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 1s1h_1_C DATA FIRST_RESID 5 DATA SEQUENCE SKKRKLVADG VFYAELNEFF TRELAEEGYS GVEVRVTPTK TEVIIRATRT DATA SEQUENCE QDVLGENGRR INELTLLVQK RFKYAPGTIV LYAERVQDRG LSAVAQAESM DATA SEQUENCE KFKLLNGLAI RRAAYGVVRY VMESGAKGCE VVVSGKLRAA RAKAMKFADG DATA SEQUENCE FLIHSGQPVN DFIDTATRHV LMRQGVLGIK VKIMRDPA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.620 174.600 0.033 0.000 1.055 5 S CA 0.000 58.225 58.200 0.041 0.000 1.107 5 S CB 0.000 63.237 63.200 0.062 0.000 0.593 6 K N 1.944 122.365 120.400 0.035 0.000 2.237 6 K HA 0.452 4.772 4.320 -0.000 0.000 0.270 6 K C 0.634 177.249 176.600 0.026 0.000 1.015 6 K CA -0.071 56.231 56.287 0.026 0.000 0.949 6 K CB 0.835 33.348 32.500 0.021 0.000 0.976 6 K HN 0.389 nan 8.250 nan 0.000 0.472 7 K N 2.279 122.692 120.400 0.020 0.000 2.057 7 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 7 K C 1.753 178.365 176.600 0.020 0.000 1.049 7 K CA 1.566 57.865 56.287 0.019 0.000 0.931 7 K CB -0.176 32.332 32.500 0.014 0.000 0.714 7 K HN 0.558 nan 8.250 nan 0.000 0.440 8 R N 1.381 121.892 120.500 0.018 0.000 2.066 8 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 8 R C 0.572 176.886 176.300 0.022 0.000 1.131 8 R CA 2.095 58.205 56.100 0.017 0.000 0.955 8 R CB -0.106 30.201 30.300 0.012 0.000 0.851 8 R HN 0.306 nan 8.270 nan 0.000 0.432 9 K N 1.131 121.547 120.400 0.027 0.000 2.896 9 K HA 0.168 4.488 4.320 -0.000 0.000 0.210 9 K C 1.225 177.860 176.600 0.058 0.000 1.116 9 K CA -0.020 56.290 56.287 0.038 0.000 1.050 9 K CB 0.116 32.631 32.500 0.025 0.000 0.812 9 K HN 0.243 nan 8.250 nan 0.000 0.462 10 L N -2.696 118.561 121.223 0.056 0.000 2.056 10 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 10 L C 2.037 178.961 176.870 0.091 0.000 1.078 10 L CA 0.817 55.701 54.840 0.073 0.000 0.749 10 L CB -0.766 41.326 42.059 0.055 0.000 0.901 10 L HN 0.125 nan 8.230 nan 0.000 0.433 11 V N 0.967 120.923 119.914 0.070 0.000 2.358 11 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 11 V C 2.907 179.055 176.094 0.089 0.000 1.047 11 V CA 1.874 64.215 62.300 0.068 0.000 1.035 11 V CB -0.382 31.466 31.823 0.041 0.000 0.658 11 V HN 0.581 nan 8.190 nan 0.000 0.452 12 A N -0.597 122.280 122.820 0.096 0.000 1.902 12 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 12 A C 2.124 179.863 177.584 0.259 0.000 1.181 12 A CA 1.906 54.030 52.037 0.145 0.000 0.623 12 A CB -0.828 18.248 19.000 0.127 0.000 0.818 12 A HN 0.644 nan 8.150 nan 0.000 0.443 13 D N -0.307 120.209 120.400 0.194 0.000 2.144 13 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 13 D C 2.000 178.503 176.300 0.339 0.000 0.984 13 D CA 1.506 55.635 54.000 0.215 0.000 0.834 13 D CB -0.429 40.484 40.800 0.188 0.000 0.955 13 D HN 0.337 nan 8.370 nan 0.000 0.465 14 G N 0.357 109.339 108.800 0.303 0.000 2.394 14 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 14 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 14 G C 1.779 176.836 174.900 0.262 0.000 1.165 14 G CA 0.757 46.058 45.100 0.335 0.000 0.784 14 G HN 0.308 nan 8.290 nan 0.000 0.535 15 V N 0.127 120.114 119.914 0.122 0.000 2.407 15 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 15 V C 2.510 178.525 176.094 -0.132 0.000 1.055 15 V CA 1.800 64.068 62.300 -0.053 0.000 1.049 15 V CB -0.494 31.200 31.823 -0.216 0.000 0.662 15 V HN 0.339 nan 8.190 nan 0.000 0.455 16 F N -0.694 119.232 119.950 -0.039 0.000 2.134 16 F HA -0.142 4.385 4.527 0.000 0.000 0.299 16 F C 2.185 178.065 175.800 0.133 0.000 1.097 16 F CA 2.249 60.194 58.000 -0.091 0.000 1.264 16 F CB -0.829 37.878 39.000 -0.488 0.000 1.001 16 F HN 0.217 nan 8.300 nan 0.000 0.479 17 Y N -0.141 120.403 120.300 0.408 0.000 2.165 17 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 17 Y C 2.500 178.519 175.900 0.198 0.000 1.155 17 Y CA 1.075 59.352 58.100 0.296 0.000 1.164 17 Y CB -1.192 37.377 38.460 0.181 0.000 0.978 17 Y HN 0.033 nan 8.280 nan 0.000 0.513 18 A N -0.130 122.846 122.820 0.259 0.000 1.933 18 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 18 A C 2.188 179.843 177.584 0.120 0.000 1.175 18 A CA 1.826 53.945 52.037 0.137 0.000 0.628 18 A CB -0.743 18.290 19.000 0.055 0.000 0.814 18 A HN 0.551 nan 8.150 nan 0.000 0.444 19 E N -0.081 120.198 120.200 0.132 0.000 2.077 19 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 19 E C 1.935 178.765 176.600 0.382 0.000 0.989 19 E CA 1.210 57.716 56.400 0.176 0.000 0.800 19 E CB -0.218 29.566 29.700 0.139 0.000 0.746 19 E HN 0.638 nan 8.360 nan 0.000 0.452 20 L N 0.793 122.294 121.223 0.464 0.000 2.017 20 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 20 L C 2.613 179.805 176.870 0.537 0.000 1.073 20 L CA 1.408 56.571 54.840 0.538 0.000 0.745 20 L CB -0.643 41.635 42.059 0.364 0.000 0.894 20 L HN 0.246 nan 8.230 nan 0.000 0.432 21 N N 0.312 119.197 118.700 0.307 0.000 2.205 21 N HA -0.265 4.475 4.740 -0.000 0.000 0.186 21 N C 1.754 177.349 175.510 0.141 0.000 1.015 21 N CA 1.480 54.642 53.050 0.187 0.000 0.862 21 N CB -0.015 38.513 38.487 0.069 0.000 0.986 21 N HN 0.326 nan 8.380 nan 0.000 0.429 22 E N -1.103 119.131 120.200 0.056 0.000 2.058 22 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 22 E C 1.403 177.867 176.600 -0.227 0.000 0.997 22 E CA 1.258 57.559 56.400 -0.166 0.000 0.801 22 E CB -0.224 29.242 29.700 -0.391 0.000 0.746 22 E HN 0.441 nan 8.360 nan 0.000 0.450 23 F N -0.396 119.603 119.950 0.082 0.000 2.163 23 F HA -0.067 4.460 4.527 0.000 0.000 0.297 23 F C 2.081 177.844 175.800 -0.062 0.000 1.094 23 F CA 0.844 58.833 58.000 -0.020 0.000 1.290 23 F CB -0.499 38.441 39.000 -0.099 0.000 1.017 23 F HN 0.041 nan 8.300 nan 0.000 0.483 24 F N 0.620 120.668 119.950 0.162 0.000 2.126 24 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 24 F C 2.835 178.648 175.800 0.021 0.000 1.096 24 F CA 1.915 59.968 58.000 0.089 0.000 1.255 24 F CB -1.377 37.658 39.000 0.058 0.000 0.997 24 F HN 0.014 nan 8.300 nan 0.000 0.479 25 T N -1.697 112.927 114.554 0.116 0.000 2.788 25 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 25 T C 2.181 176.907 174.700 0.044 0.000 1.044 25 T CA 0.835 62.931 62.100 -0.007 0.000 1.139 25 T CB -0.260 68.542 68.868 -0.110 0.000 0.867 25 T HN 0.058 nan 8.240 nan 0.000 0.454 26 R N 1.206 121.721 120.500 0.026 0.000 2.073 26 R HA 0.058 4.398 4.340 -0.000 0.000 0.234 26 R C 2.601 178.936 176.300 0.059 0.000 1.134 26 R CA 1.307 57.425 56.100 0.030 0.000 0.952 26 R CB -0.557 29.744 30.300 0.001 0.000 0.850 26 R HN 0.534 nan 8.270 nan 0.000 0.433 27 E N 0.497 120.730 120.200 0.056 0.000 2.033 27 E HA -0.019 4.331 4.350 -0.000 0.000 0.189 27 E C 1.881 178.522 176.600 0.068 0.000 0.979 27 E CA 0.523 56.949 56.400 0.042 0.000 0.802 27 E CB -0.120 