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 3pyr_1_F DATA FIRST_RESID 2 DATA SEQUENCE PLDLALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.314 177.300 0.023 0.000 1.155 2 P CA 0.000 63.113 63.100 0.022 0.000 0.800 2 P CB 0.000 31.718 31.700 0.031 0.000 0.726 3 L N 2.855 124.085 121.223 0.012 0.000 2.382 3 L HA 0.376 4.716 4.340 -0.000 0.000 0.259 3 L C 0.081 176.922 176.870 -0.048 0.000 1.291 3 L CA 0.618 55.456 54.840 -0.003 0.000 1.176 3 L CB -0.561 41.497 42.059 -0.002 0.000 1.373 3 L HN 0.267 nan 8.230 nan 0.000 0.426 4 D N 2.497 122.866 120.400 -0.052 0.000 2.625 4 D HA 0.445 5.085 4.640 -0.000 0.000 0.203 4 D C -1.037 175.223 176.300 -0.067 0.000 1.230 4 D CA -0.490 53.458 54.000 -0.085 0.000 0.784 4 D CB 0.698 41.458 40.800 -0.067 0.000 1.936 4 D HN 0.185 nan 8.370 nan 0.000 0.522 5 L N 0.165 121.327 121.223 -0.101 0.000 3.079 5 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 5 L C 0.908 177.726 176.870 -0.086 0.000 1.026 5 L CA -0.399 54.402 54.840 -0.065 0.000 0.963 5 L CB 1.514 43.564 42.059 -0.014 0.000 1.526 5 L HN 0.593 nan 8.230 nan 0.000 0.397 6 A N 0.496 123.289 122.820 -0.045 0.000 1.828 6 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 6 A C 1.672 179.229 177.584 -0.045 0.000 1.203 6 A CA 1.764 53.777 52.037 -0.040 0.000 0.614 6 A CB -0.703 18.286 19.000 -0.019 0.000 0.844 6 A HN 0.620 nan 8.150 nan 0.000 0.445 7 L N -0.132 121.088 121.223 -0.005 0.000 2.187 7 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 7 L C 2.600 179.371 176.870 -0.164 0.000 1.100 7 L CA 1.836 56.698 54.840 0.036 0.000 0.765 7 L CB -0.478 41.713 42.059 0.221 0.000 0.904 7 L HN 0.588 nan 8.230 nan 0.000 0.437 8 K N 0.898 121.091 120.400 -0.345 0.000 1.987 8 K HA -0.238 4.081 4.320 -0.000 0.000 0.216 8 K C 2.180 178.594 176.600 -0.310 0.000 1.051 8 K CA 1.892 57.800 56.287 -0.632 0.000 0.942 8 K CB -0.103 32.094 32.500 -0.504 0.000 0.722 8 K HN 0.253 nan 8.250 nan 0.000 0.444 9 R N 0.404 120.774 120.500 -0.216 0.000 2.193 9 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 9 R C 2.392 178.721 176.300 0.049 0.000 1.055 9 R CA 0.920 56.955 56.100 -0.108 0.000 0.995 9 R CB -0.067 30.151 30.300 -0.137 0.000 0.893 9 R HN 0.254 nan 8.270 nan 0.000 0.459 10 K N 0.258 120.677 120.400 0.031 0.000 2.074 10 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 10 K C 1.907 178.581 176.600 0.123 0.000 1.048 10 K CA 1.760 58.087 56.287 0.066 0.000 0.926 10 K CB -0.280 32.260 32.500 0.066 0.000 0.713 10 K HN 0.181 nan 8.250 nan 0.000 0.444 11 Y N 0.518 120.854 120.300 0.060 0.000 2.145 11 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 11 Y C 1.796 177.709 175.900 0.022 0.000 1.145 11 Y CA 1.444 59.580 58.100 0.060 0.000 1.148 11 Y CB -0.241 38.245 38.460 0.044 0.000 0.981 11 Y HN -0.000 nan 8.280 nan 0.000 0.507 12 Y N 1.032 121.328 120.300 -0.007 0.000 2.113 12 Y HA -0.181 4.369 4.550 -0.000 0.000 0.269 12 Y C 1.789 177.615 175.900 -0.122 0.000 1.098 12 Y CA 1.689 59.741 58.100 -0.079 0.000 1.083 12 Y CB -1.179 37.261 38.460 -0.034 0.000 0.997 12 Y HN 0.237 nan 8.280 nan 0.000 0.476 13 E N 1.047 121.316 120.200 0.116 0.000 2.515 13 E HA 0.094 4.444 4.350 -0.000 0.000 0.315 13 E C 0.270 176.870 176.600 0.001 0.000 1.523 13 E CA 0.430 56.848 56.400 0.030 0.000 1.704 13 E CB 0.032 29.743 29.700 0.018 0.000 1.395 13 E HN 0.705 nan 8.360 nan 0.000 0.490 14 E N -0.065 120.118 120.200 -0.030 0.000 1.966 14 E HA -0.125 4.225 4.350 -0.000 0.000 0.264 14 E C 0.945 177.510 176.600 -0.058 0.000 1.066 14 E CA 0.449 56.833 56.400 -0.027 0.000 1.866 14 E CB -0.315 29.385 29.700 0.001 0.000 3.448 14 E HN 0.177 nan 8.360 nan 0.000 1.014 15 V N 2.101 121.954 119.914 -0.102 0.000 2.591 15 V HA -0.051 4.069 4.120 -0.000 0.000 0.249 15 V C 2.419 178.353 176.094 -0.267 0.000 1.053 15 V CA 1.973 64.190 62.300 -0.139 0.000 1.068 15 V CB -0.534 31.226 31.823 -0.105 0.000 0.689 15 V HN 0.176 nan 8.190 nan 0.000 0.462 16 R N 1.564 121.807 120.500 -0.428 0.000 2.082 16 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 16 R C -0.020 176.169 176.300 -0.186 0.000 1.136 16 R CA 2.298 58.143 56.100 -0.425 0.000 0.935 16 R CB -1.573 28.465 30.300 -0.437 0.000 0.842 16 R HN 0.463 nan 8.270 nan 0.000 0.430 17 P HA -0.070 nan 4.420 nan 0.000 0.219 17 P C 0.555 177.842 177.300 -0.021 0.000 1.150 17 P CA 1.151 64.219 63.100 -0.054 0.000 0.814 17 P CB 0.114 31.788 31.700 -0.043 0.000 0.787 18 E N 0.122 120.306 120.200 -0.026 0.000 2.110 18 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 18 E C 2.121 178.748 176.600 0.046 0.000 0.988 18 E CA 0.916 57.319 56.400 0.006 0.000 0.804 18 E CB -1.050 28.656 29.700 0.009 0.000 0.745 18 E HN 0.202 nan 8.360 nan 0.000 0.458 19 L N 0.134 121.390 121.223 0.056 0.000 2.141 19 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 19 L C 1.809 178.805 176.870 0.209 0.000 1.094 19 L CA 0.370 55.305 54.840 0.158 0.000 0.763 19 L CB -0.360 41.785 42.059 0.145 0.000 0.908 19 L HN 0.216 nan 8.230 nan 0.000 0.437 20 I N -0.195 120.457 120.570 0.136 0.000 2.614 20 I HA -0.205 3.965 4.170 -0.000 0.000 0.258 20 I C 2.558 178.717 176.117 0.069 0.000 1.189 20 I CA 1.212 62.592 61.300 0.133 0.000 1.462 20 I CB -1.137 36.907 38.000 0.074 0.000 1.092 20 I HN 0.368 nan 8.210 nan 0.000 0.442 21 R N 1.449 121.975 120.500 0.043 0.000 2.057 21 R HA -0.004 4.336 4.340 -0.000 0.000 0.224 21 R C 2.418 178.694 176.300 -0.040 0.000 1.136 21 R CA 0.694 56.794 56.100 -0.001 0.000 0.968 21 R CB 0.005 30.300 30.300 -0.008 0.000 0.863 21 R HN 0.154 nan 8.270 nan 0.000 0.433 22 R N -1.222 119.264 120.500 -0.023 0.000 2.148 22 R HA -0.066 4.274 4.340 -0.000 0.000 0.227 22 R C 1.003 177.039 176.300 -0.438 0.000 1.103 22 R CA 1.372 57.371 56.100 -0.168 0.000 0.983 22 R CB 0.116 30.397 30.300 -0.031 0.000 0.874 22 R HN 0.282 nan 8.270 nan 0.000 0.451 23 F N -1.770 118.133 119.950 -0.077 0.000 2.835 23 F HA 0.269 4.796 4.527 -0.000 0.000 0.341 23 F C 0.648 176.320 175.800 -0.212 0.000 0.940 23 F CA 0.294 58.199 58.000 -0.159 0.000 1.125 23 F CB 0.893 39.758 39.000 -0.226 0.000 0.974 23 F HN 0.042 nan 8.300 nan 0.000 0.601 24 G N 1.388 110.195 108.800 0.012 0.000 3.276 24 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.679 24 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.679 24 G C -0.928 173.902 174.900 -0.115 0.000 0.911 24 G CA -0.444 44.651 45.100 -0.008 0.000 0.797 24 G HN 0.198 nan 8.290 nan 0.000 0.503 25 Y N 0.462 120.791 120.300 0.047 0.000 2.956 25 Y HA 0.699 5.249 4.550 -0.000 0.000 0.354 25 Y C 1.691 177.608 175.900 0.028 0.000 1.248 25 Y CA 0.111 58.234 58.100 0.038 0.000 1.158 25 Y CB 0.803 39.278 38.460 0.024 0.000 1.418 25 Y HN 0.554 nan 8.280 nan 0.000 0.763 26 Q N -0.121 119.832 119.800 0.255 0.000 2.104 26 Q HA 0.148 4.488 4.340 -0.000 0.000 0.240 26 Q C -0.978 175.089 176.000 0.112 0.000 0.743 26 Q CA 0.185 56.071 55.803 0.139 0.000 0.920 26 Q CB 0.803 29.610 28.738 0.116 0.000 1.198 26 Q HN 0.770 nan 8.270 nan 0.000 0.465 27 N N -0.629 118.141 118.700 0.117 0.000 2.329 27 N HA 0.197 4.937 4.740 -0.000 0.000 0.282 27 N C 0.594 176.067 175.510 -0.062 0.000 1.198 27 N CA -0.089 52.998 53.050 0.061 0.000 0.790 27 N CB 2.392 40.962 38.487 0.138 0.000 1.579 27 N HN -0.125 nan 8.380 nan 0.000 0.475 28 V N 1.367 121.164 119.914 -0.195 0.000 2.809 28 V HA -0.096 4.024 4.120 -0.000 0.000 0.256 28 V C 0.918 176.715 176.094 -0.495 0.000 1.080 28 V CA 1.125 63.171 62.300 -0.423 0.000 1.102 28 V CB -0.650 30.799 31.823 -0.622 0.000 0.705 28 V HN 0.676 nan 8.190 nan 0.000 0.475 29 W N 0.012 121.274 121.300 -0.064 0.000 3.353 29 W HA 0.246 4.906 4.660 -0.000 0.000 0.304 29 W C 1.966 178.426 176.519 -0.097 0.000 1.273 29 W CA -0.198 57.112 57.345 -0.059 0.000 1.773 29 W CB -0.019 29.427 29.460 -0.023 0.000 1.095 29 W HN 0.224 nan 8.180 nan 0.000 0.676 30 E N -0.105 120.062 120.200 -0.055 0.000 2.340 30 E HA -0.012 4.338 4.350 -0.000 0.000 0.198 30 E C 0.768 176.958 176.600 -0.683 0.000 0.961 30 E CA -0.073 56.207 56.400 -0.201 0.000 0.905 30 E CB 0.430 30.108 29.700 -0.037 0.000 0.884 30 E HN -0.135 nan 8.360 nan 0.000 0.491 31 V N 3.577 123.016 119.914 -0.793 0.000 2.540 31 V HA 0.025 4.145 4.120 -0.000 0.000 0.297 31 V C -2.449 173.485 176.094 -0.267 0.000 1.024 31 V CA -1.554 60.286 62.300 -0.767 0.000 1.105 31 V CB 0.581 32.146 31.823 -0.430 0.000 0.938 31 V HN -0.030 nan 8.190 nan 0.000 0.482 32 P HA 0.106 nan 4.420 nan 0.000 0.256 32 P C -1.086 176.321 177.300 0.177 0.000 1.189 32 P CA 0.522 63.654 63.100 0.054 0.000 0.808 32 P CB 0.041 31.804 31.700 0.105 0.000 0.793 33 R N 3.296 123.861 120.500 0.109 0.000 2.393 33 R HA 0.421 4.761 4.340 -0.000 0.000 0.310 33 R C -0.130 176.156 176.300 -0.022 0.000 0.968 33 R CA -0.947 55.170 56.100 0.029 0.000 0.867 33 R CB 0.766 31.068 30.300 0.003 0.000 1.124 33 R HN 0.376 nan 8.270 nan 0.000 0.450 34 L N 3.457 124.617 121.223 -0.104 0.000 2.456 34 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 34 L C 0.252 177.031 176.870 -0.152 0.000 1.189 34 L CA 0.822 55.598 54.840 -0.108 0.000 0.846 34 L CB 0.771 42.738 42.059 -0.154 0.000 1.111 34 L HN 0.915 nan 8.230 nan 0.000 0.475 35 E N 1.820 121.935 120.200 -0.142 0.000 2.436 35 E HA 0.168 4.518 4.350 -0.000 0.000 0.167 35 E C -0.415 176.119 176.600 -0.110 0.000 0.898 35 E CA -0.268 56.066 56.400 -0.110 0.000 1.354 35 E CB -0.153 29.532 29.700 -0.026 0.000 1.442 35 E HN 0.382 nan 8.360 nan 0.000 0.671 36 K N 1.214 121.543 120.400 -0.119 0.000 2.670 36 K HA 0.449 4.769 4.320 -0.000 0.000 0.274 36 K C -1.717 174.829 176.600 -0.091 0.000 1.068 36 K CA -0.565 55.664 56.287 -0.096 0.000 0.967 36 K CB 1.753 34.219 32.500 -0.057 0.000 1.297 36 K HN -0.002 nan 8.250 nan 0.000 0.477 37 V N 3.974 123.820 119.914 -0.114 0.000 2.483 37 V HA 0.592 4.712 4.120 -0.000 0.000 0.295 37 V C -0.443 175.580 176.094 -0.118 0.000 1.035 37 V CA -0.726 61.519 62.300 -0.091 0.000 0.896 37 V CB 1.754 33.523 31.823 -0.089 0.000 0.986 37 V HN 0.485 nan 8.190 nan 0.000 0.447 38 V N 5.423 125.281 119.914 -0.093 0.000 2.925 38 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 38 V C -0.504 175.530 176.094 -0.101 0.000 1.104 38 V CA -0.494 61.742 62.300 -0.106 0.000 0.954 38 V CB 2.212 33.992 31.823 -0.071 0.000 1.022 38 V HN 0.694 nan 8.190 nan 0.000 0.427 39 I N 2.833 123.329 120.570 -0.125 0.000 2.846 39 I HA 0.595 4.765 4.170 -0.000 0.000 0.307 39 I C -0.353 175.723 176.117 -0.068 0.000 1.053 39 I CA -0.577 60.664 61.300 -0.098 0.000 1.050 39 I CB 2.216 40.119 38.000 -0.161 0.000 1.239 39 I HN 0.716 nan 8.210 nan 0.000 0.439 40 N N 2.580 121.256 118.700 -0.040 0.000 2.484 40 N HA 0.376 5.116 4.740 -0.000 0.000 0.269 40 N C -2.009 173.488 175.510 -0.022 0.000 1.237 40 N CA -0.545 52.484 53.050 -0.035 0.000 0.838 40 N CB 2.513 40.980 38.487 -0.033 0.000 1.593 40 N HN 0.616 nan 8.380 nan 0.000 0.485 41 Q N 0.758 120.543 119.800 -0.026 0.000 2.263 41 Q HA 0.301 4.641 4.340 -0.000 0.000 0.266 41 Q C -0.616 175.368 176.000 -0.027 0.000 1.002 41 Q CA -0.831 54.960 55.803 -0.020 0.000 0.790 41 Q CB 2.192 30.919 28.738 -0.018 0.000 1.272 41 Q HN 0.685 nan 8.270 nan 0.000 0.435 42 G N 2.570 111.352 108.800 -0.030 0.000 2.605 42 G HA2 0.324 4.284 3.960 -0.000 0.000 0.301 42 G HA3 0.324 4.284 3.960 -0.000 0.000 0.301 42 G C -0.305 174.570 174.900 -0.042 0.000 0.881 42 G CA -0.139 44.937 45.100 -0.041 0.000 1.553 42 G HN 0.329 nan 8.290 nan 0.000 0.483 43 L N 3.537 124.739 121.223 -0.036 0.000 2.923 43 L HA 0.314 4.654 4.340 -0.000 0.000 0.231 43 L C 1.792 178.644 176.870 -0.030 0.000 1.300 43 L CA -0.330 54.492 54.840 -0.030 0.000 1.184 43 L CB 0.897 42.942 42.059 -0.023 0.000 1.511 43 L HN 0.496 nan 8.230 nan 0.000 0.448 44 G N -0.786 107.987 108.800 -0.045 0.000 2.598 44 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 44 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 44 G C 1.235 176.124 174.900 -0.019 0.000 1.131 44 G CA 0.293 45.369 45.100 -0.039 0.000 0.785 44 G HN 0.544 nan 8.290 nan 0.000 0.539 45 E N 0.750 120.936 120.200 -0.022 0.000 2.042 45 E HA 0.124 4.474 4.350 -0.000 0.000 0.189 45 E C 2.515 179.115 176.600 -0.000 0.000 0.974 45 E CA 0.662 57.058 56.400 -0.007 0.000 0.806 45 E CB -0.139 29.554 29.700 -0.013 0.000 0.769 45 E HN 0.287 nan 8.360 nan 0.000 0.451 46 A N 1.891 124.707 122.820 -0.006 0.000 2.258 46 A HA -0.081 4.239 4.320 -0.000 0.000 0.206 46 A C 1.839 179.422 177.584 -0.001 0.000 1.222 46 A CA 0.391 52.426 52.037 -0.004 0.000 0.822 46 A CB -0.406 18.589 19.000 -0.009 0.000 0.804 46 A HN -0.026 nan 8.150 nan 0.000 0.483 47 K N 0.782 121.184 120.400 0.003 0.000 2.057 47 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 47 K C 1.431 178.037 176.600 0.009 0.000 1.049 47 K CA 1.968 58.259 56.287 