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 3ndo_1_B DATA FIRST_RESID 3 DATA SEQUENCE DHTRAQVAAL VDHTLLKPEA TPSDVTALVD EAADLGVFAV CVSPPLVSVA DATA SEQUENCE AGVAPSGLAI AAVAGFPSGK HVPGIKATEA ELAVAAGATE IDMVIDVGAA DATA SEQUENCE LAGDLDAVSA DITAVRKAVR AATLKVIVES AALLEFSGEP LLADVCRVAR DATA SEQUENCE DAGADFVKTS TGFHPSGGAS VQAVEIMART VGERLGVKAS GGIRTAEQAA DATA SEQUENCE AMLDAGATRL GLSGSRAVLD GFGSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.020 176.300 -0.467 0.000 2.045 3 D CA 0.000 53.835 54.000 -0.276 0.000 0.868 3 D CB 0.000 40.582 40.800 -0.364 0.000 0.688 4 H N 1.265 120.369 119.070 0.057 0.000 3.078 4 H HA 0.525 5.080 4.556 -0.001 0.000 0.319 4 H C -0.099 175.222 175.328 -0.011 0.000 0.995 4 H CA 0.219 56.255 56.048 -0.020 0.000 1.417 4 H CB 1.317 31.050 29.762 -0.048 0.000 1.598 4 H HN 0.438 nan 8.280 nan 0.000 0.515 5 T N -0.944 113.634 114.554 0.040 0.000 2.882 5 T HA 0.173 4.523 4.350 -0.001 0.000 0.287 5 T C 1.511 176.183 174.700 -0.047 0.000 1.014 5 T CA -0.857 61.263 62.100 0.034 0.000 1.049 5 T CB 2.172 71.050 68.868 0.018 0.000 1.001 5 T HN 0.611 nan 8.240 nan 0.000 0.525 6 R N 0.813 121.331 120.500 0.030 0.000 2.091 6 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 6 R C 2.452 178.726 176.300 -0.043 0.000 1.136 6 R CA 1.677 57.784 56.100 0.012 0.000 0.959 6 R CB -1.026 29.322 30.300 0.081 0.000 0.856 6 R HN 0.855 nan 8.270 nan 0.000 0.437 7 A N 0.555 123.364 122.820 -0.019 0.000 1.930 7 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 7 A C 2.048 179.612 177.584 -0.034 0.000 1.175 7 A CA 1.294 53.320 52.037 -0.017 0.000 0.627 7 A CB -0.378 18.621 19.000 -0.002 0.000 0.815 7 A HN 0.492 nan 8.150 nan 0.000 0.443 8 Q N -0.501 119.268 119.800 -0.051 0.000 2.050 8 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 8 Q C 2.157 178.094 176.000 -0.106 0.000 0.980 8 Q CA 1.774 57.543 55.803 -0.058 0.000 0.840 8 Q CB -0.341 28.373 28.738 -0.039 0.000 0.898 8 Q HN 0.502 nan 8.270 nan 0.000 0.424 9 V N 0.868 120.653 119.914 -0.214 0.000 2.295 9 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 9 V C 2.266 178.274 176.094 -0.142 0.000 1.049 9 V CA 1.792 63.914 62.300 -0.297 0.000 1.024 9 V CB -1.056 30.359 31.823 -0.681 0.000 0.648 9 V HN 0.409 nan 8.190 nan 0.000 0.447 10 A N 0.194 122.962 122.820 -0.087 0.000 1.940 10 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 10 A C 2.312 179.911 177.584 0.025 0.000 1.176 10 A CA 1.975 54.000 52.037 -0.020 0.000 0.631 10 A CB -0.737 18.258 19.000 -0.009 0.000 0.814 10 A HN 0.621 nan 8.150 nan 0.000 0.446 11 A N -0.642 122.191 122.820 0.021 0.000 2.216 11 A HA 0.210 4.529 4.320 -0.001 0.000 0.214 11 A C 1.420 179.031 177.584 0.044 0.000 1.160 11 A CA 1.309 53.393 52.037 0.078 0.000 0.725 11 A CB -0.509 18.521 19.000 0.050 0.000 0.784 11 A HN 1.075 nan 8.150 nan 0.000 0.472 12 L N -3.668 117.542 121.223 -0.020 0.000 3.122 12 L HA 0.484 4.824 4.340 -0.001 0.000 0.274 12 L C -0.430 176.421 176.870 -0.031 0.000 1.222 12 L CA -0.373 54.413 54.840 -0.091 0.000 1.028 12 L CB -0.242 41.755 42.059 -0.104 0.000 1.386 12 L HN -0.167 nan 8.230 nan 0.000 0.578 13 V N 1.002 120.944 119.914 0.047 0.000 2.481 13 V HA 0.422 4.542 4.120 -0.001 0.000 0.286 13 V C -0.535 175.639 176.094 0.134 0.000 1.042 13 V CA -0.181 62.161 62.300 0.070 0.000 0.928 13 V CB 1.544 33.405 31.823 0.063 0.000 0.986 13 V HN 0.181 nan 8.190 nan 0.000 0.462 14 D N 2.439 122.900 120.400 0.102 0.000 2.412 14 D HA 0.251 4.891 4.640 -0.001 0.000 0.224 14 D C -0.322 176.045 176.300 0.113 0.000 1.093 14 D CA -0.210 53.851 54.000 0.102 0.000 0.850 14 D CB 0.666 41.488 40.800 0.037 0.000 1.046 14 D HN 0.591 nan 8.370 nan 0.000 0.507 15 H N 1.115 120.196 119.070 0.018 0.000 2.668 15 H HA 0.379 4.935 4.556 -0.001 0.000 0.303 15 H C -0.676 174.650 175.328 -0.002 0.000 1.074 15 H CA 0.150 56.204 56.048 0.010 0.000 1.406 15 H CB 0.481 30.248 29.762 0.010 0.000 1.442 15 H HN 0.051 nan 8.280 nan 0.000 0.482 16 T N 6.196 120.543 114.554 -0.345 0.000 2.876 16 T HA 0.428 4.778 4.350 -0.001 0.000 0.289 16 T C -1.195 173.361 174.700 -0.240 0.000 1.014 16 T CA -0.734 61.235 62.100 -0.219 0.000 0.986 16 T CB 1.224 70.034 68.868 -0.097 0.000 1.021 16 T HN 0.453 nan 8.240 nan 0.000 0.458 17 L N 3.737 124.865 121.223 -0.158 0.000 2.439 17 L HA 0.587 4.927 4.340 -0.001 0.000 0.270 17 L C -0.958 175.891 176.870 -0.036 0.000 0.972 17 L CA -0.249 54.539 54.840 -0.086 0.000 0.836 17 L CB 1.173 43.179 42.059 -0.089 0.000 1.255 17 L HN 0.726 nan 8.230 nan 0.000 0.404 18 L N 4.277 125.532 121.223 0.053 0.000 3.298 18 L HA 0.383 4.723 4.340 -0.001 0.000 0.296 18 L C 0.902 177.901 176.870 0.214 0.000 1.237 18 L CA -0.211 54.690 54.840 0.101 0.000 1.038 18 L CB 0.262 42.398 42.059 0.127 0.000 1.423 18 L HN 0.635 nan 8.230 nan 0.000 0.605 19 K N 0.919 121.432 120.400 0.188 0.000 2.436 19 K HA 0.194 4.514 4.320 -0.001 0.000 0.275 19 K C -1.825 174.843 176.600 0.112 0.000 0.999 19 K CA -0.780 55.625 56.287 0.197 0.000 0.980 19 K CB -0.743 31.834 32.500 0.128 0.000 0.919 19 K HN -0.140 nan 8.250 nan 0.000 0.484 20 P HA -0.228 nan 4.420 nan 0.000 0.216 20 P C 0.872 178.195 177.300 0.039 0.000 1.150 20 P CA 1.415 64.544 63.100 0.049 0.000 0.837 20 P CB 0.403 32.128 31.700 0.042 0.000 0.786 21 E N -0.476 119.752 120.200 0.047 0.000 2.494 21 E HA 0.102 4.451 4.350 -0.001 0.000 0.193 21 E C 0.393 177.008 176.600 0.026 0.000 1.074 21 E CA -0.113 56.307 56.400 0.033 0.000 0.867 21 E CB -0.572 29.149 29.700 0.034 0.000 0.924 21 E HN 0.032 nan 8.360 nan 0.000 0.502 22 A N 1.839 124.675 122.820 0.027 0.000 2.511 22 A HA 0.276 4.596 4.320 -0.001 0.000 0.242 22 A C 0.625 178.214 177.584 0.008 0.000 1.069 22 A CA 0.312 52.358 52.037 0.016 0.000 0.763 22 A CB 0.073 19.079 19.000 0.011 0.000 1.001 22 A HN 0.394 nan 8.150 nan 0.000 0.498 23 T N 0.100 114.657 114.554 0.005 0.000 2.948 23 T HA 0.599 4.948 4.350 -0.001 0.000 0.285 23 T C -2.147 172.552 174.700 -0.002 0.000 1.019 23 T CA -1.760 60.342 62.100 0.002 0.000 1.013 23 T CB 1.317 70.188 68.868 0.004 0.000 1.117 23 T HN 0.239 nan 8.240 nan 0.000 0.533 24 P HA -0.137 nan 4.420 nan 0.000 0.216 24 P C 1.926 179.224 177.300 -0.003 0.000 1.150 24 P CA 1.594 64.691 63.100 -0.005 0.000 0.837 24 P CB -0.118 31.579 31.700 -0.005 0.000 0.786 25 S N -1.279 114.422 115.700 0.000 0.000 2.402 25 S HA -0.156 4.314 4.470 -0.001 0.000 0.229 25 S C 1.669 176.272 174.600 0.005 0.000 1.021 25 S CA 1.289 59.491 58.200 0.003 0.000 0.974 25 S CB -1.237 61.965 63.200 0.004 0.000 0.800 25 S HN 0.065 nan 8.310 nan 0.000 0.484 26 D N 1.550 121.952 120.400 0.004 0.000 2.144 26 D HA -0.016 4.623 4.640 -0.001 0.000 0.199 26 D C 2.085 178.385 176.300 0.001 0.000 0.984 26 D CA 0.935 54.938 54.000 0.005 0.000 0.834 26 D CB -0.408 40.394 40.800 0.004 0.000 0.955 26 D HN 0.361 nan 8.370 nan 0.000 0.465 27 V N 1.294 121.205 119.914 -0.005 0.000 2.453 27 V HA -0.187 3.932 4.120 -0.001 0.000 0.247 27 V C 2.745 178.839 176.094 -0.001 0.000 1.048 27 V CA 2.045 64.339 62.300 -0.010 0.000 1.049 27 V CB -0.812 31.001 31.823 -0.018 0.000 0.672 27 V HN 0.362 nan 8.190 nan 0.000 0.457 28 T N -1.056 113.499 114.554 0.001 0.000 2.867 28 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 28 T C 1.899 176.607 174.700 0.014 0.000 1.057 28 T CA 1.415 63.517 62.100 0.004 0.000 1.136 28 T CB -0.381 68.488 68.868 0.002 0.000 0.874 28 T HN 0.428 nan 8.240 nan 0.000 0.466 29 A N 1.399 124.230 122.820 0.018 0.000 1.930 29 A HA 0.183 4.503 4.320 -0.001 0.000 0.217 29 A C 2.306 179.922 177.584 0.053 0.000 1.175 29 A CA 1.393 53.447 52.037 0.029 0.000 0.627 29 A CB -0.897 18.119 19.000 0.027 0.000 0.815 29 A HN 0.485 nan 8.150 nan 0.000 0.443 30 L N -0.102 121.151 121.223 0.051 0.000 2.046 30 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 30 L C 2.369 179.315 176.870 0.127 0.000 1.077 30 L CA 1.874 56.769 54.840 0.091 0.000 0.747 30 L CB -0.350 41.708 42.059 -0.001 0.000 0.896 30 L HN 0.157 nan 8.230 nan 0.000 0.432 31 V N -0.257 119.693 119.914 0.061 0.000 2.358 31 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 31 V C 2.232 178.348 176.094 0.035 0.000 1.047 31 V CA 1.889 64.216 62.300 0.044 0.000 1.035 31 V CB -0.813 31.017 31.823 0.012 0.000 0.658 31 V HN 0.461 nan 8.190 nan 0.000 0.452 32 D N -0.246 120.171 120.400 0.029 0.000 2.123 32 D HA -0.199 4.441 4.640 -0.001 0.000 0.196 32 D C 2.168 178.474 176.300 0.010 0.000 0.992 32 D CA 1.604 55.613 54.000 0.015 0.000 0.833 32 D CB -0.083 40.726 40.800 0.015 0.000 0.954 32 D HN 0.545 nan 8.370 nan 0.000 0.455 33 E N 0.832 121.049 120.200 0.028 0.000 2.047 33 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 33 E C 1.938 178.480 176.600 -0.096 0.000 0.987 33 E CA 1.376 57.766 56.400 -0.016 0.000 0.799 33 E CB -0.272 29.457 29.700 0.048 0.000 0.752 33 E HN 0.138 nan 8.360 nan 0.000 0.449 34 A N 0.856 123.658 122.820 -0.030 0.000 1.908 34 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 34 A C 2.440 179.995 177.584 -0.049 0.000 1.181 34 A CA 2.214 54.218 52.037 -0.054 0.000 0.627 34 A CB -1.077 17.974 19.000 0.085 0.000 0.818 34 A HN 0.409 nan 8.150 nan 0.000 0.445 35 A N -0.292 122.512 122.820 -0.026 0.000 1.898 35 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 35 A C 1.844 179.409 177.584 -0.031 0.000 1.181 35 A CA 2.055 54.076 52.037 -0.026 0.000 0.620 35 A CB -0.694 18.295 19.000 -0.018 0.000 0.819 35 A HN 0.542 nan 8.150 nan 0.000 0.442 36 D N -0.288 120.092 120.400 -0.034 0.000 2.144 36 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 36 D C 1.676 177.951 176.300 -0.041 0.000 0.984 36 D CA 1.056 55.036 54.000 -0.033 0.000 0.834 36 D CB -0.146 40.636 40.800 -0.030 0.000 0.955 36 D HN 0.419 nan 8.370 nan 0.000 0.465 37 L N -1.016 120.167 121.223 -0.067 0.000 2.492 37 L HA 0.220 4.560 4.340 -0.001 0.000 0.223 37 L C 1.525 178.371 176.870 -0.041 0.000 1.132 37 L CA 0.451 55.251 54.840 -0.067 0.000 0.850 37 L CB -0.175 41.807 42.059 -0.129 0.000 0.966 37 L HN 0.277 nan 8.230 nan 0.000 0.454 38 G N 1.107 109.887 108.800 -0.033 0.000 2.198 38 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.257 38 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.257 38 G C 0.286 175.188 174.900 0.002 0.000 1.042 38 G CA 0.272 45.364 45.100 -0.014 0.000 0.791 38 G HN 0.251 nan 8.290 nan 0.000 0.502 39 V N -3.208 116.704 119.914 -0.002 0.000 3.214 39 V HA 0.758 4.878 4.120 -0.001 0.000 0.306 39 V C 1.593 177.733 176.094 0.077 0.000 1.078 39 V CA 0.160 62.487 62.300 0.044 0.000 1.077 39 V CB 1.003 32.849 31.823 0.038 0.000 1.121 39 V HN 0.433 nan 8.190 nan 0.000 0.468 40 F N 1.609 121.553 119.950 -0.010 0.000 2.146 40 F HA 0.446 4.972 4.527 -0.001 0.000 0.298 40 F C 0.976 176.771 175.800 -0.007 0.000 1.096 40 F CA 1.076 59.071 58.000 -0.008 0.000 1.275 40 F CB -0.107 38.887 39.000 -0.010 0.000 1.008 40 F HN 0.952 nan 8.300 nan 0.000 0.480 41 A N -0.592 122.242 122.820 0.024 0.000 2.609 41 A HA 0.613 4.933 4.320 -0.001 0.000 0.291 41 A C -1.353 176.248 177.584 0.029 0.000 1.096 41 A CA -0.162 51.844 52.037 -0.052 0.000 0.684 41 A CB 0.933 19.964 19.000 0.051 0.000 1.282 41 A HN 0.328 nan 8.150 nan 0.000 0.412 42 V N -2.405 117.506 119.914 -0.006 0.000 2.630 42 V HA 0.799 4.918 4.120 -0.001 0.000 0.305 42 V C -0.303 175.772 176.094 -0.033 0.000 1.046 42 V CA -0.844 61.461 62.300 0.008 0.000 0.934 42 V CB 0.929 32.754 31.823 0.004 0.000 1.003 42 V HN 1.019 nan 8.190 nan 0.000 0.451 43 C N 3.985 123.250 119.300 -0.059 0.000 2.396 43 C HA 0.900 5.359 4.460 -0.001 0.000 0.321 43 C C 0.098 175.017 174.990 -0.119 0.000 1.233 43 C CA -0.092 58.870 59.018 -0.092 0.000 1.440 43 C CB 0.614 28.292 27.740 -0.103 0.000 2.110 43 C HN 1.161 nan 8.230 nan 0.000 0.473 44 V N 1.257 121.096 119.914 -0.125 0.000 3.160 44 V HA 0.785 4.904 4.120 -0.001 0.000 0.310 44 V C -0.168 175.837 176.094 -0.148 0.000 1.181 44 V CA -0.450 61.778 62.300 -0.120 0.000 1.047 44 V CB 1.579 33.353 31.823 -0.081 0.000 1.068 44 V HN 0.681 nan 8.190 nan 0.000 0.441 45 S N 1.827 117.453 115.700 -0.124 0.000 2.603 45 S HA 0.393 4.863 4.470 -0.001 0.000 0.268 45 S C -1.790 172.758 174.600 -0.086 0.000 1.317 45 S CA -0.405 57.723 58.200 -0.120 0.000 1.012 45 S CB 1.155 64.309 63.200 -0.076 0.000 0.926 45 S HN 0.831 nan 8.310 nan 0.000 0.539 46 P HA -0.092 nan 4.420 nan 0.000 0.216 46 P C -1.607 175.665 177.300 -0.046 0.000 1.154 46 P CA 1.418 64.481 63.100 -0.061 0.000 0.865 46 P CB -0.984 30.680 31.700 -0.059 0.000 0.789 47 P HA 0.037 nan 4.420 nan 0.000 0.237 47 P C 0.957 178.240 177.300 -0.028 0.000 1.178 47 P CA 0.961 64.043 63.100 -0.029 0.000 0.766 47 P CB -0.226 31.461 31.700 -0.023 0.000 0.876 48 L N -2.078 119.125 121.223 -0.035 0.000 2.693 48 L HA 0.087 4.426 4.340 -0.001 0.000 0.235 48 L C 1.848 178.697 176.870 -0.036 0.000 1.127 48 L CA -0.025 54.796 54.840 -0.032 0.000 0.914 48 L CB -0.032 42.007 42.059 -0.033 0.000 1.193 48 L HN -0.230 nan 8.230 nan 0.000 0.502 49 V N -0.037 119.853 119.914 -0.040 0.000 2.287 49 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 49 V C 2.641 178.716 176.094 -0.032 0.000 1.053 49 V CA 2.360 64.636 62.300 -0.040 0.000 1.027 49 V CB -0.629 31.169 31.823 -0.042 0.000 0.646 49 V HN 0.693 nan 8.190 nan 0.000 0.447 50 S N -0.223 115.461 115.700 -0.027 0.000 2.382 50 S HA -0.163 4.307 4.470 -0.001 0.000 0.228 50 S C 1.933 176.521 174.600 -0.021 0.000 1.027 50 S CA 1.649 59.835 58.200 -0.022 0.000 0.991 50 S CB -0.600 62.589 63.200 -0.019 0.000 0.823 50 S HN 0.323 nan 8.310 nan 0.000 0.469 51 V N 2.642 122.544 119.914 -0.020 0.000 2.295 51 V HA -0.098 4.021 4.120 -0.001 0.000 0.246 51 V C 3.195 179.277 176.094 -0.019 0.000 1.049 51 V CA 1.685 63.974 62.300 -0.017 0.000 1.024 51 V CB -1.561 30.252 31.823 -0.016 0.000 0.648 51 V HN 0.675 nan 8.190 nan 0.000 0.447 52 A N 0.046 122.851 122.820 -0.024 0.000 1.902 52 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 52 A C 2.399 179.967 177.584 -0.027 0.000 1.181 52 A CA 2.142 54.164 52.037 -0.025 0.000 0.623 52 A CB -0.793 18.188 19.000 -0.032 0.000 0.818 52 A HN 0.584 nan 8.150 nan 0.000 0.443 53 A N -0.631 122.172 122.820 -0.028 0.000 1.969 53 A HA 0.161 4.481 4.320 -0.001 0.000 0.218 53 A C 2.311 179.881 177.584 -0.024 0.000 1.169 53 A CA 1.719 53.739 52.037 -0.028 0.000 0.635 53 A CB -1.179 17.804 19.000 -0.028 0.000 0.810 53 A HN 0.742 nan 8.150 nan 0.000 0.445 54 G N -0.676 108.112 108.800 -0.020 0.000 2.471 54 G HA2 0.033 3.992 3.960 -0.001 0.000 0.219 54 G HA3 0.033 3.992 3.960 -0.001 0.000 0.219 54 G C 1.263 176.154 174.900 -0.016 0.000 1.125 54 G CA 1.623 46.713 45.100 -0.016 0.000 0.775 54 G HN 1.090 nan 8.290 nan 0.000 0.548 55 V N -3.488 116.417 119.914 -0.016 0.000 3.604 55 V HA 0.708 4.828 4.120 -0.001 0.000 0.277 55 V C 1.131 177.214 176.094 -0.018 0.000 1.399 55 V CA 0.076 62.368 62.300 -0.014 0.000 1.034 55 V CB -0.187 31.630 31.823 -0.010 0.000 0.824 55 V HN 0.329 nan 8.190 nan 0.000 0.439 56 A N 3.418 126.224 122.820 -0.023 0.000 2.477 56 A HA 0.634 4.953 4.320 -0.001 0.000 0.246 56 A C -1.584 175.981 177.584 -0.033 0.000 1.078 56 A CA -0.757 51.262 52.037 -0.030 0.000 0.770 56 A CB -0.538 18.438 19.000 -0.041 0.000 1.011 56 A HN 0.514 nan 8.150 nan 0.000 0.494 57 P HA 0.204 nan 4.420 nan 0.000 0.274 57 P C 0.109 177.381 177.300 -0.046 0.000 1.246 57 P CA -0.271 62.808 63.100 -0.034 0.000 0.795 57 P CB 0.656 32.338 31.700 -0.031 0.000 1.006 58 S N -0.715 114.960 115.700 -0.040 0.000 2.572 58 S HA 0.397 4.867 4.470 -0.001 0.000 0.279 58 S C 1.253 175.818 174.600 -0.059 0.000 1.341 58 S CA 0.433 58.605 58.200 -0.046 0.000 1.043 58 S CB -0.180 63.000 63.200 -0.033 0.000 0.887 58 S HN 1.023 nan 8.310 nan 0.000 0.516 59 G N 0.745 109.497 108.800 -0.079 0.000 2.241 59 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 59 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 59 G C -0.210 174.596 174.900 -0.157 0.000 0.998 59 G CA 0.182 45.222 45.100 -0.099 0.000 0.621 59 G HN 1.182 nan 8.290 nan 0.000 0.519 