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_C 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 VAAL 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 0.000 177.579 177.584 -0.008 0.000 1.274 10 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 10 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 11 I N 2.307 122.871 120.570 -0.009 0.000 2.353 11 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 11 I C -0.987 175.122 176.117 -0.014 0.000 0.992 11 I CA -0.352 60.941 61.300 -0.011 0.000 1.268 11 I CB 0.967 38.960 38.000 -0.011 0.000 1.387 11 I HN 0.587 nan 8.210 nan 0.000 0.478 12 D N 7.009 127.400 120.400 -0.015 0.000 2.163 12 D HA 0.356 4.996 4.640 -0.000 0.000 0.248 12 D C -0.784 175.504 176.300 -0.021 0.000 1.035 12 D CA -0.175 53.815 54.000 -0.018 0.000 0.872 12 D CB 2.234 43.024 40.800 -0.016 0.000 1.183 12 D HN 0.248 nan 8.370 nan 0.000 0.445 13 L N 1.346 122.553 121.223 -0.027 0.000 2.296 13 L HA 0.634 4.974 4.340 -0.000 0.000 0.286 13 L C -0.048 176.806 176.870 -0.027 0.000 1.023 13 L CA -0.353 54.467 54.840 -0.033 0.000 0.812 13 L CB 1.428 43.459 42.059 -0.047 0.000 1.223 13 L HN 0.343 nan 8.230 nan 0.000 0.421 14 G N 4.919 113.707 108.800 -0.021 0.000 2.370 14 G HA2 0.554 4.513 3.960 -0.000 0.000 0.317 14 G HA3 0.554 4.513 3.960 -0.000 0.000 0.317 14 G C -1.240 173.655 174.900 -0.009 0.000 1.162 14 G CA -0.439 44.655 45.100 -0.010 0.000 0.922 14 G HN 0.498 nan 8.290 nan 0.000 0.454 15 V N 3.808 123.725 119.914 0.005 0.000 2.383 15 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 15 V C 0.090 176.228 176.094 0.074 0.000 1.036 15 V CA -1.148 61.166 62.300 0.023 0.000 0.889 15 V CB 1.328 33.160 31.823 0.014 0.000 0.985 15 V HN 0.756 nan 8.190 nan 0.000 0.459 16 N N 5.187 123.928 118.700 0.069 0.000 2.419 16 N HA 0.253 4.993 4.740 -0.000 0.000 0.264 16 N C 0.603 176.174 175.510 0.102 0.000 1.031 16 N CA -0.442 52.636 53.050 0.047 0.000 0.951 16 N CB 1.531 40.011 38.487 -0.013 0.000 1.101 16 N HN 0.773 nan 8.380 nan 0.000 0.488 17 I N -0.026 120.586 120.570 0.069 0.000 3.812 17 I HA 0.176 4.346 4.170 -0.000 0.000 0.320 17 I C 0.273 176.331 176.117 -0.098 0.000 1.276 17 I CA -0.206 61.126 61.300 0.053 0.000 1.164 17 I CB 0.113 38.133 38.000 0.033 0.000 1.009 17 I HN 0.140 nan 8.210 nan 0.000 0.431 18 D N 1.802 122.055 120.400 -0.245 0.000 2.133 18 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 18 D C 1.834 177.846 176.300 -0.481 0.000 0.997 18 D CA 1.655 55.302 54.000 -0.588 0.000 0.840 18 D CB -0.336 39.838 40.800 -1.044 0.000 0.947 18 D HN 0.518 nan 8.370 nan 0.000 0.452 19 H N -0.372 118.627 119.070 -0.119 0.000 2.551 19 H HA 0.112 4.668 4.556 -0.000 0.000 0.266 19 H C 2.095 177.415 175.328 -0.014 0.000 0.977 19 H CA 0.011 56.053 56.048 -0.010 0.000 1.163 19 H CB 0.130 29.961 29.762 0.115 0.000 1.381 19 H HN 0.035 nan 8.280 nan 0.000 0.581 20 V N 0.740 120.664 119.914 0.017 0.000 2.323 20 V HA -0.171 3.948 4.120 -0.000 0.000 0.244 20 V C 2.744 178.810 176.094 -0.046 0.000 1.041 20 V CA 1.482 63.736 62.300 -0.076 0.000 1.025 20 V CB -0.899 30.782 31.823 -0.237 0.000 0.656 20 V HN 0.428 nan 8.190 nan 0.000 0.451 21 A N -0.056 122.737 122.820 -0.045 0.000 1.978 21 A HA -0.238 4.081 4.320 -0.000 0.000 0.220 21 A C 2.377 179.997 177.584 0.060 0.000 1.170 21 A CA 2.492 54.527 52.037 -0.005 0.000 0.636 21 A CB -0.976 18.028 19.000 0.008 0.000 0.810 21 A HN 0.511 nan 8.150 nan 0.000 0.448 22 T N -0.058 114.565 114.554 0.115 0.000 2.720 22 T HA -0.154 4.195 4.350 -0.000 0.000 0.268 22 T C 1.812 176.569 174.700 0.096 0.000 1.037 22 T CA 1.611 63.813 62.100 0.170 0.000 1.144 22 T CB -0.329 68.717 68.868 0.297 0.000 0.864 22 T HN 0.316 nan 8.240 nan 0.000 0.444 23 L N 1.043 122.307 121.223 0.067 0.000 2.056 23 L HA 0.078 4.417 4.340 -0.000 0.000 0.207 23 L C 2.571 179.453 176.870 0.019 0.000 1.078 23 L CA 1.620 56.480 54.840 0.034 0.000 0.749 23 L CB -0.487 41.581 42.059 0.015 0.000 0.901 23 L HN 0.074 nan 8.230 nan 0.000 0.433 24 R N -0.557 119.946 120.500 0.006 0.000 2.080 24 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 24 R C 1.966 178.266 176.300 -0.000 0.000 1.137 24 R CA 1.939 58.035 56.100 -0.007 0.000 0.943 24 R CB -0.327 29.950 30.300 -0.039 0.000 0.846 24 R HN 0.404 nan 8.270 nan 0.000 0.431 25 N N 0.665 119.371 118.700 0.010 0.000 2.272 25 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 25 N C 1.413 176.931 175.510 0.013 0.000 1.014 25 N CA 1.348 54.404 53.050 0.010 0.000 0.870 25 N CB -0.338 38.163 38.487 0.023 0.000 0.975 25 N HN 0.356 nan 8.380 nan 0.000 0.433 26 A N 0.130 122.963 122.820 0.021 0.000 2.125 26 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 26 A C 2.211 179.803 177.584 0.013 0.000 1.156 26 A CA 1.441 53.490 52.037 0.019 0.000 0.671 26 A CB -0.169 18.846 19.000 0.024 0.000 0.794 26 A HN 0.240 nan 8.150 nan 0.000 0.459 27 R N -2.565 117.943 120.500 0.012 0.000 2.342 27 R HA 0.295 4.635 4.340 -0.000 0.000 0.204 27 R C 1.206 177.511 176.300 0.009 0.000 0.882 27 R CA 1.343 57.451 56.100 0.013 0.000 1.041 27 R CB 0.014 30.326 30.300 0.019 0.000 1.188 27 R HN 0.741 nan 8.270 nan 0.000 0.598 28 G N 0.606 109.408 108.800 0.002 0.000 2.159 28 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 28 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 28 G C 0.327 175.222 174.900 -0.008 0.000 0.977 28 G CA 0.770 45.866 45.100 -0.006 0.000 0.652 28 G HN 0.668 nan 8.290 nan 0.000 0.531 29 T N -2.558 111.999 114.554 0.005 0.000 2.793 29 T HA 0.689 5.039 4.350 -0.000 0.000 0.299 29 T C 1.682 176.324 174.700 -0.097 0.000 1.038 29 T CA 0.552 62.660 62.100 0.014 0.000 0.948 29 T CB 1.397 70.342 68.868 0.129 0.000 1.231 29 T HN 1.306 nan 8.240 nan 0.000 0.538 30 A N -0.768 121.888 122.820 -0.272 0.000 2.251 30 A HA 0.346 4.666 4.320 -0.000 0.000 0.209 30 A C -0.173 176.951 177.584 -0.767 0.000 1.187 30 A CA -0.073 51.592 52.037 -0.620 0.000 0.823 30 A CB -0.689 17.773 19.000 -0.896 0.000 0.846 30 A HN 0.725 nan 8.150 nan 0.000 0.486 31 Y N -0.117 120.158 120.300 -0.041 0.000 2.446 31 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 31 Y C -2.359 173.508 175.900 -0.056 0.000 0.984 31 Y CA -3.174 54.893 58.100 -0.054 0.000 1.058 31 Y CB 1.196 39.626 38.460 -0.050 0.000 1.220 31 Y HN -0.014 nan 8.280 nan 0.000 0.455 32 P HA -0.006 nan 4.420 nan 0.000 0.271 32 P C -0.786 176.473 177.300 -0.068 0.000 1.218 32 P CA -0.102 63.011 63.100 0.022 0.000 0.780 32 P CB 1.161 32.820 31.700 -0.069 0.000 0.901 33 D N 3.371 123.727 120.400 -0.073 0.000 2.347 33 D HA 0.134 4.773 4.640 -0.000 0.000 0.235 33 D C -1.356 174.853 176.300 -0.153 0.000 1.149 33 D CA -2.453 51.465 54.000 -0.136 0.000 0.850 33 D CB 0.749 41.487 40.800 -0.103 0.000 1.061 33 D HN 0.140 nan 8.370 nan 0.000 0.487 34 P HA -0.123 nan 4.420 nan 0.000 0.221 34 P C 1.535 178.770 177.300 -0.108 0.000 1.150 34 P CA 0.344 63.352 63.100 -0.152 0.000 0.800 34 P CB 0.472 32.107 31.700 -0.109 0.000 0.787 35 V N 1.029 120.895 119.914 -0.081 0.000 2.295 35 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 35 V C 2.949 179.019 176.094 -0.039 0.000 1.049 35 V CA 1.910 64.183 62.300 -0.046 0.000 1.024 35 V CB -1.147 30.651 31.823 -0.040 0.000 0.648 35 V HN 0.096 nan 8.190 nan 0.000 0.447 36 R N 0.203 120.667 120.500 -0.060 0.000 2.096 36 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 36 R C 2.287 178.537 176.300 -0.084 0.000 1.127 36 R CA 1.632 57.702 56.100 -0.049 0.000 0.968 36 R CB -0.399 29.875 30.300 -0.042 0.000 0.861 36 R HN 0.493 nan 8.270 nan 0.000 0.440 37 A N 0.760 123.452 122.820 -0.213 0.000 1.902 37 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 37 A C 2.341 179.961 177.584 0.059 0.000 1.181 37 A CA 1.634 53.420 52.037 -0.419 0.000 0.623 37 A CB -0.695 17.796 19.000 -0.848 0.000 0.818 37 A HN 0.532 nan 8.150 nan 0.000 0.443 38 A N 0.061 122.919 122.820 0.062 0.000 1.845 38 A HA -0.080 4.239 4.320 -0.000 0.000 0.215 38 A C 2.151 179.827 177.584 0.153 0.000 1.195 38 A CA 1.584 53.710 52.037 0.148 0.000 0.616 38 A CB -0.784 18.260 19.000 0.075 0.000 0.832 38 A HN 0.482 nan 8.150 nan 0.000 0.443 39 L N -0.788 120.493 121.223 0.097 0.000 2.127 39 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 39 L C 2.958 179.899 176.870 0.118 0.000 1.089 39 L CA 1.059 55.950 54.840 0.086 0.000 0.757 39 L CB -0.592 41.500 42.059 0.055 0.000 0.899 39 L HN 0.450 nan 8.230 nan 0.000 0.434 40 A N -0.060 122.862 122.820 0.170 0.000 2.014 40 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 40 A C 2.535 180.287 177.584 0.280 0.000 1.163 40 A CA 1.287 53.461 52.037 0.229 0.000 0.652 40 A CB -0.426 18.744 19.000 0.284 0.000 0.808 40 A HN 0.372 nan 8.150 nan 0.000 0.449 41 A N 