0.007 0.000 0.931 47 K CB -0.104 32.406 32.500 0.016 0.000 0.714 47 K HN 0.714 nan 8.250 nan 0.000 0.440 48 E N 0.517 120.724 120.200 0.011 0.000 2.008 48 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 48 E C -0.056 176.547 176.600 0.005 0.000 0.986 48 E CA 0.720 57.126 56.400 0.010 0.000 0.807 48 E CB -0.034 29.674 29.700 0.013 0.000 0.766 48 E HN 0.266 nan 8.360 nan 0.000 0.450 49 D N 0.257 120.659 120.400 0.003 0.000 2.336 49 D HA 0.141 4.781 4.640 -0.000 0.000 0.249 49 D C 0.233 176.532 176.300 -0.002 0.000 1.213 49 D CA 0.067 54.067 54.000 0.000 0.000 0.870 49 D CB 1.513 42.312 40.800 -0.001 0.000 1.076 49 D HN 0.147 nan 8.370 nan 0.000 0.483 50 A N 3.814 126.633 122.820 -0.003 0.000 2.066 50 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 50 A C 2.018 179.598 177.584 -0.007 0.000 1.157 50 A CA 0.837 52.871 52.037 -0.005 0.000 0.670 50 A CB -0.029 18.968 19.000 -0.005 0.000 0.804 50 A HN 0.428 nan 8.150 nan 0.000 0.453 51 R N -0.210 120.286 120.500 -0.006 0.000 2.073 51 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 51 R C 1.705 178.000 176.300 -0.009 0.000 1.134 51 R CA 1.475 57.571 56.100 -0.007 0.000 0.952 51 R CB -0.458 29.838 30.300 -0.006 0.000 0.850 51 R HN 0.408 nan 8.270 nan 0.000 0.433 52 I N 1.274 121.839 120.570 -0.008 0.000 2.530 52 I HA -0.209 3.961 4.170 -0.000 0.000 0.257 52 I C 2.246 178.356 176.117 -0.011 0.000 1.179 52 I CA 0.896 62.190 61.300 -0.009 0.000 1.440 52 I CB -0.977 37.019 38.000 -0.008 0.000 1.087 52 I HN 0.182 nan 8.210 nan 0.000 0.440 53 L N 1.264 122.481 121.223 -0.011 0.000 2.056 53 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 53 L C 2.384 179.245 176.870 -0.015 0.000 1.078 53 L CA 1.781 56.613 54.840 -0.013 0.000 0.749 53 L CB -0.701 41.350 42.059 -0.012 0.000 0.901 53 L HN 0.204 nan 8.230 nan 0.000 0.433 54 E N -0.616 119.575 120.200 -0.014 0.000 2.110 54 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 54 E C 2.069 178.659 176.600 -0.016 0.000 0.988 54 E CA 1.096 57.487 56.400 -0.015 0.000 0.804 54 E CB -0.041 29.652 29.700 -0.013 0.000 0.745 54 E HN 0.284 nan 8.360 nan 0.000 0.458 55 K N 1.309 121.700 120.400 -0.015 0.000 2.026 55 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 55 K C 1.925 178.515 176.600 -0.017 0.000 1.048 55 K CA 1.495 57.773 56.287 -0.015 0.000 0.929 55 K CB -0.429 32.062 32.500 -0.014 0.000 0.713 55 K HN 0.091 nan 8.250 nan 0.000 0.439 56 A N 0.338 123.148 122.820 -0.017 0.000 1.933 56 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 56 A C 2.338 179.906 177.584 -0.027 0.000 1.175 56 A CA 2.101 54.127 52.037 -0.018 0.000 0.628 56 A CB -1.008 17.983 19.000 -0.016 0.000 0.814 56 A HN 0.426 nan 8.150 nan 0.000 0.444 57 A N 0.238 123.041 122.820 -0.028 0.000 1.898 57 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 57 A C 2.212 179.773 177.584 -0.038 0.000 1.181 57 A CA 1.637 53.653 52.037 -0.036 0.000 0.620 57 A CB -0.607 18.374 19.000 -0.032 0.000 0.819 57 A HN 0.789 nan 8.150 nan 0.000 0.442 58 Q N -0.454 119.328 119.800 -0.030 0.000 2.123 58 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 58 Q C 1.528 177.510 176.000 -0.030 0.000 0.966 58 Q CA 1.367 57.153 55.803 -0.028 0.000 0.845 58 Q CB -0.457 28.270 28.738 -0.020 0.000 0.907 58 Q HN 0.725 nan 8.270 nan 0.000 0.439 59 E N 1.088 121.272 120.200 -0.028 0.000 2.110 59 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 59 E C 2.094 178.660 176.600 -0.056 0.000 0.988 59 E CA 0.859 57.242 56.400 -0.027 0.000 0.804 59 E CB -0.095 29.598 29.700 -0.013 0.000 0.745 59 E HN 0.309 nan 8.360 nan 0.000 0.458 60 L N 0.939 122.123 121.223 -0.066 0.000 2.093 60 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 60 L C 2.262 179.066 176.870 -0.109 0.000 1.085 60 L CA 1.736 56.514 54.840 -0.102 0.000 0.755 60 L CB -0.869 41.137 42.059 -0.088 0.000 0.904 60 L HN 0.042 nan 8.230 nan 0.000 0.435 61 A N 0.031 122.805 122.820 -0.077 0.000 1.940 61 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 61 A C 2.134 179.683 177.584 -0.058 0.000 1.176 61 A CA 1.616 53.613 52.037 -0.067 0.000 0.631 61 A CB -0.490 18.482 19.000 -0.046 0.000 0.814 61 A HN 0.451 nan 8.150 nan 0.000 0.446 62 L N 0.133 121.325 121.223 -0.051 0.000 2.023 62 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 62 L C 2.587 179.431 176.870 -0.043 0.000 1.073 62 L CA 1.975 56.795 54.840 -0.033 0.000 0.745 62 L CB -0.786 41.262 42.059 -0.019 0.000 0.900 62 L HN 0.643 nan 8.230 nan 0.000 0.435 63 I N -4.045 116.462 120.570 -0.105 0.000 2.286 63 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 63 I C 2.372 178.466 176.117 -0.040 0.000 1.115 63 I CA 2.021 63.209 61.300 -0.187 0.000 1.392 63 I CB -1.069 36.586 38.000 -0.576 0.000 1.065 63 I HN 0.225 nan 8.210 nan 0.000 0.418 64 T N 0.632 115.116 114.554 -0.116 0.000 3.055 64 T HA 0.168 4.518 4.350 -0.000 0.000 0.265 64 T C 1.400 176.066 174.700 -0.057 0.000 1.111 64 T CA 0.992 62.986 62.100 -0.177 0.000 1.118 64 T CB -0.788 67.915 68.868 -0.275 0.000 0.909 64 T HN 0.849 nan 8.240 nan 0.000 0.501 65 G N 1.506 110.294 108.800 -0.021 0.000 2.323 65 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.292 65 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.292 65 G C -0.213 174.674 174.900 -0.020 0.000 1.040 65 G CA 0.954 46.055 45.100 0.002 0.000 0.942 65 G HN 0.731 nan 8.290 nan 0.000 0.506 66 Q N -1.620 118.152 119.800 -0.047 0.000 2.833 66 Q HA 0.518 4.858 4.340 -0.000 0.000 0.340 66 Q C -0.945 175.023 176.000 -0.054 0.000 0.800 66 Q CA -1.016 54.756 55.803 -0.052 0.000 0.821 66 Q CB 0.952 29.643 28.738 -0.079 0.000 1.340 66 Q HN 0.266 nan 8.270 nan 0.000 0.515 67 K N 2.206 122.574 120.400 -0.053 0.000 2.213 67 K HA 0.472 4.792 4.320 -0.000 0.000 0.270 67 K C -2.351 174.214 176.600 -0.059 0.000 1.002 67 K CA -1.604 54.655 56.287 -0.048 0.000 0.868 67 K CB 1.436 33.914 32.500 -0.036 0.000 1.093 67 K HN 0.348 nan 8.250 nan 0.000 0.454 68 P HA 0.260 nan 4.420 nan 0.000 0.276 68 P C -1.093 176.177 177.300 -0.050 0.000 1.261 68 P CA -0.490 62.573 63.100 -0.061 0.000 0.800 68 P CB 1.142 32.809 31.700 -0.055 0.000 1.066 69 A N -0.146 122.644 122.820 -0.050 0.000 2.583 69 A HA 0.720 5.040 4.320 -0.000 0.000 0.289 69 A C -0.673 176.889 177.584 -0.037 0.000 1.151 69 A CA -0.471 51.541 52.037 -0.042 0.000 0.695 69 A CB 1.316 20.290 19.000 -0.043 0.000 1.290 69 A HN 0.413 nan 8.150 nan 