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 1j3p_1_B DATA FIRST_RESID 3 DATA SEQUENCE YKEPFGVKLD FETGIIENAK KSVRRLSDMK GYFIDEEAWK KMVEEGDPVV DATA SEQUENCE YEVYAIEQEE KEGDLNFATT VLYPGKVGNE FFMTKGHYHS KIDRAEVYFA DATA SEQUENCE LKGKGGMLLQ TPEGEARFIE MEPGTIVYVP PYWAHRTINT GDKPFIFLAL DATA SEQUENCE YPADAGHDYG TIAEKGFSKI VVEENGKVVV KDN 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.914 175.900 0.024 0.000 1.272 3 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 3 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 4 K N 2.009 122.523 120.400 0.190 0.000 2.202 4 K HA 0.257 4.576 4.320 -0.000 0.000 0.264 4 K C -0.248 176.437 176.600 0.143 0.000 1.010 4 K CA -0.782 55.589 56.287 0.140 0.000 0.940 4 K CB 0.737 33.310 32.500 0.123 0.000 0.983 4 K HN 0.485 nan 8.250 nan 0.000 0.475 5 E N 3.518 123.807 120.200 0.149 0.000 2.316 5 E HA 0.138 4.488 4.350 -0.000 0.000 0.275 5 E C -1.939 174.773 176.600 0.186 0.000 1.029 5 E CA -1.651 54.840 56.400 0.151 0.000 0.871 5 E CB 0.490 30.281 29.700 0.151 0.000 1.022 5 E HN 0.399 nan 8.360 nan 0.000 0.418 6 P HA 0.348 nan 4.420 nan 0.000 0.276 6 P C -0.622 176.739 177.300 0.102 0.000 1.252 6 P CA -0.289 62.798 63.100 -0.021 0.000 0.802 6 P CB 0.450 32.112 31.700 -0.063 0.000 1.035 7 F N -2.849 117.115 119.950 0.024 0.000 2.713 7 F HA 0.731 5.257 4.527 -0.001 0.000 0.311 7 F C -0.952 174.862 175.800 0.022 0.000 1.141 7 F CA -1.188 56.828 58.000 0.027 0.000 0.939 7 F CB 0.994 40.020 39.000 0.042 0.000 1.325 7 F HN 0.442 nan 8.300 nan 0.000 0.453 8 G N 0.771 109.747 108.800 0.294 0.000 2.590 8 G HA2 0.667 4.626 3.960 -0.000 0.000 0.310 8 G HA3 0.667 4.626 3.960 -0.000 0.000 0.310 8 G C -1.752 173.287 174.900 0.232 0.000 1.347 8 G CA -0.866 44.337 45.100 0.172 0.000 0.963 8 G HN 1.419 nan 8.290 nan 0.000 0.494 9 V N -0.599 119.446 119.914 0.218 0.000 2.735 9 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 9 V C -0.368 175.769 176.094 0.073 0.000 1.061 9 V CA -1.582 60.818 62.300 0.167 0.000 0.913 9 V CB 1.858 33.830 31.823 0.249 0.000 1.005 9 V HN 0.647 nan 8.190 nan 0.000 0.428 10 K N 3.373 123.787 120.400 0.024 0.000 2.276 10 K HA 0.596 4.915 4.320 -0.000 0.000 0.283 10 K C -0.814 175.733 176.600 -0.089 0.000 1.044 10 K CA -0.343 55.922 56.287 -0.037 0.000 0.944 10 K CB 1.868 34.346 32.500 -0.035 0.000 1.012 10 K HN 0.753 nan 8.250 nan 0.000 0.472 11 L N 2.675 123.788 121.223 -0.183 0.000 2.296 11 L HA 0.241 4.581 4.340 -0.000 0.000 0.286 11 L C -0.619 176.009 176.870 -0.403 0.000 1.023 11 L CA -0.567 54.104 54.840 -0.281 0.000 0.812 11 L CB 1.169 43.023 42.059 -0.341 0.000 1.223 11 L HN 0.592 nan 8.230 nan 0.000 0.421 12 D N 4.061 124.280 120.400 -0.303 0.000 2.380 12 D HA 0.060 4.700 4.640 -0.000 0.000 0.230 12 D C 0.841 177.019 176.300 -0.203 0.000 1.154 12 D CA -0.121 53.748 54.000 -0.217 0.000 0.859 12 D CB 0.748 41.464 40.800 -0.141 0.000 1.045 12 D HN 0.442 nan 8.370 nan 0.000 0.495 13 F N 1.892 121.815 119.950 -0.044 0.000 2.307 13 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 13 F C 2.208 177.981 175.800 -0.045 0.000 1.076 13 F CA 0.813 58.785 58.000 -0.047 0.000 1.383 13 F CB 0.111 39.090 39.000 -0.036 0.000 1.055 13 F HN 0.402 nan 8.300 nan 0.000 0.526 14 E N -0.933 119.341 120.200 0.123 0.000 2.140 14 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 14 E C 2.306 178.923 176.600 0.028 0.000 0.973 14 E CA 1.666 58.109 56.400 0.072 0.000 0.829 14 E CB -0.718 29.018 29.700 0.060 0.000 0.781 14 E HN 0.446 nan 8.360 nan 0.000 0.466 15 T N -3.697 110.847 114.554 -0.017 0.000 2.990 15 T HA 0.326 4.675 4.350 -0.000 0.000 0.250 15 T C 1.543 176.180 174.700 -0.106 0.000 1.041 15 T CA 0.827 62.902 62.100 -0.042 0.000 1.010 15 T CB 0.653 69.487 68.868 -0.058 0.000 1.003 15 T HN 0.206 nan 8.240 nan 0.000 0.499 16 G N 1.723 110.435 108.800 -0.147 0.000 2.179 16 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 16 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 16 G C 0.065 174.747 174.900 -0.364 0.000 0.977 16 G CA 0.164 45.149 45.100 -0.192 0.000 0.641 16 G HN 0.682 nan 8.290 nan 0.000 0.533 17 I N 1.353 121.619 120.570 -0.507 0.000 2.556 17 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 17 I C 0.813 176.664 176.117 -0.444 0.000 1.114 17 I CA -0.036 60.763 61.300 -0.834 0.000 1.418 17 I CB 0.708 38.337 38.000 -0.618 0.000 1.394 17 I HN 0.018 nan 8.210 nan 0.000 0.552 18 I N 6.191 126.550 120.570 -0.351 0.000 2.404 18 I HA 0.229 4.399 4.170 -0.000 0.000 0.293 18 I C 0.267 176.361 176.117 -0.038 0.000 0.992 18 I CA -0.720 60.525 61.300 -0.092 0.000 1.149 18 I CB 1.268 39.311 38.000 0.072 0.000 1.315 18 I HN 0.576 nan 8.210 nan 0.000 0.446 19 E N 5.660 125.850 120.200 -0.017 0.000 2.437 19 E HA -0.007 4.343 4.350 -0.000 0.000 0.263 19 E C 0.248 176.853 176.600 0.009 0.000 1.030 19 E CA 0.188 56.585 56.400 -0.005 0.000 0.934 19 E CB 0.179 29.880 29.700 0.002 0.000 0.943 19 E HN 0.565 nan 8.360 nan 0.000 0.444 20 N N -0.960 117.733 118.700 -0.012 0.000 2.857 20 N HA -0.243 4.496 4.740 -0.000 0.000 0.242 20 N C -0.278 175.208 175.510 -0.039 0.000 0.983 20 N CA 1.080 54.104 53.050 -0.044 0.000 0.934 20 N CB -1.133 37.291 38.487 -0.106 0.000 1.115 20 N HN 0.556 nan 8.380 nan 0.000 0.593 21 A N 0.756 123.586 122.820 0.016 0.000 2.366 21 A HA 0.396 4.715 4.320 -0.000 0.000 0.249 21 A C 0.643 178.250 177.584 0.037 0.000 1.084 21 A CA 0.085 52.139 52.037 0.028 0.000 0.794 21 A CB 0.497 19.572 19.000 0.124 0.000 1.034 21 A HN 0.155 nan 8.150 nan 0.000 0.491 22 K N 0.884 121.282 120.400 -0.004 0.000 2.262 22 K HA 0.265 4.585 4.320 -0.000 0.000 0.282 22 K C -0.213 176.359 176.600 -0.046 0.000 1.066 22 K CA 0.054 56.327 56.287 -0.023 0.000 0.901 22 K CB 0.565 33.039 32.500 -0.044 0.000 1.089 22 K HN 0.588 nan 8.250 nan 0.000 0.476 23 K N 2.659 123.017 120.400 -0.070 0.000 2.201 23 K HA 0.344 4.663 4.320 -0.000 0.000 0.278 23 K C -0.976 175.513 176.600 -0.186 0.000 1.027 23 K CA -0.419 55.731 56.287 -0.229 0.000 0.909 23 K CB 0.707 33.080 32.500 -0.213 0.000 1.062 23 K HN 0.781 nan 8.250 nan 0.000 0.465 24 S N 1.551 117.114 115.700 -0.228 0.000 2.542 24 S HA 0.609 5.079 4.470 -0.000 0.000 0.293 24 S C -0.883 173.612 174.600 -0.176 0.000 1.089 24 S CA -0.878 57.232 58.200 -0.151 0.000 0.961 24 S CB 1.877 65.020 63.200 -0.095 0.000 1.062 24 S HN 0.268 nan 8.310 nan 0.000 0.483 25 V N 2.290 122.114 119.914 -0.151 0.000 2.656 25 V HA 0.670 4.790 4.120 -0.000 0.000 