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 3m1t_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXHSAALLQK VDELPRLPKA IAELLDVVNN EDSTVKAVSE KLSHDPVLSA DATA SEQUENCE RVLRLANSAX XXXXXEVGTI DDAVVRLGXQ TLRTLVIASA VVGAVPKVEG DATA SEQUENCE FDLADFWGNT FEVAIICQEL AKRLGTLPEE AFTCGILHSI GELLIVNGDP DATA SEQUENCE AVAATISAAV ADGADRNLXE KELLGYDNAE IGALLAQSWK FTPHLVKGIQ DATA SEQUENCE FQNHPKSAEP YSKLAGXLAX AKQIAADWDK IPDDERTSWL AQINILAGIK DATA SEQUENCE VDLGGLAEKL AKXHGQGXEX GKQLA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.873 174.900 -0.044 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 S N 0.786 116.523 115.700 0.062 0.000 2.549 3 S HA 0.307 4.775 4.470 -0.003 0.000 0.286 3 S C 1.635 176.263 174.600 0.047 0.000 1.314 3 S CA 0.240 58.474 58.200 0.057 0.000 1.062 3 S CB 1.701 64.932 63.200 0.053 0.000 0.865 3 S HN 0.376 nan 8.310 nan 0.000 0.498 4 A N 4.414 127.265 122.820 0.051 0.000 1.908 4 A HA 0.086 4.404 4.320 -0.003 0.000 0.218 4 A C 2.470 180.081 177.584 0.045 0.000 1.181 4 A CA 1.916 53.978 52.037 0.042 0.000 0.627 4 A CB -1.630 17.393 19.000 0.038 0.000 0.818 4 A HN 1.505 nan 8.150 nan 0.000 0.445 5 A N -0.806 122.058 122.820 0.074 0.000 1.933 5 A HA -0.001 4.317 4.320 -0.003 0.000 0.218 5 A C 2.136 179.798 177.584 0.129 0.000 1.175 5 A CA 1.718 53.832 52.037 0.128 0.000 0.628 5 A CB -0.519 18.584 19.000 0.173 0.000 0.814 5 A HN 0.669 nan 8.150 nan 0.000 0.444 6 L N -0.317 120.932 121.223 0.043 0.000 2.044 6 L HA 0.000 4.338 4.340 -0.003 0.000 0.205 6 L C 2.205 178.963 176.870 -0.186 0.000 1.075 6 L CA 1.538 56.257 54.840 -0.202 0.000 0.747 6 L CB -0.439 41.521 42.059 -0.164 0.000 0.903 6 L HN 0.377 nan 8.230 nan 0.000 0.435 7 L N -0.805 120.367 121.223 -0.086 0.000 2.191 7 L HA -0.182 4.156 4.340 -0.003 0.000 0.212 7 L C 2.578 179.416 176.870 -0.053 0.000 1.103 7 L CA 0.579 55.379 54.840 -0.066 0.000 0.769 7 L CB -0.721 41.328 42.059 -0.016 0.000 0.908 7 L HN 0.377 nan 8.230 nan 0.000 0.438 8 Q N 0.509 120.289 119.800 -0.032 0.000 2.197 8 Q HA -0.193 4.145 4.340 -0.003 0.000 0.207 8 Q C 1.991 177.967 176.000 -0.040 0.000 0.984 8 Q CA 1.298 57.092 55.803 -0.016 0.000 0.869 8 Q CB -0.062 28.687 28.738 0.018 0.000 0.906 8 Q HN 0.423 nan 8.270 nan 0.000 0.426 9 K N -0.173 120.169 120.400 -0.097 0.000 2.432 9 K HA 0.026 4.344 4.320 -0.003 0.000 0.196 9 K C 2.029 178.568 176.600 -0.101 0.000 1.038 9 K CA 0.123 56.338 56.287 -0.121 0.000 0.986 9 K CB -0.092 32.255 32.500 -0.256 0.000 0.782 9 K HN 0.060 nan 8.250 nan 0.000 0.485 10 V N 2.949 122.811 119.914 -0.086 0.000 2.332 10 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 10 V C 1.727 177.801 176.094 -0.033 0.000 1.055 10 V CA 2.362 64.622 62.300 -0.066 0.000 1.038 10 V CB -0.550 31.244 31.823 -0.049 0.000 0.651 10 V HN 0.431 nan 8.190 nan 0.000 0.450 11 D N -0.714 119.674 120.400 -0.020 0.000 2.349 11 D HA -0.097 4.541 4.640 -0.003 0.000 0.224 11 D C 1.458 177.758 176.300 -0.000 0.000 1.029 11 D CA 0.508 54.506 54.000 -0.003 0.000 0.879 11 D CB -0.176 40.625 40.800 0.001 0.000 0.906 11 D HN 0.543 nan 8.370 nan 0.000 0.528 12 E N -0.232 119.960 120.200 -0.013 0.000 2.460 12 E HA 0.195 4.543 4.350 -0.003 0.000 0.200 12 E C 0.501 177.096 176.600 -0.007 0.000 1.011 12 E CA -0.284 56.112 56.400 -0.008 0.000 0.912 12 E CB 0.673 30.365 29.700 -0.014 0.000 0.953 12 E HN 0.275 nan 8.360 nan 0.000 0.494 13 L N 3.198 124.411 121.223 -0.017 0.000 2.467 13 L HA 0.153 4.491 4.340 -0.003 0.000 0.270 13 L C -1.813 175.094 176.870 0.062 0.000 1.205 13 L CA -1.772 53.055 54.840 -0.021 0.000 0.828 13 L CB -0.222 41.797 42.059 -0.066 0.000 1.101 13 L HN -0.075 nan 8.230 nan 0.000 0.479 14 P HA 0.124 nan 4.420 nan 0.000 0.271 14 P C -0.978 176.550 177.300 0.380 0.000 1.216 14 P CA -0.166 63.062 63.100 0.214 0.000 0.776 14 P CB 0.681 32.541 31.700 0.266 0.000 0.881 15 R N 2.025 122.675 120.500 0.250 0.000 2.460 15 R HA 0.448 4.786 4.340 -0.003 0.000 0.303 15 R C 0.105 176.434 176.300 0.049 0.000 0.968 15 R CA -1.091 55.122 56.100 0.188 0.000 0.889 15 R CB 1.076 31.430 30.300 0.090 0.000 1.123 15 R HN 0.525 nan 8.270 nan 0.000 0.455 16 L N 4.403 125.536 121.223 -0.150 0.000 2.426 16 L HA 0.231 4.570 4.340 -0.003 0.000 0.271 16 L C -1.737 175.036 176.870 -0.162 0.000 1.169 16 L CA -1.772 52.880 54.840 -0.314 0.000 0.836 16 L CB 0.228 41.947 42.059 -0.566 0.000 1.112 16 L HN 0.266 nan 8.230 nan 0.000 0.465 17 P HA 0.006 nan 4.420 nan 0.000 0.269 17 P C 0.342 177.580 177.300 -0.103 0.000 1.209 17 P CA -0.270 62.775 63.100 -0.092 0.000 0.776 17 P CB 0.614 32.267 31.700 -0.079 0.000 0.876 18 K N 2.584 122.939 120.400 -0.076 0.000 2.059 18 K HA -0.279 4.039 4.320 -0.003 0.000 0.212 18 K C 1.679 178.229 176.600 -0.083 0.000 1.050 18 K CA 2.095 58.337 56.287 -0.075 0.000 0.927 18 K CB -0.607 31.858 32.500 -0.057 0.000 0.714 18 K HN 0.495 nan 8.250 nan 0.000 0.447 19 A N 0.906 123.680 122.820 -0.077 0.000 2.015 19 A HA -0.081 4.237 4.320 -0.003 0.000 0.219 19 A C 1.997 179.532 177.584 -0.082 0.000 1.163 19 A CA 1.061 53.053 52.037 -0.074 0.000 0.646 19 A CB -0.326 18.638 19.000 -0.060 0.000 0.806 19 A HN 0.310 nan 8.150 nan 0.000 0.448 20 I N -0.191 120.317 120.570 -0.103 0.000 2.286 20 I HA -0.163 4.005 4.170 -0.003 0.000 0.245 20 I C 2.938 178.960 176.117 -0.158 0.000 1.104 20 I CA 1.299 62.523 61.300 -0.128 0.000 1.397 20 I CB -1.585 36.316 38.000 -0.165 0.000 1.072 20 I HN 0.349 nan 8.210 nan 0.000 0.417 21 A N 0.797 123.511 122.820 -0.178 0.000 1.908 21 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 21 A C 2.239 179.745 177.584 -0.130 0.000 1.181 21 A CA 1.822 53.752 52.037 -0.177 0.000 0.627 21 A CB -0.642 18.266 19.000 -0.155 0.000 0.818 21 A HN 0.494 nan 8.150 nan 0.000 0.445 22 E N -0.922 119.217 120.200 -0.102 0.000 2.072 22 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 22 E C 1.952 178.509 176.600 -0.073 0.000 0.985 22 E CA 1.027 57.380 56.400 -0.080 0.000 0.801 22 E CB -0.243 29.416 29.700 -0.069 0.000 0.750 22 E HN 0.513 nan 8.360 nan 0.000 0.452 23 L N 1.102 122.282 121.223 -0.072 0.000 2.012 23 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 23 L C 2.024 178.856 176.870 -0.063 0.000 1.073 23 L CA 1.592 56.400 54.840 -0.054 0.000 0.748 23 L CB -0.298 41.734 42.059 -0.045 0.000 0.891 23 L HN 0.127 nan 8.230 nan 0.000 0.431 24 L N -0.621 120.544 121.223 -0.096 0.000 2.083 24 L HA -0.203 4.135 4.340 -0.003 0.000 0.209 24 L C 2.363 179.156 176.870 -0.128 0.000 1.083 24 L CA 1.409 56.176 54.840 -0.121 0.000 0.752 24 L CB -0.799 41.140 42.059 -0.200 0.000 0.899 24 L HN 0.410 nan 8.230 nan 0.000 0.433 25 D N 0.102 120.433 120.400 -0.116 0.000 2.092 25 D HA -0.157 4.481 4.640 -0.003 0.000 0.193 25 D C 2.158 178.420 176.300 -0.063 0.000 0.994 25 D CA 1.395 55.339 54.000 -0.093 0.000 0.828 25 D CB 0.079 40.831 40.800 -0.080 0.000 0.963 25 D HN 0.057 nan 8.370 nan 0.000 0.450 26 V N 0.362 120.246 119.914 -0.050 0.000 2.295 26 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 26 V C 2.817 178.897 176.094 -0.023 0.000 1.049 26 V CA 1.433 63.714 62.300 -0.031 0.000 1.024 26 V CB -0.488 31.322 31.823 -0.023 0.000 0.648 26 V HN 0.103 nan 8.190 nan 0.000 0.447 27 V N 0.478 120.378 119.914 -0.023 0.000 2.358 27 V HA -0.192 3.926 4.120 -0.003 0.000 0.246 27 V C 2.176 178.271 176.094 0.001 0.000 1.047 27 V CA 1.938 64.234 62.300 -0.006 0.000 1.035 27 V CB -0.846 30.980 31.823 0.004 0.000 0.658 27 V HN 0.554 nan 8.190 nan 0.000 0.452 28 N N 0.421 119.110 118.700 -0.019 0.000 2.512 28 N HA -0.056 4.682 4.740 -0.003 0.000 0.183 28 N C 0.882 176.390 175.510 -0.003 0.000 1.073 28 N CA 0.431 53.475 53.050 -0.011 0.000 0.911 28 N CB -0.509 37.931 38.487 -0.077 0.000 0.964 28 N HN 0.383 nan 8.380 nan 0.000 0.447 29 N N 1.414 120.108 118.700 -0.011 0.000 2.439 29 N HA -0.007 4.731 4.740 -0.003 0.000 0.243 29 N C 0.388 175.900 175.510 0.003 0.000 1.088 29 N CA 0.160 53.207 53.050 -0.005 0.000 0.940 29 N CB 0.625 39.104 38.487 -0.013 0.000 1.180 29 N HN -0.094 nan 8.380 nan 0.000 0.505 30 E N 2.042 122.248 120.200 0.011 0.000 2.331 30 E HA -0.161 4.187 4.350 -0.003 0.000 0.199 30 E C 0.328 176.933 176.600 0.008 0.000 1.008 30 E CA 1.299 57.707 56.400 0.013 0.000 0.843 30 E CB -0.180 29.532 29.700 0.020 0.000 0.761 30 E HN 0.700 nan 8.360 nan 0.000 0.507 31 D N -0.285 120.118 120.400 0.005 0.000 2.348 31 D HA 0.064 4.702 4.640 -0.003 0.000 0.211 31 D C 0.306 176.606 176.300 -0.000 0.000 0.998 31 D CA 0.175 54.177 54.000 0.002 0.000 0.873 31 D CB 0.201 41.002 40.800 0.001 0.000 0.925 31 D HN 0.065 nan 8.370 nan 0.000 0.524 32 S N 0.654 116.353 115.700 -0.002 0.000 2.560 32 S HA 0.142 4.610 4.470 -0.003 0.000 0.284 32 S C 0.626 175.225 174.600 -0.002 0.000 1.327 