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 3gk0_1_E DATA FIRST_RESID 10 DATA SEQUENCE AIDLGVNIDH VATLRNARGT AYPDPVRAAL AAEDAGADAI TLHLREDRRH DATA SEQUENCE IVDADVRTLR PRVKTRMNLE CAVTPEMLDI ACEIRPHDAC LVPEKRSELT DATA SEQUENCE TEGGLDVVGH FDAVRAACKQ LADAGVRVSL FIDPDEAQIR AAHETGAPVI DATA SEQUENCE ELHTGRYADA HDAAEQQREF ERIATGVDAG IALGLKVNAG HGLHYTNVQA DATA SEQUENCE IAALPGIAEL NIGHAIVAHA VFVGWDNAVR EMKAIMVAAR VAALH 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.580 177.584 -0.006 0.000 1.274 10 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 10 A CB 0.000 19.003 19.000 0.005 0.000 0.831 11 I N 1.704 122.270 120.570 -0.007 0.000 2.493 11 I HA 0.573 4.739 4.170 -0.005 0.000 0.298 11 I C -1.706 174.403 176.117 -0.013 0.000 0.998 11 I CA -0.672 60.621 61.300 -0.011 0.000 1.137 11 I CB 1.709 39.702 38.000 -0.012 0.000 1.310 11 I HN 0.318 nan 8.210 nan 0.000 0.445 12 D N 6.171 126.563 120.400 -0.013 0.000 2.181 12 D HA 0.421 5.058 4.640 -0.005 0.000 0.248 12 D C -1.014 175.275 176.300 -0.019 0.000 1.020 12 D CA -0.061 53.929 54.000 -0.015 0.000 0.891 12 D CB 2.153 42.945 40.800 -0.013 0.000 1.187 12 D HN 0.248 nan 8.370 nan 0.000 0.443 13 L N 1.611 122.821 121.223 -0.023 0.000 2.298 13 L HA 0.618 4.955 4.340 -0.005 0.000 0.284 13 L C -0.009 176.849 176.870 -0.019 0.000 1.013 13 L CA -0.402 54.420 54.840 -0.029 0.000 0.824 13 L CB 1.262 43.294 42.059 -0.046 0.000 1.221 13 L HN 0.348 nan 8.230 nan 0.000 0.418 14 G N 4.669 113.463 108.800 -0.010 0.000 2.338 14 G HA2 0.532 4.489 3.960 -0.005 0.000 0.298 14 G HA3 0.532 4.489 3.960 -0.005 0.000 0.298 14 G C -1.121 173.782 174.900 0.007 0.000 1.140 14 G CA -0.399 44.704 45.100 0.004 0.000 0.860 14 G HN 0.482 nan 8.290 nan 0.000 0.470 15 V N 3.896 123.825 119.914 0.025 0.000 2.370 15 V HA 0.255 4.372 4.120 -0.005 0.000 0.283 15 V C -0.059 176.095 176.094 0.100 0.000 1.023 15 V CA -1.213 61.114 62.300 0.045 0.000 0.857 15 V CB 1.379 33.222 31.823 0.033 0.000 0.985 15 V HN 0.771 nan 8.190 nan 0.000 0.443 16 N N 5.047 123.809 118.700 0.103 0.000 2.426 16 N HA 0.324 5.060 4.740 -0.005 0.000 0.275 16 N C 0.396 175.990 175.510 0.140 0.000 1.019 16 N CA -0.438 52.665 53.050 0.089 0.000 0.941 16 N CB 1.685 40.200 38.487 0.047 0.000 1.123 16 N HN 0.780 nan 8.380 nan 0.000 0.486 17 I N -0.181 120.437 120.570 0.080 0.000 3.941 17 I HA 0.267 4.433 4.170 -0.005 0.000 0.335 17 I C 0.068 176.128 176.117 -0.095 0.000 1.402 17 I CA -0.335 60.999 61.300 0.056 0.000 1.112 17 I CB 0.241 38.260 38.000 0.032 0.000 1.043 17 I HN 0.129 nan 8.210 nan 0.000 0.395 18 D N 1.821 122.079 120.400 -0.237 0.000 2.116 18 D HA -0.210 4.427 4.640 -0.005 0.000 0.193 18 D C 1.850 177.852 176.300 -0.497 0.000 0.998 18 D CA 1.703 55.344 54.000 -0.599 0.000 0.836 18 D CB -0.325 39.811 40.800 -1.106 0.000 0.951 18 D HN 0.522 nan 8.370 nan 0.000 0.449 19 H N -0.288 118.713 119.070 -0.115 0.000 2.555 19 H HA 0.094 4.647 4.556 -0.005 0.000 0.269 19 H C 2.116 177.429 175.328 -0.026 0.000 0.988 19 H CA 0.072 56.110 56.048 -0.016 0.000 1.178 19 H CB 0.238 30.062 29.762 0.103 0.000 1.373 19 H HN 0.039 nan 8.280 nan 0.000 0.588 20 V N 0.927 120.841 119.914 -0.001 0.000 2.307 20 V HA -0.196 3.921 4.120 -0.005 0.000 0.245 20 V C 2.795 178.851 176.094 -0.063 0.000 1.045 20 V CA 1.496 63.743 62.300 -0.087 0.000 1.024 20 V CB -0.885 30.795 31.823 -0.238 0.000 0.651 20 V HN 0.427 nan 8.190 nan 0.000 0.449 21 A N -0.080 122.700 122.820 -0.067 0.000 1.908 21 A HA -0.252 4.065 4.320 -0.005 0.000 0.218 21 A C 2.395 179.994 177.584 0.025 0.000 1.181 21 A CA 2.590 54.609 52.037 -0.030 0.000 0.627 21 A CB -1.088 17.901 19.000 -0.017 0.000 0.818 21 A HN 0.499 nan 8.150 nan 0.000 0.445 22 T N 0.058 114.650 114.554 0.064 0.000 2.635 22 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 22 T C 1.802 176.553 174.700 0.084 0.000 1.040 22 T CA 1.751 63.928 62.100 0.127 0.000 1.156 22 T CB -0.412 68.605 68.868 0.249 0.000 0.863 22 T HN 0.287 nan 8.240 nan 0.000 0.430 23 L N 0.944 122.206 121.223 0.065 0.000 2.083 23 L HA 0.032 4.369 4.340 -0.005 0.000 0.209 23 L C 2.524 179.404 176.870 0.017 0.000 1.083 23 L CA 1.631 56.492 54.840 0.035 0.000 0.752 23 L CB -0.487 41.582 42.059 0.016 0.000 0.899 23 L HN 0.099 nan 8.230 nan 0.000 0.433 24 R N -0.795 119.707 120.500 0.003 0.000 2.073 24 R HA -0.113 4.223 4.340 -0.005 0.000 0.229 24 R C 1.781 178.078 176.300 -0.005 0.000 1.120 24 R CA 1.390 57.484 56.100 -0.010 0.000 0.967 24 R CB -0.151 30.124 30.300 -0.042 0.000 0.862 24 R HN 0.426 nan 8.270 nan 0.000 0.436 25 N N 0.931 119.633 118.700 0.003 0.000 2.381 25 N HA -0.099 4.638 4.740 -0.005 0.000 0.182 25 N C 1.435 176.951 175.510 0.009 0.000 1.025 25 N CA 1.110 54.161 53.050 0.003 0.000 0.888 25 N CB -0.248 38.246 38.487 0.011 0.000 0.965 25 N HN 0.275 nan 8.380 nan 0.000 0.438 26 A N 0.679 123.510 122.820 0.018 0.000 2.019 26 A HA -0.108 4.208 4.320 -0.005 0.000 0.219 26 A C 2.318 179.909 177.584 0.013 0.000 1.164 26 A CA 1.569 53.617 52.037 0.019 0.000 0.644 26 A CB -0.181 18.834 19.000 0.025 0.000 0.805 26 A HN 0.223 nan 8.150 nan 0.000 0.449 27 R N -2.313 118.194 120.500 0.011 0.000 2.164 27 R HA 0.304 4.640 4.340 -0.005 0.000 0.198 27 R C 1.249 177.553 176.300 0.008 0.000 1.028 27 R CA 1.523 57.630 56.100 0.012 0.000 1.083 27 R CB -0.023 30.288 30.300 0.020 0.000 1.026 27 R HN 0.822 nan 8.270 nan 0.000 0.514 28 G N 0.194 108.994 108.800 0.001 0.000 2.163 28 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.213 28 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.213 28 G C 0.225 175.117 174.900 -0.013 0.000 0.991 28 G CA 0.454 45.549 45.100 -0.008 0.000 0.653 28 G HN 0.685 nan 8.290 nan 0.000 0.518 29 T N -2.662 111.890 114.554 -0.003 0.000 2.888 29 T HA 0.751 5.098 4.350 -0.005 0.000 0.283 29 T C 1.719 176.355 174.700 -0.107 0.000 1.013 29 T CA 0.510 62.608 62.100 -0.003 0.000 0.938 29 T CB 1.457 70.385 68.868 0.100 0.000 1.298 29 T HN 1.273 nan 8.240 nan 0.000 0.580 30 A N -0.834 121.820 122.820 -0.277 0.000 2.167 30 A HA 0.294 4.610 4.320 -0.005 0.000 0.214 30 A C 0.008 177.172 177.584 -0.701 0.000 1.151 30 A CA 0.230 51.909 52.037 -0.596 0.000 0.735 30 A CB -0.837 17.627 19.000 -0.894 0.000 0.802 30 A HN 0.727 nan 8.150 nan 0.000 0.467 31 Y N -0.305 119.970 120.300 -0.042 0.000 2.468 31 Y HA 0.485 5.033 4.550 -0.004 0.000 0.342 31 Y C -2.266 173.600 175.900 -0.057 0.000 1.021 31 Y CA -3.034 55.033 58.100 -0.055 0.000 1.079 31 Y CB 1.183 39.613 38.460 -0.050 0.000 1.226 31 Y HN -0.017 nan 8.280 nan 0.000 0.460 32 P HA -0.003 nan 4.420 nan 0.000 0.275 32 P C -0.881 176.393 177.300 -0.043 0.000 1.228 32 P CA -0.139 62.992 63.100 0.053 0.000 0.786 32 P CB 1.129 32.801 31.700 -0.046 0.000 0.927 33 D N 2.960 123.334 120.400 -0.043 0.000 2.316 33 D HA 0.183 4.820 4.640 -0.005 0.000 0.245 33 D C -1.659 174.551 176.300 -0.149 0.000 1.171 33 D CA -2.416 51.511 54.000 -0.121 0.000 0.856 33 D CB 0.742 41.489 40.800 -0.088 0.000 1.090 33 D HN 0.065 nan 8.370 nan 0.000 0.476 34 P HA -0.129 nan 4.420 nan 0.000 0.216 34 P C 1.574 178.807 177.300 -0.112 0.000 1.153 34 P CA 0.415 63.426 63.100 -0.147 0.000 0.848 34 P CB 0.334 31.972 31.700 -0.103 0.000 0.787 35 V N 0.300 120.166 119.914 -0.080 0.000 2.332 35 V HA -0.265 3.852 4.120 -0.005 0.000 0.248 35 V C 2.704 178.776 176.094 -0.037 0.000 1.055 35 V CA 2.052 64.325 62.300 -0.044 0.000 1.038 35 V CB -1.002 30.798 31.823 -0.038 0.000 0.651 35 V HN 0.091 nan 8.190 nan 0.000 0.450 36 R N 0.222 120.687 120.500 -0.058 0.000 2.081 36 R HA -0.148 4.188 4.340 -0.005 0.000 0.235 36 R C 2.307 178.560 176.300 -0.078 0.000 1.131 36 R CA 1.637 57.711 56.100 -0.045 0.000 0.960 36 R CB -0.467 29.810 30.300 -0.039 0.000 0.856 36 R HN 0.468 nan 8.270 nan 0.000 0.436 37 A N 0.945 123.633 122.820 -0.220 0.000 1.883 37 A HA -0.146 4.171 4.320 -0.005 0.000 0.217 37 A C 2.412 180.035 177.584 0.065 0.000 1.186 37 A CA 1.829 53.602 52.037 -0.440 0.000 0.624 37 A CB -0.941 17.547 19.000 -0.854 0.000 0.822 37 A HN 0.566 nan 8.150 nan 0.000 0.444 38 A N -0.275 122.582 122.820 0.062 0.000 1.883 38 A HA -0.101 4.216 4.320 -0.005 0.000 0.217 38 A C 2.202 179.883 177.584 0.163 0.000 1.186 38 A CA 1.661 53.788 52.037 0.150 0.000 0.624 38 A CB -0.675 18.371 19.000 0.077 0.000 0.822 38 A HN 0.489 nan 8.150 nan 0.000 0.444 39 L N -1.036 120.253 121.223 0.109 0.000 2.093 39 L HA -0.154 4.182 4.340 -0.005 0.000 0.208 39 L C 3.054 180.005 176.870 0.134 0.000 1.085 39 L CA 1.018 55.916 54.840 0.098 0.000 0.755 39 L CB -0.513 41.583 42.059 0.062 0.000 0.904 39 L HN 0.443 nan 8.230 nan 0.000 0.435 40 A N -0.066 122.869 122.820 0.191 0.000 1.968 40 A HA -0.058 