512 93 R HA 0.348 4.688 4.340 0.000 0.000 0.291 93 R C -2.726 173.475 176.300 -0.164 0.000 1.097 93 R CA -2.096 53.928 56.100 -0.126 0.000 0.940 93 R CB 1.728 31.944 30.300 -0.141 0.000 1.198 93 R HN 0.277 nan 8.270 nan 0.000 0.429 94 P HA 0.026 nan 4.420 nan 0.000 0.269 94 P C -0.042 177.123 177.300 -0.225 0.000 1.215 94 P CA -0.052 62.949 63.100 -0.166 0.000 0.780 94 P CB 0.825 32.439 31.700 -0.143 0.000 0.898 95 S N 0.707 116.296 115.700 -0.186 0.000 2.713 95 S HA 0.205 4.675 4.470 0.000 0.000 0.277 95 S C 0.827 175.341 174.600 -0.142 0.000 1.168 95 S CA -0.669 57.414 58.200 -0.195 0.000 0.994 95 S CB 0.065 63.207 63.200 -0.097 0.000 1.054 95 S HN 0.515 nan 8.310 nan 0.000 0.555 96 W N 0.766 122.027 121.300 -0.065 0.000 2.387 96 W HA -0.023 4.637 4.660 0.000 0.000 0.272 96 W C 2.251 178.737 176.519 -0.054 0.000 1.224 96 W CA 0.586 57.899 57.345 -0.054 0.000 1.210 96 W CB -0.162 29.271 29.460 -0.044 0.000 1.125 96 W HN 0.705 nan 8.180 nan 0.000 0.572 97 E N 0.051 120.340 120.200 0.150 0.000 2.047 97 E HA -0.102 4.248 4.350 0.000 0.000 0.191 97 E C 1.183 177.791 176.600 0.013 0.000 0.987 97 E CA 1.121 57.563 56.400 0.069 0.000 0.799 97 E CB -1.270 28.453 29.700 0.039 0.000 0.752 97 E HN 0.206 nan 8.360 nan 0.000 0.449 98 V N -1.224 118.675 119.914 -0.026 0.000 2.834 98 V HA 0.324 4.444 4.120 0.000 0.000 0.313 98 V C 0.995 177.030 176.094 -0.100 0.000 1.060 98 V CA -0.829 61.426 62.300 -0.075 0.000 0.989 98 V CB 2.001 33.767 31.823 -0.096 0.000 1.041 98 V HN -0.155 nan 8.190 nan 0.000 0.459 99 K N 0.290 120.600 120.400 -0.150 0.000 2.228 99 K HA 0.129 4.449 4.320 0.000 0.000 0.202 99 K C 0.087 176.585 176.600 -0.169 0.000 1.051 99 K CA 1.190 57.382 56.287 -0.158 0.000 0.960 99 K CB 0.088 32.465 32.500 -0.205 0.000 0.743 99 K HN 0.908 nan 8.250 nan 0.000 0.458 100 D N -2.221 118.050 120.400 -0.214 0.000 2.725 100 D HA 0.427 5.067 4.640 0.000 0.000 0.292 100 D C -2.050 174.204 176.300 -0.077 0.000 1.288 100 D CA -0.476 53.447 54.000 -0.129 0.000 0.784 100 D CB 1.893 42.639 40.800 -0.090 0.000 1.308 100 D HN -0.044 nan 8.370 nan 0.000 0.429 101 A N 1.388 124.227 122.820 0.033 0.000 2.456 101 A HA 0.652 4.972 4.320 0.000 0.000 0.288 101 A C -1.154 176.427 177.584 -0.005 0.000 1.042 101 A CA -0.598 51.457 52.037 0.029 0.000 0.738 101 A CB 1.324 20.282 19.000 -0.070 0.000 1.266 101 A HN 0.423 nan 8.150 nan 0.000 0.407 102 K N 1.878 122.235 120.400 -0.071 0.000 2.551 102 K HA 0.664 4.984 4.320 0.000 0.000 0.269 102 K C -1.862 174.325 176.600 -0.688 0.000 0.949 102 K CA -0.643 55.407 56.287 -0.395 0.000 0.849 102 K CB 1.347 33.528 32.500 -0.531 0.000 1.411 102 K HN 0.439 nan 8.250 nan 0.000 0.432 103 F N 2.286 121.901 119.950 -0.558 0.000 2.394 103 F HA 0.484 5.011 4.527 0.000 0.000 0.340 103 F C -0.435 174.964 175.800 -0.669 0.000 1.105 103 F CA 0.072 57.811 