0.187 123.226 122.820 0.366 0.000 1.930 41 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 41 A C 1.882 179.510 177.584 0.073 0.000 1.175 41 A CA 1.472 53.622 52.037 0.188 0.000 0.627 41 A CB -0.443 18.708 19.000 0.252 0.000 0.815 41 A HN 0.614 nan 8.150 nan 0.000 0.443 42 E N 0.024 120.276 120.200 0.086 0.000 2.051 42 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 42 E C 1.386 178.006 176.600 0.034 0.000 0.991 42 E CA 1.255 57.681 56.400 0.043 0.000 0.799 42 E CB -0.273 29.451 29.700 0.040 0.000 0.748 42 E HN 0.505 nan 8.360 nan 0.000 0.449 43 D N 0.375 120.806 120.400 0.052 0.000 2.178 43 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 43 D C 1.555 177.872 176.300 0.028 0.000 0.980 43 D CA 1.154 55.179 54.000 0.041 0.000 0.842 43 D CB -0.106 40.728 40.800 0.056 0.000 0.948 43 D HN 0.174 nan 8.370 nan 0.000 0.472 44 A N -0.939 121.893 122.820 0.021 0.000 2.218 44 A HA 0.480 4.799 4.320 -0.000 0.000 0.209 44 A C 1.744 179.313 177.584 -0.024 0.000 1.168 44 A CA 1.131 53.163 52.037 -0.009 0.000 0.804 44 A CB 0.250 19.223 19.000 -0.045 0.000 0.834 44 A HN 0.273 nan 8.150 nan 0.000 0.482 45 G N -2.172 106.618 108.800 -0.017 0.000 2.485 45 G HA2 0.223 4.183 3.960 -0.000 0.000 0.181 45 G HA3 0.223 4.183 3.960 -0.000 0.000 0.181 45 G C 0.458 175.343 174.900 -0.026 0.000 0.999 45 G CA -0.074 45.013 45.100 -0.021 0.000 0.721 45 G HN 1.392 nan 8.290 nan 0.000 0.486 46 A N 0.866 123.668 122.820 -0.030 0.000 2.567 46 A HA 0.441 4.761 4.320 -0.000 0.000 0.240 46 A C 1.118 178.690 177.584 -0.021 0.000 1.053 46 A CA 1.177 53.197 52.037 -0.028 0.000 0.755 46 A CB 0.187 19.178 19.000 -0.013 0.000 0.978 46 A HN 0.270 nan 8.150 nan 0.000 0.507 47 D N 0.832 121.217 120.400 -0.026 0.000 2.333 47 D HA 0.299 4.938 4.640 -0.000 0.000 0.208 47 D C 0.624 176.901 176.300 -0.040 0.000 0.984 47 D CA 1.526 55.507 54.000 -0.031 0.000 0.873 47 D CB 0.321 41.104 40.800 -0.028 0.000 0.935 47 D HN 0.713 nan 8.370 nan 0.000 0.521 48 A N 0.407 123.210 122.820 -0.027 0.000 2.606 48 A HA 0.542 4.862 4.320 -0.000 0.000 0.293 48 A C -1.520 176.066 177.584 0.004 0.000 1.082 48 A CA -0.586 51.436 52.037 -0.024 0.000 0.685 48 A CB 1.701 20.689 19.000 -0.020 0.000 1.284 48 A HN -0.078 nan 8.150 nan 0.000 0.408 49 I N 1.677 122.258 120.570 0.018 0.000 2.378 49 I HA 0.486 4.655 4.170 -0.000 0.000 0.291 49 I C 0.013 176.153 176.117 0.039 0.000 0.992 49 I CA -0.044 61.283 61.300 0.045 0.000 1.154 49 I CB 1.152 39.190 38.000 0.062 0.000 1.315 49 I HN 0.618 nan 8.210 nan 0.000 0.448 50 T N 7.730 122.305 114.554 0.035 0.000 2.855 50 T HA 0.812 5.161 4.350 -0.000 0.000 0.281 50 T C -0.203 174.507 174.700 0.017 0.000 1.007 50 T CA -0.612 61.499 62.100 0.020 0.000 1.009 50 T CB 1.755 70.623 68.868 0.000 0.000 0.983 50 T HN 0.543 nan 8.240 nan 0.000 0.455 51 L N 0.815 122.050 121.223 0.020 0.000 2.526 51 L HA 0.519 4.858 4.340 -0.000 0.000 0.263 51 L C -1.170 175.754 176.870 0.090 0.000 0.943 51 L CA -0.943 53.912 54.840 0.025 0.000 0.859 51 L CB 2.103 44.174 42.059 0.019 0.000 1.313 51 L HN 0.765 nan 8.230 nan 0.000 0.406 52 H N 4.828 123.884 119.070 -0.024 0.000 2.685 52 H HA 0.353 4.908 4.556 -0.000 0.000 0.286 52 H C -0.968 174.419 175.328 0.097 0.000 1.102 52 H CA -0.727 55.339 56.048 0.031 0.000 1.254 52 H CB 1.548 31.336 29.762 0.043 0.000 1.397 52 H HN 0.682 nan 8.280 nan 0.000 0.473 53 L N 7.373 128.684 121.223 0.147 0.000 2.401 53 L HA 0.212 4.552 4.340 -0.000 0.000 0.283 53 L C 0.037 176.852 176.870 -0.092 0.000 1.151 53 L CA -0.230 54.618 54.840 0.013 0.000 0.942 53 L CB -0.346 41.732 42.059 0.031 0.000 1.283 53 L HN 0.704 nan 8.230 nan 0.000 0.442 54 R N 2.803 123.112 120.500 -0.318 0.000 2.679 54 R HA 0.052 4.391 4.340 -0.000 0.000 0.269 54 R C 0.915 177.114 176.300 -0.168 0.000 1.076 54 R CA -0.470 55.413 56.100 -0.361 0.000 1.160 54 R CB 0.793 30.787 30.300 -0.510 0.000 1.054 54 R HN 0.593 nan 8.270 nan 0.000 0.507 55 E N 1.122 121.256 120.200 -0.110 0.000 2.085 55 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 55 E C 0.829 177.380 176.600 -0.083 0.000 0.994 55 E CA 1.681 58.039 56.400 -0.070 0.000 0.801 55 E CB 0.004 29.678 29.700 -0.044 0.000 0.743 55 E HN 0.610 nan 8.360 nan 0.000 0.453 56 D N 0.041 120.376 120.400 -0.109 0.000 2.324 56 D HA -0.086 4.554 4.640 -0.000 0.000 0.235 56 D C -0.115 176.108 176.300 -0.128 0.000 1.095 56 D CA -0.018 53.920 54.000 -0.104 0.000 0.871 56 D CB 0.019 40.760 40.800 -0.099 0.000 0.906 56 D HN -0.139 nan 8.370 nan 0.000 0.522 57 R N 0.002 120.412 120.500 -0.150 0.000 3.266 57 R HA -0.252 4.088 4.340 -0.000 0.000 0.245 57 R C 0.990 177.187 176.300 -0.172 0.000 0.941 57 R CA 0.516 56.528 56.100 -0.145 0.000 0.638 57 R CB -2.782 27.468 30.300 -0.084 0.000 1.019 57 R HN 0.295 nan 8.270 nan 0.000 0.462 58 R N 0.759 121.087 120.500 -0.287 0.000 2.096 58 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 58 R C 1.644 177.832 176.300 -0.187 0.000 1.127 58 R CA 2.456 58.394 56.100 -0.270 0.000 0.968 58 R CB 0.031 30.113 30.300 -0.364 0.000 0.861 58 R HN 0.848 nan 8.270 nan 0.000 0.440 59 H N -3.064 115.967 119.070 -0.064 0.000 2.809 59 H HA 0.331 4.887 4.556 -0.000 0.000 0.150 59 H C 0.125 175.418 175.328 -0.059 0.000 1.073 59 H CA -0.636 55.385 56.048 -0.046 0.000 1.099 59 H CB -0.259 29.483 29.762 -0.035 0.000 1.078 59 H HN -0.172 nan 8.280 nan 0.000 0.337 60 I N 4.371 125.129 120.570 0.313 0.000 2.648 60 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 60 I C 0.621 176.757 176.117 0.032 0.000 1.153 60 I CA -0.226 61.142 61.300 0.113 0.000 1.426 60 I CB 0.794 38.858 38.000 0.105 0.000 1.381 60 I HN 0.364 nan 8.210 nan 0.000 0.571 61 V N 2.850 122.764 119.914 0.001 0.000 3.096 61 V HA 0.497 4.617 4.120 -0.000 0.000 0.319 61 V C 0.676 176.760 176.094 -0.017 0.000 1.103 61 V CA -0.674 61.614 62.300 -0.019 0.000 1.016 61 V CB 1.467 33.273 31.823 -0.027 0.000 1.090 61 V HN 0.643 nan 8.190 nan 0.000 0.449 62 D N 1.686 122.074 120.400 -0.020 0.000 2.149 62 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 62 D C 2.069 178.360 176.300 -0.016 0.000 0.990 62 D CA 2.234 56.225 54.000 -0.016 0.000 0.839 62 D CB -0.241 40.549 40.800 -0.017 0.000 0.948 62 D HN 0.841 nan 8.370 nan 0.000 0.460 63 A N 0.930 123.737 122.820 -0.022 0.000 1.933 63 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 63 A C 1.732 179.301 177.584 -0.025 0.000 1.175 63 A CA 1.625 53.647 52.037 -0.025 0.000 0.628 63 A CB -0.430 18.551 19.000 -0.032 0.000 0.814 63 A HN 0.050 nan 8.150 nan 0.000 0.444 64 D N 0.064 120.448 120.400 -0.026 0.000 2.106 64 D HA -0.149 4.491 4.640 -0.000 0.000 0.191 64 D C 2.092 178.385 176.300 -0.011 0.000 0.997 64 D CA 1.873 55.858 54.000 -0.025 0.000 0.834 64 D CB -0.620 40.166 40.800 -0.024 0.000 0.956 64 D HN 0.261 nan 8.370 nan 0.000 0.448 65 V N 1.039 120.951 119.914 -0.004 0.000 2.407 65 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 65 V C 2.450 178.546 176.094 0.003 0.000 1.055 65 V CA 1.525 63.828 62.300 0.005 0.000 1.049 65 V CB -0.443 31.385 31.823 0.009 0.000 0.662 65 V HN 0.127 nan 8.190 nan 0.000 0.455 66 R N 0.125 120.623 120.500 -0.004 0.000 2.075 66 R HA -0.095 4.244 4.340 -0.000 0.000 0.226 66 R C 2.567 178.865 176.300 -0.005 0.000 1.114 66 R CA 1.687 57.783 56.100 -0.005 0.000 0.972 66 R CB -0.659 29.636 30.300 -0.009 0.000 0.869 66 R HN 0.595 nan 8.270 nan 0.000 0.437 67 T N 0.303 114.852 114.554 -0.008 0.000 3.023 67 T HA -0.046 4.303 4.350 -0.000 0.000 0.266 67 T C 1.755 176.455 174.700 -0.000 0.000 1.093 67 T CA 0.592 62.688 62.100 -0.008 0.000 1.129 67 T CB 0.065 68.923 68.868 -0.016 0.000 0.899 67 T HN 0.113 nan 8.240 nan 0.000 0.491 68 L N 0.843 122.068 121.223 0.003 0.000 2.162 68 L HA 0.381 4.721 4.340 -0.000 0.000 0.205 68 L C 2.541 179.428 176.870 0.028 0.000 1.086 68 L CA 1.439 56.288 54.840 0.015 0.000 0.778 68 L CB -0.790 41.279 42.059 0.016 0.000 0.928 68 L HN 0.143 nan 8.230 nan 0.000 0.446 69 R N 0.800 121.315 120.500 0.025 0.000 2.094 69 R HA -0.112 4.227 4.340 -0.000 0.000 0.239 69 R C -0.700 175.623 176.300 0.038 0.000 1.137 69 R CA 2.250 58.370 56.100 0.034 0.000 0.943 69 R CB -1.972 28.336 30.300 0.013 0.000 0.850 69 R HN 0.291 nan 8.270 nan 0.000 0.433 70 P HA -0.034 nan 4.420 nan 0.000 0.230 70 P C 0.143 177.462 177.300 0.033 0.000 1.158 70 P CA 1.227 64.341 63.100 0.024 0.000 0.769 70 P CB 0.096 31.803 31.700 0.013 0.000 0.807 71 R N -1.487 119.035 120.500 0.037 0.000 2.437 71 R HA 0.188 4.528 4.340 -0.000 0.000 0.257 71 R C -0.089 176.238 176.300 0.046 0.000 0.927 71 R CA -0.171 55.951 56.100 0.036 0.000 1.078 71 R CB 0.449 30.765 30.300 0.027 0.000 1.161 71 R HN 0.035 nan 8.270 nan 0.000 0.529 72 V N 2.424 122.377 119.914 0.064 0.000 