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 1vq8_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.342 177.584 -0.403 0.000 1.274 1 A CA 0.000 51.783 52.037 -0.423 0.000 0.836 1 A CB 0.000 18.693 19.000 -0.511 0.000 0.831 2 T N 0.248 114.425 114.554 -0.628 0.000 2.737 2 T HA 0.405 4.755 4.350 0.000 0.000 0.265 2 T C 1.078 175.719 174.700 -0.099 0.000 1.038 2 T CA 1.795 63.726 62.100 -0.281 0.000 1.144 2 T CB -0.191 68.564 68.868 -0.189 0.000 0.866 2 T HN 1.510 nan 8.240 nan 0.000 0.434 3 G N -0.075 108.713 108.800 -0.019 0.000 2.554 3 G HA2 0.451 4.411 3.960 0.000 0.000 0.306 3 G HA3 0.451 4.411 3.960 0.000 0.000 0.306 3 G C -2.390 172.556 174.900 0.077 0.000 1.320 3 G CA -0.807 44.311 45.100 0.030 0.000 0.800 3 G HN -0.172 nan 8.290 nan 0.000 0.481 4 P HA -0.089 nan 4.420 nan 0.000 0.215 4 P C 1.656 178.997 177.300 0.068 0.000 1.157 4 P CA 1.043 64.174 63.100 0.053 0.000 0.874 4 P CB 0.179 31.898 31.700 0.032 0.000 0.790 5 R N -2.032 118.510 120.500 0.070 0.000 2.339 5 R HA -0.033 4.307 4.340 0.000 0.000 0.199 5 R C 0.435 176.777 176.300 0.070 0.000 1.018 5 R CA -0.149 55.984 56.100 0.054 0.000 1.036 5 R CB -0.617 29.706 30.300 0.039 0.000 0.899 5 R HN 0.156 nan 8.270 nan 0.000 0.473 6 Y N 1.424 121.721 120.300 -0.004 0.000 2.511 6 Y HA 0.010 4.560 4.550 0.000 0.000 0.332 6 Y C -0.282 175.614 175.900 -0.006 0.000 1.177 6 Y CA -0.007 58.090 58.100 -0.004 0.000 1.422 6 Y CB 0.562 39.020 38.460 -0.003 0.000 1.271 6 Y HN -0.233 nan 8.280 nan 0.000 0.550 7 K N 5.120 125.139 120.400 -0.634 0.000 2.281 7 K HA 0.447 4.767 4.320 0.000 0.000 0.272 7 K C -1.913 174.429 176.600 -0.431 0.000 1.048 7 K CA -0.471 55.578 56.287 -0.396 0.000 0.898 7 K CB 0.482 32.801 32.500 -0.301 0.000 1.128 7 K HN 0.449 nan 8.250 nan 0.000 0.460 8 V N 7.340 127.192 119.914 -0.104 0.000 2.407 8 V HA 0.376 4.496 4.120 0.000 0.000 0.278 8 V C -1.876 174.203 176.094 -0.026 0.000 1.037 8 V CA -1.808 60.507 62.300 0.024 0.000 0.900 8 V CB 1.027 32.923 31.823 0.122 0.000 0.983 8 V HN 0.812 nan 8.190 nan 0.000 0.459 9 P HA 0.173 nan 4.420 nan 0.000 0.271 9 P C 0.024 177.302 177.300 -0.036 0.000 1.233 9 P CA -0.284 62.794 63.100 -0.036 0.000 0.789 9 P CB 0.361 32.058 31.700 -0.005 0.000 0.951 10 M N 1.193 120.741 119.600 -0.087 0.000 2.252 10 M HA 0.021 4.502 4.480 0.000 0.000 0.333 10 M C 1.978 178.276 176.300 -0.003 0.000 1.111 10 M CA 0.429 55.672 55.300 -0.096 0.000 1.140 10 M CB 0.166 32.602 32.600 -0.274 0.000 1.538 10 M HN 0.406 nan 8.290 nan 0.000 0.448 11 R N 1.673 122.186 120.500 0.022 0.000 2.136 11 R HA -0.193 4.147 4.340 0.000 0.000 0.242 11 R C 1.839 178.192 176.300 0.088 0.000 1.131 11 R CA 2.100 58.231 56.100 0.052 0.000 0.937 11 R CB -0.085 30.244 30.300 0.048 0.000 0.863 11 R HN 0.598 nan 8.270 nan 0.000 0.435 12 R N -0.245 120.342 120.500 0.145 0.000 2.341 12 R HA -0.130 4.210 4.340 0.000 0.000 0.213 12 R C 2.117 178.540 176.300 0.205 0.000 1.082 12 R CA 0.844 57.049 56.100 0.175 0.000 1.017 12 R CB -0.120 30.306 30.300 0.210 0.000 0.860 12 R HN 0.105 nan 8.270 nan 0.000 0.473 13 R N 1.652 122.274 120.500 0.204 0.000 2.075 13 R HA -0.047 4.293 4.340 0.000 0.000 0.220 13 R C 2.146 178.504 176.300 0.096 0.000 1.118 13 R CA 1.418 57.620 56.100 0.170 0.000 0.986 13 R CB -0.234 30.134 30.300 0.114 0.000 0.884 13 R HN 0.196 nan 8.270 nan 0.000 0.439 14 R N 0.335 120.879 120.500 0.072 0.000 2.152 14 R HA -0.028 4.313 4.340 0.000 0.000 0.232 14 R C 1.218 177.550 176.300 0.053 0.000 1.117 14 R CA 1.720 57.855 56.100 0.058 0.000 0.981 14 R CB -0.445 29.887 30.300 0.053 0.000 0.870 14 R HN 0.325 nan 8.270 nan 0.000 0.451 15 E N 0.868 121.102 120.200 0.057 0.000 2.481 15 E HA 0.091 4.441 4.350 0.000 0.000 0.195 15 E C 0.380 177.005 176.600 0.041 0.000 1.047 15 E CA 0.381 56.808 56.400 0.045 0.000 0.867 15 E CB 0.235 29.961 29.700 0.044 0.000 0.858 15 E HN 0.482 nan 8.360 nan 0.000 0.513 16 A N 1.458 124.309 122.820 0.051 0.000 2.846 16 A HA -0.282 4.038 4.320 0.000 0.000 0.287 16 A C 1.077 178.679 177.584 0.028 0.000 1.469 16 A CA 1.183 53.246 52.037 0.043 0.000 0.757 16 A CB -1.860 17.160 19.000 0.033 0.000 1.033 16 A HN 0.356 nan 8.150 nan 0.000 0.516 17 R N -1.366 119.151 120.500 0.028 0.000 2.342 17 R HA 0.132 4.472 4.340 0.000 0.000 0.204 17 R C -0.103 176.177 176.300 -0.035 0.000 0.882 17 R CA 1.003 57.103 56.100 0.001 0.000 1.041 17 R CB 0.626 30.929 30.300 0.004 0.000 1.188 17 R HN 0.468 nan 8.270 nan 0.000 0.598 18 T N 0.916 115.443 114.554 -0.044 0.000 2.809 18 T HA 0.097 4.447 4.350 0.000 0.000 0.284 18 T C -1.233 173.376 174.700 -0.151 0.000 0.992 18 T CA -0.623 61.366 62.100 -0.184 0.000 0.957 18 T CB 2.057 70.666 68.868 -0.433 0.000 0.942 18 T HN -0.084 nan 8.240 nan 0.000 0.439 19 D N 2.416 122.739 120.400 -0.128 0.000 2.422 19 D HA 0.125 4.765 4.640 0.000 0.000 0.227 19 D C 0.397 176.658 176.300 -0.066 0.000 1.190 19 D CA -0.345 53.646 54.000 -0.015 0.000 0.905 19 D CB 0.302 41.106 40.800 0.007 0.000 1.034 19 D HN 0.501 nan 8.370 nan 0.000 0.507 20 Y N 2.031 122.342 120.300 0.020 0.000 2.224 20 Y HA -0.192 4.358 4.550 0.000 0.000 0.289 20 Y C 2.406 178.263 175.900 -0.071 0.000 1.146 20 Y CA 1.158 59.234 58.100 -0.040 0.000 1.182 20 Y CB -0.064 38.342 38.460 -0.089 0.000 0.983 20 Y HN 0.618 nan 8.280 nan 0.000 0.524 21 H N -0.485 118.662 119.070 0.129 0.000 2.353 21 H HA -0.200 4.356 4.556 0.000 0.000 0.300 21 H C 2.168 177.518 175.328 0.037 0.000 1.090 21 H CA 1.853 57.945 56.048 0.074 0.000 1.327 21 H CB -0.163 29.632 29.762 0.055 0.000 1.383 21 H HN 0.463 nan 8.280 nan 0.000 0.508 22 Q N 0.988 120.864 119.800 0.127 0.000 2.119 22 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 22 Q C 2.438 178.447 176.000 0.014 0.000 0.972 22 Q CA 1.123 56.960 55.803 0.058 0.000 0.847 22 Q CB 0.155 28.912 28.738 0.031 0.000 0.903 22 Q HN 0.144 nan 8.270 nan 0.000 0.433 23 R N 0.398 120.882 120.500 -0.027 0.000 2.097 23 R HA -0.209 4.131 4.340 0.000 0.000 0.236 23 R C 2.235 178.524 176.300 -0.019 0.000 1.135 23 R CA 1.775 57.838 56.100 -0.063 0.000 0.934 23 R CB -0.940 29.264 30.300 -0.159 0.000 0.846 23 R HN 0.383 nan 8.270 nan 0.000 0.431 24 L N 0.876 122.101 121.223 0.003 0.000 2.013 24 L HA -0.166 4.174 4.340 0.000 0.000 0.212 24 L C 2.188 179.068 176.870 0.016 0.000 1.073 24 L CA 2.014 56.861 54.840 0.011 0.000 0.753 24 L CB -0.612 41.450 42.059 0.004 0.000 0.890 24 L HN 0.175 nan 8.230 nan 0.000 0.432 25 R