0.307 25 V C -0.743 175.216 176.094 -0.225 0.000 1.051 25 V CA -0.777 61.425 62.300 -0.164 0.000 0.893 25 V CB 1.897 33.661 31.823 -0.098 0.000 0.999 25 V HN 0.862 nan 8.190 nan 0.000 0.426 26 R N 3.687 123.963 120.500 -0.373 0.000 2.409 26 R HA 0.593 4.933 4.340 -0.000 0.000 0.313 26 R C -0.408 175.718 176.300 -0.290 0.000 0.953 26 R CA -0.525 55.307 56.100 -0.446 0.000 0.849 26 R CB 2.117 31.843 30.300 -0.956 0.000 1.171 26 R HN 0.698 nan 8.270 nan 0.000 0.458 27 R N 1.422 121.838 120.500 -0.140 0.000 2.700 27 R HA 0.412 4.752 4.340 -0.000 0.000 0.253 27 R C 1.636 177.936 176.300 -0.001 0.000 1.091 27 R CA -0.828 55.235 56.100 -0.062 0.000 1.104 27 R CB 0.968 31.242 30.300 -0.043 0.000 1.202 27 R HN 0.365 nan 8.270 nan 0.000 0.532 28 L N 0.682 121.918 121.223 0.021 0.000 2.079 28 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 28 L C 2.348 179.427 176.870 0.348 0.000 1.081 28 L CA 1.787 56.726 54.840 0.166 0.000 0.752 28 L CB -0.380 41.684 42.059 0.009 0.000 0.896 28 L HN 0.783 nan 8.230 nan 0.000 0.433 29 S N -1.542 114.238 115.700 0.132 0.000 2.442 29 S HA -0.185 4.284 4.470 -0.000 0.000 0.236 29 S C 1.367 176.137 174.600 0.283 0.000 1.007 29 S CA 1.184 59.500 58.200 0.193 0.000 0.965 29 S CB -0.355 62.862 63.200 0.028 0.000 0.773 29 S HN 0.430 nan 8.310 nan 0.000 0.504 30 D N 1.104 121.601 120.400 0.161 0.000 2.355 30 D HA 0.140 4.779 4.640 -0.000 0.000 0.218 30 D C 0.509 176.855 176.300 0.077 0.000 1.004 30 D CA 0.652 54.701 54.000 0.082 0.000 0.880 30 D CB -0.016 40.766 40.800 -0.031 0.000 0.911 30 D HN 0.525 nan 8.370 nan 0.000 0.528 31 M N 0.911 120.621 119.600 0.184 0.000 3.109 31 M HA 0.124 4.604 4.480 -0.000 0.000 0.274 31 M C 0.084 176.466 176.300 0.136 0.000 1.171 31 M CA -0.350 54.987 55.300 0.061 0.000 0.856 31 M CB 1.068 33.645 32.600 -0.039 0.000 1.335 31 M HN -0.314 nan 8.290 nan 0.000 0.531 32 K N 0.744 121.192 120.400 0.079 0.000 2.412 32 K HA 0.265 4.584 4.320 -0.000 0.000 0.281 32 K C 1.122 177.527 176.600 -0.325 0.000 1.027 32 K CA 1.207 57.214 56.287 -0.466 0.000 0.989 32 K CB 0.440 32.864 32.500 -0.126 0.000 0.935 32 K HN 0.642 nan 8.250 nan 0.000 0.475 33 G N 3.459 111.911 108.800 -0.579 0.000 2.179 33 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 33 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 33 G C 0.387 175.085 174.900 -0.337 0.000 0.977 33 G CA 0.496 45.380 45.100 -0.360 0.000 0.641 33 G HN 0.727 nan 8.290 nan 0.000 0.533 34 Y N -0.546 119.546 120.300 -0.347 0.000 2.314 34 Y HA 0.448 4.998 4.550 -0.000 0.000 0.294 34 Y C 1.439 177.088 175.900 -0.418 0.000 1.119 34 Y CA 0.592 58.479 58.100 -0.355 0.000 1.179 34 Y CB 0.086 38.285 38.460 -0.435 0.000 1.025 34 Y HN 0.232 nan 8.280 nan 0.000 0.541 35 F N -0.263 119.684 119.950 -0.005 0.000 2.394 35 F HA 0.195 4.722 4.527 -0.001 0.000 0.340 35 F C 1.322 177.113 175.800 -0.016 0.000 1.105 35 F CA -0.808 57.208 58.000 0.026 0.000 1.124 35 F CB 0.779 39.827 39.000 0.080 0.000 1.145 35 F HN -0.159 nan 8.300 nan 0.000 0.505 36 I N 0.945 121.630 120.570 0.191 0.000 2.286 36 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 36 I C 0.954 177.136 176.117 0.108 0.000 1.115 36 I CA 1.260 62.621 61.300 0.101 0.000 1.392 36 I CB -0.025 38.024 38.000 0.081 0.000 1.065 36 I HN 0.481 nan 8.210 nan 0.000 0.418 37 D N 1.571 122.062 120.400 0.153 0.000 2.402 37 D HA -0.055 4.584 4.640 -0.000 0.000 0.235 37 D C 1.016 177.428 176.300 0.187 0.000 1.226 37 D CA 0.188 54.268 54.000 0.134 0.000 0.918 37 D CB 0.916 41.783 40.800 0.110 0.000 1.043 37 D HN 0.395 nan 8.370 nan 0.000 0.506 38 E N 2.735 123.032 120.200 0.161 0.000 2.077 38 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 38 E C 0.944 177.720 176.600 0.293 0.000 0.989 38 E CA 0.885 57.422 56.400 0.227 0.000 0.800 38 E CB 0.393 30.180 29.700 0.146 0.000 0.746 38 E HN 0.379 nan 8.360 nan 0.000 0.452 39 E N 0.268 120.576 120.200 0.180 0.000 2.106 39 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 39 E C 1.919 178.593 176.600 0.123 0.000 0.984 39 E CA 1.000 57.482 56.400 0.137 0.000 0.806 39 E CB -0.298 29.452 29.700 0.084 0.000 0.750 39 E HN 0.372 nan 8.360 nan 0.000 0.458 40 A N 0.378 123.275 122.820 0.128 0.000 1.933 40 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 40 A C 2.037 179.690 177.584 0.115 0.000 1.175 40 A CA 1.326 53.417 52.037 0.090 0.000 0.628 40 A CB -0.898 18.145 19.000 0.071 0.000 0.814 40 A HN 0.412 nan 8.150 nan 0.000 0.444 41 W N 0.982 122.288 121.300 0.010 0.000 2.380 41 W HA -0.137 4.523 4.660 -0.001 0.000 0.317 41 W C 2.073 178.609 176.519 0.028 0.000 1.196 41 W CA 2.105 59.462 57.345 0.020 0.000 1.307 41 W CB -0.211 29.309 29.460 0.100 0.000 1.157 41 W HN 0.231 nan 8.180 nan 0.000 0.483 42 K N 0.274 120.703 120.400 0.048 0.000 2.074 42 K HA -0.265 4.054 4.320 -0.000 0.000 0.209 42 K C 2.122 178.598 176.600 -0.207 0.000 1.048 42 K CA 2.006 58.175 56.287 -0.195 0.000 0.926 42 K CB -0.481 32.056 32.500 0.062 0.000 0.713 42 K HN 0.142 nan 8.250 nan 0.000 0.444 43 K N 0.986 121.333 120.400 -0.088 0.000 2.002 43 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 43 K C 2.192 178.725 176.600 -0.112 0.000 1.048 43 K CA 1.540 57.782 56.287 -0.075 0.000 0.930 43 K CB -0.009 32.476 32.500 -0.025 0.000 0.714 43 K HN 0.067 nan 8.250 nan 0.000 0.438 44 M N 0.291 119.818 119.600 -0.122 0.000 2.159 44 M HA -0.166 4.313 4.480 -0.000 0.000 0.263 44 M C 2.092 178.282 176.300 -0.184 0.000 1.063 44 M CA 1.121 56.352 55.300 -0.115 0.000 1.110 44 M CB -0.060 32.497 32.600 -0.072 0.000 1.374 44 M HN 0.017 nan 8.290 nan 0.000 0.411 45 V N 0.631 120.339 119.914 -0.342 0.000 2.261 45 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 45 V C 2.025 177.976 176.094 -0.238 0.000 1.047 45 V CA 1.976 64.044 62.300 -0.385 0.000 1.015 45 V CB -0.781 30.615 31.823 -0.712 0.000 0.642 45 V HN 0.490 nan 8.190 nan 0.000 0.446 46 E N 0.079 120.153 120.200 -0.210 0.000 2.171 46 E HA -0.217 4.132 4.350 -0.000 0.000 0.197 46 E C 1.627 178.169 176.600 -0.096 0.000 0.997 46 E CA 1.100 57.421 56.400 -0.132 0.000 0.810 46 E CB -0.181 29.457 29.700 -0.103 0.000 0.738 46 E HN 0.602 nan 8.360 nan 0.000 0.467 47 E N 0.062 120.206 120.200 -0.094 0.000 2.438 47 E HA 0.039 4.388 4.350 -0.000 0.000 0.192 47 E C 0.659 177.223 176.600 -0.061 0.000 1.110 47 E CA 0.523 56.885 56.400 -0.064 0.000 0.893 47 E CB -0.037 29.632 29.700 -0.052 0.000 0.990 47 E HN 0.357 nan 8.360 nan 0.000 0.490 48 G N 3.477 