2.485 72 V HA -0.031 4.089 4.120 -0.000 0.000 0.287 72 V C 1.080 177.205 176.094 0.051 0.000 1.022 72 V CA 0.881 63.221 62.300 0.067 0.000 1.067 72 V CB 1.066 32.959 31.823 0.116 0.000 0.967 72 V HN 0.217 nan 8.190 nan 0.000 0.479 73 K N 2.248 122.662 120.400 0.022 0.000 2.361 73 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 73 K C 1.415 177.996 176.600 -0.031 0.000 1.032 73 K CA 0.771 57.062 56.287 0.008 0.000 1.048 73 K CB 0.392 32.900 32.500 0.013 0.000 0.842 73 K HN 0.930 nan 8.250 nan 0.000 0.526 74 T N -1.620 112.897 114.554 -0.063 0.000 2.589 74 T HA 0.305 4.655 4.350 -0.000 0.000 0.178 74 T C 0.321 174.841 174.700 -0.300 0.000 0.708 74 T CA -0.581 61.446 62.100 -0.122 0.000 1.734 74 T CB 0.265 69.088 68.868 -0.075 0.000 2.792 74 T HN -0.162 nan 8.240 nan 0.000 0.406 75 R N 0.041 120.371 120.500 -0.284 0.000 2.686 75 R HA 0.549 4.889 4.340 -0.000 0.000 0.283 75 R C -1.196 175.036 176.300 -0.114 0.000 0.978 75 R CA -0.670 55.153 56.100 -0.462 0.000 0.897 75 R CB 2.385 32.513 30.300 -0.287 0.000 1.192 75 R HN 0.567 nan 8.270 nan 0.000 0.457 76 M N 2.594 122.265 119.600 0.120 0.000 2.157 76 M HA 0.284 4.763 4.480 -0.000 0.000 0.354 76 M C -0.991 175.388 176.300 0.131 0.000 1.170 76 M CA -0.420 54.975 55.300 0.158 0.000 1.060 76 M CB 0.901 33.621 32.600 0.200 0.000 1.615 76 M HN 0.368 nan 8.290 nan 0.000 0.460 77 N N 5.757 124.499 118.700 0.069 0.000 2.511 77 N HA 0.307 5.047 4.740 -0.000 0.000 0.249 77 N C -1.866 173.665 175.510 0.035 0.000 0.971 77 N CA -0.335 52.744 53.050 0.048 0.000 0.938 77 N CB 0.973 39.476 38.487 0.027 0.000 1.131 77 N HN 0.838 nan 8.380 nan 0.000 0.505 78 L N 2.998 124.242 121.223 0.035 0.000 2.259 78 L HA 0.351 4.690 4.340 -0.000 0.000 0.288 78 L C -0.154 176.726 176.870 0.015 0.000 1.051 78 L CA -0.451 54.408 54.840 0.032 0.000 0.824 78 L CB 0.332 42.411 42.059 0.033 0.000 1.206 78 L HN 0.513 nan 8.230 nan 0.000 0.429 79 E N 4.138 124.340 120.200 0.004 0.000 2.316 79 E HA 0.305 4.655 4.350 -0.000 0.000 0.275 79 E C -0.512 176.114 176.600 0.043 0.000 1.029 79 E CA -0.190 56.165 56.400 -0.075 0.000 0.871 79 E CB 1.073 30.613 29.700 -0.265 0.000 1.022 79 E HN 0.672 nan 8.360 nan 0.000 0.418 80 C N 0.397 119.699 119.300 0.004 0.000 3.321 80 C HA 0.835 5.294 4.460 -0.000 0.000 0.329 80 C C -0.237 174.777 174.990 0.040 0.000 1.394 80 C CA -0.917 58.156 59.018 0.090 0.000 1.291 80 C CB 0.395 28.174 27.740 0.065 0.000 1.606 80 C HN 0.808 nan 8.230 nan 0.000 0.463 81 A N 0.579 123.438 122.820 0.064 0.000 2.252 81 A HA 0.706 5.026 4.320 -0.000 0.000 0.305 81 A C -0.060 177.526 177.584 0.002 0.000 1.097 81 A CA -0.430 51.624 52.037 0.029 0.000 0.849 81 A CB 0.380 19.403 19.000 0.038 0.000 1.142 81 A HN 1.681 nan 8.150 nan 0.000 0.499 82 V N 2.287 122.191 119.914 -0.017 0.000 2.096 82 V HA 0.316 4.436 4.120 -0.000 0.000 0.259 82 V C 0.356 176.439 176.094 -0.018 0.000 1.420 82 V CA 0.588 62.874 62.300 -0.023 0.000 1.336 82 V CB -1.042 30.758 31.823 -0.039 0.000 1.394 82 V HN 0.980 nan 8.190 nan 0.000 0.494 83 T N 0.418 114.966 114.554 -0.010 0.000 2.912 83 T HA 0.494 4.844 4.350 -0.000 0.000 0.299 83 T C -2.127 172.570 174.700 -0.005 0.000 1.052 83 T CA -2.038 60.059 62.100 -0.006 0.000 0.996 83 T CB 2.656 71.521 68.868 -0.005 0.000 1.070 83 T HN 0.099 nan 8.240 nan 0.000 0.465 84 P HA -0.124 nan 4.420 nan 0.000 0.216 84 P C 1.195 178.492 177.300 -0.006 0.000 1.154 84 P CA 1.205 64.302 63.100 -0.005 0.000 0.865 84 P CB 0.181 31.879 31.700 -0.004 0.000 0.789 85 E N -1.395 118.802 120.200 -0.006 0.000 2.031 85 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 85 E C 2.011 178.608 176.600 -0.006 0.000 0.994 85 E CA 1.390 57.786 56.400 -0.007 0.000 0.800 85 E CB -0.746 28.950 29.700 -0.008 0.000 0.752 85 E HN 0.125 nan 8.360 nan 0.000 0.447 86 M N -0.161 119.436 119.600 -0.004 0.000 2.175 86 M HA -0.038 4.441 4.480 -0.000 0.000 0.264 86 M C 2.270 178.571 176.300 0.001 0.000 1.063 86 M CA 1.223 56.524 55.300 0.001 0.000 1.119 86 M CB -0.869 31.736 32.600 0.008 0.000 1.377 86 M HN 0.120 nan 8.290 nan 0.000 0.415 87 L N -0.191 121.030 121.223 -0.003 0.000 2.083 87 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 87 L C 1.894 178.759 176.870 -0.008 0.000 1.083 87 L CA 1.024 55.860 54.840 -0.006 0.000 0.752 87 L CB -0.735 41.318 42.059 -0.010 0.000 0.899 87 L HN 0.219 nan 8.230 nan 0.000 0.433 88 D N 0.149 120.545 120.400 -0.008 0.000 2.144 88 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 88 D C 2.271 178.566 176.300 -0.009 0.000 0.978 88 D CA 1.063 55.058 54.000 -0.009 0.000 0.833 88 D CB 0.013 40.808 40.800 -0.009 0.000 0.961 88 D HN 0.232 nan 8.370 nan 0.000 0.470 89 I N 0.658 121.224 120.570 -0.007 0.000 2.202 89 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 89 I C 2.388 178.501 176.117 -0.007 0.000 1.091 89 I CA 0.915 62.210 61.300 -0.007 0.000 1.368 89 I CB -0.262 37.735 38.000 -0.005 0.000 1.058 89 I HN -0.037 nan 8.210 nan 0.000 0.410 90 A N -0.005 122.813 122.820 -0.004 0.000 1.883 90 A HA -0.328 3.992 4.320 -0.000 0.000 0.217 90 A C 2.552 180.128 177.584 -0.013 0.000 1.186 90 A CA 2.128 54.162 52.037 -0.005 0.000 0.624 90 A CB -1.444 17.555 19.000 -0.001 0.000 0.822 90 A HN 0.649 nan 8.150 nan 0.000 0.444 91 C N -0.428 118.864 119.300 -0.014 0.000 2.422 91 C HA -0.068 4.391 4.460 -0.000 0.000 0.279 91 C C 2.522 177.500 174.990 -0.021 0.000 1.305 91 C CA 1.504 60.511 59.018 -0.018 0.000 1.757 91 C CB -1.148 26.582 27.740 -0.016 0.000 1.962 91 C HN 0.712 nan 8.230 nan 0.000 0.499 92 E N 0.491 120.681 120.200 -0.018 0.000 2.076 92 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 92 E C 1.866 178.453 176.600 -0.022 0.000 0.979 92 E CA 1.586 57.975 56.400 -0.018 0.000 0.807 92 E CB -0.195 29.496 29.700 -0.014 0.000 0.761 92 E HN 0.836 nan 8.360 nan 0.000 0.454 93 I N -1.017 119.540 120.570 -0.021 0.000 3.578 93 I HA 0.103 4.273 4.170 -0.000 0.000 0.295 93 I C 0.169 176.261 176.117 -0.042 0.000 1.280 93 I CA 0.230 61.515 61.300 -0.024 0.000 1.347 93 I CB -0.001 37.991 38.000 -0.014 0.000 1.051 93 I HN -0.065 nan 8.210 nan 0.000 0.460 94 R N 0.498 120.970 120.500 -0.048 0.000 3.127 94 R HA -0.132 4.208 4.340 -0.000 0.000 0.247 94 R C -2.112 174.113 176.300 -0.125 0.000 0.896 94 R CA 0.319 56.373 56.100 -0.076 0.000 0.624 94 R CB -1.960 28.290 30.300 -0.084 0.000 1.154 94 R HN 0.448 nan 8.270 nan 0.000 0.474 95 P HA -0.039 nan 4.420 nan 0.000 0.273 95 P C 0.238 177.467 177.300 -0.118 0.000 1.250 95 P CA 0.059 63.113 63.100 -0.075 0.000 0.793 95 P CB 0.489 32.198 31.700 0.016 0.000 1.011 96 H N -1.705 117.368 119.070 0.005 0.000 2.363 96 H HA 0.070 4.626 4.556 -0.000 0.000 0.301 96 H C 0.368 175.699 175.328 0.004 0.000 1.074 96 H CA 1.417 57.468 56.048 0.005 0.000 1.354 96 H CB 0.023 29.789 29.762 0.007 0.000 1.397 96 H HN 0.402 nan 8.280 nan 0.000 0.516 97 D N -0.654 119.827 120.400 0.135 0.000 2.575 97 D HA 0.591 5.230 4.640 -0.000 0.000 0.236 97 D C -0.723 175.604 176.300 0.045 0.000 1.075 97 D CA -0.508 53.535 54.000 0.072 0.000 0.860 97 D CB 2.413 43.252 40.800 0.064 0.000 1.475 97 D HN 0.232 nan 8.370 nan 0.000 0.474 98 A N 0.587 123.423 122.820 0.026 0.000 2.386 98 A HA 0.578 4.898 4.320 -0.000 0.000 0.311 98 A C -0.982 176.607 177.584 0.008 0.000 1.068 98 A CA -0.635 51.410 52.037 0.013 0.000 0.743 98 A CB 1.613 20.616 19.000 0.006 0.000 1.258 98 A HN 0.605 nan 8.150 nan 0.000 0.429 99 C N 4.225 123.521 119.300 -0.007 0.000 2.316 99 C HA 0.614 5.074 4.460 -0.000 0.000 0.324 99 C C -0.396 174.574 174.990 -0.033 0.000 1.226 99 C CA -0.705 58.307 59.018 -0.010 0.000 1.450 99 C CB -1.291 26.434 27.740 -0.025 0.000 2.123 99 C HN 0.751 nan 8.230 nan 0.000 0.454 100 L N 7.199 128.419 121.223 -0.004 0.000 2.361 100 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 100 L C 0.304 177.174 176.870 0.000 0.000 1.113 100 L CA 0.028 54.862 54.840 -0.010 0.000 0.849 100 L CB 0.549 42.607 42.059 -0.001 0.000 1.155 100 L HN 0.615 nan 8.230 nan 0.000 0.452 101 V N 2.043 121.926 119.914 -0.052 0.000 2.914 101 V HA 0.694 4.814 4.120 -0.000 0.000 0.314 101 V C -2.550 173.533 176.094 -0.018 0.000 1.084 101 V CA -2.285 59.971 62.300 -0.073 0.000 0.963 101 V CB 1.813 33.425 31.823 -0.353 0.000 1.025 101 V HN 0.516 nan 8.190 nan 0.000 0.432 102 P HA 0.466 nan 4.420 nan 0.000 0.279 102 P C -0.429 176.897 177.300 0.043 0.000 1.239 102 P CA 0.047 63.163 63.100 0.027 0.000 0.789 102 P CB 2.198 33.937 31.700 0.064 0.000 0.933 103 E N 0.860 121.082 120.200 0.035 0.000 2.475 103 E HA 0.077 4.427 4.350 -0.000 0.000 0.205 103 E C 0.085 176.702 176.600 0.028 0.000 0.822 103 E CA -0.029 56.402 56.400 0.051 0.000 1.240 103 E CB 0.293 30.027 29.700 0.056 0.000 1.222 103 E HN 