N -1.436 119.081 120.500 0.027 0.000 2.127 25 R HA -0.154 4.186 4.340 0.000 0.000 0.238 25 R C 2.076 178.387 176.300 0.017 0.000 1.134 25 R CA 1.310 57.427 56.100 0.028 0.000 0.975 25 R CB -0.429 29.895 30.300 0.040 0.000 0.865 25 R HN 0.274 nan 8.270 nan 0.000 0.447 26 L N 0.321 121.550 121.223 0.011 0.000 2.005 26 L HA -0.093 4.247 4.340 0.000 0.000 0.207 26 L C 1.931 178.803 176.870 0.002 0.000 1.072 26 L CA 1.637 56.479 54.840 0.005 0.000 0.744 26 L CB -0.705 41.350 42.059 -0.006 0.000 0.895 26 L HN 0.192 nan 8.230 nan 0.000 0.433 27 L N -0.866 120.357 121.223 -0.001 0.000 2.261 27 L HA -0.248 4.092 4.340 0.000 0.000 0.216 27 L C 2.253 179.125 176.870 0.003 0.000 1.114 27 L CA 0.971 55.811 54.840 -0.000 0.000 0.777 27 L CB -0.602 41.457 42.059 0.001 0.000 0.910 27 L HN 0.290 nan 8.230 nan 0.000 0.440 28 K N -0.027 120.377 120.400 0.006 0.000 2.442 28 K HA -0.097 4.223 4.320 0.000 0.000 0.198 28 K C 2.274 178.878 176.600 0.005 0.000 1.042 28 K CA 1.293 57.585 56.287 0.007 0.000 0.958 28 K CB -0.029 32.477 32.500 0.010 0.000 0.766 28 K HN 0.423 nan 8.250 nan 0.000 0.474 29 S N -0.485 115.218 115.700 0.005 0.000 2.406 29 S HA -0.031 4.440 4.470 0.000 0.000 0.228 29 S C 1.705 176.306 174.600 0.003 0.000 1.020 29 S CA 0.866 59.068 58.200 0.004 0.000 0.965 29 S CB -0.204 62.999 63.200 0.005 0.000 0.798 29 S HN 0.424 nan 8.310 nan 0.000 0.488 30 G N 0.879 109.680 108.800 0.002 0.000 2.175 30 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 30 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 30 G C -0.019 174.880 174.900 -0.000 0.000 0.982 30 G CA 0.331 45.432 45.100 0.001 0.000 0.641 30 G HN 0.621 nan 8.290 nan 0.000 0.527 31 K N 0.510 120.910 120.400 0.000 0.000 2.139 31 K HA 0.576 4.897 4.320 0.000 0.000 0.243 31 K C -2.526 174.072 176.600 -0.003 0.000 0.983 31 K CA -2.030 54.257 56.287 -0.001 0.000 0.890 31 K CB 1.197 33.697 32.500 0.001 0.000 1.090 31 K HN -0.019 nan 8.250 nan 0.000 0.445 32 P HA 0.156 nan 4.420 nan 0.000 0.274 32 P C -1.024 176.272 177.300 -0.007 0.000 1.237 32 P CA -0.273 62.823 63.100 -0.007 0.000 0.793 32 P CB 0.618 32.313 31.700 -0.009 0.000 0.977 33 R N 1.268 121.761 120.500 -0.011 0.000 2.407 33 R HA 0.453 4.793 4.340 0.000 0.000 0.303 33 R C -0.596 175.695 176.300 -0.015 0.000 0.981 33 R CA -1.016 55.078 56.100 -0.011 0.000 0.905 33 R CB 0.811 31.101 30.300 -0.016 0.000 1.099 33 R HN 0.348 nan 8.270 nan 0.000 0.459 34 L N 4.208 125.424 121.223 -0.013 0.000 2.328 34 L HA 0.210 4.550 4.340 0.000 0.000 0.280 34 L C -0.825 176.032 176.870 -0.022 0.000 1.111 34 L CA -0.247 54.581 54.840 -0.020 0.000 0.909 34 L CB 1.039 43.087 42.059 -0.017 0.000 1.277 34 L HN 0.323 nan 8.230 nan 0.000 0.433 35 V N 5.590 125.486 119.914 -0.029 0.000 2.381 35 V HA 0.396 4.516 4.120 0.000 0.000 0.257 35 V C 0.919 176.987 176.094 -0.042 0.000 1.057 35 V CA 0.115 62.395 62.300 -0.034 0.000 1.013 35 V CB 0.088 31.890 31.823 -0.034 0.000 1.069 35 V HN 0.885 nan 8.190 nan 0.000 0.484 36 A N 6.683 129.476 122.820 -0.045 0.000 2.252 36 A HA 0.835 5.156 4.320 0.000 0.000 0.309 36 A C -0.002 177.544 177.584 -0.064 0.000 1.285 36 A CA -0.561 51.442 52.037 -0.057 0.000 0.900 36 A CB 0.505 19.472 19.000 -0.055 0.000 1.157 36 A HN 0.720 nan 8.150 nan 0.000 0.536 37 R N 0.838 121.298 120.500 -0.068 0.000 2.939 37 R HA 0.797 5.137 4.340 0.000 0.000 0.254 37 R C -0.933 175.327 176.300 -0.068 0.000 1.123 37 R CA -0.574 55.489 56.100 -0.062 0.000 1.020 37 R CB 1.585 31.856 30.300 -0.049 0.000 1.206 37 R HN 0.794 nan 8.270 nan 0.000 0.491 38 K N -1.631 118.739 120.400 -0.050 0.000 2.569 38 K HA 0.560 4.880 4.320 0.000 0.000 0.259 38 K C -1.100 175.492 176.600 -0.014 0.000 0.932 38 K CA -0.782 55.481 56.287 -0.040 0.000 0.833 38 K CB 1.975 34.449 32.500 -0.043 0.000 1.340 38 K HN 0.420 nan 8.250 nan 0.000 0.429 39 S N 0.299 116.003 115.700 0.008 0.000 2.759 39 S HA 0.324 4.794 4.470 0.000 0.000 0.310 39 S C 0.328 174.933 174.600 0.008 0.000 1.123 39 S CA -0.727 57.488 58.200 0.026 0.000 0.959 39 S CB 1.012 64.257 63.200 0.076 0.000 1.172 39 S HN 0.678 nan 8.310 nan 0.000 0.539 40 N N 1.106 119.808 118.700 0.004 0.000 2.166 40 N HA -0.022 4.718 4.740 0.000 0.000 0.186 40 N C 1.109 176.593 175.510 -0.043 0.000 1.019 40 N CA 1.391 54.434 53.050 -0.011 0.000 0.856 40 N CB -0.194 38.290 38.487 -0.005 0.000 0.993 40 N HN 0.523 nan 8.380 nan 0.000 0.426 41 K N -1.235 119.111 120.400 -0.090 0.000 2.335 41 K HA 0.124 4.444 4.320 0.000 0.000 0.195 41 K C 0.262 176.616 176.600 -0.411 0.000 1.058 41 K CA 0.355 56.487 56.287 -0.258 0.000 0.988 41 K CB 0.506 32.792 32.500 -0.357 0.000 0.880 41 K HN 0.211 nan 8.250 nan 0.000 0.513 42 H N -0.861 118.225 119.070 0.028 0.000 2.869 42 H HA 0.491 5.047 4.556 0.000 0.000 0.342 42 H C -0.972 174.293 175.328 -0.105 0.000 1.250 42 H CA -0.844 55.195 56.048 -0.016 0.000 1.217 42 H CB 1.880 31.675 29.762 0.054 0.000 1.917 42 H HN -0.320 nan 8.280 nan 0.000 0.586 43 V N 1.089 120.972 119.914 -0.052 0.000 2.733 43 V HA 0.340 4.460 4.120 0.000 0.000 0.306 43 V C -0.422 175.487 176.094 -0.307 0.000 1.084 43 V CA -0.775 61.442 62.300 -0.138 0.000 0.905 43 V CB 2.779 34.558 31.823 -0.073 0.000 1.010 43 V HN 0.654 nan 8.190 nan 0.000 0.424 44 R N 3.466 123.814 120.500 -0.254 0.000 2.621 44 R HA 0.879 5.220 4.340 0.000 0.000 0.292 44 R C -0.955 175.270 176.300 -0.126 0.000 0.969 44 R CA -0.272 55.681 56.100 -0.244 0.000 0.887 44 R CB 2.003 32.170 30.300 -0.221 0.000 1.180 44 R HN 0.876 nan 8.270 nan 0.000 0.450 45 A N 3.915 126.673 122.820 -0.102 0.000 2.343 45 A HA 0.516 4.836 4.320 0.000 0.000 0.316 45 A C -1.233 176.319 177.584 -0.054 0.000 1.104 45 A CA -0.660 51.332 52.037 -0.076 0.000 0.768 45 A CB 1.651 20.599 19.000 -0.086 0.000 1.213 45 A HN 0.775 nan 8.150 nan 0.000 0.456 46 Q N 1.381 121.155 119.800 -0.043 0.000 2.359 46 Q HA 0.467 4.807 4.340 0.000 0.000 0.274 46 Q C -1.454 174.528 176.000 -0.030 0.000 1.074 46 Q CA -0.792 54.992 55.803 -0.031 0.000 0.810 46 Q CB 2.618 31.342 28.738 -0.023 0.000 1.342 46 Q HN 0.558 nan 8.270 nan 0.000 0.427 47 L N 3.114 124.321 121.223 -0.026 0.000 2.272 47 L HA 0.435 4.775 4.340 0.000 0.000 0.284 47 L C -0.756 176.103 176.870 -0.018 0.000 1.045 47 L CA -0.339 54.487 54.840 -0.023 0.000 0.842 47 L CB 1.028 43.072 42.059 -0.024 0.000 1.224 47 L HN 0.459 nan 8.230 nan 0.000 0.430 48 V N 2.660 122.563 119.914 -0.018 0.000 2.539 48 V HA 0.530 4.650 