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 3epc_1_1 DATA FIRST_RESID 20 DATA SEQUENCE AATSRDALPN TEASGPTHSK EIPALTAVET GATNPLVPSD TVQTRHVVQH DATA SEQUENCE RSRSESSIES FFARGACVTI MTVDNPASTT NKDKLFAVWK ITYKDTVQLR DATA SEQUENCE RKLEFFTYSR FDMELTFVVT ANFTETNNGH ALNQVYQIMY VPPGAPVPEK DATA SEQUENCE WDDYTWQTSS NPSIFYTYGT APARISVPYV GISNAYSHFY DGFSKVPLKD DATA SEQUENCE QSAALGDSLY GAASLNDFGI LAVRVVNDHN PTKVTSKIRV YLKPKHIRVW DATA SEQUENCE CPRPPRAVAY YGPGVDYKDG TLTPLSTKDL TTY 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.585 177.584 0.001 0.000 1.274 20 A CA 0.000 52.038 52.037 0.002 0.000 0.836 20 A CB 0.000 19.002 19.000 0.003 0.000 0.831 21 A N 1.861 124.681 122.820 0.001 0.000 2.496 21 A HA 0.479 4.799 4.320 0.000 0.000 0.278 21 A C 0.505 178.088 177.584 -0.001 0.000 1.137 21 A CA 1.022 53.059 52.037 0.000 0.000 0.805 21 A CB -0.891 18.108 19.000 -0.001 0.000 1.077 21 A HN 0.464 nan 8.150 nan 0.000 0.513 22 T N 2.725 117.280 114.554 0.001 0.000 2.901 22 T HA 0.184 4.534 4.350 0.000 0.000 0.301 22 T C 1.901 176.601 174.700 -0.001 0.000 1.012 22 T CA 0.578 62.678 62.100 0.001 0.000 1.135 22 T CB 0.918 69.788 68.868 0.004 0.000 0.936 22 T HN 1.085 nan 8.240 nan 0.000 0.539 23 S N 3.643 119.342 115.700 -0.002 0.000 2.413 23 S HA -0.263 4.207 4.470 0.000 0.000 0.237 23 S C 1.638 176.238 174.600 -0.000 0.000 1.044 23 S CA 1.357 59.555 58.200 -0.003 0.000 1.024 23 S CB -0.402 62.797 63.200 -0.001 0.000 0.829 23 S HN 0.846 nan 8.310 nan 0.000 0.475 24 R N 0.939 121.441 120.500 0.003 0.000 2.388 24 R HA 0.263 4.603 4.340 0.000 0.000 0.247 24 R C -1.109 175.196 176.300 0.009 0.000 0.931 24 R CA -0.245 55.859 56.100 0.006 0.000 1.082 24 R CB -0.185 30.119 30.300 0.007 0.000 1.135 24 R HN 0.189 nan 8.270 nan 0.000 0.525 25 D N 2.247 122.651 120.400 0.007 0.000 2.350 25 D HA 0.159 4.799 4.640 0.000 0.000 0.249 25 D C -0.124 176.182 176.300 0.010 0.000 1.119 25 D CA 0.064 54.070 54.000 0.010 0.000 0.886 25 D CB 1.573 42.377 40.800 0.006 0.000 1.195 25 D HN 0.351 nan 8.370 nan 0.000 0.437 26 A N 3.120 125.950 122.820 0.017 0.000 2.566 26 A HA 0.087 4.407 4.320 0.000 0.000 0.245 26 A C 0.670 178.251 177.584 -0.005 0.000 1.056 26 A CA -0.118 51.927 52.037 0.014 0.000 0.757 26 A CB -0.279 18.736 19.000 0.025 0.000 0.979 26 A HN 0.596 nan 8.150 nan 0.000 0.508 27 L N 3.650 124.866 121.223 -0.012 0.000 2.492 27 L HA 0.126 4.466 4.340 0.000 0.000 0.280 27 L C -1.623 175.228 176.870 -0.031 0.000 1.240 27 L CA -1.259 53.569 54.840 -0.020 0.000 0.831 27 L CB -0.173 41.873 42.059 -0.023 0.000 1.100 27 L HN 0.498 nan 8.230 nan 0.000 0.505 28 P HA -0.033 nan 4.420 nan 0.000 0.261 28 P C -0.992 176.285 177.300 -0.039 0.000 1.183 28 P CA 0.009 63.095 63.100 -0.023 0.000 0.761 28 P CB 0.068 31.761 31.700 -0.013 0.000 0.785 29 N N 1.720 120.397 118.700 -0.039 0.000 2.454 29 N HA 0.020 4.760 4.740 0.000 0.000 0.260 29 N C 0.034 175.524 175.510 -0.033 0.000 1.218 29 N CA 0.582 53.594 53.050 -0.063 0.000 0.904 29 N CB -0.312 38.160 38.487 -0.025 0.000 1.065 29 N HN 0.278 nan 8.380 nan 0.000 0.462 30 T N 3.316 117.825 114.554 -0.075 0.000 2.751 30 T HA 0.049 4.399 4.350 0.000 0.000 0.290 30 T C 0.266 174.995 174.700 0.048 0.000 0.919 30 T CA -0.291 61.790 62.100 -0.030 0.000 1.136 30 T CB 0.162 68.997 68.868 -0.055 0.000 0.875 30 T HN 0.199 nan 8.240 nan 0.000 0.532 31 E N 2.269 122.521 120.200 0.086 0.000 2.289 31 E HA 0.348 4.698 4.350 0.000 0.000 0.278 31 E C 0.198 176.857 176.600 0.098 0.000 1.032 31 E CA -0.489 55.999 56.400 0.147 0.000 0.854 31 E CB 0.920 30.667 29.700 0.078 0.000 1.046 31 E HN 0.718 nan 8.360 nan 0.000 0.409 32 A N 3.170 126.064 122.820 0.124 0.000 2.563 32 A HA 0.027 4.347 4.320 0.000 0.000 0.256 32 A C 0.435 178.038 177.584 0.032 0.000 1.056 32 A CA 0.516 52.594 52.037 0.068 0.000 0.775 32 A CB -0.078 18.953 19.000 0.051 0.000 0.973 32 A HN 0.342 nan 8.150 nan 0.000 0.516 33 S N 2.149 117.865 115.700 0.028 0.000 2.552 33 S HA 0.662 5.132 4.470 0.000 0.000 0.314 33 S C 0.503 175.112 174.600 0.015 0.000 1.099 33 S CA 0.055 58.265 58.200 0.018 0.000 1.070 33 S CB 0.835 64.044 63.200 0.016 0.000 0.998 33 S HN 1.271 nan 8.310 nan 0.000 0.474 34 G N 3.837 112.645 108.800 0.013 0.000 2.532 34 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 34 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 34 G C -2.688 172.221 174.900 0.015 0.000 1.349 34 G CA -1.438 43.670 45.100 0.013 0.000 1.038 34 G HN 0.563 nan 8.290 nan 0.000 0.518 35 P HA 0.256 nan 4.420 nan 0.000 0.269 35 P C -0.491 176.828 177.300 0.031 0.000 1.217 35 P CA 0.171 63.285 63.100 0.023 0.000 0.783 35 P CB 0.691 32.408 31.700 0.028 0.000 0.898 36 T N 0.578 115.154 114.554 0.036 0.000 3.071 36 T HA 0.238 4.589 4.350 0.000 0.000 0.311 36 T C -1.049 173.695 174.700 0.073 0.000 1.042 36 T CA -0.286 61.843 62.100 0.048 0.000 1.028 36 T CB 0.435 69.317 68.868 0.024 0.000 1.068 36 T HN 0.512 nan 8.240 nan 0.000 0.451 37 H N 1.790 120.861 119.070 0.001 0.000 2.439 37 H HA 0.585 5.141 4.556 0.000 0.000 0.230 37 H C -0.046 175.282 175.328 0.001 0.000 1.420 37 H CA -0.246 55.802 56.048 0.001 0.000 1.305 37 H CB 0.189 29.951 29.762 0.001 0.000 1.667 37 H HN 0.522 nan 8.280 nan 0.000 0.515 38 S N 0.797 116.572 115.700 0.125 0.000 2.715 38 S HA 0.280 4.750 4.470 0.000 0.000 0.307 38 S C 0.793 175.425 174.600 0.054 0.000 1.119 38 S CA -0.889 57.370 58.200 0.098 0.000 0.937 38 S CB 2.005 65.239 63.200 0.056 0.000 1.150 38 S HN 0.541 nan 8.310 nan 0.000 0.521 39 K N 0.351 120.780 120.400 0.049 0.000 2.486 39 K HA 0.114 4.434 4.320 0.000 0.000 0.194 39 K C -0.176 176.433 176.600 0.016 0.000 1.033 39 K CA 0.481 56.785 56.287 0.029 0.000 1.004 39 K CB -0.014 32.502 32.500 0.027 0.000 0.798 39 K HN 0.604 nan 8.250 nan 0.000 0.495 40 E N 1.469 121.679 120.200 0.016 0.000 2.257 40 E HA 0.051 4.401 4.350 0.000 0.000 0.278 40 E C -0.210 176.391 176.600 0.002 0.000 1.049 40 E CA -0.086 56.319 56.400 0.009 0.000 0.876 40 E CB 0.545 30.251 29.700 0.010 0.000 1.035 40 E HN 0.238 nan 8.360 nan 0.000 0.419 41 I N 1.002 121.573 120.570 0.001 0.000 2.802 41 I HA 0.261 4.431 4.170 0.000 0.000 0.307 41 I C -2.052 174.063 176.117 -0.002 0.000 1.232 41 I CA -2.017 59.281 61.300 -0.003 0.000 1.060 41 I CB 0.307 38.305 38.000 -0.004 0.000 1.866 41 I HN 0.239 nan 8.210 nan 0.000 0.568 42 P HA -0.244 nan 4.420 nan 0.000 0.215 42 P C 1.846 179.145 177.300 -0.002 0.000 1.157 42 P CA 2.012 65.111 63.100 -0.001 0.000 0.874 42 P CB 0.248 31.948 31.700 0.000 0.000 0.790 43 A N -0.445 122.373 122.820 -0.004 0.000 1.978 43 A HA -0.113 4.207 4.320 0.000 0.000 0.220 43 A C 1.439 179.020 177.584 -0.004 0.000 1.170 43 A CA 0.957 52.992 52.037 -0.005 0.000 0.636 43 A CB -1.283 17.712 19.000 -0.007 0.000 0.810 43 A HN 0.171 nan 8.150 nan 0.000 0.448 44 L N -0.240 120.980 121.223 -0.005 0.000 2.305 44 L HA 0.453 4.793 4.340 0.000 0.000 0.281 44 L C 0.493 177.362 176.870 -0.002 0.000 1.085 44 L CA -0.148 54.689 54.840 -0.004 0.000 0.813 44 L CB 1.412 43.468 42.059 -0.005 0.000 1.157 44 L HN 0.354 nan 8.230 nan 0.000 0.436 45 T N 1.671 116.225 114.554 -0.001 0.000 2.637 45 T HA 0.707 5.057 4.350 0.000 0.000 0.303 45 T C -1.825 172.875 174.700 0.000 0.000 1.288 45 T CA 0.045 62.145 62.100 0.000 0.000 1.040 45 T CB 1.647 70.516 68.868 0.001 0.000 1.644 45 T HN 0.556 nan 8.240 nan 0.000 0.480 46 A N 1.839 124.660 122.820 0.001 0.000 3.156 46 A HA 0.539 4.859 4.320 0.000 0.000 0.311 46 A C 1.256 178.842 177.584 0.002 0.000 1.129 46 A CA 0.169 52.207 52.037 0.002 0.000 0.809 46 A CB -0.224 18.777 19.000 0.002 0.000 1.257 46 A HN 1.474 nan 8.150 nan 0.000 0.491 47 V N -0.274 119.641 119.914 0.002 0.000 2.613 47 V HA -0.306 3.814 4.120 0.000 0.000 0.259 47 V C 1.679 177.775 176.094 0.003 0.000 1.099 47 V CA 2.655 64.956 62.300 0.002 0.000 1.115 47 V CB -0.999 30.824 31.823 0.001 0.000 0.686 47 V HN 0.714 nan 8.190 nan 0.000 0.481 48 E N 1.723 121.925 120.200 0.002 0.000 2.187 48 E HA -0.202 4.148 4.350 0.000 0.000 0.199 48 E C 2.367 178.969 176.600 0.005 0.000 1.004 48 E CA 2.254 58.656 56.400 0.003 0.000 0.813 48 E CB -0.763 28.938 29.700 0.003 0.000 0.736 48 E HN 0.977 nan 8.360 nan 0.000 0.468 49 T N -3.390 111.168 114.554 0.005 0.000 3.025 49 T HA -0.024 4.326 4.350 0.000 0.000 0.270 49 T C 1.717 176.422 174.700 0.009 0.000 1.126 49 T CA 0.882 62.986 62.100 0.007 0.000 1.105 49 T CB -0.170 68.703 68.868 0.007 0.000 0.884 49 T HN 0.357 nan 8.240 nan 0.000 0.522 50 G N 0.708 109.512 108.800 0.008 0.000 2.194 50 G HA2 0.012 3.972 3.960 0.000 0.000 0.236 50 G HA3 0.012 3.972 3.960 0.000 0.000 0.236 50 G C 0.216 175.122 174.900 0.011 0.000 0.987 50 G CA -0.128 44.978 45.100 0.010 0.000 0.635 50 G HN 1.219 nan 8.290 nan 0.000 0.520 51 A N -0.113 122.713 122.820 0.010 0.000 2.295 51 A HA 0.813 5.133 4.320 0.000 0.000 0.318 51 A C 0.279 177.868 177.584 0.008 0.000 1.134 51 A CA 0.550 52.593 52.037 0.010 0.000 0.827 51 A CB 0.973 19.978 19.000 0.010 0.000 1.136 51 A HN 0.670 nan 8.150 nan 0.000 0.493 52 T N 2.348 116.907 114.554 0.008 0.000 2.743 52 T HA 0.181 4.531 4.350 0.000 0.000 0.292 52 T C 0.227 174.930 174.700 0.005 0.000 0.972 52 T CA -0.366 61.738 62.100 0.006 0.000 0.967 52 T CB 0.100 68.972 68.868 0.006 0.000 0.926 52 T HN 0.612 nan 8.240 nan 0.000 0.459 53 N N 5.326 124.028 118.700 0.004 0.000 2.291 53 N HA -0.023 4.717 4.740 0.000 0.000 0.281 53 N C -1.599 173.913 175.510 0.002 0.000 1.388 53 N CA -1.408 51.644 53.050 0.003 0.000 0.920 53 N CB 0.570 39.058 38.487 0.002 0.000 1.276 53 N HN 0.350 nan 8.380 nan 0.000 0.493 54 P HA -0.066 nan 4.420 nan 0.000 0.296 54 P C 0.192 177.493 177.300 0.001 0.000 1.447 54 P CA 0.282 63.383 63.100 0.002 0.000 0.750 54 P CB -0.127 31.575 31.700 0.003 0.000 1.451 55 L N 0.144 121.368 121.223 0.001 0.000 2.483 55 L HA 0.154 4.494 4.340 0.000 0.000 0.275 55 L C 0.812 177.681 176.870 -0.001 0.000 1.220 55 L CA 0.037 54.877 54.840 0.000 0.000 0.833 55 L CB 0.437 42.496 42.059 -0.000 0.000 1.102 55 L HN -0.089 nan 8.230 nan 0.000 0.490 56 V N -0.714 119.199 119.914 -0.001 0.000 2.841 56 V HA 0.348 4.468 4.120 0.000 0.000 0.310 56 V C -1.954 174.139 176.094 -0.001 0.000 1.090 56 V CA -1.597 60.701 62.300 -0.002 0.000 0.930 56 V CB 1.334 33.156 31.823 -0.001 0.000 1.014 56 V HN 0.517 nan 8.190 nan 0.000 0.425 57 P HA -0.360 nan 4.420 nan 0.000 0.230 57 P C 1.798 179.098 177.300 0.000 0.000 1.150 57 P CA 2.930 66.029 63.100 -0.003 0.000 0.933 57 P CB -0.229 31.468 31.700 -0.005 0.000 0.785 58 S N -1.963 113.738 115.700 0.003 0.000 2.500 58 S HA -0.156 4.314 4.470 0.000 0.000 0.239 58 S C 1.543 176.146 174.600 0.005 0.000 0.989 58 S CA 1.339 59.543 58.200 0.006 0.000 0.951 58 S CB -0.942 62.265 63.200 0.011 0.000 0.759 58 S HN 0.104 nan 8.310 nan 0.000 0.523 59 D N 1.701 122.103 120.400 0.003 0.000 2.213 59 D HA 0.021 4.661 4.640 0.000 0.000 0.205 59 D C 1.909 178.209 176.300 0.000 0.000 0.961 59 D CA 1.763 55.764 54.000 0.002 0.000 0.853 59 D CB -0.160 40.641 40.800 0.001 0.000 0.967 59 D HN 0.772 nan 8.370 nan 0.000 0.496 60 T N -2.307 112.246 114.554 -0.000 0.000 3.003 60 T HA 0.312 4.662 4.350 0.000 0.000 0.261 60 T C 0.521 175.220 174.700 -0.002 0.000 1.003 60 T CA -0.283 61.815 62.100 -0.003 0.000 0.917 60 T CB 0.204 69.071 68.868 -0.003 0.000 1.084 60 T HN -0.009 nan 8.240 nan 0.000 0.522 61 V N -2.044 117.870 119.914 -0.000 0.000 3.178 61 V HA 0.529 4.649 4.120 0.000 0.000 0.302 61 V C -1.462 174.634 176.094 0.004 0.000 1.262 61 V CA -1.351 60.950 62.300 0.001 0.000 1.030 61 V CB 2.100 33.923 31.823 0.000 0.000 1.074 61 V HN 0.104 nan 8.190 nan 0.000 0.438 62 Q N 2.674 122.477 119.800 0.005 0.000 2.276 62 Q HA 0.361 4.701 4.340 0.000 0.000 0.267 62 Q C 0.246 176.251 176.000 0.009 0.000 1.135 62 Q CA 0.346 56.154 55.803 0.008 0.000 0.910 62 Q CB 0.681 29.424 28.738 0.009 0.000 1.271 62 Q HN 1.007 nan 8.270 nan 0.000 0.417 63 T N 0.292 114.853 114.554 0.012 0.000 2.929 63 T HA 0.580 4.930 4.350 0.000 0.000 0.284 63 T C -0.001 174.714 174.700 0.024 0.000 1.014 63 T CA -1.122 60.986 62.100 0.013 0.000 1.051 63 T CB 1.530 70.405 68.868 0.013 0.000 1.028 63 T HN 0.623 nan 8.240 nan 0.000 0.485 64 R N 0.946 121.459 120.500 0.022 0.000 2.549 64 R HA 0.336 4.676 4.340 0.000 0.000 0.267 64 R C -0.036 176.304 176.300 0.067 0.000 1.045 64 R CA -0.880 55.244 56.100 0.040 0.000 1.115 64 R CB 0.510 30.824 30.300 0.023 0.000 1.121 64 R HN 0.858 nan 8.270 nan 0.000 0.543 65 H N 1.527 120.591 119.070 -0.011 0.000 2.955 65 H HA 0.200 4.756 4.556 0.000 0.000 0.290 65 H C -1.168 174.147 175.328 -0.022 0.000 1.047 65 H CA -0.246 55.793 56.048 -0.015 0.000 1.484 65 H CB 0.751 30.506 29.762 -0.012 0.000 1.501 65 H HN 0.265 nan 8.280 nan 0.000 0.521 66 V N 7.035 126.639 119.914 -0.517 0.000 2.409 66 V HA 0.037 4.158 4.120 0.000 0.000 0.290 66 V C 0.055 175.842 176.094 -0.512 0.000 1.017 66 V CA -0.884 61.145 62.300 -0.452 0.000 0.841 66 V CB 1.591 33.284 31.823 -0.217 0.000 1.003 66 V HN 0.536 nan 8.190 nan 0.000 0.426 67 V N 4.764 124.385 119.914 -0.488 0.000 2.377 67 V HA 0.081 4.201 4.120 0.000 0.000 0.254 67 V C 0.582 176.329 176.094 -0.578 0.000 1.060 67 V CA 0.011 62.071 62.300 -0.401 0.000 1.068 67 V CB 0.632 32.300 31.823 -0.259 0.000 1.113 67 V HN 0.933 nan 8.190 nan 0.000 0.484 68 Q N 4.098 123.656 119.800 -0.404 0.000 2.262 68 Q HA 0.059 4.399 4.340 0.000 0.000 0.272 68 Q C 0.796 176.569 176.000 -0.379 0.000 1.076 68 Q CA 0.562 56.149 55.803 -0.359 0.000 0.905 68 Q CB 0.348 28.985 28.738 -0.169 0.000 1.182 68 Q HN 0.666 nan 8.270 nan 0.000 0.390 69 H N 2.991 122.044 119.070 -0.029 0.000 2.595 69 H HA 0.210 4.766 4.556 0.000 0.000 0.265 69 H C -0.066 175.252 175.328 -0.016 0.000 0.953 69 H CA 0.077 56.113 56.048 -0.020 0.000 1.197 69 H CB 0.523 30.274 29.762 -0.019 0.000 1.438 69 H HN 0.407 nan 8.280 nan 0.000 0.531 70 R N 1.176 121.715 120.500 0.064 0.000 2.623 70 R HA 0.180 