58.000 -0.434 0.000 1.124 103 F CB 0.726 39.572 39.000 -0.256 0.000 1.145 103 F HN 0.275 nan 8.300 nan 0.000 0.505 104 F N 2.941 122.923 119.950 0.054 0.000 2.565 104 F HA 0.486 5.013 4.527 0.000 0.000 0.313 104 F C -2.382 173.438 175.800 0.034 0.000 1.091 104 F CA -2.959 55.010 58.000 -0.051 0.000 0.915 104 F CB 1.565 40.430 39.000 -0.225 0.000 1.208 104 F HN 0.234 nan 8.300 nan 0.000 0.453 105 P HA 0.193 nan 4.420 nan 0.000 0.268 105 P C 1.193 178.625 177.300 0.220 0.000 1.205 105 P CA 0.192 63.403 63.100 0.186 0.000 0.771 105 P CB 0.724 32.496 31.700 0.120 0.000 0.858 106 I N 2.156 122.897 120.570 0.284 0.000 2.145 106 I HA -0.361 3.809 4.170 0.000 0.000 0.244 106 I C 2.354 178.638 176.117 0.278 0.000 1.075 106 I CA 1.826 63.361 61.300 0.392 0.000 1.332 106 I CB -0.439 37.766 38.000 0.342 0.000 1.033 106 I HN 0.535 nan 8.210 nan 0.000 0.410 107 K N 1.062 121.557 120.400 0.159 0.000 2.074 107 K HA -0.295 4.025 4.320 0.000 0.000 0.209 107 K C 2.091 178.721 176.600 0.049 0.000 1.048 107 K CA 2.240 58.584 56.287 0.095 0.000 0.926 107 K CB -0.165 32.368 32.500 0.055 0.000 0.713 107 K HN 0.387 nan 8.250 nan 0.000 0.444 108 E N -0.372 119.838 120.200 0.017 0.000 2.107 108 E HA -0.123 4.227 4.350 0.000 0.000 0.191 108 E C 1.772 178.248 176.600 -0.207 0.000 0.982 108 E CA 0.781 57.121 56.400 -0.100 0.000 0.809 108 E CB -0.089 29.545 29.700 -0.110 0.000 0.756 108 E HN 0.426 nan 8.360 nan 0.000 0.459 109 A N 1.675 124.422 122.820 -0.122 0.000 1.908 109 A HA -0.217 4.103 4.320 0.000 0.000 0.218 109 A C 2.026 179.467 177.584 -0.238 0.000 1.181 109 A CA 1.719 53.599 52.037 -0.262 0.000 0.627 109 A CB -0.417 18.466 19.000 -0.196 0.000 0.818 109 A HN 0.172 nan 8.150 nan 0.000 0.445 110 K N -0.675 119.743 120.400 0.030 0.000 2.211 110 K HA -0.185 4.135 4.320 0.000 0.000 0.204 110 K C 2.060 178.634 176.600 -0.042 0.000 1.047 110 K CA 1.665 58.012 56.287 0.099 0.000 0.935 110 K CB -0.099 32.521 32.500 0.200 0.000 0.728 110 K HN 0.332 nan 8.250 nan 0.000 0.452 111 K N 1.048 121.385 120.400 -0.104 0.000 2.076 111 K HA 0.026 4.347 4.320 0.000 0.000 0.204 111 K C 1.847 178.330 176.600 -0.195 0.000 1.051 111 K CA 0.718 56.925 56.287 -0.133 0.000 0.949 111 K CB 0.061 32.476 32.500 -0.141 0.000 0.726 111 K HN 0.008 nan 8.250 nan 0.000 0.443 112 L N 0.608 121.649 121.223 -0.304 0.000 2.056 112 L HA -0.036 4.304 4.340 0.000 0.000 0.207 112 L C 0.628 177.350 176.870 -0.247 0.000 1.078 112 L CA 0.249 54.889 54.840 -0.334 0.000 0.749 112 L CB -0.465 41.221 42.059 -0.621 0.000 0.901 112 L HN 0.094 nan 8.230 nan 0.000 0.433 113 L N 1.076 122.128 121.223 -0.285 0.000 2.559 113 L HA -0.149 4.191 4.340 0.000 0.000 0.282 113 L C 1.308 178.038 176.870 -0.233 0.000 1.232 113 L CA 0.601 55.274 54.840 -0.278 0.000 0.885 113 L CB 0.269 42.162 42.059 -0.276 0.000 1.131 113 L HN 0.213 nan 