60 L N 2.031 123.166 121.223 -0.147 0.000 2.265 60 L HA 0.864 5.203 4.340 -0.001 0.000 0.289 60 L C 0.689 177.428 176.870 -0.218 0.000 1.033 60 L CA -0.168 54.561 54.840 -0.184 0.000 0.814 60 L CB 0.758 42.753 42.059 -0.106 0.000 1.203 60 L HN 0.777 nan 8.230 nan 0.000 0.423 61 A N 5.955 128.559 122.820 -0.359 0.000 2.386 61 A HA 0.595 4.914 4.320 -0.001 0.000 0.248 61 A C -0.359 177.126 177.584 -0.165 0.000 1.082 61 A CA -0.347 51.510 52.037 -0.301 0.000 0.789 61 A CB 0.169 18.885 19.000 -0.473 0.000 1.025 61 A HN 0.617 nan 8.150 nan 0.000 0.490 62 I N 1.170 121.678 120.570 -0.104 0.000 2.382 62 I HA 0.491 4.661 4.170 -0.001 0.000 0.286 62 I C 0.419 176.503 176.117 -0.054 0.000 1.002 62 I CA -0.132 61.126 61.300 -0.070 0.000 1.135 62 I CB 0.686 38.650 38.000 -0.059 0.000 1.288 62 I HN 0.690 nan 8.210 nan 0.000 0.448 63 A N 5.190 127.978 122.820 -0.053 0.000 2.325 63 A HA 0.938 5.258 4.320 -0.001 0.000 0.333 63 A C -0.294 177.243 177.584 -0.079 0.000 1.155 63 A CA -0.470 51.533 52.037 -0.057 0.000 0.814 63 A CB 1.483 20.448 19.000 -0.057 0.000 1.206 63 A HN 0.836 nan 8.150 nan 0.000 0.482 64 A N 0.961 123.732 122.820 -0.083 0.000 2.380 64 A HA 0.729 5.049 4.320 -0.001 0.000 0.315 64 A C -0.039 177.467 177.584 -0.129 0.000 1.101 64 A CA -0.183 51.790 52.037 -0.107 0.000 0.771 64 A CB 1.077 20.029 19.000 -0.080 0.000 1.287 64 A HN 2.111 nan 8.150 nan 0.000 0.436 65 V N -0.837 118.957 119.914 -0.199 0.000 2.686 65 V HA 0.862 4.981 4.120 -0.001 0.000 0.295 65 V C 0.241 176.287 176.094 -0.080 0.000 1.057 65 V CA -0.078 62.097 62.300 -0.208 0.000 1.012 65 V CB 0.922 32.385 31.823 -0.601 0.000 1.006 65 V HN 1.778 nan 8.190 nan 0.000 0.477 66 A N 2.790 125.615 122.820 0.008 0.000 2.393 66 A HA 0.808 5.128 4.320 -0.001 0.000 0.306 66 A C 0.816 178.434 177.584 0.056 0.000 1.050 66 A CA -0.206 51.835 52.037 0.006 0.000 0.724 66 A CB 1.175 20.172 19.000 -0.005 0.000 1.248 66 A HN 2.686 nan 8.150 nan 0.000 0.424 67 G N 0.186 108.952 108.800 -0.056 0.000 2.198 67 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 67 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 67 G C -0.143 174.859 174.900 0.171 0.000 1.025 67 G CA 0.838 45.914 45.100 -0.039 0.000 0.769 67 G HN 1.509 nan 8.290 nan 0.000 0.507 68 F N 0.874 120.801 119.950 -0.038 0.000 2.480 68 F HA 0.688 5.214 4.527 -0.001 0.000 0.329 68 F C -0.880 174.889 175.800 -0.052 0.000 1.091 68 F CA -2.004 55.988 58.000 -0.013 0.000 0.972 68 F CB 1.893 40.867 39.000 -0.043 0.000 1.150 68 F HN -0.075 nan 8.300 nan 0.000 0.467 69 P HA 0.016 nan 4.420 nan 0.000 0.252 69 P C 0.892 177.940 177.300 -0.419 0.000 1.218 69 P CA 0.731 63.162 63.100 -1.114 0.000 0.807 69 P CB 0.279 31.237 31.700 -1.237 0.000 1.072 70 S N -0.430 115.173 115.700 -0.162 0.000 2.436 70 S HA 0.158 4.628 4.470 -0.001 0.000 0.228 70 S C 1.910 176.490 174.600 -0.033 0.000 1.014 70 S CA 1.048 59.197 58.200 -0.086 0.000 0.950 70 S CB -1.351 61.787 63.200 -0.104 0.000 0.784 70 S HN 0.278 nan 8.310 nan 0.000 0.504 71 G N 1.237 110.064 108.800 0.045 0.000 2.184 71 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.264 71 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.264 71 G C 0.212 175.127 174.900 0.024 0.000 0.975 71 G CA 0.469 45.618 45.100 0.083 0.000 0.642 71 G HN 0.478 nan 8.290 nan 0.000 0.536 72 K N 1.814 122.112 120.400 -0.170 0.000 2.333 72 K HA 0.329 4.649 4.320 -0.001 0.000 0.241 72 K C -0.146 176.106 176.600 -0.580 0.000 1.193 72 K CA 0.016 56.131 56.287 -0.286 0.000 1.142 72 K CB -0.104 32.251 32.500 -0.243 0.000 1.731 72 K HN 0.651 nan 8.250 nan 0.000 0.344 73 H N -0.586 118.483 119.070 -0.002 0.000 2.930 73 H HA 0.166 4.722 4.556 -0.001 0.000 0.371 73 H C 0.049 175.379 175.328 0.004 0.000 1.169 73 H CA -0.975 55.074 56.048 0.001 0.000 1.157 73 H CB 2.062 31.828 29.762 0.007 0.000 1.789 73 H HN 0.084 nan 8.280 nan 0.000 0.547 74 V N 0.478 120.458 119.914 0.110 0.000 3.096 74 V HA 0.103 4.223 4.120 -0.001 0.000 0.306 74 V C -1.812 174.323 176.094 0.070 0.000 1.088 74 V CA -1.167 61.172 62.300 0.065 0.000 1.129 74 V CB 0.780 32.627 31.823 0.041 0.000 1.014 74 V HN 0.542 nan 8.190 nan 0.000 0.486 75 P HA -0.051 nan 4.420 nan 0.000 0.216 75 P C 1.648 178.968 177.300 0.034 0.000 1.153 75 P CA 2.134 65.259 63.100 0.041 0.000 0.858 75 P CB -0.154 31.564 31.700 0.030 0.000 0.789 76 G N -0.526 108.291 108.800 0.029 0.000 2.432 76 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 76 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 76 G C 1.448 176.360 174.900 0.019 0.000 1.135 76 G CA 0.350 45.463 45.100 0.021 0.000 0.767 76 G HN 0.158 nan 8.290 nan 0.000 0.550 77 I N 0.813 121.401 120.570 0.029 0.000 2.233 77 I HA -0.054 4.115 4.170 -0.001 0.000 0.243 77 I C 2.599 178.711 176.117 -0.008 0.000 1.093 77 I CA 1.117 62.427 61.300 0.018 0.000 1.380 77 I CB -0.801 37.229 38.000 0.051 0.000 1.067 77 I HN 0.215 nan 8.210 nan 0.000 0.413 78 K N 0.991 121.397 120.400 0.010 0.000 2.063 78 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 78 K C 2.190 178.787 176.600 -0.005 0.000 1.048 78 K CA 1.701 57.984 56.287 -0.006 0.000 0.928 78 K CB -0.222 32.298 32.500 0.033 0.000 0.713 78 K HN 0.284 nan 8.250 nan 0.000 0.442 79 A N 1.008 123.832 122.820 0.007 0.000 1.898 79 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 79 A C 2.252 179.835 177.584 -0.002 0.000 1.181 79 A CA 1.958 53.999 52.037 0.006 0.000 0.620 79 A CB -0.886 18.120 19.000 0.011 0.000 0.819 79 A HN 0.254 nan 8.150 nan 0.000 0.442 80 T N -0.550 114.001 114.554 -0.005 0.000 2.777 80 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 80 T C 1.844 176.533 174.700 -0.019 0.000 1.040 80 T CA 1.494 63.589 62.100 -0.009 0.000 1.141 80 T CB -0.213 68.650 68.868 -0.007 0.000 0.868 80 T HN 0.718 nan 8.240 nan 0.000 0.444 81 E N 1.143 121.324 120.200 -0.031 0.000 2.085 81 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 81 E C 2.334 178.913 176.600 -0.034 0.000 0.994 81 E CA 1.188 57.561 56.400 -0.044 0.000 0.801 81 E CB -0.268 29.387 29.700 -0.076 0.000 0.743 81 E HN 0.471 nan 8.360 nan 0.000 0.453 82 A N 1.217 124.022 122.820 -0.024 0.000 1.877 82 A HA -0.274 4.046 4.320 -0.001 0.000 0.216 82 A C 2.162 179.738 177.584 -0.014 0.000 1.186 82 A CA 1.782 53.810 52.037 -0.017 0.000 0.620 82 A CB -0.774 18.223 19.000 -0.005 0.000 0.822 82 A HN 0.505 nan 8.150 nan 0.000 0.443 83 E N -0.050 120.144 120.200 -0.010 0.000 2.070 83 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 83 E C 1.961 178.554 176.600 -0.012 0.000 1.004 83 E CA 1.522 57.917 56.400 -0.008 0.000 0.805 83 E CB -0.250 29.447 29.700 -0.005 0.000 0.744 83 E HN 0.639 nan 8.360 nan 0.000 0.451 84 L N 0.198 121.412 121.223 -0.016 0.000 2.093 84 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 84 L C 2.704 179.561 176.870 -0.021 0.000 1.085 84 L CA 0.934 55.763 54.840 -0.018 0.000 0.755 84 L CB -0.443 41.604 42.059 -0.020 0.000 0.904 84 L HN 0.204 nan 8.230 nan 0.000 0.435 85 A N -0.290 122.514 122.820 -0.026 0.000 1.898 85 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 85 A C 2.338 179.907 177.584 -0.025 0.000 1.181 85 A CA 1.443 53.461 52.037 -0.030 0.000 0.620 85 A CB -0.701 18.276 19.000 -0.039 0.000 0.819 85 A HN 0.169 nan 8.150 nan 0.000 0.442 86 V N 0.006 119.909 119.914 -0.019 0.000 2.295 86 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 86 V C 3.065 179.151 176.094 -0.014 0.000 1.049 86 V CA 1.947 64.238 62.300 -0.014 0.000 1.024 86 V CB -1.252 30.566 31.823 -0.007 0.000 0.648 86 V HN 0.608 nan 8.190 nan 0.000 0.447 87 A N 0.001 122.813 122.820 -0.013 0.000 1.940 87 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 87 A C 2.298 179.873 177.584 -0.015 0.000 1.176 87 A CA 2.062 54.092 52.037 -0.012 0.000 0.631 87 A CB -0.669 18.324 19.000 -0.011 0.000 0.814 87 A HN 0.614 nan 8.150 nan 0.000 0.446 88 A N -2.324 120.485 122.820 -0.018 0.000 2.167 88 A HA 0.398 4.717 4.320 -0.001 0.000 0.214 88 A C 1.703 179.273 177.584 -0.022 0.000 1.151 88 A