112.231 108.800 -0.076 0.000 2.370 48 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.268 48 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.268 48 G C -0.420 174.440 174.900 -0.067 0.000 1.122 48 G CA -0.189 44.871 45.100 -0.065 0.000 0.963 48 G HN 0.401 nan 8.290 nan 0.000 0.500 49 D N -0.080 120.260 120.400 -0.099 0.000 7.447 49 D HA -0.047 4.592 4.640 -0.000 0.000 0.144 49 D C -0.908 175.365 176.300 -0.045 0.000 1.224 49 D CA 0.717 54.659 54.000 -0.097 0.000 0.817 49 D CB -0.193 40.535 40.800 -0.121 0.000 1.592 49 D HN 0.496 nan 8.370 nan 0.000 0.920 50 P HA 0.072 nan 4.420 nan 0.000 0.272 50 P C -0.053 177.268 177.300 0.034 0.000 1.240 50 P CA -0.744 62.373 63.100 0.028 0.000 0.791 50 P CB 0.758 32.524 31.700 0.109 0.000 0.978 51 V N 1.897 121.820 119.914 0.015 0.000 2.572 51 V HA -0.032 4.088 4.120 -0.000 0.000 0.291 51 V C 1.807 178.041 176.094 0.233 0.000 1.039 51 V CA 0.177 62.505 62.300 0.047 0.000 1.055 51 V CB 0.911 32.729 31.823 -0.009 0.000 0.969 51 V HN 0.345 nan 8.190 nan 0.000 0.482 52 V N 4.728 124.750 119.914 0.181 0.000 2.492 52 V HA 0.120 4.239 4.120 -0.000 0.000 0.241 52 V C 0.222 176.690 176.094 0.624 0.000 1.041 52 V CA 1.125 63.597 62.300 0.288 0.000 1.057 52 V CB -0.416 31.443 31.823 0.059 0.000 0.711 52 V HN 0.954 nan 8.190 nan 0.000 0.468 53 Y N -1.735 118.739 120.300 0.291 0.000 2.641 53 Y HA 0.766 5.315 4.550 -0.001 0.000 0.333 53 Y C -1.107 174.861 175.900 0.114 0.000 1.174 53 Y CA -1.557 56.656 58.100 0.189 0.000 1.057 53 Y CB 0.929 39.454 38.460 0.109 0.000 1.322 53 Y HN 0.058 nan 8.280 nan 0.000 0.457 54 E N 1.505 121.806 120.200 0.167 0.000 2.288 54 E HA 0.739 5.088 4.350 -0.000 0.000 0.268 54 E C -1.613 174.943 176.600 -0.074 0.000 0.885 54 E CA -1.398 54.990 56.400 -0.020 0.000 0.767 54 E CB 3.369 33.059 29.700 -0.016 0.000 1.220 54 E HN 0.486 nan 8.360 nan 0.000 0.427 55 V N 2.226 122.003 119.914 -0.228 0.000 2.656 55 V HA 0.321 4.441 4.120 -0.000 0.000 0.307 55 V C -1.497 174.352 176.094 -0.409 0.000 1.051 55 V CA -0.853 61.342 62.300 -0.174 0.000 0.893 55 V CB 1.171 33.005 31.823 0.018 0.000 0.999 55 V HN 0.607 nan 8.190 nan 0.000 0.426 56 Y N 2.854 123.154 120.300 0.001 0.000 2.575 56 Y HA 0.752 5.302 4.550 0.000 0.000 0.326 56 Y C 0.424 176.312 175.900 -0.019 0.000 0.979 56 Y CA -0.379 57.715 58.100 -0.010 0.000 1.286 56 Y CB 1.658 40.109 38.460 -0.014 0.000 1.093 56 Y HN 0.735 nan 8.280 nan 0.000 0.501 57 A N 3.894 126.736 122.820 0.037 0.000 2.340 57 A HA 0.867 5.187 4.320 -0.000 0.000 0.331 57 A C -0.978 176.502 177.584 -0.174 0.000 1.140 57 A CA -0.668 51.342 52.037 -0.045 0.000 0.801 57 A CB 0.983 19.994 19.000 0.018 0.000 1.234 57 A HN 0.563 nan 8.150 nan 0.000 0.469 58 I N 2.321 122.639 120.570 -0.420 0.000 2.495 58 I HA 0.281 4.451 4.170 -0.000 0.000 0.277 58 I C -0.466 175.390 176.117 -0.435 0.000 1.045 58 I CA 0.084 61.082 61.300 -0.503 0.000 1.135 58 I CB 0.785 38.232 38.000 -0.921 0.000 1.241 58 I HN 0.760 nan 8.210 nan 0.000 0.469 59 E N 4.852 124.926 120.200 -0.210 0.000 2.207 59 E HA 0.498 4.848 4.350 -0.000 0.000 0.270 59 E C -0.602 175.954 176.600 -0.074 0.000 0.927 59 E CA -0.912 55.402 56.400 -0.143 0.000 0.799 59 E CB 2.278 31.934 29.700 -0.073 0.000 1.172 59 E HN 0.337 nan 8.360 nan 0.000 0.404 60 Q N 1.058 120.827 119.800 -0.052 0.000 2.166 60 Q HA 0.261 4.601 4.340 -0.000 0.000 0.226 60 Q C -0.195 175.795 176.000 -0.017 0.000 0.989 60 Q CA -0.454 55.343 55.803 -0.009 0.000 0.966 60 Q CB 0.678 29.422 28.738 0.011 0.000 1.173 60 Q HN 0.474 nan 8.270 nan 0.000 0.509 61 E N 1.088 121.286 120.200 -0.004 0.000 2.418 61 E HA -0.043 4.307 4.350 -0.000 0.000 0.261 61 E C -0.260 176.334 176.600 -0.009 0.000 1.070 61 E CA 0.014 56.410 56.400 -0.007 0.000 0.931 61 E CB 0.459 30.158 29.700 -0.001 0.000 0.954 61 E HN 0.357 nan 8.360 nan 0.000 0.439 62 E N 2.835 123.029 120.200 -0.010 0.000 2.059 62 E HA -0.046 4.304 4.350 -0.000 0.000 0.262 62 E C -0.822 175.777 176.600 -0.002 0.000 1.230 62 E CA 0.444 56.839 56.400 -0.008 0.000 0.951 62 E CB 0.127 29.822 29.700 -0.008 0.000 1.038 62 E HN 0.202 nan 8.360 nan 0.000 0.425 63 K N 3.933 124.332 120.400 -0.002 0.000 2.501 63 K HA 0.112 4.432 4.320 -0.000 0.000 0.252 63 K C -0.953 175.650 176.600 0.004 0.000 0.934 63 K CA -0.761 55.528 56.287 0.003 0.000 0.797 63 K CB 1.515 34.018 32.500 0.006 0.000 1.270 63 K HN 0.450 nan 8.250 nan 0.000 0.431 64 E N 1.750 121.955 120.200 0.009 0.000 2.529 64 E HA 0.005 4.354 4.350 -0.000 0.000 0.259 64 E C 0.566 177.173 176.600 0.011 0.000 0.966 64 E CA 1.697 58.103 56.400 0.011 0.000 0.937 64 E CB 0.201 29.910 29.700 0.015 0.000 0.923 64 E HN 0.823 nan 8.360 nan 0.000 0.468 65 G N 3.787 112.593 108.800 0.010 0.000 2.225 65 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.254 65 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.254 65 G C 0.205 175.107 174.900 0.003 0.000 0.988 65 G CA 0.288 45.393 45.100 0.009 0.000 0.625 65 G HN 0.679 nan 8.290 nan 0.000 0.527 66 D N -0.112 120.287 120.400 -0.001 0.000 2.432 66 D HA 0.751 5.391 4.640 -0.000 0.000 0.258 66 D C 0.428 176.713 176.300 -0.026 0.000 1.146 66 D CA -0.200 53.796 54.000 -0.008 0.000 1.015 66 D CB 1.011 41.810 40.800 -0.002 0.000 1.107 66 D HN 0.247 nan 8.370 nan 0.000 0.529 67 L N 1.703 122.907 121.223 -0.032 0.000 2.422 67 L HA 0.430 4.769 4.340 -0.000 0.000 0.264 67 L C -0.460 176.352 176.870 -0.096 0.000 0.984 67 L CA -0.982 53.818 54.840 -0.067 0.000 0.819 67 L CB 2.063 44.103 42.059 -0.032 0.000 1.330 67 L HN 0.207 nan 8.230 nan 0.000 0.410 68 N N 1.559 120.072 118.700 -0.312 0.000 2.362 68 N HA 0.764 5.504 4.740 -0.000 0.000 0.299 68 N C -1.235 174.018 175.510 -0.428 0.000 1.170 68 N CA -0.323 52.436 53.050 -0.485 0.000 0.825 68 N CB 2.204 40.147 38.487 -0.906 0.000 1.299 68 N HN 0.434 nan 8.380 nan 0.000 0.502 69 F N -1.545 118.233 119.950 -0.287 0.000 2.631 69 F HA 0.925 5.451 4.527 -0.000 0.000 0.308 69 F C -1.192 174.662 175.800 0.090 0.000 1.097 69 F CA -1.206 56.747 58.000 -0.077 0.000 0.952 69 F CB 1.266 40.245 39.000 -0.035 0.000 1.307 69 F HN 0.533 nan 8.300 nan 0.000 0.450 70 A N 1.112 124.129 122.820 0.329 0.000 2.594 70 A HA 0.696 5.016 4.320 -0.000 0.000 0.296 70 A C -0.842 176.860 177.584 0.197 0.000 1.056 70 A CA -0.335 51.837 52.037 0.224 0.000 0.693 70 A CB 1.046 20.176 19.000 0.216 0.000 1.278 70 A HN 1.317 nan 8.150 nan 0.000 0.408 71 T N -0.491 114.152 114.554 0.147 0.000 2.929 71 T HA 0.804 