32 S CA -0.375 57.824 58.200 -0.003 0.000 1.055 32 S CB 0.798 63.995 63.200 -0.005 0.000 0.868 32 S HN 0.306 nan 8.310 nan 0.000 0.506 33 T N -0.145 114.408 114.554 -0.002 0.000 2.828 33 T HA 0.252 4.600 4.350 -0.003 0.000 0.290 33 T C 1.454 176.153 174.700 -0.002 0.000 1.019 33 T CA -0.914 61.185 62.100 -0.001 0.000 1.031 33 T CB 0.525 69.392 68.868 -0.001 0.000 1.001 33 T HN 0.203 nan 8.240 nan 0.000 0.531 34 V N 1.520 121.433 119.914 -0.002 0.000 2.332 34 V HA -0.149 3.969 4.120 -0.003 0.000 0.248 34 V C 2.865 178.957 176.094 -0.003 0.000 1.055 34 V CA 2.238 64.536 62.300 -0.004 0.000 1.038 34 V CB -0.949 30.871 31.823 -0.005 0.000 0.651 34 V HN 1.018 nan 8.190 nan 0.000 0.450 35 K N 0.145 120.544 120.400 -0.002 0.000 2.032 35 K HA -0.226 4.092 4.320 -0.003 0.000 0.209 35 K C 2.202 178.804 176.600 0.004 0.000 1.048 35 K CA 1.750 58.037 56.287 -0.001 0.000 0.927 35 K CB -0.382 32.118 32.500 0.000 0.000 0.712 35 K HN 0.440 nan 8.250 nan 0.000 0.441 36 A N 0.391 123.214 122.820 0.004 0.000 1.877 36 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 36 A C 2.252 179.841 177.584 0.009 0.000 1.186 36 A CA 1.713 53.754 52.037 0.007 0.000 0.620 36 A CB -0.641 18.360 19.000 0.002 0.000 0.822 36 A HN 0.183 nan 8.150 nan 0.000 0.443 37 V N -0.027 119.890 119.914 0.003 0.000 2.307 37 V HA -0.209 3.909 4.120 -0.003 0.000 0.245 37 V C 2.813 178.909 176.094 0.004 0.000 1.045 37 V CA 2.329 64.630 62.300 0.003 0.000 1.024 37 V CB -0.814 31.008 31.823 -0.001 0.000 0.651 37 V HN 0.572 nan 8.190 nan 0.000 0.449 38 S N -0.415 115.284 115.700 -0.000 0.000 2.356 38 S HA -0.225 4.243 4.470 -0.003 0.000 0.223 38 S C 1.907 176.503 174.600 -0.007 0.000 1.032 38 S CA 1.626 59.822 58.200 -0.008 0.000 1.005 38 S CB -0.311 62.881 63.200 -0.013 0.000 0.867 38 S HN 0.679 nan 8.310 nan 0.000 0.449 39 E N 0.867 121.071 120.200 0.007 0.000 2.077 39 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 39 E C 2.115 178.773 176.600 0.096 0.000 0.989 39 E CA 1.078 57.494 56.400 0.027 0.000 0.800 39 E CB -0.112 29.618 29.700 0.051 0.000 0.746 39 E HN 0.193 nan 8.360 nan 0.000 0.452 40 K N 0.910 121.363 120.400 0.088 0.000 2.057 40 K HA -0.148 4.170 4.320 -0.003 0.000 0.207 40 K C 1.896 178.558 176.600 0.104 0.000 1.049 40 K CA 0.731 57.087 56.287 0.114 0.000 0.931 40 K CB -0.311 32.214 32.500 0.041 0.000 0.714 40 K HN 0.010 nan 8.250 nan 0.000 0.440 41 L N 0.859 122.107 121.223 0.042 0.000 2.141 41 L HA -0.055 4.283 4.340 -0.003 0.000 0.209 41 L C 1.999 178.865 176.870 -0.007 0.000 1.094 41 L CA 1.986 56.836 54.840 0.016 0.000 0.763 41 L CB -1.025 41.033 42.059 -0.001 0.000 0.908 41 L HN 0.403 nan 8.230 nan 0.000 0.437 42 S N -1.872 113.798 115.700 -0.050 0.000 2.419 42 S HA -0.228 4.240 4.470 -0.003 0.000 0.235 42 S C 1.824 176.298 174.600 -0.210 0.000 1.019 42 S CA 1.121 59.230 58.200 -0.151 0.000 0.982 42 S CB -0.813 62.251 63.200 -0.227 0.000 0.789 42 S HN 0.596 nan 8.310 nan 0.000 0.490 43 H N 0.333 119.392 119.070 -0.018 0.000 2.547 43 H HA 0.250 4.804 4.556 -0.003 0.000 0.266 43 H C -0.218 175.098 175.328 -0.020 0.000 0.988 43 H CA 0.756 56.793 56.048 -0.019 0.000 1.147 43 H CB 0.064 29.814 29.762 -0.020 0.000 1.365 43 H HN 0.445 nan 8.280 nan 0.000 0.589 44 D N 0.549 120.984 120.400 0.059 0.000 2.443 44 D HA 0.110 4.748 4.640 -0.003 0.000 0.281 44 D C -1.878 174.423 176.300 0.002 0.000 1.210 44 D CA -2.046 51.970 54.000 0.027 0.000 0.875 44 D CB 1.279 42.090 40.800 0.020 0.000 1.125 44 D HN 0.039 nan 8.370 nan 0.000 0.503 45 P HA -0.113 nan 4.420 nan 0.000 0.220 45 P C 1.630 178.922 177.300 -0.013 0.000 1.148 45 P CA 0.397 63.488 63.100 -0.015 0.000 0.803 45 P CB 0.731 32.421 31.700 -0.017 0.000 0.782 46 V N 0.195 120.103 119.914 -0.009 0.000 2.270 46 V HA -0.203 3.915 4.120 -0.003 0.000 0.245 46 V C 2.628 178.713 176.094 -0.015 0.000 1.043 46 V CA 1.498 63.791 62.300 -0.011 0.000 1.014 46 V CB -1.337 30.481 31.823 -0.009 0.000 0.645 46 V HN 0.024 nan 8.190 nan 0.000 0.447 47 L N 0.170 121.385 121.223 -0.014 0.000 2.046 47 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 47 L C 2.542 179.403 176.870 -0.015 0.000 1.077 47 L CA 2.126 56.956 54.840 -0.017 0.000 0.747 47 L CB -0.727 41.322 42.059 -0.016 0.000 0.896 47 L HN 0.278 nan 8.230 nan 0.000 0.432 48 S N -0.251 115.441 115.700 -0.013 0.000 2.370 48 S HA -0.208 4.260 4.470 -0.003 0.000 0.226 48 S C 2.101 176.691 174.600 -0.016 0.000 1.033 48 S CA 1.194 59.385 58.200 -0.015 0.000 1.011 48 S CB -0.660 62.529 63.200 -0.019 0.000 0.852 48 S HN 0.679 nan 8.310 nan 0.000 0.457 49 A N 1.695 124.504 122.820 -0.018 0.000 1.902 49 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 49 A C 2.062 179.633 177.584 -0.021 0.000 1.181 49 A CA 1.927 53.953 52.037 -0.018 0.000 0.623 49 A CB -0.557 18.432 19.000 -0.017 0.000 0.818 49 A HN 0.477 nan 8.150 nan 0.000 0.443 50 R N -0.427 120.059 120.500 -0.023 0.000 2.075 50 R HA -0.067 4.271 4.340 -0.003 0.000 0.232 50 R C 1.819 178.104 176.300 -0.024 0.000 1.126 50 R CA 1.699 57.781 56.100 -0.031 0.000 0.963 50 R CB -0.601 29.676 30.300 -0.038 0.000 0.858 50 R HN 0.224 nan 8.270 nan 0.000 0.435 51 V N 1.314 121.220 119.914 -0.013 0.000 2.282 51 V HA -0.281 3.837 4.120 -0.003 0.000 0.249 51 V C 2.346 178.435 176.094 -0.009 0.000 1.057 51 V CA 1.990 64.288 62.300 -0.003 0.000 1.032 51 V CB -0.451 31.370 31.823 -0.002 0.000 0.645 51 V HN 0.364 nan 8.190 nan 0.000 0.447 52 L N -0.877 120.338 121.223 -0.014 0.000 2.093 52 L HA -0.126 4.213 4.340 -0.003 0.000 0.208 52 L C 2.788 179.647 176.870 -0.018 0.000 1.085 52 L CA 1.370 56.201 54.840 -0.016 0.000 0.755 52 L CB -0.566 41.484 42.059 -0.016 0.000 0.904 52 L HN 0.242 nan 8.230 nan 0.000 0.435 53 R N 0.051 120.537 120.500 -0.023 0.000 2.081 53 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 53 R C 2.270 178.550 176.300 -0.034 0.000 1.131 53 R CA 1.199 57.281 56.100 -0.030 0.000 0.960 53 R CB -0.383 29.894 30.300 -0.038 0.000 0.856 53 R HN 0.355 nan 8.270 nan 0.000 0.436 54 L N -0.044 121.160 121.223 -0.031 0.000 2.093 54 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 54 L C 2.615 179.484 176.870 -0.001 0.000 1.085 54 L CA 1.138 55.967 54.840 -0.018 0.000 0.755 54 L CB -0.539 41.536 42.059 0.028 0.000 0.904 54 L HN 0.229 nan 8.230 nan 0.000 0.435 55 A N -0.226 122.590 122.820 -0.006 0.000 2.015 55 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 55 A C 1.795 179.371 177.584 -0.012 0.000 1.163 55 A CA 1.259 53.289 52.037 -0.012 0.000 0.646 55 A CB -0.365 18.625 19.000 -0.016 0.000 0.806 55 A HN 0.428 nan 8.150 nan 0.000 0.448 56 N N 0.278 118.970 118.700 -0.014 0.000 2.398 56 N HA -0.049 4.689 4.740 -0.003 0.000 0.188 56 N C 1.559 177.062 175.510 -0.012 0.000 1.122 56 N CA 0.953 53.996 53.050 -0.013 0.000 0.866 56 N CB 0.051 38.530 38.487 -0.014 0.000 0.970 56 N HN 0.633 nan 8.380 nan 0.000 0.462 57 S N 0.333 116.025 115.700 -0.012 0.000 2.474 57 S HA 0.149 4.617 4.470 -0.003 0.000 0.235 57 S C 1.038 175.637 174.600 -0.002 0.000 0.997 57 S CA 0.412 58.605 58.200 -0.011 0.000 0.949 57 S CB -0.149 63.044 63.200 -0.012 0.000 0.766 57 S HN 0.453 nan 8.310 nan 0.000 0.517 66 V N 1.355 121.262 119.914 -0.011 0.000 2.614 66 V HA 0.741 4.859 4.120 -0.003 0.000 0.291 66 V C 0.929 177.015 176.094 -0.013 0.000 1.049 66 V CA 0.817 63.110 62.300 -0.012 0.000 1.038 66 V CB 1.382 33.197 31.823 -0.014 0.000 0.980 66 V HN 0.585 nan 8.190 nan 0.000 0.481 67 G N 3.093 111.885 108.800 -0.013 0.000 2.944 67 G HA2 0.399 4.357 3.960 -0.003 0.000 0.220 67 G HA3 0.399 4.357 3.960 -0.003 0.000 0.220 67 G C 0.538 175.428 174.900 -0.015 0.000 1.100 67 G CA 0.655 45.747 45.100 -0.013 0.000 0.780 67 G HN 1.146 nan 8.290 nan 0.000 0.539 68 T N -2.541 112.003 114.554 -0.016 0.000 2.883 68 T HA 0.511 4.859 4.350 -0.003 0.000 0.296 68 T C 0.991 175.680 174.700 -0.018 0.000 1.117 68 T CA -0.707 61.382 62.100 -0.018 0.000 1.006 68 T CB 1.669 70.525 68.868 -0.019 0.000 1.191 68 T HN -0.228 nan 8.240 nan 0.000 0.508 69 I N 0.978 121.536 120.570 -0.020 0.000 2.252 69 I HA -0.084 4.084 4.170 -0.003 0.000 0.245 69 I C 1.990 178.096 176.117 -0.018 0.000 1.102 69 I CA 1.347 62.636 61.300 -0.019 0.000 1.385 69 I CB -1.200 36.788 38.000 -0.020 0.000 1.064 69 I HN 0.723 nan 8.210 nan 0.000 0.414 70 D N 0.870 121.258 120.400 -0.019 0.000 2.133 70 D HA -0.217 4.421 4.640 -0.003 0.000 0.195 70 D C 1.914 178.205 176.300 -0.015 0.000 0.997 70 D CA 1.244 55.234 54.000 -0.017 0.000 0.840 70 D CB -0.278 40.511 40.800 -0.018 0.000 0.947 70 D HN 0.361 nan 8.370 nan 0.000 0.452 71 D N 0.140 120.531 120.400 -0.015 0.000 2.078 71 D HA -0.124 4.514 4.640 -0.003 0.000 0.193 71 D C 2.008 178.300 176.300 -0.014 0.000 0.990 71 D CA 1.434 55.426 54.000 -0.014 0.000 0.827 71 D CB 0.061 40.853 40.800 -0.014 0.000 0.975 71 D HN 0.096 nan 8.370 nan 0.000 0.451 72 A N 0.720 123.530 122.820 -0.015 0.000 1.917 72 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 72 A C 2.574 180.148 177.584 -0.017 0.000 1.182 72 A CA 1.524 53.551 52.037 -0.017 0.000 0.633 72 A CB -0.877 18.112 19.000 -0.018 0.000 0.819 72 A HN 0.212 nan 8.150 nan 0.000 0.448 73 V N -0.478 119.427 119.914 -0.015 0.000 2.332 73 V HA -0.260 3.859 4.120 -0.003 0.000 0.248 73 V C 2.518 178.604 176.094 -0.013 0.000 1.055 73 V CA 2.160 64.452 62.300 -0.014 0.000 1.038 73 V CB -0.753 31.063 31.823 -0.012 0.000 0.651 73 V HN 0.410 nan 8.190 nan 0.000 0.450 74 V N -0.202 119.704 119.914 -0.013 0.000 2.379 74 V HA -0.125 3.993 4.120 -0.003 0.000 0.243 74 V C 2.992 179.079 176.094 -0.012 0.000 1.035 74 V CA 2.194 64.487 62.300 -0.011 0.000 1.035 74 V CB -0.987 30.830 31.823 -0.010 0.000 0.673 74 V HN 0.558 nan 8.190 nan 0.000 0.457 75 R N 0.077 120.570 120.500 -0.013 0.000 2.092 75 R HA 0.048 4.386 4.340 -0.003 0.000 0.231 75 R C 1.980 178.271 176.300 -0.016 0.000 1.119 75 R CA 1.962 58.054 56.100 -0.013 0.000 0.970 75 R CB -0.971 29.322 30.300 -0.013 0.000 0.864 75 R HN 0.596 nan 8.270 nan 0.000 0.440 76 L N -1.994 119.217 121.223 -0.019 0.000 2.609 76 L HA 0.409 4.747 4.340 -0.003 0.000 0.230 76 L C 1.230 178.084 176.870 -0.026 0.000 1.087 76 L CA 0.377 55.201 54.840 -0.026 0.000 0.874 76 L CB 0.224 42.263 42.059 -0.033 0.000 1.114 76 L HN 0.795 nan 8.230 nan 0.000 0.488 80 T N 1.652 116.171 114.554 -0.057 0.000 2.737 80 T HA -0.019 4.329 4.350 -0.003 0.000 0.265 80 T C 1.945 176.596 174.700 -0.082 0.000 1.038 80 T CA 1.570 63.613 62.100 -0.096 0.000 1.144 80 T CB -0.300 68.513 68.868 -0.092 0.000 0.866 80 T HN 0.444 nan 8.240 nan 0.000 0.434 81 L N 1.463 122.657 121.223 -0.048 0.000 2.012 81 L HA -0.080 4.258 4.340 -0.003 0.000 0.210 81 L C 2.460 179.319 176.870 -0.019 0.000 1.073 81 L CA 1.759 56.580 54.840 -0.032 0.000 0.748 81 L CB -0.469 41.578 42.059 -0.021 0.000 0.891 81 L HN 0.086 nan 8.230 nan 0.000 0.431 82 R N -0.887 119.605 120.500 -0.012 0.000 2.083 82 R HA -0.183 4.155 4.340 -0.003 0.000 0.237 82 R C 2.229 178.543 176.300 0.023 0.000 1.137 82 R CA 2.115 58.220 56.100 0.009 0.000 0.951 82 R CB -1.062 29.247 30.300 0.016 0.000 0.851 82 R HN 0.696 nan 8.270 nan 0.000 0.434 83 T N -0.566 113.984 114.554 -0.006 0.000 2.867 83 T HA -0.053 4.295 4.350 -0.003 0.000 0.268 83 T C 1.953 176.667 174.700 0.023 0.000 1.057 83 T CA 0.908 63.013 62.100 0.008 0.000 1.136 83 T CB -0.229 68.571 68.868 -0.113 0.000 0.874 83 T HN 0.135 nan 8.240 nan 0.000 0.466 84 L N 0.640 121.850 121.223 -0.021 0.000 2.141 84 L HA 0.010 4.348 4.340 -0.003 0.000 0.209 84 L C 2.935 179.841 176.870 0.060 0.000 1.094 84 L CA 0.604 55.465 54.840 0.035 0.000 0.763 84 L CB -0.571 41.489 42.059 0.002 0.000 0.908 84 L HN 0.192 nan 8.230 nan 0.000 0.437 85 V N 0.306 120.244 119.914 0.039 0.000 2.295 85 V HA -0.287 3.831 4.120 -0.003 0.000 0.246 85 V C 2.344 178.476 176.094 0.063 0.000 1.049 85 V CA 1.778 64.100 62.300 0.037 0.000 1.024 85 V CB -0.280 31.556 31.823 0.022 0.000 0.648 85 V HN 0.290 nan 8.190 nan 0.000 0.447 86 I N 0.535 121.164 120.570 0.099 0.000 2.127 86 I HA -0.279 3.889 4.170 -0.003 0.000 0.241 86 I C 2.724 178.930 176.117 0.148 0.000 1.075 86 I CA 1.663 63.059 61.300 0.160 0.000 1.334 86 I CB -0.673 37.467 38.000 0.233 0.000 1.040 86 I HN 0.290 nan 8.210 nan 0.000 0.405 87 A N 0.091 122.998 122.820 0.145 0.000 1.892 87 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 87 A C 2.474 180.096 177.584 0.063 0.000 1.188 87 A CA 2.514 54.628 52.037 0.128 0.000 0.631 87 A CB -0.849 18.318 19.000 0.278 0.000 0.822 87 A HN 0.428 nan 8.150 nan 0.000 0.447 88 S N -0.388 115.349 115.700 0.061 0.000 2.383 88 S HA 0.051 4.519 4.470 -0.003 0.000 0.227 88 S C 2.278 176.860 174.600 -0.030 0.000 1.026 88 S CA 1.032 59.230 58.200 -0.004 0.000 0.981 88 S CB -0.412 62.790 63.200 0.005 0.000 0.818 88 S HN 0.803 nan 8.310 nan 0.000 0.472 89 A N 1.262 124.082 122.820 0.000 0.000 1.873 89 A HA -0.024 4.294 4.320 -0.003 0.000 0.215 89 A C 2.333 179.910 177.584 -0.013 0.000 1.186 89 A CA 1.420 53.447 52.037 -0.017 0.000 0.616 89 A CB -0.930 18.062 19.000 -0.012 0.000 0.823 89 A HN 0.327 nan 8.150 nan 0.000 0.442 90 V N -0.279 119.669 119.914 0.056 0.000 2.295 90 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 90 V C 2.584 178.717 176.094 0.066 0.000 1.049 90 V CA 2.015 64.409 62.300 0.157 0.000 1.024 90 V CB -0.854 31.116 31.823 0.246 0.000 0.648 90 V HN 0.363 nan 8.190 nan 0.000 0.447 91 V N 0.993 120.777 119.914 -0.216 0.000 2.332 91 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 91 V C 2.614 178.655 176.094 -0.089 0.000 1.055 91 V CA 2.307 64.342 62.300 -0.442 0.000 1.038 91 V CB -1.401 30.004 31.823 -0.698 0.000 0.651 91 V HN 0.634 nan 8.190 nan 0.000 0.450 92 G N -0.805 107.960 108.800 -0.059 0.000 2.443 92 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.219 92 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.219 92 G C 1.508 176.424 174.900 0.027 0.000 1.131 92 G CA 0.814 45.906 45.100 -0.014 0.000 0.775 92 G HN 0.638 nan 8.290 nan 0.000 0.547 93 A N -0.352 122.497 122.820 0.049 0.000 2.251 93 A HA 0.509 4.827 4.320 -0.003 0.000 0.209 93 A C 0.574 178.289 177.584 0.219 0.000 1.187 93 A CA 0.113 52.197 52.037 0.078 0.000 0.823 93 A CB 0.265 19.230 19.000 -0.059 0.000 0.846 93 A HN 0.135 nan 8.150 nan 0.000 0.486 94 V N 3.461 123.523 119.914 0.247 0.000 2.333 94 V HA 0.260 4.378 4.120 -0.003 0.000 0.274 94 V C -1.906 174.286 176.094 0.164 0.000 1.028 94 V CA -1.603 60.850 62.300 0.254 0.000 0.851 94 V CB 1.062 33.138 31.823 0.422 0.000 1.000 94 V HN 0.365 nan 8.190 nan 0.000 0.456 95 P HA 0.235 nan 4.420 nan 0.000 0.275 95 P C -0.331 176.987 177.300 0.029 0.000 1.266 95 P CA -0.649 62.485 63.100 0.057 0.000 0.793 95 P CB 0.847 32.569 31.700 0.037 0.000 1.074 96 K N -0.228 120.193 120.400 0.035 0.000 2.469 96 K HA 0.247 4.566 4.320 -0.003 0.000 0.274 96 K C -0.412 176.186 176.600 -0.003 0.000 0.983 96 K CA 0.004 56.308 56.287 0.028 0.000 0.974 96 K CB 0.161 32.687 32.500 0.043 0.000 0.913 96 K HN 0.188 nan 8.250 nan 0.000 0.493 97 V N 3.246 123.159 119.914 -0.001 0.000 2.577 97 V HA 0.060 4.178 4.120 -0.003 0.000 0.303 97 V C -0.225 175.957 176.094 0.146 0.000 1.042 97 V CA -1.009 61.298 62.300 0.013 0.000 0.872 97 V CB 1.734 33.447 31.823 -0.182 0.000 0.998 97 V HN 0.672 nan 8.190 nan 0.000 0.423 98 E N 2.780 123.049 120.200 0.115 0.000 2.608 98 E HA 0.142 4.491 4.350 -0.003 0.000 0.259 98 E C 1.339 178.018 176.600 0.131 0.000 0.951 98 E CA 1.299 57.759 56.400 0.100 0.000 0.945 98 E CB 0.494 30.229 29.700 0.059 0.000 0.916 98 E HN 1.205 nan 8.360 nan 0.000 0.477 99 G N 2.620 111.434 108.800 0.023 0.000 2.162 99 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.260 99 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.260 99 G C -0.110 174.582 174.900 -0.346 0.000 0.976 99 G CA 0.061 45.074 45.100 -0.145 0.000 0.655 99 G HN 0.362 nan 8.290 nan 0.000 0.533 100 F N 0.526 120.457 119.950 -0.033 0.000 2.520 100 F HA 0.548 5.074 4.527 -0.002 0.000 0.322 100 F C 0.079 175.876 175.800 -0.005 0.000 1.103 100 F CA -1.122 56.860 58.000 -0.031 0.000 0.926 100 F CB 1.946 40.879 39.000 -0.112 0.000 1.154 100 F HN 0.031 nan 8.300 nan 0.000 0.453 101 D N 3.088 123.596 120.400 0.180 0.000 2.313 101 D HA 0.295 4.933 4.640 -0.003 0.000 0.239 101 D C 0.850 177.280 176.300 0.216 0.000 1.142 101 D CA -0.069 54.025 54.000 0.156 0.000 0.847 101 D CB 0.953 41.819 40.800 0.110 0.000 1.082 101 D HN 0.522 nan 8.370 nan 0.000 0.480 102 L N 3.443 124.789 121.223 0.204 0.000 2.141 102 L HA -0.076 4.262 4.340 -0.003 0.000 0.209 102 L C 2.355 179.448 176.870 0.370 0.000 1.094 102 L CA 0.978 55.980 54.840 0.270 0.000 0.763 102 L CB -0.403 41.833 42.059 0.294 0.000 0.908 102 L HN 0.573 nan 8.230 nan 0.000 0.437 103 A N 0.176 123.151 122.820 0.258 0.000 1.908 103 A HA -0.320 3.999 4.320 -0.003 0.000 0.218 103 A C 1.951 179.649 177.584 0.190 0.000 1.181 103 A CA 2.363 54.526 52.037 0.209 0.000 0.627 103 A CB -0.646 18.424 19.000 0.117 0.000 0.818 103 A HN 0.469 nan 8.150 nan 0.000 0.445 104 D N -1.811 118.690 120.400 0.169 0.000 2.103 104 D HA -0.133 4.505 4.640 -0.003 0.000 0.199 104 D C 1.664 178.047 176.300 0.138 0.000 0.978 104 D CA 1.313 55.392 54.000 0.132 0.000 0.829 104 D CB -0.225 40.645 40.800 0.116 0.000 0.981 104 D HN 0.367 nan 8.370 nan 0.000 0.464 105 F N -0.305 119.666 119.950 0.036 0.000 2.046 105 F HA -0.139 4.386 4.527 -0.003 0.000 0.297 105 F C 1.685 177.407 175.800 -0.130 0.000 1.123 105 F CA 1.739 59.676 58.000 -0.105 0.000 