CA 1.488 53.513 52.037 -0.020 0.000 0.735 88 A CB -0.557 18.430 19.000 -0.023 0.000 0.802 88 A HN 1.781 nan 8.150 nan 0.000 0.467 89 G N -2.777 106.009 108.800 -0.023 0.000 2.273 89 G HA2 0.249 4.209 3.960 -0.001 0.000 0.162 89 G HA3 0.249 4.209 3.960 -0.001 0.000 0.162 89 G C 0.321 175.203 174.900 -0.029 0.000 1.006 89 G CA -0.016 45.069 45.100 -0.025 0.000 0.704 89 G HN 1.318 nan 8.290 nan 0.000 0.487 90 A N 0.707 123.509 122.820 -0.029 0.000 2.425 90 A HA 0.658 4.978 4.320 -0.001 0.000 0.249 90 A C 1.445 179.016 177.584 -0.022 0.000 1.084 90 A CA 1.449 53.467 52.037 -0.032 0.000 0.781 90 A CB 0.404 19.383 19.000 -0.035 0.000 1.019 90 A HN 1.363 nan 8.150 nan 0.000 0.490 91 T N -1.062 113.480 114.554 -0.021 0.000 3.044 91 T HA 0.315 4.665 4.350 -0.001 0.000 0.260 91 T C 0.170 174.877 174.700 0.012 0.000 1.019 91 T CA 0.162 62.259 62.100 -0.004 0.000 0.921 91 T CB -0.109 68.756 68.868 -0.005 0.000 1.053 91 T HN 0.697 nan 8.240 nan 0.000 0.533 92 E N 0.873 121.074 120.200 0.001 0.000 2.340 92 E HA 0.587 4.936 4.350 -0.001 0.000 0.273 92 E C -1.339 175.251 176.600 -0.017 0.000 0.891 92 E CA -1.058 55.345 56.400 0.004 0.000 0.757 92 E CB 2.253 31.953 29.700 0.001 0.000 1.231 92 E HN 0.099 nan 8.360 nan 0.000 0.439 93 I N 1.903 122.467 120.570 -0.011 0.000 2.466 93 I HA 0.268 4.438 4.170 -0.001 0.000 0.289 93 I C -1.057 175.052 176.117 -0.012 0.000 1.026 93 I CA -0.788 60.502 61.300 -0.016 0.000 1.078 93 I CB 1.742 39.742 38.000 -0.001 0.000 1.249 93 I HN 0.454 nan 8.210 nan 0.000 0.429 94 D N 7.289 127.674 120.400 -0.025 0.000 2.460 94 D HA 0.421 5.061 4.640 -0.001 0.000 0.232 94 D C 0.214 176.548 176.300 0.057 0.000 1.079 94 D CA -0.225 53.778 54.000 0.005 0.000 0.864 94 D CB 1.089 41.873 40.800 -0.026 0.000 1.048 94 D HN 0.445 nan 8.370 nan 0.000 0.523 95 M N -0.365 119.281 119.600 0.077 0.000 2.342 95 M HA 0.639 5.119 4.480 -0.001 0.000 0.332 95 M C -0.860 175.521 176.300 0.135 0.000 1.166 95 M CA -0.802 54.558 55.300 0.101 0.000 1.086 95 M CB 1.382 34.024 32.600 0.071 0.000 1.541 95 M HN -0.155 nan 8.290 nan 0.000 0.462 96 V N 4.474 124.478 119.914 0.150 0.000 2.427 96 V HA 0.390 4.509 4.120 -0.001 0.000 0.286 96 V C 0.454 176.602 176.094 0.090 0.000 1.034 96 V CA -0.986 61.388 62.300 0.123 0.000 0.893 96 V CB 0.988 32.875 31.823 0.106 0.000 0.982 96 V HN 0.946 nan 8.190 nan 0.000 0.452 97 I N 0.424 121.034 120.570 0.067 0.000 3.060 97 I HA 0.277 4.446 4.170 -0.001 0.000 0.285 97 I C 0.385 176.527 176.117 0.041 0.000 1.190 97 I CA -0.075 61.255 61.300 0.050 0.000 1.363 97 I CB 0.358 38.381 38.000 0.039 0.000 1.396 97 I HN 0.521 nan 8.210 nan 0.000 0.607 98 D N 3.745 124.164 120.400 0.032 0.000 2.383 98 D HA 0.124 4.763 4.640 -0.001 0.000 0.245 98 D C 0.994 177.298 176.300 0.007 0.000 1.263 98 D CA -0.171 53.838 54.000 0.014 0.000 0.936 98 D CB 1.135 41.941 40.800 0.010 0.000 1.053 98 D HN 0.486 nan 8.370 nan 0.000 0.507 99 V N 4.185 124.100 119.914 0.002 0.000 2.343 99 V HA -0.154 3.966 4.120 -0.001 0.000 0.247 99 V C 2.491 178.580 176.094 -0.008 0.000 1.051 99 V CA 2.082 64.381 62.300 -0.002 0.000 1.036 99 V CB -0.639 31.177 31.823 -0.012 0.000 0.654 99 V HN 0.678 nan 8.190 nan 0.000 0.451 100 G N -0.408 108.380 108.800 -0.019 0.000 2.422 100 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 100 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 100 G C 1.770 176.657 174.900 -0.022 0.000 1.146 100 G CA 0.993 46.072 45.100 -0.033 0.000 0.769 100 G HN 0.604 nan 8.290 nan 0.000 0.547 101 A N 1.278 124.091 122.820 -0.013 0.000 1.908 101 A HA 0.215 4.535 4.320 -0.001 0.000 0.218 101 A C 2.828 180.411 177.584 -0.001 0.000 1.181 101 A CA 2.349 54.383 52.037 -0.006 0.000 0.627 101 A CB -0.834 18.166 19.000 -0.000 0.000 0.818 101 A HN 0.778 nan 8.150 nan 0.000 0.445 102 A N -0.323 122.499 122.820 0.004 0.000 1.877 102 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 102 A C 2.156 179.746 177.584 0.011 0.000 1.186 102 A CA 1.513 53.556 52.037 0.009 0.000 0.620 102 A CB -0.624 18.384 19.000 0.014 0.000 0.822 102 A HN 0.474 nan 8.150 nan 0.000 0.443 103 L N -0.858 120.370 121.223 0.008 0.000 2.141 103 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 103 L C 2.831 179.701 176.870 -0.000 0.000 1.094 103 L CA 0.856 55.703 54.840 0.010 0.000 0.763 103 L CB -0.383 41.674 42.059 -0.004 0.000 0.908 103 L HN 0.440 nan 8.230 nan 0.000 0.437 104 A N -0.405 122.410 122.820 -0.008 0.000 2.206 104 A HA 0.186 4.505 4.320 -0.001 0.000 0.211 104 A C 1.780 179.363 177.584 -0.002 0.000 1.158 104 A CA 0.834 52.865 52.037 -0.009 0.000 0.761 104 A CB -0.529 18.463 19.000 -0.013 0.000 0.801 104 A HN 0.529 nan 8.150 nan 0.000 0.473 105 G N -0.558 108.244 108.800 0.003 0.000 2.143 105 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.248 105 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.248 105 G C 0.033 174.936 174.900 0.004 0.000 0.991 105 G CA 0.377 45.481 45.100 0.005 0.000 0.689 105 G HN 0.498 nan 8.290 nan 0.000 0.522 106 D N 0.592 120.994 120.400 0.003 0.000 2.741 106 D HA 0.380 5.020 4.640 -0.001 0.000 0.233 106 D C 1.837 178.141 176.300 0.006 0.000 1.160 106 D CA -0.616 53.386 54.000 0.003 0.000 1.003 106 D CB -0.001 40.800 40.800 0.001 0.000 1.064 106 D HN 0.062 nan 8.370 nan 0.000 0.503 107 L N 1.283 122.511 121.223 0.007 0.000 2.201 107 L HA -0.059 4.281 4.340 -0.001 0.000 0.212 107 L C 1.792 178.667 176.870 0.010 0.000 1.105 107 L CA 1.052 55.897 54.840 0.010 0.000 0.775 107 L CB -0.486 41.579 42.059 0.009 0.000 0.913 107 L HN 0.182 nan 8.230 nan 0.000 0.440 108 D N -0.230 120.175 120.400 0.008 0.000 2.144 108 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 108 D C 2.235 178.541 176.300 0.010 0.000 0.984 108 D CA 1.395 55.400 54.000 0.008 0.000 0.834 108 D CB 0.094 40.898 40.800 0.007 0.000 0.955 108 D HN 0.291 nan 8.370 nan 0.000 0.465 109 A N 0.478 123.303 122.820 0.009 0.000 1.930 109 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 109 A C 2.498 180.090 177.584 0.014 0.000 1.175 109 A CA 0.949 52.992 52.037 0.010 0.000 0.627 109 A CB -0.624 18.381 19.000 0.007 0.000 0.815 109 A HN 0.132 nan 8.150 nan 0.000 0.443 110 V N -0.396 119.527 119.914 0.014 0.000 2.343 110 V HA -0.224 3.896 4.120 -0.001 0.000 0.247 110 V C 2.802 178.908 176.094 0.021 0.000 1.051 110 V CA 2.308 64.619 62.300 0.019 0.000 1.036 110 V CB -0.848 30.986 31.823 0.018 0.000 0.654 110 V HN 0.653 nan 8.190 nan 0.000 0.451 111 S N -0.118 115.593 115.700 0.018 0.000 2.359 111 S HA -0.215 4.255 4.470 -0.001 0.000 0.224 111 S C 2.133 176.744 174.600 0.019 0.000 1.035 111 S CA 1.729 59.940 58.200 0.018 0.000 1.018 111 S CB -0.369 62.839 63.200 0.014 0.000 0.876 111 S HN 0.626 nan 8.310 nan 0.000 0.448 112 A N 0.618 123.448 122.820 0.017 0.000 1.933 112 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 112 A C 1.896 179.492 177.584 0.021 0.000 1.175 112 A CA 2.021 54.069 52.037 0.017 0.000 0.628 112 A CB -1.006 18.002 19.000 0.014 0.000 0.814 112 A HN 0.652 nan 8.150 nan 0.000 0.444 113 D N -0.032 120.383 120.400 0.024 0.000 2.097 113 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 113 D C 1.739 178.058 176.300 0.032 0.000 0.984 113 D CA 1.410 55.428 54.000 0.030 0.000 0.826 113 D CB -0.221 40.599 40.800 0.034 0.000 0.973 113 D HN 0.465 nan 8.370 nan 0.000 0.460 114 I N -0.015 120.574 120.570 0.032 0.000 2.226 114 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 114 I C 2.279 178.413 176.117 0.030 0.000 1.100 114 I CA 1.153 62.474 61.300 0.034 0.000 1.374 114 I CB -0.478 37.543 38.000 0.035 0.000 1.057 114 I HN 0.035 nan 8.210 nan 0.000 0.413 115 T N 0.837 115.406 114.554 0.025 0.000 2.720 115 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 115 T C 2.089 176.801 174.700 0.020 0.000 1.037 115 T CA 1.474 63.587 62.100 0.021 0.000 1.144 115 T CB -0.321 68.558 68.868 0.018 0.000 0.864 115 T HN 0.492 nan 8.240 nan 0.000 0.444 116 A N 0.968 123.801 122.820 0.021 0.000 1.883 116 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 