4.520 4.340 0.000 0.000 0.271 70 R C 0.150 176.461 176.300 0.017 0.000 1.043 70 R CA 0.222 56.342 56.100 0.034 0.000 1.083 70 R CB 0.712 31.018 30.300 0.010 0.000 0.974 70 R HN 0.001 nan 8.270 nan 0.000 0.436 71 S N 0.264 115.973 115.700 0.015 0.000 2.568 71 S HA 0.337 4.807 4.470 0.000 0.000 0.293 71 S C 0.292 174.892 174.600 -0.001 0.000 1.089 71 S CA -0.827 57.377 58.200 0.007 0.000 0.945 71 S CB 1.413 64.620 63.200 0.011 0.000 1.077 71 S HN 0.583 nan 8.310 nan 0.000 0.485 72 R N 1.267 121.764 120.500 -0.005 0.000 2.426 72 R HA 0.104 4.444 4.340 0.000 0.000 0.263 72 R C 1.802 178.097 176.300 -0.008 0.000 0.961 72 R CA 0.463 56.556 56.100 -0.012 0.000 1.086 72 R CB -0.115 30.174 30.300 -0.019 0.000 1.186 72 R HN 0.734 nan 8.270 nan 0.000 0.537 73 S N 1.440 117.139 115.700 -0.001 0.000 2.380 73 S HA -0.305 4.165 4.470 0.000 0.000 0.229 73 S C 1.779 176.383 174.600 0.007 0.000 1.050 73 S CA 1.433 59.635 58.200 0.003 0.000 1.100 73 S CB -0.283 62.920 63.200 0.005 0.000 0.984 73 S HN 0.416 nan 8.310 nan 0.000 0.434 74 E N 1.110 121.314 120.200 0.006 0.000 2.338 74 E HA -0.078 4.272 4.350 0.000 0.000 0.197 74 E C 1.727 178.344 176.600 0.029 0.000 1.007 74 E CA 0.926 57.334 56.400 0.014 0.000 0.849 74 E CB -0.097 29.608 29.700 0.009 0.000 0.774 74 E HN 0.785 nan 8.360 nan 0.000 0.506 75 S N -0.199 115.506 115.700 0.008 0.000 2.575 75 S HA 0.020 4.490 4.470 0.000 0.000 0.215 75 S C 0.760 175.337 174.600 -0.038 0.000 0.966 75 S CA -0.093 58.096 58.200 -0.017 0.000 0.911 75 S CB 0.120 63.284 63.200 -0.061 0.000 0.780 75 S HN 0.147 nan 8.310 nan 0.000 0.514 76 S N 1.545 117.245 115.700 0.000 0.000 2.579 76 S HA 0.256 4.726 4.470 0.000 0.000 0.275 76 S C 1.415 176.048 174.600 0.054 0.000 1.345 76 S CA -0.801 57.402 58.200 0.005 0.000 1.031 76 S CB 0.034 63.242 63.200 0.013 0.000 0.892 76 S HN 0.131 nan 8.310 nan 0.000 0.529 77 I N 1.772 122.364 120.570 0.038 0.000 2.113 77 I HA -0.187 3.983 4.170 0.000 0.000 0.242 77 I C 2.673 178.954 176.117 0.273 0.000 1.057 77 I CA 1.636 63.020 61.300 0.140 0.000 1.314 77 I CB -1.861 36.148 38.000 0.015 0.000 1.022 77 I HN 0.767 nan 8.210 nan 0.000 0.408 78 E N 0.583 120.866 120.200 0.139 0.000 2.038 78 E HA -0.175 4.175 4.350 0.000 0.000 0.195 78 E C 2.384 179.059 176.600 0.125 0.000 1.000 78 E CA 1.645 58.121 56.400 0.128 0.000 0.803 78 E CB -0.241 29.498 29.700 0.065 0.000 0.750 78 E HN 0.407 nan 8.360 nan 0.000 0.448 79 S N 0.665 116.421 115.700 0.093 0.000 2.359 79 S HA -0.167 4.303 4.470 0.000 0.000 0.224 79 S C 1.650 176.290 174.600 0.067 0.000 1.035 79 S CA 0.982 59.220 58.200 0.063 0.000 1.018 79 S CB -0.429 62.800 63.200 0.048 0.000 0.876 79 S HN 0.241 nan 8.310 nan 0.000 0.448 80 F N 1.021 120.915 119.950 -0.093 0.000 2.154 80 F HA -0.095 4.432 4.527 0.000 0.000 0.301 80 F C 1.366 176.929 175.800 -0.395 0.000 1.087 80 F CA 1.189 59.033 58.000 -0.260 0.000 1.274 80 F CB -0.316 38.447 39.000 -0.397 0.000 1.009 80 F HN 0.187 nan 8.300 nan 0.000 0.485 81 F N -0.633 119.281 119.950 -0.060 0.000 2.731 81 F HA 0.381 4.908 4.527 0.000 0.000 0.298 81 F C 1.886 177.582 175.800 -0.173 0.000 1.106 81 F CA 0.376 58.259 58.000 -0.195 0.000 1.329 81 F CB -0.907 38.008 39.000 -0.141 0.000 1.100 81 F HN -0.100 nan 8.300 nan 0.000 0.592 82 A N 1.107 123.958 122.820 0.050 0.000 2.167 82 A HA 0.093 4.413 4.320 0.000 0.000 0.220 82 A C 0.562 178.116 177.584 -0.049 0.000 1.548 82 A CA 0.572 52.603 52.037 -0.010 0.000 1.583 82 A CB -1.173 17.823 19.000 -0.008 0.000 0.761 82 A HN 0.298 nan 8.150 nan 0.000 0.627 83 R N -0.694 119.771 120.500 -0.058 0.000 2.533 83 R HA 0.461 4.801 4.340 0.000 0.000 0.288 83 R C 0.234 176.500 176.300 -0.058 0.000 1.039 83 R CA 0.164 56.221 56.100 -0.073 0.000 0.909 83 R CB 1.423 31.660 30.300 -0.104 0.000 1.195 83 R HN 0.339 nan 8.270 nan 0.000 0.438 84 G N 2.438 111.206 108.800 -0.054 0.000 2.307 84 G HA2 0.379 4.339 3.960 0.000 0.000 0.271 84 G HA3 0.379 4.339 3.960 0.000 0.000 0.271 84 G C -0.513 174.421 174.900 0.058 0.000 1.191 84 G CA 0.115 45.205 45.100 -0.018 0.000 1.024 84 G HN 0.607 nan 8.290 nan 0.000 0.441 85 A N 2.860 125.712 122.820 0.054 0.000 2.303 85 A HA 0.472 4.792 4.320 0.000 0.000 0.320 85 A C 0.346 177.920 177.584 -0.017 0.000 1.192 85 A CA -0.585 51.486 52.037 0.057 0.000 0.821 85 A CB 0.939 19.934 19.000 -0.009 0.000 1.188 85 A HN 1.005 nan 8.150 nan 0.000 0.492 86 C N 4.161 123.421 119.300 -0.067 0.000 2.677 86 C HA 0.291 4.751 4.460 0.000 0.000 0.398 86 C C 1.637 176.446 174.990 -0.302 0.000 1.378 86 C CA 0.440 59.181 59.018 -0.462 0.000 1.543 86 C CB -1.775 25.680 27.740 -0.475 0.000 2.356 86 C HN 1.019 nan 8.230 nan 0.000 0.609 87 V N 3.539 123.251 119.914 -0.336 0.000 3.650 87 V HA 0.367 4.487 4.120 0.000 0.000 0.271 87 V C 0.726 176.630 176.094 -0.317 0.000 1.281 87 V CA 0.727 62.909 62.300 -0.198 0.000 1.120 87 V CB -0.607 31.188 31.823 -0.047 0.000 0.856 87 V HN 0.885 nan 8.190 nan 0.000 0.443 88 T N 0.021 114.263 114.554 -0.520 0.000 2.927 88 T HA 0.506 4.856 4.350 0.000 0.000 0.350 88 T C -1.855 172.502 174.700 -0.572 0.000 1.746 88 T CA -0.381 61.328 62.100 -0.653 0.000 1.081 88 T CB 1.439 69.488 68.868 -1.365 0.000 1.551 88 T HN 0.198 nan 8.240 nan 0.000 0.489 89 I N 4.027 124.337 120.570 -0.433 0.000 2.428 89 I HA 0.388 4.558 4.170 0.000 0.000 0.279 89 I C 0.048 176.029 176.117 -0.226 0.000 1.040 89 I CA -0.500 60.625 61.300 -0.293 0.000 1.171 89 I CB 1.291 39.177 38.000 -0.190 0.000 1.312 89 I HN 0.494 nan 8.210 nan 0.000 0.470 90 M N 4.890 124.367 119.600 -0.205 0.000 2.162 90 M HA 0.256 4.736 4.480 0.000 0.000 0.356 90 M C -0.137 176.146 176.300 -0.027 0.000 1.303 90 M CA 0.221 55.465 55.300 -0.092 0.000 1.116 90 M CB 1.025 33.609 32.600 -0.025 0.000 1.632 90 M HN 0.395 nan 8.290 nan 0.000 0.469 91 T N 4.056 118.607 114.554 -0.005 0.000 2.770 91 T HA 0.548 4.898 4.350 0.000 0.000 0.297 91 T C -0.267 174.459 174.700 0.043 0.000 0.997 91 T CA -0.718 61.390 62.100 0.014 0.000 0.949 91 T CB 0.433 69.300 68.868 -0.002 0.000 0.941 91 T HN 0.558 nan 8.240 nan 0.000 0.457 92 V N 0.863 120.819 119.914 0.071 0.000 3.113 92 V HA 1.026 5.146 4.120 0.000 0.000 0.316 92 V C -1.199 174.926 176.094 0.051 0.000 1.125 92 V CA -1.151 61.203 62.300 0.089 0.000 1.026 92 V CB 2.377 34.297 31.823 0.161 0.000 1.080 92 V HN 0.833 nan 8.190 nan 0.000 0.444 93 D N 0.324 120.730 120.400 0.010 0.000 2.639 93 D HA 0.396 5.036 4.640 0.000 0.000 0.271 93 D C -1.529 174.672 176.300 -0.166 0.000 1.254 93 D CA -0.480 53.486 54.000 -0.055 0.000 0.810 93 D CB 1.688 42.463 40.800 -0.042 0.000 1.351 93 D HN 0.583 nan 8.370 nan 0.000 0.427 94 N N 0.389 118.977 118.700 -0.186 0.000 2.727 94 N HA 0.415 5.155 4.740 0.000 0.000 0.252 94 N C -2.810 172.585 175.510 -0.191 0.000 1.283 94 N CA -1.311 51.557 53.050 -0.304 0.000 0.782 94 N CB 1.409 39.696 38.487 -0.334 0.000 1.199 94 N HN 0.127 nan 8.380 nan 0.000 0.520 95 P HA 0.210 nan 4.420 nan 0.000 0.277 95 P C -0.705 