4.120 0.000 0.000 0.292 48 V C 0.473 176.559 176.094 -0.013 0.000 1.045 48 V CA -0.385 61.905 62.300 -0.016 0.000 0.945 48 V CB 1.983 33.795 31.823 -0.019 0.000 0.993 48 V HN 0.742 nan 8.190 nan 0.000 0.464 49 T N 3.656 118.204 114.554 -0.010 0.000 2.908 49 T HA 0.611 4.961 4.350 0.000 0.000 0.290 49 T C -0.861 173.836 174.700 -0.006 0.000 1.034 49 T CA -0.503 61.592 62.100 -0.008 0.000 1.010 49 T CB 1.347 70.211 68.868 -0.006 0.000 1.068 49 T HN 0.393 nan 8.240 nan 0.000 0.481 50 L N 2.912 124.132 121.223 -0.004 0.000 2.426 50 L HA 0.684 5.024 4.340 0.000 0.000 0.271 50 L C 0.650 177.521 176.870 0.000 0.000 1.169 50 L CA 0.772 55.611 54.840 -0.001 0.000 0.836 50 L CB 0.700 42.759 42.059 0.000 0.000 1.112 50 L HN 0.829 nan 8.230 nan 0.000 0.465 51 G N 3.217 112.018 108.800 0.002 0.000 2.672 51 G HA2 0.517 4.477 3.960 0.000 0.000 0.292 51 G HA3 0.517 4.477 3.960 0.000 0.000 0.292 51 G C -2.318 172.585 174.900 0.005 0.000 1.375 51 G CA -0.720 44.382 45.100 0.003 0.000 0.890 51 G HN 0.468 nan 8.290 nan 0.000 0.476 52 P HA -0.104 nan 4.420 nan 0.000 0.216 52 P C 1.051 178.355 177.300 0.007 0.000 1.157 52 P CA 1.133 64.236 63.100 0.005 0.000 0.880 52 P CB 0.326 32.028 31.700 0.003 0.000 0.791 53 N N -1.298 117.406 118.700 0.007 0.000 2.214 53 N HA 0.278 5.019 4.740 0.000 0.000 0.214 53 N C 0.750 176.266 175.510 0.011 0.000 1.132 53 N CA 0.642 53.696 53.050 0.008 0.000 0.856 53 N CB 1.319 39.810 38.487 0.006 0.000 1.020 53 N HN 0.172 nan 8.380 nan 0.000 0.509 54 G N 0.025 108.831 108.800 0.011 0.000 2.361 54 G HA2 -0.075 3.885 3.960 0.000 0.000 0.305 54 G HA3 -0.075 3.885 3.960 0.000 0.000 0.305 54 G C -1.745 173.159 174.900 0.006 0.000 1.367 54 G CA -0.853 44.254 45.100 0.012 0.000 0.951 54 G HN -0.091 nan 8.290 nan 0.000 0.615 55 D N -0.016 120.386 120.400 0.003 0.000 2.354 55 D HA 0.417 5.057 4.640 0.000 0.000 0.238 55 D C -0.463 175.836 176.300 -0.002 0.000 1.250 55 D CA 0.535 54.534 54.000 -0.002 0.000 0.911 55 D CB 0.850 41.644 40.800 -0.009 0.000 1.163 55 D HN 0.296 nan 8.370 nan 0.000 0.456 56 D N -0.107 120.290 120.400 -0.004 0.000 2.620 56 D HA 0.183 4.823 4.640 0.000 0.000 0.252 56 D C -0.894 175.402 176.300 -0.007 0.000 1.207 56 D CA -0.349 53.649 54.000 -0.004 0.000 0.884 56 D CB 1.496 42.294 40.800 -0.003 0.000 1.262 56 D HN 0.024 nan 8.370 nan 0.000 0.552 57 T N 3.316 117.866 114.554 -0.006 0.000 2.749 57 T HA 0.148 4.498 4.350 0.000 0.000 0.295 57 T C 1.461 176.156 174.700 -0.008 0.000 0.936 57 T CA -0.382 61.713 62.100 -0.008 0.000 1.060 57 T CB 1.196 70.060 68.868 -0.007 0.000 0.904 57 T HN 0.142 nan 8.240 nan 0.000 0.500 58 L N 2.538 123.755 121.223 -0.009 0.000 2.354 58 L HA 0.504 4.844 4.340 0.000 0.000 0.212 58 L C 1.157 178.021 176.870 -0.010 0.000 1.091 58 L CA 0.735 55.570 54.840 -0.009 0.000 0.828 58 L CB -0.572 41.481 42.059 -0.010 0.000 0.973 58 L HN 0.803 nan 8.230 nan 0.000 0.461 59 A N -1.891 120.922 122.820 -0.013 0.000 2.599 59 A HA 0.820 5.140 4.320 0.000 0.000 0.290 59 A C -0.856 176.717 177.584 -0.018 0.000 1.101 59 A CA 0.210 52.238 52.037 -0.015 0.000 0.674 59 A CB 1.317 20.305 19.000 -0.021 0.000 1.277 59 A HN 0.051 nan 8.150 nan 0.000 0.419 60 S N -1.243 114.446 115.700 -0.019 0.000 2.645 60 S HA 0.885 5.355 4.470 0.000 0.000 0.268 60 S C -0.810 173.777 174.600 -0.021 0.000 1.110 60 S CA -0.102 58.085 58.200 -0.021 0.000 0.823 60 S CB 0.706 63.901 63.200 -0.008 0.000 1.091 60 S HN 2.625 nan 8.310 nan 0.000 0.466 61 A N 1.035 123.839 122.820 -0.027 0.000 2.549 61 A HA 0.828 5.148 4.320 0.000 0.000 0.297 61 A C -1.383 176.197 177.584 -0.007 0.000 1.061 61 A CA -0.518 51.503 52.037 -0.026 0.000 0.690 61 A CB 1.433 20.386 19.000 -0.079 0.000 1.287 61 A HN 1.011 nan 8.150 nan 0.000 0.402 62 H N 0.887 119.910 119.070 -0.078 0.000 2.731 62 H HA 0.475 5.031 4.556 0.000 0.000 0.368 62 H C 1.209 176.479 175.328 -0.097 0.000 1.168 62 H CA 0.281 56.274 56.048 -0.092 0.000 1.181 62 H CB 2.487 32.179 29.762 -0.116 0.000 1.743 62 H HN 0.753 nan 8.280 nan 0.000 0.547 63 S N 1.491 117.155 115.700 -0.061 0.000 2.453 63 S HA -0.174 4.296 4.470 0.000 0.000 0.231 63 S C 1.998 176.694 174.600 0.160 0.000 1.005 63 S CA 1.103 59.332 58.200 0.048 0.000 0.949 63 S CB -0.303 62.969 63.200 0.120 0.000 0.774 63 S HN 0.617 nan 8.310 nan 0.000 0.510 64 S N 3.810 119.645 115.700 0.225 0.000 2.344 64 S HA -0.213 4.257 4.470 0.000 0.000 0.217 64 S C 1.575 176.217 174.600 0.070 0.000 1.033 64 S CA 1.226 59.452 58.200 0.043 0.000 1.017 64 S CB -1.277 61.765 63.200 -0.264 0.000 0.941 64 S HN 0.758 nan 8.310 nan 0.000 0.430 65 D N 1.348 121.779 120.400 0.051 0.000 2.400 65 D HA -0.042 4.598 4.640 0.000 0.000 0.242 65 D C 1.582 177.979 176.300 0.163 0.000 1.077 65 D CA 0.166 54.224 54.000 0.095 0.000 0.943 65 D CB -0.198 40.656 40.800 0.089 0.000 0.882 65 D HN 0.362 nan 8.370 nan 0.000 0.529 66 L N 1.321 122.602 121.223 0.097 0.000 2.095 66 L HA 0.048 4.388 4.340 0.000 0.000 0.204 66 L C 2.526 179.525 176.870 0.216 0.000 1.080 66 L CA 1.367 56.223 54.840 0.027 0.000 0.759 66 L CB -0.807 41.133 42.059 -0.198 0.000 0.914 66 L HN 0.084 nan 8.230 nan 0.000 0.439 67 A N -0.671 122.298 122.820 0.248 0.000 1.948 67 A HA -0.320 4.000 4.320 0.000 0.000 0.220 67 A C 2.218 179.942 177.584 0.233 0.000 1.177 67 A CA 1.835 54.041 52.037 0.281 0.000 0.636 67 A CB -0.868 18.253 19.000 0.202 0.000 0.815 67 A HN 0.628 nan 8.150 nan 0.000 0.449 68 E N -1.774 118.547 120.200 0.202 0.000 2.444 68 E HA -0.232 4.119 4.350 0.000 0.000 0.204 68 E C 0.278 176.786 176.600 -0.153 0.000 1.049 68 E CA 1.267 57.684 56.400 0.029 0.000 0.872 68 E CB -0.151 29.552 29.700 0.006 0.000 0.791 68 E HN 0.812 nan 8.360 nan 0.000 0.548 69 Y N -1.322 119.023 120.300 0.074 0.000 2.588 69 Y HA 0.365 4.915 4.550 0.000 0.000 0.247 69 Y C 0.651 176.630 175.900 0.132 0.000 1.157 69 Y CA 0.053 58.199 58.100 0.076 0.000 1.215 69 Y CB 1.678 40.162 38.460 0.039 0.000 1.245 69 Y HN 0.074 nan 8.280 nan 0.000 0.534 70 G N 0.224 109.204 108.800 0.300 0.000 2.953 70 G HA2 -0.182 3.778 3.960 0.000 0.000 0.203 70 G HA3 -0.182 3.778 3.960 0.000 0.000 0.203 70 G C -0.959 174.218 174.900 0.461 0.000 1.094 70 G CA -0.691 44.608 45.100 0.332 0.000 1.016 70 G HN 0.253 nan 8.290 nan 0.000 0.535 71 W N 2.013 123.384 121.300 0.118 0.000 2.756 71 W HA 0.571 5.231 4.660 0.000 0.000 0.333 71 W C -0.015 176.513 176.519 0.015 0.000 1.025 71 W CA -0.657 56.684 57.345 -0.007 0.000 