116 A C 2.592 180.188 177.584 0.019 0.000 1.186 116 A CA 1.584 53.632 52.037 0.019 0.000 0.624 116 A CB -1.035 17.977 19.000 0.020 0.000 0.822 116 A HN 0.364 nan 8.150 nan 0.000 0.444 117 V N 0.089 120.017 119.914 0.023 0.000 2.307 117 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 117 V C 2.643 178.750 176.094 0.023 0.000 1.045 117 V CA 2.340 64.654 62.300 0.023 0.000 1.024 117 V CB -0.888 30.952 31.823 0.028 0.000 0.651 117 V HN 0.679 nan 8.190 nan 0.000 0.449 118 R N 1.156 121.672 120.500 0.026 0.000 2.096 118 R HA -0.197 4.143 4.340 -0.001 0.000 0.240 118 R C 2.139 178.452 176.300 0.021 0.000 1.139 118 R CA 1.915 58.031 56.100 0.027 0.000 0.952 118 R CB -0.479 29.837 30.300 0.027 0.000 0.854 118 R HN 0.480 nan 8.270 nan 0.000 0.436 119 K N -0.688 119.723 120.400 0.018 0.000 2.288 119 K HA 0.070 4.390 4.320 -0.001 0.000 0.201 119 K C 1.856 178.464 176.600 0.013 0.000 1.048 119 K CA 0.924 57.220 56.287 0.015 0.000 0.956 119 K CB 0.085 32.593 32.500 0.013 0.000 0.746 119 K HN 0.290 nan 8.250 nan 0.000 0.461 120 A N 1.188 124.015 122.820 0.013 0.000 2.016 120 A HA -0.025 4.295 4.320 -0.001 0.000 0.217 120 A C 1.372 178.962 177.584 0.009 0.000 1.162 120 A CA 0.838 52.881 52.037 0.009 0.000 0.662 120 A CB 0.139 19.144 19.000 0.008 0.000 0.812 120 A HN 0.140 nan 8.150 nan 0.000 0.450 121 V N -3.615 116.307 119.914 0.013 0.000 2.468 121 V HA 0.420 4.540 4.120 -0.001 0.000 0.256 121 V C 0.572 176.677 176.094 0.019 0.000 0.998 121 V CA -0.562 61.746 62.300 0.013 0.000 1.114 121 V CB -0.180 31.651 31.823 0.012 0.000 1.378 121 V HN 0.365 nan 8.190 nan 0.000 0.573 122 R N 1.571 122.081 120.500 0.017 0.000 2.148 122 R HA 0.131 4.471 4.340 -0.001 0.000 0.227 122 R C 2.042 178.355 176.300 0.023 0.000 1.103 122 R CA 1.571 57.683 56.100 0.020 0.000 0.983 122 R CB 0.042 30.351 30.300 0.016 0.000 0.874 122 R HN 0.735 nan 8.270 nan 0.000 0.451 123 A N 0.550 123.383 122.820 0.021 0.000 2.238 123 A HA 0.349 4.669 4.320 -0.001 0.000 0.210 123 A C 0.873 178.475 177.584 0.030 0.000 1.179 123 A CA 0.172 52.223 52.037 0.023 0.000 0.827 123 A CB 0.180 19.191 19.000 0.017 0.000 0.856 123 A HN 0.282 nan 8.150 nan 0.000 0.488 124 A N -0.366 122.473 122.820 0.031 0.000 2.271 124 A HA 0.546 4.865 4.320 -0.001 0.000 0.288 124 A C 0.353 177.971 177.584 0.057 0.000 1.094 124 A CA -0.106 51.953 52.037 0.037 0.000 0.828 124 A CB -0.062 18.954 19.000 0.026 0.000 1.091 124 A HN 0.183 nan 8.150 nan 0.000 0.493 125 T N 1.613 116.210 114.554 0.073 0.000 2.761 125 T HA 0.379 4.728 4.350 -0.001 0.000 0.296 125 T C -0.382 174.372 174.700 0.090 0.000 0.934 125 T CA 0.253 62.418 62.100 0.109 0.000 1.091 125 T CB 0.018 68.972 68.868 0.142 0.000 0.896 125 T HN 0.460 nan 8.240 nan 0.000 0.515 126 L N 5.128 126.419 121.223 0.112 0.000 2.287 126 L HA 0.469 4.809 4.340 -0.001 0.000 0.287 126 L C -0.378 176.574 176.870 0.136 0.000 1.022 126 L CA -0.276 54.619 54.840 0.092 0.000 0.814 126 L CB 0.571 42.675 42.059 0.075 0.000 1.217 126 L HN 0.451 nan 8.230 nan 0.000 0.420 127 K N 4.666 125.120 120.400 0.091 0.000 2.182 127 K HA 0.620 4.940 4.320 -0.001 0.000 0.262 127 K C -1.265 175.394 176.600 0.097 0.000 0.957 127 K CA -0.916 55.439 56.287 0.113 0.000 0.842 127 K CB 2.416 34.912 32.500 -0.006 0.000 1.099 127 K HN 0.357 nan 8.250 nan 0.000 0.438 128 V N 4.658 124.640 119.914 0.114 0.000 2.334 128 V HA 0.279 4.399 4.120 -0.001 0.000 0.281 128 V C 0.004 176.155 176.094 0.096 0.000 1.016 128 V CA -0.791 61.565 62.300 0.094 0.000 0.832 128 V CB 0.941 32.812 31.823 0.080 0.000 0.999 128 V HN 0.654 nan 8.190 nan 0.000 0.439 129 I N 5.682 126.313 120.570 0.101 0.000 2.421 129 I HA 0.078 4.248 4.170 -0.001 0.000 0.291 129 I C 1.236 177.398 176.117 0.075 0.000 1.089 129 I CA 0.062 61.424 61.300 0.103 0.000 1.354 129 I CB 1.392 39.480 38.000 0.146 0.000 1.413 129 I HN 0.629 nan 8.210 nan 0.000 0.513 130 V N 2.120 122.069 119.914 0.059 0.000 3.608 130 V HA 0.141 4.260 4.120 -0.001 0.000 0.269 130 V C 0.869 176.972 176.094 0.014 0.000 1.245 130 V CA 0.139 62.462 62.300 0.037 0.000 1.138 130 V CB -0.722 31.122 31.823 0.035 0.000 0.841 130 V HN 0.934 nan 8.190 nan 0.000 0.451 131 E N 1.579 121.788 120.200 0.014 0.000 2.246 131 E HA -0.232 4.118 4.350 -0.001 0.000 0.211 131 E C 1.269 177.840 176.600 -0.047 0.000 1.278 131 E CA 0.692 57.075 56.400 -0.028 0.000 0.694 131 E CB -1.513 28.138 29.700 -0.082 0.000 1.166 131 E HN 1.025 nan 8.360 nan 0.000 0.370 132 S N -0.658 115.033 115.700 -0.016 0.000 2.383 132 S HA -0.230 4.239 4.470 -0.001 0.000 0.229 132 S C 2.111 176.685 174.600 -0.044 0.000 1.030 132 S CA 1.072 59.261 58.200 -0.018 0.000 1.002 132 S CB -0.243 62.957 63.200 0.000 0.000 0.829 132 S HN 0.643 nan 8.310 nan 0.000 0.467 133 A N 1.984 124.772 122.820 -0.052 0.000 1.933 133 A HA 0.325 4.645 4.320 -0.001 0.000 0.218 133 A C 2.502 180.003 177.584 -0.138 0.000 1.175 133 A CA 1.659 53.653 52.037 -0.073 0.000 0.628 133 A CB -1.332 17.646 19.000 -0.037 0.000 0.814 133 A HN 0.824 nan 8.150 nan 0.000 0.444 134 A N -0.177 122.539 122.820 -0.175 0.000 1.897 134 A HA 0.056 4.375 4.320 -0.001 0.000 0.215 134 A C 2.129 179.696 177.584 -0.028 0.000 1.181 134 A CA 1.280 53.215 52.037 -0.170 0.000 0.620 134 A CB -0.561 18.236 19.000 -0.338 0.000 0.821 134 A HN 0.452 nan 8.150 nan 0.000 0.443 135 L N -0.621 120.588 121.223 -0.022 0.000 2.046 135 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 135 L C 2.535 179.402 176.870 -0.006 0.000 1.077 135 L CA 1.066 55.917 54.840 0.019 0.000 0.747 135 L CB -0.615 41.449 42.059 0.008 0.000 0.896 135 L HN 0.360 nan 8.230 nan 0.000 0.432 136 L N -0.478 120.714 121.223 -0.052 0.000 2.109 136 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 136 L C 2.638 179.440 176.870 -0.113 0.000 1.086 136 L CA 1.143 55.945 54.840 -0.062 0.000 0.760 136 L CB -0.386 41.637 42.059 -0.060 0.000 0.910 136 L HN 0.319 nan 8.230 nan 0.000 0.437 137 E N 0.149 120.209 120.200 -0.233 0.000 2.072 137 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 137 E C 1.832 178.212 176.600 -0.367 0.000 0.985 137 E CA 1.322 57.479 56.400 -0.406 0.000 0.801 137 E CB 0.083 29.339 29.700 -0.740 0.000 0.750 137 E HN 0.386 nan 8.360 nan 0.000 0.452 138 F N -0.766 119.180 119.950 -0.005 0.000 2.746 138 F HA 0.223 4.750 4.527 0.000 0.000 0.297 138 F C 2.070 177.868 175.800 -0.004 0.000 1.113 138 F CA 0.240 58.239 58.000 -0.001 0.000 1.367 138 F CB 0.614 39.613 39.000 -0.002 0.000 1.111 138 F HN -0.011 nan 8.300 nan 0.000 0.590 139 S N -1.699 114.076 115.700 0.124 0.000 4.098 139 S HA 0.638 5.107 4.470 -0.001 0.000 0.193 139 S C 0.469 175.089 174.600 0.034 0.000 1.049 139 S CA 0.526 58.772 58.200 0.075 0.000 1.034 139 S CB 0.233 63.475 63.200 0.070 0.000 1.380 139 S HN 0.383 nan 8.310 nan 0.000 0.629 140 G N 1.143 109.954 108.800 0.017 0.000 2.357 140 G HA2 0.125 4.084 3.960 -0.001 0.000 0.289 140 G HA3 0.125 4.084 3.960 -0.001 0.000 0.289 140 G C -0.104 174.797 174.900 0.002 0.000 1.302 140 G CA 0.329 45.430 45.100 0.002 0.000 0.936 140 G HN 0.194 nan 8.290 nan 0.000 0.513 141 E N 0.190 120.390 120.200 -0.001 0.000 2.118 141 E HA -0.076 4.274 4.350 -0.001 0.000 0.195 141 E C -0.252 176.350 176.600 0.004 0.000 0.992 141 E CA 2.173 58.573 56.400 -0.000 0.000 0.804 141 E CB -0.865 28.834 29.700 -0.001 0.000 0.741 141 E HN 0.202 nan 8.360 nan 0.000 0.458 142 P HA -0.123 nan 4.420 nan 0.000 0.216 142 P C 1.700 179.006 177.300 0.009 0.000 1.153 142 P CA 0.859 63.964 63.100 0.007 0.000 0.848 142 P CB -0.157 31.548 31.700 0.008 0.000 0.787 143 L N -0.810 120.420 121.223 0.012 0.000 2.056 143 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 143 L C 2.103 178.981 176.870 0.013 0.000 1.078 143 L CA 1.643 56.492 54.840 0.015 0.000 0.749 143 L CB -1.545 40.528 42.059 0.022 0.000 0.901 143 L HN -0.129 nan 8.230 nan 0.000 0.433 144 L N 0.017 121.246 121.223 0.011 0.000 2.012 144 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 144 L C 2.518 179.395 176.870 