5.154 4.350 -0.000 0.000 0.284 71 T C -0.095 174.558 174.700 -0.079 0.000 1.014 71 T CA -0.480 61.631 62.100 0.018 0.000 1.051 71 T CB 1.564 70.444 68.868 0.020 0.000 1.028 71 T HN 0.699 nan 8.240 nan 0.000 0.485 72 T N 1.434 115.710 114.554 -0.463 0.000 2.861 72 T HA 0.535 4.884 4.350 -0.000 0.000 0.287 72 T C -0.723 173.611 174.700 -0.611 0.000 1.003 72 T CA -0.634 61.146 62.100 -0.534 0.000 0.977 72 T CB 1.557 69.936 68.868 -0.814 0.000 0.996 72 T HN 0.586 nan 8.240 nan 0.000 0.448 73 V N 4.218 123.956 119.914 -0.293 0.000 2.293 73 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 73 V C -0.559 175.330 176.094 -0.342 0.000 1.021 73 V CA -0.719 61.382 62.300 -0.331 0.000 0.815 73 V CB 0.968 32.639 31.823 -0.254 0.000 1.025 73 V HN 0.639 nan 8.190 nan 0.000 0.448 74 L N 6.874 127.976 121.223 -0.203 0.000 2.268 74 L HA 0.518 4.858 4.340 -0.000 0.000 0.289 74 L C -0.459 176.468 176.870 0.096 0.000 1.064 74 L CA -0.068 54.822 54.840 0.084 0.000 0.824 74 L CB 0.173 42.412 42.059 0.300 0.000 1.202 74 L HN 0.474 nan 8.230 nan 0.000 0.433 75 Y N 6.578 127.110 120.300 0.387 0.000 2.397 75 Y HA 0.289 4.839 4.550 -0.001 0.000 0.335 75 Y C -1.753 174.315 175.900 0.281 0.000 1.213 75 Y CA -1.814 56.482 58.100 0.327 0.000 1.391 75 Y CB -0.174 38.490 38.460 0.341 0.000 1.293 75 Y HN 0.536 nan 8.280 nan 0.000 0.557 76 P HA 0.387 nan 4.420 nan 0.000 0.275 76 P C -0.076 176.942 177.300 -0.470 0.000 1.228 76 P CA 0.110 63.210 63.100 0.000 0.000 0.786 76 P CB 1.589 33.314 31.700 0.041 0.000 0.927 77 G N 1.234 109.654 108.800 -0.633 0.000 2.337 77 G HA2 0.367 4.327 3.960 -0.000 0.000 0.298 77 G HA3 0.367 4.327 3.960 -0.000 0.000 0.298 77 G C -2.050 172.531 174.900 -0.532 0.000 1.335 77 G CA -0.755 43.654 45.100 -1.151 0.000 0.875 77 G HN 0.483 nan 8.290 nan 0.000 0.579 78 K N -0.898 119.377 120.400 -0.208 0.000 2.546 78 K HA 0.562 4.882 4.320 -0.000 0.000 0.264 78 K C -1.322 175.334 176.600 0.094 0.000 0.937 78 K CA -0.855 55.477 56.287 0.076 0.000 0.833 78 K CB 3.117 35.547 32.500 -0.116 0.000 1.378 78 K HN 0.362 nan 8.250 nan 0.000 0.432 79 V N 3.040 122.916 119.914 -0.065 0.000 2.277 79 V HA 0.395 4.515 4.120 -0.000 0.000 0.269 79 V C 0.871 176.927 176.094 -0.062 0.000 1.036 79 V CA 0.677 62.869 62.300 -0.179 0.000 0.821 79 V CB -0.130 31.284 31.823 -0.682 0.000 1.052 79 V HN 1.143 nan 8.190 nan 0.000 0.462 80 G N 5.950 114.734 108.800 -0.027 0.000 2.779 80 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.284 80 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.284 80 G C 0.386 175.248 174.900 -0.062 0.000 1.326 80 G CA 0.667 45.755 45.100 -0.019 0.000 0.983 80 G HN 1.090 nan 8.290 nan 0.000 0.555 81 N N 0.879 119.530 118.700 -0.081 0.000 2.194 81 N HA 0.327 5.067 4.740 -0.000 0.000 0.231 81 N C 0.022 175.379 175.510 -0.254 0.000 1.247 81 N CA 0.834 53.780 53.050 -0.175 0.000 0.884 81 N CB 0.859 39.264 38.487 -0.137 0.000 1.146 81 N HN 0.827 nan 8.380 nan 0.000 0.516 82 E N 0.985 121.121 120.200 -0.107 0.000 2.115 82 E HA 0.187 4.537 4.350 -0.000 0.000 0.282 82 E C -0.824 175.842 176.600 0.110 0.000 0.987 82 E CA -0.786 55.625 56.400 0.019 0.000 0.797 82 E CB 0.420 30.261 29.700 0.235 0.000 1.086 82 E HN 0.013 nan 8.360 nan 0.000 0.397 83 F N 3.260 123.341 119.950 0.218 0.000 2.628 83 F HA -0.006 4.521 4.527 -0.000 0.000 0.362 83 F C 0.753 176.857 175.800 0.507 0.000 1.148 83 F CA 0.178 58.339 58.000 0.269 0.000 1.352 83 F CB 0.146 39.250 39.000 0.174 0.000 1.081 83 F HN 0.458 nan 8.300 nan 0.000 0.605 84 F N 3.855 124.083 119.950 0.462 0.000 2.607 84 F HA 0.181 4.707 4.527 -0.000 0.000 0.374 84 F C 0.557 176.625 175.800 0.446 0.000 1.104 84 F CA -0.473 57.804 58.000 0.462 0.000 1.296 84 F CB -0.034 39.190 39.000 0.373 0.000 1.085 84 F HN 0.302 nan 8.300 nan 0.000 0.584 85 M N 1.001 120.930 119.600 0.549 0.000 2.683 85 M HA 0.571 5.051 4.480 -0.000 0.000 0.274 85 M C -0.595 175.757 176.300 0.088 0.000 1.272 85 M CA -1.036 54.424 55.300 0.266 0.000 0.833 85 M CB 2.104 34.804 32.600 0.166 0.000 1.708 85 M HN 0.438 nan 8.290 nan 0.000 0.463 86 T N -1.704 112.764 114.554 -0.143 0.000 2.874 86 T HA 0.424 4.774 4.350 -0.000 0.000 0.281 86 T C 0.666 175.300 174.700 -0.109 0.000 0.994 86 T CA -0.769 61.064 62.100 -0.445 0.000 1.015 86 T CB 1.351 69.912 68.868 -0.513 0.000 1.028 86 T HN 0.804 nan 8.240 nan 0.000 0.523 87 K N 0.857 121.275 120.400 0.030 0.000 2.097 87 K HA 0.160 4.479 4.320 -0.000 0.000 0.206 87 K C 1.407 178.132 176.600 0.208 0.000 1.049 87 K CA 0.858 57.170 56.287 0.043 0.000 0.933 87 K CB -0.977 31.589 32.500 0.110 0.000 0.717 87 K HN 1.048 nan 8.250 nan 0.000 0.442 88 G N 1.930 110.753 108.800 0.039 0.000 2.828 88 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.463 88 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.463 88 G C -0.596 174.083 174.900 -0.367 0.000 1.394 88 G CA 0.020 45.004 45.100 -0.194 0.000 0.862 88 G HN 0.731 nan 8.290 nan 0.000 0.540 89 H N -3.445 115.376 119.070 -0.415 0.000 2.866 89 H HA 0.604 5.160 4.556 -0.001 0.000 0.259 89 H C -1.456 173.601 175.328 -0.452 0.000 1.442 89 H CA -0.942 54.783 56.048 -0.538 0.000 1.156 89 H CB -0.166 29.016 29.762 -0.966 0.000 1.785 89 H HN 0.972 nan 8.280 nan 0.000 0.456 90 Y N -0.398 119.912 120.300 0.016 0.000 2.528 90 Y HA 0.430 4.980 4.550 -0.000 0.000 0.335 90 Y C 0.400 176.428 175.900 0.213 0.000 1.093 90 Y CA -0.620 57.509 58.100 0.048 0.000 1.134 90 Y CB 1.734 40.193 38.460 -0.002 0.000 1.253 90 Y HN 0.598 nan 8.280 nan 0.000 0.478 91 H N 0.286 119.575 119.070 0.365 0.000 2.548 91 H HA 0.088 4.643 4.556 -0.001 0.000 0.331 91 H C 0.694 176.132 175.328 0.183 0.000 1.093 91 H CA -0.227 55.964 56.048 0.239 0.000 1.367 91 H CB 1.476 31.369 29.762 0.218 0.000 1.455 91 H HN 0.767 nan 8.280 nan 0.000 0.519 92 S N 2.540 118.399 115.700 0.265 0.000 2.365 92 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 92 S C 0.667 175.359 174.600 0.154 0.000 1.039 92 S CA 1.356 59.664 58.200 0.181 0.000 1.033 92 S CB -0.004 63.291 63.200 0.158 0.000 0.887 92 S HN 0.567 nan 8.310 nan 0.000 0.447 93 K N 1.590 122.079 120.400 0.147 0.000 2.363 93 K HA 0.321 4.641 4.320 -0.000 0.000 0.240 93 K C 0.715 177.415 176.600 0.168 0.000 1.169 93 K CA -0.167 56.192 56.287 0.120 0.000 1.131 93 K CB 0.036 32.579 32.500 0.072 0.000 1.771 93 K HN 0.246 nan 8.250 nan 0.000 0.380 94 I N 0.914 121.605 120.570 0.201 0.000 2.358 94 I HA -0.370 3.800 4.170 -0.000 0.000 0.257 94 I C 