4.259 4.320 -0.005 0.000 0.217 40 A C 2.538 180.294 177.584 0.288 0.000 1.169 40 A CA 1.363 53.548 52.037 0.247 0.000 0.638 40 A CB -0.540 18.649 19.000 0.314 0.000 0.812 40 A HN 0.372 nan 8.150 nan 0.000 0.446 41 A N 0.130 123.199 122.820 0.414 0.000 1.908 41 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 41 A C 1.905 179.538 177.584 0.082 0.000 1.181 41 A CA 1.696 53.850 52.037 0.195 0.000 0.627 41 A CB -0.553 18.612 19.000 0.275 0.000 0.818 41 A HN 0.629 nan 8.150 nan 0.000 0.445 42 E N -0.198 120.063 120.200 0.102 0.000 2.110 42 E HA -0.190 4.157 4.350 -0.005 0.000 0.193 42 E C 1.223 177.847 176.600 0.041 0.000 0.988 42 E CA 1.205 57.639 56.400 0.055 0.000 0.804 42 E CB -0.218 29.514 29.700 0.054 0.000 0.745 42 E HN 0.555 nan 8.360 nan 0.000 0.458 43 D N 0.106 120.540 120.400 0.057 0.000 2.269 43 D HA -0.063 4.574 4.640 -0.005 0.000 0.208 43 D C 1.385 177.703 176.300 0.029 0.000 0.963 43 D CA 0.721 54.747 54.000 0.043 0.000 0.864 43 D CB 0.050 40.883 40.800 0.056 0.000 0.936 43 D HN 0.129 nan 8.370 nan 0.000 0.505 44 A N -0.392 122.441 122.820 0.022 0.000 2.275 44 A HA 0.474 4.791 4.320 -0.005 0.000 0.212 44 A C 1.652 179.223 177.584 -0.023 0.000 1.201 44 A CA 0.842 52.874 52.037 -0.008 0.000 0.843 44 A CB 0.141 19.112 19.000 -0.048 0.000 0.873 44 A HN 0.221 nan 8.150 nan 0.000 0.492 45 G N -2.096 106.696 108.800 -0.013 0.000 2.175 45 G HA2 0.184 4.141 3.960 -0.005 0.000 0.182 45 G HA3 0.184 4.141 3.960 -0.005 0.000 0.182 45 G C 0.353 175.239 174.900 -0.024 0.000 1.003 45 G CA -0.001 45.089 45.100 -0.017 0.000 0.666 45 G HN 1.441 nan 8.290 nan 0.000 0.506 46 A N 0.305 123.111 122.820 -0.024 0.000 2.462 46 A HA 0.551 4.868 4.320 -0.005 0.000 0.243 46 A C 1.071 178.648 177.584 -0.012 0.000 1.076 46 A CA 0.796 52.820 52.037 -0.022 0.000 0.773 46 A CB 0.312 19.307 19.000 -0.008 0.000 1.010 46 A HN 0.234 nan 8.150 nan 0.000 0.493 47 D N 0.609 120.999 120.400 -0.016 0.000 2.327 47 D HA 0.309 4.946 4.640 -0.005 0.000 0.205 47 D C 0.547 176.832 176.300 -0.025 0.000 0.989 47 D CA 1.396 55.383 54.000 -0.022 0.000 0.873 47 D CB 0.431 41.217 40.800 -0.023 0.000 0.955 47 D HN 0.672 nan 8.370 nan 0.000 0.515 48 A N 0.557 123.372 122.820 -0.010 0.000 2.572 48 A HA 0.539 4.856 4.320 -0.005 0.000 0.295 48 A C -1.478 176.122 177.584 0.027 0.000 1.072 48 A CA -0.577 51.460 52.037 -0.000 0.000 0.691 48 A CB 1.769 20.769 19.000 -0.000 0.000 1.291 48 A HN -0.076 nan 8.150 nan 0.000 0.404 49 I N 1.797 122.393 120.570 0.043 0.000 2.354 49 I HA 0.474 4.641 4.170 -0.005 0.000 0.292 49 I C -0.049 176.102 176.117 0.057 0.000 0.989 49 I CA -0.044 61.295 61.300 0.066 0.000 1.188 49 I CB 1.078 39.124 38.000 0.077 0.000 1.342 49 I HN 0.607 nan 8.210 nan 0.000 0.457 50 T N 7.796 122.383 114.554 0.054 0.000 2.797 50 T HA 0.773 5.120 4.350 -0.005 0.000 0.279 50 T C -0.166 174.554 174.700 0.033 0.000 0.991 50 T CA -0.603 61.518 62.100 0.036 0.000 0.979 50 T CB 1.666 70.547 68.868 0.021 0.000 0.943 50 T HN 0.518 nan 8.240 nan 0.000 0.444 51 L N 0.948 122.190 121.223 0.031 0.000 2.455 51 L HA 0.592 4.929 4.340 -0.005 0.000 0.264 51 L C -1.038 175.887 176.870 0.091 0.000 0.968 51 L CA -1.014 53.847 54.840 0.036 0.000 0.827 51 L CB 2.230 44.307 42.059 0.030 0.000 1.317 51 L HN 0.740 nan 8.230 nan 0.000 0.407 52 H N 4.434 123.496 119.070 -0.014 0.000 2.641 52 H HA 0.379 4.932 4.556 -0.005 0.000 0.295 52 H C -1.096 174.290 175.328 0.097 0.000 1.070 52 H CA -0.776 55.295 56.048 0.038 0.000 1.257 52 H CB 1.668 31.466 29.762 0.060 0.000 1.393 52 H HN 0.657 nan 8.280 nan 0.000 0.464 53 L N 7.427 128.795 121.223 0.241 0.000 2.334 53 L HA 0.269 4.606 4.340 -0.005 0.000 0.286 53 L C -0.090 176.792 176.870 0.020 0.000 1.108 53 L CA -0.289 54.602 54.840 0.084 0.000 0.875 53 L CB -0.216 41.882 42.059 0.064 0.000 1.246 53 L HN 0.735 nan 8.230 nan 0.000 0.439 54 R N 2.563 122.927 120.500 -0.226 0.000 2.615 54 R HA 0.038 4.374 4.340 -0.005 0.000 0.270 54 R C 0.842 177.062 176.300 -0.133 0.000 1.081 54 R CA -0.397 55.528 56.100 -0.291 0.000 1.154 54 R CB 0.996 30.987 30.300 -0.515 0.000 1.063 54 R HN 0.580 nan 8.270 nan 0.000 0.519 55 E N 1.139 121.289 120.200 -0.083 0.000 2.153 55 E HA -0.203 4.144 4.350 -0.005 0.000 0.194 55 E C 0.528 177.086 176.600 -0.071 0.000 0.988 55 E CA 1.678 58.046 56.400 -0.054 0.000 0.811 55 E CB 0.156 29.839 29.700 -0.029 0.000 0.746 55 E HN 0.624 nan 8.360 nan 0.000 0.466 56 D N -0.457 119.883 120.400 -0.101 0.000 2.340 56 D HA -0.091 4.546 4.640 -0.005 0.000 0.220 56 D C -0.067 176.161 176.300 -0.120 0.000 1.039 56 D CA -0.036 53.905 54.000 -0.098 0.000 0.866 56 D CB 0.090 40.832 40.800 -0.096 0.000 0.913 56 D HN -0.054 nan 8.370 nan 0.000 0.523 57 R N 0.104 120.516 120.500 -0.147 0.000 3.333 57 R HA -0.240 4.097 4.340 -0.005 0.000 0.256 57 R C 1.017 177.213 176.300 -0.174 0.000 1.010 57 R CA 0.683 56.697 56.100 -0.143 0.000 0.680 57 R CB -2.960 27.290 30.300 -0.083 0.000 1.102 57 R HN 0.470 nan 8.270 nan 0.000 0.440 58 R N 0.347 120.674 120.500 -0.289 0.000 2.090 58 R HA -0.137 4.199 4.340 -0.005 0.000 0.228 58 R C 1.578 177.748 176.300 -0.217 0.000 1.110 58 R CA 2.145 58.084 56.100 -0.268 0.000 0.973 58 R CB 0.114 30.223 30.300 -0.319 0.000 0.869 58 R HN 0.720 nan 8.270 nan 0.000 0.440 59 H N -1.655 117.356 119.070 -0.098 0.000 2.451 59 H HA 0.279 4.832 4.556 -0.006 0.000 0.240 59 H C 0.393 175.671 175.328 -0.084 0.000 1.071 59 H CA -0.626 55.371 56.048 -0.085 0.000 1.477 59 H CB -0.374 29.325 29.762 -0.106 0.000 1.376 59 H HN -0.142 nan 8.280 nan 0.000 0.549 60 I N 3.944 124.692 120.570 0.296 0.000 2.692 60 I HA 0.158 4.325 4.170 -0.005 0.000 0.284 60 I C 0.713 176.846 176.117 0.026 0.000 1.159 60 I CA -0.174 61.191 61.300 0.108 0.000 1.423 60 I CB 0.808 38.875 38.000 0.111 0.000 1.380 60 I HN 0.394 nan 8.210 nan 0.000 0.580 61 V N 2.641 122.554 119.914 -0.001 0.000 3.158 61 V HA 0.526 4.643 4.120 -0.005 0.000 0.315 61 V C 0.552 176.636 176.094 -0.016 0.000 1.148 61 V CA -0.625 61.663 62.300 -0.020 0.000 1.042 61 V CB 1.555 33.360 31.823 -0.029 0.000 1.101 61 V HN 0.648 nan 8.190 nan 0.000 0.448 62 D N 1.311 121.700 120.400 -0.019 0.000 2.117 62 D HA -0.029 4.607 4.640 -0.005 0.000 0.197 62 D C 2.100 178.391 176.300 -0.016 0.000 0.987 62 D CA 2.187 56.178 54.000 -0.015 0.000 0.829 62 D CB -0.252 40.539 40.800 -0.016 0.000 0.961 62 D HN 0.845 nan 8.370 nan 0.000 0.460 63 A N 1.017 123.824 122.820 -0.022 0.000 1.940 63 A HA -0.230 4.087 4.320 -0.005 0.000 0.219 63 A C 1.701 179.270 177.584 -0.025 0.000 1.176 63 A CA 1.761 53.783 52.037 -0.025 0.000 0.631 63 A CB -0.490 18.490 19.000 -0.033 0.000 0.814 63 A HN 0.067 nan 8.150 nan 0.000 0.446 64 D N -0.224 120.160 120.400 -0.026 0.000 2.104 64 D HA -0.120 4.517 4.640 -0.005 0.000 0.194 64 D C 2.068 178.360 176.300 -0.013 0.000 0.994 64 D CA 1.635 55.620 54.000 -0.026 0.000 0.830 64 D CB -0.495 40.291 40.800 -0.024 0.000 0.959 64 D HN 0.258 nan 8.370 nan 0.000 0.452 65 V N 0.948 120.859 119.914 -0.005 0.000 2.379 65 V HA -0.164 3.953 4.120 -0.005 0.000 0.245 65 V C 2.485 178.579 176.094 -0.000 0.000 1.044 65 V CA 1.385 63.687 62.300 0.003 0.000 1.036 65 V CB -0.319 31.509 31.823 0.008 0.000 0.664 65 V HN 0.111 nan 8.190 nan 0.000 0.453 66 R N 0.518 121.014 120.500 -0.006 0.000 2.075 66 R HA -0.118 4.219 4.340 -0.005 0.000 0.232 66 R C 2.483 178.779 176.300 -0.007 0.000 1.126 66 R CA 1.929 58.024 56.100 -0.008 0.000 0.963 66 R CB -0.731 29.563 30.300 -0.011 0.000 0.858 66 R HN 0.728 nan 8.270 nan 0.000 0.435 67 T N -0.324 114.224 114.554 -0.010 0.000 2.904 67 T HA -0.071 4.276 4.350 -0.005 0.000 0.267 67 T C 1.832 176.531 174.700 -0.003 0.000 1.059 67 T CA 0.601 62.695 62.100 -0.010 0.000 1.137 67 T CB -0.134 68.723 68.868 -0.019 0.000 0.879 67 T HN 0.053 nan 8.240 nan 0.000 0.467 68 L N 1.205 122.428 121.223 0.000 0.000 2.109 68 L HA 0.291 4.628 4.340 -0.005 0.000 0.207 68 L C 2.644 179.528 176.870 0.023 0.000 1.086 68 L CA 1.402 56.249 54.840 0.012 0.000 0.760 68 L CB -0.906 41.162 42.059 0.014 0.000 0.910 68 L HN 0.115 nan 8.230 nan 0.000 0.437 69 R N 0.919 121.429 120.500 0.017 0.000 2.096 69 R HA -0.104 4.233 4.340 -0.005 0.000 0.240 69 R C -0.676 175.639 176.300 0.025 0.000 1.139 69 R CA 2.260 58.372 56.100 0.020 0.000 0.952 69 R CB -1.991 28.308 30.300 -0.002 0.000 0.854 69 R HN 0.365 nan 8.270 nan 0.000 0.436 70 P HA -0.046 nan 4.420 nan 0.000 0.229 70 P C 0.269 177.588 177.300 0.031 0.000 1.160 70 P CA 1.192 64.303 63.100 0.019 0.000 0.777 70 P CB 0.067 31.773 31.700 0.010 0.000 0.814 71 R N -0.789 119.731 120.500 0.033 0.000 2.265 71 R HA 0.162 4.498 4.340 -0.005 0.000 0.194 71 R C 0.509 176.837 176.300 