0.000 0.419 70 V N -2.643 117.252 119.914 -0.031 0.000 3.046 70 V HA 0.982 5.102 4.120 -0.000 0.000 0.316 70 V C -0.324 175.754 176.094 -0.026 0.000 1.104 70 V CA 0.001 62.285 62.300 -0.027 0.000 1.006 70 V CB 1.664 33.474 31.823 -0.022 0.000 1.058 70 V HN 1.727 nan 8.190 nan 0.000 0.440 71 T N 1.732 116.272 114.554 -0.023 0.000 4.096 71 T HA 0.396 4.746 4.350 -0.000 0.000 0.336 71 T C -0.437 174.252 174.700 -0.018 0.000 0.820 71 T CA -0.584 61.503 62.100 -0.021 0.000 0.986 71 T CB 0.472 69.325 68.868 -0.024 0.000 1.077 71 T HN 0.988 nan 8.240 nan 0.000 0.466 72 R N 2.089 122.580 120.500 -0.015 0.000 2.649 72 R HA 0.786 5.126 4.340 -0.000 0.000 0.270 72 R C 1.124 177.418 176.300 -0.010 0.000 1.105 72 R CA -0.402 55.691 56.100 -0.012 0.000 1.193 72 R CB 0.504 30.798 30.300 -0.009 0.000 1.120 72 R HN 0.687 nan 8.270 nan 0.000 0.561 73 A N 0.831 123.647 122.820 -0.007 0.000 2.296 73 A HA 0.178 4.498 4.320 -0.000 0.000 0.276 73 A C 0.694 178.276 177.584 -0.003 0.000 1.356 73 A CA 0.375 52.409 52.037 -0.005 0.000 0.825 73 A CB 0.296 19.295 19.000 -0.001 0.000 1.308 73 A HN 0.757 nan 8.150 nan 0.000 0.515 74 K N -3.261 117.139 120.400 -0.001 0.000 2.614 74 K HA 0.153 4.473 4.320 -0.000 0.000 0.183 74 K C -0.562 176.039 176.600 0.002 0.000 1.792 74 K CA 0.277 56.564 56.287 -0.001 0.000 1.211 74 K CB 0.660 33.158 32.500 -0.003 0.000 1.735 74 K HN 0.359 nan 8.250 nan 0.000 0.587 75 K N 1.051 121.453 120.400 0.004 0.000 3.146 75 K HA 0.371 4.691 4.320 -0.000 0.000 0.168 75 K C -0.963 175.644 176.600 0.012 0.000 1.075 75 K CA -0.189 56.102 56.287 0.006 0.000 0.843 75 K CB 1.419 33.921 32.500 0.005 0.000 1.002 75 K HN -0.019 nan 8.250 nan 0.000 0.597 76 S N 0.753 116.462 115.700 0.015 0.000 2.713 76 S HA 0.492 4.962 4.470 -0.000 0.000 0.277 76 S C 0.375 174.996 174.600 0.035 0.000 1.168 76 S CA -0.639 57.575 58.200 0.024 0.000 0.994 76 S CB 0.703 63.916 63.200 0.022 0.000 1.054 76 S HN 0.244 nan 8.310 nan 0.000 0.555 77 I N 3.360 123.963 120.570 0.055 0.000 2.278 77 I HA 0.105 4.275 4.170 -0.000 0.000 0.296 77 I C 1.704 177.864 176.117 0.071 0.000 1.121 77 I CA 0.101 61.451 61.300 0.084 0.000 1.267 77 I CB -0.439 37.654 38.000 0.155 0.000 1.447 77 I HN 0.716 nan 8.210 nan 0.000 0.509 78 S N 5.163 120.886 115.700 0.038 0.000 2.380 78 S HA -0.279 4.191 4.470 -0.000 0.000 0.229 78 S C 1.449 176.045 174.600 -0.006 0.000 1.043 78 S CA 1.628 59.836 58.200 0.014 0.000 1.038 78 S CB -0.420 62.781 63.200 0.002 0.000 0.872 78 S HN 0.633 nan 8.310 nan 0.000 0.456 79 N N 1.244 119.940 118.700 -0.006 0.000 2.166 79 N HA 0.035 4.775 4.740 -0.000 0.000 0.186 79 N C 0.422 175.784 175.510 -0.247 0.000 1.019 79 N CA 1.090 54.075 53.050 -0.108 0.000 0.856 79 N CB -0.487 37.963 38.487 -0.062 0.000 0.993 79 N HN 0.568 nan 8.380 nan 0.000 0.426 80 F N 0.390 120.339 119.950 -0.002 0.000 2.928 80 F HA 0.317 4.844 4.527 -0.000 0.000 0.337 80 F C 0.044 175.843 175.800 -0.003 0.000 1.259 80 F CA -0.548 57.450 58.000 -0.002 0.000 1.267 80 F CB 0.168 39.167 39.000 -0.002 0.000 0.986 80 F HN -0.195 nan 8.300 nan 0.000 0.507 81 K N 0.037 120.493 120.400 0.093 0.000 3.281 81 K HA -0.191 4.129 4.320 -0.000 0.000 0.295 81 K C -0.605 176.032 176.600 0.063 0.000 1.233 81 K CA 0.573 56.898 56.287 0.063 0.000 0.866 81 K CB -1.937 30.604 32.500 0.069 0.000 1.265 81 K HN 0.346 nan 8.250 nan 0.000 0.482 82 L N -0.161 121.104 121.223 0.070 0.000 2.333 82 L HA 0.558 4.898 4.340 -0.000 0.000 0.263 82 L C 1.196 178.088 176.870 0.036 0.000 1.014 82 L CA -1.011 53.859 54.840 0.050 0.000 0.820 82 L CB 1.863 43.954 42.059 0.053 0.000 1.352 82 L HN 0.154 nan 8.230 nan 0.000 0.421 83 R N 0.426 120.940 120.500 0.024 0.000 4.870 83 R HA 0.394 4.734 4.340 -0.000 0.000 0.117 83 R C 0.264 176.571 176.300 0.012 0.000 0.874 83 R CA -0.414 55.697 56.100 0.017 0.000 0.913 83 R CB 0.294 30.601 30.300 0.013 0.000 1.441 83 R HN 0.357 nan 8.270 nan 0.000 0.411 84 K N 0.553 120.958 120.400 0.009 0.000 2.479 84 K HA 0.434 4.754 4.320 -0.000 0.000 0.284 84 K C -0.526 176.076 176.600 0.003 0.000 0.968 84 K CA -0.089 56.201 56.287 0.005 0.000 1.226 84 K CB 0.428 32.930 32.500 0.004 0.000 3.370 84 K HN 0.291 nan 8.250 nan 0.000 1.103 85 G N 1.194 109.995 108.800 0.001 0.000 2.770 85 G HA2 0.450 4.410 3.960 -0.000 0.000 0.307 85 G HA3 0.450 4.410 3.960 -0.000 0.000 0.307 85 G C -0.225 174.674 174.900 -0.001 0.000 0.863 85 G CA 0.009 45.108 45.100 -0.001 0.000 1.595 85 G HN 0.404 nan 8.290 nan 0.000 0.496 86 M N 1.552 121.152 119.600 -0.000 0.000 1.603 86 M HA 0.258 4.738 4.480 -0.000 0.000 0.182 86 M C -1.897 174.403 176.300 -0.000 0.000 1.205 86 M CA 0.105 55.405 55.300 0.000 0.000 0.819 86 M CB -0.622 31.980 32.600 0.002 0.000 1.640 86 M HN 0.146 nan 8.290 nan 0.000 0.613 87 P HA 0.246 nan 4.420 nan 0.000 0.212 87 P C -0.361 176.936 177.300 -0.005 0.000 1.180 87 P CA 0.855 63.956 63.100 0.001 0.000 0.770 87 P CB 0.265 31.968 31.700 0.004 0.000 0.568 88 I N -4.346 116.219 120.570 -0.008 0.000 2.768 88 I HA 0.577 4.747 4.170 -0.000 0.000 0.298 88 I C -1.744 174.362 176.117 -0.018 0.000 1.672 88 I CA -0.194 61.098 61.300 -0.013 0.000 0.962 88 I CB 1.370 39.362 38.000 -0.013 0.000 1.409 88 I HN 0.368 nan 8.210 nan 0.000 0.549 89 G N 5.802 114.589 108.800 -0.021 0.000 2.760 89 G HA2 0.569 4.529 3.960 -0.000 0.000 0.296 89 G HA3 0.569 4.529 3.960 -0.000 0.000 0.296 89 G C -2.246 172.637 174.900 -0.028 0.000 1.427 89 G CA -0.537 44.548 45.100 -0.025 0.000 1.109 89 G HN 0.559 nan 8.290 nan 0.000 0.553 90 L N 1.633 122.838 121.223 -0.030 0.000 2.357 90 L HA 0.787 5.127 4.340 -0.000 0.000 0.273 90 L C 0.135 176.980 176.870 -0.042 0.000 1.080 90 L CA -0.528 54.291 54.840 -0.035 0.000 0.803 90 L CB 1.615 43.654 42.059 -0.035 0.000 1.174 90 L HN 0.728 nan 8.230 nan 0.000 0.443 91 R N 2.301 122.772 120.500 -0.049 0.000 2.629 91 R HA 0.576 4.916 4.340 -0.000 0.000 0.266 91 R C -2.271 173.985 176.300 -0.073 0.000 1.051 91 R CA -0.494 55.571 56.100 -0.059 0.000 0.895 91 R CB 2.281 32.550 30.300 -0.050 0.000 1.246 91 R HN 0.381 nan 8.270 nan 0.000 0.459 92 V N 3.091 122.949 119.914 -0.094 0.000 2.671 92 V HA 0.353 4.473 4.120 -0.000 0.000 0.292 92 V C -1.255 174.757 176.094 -0.136 0.000 1.115 92 V CA -0.197 62.035 62.300 -0.113 0.000 0.918 92 V CB 2.090 33.833 31.823 -0.134 0.000 1.036 92 V HN 0.852 nan 8.190 nan 0.000 0.445 93 T N 8.422 122.909 114.554 -0.111 0.000 2.845 93 T HA 0.687 5.037 4.350 -0.000 0.000 0.288 93 T C -0.279 174.345 174.700 -0.126 0.000 0.980 93 T CA -0.153 61.878 62.100 -0.115 0.000 1.071 93 T CB 0.887 69.706 68.868 -0.082 0.000 0.941 93 T HN 0.887 nan 8.240 nan 0.000 0.487 94 L N 1.372 122.504 121.223 -0.151 0.000 2.401 94 L HA 0.852 5.192 4.340 -0.000 0.000 0.266 94 L C -0.487 176.302 176.870 -0.134 0.000 0.991 94 L CA -1.247 53.506 54.840 -0.145 0.000 0.818 94 L CB 2.051 43.992 42.059 -0.196 0.000 1.321 94 L HN 0.499 nan 8.230 nan 0.000 0.413 95 R N 0.994 121.432 120.500 -0.103 0.000 3.176 95 R HA 0.648 4.988 4.340 -0.000 0.000 0.247 95 R C -0.481 175.773 176.300 -0.076 0.000 1.382 95 R CA -0.652 55.382 56.100 -0.110 0.000 1.040 95 R CB 0.847 31.106 30.300 -0.067 0.000 1.426 95 R HN 0.888 nan 8.270 nan 0.000 0.485 96 R N 0.565 121.050 120.500 -0.025 0.000 3.630 96 R HA -0.298 4.042 4.340 -0.000 0.000 0.547 96 R C 0.594 177.003 176.300 0.180 0.000 0.241 96 R CA 1.878 58.040 56.100 0.103 0.000 1.698 96 R CB -1.858 28.500 30.300 0.097 0.000 0.916 96 R HN 0.851 nan 8.270 nan 0.000 0.601 97 D N 1.491 122.028 120.400 0.229 0.000 2.084 97 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 97 D C 1.868 178.306 176.300 0.230 0.000 0.990 97 D CA 2.168 56.351 54.000 0.306 0.000 0.826 97 D CB -0.685 40.223 40.800 0.180 0.000 0.971 97 D HN 0.642 nan 8.370 nan 0.000 0.453 98 R N 1.062 121.631 120.500 0.115 0.000 2.249 98 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 98 R C 2.217 178.559 176.300 0.069 0.000 1.121 98 R CA 0.902 57.053 56.100 0.084 0.000 0.997 98 R CB -1.227 29.091 30.300 0.031 0.000 0.867 98 R HN 0.413 nan 8.270 nan 0.000 0.465 99 M N 0.047 119.637 119.600 -0.015 0.000 2.099 99 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 99 M C 1.366 177.620 176.300 -0.076 0.000 1.067 99 M CA 1.797 57.013 55.300 -0.141 0.000 1.124 99 M CB -0.190 32.176 32.600 -0.390 0.000 1.353 99 M HN 0.123 nan 8.290 nan 0.000 0.410 100 W N 1.234 122.599 121.300 0.107 0.000 2.381 100 W HA -0.076 4.584 4.660 -0.000 0.000 0.301 100 W C 2.277 178.853 176.519 0.094 0.000 1.205 100 W CA 1.265 58.668 57.345 0.096 0.000 1.285 100 W CB -0.629 28.872 29.460 0.069 0.000 1.133 100 W HN 0.359 nan 8.180 nan 0.000 0.521 101 I N -2.593 118.161 120.570 0.306 0.000 2.361 101 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 101 I C 2.280 178.513 176.117 0.193 0.000 1.133 101 I CA 1.532 62.955 61.300 0.205 0.000 1.413 101 I CB -0.920 37.177 38.000 0.163 0.000 1.073 101 I HN 0.030 nan 8.210 nan 0.000 0.424 102 F N 1.864 121.856 119.950 0.071 0.000 2.187 102 F HA 0.033 4.560 4.527 -0.000 0.000 0.295 102 F C 2.100 177.955 175.800 0.091 0.000 1.091 102 F CA 1.376 59.414 58.000 0.063 0.000 1.308 102 F CB -0.066 38.945 39.000 0.018 0.000 1.030 102 F HN -0.075 nan 8.300 nan 0.000 0.487 103 L N 0.170 121.467 121.223 0.124 0.000 2.191 103 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 103 L C 2.281 179.100 176.870 -0.085 0.000 1.103 103 L CA 1.425 56.275 54.840 0.017 0.000 0.769 103 L CB -0.666 41.470 42.059 0.128 0.000 0.908 103 L HN 0.203 nan 8.230 nan 0.000 0.438 104 E N 0.915 121.104 120.200 -0.018 0.000 2.028 104 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 104 E C 2.056 178.593 176.600 -0.105 0.000 0.988 104 E CA 1.339 57.715 56.400 -0.040 0.000 0.799 104 E CB 0.065 29.777 29.700 0.021 0.000 0.755 104 E HN 0.274 nan 8.360 nan 0.000 0.447 105 K N -0.074 120.259 120.400 -0.112 0.000 2.280 105 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 105 K C 1.944 178.415 176.600 -0.215 0.000 1.047 105 K CA 0.690 56.908 56.287 -0.114 0.000 0.942 105 K CB -0.102 32.384 32.500 -0.024 0.000 0.739 105 K HN 0.117 nan 8.250 nan 0.000 0.457 106 L N 1.199 122.241 121.223 -0.301 0.000 1.982 106 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 106 L C 1.702 178.390 176.870 -0.303 0.000 1.078 106 L CA 1.605 56.247 54.840 -0.329 0.000 0.749 106 L CB -0.415 41.471 42.059 -0.289 0.000 0.894 106 L HN 0.112 nan 8.230 nan 0.000 0.436 107 L N -2.668 118.379 121.223 -0.293 0.000 2.627 107 L HA 0.216 4.556 4.340 -0.000 0.000 0.233 107 L C 1.131 177.855 176.870 -0.244 0.000 1.144 107 L CA 0.640 55.299 54.840 -0.303 0.000 0.892 107 L CB -0.769 41.064 42.059 -0.376 0.000 1.039 107 L HN 0.327 nan 8.230 nan 0.000 0.442 108 N N -1.386 117.187 118.700 -0.212 0.000 2.166 108 N HA 0.193 4.933 4.740 -0.000 0.000 0.213 108 N C 0.783 176.198 175.510 -0.158 0.000 1.222 108 N CA -0.002 52.951 53.050 -0.161 0.000 0.900 108 N CB 1.311 39.729 38.487 -0.115 0.000 1.055 108 N HN 0.115 nan 8.380 nan 0.000 0.515 109 V N -0.560 119.235 119.914 -0.198 0.000 3.359 109 V HA 0.225 4.345 4.120 -0.000 0.000 0.204 109 V C 1.667 177.599 176.094 -0.270 0.000 1.410 109 V CA 0.638 62.826 62.300 -0.186 0.000 1.303 109 V CB -0.168 31.580 31.823 -0.125 0.000 1.198 109 V HN 0.113 nan 8.190 nan 0.000 0.531 110 A N 0.534 123.129 122.820 -0.375 0.000 1.841 110 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 110 A C 2.079 179.389 177.584 -0.456 0.000 1.195 110 A CA 1.980 53.693 52.037 -0.539 0.000 0.611 110 A CB -0.637 17.864 19.000 -0.830 0.000 0.835 110 A HN 0.431 nan 8.150 nan 0.000 0.443 111 L N -0.417 120.511 121.223 -0.491 0.000 2.042 111 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 111 L C -0.423 175.935 176.870 -0.853 0.000 1.076 111 L CA 1.517 55.900 54.840 -0.763 0.000 0.749 111 L CB -1.658 39.914 42.059 -0.811 0.000 0.893 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 P HA -0.192 nan 4.420 nan 0.000 0.211 112 P C 0.650 177.817 177.300 -0.221 0.000 1.179 112 P CA 1.406 64.302 63.100 -0.339 0.000 0.910 112 P CB -0.165 31.401 31.700 -0.223 0.000 0.785 113 R N -0.425 119.964 120.500 -0.185 0.000 2.823 113 R HA 0.214 4.554 4.340 -0.000 0.000 0.250 113 R C 0.221 176.469 176.300 -0.086 0.000 1.332 113 R CA 0.005 56.040 56.100 -0.109 0.000 1.259 113 R CB -1.309 28.936 30.300 -0.093 0.000 1.225 113 R HN 0.182 nan 8.270 nan 0.000 0.545 114 I N 2.490 123.009 120.570 -0.086 0.000 2.581 114 I HA 0.064 4.234 4.170 -0.000 0.000 0.288 114 I C 0.253 176.411 176.117 0.068 0.000 1.047 114 I CA -1.113 60.189 61.300 0.003 0.000 1.374 114 I CB 0.822 38.874 38.000 0.088 0.000 1.423 114 I HN 0.236 nan 8.210 nan 0.000 0.549 115 R N 4.713 125.249 120.500 0.060 0.000 2.543 115 R HA 0.030 4.370 4.340 -0.000 0.000 0.348 115 R C -0.496 175.848 