29.569 29.700 -0.018 0.000 0.763 27 E HN 0.103 nan 8.360 nan 0.000 0.449 28 L N 1.068 122.353 121.223 0.104 0.000 2.633 28 L HA 0.015 4.355 4.340 -0.000 0.000 0.235 28 L C 2.108 179.078 176.870 0.166 0.000 1.163 28 L CA 0.585 55.518 54.840 0.155 0.000 0.859 28 L CB -1.744 40.471 42.059 0.260 0.000 0.973 28 L HN -0.017 nan 8.230 nan 0.000 0.451 29 A N 0.544 123.456 122.820 0.153 0.000 1.892 29 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 29 A C 2.219 179.898 177.584 0.158 0.000 1.188 29 A CA 1.685 53.835 52.037 0.188 0.000 0.631 29 A CB -0.256 18.860 19.000 0.195 0.000 0.822 29 A HN 0.348 nan 8.150 nan 0.000 0.447 30 E N -0.254 120.005 120.200 0.099 0.000 2.110 30 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 30 E C 2.021 178.639 176.600 0.030 0.000 0.988 30 E CA 1.207 57.629 56.400 0.036 0.000 0.804 30 E CB -0.221 29.491 29.700 0.020 0.000 0.745 30 E HN 0.793 nan 8.360 nan 0.000 0.458 31 E N 0.730 120.971 120.200 0.068 0.000 2.110 31 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 31 E C 0.346 176.989 176.600 0.072 0.000 0.988 31 E CA 1.279 57.721 56.400 0.070 0.000 0.804 31 E CB -0.034 29.729 29.700 0.105 0.000 0.745 31 E HN 0.186 nan 8.360 nan 0.000 0.458 32 G N 1.250 110.117 108.800 0.111 0.000 2.858 32 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.272 32 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.272 32 G C -0.677 174.295 174.900 0.120 0.000 1.003 32 G CA -0.025 45.135 45.100 0.100 0.000 1.241 32 G HN 0.404 nan 8.290 nan 0.000 0.569 33 Y N 1.954 122.308 120.300 0.090 0.000 2.346 33 Y HA 0.630 5.180 4.550 -0.000 0.000 0.330 33 Y C 1.072 177.011 175.900 0.065 0.000 1.178 33 Y CA 0.708 58.860 58.100 0.087 0.000 1.331 33 Y CB 1.972 40.495 38.460 0.105 0.000 1.253 33 Y HN 0.570 nan 8.280 nan 0.000 0.529 34 S N 2.623 117.668 115.700 -1.091 0.000 3.186 34 S HA 0.531 5.001 4.470 -0.000 0.000 0.253 34 S C 0.080 174.039 174.600 -1.069 0.000 1.071 34 S CA 0.373 58.025 58.200 -0.915 0.000 0.796 34 S CB -0.211 62.793 63.200 -0.327 0.000 0.818 34 S HN 1.245 nan 8.310 nan 0.000 0.498 35 G N 0.183 108.706 108.800 -0.462 0.000 2.703 35 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 35 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 35 G C -2.110 172.965 174.900 0.292 0.000 1.451 35 G CA -0.129 45.040 45.100 0.115 0.000 0.869 35 G HN 0.657 nan 8.290 nan 0.000 0.516 36 V N 1.226 121.292 119.914 0.253 0.000 2.385 36 V HA 0.475 4.595 4.120 -0.000 0.000 0.277 36 V C -0.186 175.913 176.094 0.009 0.000 1.012 36 V CA -0.595 61.747 62.300 0.069 0.000 0.832 36 V CB 0.660 32.462 31.823 -0.035 0.000 1.028 36 V HN 0.770 nan 8.190 nan 0.000 0.436 37 E N 4.080 124.274 120.200 -0.010 0.000 2.354 37 E HA 0.493 4.843 4.350 -0.000 0.000 0.269 37 E C -0.506 176.063 176.600 -0.052 0.000 1.036 37 E CA -0.296 56.083 56.400 -0.035 0.000 0.876 37 E CB 1.925 31.605 29.700 -0.034 0.000 1.009 37 E HN 0.663 nan 8.360 nan 0.000 0.416 38 V N 0.790 120.646 119.914 -0.096 0.000 2.447 38 V HA 0.619 4.739 4.120 -0.000 0.000 0.292 38 V C -0.615 175.395 176.094 -0.140 0.000 1.021 38 V CA -1.033 61.211 62.300 -0.093 0.000 0.850 38 V CB 1.279 32.976 31.823 -0.209 0.000 1.005 38 V HN 0.503 nan 8.190 nan 0.000 0.426 39 R N 3.214 123.696 120.500 -0.030 0.000 2.732 39 R HA 0.943 5.283 4.340 -0.000 0.000 0.278 39 R C -1.310 175.024 176.300 0.057 0.000 0.976 39 R CA -0.518 55.568 56.100 -0.023 0.000 0.963 39 R CB 2.003 32.286 30.300 -0.029 0.000 1.150 39 R HN 0.918 nan 8.270 nan 0.000 0.478 40 V N 1.446 121.398 119.914 0.062 0.000 3.204 40 V HA 0.633 4.753 4.120 -0.000 0.000 0.298 40 V C -1.086 175.054 176.094 0.077 0.000 1.328 40 V CA -0.021 62.348 62.300 0.116 0.000 1.035 40 V CB 2.217 34.184 31.823 0.240 0.000 1.095 40 V HN 0.972 nan 8.190 nan 0.000 0.442 41 T N 2.842 117.440 114.554 0.074 0.000 2.544 41 T HA 0.660 5.010 4.350 -0.000 0.000 0.231 41 T C -2.741 171.993 174.700 0.057 0.000 0.794 41 T CA -0.565 61.566 62.100 0.053 0.000 1.261 41 T CB 1.507 70.399 68.868 0.040 0.000 1.525 41 T HN 0.702 nan 8.240 nan 0.000 0.477 42 P HA 0.254 nan 4.420 nan 0.000 0.278 42 P C -0.693 176.633 177.300 0.043 0.000 1.266 42 P CA -0.042 63.081 63.100 0.038 0.000 0.807 42 P CB -0.355 31.362 31.700 0.028 0.000 1.094 43 T N -1.775 112.800 114.554 0.034 0.000 2.464 43 T HA -0.134 4.216 4.350 -0.000 0.000 0.298 43 T C 0.195 174.925 174.700 0.051 0.000 1.224 43 T CA 0.441 62.564 62.100 0.039 0.000 3.942 43 T CB -1.473 67.416 68.868 0.035 0.000 0.545 43 T HN 0.637 nan 8.240 nan 0.000 0.197 44 K N 1.166 121.601 120.400 0.057 0.000 2.556 44 K HA 0.250 4.570 4.320 -0.000 0.000 0.322 44 K C -0.237 176.401 176.600 0.063 0.000 1.420 44 K CA 0.154 56.473 56.287 0.055 0.000 1.044 44 K CB 0.450 32.982 32.500 0.054 0.000 1.427 44 K HN 0.594 nan 8.250 nan 0.000 0.509 45 T N -0.261 114.320 114.554 0.045 0.000 2.928 45 T HA 0.446 4.796 4.350 -0.000 0.000 0.284 45 T C 0.789 175.526 174.700 0.061 0.000 1.008 45 T CA -0.617 61.526 62.100 0.072 0.000 1.057 45 T CB 1.511 70.421 68.868 0.071 0.000 1.018 45 T HN 0.323 nan 8.240 nan 0.000 0.493 46 E N 0.824 121.074 120.200 0.085 0.000 2.005 46 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 46 E C 0.678 177.330 176.600 0.087 0.000 0.987 46 E CA 0.835 57.283 56.400 0.080 0.000 0.814 46 E CB -0.579 29.131 29.700 0.018 0.000 0.772 46 E HN 0.650 nan 8.360 nan 0.000 0.453 47 V N 1.986 121.926 119.914 0.043 0.000 5.384 47 V HA -0.235 3.885 4.120 -0.000 0.000 0.326 47 V C 0.100 176.193 176.094 -0.003 0.000 0.689 47 V CA 0.618 62.903 62.300 -0.025 0.000 1.241 47 V CB -1.441 30.319 31.823 -0.104 0.000 1.471 47 V HN 0.309 nan 8.190 nan 0.000 0.451 48 I N 6.535 127.103 120.570 -0.004 0.000 2.412 48 I HA 0.490 4.660 4.170 -0.000 0.000 0.279 48 I C 0.723 176.845 176.117 0.009 0.000 1.063 48 I CA -0.925 60.403 61.300 0.048 0.000 1.193 48 I CB 0.616 38.642 38.000 0.042 0.000 1.370 48 I HN 0.648 nan 8.210 nan 0.000 0.479 49 I N 4.566 125.129 120.570 -0.012 0.000 2.618 49 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 49 I C -0.318 175.842 176.117 0.071 0.000 1.146 49 I CA -0.157 61.151 61.300 0.012 0.000 1.425 49 I CB 0.308 38.322 38.000 0.024 0.000 1.383 49 I HN 0.528 nan 8.210 nan 0.000 0.562 50 R N 5.267 125.811 120.500 0.073 0.000 2.407 50 R HA 0.826 5.166 4.340 -0.000 0.000 0.303 50 R C -0.670 175.658 176.300 0.048 0.000 0.981 50 R CA -0.719 55.407 56.100 0.044 0.000 0.905 50 R CB 1.890 32.189 30.300 -0.001 0.000 1.099 50 R HN 0.911 nan 8.270 nan 0.000 0.459 51 A N 1.269 124.117 122.820 0.047 0.000 2.556 51 A HA 0.405 4.725 4.320 -0.000 0.000 0.294 51 A C 0.397 177.999 177.584 0.029 0.000 1.091 51 A CA -0.692 51.375 52.037 0.050 0.000 0.704 51 A CB 1.774 20.825 19.000 0.084 0.000 1.300 51 