1.246 71 W CB 1.727 31.142 29.460 -0.076 0.000 1.358 71 W HN 0.369 nan 8.180 nan 0.000 0.444 72 E N 3.555 123.587 120.200 -0.280 0.000 2.538 72 E HA 0.282 4.632 4.350 0.000 0.000 0.207 72 E C 0.303 176.348 176.600 -0.925 0.000 1.002 72 E CA 0.112 56.329 56.400 -0.304 0.000 0.952 72 E CB 0.625 30.362 29.700 0.061 0.000 1.031 72 E HN 0.325 nan 8.360 nan 0.000 0.476 73 A N 1.618 123.482 122.820 -1.594 0.000 2.246 73 A HA 0.551 4.871 4.320 0.000 0.000 0.291 73 A C -2.370 174.791 177.584 -0.706 0.000 1.103 73 A CA -1.261 49.770 52.037 -1.676 0.000 0.844 73 A CB 0.066 17.991 19.000 -1.792 0.000 1.136 73 A HN 0.058 nan 8.150 nan 0.000 0.500 74 P HA 0.169 nan 4.420 nan 0.000 0.271 74 P C 0.261 177.607 177.300 0.075 0.000 1.244 74 P CA 0.441 63.404 63.100 -0.228 0.000 0.793 74 P CB 0.362 31.908 31.700 -0.257 0.000 0.984 75 T N -3.786 110.808 114.554 0.066 0.000 3.380 75 T HA 0.455 4.805 4.350 0.000 0.000 0.289 75 T C 0.724 175.463 174.700 0.065 0.000 1.012 75 T CA -0.292 61.901 62.100 0.155 0.000 0.944 75 T CB -0.672 68.361 68.868 0.275 0.000 1.172 75 T HN 0.455 nan 8.240 nan 0.000 0.502 76 G N 1.618 110.444 108.800 0.043 0.000 4.238 76 G HA2 0.376 4.336 3.960 0.000 0.000 0.292 76 G HA3 0.376 4.336 3.960 0.000 0.000 0.292 76 G C -0.214 174.727 174.900 0.068 0.000 1.036 76 G CA -0.775 44.340 45.100 0.025 0.000 0.812 76 G HN 0.601 nan 8.290 nan 0.000 0.489 77 N N -1.267 117.501 118.700 0.113 0.000 2.815 77 N HA 0.481 5.221 4.740 0.000 0.000 0.315 77 N C 1.390 176.984 175.510 0.140 0.000 1.320 77 N CA -1.033 52.105 53.050 0.148 0.000 0.846 77 N CB 0.704 39.308 38.487 0.195 0.000 1.344 77 N HN -0.264 nan 8.380 nan 0.000 0.593 78 M N -0.839 118.860 119.600 0.165 0.000 2.065 78 M HA -0.018 4.462 4.480 0.000 0.000 0.259 78 M C -0.874 175.482 176.300 0.095 0.000 1.069 78 M CA 1.820 57.187 55.300 0.112 0.000 1.110 78 M CB -2.286 30.367 32.600 0.089 0.000 1.328 78 M HN 0.463 nan 8.290 nan 0.000 0.405 79 P HA -0.105 nan 4.420 nan 0.000 0.216 79 P C 1.908 179.314 177.300 0.177 0.000 1.150 79 P CA 1.528 64.673 63.100 0.075 0.000 0.837 79 P CB -0.077 31.763 31.700 0.233 0.000 0.786 80 S N -0.769 115.015 115.700 0.140 0.000 2.351 80 S HA -0.214 4.256 4.470 0.000 0.000 0.220 80 S C 2.004 176.591 174.600 -0.022 0.000 1.035 80 S CA 1.639 59.831 58.200 -0.015 0.000 1.031 80 S CB -1.170 62.094 63.200 0.107 0.000 0.928 80 S HN 0.069 nan 8.310 nan 0.000 0.433 81 A N 0.294 123.143 122.820 0.049 0.000 1.883 81 A HA -0.124 4.196 4.320 0.000 0.000 0.217 81 A C 2.051 179.674 177.584 0.064 0.000 1.186 81 A CA 1.981 54.039 52.037 0.035 0.000 0.624 81 A CB -1.440 17.589 19.000 0.049 0.000 0.822 81 A HN 0.799 nan 8.150 nan 0.000 0.444 82 Y N 0.587 120.909 120.300 0.038 0.000 2.070 82 Y HA -0.241 4.309 4.550 0.000 0.000 0.280 82 Y C 2.063 177.990 175.900 0.046 0.000 1.148 82 Y CA 2.186 60.344 58.100 0.098 0.000 1.125 82 Y CB -0.408 38.189 38.460 0.229 0.000 0.975 82 Y HN 0.222 nan 8.280 nan 0.000 0.492 83 L N -0.534 120.865 121.223 0.294 0.000 2.081 83 L HA -0.292 4.048 4.340 0.000 0.000 0.212 83 L C 2.341 179.099 176.870 -0.188 0.000 1.080 83 L CA 1.884 56.722 54.840 -0.004 0.000 0.754 83 L CB -1.072 40.847 42.059 -0.234 0.000 0.893 83 L HN 0.300 nan 8.230 nan 0.000 0.433 84 T N -0.330 114.121 114.554 -0.172 0.000 2.746 84 T HA -0.127 4.223 4.350 0.000 0.000 0.267 84 T C 1.890 176.485 174.700 -0.175 0.000 1.039 84 T CA 1.369 63.364 62.100 -0.175 0.000 1.142 84 T CB -0.592 68.191 68.868 -0.142 0.000 0.866 84 T HN 0.577 nan 8.240 nan 0.000 0.444 85 G N 1.494 110.183 108.800 -0.185 0.000 2.418 85 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 85 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 85 G C 1.530 176.288 174.900 -0.236 0.000 1.158 85 G CA 0.836 45.816 45.100 -0.199 0.000 0.771 85 G HN 0.420 nan 8.290 nan 0.000 0.545 86 L N 0.114 121.144 121.223 -0.322 0.000 2.046 86 L HA 0.068 4.408 4.340 0.000 0.000 0.208 86 L C 2.500 179.248 176.870 -0.204 0.000 1.077 86 L CA 1.537 56.207 54.840 -0.282 0.000 0.747 86 L CB -0.590 41.292 42.059 -0.294 0.000 0.896 86 L HN 0.190 nan 8.230 nan 0.000 0.432 87 L N 0.019 121.110 121.223 -0.219 0.000 2.017 87 L HA -0.079 4.261 4.340 0.000 0.000 0.208 87 L C 2.521 179.298 176.870 -0.154 0.000 1.073 87 L CA 2.180 56.886 54.840 -0.222 0.000 0.745 87 L CB -1.273 40.621 42.059 -0.276 0.000 0.894 87 L HN 0.293 nan 8.230 nan 0.000 0.432 88 A N -0.626 122.113 122.820 -0.136 0.000 1.902 88 A HA -0.053 4.267 4.320 0.000 0.000 0.217 88 A C 2.337 179.868 177.584 -0.089 0.000 1.181 88 A CA 1.553 53.532 52.037 -0.096 0.000 0.623 88 A CB -1.584 17.362 19.000 -0.090 0.000 0.818 88 A HN 0.539 nan 8.150 nan 0.000 0.443 89 G N 0.089 108.824 108.800 -0.109 0.000 2.459 89 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 89 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 89 G C 1.561 176.415 174.900 -0.078 0.000 1.183 89 G CA 1.110 46.153 45.100 -0.095 0.000 0.776 89 G HN 0.433 nan 8.290 nan 0.000 0.552 90 L N -0.125 121.045 121.223 -0.087 0.000 2.021 90 L HA -0.178 4.162 4.340 0.000 0.000 0.215 90 L C 3.179 180.021 176.870 -0.047 0.000 1.074 90 L CA 1.657 56.457 54.840 -0.066 0.000 0.760 90 L CB -0.434 41.579 42.059 -0.077 0.000 0.889 90 L HN 0.174 nan 8.230 nan 0.000 0.433 91 R N -0.273 120.198 120.500 -0.049 0.000 2.120 91 R HA -0.127 4.213 4.340 0.000 0.000 0.234 91 R C 2.425 178.709 176.300 -0.027 0.000 1.123 91 R CA 1.100 57.182 56.100 -0.030 0.000 0.975 91 R CB -0.488 29.795 30.300 -0.027 0.000 0.866 91 R HN 0.404 nan 8.270 nan 0.000 0.446 92 A N 1.191 123.989 122.820 -0.036 0.000 1.858 92 A HA -0.201 4.119 4.320 0.000 0.000 0.216 92 A C 2.046 179.616 177.584 -0.025 0.000 1.190 92 A CA 1.150 53.169 52.037 -0.031 0.000 0.617 92 A CB -0.355 18.622 19.000 -0.038 0.000 0.827 92 A HN 0.203 nan 8.150 nan 0.000 0.443 93 Q N -0.549 119.235 119.800 -0.027 0.000 2.135 93 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 93 Q C 1.956 177.948 176.000 -0.015 0.000 0.981 93 Q CA 1.390 57.181 55.803 -0.021 0.000 0.856 93 Q CB -0.360 28.364 28.738 -0.024 0.000 0.902 93 Q HN 0.636 nan 8.270 nan 0.000 0.425 94 E N 0.639 120.830 120.200 -0.014 0.000 2.038 94 E HA -0.131 4.219 4.350 0.000 0.000 0.195 94 E C 1.669 178.266 176.600 -0.006 0.000 1.000 94 E CA 1.307 57.703 56.400 -0.008 0.000 0.803 94 E CB -0.212 29.485 29.700 -0.004 0.000 0.750 94 E HN 0.317 nan 8.360 nan 0.000 0.448 95 A N -0.479 122.336 122.820 -0.008 0.000 2.239 95 A HA 0.182 4.502 4.320 0.000 0.000 0.209 95 A C 1.560 179.140 177.584 -0.007 0.000 1.171 95 A CA 1.333 53.366 52.037 -0.007 0.000 0.768 95 A CB -0.410 18.586 19.000 -0.008 0.000 0.790 95 A HN 0.342 nan 8.150 nan 0.000 0.478 96 G N -2.037 106.758 108.800 -0.008 0.000 2.157 96 G HA2 -0.193 3.767 3.960 0.000 0.000 0.239 96 G HA3 -0.193 3.767 3.960 0.000 0.000 0.239 96 G C 0.154 175.049 174.900 -0.009 0.000 0.982 96 G CA 0.041 45.137 45.100 -0.008 0.000 0.650 96 G HN 0.751 nan 8.290 nan 0.000 0.527 97 V N 0.767 120.674 119.914 -0.012 0.000 2.555 97 V HA 0.374 4.494 4.120 0.000 0.000 0.286 97 V C 1.139 177.224 176.094 -0.014 0.000 1.044 97 V CA 0.791 63.083 62.300 -0.013 0.000 1.026 97 V CB 1.426 33.240 31.823 -0.016 0.000 0.981 97 V HN 0.458 nan 8.190 nan 0.000 0.480 98 E N 2.792 122.985 120.200 -0.012 0.000 2.541 98 E HA 0.165 4.515 4.350 0.000 0.000 0.219 98 E C 0.156 176.750 176.600 -0.011 0.000 0.922 98 E CA 0.034 56.427 56.400 -0.012 0.000 1.095 98 E CB 0.954 30.648 29.700 -0.009 0.000 1.112 98 E HN 0.930 nan 8.360 nan 0.000 0.516 99 E N 0.138 120.333 120.200 -0.009 0.000 2.412 99 E HA 0.766 5.116 4.350 0.000 0.000 0.279 99 E C -1.260 175.338 176.600 -0.005 0.000 0.984 99 E CA -1.104 55.293 56.400 -0.005 0.000 0.788 99 E CB 2.205 31.905 29.700 0.000 0.000 1.277 99 E HN -0.007 nan 8.360 nan 0.000 0.455 100 A N 0.824 123.644 122.820 -0.000 0.000 2.557 100 A HA 0.684 5.004 4.320 0.000 0.000 0.292 100 A C -1.634 175.957 177.584 0.011 0.000 1.139 100 A CA -0.666 51.371 52.037 0.001 0.000 0.665 100 A CB 1.818 20.814 19.000 -0.008 0.000 1.285 100 A HN 0.355 nan 8.150 nan 0.000 0.433 101 V N 0.865 120.785 119.914 0.011 0.000 2.531 101 V HA 0.426 4.546 4.120 0.000 0.000 0.301 101 V C -0.667 175.441 176.094 0.022 0.000 1.034 101 V CA -0.498 61.814 62.300 0.020 0.000 0.865 101 V CB 1.493 33.325 31.823 0.015 0.000 0.995 101 V HN 0.904 nan 8.190 nan 0.000 0.424 102 L N 4.633 125.881 121.223 0.042 0.000 2.477 102 L HA 0.328 4.668 4.340 0.000 0.000 0.272 102 L C 0.067 176.959 176.870 0.036 0.000 1.157 102 L CA 0.869 55.739 54.840 0.051 0.000 0.889 102 L CB 0.334 42.457 42.059 0.106 0.000 1.158 102 L HN 0.722 nan 8.230 nan 0.000 0.473 103 D N 5.726 126.132 120.400 0.011 0.000 2.462 103 D HA 0.116 4.757 4.640 0.000 0.000 0.249 103 D C 0.771 177.057 176.300 -0.023 0.000 1.117 103 D CA -0.351 53.644 54.000 -0.007 0.000 0.900 103 D CB 0.592 41.379 40.800 -0.022 0.000 1.039 103 D HN 0.675 nan 8.370 nan 0.000 0.516 104 I N 0.787 121.341 120.570 -0.026 0.000 3.749 104 I HA 0.312 4.482 4.170 0.000 0.000 0.314 104 I C 1.147 177.227 176.117 -0.061 0.000 1.278 104 I CA -0.161 61.102 61.300 -0.062 0.000 1.158 104 I CB -0.310 37.627 38.000 -0.106 0.000 1.018 104 I HN 0.366 nan 8.210 nan 0.000 0.435 105 G N 2.947 111.717 108.800 -0.049 0.000 2.672 105 G HA2 -0.349 3.611 3.960 0.000 0.000 0.324 105 G HA3 -0.349 3.611 3.960 0.000 0.000 0.324 105 G C 0.407 175.279 174.900 -0.046 0.000 1.286 105 G CA 0.713 45.781 45.100 -0.053 0.000 1.004 105 G HN 0.445 nan 8.290 nan 0.000 0.548 106 L N 1.521 122.718 121.223 -0.043 0.000 2.688 106 L HA 0.258 4.599 4.340 0.000 0.000 0.234 106 L C 0.778 177.623 176.870 -0.042 0.000 1.192 106 L CA -0.233 54.587 54.840 -0.034 0.000 0.984 106 L CB -0.718 41.327 42.059 -0.023 0.000 1.232 106 L HN 0.291 nan 8.230 nan 0.000 0.465 107 N N -0.890 117.772 118.700 -0.062 0.000 2.476 107 N HA 0.252 4.992 4.740 0.000 0.000 0.275 107 N C -0.256 175.199 175.510 -0.093 0.000 1.190 107 N CA -0.182 52.818 53.050 -0.084 0.000 0.977 107 N CB 1.065 39.482 38.487 -0.117 0.000 1.200 107 N HN -0.084 nan 8.380 nan 0.000 0.515 108 S N 1.030 116.670 115.700 -0.101 0.000 2.554 108 S HA 0.292 4.763 4.470 0.000 0.000 0.278 108 S C -2.109 172.401 174.600 -0.150 0.000 1.242 108 S CA -0.967 57.181 58.200 -0.085 0.000 1.051 108 S CB 1.204 64.373 63.200 -0.052 0.000 0.986 108 S HN 0.436 nan 8.310 nan 0.000 0.502 109 P HA 0.099 nan 4.420 nan 0.000 0.269 109 P C -0.425 176.967 177.300 0.153 0.000 1.601 109 P CA -0.074 63.024 63.100 -0.004 0.000 0.831 109 P CB -0.960 30.869 31.700 0.214 0.000 1.688 110 T N 2.099 116.654 114.554 0.001 0.000 2.908 110 T HA 0.090 4.440 4.350 0.000 0.000 0.301 110 T C -2.244 172.605 174.700 0.250 0.000 1.019 110 T CA -0.797 61.355 62.100 0.085 0.000 1.152 110 T CB -0.385 68.486 68.868 0.004 0.000 0.966 110 T HN 0.057 nan 8.240 nan 0.000 0.540 111 P HA 0.234 nan 4.420 nan 0.000 0.267 111 P C 1.015 178.430 177.300 0.193 0.000 1.205 111 P CA 0.646 63.887 63.100 0.235 0.000 0.765 111 P CB 0.331 32.092 31.700 0.102 0.000 0.828 112 G N 1.730 110.678 108.800 0.247 0.000 2.148 112 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 112 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 112 G C 0.534 175.506 174.900 0.120 0.000 0.981 112 G CA 0.170 45.361 45.100 0.150 0.000 0.670 112 G HN 0.542 nan 8.290 nan 0.000 0.528 113 S N -0.740 115.050 115.700 0.149 0.000 2.633 113 S HA 0.389 4.859 4.470 0.000 0.000 0.257 113 S C 1.609 176.214 174.600 0.009 0.000 1.265 113 S CA 0.342 58.541 58.200 -0.001 0.000 0.980 113 S CB 0.894 64.008 63.200 -0.144 0.000 1.017 113 S HN 0.399 nan 8.310 nan 0.000 0.577 114 K N 0.616 120.991 120.400 -0.042 0.000 2.116 114 K HA -0.052 4.268 4.320 0.000 0.000 0.203 114 K C 2.038 178.620 176.600 -0.030 0.000 1.052 114 K CA 1.135 57.416 56.287 -0.011 0.000 0.952 114 K CB -0.503 31.988 32.500 -0.016 0.000 0.729 114 K HN 0.530 nan 8.250 nan 0.000 0.446 115 V N -1.211 118.621 119.914 -0.137 0.000 2.594 115 V HA -0.171 3.949 4.120 0.000 0.000 0.253 115 V C 1.731 177.806 176.094 -0.033 0.000 1.069 115 V CA 1.437 63.647 62.300 -0.151 0.000 1.082 115 V CB -0.848 30.809 31.823 -0.277 0.000 0.680 115 V HN 0.176 nan 8.190 nan 0.000 0.469 116 F N 0.559 120.516 119.950 0.012 0.000 2.416 116 F HA 0.317 4.844 4.527 0.000 0.000 0.296 116 F C 2.654 178.479 175.800 0.042 0.000 1.099 116 F CA 0.482 58.496 58.000 0.024 0.000 1.427 116 F CB -0.106 38.912 39.000 0.030 0.000 1.079 116 F HN 0.273 nan 8.300 nan 0.000 0.536 117 A N 0.856 123.814 122.820 0.231 0.000 1.897 117 A HA -0.101 4.219 4.320 0.000 0.000 0.215 117 A C 2.038 179.701 177.584 0.132 0.000 1.181 117 A CA 1.072 53.245 52.037 0.227 0.000 0.620 117 A CB -0.907 18.215 19.000 0.204 0.000 0.821 117 A HN 0.343 nan 8.150 nan 0.000 0.443 118 I N -0.295 120.309 120.570 0.057 0.000 2.335 118 I HA -0.333 3.837 4.170 0.000 0.000 0.251 118 I