176.629 177.300 0.056 0.000 1.276 95 P CA -0.513 62.582 63.100 -0.008 0.000 0.788 95 P CB 0.457 32.181 31.700 0.039 0.000 1.114 96 A N 0.339 123.187 122.820 0.047 0.000 2.409 96 A HA 0.242 4.562 4.320 0.000 0.000 0.262 96 A C 1.567 179.158 177.584 0.012 0.000 1.113 96 A CA 0.065 52.126 52.037 0.040 0.000 0.790 96 A CB -0.773 18.233 19.000 0.011 0.000 1.046 96 A HN 0.476 nan 8.150 nan 0.000 0.496 97 S N 2.063 117.754 115.700 -0.015 0.000 2.408 97 S HA -0.322 4.148 4.470 0.000 0.000 0.241 97 S C 2.120 176.617 174.600 -0.171 0.000 1.080 97 S CA 2.487 60.553 58.200 -0.223 0.000 1.109 97 S CB -1.214 61.908 63.200 -0.130 0.000 0.966 97 S HN 1.231 nan 8.310 nan 0.000 0.449 98 T N 1.425 115.932 114.554 -0.079 0.000 2.720 98 T HA -0.134 4.216 4.350 0.000 0.000 0.268 98 T C 1.214 175.891 174.700 -0.038 0.000 1.037 98 T CA 1.398 63.468 62.100 -0.051 0.000 1.144 98 T CB -1.874 66.978 68.868 -0.027 0.000 0.864 98 T HN 0.681 nan 8.240 nan 0.000 0.444 99 T N 2.226 116.764 114.554 -0.026 0.000 2.828 99 T HA -0.060 4.290 4.350 0.000 0.000 0.282 99 T C 0.904 175.600 174.700 -0.006 0.000 1.031 99 T CA 0.438 62.533 62.100 -0.008 0.000 1.136 99 T CB -0.086 68.787 68.868 0.009 0.000 1.057 99 T HN 0.654 nan 8.240 nan 0.000 0.499 100 N N 1.650 120.352 118.700 0.003 0.000 2.244 100 N HA -0.060 4.680 4.740 0.000 0.000 0.183 100 N C 0.543 176.068 175.510 0.025 0.000 1.016 100 N CA 0.666 53.722 53.050 0.010 0.000 0.866 100 N CB -0.115 38.379 38.487 0.012 0.000 0.980 100 N HN 0.756 nan 8.380 nan 0.000 0.430 101 K N 1.216 121.632 120.400 0.027 0.000 2.270 101 K HA 0.043 4.363 4.320 0.000 0.000 0.276 101 K C -0.652 175.986 176.600 0.064 0.000 1.023 101 K CA -0.457 55.853 56.287 0.040 0.000 0.955 101 K CB 0.512 33.030 32.500 0.030 0.000 0.975 101 K HN 0.092 nan 8.250 nan 0.000 0.471 102 D N 3.003 123.454 120.400 0.084 0.000 2.443 102 D HA -0.066 4.574 4.640 0.000 0.000 0.239 102 D C -0.125 176.253 176.300 0.129 0.000 1.136 102 D CA 0.514 54.598 54.000 0.140 0.000 0.879 102 D CB 0.774 41.674 40.800 0.167 0.000 1.195 102 D HN 0.370 nan 8.370 nan 0.000 0.443 103 K N 2.677 123.180 120.400 0.172 0.000 2.402 103 K HA -0.069 4.251 4.320 0.000 0.000 0.279 103 K C -0.083 176.569 176.600 0.087 0.000 1.082 103 K CA -0.436 55.843 56.287 -0.012 0.000 1.080 103 K CB 0.106 32.331 32.500 -0.457 0.000 0.899 103 K HN 0.236 nan 8.250 nan 0.000 0.469 104 L N 8.199 129.438 121.223 0.026 0.000 2.623 104 L HA 0.144 4.484 4.340 0.000 0.000 0.281 104 L C -0.887 176.045 176.870 0.103 0.000 1.150 104 L CA 0.233 55.094 54.840 0.035 0.000 0.965 104 L CB -0.603 41.451 42.059 -0.008 0.000 1.303 104 L HN 0.428 nan 8.230 nan 0.000 0.467 105 F N 3.910 123.933 119.950 0.123 0.000 2.415 105 F HA 0.818 5.345 4.527 0.000 0.000 0.348 105 F C 0.309 176.226 175.800 0.196 0.000 1.119 105 F CA -1.074 57.027 58.000 0.169 0.000 1.069 105 F CB 0.339 39.500 39.000 0.268 0.000 1.124 105 F HN 0.537 nan 8.300 nan 0.000 0.472 106 A N 4.037 127.034 122.820 0.295 0.000 2.450 106 A HA 0.564 4.884 4.320 0.000 0.000 0.255 106 A C -0.616 177.169 177.584 0.334 0.000 1.096 106 A CA -0.515 51.644 52.037 0.203 0.000 0.778 106 A CB 0.462 19.573 19.000 0.184 0.000 1.031 106 A HN 0.825 nan 8.150 nan 0.000 0.494 107 V N 3.824 123.862 119.914 0.208 0.000 2.340 107 V HA 0.240 4.360 4.120 0.000 0.000 0.277 107 V C -1.061 175.187 176.094 0.255 0.000 1.017 107 V CA -0.250 62.199 62.300 0.249 0.000 0.820 107 V CB 0.725 32.661 31.823 0.189 0.000 1.028 107 V HN 0.903 nan 8.190 nan 0.000 0.436 108 W N 5.762 127.114 121.300 0.087 0.000 2.329 108 W HA 0.529 5.189 4.660 0.000 0.000 0.312 108 W C 0.225 176.778 176.519 0.057 0.000 1.054 108 W CA -1.567 55.811 57.345 0.056 0.000 1.245 108 W CB 1.297 30.791 29.460 0.057 0.000 1.255 108 W HN 0.474 nan 8.180 nan 0.000 0.436 109 K N 7.014 127.101 120.400 -0.522 0.000 2.294 109 K HA 0.180 4.500 4.320 0.000 0.000 0.288 109 K C 0.118 175.946 176.600 -1.287 0.000 1.072 109 K CA -0.093 55.794 56.287 -0.666 0.000 0.960 109 K CB -0.319 31.960 32.500 -0.368 0.000 1.043 109 K HN 0.555 nan 8.250 nan 0.000 0.455 110 I N 3.761 123.619 120.570 -1.187 0.000 3.015 110 I HA -0.160 4.010 4.170 0.000 0.000 0.309 110 I C 0.645 176.417 176.117 -0.574 0.000 1.229 110 I CA 1.097 61.659 61.300 -1.230 0.000 1.430 110 I CB -0.025 37.713 38.000 -0.437 0.000 1.347 110 I HN 0.675 nan 8.210 nan 0.000 0.544 111 T N 4.745 119.055 114.554 -0.407 0.000 2.831 111 T HA 0.261 4.611 4.350 0.000 0.000 0.333 111 T C -0.099 174.673 174.700 0.119 0.000 1.684 111 T CA -0.658 61.385 62.100 -0.096 0.000 1.049 111 T CB 0.597 69.340 68.868 -0.208 0.000 1.518 111 T HN 0.427 nan 8.240 nan 0.000 0.491 112 Y N 1.318 121.644 120.300 0.042 0.000 2.468 112 Y HA 0.560 5.110 4.550 0.000 0.000 0.268 112 Y C 1.397 177.262 175.900 -0.058 0.000 1.177 112 Y CA -0.127 57.975 58.100 0.004 0.000 1.265 112 Y CB -0.149 38.288 38.460 -0.038 0.000 1.103 112 Y HN 0.479 nan 8.280 nan 0.000 0.522 113 K N 0.086 120.363 120.400 -0.204 0.000 2.361 113 K HA 0.021 4.341 4.320 0.000 0.000 0.194 113 K C 0.459 176.990 176.600 -0.115 0.000 1.032 113 K CA 0.504 56.666 56.287 -0.209 0.000 1.048 113 K CB 0.212 32.503 32.500 -0.348 0.000 0.842 113 K HN 0.188 nan 8.250 nan 0.000 0.526 114 D N 1.505 121.897 120.400 -0.014 0.000 2.218 114 D HA -0.086 4.554 4.640 0.000 0.000 0.204 114 D C 0.892 177.180 176.300 -0.019 0.000 0.976 114 D CA 1.143 55.154 54.000 0.018 0.000 0.853 114 D CB 0.068 40.935 40.800 0.111 0.000 0.939 114 D HN 0.293 nan 8.370 nan 0.000 0.481 115 T N -2.743 111.796 114.554 -0.025 0.000 2.932 115 T HA 0.449 4.799 4.350 0.000 0.000 0.289 115 T C 1.366 176.052 174.700 -0.024 0.000 1.039 115 T CA -0.568 61.516 62.100 -0.027 0.000 1.024 115 T CB 2.228 71.071 68.868 -0.042 0.000 1.090 115 T HN -0.126 nan 8.240 nan 0.000 0.496 116 V N -0.183 119.745 119.914 0.023 0.000 2.500 116 V HA -0.002 4.118 4.120 0.000 0.000 0.243 116 V C 2.432 178.606 176.094 0.134 0.000 1.039 116 V CA 0.758 63.112 62.300 0.091 0.000 1.053 116 V CB -1.423 30.541 31.823 0.235 0.000 0.695 116 V HN 0.897 nan 8.190 nan 0.000 0.463 117 Q N 0.162 120.019 119.800 0.094 0.000 1.967 117 Q HA -0.258 4.083 4.340 0.000 0.000 0.210 117 Q C 2.310 178.357 176.000 0.078 0.000 1.005 117 Q CA 2.633 58.485 55.803 0.082 0.000 0.862 117 Q CB -0.506 28.254 28.738 0.037 0.000 0.939 117 Q HN 0.614 nan 8.270 nan 0.000 0.417 118 L N 0.948 122.198 121.223 0.045 0.000 2.046 118 L HA -0.201 4.139 4.340 0.000 0.000 0.208 118 L C 2.419 179.323 176.870 0.056 0.000 1.077 118 L CA 1.813 56.678 54.840 0.042 0.000 0.747 118 L CB -0.503 41.560 42.059 0.007 0.000 0.896 118 L HN 0.127 nan 8.230 nan 0.000 0.432 119 R N -0.481 120.058 120.500 0.064 0.000 2.096 119 R HA -0.242 4.098 4.340 0.000 0.000 0.240 119 R C 2.566 178.956 176.300 0.150 0.000 1.139 119 R CA 1.966 58.105 56.100 0.066 0.000 0.952 119 R CB -0.395 29.895 30.300 -0.017 0.000 0.854 119 R HN 0.379 nan 8.270 nan 0.000 0.436 120 R N 0.556 121.211 