0.047 0.000 0.931 71 R CA -0.148 55.973 56.100 0.035 0.000 1.032 71 R CB -0.053 30.262 30.300 0.027 0.000 0.980 71 R HN -0.017 nan 8.270 nan 0.000 0.497 72 V N 2.497 122.448 119.914 0.062 0.000 2.584 72 V HA -0.110 4.007 4.120 -0.005 0.000 0.303 72 V C 1.471 177.606 176.094 0.068 0.000 1.035 72 V CA 1.310 63.655 62.300 0.075 0.000 1.172 72 V CB 0.867 32.761 31.823 0.118 0.000 0.896 72 V HN 0.431 nan 8.190 nan 0.000 0.486 73 K N 3.287 123.711 120.400 0.041 0.000 2.352 73 K HA 0.116 4.433 4.320 -0.005 0.000 0.194 73 K C 1.375 177.966 176.600 -0.014 0.000 1.038 73 K CA 0.960 57.260 56.287 0.022 0.000 1.023 73 K CB 0.101 32.614 32.500 0.022 0.000 0.840 73 K HN 0.884 nan 8.250 nan 0.000 0.519 74 T N -2.423 112.109 114.554 -0.038 0.000 2.818 74 T HA 0.447 4.793 4.350 -0.005 0.000 0.177 74 T C 0.257 174.797 174.700 -0.266 0.000 0.760 74 T CA -0.353 61.683 62.100 -0.107 0.000 1.490 74 T CB 0.402 69.232 68.868 -0.063 0.000 2.555 74 T HN 0.202 nan 8.240 nan 0.000 0.410 75 R N 0.231 120.606 120.500 -0.209 0.000 2.621 75 R HA 0.537 4.874 4.340 -0.005 0.000 0.284 75 R C -1.175 175.146 176.300 0.035 0.000 0.998 75 R CA -0.591 55.343 56.100 -0.278 0.000 0.895 75 R CB 2.388 32.565 30.300 -0.205 0.000 1.195 75 R HN 0.552 nan 8.270 nan 0.000 0.450 76 M N 2.642 122.403 119.600 0.268 0.000 2.188 76 M HA 0.277 4.754 4.480 -0.005 0.000 0.357 76 M C -0.924 175.457 176.300 0.134 0.000 1.204 76 M CA -0.341 55.063 55.300 0.174 0.000 1.095 76 M CB 0.933 33.628 32.600 0.159 0.000 1.604 76 M HN 0.455 nan 8.290 nan 0.000 0.464 77 N N 5.663 124.409 118.700 0.076 0.000 2.564 77 N HA 0.322 5.059 4.740 -0.005 0.000 0.248 77 N C -1.975 173.554 175.510 0.030 0.000 0.986 77 N CA -0.434 52.645 53.050 0.050 0.000 0.921 77 N CB 1.030 39.538 38.487 0.034 0.000 1.136 77 N HN 0.850 nan 8.380 nan 0.000 0.509 78 L N 2.733 123.971 121.223 0.024 0.000 2.260 78 L HA 0.352 4.689 4.340 -0.005 0.000 0.289 78 L C -0.142 176.721 176.870 -0.012 0.000 1.057 78 L CA -0.452 54.399 54.840 0.018 0.000 0.811 78 L CB 0.485 42.555 42.059 0.019 0.000 1.184 78 L HN 0.541 nan 8.230 nan 0.000 0.429 79 E N 4.662 124.840 120.200 -0.036 0.000 2.229 79 E HA 0.323 4.669 4.350 -0.005 0.000 0.283 79 E C -0.658 175.880 176.600 -0.103 0.000 1.030 79 E CA -0.380 55.920 56.400 -0.165 0.000 0.836 79 E CB 1.380 30.859 29.700 -0.369 0.000 1.068 79 E HN 0.648 nan 8.360 nan 0.000 0.401 80 C N 0.550 119.785 119.300 -0.108 0.000 3.288 80 C HA 0.839 5.296 4.460 -0.005 0.000 0.318 80 C C -0.216 174.766 174.990 -0.014 0.000 1.356 80 C CA -0.796 58.227 59.018 0.009 0.000 1.359 80 C CB 0.572 28.332 27.740 0.034 0.000 1.688 80 C HN 0.820 nan 8.230 nan 0.000 0.467 81 A N 0.914 123.756 122.820 0.037 0.000 2.271 81 A HA 0.656 4.973 4.320 -0.005 0.000 0.288 81 A C -0.019 177.560 177.584 -0.009 0.000 1.094 81 A CA -0.402 51.644 52.037 0.014 0.000 0.828 81 A CB 0.345 19.365 19.000 0.033 0.000 1.091 81 A HN 1.638 nan 8.150 nan 0.000 0.493 82 V N 2.623 122.521 119.914 -0.027 0.000 2.153 82 V HA 0.325 4.442 4.120 -0.005 0.000 0.250 82 V C 0.263 176.343 176.094 -0.023 0.000 1.334 82 V CA 0.646 62.927 62.300 -0.031 0.000 1.249 82 V CB -1.256 30.537 31.823 -0.050 0.000 1.371 82 V HN 1.004 nan 8.190 nan 0.000 0.498 83 T N 0.957 115.504 114.554 -0.012 0.000 2.900 83 T HA 0.482 4.829 4.350 -0.005 0.000 0.303 83 T C -2.286 172.411 174.700 -0.005 0.000 1.142 83 T CA -1.819 60.278 62.100 -0.006 0.000 1.007 83 T CB 2.392 71.258 68.868 -0.003 0.000 1.156 83 T HN 0.079 nan 8.240 nan 0.000 0.490 84 P HA -0.126 nan 4.420 nan 0.000 0.216 84 P C 1.461 178.758 177.300 -0.005 0.000 1.153 84 P CA 1.074 64.171 63.100 -0.005 0.000 0.858 84 P CB 0.214 31.913 31.700 -0.003 0.000 0.789 85 E N -0.845 119.353 120.200 -0.004 0.000 2.038 85 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 85 E C 1.706 178.303 176.600 -0.004 0.000 1.000 85 E CA 1.597 57.994 56.400 -0.005 0.000 0.803 85 E CB -0.245 29.452 29.700 -0.006 0.000 0.750 85 E HN 0.019 nan 8.360 nan 0.000 0.448 86 M N 0.186 119.786 119.600 -0.001 0.000 2.236 86 M HA -0.041 4.435 4.480 -0.005 0.000 0.266 86 M C 2.420 178.720 176.300 0.000 0.000 1.070 86 M CA 0.934 56.236 55.300 0.003 0.000 1.137 86 M CB -0.954 31.654 32.600 0.014 0.000 1.378 86 M HN 0.175 nan 8.290 nan 0.000 0.426 87 L N 0.229 121.450 121.223 -0.004 0.000 2.046 87 L HA -0.247 4.090 4.340 -0.005 0.000 0.208 87 L C 2.137 179.001 176.870 -0.010 0.000 1.077 87 L CA 1.119 55.954 54.840 -0.009 0.000 0.747 87 L CB -0.833 41.219 42.059 -0.012 0.000 0.896 87 L HN 0.251 nan 8.230 nan 0.000 0.432 88 D N 0.252 120.647 120.400 -0.009 0.000 2.117 88 D HA -0.169 4.468 4.640 -0.005 0.000 0.197 88 D C 2.267 178.561 176.300 -0.010 0.000 0.987 88 D CA 1.291 55.285 54.000 -0.010 0.000 0.829 88 D CB -0.135 40.660 40.800 -0.009 0.000 0.961 88 D HN 0.311 nan 8.370 nan 0.000 0.460 89 I N 1.224 121.790 120.570 -0.008 0.000 2.142 89 I HA -0.278 3.889 4.170 -0.005 0.000 0.240 89 I C 2.484 178.596 176.117 -0.009 0.000 1.078 89 I CA 1.189 62.484 61.300 -0.007 0.000 1.343 89 I CB -0.244 37.753 38.000 -0.004 0.000 1.046 89 I HN -0.070 nan 8.210 nan 0.000 0.405 90 A N -0.358 122.458 122.820 -0.007 0.000 1.978 90 A HA -0.257 4.060 4.320 -0.005 0.000 0.220 90 A C 2.399 179.972 177.584 -0.017 0.000 1.170 90 A CA 1.898 53.930 52.037 -0.009 0.000 0.636 90 A CB -1.251 17.745 19.000 -0.006 0.000 0.810 90 A HN 0.580 nan 8.150 nan 0.000 0.448 91 C N -0.320 118.970 119.300 -0.017 0.000 2.435 91 C HA -0.054 4.403 4.460 -0.005 0.000 0.279 91 C C 2.642 177.619 174.990 -0.023 0.000 1.321 91 C CA 1.188 60.194 59.018 -0.020 0.000 1.752 91 C CB -1.041 26.689 27.740 -0.018 0.000 1.959 91 C HN 0.873 nan 8.230 nan 0.000 0.500 92 E N 1.353 121.541 120.200 -0.020 0.000 2.340 92 E HA -0.069 4.278 4.350 -0.005 0.000 0.194 92 E C 1.770 178.355 176.600 -0.025 0.000 0.996 92 E CA 0.789 57.177 56.400 -0.021 0.000 0.869 92 E CB -0.305 29.385 29.700 -0.017 0.000 0.835 92 E HN 0.640 nan 8.360 nan 0.000 0.493 93 I N -0.541 120.013 120.570 -0.025 0.000 2.876 93 I HA 0.101 4.268 4.170 -0.005 0.000 0.264 93 I C 0.297 176.384 176.117 -0.051 0.000 1.204 93 I CA 0.141 61.423 61.300 -0.030 0.000 1.485 93 I CB 0.180 38.168 38.000 -0.020 0.000 1.103 93 I HN -0.103 nan 8.210 nan 0.000 0.446 94 R N 0.310 120.778 120.500 -0.053 0.000 3.267 94 R HA -0.107 4.229 4.340 -0.005 0.000 0.254 94 R C -2.180 174.042 176.300 -0.130 0.000 0.993 94 R CA 0.679 56.731 56.100 -0.080 0.000 0.670 94 R CB -2.635 27.613 30.300 -0.087 0.000 1.125 94 R HN 0.444 nan 8.270 nan 0.000 0.434 95 P HA 0.010 nan 4.420 nan 0.000 0.270 95 P C 0.742 177.969 177.300 -0.122 0.000 1.223 95 P CA 0.020 63.062 63.100 -0.097 0.000 0.785 95 P CB 0.408 32.104 31.700 -0.006 0.000 0.923 96 H N -1.192 117.882 119.070 0.005 0.000 2.319 96 H HA -0.012 4.541 4.556 -0.005 0.000 0.299 96 H C 0.507 175.837 175.328 0.004 0.000 1.092 96 H CA 1.568 57.618 56.048 0.005 0.000 1.302 96 H CB -0.039 29.728 29.762 0.007 0.000 1.373 96 H HN 0.441 nan 8.280 nan 0.000 0.497 97 D N -0.607 119.873 120.400 0.133 0.000 2.457 97 D HA 0.600 5.237 4.640 -0.005 0.000 0.240 97 D C -0.663 175.660 176.300 0.039 0.000 1.041 97 D CA -0.435 53.607 54.000 0.070 0.000 0.861 97 D CB 2.358 43.196 40.800 0.063 0.000 1.394 97 D HN 0.265 nan 8.370 nan 0.000 0.473 98 A N 0.600 123.433 122.820 0.021 0.000 2.414 98 A HA 0.561 4.878 4.320 -0.005 0.000 0.306 98 A C -1.128 176.455 177.584 -0.001 0.000 1.054 98 A CA -0.631 51.408 52.037 0.004 0.000 0.724 98 A CB 1.694 20.692 19.000 -0.003 0.000 1.267 98 A HN 0.605 nan 8.150 nan 0.000 0.418 99 C N 4.011 123.299 119.300 -0.021 0.000 2.316 99 C HA 0.628 5.085 4.460 -0.005 0.000 0.324 99 C C -0.449 174.511 174.990 -0.050 0.000 1.226 99 C CA -0.669 58.336 59.018 -0.022 0.000 1.450 99 C CB -1.174 26.549 27.740 -0.028 0.000 2.123 99 C HN 0.764 nan 8.230 nan 0.000 0.454 100 L N 7.075 128.288 121.223 -0.016 0.000 2.361 100 L HA 0.510 4.846 4.340 -0.005 0.000 0.278 100 L C 0.303 177.170 176.870 -0.004 0.000 1.113 100 L CA 0.052 54.879 54.840 -0.023 0.000 0.849 100 L CB 0.662 42.716 42.059 -0.009 0.000 1.155 100 L HN 0.635 nan 8.230 nan 0.000 0.452 101 V N 2.289 122.165 119.914 -0.063 0.000 2.914 101 V HA 0.700 4.816 4.120 -0.005 0.000 0.314 101 V C -2.572 173.511 176.094 -0.017 0.000 1.084 101 V CA -2.259 60.002 62.300 -0.064 0.000 0.963 101 V CB 1.889 33.511 31.823 -0.334 0.000 1.025 101 V HN 0.516 nan 8.190 nan 0.000 0.432 102 P HA 0.437 nan 4.420 nan 0.000 0.280 102 P C -0.362 176.967 177.300 0.048 0.000 1.244 102 P CA 0.124 63.245 63.100 0.035 0.000 0.784 102 P CB 2.109 33.855 31.700 0.076 0.000 0.913 103 E N 1.041 121.264 120.200 0.038 0.000 2.421 103 E HA 0.102 4.448 