C 2.782 178.866 176.117 -0.056 0.000 1.129 118 I CA 1.872 63.152 61.300 -0.033 0.000 1.402 118 I CB -0.345 37.632 38.000 -0.038 0.000 1.069 118 I HN 0.561 nan 8.210 nan 0.000 0.424 119 Q N 1.169 120.985 119.800 0.026 0.000 2.016 119 Q HA -0.272 4.068 4.340 0.000 0.000 0.200 119 Q C 2.204 178.172 176.000 -0.054 0.000 0.978 119 Q CA 1.836 57.649 55.803 0.016 0.000 0.833 119 Q CB -0.079 28.731 28.738 0.120 0.000 0.895 119 Q HN 0.496 nan 8.270 nan 0.000 0.427 120 E N -0.796 119.402 120.200 -0.004 0.000 2.118 120 E HA -0.180 4.170 4.350 0.000 0.000 0.195 120 E C 1.804 178.316 176.600 -0.148 0.000 0.992 120 E CA 1.219 57.609 56.400 -0.017 0.000 0.804 120 E CB -0.319 29.486 29.700 0.176 0.000 0.741 120 E HN 0.528 nan 8.360 nan 0.000 0.458 121 G N 0.675 109.222 108.800 -0.421 0.000 2.421 121 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 121 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 121 G C 1.673 176.320 174.900 -0.422 0.000 1.171 121 G CA 0.902 45.453 45.100 -0.915 0.000 0.775 121 G HN 0.413 nan 8.290 nan 0.000 0.543 122 A N 0.460 123.118 122.820 -0.270 0.000 2.019 122 A HA 0.083 4.403 4.320 0.000 0.000 0.219 122 A C 2.369 179.867 177.584 -0.143 0.000 1.164 122 A CA 1.148 53.080 52.037 -0.175 0.000 0.644 122 A CB -0.286 18.641 19.000 -0.121 0.000 0.805 122 A HN 0.411 nan 8.150 nan 0.000 0.449 123 I N -0.526 119.951 120.570 -0.156 0.000 2.406 123 I HA -0.152 4.018 4.170 0.000 0.000 0.249 123 I C 1.534 177.577 176.117 -0.124 0.000 1.122 123 I CA 1.094 62.304 61.300 -0.150 0.000 1.431 123 I CB -0.397 37.459 38.000 -0.239 0.000 1.087 123 I HN 0.206 nan 8.210 nan 0.000 0.424 124 D N 1.407 121.735 120.400 -0.119 0.000 2.219 124 D HA -0.092 4.548 4.640 0.000 0.000 0.205 124 D C 2.109 178.371 176.300 -0.063 0.000 0.970 124 D CA 1.128 55.087 54.000 -0.067 0.000 0.851 124 D CB 0.011 40.818 40.800 0.012 0.000 0.943 124 D HN 0.289 nan 8.370 nan 0.000 0.488 125 A N -0.105 122.659 122.820 -0.094 0.000 2.248 125 A HA 0.246 4.566 4.320 0.000 0.000 0.210 125 A C 1.833 179.381 177.584 -0.060 0.000 1.174 125 A CA 1.458 53.447 52.037 -0.080 0.000 0.750 125 A CB -0.313 18.623 19.000 -0.105 0.000 0.780 125 A HN 0.299 nan 8.150 nan 0.000 0.478 126 G N -2.621 106.144 108.800 -0.058 0.000 2.179 126 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 126 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 126 G C -0.058 174.817 174.900 -0.041 0.000 0.990 126 G CA 0.079 45.153 45.100 -0.044 0.000 0.646 126 G HN 0.418 nan 8.290 nan 0.000 0.517 127 L N 2.069 123.261 121.223 -0.051 0.000 2.380 127 L HA 0.481 4.821 4.340 0.000 0.000 0.273 127 L C -0.209 176.640 176.870 -0.034 0.000 1.138 127 L CA -0.430 54.386 54.840 -0.041 0.000 0.832 127 L CB 0.911 42.941 42.059 -0.049 0.000 1.124 127 L HN 0.080 nan 8.230 nan 0.000 0.454 128 D N 5.715 126.106 120.400 -0.015 0.000 2.380 128 D HA 0.346 4.986 4.640 0.000 0.000 0.230 128 D C -0.357 175.954 176.300 0.020 0.000 1.154 128 D CA 0.342 54.345 54.000 0.006 0.000 0.859 128 D CB 0.617 41.423 40.800 0.010 0.000 1.045 128 D HN 0.280 nan 8.370 nan 0.000 0.495 129 I N 3.401 123.997 120.570 0.043 0.000 2.478 129 I HA 0.211 4.381 4.170 0.000 0.000 0.287 129 I C -2.374 173.844 176.117 0.169 0.000 1.042 129 I CA -2.294 59.046 61.300 0.066 0.000 1.067 129 I CB 2.506 40.522 38.000 0.028 0.000 1.233 129 I HN -0.107 nan 8.210 nan 0.000 0.431 130 P HA 0.040 nan 4.420 nan 0.000 0.262 130 P C -0.973 176.389 177.300 0.103 0.000 1.199 130 P CA 0.645 63.785 63.100 0.067 0.000 0.763 130 P CB 0.161 31.871 31.700 0.018 0.000 0.790 131 H N 1.537 120.581 119.070 -0.043 0.000 3.015 131 H HA 0.551 5.107 4.556 0.000 0.000 0.282 131 H C -1.413 173.859 175.328 -0.094 0.000 1.508 131 H CA -0.878 55.126 56.048 -0.073 0.000 1.209 131 H CB 1.371 31.091 29.762 -0.069 0.000 1.869 131 H HN 0.185 nan 8.280 nan 0.000 0.591 132 N N 0.469 119.101 118.700 -0.114 0.000 2.571 132 N HA 0.081 4.821 4.740 0.000 0.000 0.286 132 N C -0.349 175.128 175.510 -0.056 0.000 1.138 132 N CA -0.254 52.701 53.050 -0.159 0.000 0.859 132 N CB 1.593 39.979 38.487 -0.168 0.000 1.414 132 N HN 0.525 nan 8.380 nan 0.000 0.529 133 D N 1.140 121.550 120.400 0.016 0.000 2.133 133 D HA -0.211 4.429 4.640 0.000 0.000 0.195 133 D C 0.391 176.675 176.300 -0.025 0.000 0.997 133 D CA 1.631 55.651 54.000 0.033 0.000 0.840 133 D CB 0.049 40.870 40.800 0.035 0.000 0.947 133 D HN 0.759 nan 8.370 nan 0.000 0.452 134 D N -0.252 120.120 120.400 -0.046 0.000 2.395 134 D HA -0.013 4.627 4.640 0.000 0.000 0.250 134 D C 0.918 177.178 176.300 -0.068 0.000 1.203 134 D CA 0.005 53.979 54.000 -0.043 0.000 0.872 134 D CB 0.306 41.085 40.800 -0.035 0.000 0.941 134 D HN 0.031 nan 8.370 nan 0.000 0.504 135 V N -0.465 119.376 119.914 -0.121 0.000 3.451 135 V HA 0.210 4.330 4.120 0.000 0.000 0.288 135 V C 0.100 176.094 176.094 -0.168 0.000 1.502 135 V CA -0.226 61.956 62.300 -0.196 0.000 1.026 135 V CB 0.236 31.801 31.823 -0.430 0.000 0.840 135 V HN 0.251 nan 8.190 nan 0.000 0.437 136 L N 1.551 122.720 121.223 -0.091 0.000 2.312 136 L HA 0.681 5.021 4.340 0.000 0.000 0.281 136 L C 0.797 177.706 176.870 0.064 0.000 1.070 136 L CA -0.158 54.693 54.840 0.019 0.000 0.805 136 L CB 1.204 43.283 42.059 0.034 0.000 1.174 136 L HN 0.204 nan 8.230 nan 0.000 0.434 137 A N 2.646 125.526 122.820 0.099 0.000 2.492 137 A HA 0.094 4.414 4.320 0.000 0.000 0.236 137 A C 0.028 177.665 177.584 0.089 0.000 1.078 137 A CA -0.433 51.644 52.037 0.066 0.000 0.773 137 A CB 0.011 19.030 19.000 0.032 0.000 1.023 137 A HN 0.827 nan 8.150 nan 0.000 0.504 138 D N 0.472 120.915 120.400 0.072 0.000 2.372 138 D HA -0.096 4.544 4.640 0.000 0.000 0.243 138 D C 1.174 177.592 176.300 0.197 0.000 1.121 138 D CA -0.554 53.517 54.000 0.119 0.000 0.898 138 D CB 0.395 41.246 40.800 0.085 0.000 1.202 138 D HN 0.811 nan 8.370 nan 0.000 0.428 139 W N 1.319 122.599 121.300 -0.033 0.000 2.269 139 W HA -0.383 4.277 4.660 0.000 0.000 0.336 139 W C 1.888 178.350 176.519 -0.095 0.000 1.333 139 W CA 1.243 58.553 57.345 -0.058 0.000 1.299 139 W CB 0.021 29.466 29.460 -0.025 0.000 1.126 139 W HN 0.392 nan 8.180 nan 0.000 0.474 140 Q N -0.120 119.662 119.800 -0.030 0.000 2.133 140 Q HA -0.280 4.060 4.340 0.000 0.000 0.208 140 Q C 2.054 177.945 176.000 -0.183 0.000 0.991 140 Q CA 2.160 57.853 55.803 -0.182 0.000 0.867 140 Q CB -0.994 27.716 28.738 -0.046 0.000 0.911 140 Q HN 0.510 nan 8.270 nan 0.000 0.417 141 R N -0.081 