0.440 nan 8.360 nan 0.000 0.581 104 K N 1.203 121.608 120.400 0.008 0.000 2.202 104 K HA 0.215 4.534 4.320 -0.000 0.000 0.264 104 K C 0.758 177.371 176.600 0.021 0.000 1.010 104 K CA -0.117 56.176 56.287 0.010 0.000 0.940 104 K CB 1.057 33.556 32.500 -0.001 0.000 0.983 104 K HN -0.077 nan 8.250 nan 0.000 0.475 105 R N 0.885 121.405 120.500 0.033 0.000 2.235 105 R HA -0.088 4.251 4.340 -0.000 0.000 0.213 105 R C 1.452 177.786 176.300 0.058 0.000 1.059 105 R CA 1.452 57.579 56.100 0.045 0.000 0.997 105 R CB 0.100 30.425 30.300 0.042 0.000 0.884 105 R HN 0.709 nan 8.270 nan 0.000 0.462 106 S N -0.842 114.895 115.700 0.062 0.000 2.603 106 S HA 0.031 4.501 4.470 -0.000 0.000 0.220 106 S C 1.003 175.698 174.600 0.157 0.000 0.967 106 S CA 0.256 58.524 58.200 0.113 0.000 0.920 106 S CB 0.296 63.570 63.200 0.122 0.000 0.773 106 S HN 0.402 nan 8.310 nan 0.000 0.529 107 E N 0.363 120.568 120.200 0.009 0.000 2.476 107 E HA 0.241 4.590 4.350 -0.000 0.000 0.199 107 E C -0.230 176.362 176.600 -0.014 0.000 1.021 107 E CA -0.162 56.135 56.400 -0.172 0.000 0.907 107 E CB 0.345 29.907 29.700 -0.231 0.000 0.974 107 E HN 0.609 nan 8.360 nan 0.000 0.489 108 L N -1.512 119.745 121.223 0.058 0.000 2.333 108 L HA 0.549 4.888 4.340 -0.000 0.000 0.269 108 L C 0.255 177.176 176.870 0.086 0.000 1.010 108 L CA -1.055 53.833 54.840 0.080 0.000 0.818 108 L CB 0.879 42.992 42.059 0.090 0.000 1.306 108 L HN -0.194 nan 8.230 nan 0.000 0.430 109 T N -2.828 111.772 114.554 0.078 0.000 2.754 109 T HA 0.274 4.623 4.350 -0.000 0.000 0.286 109 T C 1.331 176.059 174.700 0.047 0.000 0.997 109 T CA 0.180 62.314 62.100 0.056 0.000 0.982 109 T CB 0.494 69.383 68.868 0.036 0.000 1.027 109 T HN 0.954 nan 8.240 nan 0.000 0.529 110 T N -2.428 112.144 114.554 0.029 0.000 2.881 110 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 110 T C 1.616 176.319 174.700 0.006 0.000 1.068 110 T CA 1.412 63.525 62.100 0.022 0.000 1.131 110 T CB -0.544 68.333 68.868 0.014 0.000 0.871 110 T HN 0.803 nan 8.240 nan 0.000 0.479 111 E N 1.278 121.468 120.200 -0.017 0.000 2.158 111 E HA 0.170 4.520 4.350 -0.000 0.000 0.191 111 E C 1.679 178.237 176.600 -0.070 0.000 0.982 111 E CA 0.741 57.093 56.400 -0.080 0.000 0.823 111 E CB -0.399 29.226 29.700 -0.124 0.000 0.766 111 E HN 0.693 nan 8.360 nan 0.000 0.468 112 G N -0.270 108.567 108.800 0.061 0.000 2.205 112 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.180 112 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.180 112 G C 0.362 175.459 174.900 0.328 0.000 1.004 112 G CA -0.173 45.056 45.100 0.215 0.000 0.670 112 G HN 0.538 nan 8.290 nan 0.000 0.496 113 G N -0.354 108.572 108.800 0.209 0.000 2.562 113 G HA2 0.554 4.514 3.960 -0.000 0.000 0.275 113 G HA3 0.554 4.514 3.960 -0.000 0.000 0.275 113 G C 0.394 175.363 174.900 0.114 0.000 1.196 113 G CA -0.582 44.571 45.100 0.089 0.000 0.908 113 G HN 0.644 nan 8.290 nan 0.000 0.524 114 L N 0.480 121.772 121.223 0.116 0.000 2.490 114 L HA 0.017 4.357 4.340 -0.000 0.000 0.274 114 L C -0.002 176.915 176.870 0.077 0.000 1.201 114 L CA -0.126 54.766 54.840 0.087 0.000 0.869 114 L CB 0.729 42.836 42.059 0.080 0.000 1.123 114 L HN 0.464 nan 8.230 nan 0.000 0.484 115 D N 3.661 124.125 120.400 0.105 0.000 2.517 115 D HA 0.086 4.726 4.640 -0.000 0.000 0.220 115 D C 0.992 177.419 176.300 0.211 0.000 1.158 115 D CA -0.184 53.916 54.000 0.165 0.000 0.992 115 D CB 0.722 41.667 40.800 0.242 0.000 1.058 115 D HN 0.289 nan 8.370 nan 0.000 0.516 116 V N 2.766 122.770 119.914 0.150 0.000 2.515 116 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 116 V C 2.436 178.670 176.094 0.233 0.000 1.058 116 V CA 0.866 63.272 62.300 0.177 0.000 1.064 116 V CB -0.192 31.717 31.823 0.144 0.000 0.675 116 V HN 0.408 nan 8.190 nan 0.000 0.461 117 V N 1.220 121.232 119.914 0.163 0.000 2.295 117 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 117 V C 2.608 178.762 176.094 0.099 0.000 1.049 117 V CA 2.303 64.672 62.300 0.115 0.000 1.024 117 V CB -1.310 30.542 31.823 0.048 0.000 0.648 117 V HN 0.607 nan 8.190 nan 0.000 0.447 118 G N -1.724 107.125 108.800 0.083 0.000 2.534 118 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 118 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 118 G C 0.982 175.739 174.900 -0.238 0.000 1.128 118 G CA 0.396 45.462 45.100 -0.057 0.000 0.784 118 G HN 0.657 nan 8.290 nan 0.000 0.542 119 H N -1.269 117.860 119.070 0.098 0.000 2.562 119 H HA 0.184 4.740 4.556 -0.000 0.000 0.249 119 H C 0.833 176.215 175.328 0.090 0.000 1.195 119 H CA -0.855 55.240 56.048 0.079 0.000 0.938 119 H CB 0.148 29.938 29.762 0.046 0.000 1.891 119 H HN 0.249 nan 8.280 nan 0.000 0.595 120 F N 2.545 122.533 119.950 0.063 0.000 2.065 120 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 120 F C 1.733 177.555 175.800 0.037 0.000 1.112 120 F CA 1.848 59.874 58.000 0.043 0.000 1.212 120 F CB 0.207 39.215 39.000 0.014 0.000 0.975 120 F HN 0.093 nan 8.300 nan 0.000 0.476 121 D N 0.256 120.686 120.400 0.051 0.000 2.144 121 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 121 D C 2.359 178.602 176.300 -0.094 0.000 0.978 121 D CA 1.383 55.352 54.000 -0.052 0.000 0.833 121 D CB -0.688 40.154 40.800 0.069 0.000 0.961 121 D HN 0.407 nan 8.370 nan 0.000 0.470 122 A N 0.699 123.506 122.820 -0.021 0.000 1.898 122 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 122 A C 2.530 180.075 177.584 -0.066 0.000 1.181 122 A CA 1.096 53.125 52.037 -0.013 0.000 0.620 122 A CB -0.680 18.354 19.000 0.057 0.000 0.819 122 A HN 0.141 nan 8.150 nan 0.000 0.442 123 V N 0.183 120.041 119.914 -0.093 0.000 2.427 123 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 123 V C 2.643 178.615 176.094 -0.202 0.000 1.051 123 V CA 2.148 64.375 62.300 -0.121 0.000 1.048 123 V CB -0.825 30.944 31.823 -0.089 0.000 0.666 123 V HN 0.697 nan 8.190 nan 0.000 0.456 124 R N 0.590 120.870 120.500 -0.366 0.000 2.081 124 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 124 R C 2.261 178.447 176.300 -0.190 0.000 1.131 124 R CA 1.704 57.586 56.100 -0.363 0.000 0.960 124 R CB -0.428 29.528 30.300 -0.574 0.000 0.856 124 R HN 0.453 nan 8.270 nan 0.000 0.436 125 A N 0.841 123.572 122.820 -0.147 0.000 1.933 125 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 125 A C 2.377 179.921 177.584 -0.066 0.000 1.175 125 A CA 1.574 53.560 52.037 -0.084 0.000 0.628 125 A CB -0.718 18.247 19.000 -0.057 0.000 0.814 125 A HN 0.557 nan 8.150 nan 0.000 0.444 126 A N -0.942 121.837 122.820 -0.068 0.000 1.902 126 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 126 A C 2.298 179.852 177.584 -0.049 0.000 1.181 126 A CA 1.693 53.700 52.037 -0.050 0.000 0.623 126 A CB -1.278 17.695 19.000 -0.046 0.000 0.818 126 A HN 0.598 nan 8.150 nan 0.000 0.443 127 C N -0.750 118.510 119.300 -0.067 0.000 2.429 127 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 127 C C 2.734 177.696 174.990 -0.046 0.000 1.262 127 C CA 1.277 60.262 59.018 -0.056 0.000 1.733 127 C CB -0.710 26.986 27.740 -0.073 0.000 2.010 127 C HN 0.547 nan 8.230 nan 0.000 0.483 128 K N 1.093 121.461 120.400 -0.053 0.000 2.057 128 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 128 K C 2.272 178.853 176.600 -0.031 0.000 1.050 128 K CA 1.698 57.960 56.287 -0.041 0.000 0.935 128 K CB -0.578 31.896 32.500 -0.044 0.000 0.715 128 K HN 0.777 nan 8.250 nan 0.000 0.439 129 Q N 0.023 119.804 119.800 -0.031 0.000 2.123 129 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 129 Q C 2.103 178.090 176.000 -0.022 0.000 0.966 129 Q CA 1.140 56.929 55.803 -0.024 0.000 0.845 129 Q CB -0.223 28.501 28.738 -0.023 0.000 0.907 129 Q HN 0.206 nan 8.270 nan 0.000 0.439 130 L N 0.620 121.830 121.223 -0.023 0.000 2.109 130 L HA -0.043 4.296 4.340 -0.000 0.000 0.207 130 L C 2.677 179.536 176.870 -0.017 0.000 1.086 130 L CA 0.947 55.776 54.840 -0.019 0.000 0.760 130 L CB -0.513 41.536 42.059 -0.017 0.000 0.910 130 L HN 0.396 nan 8.230 nan 0.000 0.437 131 A N -0.424 122.385 122.820 -0.018 0.000 1.969 131 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 131 A C 1.822 179.397 177.584 -0.014 0.000 1.169 131 A CA 1.640 53.669 52.037 -0.014 0.000 0.635 131 A CB -0.401 18.590 19.000 -0.015 0.000 0.810 131 A HN 0.317 nan 8.150 nan 0.000 0.445 132 D N 0.185 120.575 120.400 -0.016 0.000 2.219 132 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 132 D C 1.775 178.066 176.300 -0.016 0.000 0.970 132 D CA 1.332 55.324 54.000 -0.015 0.000 0.851 132 D CB -0.202 40.589 40.800 -0.015 0.000 0.943 132 D HN 0.438 nan 8.370 nan 0.000 0.488 133 A N -0.581 122.228 122.820 -0.018 0.000 2.278 133 A HA 0.467 4.787 4.320 -0.000 0.000 0.212 133 A C 1.716 179.284 177.584 -0.026 0.000 1.213 133 A CA 0.831 52.855 