4.350 -0.005 0.000 0.209 103 E C 0.137 176.756 176.600 0.031 0.000 0.871 103 E CA 0.142 56.573 56.400 0.052 0.000 1.064 103 E CB 0.502 30.235 29.700 0.054 0.000 1.075 103 E HN 0.420 nan 8.360 nan 0.000 0.513 104 K N -0.322 120.087 120.400 0.016 0.000 2.156 104 K HA 0.433 4.750 4.320 -0.005 0.000 0.250 104 K C 0.997 177.615 176.600 0.031 0.000 0.955 104 K CA 0.037 56.335 56.287 0.019 0.000 0.855 104 K CB 1.349 33.856 32.500 0.011 0.000 1.101 104 K HN -0.086 nan 8.250 nan 0.000 0.434 105 R N 0.672 121.196 120.500 0.039 0.000 2.103 105 R HA -0.156 4.181 4.340 -0.005 0.000 0.242 105 R C 2.004 178.342 176.300 0.063 0.000 1.142 105 R CA 2.682 58.812 56.100 0.049 0.000 0.960 105 R CB -1.757 28.570 30.300 0.044 0.000 0.858 105 R HN 0.778 nan 8.270 nan 0.000 0.439 106 S N -0.126 115.615 115.700 0.069 0.000 2.603 106 S HA -0.021 4.446 4.470 -0.005 0.000 0.229 106 S C 1.270 175.973 174.600 0.171 0.000 0.972 106 S CA 1.124 59.396 58.200 0.119 0.000 0.935 106 S CB 0.116 63.390 63.200 0.123 0.000 0.769 106 S HN 0.790 nan 8.310 nan 0.000 0.536 107 E N 0.214 120.430 120.200 0.028 0.000 2.526 107 E HA 0.255 4.602 4.350 -0.005 0.000 0.208 107 E C -0.363 176.219 176.600 -0.030 0.000 0.997 107 E CA -0.191 56.110 56.400 -0.165 0.000 0.961 107 E CB 0.457 30.023 29.700 -0.223 0.000 1.030 107 E HN 0.612 nan 8.360 nan 0.000 0.483 108 L N -1.487 119.769 121.223 0.056 0.000 2.323 108 L HA 0.557 4.894 4.340 -0.005 0.000 0.265 108 L C 0.223 177.144 176.870 0.086 0.000 1.012 108 L CA -1.082 53.804 54.840 0.078 0.000 0.820 108 L CB 0.859 42.972 42.059 0.090 0.000 1.334 108 L HN -0.184 nan 8.230 nan 0.000 0.427 109 T N -2.849 111.752 114.554 0.078 0.000 2.788 109 T HA 0.315 4.662 4.350 -0.005 0.000 0.280 109 T C 1.197 175.930 174.700 0.055 0.000 0.984 109 T CA 0.215 62.351 62.100 0.060 0.000 0.972 109 T CB 0.518 69.409 68.868 0.039 0.000 1.039 109 T HN 0.874 nan 8.240 nan 0.000 0.530 110 T N -1.743 112.834 114.554 0.038 0.000 2.915 110 T HA -0.062 4.285 4.350 -0.005 0.000 0.269 110 T C 1.645 176.358 174.700 0.023 0.000 1.071 110 T CA 1.207 63.326 62.100 0.033 0.000 1.132 110 T CB -0.475 68.407 68.868 0.023 0.000 0.878 110 T HN 0.803 nan 8.240 nan 0.000 0.479 111 E N 1.419 121.621 120.200 0.003 0.000 2.208 111 E HA 0.088 4.435 4.350 -0.005 0.000 0.193 111 E C 1.711 178.308 176.600 -0.005 0.000 0.988 111 E CA 0.792 57.166 56.400 -0.044 0.000 0.828 111 E CB -0.384 29.264 29.700 -0.086 0.000 0.763 111 E HN 0.670 nan 8.360 nan 0.000 0.478 112 G N -0.385 108.474 108.800 0.099 0.000 2.229 112 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.189 112 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.189 112 G C 0.423 175.497 174.900 0.289 0.000 1.000 112 G CA -0.120 45.114 45.100 0.224 0.000 0.663 112 G HN 0.556 nan 8.290 nan 0.000 0.493 113 G N -0.274 108.625 108.800 0.166 0.000 2.634 113 G HA2 0.567 4.524 3.960 -0.005 0.000 0.255 113 G HA3 0.567 4.524 3.960 -0.005 0.000 0.255 113 G C 0.182 175.119 174.900 0.063 0.000 1.205 113 G CA -0.081 44.999 45.100 -0.032 0.000 0.884 113 G HN 0.959 nan 8.290 nan 0.000 0.549 114 L N 0.155 121.416 121.223 0.063 0.000 2.455 114 L HA 0.205 4.542 4.340 -0.005 0.000 0.272 114 L C 0.247 177.151 176.870 0.056 0.000 1.174 114 L CA -0.398 54.482 54.840 0.067 0.000 0.869 114 L CB 1.053 43.154 42.059 0.070 0.000 1.130 114 L HN 0.460 nan 8.230 nan 0.000 0.474 115 D N 3.895 124.349 120.400 0.091 0.000 2.508 115 D HA 0.062 4.698 4.640 -0.005 0.000 0.224 115 D C 1.021 177.439 176.300 0.195 0.000 1.171 115 D CA 0.025 54.113 54.000 0.146 0.000 1.006 115 D CB 0.389 41.312 40.800 0.205 0.000 1.073 115 D HN 0.410 nan 8.370 nan 0.000 0.513 116 V N 2.983 122.978 119.914 0.137 0.000 2.307 116 V HA -0.231 3.886 4.120 -0.005 0.000 0.245 116 V C 2.535 178.764 176.094 0.225 0.000 1.045 116 V CA 1.129 63.527 62.300 0.165 0.000 1.024 116 V CB -0.369 31.533 31.823 0.133 0.000 0.651 116 V HN 0.436 nan 8.190 nan 0.000 0.449 117 V N 1.150 121.162 119.914 0.163 0.000 2.317 117 V HA -0.266 3.850 4.120 -0.005 0.000 0.251 117 V C 2.532 178.694 176.094 0.113 0.000 1.065 117 V CA 2.383 64.755 62.300 0.119 0.000 1.049 117 V CB -1.389 30.462 31.823 0.046 0.000 0.651 117 V HN 0.635 nan 8.190 nan 0.000 0.450 118 G N -2.092 106.772 108.800 0.107 0.000 2.511 118 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.217 118 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.217 118 G C 1.022 175.829 174.900 -0.155 0.000 1.133 118 G CA 0.263 45.359 45.100 -0.007 0.000 0.792 118 G HN 0.652 nan 8.290 nan 0.000 0.539 119 H N -1.037 118.091 119.070 0.096 0.000 2.492 119 H HA 0.187 4.740 4.556 -0.005 0.000 0.264 119 H C 0.982 176.365 175.328 0.092 0.000 1.150 119 H CA -0.859 55.236 56.048 0.077 0.000 0.962 119 H CB 0.208 29.997 29.762 0.044 0.000 1.766 119 H HN 0.249 nan 8.280 nan 0.000 0.589 120 F N 2.539 122.529 119.950 0.067 0.000 2.063 120 F HA -0.296 4.228 4.527 -0.005 0.000 0.298 120 F C 1.828 177.650 175.800 0.037 0.000 1.109 120 F CA 1.930 59.956 58.000 0.043 0.000 1.212 120 F CB 0.149 39.158 39.000 0.015 0.000 0.973 120 F HN 0.125 nan 8.300 nan 0.000 0.480 121 D N 0.166 120.585 120.400 0.032 0.000 2.117 121 D HA -0.137 4.500 4.640 -0.005 0.000 0.198 121 D C 2.384 178.621 176.300 -0.104 0.000 0.982 121 D CA 1.444 55.400 54.000 -0.073 0.000 0.828 121 D CB -0.640 40.200 40.800 0.066 0.000 0.967 121 D HN 0.409 nan 8.370 nan 0.000 0.464 122 A N 0.871 123.678 122.820 -0.020 0.000 1.908 122 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 122 A C 2.562 180.110 177.584 -0.060 0.000 1.181 122 A CA 1.298 53.329 52.037 -0.010 0.000 0.627 122 A CB -0.768 18.270 19.000 0.064 0.000 0.818 122 A HN 0.146 nan 8.150 nan 0.000 0.445 123 V N -0.119 119.745 119.914 -0.082 0.000 2.427 123 V HA -0.218 3.899 4.120 -0.005 0.000 0.248 123 V C 2.618 178.594 176.094 -0.196 0.000 1.051 123 V CA 2.160 64.392 62.300 -0.113 0.000 1.048 123 V CB -0.819 30.958 31.823 -0.076 0.000 0.666 123 V HN 0.674 nan 8.190 nan 0.000 0.456 124 R N 0.441 120.725 120.500 -0.359 0.000 2.073 124 R HA -0.157 4.180 4.340 -0.005 0.000 0.234 124 R C 2.322 178.506 176.300 -0.194 0.000 1.134 124 R CA 1.685 57.565 56.100 -0.368 0.000 0.952 124 R CB -0.475 29.472 30.300 -0.587 0.000 0.850 124 R HN 0.461 nan 8.270 nan 0.000 0.433 125 A N 0.773 123.503 122.820 -0.151 0.000 1.908 125 A HA -0.140 4.177 4.320 -0.005 0.000 0.218 125 A C 2.370 179.913 177.584 -0.069 0.000 1.181 125 A CA 1.821 53.806 52.037 -0.086 0.000 0.627 125 A CB -0.871 18.093 19.000 -0.060 0.000 0.818 125 A HN 0.559 nan 8.150 nan 0.000 0.445 126 A N -1.254 121.524 122.820 -0.070 0.000 1.969 126 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 126 A C 2.254 179.808 177.584 -0.050 0.000 1.169 126 A CA 1.621 53.627 52.037 -0.051 0.000 0.635 126 A CB -1.140 17.833 19.000 -0.045 0.000 0.810 126 A HN 0.612 nan 8.150 nan 0.000 0.445 127 C N -0.790 118.470 119.300 -0.067 0.000 2.457 127 C HA -0.011 4.446 4.460 -0.005 0.000 0.278 127 C C 2.687 177.649 174.990 -0.047 0.000 1.309 127 C CA 1.327 60.311 59.018 -0.056 0.000 1.735 127 C CB -0.877 26.820 27.740 -0.071 0.000 1.992 127 C HN 0.799 nan 8.230 nan 0.000 0.493 128 K N 1.145 121.513 120.400 -0.054 0.000 2.062 128 K HA -0.180 4.137 4.320 -0.005 0.000 0.205 128 K C 2.163 178.744 176.600 -0.032 0.000 1.051 128 K CA 1.480 57.742 56.287 -0.041 0.000 0.941 128 K CB -0.437 32.036 32.500 -0.044 0.000 0.719 128 K HN 0.544 nan 8.250 nan 0.000 0.440 129 Q N 0.546 120.326 119.800 -0.033 0.000 2.061 129 Q HA -0.179 4.158 4.340 -0.005 0.000 0.204 129 Q C 2.077 178.063 176.000 -0.023 0.000 0.984 129 Q CA 1.947 57.734 55.803 -0.026 0.000 0.846 129 Q CB -0.117 28.606 28.738 -0.025 0.000 0.902 129 Q HN 0.450 nan 8.270 nan 0.000 0.421 130 L N -0.046 121.162 121.223 -0.024 0.000 2.093 130 L HA -0.117 4.219 4.340 -0.005 0.000 0.208 130 L C 2.565 179.425 176.870 -0.017 0.000 1.085 130 L CA 0.856 55.684 54.840 -0.020 0.000 0.755 130 L CB -0.546 41.502 42.059 -0.019 0.000 0.904 130 L HN 0.306 nan 8.230 nan 0.000 0.435 131 A N -0.261 122.548 122.820 -0.018 0.000 1.930 131 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 131 A C 1.839 179.415 177.584 -0.013 0.000 1.175 131 A CA 1.753 53.782 52.037 -0.013 0.000 0.627 131 A CB -0.431 18.561 19.000 -0.015 0.000 0.815 131 A HN 0.309 nan 8.150 nan 0.000 0.443 132 D N 0.074 120.465 120.400 -0.015 0.000 2.218 132 D HA 0.009 4.646 4.640 -0.005 0.000 0.204 132 D C 1.754 178.045 176.300 -0.014 0.000 0.976 132 D CA 1.289 55.281 54.000 -0.014 0.000 0.853 132 D CB -0.191 40.600 40.800 -0.015 0.000 0.939 132 D HN 0.431 nan 8.370 nan 0.000 0.481 133 A N -0.543 122.267 122.820 -0.017 0.000 2.278 133 A HA 0.453 