0.010 0.000 1.073 144 L CA 2.241 57.086 54.840 0.009 0.000 0.748 144 L CB -1.277 40.784 42.059 0.005 0.000 0.891 144 L HN 0.285 nan 8.230 nan 0.000 0.431 145 A N -0.811 122.014 122.820 0.008 0.000 1.883 145 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 145 A C 2.029 179.618 177.584 0.008 0.000 1.186 145 A CA 1.939 53.980 52.037 0.007 0.000 0.624 145 A CB -0.937 18.066 19.000 0.005 0.000 0.822 145 A HN 0.560 nan 8.150 nan 0.000 0.444 146 D N -0.303 120.102 120.400 0.009 0.000 2.117 146 D HA -0.105 4.534 4.640 -0.001 0.000 0.197 146 D C 2.075 178.383 176.300 0.012 0.000 0.987 146 D CA 1.452 55.457 54.000 0.010 0.000 0.829 146 D CB -0.453 40.353 40.800 0.010 0.000 0.961 146 D HN 0.216 nan 8.370 nan 0.000 0.460 147 V N 0.672 120.595 119.914 0.014 0.000 2.343 147 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 147 V C 2.696 178.801 176.094 0.019 0.000 1.051 147 V CA 1.229 63.540 62.300 0.018 0.000 1.036 147 V CB -0.495 31.339 31.823 0.019 0.000 0.654 147 V HN 0.290 nan 8.190 nan 0.000 0.451 148 C N -0.240 119.070 119.300 0.018 0.000 2.429 148 C HA -0.145 4.314 4.460 -0.001 0.000 0.277 148 C C 2.875 177.872 174.990 0.013 0.000 1.262 148 C CA 0.887 59.916 59.018 0.018 0.000 1.733 148 C CB -1.214 26.535 27.740 0.015 0.000 2.010 148 C HN 0.505 nan 8.230 nan 0.000 0.483 149 R N 0.265 120.770 120.500 0.010 0.000 2.096 149 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 149 R C 2.094 178.400 176.300 0.010 0.000 1.127 149 R CA 1.264 57.368 56.100 0.007 0.000 0.968 149 R CB -0.531 29.772 30.300 0.005 0.000 0.861 149 R HN 0.419 nan 8.270 nan 0.000 0.440 150 V N 1.164 121.086 119.914 0.013 0.000 2.287 150 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 150 V C 2.492 178.597 176.094 0.018 0.000 1.053 150 V CA 2.058 64.367 62.300 0.015 0.000 1.027 150 V CB -0.748 31.084 31.823 0.016 0.000 0.646 150 V HN 0.416 nan 8.190 nan 0.000 0.447 151 A N 0.011 122.844 122.820 0.023 0.000 1.877 151 A HA -0.273 4.046 4.320 -0.001 0.000 0.216 151 A C 2.420 180.018 177.584 0.023 0.000 1.186 151 A CA 2.132 54.186 52.037 0.029 0.000 0.620 151 A CB -0.625 18.398 19.000 0.039 0.000 0.822 151 A HN 0.498 nan 8.150 nan 0.000 0.443 152 R N -0.326 120.183 120.500 0.015 0.000 2.083 152 R HA -0.195 4.145 4.340 -0.001 0.000 0.237 152 R C 1.158 177.462 176.300 0.007 0.000 1.137 152 R CA 2.047 58.150 56.100 0.006 0.000 0.951 152 R CB -0.437 29.861 30.300 -0.002 0.000 0.851 152 R HN 0.424 nan 8.270 nan 0.000 0.434 153 D N -0.071 120.334 120.400 0.008 0.000 2.269 153 D HA -0.061 4.578 4.640 -0.001 0.000 0.208 153 D C 1.198 177.505 176.300 0.011 0.000 0.963 153 D CA 1.176 55.180 54.000 0.008 0.000 0.864 153 D CB 0.098 40.902 40.800 0.007 0.000 0.936 153 D HN 0.406 nan 8.370 nan 0.000 0.505 154 A N -0.406 122.423 122.820 0.015 0.000 2.275 154 A HA 0.459 4.779 4.320 -0.001 0.000 0.212 154 A C 1.645 179.241 177.584 0.021 0.000 1.201 154 A CA 0.798 52.846 52.037 0.018 0.000 0.843 154 A CB -0.036 18.977 19.000 0.022 0.000 0.873 154 A HN 0.200 nan 8.150 nan 0.000 0.492 155 G N -1.750 107.061 108.800 0.019 0.000 2.131 155 G HA2 0.130 4.090 3.960 -0.001 0.000 0.223 155 G HA3 0.130 4.090 3.960 -0.001 0.000 0.223 155 G C 0.409 175.327 174.900 0.031 0.000 0.990 155 G CA 0.185 45.297 45.100 0.021 0.000 0.671 155 G HN 1.518 nan 8.290 nan 0.000 0.521 156 A N -0.155 122.687 122.820 0.037 0.000 2.425 156 A HA 0.550 4.870 4.320 -0.001 0.000 0.242 156 A C 1.199 178.817 177.584 0.056 0.000 1.077 156 A CA 0.801 52.873 52.037 0.059 0.000 0.781 156 A CB 0.354 19.394 19.000 0.068 0.000 1.020 156 A HN 0.227 nan 8.150 nan 0.000 0.494 157 D N -0.217 120.245 120.400 0.103 0.000 2.240 157 D HA 0.146 4.785 4.640 -0.001 0.000 0.206 157 D C -0.557 175.752 176.300 0.015 0.000 0.963 157 D CA 1.323 55.377 54.000 0.089 0.000 0.863 157 D CB 0.155 41.075 40.800 0.199 0.000 0.973 157 D HN 0.442 nan 8.370 nan 0.000 0.501 158 F N 0.244 120.199 119.950 0.009 0.000 2.588 158 F HA 0.254 4.780 4.527 -0.001 0.000 0.310 158 F C -0.116 175.693 175.800 0.014 0.000 1.082 158 F CA -1.400 56.604 58.000 0.007 0.000 0.929 158 F CB 1.852 40.856 39.000 0.007 0.000 1.254 158 F HN -0.365 nan 8.300 nan 0.000 0.455 159 V N 0.328 120.360 119.914 0.196 0.000 2.612 159 V HA 0.722 4.842 4.120 -0.001 0.000 0.301 159 V C -0.800 175.397 176.094 0.171 0.000 1.046 159 V CA -0.871 61.516 62.300 0.145 0.000 0.946 159 V CB 1.590 33.461 31.823 0.079 0.000 1.003 159 V HN 0.812 nan 8.190 nan 0.000 0.459 160 K N 1.660 122.136 120.400 0.126 0.000 2.422 160 K HA 0.470 4.789 4.320 -0.001 0.000 0.251 160 K C 0.995 177.646 176.600 0.085 0.000 0.933 160 K CA 0.079 56.431 56.287 0.108 0.000 0.798 160 K CB 2.423 34.979 32.500 0.093 0.000 1.238 160 K HN 0.975 nan 8.250 nan 0.000 0.428 161 T N -0.614 113.985 114.554 0.075 0.000 2.701 161 T HA 0.015 4.364 4.350 -0.001 0.000 0.263 161 T C 0.430 175.168 174.700 0.063 0.000 1.040 161 T CA 0.744 62.879 62.100 0.058 0.000 1.147 161 T CB -0.123 68.774 68.868 0.047 0.000 0.865 161 T HN 0.381 nan 8.240 nan 0.000 0.426 162 S N 0.029 115.781 115.700 0.087 0.000 2.550 162 S HA 0.473 4.942 4.470 -0.001 0.000 0.270 162 S C 0.834 175.535 174.600 0.167 0.000 1.145 162 S CA -0.305 57.955 58.200 0.099 0.000 0.852 162 S CB 1.940 65.188 63.200 0.079 0.000 1.119 162 S HN 0.573 nan 8.310 nan 0.000 0.465 163 T N -1.269 113.392 114.554 0.179 0.000 3.043 163 T HA 0.294 4.644 4.350 -0.001 0.000 0.263 163 T C 1.570 176.491 174.700 0.368 0.000 1.094 163 T CA 0.999 63.275 62.100 0.292 0.000 1.127 163 T CB -0.471 68.386 68.868 -0.018 0.000 0.905 163 T HN 1.806 nan 8.240 nan 0.000 0.490 164 G N 0.624 109.526 108.800 0.170 0.000 2.184 164 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.264 164 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.264 164 G C 0.391 175.158 174.900 -0.220 0.000 0.975 164 G CA 0.324 45.416 45.100 -0.013 0.000 0.642 164 G HN 0.581 nan 8.290 nan 0.000 0.536 165 F N -0.166 119.801 119.950 0.027 0.000 2.706 165 F HA 0.375 4.901 4.527 -0.000 0.000 0.313 165 F C 1.163 176.953 175.800 -0.015 0.000 1.096 165 F CA -0.457 57.535 58.000 -0.014 0.000 1.219 165 F CB 0.480 39.427 39.000 -0.088 0.000 1.051 165 F HN 0.253 nan 8.300 nan 0.000 0.568 166 H N 2.458 121.585 119.070 0.095 0.000 2.473 166 H HA 0.212 4.768 4.556 -0.001 0.000 0.327 166 H C -1.799 173.559 175.328 0.050 0.000 1.105 166 H CA -1.834 54.257 56.048 0.071 0.000 1.280 166 H CB 2.046 31.846 29.762 0.063 0.000 1.450 166 H HN -0.116 nan 8.280 nan 0.000 0.492 167 P HA -0.048 nan 4.420 nan 0.000 0.226 167 P C 1.205 178.570 177.300 0.108 0.000 1.153 167 P CA 0.693 63.766 63.100 -0.046 0.000 0.777 167 P CB 0.373 32.011 31.700 -0.102 0.000 0.794 168 S N -1.174 114.745 115.700 0.365 0.000 2.447 168 S HA 0.241 4.710 4.470 -0.001 0.000 0.233 168 S C 1.268 175.917 174.600 0.083 0.000 1.006 168 S CA 1.022 59.332 58.200 0.182 0.000 0.957 168 S CB -0.606 62.659 63.200 0.107 0.000 0.773 168 S HN 0.497 nan 8.310 nan 0.000 0.507 169 G N -0.456 108.411 108.800 0.113 0.000 2.362 169 G HA2 0.313 4.272 3.960 -0.001 0.000 0.517 169 G HA3 0.313 4.272 3.960 -0.001 0.000 0.517 169 G C -0.206 174.723 174.900 0.049 0.000 1.256 169 G CA -0.659 44.471 45.100 0.050 0.000 1.027 169 G HN 0.590 nan 8.290 nan 0.000 0.491 170 G N -0.763 108.051 108.800 0.025 0.000 3.008 170 G HA2 0.851 4.811 3.960 -0.001 0.000 0.181 170 G HA3 0.851 4.811 3.960 -0.001 0.000 0.181 170 G C 0.693 175.605 174.900 0.020 0.000 1.309 170 G CA 0.664 45.780 45.100 0.026 0.000 1.009 170 G HN 2.169 nan 8.290 nan 0.000 0.584 171 A N -0.317 122.516 122.820 0.023 0.000 2.531 171 A HA 0.503 4.823 4.320 -0.001 0.000 0.236 171 A C 0.737 178.329 177.584 0.012 0.000 1.062 171 A CA 0.824 52.873 52.037 0.021 0.000 0.760 171 A CB -0.305 18.711 19.000 0.027 0.000 0.995 171 A HN 1.747 nan 8.150 nan 0.000 0.501 172 S N 1.183 116.888 115.700 0.009 0.000 2.599 172 S HA 0.491 4.960 4.470 -0.001 0.000 0.294 172 S C 0.672 175.277 174.600 0.008 0.000 1.094 172 S CA -0.206 57.997 58.200 0.005 