1.199 105 F CB -0.606 38.212 39.000 -0.303 0.000 0.972 105 F HN 0.088 nan 8.300 nan 0.000 0.474 106 W N 0.395 121.838 121.300 0.239 0.000 2.402 106 W HA 0.030 4.688 4.660 -0.003 0.000 0.286 106 W C 2.664 179.267 176.519 0.139 0.000 1.221 106 W CA 0.901 58.365 57.345 0.198 0.000 1.257 106 W CB -1.084 28.535 29.460 0.266 0.000 1.120 106 W HN 0.164 nan 8.180 nan 0.000 0.551 107 G N 0.578 109.519 108.800 0.234 0.000 2.446 107 G HA2 -0.419 3.539 3.960 -0.003 0.000 0.217 107 G HA3 -0.419 3.539 3.960 -0.003 0.000 0.217 107 G C 1.229 176.188 174.900 0.097 0.000 1.168 107 G CA 1.641 46.814 45.100 0.121 0.000 0.771 107 G HN 0.332 nan 8.290 nan 0.000 0.551 108 N N -0.171 118.535 118.700 0.011 0.000 2.120 108 N HA -0.098 4.640 4.740 -0.003 0.000 0.188 108 N C 2.186 177.677 175.510 -0.032 0.000 1.024 108 N CA 2.080 55.109 53.050 -0.036 0.000 0.852 108 N CB -0.421 38.013 38.487 -0.088 0.000 1.003 108 N HN 0.197 nan 8.380 nan 0.000 0.424 109 T N -0.604 113.894 114.554 -0.094 0.000 2.720 109 T HA -0.083 4.265 4.350 -0.003 0.000 0.268 109 T C 1.339 176.042 174.700 0.006 0.000 1.037 109 T CA 1.295 63.373 62.100 -0.038 0.000 1.144 109 T CB -0.470 68.284 68.868 -0.189 0.000 0.864 109 T HN 0.244 nan 8.240 nan 0.000 0.444 110 F N 1.265 121.202 119.950 -0.022 0.000 2.293 110 F HA -0.021 4.504 4.527 -0.003 0.000 0.300 110 F C 2.616 178.364 175.800 -0.087 0.000 1.086 110 F CA 0.548 58.511 58.000 -0.061 0.000 1.375 110 F CB -0.119 38.918 39.000 0.062 0.000 1.045 110 F HN 0.069 nan 8.300 nan 0.000 0.516 111 E N 0.212 120.461 120.200 0.081 0.000 2.051 111 E HA -0.163 4.185 4.350 -0.003 0.000 0.192 111 E C 2.566 179.127 176.600 -0.066 0.000 0.991 111 E CA 1.229 57.620 56.400 -0.015 0.000 0.799 111 E CB -0.764 28.906 29.700 -0.049 0.000 0.748 111 E HN 0.211 nan 8.360 nan 0.000 0.449 112 V N 1.709 121.565 119.914 -0.097 0.000 2.295 112 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 112 V C 2.491 178.438 176.094 -0.244 0.000 1.049 112 V CA 1.888 64.080 62.300 -0.180 0.000 1.024 112 V CB -0.925 30.732 31.823 -0.278 0.000 0.648 112 V HN 0.259 nan 8.190 nan 0.000 0.447 113 A N -0.140 122.464 122.820 -0.359 0.000 1.908 113 A HA -0.209 4.110 4.320 -0.003 0.000 0.218 113 A C 2.183 179.587 177.584 -0.300 0.000 1.181 113 A CA 2.107 53.785 52.037 -0.600 0.000 0.627 113 A CB -0.590 17.546 19.000 -1.440 0.000 0.818 113 A HN 0.520 nan 8.150 nan 0.000 0.445 114 I N -0.464 120.049 120.570 -0.095 0.000 2.226 114 I HA -0.261 3.908 4.170 -0.003 0.000 0.245 114 I C 2.285 178.433 176.117 0.052 0.000 1.100 114 I CA 1.314 62.688 61.300 0.124 0.000 1.374 114 I CB -0.315 37.766 38.000 0.135 0.000 1.057 114 I HN 0.316 nan 8.210 nan 0.000 0.413 115 I N -0.073 120.486 120.570 -0.017 0.000 2.179 115 I HA -0.338 3.830 4.170 -0.003 0.000 0.242 115 I C 2.683 178.785 176.117 -0.025 0.000 1.088 115 I CA 1.228 62.515 61.300 -0.022 0.000 1.357 115 I CB -0.496 37.479 38.000 -0.041 0.000 1.051 115 I HN 0.343 nan 8.210 nan 0.000 0.409 116 C N 0.117 119.380 119.300 -0.061 0.000 2.413 116 C HA -0.219 4.239 4.460 -0.003 0.000 0.276 116 C C 2.913 177.905 174.990 0.003 0.000 1.248 116 C CA 1.306 60.291 59.018 -0.054 0.000 1.742 116 C CB -1.121 26.556 27.740 -0.104 0.000 2.017 116 C HN 0.560 nan 8.230 nan 0.000 0.481 117 Q N 0.849 120.682 119.800 0.056 0.000 2.135 117 Q HA -0.267 4.071 4.340 -0.003 0.000 0.204 117 Q C 2.057 178.091 176.000 0.056 0.000 0.981 117 Q CA 2.149 58.010 55.803 0.096 0.000 0.856 117 Q CB -0.172 28.684 28.738 0.196 0.000 0.902 117 Q HN 0.679 nan 8.270 nan 0.000 0.425 118 E N 0.380 120.608 120.200 0.047 0.000 2.072 118 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 118 E C 1.904 178.516 176.600 0.020 0.000 0.985 118 E CA 1.299 57.719 56.400 0.033 0.000 0.801 118 E CB -0.345 29.376 29.700 0.034 0.000 0.750 118 E HN 0.505 nan 8.360 nan 0.000 0.452 119 L N -0.008 121.221 121.223 0.010 0.000 2.042 119 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 119 L C 2.571 179.443 176.870 0.004 0.000 1.076 119 L CA 1.235 56.075 54.840 0.001 0.000 0.749 119 L CB -0.773 41.279 42.059 -0.012 0.000 0.893 119 L HN 0.213 nan 8.230 nan 0.000 0.432 120 A N 0.194 123.018 122.820 0.007 0.000 1.902 120 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 120 A C 2.349 179.938 177.584 0.008 0.000 1.181 120 A CA 1.776 53.817 52.037 0.007 0.000 0.623 120 A CB -0.388 18.620 19.000 0.013 0.000 0.818 120 A HN 0.321 nan 8.150 nan 0.000 0.443 121 K N -0.670 119.738 120.400 0.014 0.000 2.063 121 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 121 K C 2.303 178.909 176.600 0.009 0.000 1.048 121 K CA 1.778 58.072 56.287 0.012 0.000 0.928 121 K CB -0.193 32.317 32.500 0.017 0.000 0.713 121 K HN 0.418 nan 8.250 nan 0.000 0.442 122 R N 0.461 120.966 120.500 0.009 0.000 2.092 122 R HA -0.027 4.311 4.340 -0.003 0.000 0.231 122 R C 2.082 178.383 176.300 0.002 0.000 1.119 122 R CA 0.933 57.037 56.100 0.006 0.000 0.970 122 R CB -0.134 30.170 30.300 0.006 0.000 0.864 122 R HN 0.140 nan 8.270 nan 0.000 0.440 123 L N -0.592 120.632 121.223 0.002 0.000 2.554 123 L HA 0.164 4.502 4.340 -0.003 0.000 0.226 123 L C 1.103 177.972 176.870 -0.002 0.000 1.137 123 L CA 0.461 55.301 54.840 0.001 0.000 0.863 123 L CB 0.083 42.144 42.059 0.004 0.000 0.985 123 L HN 0.463 nan 8.230 nan 0.000 0.451 124 G N 0.720 109.520 108.800 -0.001 0.000 2.147 124 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.244 124 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.244 124 G C 0.380 175.276 174.900 -0.007 0.000 1.005 124 G CA 0.453 45.551 45.100 -0.003 0.000 0.713 124 G HN 0.411 nan 8.290 nan 0.000 0.515 125 T N -1.830 112.719 114.554 -0.008 0.000 2.897 125 T HA 0.715 5.063 4.350 -0.003 0.000 0.278 125 T C 0.640 175.337 174.700 -0.006 0.000 0.981 125 T CA -1.005 61.085 62.100 -0.017 0.000 0.973 125 T CB 1.615 70.466 68.868 -0.029 0.000 1.092 125 T HN 0.508 nan 8.240 nan 0.000 0.543 126 L N 2.274 123.494 121.223 -0.005 0.000 2.456 126 L HA 0.220 4.559 4.340 -0.003 0.000 0.277 126 L C -1.497 175.387 176.870 0.023 0.000 1.124 126 L CA -1.732 53.114 54.840 0.010 0.000 0.880 126 L CB 0.733 42.802 42.059 0.017 0.000 1.192 126 L HN 0.579 nan 8.230 nan 0.000 0.463 127 P HA -0.120 nan 4.420 nan 0.000 0.219 127 P C 0.921 178.264 177.300 0.072 0.000 1.150 127 P CA 0.856 63.981 63.100 0.042 0.000 0.814 127 P CB 0.376 32.094 31.700 0.030 0.000 0.787 128 E N -0.462 119.770 120.200 0.053 0.000 2.150 128 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 128 E C 1.967 178.639 176.600 0.120 0.000 0.985 128 E CA 0.789 57.231 56.400 0.071 0.000 0.814 128 E CB -0.645 29.069 29.700 0.023 0.000 0.752 128 E HN 0.407 nan 8.360 nan 0.000 0.466 129 E N 0.349 120.602 120.200 0.088 0.000 2.077 129 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 129 E C 1.916 178.561 176.600 0.075 0.000 0.989 129 E CA 1.087 57.541 56.400 0.088 0.000 0.800 129 E CB -0.072 29.666 29.700 0.064 0.000 0.746 129 E HN 0.244 nan 8.360 nan 0.000 0.452 130 A N 0.603 123.460 122.820 0.061 0.000 1.930 130 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 130 A C 1.976 179.577 177.584 0.028 0.000 1.175 130 A CA 1.098 53.151 52.037 0.027 0.000 0.627 130 A CB -0.867 18.143 19.000 0.017 0.000 0.815 130 A HN 0.494 nan 8.150 nan 0.000 0.443 131 F N 1.388 121.309 119.950 -0.047 0.000 2.095 131 F HA -0.179 4.346 4.527 -0.003 0.000 0.298 131 F C 2.489 178.234 175.800 -0.092 0.000 1.104 131 F CA 2.345 60.303 58.000 -0.071 0.000 1.232 131 F CB -0.547 38.420 39.000 -0.054 0.000 0.987 131 F HN 0.208 nan 8.300 nan 0.000 0.475 132 T N -0.754 113.900 114.554 0.166 0.000 2.788 132 T HA -0.253 4.095 4.350 -0.003 0.000 0.268 132 T C 2.218 176.861 174.700 -0.094 0.000 1.044 132 T CA 1.393 63.526 62.100 0.056 0.000 1.139 132 T CB -1.094 67.850 68.868 0.127 0.000 0.867 132 T HN 0.543 nan 8.240 nan 0.000 0.454 133 C N 1.494 120.751 119.300 -0.072 0.000 2.413 133 C HA -0.014 4.444 4.460 -0.003 0.000 0.276 133 C C 3.087 178.009 174.990 -0.114 0.000 1.248 133 C CA 0.999 59.964 59.018 -0.090 0.000 1.742 133 C CB -1.469 26.237 27.740 -0.056 0.000 2.017 133 C HN 0.691 nan 8.230 nan 0.000 0.481 134 G N 0.638 109.318 108.800 -0.201 0.000 2.440 134 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.218 134 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.218 134 G C 1.419 176.237 174.900 -0.137 0.000 1.154 134 G CA 1.091 46.041 45.100 -0.249 0.000 0.767 134 G HN 0.465 nan 8.290 nan 0.000 0.552 135 I N 0.775 121.157 120.570 -0.313 0.000 2.264 135 I HA -0.088 4.080 4.170 -0.003 0.000 0.248 135 I C 2.633 178.761 176.117 0.018 0.000 1.111 135 I CA 1.036 62.209 61.300 -0.212 0.000 1.382 135 I CB -0.857 36.998 38.000 -0.242 0.000 1.060 135 I HN 0.180 nan 8.210 nan 0.000 