176.300 0.073 0.000 0.981 115 R CA -0.034 56.100 56.100 0.055 0.000 1.019 115 R CB -1.121 29.205 30.300 0.044 0.000 0.944 115 R HN 0.427 nan 8.270 nan 0.000 0.425 116 D N 1.340 121.783 120.400 0.071 0.000 2.735 116 D HA -0.249 4.391 4.640 -0.000 0.000 0.235 116 D C -0.706 175.648 176.300 0.089 0.000 1.175 116 D CA 0.659 54.699 54.000 0.066 0.000 0.683 116 D CB -0.890 39.928 40.800 0.031 0.000 1.008 116 D HN 0.524 nan 8.370 nan 0.000 0.416 117 F N 0.434 120.376 119.950 -0.013 0.000 2.563 117 F HA 0.096 4.623 4.527 -0.000 0.000 0.363 117 F C 1.702 177.501 175.800 -0.003 0.000 1.123 117 F CA 0.550 58.541 58.000 -0.014 0.000 1.307 117 F CB 0.522 39.506 39.000 -0.028 0.000 1.115 117 F HN -0.009 nan 8.300 nan 0.000 0.592 118 R N 2.520 122.575 120.500 -0.742 0.000 2.573 118 R HA 0.456 4.796 4.340 -0.000 0.000 0.224 118 R C 0.198 176.147 176.300 -0.585 0.000 0.904 118 R CA 0.019 55.852 56.100 -0.444 0.000 0.995 118 R CB 0.823 30.970 30.300 -0.255 0.000 1.430 118 R HN 0.871 nan 8.270 nan 0.000 0.631 119 G N 0.725 108.822 108.800 -1.172 0.000 2.359 119 G HA2 0.099 4.059 3.960 -0.000 0.000 0.314 119 G HA3 0.099 4.059 3.960 -0.000 0.000 0.314 119 G C -1.748 172.920 174.900 -0.385 0.000 1.364 119 G CA -1.141 43.583 45.100 -0.626 0.000 0.978 119 G HN -0.034 nan 8.290 nan 0.000 0.615 120 L N 1.218 122.394 121.223 -0.078 0.000 2.265 120 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 120 L C 1.065 178.047 176.870 0.186 0.000 1.058 120 L CA -0.751 54.107 54.840 0.030 0.000 0.809 120 L CB 1.375 43.370 42.059 -0.107 0.000 1.179 120 L HN 0.676 nan 8.230 nan 0.000 0.429 121 N N 5.862 124.662 118.700 0.168 0.000 2.414 121 N HA 0.004 4.744 4.740 -0.000 0.000 0.268 121 N C -1.529 174.187 175.510 0.344 0.000 1.286 121 N CA -1.074 52.090 53.050 0.190 0.000 0.896 121 N CB 1.025 39.569 38.487 0.095 0.000 1.093 121 N HN 0.425 nan 8.380 nan 0.000 0.480 122 P HA -0.042 nan 4.420 nan 0.000 0.234 122 P C -0.100 177.496 177.300 0.493 0.000 1.167 122 P CA 0.880 64.278 63.100 0.497 0.000 0.763 122 P CB 0.258 32.126 31.700 0.280 0.000 0.835 123 N N -0.618 118.259 118.700 0.295 0.000 2.424 123 N HA -0.015 4.725 4.740 -0.000 0.000 0.178 123 N C 1.129 176.744 175.510 0.174 0.000 1.060 123 N CA 0.523 53.709 53.050 0.226 0.000 0.901 123 N CB -0.676 37.882 38.487 0.118 0.000 0.979 123 N HN -0.028 nan 8.380 nan 0.000 0.451 124 S N 0.446 116.183 115.700 0.062 0.000 2.894 124 S HA 0.094 4.564 4.470 -0.000 0.000 0.231 124 S C -0.217 174.138 174.600 -0.408 0.000 0.971 124 S CA 0.100 58.147 58.200 -0.255 0.000 1.005 124 S CB -0.765 62.113 63.200 -0.536 0.000 0.799 124 S HN 0.173 nan 8.310 nan 0.000 0.527 125 F N 2.383 122.352 119.950 0.032 0.000 2.404 125 F HA 0.198 4.725 4.527 -0.000 0.000 0.345 125 F C 1.240 177.042 175.800 0.004 0.000 1.110 125 F CA -1.428 56.612 58.000 0.067 0.000 1.130 125 F CB 0.732 39.798 39.000 0.110 0.000 1.129 125 F HN 0.109 nan 8.300 nan 0.000 0.500 126 D N 0.975 121.468 120.400 0.154 0.000 2.379 126 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 126 D C 1.713 178.069 176.300 0.092 0.000 1.088 126 D CA 0.896 54.943 54.000 0.078 0.000 0.925 126 D CB -0.319 40.509 40.800 0.047 0.000 0.888 126 D HN 0.811 nan 8.370 nan 0.000 0.529 127 G N 0.122 109.004 108.800 0.136 0.000 2.458 127 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.237 127 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.237 127 G C 0.720 175.655 174.900 0.059 0.000 1.113 127 G CA 0.358 45.506 45.100 0.079 0.000 0.655 127 G HN 0.600 nan 8.290 nan 0.000 0.513 128 R N 0.719 121.262 120.500 0.072 0.000 2.523 128 R HA 0.507 4.847 4.340 -0.000 0.000 0.216 128 R C 1.430 177.786 176.300 0.092 0.000 1.279 128 R CA 0.171 56.305 56.100 0.056 0.000 1.015 128 R CB -0.123 30.204 30.300 0.046 0.000 1.756 128 R HN 0.386 nan 8.270 nan 0.000 0.528 129 G N 1.352 110.200 108.800 0.081 0.000 3.741 129 G HA2 0.178 4.138 3.960 -0.000 0.000 0.263 129 G HA3 0.178 4.138 3.960 -0.000 0.000 0.263 129 G C -0.723 174.264 174.900 0.146 0.000 1.175 129 G CA -0.242 44.922 45.100 0.107 0.000 1.642 129 G HN 0.419 nan 8.290 nan 0.000 0.644 130 N N -0.447 118.372 118.700 0.198 0.000 2.610 130 N HA 0.389 5.129 4.740 -0.000 0.000 0.264 130 N C -2.097 173.536 175.510 0.205 0.000 1.348 130 N CA -0.553 52.597 53.050 0.166 0.000 0.819 130 N CB 2.283 40.819 38.487 0.083 0.000 1.521 130 N HN 0.149 nan 8.380 nan 0.000 0.497 131 Y N 0.370 120.635 120.300 -0.058 0.000 2.457 131 Y HA 0.411 4.961 4.550 -0.000 0.000 0.343 131 Y C -1.450 174.351 175.900 -0.165 0.000 0.994 131 Y CA -0.619 57.349 58.100 -0.220 0.000 1.031 131 Y CB 1.443 39.678 38.460 -0.376 0.000 1.246 131 Y HN 0.405 nan 8.280 nan 0.000 0.449 132 N N 7.043 125.302 118.700 -0.736 0.000 2.296 132 N HA 0.607 5.347 4.740 -0.000 0.000 0.294 132 N C -1.762 173.376 175.510 -0.620 0.000 1.033 132 N CA -0.627 52.145 53.050 -0.464 0.000 0.839 132 N CB 2.728 41.050 38.487 -0.275 0.000 1.395 132 N HN 0.705 nan 8.380 nan 0.000 0.479 133 L N -1.955 119.112 121.223 -0.259 0.000 2.409 133 L HA 0.917 5.257 4.340 -0.000 0.000 0.262 133 L C -0.043 176.814 176.870 -0.022 0.000 0.992 133 L CA -1.007 53.758 54.840 -0.125 0.000 0.817 133 L CB 2.060 44.178 42.059 0.099 0.000 1.350 133 L HN 0.425 nan 8.230 nan 0.000 0.411 134 G N 1.918 110.713 108.800 -0.008 0.000 2.417 134 G HA2 0.747 4.707 3.960 -0.000 0.000 0.334 134 G HA3 0.747 4.707 3.960 -0.000 0.000 0.334 134 G C -1.319 173.612 174.900 0.053 0.000 1.150 134 G CA -0.661 44.449 45.100 0.017 0.000 0.923 134 G HN 0.448 nan 8.290 nan 0.000 0.485 135 L N 0.987 122.248 121.223 0.063 0.000 2.482 135 L HA 0.534 4.874 4.340 -0.000 0.000 0.263 135 L C 0.833 177.743 176.870 0.066 0.000 0.957 135 L CA -0.843 54.043 54.840 0.076 0.000 0.836 135 L CB 2.055 44.181 42.059 0.110 0.000 1.324 135 L HN 0.432 nan 8.230 nan 0.000 0.406 136 R N 0.915 121.449 120.500 0.056 0.000 1.967 136 R HA 0.217 4.557 4.340 -0.000 0.000 0.184 136 R C -0.308 176.028 176.300 0.061 0.000 1.350 136 R CA 0.093 56.222 56.100 0.048 0.000 1.232 136 R CB -0.105 30.218 30.300 0.038 0.000 0.813 136 R HN 0.647 nan 8.270 nan 0.000 0.512 137 E N 2.578 122.811 120.200 0.055 0.000 2.529 137 E HA -0.107 4.243 4.350 -0.000 0.000 0.259 137 E C 1.175 177.832 176.600 0.096 0.000 0.966 137 E CA 0.111 56.550 56.400 0.064 0.000 0.937 137 E CB 0.431 30.164 29.700 0.055 0.000 0.923 137 E HN 0.309 nan 8.360 