A HN 0.630 nan 8.150 nan 0.000 0.406 52 T N 0.586 115.152 114.554 0.020 0.000 2.812 52 T HA 0.023 4.373 4.350 -0.000 0.000 0.264 52 T C 0.700 175.410 174.700 0.016 0.000 1.042 52 T CA 1.283 63.389 62.100 0.011 0.000 1.140 52 T CB -0.150 68.717 68.868 -0.003 0.000 0.870 52 T HN 0.571 nan 8.240 nan 0.000 0.445 53 R N 2.259 122.773 120.500 0.022 0.000 2.332 53 R HA 0.283 4.623 4.340 -0.000 0.000 0.306 53 R C 1.326 177.647 176.300 0.034 0.000 1.117 53 R CA -0.091 56.021 56.100 0.020 0.000 1.108 53 R CB 0.619 30.926 30.300 0.012 0.000 1.126 53 R HN 0.307 nan 8.270 nan 0.000 0.548 54 T N -1.229 113.346 114.554 0.035 0.000 2.881 54 T HA -0.262 4.088 4.350 -0.000 0.000 0.270 54 T C 1.773 176.496 174.700 0.039 0.000 1.068 54 T CA 1.283 63.409 62.100 0.044 0.000 1.131 54 T CB 0.026 68.918 68.868 0.041 0.000 0.871 54 T HN 0.601 nan 8.240 nan 0.000 0.479 55 Q N 1.505 121.322 119.800 0.027 0.000 2.061 55 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 55 Q C 2.016 178.030 176.000 0.024 0.000 0.984 55 Q CA 2.073 57.888 55.803 0.021 0.000 0.846 55 Q CB -0.761 27.985 28.738 0.014 0.000 0.902 55 Q HN 0.537 nan 8.270 nan 0.000 0.421 56 D N 0.399 120.814 120.400 0.026 0.000 2.149 56 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 56 D C 1.867 178.189 176.300 0.037 0.000 0.990 56 D CA 1.486 55.502 54.000 0.027 0.000 0.839 56 D CB 0.147 40.964 40.800 0.029 0.000 0.948 56 D HN 0.179 nan 8.370 nan 0.000 0.460 57 V N 0.264 120.210 119.914 0.054 0.000 2.270 57 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 57 V C 2.401 178.525 176.094 0.049 0.000 1.043 57 V CA 1.438 63.780 62.300 0.069 0.000 1.014 57 V CB -0.620 31.263 31.823 0.100 0.000 0.645 57 V HN 0.282 nan 8.190 nan 0.000 0.447 58 L N 0.343 121.590 121.223 0.040 0.000 2.012 58 L HA 0.220 4.560 4.340 -0.000 0.000 0.210 58 L C 1.168 178.047 176.870 0.015 0.000 1.073 58 L CA 2.270 57.125 54.840 0.026 0.000 0.748 58 L CB -0.901 41.170 42.059 0.019 0.000 0.891 58 L HN 0.577 nan 8.230 nan 0.000 0.431 59 G N -0.925 107.883 108.800 0.014 0.000 2.610 59 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.304 59 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.304 59 G C -0.680 174.223 174.900 0.005 0.000 1.309 59 G CA -0.087 45.017 45.100 0.007 0.000 0.906 59 G HN 0.530 nan 8.290 nan 0.000 0.521 60 E N 0.234 120.435 120.200 0.002 0.000 2.200 60 E HA 0.447 4.797 4.350 -0.000 0.000 0.283 60 E C 1.079 177.679 176.600 -0.000 0.000 1.015 60 E CA 0.094 56.495 56.400 0.001 0.000 0.819 60 E CB 0.317 30.017 29.700 0.000 0.000 1.081 60 E HN 0.901 nan 8.360 nan 0.000 0.397 61 N N 3.638 122.338 118.700 -0.000 0.000 2.741 61 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 61 N C 0.300 175.807 175.510 -0.004 0.000 1.112 61 N CA 1.673 54.722 53.050 -0.002 0.000 0.750 61 N CB -1.334 37.151 38.487 -0.003 0.000 1.119 61 N HN 0.943 nan 8.380 nan 0.000 0.561 62 G N -0.583 108.216 108.800 -0.003 0.000 2.149 62 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.235 62 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.235 62 G C 0.904 175.800 174.900 -0.007 0.000 1.018 62 G CA 1.203 46.300 45.100 -0.005 0.000 0.728 62 G HN 0.875 nan 8.290 nan 0.000 0.508 63 R N 0.308 120.805 120.500 -0.005 0.000 2.073 63 R HA 0.136 4.476 4.340 -0.000 0.000 0.229 63 R C 2.255 178.550 176.300 -0.009 0.000 1.120 63 R CA 1.523 57.619 56.100 -0.007 0.000 0.967 63 R CB -0.559 29.737 30.300 -0.006 0.000 0.862 63 R HN 0.411 nan 8.270 nan 0.000 0.436 64 R N 0.601 121.098 120.500 -0.006 0.000 2.090 64 R HA 0.047 4.387 4.340 -0.000 0.000 0.228 64 R C 2.215 178.510 176.300 -0.010 0.000 1.110 64 R CA 1.375 57.470 56.100 -0.008 0.000 0.973 64 R CB -0.296 30.003 30.300 -0.002 0.000 0.869 64 R HN 0.430 nan 8.270 nan 0.000 0.440 65 I N 1.025 121.594 120.570 -0.001 0.000 2.335 65 I HA -0.314 3.856 4.170 -0.000 0.000 0.251 65 I C 1.151 177.264 176.117 -0.008 0.000 1.129 65 I CA 1.682 62.984 61.300 0.004 0.000 1.402 65 I CB -0.153 37.850 38.000 0.004 0.000 1.069 65 I HN 0.383 nan 8.210 nan 0.000 0.424 66 N N 0.249 118.940 118.700 -0.014 0.000 2.106 66 N HA -0.259 4.481 4.740 -0.000 0.000 0.188 66 N C 1.820 177.315 175.510 -0.024 0.000 1.029 66 N CA 1.395 54.434 53.050 -0.018 0.000 0.848 66 N CB -0.118 38.359 38.487 -0.017 0.000 1.007 66 N HN 0.426 nan 8.380 nan 0.000 0.423 67 E N 1.243 121.426 120.200 -0.029 0.000 2.047 67 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 67 E C 1.998 178.562 176.600 -0.060 0.000 0.987 67 E CA 0.741 57.117 56.400 -0.040 0.000 0.799 67 E CB 0.058 29.734 29.700 -0.040 0.000 0.752 67 E HN 0.279 nan 8.360 nan 0.000 0.449 68 L N 0.116 121.298 121.223 -0.068 0.000 2.017 68 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 68 L C 2.886 179.706 176.870 -0.083 0.000 1.073 68 L CA 1.691 56.462 54.840 -0.115 0.000 0.745 68 L CB -0.911 41.078 42.059 -0.118 0.000 0.894 68 L HN 0.262 nan 8.230 nan 0.000 0.432 69 T N -0.086 114.452 114.554 -0.026 0.000 2.788 69 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 69 T C 1.814 176.505 174.700 -0.015 0.000 1.044 69 T CA 1.312 63.413 62.100 0.002 0.000 1.139 69 T CB -0.089 68.781 68.868 0.003 0.000 0.867 69 T HN 0.128 nan 8.240 nan 0.000 0.454 70 L N 0.468 121.674 121.223 -0.028 0.000 2.056 70 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 70 L C 2.073 178.918 176.870 -0.042 0.000 1.078 70 L CA 1.422 56.246 54.840 -0.026 0.000 0.749 70 L CB -0.632 41.410 42.059 -0.028 0.000 0.901 70 L HN 0.227 nan 8.230 nan 0.000 0.433 71 L N -1.303 119.871 121.223 -0.082 0.000 2.079 71 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 71 L C 2.462 179.262 176.870 -0.117 0.000 1.081 71 L CA 1.339 56.098 54.840 -0.135 0.000 0.752 71 L CB -0.970 40.953 42.059 -0.227 0.000 0.896 71 L HN 0.085 nan 8.230 nan 0.000 0.433 72 V N -0.806 119.067 119.914 -0.067 0.000 2.332 72 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 72 V C 2.559 178.706 176.094 0.089 0.000 1.055 72 V CA 1.802 64.107 62.300 0.009 0.000 1.038 72 V CB -0.661 31.172 31.823 0.016 0.000 0.651 72 V HN 0.553 nan 8.190 nan 0.000 0.450 73 Q N 0.642 120.477 119.800 0.058 0.000 2.124 73 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 73 Q C 2.326 178.386 176.000 0.100 0.000 0.977 73 Q CA 2.075 57.935 55.803 0.095 0.000 0.850 73 Q CB -0.177 28.593 28.738 0.055 0.000 0.901 73 Q HN 0.705 nan 8.270 nan 0.000 0.429 74 K N -0.130 120.298 120.400 0.046 0.000 2.032 74 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 74 K C 2.062 178.703 176.600 0.068 0.000 1.048 74 K CA 1.467 57.774 56.287 0.033 0.000 0.927 74 K CB 0.066 32.553 32.500 -0.021 0.000 0.712 74 K HN 0.001 nan 8.250 nan 0.000 0.441 75 R N -0.407 120.153 120.500 0.100 0.000 2.075 75 