0.418 136 L N 0.051 121.239 121.223 -0.058 0.000 2.509 136 L HA -0.075 4.263 4.340 -0.003 0.000 0.222 136 L C 2.576 179.409 176.870 -0.062 0.000 1.123 136 L CA 0.205 54.998 54.840 -0.078 0.000 0.856 136 L CB -0.713 41.202 42.059 -0.240 0.000 0.985 136 L HN 0.384 nan 8.230 nan 0.000 0.456 137 H N -1.653 117.347 119.070 -0.117 0.000 2.457 137 H HA -0.069 4.485 4.556 -0.003 0.000 0.294 137 H C 1.765 177.045 175.328 -0.080 0.000 1.064 137 H CA 1.454 57.439 56.048 -0.106 0.000 1.330 137 H CB 0.182 29.876 29.762 -0.113 0.000 1.395 137 H HN 0.162 nan 8.280 nan 0.000 0.541 138 S N -0.275 114.974 115.700 -0.752 0.000 2.554 138 S HA 0.293 4.761 4.470 -0.003 0.000 0.226 138 S C 1.843 176.351 174.600 -0.154 0.000 0.980 138 S CA -0.500 57.367 58.200 -0.556 0.000 0.939 138 S CB -0.140 62.560 63.200 -0.833 0.000 0.832 138 S HN 0.339 nan 8.310 nan 0.000 0.486 139 I N 1.116 121.609 120.570 -0.129 0.000 2.493 139 I HA -0.061 4.107 4.170 -0.003 0.000 0.254 139 I C 2.590 178.594 176.117 -0.188 0.000 1.160 139 I CA 1.105 62.327 61.300 -0.130 0.000 1.445 139 I CB -0.514 37.427 38.000 -0.098 0.000 1.086 139 I HN 0.421 nan 8.210 nan 0.000 0.433 140 G N 0.570 109.276 108.800 -0.156 0.000 2.450 140 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.220 140 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.220 140 G C 1.534 176.370 174.900 -0.106 0.000 1.130 140 G CA 0.813 45.837 45.100 -0.126 0.000 0.760 140 G HN 0.513 nan 8.290 nan 0.000 0.557 141 E N 0.229 120.363 120.200 -0.109 0.000 2.085 141 E HA -0.112 4.236 4.350 -0.003 0.000 0.194 141 E C 2.427 178.903 176.600 -0.206 0.000 0.994 141 E CA 0.708 57.056 56.400 -0.086 0.000 0.801 141 E CB -0.227 29.465 29.700 -0.013 0.000 0.743 141 E HN 0.489 nan 8.360 nan 0.000 0.453 142 L N 0.563 121.542 121.223 -0.407 0.000 2.056 142 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 142 L C 2.694 179.399 176.870 -0.274 0.000 1.078 142 L CA 0.728 55.246 54.840 -0.536 0.000 0.749 142 L CB -0.426 41.190 42.059 -0.738 0.000 0.901 142 L HN 0.235 nan 8.230 nan 0.000 0.433 143 L N -0.275 120.828 121.223 -0.199 0.000 2.046 143 L HA -0.222 4.116 4.340 -0.003 0.000 0.208 143 L C 2.530 179.364 176.870 -0.060 0.000 1.077 143 L CA 1.352 56.118 54.840 -0.124 0.000 0.747 143 L CB -0.375 41.608 42.059 -0.127 0.000 0.896 143 L HN 0.230 nan 8.230 nan 0.000 0.432 144 I N -0.920 119.629 120.570 -0.035 0.000 2.226 144 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 144 I C 2.466 178.587 176.117 0.006 0.000 1.100 144 I CA 1.013 62.323 61.300 0.016 0.000 1.374 144 I CB -0.267 37.750 38.000 0.030 0.000 1.057 144 I HN 0.014 nan 8.210 nan 0.000 0.413 145 V N 1.003 120.915 119.914 -0.003 0.000 2.343 145 V HA -0.311 3.807 4.120 -0.003 0.000 0.247 145 V C 2.029 178.129 176.094 0.010 0.000 1.051 145 V CA 2.193 64.512 62.300 0.032 0.000 1.036 145 V CB -0.869 31.016 31.823 0.103 0.000 0.654 145 V HN 0.484 nan 8.190 nan 0.000 0.451 146 N N -0.060 118.626 118.700 -0.025 0.000 2.270 146 N HA -0.088 4.650 4.740 -0.003 0.000 0.181 146 N C 1.826 177.334 175.510 -0.004 0.000 1.016 146 N CA 1.136 54.175 53.050 -0.018 0.000 0.870 146 N CB -0.129 38.334 38.487 -0.040 0.000 0.979 146 N HN 0.542 nan 8.380 nan 0.000 0.431 147 G N -0.549 108.250 108.800 -0.001 0.000 2.539 147 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.215 147 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.215 147 G C 0.348 175.261 174.900 0.022 0.000 1.141 147 G CA 0.389 45.497 45.100 0.013 0.000 0.806 147 G HN 0.163 nan 8.290 nan 0.000 0.533 148 D N -0.031 120.382 120.400 0.020 0.000 2.772 148 D HA 0.171 4.809 4.640 -0.003 0.000 0.326 148 D C -1.796 174.510 176.300 0.009 0.000 1.207 148 D CA -0.988 53.021 54.000 0.015 0.000 0.777 148 D CB 1.965 42.773 40.800 0.013 0.000 1.169 148 D HN 0.065 nan 8.370 nan 0.000 0.506 149 P HA -0.155 nan 4.420 nan 0.000 0.215 149 P C 1.425 178.729 177.300 0.007 0.000 1.153 149 P CA 0.966 64.074 63.100 0.013 0.000 0.853 149 P CB 0.492 32.200 31.700 0.013 0.000 0.788 150 A N -0.249 122.572 122.820 0.002 0.000 1.877 150 A HA -0.131 4.188 4.320 -0.003 0.000 0.216 150 A C 2.470 180.048 177.584 -0.009 0.000 1.186 150 A CA 1.924 53.959 52.037 -0.003 0.000 0.620 150 A CB -1.685 17.313 19.000 -0.004 0.000 0.822 150 A HN 0.036 nan 8.150 nan 0.000 0.443 151 V N 0.046 119.952 119.914 -0.013 0.000 2.287 151 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 151 V C 3.073 179.154 176.094 -0.022 0.000 1.053 151 V CA 2.070 64.355 62.300 -0.025 0.000 1.027 151 V CB -1.310 30.489 31.823 -0.039 0.000 0.646 151 V HN 0.631 nan 8.190 nan 0.000 0.447 152 A N -0.083 122.731 122.820 -0.010 0.000 1.908 152 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 152 A C 2.424 180.009 177.584 0.001 0.000 1.181 152 A CA 2.298 54.336 52.037 0.002 0.000 0.627 152 A CB -0.806 18.210 19.000 0.025 0.000 0.818 152 A HN 0.599 nan 8.150 nan 0.000 0.445 153 A N -1.208 121.612 122.820 -0.001 0.000 1.898 153 A HA -0.067 4.252 4.320 -0.003 0.000 0.216 153 A C 2.296 179.872 177.584 -0.013 0.000 1.181 153 A CA 2.230 54.263 52.037 -0.008 0.000 0.620 153 A CB -1.266 17.729 19.000 -0.007 0.000 0.819 153 A HN 0.427 nan 8.150 nan 0.000 0.442 154 T N 0.400 114.946 114.554 -0.015 0.000 2.759 154 T HA -0.108 4.240 4.350 -0.003 0.000 0.269 154 T C 1.766 176.454 174.700 -0.020 0.000 1.042 154 T CA 1.557 63.646 62.100 -0.018 0.000 1.140 154 T CB -0.411 68.445 68.868 -0.020 0.000 0.864 154 T HN 0.436 nan 8.240 nan 0.000 0.455 155 I N 0.871 121.428 120.570 -0.022 0.000 2.202 155 I HA -0.151 4.018 4.170 -0.003 0.000 0.242 155 I C 2.677 178.784 176.117 -0.017 0.000 1.091 155 I CA 0.923 62.209 61.300 -0.023 0.000 1.368 155 I CB -0.335 37.648 38.000 -0.028 0.000 1.058 155 I HN 0.167 nan 8.210 nan 0.000 0.410 156 S N 0.752 116.444 115.700 -0.013 0.000 2.382 156 S HA -0.164 4.304 4.470 -0.003 0.000 0.228 156 S C 2.227 176.817 174.600 -0.017 0.000 1.027 156 S CA 1.315 59.506 58.200 -0.015 0.000 0.991 156 S CB -0.324 62.864 63.200 -0.020 0.000 0.823 156 S HN 0.544 nan 8.310 nan 0.000 0.469 157 A N 1.503 124.312 122.820 -0.018 0.000 1.902 157 A HA 0.130 4.448 4.320 -0.003 0.000 0.217 157 A C 2.350 179.925 177.584 -0.015 0.000 1.181 157 A CA 1.641 53.668 52.037 -0.017 0.000 0.623 157 A CB -1.024 17.966 19.000 -0.016 0.000 0.818 157 A HN 0.512 nan 8.150 nan 0.000 0.443 158 A N -0.549 122.261 122.820 -0.016 0.000 1.902 158 A HA 0.010 4.328 4.320 -0.003 0.000 0.217 158 A C 2.189 179.765 177.584 -0.013 0.000 1.181 158 A CA 1.716 53.743 52.037 -0.015 0.000 0.623 158 A CB -0.902 18.087 19.000 -0.018 0.000 0.818 158 A HN 0.396 nan 8.150 nan 0.000 0.443 159 V N -0.073 119.834 119.914 -0.013 0.000 2.490 159 V HA -0.244 3.874 4.120 -0.003 0.000 0.250 159 V C 2.974 179.064 176.094 -0.008 0.000 1.061 159 V CA 1.781 64.076 62.300 -0.009 0.000 1.064 159 V CB -1.152 30.667 31.823 -0.007 0.000 0.670 159 V HN 0.606 nan 8.190 nan 0.000 0.461 160 A N -0.564 122.250 122.820 -0.010 0.000 2.070 160 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 160 A C 1.704 179.283 177.584 -0.008 0.000 1.159 160 A CA 1.732 53.763 52.037 -0.010 0.000 0.656 160 A CB -0.351 18.641 19.000 -0.014 0.000 0.800 160 A HN 0.527 nan 8.150 nan 0.000 0.453 161 D N -1.588 118.807 120.400 -0.009 0.000 2.342 161 D HA 0.334 4.972 4.640 -0.003 0.000 0.221 161 D C 1.219 177.515 176.300 -0.006 0.000 1.101 161 D CA 0.975 54.970 54.000 -0.008 0.000 0.837 161 D CB 0.297 41.092 40.800 -0.009 0.000 0.938 161 D HN 0.535 nan 8.370 nan 0.000 0.508 162 G N 0.180 108.977 108.800 -0.005 0.000 2.179 162 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.220 162 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.220 162 G C 0.607 175.504 174.900 -0.004 0.000 0.990 162 G CA -0.008 45.090 45.100 -0.003 0.000 0.646 162 G HN 0.562 nan 8.290 nan 0.000 0.517 163 A N 0.140 122.956 122.820 -0.008 0.000 2.366 163 A HA 0.523 4.841 4.320 -0.003 0.000 0.249 163 A C 0.362 177.940 177.584 -0.010 0.000 1.084 163 A CA 0.445 52.476 52.037 -0.011 0.000 0.794 163 A CB 0.391 19.382 19.000 -0.015 0.000 1.034 163 A HN 0.399 nan 8.150 nan 0.000 0.491 164 D N 0.513 120.905 120.400 -0.013 0.000 2.317 164 D HA 0.077 4.715 4.640 -0.003 0.000 0.252 164 D C 1.221 177.508 176.300 -0.020 0.000 1.174 164 D CA -0.168 53.823 54.000 -0.014 0.000 0.866 164 D CB 0.654 41.443 40.800 -0.019 0.000 1.127 164 D HN 0.626 nan 8.370 nan 0.000 0.467 165 R N 3.835 124.326 120.500 -0.014 0.000 2.083 165 R HA -0.178 4.160 4.340 -0.003 0.000 0.237 165 R C 1.377 177.658 176.300 -0.031 0.000 1.137 165 R CA 1.478 57.568 56.100 -0.017 0.000 0.951 165 R CB 0.079 30.378 30.300 -0.001 0.000 0.851 165 R HN 0.496 nan 8.270 nan 0.000 0.434 166 N N 0.628 119.307 118.700 -0.035 0.000 2.188 166 