8.230 nan 0.000 0.498 114 K N 2.451 122.656 120.400 -0.324 0.000 2.362 114 K HA 0.067 4.387 4.320 0.000 0.000 0.203 114 K C -0.082 176.330 176.600 -0.314 0.000 1.198 114 K CA -0.298 55.767 56.287 -0.371 0.000 0.908 114 K CB 0.249 32.412 32.500 -0.563 0.000 1.236 114 K HN 0.298 nan 8.250 nan 0.000 0.487 115 Y N 3.096 123.346 120.300 -0.082 0.000 2.620 115 Y HA -0.006 4.544 4.550 0.000 0.000 0.330 115 Y C 1.415 177.285 175.900 -0.050 0.000 1.186 115 Y CA 0.235 58.288 58.100 -0.079 0.000 1.467 115 Y CB 0.754 39.152 38.460 -0.103 0.000 1.262 115 Y HN 0.114 nan 8.280 nan 0.000 0.550 116 K N 2.146 122.617 120.400 0.118 0.000 2.160 116 K HA -0.180 4.140 4.320 0.000 0.000 0.206 116 K C 2.067 178.717 176.600 0.084 0.000 1.047 116 K CA 1.549 57.882 56.287 0.076 0.000 0.930 116 K CB -0.395 32.143 32.500 0.064 0.000 0.720 116 K HN 1.022 nan 8.250 nan 0.000 0.450 117 G N 0.761 109.615 108.800 0.090 0.000 2.402 117 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 117 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 117 G C 1.001 175.954 174.900 0.089 0.000 1.162 117 G CA 0.974 46.128 45.100 0.089 0.000 0.777 117 G HN 0.316 nan 8.290 nan 0.000 0.539 118 D N 0.762 121.240 120.400 0.129 0.000 2.117 118 D HA -0.055 4.585 4.640 0.000 0.000 0.197 118 D C 2.485 178.915 176.300 0.215 0.000 0.987 118 D CA 0.859 54.964 54.000 0.176 0.000 0.829 118 D CB -0.125 40.716 40.800 0.068 0.000 0.961 118 D HN 0.312 nan 8.370 nan 0.000 0.460 119 K N 0.657 121.140 120.400 0.138 0.000 2.026 119 K HA -0.115 4.205 4.320 0.000 0.000 0.208 119 K C 2.127 178.826 176.600 0.166 0.000 1.048 119 K CA 0.987 57.373 56.287 0.166 0.000 0.929 119 K CB -0.071 32.486 32.500 0.095 0.000 0.713 119 K HN 0.235 nan 8.250 nan 0.000 0.439 120 E N 0.687 120.947 120.200 0.101 0.000 2.077 120 E HA -0.177 4.173 4.350 0.000 0.000 0.193 120 E C 2.052 178.678 176.600 0.043 0.000 0.989 120 E CA 0.893 57.329 56.400 0.061 0.000 0.800 120 E CB -0.051 29.674 29.700 0.042 0.000 0.746 120 E HN 0.194 nan 8.360 nan 0.000 0.452 121 I N 0.581 121.164 120.570 0.022 0.000 2.226 121 I HA -0.218 3.952 4.170 0.000 0.000 0.245 121 I C 2.280 178.410 176.117 0.021 0.000 1.100 121 I CA 1.103 62.355 61.300 -0.080 0.000 1.374 121 I CB -0.817 36.960 38.000 -0.371 0.000 1.057 121 I HN 0.089 nan 8.210 nan 0.000 0.413 122 F N 2.397 122.348 119.950 0.002 0.000 2.134 122 F HA -0.184 4.343 4.527 0.000 0.000 0.299 122 F C 2.514 178.364 175.800 0.084 0.000 1.097 122 F CA 1.528 59.592 58.000 0.107 0.000 1.264 122 F CB -0.304 38.866 39.000 0.283 0.000 1.001 122 F HN 0.069 nan 8.300 nan 0.000 0.479 123 E N 0.619 120.844 120.200 0.042 0.000 2.058 123 E HA -0.216 4.134 4.350 0.000 0.000 0.194 123 E C 2.228 178.773 176.600 -0.092 0.000 0.997 123 E CA 1.319 57.670 56.400 -0.081 0.000 0.801 123 E CB -0.426 29.268 29.700 -0.010 0.000 0.746 123 E