120.500 0.259 0.000 2.091 120 R HA -0.145 4.195 4.340 0.000 0.000 0.238 120 R C 2.103 178.610 176.300 0.345 0.000 1.136 120 R CA 1.957 58.265 56.100 0.346 0.000 0.959 120 R CB 0.004 30.490 30.300 0.310 0.000 0.856 120 R HN 0.233 nan 8.270 nan 0.000 0.437 121 K N 0.189 120.808 120.400 0.365 0.000 2.002 121 K HA -0.115 4.205 4.320 0.000 0.000 0.209 121 K C 2.142 179.221 176.600 0.797 0.000 1.048 121 K CA 1.394 58.020 56.287 0.564 0.000 0.930 121 K CB -0.178 32.453 32.500 0.217 0.000 0.714 121 K HN 0.167 nan 8.250 nan 0.000 0.438 122 L N 1.173 122.731 121.223 0.558 0.000 2.079 122 L HA -0.216 4.124 4.340 0.000 0.000 0.210 122 L C 1.973 179.141 176.870 0.498 0.000 1.081 122 L CA 1.349 56.422 54.840 0.388 0.000 0.752 122 L CB -0.287 41.516 42.059 -0.427 0.000 0.896 122 L HN 0.261 nan 8.230 nan 0.000 0.433 123 E N -0.751 119.654 120.200 0.341 0.000 2.472 123 E HA -0.171 4.179 4.350 0.000 0.000 0.200 123 E C 1.705 178.537 176.600 0.387 0.000 1.046 123 E CA 0.366 57.035 56.400 0.448 0.000 0.871 123 E CB -0.008 29.927 29.700 0.392 0.000 0.806 123 E HN 0.372 nan 8.360 nan 0.000 0.533 124 F N -0.048 120.016 119.950 0.191 0.000 2.583 124 F HA -0.067 4.460 4.527 0.000 0.000 0.297 124 F C 0.130 175.523 175.800 -0.680 0.000 1.131 124 F CA 0.852 58.685 58.000 -0.279 0.000 1.467 124 F CB 0.167 38.788 39.000 -0.631 0.000 1.097 124 F HN -0.131 nan 8.300 nan 0.000 0.586 125 F N -2.161 118.112 119.950 0.538 0.000 2.578 125 F HA 0.258 4.785 4.527 0.000 0.000 0.311 125 F C 1.113 177.144 175.800 0.385 0.000 1.094 125 F CA -1.113 57.130 58.000 0.405 0.000 0.923 125 F CB 0.837 40.064 39.000 0.378 0.000 1.230 125 F HN -0.442 nan 8.300 nan 0.000 0.450 126 T N -0.021 114.744 114.554 0.351 0.000 2.674 126 T HA -0.141 4.209 4.350 0.000 0.000 0.265 126 T C -0.172 174.374 174.700 -0.256 0.000 1.039 126 T CA 1.671 63.789 62.100 0.030 0.000 1.150 126 T CB -0.281 68.329 68.868 -0.429 0.000 0.864 126 T HN 0.331 nan 8.240 nan 0.000 0.427 127 Y N 0.698 121.114 120.300 0.192 0.000 2.468 127 Y HA 0.615 5.165 4.550 0.000 0.000 0.342 127 Y C 0.238 176.205 175.900 0.111 0.000 1.021 127 Y CA -1.524 56.620 58.100 0.073 0.000 1.079 127 Y CB 1.709 40.253 38.460 0.140 0.000 1.226 127 Y HN 0.079 nan 8.280 nan 0.000 0.460 128 S N 2.507 118.359 115.700 0.253 0.000 2.588 128 S HA 0.801 5.272 4.470 0.000 0.000 0.275 128 S C -1.357 173.485 174.600 0.404 0.000 1.130 128 S CA -1.049 57.397 58.200 0.410 0.000 0.855 128 S CB 2.466 66.007 63.200 0.569 0.000 1.116 128 S HN 0.770 nan 8.310 nan 0.000 0.472 129 R N 1.260 121.966 120.500 0.343 0.000 2.515 129 R HA 0.674 5.014 4.340 0.000 0.000 0.291 129 R C -1.964 174.433 176.300 0.162 0.000 1.046 129 R CA -0.644 55.432 56.100 -0.040 0.000 0.914 129 R CB 1.222 31.468 30.300 -0.091 0.000 1.191 129 R HN 0.820 nan 8.270 nan 0.000 0.435 130 F N -0.253 119.794 119.950 0.161 0.000 2.704 130 F HA 0.289 4.816 4.527 0.000 0.000 0.312 130 F C -1.364 174.573 175.800 0.229 0.000 1.108 130 F CA -1.422 56.681 58.000 0.171 0.000 1.005 130 F CB 0.697 39.744 39.000 0.078 0.000 1.277 130 F HN 0.216 nan 8.300 nan 0.000 0.445 131 D N 3.793 124.440 120.400 0.411 0.000 2.450 131 D HA 0.113 4.753 4.640 0.000 0.000 0.247 131 D C -0.311 176.173 176.300 0.308 0.000 1.162 131 D CA 0.611 54.801 54.000 0.316 0.000 0.879 131 D CB 1.329 42.334 40.800 0.342 0.000 1.163 131 D HN 0.729 nan 8.370 nan 0.000 0.472 132 M N 2.250 122.003 119.600 0.256 0.000 2.113 132 M HA 0.082 4.562 4.480 0.000 0.000 0.352 132 M C -0.081 176.256 176.300 0.061 0.000 1.170 132 M CA -0.467 54.949 55.300 0.192 0.000 1.053 132 M CB 0.815 33.512 32.600 0.162 0.000 1.601 132 M HN 0.236 nan 8.290 nan 0.000 0.459 133 E N 6.635 126.842 120.200 0.012 0.000 2.035 133 E HA 0.296 4.646 4.350 0.000 0.000 0.271 133 E C -1.573 174.995 176.600 -0.053 0.000 0.953 133 E CA -0.404 55.986 56.400 -0.016 0.000 0.777 133 E CB 0.644 30.322 29.700 -0.036 0.000 1.104 133 E HN 0.741 nan 8.360 nan 0.000 0.408 134 L N 4.781 125.970 121.223 -0.056 0.000 2.261 134 L HA 0.269 4.609 4.340 0.000 0.000 0.289 134 L C -0.238 176.464 176.870 -0.281 0.000 1.059 134 L CA -0.336 54.384 54.840 -0.200 0.000 0.816 134 L CB 1.235 43.175 42.059 -0.198 0.000 1.191 134 L HN 0.537 nan 8.230 nan 0.000 0.431 135 T N 3.580 117.938 114.554 -0.326 0.000 2.758 135 T HA 0.440 4.790 4.350 0.000 0.000 0.285 135 T C -0.329 174.171 174.700 -0.333 0.000 0.981 135 T CA -0.227 61.742 62.100 -0.218 0.000 0.965 135 T CB 0.344 69.158 68.868 -0.090 0.000 0.927 135 T HN 0.108 nan 8.240 nan 0.000 0.448 136 F N 2.343 122.269 119.950 -0.041 0.000 2.335 136 F HA 0.371 4.898 4.527 0.000 0.000 0.365 136 F C 0.363 176.026 175.800 -0.229 0.000 1.122 136 F CA -1.079 56.852 58.000 -0.116 0.000 1.151 136 F CB 0.554 39.425 39.000 -0.214 0.000 1.282 136 F HN 0.195 nan 8.300 nan 0.000 0.513 137 V N 5.120 125.064 119.914 0.050 0.000 2.356 137 V HA 0.146 4.266 4.120 0.000 0.000 0.258 137 V C 0.052 176.078 176.094 -0.113 0.000 1.065 137 V CA -0.524 61.747 62.300 -0.049 0.000 0.935 137 V CB 0.630 32.484 31.823 0.052 0.000 1.061 137 V HN 0.422 nan 8.190 nan 0.000 0.484 138 V N 5.304 125.061 119.914 -0.261 0.000 2.364 138 V HA 0.456 4.576 4.120 0.000 0.000 0.272 138 V C 0.473 176.527 176.094 -0.066 0.000 1.036 138 V CA -0.339 61.816 62.300 -0.243 0.000 0.880 138 V CB 1.488 33.042 31.823 -0.449 0.000 0.991 138 V HN 0.956 nan 8.190 nan 0.000 0.460 139 T N 2.289 116.858 114.554 0.024 0.000 2.812 139 T HA 0.865 5.215 4.350 0.000 0.000 0.282 139 T C -0.296 174.536 174.700 0.219 0.000 0.990 139 T CA -0.510 61.696 62.100 0.175 0.000 0.960 139 T CB 1.913 70.829 68.868 0.080 0.000 0.948 139 T HN 0.875 nan 8.240 nan 0.000 0.438 140 A N 3.374 126.393 122.820 0.331 0.000 2.354 140 A HA 0.941 5.261 4.320 0.000 0.000 0.321 140 A C -0.366 177.153 177.584 -0.107 0.000 1.125 140 A CA -0.962 51.080 52.037 0.007 0.000 0.799 140 A CB 1.107 19.926 19.000 -0.303 0.000 1.293 140 A HN 1.140 nan 8.150 nan 0.000 0.452 141 N N -0.394 118.192 118.700 -0.189 0.000 2.745 141 N HA 0.327 5.068 4.740 0.000 0.000 0.256 141 N C -1.739 173.612 175.510 -0.264 0.000 1.268 141 N CA -0.538 52.370 53.050 -0.236 0.000 0.887 141 N CB 0.582 39.038 38.487 -0.052 0.000 1.575 141 N HN 0.230 nan 8.380 nan 0.000 0.496 142 F N 0.923 120.869 119.950 -0.007 0.000 2.495 142 F HA 0.224 4.751 4.527 0.000 0.000 0.365 142 F C 1.991 177.785 175.800 -0.010 0.000 1.090 142 F CA 0.007 57.999 58.000 -0.014 0.000 1.235 142 F CB 0.857 39.849 39.000 -0.014 0.000 1.119 142 F HN 0.558 nan 8.300 nan 0.000 0.562 143 T N -0.569 114.104 114.554 0.198 0.000 3.031 143 T HA 0.072 4.422 4.350 0.000 0.000 0.254 143 T C 0.330 175.075 174.700 0.075 0.000 1.060 143 T CA 0.177 62.337 62.100 0.101 0.000 1.135 143 T CB -0.140 68.764 68.868 0.060 0.000 0.896 143 T HN 0.411 nan 8.240 nan 0.000 0.472 144 E N 1.660 121.906 120.200 0.076 0.000 2.175 144 E HA 0.331 4.681 4.350 0.000 0.000 0.278 144 E C -0.011 176.579 176.600 -0.017 0.000 0.969 