N HA -0.104 4.634 4.740 -0.003 0.000 0.184 166 N C 0.951 176.419 175.510 -0.071 0.000 1.018 166 N CA 0.830 53.847 53.050 -0.054 0.000 0.858 166 N CB -0.252 38.196 38.487 -0.065 0.000 0.989 166 N HN 0.199 nan 8.380 nan 0.000 0.426 170 K N 1.677 121.988 120.400 -0.148 0.000 2.063 170 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 170 K C 1.735 178.266 176.600 -0.116 0.000 1.048 170 K CA 1.768 57.976 56.287 -0.131 0.000 0.928 170 K CB 0.057 32.507 32.500 -0.084 0.000 0.713 170 K HN 0.134 nan 8.250 nan 0.000 0.442 171 E N 0.241 120.385 120.200 -0.094 0.000 2.051 171 E HA -0.187 4.161 4.350 -0.003 0.000 0.192 171 E C 1.967 178.515 176.600 -0.087 0.000 0.991 171 E CA 1.146 57.501 56.400 -0.075 0.000 0.799 171 E CB 0.002 29.667 29.700 -0.058 0.000 0.748 171 E HN 0.284 nan 8.360 nan 0.000 0.449 172 L N -0.004 121.152 121.223 -0.110 0.000 2.416 172 L HA 0.027 4.365 4.340 -0.003 0.000 0.216 172 L C 2.038 178.819 176.870 -0.148 0.000 1.098 172 L CA 0.320 55.096 54.840 -0.106 0.000 0.840 172 L CB 0.156 42.159 42.059 -0.092 0.000 0.981 172 L HN 0.099 nan 8.230 nan 0.000 0.462 173 L N -1.591 119.482 121.223 -0.251 0.000 2.609 173 L HA 0.342 4.680 4.340 -0.003 0.000 0.230 173 L C 1.498 178.144 176.870 -0.374 0.000 1.064 173 L CA 0.643 55.237 54.840 -0.410 0.000 0.873 173 L CB 0.213 41.769 42.059 -0.838 0.000 1.139 173 L HN 0.306 nan 8.230 nan 0.000 0.490 174 G N 0.291 108.934 108.800 -0.262 0.000 2.176 174 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.253 174 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.253 174 G C -0.011 174.885 174.900 -0.007 0.000 0.979 174 G CA 0.449 45.496 45.100 -0.089 0.000 0.641 174 G HN 0.434 nan 8.290 nan 0.000 0.530 175 Y N -0.912 119.364 120.300 -0.040 0.000 2.670 175 Y HA 0.699 5.247 4.550 -0.003 0.000 0.334 175 Y C -0.553 175.312 175.900 -0.057 0.000 1.185 175 Y CA -1.508 56.561 58.100 -0.052 0.000 1.053 175 Y CB 0.382 38.808 38.460 -0.057 0.000 1.298 175 Y HN 0.241 nan 8.280 nan 0.000 0.459 176 D N -0.817 119.659 120.400 0.127 0.000 2.525 176 D HA 0.251 4.889 4.640 -0.003 0.000 0.249 176 D C 0.216 176.590 176.300 0.123 0.000 1.072 176 D CA -0.548 53.479 54.000 0.045 0.000 1.067 176 D CB 0.755 41.539 40.800 -0.027 0.000 1.282 176 D HN 0.726 nan 8.370 nan 0.000 0.587 177 N N -0.363 118.365 118.700 0.047 0.000 2.289 177 N HA -0.158 4.580 4.740 -0.003 0.000 0.184 177 N C 1.589 177.097 175.510 -0.004 0.000 1.016 177 N CA 1.388 54.457 53.050 0.032 0.000 0.872 177 N CB -0.271 38.220 38.487 0.006 0.000 0.973 177 N HN 0.397 nan 8.380 nan 0.000 0.433 178 A N 0.731 123.546 122.820 -0.007 0.000 1.897 178 A HA -0.096 4.222 4.320 -0.003 0.000 0.215 178 A C 2.100 179.649 177.584 -0.057 0.000 1.181 178 A CA 1.267 53.288 52.037 -0.026 0.000 0.620 178 A CB -0.548 18.445 19.000 -0.010 0.000 0.821 178 A HN 0.422 nan 8.150 nan 0.000 0.443 179 E N -0.618 119.554 120.200 -0.046 0.000 2.047 179 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 179 E C 1.918 178.443 176.600 -0.125 0.000 0.987 179 E CA 1.137 57.488 56.400 -0.081 0.000 0.799 179 E CB -0.199 29.481 29.700 -0.034 0.000 0.752 179 E HN 0.678 nan 8.360 nan 0.000 0.449 180 I N 0.567 121.069 120.570 -0.113 0.000 2.439 180 I HA -0.115 4.053 4.170 -0.003 0.000 0.251 180 I C 2.197 178.201 176.117 -0.189 0.000 1.139 180 I CA 0.895 62.067 61.300 -0.214 0.000 1.438 180 I CB -0.095 37.766 38.000 -0.232 0.000 1.085 180 I HN 0.096 nan 8.210 nan 0.000 0.427 181 G N 0.235 108.948 108.800 -0.145 0.000 2.422 181 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.218 181 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.218 181 G C 1.734 176.534 174.900 -0.165 0.000 1.146 181 G CA 0.719 45.720 45.100 -0.165 0.000 0.769 181 G HN 0.528 nan 8.290 nan 0.000 0.547 182 A N 0.385 123.126 122.820 -0.132 0.000 1.898 182 A HA 0.089 4.407 4.320 -0.003 0.000 0.216 182 A C 2.349 179.858 177.584 -0.126 0.000 1.181 182 A CA 1.571 53.541 52.037 -0.111 0.000 0.620 182 A CB -0.458 18.484 19.000 -0.097 0.000 0.819 182 A HN 0.395 nan 8.150 nan 0.000 0.442 183 L N -0.797 120.327 121.223 -0.164 0.000 2.042 183 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 183 L C 2.285 179.040 176.870 -0.192 0.000 1.076 183 L CA 1.888 56.623 54.840 -0.176 0.000 0.749 183 L CB -0.489 41.438 42.059 -0.219 0.000 0.893 183 L HN 0.392 nan 8.230 nan 0.000 0.432 184 L N -0.327 120.733 121.223 -0.271 0.000 1.994 184 L HA -0.135 4.204 4.340 -0.003 0.000 0.208 184 L C 2.539 179.191 176.870 -0.363 0.000 1.071 184 L CA 2.166 56.733 54.840 -0.455 0.000 0.745 184 L CB -1.099 40.591 42.059 -0.615 0.000 0.892 184 L HN 0.270 nan 8.230 nan 0.000 0.431 185 A N -1.157 121.548 122.820 -0.191 0.000 1.908 185 A HA -0.314 4.004 4.320 -0.003 0.000 0.218 185 A C 2.330 180.044 177.584 0.217 0.000 1.181 185 A CA 1.998 54.076 52.037 0.067 0.000 0.627 185 A CB -0.771 18.208 19.000 -0.036 0.000 0.818 185 A HN 0.685 nan 8.150 nan 0.000 0.445 186 Q N -0.630 119.211 119.800 0.068 0.000 2.050 186 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 186 Q C 2.329 178.383 176.000 0.090 0.000 0.980 186 Q CA 1.872 57.718 55.803 0.071 0.000 0.840 186 Q CB -0.241 28.494 28.738 -0.004 0.000 0.898 186 Q HN 0.618 nan 8.270 nan 0.000 0.424 187 S N -0.721 115.009 115.700 0.050 0.000 2.399 187 S HA -0.122 4.346 4.470 -0.003 0.000 0.231 187 S C 0.915 175.691 174.600 0.293 0.000 1.022 187 S CA 0.923 59.186 58.200 0.106 0.000 0.983 187 S CB -0.225 62.994 63.200 0.031 0.000 0.803 187 S HN 0.594 nan 8.310 nan 0.000 0.480 188 W N 1.867 123.216 121.300 0.082 0.000 3.345 188 W HA 0.429 5.087 4.660 -0.003 0.000 0.282 188 W C 0.624 177.083 176.519 -0.100 0.000 1.302 188 W CA -0.617 56.765 57.345 0.062 0.000 1.724 188 W CB -0.950 28.639 29.460 0.215 0.000 1.104 188 W HN 0.329 nan 8.180 nan 0.000 0.694 189 K N -1.494 118.992 120.400 0.143 0.000 3.251 189 K HA -0.233 4.085 4.320 -0.003 0.000 0.282 189 K C -0.164 176.346 176.600 -0.149 0.000 1.201 189 K CA 0.213 56.489 56.287 -0.019 0.000 0.827 189 K CB -2.348 30.110 32.500 -0.070 0.000 1.286 189 K HN -0.015 nan 8.250 nan 0.000 0.503 190 F N 1.574 121.588 119.950 0.106 0.000 2.378 190 F HA 0.106 4.631 4.527 -0.003 0.000 0.319 190 F C 1.956 177.785 175.800 0.050 0.000 1.155 190 F CA 0.124 58.175 58.000 0.084 0.000 1.157 190 F CB 0.433 39.492 39.000 0.099 0.000 1.252 190 F HN 0.056 nan 8.300 nan 0.000 0.550 191 T N -0.679 114.021 114.554 0.243 0.000 2.900 191 T HA 0.129 4.477 4.350 -0.003 0.000 0.307 191 T C -1.974 172.773 174.700 0.078 0.000 1.065 191 T CA -1.367 60.801 62.100 0.114 0.000 1.105 191 T CB 0.935 69.868 68.868 0.108 0.000 0.979 191 T HN 0.279 nan 8.240 nan 0.000 0.544 192 P HA -0.135 nan 4.420 nan 0.000 0.218 192 P C 1.486 178.770 177.300 -0.026 0.000 1.148 192 P CA 1.179 64.250 63.100 -0.048 0.000 0.822 192 P CB -0.083 31.541 31.700 -0.125 0.000 0.784 193 H N -0.796 118.304 119.070 0.051 0.000 2.319 193 H HA -0.061 4.493 4.556 -0.003 0.000 0.299 193 H C 2.096 177.444 175.328 0.032 0.000 1.092 193 H CA 1.110 57.178 56.048 0.034 0.000 1.302 193 H CB -1.089 28.691 29.762 0.031 0.000 1.373 193 H HN 0.142 nan 8.280 nan 0.000 0.497 194 L N -0.146 121.184 121.223 0.179 0.000 1.994 194 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 194 L C 2.745 179.652 176.870 0.061 0.000 1.071 194 L CA 0.850 55.751 54.840 0.102 0.000 0.745 194 L CB -0.534 41.591 42.059 0.111 0.000 0.892 194 L HN 0.055 nan 8.230 nan 0.000 0.431 195 V N 0.145 120.101 119.914 0.070 0.000 2.282 195 V HA -0.366 3.752 4.120 -0.003 0.000 0.249 195 V C 2.552 178.673 176.094 0.044 0.000 1.057 195 V CA 2.209 64.531 62.300 0.038 0.000 1.032 195 V CB -0.620 31.224 31.823 0.035 0.000 0.645 195 V HN 0.466 nan 8.190 nan 0.000 0.447 196 K N 0.065 120.515 120.400 0.082 0.000 2.148 196 K HA -0.109 4.209 4.320 -0.003 0.000 0.204 196 K C 2.165 178.855 176.600 0.150 0.000 1.050 196 K CA 1.385 57.760 56.287 0.147 0.000 0.942 196 K CB -0.492 32.093 32.500 0.142 0.000 0.724 196 K HN 0.498 nan 8.250 nan 0.000 0.446 197 G N 1.622 110.469 108.800 0.077 0.000 2.421 197 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.216 197 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.216 197 G C 1.490 176.412 174.900 0.038 0.000 1.171 197 G CA 1.022 46.142 45.100 0.033 0.000 0.775 197 G HN 0.254 nan 8.290 nan 0.000 0.543 198 I N 0.348 120.931 120.570 0.022 0.000 2.163 198 I HA -0.253 3.915 4.170 -0.003 0.000 0.243 198 I C 2.865 178.980 176.117 -0.002 0.000 1.085 198 I CA 1.669 62.974 61.300 0.009 0.000 1.347 198 I CB -0.366 37.619 38.000 -0.026 0.000 1.044 198 I HN 0.258 nan 8.210 nan 0.000 0.408 199 Q N 0.823 120.607 119.800 -0.027 0.000 2.112 199 Q HA -0.221 4.117 4.340 -0.003 0.000 0.206 199 Q C 1.605 177.458 176.000 -0.246 