4.770 4.320 -0.005 0.000 0.212 133 A C 1.700 179.271 177.584 -0.021 0.000 1.213 133 A CA 0.789 52.814 52.037 -0.020 0.000 0.840 133 A CB -0.331 18.656 19.000 -0.022 0.000 0.866 133 A HN 0.203 nan 8.150 nan 0.000 0.489 134 G N -1.318 107.473 108.800 -0.016 0.000 2.143 134 G HA2 -0.206 3.750 3.960 -0.005 0.000 0.248 134 G HA3 -0.206 3.750 3.960 -0.005 0.000 0.248 134 G C 0.145 175.038 174.900 -0.011 0.000 0.991 134 G CA 0.288 45.381 45.100 -0.012 0.000 0.689 134 G HN 0.787 nan 8.290 nan 0.000 0.522 135 V N 1.074 120.981 119.914 -0.012 0.000 2.509 135 V HA 0.472 4.589 4.120 -0.005 0.000 0.284 135 V C 1.053 177.151 176.094 0.006 0.000 1.047 135 V CA -0.785 61.512 62.300 -0.005 0.000 0.952 135 V CB 1.685 33.501 31.823 -0.012 0.000 0.988 135 V HN 0.409 nan 8.190 nan 0.000 0.469 136 R N 3.783 124.296 120.500 0.021 0.000 2.216 136 R HA 0.462 4.799 4.340 -0.005 0.000 0.332 136 R C -1.261 175.051 176.300 0.019 0.000 1.056 136 R CA -0.271 55.843 56.100 0.023 0.000 0.901 136 R CB 0.992 31.314 30.300 0.036 0.000 1.039 136 R HN 0.564 nan 8.270 nan 0.000 0.456 137 V N 3.423 123.344 119.914 0.012 0.000 2.427 137 V HA 0.226 4.343 4.120 -0.005 0.000 0.286 137 V C 0.301 176.404 176.094 0.016 0.000 1.034 137 V CA -0.421 61.884 62.300 0.009 0.000 0.893 137 V CB 1.497 33.318 31.823 -0.003 0.000 0.982 137 V HN 0.748 nan 8.190 nan 0.000 0.452 138 S N 4.748 120.460 115.700 0.020 0.000 2.593 138 S HA 0.790 5.257 4.470 -0.005 0.000 0.297 138 S C -0.801 173.821 174.600 0.037 0.000 1.112 138 S CA -0.634 57.585 58.200 0.031 0.000 1.043 138 S CB 0.885 64.109 63.200 0.039 0.000 1.054 138 S HN 0.564 nan 8.310 nan 0.000 0.516 139 L N 4.083 125.335 121.223 0.048 0.000 2.319 139 L HA 0.498 4.835 4.340 -0.005 0.000 0.281 139 L C -0.697 176.227 176.870 0.089 0.000 1.005 139 L CA -0.684 54.191 54.840 0.059 0.000 0.828 139 L CB 1.296 43.377 42.059 0.036 0.000 1.227 139 L HN 0.675 nan 8.230 nan 0.000 0.415 140 F N 6.540 126.466 119.950 -0.040 0.000 2.471 140 F HA 0.560 5.084 4.527 -0.005 0.000 0.365 140 F C 0.069 175.849 175.800 -0.033 0.000 1.095 140 F CA -0.381 57.587 58.000 -0.053 0.000 1.174 140 F CB 0.320 39.263 39.000 -0.096 0.000 1.105 140 F HN 0.351 nan 8.300 nan 0.000 0.535 141 I N 2.069 122.294 120.570 -0.575 0.000 3.102 141 I HA 0.475 4.641 4.170 -0.005 0.000 0.310 141 I C -1.233 174.653 176.117 -0.385 0.000 1.246 141 I CA -1.264 59.804 61.300 -0.386 0.000 0.979 141 I CB 1.840 39.752 38.000 -0.147 0.000 1.267 141 I HN 0.224 nan 8.210 nan 0.000 0.451 142 D N 3.598 123.869 120.400 -0.216 0.000 2.357 142 D HA 0.210 4.847 4.640 -0.005 0.000 0.242 142 D C -2.112 174.122 176.300 -0.111 0.000 1.153 142 D CA -1.110 52.806 54.000 -0.139 0.000 0.918 142 D CB 0.639 41.386 40.800 -0.089 0.000 1.181 142 D HN 0.419 nan 8.370 nan 0.000 0.435 143 P HA 0.148 nan 4.420 nan 0.000 0.237 143 P C -0.765 176.495 177.300 -0.067 0.000 1.723 143 P CA -0.010 63.040 63.100 -0.082 0.000 0.882 143 P CB 0.025 31.675 31.700 -0.084 0.000 1.810 144 D N 0.243 120.609 120.400 -0.058 0.000 2.278 144 D HA 0.225 4.862 4.640 -0.005 0.000 0.245 144 D C 1.560 177.839 176.300 -0.035 0.000 1.052 144 D CA -0.356 53.618 54.000 -0.043 0.000 0.834 144 D CB 1.386 42.165 40.800 -0.035 0.000 1.194 144 D HN 0.027 nan 8.370 nan 0.000 0.481 145 E N 1.815 121.995 120.200 -0.033 0.000 2.085 145 E HA -0.203 4.144 4.350 -0.005 0.000 0.194 145 E C 1.850 178.440 176.600 -0.017 0.000 0.994 145 E CA 1.883 58.266 56.400 -0.028 0.000 0.801 145 E CB -0.493 29.189 29.700 -0.030 0.000 0.743 145 E HN 0.541 nan 8.360 nan 0.000 0.453 146 A N 0.319 123.130 122.820 -0.015 0.000 1.908 146 A HA -0.241 4.075 4.320 -0.005 0.000 0.218 146 A C 2.320 179.907 177.584 0.006 0.000 1.181 146 A CA 1.822 53.854 52.037 -0.009 0.000 0.627 146 A CB -0.215 18.779 19.000 -0.011 0.000 0.818 146 A HN 0.469 nan 8.150 nan 0.000 0.445 147 Q N -0.480 119.323 119.800 0.005 0.000 2.172 147 Q HA -0.019 4.318 4.340 -0.005 0.000 0.200 147 Q C 2.122 178.138 176.000 0.026 0.000 0.964 147 Q CA 1.132 56.946 55.803 0.019 0.000 0.855 147 Q CB -0.352 28.385 28.738 -0.002 0.000 0.918 147 Q HN 0.788 nan 8.270 nan 0.000 0.444 148 I N 0.346 120.921 120.570 0.008 0.000 2.252 148 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 148 I C 2.448 178.596 176.117 0.053 0.000 1.102 148 I CA 0.991 62.300 61.300 0.015 0.000 1.385 148 I CB -0.177 37.814 38.000 -0.015 0.000 1.064 148 I HN 0.117 nan 8.210 nan 0.000 0.414 149 R N 0.768 121.295 120.500 0.045 0.000 2.075 149 R HA -0.097 4.239 4.340 -0.005 0.000 0.232 149 R C 2.465 178.839 176.300 0.124 0.000 1.126 149 R CA 1.448 57.595 56.100 0.078 0.000 0.963 149 R CB -0.447 29.873 30.300 0.034 0.000 0.858 149 R HN 0.348 nan 8.270 nan 0.000 0.435 150 A N 1.270 124.148 122.820 0.097 0.000 1.930 150 A HA -0.078 4.238 4.320 -0.005 0.000 0.217 150 A C 2.363 180.085 177.584 0.230 0.000 1.175 150 A CA 1.538 53.666 52.037 0.153 0.000 0.627 150 A CB -0.565 18.520 19.000 0.142 0.000 0.815 150 A HN 0.388 nan 8.150 nan 0.000 0.443 151 A N -0.486 122.428 122.820 0.156 0.000 1.865 151 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 151 A C 2.030 179.698 177.584 0.140 0.000 1.191 151 A CA 2.254 54.366 52.037 0.125 0.000 0.623 151 A CB -1.056 17.993 19.000 0.082 0.000 0.826 151 A HN 0.780 nan 8.150 nan 0.000 0.444 152 H N 0.068 119.175 119.070 0.062 0.000 2.353 152 H HA -0.132 4.420 4.556 -0.005 0.000 0.298 152 H C 1.785 177.165 175.328 0.087 0.000 1.103 152 H CA 2.104 58.184 56.048 0.054 0.000 1.293 152 H CB -0.015 29.767 29.762 0.034 0.000 1.372 152 H HN 0.442 nan 8.280 nan 0.000 0.501 153 E N -0.490 119.721 120.200 0.018 0.000 2.274 153 E HA -0.099 4.247 4.350 -0.005 0.000 0.194 153 E C 2.253 178.959 176.600 0.176 0.000 0.996 153 E CA 1.278 57.708 56.400 0.051 0.000 0.840 153 E CB -0.328 29.471 29.700 0.165 0.000 0.772 153 E HN 0.804 nan 8.360 nan 0.000 0.491 154 T N -2.536 112.092 114.554 0.124 0.000 2.962 154 T HA 0.017 4.364 4.350 -0.005 0.000 0.270 154 T C 1.643 176.285 174.700 -0.097 0.000 1.088 154 T CA 1.219 63.253 62.100 -0.110 0.000 1.127 154 T CB -0.030 68.757 68.868 -0.135 0.000 0.883 154 T HN 0.256 nan 8.240 nan 0.000 0.493 155 G N 1.041 109.796 108.800 -0.075 0.000 2.176 155 G HA2 0.020 3.976 3.960 -0.005 0.000 0.232 155 G HA3 0.020 3.976 3.960 -0.005 0.000 0.232 155 G C 0.231 175.109 174.900 -0.037 0.000 0.986 155 G CA -0.096 44.960 45.100 -0.073 0.000 0.643 155 G HN 1.194 nan 8.290 nan 0.000 0.522 156 A N 0.977 123.784 122.820 -0.022 0.000 2.450 156 A HA 0.672 4.989 4.320 -0.005 0.000 0.255 156 A C -0.038 177.561 177.584 0.026 0.000 1.096 156 A CA -0.327 51.709 52.037 -0.001 0.000 0.778 156 A CB 0.630 19.631 19.000 0.002 0.000 1.031 156 A HN 0.152 nan 8.150 nan 0.000 0.494 157 P HA 0.047 nan 4.420 nan 0.000 0.231 157 P C -0.037 177.287 177.300 0.038 0.000 1.168 157 P CA 0.726 63.849 63.100 0.037 0.000 0.779 157 P CB 0.073 31.789 31.700 0.027 0.000 0.844 158 V N 1.548 121.482 119.914 0.033 0.000 2.823 158 V HA 0.458 4.575 4.120 -0.005 0.000 0.312 158 V C 0.246 176.359 176.094 0.032 0.000 1.072 158 V CA -1.087 61.230 62.300 0.030 0.000 0.937 158 V CB 2.419 34.258 31.823 0.027 0.000 1.013 158 V HN -0.064 nan 8.190 nan 0.000 0.430 159 I N -0.267 120.318 120.570 0.025 0.000 2.689 159 I HA 0.791 4.958 4.170 -0.005 0.000 0.299 159 I C -0.717 175.415 176.117 0.024 0.000 1.059 159 I CA -0.606 60.707 61.300 0.021 0.000 1.055 159 I CB 2.371 40.374 38.000 0.005 0.000 1.243 159 I HN 0.715 nan 8.210 nan 0.000 0.425 160 E N 5.435 125.659 120.200 0.039 0.000 2.165 160 E HA 0.508 4.854 4.350 -0.005 0.000 0.266 160 E C -1.534 175.059 176.600 -0.012 0.000 0.889 160 E CA -0.774 55.667 56.400 0.068 0.000 0.756 160 E CB 1.853 31.661 29.700 0.180 0.000 1.131 160 E HN 0.663 nan 8.360 nan 0.000 0.411 161 L N 3.653 124.862 121.223 -0.023 0.000 2.349 161 L HA 0.194 4.531 4.340 -0.005 0.000 0.275 161 L C 0.391 177.239 176.870 -0.037 0.000 1.115 161 L CA -0.716 54.074 54.840 -0.082 0.000 0.820 161 L CB 0.602 42.625 42.059 -0.060 0.000 1.135 161 L HN 0.539 nan 8.230 nan 0.000 0.445 162 H N 2.427 121.323 119.070 -0.290 0.000 3.089 162 H HA 0.049 4.602 4.556 -0.005 0.000 0.262 162 H C 0.627 175.945 175.328 -0.018 0.000 1.160 162 H CA -0.421 55.501 56.048 -0.211 0.000 1.482 162 H CB 0.527 30.045 29.762 -0.408 0.000 1.511 162 H HN 0.637 nan 8.280 nan 0.000 0.483 163 T N 0.344 115.132 114.554 0.389 0.000 3.219 163 T HA 0.084 4.430 4.350 -0.005 0.000 0.249 163 T C 2.094 177.010 174.700 0.361 0.000 1.099 163 T CA 0.150 62.426 62.100 0.293 0.000 0.988 163 T CB 0.153 69.167 68.868 0.242 0.000 0.999 163 T HN 0.538 nan 8.240 nan 0.000 0.550 164 G N 1.890 110.943 108.800 0.422 