0.000 0.931 172 S CB 1.312 64.510 63.200 -0.004 0.000 1.093 172 S HN 0.684 nan 8.310 nan 0.000 0.488 173 V N 1.848 121.767 119.914 0.009 0.000 2.282 173 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 173 V C 2.950 179.049 176.094 0.009 0.000 1.057 173 V CA 2.526 64.833 62.300 0.011 0.000 1.032 173 V CB -1.086 30.744 31.823 0.012 0.000 0.645 173 V HN 1.041 nan 8.190 nan 0.000 0.447 174 Q N -0.141 119.661 119.800 0.004 0.000 2.061 174 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 174 Q C 2.248 178.249 176.000 0.002 0.000 0.984 174 Q CA 2.304 58.107 55.803 0.001 0.000 0.846 174 Q CB -0.290 28.445 28.738 -0.005 0.000 0.902 174 Q HN 0.636 nan 8.270 nan 0.000 0.421 175 A N -0.041 122.780 122.820 0.002 0.000 1.877 175 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 175 A C 2.226 179.817 177.584 0.012 0.000 1.186 175 A CA 1.547 53.587 52.037 0.005 0.000 0.620 175 A CB -0.754 18.248 19.000 0.004 0.000 0.822 175 A HN 0.315 nan 8.150 nan 0.000 0.443 176 V N 0.186 120.109 119.914 0.016 0.000 2.343 176 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 176 V C 2.403 178.506 176.094 0.016 0.000 1.051 176 V CA 2.314 64.626 62.300 0.021 0.000 1.036 176 V CB -0.908 30.930 31.823 0.024 0.000 0.654 176 V HN 0.640 nan 8.190 nan 0.000 0.451 177 E N -0.051 120.156 120.200 0.013 0.000 2.085 177 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 177 E C 2.163 178.767 176.600 0.007 0.000 0.994 177 E CA 1.614 58.020 56.400 0.010 0.000 0.801 177 E CB -0.242 29.463 29.700 0.009 0.000 0.743 177 E HN 0.563 nan 8.360 nan 0.000 0.453 178 I N 0.601 121.174 120.570 0.006 0.000 2.179 178 I HA -0.318 3.852 4.170 -0.001 0.000 0.242 178 I C 2.475 178.595 176.117 0.005 0.000 1.088 178 I CA 1.243 62.545 61.300 0.005 0.000 1.357 178 I CB -0.193 37.809 38.000 0.004 0.000 1.051 178 I HN 0.139 nan 8.210 nan 0.000 0.409 179 M N 0.158 119.764 119.600 0.009 0.000 2.117 179 M HA -0.184 4.296 4.480 -0.001 0.000 0.262 179 M C 2.513 178.815 176.300 0.003 0.000 1.065 179 M CA 2.060 57.367 55.300 0.011 0.000 1.114 179 M CB -0.527 32.086 32.600 0.022 0.000 1.361 179 M HN 0.316 nan 8.290 nan 0.000 0.408 180 A N 0.360 123.182 122.820 0.003 0.000 1.898 180 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 180 A C 2.187 179.766 177.584 -0.009 0.000 1.181 180 A CA 1.437 53.470 52.037 -0.005 0.000 0.620 180 A CB -0.579 18.421 19.000 -0.000 0.000 0.819 180 A HN 0.412 nan 8.150 nan 0.000 0.442 181 R N -0.939 119.558 120.500 -0.004 0.000 2.115 181 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 181 R C 2.059 178.355 176.300 -0.007 0.000 1.111 181 R CA 1.731 57.828 56.100 -0.005 0.000 0.976 181 R CB -0.475 29.823 30.300 -0.002 0.000 0.870 181 R HN 0.552 nan 8.270 nan 0.000 0.445 182 T N -0.176 114.374 114.554 -0.005 0.000 2.852 182 T HA -0.042 4.307 4.350 -0.001 0.000 0.256 182 T C 1.631 176.325 174.700 -0.010 0.000 1.038 182 T CA 1.458 63.555 62.100 -0.005 0.000 1.141 182 T CB 0.240 69.108 68.868 -0.001 0.000 0.869 182 T HN 0.263 nan 8.240 nan 0.000 0.439 183 V N -1.765 118.140 119.914 -0.015 0.000 3.382 183 V HA 0.588 4.708 4.120 -0.001 0.000 0.296 183 V C 1.937 178.006 176.094 -0.042 0.000 1.529 183 V CA 0.299 62.585 62.300 -0.024 0.000 1.048 183 V CB -0.281 31.530 31.823 -0.020 0.000 0.878 183 V HN 0.335 nan 8.190 nan 0.000 0.442 184 G N 0.697 109.473 108.800 -0.040 0.000 2.559 184 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.216 184 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.216 184 G C 1.280 176.143 174.900 -0.062 0.000 1.126 184 G CA 1.274 46.340 45.100 -0.057 0.000 0.778 184 G HN 0.797 nan 8.290 nan 0.000 0.543 185 E N 0.612 120.783 120.200 -0.048 0.000 2.208 185 E HA 0.015 4.365 4.350 -0.001 0.000 0.193 185 E C 2.321 178.886 176.600 -0.058 0.000 0.988 185 E CA 1.174 57.546 56.400 -0.046 0.000 0.828 185 E CB -0.317 29.364 29.700 -0.032 0.000 0.763 185 E HN 0.574 nan 8.360 nan 0.000 0.478 186 R N -2.266 118.194 120.500 -0.066 0.000 2.342 186 R HA 0.324 4.664 4.340 -0.001 0.000 0.204 186 R C -0.360 175.870 176.300 -0.115 0.000 0.882 186 R CA -0.284 55.771 56.100 -0.074 0.000 1.041 186 R CB 0.579 30.849 30.300 -0.051 0.000 1.188 186 R HN 0.233 nan 8.270 nan 0.000 0.598 187 L N -0.050 121.090 121.223 -0.139 0.000 2.334 187 L HA 0.455 4.795 4.340 -0.001 0.000 0.273 187 L C 0.567 177.227 176.870 -0.350 0.000 1.013 187 L CA -0.495 54.213 54.840 -0.220 0.000 0.816 187 L CB 1.560 43.541 42.059 -0.130 0.000 1.278 187 L HN 0.006 nan 8.230 nan 0.000 0.431 188 G N 0.957 109.308 108.800 -0.748 0.000 2.594 188 G HA2 0.469 4.428 3.960 -0.001 0.000 0.243 188 G HA3 0.469 4.428 3.960 -0.001 0.000 0.243 188 G C -0.997 173.690 174.900 -0.355 0.000 1.229 188 G CA -0.251 44.270 45.100 -0.965 0.000 0.843 188 G HN 0.370 nan 8.290 nan 0.000 0.578 189 V N 1.192 121.097 119.914 -0.015 0.000 2.443 189 V HA 0.362 4.482 4.120 -0.001 0.000 0.293 189 V C 0.051 176.295 176.094 0.249 0.000 1.021 189 V CA -0.834 61.548 62.300 0.137 0.000 0.848 189 V CB 1.450 33.303 31.823 0.048 0.000 0.998 189 V HN 0.793 nan 8.190 nan 0.000 0.424 190 K N 3.922 124.486 120.400 0.273 0.000 2.240 190 K HA 0.778 5.097 4.320 -0.001 0.000 0.271 190 K C -0.161 176.491 176.600 0.087 0.000 1.018 190 K CA -0.358 56.016 56.287 0.146 0.000 0.874 190 K CB 1.403 33.922 32.500 0.032 0.000 1.098 190 K HN 0.803 nan 8.250 nan 0.000 0.458 191 A N 3.027 125.883 122.820 0.062 0.000 2.301 191 A HA 0.548 4.867 4.320 -0.001 0.000 0.298 191 A C -0.737 176.873 177.584 0.043 0.000 1.185 191 A CA -0.417 51.649 52.037 0.048 0.000 0.830 191 A CB 0.597 19.620 19.000 0.038 0.000 1.112 191 A HN 0.820 nan 8.150 nan 0.000 0.508 192 S N 0.634 116.363 115.700 0.049 0.000 2.570 192 S HA 0.841 5.310 4.470 -0.001 0.000 0.270 192 S C -0.245 174.386 174.600 0.052 0.000 1.149 192 S CA -0.203 58.029 58.200 0.053 0.000 0.837 192 S CB 1.107 64.349 63.200 0.070 0.000 1.124 192 S HN 2.616 nan 8.310 nan 0.000 0.465 193 G N -0.332 108.495 108.800 0.045 0.000 3.391 193 G HA2 0.432 4.391 3.960 -0.001 0.000 0.683 193 G HA3 0.432 4.391 3.960 -0.001 0.000 0.683 193 G C 0.979 175.885 174.900 0.010 0.000 1.071 193 G CA 0.283 45.399 45.100 0.027 0.000 0.904 193 G HN 2.587 nan 8.290 nan 0.000 0.452 194 G N 0.461 109.256 108.800 -0.008 0.000 2.148 194 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.254 194 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.254 194 G C 0.502 175.402 174.900 0.001 0.000 0.981 194 G CA 0.514 45.608 45.100 -0.010 0.000 0.670 194 G HN 1.707 nan 8.290 nan 0.000 0.528 195 I N 0.605 121.183 120.570 0.012 0.000 2.269 195 I HA 0.307 4.476 4.170 -0.001 0.000 0.293 195 I C 1.540 177.670 176.117 0.022 0.000 1.106 195 I CA -0.360 60.952 61.300 0.020 0.000 1.248 195 I CB 0.654 38.673 38.000 0.032 0.000 1.444 195 I HN 0.094 nan 8.210 nan 0.000 0.497 196 R N 2.468 122.975 120.500 0.011 0.000 2.307 196 R HA 0.120 4.459 4.340 -0.001 0.000 0.200 196 R C 0.535 176.836 176.300 0.003 0.000 0.893 196 R CA 0.332 56.437 56.100 0.008 0.000 1.042 196 R CB 0.596 30.895 30.300 -0.002 0.000 1.059 196 R HN 0.663 nan 8.270 nan 0.000 0.530 197 T N -3.976 110.573 114.554 -0.009 0.000 2.916 197 T HA 0.557 4.907 4.350 -0.001 0.000 0.292 197 T C 0.965 175.623 174.700 -0.070 0.000 1.055 197 T CA -0.448 61.627 62.100 -0.043 0.000 1.009 197 T CB 2.238 71.072 68.868 -0.057 0.000 1.118 197 T HN -0.039 nan 8.240 nan 0.000 0.497 198 A N 0.767 123.473 122.820 -0.190 0.000 1.940 198 A HA 0.123 4.443 4.320 -0.001 0.000 0.219 198 A C 2.508 179.894 177.584 -0.330 0.000 1.176 198 A CA 2.335 54.093 52.037 -0.466 0.000 0.631 198 A CB -1.766 16.611 19.000 -1.037 0.000 0.814 198 A HN 1.259 nan 8.150 nan 0.000 0.446 199 E N -0.208 119.866 120.200 -0.209 0.000 2.085 199 E HA -0.300 4.050 4.350 -0.001 0.000 0.194 199 E C 1.946 178.524 176.600 -0.038 0.000 0.994 199 E CA 1.798 58.135 56.400 -0.105 0.000 0.801 199 E CB -0.822 28.832 29.700 -0.077 0.000 0.743 199 E HN 0.875 nan 8.360 nan 0.000 0.453 200 Q N -0.597 119.186 119.800 -0.028 0.000 2.046 200 Q HA 0.068 4.408 4.340 -0.001 0.000 0.200 200 Q C 2.696 178.712 176.000 0.026 0.000 0.975 200 Q CA 1.336 57.140 55.803 0.001 0.000 0.836 200 Q CB -0.200 28.538 28.738 0.000 0.000 0.896 200 Q HN 0.586 nan 8.270 nan 0.000 0.428 201 A N 1.219 124.071 122.820 0.053 0.000 1.908 201 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 201 A C 2.317 179.950 177.584 0.082 0.000 1.181 201 A CA 1.729 53.827 52.037 0.101 0.000 0.627 201 A CB -0.940 18.193 19.000 0.221 0.000 0.818 201 A HN 0.409 nan 8.150 nan 0.000 0.445 202 A N -0.178 122.723 122.820 0.136 0.000 1.902 202 A HA 0.137 4.457 4.320 -0.001 0.000 0.217 202 A C 2.514 180.128 177.584 0.051 0.000 1.181 202 A CA 2.164 54.239 52.037 0.063 0.000 0.623 202 A CB -1.049 18.068 19.000 0.195 0.000 0.818 202 A HN 1.113 nan 8.150 nan 0.000 0.443 203 A N -0.696 122.154 122.820 0.051 0.000 1.908 203 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 203 A C 2.184 179.790 177.584 0.036 0.000 1.181 203 A CA 2.124 54.188 52.037 0.045 0.000 0.627 203 A CB -0.484 18.533 19.000 0.029 0.000 0.818 203 A HN 0.451 nan 8.150 nan 0.000 0.445 204 M N -0.491 119.124 119.600 0.024 0.000 2.132 204 M HA -0.007 4.473 4.480 -0.001 0.000 0.263 204 M C 2.194 178.503 176.300 0.015 0.000 1.065 204 M CA 1.187 56.499 55.300 0.020 0.000 1.122 204 M CB -1.514 31.098 32.600 0.020 0.000 1.365 204 M HN 0.379 nan 8.290 nan 0.000 0.411 205 L N 0.075 121.290 121.223 -0.013 0.000 2.046 205 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 205 L C 1.999 178.906 176.870 0.061 0.000 1.077 205 L CA 1.042 55.872 54.840 -0.017 0.000 0.747 205 L CB -0.840 41.115 42.059 -0.173 0.000 0.896 205 L HN 0.260 nan 8.230 nan 0.000 0.432 206 D N 0.220 120.677 120.400 0.094 0.000 2.219 206 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 206 D C 2.124 178.462 176.300 0.063 0.000 0.970 206 D CA 1.300 55.368 54.000 0.112 0.000 0.851 206 D CB 0.051 40.927 40.800 0.126 0.000 0.943 206 D HN 0.314 nan 8.370 nan 0.000 0.488 207 A N -0.385 122.463 122.820 0.046 0.000 2.167 207 A HA 0.367 4.686 4.320 -0.001 0.000 0.214 207 A C 1.791 179.391 177.584 0.026 0.000 1.151 207 A CA 1.365 53.421 52.037 0.032 0.000 0.735 207 A CB 0.061 19.076 19.000 0.026 0.000 0.802 207 A HN 0.287 nan 8.150 nan 0.000 0.467 208 G N -2.671 106.146 108.800 0.029 0.000 2.227 208 G HA2 0.239 4.199 3.960 -0.001 0.000 0.168 208 G HA3 0.239 4.199 3.960 -0.001 0.000 0.168 208 G C 0.316 175.229 174.900 0.020 0.000 1.006 208 G CA -0.011 45.101 45.100 0.020 0.000 0.684 208 G HN 1.359 nan 8.290 nan 0.000 0.489 209 A N 0.734 123.571 122.820 0.027 0.000 2.477 209 A HA 0.631 4.950 4.320 -0.001 0.000 0.246 209 A C 1.466 179.069 177.584 0.032 0.000 1.078 209 A CA 1.581 53.640 52.037 0.037 0.000 0.770 209 A CB 0.337 19.357 19.000 0.034 0.000 1.011 209 A HN 1.453 nan 8.150 nan 0.000 0.494 210 T N -1.035 113.555 114.554 0.060 0.000 3.044 210 T HA 0.431 4.781 4.350 -0.001 0.000 0.260 210 T C 0.394 175.145 174.700 0.085 0.000 1.019 210 T CA -0.065 62.067 62.100 0.054 0.000 0.921 210 T CB -0.064 68.816 68.868 0.020 0.000 1.053 210 T HN 0.708 nan 8.240 nan 0.000 0.533 211 R N 0.163 120.724 120.500 0.100 0.000 2.643 211 R HA 0.717 5.056 4.340 -0.001 0.000 0.269 211 R C -2.230 174.075 176.300 0.008 0.000 1.037 211 R CA -0.756 55.356 56.100 0.020 0.000 0.894 211 R CB 1.301 31.575 30.300 -0.043 0.000 1.238 211 R HN 0.243 nan 8.270 nan 0.000 0.459 212 L N 2.035 123.250 121.223 -0.012 0.000 2.365 212 L HA 0.703 5.042 4.340 -0.001 0.000 0.273 212 L C 0.226 177.104 176.870 0.014 0.000 1.000 212 L CA -1.128 53.716 54.840 0.008 0.000 0.819 212 L CB 2.434 44.501 42.059 0.013 0.000 1.284 212 L HN 0.840 nan 8.230 nan 0.000 0.418 213 G N 4.083 112.896 108.800 0.022 0.000 2.347 213 G HA2 0.674 4.634 3.960 -0.001 0.000 0.314 213 G HA3 0.674 4.634 3.960 -0.001 0.000 0.314 213 G C -0.840 174.086 174.900 0.042 0.000 1.126 213 G CA -0.284 44.832 45.100 0.027 0.000 0.929 213 G HN 0.350 nan 8.290 nan 0.000 0.441 214 L N 1.976 123.234 121.223 0.058 0.000 2.381 214 L HA 0.401 4.740 4.340 -0.001 0.000 0.268 214 L C 1.141 178.048 176.870 0.063 0.000 0.997 214 L CA -0.918 53.967 54.840 0.075 0.000 0.818 214 L CB 2.478 44.606 42.059 0.116 0.000 1.310 214 L HN 0.641 nan 8.230 nan 0.000 0.416 215 S N -0.452 115.271 115.700 0.039 0.000 2.499 215 S HA 0.076 4.545 4.470 -0.001 0.000 0.225 215 S C 1.010 175.662 174.600 0.088 0.000 1.050 215 S CA 0.370 58.568 58.200 -0.004 0.000 0.928 215 S CB 0.289 63.471 63.200 -0.029 0.000 0.803 215 S HN 0.764 nan 8.310 nan 0.000 0.506 216 G N 1.236 110.097 108.800 0.102 0.000 4.403 216 G HA2 0.463 4.423 3.960 -0.001 0.000 0.297 216 G HA3 0.463 4.423 3.960 -0.001 0.000 0.297 216 G C 0.395 175.367 174.900 0.120 0.000 1.325 216 G CA -0.330 44.837 45.100 0.112 0.000 1.378 216 G HN 0.335 nan 8.290 nan 0.000 0.595 217 S N 0.381 116.188 115.700 0.179 0.000 2.383 217 S HA -0.120 4.350 4.470 -0.001 0.000 0.227 217 S C 2.325 176.942 174.600 0.029 0.000 1.026 217 S CA 0.663 58.921 58.200 0.096 0.000 0.981 217 S CB -0.032 63.192 63.200 0.040 0.000 0.818 217 S HN 0.617 nan 8.310 nan 0.000 0.472 218 R N 1.382 121.882 120.500 -0.000 0.000 2.081 218 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 218 R C 2.343 178.658 176.300 0.024 0.000 1.131 218 R CA 1.366 57.463 56.100 -0.004 0.000 0.960 218 R CB -0.466 29.827 30.300 -0.012 0.000 0.856 218 R HN 0.383 nan 8.270 nan 0.000 0.436 219 A N 0.160 122.998 122.820 0.030 0.000 1.933 219 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 219 A C 2.240 179.839 177.584 0.024 0.000 1.175 219 A CA 1.465 53.515 52.037 0.021 0.000 0.628 219 A CB -0.436 18.573 19.000 0.016 0.000 0.814 219 A HN 0.230 nan 8.150 nan 0.000 0.444 220 V N 0.128 120.073 119.914 0.052 0.000 2.261 220 V HA -0.258 3.862 4.120 -0.001 0.000 0.246 220 V C 2.563 178.757 176.094 0.167 0.000 1.047 220 V CA 2.006 64.357 62.300 0.085 0.000 1.015 220 V CB -0.776 31.124 31.823 0.129 0.000 0.642 220 V HN 0.576 nan 8.190 nan 0.000 0.446 221 L N -0.234 121.093 121.223 0.174 0.000 2.083 221 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 221 L C 2.284 179.261 176.870 0.179 0.000 1.083 221 L CA 1.425 56.401 54.840 0.227 0.000 0.752 221 L CB -0.717 41.406 42.059 0.108 0.000 0.899 221 L HN 0.335 nan 8.230 nan 0.000 0.433 222 D N 0.092 120.542 120.400 0.083 0.000 2.263 222 D HA -0.115 4.525 4.640 -0.001 0.000 0.208 222 D C 2.084 178.390 176.300 0.010 0.000 0.971 222 D CA 1.259 55.285 54.000 0.043 0.000 0.867 222 D CB -0.128 40.683 40.800 0.018 0.000 0.929 222 D HN 0.348 nan 8.370 nan 0.000 0.492 223 G N -1.002 107.772 108.800 -0.043 0.000 2.534 223 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 223 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 223 G C 1.102 175.834 174.900 -0.280 0.000 1.128 223 G CA -0.013 44.979 45.100 -0.180 0.000 0.784 223 G HN 0.203 nan 8.290 nan 0.000 0.542 224 F N 0.506 120.465 119.950 0.014 0.000 2.619 224 F HA 0.414 4.941 4.527 -0.000 0.000 0.293 224 F C 1.513 177.327 175.800 0.023 0.000 1.119 224 F CA 0.721 58.737 58.000 0.026 0.000 1.445 224 F CB 0.717 39.736 39.000 0.031 0.000 1.119 224 F HN 0.301 nan 8.300 nan 0.000 0.573 225 G N -0.913 107.983 108.800 0.161 0.000 2.337 225 G HA2 0.252 4.211 3.960 -0.001 0.000 0.298 225 G HA3 0.252 4.211 3.960 -0.001 0.000 0.298 225 G C -1.455 173.488 174.900 0.070 0.000 1.335 225 G CA -0.757 44.401 45.100 0.097 0.000 0.875 225 G HN -0.046 nan 8.290 nan 0.000 0.579 226 S N -0.668 115.060 115.700 0.047 0.000 2.580 226 S HA 0.672 5.141 4.470 -0.001 0.000 0.274 226 S C 1.152 175.771 174.600 0.032 0.000 1.329 226 S CA 0.743 58.963 58.200 0.033 0.000 1.036 226 S CB 0.544 63.758 63.200 0.023 0.000 0.919 226 S HN 1.948 nan 8.310 nan 0.000 0.515 227 A N 0.000 122.834 122.820 0.024 0.000 2.254 227 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 227 A CA 0.000 52.047 52.037 0.017 0.000 0.836 227 A CB 0.000 19.006 19.000 0.009 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486