0.000 0.987 199 Q CA 1.976 57.690 55.803 -0.148 0.000 0.858 199 Q CB -0.012 28.611 28.738 -0.191 0.000 0.905 199 Q HN 0.474 nan 8.270 nan 0.000 0.420 200 F N 0.721 120.644 119.950 -0.045 0.000 2.641 200 F HA 0.109 4.634 4.527 -0.003 0.000 0.302 200 F C 1.935 177.719 175.800 -0.027 0.000 1.098 200 F CA 0.002 57.934 58.000 -0.112 0.000 1.318 200 F CB 0.210 39.063 39.000 -0.245 0.000 1.035 200 F HN 0.227 nan 8.300 nan 0.000 0.551 201 Q N -0.188 119.684 119.800 0.120 0.000 2.197 201 Q HA -0.227 4.111 4.340 -0.003 0.000 0.207 201 Q C 0.975 177.051 176.000 0.126 0.000 0.984 201 Q CA 1.887 57.744 55.803 0.091 0.000 0.869 201 Q CB -0.382 28.397 28.738 0.069 0.000 0.906 201 Q HN 0.271 nan 8.270 nan 0.000 0.426 202 N N 0.531 119.348 118.700 0.195 0.000 2.373 202 N HA -0.021 4.717 4.740 -0.003 0.000 0.181 202 N C -0.275 175.407 175.510 0.287 0.000 1.082 202 N CA 0.650 53.809 53.050 0.181 0.000 0.885 202 N CB 0.484 39.027 38.487 0.092 0.000 0.977 202 N HN 0.576 nan 8.380 nan 0.000 0.462 203 H N -1.756 117.379 119.070 0.109 0.000 2.514 203 H HA 0.344 4.898 4.556 -0.003 0.000 0.226 203 H C -2.494 172.965 175.328 0.217 0.000 1.421 203 H CA -1.880 54.257 56.048 0.149 0.000 1.394 203 H CB 0.556 30.402 29.762 0.141 0.000 1.701 203 H HN -0.110 nan 8.280 nan 0.000 0.515 204 P HA -0.137 nan 4.420 nan 0.000 0.218 204 P C 0.994 178.333 177.300 0.065 0.000 1.149 204 P CA 1.045 64.158 63.100 0.022 0.000 0.817 204 P CB 0.550 32.272 31.700 0.037 0.000 0.785 205 K N -0.306 120.199 120.400 0.176 0.000 2.439 205 K HA 0.049 4.367 4.320 -0.003 0.000 0.197 205 K C 2.139 178.789 176.600 0.083 0.000 1.041 205 K CA 0.664 57.058 56.287 0.179 0.000 0.970 205 K CB -0.240 32.332 32.500 0.121 0.000 0.773 205 K HN 0.088 nan 8.250 nan 0.000 0.479 206 S N 1.214 116.940 115.700 0.043 0.000 2.428 206 S HA -0.007 4.461 4.470 -0.003 0.000 0.230 206 S C 0.915 175.422 174.600 -0.156 0.000 1.014 206 S CA 0.269 58.485 58.200 0.027 0.000 0.957 206 S CB -0.007 63.286 63.200 0.155 0.000 0.784 206 S HN 0.383 nan 8.310 nan 0.000 0.499 207 A N 1.784 124.291 122.820 -0.522 0.000 2.511 207 A HA 0.375 4.693 4.320 -0.003 0.000 0.242 207 A C 0.132 177.478 177.584 -0.398 0.000 1.069 207 A CA 0.086 51.531 52.037 -0.987 0.000 0.763 207 A CB 0.078 18.242 19.000 -1.393 0.000 1.001 207 A HN 0.211 nan 8.150 nan 0.000 0.498 208 E N 2.988 123.012 120.200 -0.294 0.000 2.255 208 E HA 0.524 4.872 4.350 -0.003 0.000 0.256 208 E C -2.304 174.241 176.600 -0.092 0.000 0.887 208 E CA -1.630 54.698 56.400 -0.120 0.000 0.782 208 E CB 0.935 30.604 29.700 -0.052 0.000 1.214 208 E HN 0.601 nan 8.360 nan 0.000 0.417 209 P HA 0.076 nan 4.420 nan 0.000 0.273 209 P C -0.643 176.614 177.300 -0.072 0.000 1.250 209 P CA -0.379 62.700 63.100 -0.036 0.000 0.793 209 P CB 0.296 31.995 31.700 -0.002 0.000 1.011 210 Y N 0.581 120.793 120.300 -0.146 0.000 2.610 210 Y HA 0.094 4.642 4.550 -0.003 0.000 0.332 210 Y C 0.856 176.669 175.900 -0.145 0.000 1.201 210 Y CA 0.500 58.498 58.100 -0.169 0.000 1.465 210 Y CB 0.435 38.827 38.460 -0.114 0.000 1.283 210 Y HN 0.305 nan 8.280 nan 0.000 0.563 211 S N 5.746 121.000 115.700 -0.743 0.000 2.420 211 S HA 0.254 4.722 4.470 -0.003 0.000 0.313 211 S C 0.720 174.906 174.600 -0.690 0.000 1.079 211 S CA -0.737 57.150 58.200 -0.521 0.000 1.104 211 S CB 0.510 63.488 63.200 -0.370 0.000 0.969 211 S HN 0.882 nan 8.310 nan 0.000 0.471 212 K N 3.798 124.034 120.400 -0.274 0.000 2.097 212 K HA -0.053 4.265 4.320 -0.003 0.000 0.206 212 K C 1.671 178.200 176.600 -0.119 0.000 1.049 212 K CA 1.427 57.660 56.287 -0.091 0.000 0.933 212 K CB -0.244 32.267 32.500 0.019 0.000 0.717 212 K HN 0.622 nan 8.250 nan 0.000 0.442 213 L N 0.475 121.623 121.223 -0.124 0.000 2.046 213 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 213 L C 2.580 179.391 176.870 -0.098 0.000 1.077 213 L CA 1.162 55.950 54.840 -0.087 0.000 0.747 213 L CB -0.561 41.467 42.059 -0.051 0.000 0.896 213 L HN 0.229 nan 8.230 nan 0.000 0.432 214 A N 0.098 122.834 122.820 -0.141 0.000 1.933 214 A HA 0.008 4.326 4.320 -0.003 0.000 0.218 214 A C 1.635 179.156 177.584 -0.104 0.000 1.175 214 A CA 1.179 53.154 52.037 -0.104 0.000 0.628 214 A CB -1.168 17.776 19.000 -0.093 0.000 0.814 214 A HN 0.389 nan 8.150 nan 0.000 0.444 221 K N 0.359 120.704 120.400 -0.093 0.000 2.057 221 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 221 K C 2.164 178.792 176.600 0.046 0.000 1.049 221 K CA 1.801 58.065 56.287 -0.039 0.000 0.931 221 K CB -0.085 32.396 32.500 -0.031 0.000 0.714 221 K HN 0.629 nan 8.250 nan 0.000 0.440 222 Q N 0.941 120.765 119.800 0.040 0.000 2.119 222 Q HA -0.114 4.224 4.340 -0.003 0.000 0.201 222 Q C 2.010 178.130 176.000 0.199 0.000 0.972 222 Q CA 1.171 57.034 55.803 0.100 0.000 0.847 222 Q CB 0.051 28.813 28.738 0.040 0.000 0.903 222 Q HN 0.296 nan 8.270 nan 0.000 0.433 223 I N 0.382 121.014 120.570 0.104 0.000 2.179 223 I HA -0.265 3.903 4.170 -0.003 0.000 0.242 223 I C 2.398 178.794 176.117 0.465 0.000 1.088 223 I CA 1.011 62.462 61.300 0.251 0.000 1.357 223 I CB -0.414 37.632 38.000 0.076 0.000 1.051 223 I HN 0.271 nan 8.210 nan 0.000 0.409 224 A N 0.677 123.641 122.820 0.241 0.000 1.898 224 A HA -0.125 4.193 4.320 -0.003 0.000 0.216 224 A C 2.525 180.260 177.584 0.251 0.000 1.181 224 A CA 1.796 53.955 52.037 0.204 0.000 0.620 224 A CB -0.793 18.253 19.000 0.078 0.000 0.819 224 A HN 0.428 nan 8.150 nan 0.000 0.442 225 A N -0.589 122.366 122.820 0.225 0.000 1.898 225 A HA -0.098 4.220 4.320 -0.003 0.000 0.216 225 A C 1.498 179.221 177.584 0.231 0.000 1.181 225 A CA 1.816 53.970 52.037 0.194 0.000 0.620 225 A CB -0.283 18.810 19.000 0.155 0.000 0.819 225 A HN 0.396 nan 8.150 nan 0.000 0.442 226 D N -2.257 118.341 120.400 0.329 0.000 2.398 226 D HA -0.001 4.637 4.640 -0.003 0.000 0.210 226 D C 1.242 177.625 176.300 0.137 0.000 1.094 226 D CA -0.425 53.722 54.000 0.245 0.000 0.839 226 D CB -0.289 40.698 40.800 0.312 0.000 0.963 226 D HN 0.650 nan 8.370 nan 0.000 0.506 227 W N 2.058 123.421 121.300 0.106 0.000 2.304 227 W HA -0.209 4.449 4.660 -0.003 0.000 0.315 227 W C 0.438 176.823 176.519 -0.223 0.000 1.233 227 W CA 1.257 58.572 57.345 -0.050 0.000 1.261 227 W CB 0.088 29.604 29.460 0.093 0.000 1.150 227 W HN -0.068 nan 8.180 nan 0.000 0.494 228 D N 0.007 120.471 120.400 0.106 0.000 2.371 228 D HA -0.083 4.555 4.640 -0.003 0.000 0.221 228 D C 1.658 177.870 176.300 -0.146 0.000 0.986 228 D CA 0.991 54.984 54.000 -0.012 0.000 0.899 228 D CB -0.145 40.722 40.800 0.110 0.000 0.902 228 D HN 0.346 nan 8.370 nan 0.000 0.530 229 K N -0.117 120.155 120.400 -0.214 0.000 2.393 229 K HA 0.106 4.424 4.320 -0.003 0.000 0.193 229 K C 0.396 176.772 176.600 -0.372 0.000 1.026 229 K CA 0.169 56.317 56.287 -0.231 0.000 1.064 229 K CB 1.266 33.663 32.500 -0.172 0.000 0.833 229 K HN 0.021 nan 8.250 nan 0.000 0.521 230 I N 2.857 123.074 120.570 -0.588 0.000 2.378 230 I HA 0.262 4.430 4.170 -0.003 0.000 0.291 230 I C -2.472 173.321 176.117 -0.541 0.000 0.992 230 I CA -3.436 57.444 61.300 -0.700 0.000 1.154 230 I CB 0.824 38.052 38.000 -1.286 0.000 1.315 230 I HN -0.228 nan 8.210 nan 0.000 0.448 231 P HA 0.131 nan 4.420 nan 0.000 0.267 231 P C 0.829 177.946 177.300 -0.304 0.000 1.200 231 P CA 0.242 63.177 63.100 -0.276 0.000 0.772 231 P CB 0.523 32.112 31.700 -0.186 0.000 0.855 232 D N 1.504 121.755 120.400 -0.248 0.000 2.309 232 D HA -0.164 4.475 4.640 -0.003 0.000 0.212 232 D C 0.864 177.075 176.300 -0.149 0.000 0.968 232 D CA 1.254 55.118 54.000 -0.226 0.000 0.882 232 D CB -0.609 40.109 40.800 -0.138 0.000 0.918 232 D HN 0.588 nan 8.370 nan 0.000 0.503 233 D N -1.357 118.971 120.400 -0.120 0.000 2.368 233 D HA 0.076 4.714 4.640 -0.003 0.000 0.218 233 D C 0.406 176.666 176.300 -0.068 0.000 1.112 233 D CA 0.021 53.976 54.000 -0.074 0.000 0.834 233 D CB 0.049 40.817 40.800 -0.054 0.000 0.953 233 D HN 0.546 nan 8.370 nan 0.000 0.505 234 E N -0.336 119.804 120.200 -0.099 0.000 3.105 234 E HA 0.212 4.560 4.350 -0.003 0.000 0.198 234 E C 0.912 177.493 176.600 -0.031 0.000 0.976 234 E CA -0.226 56.134 56.400 -0.067 0.000 1.219 234 E CB 0.791 30.435 29.700 -0.093 0.000 1.081 234 E HN -0.105 nan 8.360 nan 0.000 0.464 235 R N 0.079 120.569 120.500 -0.017 0.000 2.100 235 R HA 0.033 4.372 4.340 -0.003 0.000 0.220 235 R C 2.003 178.437 176.300 0.222 0.000 1.091 235 R CA 1.530 57.696 56.100 0.109 0.000 0.986 235 R CB -0.101 30.197 30.300 -0.004 0.000 0.888 235 R HN 0.007 nan 8.270 nan 0.000 0.444 236 T N -0.270 114.353 114.554 0.114 0.000 2.857 236 T HA -0.108 4.240 4.350 -0.003 0.000 0.266 236 T C 1.741 176.489 174.700 0.079 0.000 1.048 236 T CA 1.484 63.635 62.100 0.084 0.000 1.139 236 T CB -0.210 68.689 68.868 0.051 0.000 0.874 236 T HN 0.429 nan 