1.456 177.589 176.117 0.027 0.000 1.123 94 I CA 1.608 63.046 61.300 0.231 0.000 1.393 94 I CB 0.148 38.306 38.000 0.263 0.000 1.073 94 I HN 0.514 nan 8.210 nan 0.000 0.437 95 D N 0.718 121.063 120.400 -0.092 0.000 2.378 95 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 95 D C 0.507 176.715 176.300 -0.153 0.000 1.012 95 D CA 0.363 54.135 54.000 -0.380 0.000 0.905 95 D CB 0.094 40.807 40.800 -0.145 0.000 0.895 95 D HN 0.157 nan 8.370 nan 0.000 0.532 96 R N 0.281 120.827 120.500 0.076 0.000 2.410 96 R HA 0.623 4.962 4.340 -0.000 0.000 0.288 96 R C 0.199 176.670 176.300 0.285 0.000 1.051 96 R CA -0.552 55.648 56.100 0.167 0.000 1.021 96 R CB 0.826 31.186 30.300 0.099 0.000 1.032 96 R HN -0.044 nan 8.270 nan 0.000 0.481 97 A N 1.312 124.237 122.820 0.174 0.000 2.247 97 A HA 0.635 4.955 4.320 -0.000 0.000 0.313 97 A C -0.476 177.219 177.584 0.184 0.000 1.109 97 A CA -0.312 51.781 52.037 0.092 0.000 0.890 97 A CB 0.981 19.982 19.000 0.002 0.000 1.239 97 A HN 0.698 nan 8.150 nan 0.000 0.506 98 E N -1.550 118.669 120.200 0.032 0.000 2.412 98 E HA 0.581 4.931 4.350 -0.000 0.000 0.279 98 E C -2.142 174.495 176.600 0.061 0.000 0.984 98 E CA -0.542 55.932 56.400 0.123 0.000 0.788 98 E CB 2.352 32.161 29.700 0.182 0.000 1.277 98 E HN 0.420 nan 8.360 nan 0.000 0.455 99 V N 2.896 122.882 119.914 0.119 0.000 2.577 99 V HA 0.427 4.547 4.120 -0.000 0.000 0.303 99 V C -1.356 174.817 176.094 0.131 0.000 1.042 99 V CA -0.627 61.764 62.300 0.152 0.000 0.872 99 V CB 1.289 33.189 31.823 0.128 0.000 0.998 99 V HN 0.600 nan 8.190 nan 0.000 0.423 100 Y N 4.044 124.363 120.300 0.030 0.000 2.446 100 Y HA 0.674 5.223 4.550 -0.001 0.000 0.338 100 Y C -0.604 175.416 175.900 0.200 0.000 1.055 100 Y CA -0.775 57.372 58.100 0.079 0.000 1.101 100 Y CB 2.288 40.685 38.460 -0.104 0.000 1.221 100 Y HN 0.589 nan 8.280 nan 0.000 0.460 101 F N 2.801 122.861 119.950 0.183 0.000 2.553 101 F HA 0.718 5.244 4.527 -0.001 0.000 0.335 101 F C -0.556 175.353 175.800 0.181 0.000 1.148 101 F CA -1.691 56.396 58.000 0.144 0.000 0.963 101 F CB 0.458 39.523 39.000 0.109 0.000 1.217 101 F HN 0.534 nan 8.300 nan 0.000 0.441 102 A N 6.566 129.452 122.820 0.110 0.000 2.409 102 A HA 0.529 4.849 4.320 -0.000 0.000 0.262 102 A C 0.100 177.546 177.584 -0.231 0.000 1.113 102 A CA -0.145 51.912 52.037 0.034 0.000 0.790 102 A CB 0.361 19.494 19.000 0.222 0.000 1.046 102 A HN 0.958 nan 8.150 nan 0.000 0.496 103 L N 0.829 121.976 121.223 -0.125 0.000 2.653 103 L HA 0.366 4.706 4.340 -0.000 0.000 0.230 103 L C 0.846 177.715 176.870 -0.002 0.000 1.055 103 L CA 0.483 55.244 54.840 -0.133 0.000 0.880 103 L CB 0.175 42.196 42.059 -0.063 0.000 1.195 103 L HN 0.729 nan 8.230 nan 0.000 0.492 104 K N -0.370 120.074 120.400 0.073 0.000 2.546 104 K HA 0.514 4.833 4.320 -0.000 0.000 0.264 104 K C -0.358 176.391 176.600 0.249 0.000 0.937 104 K CA 0.108 56.463 56.287 0.115 0.000 0.833 104 K CB 2.196 34.743 32.500 0.079 0.000 1.378 104 K HN 0.046 nan 8.250 nan 0.000 0.432 105 G N 2.196 111.106 108.800 0.183 0.000 2.642 105 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 105 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 105 G C -1.408 173.554 174.900 0.104 0.000 1.338 105 G CA 0.227 45.436 45.100 0.182 0.000 0.883 105 G HN 0.827 nan 8.290 nan 0.000 0.570 106 K N -1.028 119.280 120.400 -0.153 0.000 2.532 106 K HA 0.844 5.164 4.320 -0.000 0.000 0.265 106 K C 0.133 176.124 176.600 -1.015 0.000 0.948 106 K CA -0.309 55.684 56.287 -0.489 0.000 0.842 106 K CB 1.906 34.251 32.500 -0.259 0.000 1.392 106 K HN 2.278 nan 8.250 nan 0.000 0.436 107 G N -0.062 108.043 108.800 -1.160 0.000 2.474 107 G HA2 0.642 4.602 3.960 -0.000 0.000 0.234 107 G HA3 0.642 4.602 3.960 -0.000 0.000 0.234 107 G C -1.168 173.395 174.900 -0.561 0.000 1.204 107 G CA -0.301 44.225 45.100 -0.957 0.000 0.939 107 G HN 1.004 nan 8.290 nan 0.000 0.491 108 G N -1.057 107.528 108.800 -0.358 0.000 2.576 108 G HA2 0.601 4.561 3.960 -0.000 0.000 0.290 108 G HA3 0.601 4.561 3.960 -0.000 0.000 0.290 108 G C -1.445 173.243 174.900 -0.354 0.000 1.442 108 G CA -0.289 44.493 45.100 -0.531 0.000 0.792 108 G HN 0.790 nan 8.290 nan 0.000 0.491 109 M N 1.129 120.401 119.600 -0.547 0.000 2.294 109 M HA 0.688 5.167 4.480 -0.000 0.000 0.335 109 M C -1.489 174.667 176.300 -0.239 0.000 1.079 109 M CA -1.042 54.029 55.300 -0.381 0.000 0.982 109 M CB 1.773 34.069 32.600 -0.506 0.000 1.651 109 M HN 0.490 nan 8.290 nan 0.000 0.437 110 L N 6.153 127.305 121.223 -0.119 0.000 2.272 110 L HA 0.630 4.970 4.340 -0.000 0.000 0.289 110 L C -1.902 174.880 176.870 -0.145 0.000 1.032 110 L CA -0.166 54.643 54.840 -0.052 0.000 0.810 110 L CB 1.172 43.119 42.059 -0.186 0.000 1.205 110 L HN 0.701 nan 8.230 nan 0.000 0.422 111 L N 4.613 125.859 121.223 0.038 0.000 2.341 111 L HA 0.749 5.088 4.340 -0.000 0.000 0.267 111 L C -0.544 176.617 176.870 0.484 0.000 1.009 111 L CA -0.366 54.610 54.840 0.227 0.000 0.819 111 L CB 1.987 44.104 42.059 0.096 0.000 1.323 111 L HN 0.672 nan 8.230 nan 0.000 0.425 112 Q N -0.077 120.041 119.800 0.530 0.000 2.377 112 Q HA 0.709 5.048 4.340 -0.000 0.000 0.279 112 Q C -1.187 174.802 176.000 -0.018 0.000 1.049 112 Q CA -0.622 55.356 55.803 0.291 0.000 0.825 112 Q CB 2.392 31.267 28.738 0.228 0.000 1.401 112 Q HN 0.755 nan 8.270 nan 0.000 0.404 113 T N -0.516 113.860 114.554 -0.297 0.000 2.940 113 T HA 0.555 4.904 4.350 -0.000 0.000 0.288 113 T C -2.136 172.491 174.700 -0.122 0.000 1.033 113 T CA -1.941 59.905 62.100 -0.424 0.000 1.033 113 T CB 1.391 69.775 68.868 -0.806 0.000 1.079 113 T HN 0.450 nan 8.240 nan 0.000 0.496 114 P HA 0.011 nan 4.420 nan 0.000 0.222 114 P C 0.897 178.128 177.300 -0.115 0.000 1.147 114 P CA 0.794 63.833 63.100 -0.102 0.000 0.790 114 P CB 0.087 31.683 31.700 -0.173 0.000 0.780 115 E N -1.684 118.430 120.200 -0.143 0.000 2.502 115 E HA 0.147 4.497 4.350 -0.000 0.000 0.194 115 E C 1.284 177.833 176.600 -0.086 0.000 1.062 115 E CA 0.578 56.909 56.400 -0.115 0.000 0.867 115 E CB -0.217 29.407 29.700 -0.126 0.000 0.888 115 E HN 0.227 nan 8.360 nan 0.000 0.510 116 G N 2.056 110.807 108.800 -0.081 0.000 2.231 116 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.206 116 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.206 116 G C 0.106 174.994 174.900 -0.020 0.000 0.996 116 G CA -0.091 44.984 45.100 -0.040 0.000 0.645 116 G HN 0.300 nan 8.290 nan 0.000 0.498 117 E N 0.940 121.104 120.200 -0.059 0.000 2.360 117 E