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 75 R C 0.236 176.672 176.300 0.226 0.000 1.126 75 R CA 0.894 57.105 56.100 0.184 0.000 0.963 75 R CB -0.140 30.312 30.300 0.254 0.000 0.858 75 R HN 0.053 nan 8.270 nan 0.000 0.435 76 F N 1.794 121.771 119.950 0.045 0.000 2.303 76 F HA 0.259 4.786 4.527 -0.000 0.000 0.368 76 F C 0.519 176.286 175.800 -0.055 0.000 1.105 76 F CA -0.710 57.263 58.000 -0.046 0.000 1.153 76 F CB 0.533 39.496 39.000 -0.062 0.000 1.362 76 F HN -0.281 nan 8.300 nan 0.000 0.511 77 K N 2.141 122.524 120.400 -0.029 0.000 2.679 77 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 77 K C 1.375 177.997 176.600 0.036 0.000 1.040 77 K CA -0.100 56.209 56.287 0.036 0.000 1.002 77 K CB -0.293 32.212 32.500 0.009 0.000 1.276 77 K HN 0.579 nan 8.250 nan 0.000 0.492 78 Y N -0.876 119.407 120.300 -0.029 0.000 2.242 78 Y HA 0.025 4.575 4.550 0.000 0.000 0.291 78 Y C 1.988 177.853 175.900 -0.059 0.000 1.137 78 Y CA 1.064 59.148 58.100 -0.026 0.000 1.181 78 Y CB -1.265 37.184 38.460 -0.018 0.000 0.989 78 Y HN 0.413 nan 8.280 nan 0.000 0.527 79 A N 1.651 123.891 122.820 -0.966 0.000 1.883 79 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 79 A C 0.217 177.513 177.584 -0.480 0.000 1.186 79 A CA 1.733 53.320 52.037 -0.749 0.000 0.624 79 A CB -1.884 16.685 19.000 -0.718 0.000 0.822 79 A HN 0.462 nan 8.150 nan 0.000 0.444 80 P HA 0.183 nan 4.420 nan 0.000 0.219 80 P C 0.783 178.012 177.300 -0.117 0.000 1.150 80 P CA 1.513 64.267 63.100 -0.576 0.000 0.814 80 P CB -0.142 30.847 31.700 -1.185 0.000 0.787 81 G N -1.219 107.557 108.800 -0.040 0.000 2.719 81 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 81 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 81 G C -0.314 174.657 174.900 0.118 0.000 1.201 81 G CA -0.754 44.377 45.100 0.052 0.000 0.768 81 G HN 0.046 nan 8.290 nan 0.000 0.629 82 T N 1.518 116.125 114.554 0.089 0.000 2.937 82 T HA 0.463 4.813 4.350 -0.000 0.000 0.316 82 T C 1.053 175.773 174.700 0.033 0.000 1.079 82 T CA 0.761 62.901 62.100 0.068 0.000 1.131 82 T CB 0.405 69.304 68.868 0.052 0.000 1.000 82 T HN 0.609 nan 8.240 nan 0.000 0.549 83 I N 1.466 122.028 120.570 -0.013 0.000 2.892 83 I HA 0.512 4.682 4.170 -0.000 0.000 0.306 83 I C 0.369 176.476 176.117 -0.017 0.000 1.078 83 I CA -1.339 59.927 61.300 -0.057 0.000 1.032 83 I CB 2.033 39.900 38.000 -0.221 0.000 1.229 83 I HN 0.428 nan 8.210 nan 0.000 0.435 84 V N 2.035 121.960 119.914 0.018 0.000 3.503 84 V HA 0.604 4.724 4.120 -0.000 0.000 0.294 84 V C -0.602 175.512 176.094 0.034 0.000 1.102 84 V CA -0.600 61.715 62.300 0.024 0.000 0.979 84 V CB 2.028 33.901 31.823 0.083 0.000 1.240 84 V HN 0.650 nan 8.190 nan 0.000 0.444 85 L N 1.180 122.401 121.223 -0.004 0.000 2.666 85 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 85 L C -1.956 174.902 176.870 -0.020 0.000 0.991 85 L CA -0.164 54.706 54.840 0.050 0.000 0.916 85 L CB 0.964 43.081 42.059 0.096 0.000 1.199 85 L HN 0.871 nan 8.230 nan 0.000 0.439 86 Y N 2.410 122.720 120.300 0.018 0.000 2.335 86 Y HA 0.699 5.249 4.550 -0.000 0.000 0.323 86 Y C 0.732 176.648 175.900 0.025 0.000 1.224 86 Y CA 0.038 58.149 58.100 0.018 0.000 1.241 86 Y CB 1.957 40.422 38.460 0.007 0.000 1.235 86 Y HN 0.669 nan 8.280 nan 0.000 0.492 87 A N 2.810 125.733 122.820 0.172 0.000 2.381 87 A HA 0.618 4.938 4.320 -0.000 0.000 0.299 87 A C -1.010 176.642 177.584 0.112 0.000 1.049 87 A CA -0.813 51.300 52.037 0.125 0.000 0.715 87 A CB 0.982 20.040 19.000 0.096 0.000 1.222 87 A HN 0.766 nan 8.150 nan 0.000 0.428 88 E N 1.319 121.572 120.200 0.089 0.000 2.207 88 E HA 0.413 4.763 4.350 -0.000 0.000 0.270 88 E C -0.594 176.036 176.600 0.050 0.000 0.927 88 E CA -0.893 55.547 56.400 0.067 0.000 0.799 88 E CB 2.057 31.786 29.700 0.049 0.000 1.172 88 E HN 0.635 nan 8.360 nan 0.000 0.404 89 R N 0.713 121.237 120.500 0.041 0.000 2.490 89 R HA 0.277 4.617 4.340 -0.000 0.000 0.278 89 R C -0.492 175.823 176.300 0.024 0.000 1.069 89 R CA -0.489 55.630 56.100 0.033 0.000 1.080 89 R CB 0.895 31.212 30.300 0.029 0.000 1.030 89 R HN 0.222 nan 8.270 nan 0.000 0.491 90 V N 3.788 123.714 119.914 0.019 0.000 2.385 90 V HA 0.055 4.175 4.120 -0.000 0.000 0.269 90 V C -0.106 176.000 176.094 0.020 0.000 1.043 90 V CA -0.495 61.813 62.300 0.013 0.000 0.906 90 V CB 1.163 32.987 31.823 0.003 0.000 0.995 90 V HN 0.644 nan 8.190 nan 0.000 0.467 91 Q N 3.150 122.962 119.800 0.020 0.000 2.296 91 Q HA 0.310 4.650 4.340 -0.000 0.000 0.262 91 Q C 0.106 176.127 176.000 0.035 0.000 0.981 91 Q CA 0.179 55.997 55.803 0.025 0.000 0.905 91 Q CB 0.070 28.819 28.738 0.018 0.000 1.186 91 Q HN 0.782 nan 8.270 nan 0.000 0.399 92 D N 1.212 121.643 120.400 0.051 0.000 4.028 92 D HA -0.214 4.426 4.640 -0.000 0.000 0.233 92 D C 0.589 176.943 176.300 0.089 0.000 1.080 92 D CA 0.343 54.394 54.000 0.085 0.000 1.181 92 D CB 0.223 41.068 40.800 0.075 0.000 0.815 92 D HN 0.654 nan 8.370 nan 0.000 0.401 93 R N 2.730 123.278 120.500 0.079 0.000 2.200 93 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 93 R C 2.031 178.379 176.300 0.081 0.000 1.127 93 R CA 2.025 58.150 56.100 0.042 0.000 0.989 93 R CB -0.771 29.524 30.300 -0.007 0.000 0.869 93 R HN 0.518 nan 8.270 nan 0.000 0.459 94 G N 1.053 109.989 108.800 0.227 0.000 2.448 94 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 94 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 94 G C 1.564 176.602 174.900 0.230 0.000 1.127 94 G CA 0.390 45.756 45.100 0.443 0.000 0.766 94 G HN 0.320 nan 8.290 nan 0.000 0.552 95 L N 0.719 122.022 121.223 0.134 0.000 2.418 95 L HA 0.120 4.460 4.340 -0.000 0.000 0.218 95 L C 0.774 177.678 176.870 0.058 0.000 1.125 95 L CA 0.030 54.919 54.840 0.081 0.000 0.835 95 L CB -0.023 42.069 42.059 0.056 0.000 0.953 95 L HN 0.025 nan 8.230 nan 0.000 0.454 96 S N 0.402 116.127 115.700 0.042 0.000 2.439 96 S HA 0.329 4.799 4.470 -0.000 0.000 0.282 96 S C 1.160 175.765 174.600 0.009 0.000 1.170 96 S CA -0.065 58.140 58.200 0.008 0.000 1.054 96 S CB 1.800 64.983 63.200 -0.029 0.000 0.956 96 S HN 0.269 nan 8.310 nan 0.000 0.490 97 A N 4.060 126.886 122.820 0.010 0.000 1.908 97 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 97 A C 2.261 179.845 177.584 -0.000 0.000 1.181 97 A CA 1.958 54.004 52.037 0.015 0.000 0.627 97 A CB -1.090 17.919 19.000 0.016 0.000 0.818 97 A HN 0.903 nan 8.150 nan 0.000 0.445 98 V N -2.113 117.785 119.914 -0.028 0.000 2.287 98 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 98 V C 2.561 178.640 176.094 -0.025 0.000 1.053 98 V CA 2.062 64.338 62.300 -0.040 0.000 1.027 98 V CB -1.664 30.086 31.823 -0.121 0.000 0.646 98 V HN 0.523 nan 8.190 nan 0.000 0.447 99 A N -0.577 122.224 122.820 -0.032 0.000 1.873 99 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 