52.037 -0.022 0.000 0.840 133 A CB -0.203 18.783 19.000 -0.023 0.000 0.866 133 A HN 0.212 nan 8.150 nan 0.000 0.489 134 G N -1.397 107.390 108.800 -0.021 0.000 2.159 134 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.256 134 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.256 134 G C 0.163 175.051 174.900 -0.021 0.000 0.977 134 G CA 0.160 45.248 45.100 -0.021 0.000 0.652 134 G HN 0.804 nan 8.290 nan 0.000 0.531 135 V N 0.764 120.667 119.914 -0.019 0.000 2.546 135 V HA 0.464 4.583 4.120 -0.000 0.000 0.284 135 V C 1.072 177.169 176.094 0.004 0.000 1.050 135 V CA -0.374 61.921 62.300 -0.010 0.000 0.981 135 V CB 1.498 33.314 31.823 -0.011 0.000 0.990 135 V HN 0.478 nan 8.190 nan 0.000 0.474 136 R N 3.871 124.383 120.500 0.020 0.000 2.242 136 R HA 0.454 4.794 4.340 -0.000 0.000 0.334 136 R C -1.049 175.264 176.300 0.021 0.000 1.071 136 R CA -0.245 55.870 56.100 0.024 0.000 0.922 136 R CB 0.729 31.052 30.300 0.037 0.000 1.023 136 R HN 0.579 nan 8.270 nan 0.000 0.458 137 V N 3.845 123.768 119.914 0.014 0.000 2.481 137 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 137 V C 0.066 176.171 176.094 0.018 0.000 1.042 137 V CA -0.294 62.013 62.300 0.011 0.000 0.928 137 V CB 1.514 33.336 31.823 -0.001 0.000 0.986 137 V HN 0.851 nan 8.190 nan 0.000 0.462 138 S N 5.028 120.742 115.700 0.022 0.000 2.566 138 S HA 0.823 5.293 4.470 -0.000 0.000 0.298 138 S C -1.110 173.514 174.600 0.039 0.000 1.083 138 S CA -0.672 57.548 58.200 0.033 0.000 0.978 138 S CB 1.228 64.451 63.200 0.040 0.000 1.073 138 S HN 0.538 nan 8.310 nan 0.000 0.491 139 L N 3.435 124.688 121.223 0.050 0.000 2.362 139 L HA 0.560 4.900 4.340 -0.000 0.000 0.275 139 L C -0.912 176.018 176.870 0.100 0.000 0.998 139 L CA -0.752 54.127 54.840 0.065 0.000 0.820 139 L CB 1.681 43.765 42.059 0.042 0.000 1.270 139 L HN 0.719 nan 8.230 nan 0.000 0.415 140 F N 5.858 125.786 119.950 -0.036 0.000 2.421 140 F HA 0.639 5.166 4.527 -0.000 0.000 0.358 140 F C -0.056 175.731 175.800 -0.022 0.000 1.115 140 F CA -0.486 57.485 58.000 -0.048 0.000 1.160 140 F CB 0.484 39.428 39.000 -0.093 0.000 1.123 140 F HN 0.329 nan 8.300 nan 0.000 0.508 141 I N 2.115 122.393 120.570 -0.486 0.000 3.006 141 I HA 0.463 4.633 4.170 -0.000 0.000 0.306 141 I C -1.262 174.653 176.117 -0.336 0.000 1.250 141 I CA -1.218 59.896 61.300 -0.309 0.000 0.996 141 I CB 1.910 39.840 38.000 -0.117 0.000 1.261 141 I HN 0.249 nan 8.210 nan 0.000 0.442 142 D N 4.350 124.637 120.400 -0.188 0.000 2.382 142 D HA 0.178 4.818 4.640 -0.000 0.000 0.240 142 D C -2.188 174.041 176.300 -0.119 0.000 1.146 142 D CA -0.970 52.945 54.000 -0.142 0.000 0.897 142 D CB 0.606 41.346 40.800 -0.099 0.000 1.197 142 D HN 0.431 nan 8.370 nan 0.000 0.432 143 P HA 0.047 nan 4.420 nan 0.000 0.235 143 P C -0.639 176.615 177.300 -0.077 0.000 1.765 143 P CA 0.154 63.196 63.100 -0.096 0.000 1.034 143 P CB 0.063 31.701 31.700 -0.104 0.000 1.984 144 D N 1.203 121.564 120.400 -0.064 0.000 2.593 144 D HA 0.059 4.699 4.640 -0.000 0.000 0.251 144 D C 0.574 176.853 176.300 -0.036 0.000 1.140 144 D CA -0.449 53.523 54.000 -0.046 0.000 0.855 144 D CB 1.907 42.684 40.800 -0.039 0.000 1.267 144 D HN 0.076 nan 8.370 nan 0.000 0.532 145 E N 2.726 122.905 120.200 -0.034 0.000 2.118 145 E HA -0.208 4.141 4.350 -0.000 0.000 0.195 145 E C 1.702 178.292 176.600 -0.016 0.000 0.992 145 E CA 1.296 57.679 56.400 -0.028 0.000 0.804 145 E CB 0.183 29.865 29.700 -0.031 0.000 0.741 145 E HN 0.599 nan 8.360 nan 0.000 0.458 146 A N 0.751 123.563 122.820 -0.014 0.000 1.902 146 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 146 A C 2.107 179.696 177.584 0.008 0.000 1.181 146 A CA 1.211 53.244 52.037 -0.007 0.000 0.623 146 A CB -0.334 18.660 19.000 -0.010 0.000 0.818 146 A HN 0.229 nan 8.150 nan 0.000 0.443 147 Q N -0.321 119.484 119.800 0.007 0.000 2.119 147 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 147 Q C 2.165 178.184 176.000 0.031 0.000 0.972 147 Q CA 1.212 57.029 55.803 0.023 0.000 0.847 147 Q CB -0.404 28.337 28.738 0.005 0.000 0.903 147 Q HN 0.774 nan 8.270 nan 0.000 0.433 148 I N 0.540 121.116 120.570 0.010 0.000 2.163 148 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 148 I C 2.627 178.778 176.117 0.058 0.000 1.085 148 I CA 1.188 62.498 61.300 0.017 0.000 1.347 148 I CB -0.289 37.703 38.000 -0.014 0.000 1.044 148 I HN 0.157 nan 8.210 nan 0.000 0.408 149 R N 0.716 121.245 120.500 0.049 0.000 2.083 149 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 149 R C 2.435 178.810 176.300 0.124 0.000 1.137 149 R CA 1.711 57.861 56.100 0.084 0.000 0.951 149 R CB -0.618 29.706 30.300 0.040 0.000 0.851 149 R HN 0.404 nan 8.270 nan 0.000 0.434 150 A N 1.256 124.133 122.820 0.096 0.000 1.908 150 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 150 A C 2.410 180.141 177.584 0.244 0.000 1.181 150 A CA 1.830 53.962 52.037 0.158 0.000 0.627 150 A CB -0.638 18.450 19.000 0.146 0.000 0.818 150 A HN 0.426 nan 8.150 nan 0.000 0.445 151 A N -0.712 122.205 122.820 0.161 0.000 1.892 151 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 151 A C 2.058 179.729 177.584 0.145 0.000 1.188 151 A CA 2.375 54.489 52.037 0.129 0.000 0.631 151 A CB -0.967 18.084 19.000 0.085 0.000 0.822 151 A HN 0.811 nan 8.150 nan 0.000 0.447 152 H N 0.040 119.154 119.070 0.073 0.000 2.353 152 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 152 H C 1.776 177.161 175.328 0.095 0.000 1.090 152 H CA 1.988 58.073 56.048 0.061 0.000 1.327 152 H CB -0.217 29.567 29.762 0.037 0.000 1.383 152 H HN 0.624 nan 8.280 nan 0.000 0.508 153 E N -0.713 119.500 120.200 0.022 0.000 2.338 153 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 153 E C 1.985 178.693 176.600 0.179 0.000 1.007 153 E CA 1.217 57.651 56.400 0.057 0.000 0.849 153 E CB 0.050 29.856 29.700 0.176 0.000 0.774 153 E HN 0.724 nan 8.360 nan 0.000 0.506 154 T N -3.083 111.539 114.554 0.113 0.000 2.995 154 T HA 0.059 4.409 4.350 -0.000 0.000 0.269 154 T C 1.741 176.379 174.700 -0.104 0.000 1.091 154 T CA 0.837 62.867 62.100 -0.115 0.000 1.128 154 T CB 0.179 68.945 68.868 -0.171 0.000 0.891 154 T HN 0.302 nan 8.240 nan 0.000 0.492 155 G N 1.259 110.007 108.800 -0.086 0.000 2.232 155 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.226 155 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.226 155 G C 0.401 175.279 174.900 -0.037 0.000 0.996 155 G CA -0.128 44.928 45.100 -0.074 0.000 0.626 155 G HN 1.264 nan 8.290 nan 0.000 0.509 156 A N 1.531 124.337 122.820 -0.025 0.000 2.561 156 A HA 0.514 4.834 4.320 -0.000 0.000 0.251 156 A C 0.006 177.609 177.584 0.031 0.000 1.062 156 A CA 0.479 52.517 52.037 0.002 0.000 0.761 156 A CB 0.329 19.334 19.000 0.009 0.000 0.986 156 A HN 0.242 nan 8.150 nan 0.000 0.510 157 P HA 0.058 nan 4.420 nan 0.000 0.231 157 P C -0.010 177.317 177.300 0.045 0.000 1.168 157 P CA 0.692 63.819 63.100 0.044 0.000 0.779 157 P CB 0.077 31.795 31.700 0.031 0.000 0.844 158 V N 1.399 121.335 119.914 0.037 0.000 2.962 158 V HA 0.459 4.578 4.120 -0.000 0.000 0.313 158 V C 0.187 176.301 176.094 0.033 0.000 1.099 158 V CA -1.078 61.242 62.300 0.032 0.000 0.971 158 V CB 2.541 34.381 31.823 0.028 0.000 1.028 158 V HN -0.081 nan 8.190 nan 0.000 0.430 159 I N -0.327 120.258 120.570 0.025 0.000 2.647 159 I HA 0.764 4.934 4.170 -0.000 0.000 0.295 159 I C -0.725 175.402 176.117 0.016 0.000 1.078 159 I CA -0.612 60.698 61.300 0.018 0.000 1.048 159 I CB 2.321 40.321 38.000 0.001 0.000 1.239 159 I HN 0.719 nan 8.210 nan 0.000 0.421 160 E N 5.656 125.874 120.200 0.030 0.000 2.158 160 E HA 0.522 4.872 4.350 -0.000 0.000 0.271 160 E C -1.550 175.004 176.600 -0.076 0.000 0.911 160 E CA -0.790 55.640 56.400 0.049 0.000 0.767 160 E CB 1.869 31.686 29.700 0.196 0.000 1.120 160 E HN 0.662 nan 8.360 nan 0.000 0.405 161 L N 3.989 125.164 121.223 -0.079 0.000 2.305 161 L HA 0.187 4.527 4.340 -0.000 0.000 0.281 161 L C 0.374 177.163 176.870 -0.136 0.000 1.085 161 L CA -0.773 53.977 54.840 -0.150 0.000 0.813 161 L CB 0.703 42.702 42.059 -0.101 0.000 1.157 161 L HN 0.552 nan 8.230 nan 0.000 0.436 162 H N 2.762 121.578 119.070 -0.424 0.000 3.289 162 H HA 0.017 4.573 4.556 -0.000 0.000 0.248 162 H C 0.630 175.910 175.328 -0.079 0.000 1.175 162 H CA -0.225 55.625 56.048 -0.331 0.000 1.496 162 H CB 0.443 29.910 29.762 -0.490 0.000 1.571 162 H HN 0.639 nan 8.280 nan 0.000 0.495 163 T N 0.476 115.225 114.554 0.326 0.000 3.219 163 T HA 0.091 4.441 4.350 -0.000 0.000 0.249 163 T C 2.074 176.990 174.700 0.362 0.000 1.099 163 T CA 0.102 62.367 62.100 0.275 0.000 0.988 163 T CB 0.159 69.163 68.868 0.226 0.000 0.999 163 T HN 0.534 nan 8.240 nan 0.000 0.550 164 G N 2.203 111.252 108.800 0.415 0.000 2.421 164 