HA 0.570 4.919 4.350 -0.000 0.000 0.269 117 E C 0.237 176.898 176.600 0.102 0.000 1.022 117 E CA 0.298 56.704 56.400 0.010 0.000 0.887 117 E CB 0.711 30.397 29.700 -0.023 0.000 0.990 117 E HN 0.863 nan 8.360 nan 0.000 0.426 118 A N 4.899 127.838 122.820 0.199 0.000 2.414 118 A HA 0.698 5.018 4.320 -0.000 0.000 0.306 118 A C -1.042 176.707 177.584 0.276 0.000 1.054 118 A CA -0.863 51.334 52.037 0.267 0.000 0.724 118 A CB 1.503 20.614 19.000 0.186 0.000 1.267 118 A HN 0.558 nan 8.150 nan 0.000 0.418 119 R N 0.416 121.083 120.500 0.279 0.000 2.725 119 R HA 0.554 4.893 4.340 -0.000 0.000 0.277 119 R C -2.160 174.231 176.300 0.150 0.000 0.987 119 R CA -0.519 55.679 56.100 0.163 0.000 0.901 119 R CB 1.916 32.238 30.300 0.036 0.000 1.207 119 R HN 0.685 nan 8.270 nan 0.000 0.463 120 F N 3.405 123.327 119.950 -0.047 0.000 2.499 120 F HA 0.482 5.009 4.527 -0.000 0.000 0.333 120 F C -0.897 174.843 175.800 -0.100 0.000 1.138 120 F CA -1.055 56.894 58.000 -0.084 0.000 0.945 120 F CB 0.938 39.901 39.000 -0.062 0.000 1.181 120 F HN 0.244 nan 8.300 nan 0.000 0.435 121 I N 5.626 125.769 120.570 -0.712 0.000 2.339 121 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 121 I C 0.102 175.731 176.117 -0.812 0.000 0.994 121 I CA -0.604 60.345 61.300 -0.584 0.000 1.191 121 I CB 1.308 39.071 38.000 -0.394 0.000 1.343 121 I HN 0.570 nan 8.210 nan 0.000 0.458 122 E N 6.847 126.692 120.200 -0.593 0.000 2.383 122 E HA 0.405 4.754 4.350 -0.000 0.000 0.264 122 E C -0.667 175.751 176.600 -0.303 0.000 1.050 122 E CA -0.147 55.972 56.400 -0.468 0.000 0.896 122 E CB 1.197 30.756 29.700 -0.235 0.000 0.982 122 E HN 0.460 nan 8.360 nan 0.000 0.424 123 M N 2.198 121.635 119.600 -0.271 0.000 2.393 123 M HA 0.280 4.760 4.480 -0.000 0.000 0.299 123 M C -0.567 175.678 176.300 -0.092 0.000 1.103 123 M CA -0.554 54.678 55.300 -0.113 0.000 0.910 123 M CB 2.202 34.831 32.600 0.049 0.000 1.659 123 M HN 0.472 nan 8.290 nan 0.000 0.445 124 E N 1.527 121.730 120.200 0.005 0.000 2.433 124 E HA 0.678 5.028 4.350 -0.000 0.000 0.273 124 E C -2.993 173.650 176.600 0.072 0.000 0.950 124 E CA -2.469 53.943 56.400 0.020 0.000 0.796 124 E CB 1.460 31.147 29.700 -0.021 0.000 1.330 124 E HN 0.185 nan 8.360 nan 0.000 0.455 125 P HA -0.001 nan 4.420 nan 0.000 0.260 125 P C 0.548 177.849 177.300 0.002 0.000 1.172 125 P CA 2.132 65.237 63.100 0.008 0.000 0.760 125 P CB 0.359 32.054 31.700 -0.007 0.000 0.773 126 G N 1.805 110.587 108.800 -0.030 0.000 2.232 126 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 126 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 126 G C 0.303 175.375 174.900 0.287 0.000 0.996 126 G CA -0.102 45.090 45.100 0.152 0.000 0.626 126 G HN 0.570 nan 8.290 nan 0.000 0.509 127 T N 1.830 116.495 114.554 0.185 0.000 2.834 127 T HA 0.540 4.890 4.350 -0.000 0.000 0.298 127 T C 0.492 175.366 174.700 0.291 0.000 0.966 127 T CA 0.380 62.586 62.100 0.175 0.000 1.141 127 T CB 1.125 70.043 68.868 0.083 0.000 0.905 127 T HN 0.324 nan 8.240 nan 0.000 0.535 128 I N 3.661 124.366 120.570 0.224 0.000 2.339 128 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 128 I C -0.347 175.833 176.117 0.104 0.000 0.994 128 I CA -0.902 60.519 61.300 0.202 0.000 1.191 128 I CB 1.611 39.643 38.000 0.053 0.000 1.343 128 I HN 0.263 nan 8.210 nan 0.000 0.458 129 V N 6.874 126.851 119.914 0.104 0.000 2.398 129 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 129 V C -0.720 175.406 176.094 0.053 0.000 1.026 129 V CA -0.746 61.560 62.300 0.010 0.000 0.868 129 V CB 1.462 33.206 31.823 -0.133 0.000 0.982 129 V HN 0.479 nan 8.190 nan 0.000 0.443 130 Y N 5.483 125.727 120.300 -0.093 0.000 2.367 130 Y HA 0.576 5.125 4.550 -0.001 0.000 0.342 130 Y C -0.263 175.537 175.900 -0.167 0.000 0.979 130 Y CA -0.633 57.415 58.100 -0.087 0.000 1.161 130 Y CB 1.366 39.776 38.460 -0.082 0.000 1.155 130 Y HN 0.394 nan 8.280 nan 0.000 0.503 131 V N 10.107 129.599 119.914 -0.704 0.000 2.318 131 V HA 0.326 4.446 4.120 -0.000 0.000 0.271 131 V C -2.121 173.428 176.094 -0.908 0.000 1.030 131 V CA -1.978 59.898 62.300 -0.707 0.000 0.844 131 V CB 0.673 32.178 31.823 -0.529 0.000 1.015 131 V HN 0.731 nan 8.190 nan 0.000 0.460 132 P HA 0.283 nan 4.420 nan 0.000 0.272 132 P C -2.678 174.632 177.300 0.015 0.000 1.240 132 P CA -1.592 61.264 63.100 -0.407 0.000 0.791 132 P CB -0.097 31.579 31.700 -0.041 0.000 0.978 133 P HA 0.037 nan 4.420 nan 0.000 0.269 133 P C -0.660 176.697 177.300 0.094 0.000 1.209 133 P CA 0.597 63.656 63.100 -0.068 0.000 0.776 133 P CB -0.086 31.438 31.700 -0.293 0.000 0.876 134 Y N -2.850 117.601 120.300 0.252 0.000 4.884 134 Y HA -0.184 4.366 4.550 -0.000 0.000 0.276 134 Y C -0.191 175.829 175.900 0.200 0.000 0.915 134 Y CA 0.569 58.782 58.100 0.188 0.000 1.768 134 Y CB -2.864 35.636 38.460 0.068 0.000 1.172 134 Y HN 0.376 nan 8.280 nan 0.000 0.470 135 W N 1.298 122.697 121.300 0.166 0.000 2.390 135 W HA 0.745 5.405 4.660 -0.000 0.000 0.312 135 W C 0.371 176.803 176.519 -0.146 0.000 1.123 135 W CA -0.394 56.983 57.345 0.053 0.000 1.202 135 W CB 1.003 30.457 29.460 -0.010 0.000 1.251 135 W HN 0.176 nan 8.180 nan 0.000 0.511 136 A N 4.368 127.016 122.820 -0.286 0.000 2.322 136 A HA 0.656 4.976 4.320 -0.000 0.000 0.269 136 A C -0.418 177.144 177.584 -0.038 0.000 1.094 136 A CA -0.205 51.391 52.037 -0.735 0.000 0.807 136 A CB 0.276 18.250 19.000 -1.709 0.000 1.047 136 A HN 0.740 nan 8.150 nan 0.000 0.487 137 H N 0.049 119.036 119.070 -0.138 0.000 3.046 137 H HA 0.791 5.346 4.556 -0.000 0.000 0.361 137 H C -1.152 174.016 175.328 -0.268 0.000 1.235 137 H CA -0.922 55.026 56.048 -0.168 0.000 1.146 137 H CB 1.313 30.886 29.762 -0.316 0.000 1.859 137 H HN 0.810 nan 8.280 nan 0.000 0.548 138 R N 1.183 121.454 120.500 -0.383 0.000 2.668 138 R HA 0.436 4.776 4.340 -0.000 0.000 0.272 138 R C -1.467 174.652 176.300 -0.301 0.000 1.019 138 R CA -0.425 55.434 56.100 -0.403 0.000 0.894 138 R CB 2.415 32.337 30.300 -0.629 0.000 1.228 138 R HN 0.740 nan 8.270 nan 0.000 0.460 139 T N 4.502 118.934 114.554 -0.205 0.000 2.867 139 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 139 T C -0.423 174.299 174.700 0.036 0.000 1.000 139 T CA -0.523 61.493 62.100 -0.140 0.000 1.042 139 T CB 0.786 69.535 68.868 -0.199 0.000 0.973 139 T HN 0.279 nan 8.240 nan 0.000 0.465 140 I N 3.164 123.803 120.570 0.114 0.000 2.509 140 I HA 0.402 4.571 4.170 -0.000 0.000 0.293 140 I C -0.093 176.103 176.117 0.131 0.000 1.020 140 I