144 E CA -0.369 56.045 56.400 0.022 0.000 0.796 144 E CB 1.176 30.880 29.700 0.005 0.000 1.104 144 E HN 0.017 nan 8.360 nan 0.000 0.395 145 T N 1.812 116.355 114.554 -0.017 0.000 3.576 145 T HA -0.118 4.232 4.350 0.000 0.000 0.264 145 T C 0.699 175.356 174.700 -0.072 0.000 1.208 145 T CA 0.367 62.444 62.100 -0.038 0.000 1.000 145 T CB -0.672 68.181 68.868 -0.026 0.000 0.949 145 T HN 0.352 nan 8.240 nan 0.000 0.574 146 N N 1.660 120.305 118.700 -0.092 0.000 2.250 146 N HA 0.066 4.807 4.740 0.000 0.000 0.256 146 N C 1.014 176.401 175.510 -0.206 0.000 1.302 146 N CA 0.244 53.212 53.050 -0.137 0.000 0.894 146 N CB 0.230 38.616 38.487 -0.168 0.000 1.067 146 N HN 0.303 nan 8.380 nan 0.000 0.487 147 N N -1.763 116.788 118.700 -0.248 0.000 1.941 147 N HA 0.063 4.803 4.740 0.000 0.000 0.229 147 N C 0.163 175.385 175.510 -0.480 0.000 1.397 147 N CA -0.236 52.624 53.050 -0.316 0.000 0.824 147 N CB 0.991 39.346 38.487 -0.220 0.000 1.083 147 N HN 0.407 nan 8.380 nan 0.000 0.488 148 G N 0.624 109.177 108.800 -0.413 0.000 2.614 148 G HA2 0.134 4.094 3.960 0.000 0.000 0.239 148 G HA3 0.134 4.094 3.960 0.000 0.000 0.239 148 G C -0.220 174.356 174.900 -0.540 0.000 1.240 148 G CA 0.033 44.846 45.100 -0.478 0.000 0.842 148 G HN 0.277 nan 8.290 nan 0.000 0.584 149 H N -0.517 118.506 119.070 -0.077 0.000 2.810 149 H HA 0.755 5.311 4.556 0.000 0.000 0.316 149 H C -0.342 175.063 175.328 0.129 0.000 1.426 149 H CA -0.649 55.413 56.048 0.024 0.000 1.413 149 H CB 1.766 31.557 29.762 0.048 0.000 1.874 149 H HN 0.724 nan 8.280 nan 0.000 0.737 150 A N 1.226 124.266 122.820 0.367 0.000 2.437 150 A HA 0.409 4.730 4.320 0.000 0.000 0.293 150 A C -0.560 177.068 177.584 0.074 0.000 1.038 150 A CA -0.756 51.386 52.037 0.174 0.000 0.708 150 A CB 0.945 20.020 19.000 0.126 0.000 1.251 150 A HN 0.533 nan 8.150 nan 0.000 0.409 151 L N 1.362 122.602 121.223 0.029 0.000 2.483 151 L HA 0.073 4.413 4.340 0.000 0.000 0.276 151 L C 0.899 177.747 176.870 -0.037 0.000 1.213 151 L CA -0.513 54.325 54.840 -0.004 0.000 0.843 151 L CB 0.152 42.204 42.059 -0.011 0.000 1.107 151 L HN 0.845 nan 8.230 nan 0.000 0.487 152 N N 2.230 120.919 118.700 -0.018 0.000 2.256 152 N HA -0.100 4.640 4.740 0.000 0.000 0.277 152 N C -0.411 175.071 175.510 -0.047 0.000 1.362 152 N CA 0.527 53.569 53.050 -0.014 0.000 0.861 152 N CB 0.220 38.731 38.487 0.040 0.000 1.136 152 N HN 0.449 nan 8.380 nan 0.000 0.492 153 Q N 1.199 120.937 119.800 -0.103 0.000 2.364 153 Q HA 0.226 4.566 4.340 0.000 0.000 0.267 153 Q C -0.676 175.250 176.000 -0.123 0.000 0.999 153 Q CA -0.070 55.609 55.803 -0.206 0.000 0.886 153 Q CB 0.969 29.450 28.738 -0.429 0.000 1.243 153 Q HN 0.315 nan 8.270 nan 0.000 0.415 154 V N 4.493 124.285 119.914 -0.203 0.000 2.326 154 V HA 0.226 4.346 4.120 0.000 0.000 0.281 154 V C -1.002 175.062 176.094 -0.049 0.000 1.015 154 V CA -0.653 61.629 62.300 -0.031 0.000 0.823 154 V CB 0.038 31.887 31.823 0.043 0.000 1.009 154 V HN 0.625 nan 8.190 nan 0.000 0.436 155 Y N 2.776 123.174 120.300 0.165 0.000 2.346 155 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 155 Y C 0.728 176.653 175.900 0.042 0.000 1.178 155 Y CA -0.119 58.059 58.100 0.130 0.000 1.331 155 Y CB 0.737 39.313 38.460 0.193 0.000 1.253 155 Y HN 0.538 nan 8.280 nan 0.000 0.529 156 Q N 4.014 123.846 119.800 0.054 0.000 2.456 156 Q HA 0.394 4.734 4.340 0.000 0.000 0.252 156 Q C -1.443 174.500 176.000 -0.095 0.000 1.042 156 Q CA -0.392 55.249 55.803 -0.269 0.000 0.766 156 Q CB 0.292 28.790 28.738 -0.399 0.000 1.196 156 Q HN 0.750 nan 8.270 nan 0.000 0.504 157 I N 4.527 125.004 120.570 -0.155 0.000 2.293 157 I HA 0.155 4.325 4.170 0.000 0.000 0.299 157 I C 0.157 176.246 176.117 -0.047 0.000 1.153 157 I CA 0.103 61.348 61.300 -0.092 0.000 1.302 157 I CB 0.334 38.135 38.000 -0.332 0.000 1.460 157 I HN 0.542 nan 8.210 nan 0.000 0.552 158 M N 6.908 126.557 119.600 0.082 0.000 2.144 158 M HA 0.233 4.713 4.480 0.000 0.000 0.356 158 M C -0.853 175.506 176.300 0.098 0.000 1.217 158 M CA -0.569 54.757 55.300 0.045 0.000 1.087 158 M CB 0.824 33.400 32.600 -0.040 0.000 1.609 158 M HN 0.498 nan 8.290 nan 0.000 0.467 159 Y N 5.949 126.234 120.300 -0.026 0.000 2.504 159 Y HA 0.426 4.976 4.550 0.000 0.000 0.351 159 Y C -1.052 174.821 175.900 -0.046 0.000 0.988 159 Y CA -0.953 57.143 58.100 -0.007 0.000 1.239 159 Y CB 0.548 39.022 38.460 0.022 0.000 1.128 159 Y HN 0.432 nan 8.280 nan 0.000 0.525 160 V N 9.514 129.209 119.914 -0.365 0.000 2.258 160 V HA 0.216 4.336 4.120 0.000 0.000 0.258 160 V C -2.109 173.645 176.094 -0.567 0.000 1.121 160 V CA -1.972 60.044 62.300 -0.472 0.000 0.942 160 V CB -0.223 31.437 31.823 -0.272 0.000 1.170 160 V HN 0.697 nan 8.190 nan 0.000 0.487 161 P HA 0.159 nan 4.420 nan 0.000 0.268 161 P C -2.524 174.646 177.300 -0.217 0.000 1.205 161 P CA -1.555 61.262 63.100 -0.472 0.000 0.771 161 P CB -0.334 31.134 31.700 -0.388 0.000 0.858 162 P HA -0.039 nan 4.420 nan 0.000 0.253 162 P C 1.042 178.285 177.300 -0.094 0.000 1.159 162 P CA 1.405 64.444 63.100 -0.101 0.000 0.779 162 P CB -0.546 31.105 31.700 -0.082 0.000 0.745 163 G N 2.198 110.942 108.800 -0.094 0.000 2.481 163 G HA2 -0.073 3.887 3.960 0.000 0.000 0.200 163 G HA3 -0.073 3.887 3.960 0.000 0.000 0.200 163 G C 0.280 175.130 174.900 -0.083 0.000 1.012 163 G CA -0.040 45.014 45.100 -0.077 0.000 0.676 163 G HN 0.820 nan 8.290 nan 0.000 0.488 164 A N 1.860 124.612 122.820 -0.114 0.000 2.425 164 A HA 0.639 4.959 4.320 0.000 0.000 0.249 164 A C -1.620 175.884 177.584 -0.133 0.000 1.084 164 A CA -0.526 51.435 52.037 -0.126 0.000 0.781 164 A CB -0.177 18.716 19.000 -0.178 0.000 1.019 164 A HN 0.253 nan 8.150 nan 0.000 0.490 165 P HA 0.069 nan 4.420 nan 0.000 0.247 165 P C -0.384 176.776 177.300 -0.235 0.000 1.147 165 P CA 0.170 63.194 63.100 -0.127 0.000 0.964 165 P CB -0.402 31.248 31.700 -0.084 0.000 0.944 166 V N 7.068 126.878 119.914 -0.174 0.000 2.485 166 V HA 0.035 4.155 4.120 0.000 0.000 0.287 166 V C -1.497 174.466 176.094 -0.218 0.000 1.022 166 V CA -1.115 61.071 62.300 -0.189 0.000 1.067 166 V CB -0.293 31.477 31.823 -0.087 0.000 0.967 166 V HN 0.474 nan 8.190 nan 0.000 0.479 167 P HA 0.043 nan 4.420 nan 0.000 0.261 167 P C 0.221 177.494 177.300 -0.043 0.000 1.173 167 P CA 0.342 63.177 63.100 -0.442 0.000 0.760 167 P CB 0.621 31.796 31.700 -0.876 0.000 0.783 168 E N 1.129 121.316 120.200 -0.021 0.000 2.460 168 E HA 0.071 4.421 4.350 0.000 0.000 0.200 168 E C -0.012 176.802 176.600 0.357 0.000 1.011 168 E CA 0.309 56.847 56.400 0.230 0.000 0.912 168 E CB 0.358 30.141 29.700 0.139 0.000 0.953 168 E HN 0.277 nan 8.360 nan 0.000 0.494 169 K N 0.228 120.703 120.400 0.125 0.000 2.513 169 K HA 0.058 4.378 4.320 0.000 0.000 0.251 169 K C 0.065 176.621 176.600 -0.073 0.000 0.939 169 K CA -0.634 55.761 56.287 0.179 0.000 0.793 169 K CB 0.731 33.280 32.500 0.082 0.000 1.241 169 K HN 0.104 nan 8.250 nan 0.000 0.431 170 W N 3.907 125.216 121.300 0.015 0.000 