120.367 120.500 -0.088 0.000 2.081 141 R HA -0.114 4.226 4.340 0.000 0.000 0.235 141 R C 2.144 178.362 176.300 -0.137 0.000 1.131 141 R CA 1.788 57.849 56.100 -0.064 0.000 0.960 141 R CB -0.131 30.073 30.300 -0.161 0.000 0.856 141 R HN 0.240 nan 8.270 nan 0.000 0.436 142 T N 0.693 115.102 114.554 -0.243 0.000 2.665 142 T HA -0.165 4.185 4.350 0.000 0.000 0.268 142 T C 1.788 175.961 174.700 -0.878 0.000 1.035 142 T CA 1.600 63.463 62.100 -0.395 0.000 1.151 142 T CB -0.225 68.448 68.868 -0.326 0.000 0.862 142 T HN 0.372 nan 8.240 nan 0.000 0.438 143 R N 0.319 120.131 120.500 -1.147 0.000 2.105 143 R HA -0.004 4.336 4.340 0.000 0.000 0.239 143 R C 1.988 177.933 176.300 -0.592 0.000 1.135 143 R CA 1.217 56.517 56.100 -1.334 0.000 0.967 143 R CB -0.215 29.593 30.300 -0.820 0.000 0.861 143 R HN 0.577 nan 8.270 nan 0.000 0.442 144 G N -1.844 106.795 108.800 -0.268 0.000 2.198 144 G HA2 -0.178 3.782 3.960 0.000 0.000 0.156 144 G HA3 -0.178 3.782 3.960 0.000 0.000 0.156 144 G C 0.783 175.596 174.900 -0.145 0.000 1.012 144 G CA 0.174 45.205 45.100 -0.116 0.000 0.692 144 G HN 0.389 nan 8.290 nan 0.000 0.492 145 A N 1.321 124.105 122.820 -0.060 0.000 1.873 145 A HA -0.133 4.187 4.320 0.000 0.000 0.218 145 A C 2.162 179.732 177.584 -0.023 0.000 1.193 145 A CA 2.600 54.616 52.037 -0.036 0.000 0.629 145 A CB -1.048 17.940 19.000 -0.020 0.000 0.826 145 A HN 1.352 nan 8.150 nan 0.000 0.447 146 H N -0.780 118.264 119.070 -0.043 0.000 2.431 146 H HA -0.128 4.428 4.556 0.000 0.000 0.297 146 H C 1.932 177.269 175.328 0.014 0.000 1.115 146 H CA 1.691 57.724 56.048 -0.023 0.000 1.277 146 H CB -0.873 28.865 29.762 -0.040 0.000 1.372 146 H HN 0.522 nan 8.280 nan 0.000 0.516 147 I N 0.623 120.829 120.570 -0.607 0.000 2.876 147 I HA -0.005 4.166 4.170 0.000 0.000 0.264 147 I C 2.507 178.545 176.117 -0.132 0.000 1.204 147 I CA 0.757 61.869 61.300 -0.313 0.000 1.485 147 I CB -0.329 37.453 38.000 -0.363 0.000 1.103 147 I HN 0.307 nan 8.210 nan 0.000 0.446 148 A N 0.848 123.591 122.820 -0.127 0.000 1.841 148 A HA -0.217 4.103 4.320 0.000 0.000 0.214 148 A C 2.089 179.644 177.584 -0.049 0.000 1.195 148 A CA 1.660 53.647 52.037 -0.084 0.000 0.611 148 A CB -0.675 18.289 19.000 -0.060 0.000 0.835 148 A HN 0.494 nan 8.150 nan 0.000 0.443 149 E N -1.564 118.629 120.200 -0.011 0.000 2.160 149 E HA -0.224 4.126 4.350 0.000 0.000 0.195 149 E C 1.837 178.482 176.600 0.075 0.000 0.991 149 E CA 1.354 57.767 56.400 0.021 0.000 0.810 149 E CB -0.297 29.424 29.700 0.035 0.000 0.742 149 E HN 0.739 nan 8.360 nan 0.000 0.466 150 Y N 2.138 122.389 120.300 -0.081 0.000 2.242 150 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 150 Y C 1.912 177.756 175.900 -0.094 0.000 1.137 150 Y CA 1.330 59.385 58.100 -0.076 0.000 1.181 150 Y CB -0.188 38.221 38.460 -0.083 0.000 0.989 150 Y HN -0.015 nan 8.280 nan 0.000 0.527 151 D N -0.286 120.020 120.400 -0.157 0.000 2.269 151 D HA -0.170 4.470 4.640 0.000 0.000 0.208 151 D C 1.786 177.984 176.300 -0.170 0.000 0.963 151 D CA 0.950 54.793 54.000 -0.261 0.000 0.864 151 D CB 0.120 40.769 40.800 -0.252 0.000 0.936 151 D HN 0.443 nan 8.370 nan 0.000 0.505 152 E N 0.910 121.053 120.200 -0.095 0.000 2.085 152 E HA -0.167 4.183 4.350 0.000 0.000 0.194 152 E C 0.960 177.523 176.600 -0.063 0.000 0.994 152 E CA 1.109 57.471 56.400 -0.063 0.000 0.801 152 E CB -0.269 29.415 29.700 -0.027 0.000 0.743 152 E HN 0.319 nan 8.360 nan 0.000 0.453 153 Q N 0.637 120.404 119.800 -0.056 0.000 2.800 153 Q HA 0.053 4.393 4.340 0.000 0.000 0.261 153 Q C -0.016 175.918 176.000 -0.111 0.000 1.093 153 Q CA -0.614 55.159 55.803 -0.049 0.000 0.943 153 Q CB -0.147 28.596 28.738 0.009 0.000 1.591 153 Q HN 0.213 nan 8.270 nan 0.000 0.429 154 L N 0.850 122.006 121.223 -0.112 0.000 2.264 154 L HA -0.156 4.184 4.340 0.000 0.000 0.187 154 L C 1.253 178.063 176.870 -0.100 0.000 1.080 154 L CA 2.012 56.776 54.840 -0.126 0.000 0.886 154 L CB 0.111 42.109 42.059 -0.101 0.000 1.271 154 L HN 0.646 nan 8.230 nan 0.000 0.552 155 E N -2.424 117.725 120.200 -0.086 0.000 2.930 155 E HA -0.077 4.273 4.350 0.000 0.000 0.213 155 E C -0.818 175.745 176.600 -0.063 0.000 0.541 155 E CA 0.556 56.918 56.400 -0.064 0.000 2.283 155 E CB -0.600 29.065 29.700 -0.057 0.000 2.870 155 E HN 0.685 nan 8.360 nan 0.000 0.680 156 E N 1.336 121.487 120.200 -0.082 0.000 2.367 156 E HA 0.289 4.639 4.350 0.000 0.000 0.292 156 E C -2.811 173.731 176.600 -0.097 0.000 0.900 156 E CA -1.750 54.607 56.400 -0.072 0.000 0.807 156 E CB 1.903 31.568 29.700 -0.059 0.000 1.337 156 E HN -0.036 nan 8.360 nan 0.000 0.394 157 P HA -0.169 nan 4.420 nan 0.000 0.262 157 P C 0.546 177.776 177.300 -0.116 0.000 1.151 157 P CA 0.072 63.114 63.100 -0.096 0.000 0.757 157 P CB 0.476 32.150 31.700 -0.044 0.000 0.754 158 L N 4.891 125.984 121.223 -0.216 0.000 2.012 158 L HA -0.112 4.228 4.340 0.000 0.000 0.210 158 L C 0.464 177.282 176.870 -0.087 0.000 1.073 158 L CA 1.778 56.456 54.840 -0.271 0.000 0.748 158 L CB -0.871 40.897 42.059 -0.485 0.000 0.891 158 L HN 0.253 nan 8.230 nan 0.000 0.431 159 Y N -0.817 119.477 120.300 -0.010 0.000 2.310 159 Y HA 0.281 4.832 4.550 0.000 0.000 0.326 159 Y C 1.636 177.542 175.900 0.012 0.000 1.151 159 Y CA -0.320 57.793 58.100 0.022 0.000 1.195 159 Y CB 1.065 39.570 38.460 0.075 0.000 1.210 159 Y HN -0.005 nan 8.280 nan 0.000 0.483 160 S N 2.154 117.968 115.700 0.190 0.000 2.309 160 S HA 0.030 4.500 4.470 0.000 0.000 0.206 160 S C 1.279 175.930 174.600 0.085 0.000 1.028 160 S CA 0.645 58.903 58.200 0.097 0.000 0.972 160 S CB -0.804 62.434 63.200 0.064 0.000 0.961 160 S HN 0.944 nan 8.310 nan 0.000 0.449 161 G N 2.908 111.747 108.800 0.066 0.000 2.661 161 G HA2 0.103 4.063 3.960 0.000 0.000 0.292 161 G HA3 0.103 4.063 3.960 0.000 0.000 0.292 161 G C -0.270 174.683 174.900 0.089 0.000 0.781 161 G CA -0.176 44.956 45.100 0.053 0.000 1.860 161 G HN 0.600 nan 8.290 nan 0.000 0.512 162 D N 2.157 122.609 120.400 0.086 0.000 4.265 162 D HA -0.213 4.427 4.640 0.000 0.000 0.234 162 D C 0.815 177.187 176.300 0.119 0.000 1.386 162 D CA 0.205 54.260 54.000 0.091 0.000 0.885 162 D CB -0.020 40.799 40.800 0.031 0.000 1.239 162 D HN 0.335 nan 8.370 nan 0.000 0.681 163 F N 3.607 123.577 119.950 0.034 0.000 2.473 163 F HA 0.073 4.600 4.527 0.000 0.000 0.294 163 F C -0.106 175.702 175.800 0.013 0.000 1.103 163 F CA 0.588 58.581 58.000 -0.013 0.000 1.442 163 F CB 0.349 39.302 39.000 -0.078 