CA -1.048 60.352 61.300 0.166 0.000 1.088 140 I CB 1.815 39.915 38.000 0.167 0.000 1.267 140 I HN 0.523 nan 8.210 nan 0.000 0.430 141 N N 3.638 122.437 118.700 0.164 0.000 2.485 141 N HA 0.205 4.944 4.740 -0.000 0.000 0.243 141 N C 0.551 175.891 175.510 -0.282 0.000 0.987 141 N CA -0.187 52.880 53.050 0.028 0.000 0.940 141 N CB 1.114 39.758 38.487 0.262 0.000 1.122 141 N HN 0.704 nan 8.380 nan 0.000 0.509 142 T N -0.370 113.838 114.554 -0.577 0.000 3.086 142 T HA 0.331 4.681 4.350 -0.000 0.000 0.250 142 T C 0.879 175.221 174.700 -0.597 0.000 1.074 142 T CA -0.268 61.164 62.100 -1.113 0.000 0.988 142 T CB 0.157 68.518 68.868 -0.845 0.000 0.988 142 T HN 0.324 nan 8.240 nan 0.000 0.530 143 G N 1.387 110.013 108.800 -0.290 0.000 2.887 143 G HA2 0.492 4.452 3.960 -0.000 0.000 0.277 143 G HA3 0.492 4.452 3.960 -0.000 0.000 0.277 143 G C -0.318 174.575 174.900 -0.012 0.000 1.346 143 G CA -0.365 44.666 45.100 -0.115 0.000 1.058 143 G HN 0.277 nan 8.290 nan 0.000 0.535 144 D N -1.501 118.906 120.400 0.012 0.000 2.363 144 D HA 0.202 4.841 4.640 -0.000 0.000 0.214 144 D C 0.419 176.746 176.300 0.045 0.000 1.093 144 D CA 0.084 54.102 54.000 0.030 0.000 0.837 144 D CB 0.461 41.278 40.800 0.027 0.000 0.948 144 D HN -0.030 nan 8.370 nan 0.000 0.507 145 K N 0.410 120.844 120.400 0.056 0.000 2.350 145 K HA 0.500 4.819 4.320 -0.000 0.000 0.241 145 K C -2.798 173.878 176.600 0.128 0.000 0.994 145 K CA -2.423 53.917 56.287 0.087 0.000 0.839 145 K CB 0.915 33.458 32.500 0.071 0.000 1.244 145 K HN -0.147 nan 8.250 nan 0.000 0.443 146 P HA 0.038 nan 4.420 nan 0.000 0.266 146 P C -0.744 176.668 177.300 0.186 0.000 1.195 146 P CA 0.023 63.198 63.100 0.126 0.000 0.768 146 P CB 0.196 31.937 31.700 0.068 0.000 0.838 147 F N 5.165 125.120 119.950 0.009 0.000 2.388 147 F HA 0.496 5.022 4.527 -0.001 0.000 0.358 147 F C -0.754 175.069 175.800 0.038 0.000 1.122 147 F CA -1.399 56.641 58.000 0.066 0.000 1.056 147 F CB 0.029 39.108 39.000 0.131 0.000 1.155 147 F HN 0.127 nan 8.300 nan 0.000 0.461 148 I N 8.106 128.594 120.570 -0.136 0.000 2.404 148 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 148 I C -1.072 174.842 176.117 -0.338 0.000 0.992 148 I CA -0.825 60.278 61.300 -0.329 0.000 1.149 148 I CB 1.482 39.394 38.000 -0.147 0.000 1.315 148 I HN 0.503 nan 8.210 nan 0.000 0.446 149 F N 5.239 124.984 119.950 -0.341 0.000 2.631 149 F HA 0.706 5.232 4.527 -0.001 0.000 0.308 149 F C -1.710 174.049 175.800 -0.069 0.000 1.097 149 F CA -1.371 56.488 58.000 -0.236 0.000 0.952 149 F CB 1.175 39.983 39.000 -0.320 0.000 1.307 149 F HN 0.221 nan 8.300 nan 0.000 0.450 150 L N 2.856 124.223 121.223 0.240 0.000 2.307 150 L HA 0.923 5.262 4.340 -0.000 0.000 0.284 150 L C -0.727 176.265 176.870 0.204 0.000 1.023 150 L CA -0.610 54.353 54.840 0.205 0.000 0.810 150 L CB 1.085 43.268 42.059 0.206 0.000 1.231 150 L HN 1.019 nan 8.230 nan 0.000 0.423 151 A N 5.638 128.521 122.820 0.106 0.000 2.330 151 A HA 0.835 5.155 4.320 -0.000 0.000 0.327 151 A C -1.410 176.262 177.584 0.147 0.000 1.155 151 A CA -0.504 51.432 52.037 -0.168 0.000 0.803 151 A CB 0.923 19.663 19.000 -0.433 0.000 1.208 151 A HN 0.649 nan 8.150 nan 0.000 0.477 152 L N 2.625 123.918 121.223 0.116 0.000 2.381 152 L HA 0.691 5.031 4.340 -0.000 0.000 0.274 152 L C -0.861 176.161 176.870 0.254 0.000 0.988 152 L CA -0.282 54.657 54.840 0.166 0.000 0.824 152 L CB 1.491 43.594 42.059 0.073 0.000 1.263 152 L HN 0.764 nan 8.230 nan 0.000 0.410 153 Y N 1.323 121.657 120.300 0.056 0.000 2.581 153 Y HA 0.743 5.292 4.550 -0.001 0.000 0.337 153 Y C -2.955 172.961 175.900 0.028 0.000 1.108 153 Y CA -3.146 54.986 58.100 0.054 0.000 1.033 153 Y CB 0.986 39.498 38.460 0.088 0.000 1.318 153 Y HN 0.314 nan 8.280 nan 0.000 0.459 154 P HA 0.026 nan 4.420 nan 0.000 0.264 154 P C 0.352 177.634 177.300 -0.030 0.000 1.183 154 P CA 0.986 64.088 63.100 0.004 0.000 0.763 154 P CB 1.042 32.755 31.700 0.021 0.000 0.807 155 A N 3.637 126.420 122.820 -0.062 0.000 2.070 155 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 155 A C 1.233 178.808 177.584 -0.015 0.000 1.159 155 A CA 1.766 53.768 52.037 -0.059 0.000 0.656 155 A CB -0.803 18.168 19.000 -0.049 0.000 0.800 155 A HN 0.630 nan 8.150 nan 0.000 0.453 156 D N -1.302 119.092 120.400 -0.010 0.000 2.525 156 D HA 0.451 5.091 4.640 -0.000 0.000 0.229 156 D C 1.042 177.331 176.300 -0.017 0.000 1.202 156 D CA 0.507 54.504 54.000 -0.005 0.000 0.828 156 D CB -0.173 40.628 40.800 0.002 0.000 1.008 156 D HN 0.211 nan 8.370 nan 0.000 0.493 157 A N 0.613 123.402 122.820 -0.051 0.000 1.929 157 A HA 0.438 4.758 4.320 -0.000 0.000 0.216 157 A C 1.621 179.146 177.584 -0.099 0.000 1.176 157 A CA 1.043 52.965 52.037 -0.192 0.000 0.628 157 A CB -0.962 17.724 19.000 -0.524 0.000 0.816 157 A HN 0.716 nan 8.150 nan 0.000 0.444 158 G N -0.910 107.868 108.800 -0.036 0.000 2.750 158 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.228 158 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.228 158 G C -0.171 174.777 174.900 0.079 0.000 1.367 158 G CA 0.163 45.269 45.100 0.010 0.000 0.871 158 G HN 1.722 nan 8.290 nan 0.000 0.560 159 H N -1.644 117.446 119.070 0.033 0.000 2.894 159 H HA 0.797 5.353 4.556 -0.000 0.000 0.368 159 H C -1.158 174.235 175.328 0.109 0.000 1.181 159 H CA -0.484 55.562 56.048 -0.004 0.000 1.146 159 H CB 2.823 32.680 29.762 0.159 0.000 1.839 159 H HN 0.632 nan 8.280 nan 0.000 0.557 160 D N 1.283 121.751 120.400 0.113 0.000 2.584 160 D HA 0.123 4.762 4.640 -0.000 0.000 0.238 160 D C -1.040 175.304 176.300 0.074 0.000 1.302 160 D CA -0.245 53.815 54.000 0.099 0.000 0.884 160 D CB 0.139 41.032 40.800 0.154 0.000 1.456 160 D HN 0.528 nan 8.370 nan 0.000 0.528 161 Y N 1.166 121.451 120.300 -0.025 0.000 2.436 161 Y HA 0.236 4.785 4.550 -0.001 0.000 0.288 161 Y C 2.398 178.314 175.900 0.027 0.000 1.112 161 Y CA 0.738 58.877 58.100 0.065 0.000 1.220 161 Y CB -0.142 38.363 38.460 0.075 0.000 1.073 161 Y HN 0.460 nan 8.280 nan 0.000 0.552 162 G N 0.072 108.953 108.800 0.136 0.000 2.599 162 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 162 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 162 G C 1.767 176.671 174.900 0.005 0.000 1.193 162 G CA 2.112 47.240 45.100 0.047 0.000 0.778 162 G HN 0.331 nan 8.290 nan 0.000 0.589 163 T N 1.559 116.115 114.554 0.003 0.000 2.624 163 T HA -0.178 4.171 4.350 -0.000 0.000 0.268 163 T C 2.301 176.962 174.700 -0.065 0.000 1.041 163 T CA 1.474 