99 A C 2.358 179.951 177.584 0.016 0.000 1.186 99 A CA 1.848 53.883 52.037 -0.003 0.000 0.616 99 A CB -0.758 18.231 19.000 -0.018 0.000 0.823 99 A HN 0.583 nan 8.150 nan 0.000 0.442 100 Q N -0.194 119.614 119.800 0.013 0.000 2.124 100 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 100 Q C 2.260 178.274 176.000 0.024 0.000 0.977 100 Q CA 1.803 57.619 55.803 0.022 0.000 0.850 100 Q CB -0.389 28.376 28.738 0.045 0.000 0.901 100 Q HN 0.583 nan 8.270 nan 0.000 0.429 101 A N 0.869 123.698 122.820 0.015 0.000 1.877 101 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 101 A C 1.896 179.474 177.584 -0.010 0.000 1.186 101 A CA 1.641 53.678 52.037 0.000 0.000 0.620 101 A CB -0.527 18.466 19.000 -0.012 0.000 0.822 101 A HN 0.508 nan 8.150 nan 0.000 0.443 102 E N -0.455 119.749 120.200 0.007 0.000 2.110 102 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 102 E C 2.260 178.976 176.600 0.192 0.000 0.988 102 E CA 1.187 57.595 56.400 0.013 0.000 0.804 102 E CB -0.204 29.589 29.700 0.155 0.000 0.745 102 E HN 0.581 nan 8.360 nan 0.000 0.458 103 S N 0.392 116.204 115.700 0.186 0.000 2.353 103 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 103 S C 2.013 176.709 174.600 0.160 0.000 1.035 103 S CA 1.241 59.553 58.200 0.187 0.000 1.025 103 S CB -0.079 63.141 63.200 0.034 0.000 0.902 103 S HN 0.182 nan 8.310 nan 0.000 0.440 104 M N 0.429 120.073 119.600 0.073 0.000 2.175 104 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 104 M C 2.185 178.503 176.300 0.030 0.000 1.063 104 M CA 1.129 56.458 55.300 0.047 0.000 1.119 104 M CB -0.261 32.352 32.600 0.021 0.000 1.377 104 M HN 0.180 nan 8.290 nan 0.000 0.415 105 K N 0.141 120.524 120.400 -0.029 0.000 2.097 105 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 105 K C 1.704 178.229 176.600 -0.125 0.000 1.049 105 K CA 1.548 57.760 56.287 -0.125 0.000 0.933 105 K CB -0.614 31.723 32.500 -0.271 0.000 0.717 105 K HN 0.278 nan 8.250 nan 0.000 0.442 106 F N 1.673 121.606 119.950 -0.028 0.000 2.102 106 F HA -0.161 4.366 4.527 0.000 0.000 0.298 106 F C 2.348 178.142 175.800 -0.009 0.000 1.105 106 F CA 1.439 59.429 58.000 -0.017 0.000 1.239 106 F CB -0.282 38.706 39.000 -0.019 0.000 0.991 106 F HN -0.008 nan 8.300 nan 0.000 0.474 107 K N -0.136 120.376 120.400 0.187 0.000 2.103 107 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 107 K C 1.960 178.602 176.600 0.070 0.000 1.048 107 K CA 1.367 57.717 56.287 0.105 0.000 0.930 107 K CB -0.600 31.941 32.500 0.068 0.000 0.716 107 K HN 0.150 nan 8.250 nan 0.000 0.444 108 L N 1.229 122.481 121.223 0.048 0.000 2.083 108 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 108 L C 1.999 178.887 176.870 0.029 0.000 1.083 108 L CA 1.299 56.155 54.840 0.028 0.000 0.752 108 L CB -0.422 41.642 42.059 0.008 0.000 0.899 108 L HN 0.104 nan 8.230 nan 0.000 0.433 109 L N -0.260 120.983 121.223 0.033 0.000 2.083 109 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 109 L C 2.054 178.954 176.870 0.050 0.000 1.083 109 L CA 1.897 56.758 54.840 0.036 0.000 0.752 109 L CB -0.936 41.148 42.059 0.042 0.000 0.899 109 L HN 0.391 nan 8.230 nan 0.000 0.433 110 N N -0.246 118.493 118.700 0.065 0.000 2.223 110 N HA 0.011 4.751 4.740 -0.000 0.000 0.185 110 N C 0.941 176.474 175.510 0.037 0.000 1.016 110 N CA 1.252 54.334 53.050 0.054 0.000 0.863 110 N CB -0.121 38.398 38.487 0.054 0.000 0.983 110 N HN 0.534 nan 8.380 nan 0.000 0.429 111 G N -0.566 108.254 108.800 0.034 0.000 2.167 111 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.194 111 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.194 111 G C -0.240 174.675 174.900 0.025 0.000 1.027 111 G CA -0.430 44.685 45.100 0.026 0.000 0.717 111 G HN 0.099 nan 8.290 nan 0.000 0.501 112 L N 0.317 121.558 121.223 0.029 0.000 2.456 112 L HA 0.657 4.997 4.340 -0.000 0.000 0.257 112 L C 1.415 178.301 176.870 0.026 0.000 1.162 112 L CA -0.386 54.470 54.840 0.026 0.000 0.808 112 L CB 0.858 42.934 42.059 0.029 0.000 1.136 112 L HN 0.377 nan 8.230 nan 0.000 0.466 113 A N 1.317 124.153 122.820 0.026 0.000 2.522 113 A HA 0.052 4.372 4.320 -0.000 0.000 0.256 113 A C 0.829 178.434 177.584 0.035 0.000 1.086 113 A CA -0.148 51.908 52.037 0.032 0.000 0.763 113 A CB -0.091 18.929 19.000 0.035 0.000 1.024 113 A HN 0.697 nan 8.150 nan 0.000 0.502 114 I N 2.531 123.120 120.570 0.032 0.000 2.252 114 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 114 I C 2.338 178.465 176.117 0.017 0.000 1.102 114 I CA 1.480 62.795 61.300 0.024 0.000 1.385 114 I CB -0.311 37.701 38.000 0.020 0.000 1.064 114 I HN 0.862 nan 8.210 nan 0.000 0.414 115 R N 0.153 120.671 120.500 0.030 0.000 2.083 115 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 115 R C 2.490 178.793 176.300 0.004 0.000 1.137 115 R CA 1.590 57.685 56.100 -0.009 0.000 0.951 115 R CB -0.181 30.172 30.300 0.088 0.000 0.851 115 R HN 0.321 nan 8.270 nan 0.000 0.434 116 R N -0.351 120.245 120.500 0.160 0.000 2.075 116 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 116 R C 2.334 178.718 176.300 0.140 0.000 1.126 116 R CA 1.237 57.487 56.100 0.251 0.000 0.963 116 R CB -0.339 30.010 30.300 0.082 0.000 0.858 116 R HN 0.249 nan 8.270 nan 0.000 0.435 117 A N 1.410 124.266 122.820 0.059 0.000 1.940 117 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 117 A C 2.372 179.968 177.584 0.021 0.000 1.176 117 A CA 1.762 53.822 52.037 0.038 0.000 0.631 117 A CB -0.556 18.462 19.000 0.029 0.000 0.814 117 A HN 0.407 nan 8.150 nan 0.000 0.446 118 A N -1.290 121.513 122.820 -0.029 0.000 1.902 118 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 118 A C 2.073 179.590 177.584 -0.112 0.000 1.181 118 A CA 1.515 53.506 52.037 -0.077 0.000 0.623 118 A CB -0.825 18.096 19.000 -0.132 0.000 0.818 118 A HN 0.581 nan 8.150 nan 0.000 0.443 119 Y N 0.141 120.304 120.300 -0.229 0.000 2.145 119 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 119 Y C 2.819 178.659 175.900 -0.100 0.000 1.145 119 Y CA 1.181 59.115 58.100 -0.275 0.000 1.148 119 Y CB -0.872 37.386 38.460 -0.337 0.000 0.981 119 Y HN 0.336 nan 8.280 nan 0.000 0.507 120 G N -0.021 108.858 108.800 0.132 0.000 2.421 120 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 120 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 120 G C 1.786 176.753 174.900 0.112 0.000 1.171 120 G CA 1.832 46.992 45.100 0.101 0.000 0.775 120 G HN 0.391 nan 8.290 nan 0.000 0.543 121 V N 0.655 120.620 119.914 0.086 0.000 2.343 121 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 121 V C 3.006 179.176 176.094 0.127 0.000 1.051 121 V CA 2.126 64.485 62.300 0.100 0.000 1.036 121 V CB -1.246 30.614 31.823 0.061 0.000 0.654 121 V HN 0.416 nan 8.190 nan 0.000 0.451 122 V N -0.541 119.432 119.914 0.099 0.000 