8.240 nan 0.000 0.455 237 S N 0.365 116.119 115.700 0.090 0.000 2.402 237 S HA -0.128 4.340 4.470 -0.003 0.000 0.229 237 S C 1.757 176.441 174.600 0.139 0.000 1.021 237 S CA 0.670 58.920 58.200 0.084 0.000 0.974 237 S CB -0.826 62.413 63.200 0.065 0.000 0.800 237 S HN 0.708 nan 8.310 nan 0.000 0.484 238 W N 2.597 123.875 121.300 -0.035 0.000 2.355 238 W HA 0.079 4.739 4.660 -0.001 0.000 0.309 238 W C 1.757 178.272 176.519 -0.008 0.000 1.206 238 W CA 0.911 58.237 57.345 -0.031 0.000 1.284 238 W CB -0.686 28.738 29.460 -0.061 0.000 1.145 238 W HN 0.251 nan 8.180 nan 0.000 0.502 239 L N 0.831 121.974 121.223 -0.133 0.000 2.079 239 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 239 L C 2.745 179.511 176.870 -0.174 0.000 1.081 239 L CA 1.514 56.170 54.840 -0.307 0.000 0.752 239 L CB -1.464 40.502 42.059 -0.154 0.000 0.896 239 L HN 0.114 nan 8.230 nan 0.000 0.433 240 A N -0.311 122.469 122.820 -0.067 0.000 1.908 240 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 240 A C 2.232 179.787 177.584 -0.049 0.000 1.181 240 A CA 1.747 53.759 52.037 -0.042 0.000 0.627 240 A CB -0.460 18.535 19.000 -0.008 0.000 0.818 240 A HN 0.516 nan 8.150 nan 0.000 0.445 241 Q N -0.685 119.090 119.800 -0.041 0.000 2.119 241 Q HA -0.034 4.304 4.340 -0.003 0.000 0.201 241 Q C 1.992 177.954 176.000 -0.062 0.000 0.972 241 Q CA 1.366 57.155 55.803 -0.024 0.000 0.847 241 Q CB -0.273 28.482 28.738 0.028 0.000 0.903 241 Q HN 0.754 nan 8.270 nan 0.000 0.433 242 I N 0.692 121.173 120.570 -0.149 0.000 2.315 242 I HA -0.246 3.922 4.170 -0.003 0.000 0.248 242 I C 1.803 177.856 176.117 -0.106 0.000 1.117 242 I CA 0.909 62.109 61.300 -0.166 0.000 1.404 242 I CB -0.300 37.504 38.000 -0.326 0.000 1.071 242 I HN 0.232 nan 8.210 nan 0.000 0.419 243 N N 1.088 119.727 118.700 -0.103 0.000 2.060 243 N HA -0.216 4.522 4.740 -0.003 0.000 0.195 243 N C 1.874 177.358 175.510 -0.043 0.000 1.028 243 N CA 1.546 54.558 53.050 -0.064 0.000 0.861 243 N CB -0.100 38.352 38.487 -0.059 0.000 1.029 243 N HN 0.239 nan 8.380 nan 0.000 0.428 244 I N 0.147 120.693 120.570 -0.041 0.000 2.202 244 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 244 I C 2.753 178.862 176.117 -0.013 0.000 1.091 244 I CA 0.942 62.225 61.300 -0.029 0.000 1.368 244 I CB -0.774 37.214 38.000 -0.021 0.000 1.058 244 I HN 0.194 nan 8.210 nan 0.000 0.410 245 L N 0.351 121.570 121.223 -0.007 0.000 2.042 245 L HA -0.090 4.248 4.340 -0.003 0.000 0.210 245 L C 2.698 179.587 176.870 0.033 0.000 1.076 245 L CA 2.546 57.394 54.840 0.014 0.000 0.749 245 L CB -1.994 40.073 42.059 0.014 0.000 0.893 245 L HN 0.403 nan 8.230 nan 0.000 0.432 246 A N -1.668 121.167 122.820 0.025 0.000 2.016 246 A HA 0.367 4.685 4.320 -0.003 0.000 0.217 246 A C 2.345 180.004 177.584 0.125 0.000 1.162 246 A CA 1.444 53.522 52.037 0.068 0.000 0.662 246 A CB -0.669 18.357 19.000 0.043 0.000 0.812 246 A HN 2.276 nan 8.150 nan 0.000 0.450 247 G N -1.621 107.202 108.800 0.038 0.000 2.136 247 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.242 247 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.242 247 G C 0.035 174.845 174.900 -0.151 0.000 0.989 247 G CA 0.387 45.442 45.100 -0.076 0.000 0.682 247 G HN 0.769 nan 8.290 nan 0.000 0.522 248 I N -0.135 120.431 120.570 -0.007 0.000 2.460 248 I HA 0.584 4.752 4.170 -0.003 0.000 0.298 248 I C 0.406 176.501 176.117 -0.037 0.000 0.989 248 I CA -1.142 60.163 61.300 0.007 0.000 1.173 248 I CB 1.082 39.135 38.000 0.089 0.000 1.338 248 I HN 0.006 nan 8.210 nan 0.000 0.456 249 K N 6.523 126.895 120.400 -0.046 0.000 3.000 249 K HA 0.295 4.613 4.320 -0.003 0.000 0.239 249 K C -0.652 175.932 176.600 -0.026 0.000 1.269 249 K CA -0.440 55.821 56.287 -0.042 0.000 1.220 249 K CB 0.320 32.790 32.500 -0.051 0.000 1.645 249 K HN 0.404 nan 8.250 nan 0.000 0.423 250 V N 1.311 121.212 119.914 -0.021 0.000 3.083 250 V HA -0.145 3.973 4.120 -0.003 0.000 0.303 250 V C 0.879 176.964 176.094 -0.015 0.000 1.151 250 V CA 0.395 62.686 62.300 -0.015 0.000 1.275 250 V CB 0.291 32.102 31.823 -0.020 0.000 0.950 250 V HN 0.537 nan 8.190 nan 0.000 0.506 251 D N 2.761 123.156 120.400 -0.008 0.000 2.339 251 D HA 0.132 4.770 4.640 -0.003 0.000 0.256 251 D C 0.726 177.026 176.300 -0.000 0.000 1.214 251 D CA 0.054 54.052 54.000 -0.004 0.000 0.877 251 D CB 1.064 41.865 40.800 0.001 0.000 1.111 251 D HN 0.465 nan 8.370 nan 0.000 0.478 252 L N 2.904 124.126 121.223 -0.001 0.000 2.558 252 L HA 0.157 4.495 4.340 -0.003 0.000 0.225 252 L C 1.621 178.501 176.870 0.016 0.000 1.128 252 L CA -0.108 54.735 54.840 0.004 0.000 0.868 252 L CB 0.004 42.063 42.059 0.000 0.000 1.006 252 L HN 0.372 nan 8.230 nan 0.000 0.454 253 G N -0.258 108.551 108.800 0.014 0.000 2.335 253 G HA2 0.333 4.291 3.960 -0.003 0.000 0.268 253 G HA3 0.333 4.291 3.960 -0.003 0.000 0.268 253 G C 1.132 176.048 174.900 0.026 0.000 1.228 253 G CA 0.362 45.474 45.100 0.019 0.000 0.968 253 G HN 0.393 nan 8.290 nan 0.000 0.459 254 G N 1.698 110.518 108.800 0.034 0.000 2.168 254 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.263 254 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.263 254 G C 1.159 176.094 174.900 0.058 0.000 0.977 254 G CA 0.787 45.913 45.100 0.044 0.000 0.659 254 G HN 1.047 nan 8.290 nan 0.000 0.533 255 L N 0.750 122.007 121.223 0.057 0.000 2.044 255 L HA 0.489 4.827 4.340 -0.003 0.000 0.205 255 L C 2.986 179.926 176.870 0.117 0.000 1.075 255 L CA 2.973 57.855 54.840 0.070 0.000 0.747 255 L CB -0.978 41.109 42.059 0.047 0.000 0.903 255 L HN 0.628 nan 8.230 nan 0.000 0.435 256 A N -0.698 122.198 122.820 0.127 0.000 1.908 256 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 256 A C 2.165 179.877 177.584 0.212 0.000 1.181 256 A CA 1.980 54.133 52.037 0.193 0.000 0.627 256 A CB -0.650 18.434 19.000 0.140 0.000 0.818 256 A HN 0.629 nan 8.150 nan 0.000 0.445 257 E N -0.781 119.503 120.200 0.141 0.000 2.106 257 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 257 E C 2.064 178.744 176.600 0.134 0.000 0.984 257 E CA 1.329 57.807 56.400 0.130 0.000 0.806 257 E CB -0.106 29.646 29.700 0.086 0.000 0.750 257 E HN 0.532 nan 8.360 nan 0.000 0.458 258 K N 1.556 122.026 120.400 0.116 0.000 2.025 258 K HA -0.084 4.234 4.320 -0.003 0.000 0.207 258 K C 2.015 178.681 176.600 0.110 0.000 1.049 258 K CA 0.928 57.273 56.287 0.096 0.000 0.933 258 K CB -0.353 32.191 32.500 0.072 0.000 0.714 258 K HN 0.039 nan 8.250 nan 0.000 0.438 259 L N 0.114 121.430 121.223 0.154 0.000 2.083 259 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 259 L C 2.457 179.391 176.870 0.106 0.000 1.083 259 L CA 1.271 56.192 54.840 0.135 0.000 0.752 259 L CB -0.655 41.556 42.059 0.253 0.000 0.899 259 L HN 0.271 nan 8.230 nan 0.000 0.433 260 A N -0.262 122.747 122.820 0.315 0.000 1.933 260 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 260 A C 1.498 179.185 177.584 0.172 0.000 1.175 260 A CA 0.928 53.168 52.037 0.338 0.000 0.628 260 A CB -0.250 18.981 19.000 0.385 0.000 0.814 260 A HN 0.260 nan 8.150 nan 0.000 0.444 264 G N 3.678 112.058 108.800 -0.699 0.000 2.234 264 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.235 264 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.235 264 G C 0.978 175.765 174.900 -0.189 0.000 0.997 264 G CA 0.595 45.427 45.100 -0.447 0.000 0.623 264 G HN 0.578 nan 8.290 nan 0.000 0.514 265 Q N 0.617 120.345 119.800 -0.121 0.000 2.226 265 Q HA 0.161 4.499 4.340 -0.003 0.000 0.204 265 Q C 2.046 178.047 176.000 0.002 0.000 0.975 265 Q CA 0.783 56.565 55.803 -0.036 0.000 0.866 265 Q CB -0.127 28.614 28.738 0.004 0.000 0.915 265 Q HN 0.680 nan 8.270 nan 0.000 0.440 271 K N 0.418 120.783 120.400 -0.058 0.000 2.283 271 K HA 0.050 4.368 4.320 -0.003 0.000 0.202 271 K C 2.007 178.581 176.600 -0.044 0.000 1.048 271 K CA 0.814 57.084 56.287 -0.028 0.000 0.948 271 K CB 0.074 32.563 32.500 -0.019 0.000 0.742 271 K HN 0.165 nan 8.250 nan 0.000 0.458 272 Q N 0.450 120.200 119.800 -0.084 0.000 2.451 272 Q HA 0.053 4.391 4.340 -0.003 0.000 0.206 272 Q C 1.919 177.867 176.000 -0.086 0.000 0.947 272 Q CA 0.472 56.227 55.803 -0.079 0.000 0.937 272 Q CB 0.201 28.885 28.738 -0.090 0.000 1.025 272 Q HN 0.381 nan 8.270 nan 0.000 0.511 273 L N 0.142 121.302 121.223 -0.105 0.000 2.056 273 L HA -0.081 4.257 4.340 -0.003 0.000 0.207 273 L C 1.412 178.252 176.870 -0.051 0.000 1.078 273 L CA 0.617 55.394 54.840 -0.106 0.000 0.749 273 L CB -0.546 41.433 42.059 -0.134 0.000 0.901 273 L HN 0.036 nan 8.230 nan 0.000 0.433 274 A N 0.000 122.809 122.820 -0.019 0.000 2.254 274 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 274 A CA 0.000 52.037 52.037 0.001 0.000 0.836 274 A CB 0.000 19.011 19.000 0.019 0.000 0.831 274 A HN 0.000 nan 8.150 nan 0.000 0.486