nan 0.000 0.468 138 Q N 3.460 123.341 119.800 0.135 0.000 2.384 138 Q HA -0.063 4.277 4.340 -0.000 0.000 0.207 138 Q C 1.421 177.596 176.000 0.292 0.000 0.904 138 Q CA 0.516 56.474 55.803 0.257 0.000 0.933 138 Q CB -0.060 28.803 28.738 0.209 0.000 1.077 138 Q HN 0.592 nan 8.270 nan 0.000 0.522 139 L N -0.279 121.040 121.223 0.160 0.000 2.551 139 L HA 0.087 4.427 4.340 -0.000 0.000 0.228 139 L C 2.192 179.126 176.870 0.107 0.000 1.153 139 L CA 0.961 55.887 54.840 0.144 0.000 0.851 139 L CB -1.375 40.754 42.059 0.116 0.000 0.959 139 L HN 0.231 nan 8.230 nan 0.000 0.451 140 I N -3.999 116.585 120.570 0.024 0.000 2.850 140 I HA -0.020 4.150 4.170 -0.000 0.000 0.266 140 I C 0.478 176.463 176.117 -0.221 0.000 1.257 140 I CA 0.268 61.492 61.300 -0.127 0.000 1.465 140 I CB -0.681 37.179 38.000 -0.234 0.000 1.091 140 I HN -0.013 nan 8.210 nan 0.000 0.467 141 F N 2.165 122.113 119.950 -0.004 0.000 2.382 141 F HA 0.321 4.848 4.527 -0.000 0.000 0.331 141 F C -1.023 174.773 175.800 -0.007 0.000 1.121 141 F CA -2.044 55.947 58.000 -0.015 0.000 1.183 141 F CB -0.069 38.939 39.000 0.014 0.000 1.207 141 F HN -0.263 nan 8.300 nan 0.000 0.555 142 P HA -0.216 nan 4.420 nan 0.000 0.210 142 P C 1.324 178.679 177.300 0.091 0.000 1.185 142 P CA 1.840 64.995 63.100 0.091 0.000 0.924 142 P CB -0.022 31.722 31.700 0.074 0.000 0.786 143 E N -0.262 119.995 120.200 0.094 0.000 2.331 143 E HA -0.126 4.224 4.350 -0.000 0.000 0.199 143 E C 0.572 177.214 176.600 0.070 0.000 1.008 143 E CA 0.769 57.209 56.400 0.067 0.000 0.843 143 E CB -0.891 28.840 29.700 0.052 0.000 0.761 143 E HN 0.203 nan 8.360 nan 0.000 0.507 144 I N 4.025 124.654 120.570 0.099 0.000 2.505 144 I HA -0.004 4.166 4.170 -0.000 0.000 0.287 144 I C 0.700 176.870 176.117 0.089 0.000 1.104 144 I CA 0.149 61.504 61.300 0.093 0.000 1.387 144 I CB -0.049 38.029 38.000 0.130 0.000 1.404 144 I HN -0.054 nan 8.210 nan 0.000 0.528 145 T N 3.426 118.023 114.554 0.072 0.000 2.889 145 T HA 0.170 4.520 4.350 -0.000 0.000 0.291 145 T C 0.955 175.719 174.700 0.107 0.000 0.995 145 T CA -0.474 61.678 62.100 0.088 0.000 1.092 145 T CB 1.382 70.289 68.868 0.065 0.000 0.954 145 T HN 0.520 nan 8.240 nan 0.000 0.506 146 Y N 2.523 122.835 120.300 0.020 0.000 2.163 146 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 146 Y C 1.478 177.388 175.900 0.016 0.000 1.136 146 Y CA 1.837 59.947 58.100 0.018 0.000 1.147 146 Y CB -0.285 38.183 38.460 0.013 0.000 0.987 146 Y HN 0.796 nan 8.280 nan 0.000 0.509 147 D N -0.532 119.929 120.400 0.101 0.000 2.982 147 D HA 0.091 4.731 4.640 -0.000 0.000 0.238 147 D C 0.587 176.871 176.300 -0.026 0.000 1.168 147 D CA 0.299 54.307 54.000 0.013 0.000 0.947 147 D CB 0.320 41.173 40.800 0.089 0.000 1.147 147 D HN 0.457 nan 8.370 nan 0.000 0.450 148 M N -0.343 119.212 119.600 -0.075 0.000 1.730 148 M HA 0.064 4.544 4.480 -0.000 0.000 0.296 148 M C -0.794 175.466 176.300 -0.066 0.000 0.923 148 M CA 0.149 55.422 55.300 -0.046 0.000 1.068 148 M CB 1.013 33.606 32.600 -0.011 0.000 2.061 148 M HN -0.012 nan 8.290 nan 0.000 0.742 149 V N 1.858 121.709 119.914 -0.104 0.000 2.403 149 V HA 0.232 4.352 4.120 -0.000 0.000 0.265 149 V C 0.782 176.810 176.094 -0.111 0.000 1.034 149 V CA 0.224 62.468 62.300 -0.094 0.000 1.036 149 V CB -0.494 31.273 31.823 -0.094 0.000 1.032 149 V HN 0.571 nan 8.190 nan 0.000 0.478 150 D N 3.750 124.109 120.400 -0.069 0.000 2.348 150 D HA 0.174 4.814 4.640 -0.000 0.000 0.216 150 D C 0.576 176.845 176.300 -0.051 0.000 0.970 150 D CA 1.130 55.095 54.000 -0.059 0.000 0.889 150 D CB 0.581 41.359 40.800 -0.037 0.000 0.912 150 D HN 0.960 nan 8.370 nan 0.000 0.524 151 A N 0.061 122.853 122.820 -0.047 0.000 2.577 151 A HA 0.431 4.751 4.320 -0.000 0.000 0.297 151 A C -0.687 176.885 177.584 -0.021 0.000 1.060 151 A CA -0.776 51.243 52.037 -0.031 0.000 0.697 151 A CB 0.623 19.612 19.000 -0.018 0.000 1.281 151 A HN 0.094 nan 8.150 nan 0.000 0.402 152 L N 3.096 124.313 121.223 -0.010 0.000 2.650 152 L HA 0.139 4.479 4.340 -0.000 0.000 0.239 152 L C 1.287 178.168 176.870 0.018 0.000 1.412 152 L CA -0.194 54.651 54.840 0.009 0.000 1.219 152 L CB -0.892 41.178 42.059 0.018 0.000 1.534 152 L HN 0.734 nan 8.230 nan 0.000 0.430 153 R N -0.031 120.478 120.500 0.015 0.000 2.480 153 R HA 0.238 4.578 4.340 -0.000 0.000 0.303 153 R C 0.353 176.673 176.300 0.033 0.000 0.985 153 R CA 0.015 56.125 56.100 0.016 0.000 1.051 153 R CB 0.156 30.461 30.300 0.009 0.000 0.935 153 R HN 0.246 nan 8.270 nan 0.000 0.410 154 G N 2.997 111.814 108.800 0.028 0.000 2.557 154 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 154 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 154 G C -0.505 174.419 174.900 0.041 0.000 1.237 154 G CA -0.803 44.322 45.100 0.041 0.000 0.978 154 G HN 0.732 nan 8.290 nan 0.000 0.498 155 M N -1.171 118.462 119.600 0.055 0.000 2.822 155 M HA 0.473 4.953 4.480 -0.000 0.000 0.275 155 M C -2.439 173.898 176.300 0.063 0.000 1.084 155 M CA -1.198 54.132 55.300 0.049 0.000 0.814 155 M CB 1.588 34.221 32.600 0.056 0.000 1.693 155 M HN 0.496 nan 8.290 nan 0.000 0.531 156 D N 1.229 121.653 120.400 0.041 0.000 2.738 156 D HA 0.807 5.447 4.640 -0.000 0.000 0.237 156 D C -0.719 175.605 176.300 0.040 0.000 1.123 156 D CA -0.540 53.484 54.000 0.040 0.000 0.856 156 D CB 1.513 42.314 40.800 0.002 0.000 1.552 156 D HN 1.026 nan 8.370 nan 0.000 0.480 157 I N -2.200 118.411 120.570 0.068 0.000 2.797 157 I HA 0.949 5.119 4.170 -0.000 0.000 0.307 157 I C -0.736 175.406 176.117 0.040 0.000 1.033 157 I CA -1.311 60.031 61.300 0.070 0.000 1.071 157 I CB 2.018 40.121 38.000 0.171 0.000 1.255 157 I HN 0.568 nan 8.210 nan 0.000 0.445 158 A N 3.139 125.973 122.820 0.024 0.000 2.483 158 A HA 0.907 5.227 4.320 -0.000 0.000 0.286 158 A C -1.200 176.405 177.584 0.034 0.000 1.207 158 A CA -0.752 51.291 52.037 0.009 0.000 0.764 158 A CB 2.087 21.071 19.000 -0.026 0.000 1.341 158 A HN 1.061 nan 8.150 nan 0.000 0.428 159 V N 0.423 120.358 119.914 0.036 0.000 2.789 159 V HA 0.534 4.654 4.120 -0.000 0.000 0.300 159 V C -1.465 174.647 176.094 0.031 0.000 1.184 159 V CA -0.396 61.923 62.300 0.032 0.000 0.930 159 V CB 1.604 33.461 31.823 0.055 0.000 1.041 159 V HN 0.954 nan 8.190 nan 0.000 0.430 160 V N 5.758 125.676 119.914 0.007 0.000 2.617 160 V HA 0.823 4.943 4.120 -0.000 0.000 0.298 160 V C 0.379 176.484 176.094 0.019 0.000 1.048 160 V CA -0.057 62.252 62.300 0.015 0.000 0.964 160 V CB 1.961 33.783 31.823 -0.001 0.000 1.004 160 V HN 1.037 nan 8.190 nan 0.000 0.466 161 T N 0.536 115.115 114.554 0.041 0.000 2.868 161 T HA 0.236 4.586 4.350 -0.000 0.000 0.306 161 T C 0.823 175.553 174.700 0.050 0.000 1.224 161 T CA 0.093 62.222 62.100 0.049 0.000 1.012 161 T CB 1.679 70.596 68.868 0.082 0.000 1.221 161 T HN 0.867 nan 8.240 nan 0.000 0.499 162 T N -0.788 113.796 114.554 0.050 0.000 3.155 162 T HA 0.224 4.574 4.350 -0.000 0.000 0.264 162 T C 0.983 175.713 174.700 0.050 0.000 1.160 162 T CA 0.237 62.366 62.100 0.049 0.000 1.075 162 T CB -0.475 68.424 68.868 0.051 0.000 0.921 162 T HN 0.846 nan 8.240 nan 0.000 0.533 163 A N 1.126 123.981 122.820 0.058 0.000 2.531 163 A HA 0.243 4.563 4.320 -0.000 0.000 0.236 163 A C 0.961 178.566 177.584 0.035 0.000 1.062 163 A CA -0.164 51.903 52.037 0.049 0.000 0.760 163 A CB 0.128 19.163 19.000 0.058 0.000 0.995 163 A HN 0.621 nan 8.150 nan 0.000 0.501 164 E N -0.159 120.048 120.200 0.013 0.000 2.511 164 E HA 0.086 4.436 4.350 -0.000 0.000 0.209 164 E C -0.146 176.441 176.600 -0.023 0.000 0.986 164 E CA 0.693 57.096 56.400 0.005 0.000 0.974 164 E CB 0.627 30.334 29.700 0.010 0.000 1.030 164 E HN 0.843 nan 8.360 nan 0.000 0.490 165 T N -1.310 113.209 114.554 -0.059 0.000 2.912 165 T HA 0.093 4.443 4.350 -0.000 0.000 0.299 165 T C 0.440 175.064 174.700 -0.127 0.000 1.052 165 T CA -0.918 61.125 62.100 -0.094 0.000 0.996 165 T CB 1.797 70.579 68.868 -0.143 0.000 1.070 165 T HN -0.097 nan 8.240 nan 0.000 0.465 166 D N 1.557 121.862 120.400 -0.157 0.000 2.264 166 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 166 D C 1.004 177.031 176.300 -0.455 0.000 0.966 166 D CA 0.873 54.668 54.000 -0.343 0.000 0.864 166 D CB 0.099 40.651 40.800 -0.414 0.000 0.933 166 D HN 0.727 nan 8.370 nan 0.000 0.499 167 E N 1.340 121.373 120.200 -0.279 0.000 2.047 167 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 167 E C 2.063 178.558 176.600 -0.174 0.000 0.987 167 E CA 1.025 57.310 56.400 -0.193 0.000 0.799 167 E CB -0.181 29.492 29.700 -0.044 0.000 0.752 167 E HN 0.444 nan 8.360 nan 0.000 0.449 168 E N 0.453 120.494 120.200 -0.265 0.000 2.110 168 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 168 E C 2.056 178.618 176.600 -0.064 0.000 0.988 168 E CA 0.953 57.223 56.400 -0.218 0.000 0.804 168 E CB -0.158 29.401 29.700 -0.235 0.000 0.745 168 E HN 0.290 nan 8.360 nan 0.000 0.458 169 A N 1.403 124.172 122.820 -0.085 0.000 1.873 169 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 169 A C 2.114 179.709 177.584 0.018 0.000 1.186 169 A CA 1.530 53.590 52.037 0.038 0.000 0.616 169 A CB -0.353 18.735 19.000 0.146 0.000 0.823 169 A HN 0.012 nan 8.150 nan 0.000 0.442 170 R N 0.236 120.564 120.500 -0.287 0.000 2.083 170 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 170 R C 2.184 178.409 176.300 -0.125 0.000 1.137 170 R CA 2.090 57.973 56.100 -0.362 0.000 0.951 170 R CB -0.913 29.062 30.300 -0.541 0.000 0.851 170 R HN 0.403 nan 8.270 nan 0.000 0.434 171 A N 0.362 123.163 122.820 -0.031 0.000 1.902 171 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 171 A C 2.077 179.745 177.584 0.139 0.000 1.181 171 A CA 1.533 53.615 52.037 0.075 0.000 0.623 171 A CB -0.777 18.311 19.000 0.147 0.000 0.818 171 A HN 0.375 nan 8.150 nan 0.000 0.443 172 L N -0.205 121.109 121.223 0.151 0.000 2.017 172 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 172 L C 2.234 179.290 176.870 0.310 0.000 1.073 172 L CA 1.727 56.697 54.840 0.216 0.000 0.745 172 L CB -0.467 41.719 42.059 0.212 0.000 0.894 172 L HN 0.399 nan 8.230 nan 0.000 0.432 173 L N -1.003 120.429 121.223 0.348 0.000 2.109 173 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 173 L C 2.508 179.807 176.870 0.715 0.000 1.086 173 L CA 1.057 56.230 54.840 0.555 0.000 0.760 173 L CB -0.624 41.658 42.059 0.372 0.000 0.910 173 L HN 0.336 nan 8.230 nan 0.000 0.437 174 E N 0.478 121.014 120.200 0.559 0.000 2.077 174 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 174 E C 2.322 179.103 176.600 0.302 0.000 0.989 174 E CA 1.095 57.777 56.400 0.470 0.000 0.800 174 E CB -0.133 29.744 29.700 0.295 0.000 0.746 174 E HN 0.473 nan 8.360 nan 0.000 0.452 175 L N 0.630 122.000 121.223 0.245 0.000 2.191 175 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 175 L C 2.264 179.244 176.870 0.183 0.000 1.103 175 L CA 0.615 55.560 54.840 0.175 0.000 0.769 175 L CB -0.252 41.891 42.059 0.140 0.000 0.908 175 L HN 0.147 nan 8.230 nan 0.000 0.438 176 L N -0.381 121.002 121.223 0.267 0.000 2.478 176 L HA 0.054 4.394 4.340 -0.000 0.000 0.223 176 L C 1.368 178.260 176.870 0.037 0.000 1.140 176 L CA 0.701 55.681 54.840 0.232 0.000 0.842 176 L CB -0.334 41.967 42.059 0.402 0.000 0.953 176 L HN 0.488 nan 8.230 nan 0.000 0.452 177 G N -0.805 108.030 108.800 0.059 0.000 2.135 177 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.183 177 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.183 177 G C -0.018 174.792 174.900 -0.150 0.000 1.004 177 G CA -0.756 44.313 45.100 -0.051 0.000 0.677 177 G HN 0.122 nan 8.290 nan 0.000 0.512 178 F N 1.217 121.185 119.950 0.030 0.000 2.444 178 F HA 0.418 4.945 4.527 -0.000 0.000 0.360 178 F C -1.538 174.168 175.800 -0.157 0.000 1.106 178 F CA -1.975 55.926 58.000 -0.166 0.000 1.170 178 F CB 1.313 40.076 39.000 -0.394 0.000 1.113 178 F HN -0.131 nan 8.300 nan 0.000 0.521 179 P HA 0.007 nan 4.420 nan 0.000 0.249 179 P C -0.702 176.655 177.300 0.095 0.000 1.737 179 P CA 0.066 63.248 63.100 0.136 0.000 1.128 179 P CB -0.546 31.305 31.700 0.251 0.000 1.942 180 F N 1.341 121.397 119.950 0.176 0.000 2.504 180 F HA 0.136 4.663 4.527 -0.000 0.000 0.369 180 F C 1.734 177.582 175.800 0.080 0.000 1.082 180 F CA -0.302 57.774 58.000 0.127 0.000 1.216 180 F CB 0.576 39.655 39.000 0.131 0.000 1.108 180 F HN 0.057 nan 8.300 nan 0.000 0.554 181 R N 5.586 126.205 120.500 0.199 0.000 2.605 181 R HA 0.048 4.388 4.340 -0.000 0.000 0.271 181 R C 0.009 176.386 176.300 0.129 0.000 1.418 181 R CA -0.113 56.040 56.100 0.088 0.000 1.102 181 R CB -0.149 30.148 30.300 -0.005 0.000 1.131 181 R HN 0.675 nan 8.270 nan 0.000 0.554 182 K N 0.000 120.474 120.400 0.124 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.346 56.287 0.099 0.000 0.838 182 K CB 0.000 32.553 32.500 0.088 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543