2.407 122 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 122 V C 2.747 178.908 176.094 0.112 0.000 1.055 122 V CA 2.177 64.540 62.300 0.105 0.000 1.049 122 V CB -1.227 30.662 31.823 0.110 0.000 0.662 122 V HN 0.459 nan 8.190 nan 0.000 0.455 123 R N -0.888 119.683 120.500 0.118 0.000 2.073 123 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 123 R C 2.331 178.685 176.300 0.089 0.000 1.134 123 R CA 2.072 58.230 56.100 0.096 0.000 0.952 123 R CB -0.703 29.651 30.300 0.090 0.000 0.850 123 R HN 0.675 nan 8.270 nan 0.000 0.433 124 Y N 1.430 121.748 120.300 0.031 0.000 2.145 124 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 124 Y C 2.185 178.099 175.900 0.025 0.000 1.145 124 Y CA 1.494 59.608 58.100 0.023 0.000 1.148 124 Y CB -0.226 38.246 38.460 0.020 0.000 0.981 124 Y HN -0.239 nan 8.280 nan 0.000 0.507 125 V N 0.211 120.250 119.914 0.208 0.000 2.343 125 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 125 V C 2.349 178.448 176.094 0.009 0.000 1.051 125 V CA 2.172 64.548 62.300 0.128 0.000 1.036 125 V CB -0.766 31.140 31.823 0.139 0.000 0.654 125 V HN 0.524 nan 8.190 nan 0.000 0.451 126 M N 0.358 119.969 119.600 0.019 0.000 2.175 126 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 126 M C 1.926 178.199 176.300 -0.044 0.000 1.063 126 M CA 1.812 57.116 55.300 0.006 0.000 1.119 126 M CB -0.480 32.139 32.600 0.032 0.000 1.377 126 M HN 0.292 nan 8.290 nan 0.000 0.415 127 E N 0.288 120.427 120.200 -0.102 0.000 2.106 127 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 127 E C -0.020 176.466 176.600 -0.191 0.000 0.984 127 E CA 1.143 57.453 56.400 -0.149 0.000 0.806 127 E CB -0.055 29.523 29.700 -0.204 0.000 0.750 127 E HN 0.530 nan 8.360 nan 0.000 0.458 128 S N -0.513 115.029 115.700 -0.263 0.000 2.601 128 S HA 0.685 5.155 4.470 -0.000 0.000 0.312 128 S C 0.605 175.143 174.600 -0.104 0.000 1.107 128 S CA -0.413 57.666 58.200 -0.202 0.000 1.129 128 S CB 0.940 63.974 63.200 -0.277 0.000 0.982 128 S HN 0.484 nan 8.310 nan 0.000 0.469 129 G N 2.901 111.665 108.800 -0.062 0.000 2.527 129 G HA2 0.224 4.184 3.960 -0.000 0.000 0.268 129 G HA3 0.224 4.184 3.960 -0.000 0.000 0.268 129 G C 0.271 175.163 174.900 -0.013 0.000 1.175 129 G CA 0.093 45.176 45.100 -0.029 0.000 0.962 129 G HN 2.475 nan 8.290 nan 0.000 0.560 130 A N -1.243 121.580 122.820 0.006 0.000 1.389 130 A HA -0.040 4.280 4.320 -0.000 0.000 0.181 130 A C 1.173 178.778 177.584 0.035 0.000 1.171 130 A CA 2.161 54.214 52.037 0.027 0.000 0.573 130 A CB -0.928 18.093 19.000 0.034 0.000 1.152 130 A HN 1.559 nan 8.150 nan 0.000 0.150 131 K N 1.318 121.746 120.400 0.047 0.000 2.211 131 K HA 0.153 4.473 4.320 -0.000 0.000 0.203 131 K C 1.142 177.802 176.600 0.101 0.000 1.050 131 K CA 1.263 57.590 56.287 0.067 0.000 0.945 131 K CB 0.113 32.649 32.500 0.061 0.000 0.732 131 K HN 1.398 nan 8.250 nan 0.000 0.451 132 G N -0.695 108.159 108.800 0.091 0.000 2.673 132 G HA2 0.462 4.422 3.960 -0.000 0.000 0.292 132 G HA3 0.462 4.422 3.960 -0.000 0.000 0.292 132 G C -1.942 173.001 174.900 0.073 0.000 1.450 132 G CA -0.575 44.580 45.100 0.091 0.000 0.837 132 G HN 0.118 nan 8.290 nan 0.000 0.505 133 C N 0.231 119.568 119.300 0.061 0.000 3.311 133 C HA 0.922 5.382 4.460 -0.000 0.000 0.325 133 C C -1.623 173.398 174.990 0.051 0.000 1.352 133 C CA -0.400 58.653 59.018 0.059 0.000 1.308 133 C CB 1.711 29.491 27.740 0.066 0.000 1.619 133 C HN 1.095 nan 8.230 nan 0.000 0.469 134 E N 2.182 122.411 120.200 0.048 0.000 2.378 134 E HA 0.615 4.965 4.350 -0.000 0.000 0.283 134 E C -2.107 174.518 176.600 0.041 0.000 0.979 134 E CA -0.246 56.178 56.400 0.040 0.000 0.795 134 E CB 2.236 31.947 29.700 0.018 0.000 1.221 134 E HN 0.635 nan 8.360 nan 0.000 0.428 135 V N 2.388 122.329 119.914 0.046 0.000 2.735 135 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 135 V C -0.511 175.600 176.094 0.030 0.000 1.061 135 V CA -0.789 61.534 62.300 0.038 0.000 0.913 135 V CB 1.989 33.837 31.823 0.042 0.000 1.005 135 V HN 0.516 nan 8.190 nan 0.000 0.428 136 V N 3.866 123.791 119.914 0.018 0.000 2.709 136 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 136 V C -0.557 175.543 176.094 0.010 0.000 1.062 136 V CA -0.581 61.726 62.300 0.012 0.000 0.901 136 V CB 2.216 34.042 31.823 0.004 0.000 1.003 136 V HN 0.621 nan 8.190 nan 0.000 0.425 137 V N 3.218 123.139 119.914 0.011 0.000 2.667 137 V HA 0.548 4.668 4.120 -0.000 0.000 0.308 137 V C 0.731 176.830 176.094 0.008 0.000 1.048 137 V CA -0.046 62.259 62.300 0.009 0.000 0.928 137 V CB 2.068 33.898 31.823 0.011 0.000 1.004 137 V HN 1.076 nan 8.190 nan 0.000 0.444 138 S N 3.570 119.274 115.700 0.007 0.000 2.136 138 S HA 0.512 4.982 4.470 -0.000 0.000 0.205 138 S C 0.550 175.154 174.600 0.007 0.000 1.346 138 S CA 0.271 58.475 58.200 0.006 0.000 1.084 138 S CB -0.014 63.190 63.200 0.007 0.000 0.767 138 S HN 1.133 nan 8.310 nan 0.000 0.423 139 G N -1.844 106.960 108.800 0.006 0.000 3.016 139 G HA2 0.567 4.527 3.960 -0.000 0.000 0.270 139 G HA3 0.567 4.527 3.960 -0.000 0.000 0.270 139 G C -0.951 173.953 174.900 0.008 0.000 1.352 139 G CA -1.150 43.953 45.100 0.007 0.000 1.060 139 G HN 0.692 nan 8.290 nan 0.000 0.538 140 K N -1.193 119.212 120.400 0.008 0.000 3.167 140 K HA -0.153 4.167 4.320 -0.000 0.000 0.272 140 K C 0.337 176.943 176.600 0.011 0.000 1.137 140 K CA 0.088 56.380 56.287 0.008 0.000 0.800 140 K CB -1.385 31.119 32.500 0.007 0.000 1.253 140 K HN 0.402 nan 8.250 nan 0.000 0.497 141 L N 1.695 122.926 121.223 0.013 0.000 2.499 141 L HA 0.022 4.362 4.340 -0.000 0.000 0.273 141 L C 1.301 178.182 176.870 0.017 0.000 1.195 141 L CA 0.701 55.551 54.840 0.016 0.000 0.882 141 L CB 0.198 42.269 42.059 0.020 0.000 1.133 141 L HN 0.555 nan 8.230 nan 0.000 0.483 142 R N 3.294 123.805 120.500 0.018 0.000 3.627 142 R HA -0.258 4.082 4.340 -0.000 0.000 0.281 142 R C 0.453 176.761 176.300 0.014 0.000 1.140 142 R CA 0.781 56.891 56.100 0.017 0.000 0.761 142 R CB -2.900 27.411 30.300 0.019 0.000 1.181 142 R HN 1.435 nan 8.270 nan 0.000 0.472 143 A N -2.359 120.469 122.820 0.013 0.000 2.847 143 A HA -0.122 4.198 4.320 -0.000 0.000 0.263 143 A C 0.924 178.514 177.584 0.010 0.000 1.391 143 A CA 1.816 53.859 52.037 0.010 0.000 0.866 143 A CB -1.805 17.201 19.000 0.010 0.000 1.057 143 A HN 1.772 nan 8.150 nan 0.000 0.673 144 A N -0.790 122.037 122.820 0.011 0.000 2.336 144 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 144 A C 0.627 178.216 177.584 0.009 0.000 1.266 144 A CA 0.309 52.353 52.037 0.011 0.000 0.891 144 A CB 0.091 19.099 19.000 0.013 0.000 1.366 144 A HN 1.311 nan 8.150 nan 0.000 0.507 145 R N -0.612 119.894 120.500 0.008 0.000 2.756 145 R HA 0.336 4.676 4.340 -0.000 0.000 0.264 145 R C 0.328 176.632 176.300 0.007 