2.337 170 W HA -0.197 4.463 4.660 0.000 0.000 0.272 170 W C -0.295 175.943 176.519 -0.467 0.000 1.203 170 W CA 1.890 59.093 57.345 -0.236 0.000 1.165 170 W CB -0.180 29.256 29.460 -0.041 0.000 1.133 170 W HN 0.595 nan 8.180 nan 0.000 0.571 171 D N -0.015 119.676 120.400 -1.181 0.000 2.636 171 D HA 0.004 4.644 4.640 0.000 0.000 0.270 171 D C -0.212 175.858 176.300 -0.383 0.000 1.430 171 D CA -0.263 53.014 54.000 -1.205 0.000 0.796 171 D CB -0.930 38.773 40.800 -1.828 0.000 1.117 171 D HN 0.063 nan 8.370 nan 0.000 0.480 172 D N -0.139 120.215 120.400 -0.076 0.000 2.377 172 D HA -0.002 4.638 4.640 0.000 0.000 0.245 172 D C 1.814 178.123 176.300 0.016 0.000 1.196 172 D CA -0.676 53.323 54.000 -0.001 0.000 0.962 172 D CB 0.282 41.066 40.800 -0.028 0.000 1.127 172 D HN 0.108 nan 8.370 nan 0.000 0.471 173 Y N -0.936 119.350 120.300 -0.024 0.000 2.228 173 Y HA -0.281 4.269 4.550 0.000 0.000 0.285 173 Y C 2.188 178.051 175.900 -0.061 0.000 1.178 173 Y CA 2.304 60.386 58.100 -0.031 0.000 1.202 173 Y CB -1.787 36.648 38.460 -0.041 0.000 0.974 173 Y HN 0.441 nan 8.280 nan 0.000 0.527 174 T N -3.085 110.828 114.554 -1.068 0.000 2.778 174 T HA -0.306 4.044 4.350 0.000 0.000 0.269 174 T C 1.292 175.674 174.700 -0.530 0.000 1.050 174 T CA 1.498 63.064 62.100 -0.890 0.000 1.137 174 T CB -1.273 66.980 68.868 -1.025 0.000 0.860 174 T HN 0.655 nan 8.240 nan 0.000 0.468 175 W N 2.214 123.345 121.300 -0.282 0.000 2.632 175 W HA 0.102 4.762 4.660 0.000 0.000 0.248 175 W C 2.552 179.040 176.519 -0.052 0.000 1.259 175 W CA 0.149 57.397 57.345 -0.163 0.000 1.288 175 W CB -0.556 28.802 29.460 -0.169 0.000 1.136 175 W HN 0.374 nan 8.180 nan 0.000 0.640 176 Q N -0.069 119.793 119.800 0.104 0.000 2.297 176 Q HA -0.153 4.188 4.340 0.000 0.000 0.208 176 Q C 1.406 177.464 176.000 0.097 0.000 0.981 176 Q CA 1.825 57.693 55.803 0.108 0.000 0.876 176 Q CB -0.727 28.060 28.738 0.081 0.000 0.921 176 Q HN 0.367 nan 8.270 nan 0.000 0.446 177 T N -1.665 112.912 114.554 0.039 0.000 3.703 177 T HA -0.275 4.075 4.350 0.000 0.000 0.363 177 T C 1.142 175.866 174.700 0.041 0.000 0.761 177 T CA 0.549 62.663 62.100 0.023 0.000 1.855 177 T CB -2.332 66.580 68.868 0.074 0.000 1.827 177 T HN 0.539 nan 8.240 nan 0.000 0.732 178 S N 0.269 115.990 115.700 0.034 0.000 2.389 178 S HA -0.232 4.238 4.470 0.000 0.000 0.231 178 S C 1.934 176.549 174.600 0.026 0.000 1.052 178 S CA 1.681 59.902 58.200 0.035 0.000 1.053 178 S CB -0.486 62.732 63.200 0.030 0.000 0.886 178 S HN 0.768 nan 8.310 nan 0.000 0.456 179 S N 1.335 117.040 115.700 0.009 0.000 2.641 179 S HA 0.292 4.762 4.470 0.000 0.000 0.239 179 S C 0.315 174.914 174.600 -0.002 0.000 1.081 179 S CA -0.488 57.714 58.200 0.003 0.000 0.904 179 S CB -0.275 62.918 63.200 -0.011 0.000 0.803 179 S HN 0.506 nan 8.310 nan 0.000 0.510 180 N N 3.381 122.062 118.700 -0.032 0.000 2.454 180 N HA 0.191 4.931 4.740 0.000 0.000 0.254 180 N C -2.902 172.624 175.510 0.026 0.000 1.228 180 N CA -0.977 52.046 53.050 -0.045 0.000 0.900 180 N CB -0.120 38.298 38.487 -0.116 0.000 1.089 180 N HN 0.148 nan 8.380 nan 0.000 0.449 181 P HA 0.170 nan 4.420 nan 0.000 0.275 181 P C -0.801 176.560 177.300 0.102 0.000 1.276 181 P CA -0.009 63.164 63.100 0.122 0.000 0.782 181 P CB 0.493 32.305 31.700 0.187 0.000 0.851 182 S N 3.326 119.068 115.700 0.071 0.000 2.482 182 S HA 0.528 4.998 4.470 0.000 0.000 0.303 182 S C 0.143 174.717 174.600 -0.044 0.000 1.091 182 S CA -0.592 57.597 58.200 -0.018 0.000 1.057 182 S CB 0.755 63.908 63.200 -0.079 0.000 1.031 182 S HN 0.285 nan 8.310 nan 0.000 0.485 183 I N 3.282 123.766 120.570 -0.144 0.000 2.330 183 I HA 0.272 4.442 4.170 0.000 0.000 0.286 183 I C -0.968 175.059 176.117 -0.149 0.000 1.025 183 I CA -0.347 60.897 61.300 -0.094 0.000 1.197 183 I CB 0.393 38.304 38.000 -0.149 0.000 1.358 183 I HN 0.555 nan 8.210 nan 0.000 0.467 184 F N 6.728 126.730 119.950 0.087 0.000 2.619 184 F HA 0.107 4.634 4.527 0.000 0.000 0.350 184 F C 0.370 176.254 175.800 0.140 0.000 1.259 184 F CA -0.278 57.787 58.000 0.109 0.000 1.204 184 F CB -0.411 38.633 39.000 0.072 0.000 1.556 184 F HN 0.380 nan 8.300 nan 0.000 0.650 185 Y N 1.953 122.353 120.300 0.166 0.000 2.465 185 Y HA 0.196 4.746 4.550 0.000 0.000 0.331 185 Y C 0.433 176.488 175.900 0.259 0.000 1.102 185 Y CA -0.292 57.907 58.100 0.164 0.000 1.358 185 Y CB 0.536 39.037 38.460 0.068 0.000 1.213 185 Y HN 0.240 nan 8.280 nan 0.000 0.525 186 T N 7.942 122.106 114.554 -0.650 0.000 2.738 186 T HA 0.087 4.437 4.350 0.000 0.000 0.298 186 T C -0.887 173.397 174.700 -0.693 0.000 0.962 186 T CA -0.244 61.575 62.100 -0.468 0.000 0.972 186 T CB -0.488 68.240 68.868 -0.233 0.000 0.928 186 T HN 0.578 nan 8.240 nan 0.000 0.474 187 Y N 2.468 122.598 120.300 -0.283 0.000 2.987 187 Y HA 0.162 4.712 4.550 0.000 0.000 0.339 187 Y C 1.521 177.395 175.900 -0.044 0.000 1.272 187 Y CA 1.979 60.076 58.100 -0.006 0.000 1.562 187 Y CB 0.104 38.709 38.460 0.242 0.000 1.253 187 Y HN 0.958 nan 8.280 nan 0.000 0.604 188 G N 2.568 111.046 108.800 -0.537 0.000 2.225 188 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 188 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 188 G C 0.209 175.031 174.900 -0.129 0.000 0.988 188 G CA 0.377 45.319 45.100 -0.264 0.000 0.625 188 G HN 1.138 nan 8.290 nan 0.000 0.527 189 T N -0.969 113.500 114.554 -0.141 0.000 2.922 189 T HA 0.759 5.109 4.350 0.000 0.000 0.285 189 T C 0.756 175.515 174.700 0.099 0.000 1.005 189 T CA 0.523 62.593 62.100 -0.051 0.000 1.061 189 T CB 1.883 70.681 68.868 -0.116 0.000 1.007 189 T HN 1.905 nan 8.240 nan 0.000 0.502 190 A N 4.068 126.931 122.820 0.072 0.000 2.581 190 A HA 0.290 4.610 4.320 0.000 0.000 0.257 190 A C -1.619 176.068 177.584 0.173 0.000 1.022 190 A CA -0.848 51.242 52.037 0.089 0.000 0.812 190 A CB -1.338 17.697 19.000 0.059 0.000 0.918 190 A HN 0.792 nan 8.150 nan 0.000 0.516 191 P HA 0.086 nan 4.420 nan 0.000 0.257 191 P C 0.355 177.694 177.300 0.064 0.000 1.144 191 P CA 1.108 64.214 63.100 0.009 0.000 0.761 191 P CB -0.078 31.585 31.700 -0.061 0.000 0.734 192 A N 4.335 127.169 122.820 0.023 0.000 2.587 192 A HA 0.160 4.480 4.320 0.000 0.000 0.233 192 A C 0.634 178.377 177.584 0.264 0.000 1.049 192 A CA 0.445 52.582 52.037 0.166 0.000 0.754 192 A CB -0.268 18.777 19.000 0.076 0.000 0.977 192 A HN 0.693 nan 8.150 nan 0.000 0.509 193 R N 1.168 121.805 120.500 0.228 0.000 2.515 193 R HA 0.579 4.919 4.340 0.000 0.000 0.278 193 R C -1.585 174.820 176.300 0.175 0.000 1.107 193 R CA -0.539 55.681 56.100 0.201 0.000 0.945 193 R CB 1.063 31.423 30.300 0.101 0.000 1.219 193 R HN 0.997 nan 8.270 nan 0.000 0.434 194 I N -0.391 120.295 120.570 0.194 0.000 2.769 194 I HA 0.568 4.738 4.170 0.000 0.000 0.298 194 I C -0.849 175.325 176.117 0.096 0.000 1.128 194 I CA -0.568 60.818 61.300 0.143 0.000 1.031 194 I CB 2.695 40.792 38.000 0.161 0.000 1.235 194 I HN 0.309 nan 8.210 nan 0.000 0.423 195 S N 2.865 118.613 115.700 0.080 