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.216 164 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.216 164 G C 1.805 176.768 174.900 0.106 0.000 1.171 164 G CA 0.025 45.320 45.100 0.326 0.000 0.775 164 G HN 0.449 nan 8.290 nan 0.000 0.543 165 R N -1.000 119.489 120.500 -0.019 0.000 2.096 165 R HA -0.077 4.262 4.340 -0.000 0.000 0.235 165 R C 2.282 178.610 176.300 0.047 0.000 1.127 165 R CA 1.314 57.405 56.100 -0.014 0.000 0.968 165 R CB -0.544 29.726 30.300 -0.049 0.000 0.861 165 R HN 0.558 nan 8.270 nan 0.000 0.440 166 Y N 1.124 121.424 120.300 -0.000 0.000 2.097 166 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 166 Y C 2.304 178.210 175.900 0.009 0.000 1.152 166 Y CA 1.681 59.796 58.100 0.025 0.000 1.136 166 Y CB -0.338 38.156 38.460 0.057 0.000 0.975 166 Y HN 0.049 nan 8.280 nan 0.000 0.498 167 A N 0.143 122.956 122.820 -0.012 0.000 1.908 167 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 167 A C 1.571 179.062 177.584 -0.155 0.000 1.181 167 A CA 2.018 53.971 52.037 -0.139 0.000 0.627 167 A CB -0.759 18.280 19.000 0.065 0.000 0.818 167 A HN 0.596 nan 8.150 nan 0.000 0.445 168 D N 0.164 120.508 120.400 -0.093 0.000 2.319 168 D HA 0.351 4.991 4.640 -0.000 0.000 0.230 168 D C 0.651 176.761 176.300 -0.316 0.000 1.094 168 D CA 0.635 54.540 54.000 -0.158 0.000 0.856 168 D CB -0.330 40.409 40.800 -0.101 0.000 0.915 168 D HN 0.450 nan 8.370 nan 0.000 0.517 169 A N 0.542 123.212 122.820 -0.249 0.000 2.531 169 A HA -0.058 4.262 4.320 -0.000 0.000 0.236 169 A C 0.909 178.341 177.584 -0.253 0.000 1.062 169 A CA 0.228 52.136 52.037 -0.216 0.000 0.760 169 A CB 0.211 19.130 19.000 -0.136 0.000 0.995 169 A HN 0.274 nan 8.150 nan 0.000 0.501 170 H N 0.802 119.865 119.070 -0.011 0.000 2.563 170 H HA 0.075 4.630 4.556 -0.000 0.000 0.264 170 H C -0.102 175.222 175.328 -0.007 0.000 0.957 170 H CA 1.148 57.193 56.048 -0.004 0.000 1.173 170 H CB 0.422 30.186 29.762 0.002 0.000 1.420 170 H HN 0.917 nan 8.280 nan 0.000 0.551 171 D N -2.127 118.317 120.400 0.073 0.000 2.671 171 D HA 0.167 4.806 4.640 -0.000 0.000 0.273 171 D C 0.617 176.925 176.300 0.013 0.000 1.264 171 D CA -0.263 53.761 54.000 0.040 0.000 0.788 171 D CB 1.024 41.853 40.800 0.049 0.000 1.324 171 D HN -0.104 nan 8.370 nan 0.000 0.424 172 A N 0.648 123.472 122.820 0.007 0.000 1.917 172 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 172 A C 2.189 179.783 177.584 0.017 0.000 1.182 172 A CA 3.113 55.151 52.037 0.002 0.000 0.633 172 A CB -1.087 17.913 19.000 0.000 0.000 0.819 172 A HN 0.754 nan 8.150 nan 0.000 0.448 173 A N -0.614 122.221 122.820 0.025 0.000 1.855 173 A HA -0.172 4.147 4.320 -0.000 0.000 0.215 173 A C 2.059 179.670 177.584 0.045 0.000 1.191 173 A CA 1.737 53.794 52.037 0.034 0.000 0.613 173 A CB -0.633 18.385 19.000 0.030 0.000 0.829 173 A HN 0.646 nan 8.150 nan 0.000 0.442 174 E N -0.583 119.643 120.200 0.044 0.000 2.118 174 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 174 E C 2.185 178.820 176.600 0.058 0.000 0.992 174 E CA 1.550 57.980 56.400 0.049 0.000 0.804 174 E CB -0.132 29.599 29.700 0.051 0.000 0.741 174 E HN 0.772 nan 8.360 nan 0.000 0.458 175 Q N 0.238 120.062 119.800 0.039 0.000 2.119 175 Q HA -0.240 4.099 4.340 -0.000 0.000 0.201 175 Q C 2.191 178.302 176.000 0.186 0.000 0.972 175 Q CA 1.706 57.539 55.803 0.050 0.000 0.847 175 Q CB 0.002 28.705 28.738 -0.059 0.000 0.903 175 Q HN 0.271 nan 8.270 nan 0.000 0.433 176 Q N 0.030 119.912 119.800 0.137 0.000 2.046 176 Q HA -0.185 4.154 4.340 -0.000 0.000 0.200 176 Q C 2.046 178.176 176.000 0.217 0.000 0.975 176 Q CA 1.502 57.412 55.803 0.178 0.000 0.836 176 Q CB 0.071 28.867 28.738 0.097 0.000 0.896 176 Q HN 0.264 nan 8.270 nan 0.000 0.428 177 R N -0.048 120.535 120.500 0.139 0.000 2.096 177 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 177 R C 2.256 178.624 176.300 0.114 0.000 1.139 177 R CA 1.721 57.885 56.100 0.106 0.000 0.952 177 R CB -0.052 30.289 30.300 0.069 0.000 0.854 177 R HN 0.304 nan 8.270 nan 0.000 0.436 178 E N -0.260 120.031 120.200 0.152 0.000 2.106 178 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 178 E C 1.728 178.433 176.600 0.176 0.000 0.984 178 E CA 0.795 57.286 56.400 0.153 0.000 0.806 178 E CB -0.277 29.535 29.700 0.187 0.000 0.750 178 E HN 0.280 nan 8.360 nan 0.000 0.458 179 F N 2.277 122.318 119.950 0.151 0.000 2.126 179 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 179 F C 2.050 177.825 175.800 -0.041 0.000 1.096 179 F CA 1.693 59.695 58.000 0.003 0.000 1.255 179 F CB 0.024 39.067 39.000 0.072 0.000 0.997 179 F HN -0.043 nan 8.300 nan 0.000 0.479 180 E N -0.262 119.924 120.200 -0.022 0.000 2.150 180 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 180 E C 2.298 178.797 176.600 -0.168 0.000 0.985 180 E CA 0.855 57.180 56.400 -0.126 0.000 0.814 180 E CB -0.106 29.613 29.700 0.031 0.000 0.752 180 E HN 0.373 nan 8.360 nan 0.000 0.466 181 R N 0.169 120.604 120.500 -0.110 0.000 2.096 181 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 181 R C 2.052 178.250 176.300 -0.169 0.000 1.127 181 R CA 0.872 56.908 56.100 -0.107 0.000 0.968 181 R CB -0.097 30.167 30.300 -0.061 0.000 0.861 181 R HN 0.185 nan 8.270 nan 0.000 0.440 182 I N 0.428 120.849 120.570 -0.248 0.000 2.233 182 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 182 I C 2.534 178.441 176.117 -0.349 0.000 1.093 182 I CA 1.219 62.341 61.300 -0.297 0.000 1.380 182 I CB -1.424 36.353 38.000 -0.372 0.000 1.067 182 I HN 0.125 nan 8.210 nan 0.000 0.413 183 A N 1.030 123.532 122.820 -0.530 0.000 1.892 183 A HA -0.282 4.037 4.320 -0.000 0.000 0.218 183 A C 2.464 179.902 177.584 -0.243 0.000 1.188 183 A CA 3.112 54.883 52.037 -0.444 0.000 0.631 183 A CB -1.275 17.391 19.000 -0.556 0.000 0.822 183 A HN 0.552 nan 8.150 nan 0.000 0.447 184 T N -2.822 111.613 114.554 -0.198 0.000 2.904 184 T HA 0.097 4.446 4.350 -0.000 0.000 0.267 184 T C 1.874 176.506 174.700 -0.113 0.000 1.059 184 T CA 1.619 63.644 62.100 -0.126 0.000 1.137 184 T CB -0.734 68.078 68.868 -0.093 0.000 0.879 184 T HN 0.438 nan 8.240 nan 0.000 0.467 185 G N 1.094 109.817 108.800 -0.128 0.000 2.440 185 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 185 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 185 G C 1.639 176.477 174.900 -0.103 0.000 1.154 185 G CA 0.999 46.034 45.100 -0.109 0.000 0.767 185 G HN 0.487 nan 8.290 nan 0.000 0.552 186 V N 1.312 121.151 119.914 -0.124 0.000 2.343 186 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 186 V C 2.597 178.640 176.094 -0.086 0.000 1.051 186 V CA 2.145 64.382 62.300 -0.105 0.000 1.036 186 V CB -0.405 31.344 31.823 -0.122 0.000 0.654 186 V HN 0.269 nan 8.190 nan 0.000 0.451 187 D N 0.604 120.951 120.400 -0.090 0.000 2.104 187 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 187 D C 2.244 178.503 176.300 -0.068 0.000 0.994 187 D CA 1.749 55.706 54.000 -0.072 0.000 0.830 187 D CB -0.438 40.320 40.800 -0.069 0.000 0.959 187 D HN 0.435 nan 8.370 nan 0.000 0.452 188 A N 0.734 123.511 122.820 -0.071 0.000 1.908 188 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 188 A C 2.385 179.924 177.584 -0.074 0.000 1.181 188 A CA 2.257 54.253 52.037 -0.068 0.000 0.627 188 A CB -1.089 17.874 19.000 -0.062 0.000 0.818 188 A HN 0.322 nan 8.150 nan 0.000 0.445 189 G N -0.268 108.491 108.800 -0.068 0.000 2.394 189 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.215 189 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.215 189 G C 1.526 176.385 174.900 -0.069 0.000 1.165 189 G CA 1.006 46.068 45.100 -0.063 0.000 0.784 189 G HN 0.464 nan 8.290 nan 0.000 0.535 190 I N 1.491 122.024 120.570 -0.062 0.000 2.286 190 I HA -0.151 4.018 4.170 -0.000 0.000 0.248 190 I C 3.230 179.306 176.117 -0.067 0.000 1.115 190 I CA 0.872 62.138 61.300 -0.055 0.000 1.392 190 I CB -0.137 37.835 38.000 -0.047 0.000 1.065 190 I HN 0.228 nan 8.210 nan 0.000 0.418 191 A N 0.493 123.269 122.820 -0.074 0.000 2.076 191 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 191 A C 2.111 179.624 177.584 -0.118 0.000 1.160 191 A CA 1.424 53.413 52.037 -0.080 0.000 0.653 191 A CB -0.643 18.314 19.000 -0.073 0.000 0.801 191 A HN 0.478 nan 8.150 nan 0.000 0.455 192 L N -1.858 119.264 121.223 -0.169 0.000 2.607 192 L HA 0.280 4.620 4.340 -0.000 0.000 0.228 192 L C 1.543 178.254 176.870 -0.264 0.000 1.123 192 L CA 0.466 55.112 54.840 -0.324 0.000 0.890 192 L CB 0.119 41.877 42.059 -0.502 0.000 1.103 192 L HN 0.532 nan 8.230 nan 0.000 0.468 193 G N 0.538 109.268 108.800 -0.117 0.000 2.141 193 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 193 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 193 G C 0.140 175.038 174.900 -0.003 0.000 0.982 193 G CA -0.274 44.801 