0.000 1.026 145 R CA 0.883 56.987 56.100 0.007 0.000 1.121 145 R CB -0.208 30.096 30.300 0.006 0.000 0.999 145 R HN 0.947 nan 8.270 nan 0.000 0.449 146 A N 3.690 126.513 122.820 0.005 0.000 2.511 146 A HA 0.229 4.549 4.320 -0.000 0.000 0.242 146 A C -0.266 177.322 177.584 0.006 0.000 1.069 146 A CA 0.425 52.465 52.037 0.005 0.000 0.763 146 A CB 0.098 19.100 19.000 0.003 0.000 1.001 146 A HN 0.755 nan 8.150 nan 0.000 0.498 147 K N 0.021 120.425 120.400 0.007 0.000 2.250 147 K HA 0.809 5.129 4.320 -0.000 0.000 0.261 147 K C -0.913 175.691 176.600 0.007 0.000 1.047 147 K CA -0.455 55.837 56.287 0.008 0.000 0.884 147 K CB 2.354 34.862 32.500 0.013 0.000 1.476 147 K HN 0.937 nan 8.250 nan 0.000 0.445 148 A N 1.167 123.991 122.820 0.006 0.000 2.515 148 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 148 A C -1.209 176.380 177.584 0.009 0.000 1.059 148 A CA -0.775 51.265 52.037 0.004 0.000 0.698 148 A CB 1.202 20.200 19.000 -0.004 0.000 1.289 148 A HN 0.700 nan 8.150 nan 0.000 0.404 149 M N 0.728 120.336 119.600 0.014 0.000 2.644 149 M HA 0.791 5.271 4.480 -0.000 0.000 0.304 149 M C -0.933 175.380 176.300 0.023 0.000 1.215 149 M CA -0.588 54.730 55.300 0.030 0.000 0.871 149 M CB 2.144 34.775 32.600 0.051 0.000 1.740 149 M HN 0.548 nan 8.290 nan 0.000 0.464 150 K N 0.346 120.763 120.400 0.029 0.000 1.908 150 K HA 0.865 5.185 4.320 -0.000 0.000 0.286 150 K C -1.465 175.193 176.600 0.096 0.000 0.951 150 K CA -0.616 55.658 56.287 -0.022 0.000 0.966 150 K CB 0.950 33.355 32.500 -0.158 0.000 3.230 150 K HN 0.676 nan 8.250 nan 0.000 1.118 151 F N -0.844 119.030 119.950 -0.127 0.000 2.194 151 F HA 0.134 4.660 4.527 -0.000 0.000 0.318 151 F C -1.288 174.462 175.800 -0.083 0.000 1.116 151 F CA -0.234 57.677 58.000 -0.148 0.000 0.905 151 F CB -0.661 38.170 39.000 -0.283 0.000 4.082 151 F HN 0.595 nan 8.300 nan 0.000 0.166 152 A N 2.242 125.099 122.820 0.061 0.000 2.608 152 A HA 0.806 5.126 4.320 -0.000 0.000 0.292 152 A C -2.010 175.595 177.584 0.036 0.000 1.066 152 A CA -0.269 51.790 52.037 0.036 0.000 0.676 152 A CB 1.910 20.895 19.000 -0.026 0.000 1.277 152 A HN 1.048 nan 8.150 nan 0.000 0.413 153 D N -0.457 119.960 120.400 0.029 0.000 2.736 153 D HA 0.680 5.320 4.640 -0.000 0.000 0.223 153 D C 0.114 176.413 176.300 -0.002 0.000 1.231 153 D CA 0.426 54.434 54.000 0.014 0.000 0.818 153 D CB 0.949 41.783 40.800 0.056 0.000 1.587 153 D HN 2.203 nan 8.370 nan 0.000 0.463 154 G N -0.359 108.414 108.800 -0.046 0.000 2.795 154 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.664 154 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.664 154 G C -0.915 173.953 174.900 -0.055 0.000 1.381 154 G CA -0.930 44.169 45.100 -0.003 0.000 0.853 154 G HN 0.420 nan 8.290 nan 0.000 0.545 155 F N 0.814 120.800 119.950 0.059 0.000 2.494 155 F HA 0.367 4.894 4.527 0.000 0.000 0.351 155 F C 1.781 177.636 175.800 0.092 0.000 1.205 155 F CA -0.359 57.701 58.000 0.100 0.000 1.125 155 F CB 0.823 39.925 39.000 0.170 0.000 1.268 155 F HN 0.305 nan 8.300 nan 0.000 0.593 156 L N 3.507 124.816 121.223 0.144 0.000 2.313 156 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 156 L C 1.059 178.026 176.870 0.162 0.000 1.119 156 L CA 0.531 55.445 54.840 0.123 0.000 0.809 156 L CB -0.501 41.590 42.059 0.053 0.000 0.933 156 L HN 0.384 nan 8.230 nan 0.000 0.449 157 I N -0.500 120.193 120.570 0.206 0.000 2.892 157 I HA -0.128 4.042 4.170 -0.000 0.000 0.287 157 I C 0.949 177.281 176.117 0.358 0.000 1.205 157 I CA 0.329 61.763 61.300 0.223 0.000 1.409 157 I CB 0.055 38.222 38.000 0.277 0.000 1.367 157 I HN 0.415 nan 8.210 nan 0.000 0.597 158 H N 0.699 119.855 119.070 0.143 0.000 3.237 158 H HA -0.164 4.392 4.556 0.000 0.000 0.231 158 H C 0.054 175.428 175.328 0.078 0.000 1.148 158 H CA 0.930 57.027 56.048 0.083 0.000 1.155 158 H CB -1.359 28.429 29.762 0.044 0.000 1.210 158 H HN 0.696 nan 8.280 nan 0.000 0.317 159 S N -1.826 113.968 115.700 0.157 0.000 2.618 159 S HA 0.618 5.088 4.470 -0.000 0.000 0.277 159 S C 1.216 175.851 174.600 0.059 0.000 1.138 159 S CA 0.187 58.451 58.200 0.106 0.000 0.844 159 S CB 2.297 65.561 63.200 0.108 0.000 1.127 159 S HN 1.058 nan 8.310 nan 0.000 0.474 160 G N 0.833 109.654 108.800 0.035 0.000 2.383 160 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.229 160 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.229 160 G C -0.092 174.812 174.900 0.007 0.000 1.089 160 G CA 0.246 45.355 45.100 0.015 0.000 0.640 160 G HN 0.876 nan 8.290 nan 0.000 0.510 161 Q N 1.583 121.390 119.800 0.012 0.000 2.288 161 Q HA 0.304 4.644 4.340 -0.000 0.000 0.258 161 Q C -1.109 174.896 176.000 0.009 0.000 0.957 161 Q CA -1.147 54.658 55.803 0.004 0.000 0.919 161 Q CB 1.798 30.536 28.738 -0.000 0.000 1.185 161 Q HN 0.362 nan 8.270 nan 0.000 0.408 162 P HA -0.152 nan 4.420 nan 0.000 0.218 162 P C 0.838 178.136 177.300 -0.003 0.000 1.146 162 P CA 0.675 63.768 63.100 -0.012 0.000 0.813 162 P CB 0.241 31.931 31.700 -0.017 0.000 0.778 163 V N 2.165 122.089 119.914 0.016 0.000 2.459 163 V HA -0.011 4.109 4.120 -0.000 0.000 0.255 163 V C -0.183 175.945 176.094 0.056 0.000 1.015 163 V CA 0.183 62.501 62.300 0.031 0.000 1.163 163 V CB -2.436 29.409 31.823 0.037 0.000 1.109 163 V HN 0.219 nan 8.190 nan 0.000 0.473 164 N N 4.733 123.463 118.700 0.050 0.000 2.699 164 N HA -0.186 4.554 4.740 -0.000 0.000 0.256 164 N C 0.518 176.139 175.510 0.186 0.000 0.993 164 N CA 1.253 54.373 53.050 0.118 0.000 0.759 164 N CB -0.850 37.752 38.487 0.192 0.000 0.906 164 N HN 0.791 nan 8.380 nan 0.000 0.541 165 D N -0.469 119.984 120.400 0.088 0.000 2.097 165 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 165 D C 0.686 177.133 176.300 0.246 0.000 0.984 165 D CA 0.729 54.807 54.000 0.130 0.000 0.826 165 D CB -0.157 40.681 40.800 0.064 0.000 0.973 165 D HN 0.496 nan 8.370 nan 0.000 0.460 166 F N -0.070 119.892 119.950 0.020 0.000 2.905 166 F HA -0.184 4.343 4.527 0.000 0.000 0.291 166 F C -0.328 175.484 175.800 0.020 0.000 1.002 166 F CA -0.068 57.941 58.000 0.016 0.000 0.978 166 F CB -1.078 37.928 39.000 0.010 0.000 1.036 166 F HN -0.027 nan 8.300 nan 0.000 0.820 167 I N 0.833 121.446 120.570 0.070 0.000 2.312 167 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 167 I C 0.533 176.673 176.117 0.038 0.000 1.008 167 I CA -0.493 60.847 61.300 0.067 0.000 1.226 167 I CB 1.049 39.076 38.000 0.045 0.000 1.371 167 I HN 0.030 nan 8.210 nan 0.000 0.468 168 D N 4.360 124.793 120.400 0.056 0.000 2.350 168 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 168 D C -0.204 176.111 176.300 0.024 0.000 1.119 168 D CA 0.393 54.415 54.000 0.036 0.000 0.886 168 D CB 1.100 41.924 40.800 0.040 0.000 1.195 168 D HN 0.517 nan 8.370 nan 0.000 0.437 169 T N 1.128 