HN 0.464 nan 8.360 nan 0.000 0.450 124 K N 0.399 120.767 120.400 -0.052 0.000 2.097 124 K HA -0.057 4.263 4.320 0.000 0.000 0.206 124 K C 2.129 178.691 176.600 -0.063 0.000 1.049 124 K CA 1.050 57.300 56.287 -0.061 0.000 0.933 124 K CB -0.100 32.356 32.500 -0.072 0.000 0.717 124 K HN 0.040 nan 8.250 nan 0.000 0.442 125 A N 1.356 124.147 122.820 -0.049 0.000 1.930 125 A HA -0.111 4.209 4.320 0.000 0.000 0.217 125 A C 2.073 179.627 177.584 -0.050 0.000 1.175 125 A CA 1.144 53.186 52.037 0.009 0.000 0.627 125 A CB -0.527 18.554 19.000 0.136 0.000 0.815 125 A HN 0.151 nan 8.150 nan 0.000 0.443 126 L N -0.753 120.369 121.223 -0.168 0.000 2.093 126 L HA -0.170 4.170 4.340 0.000 0.000 0.208 126 L C 2.537 179.309 176.870 -0.163 0.000 1.085 126 L CA 1.383 56.074 54.840 -0.248 0.000 0.755 126 L CB -0.399 41.458 42.059 -0.337 0.000 0.904 126 L HN 0.354 nan 8.230 nan 0.000 0.435 127 K N -0.204 120.131 120.400 -0.110 0.000 2.062 127 K HA -0.138 4.182 4.320 0.000 0.000 0.205 127 K C 2.029 178.609 176.600 -0.033 0.000 1.051 127 K CA 0.922 57.168 56.287 -0.070 0.000 0.941 127 K CB -0.219 32.248 32.500 -0.055 0.000 0.719 127 K HN 0.095 nan 8.250 nan 0.000 0.440 128 L N 2.186 123.405 121.223 -0.007 0.000 2.201 128 L HA -0.114 4.227 4.340 0.000 0.000 0.212 128 L C 2.272 179.241 176.870 0.165 0.000 1.105 128 L CA 1.604 56.490 54.840 0.076 0.000 0.775 128 L CB -0.301 41.809 42.059 0.084 0.000 0.913 128 L HN 0.037 nan 8.230 nan 0.000 0.440 129 K N -0.395 120.030 120.400 0.041 0.000 2.097 129 K HA -0.197 4.123 4.320 0.000 0.000 0.206 129 K C 1.820 178.467 176.600 0.078 0.000 1.049 129 K CA 1.565 57.855 56.287 0.005 0.000 0.933 129 K CB -0.058 32.247 32.500 -0.325 0.000 0.717 129 K HN 0.457 nan 8.250 nan 0.000 0.442 130 E N 0.623 120.824 120.200 0.000 0.000 2.118 130 E HA -0.221 4.129 4.350 0.000 0.000 0.195 130 E C 1.928 178.520 176.600 -0.014 0.000 0.992 130 E CA 0.975 57.364 56.400 -0.018 0.000 0.804 130 E CB -0.008 29.665 29.700 -0.045 0.000 0.741 130 E HN 0.276 nan 8.360 nan 0.000 0.458 131 K N 0.032 120.413 120.400 -0.032 0.000 2.127 131 K HA -0.149 4.171 4.320 0.000 0.000 0.208 131 K C 0.295 176.668 176.600 -0.379 0.000 1.047 131 K CA 1.069 57.200 56.287 -0.260 0.000 0.927 131 K CB 0.035 32.273 32.500 -0.436 0.000 0.716 131 K HN -0.076 nan 8.250 nan 0.000 0.450 132 F N -0.247 119.684 119.950 -0.032 0.000 2.535 132 F HA 0.396 4.923 4.527 0.000 0.000 0.367 132 F C -0.037 175.740 175.800 -0.038 0.000 1.096 132 F CA -0.768 57.219 58.000 -0.022 0.000 1.088 132 F CB 0.997 39.993 39.000 -0.006 0.000 1.387 132 F HN -0.069 nan 8.300 nan 0.000 0.494 133 K N 0.000 120.518 120.400 0.197 0.000 2.780 133 K HA 0.000 4.320 4.320 0.000 0.000 0.191 133 K CA 0.000 56.339 56.287 0.086 0.000 0.838 133 K CB 0.000 32.522 32.500 0.037 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543