0.000 2.408 164 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.217 164 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.217 164 G C 1.789 176.752 174.900 0.104 0.000 1.150 164 G CA 0.006 45.317 45.100 0.353 0.000 0.776 164 G HN 0.447 nan 8.290 nan 0.000 0.542 165 R N -1.180 119.306 120.500 -0.022 0.000 2.090 165 R HA 0.006 4.343 4.340 -0.005 0.000 0.228 165 R C 2.215 178.548 176.300 0.056 0.000 1.110 165 R CA 0.950 57.044 56.100 -0.010 0.000 0.973 165 R CB -0.421 29.852 30.300 -0.045 0.000 0.869 165 R HN 0.536 nan 8.270 nan 0.000 0.440 166 Y N 0.912 121.214 120.300 0.003 0.000 2.097 166 Y HA -0.291 4.256 4.550 -0.006 0.000 0.282 166 Y C 2.192 178.092 175.900 0.001 0.000 1.152 166 Y CA 1.758 59.874 58.100 0.027 0.000 1.136 166 Y CB -0.309 38.189 38.460 0.063 0.000 0.975 166 Y HN 0.053 nan 8.280 nan 0.000 0.498 167 A N 0.058 122.853 122.820 -0.042 0.000 1.902 167 A HA -0.194 4.123 4.320 -0.005 0.000 0.217 167 A C 1.585 179.069 177.584 -0.167 0.000 1.181 167 A CA 2.085 54.019 52.037 -0.172 0.000 0.623 167 A CB -0.771 18.235 19.000 0.009 0.000 0.818 167 A HN 0.587 nan 8.150 nan 0.000 0.443 168 D N -0.247 120.089 120.400 -0.108 0.000 2.340 168 D HA 0.351 4.988 4.640 -0.005 0.000 0.220 168 D C 0.803 176.892 176.300 -0.353 0.000 1.039 168 D CA 0.675 54.573 54.000 -0.170 0.000 0.866 168 D CB -0.196 40.553 40.800 -0.086 0.000 0.913 168 D HN 0.475 nan 8.370 nan 0.000 0.523 169 A N 0.576 123.241 122.820 -0.259 0.000 2.587 169 A HA -0.086 4.230 4.320 -0.005 0.000 0.235 169 A C 0.825 178.241 177.584 -0.280 0.000 1.044 169 A CA 0.385 52.291 52.037 -0.218 0.000 0.754 169 A CB 0.116 19.038 19.000 -0.130 0.000 0.968 169 A HN 0.337 nan 8.150 nan 0.000 0.509 170 H N 1.022 120.082 119.070 -0.015 0.000 2.562 170 H HA 0.056 4.609 4.556 -0.006 0.000 0.267 170 H C -0.181 175.140 175.328 -0.010 0.000 0.959 170 H CA 1.079 57.122 56.048 -0.008 0.000 1.204 170 H CB 0.491 30.253 29.762 -0.001 0.000 1.430 170 H HN 0.902 nan 8.280 nan 0.000 0.545 171 D N -1.470 118.977 120.400 0.078 0.000 2.596 171 D HA 0.291 4.927 4.640 -0.005 0.000 0.262 171 D C 0.634 176.942 176.300 0.014 0.000 1.210 171 D CA -0.540 53.485 54.000 0.041 0.000 0.873 171 D CB 1.508 42.337 40.800 0.049 0.000 1.408 171 D HN -0.091 nan 8.370 nan 0.000 0.441 172 A N 0.490 123.314 122.820 0.007 0.000 1.940 172 A HA -0.023 4.293 4.320 -0.005 0.000 0.219 172 A C 2.136 179.730 177.584 0.018 0.000 1.176 172 A CA 2.608 54.646 52.037 0.001 0.000 0.631 172 A CB -0.991 18.009 19.000 -0.001 0.000 0.814 172 A HN 0.686 nan 8.150 nan 0.000 0.446 173 A N -0.623 122.213 122.820 0.026 0.000 1.873 173 A HA -0.176 4.141 4.320 -0.005 0.000 0.215 173 A C 2.071 179.685 177.584 0.049 0.000 1.186 173 A CA 1.710 53.768 52.037 0.036 0.000 0.616 173 A CB -0.533 18.486 19.000 0.031 0.000 0.823 173 A HN 0.627 nan 8.150 nan 0.000 0.442 174 E N -0.737 119.493 120.200 0.049 0.000 2.106 174 E HA -0.251 4.096 4.350 -0.005 0.000 0.192 174 E C 2.208 178.849 176.600 0.068 0.000 0.984 174 E CA 1.302 57.738 56.400 0.060 0.000 0.806 174 E CB -0.104 29.638 29.700 0.070 0.000 0.750 174 E HN 0.762 nan 8.360 nan 0.000 0.458 175 Q N 0.021 119.846 119.800 0.042 0.000 2.079 175 Q HA -0.200 4.136 4.340 -0.005 0.000 0.200 175 Q C 2.311 178.428 176.000 0.195 0.000 0.974 175 Q CA 1.269 57.101 55.803 0.048 0.000 0.840 175 Q CB 0.080 28.772 28.738 -0.076 0.000 0.898 175 Q HN 0.159 nan 8.270 nan 0.000 0.430 176 Q N 0.408 120.293 119.800 0.143 0.000 2.079 176 Q HA -0.169 4.168 4.340 -0.005 0.000 0.200 176 Q C 1.999 178.137 176.000 0.229 0.000 0.974 176 Q CA 1.428 57.347 55.803 0.193 0.000 0.840 176 Q CB -0.025 28.776 28.738 0.105 0.000 0.898 176 Q HN 0.295 nan 8.270 nan 0.000 0.430 177 R N 0.084 120.674 120.500 0.149 0.000 2.080 177 R HA -0.140 4.196 4.340 -0.005 0.000 0.236 177 R C 2.164 178.537 176.300 0.121 0.000 1.137 177 R CA 1.605 57.772 56.100 0.112 0.000 0.943 177 R CB 0.047 30.393 30.300 0.076 0.000 0.846 177 R HN 0.195 nan 8.270 nan 0.000 0.431 178 E N -0.253 120.041 120.200 0.157 0.000 2.106 178 E HA -0.200 4.146 4.350 -0.005 0.000 0.192 178 E C 1.725 178.438 176.600 0.188 0.000 0.984 178 E CA 0.864 57.360 56.400 0.159 0.000 0.806 178 E CB -0.299 29.514 29.700 0.188 0.000 0.750 178 E HN 0.303 nan 8.360 nan 0.000 0.458 179 F N 2.314 122.360 119.950 0.159 0.000 2.161 179 F HA -0.204 4.319 4.527 -0.006 0.000 0.300 179 F C 2.178 177.960 175.800 -0.031 0.000 1.089 179 F CA 1.606 59.624 58.000 0.030 0.000 1.282 179 F CB 0.039 39.098 39.000 0.099 0.000 1.010 179 F HN -0.071 nan 8.300 nan 0.000 0.485 180 E N 0.287 120.450 120.200 -0.062 0.000 2.106 180 E HA -0.146 4.201 4.350 -0.005 0.000 0.192 180 E C 2.345 178.825 176.600 -0.200 0.000 0.984 180 E CA 1.237 57.537 56.400 -0.168 0.000 0.806 180 E CB -0.152 29.549 29.700 0.002 0.000 0.750 180 E HN 0.360 nan 8.360 nan 0.000 0.458 181 R N -0.315 120.114 120.500 -0.119 0.000 2.091 181 R HA -0.146 4.190 4.340 -0.005 0.000 0.238 181 R C 2.230 178.431 176.300 -0.165 0.000 1.136 181 R CA 1.527 57.562 56.100 -0.109 0.000 0.959 181 R CB -0.433 29.832 30.300 -0.058 0.000 0.856 181 R HN 0.198 nan 8.270 nan 0.000 0.437 182 I N 0.591 121.025 120.570 -0.227 0.000 2.202 182 I HA -0.231 3.936 4.170 -0.005 0.000 0.242 182 I C 2.560 178.489 176.117 -0.313 0.000 1.091 182 I CA 1.500 62.646 61.300 -0.257 0.000 1.368 182 I CB -0.487 37.331 38.000 -0.304 0.000 1.058 182 I HN 0.140 nan 8.210 nan 0.000 0.410 183 A N 0.297 122.821 122.820 -0.493 0.000 1.940 183 A HA -0.258 4.059 4.320 -0.005 0.000 0.219 183 A C 2.467 179.902 177.584 -0.248 0.000 1.176 183 A CA 2.637 54.410 52.037 -0.441 0.000 0.631 183 A CB -1.405 17.220 19.000 -0.624 0.000 0.814 183 A HN 0.543 nan 8.150 nan 0.000 0.446 184 T N -3.382 111.048 114.554 -0.207 0.000 3.014 184 T HA 0.152 4.499 4.350 -0.005 0.000 0.263 184 T C 1.870 176.502 174.700 -0.114 0.000 1.078 184 T CA 1.289 63.309 62.100 -0.134 0.000 1.135 184 T CB -0.573 68.232 68.868 -0.105 0.000 0.895 184 T HN 0.377 nan 8.240 nan 0.000 0.480 185 G N 1.494 110.219 108.800 -0.124 0.000 2.421 185 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.216 185 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.216 185 G C 1.590 176.433 174.900 -0.095 0.000 1.171 185 G CA 0.995 46.034 45.100 -0.102 0.000 0.775 185 G HN 0.459 nan 8.290 nan 0.000 0.543 186 V N 1.349 121.195 119.914 -0.113 0.000 2.255 186 V HA -0.188 3.928 4.120 -0.005 0.000 0.247 186 V C 2.627 178.671 176.094 -0.082 0.000 1.051 186 V CA 2.251 64.494 62.300 -0.096 0.000 1.018 186 V CB -0.477 31.279 31.823 -0.110 0.000 0.641 186 V HN 0.276 nan 8.190 nan 0.000 0.445 187 D N 0.337 120.683 120.400 -0.089 0.000 2.106 187 D HA -0.186 4.451 4.640 -0.005 0.000 0.191 187 D C 2.248 178.506 176.300 -0.070 0.000 0.997 187 D CA 1.876 55.831 54.000 -0.074 0.000 0.834 187 D CB -0.434 40.321 40.800 -0.074 0.000 0.956 187 D HN 0.432 nan 8.370 nan 0.000 0.448 188 A N 0.750 123.527 122.820 -0.072 0.000 1.917 188 A HA -0.116 4.201 4.320 -0.005 0.000 0.219 188 A C 2.385 179.925 177.584 -0.073 0.000 1.182 188 A CA 2.450 54.446 52.037 -0.069 0.000 0.633 188 A CB -1.092 17.869 19.000 -0.064 0.000 0.819 188 A HN 0.337 nan 8.150 nan 0.000 0.448 189 G N -0.453 108.308 108.800 -0.066 0.000 2.394 189 G HA2 -0.091 3.865 3.960 -0.005 0.000 0.215 189 G HA3 -0.091 3.865 3.960 -0.005 0.000 0.215 189 G C 1.517 176.380 174.900 -0.060 0.000 1.165 189 G CA 0.956 46.021 45.100 -0.057 0.000 0.784 189 G HN 0.463 nan 8.290 nan 0.000 0.535 190 I N 1.486 122.022 120.570 -0.057 0.000 2.394 190 I HA -0.134 4.032 4.170 -0.005 0.000 0.251 190 I C 3.206 179.286 176.117 -0.063 0.000 1.136 190 I CA 0.789 62.058 61.300 -0.051 0.000 1.425 190 I CB -0.058 37.914 38.000 -0.046 0.000 1.079 190 I HN 0.230 nan 8.210 nan 0.000 0.425 191 A N 0.553 123.329 122.820 -0.073 0.000 1.978 191 A HA -0.136 4.180 4.320 -0.005 0.000 0.220 191 A C 2.095 179.607 177.584 -0.121 0.000 1.170 191 A CA 1.428 53.416 52.037 -0.083 0.000 0.636 191 A CB -0.653 18.300 19.000 -0.078 0.000 0.810 191 A HN 0.462 nan 8.150 nan 0.000 0.448 192 L N -1.546 119.576 121.223 -0.167 0.000 2.607 192 L HA 0.277 4.613 4.340 -0.005 0.000 0.228 192 L C 1.553 178.293 176.870 -0.217 0.000 1.123 192 L CA 0.477 55.124 54.840 -0.321 0.000 0.890 192 L CB 0.058 41.801 42.059 -0.525 0.000 1.103 192 L HN 0.543 nan 8.230 nan 0.000 0.468 193 G N 0.342 109.087 108.800 -0.091 0.000 2.157 193 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.248 193 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.248 193 G C 0.156 175.063 174.900 0.011 0.000 0.979 193 G CA -0.257 44.830 45.100 -0.022 0.000 0.650 193 G HN 0.209 nan 8.290 nan 0.000 0.529 194 L N 0.309 121.534 