45.100 -0.041 0.000 0.662 193 G HN 0.194 nan 8.290 nan 0.000 0.527 194 L N -0.062 121.152 121.223 -0.015 0.000 2.371 194 L HA 0.528 4.867 4.340 -0.000 0.000 0.272 194 L C 0.727 177.598 176.870 0.002 0.000 1.124 194 L CA -0.827 54.023 54.840 0.017 0.000 0.816 194 L CB 0.860 42.931 42.059 0.021 0.000 1.129 194 L HN -0.081 nan 8.230 nan 0.000 0.448 195 K N 1.777 122.184 120.400 0.011 0.000 2.276 195 K HA 0.346 4.666 4.320 -0.000 0.000 0.283 195 K C -0.730 175.870 176.600 0.001 0.000 1.044 195 K CA -0.101 56.188 56.287 0.004 0.000 0.944 195 K CB 1.378 33.884 32.500 0.010 0.000 1.012 195 K HN 0.328 nan 8.250 nan 0.000 0.472 196 V N 3.796 123.704 119.914 -0.010 0.000 2.448 196 V HA 0.553 4.672 4.120 -0.000 0.000 0.295 196 V C -0.987 175.099 176.094 -0.013 0.000 1.025 196 V CA -0.627 61.664 62.300 -0.016 0.000 0.859 196 V CB 1.411 33.214 31.823 -0.035 0.000 0.988 196 V HN 0.712 nan 8.190 nan 0.000 0.431 197 N N 4.061 122.761 118.700 -0.001 0.000 2.563 197 N HA 0.982 5.722 4.740 -0.000 0.000 0.288 197 N C -0.223 175.295 175.510 0.013 0.000 1.246 197 N CA 0.151 53.207 53.050 0.010 0.000 0.946 197 N CB 2.010 40.514 38.487 0.029 0.000 1.213 197 N HN 1.159 nan 8.380 nan 0.000 0.578 198 A N -2.186 120.652 122.820 0.031 0.000 2.515 198 A HA 0.772 5.092 4.320 -0.000 0.000 0.299 198 A C 0.170 177.806 177.584 0.086 0.000 1.179 198 A CA 0.113 52.181 52.037 0.052 0.000 0.656 198 A CB 0.812 19.814 19.000 0.004 0.000 1.306 198 A HN 0.824 nan 8.150 nan 0.000 0.459 199 G N -1.512 107.363 108.800 0.125 0.000 3.033 199 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.208 199 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.208 199 G C 0.152 175.142 174.900 0.151 0.000 1.006 199 G CA 0.285 45.450 45.100 0.108 0.000 0.808 199 G HN 1.341 nan 8.290 nan 0.000 0.499 200 H N 1.548 120.704 119.070 0.142 0.000 3.070 200 H HA 0.358 4.914 4.556 -0.000 0.000 0.313 200 H C 1.590 177.018 175.328 0.167 0.000 0.997 200 H CA 1.967 58.103 56.048 0.147 0.000 1.438 200 H CB 0.376 30.254 29.762 0.193 0.000 1.455 200 H HN 1.305 nan 8.280 nan 0.000 0.575 201 G N 4.625 113.399 108.800 -0.043 0.000 2.184 201 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 201 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 201 G C 0.506 175.427 174.900 0.035 0.000 0.975 201 G CA 0.336 45.472 45.100 0.060 0.000 0.642 201 G HN 0.594 nan 8.290 nan 0.000 0.536 202 L N 1.043 122.284 121.223 0.030 0.000 2.426 202 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 202 L C 1.016 177.851 176.870 -0.058 0.000 1.169 202 L CA -0.110 54.699 54.840 -0.050 0.000 0.836 202 L CB 0.602 42.660 42.059 -0.002 0.000 1.112 202 L HN 0.638 nan 8.230 nan 0.000 0.465 203 H N -0.308 118.745 119.070 -0.028 0.000 3.161 203 H HA 0.264 4.820 4.556 -0.000 0.000 0.285 203 H C -0.342 174.888 175.328 -0.163 0.000 1.588 203 H CA -0.875 55.109 56.048 -0.106 0.000 1.218 203 H CB 0.222 30.014 29.762 0.050 0.000 1.841 203 H HN 0.299 nan 8.280 nan 0.000 0.623 204 Y N -0.457 119.981 120.300 0.230 0.000 2.583 204 Y HA 0.055 4.605 4.550 -0.000 0.000 0.293 204 Y C 1.730 177.686 175.900 0.093 0.000 1.157 204 Y CA 1.309 59.440 58.100 0.051 0.000 1.315 204 Y CB 0.225 38.594 38.460 -0.152 0.000 1.021 204 Y HN 0.830 nan 8.280 nan 0.000 0.536 205 T N -4.387 110.387 114.554 0.367 0.000 3.040 205 T HA 0.068 4.418 4.350 -0.000 0.000 0.266 205 T C 1.008 175.813 174.700 0.176 0.000 1.005 205 T CA 0.313 62.544 62.100 0.218 0.000 0.906 205 T CB -0.233 68.725 68.868 0.148 0.000 1.082 205 T HN 0.294 nan 8.240 nan 0.000 0.531 206 N N 0.468 119.244 118.700 0.127 0.000 2.181 206 N HA 0.152 4.892 4.740 -0.000 0.000 0.207 206 N C 1.315 176.894 175.510 0.116 0.000 1.182 206 N CA -0.050 53.013 53.050 0.022 0.000 0.893 206 N CB 0.002 38.336 38.487 -0.255 0.000 1.032 206 N HN 0.200 nan 8.380 nan 0.000 0.513 207 V N 0.651 120.591 119.914 0.042 0.000 2.667 207 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 207 V C 1.825 177.939 176.094 0.034 0.000 1.065 207 V CA 1.764 64.078 62.300 0.023 0.000 1.083 207 V CB -0.318 31.471 31.823 -0.056 0.000 0.692 207 V HN 0.157 nan 8.190 nan 0.000 0.468 208 Q N 0.690 120.513 119.800 0.038 0.000 2.061 208 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 208 Q C 2.340 178.354 176.000 0.023 0.000 0.984 208 Q CA 2.264 58.081 55.803 0.024 0.000 0.846 208 Q CB -0.728 28.022 28.738 0.020 0.000 0.902 208 Q HN 0.703 nan 8.270 nan 0.000 0.421 209 A N 0.328 123.163 122.820 0.025 0.000 1.972 209 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 209 A C 1.861 179.520 177.584 0.125 0.000 1.169 209 A CA 1.228 53.251 52.037 -0.024 0.000 0.635 209 A CB -0.451 18.437 19.000 -0.186 0.000 0.810 209 A HN 0.283 nan 8.150 nan 0.000 0.446 210 I N -0.223 120.400 120.570 0.088 0.000 2.333 210 I HA -0.117 4.052 4.170 -0.000 0.000 0.246 210 I C 2.866 179.003 176.117 0.032 0.000 1.106 210 I CA 1.231 62.560 61.300 0.048 0.000 1.411 210 I CB -1.729 36.235 38.000 -0.060 0.000 1.082 210 I HN 0.325 nan 8.210 nan 0.000 0.420 211 A N 1.072 123.904 122.820 0.021 0.000 2.019 211 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 211 A C 2.439 180.034 177.584 0.019 0.000 1.164 211 A CA 1.656 53.698 52.037 0.009 0.000 0.644 211 A CB -0.653 18.347 19.000 0.000 0.000 0.805 211 A HN 0.401 nan 8.150 nan 0.000 0.449 212 A N -0.694 122.148 122.820 0.037 0.000 2.172 212 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 212 A C 0.927 178.544 177.584 0.055 0.000 1.154 212 A CA 0.193 52.255 52.037 0.042 0.000 0.701 212 A CB -0.463 18.562 19.000 0.042 0.000 0.789 212 A HN 0.438 nan 8.150 nan 0.000 0.465 213 L N 0.373 121.630 121.223 0.058 0.000 2.325 213 L HA 0.156 4.496 4.340 -0.000 0.000 0.284 213 L C -1.567 175.303 176.870 0.000 0.000 1.089 213 L CA -1.615 53.242 54.840 0.028 0.000 0.836 213 L CB 0.990 43.039 42.059 -0.018 0.000 1.184 213 L HN 0.085 nan 8.230 nan 0.000 0.444 214 P HA -0.133 nan 4.420 nan 0.000 0.219 214 P C 1.371 178.662 177.300 -0.016 0.000 1.146 214 P CA 0.869 63.965 63.100 -0.006 0.000 0.808 214 P CB 0.291 31.988 31.700 -0.005 0.000 0.779 215 G N -1.132 107.652 108.800 -0.027 0.000 2.813 215 G HA2 0.006 3.965 3.960 -0.000 0.000 0.209 215 G HA3 0.006 3.965 3.960 -0.000 0.000 0.209 215 G C 0.558 175.439 174.900 -0.033 0.000 1.150 215 G CA -0.110 44.971 45.100 -0.032 0.000 0.785 215 G HN 0.176 nan 8.290 nan 0.000 0.535 216 I N 1.777 122.328 120.570 -0.032 0.000 2.452 216 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 216 I C 1.430 177.536 176.117 -0.019 0.000 1.079 216 I CA -0.212 61.070 61.300 -0.030 0.000 1.387 216 I CB 1.161 39.142 38.000 -0.032 0.000 1.404 216 I HN 0.092 nan 8.210 nan 0.000 0.522 217 A N 5.993 128.805 122.820 -0.015 0.000 1.878 217 A HA 0.015 4.335 4.320 -0.000 0.000 0.213 217 A C 0.864 178.443 177.584 -0.008 0.000 1.192 217 A CA 0.720 52.752 52.037 -0.009 0.000 0.619 217 A CB 0.183 19.180 19.000 -0.005 0.000 0.837 217 A HN 0.781 nan 8.150 nan 0.000 0.446 218 E N -0.911 119.286 120.200 -0.006 0.000 2.331 218 E HA 0.583 4.933 4.350 -0.000 0.000 0.275 218 E C -1.882 174.717 176.600 -0.002 0.000 0.895 218 E CA -0.592 55.805 56.400 -0.005 0.000 0.753 218 E CB 1.415 31.114 29.700 -0.001 0.000 1.216 218 E HN 0.245 nan 8.360 nan 0.000 0.434 219 L N 3.790 125.009 121.223 -0.007 0.000 2.298 219 L HA 0.458 4.798 4.340 -0.000 0.000 0.284 219 L C -0.585 176.282 176.870 -0.004 0.000 1.013 219 L CA -0.945 53.893 54.840 -0.003 0.000 0.824 219 L CB 1.415 43.464 42.059 -0.017 0.000 1.221 219 L HN 0.444 nan 8.230 nan 0.000 0.418 220 N N 5.677 124.384 118.700 0.013 0.000 2.500 220 N HA 0.501 5.241 4.740 -0.000 0.000 0.236 220 N C -0.767 174.746 175.510 0.006 0.000 1.022 220 N CA -0.070 52.985 53.050 0.008 0.000 0.935 220 N CB 1.629 40.125 38.487 0.015 0.000 1.147 220 N HN 0.453 nan 8.380 nan 0.000 0.512 221 I N 0.165 120.730 120.570 -0.009 0.000 2.509 221 I HA 0.445 4.614 4.170 -0.000 0.000 0.293 221 I C 1.089 177.214 176.117 0.014 0.000 1.020 221 I CA -0.650 60.644 61.300 -0.010 0.000 1.088 221 I CB 2.301 40.270 38.000 -0.052 0.000 1.267 221 I HN 0.433 nan 8.210 nan 0.000 0.430 222 G N 2.318 111.149 108.800 0.051 0.000 2.446 222 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.202 222 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.202 222 G C 1.242 176.271 174.900 0.214 0.000 1.842 222 G CA 0.189 45.357 45.100 0.113 0.000 0.703 222 G HN 0.682 nan 8.290 nan 0.000 0.731 223 H N 1.221 120.412 119.070 0.201 0.000 2.319 223 H HA -0.132 4.424 4.556 -0.000 0.000 0.297 223 H C 2.692 178.139 175.328 0.197 0.000 1.097 223 H CA 1.946 58.142 56.048 0.247 0.000 1.285 223 H CB -0.128 29.737 29.762 0.171 0.000 1.368 223 H HN 0.276 nan 8.280 nan 0.000 0.495 224 A N 0.961 123.897 