115.689 114.554 0.012 0.000 2.863 169 T HA 0.766 5.116 4.350 -0.000 0.000 0.285 169 T C -1.404 173.303 174.700 0.011 0.000 1.009 169 T CA -0.454 61.653 62.100 0.012 0.000 0.989 169 T CB 0.900 69.771 68.868 0.006 0.000 1.004 169 T HN 0.431 nan 8.240 nan 0.000 0.455 170 A N 2.480 125.308 122.820 0.013 0.000 2.574 170 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 170 A C -0.270 177.322 177.584 0.014 0.000 1.062 170 A CA -0.743 51.302 52.037 0.014 0.000 0.686 170 A CB 1.608 20.612 19.000 0.006 0.000 1.285 170 A HN 1.046 nan 8.150 nan 0.000 0.403 171 T N -0.716 113.850 114.554 0.020 0.000 2.876 171 T HA 0.818 5.168 4.350 -0.000 0.000 0.289 171 T C -0.579 174.118 174.700 -0.005 0.000 1.014 171 T CA -0.705 61.403 62.100 0.013 0.000 0.986 171 T CB 1.737 70.621 68.868 0.027 0.000 1.021 171 T HN 0.902 nan 8.240 nan 0.000 0.458 172 R N 1.229 121.703 120.500 -0.044 0.000 2.686 172 R HA 0.553 4.893 4.340 -0.000 0.000 0.283 172 R C -0.477 175.737 176.300 -0.143 0.000 0.978 172 R CA -0.624 55.386 56.100 -0.151 0.000 0.897 172 R CB 1.040 31.227 30.300 -0.188 0.000 1.192 172 R HN 1.042 nan 8.270 nan 0.000 0.457 173 H N 0.083 119.113 119.070 -0.066 0.000 2.497 173 H HA 0.780 5.336 4.556 -0.000 0.000 0.331 173 H C -0.737 174.529 175.328 -0.104 0.000 1.457 173 H CA -1.002 55.005 56.048 -0.068 0.000 1.459 173 H CB 0.915 30.643 29.762 -0.057 0.000 1.728 173 H HN 0.140 nan 8.280 nan 0.000 0.691 174 V N 1.387 121.368 119.914 0.113 0.000 2.735 174 V HA 0.103 4.223 4.120 -0.000 0.000 0.276 174 V C -0.648 175.479 176.094 0.055 0.000 1.083 174 V CA -0.552 61.763 62.300 0.024 0.000 0.923 174 V CB 1.020 32.825 31.823 -0.031 0.000 1.053 174 V HN 0.591 nan 8.190 nan 0.000 0.471 175 L N 5.492 126.758 121.223 0.072 0.000 2.426 175 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 175 L C 0.073 176.953 176.870 0.016 0.000 1.169 175 L CA 0.597 55.453 54.840 0.027 0.000 0.836 175 L CB 0.869 42.935 42.059 0.012 0.000 1.112 175 L HN 0.540 nan 8.230 nan 0.000 0.465 176 M N 1.533 121.138 119.600 0.009 0.000 2.622 176 M HA 0.336 4.816 4.480 -0.000 0.000 0.276 176 M C 0.464 176.768 176.300 0.007 0.000 1.265 176 M CA -0.795 54.511 55.300 0.010 0.000 0.850 176 M CB 2.741 35.348 32.600 0.011 0.000 1.720 176 M HN 0.447 nan 8.290 nan 0.000 0.465 177 R N 0.204 120.709 120.500 0.008 0.000 2.096 177 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 177 R C 1.557 177.860 176.300 0.004 0.000 1.127 177 R CA 1.680 57.784 56.100 0.006 0.000 0.968 177 R CB -0.161 30.143 30.300 0.008 0.000 0.861 177 R HN 0.577 nan 8.270 nan 0.000 0.440 178 Q N -0.566 119.238 119.800 0.006 0.000 2.119 178 Q HA 0.078 4.418 4.340 -0.000 0.000 0.201 178 Q C 0.836 176.837 176.000 0.002 0.000 0.972 178 Q CA 1.248 57.054 55.803 0.005 0.000 0.847 178 Q CB 0.348 29.090 28.738 0.006 0.000 0.903 178 Q HN 0.455 nan 8.270 nan 0.000 0.433 179 G N -1.589 107.212 108.800 0.002 0.000 2.341 179 G HA2 0.172 4.132 3.960 -0.000 0.000 0.293 179 G HA3 0.172 4.132 3.960 -0.000 0.000 0.293 179 G C -1.928 172.973 174.900 0.001 0.000 1.298 179 G CA -0.567 44.532 45.100 -0.001 0.000 0.868 179 G HN 0.009 nan 8.290 nan 0.000 0.540 180 V N -0.346 119.567 119.914 -0.001 0.000 2.732 180 V HA 0.748 4.868 4.120 -0.000 0.000 0.297 180 V C -0.608 175.493 176.094 0.011 0.000 1.060 180 V CA -0.328 61.976 62.300 0.005 0.000 1.038 180 V CB 1.035 32.857 31.823 -0.003 0.000 1.003 180 V HN 0.727 nan 8.190 nan 0.000 0.481 181 L N 6.386 127.620 121.223 0.019 0.000 2.441 181 L HA 0.635 4.975 4.340 -0.000 0.000 0.270 181 L C 0.426 177.307 176.870 0.018 0.000 0.973 181 L CA 0.070 54.918 54.840 0.014 0.000 0.842 181 L CB 1.412 43.475 42.059 0.008 0.000 1.239 181 L HN 0.692 nan 8.230 nan 0.000 0.406 182 G N 2.007 110.818 108.800 0.019 0.000 2.444 182 G HA2 0.575 4.535 3.960 -0.000 0.000 0.268 182 G HA3 0.575 4.535 3.960 -0.000 0.000 0.268 182 G C -0.988 173.915 174.900 0.006 0.000 1.203 182 G CA -0.138 44.975 45.100 0.022 0.000 0.835 182 G HN 0.450 nan 8.290 nan 0.000 0.543 183 I N 0.310 120.877 120.570 -0.005 0.000 2.545 183 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 183 I C -0.794 175.321 176.117 -0.003 0.000 1.040 183 I CA -0.990 60.304 61.300 -0.009 0.000 1.068 183 I CB 2.069 40.056 38.000 -0.022 0.000 1.251 183 I HN 0.174 nan 8.210 nan 0.000 0.424 184 K N 6.029 126.431 120.400 0.004 0.000 2.292 184 K HA 0.671 4.991 4.320 -0.000 0.000 0.257 184 K C -1.552 175.055 176.600 0.013 0.000 0.940 184 K CA -0.646 55.645 56.287 0.008 0.000 0.811 184 K CB 2.304 34.808 32.500 0.008 0.000 1.120 184 K HN 0.355 nan 8.250 nan 0.000 0.428 185 V N 3.432 123.355 119.914 0.015 0.000 2.487 185 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 185 V C -0.515 175.594 176.094 0.026 0.000 1.028 185 V CA -0.916 61.398 62.300 0.023 0.000 0.860 185 V CB 1.912 33.751 31.823 0.025 0.000 0.991 185 V HN 0.571 nan 8.190 nan 0.000 0.427 186 K N 5.422 125.841 120.400 0.032 0.000 2.376 186 K HA 0.749 5.069 4.320 -0.000 0.000 0.257 186 K C -1.324 175.304 176.600 0.046 0.000 0.939 186 K CA -0.467 55.841 56.287 0.034 0.000 0.809 186 K CB 2.457 34.975 32.500 0.031 0.000 1.121 186 K HN 0.519 nan 8.250 nan 0.000 0.425 187 I N 3.086 123.687 120.570 0.051 0.000 2.498 187 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 187 I C -0.646 175.514 176.117 0.071 0.000 1.032 187 I CA -0.899 60.437 61.300 0.061 0.000 1.073 187 I CB 1.881 39.917 38.000 0.062 0.000 1.251 187 I HN 0.437 nan 8.210 nan 0.000 0.426 188 M N 6.715 126.362 119.600 0.079 0.000 2.238 188 M HA 0.541 5.021 4.480 -0.000 0.000 0.350 188 M C -0.883 175.469 176.300 0.087 0.000 1.138 188 M CA -0.013 55.344 55.300 0.094 0.000 1.040 188 M CB 1.159 33.824 32.600 0.108 0.000 1.639 188 M HN 0.655 nan 8.290 nan 0.000 0.451 189 R N 1.425 121.985 120.500 0.100 0.000 2.905 189 R HA 0.366 4.706 4.340 -0.000 0.000 0.260 189 R C -0.816 175.519 176.300 0.059 0.000 1.086 189 R CA -0.987 55.155 56.100 0.070 0.000 0.978 189 R CB 0.916 31.257 30.300 0.068 0.000 1.215 189 R HN 0.629 nan 8.270 nan 0.000 0.480 190 D N 2.460 122.861 120.400 0.003 0.000 2.583 190 D HA 0.006 4.646 4.640 -0.000 0.000 0.232 190 D C -1.982 174.304 176.300 -0.023 0.000 1.128 190 D CA -0.466 53.516 54.000 -0.029 0.000 0.859 190 D CB 0.759 41.516 40.800 -0.071 0.000 1.169 190 D HN 0.110 nan 8.370 nan 0.000 0.481 191 P HA 0.258 nan 4.420 nan 0.000 0.279 191 P C -0.954 176.353 177.300 0.012 0.000 1.276 191 P CA -0.599 62.557 63.100 0.093 0.000 0.801 191 P CB 0.552 32.312 31.700 0.099 0.000 1.127 192 A N 0.000 122.890 122.820 0.116 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 192 A CA 0.000 52.056 52.037 0.031 0.000 0.836 192 A CB 0.000 19.113 19.000 0.188 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486