121.223 0.003 0.000 2.371 194 L HA 0.441 4.778 4.340 -0.005 0.000 0.272 194 L C 1.042 177.916 176.870 0.006 0.000 1.124 194 L CA -0.555 54.300 54.840 0.025 0.000 0.816 194 L CB 0.987 43.063 42.059 0.030 0.000 1.129 194 L HN 0.072 nan 8.230 nan 0.000 0.448 195 K N 1.573 121.981 120.400 0.013 0.000 2.270 195 K HA 0.419 4.736 4.320 -0.005 0.000 0.276 195 K C -0.999 175.602 176.600 0.002 0.000 1.023 195 K CA -0.322 55.968 56.287 0.005 0.000 0.955 195 K CB 1.493 33.998 32.500 0.009 0.000 0.975 195 K HN 0.360 nan 8.250 nan 0.000 0.471 196 V N 4.649 124.559 119.914 -0.007 0.000 2.588 196 V HA 0.433 4.550 4.120 -0.005 0.000 0.304 196 V C -1.308 174.781 176.094 -0.007 0.000 1.042 196 V CA -0.670 61.623 62.300 -0.011 0.000 0.877 196 V CB 1.664 33.470 31.823 -0.028 0.000 0.996 196 V HN 0.850 nan 8.190 nan 0.000 0.425 197 N N 3.934 122.637 118.700 0.005 0.000 2.619 197 N HA 0.986 5.722 4.740 -0.005 0.000 0.294 197 N C -0.432 175.093 175.510 0.025 0.000 1.279 197 N CA 0.096 53.156 53.050 0.017 0.000 0.867 197 N CB 2.083 40.591 38.487 0.035 0.000 1.329 197 N HN 1.061 nan 8.380 nan 0.000 0.557 198 A N -2.131 120.714 122.820 0.043 0.000 2.493 198 A HA 0.778 5.095 4.320 -0.005 0.000 0.300 198 A C 0.075 177.717 177.584 0.097 0.000 1.152 198 A CA 0.126 52.206 52.037 0.071 0.000 0.643 198 A CB 0.811 19.827 19.000 0.027 0.000 1.316 198 A HN 0.841 nan 8.150 nan 0.000 0.469 199 G N -1.578 107.305 108.800 0.139 0.000 3.509 199 G HA2 0.063 4.020 3.960 -0.005 0.000 0.220 199 G HA3 0.063 4.020 3.960 -0.005 0.000 0.220 199 G C 0.031 175.026 174.900 0.159 0.000 0.951 199 G CA 0.323 45.493 45.100 0.117 0.000 0.844 199 G HN 1.425 nan 8.290 nan 0.000 0.568 200 H N 0.766 119.926 119.070 0.151 0.000 3.046 200 H HA 0.415 4.968 4.556 -0.006 0.000 0.303 200 H C 1.571 177.007 175.328 0.180 0.000 1.002 200 H CA 1.802 57.949 56.048 0.165 0.000 1.460 200 H CB 0.570 30.464 29.762 0.220 0.000 1.493 200 H HN 1.125 nan 8.280 nan 0.000 0.559 201 G N 4.136 112.896 108.800 -0.066 0.000 2.168 201 G HA2 -0.290 3.666 3.960 -0.005 0.000 0.263 201 G HA3 -0.290 3.666 3.960 -0.005 0.000 0.263 201 G C 0.160 175.060 174.900 -0.000 0.000 0.977 201 G CA 0.367 45.480 45.100 0.021 0.000 0.659 201 G HN 0.615 nan 8.290 nan 0.000 0.533 202 L N 0.828 122.061 121.223 0.016 0.000 2.397 202 L HA 0.660 4.996 4.340 -0.005 0.000 0.271 202 L C 0.954 177.796 176.870 -0.045 0.000 1.148 202 L CA -0.453 54.355 54.840 -0.054 0.000 0.825 202 L CB 0.728 42.793 42.059 0.010 0.000 1.117 202 L HN 0.606 nan 8.230 nan 0.000 0.456 203 H N -0.339 118.731 119.070 -0.000 0.000 3.161 203 H HA 0.270 4.823 4.556 -0.006 0.000 0.285 203 H C -0.304 174.964 175.328 -0.100 0.000 1.588 203 H CA -0.940 55.086 56.048 -0.037 0.000 1.218 203 H CB 0.205 30.018 29.762 0.084 0.000 1.841 203 H HN 0.297 nan 8.280 nan 0.000 0.623 204 Y N -0.400 120.016 120.300 0.193 0.000 2.616 204 Y HA 0.030 4.577 4.550 -0.006 0.000 0.296 204 Y C 1.829 177.773 175.900 0.073 0.000 1.154 204 Y CA 1.511 59.625 58.100 0.023 0.000 1.325 204 Y CB 0.155 38.505 38.460 -0.184 0.000 1.007 204 Y HN 0.836 nan 8.280 nan 0.000 0.542 205 T N -4.317 110.440 114.554 0.337 0.000 3.040 205 T HA 0.070 4.417 4.350 -0.005 0.000 0.266 205 T C 0.945 175.764 174.700 0.199 0.000 1.005 205 T CA 0.312 62.538 62.100 0.210 0.000 0.906 205 T CB -0.277 68.663 68.868 0.121 0.000 1.082 205 T HN 0.298 nan 8.240 nan 0.000 0.531 206 N N 0.441 119.252 118.700 0.185 0.000 2.171 206 N HA 0.172 4.908 4.740 -0.005 0.000 0.212 206 N C 1.250 176.849 175.510 0.149 0.000 1.184 206 N CA -0.164 52.925 53.050 0.066 0.000 0.888 206 N CB 0.058 38.422 38.487 -0.205 0.000 1.038 206 N HN 0.206 nan 8.380 nan 0.000 0.517 207 V N 0.388 120.343 119.914 0.069 0.000 2.719 207 V HA -0.100 4.017 4.120 -0.005 0.000 0.252 207 V C 1.734 177.847 176.094 0.031 0.000 1.065 207 V CA 1.692 64.010 62.300 0.031 0.000 1.086 207 V CB -0.244 31.547 31.823 -0.054 0.000 0.700 207 V HN 0.139 nan 8.190 nan 0.000 0.467 208 Q N 0.735 120.557 119.800 0.036 0.000 2.050 208 Q HA -0.069 4.268 4.340 -0.005 0.000 0.202 208 Q C 2.359 178.369 176.000 0.017 0.000 0.980 208 Q CA 2.189 58.003 55.803 0.019 0.000 0.840 208 Q CB -0.781 27.966 28.738 0.016 0.000 0.898 208 Q HN 0.685 nan 8.270 nan 0.000 0.424 209 A N 0.451 123.280 122.820 0.015 0.000 1.940 209 A HA -0.171 4.145 4.320 -0.005 0.000 0.219 209 A C 1.922 179.561 177.584 0.092 0.000 1.176 209 A CA 1.311 53.324 52.037 -0.041 0.000 0.631 209 A CB -0.525 18.352 19.000 -0.205 0.000 0.814 209 A HN 0.296 nan 8.150 nan 0.000 0.446 210 I N -0.466 120.135 120.570 0.053 0.000 2.333 210 I HA -0.126 4.041 4.170 -0.005 0.000 0.246 210 I C 2.875 179.002 176.117 0.016 0.000 1.106 210 I CA 1.300 62.610 61.300 0.018 0.000 1.411 210 I CB -1.555 36.398 38.000 -0.080 0.000 1.082 210 I HN 0.347 nan 8.210 nan 0.000 0.420 211 A N 0.948 123.775 122.820 0.011 0.000 2.019 211 A HA -0.037 4.279 4.320 -0.005 0.000 0.219 211 A C 2.409 180.000 177.584 0.010 0.000 1.164 211 A CA 1.559 53.597 52.037 0.002 0.000 0.644 211 A CB -0.556 18.441 19.000 -0.005 0.000 0.805 211 A HN 0.393 nan 8.150 nan 0.000 0.449 212 A N -0.711 122.125 122.820 0.027 0.000 2.209 212 A HA 0.300 4.617 4.320 -0.005 0.000 0.212 212 A C 0.876 178.481 177.584 0.036 0.000 1.158 212 A CA 0.064 52.119 52.037 0.029 0.000 0.742 212 A CB -0.440 18.580 19.000 0.033 0.000 0.790 212 A HN 0.427 nan 8.150 nan 0.000 0.472 213 L N 1.213 122.460 121.223 0.040 0.000 2.385 213 L HA 0.149 4.486 4.340 -0.005 0.000 0.281 213 L C -1.138 175.723 176.870 -0.015 0.000 1.106 213 L CA -1.556 53.291 54.840 0.012 0.000 0.856 213 L CB 0.931 42.977 42.059 -0.021 0.000 1.186 213 L HN 0.157 nan 8.230 nan 0.000 0.453 214 P HA -0.132 nan 4.420 nan 0.000 0.219 214 P C 1.285 178.566 177.300 -0.032 0.000 1.146 214 P CA 1.002 64.084 63.100 -0.030 0.000 0.808 214 P CB 0.259 31.937 31.700 -0.037 0.000 0.779 215 G N -0.466 108.311 108.800 -0.038 0.000 2.744 215 G HA2 0.005 3.962 3.960 -0.005 0.000 0.211 215 G HA3 0.005 3.962 3.960 -0.005 0.000 0.211 215 G C 0.748 175.626 174.900 -0.037 0.000 1.143 215 G CA -0.191 44.885 45.100 -0.040 0.000 0.788 215 G HN 0.256 nan 8.290 nan 0.000 0.534 216 I N 1.431 121.980 120.570 -0.035 0.000 2.396 216 I HA 0.222 4.388 4.170 -0.005 0.000 0.289 216 I C 1.531 177.636 176.117 -0.020 0.000 1.056 216 I CA -0.589 60.693 61.300 -0.029 0.000 1.365 216 I CB 1.787 39.768 38.000 -0.032 0.000 1.407 216 I HN 0.110 nan 8.210 nan 0.000 0.509 217 A N 5.698 128.509 122.820 -0.014 0.000 1.878 217 A HA 0.040 4.357 4.320 -0.005 0.000 0.213 217 A C 0.829 178.409 177.584 -0.008 0.000 1.192 217 A CA 0.878 52.909 52.037 -0.010 0.000 0.619 217 A CB 0.126 19.123 19.000 -0.006 0.000 0.837 217 A HN 0.758 nan 8.150 nan 0.000 0.446 218 E N -0.902 119.295 120.200 -0.004 0.000 2.331 218 E HA 0.567 4.914 4.350 -0.005 0.000 0.275 218 E C -1.901 174.701 176.600 0.002 0.000 0.895 218 E CA -0.565 55.834 56.400 -0.002 0.000 0.753 218 E CB 1.432 31.134 29.700 0.002 0.000 1.216 218 E HN 0.245 nan 8.360 nan 0.000 0.434 219 L N 3.880 125.102 121.223 -0.003 0.000 2.294 219 L HA 0.441 4.777 4.340 -0.005 0.000 0.283 219 L C -0.563 176.309 176.870 0.004 0.000 1.015 219 L CA -0.933 53.908 54.840 0.002 0.000 0.831 219 L CB 1.195 43.247 42.059 -0.012 0.000 1.217 219 L HN 0.396 nan 8.230 nan 0.000 0.420 220 N N 5.724 124.438 118.700 0.023 0.000 2.437 220 N HA 0.476 5.213 4.740 -0.005 0.000 0.243 220 N C -0.642 174.883 175.510 0.026 0.000 1.041 220 N CA 0.012 53.075 53.050 0.023 0.000 0.940 220 N CB 1.539 40.042 38.487 0.028 0.000 1.133 220 N HN 0.458 nan 8.380 nan 0.000 0.506 221 I N 0.025 120.602 120.570 0.013 0.000 2.569 221 I HA 0.452 4.618 4.170 -0.005 0.000 0.296 221 I C 1.142 177.286 176.117 0.046 0.000 1.028 221 I CA -0.638 60.671 61.300 0.016 0.000 1.082 221 I CB 2.326 40.309 38.000 -0.029 0.000 1.264 221 I HN 0.454 nan 8.210 nan 0.000 0.429 222 G N 1.975 110.828 108.800 0.087 0.000 2.443 222 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.188 222 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.188 222 G C 1.221 176.261 174.900 0.233 0.000 1.654 222 G CA 0.191 45.388 45.100 0.162 0.000 0.685 222 G HN 0.669 nan 8.290 nan 0.000 0.694 223 H N 1.289 120.463 119.070 0.173 0.000 2.387 223 H HA 0.005 4.558 4.556 -0.006 0.000 0.299 223 H C 2.655 178.067 175.328 0.140 0.000 1.090 223 H CA 1.646 57.772 56.048 0.131 0.000 1.332 223 H CB -0.015 29.726 29.762 -0.035 0.000 1.386 223 H HN 0.277 nan 8.280 nan 0.000 0.516 224 A N 1.053 123.987 122.820 0.190 0.000 1.972 224 A HA -0.094 4.223 4.320 -0.005 0.000 0.219 224 A C 2.678 180.433 177.584 0.286 0.000 1.169 224 A CA 1.204 53.379 52.037 0.230 0.000 0.635 224 A