0.000 1.097 163 F HN 0.345 nan 8.300 nan 0.000 0.547 164 D N -1.451 118.822 120.400 -0.213 0.000 2.926 164 D HA 0.329 4.969 4.640 0.000 0.000 0.272 164 D C -0.003 176.224 176.300 -0.123 0.000 1.172 164 D CA -0.112 53.698 54.000 -0.317 0.000 0.731 164 D CB 0.405 40.827 40.800 -0.630 0.000 1.282 164 D HN 0.085 nan 8.370 nan 0.000 0.430 165 A N 0.549 123.290 122.820 -0.132 0.000 1.865 165 A HA 0.512 4.832 4.320 0.000 0.000 0.216 165 A C 1.866 179.376 177.584 -0.124 0.000 1.315 165 A CA 1.447 53.423 52.037 -0.101 0.000 0.605 165 A CB -1.186 17.759 19.000 -0.091 0.000 0.984 165 A HN 1.178 nan 8.150 nan 0.000 0.470 166 A N 0.332 123.079 122.820 -0.121 0.000 2.324 166 A HA 0.360 4.680 4.320 0.000 0.000 0.240 166 A C -0.145 177.369 177.584 -0.117 0.000 1.347 166 A CA 0.358 52.325 52.037 -0.117 0.000 1.036 166 A CB -1.136 17.810 19.000 -0.091 0.000 0.917 166 A HN 0.583 nan 8.150 nan 0.000 0.519 167 D N -1.669 118.655 120.400 -0.127 0.000 6.755 167 D HA -0.207 4.433 4.640 0.000 0.000 0.329 167 D C -0.374 175.913 176.300 -0.022 0.000 2.685 167 D CA 1.331 55.303 54.000 -0.046 0.000 1.424 167 D CB -0.297 40.459 40.800 -0.073 0.000 1.200 167 D HN 0.345 nan 8.370 nan 0.000 1.308 168 L N 0.106 121.400 121.223 0.118 0.000 2.580 168 L HA 0.258 4.598 4.340 0.000 0.000 0.266 168 L C -2.004 174.988 176.870 0.203 0.000 0.955 168 L CA -1.332 53.578 54.840 0.118 0.000 0.886 168 L CB 2.777 44.874 42.059 0.063 0.000 1.263 168 L HN 0.158 nan 8.230 nan 0.000 0.406 169 P HA 0.084 nan 4.420 nan 0.000 0.238 169 P C 0.796 178.234 177.300 0.230 0.000 1.183 169 P CA 0.314 63.495 63.100 0.137 0.000 0.813 169 P CB 0.605 32.307 31.700 0.004 0.000 0.944 170 E N -1.602 118.703 120.200 0.175 0.000 2.268 170 E HA -0.187 4.163 4.350 0.000 0.000 0.195 170 E C 1.822 178.581 176.600 0.264 0.000 0.995 170 E CA 0.889 57.392 56.400 0.173 0.000 0.836 170 E CB -0.759 28.998 29.700 0.095 0.000 0.763 170 E HN 0.487 nan 8.360 nan 0.000 0.491 171 H N -1.299 117.884 119.070 0.188 0.000 2.363 171 H HA -0.108 4.448 4.556 0.000 0.000 0.301 171 H C 1.884 177.438 175.328 0.376 0.000 1.074 171 H CA 0.889 57.067 56.048 0.217 0.000 1.354 171 H CB -0.030 29.833 29.762 0.167 0.000 1.397 171 H HN 0.262 nan 8.280 nan 0.000 0.516 172 F N 2.263 122.450 119.950 0.395 0.000 2.087 172 F HA -0.305 4.222 4.527 0.000 0.000 0.299 172 F C 1.930 177.853 175.800 0.205 0.000 1.100 172 F CA 2.100 60.331 58.000 0.384 0.000 1.226 172 F CB -0.445 38.672 39.000 0.196 0.000 0.983 172 F HN 0.228 nan 8.300 nan 0.000 0.479 173 D N 0.371 120.845 120.400 0.124 0.000 2.123 173 D HA -0.198 4.442 4.640 0.000 0.000 0.196 173 D C 2.058 178.363 176.300 0.007 0.000 0.992 173 D CA 1.849 55.845 54.000 -0.007 0.000 0.833 173 D CB -0.399 40.481 40.800 0.134 0.000 0.954 173 D HN 0.574 nan 8.370 nan 0.000 0.455 174 E N 0.393 120.680 120.200 0.145 0.000 2.077 174 E HA -0.170 4.180 4.350 0.000 0.000 0.193 174 E C 2.174 178.853 176.600 0.132 0.000 0.989 174 E CA 0.435 56.938 56.400 0.172 0.000 0.800 174 E CB -0.079 29.798 29.700 0.296 0.000 0.746 174 E HN 0.111 nan 8.360 nan 0.000 0.452 175 L N 1.549 122.848 121.223 0.128 0.000 2.056 175 L HA -0.124 4.216 4.340 0.000 0.000 0.207 175 L C 2.405 179.208 176.870 -0.112 0.000 1.078 175 L CA 1.692 56.557 54.840 0.043 0.000 0.749 175 L CB -0.420 41.663 42.059 0.040 0.000 0.901 175 L HN -0.063 nan 8.230 nan 0.000 0.433 176 R N -0.522 119.811 120.500 -0.278 0.000 2.096 176 R HA -0.232 4.108 4.340 0.000 0.000 0.235 176 R C 2.180 178.426 176.300 -0.089 0.000 1.127 176 R CA 1.634 57.580 56.100 -0.258 0.000 0.968 176 R CB -0.254 29.760 30.300 -0.476 0.000 0.861 176 R HN 0.446 nan 8.270 nan 0.000 0.440 177 E N 0.060 120.229 120.200 -0.052 0.000 2.110 177 E HA -0.123 4.227 4.350 0.000 0.000 0.193 177 E C 1.438 178.054 176.600 0.027 0.000 0.988 177 E CA 2.189 58.596 56.400 0.012 0.000 0.804 177 E CB -0.206 29.517 29.700 0.038 0.000 0.745 177 E HN 0.343 nan 8.360 nan 0.000 0.458 178 T N 0.295 114.871 114.554 0.036 0.000 2.985 178 T HA 0.040 4.391 4.350 0.000 0.000 0.266 178 T C 1.669 176.400 174.700 0.051 0.000 1.076 178 T CA 0.892 63.033 62.100 0.070 0.000 1.135 178 T CB -0.025 68.918 68.868 0.124 0.000 0.890 178 T HN 0.117 nan 8.240 nan 0.000 0.480 179 L N -0.095 121.120 121.223 -0.014 0.000 2.168 179 L HA 0.137 4.477 4.340 0.000 0.000 0.203 179 L C 2.061 178.914 176.870 -0.029 0.000 1.078 179 L CA 0.377 55.180 54.840 -0.062 0.000 0.780 179 L CB -0.416 41.554 42.059 -0.148 0.000 0.939 179 L HN 0.165 nan 8.230 nan 0.000 0.451 180 L N -0.049 121.167 121.223 -0.012 0.000 2.265 180 L HA -0.098 4.242 4.340 0.000 0.000 0.215 180 L C 1.227 178.104 176.870 0.012 0.000 1.117 180 L CA 1.197 56.039 54.840 0.003 0.000 0.782 180 L CB -0.859 41.212 42.059 0.021 0.000 0.914 180 L HN 0.253 nan 8.230 nan 0.000 0.441 181 D N -1.066 119.347 120.400 0.021 0.000 2.382 181 D HA -0.006 4.634 4.640 0.000 0.000 0.240 181 D C 1.193 177.510 176.300 0.028 0.000 1.146 181 D CA 0.694 54.712 54.000 0.029 0.000 0.897 181 D CB 1.608 42.432 40.800 0.041 0.000 1.197 181 D HN 0.118 nan 8.370 nan 0.000 0.432 182 G N 2.985 111.800 108.800 0.026 0.000 2.575 182 G HA2 -0.258 3.703 3.960 0.000 0.000 0.215 182 G HA3 -0.258 3.703 3.960 0.000 0.000 0.215 182 G C 0.997 175.917 174.900 0.033 0.000 1.262 182 G CA 0.894 46.008 45.100 0.024 0.000 0.807 182 G HN 0.677 nan 8.290 nan 0.000 0.567 183 D N 0.582 121.002 120.400 0.034 0.000 2.689 183 D HA -0.266 4.374 4.640 0.000 0.000 0.420 183 D C 1.569 177.901 176.300 0.053 0.000 1.128 183 D CA 1.438 55.461 54.000 0.038 0.000 1.294 183 D CB -0.893 39.930 40.800 0.039 0.000 1.419 183 D HN 0.382 nan 8.370 nan 0.000 0.505 184 I N 1.530 122.147 120.570 0.078 0.000 2.749 184 I HA -0.317 3.853 4.170 0.000 0.000 0.128 184 I C -0.510 175.682 176.117 0.124 0.000 0.884 184 I CA 0.647 62.027 61.300 0.134 0.000 2.783 184 I CB 0.266 38.376 38.000 0.185 0.000 0.569 184 I HN 0.175 nan 8.210 nan 0.000 0.352 185 E N 8.344 128.612 120.200 0.113 0.000 1.941 185 E HA 0.322 4.672 4.350 0.000 0.000 0.275 185 E C -0.077 176.621 176.600 0.164 0.000 1.113 185 E CA -0.476 55.972 56.400 0.079 0.000 0.878 185 E CB 0.631 30.332 29.700 0.002 0.000 1.070 185 E HN 0.445 nan 8.360 nan 0.000 0.399 186 L N 0.000 121.302 121.223 0.132 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.915 54.840 0.125 0.000 0.813 186 L CB 0.000 42.091 42.059 0.053 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502