122.820 0.194 0.000 1.940 224 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 224 A C 2.723 180.467 177.584 0.267 0.000 1.176 224 A CA 1.510 53.669 52.037 0.203 0.000 0.631 224 A CB -0.684 18.447 19.000 0.218 0.000 0.814 224 A HN 0.472 nan 8.150 nan 0.000 0.446 225 I N -0.657 120.029 120.570 0.193 0.000 2.233 225 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 225 I C 2.310 178.567 176.117 0.233 0.000 1.093 225 I CA 0.966 62.392 61.300 0.211 0.000 1.380 225 I CB -0.288 37.708 38.000 -0.008 0.000 1.067 225 I HN 0.152 nan 8.210 nan 0.000 0.413 226 V N 1.221 121.290 119.914 0.259 0.000 2.332 226 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 226 V C 2.713 178.875 176.094 0.114 0.000 1.055 226 V CA 2.030 64.505 62.300 0.292 0.000 1.038 226 V CB -1.152 30.807 31.823 0.226 0.000 0.651 226 V HN 0.490 nan 8.190 nan 0.000 0.450 227 A N -0.693 122.105 122.820 -0.037 0.000 1.930 227 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 227 A C 2.146 179.845 177.584 0.192 0.000 1.175 227 A CA 2.147 54.174 52.037 -0.017 0.000 0.627 227 A CB -0.764 18.157 19.000 -0.132 0.000 0.815 227 A HN 0.679 nan 8.150 nan 0.000 0.443 228 H N 0.110 119.236 119.070 0.095 0.000 2.326 228 H HA 0.090 4.646 4.556 -0.000 0.000 0.301 228 H C 2.233 177.620 175.328 0.099 0.000 1.081 228 H CA 1.609 57.685 56.048 0.047 0.000 1.334 228 H CB -0.408 29.283 29.762 -0.118 0.000 1.385 228 H HN 0.369 nan 8.280 nan 0.000 0.504 229 A N 0.562 123.458 122.820 0.125 0.000 1.978 229 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 229 A C 2.718 180.326 177.584 0.040 0.000 1.170 229 A CA 2.241 54.337 52.037 0.099 0.000 0.636 229 A CB -1.320 17.895 19.000 0.357 0.000 0.810 229 A HN 0.485 nan 8.150 nan 0.000 0.448 230 V N -3.720 116.201 119.914 0.012 0.000 2.392 230 V HA -0.238 3.881 4.120 -0.000 0.000 0.249 230 V C 2.130 178.039 176.094 -0.308 0.000 1.059 230 V CA 2.290 64.491 62.300 -0.166 0.000 1.051 230 V CB -1.118 30.544 31.823 -0.268 0.000 0.658 230 V HN 0.398 nan 8.190 nan 0.000 0.455 231 F N -0.720 119.187 119.950 -0.071 0.000 2.619 231 F HA 0.318 4.844 4.527 -0.001 0.000 0.293 231 F C 2.165 177.882 175.800 -0.138 0.000 1.119 231 F CA 1.110 59.054 58.000 -0.092 0.000 1.445 231 F CB 0.290 39.238 39.000 -0.086 0.000 1.119 231 F HN 0.014 nan 8.300 nan 0.000 0.573 232 V N -1.266 118.611 119.914 -0.061 0.000 3.572 232 V HA 0.476 4.596 4.120 -0.000 0.000 0.260 232 V C 0.540 176.577 176.094 -0.095 0.000 1.324 232 V CA 0.697 62.895 62.300 -0.170 0.000 1.068 232 V CB 0.285 31.771 31.823 -0.562 0.000 0.837 232 V HN 0.352 nan 8.190 nan 0.000 0.450 233 G N -1.248 107.529 108.800 -0.037 0.000 2.788 233 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.686 233 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.686 233 G C 0.006 174.971 174.900 0.108 0.000 1.147 233 G CA 0.045 45.171 45.100 0.043 0.000 0.755 233 G HN 0.259 nan 8.290 nan 0.000 0.634 234 W N 1.894 123.180 121.300 -0.023 0.000 2.355 234 W HA -0.144 4.515 4.660 -0.001 0.000 0.309 234 W C 1.794 178.327 176.519 0.023 0.000 1.206 234 W CA 2.461 59.810 57.345 0.006 0.000 1.284 234 W CB -0.099 29.366 29.460 0.009 0.000 1.145 234 W HN 0.855 nan 8.180 nan 0.000 0.502 235 D N 0.379 120.848 120.400 0.116 0.000 2.104 235 D HA -0.259 4.381 4.640 -0.000 0.000 0.194 235 D C 1.790 178.057 176.300 -0.056 0.000 0.994 235 D CA 2.147 56.148 54.000 0.000 0.000 0.830 235 D CB -0.448 40.391 40.800 0.064 0.000 0.959 235 D HN -0.043 nan 8.370 nan 0.000 0.452 236 N N 0.011 118.697 118.700 -0.024 0.000 2.166 236 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 236 N C 1.668 177.170 175.510 -0.013 0.000 1.019 236 N CA 1.264 54.300 53.050 -0.023 0.000 0.856 236 N CB -0.521 37.945 38.487 -0.035 0.000 0.993 236 N HN 0.317 nan 8.380 nan 0.000 0.426 237 A N 0.820 123.613 122.820 -0.044 0.000 1.873 237 A HA -0.043 4.276 4.320 -0.000 0.000 0.215 237 A C 2.538 180.140 177.584 0.030 0.000 1.186 237 A CA 1.157 53.241 52.037 0.079 0.000 0.616 237 A CB -0.743 18.280 19.000 0.039 0.000 0.823 237 A HN 0.084 nan 8.150 nan 0.000 0.442 238 V N 0.249 120.022 119.914 -0.235 0.000 2.261 238 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 238 V C 2.684 178.725 176.094 -0.089 0.000 1.047 238 V CA 2.320 64.469 62.300 -0.251 0.000 1.015 238 V CB -0.824 30.750 31.823 -0.415 0.000 0.642 238 V HN 0.645 nan 8.190 nan 0.000 0.446 239 R N -0.110 120.354 120.500 -0.060 0.000 2.081 239 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 239 R C 2.405 178.720 176.300 0.026 0.000 1.131 239 R CA 2.155 58.245 56.100 -0.016 0.000 0.960 239 R CB -0.271 30.024 30.300 -0.009 0.000 0.856 239 R HN 0.699 nan 8.270 nan 0.000 0.436 240 E N 0.039 120.283 120.200 0.074 0.000 2.077 240 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 240 E C 1.961 178.657 176.600 0.160 0.000 0.989 240 E CA 1.458 57.936 56.400 0.131 0.000 0.800 240 E CB -0.085 29.728 29.700 0.187 0.000 0.746 240 E HN 0.196 nan 8.360 nan 0.000 0.452 241 M N 1.301 121.010 119.600 0.182 0.000 2.086 241 M HA -0.158 4.321 4.480 -0.000 0.000 0.261 241 M C 2.054 178.338 176.300 -0.027 0.000 1.067 241 M CA 1.813 57.120 55.300 0.010 0.000 1.116 241 M CB -0.290 32.221 32.600 -0.147 0.000 1.348 241 M HN -0.117 nan 8.290 nan 0.000 0.407 242 K N 0.241 120.628 120.400 -0.022 0.000 2.044 242 K HA -0.066 4.253 4.320 -0.000 0.000 0.210 242 K C 1.858 178.454 176.600 -0.006 0.000 1.049 242 K CA 2.162 58.435 56.287 -0.023 0.000 0.927 242 K CB -0.938 31.547 32.500 -0.025 0.000 0.713 242 K HN 0.444 nan 8.250 nan 0.000 0.443 243 A N 0.362 123.189 122.820 0.011 0.000 1.933 243 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 243 A C 2.297 179.892 177.584 0.018 0.000 1.175 243 A CA 1.730 53.776 52.037 0.016 0.000 0.628 243 A CB -0.624 18.392 19.000 0.026 0.000 0.814 243 A HN 0.370 nan 8.150 nan 0.000 0.444 244 I N -1.058 119.528 120.570 0.027 0.000 2.252 244 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 244 I C 2.707 178.827 176.117 0.006 0.000 1.102 244 I CA 1.441 62.756 61.300 0.025 0.000 1.385 244 I CB -0.280 37.746 38.000 0.044 0.000 1.064 244 I HN 0.340 nan 8.210 nan 0.000 0.414 245 M N -0.252 119.342 119.600 -0.009 0.000 2.086 245 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 245 M C 2.352 178.649 176.300 -0.006 0.000 1.067 245 M CA 1.569 56.860 55.300 -0.014 0.000 1.116 245 M CB -0.368 32.215 32.600 -0.027 0.000 1.348 245 M HN 0.058 nan 8.290 nan 0.000 0.407 246 V N 0.269 120.180 119.914 -0.005 0.000 2.407 246 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 246 V C 2.595 178.690 176.094 0.002 0.000 1.055 246 V CA 1.916 64.215 62.300 -0.002 0.000 1.049 246 V CB -1.166 30.656 31.823 -0.002 0.000 0.662 246 V HN 0.523 nan 8.190 nan 0.000 0.455 247 A N -0.043 122.780 122.820 0.005 0.000 1.902 247 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 247 A C 2.411 179.999 177.584 0.006 0.000 1.181 247 A CA 2.067 54.108 52.037 0.007 0.000 0.623 247 A CB -0.683 18.324 19.000 0.011 0.000 0.818 247 A HN 0.557 nan 8.150 nan 0.000 0.443 248 A N -0.166 122.658 122.820 0.006 0.000 1.873 248 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 248 A C 2.176 179.764 177.584 0.007 0.000 1.186 248 A CA 2.033 54.074 52.037 0.007 0.000 0.616 248 A CB -0.448 18.557 19.000 0.008 0.000 0.823 248 A HN 0.469 nan 8.150 nan 0.000 0.442 249 R N 0.165 120.669 120.500 0.005 0.000 2.080 249 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 249 R C 1.820 178.123 176.300 0.005 0.000 1.137 249 R CA 2.392 58.495 56.100 0.005 0.000 0.943 249 R CB -1.312 28.988 30.300 0.001 0.000 0.846 249 R HN 0.234 nan 8.270 nan 0.000 0.431 250 V N 1.035 120.951 119.914 0.003 0.000 2.343 250 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 250 V C 2.415 178.512 176.094 0.004 0.000 1.051 250 V CA 1.988 64.290 62.300 0.003 0.000 1.036 250 V CB -1.060 30.764 31.823 0.002 0.000 0.654 250 V HN 0.570 nan 8.190 nan 0.000 0.451 251 A N -0.108 122.715 122.820 0.004 0.000 1.969 251 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 251 A C 2.381 179.968 177.584 0.005 0.000 1.169 251 A CA 1.858 53.897 52.037 0.004 0.000 0.635 251 A CB -0.630 18.372 19.000 0.004 0.000 0.810 251 A HN 0.566 nan 8.150 nan 0.000 0.445 252 A N -0.433 122.391 122.820 0.007 0.000 1.969 252 A HA 0.247 4.567 4.320 -0.000 0.000 0.218 252 A C 1.293 178.883 177.584 0.009 0.000 1.169 252 A CA 0.474 52.517 52.037 0.010 0.000 0.635 252 A CB -0.450 18.559 19.000 0.015 0.000 0.810 252 A HN 0.468 nan 8.150 nan 0.000 0.445 253 L N 0.000 121.227 121.223 0.007 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.843 54.840 0.005 0.000 0.813 253 L CB 0.000 42.061 42.059 0.003 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502