63.555 62.100 -0.031 0.000 1.159 163 T CB -0.163 68.698 68.868 -0.011 0.000 0.863 163 T HN 0.140 nan 8.240 nan 0.000 0.434 164 I N 1.483 122.013 120.570 -0.067 0.000 2.353 164 I HA -0.010 4.159 4.170 -0.000 0.000 0.248 164 I C 2.946 178.955 176.117 -0.179 0.000 1.119 164 I CA 0.784 61.980 61.300 -0.172 0.000 1.417 164 I CB -1.766 36.133 38.000 -0.169 0.000 1.078 164 I HN 0.191 nan 8.210 nan 0.000 0.421 165 A N 0.394 123.145 122.820 -0.115 0.000 1.978 165 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 165 A C 2.257 179.705 177.584 -0.226 0.000 1.170 165 A CA 2.274 54.178 52.037 -0.221 0.000 0.636 165 A CB -0.353 18.621 19.000 -0.044 0.000 0.810 165 A HN 0.464 nan 8.150 nan 0.000 0.448 166 E N -0.756 119.356 120.200 -0.146 0.000 2.101 166 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 166 E C 1.953 178.477 176.600 -0.127 0.000 0.950 166 E CA 0.664 56.990 56.400 -0.125 0.000 0.917 166 E CB -0.132 29.517 29.700 -0.086 0.000 0.963 166 E HN 0.162 nan 8.360 nan 0.000 0.476 167 K N 0.551 120.883 120.400 -0.113 0.000 1.985 167 K HA 0.099 4.418 4.320 -0.000 0.000 0.210 167 K C 1.256 177.780 176.600 -0.128 0.000 1.047 167 K CA 1.247 57.470 56.287 -0.106 0.000 0.932 167 K CB -1.136 31.305 32.500 -0.098 0.000 0.716 167 K HN 0.404 nan 8.250 nan 0.000 0.439 168 G N 0.492 109.182 108.800 -0.183 0.000 2.681 168 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.220 168 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.220 168 G C -0.519 174.221 174.900 -0.267 0.000 1.353 168 G CA -0.369 44.602 45.100 -0.214 0.000 0.872 168 G HN 0.092 nan 8.290 nan 0.000 0.557 169 F N 0.671 120.592 119.950 -0.048 0.000 2.371 169 F HA 0.506 5.033 4.527 -0.000 0.000 0.329 169 F C 1.923 177.712 175.800 -0.019 0.000 1.107 169 F CA 0.424 58.406 58.000 -0.030 0.000 1.137 169 F CB 1.877 40.856 39.000 -0.034 0.000 1.214 169 F HN 0.657 nan 8.300 nan 0.000 0.536 170 S N 0.027 115.834 115.700 0.178 0.000 2.607 170 S HA 0.117 4.586 4.470 -0.000 0.000 0.224 170 S C 0.265 174.920 174.600 0.091 0.000 0.969 170 S CA 0.247 58.505 58.200 0.098 0.000 0.927 170 S CB -0.350 62.895 63.200 0.075 0.000 0.772 170 S HN 0.416 nan 8.310 nan 0.000 0.533 171 K N 1.239 121.710 120.400 0.118 0.000 2.482 171 K HA 0.600 4.920 4.320 -0.000 0.000 0.257 171 K C -0.612 176.009 176.600 0.034 0.000 0.969 171 K CA -0.734 55.586 56.287 0.056 0.000 0.842 171 K CB 2.159 34.679 32.500 0.033 0.000 1.359 171 K HN 0.374 nan 8.250 nan 0.000 0.441 172 I N -2.063 118.509 120.570 0.003 0.000 2.689 172 I HA 0.555 4.725 4.170 -0.000 0.000 0.299 172 I C -0.596 175.502 176.117 -0.032 0.000 1.059 172 I CA -1.311 59.993 61.300 0.006 0.000 1.055 172 I CB 2.109 40.130 38.000 0.036 0.000 1.243 172 I HN 0.024 nan 8.210 nan 0.000 0.425 173 V N 5.901 125.808 119.914 -0.012 0.000 2.334 173 V HA 0.543 4.663 4.120 -0.000 0.000 0.281 173 V C 0.307 176.471 176.094 0.117 0.000 1.016 173 V CA -0.421 61.864 62.300 -0.024 0.000 0.832 173 V CB 1.195 32.950 31.823 -0.114 0.000 0.999 173 V HN 0.695 nan 8.190 nan 0.000 0.439 174 V N 1.783 121.718 119.914 0.035 0.000 3.164 174 V HA 0.745 4.865 4.120 -0.000 0.000 0.313 174 V C -0.581 175.424 176.094 -0.148 0.000 1.188 174 V CA -0.878 61.351 62.300 -0.118 0.000 1.058 174 V CB 2.223 33.989 31.823 -0.095 0.000 1.110 174 V HN 0.809 nan 8.190 nan 0.000 0.453 175 E N -0.043 119.938 120.200 -0.365 0.000 2.158 175 E HA 0.480 4.829 4.350 -0.000 0.000 0.271 175 E C -0.986 175.555 176.600 -0.099 0.000 0.911 175 E CA -0.414 55.868 56.400 -0.197 0.000 0.767 175 E CB 1.675 31.168 29.700 -0.346 0.000 1.120 175 E HN 0.845 nan 8.360 nan 0.000 0.405 176 E N 4.506 124.691 120.200 -0.024 0.000 3.108 176 E HA 0.086 4.436 4.350 -0.000 0.000 0.228 176 E C -0.311 176.292 176.600 0.004 0.000 1.176 176 E CA -0.185 56.205 56.400 -0.017 0.000 0.881 176 E CB 0.269 29.962 29.700 -0.011 0.000 1.354 176 E HN 0.760 nan 8.360 nan 0.000 0.400 177 N N 0.283 118.987 118.700 0.005 0.000 2.805 177 N HA -0.238 4.502 4.740 -0.000 0.000 0.241 177 N C 0.111 175.644 175.510 0.039 0.000 1.007 177 N CA 1.523 54.584 53.050 0.019 0.000 0.961 177 N CB -0.981 37.513 38.487 0.011 0.000 1.121 177 N HN 0.442 nan 8.380 nan 0.000 0.600 178 G N -0.360 108.471 108.800 0.052 0.000 2.677 178 G HA2 0.444 4.404 3.960 -0.000 0.000 0.291 178 G HA3 0.444 4.404 3.960 -0.000 0.000 0.291 178 G C -1.604 173.358 174.900 0.104 0.000 1.435 178 G CA -0.620 44.521 45.100 0.069 0.000 0.826 178 G HN 0.351 nan 8.290 nan 0.000 0.491 179 K N 0.639 121.108 120.400 0.115 0.000 2.402 179 K HA 0.408 4.727 4.320 -0.000 0.000 0.285 179 K C -0.717 175.915 176.600 0.053 0.000 1.054 179 K CA -0.038 56.331 56.287 0.137 0.000 1.001 179 K CB 0.385 32.925 32.500 0.067 0.000 0.946 179 K HN 0.180 nan 8.250 nan 0.000 0.473 180 V N 4.931 124.869 119.914 0.039 0.000 2.656 180 V HA 0.283 4.403 4.120 -0.000 0.000 0.307 180 V C -0.655 175.386 176.094 -0.087 0.000 1.051 180 V CA -1.014 61.272 62.300 -0.023 0.000 0.893 180 V CB 2.036 33.853 31.823 -0.009 0.000 0.999 180 V HN 0.480 nan 8.190 nan 0.000 0.426 181 V N 5.328 125.169 119.914 -0.123 0.000 2.334 181 V HA 0.588 4.707 4.120 -0.000 0.000 0.281 181 V C -0.144 175.907 176.094 -0.072 0.000 1.016 181 V CA -0.414 61.788 62.300 -0.163 0.000 0.832 181 V CB 1.541 33.223 31.823 -0.234 0.000 0.999 181 V HN 0.625 nan 8.190 nan 0.000 0.439 182 V N 5.230 125.113 119.914 -0.050 0.000 3.074 182 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 182 V C -0.095 175.996 176.094 -0.005 0.000 1.117 182 V CA -1.001 61.287 62.300 -0.020 0.000 1.014 182 V CB 2.551 34.366 31.823 -0.013 0.000 1.057 182 V HN 0.856 nan 8.190 nan 0.000 0.438 183 K N 2.441 122.845 120.400 0.005 0.000 2.397 183 K HA 0.251 4.571 4.320 -0.000 0.000 0.265 183 K C -0.493 176.117 176.600 0.017 0.000 0.982 183 K CA 0.458 56.754 56.287 0.015 0.000 0.931 183 K CB 0.076 32.584 32.500 0.014 0.000 0.943 183 K HN 0.822 nan 8.250 nan 0.000 0.501 184 D N -0.146 120.269 120.400 0.025 0.000 2.340 184 D HA 0.306 4.946 4.640 -0.000 0.000 0.240 184 D C -0.776 175.533 176.300 0.014 0.000 1.001 184 D CA -0.547 53.468 54.000 0.026 0.000 0.888 184 D CB 0.921 41.746 40.800 0.043 0.000 1.310 184 D HN 0.519 nan 8.370 nan 0.000 0.474 185 N N 0.000 118.705 118.700 0.009 0.000 1.763 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 185 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 185 N CB 0.000 38.488 38.487 0.002 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667