CB -0.584 18.585 19.000 0.281 0.000 0.810 224 A HN 0.442 nan 8.150 nan 0.000 0.446 225 I N -0.533 120.167 120.570 0.217 0.000 2.233 225 I HA -0.165 4.002 4.170 -0.005 0.000 0.243 225 I C 2.279 178.534 176.117 0.231 0.000 1.093 225 I CA 1.000 62.433 61.300 0.223 0.000 1.380 225 I CB -0.406 37.602 38.000 0.014 0.000 1.067 225 I HN 0.138 nan 8.210 nan 0.000 0.413 226 V N 1.323 121.384 119.914 0.245 0.000 2.407 226 V HA -0.275 3.841 4.120 -0.005 0.000 0.248 226 V C 2.711 178.864 176.094 0.098 0.000 1.055 226 V CA 1.996 64.464 62.300 0.280 0.000 1.049 226 V CB -1.113 30.827 31.823 0.194 0.000 0.662 226 V HN 0.481 nan 8.190 nan 0.000 0.455 227 A N -0.691 122.102 122.820 -0.045 0.000 1.929 227 A HA -0.230 4.086 4.320 -0.005 0.000 0.216 227 A C 2.133 179.820 177.584 0.171 0.000 1.176 227 A CA 1.912 53.933 52.037 -0.027 0.000 0.628 227 A CB -0.728 18.197 19.000 -0.125 0.000 0.816 227 A HN 0.670 nan 8.150 nan 0.000 0.444 228 H N 0.093 119.206 119.070 0.071 0.000 2.389 228 H HA 0.133 4.686 4.556 -0.006 0.000 0.299 228 H C 2.169 177.548 175.328 0.085 0.000 1.081 228 H CA 1.448 57.510 56.048 0.023 0.000 1.345 228 H CB -0.273 29.369 29.762 -0.200 0.000 1.393 228 H HN 0.370 nan 8.280 nan 0.000 0.520 229 A N 0.483 123.374 122.820 0.119 0.000 1.940 229 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 229 A C 2.665 180.264 177.584 0.025 0.000 1.176 229 A CA 2.147 54.246 52.037 0.104 0.000 0.631 229 A CB -1.263 17.949 19.000 0.353 0.000 0.814 229 A HN 0.466 nan 8.150 nan 0.000 0.446 230 V N -3.875 116.021 119.914 -0.029 0.000 2.469 230 V HA -0.228 3.889 4.120 -0.005 0.000 0.251 230 V C 2.144 178.032 176.094 -0.344 0.000 1.064 230 V CA 2.191 64.366 62.300 -0.208 0.000 1.066 230 V CB -1.177 30.446 31.823 -0.334 0.000 0.667 230 V HN 0.378 nan 8.190 nan 0.000 0.461 231 F N 0.879 120.769 119.950 -0.099 0.000 2.387 231 F HA 0.215 4.739 4.527 -0.005 0.000 0.294 231 F C 2.118 177.820 175.800 -0.164 0.000 1.093 231 F CA 1.436 59.359 58.000 -0.127 0.000 1.420 231 F CB 0.083 38.997 39.000 -0.143 0.000 1.086 231 F HN 0.227 nan 8.300 nan 0.000 0.531 232 V N -3.445 116.422 119.914 -0.078 0.000 3.502 232 V HA 0.708 4.825 4.120 -0.005 0.000 0.288 232 V C 0.598 176.654 176.094 -0.065 0.000 1.461 232 V CA 0.145 62.368 62.300 -0.127 0.000 1.029 232 V CB -0.059 31.571 31.823 -0.321 0.000 0.843 232 V HN 0.349 nan 8.190 nan 0.000 0.438 233 G N -0.594 108.194 108.800 -0.020 0.000 2.785 233 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.686 233 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.686 233 G C -0.131 174.847 174.900 0.129 0.000 1.155 233 G CA 0.042 45.178 45.100 0.060 0.000 0.760 233 G HN 0.518 nan 8.290 nan 0.000 0.624 234 W N 1.614 122.909 121.300 -0.009 0.000 2.338 234 W HA -0.107 4.550 4.660 -0.004 0.000 0.304 234 W C 1.847 178.389 176.519 0.038 0.000 1.212 234 W CA 2.207 59.564 57.345 0.020 0.000 1.264 234 W CB 0.021 29.491 29.460 0.017 0.000 1.142 234 W HN 0.828 nan 8.180 nan 0.000 0.512 235 D N 0.248 120.714 120.400 0.110 0.000 2.144 235 D HA -0.212 4.424 4.640 -0.005 0.000 0.199 235 D C 1.479 177.755 176.300 -0.041 0.000 0.984 235 D CA 1.263 55.264 54.000 0.003 0.000 0.834 235 D CB -0.224 40.617 40.800 0.068 0.000 0.955 235 D HN 0.137 nan 8.370 nan 0.000 0.465 236 N N 0.636 119.333 118.700 -0.006 0.000 2.216 236 N HA -0.078 4.659 4.740 -0.005 0.000 0.183 236 N C 1.785 177.308 175.510 0.023 0.000 1.017 236 N CA 1.104 54.156 53.050 0.002 0.000 0.861 236 N CB -0.456 38.029 38.487 -0.002 0.000 0.986 236 N HN 0.204 nan 8.380 nan 0.000 0.428 237 A N 0.713 123.537 122.820 0.007 0.000 1.930 237 A HA -0.033 4.284 4.320 -0.005 0.000 0.217 237 A C 2.471 180.098 177.584 0.072 0.000 1.175 237 A CA 1.076 53.201 52.037 0.146 0.000 0.627 237 A CB -0.617 18.457 19.000 0.123 0.000 0.815 237 A HN 0.085 nan 8.150 nan 0.000 0.443 238 V N 0.025 119.824 119.914 -0.192 0.000 2.244 238 V HA -0.228 3.889 4.120 -0.005 0.000 0.244 238 V C 2.627 178.664 176.094 -0.094 0.000 1.042 238 V CA 2.168 64.324 62.300 -0.241 0.000 1.006 238 V CB -0.811 30.756 31.823 -0.427 0.000 0.641 238 V HN 0.670 nan 8.190 nan 0.000 0.446 239 R N 0.072 120.534 120.500 -0.064 0.000 2.103 239 R HA -0.266 4.070 4.340 -0.005 0.000 0.242 239 R C 2.370 178.681 176.300 0.019 0.000 1.142 239 R CA 2.345 58.434 56.100 -0.019 0.000 0.960 239 R CB -0.300 29.996 30.300 -0.007 0.000 0.858 239 R HN 0.696 nan 8.270 nan 0.000 0.439 240 E N -0.144 120.097 120.200 0.069 0.000 2.106 240 E HA -0.238 4.109 4.350 -0.005 0.000 0.192 240 E C 1.941 178.618 176.600 0.129 0.000 0.984 240 E CA 1.362 57.838 56.400 0.127 0.000 0.806 240 E CB -0.070 29.755 29.700 0.208 0.000 0.750 240 E HN 0.242 nan 8.360 nan 0.000 0.458 241 M N 1.270 120.932 119.600 0.102 0.000 2.086 241 M HA -0.130 4.346 4.480 -0.005 0.000 0.261 241 M C 2.030 178.282 176.300 -0.080 0.000 1.067 241 M CA 1.773 57.012 55.300 -0.103 0.000 1.116 241 M CB -0.251 32.205 32.600 -0.240 0.000 1.348 241 M HN -0.117 nan 8.290 nan 0.000 0.407 242 K N 0.303 120.673 120.400 -0.051 0.000 2.063 242 K HA -0.002 4.314 4.320 -0.005 0.000 0.208 242 K C 1.793 178.382 176.600 -0.019 0.000 1.048 242 K CA 1.968 58.232 56.287 -0.040 0.000 0.928 242 K CB -0.830 31.649 32.500 -0.035 0.000 0.713 242 K HN 0.429 nan 8.250 nan 0.000 0.442 243 A N 0.375 123.195 122.820 -0.001 0.000 1.929 243 A HA -0.021 4.295 4.320 -0.005 0.000 0.216 243 A C 2.258 179.848 177.584 0.010 0.000 1.176 243 A CA 1.415 53.458 52.037 0.010 0.000 0.628 243 A CB -0.555 18.458 19.000 0.022 0.000 0.816 243 A HN 0.331 nan 8.150 nan 0.000 0.444 244 I N -0.734 119.843 120.570 0.012 0.000 2.208 244 I HA -0.327 3.840 4.170 -0.005 0.000 0.245 244 I C 2.705 178.817 176.117 -0.008 0.000 1.097 244 I CA 1.648 62.953 61.300 0.008 0.000 1.363 244 I CB -0.280 37.724 38.000 0.006 0.000 1.051 244 I HN 0.351 nan 8.210 nan 0.000 0.413 245 M N -0.473 119.112 119.600 -0.024 0.000 2.132 245 M HA -0.162 4.315 4.480 -0.005 0.000 0.263 245 M C 2.332 178.626 176.300 -0.009 0.000 1.065 245 M CA 1.432 56.718 55.300 -0.024 0.000 1.122 245 M CB -0.284 32.294 32.600 -0.037 0.000 1.365 245 M HN 0.061 nan 8.290 nan 0.000 0.411 246 V N 0.214 120.125 119.914 -0.005 0.000 2.427 246 V HA -0.209 3.907 4.120 -0.005 0.000 0.248 246 V C 2.576 178.677 176.094 0.012 0.000 1.051 246 V CA 1.881 64.183 62.300 0.003 0.000 1.048 246 V CB -1.103 30.722 31.823 0.004 0.000 0.666 246 V HN 0.503 nan 8.190 nan 0.000 0.456 247 A N -0.030 122.797 122.820 0.012 0.000 1.898 247 A HA -0.067 4.250 4.320 -0.005 0.000 0.216 247 A C 2.398 179.994 177.584 0.019 0.000 1.181 247 A CA 1.960 54.007 52.037 0.017 0.000 0.620 247 A CB -0.649 18.361 19.000 0.017 0.000 0.819 247 A HN 0.545 nan 8.150 nan 0.000 0.442 248 A N -0.314 122.513 122.820 0.012 0.000 1.897 248 A HA -0.057 4.259 4.320 -0.005 0.000 0.215 248 A C 2.172 179.764 177.584 0.012 0.000 1.181 248 A CA 1.944 53.988 52.037 0.012 0.000 0.620 248 A CB -0.410 18.595 19.000 0.007 0.000 0.821 248 A HN 0.446 nan 8.150 nan 0.000 0.443 249 R N 0.531 121.036 120.500 0.009 0.000 2.070 249 R HA -0.133 4.204 4.340 -0.005 0.000 0.232 249 R C 2.133 178.440 176.300 0.011 0.000 1.138 249 R CA 2.596 58.699 56.100 0.005 0.000 0.936 249 R CB -1.363 28.938 30.300 0.001 0.000 0.839 249 R HN 0.553 nan 8.270 nan 0.000 0.429 250 V N -1.046 118.887 119.914 0.032 0.000 2.343 250 V HA -0.078 4.039 4.120 -0.005 0.000 0.247 250 V C 2.201 178.358 176.094 0.105 0.000 1.051 250 V CA 1.989 64.334 62.300 0.074 0.000 1.036 250 V CB -1.442 30.432 31.823 0.086 0.000 0.654 250 V HN 0.371 nan 8.190 nan 0.000 0.451 251 A N 0.573 123.434 122.820 0.069 0.000 1.969 251 A HA 0.218 4.535 4.320 -0.005 0.000 0.218 251 A C 2.426 180.039 177.584 0.048 0.000 1.169 251 A CA 1.929 54.008 52.037 0.070 0.000 0.635 251 A CB -0.921 18.105 19.000 0.043 0.000 0.810 251 A HN 0.999 nan 8.150 nan 0.000 0.445 252 A N -0.589 122.243 122.820 0.019 0.000 2.066 252 A HA 0.155 4.472 4.320 -0.005 0.000 0.218 252 A C 1.955 179.512 177.584 -0.045 0.000 1.157 252 A CA 0.963 52.999 52.037 -0.002 0.000 0.670 252 A CB -0.408 18.593 19.000 0.001 0.000 0.804 252 A HN 0.452 nan 8.150 nan 0.000 0.453 253 L N -0.858 120.307 121.223 -0.096 0.000 2.395 253 L HA 0.066 4.403 4.340 -0.005 0.000 0.218 253 L C 0.780 177.358 176.870 -0.486 0.000 1.130 253 L CA 0.324 54.998 54.840 -0.276 0.000 0.826 253 L CB -0.241 41.613 42.059 -0.342 0.000 0.941 253 L HN 0.447 nan 8.230 nan 0.000 0.451 254 H N 0.000 119.072 119.070 0.003 0.000 2.539 254 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 254 H CA 0.000 56.050 56.048 0.003 0.000 1.023 254 H CB 0.000 29.763 29.762 0.002 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496