0.000 2.525 195 S HA 0.800 5.270 4.470 0.000 0.000 0.290 195 S C -0.552 174.082 174.600 0.057 0.000 1.152 195 S CA -0.594 57.645 58.200 0.066 0.000 1.072 195 S CB 1.717 64.964 63.200 0.078 0.000 1.027 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 V N 5.403 125.347 119.914 0.049 0.000 2.525 196 V HA 0.404 4.524 4.120 0.000 0.000 0.299 196 V C -2.211 173.917 176.094 0.057 0.000 1.034 196 V CA -1.961 60.354 62.300 0.025 0.000 0.863 196 V CB 1.745 33.542 31.823 -0.043 0.000 0.999 196 V HN 0.649 nan 8.190 nan 0.000 0.423 197 P HA -0.005 nan 4.420 nan 0.000 0.274 197 P C -0.543 176.795 177.300 0.063 0.000 1.264 197 P CA -0.190 62.960 63.100 0.083 0.000 0.795 197 P CB 0.409 32.145 31.700 0.060 0.000 1.064 198 Y N 1.162 121.446 120.300 -0.026 0.000 2.601 198 Y HA 0.134 4.684 4.550 0.000 0.000 0.350 198 Y C 1.082 176.910 175.900 -0.121 0.000 1.230 198 Y CA -0.334 57.684 58.100 -0.137 0.000 1.733 198 Y CB -0.599 37.732 38.460 -0.215 0.000 1.497 198 Y HN 0.058 nan 8.280 nan 0.000 0.472 199 V N 2.927 122.529 119.914 -0.520 0.000 3.630 199 V HA 0.285 4.405 4.120 0.000 0.000 0.273 199 V C 1.153 176.999 176.094 -0.412 0.000 1.248 199 V CA 0.261 62.334 62.300 -0.378 0.000 1.170 199 V CB -1.195 30.539 31.823 -0.148 0.000 0.899 199 V HN 0.804 nan 8.190 nan 0.000 0.457 200 G N 1.214 109.421 108.800 -0.989 0.000 2.398 200 G HA2 0.343 4.303 3.960 0.000 0.000 0.246 200 G HA3 0.343 4.303 3.960 0.000 0.000 0.246 200 G C 0.761 175.537 174.900 -0.207 0.000 1.289 200 G CA 0.006 44.832 45.100 -0.457 0.000 0.869 200 G HN 0.729 nan 8.290 nan 0.000 0.543 201 I N -0.125 120.426 120.570 -0.032 0.000 3.334 201 I HA 0.112 4.283 4.170 0.000 0.000 0.282 201 I C 0.716 176.829 176.117 -0.007 0.000 1.313 201 I CA 0.139 61.425 61.300 -0.023 0.000 1.396 201 I CB -0.224 37.763 38.000 -0.022 0.000 1.054 201 I HN 0.112 nan 8.210 nan 0.000 0.495 202 S N 0.935 116.646 115.700 0.020 0.000 2.664 202 S HA 0.310 4.780 4.470 0.000 0.000 0.304 202 S C 0.484 175.127 174.600 0.072 0.000 1.099 202 S CA -0.614 57.603 58.200 0.028 0.000 1.003 202 S CB 1.647 64.868 63.200 0.035 0.000 1.092 202 S HN 0.278 nan 8.310 nan 0.000 0.525 203 N N 1.091 119.768 118.700 -0.039 0.000 2.609 203 N HA 0.257 4.997 4.740 0.000 0.000 0.190 203 N C -0.106 175.221 175.510 -0.305 0.000 1.157 203 N CA 0.533 53.504 53.050 -0.131 0.000 0.918 203 N CB 0.084 38.441 38.487 -0.216 0.000 0.978 203 N HN 0.612 nan 8.380 nan 0.000 0.448 204 A N -0.552 122.167 122.820 -0.167 0.000 2.580 204 A HA 0.257 4.577 4.320 0.000 0.000 0.301 204 A C -1.494 176.167 177.584 0.129 0.000 1.054 204 A CA -0.848 51.059 52.037 -0.215 0.000 0.751 204 A CB 0.074 18.863 19.000 -0.352 0.000 1.275 204 A HN 0.179 nan 8.150 nan 0.000 0.403 205 Y N 1.253 121.752 120.300 0.331 0.000 2.810 205 Y HA 0.139 4.689 4.550 0.000 0.000 0.332 205 Y C 1.236 177.361 175.900 0.376 0.000 1.243 205 Y CA 0.716 59.035 58.100 0.365 0.000 1.537 205 Y CB 0.679 39.367 38.460 0.380 0.000 1.265 205 Y HN 0.558 nan 8.280 nan 0.000 0.572 206 S N 3.684 119.719 115.700 0.558 0.000 2.592 206 S HA 0.090 4.560 4.470 0.000 0.000 0.305 206 S C 0.688 175.554 174.600 0.443 0.000 1.118 206 S CA -0.590 57.910 58.200 0.501 0.000 1.075 206 S CB -0.365 63.090 63.200 0.424 0.000 1.107 206 S HN 0.693 nan 8.310 nan 0.000 0.503 207 H N 1.775 121.027 119.070 0.304 0.000 2.492 207 H HA -0.063 4.493 4.556 0.000 0.000 0.296 207 H C -0.519 174.489 175.328 -0.533 0.000 1.095 207 H CA 0.807 56.873 56.048 0.030 0.000 1.281 207 H CB 0.086 29.920 29.762 0.120 0.000 1.374 207 H HN 0.440 nan 8.280 nan 0.000 0.545 208 F N -0.770 119.328 119.950 0.247 0.000 2.588 208 F HA 0.153 4.680 4.527 0.000 0.000 0.318 208 F C -0.970 174.925 175.800 0.158 0.000 1.155 208 F CA -1.154 56.929 58.000 0.138 0.000 0.967 208 F CB 1.335 40.371 39.000 0.059 0.000 1.236 208 F HN -0.123 nan 8.300 nan 0.000 0.455 209 Y N 3.170 123.540 120.300 0.116 0.000 2.842 209 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 209 Y C 0.295 176.119 175.900 -0.127 0.000 1.019 209 Y CA -1.274 56.834 58.100 0.014 0.000 1.258 209 Y CB 0.327 38.766 38.460 -0.035 0.000 1.106 209 Y HN 0.582 nan 8.280 nan 0.000 0.545 210 D N 3.370 123.594 120.400 -0.293 0.000 2.817 210 D HA 0.309 4.949 4.640 0.000 0.000 0.226 210 D C 0.313 176.315 176.300 -0.496 0.000 1.080 210 D CA 1.195 55.003 54.000 -0.320 0.000 1.114 210 D CB -0.544 40.211 40.800 -0.076 0.000 1.159 210 D HN 0.815 nan 8.370 nan 0.000 0.449 211 G N -0.401 107.843 108.800 -0.927 0.000 2.427 211 G HA2 0.437 4.397 3.960 0.000 0.000 0.306 211 G HA3 0.437 4.397 3.960 0.000 0.000 0.306 211 G C -1.480 173.020 174.900 -0.667 0.000 1.280 211 G CA -0.876 43.797 45.100 -0.713 0.000 0.837 211 G HN 0.082 nan 8.290 nan 0.000 0.482 212 F N -0.046 119.927 119.950 0.037 0.000 2.579 212 F HA 0.526 5.053 4.527 0.000 0.000 0.324 212 F C 1.546 177.507 175.800 0.268 0.000 1.058 212 F CA -0.209 57.927 58.000 0.227 0.000 0.944 212 F CB 2.361 41.444 39.000 0.138 0.000 1.245 212 F HN 0.452 nan 8.300 nan 0.000 0.477 213 S N -0.781 115.145 115.700 0.376 0.000 2.561 213 S HA 0.144 4.614 4.470 0.000 0.000 0.225 213 S C 0.248 174.938 174.600 0.150 0.000 0.977 213 S CA 0.353 58.665 58.200 0.185 0.000 0.926 213 S CB -0.336 62.910 63.200 0.076 0.000 0.769 213 S HN 0.569 nan 8.310 nan 0.000 0.533 214 K N 0.606 121.121 120.400 0.192 0.000 2.469 214 K HA 0.539 4.859 4.320 0.000 0.000 0.254 214 K C -1.775 174.849 176.600 0.040 0.000 0.939 214 K CA -0.713 55.630 56.287 0.094 0.000 0.812 214 K CB 2.727 35.263 32.500 0.059 0.000 1.301 214 K HN -0.067 nan 8.250 nan 0.000 0.433 215 V N 3.916 123.839 119.914 0.015 0.000 2.288 215 V HA 0.196 4.316 4.120 0.000 0.000 0.266 215 V C -2.205 173.860 176.094 -0.049 0.000 1.048 215 V CA -1.882 60.403 62.300 -0.026 0.000 0.842 215 V CB 0.414 32.237 31.823 -0.001 0.000 1.064 215 V HN 0.629 nan 8.190 nan 0.000 0.472 216 P HA 0.038 nan 4.420 nan 0.000 0.252 216 P C -0.302 176.966 177.300 -0.053 0.000 1.183 216 P CA 0.351 63.404 63.100 -0.079 0.000 0.973 216 P CB 0.051 31.680 31.700 -0.119 0.000 0.990 217 L N 3.955 125.156 121.223 -0.035 0.000 2.325 217 L HA 0.129 4.469 4.340 0.000 0.000 0.284 217 L C 1.791 178.648 176.870 -0.023 0.000 1.089 217 L CA -0.472 54.353 54.840 -0.025 0.000 0.836 217 L CB 0.291 42.340 42.059 -0.016 0.000 1.184 217 L HN 0.293 nan 8.230 nan 0.000 0.444 218 K N 1.453 121.840 120.400 -0.022 0.000 1.988 218 K HA -0.307 4.013 4.320 0.000 0.000 0.231 218 K C 1.523 178.114 176.600 -0.015 0.000 1.044 218 K CA 2.258 58.534 56.287 -0.019 0.000 1.013 218 K CB -0.251 32.240 32.500 -0.015 0.000 0.736 218 K HN 0.695 nan 8.250 nan 0.000 0.446 219 D N 1.078 121.471 120.400 -0.012 0.000 2.381 219 D HA -0.195 4.445 4.640 0.000 0.000 0.212 219 D C 0.237 176.531 176.300 -0.009 0.000 0.988 219 D CA 0.995 54.989 54.000 -0.009 0.000 0.942 219 D CB 0.083 40.878 40.800 -0.008 0.000 0.882 219 D HN 0.321 nan 8.370 nan 0.000 0.480 220 Q N 0.313 120.106 119.800 -0.012 0.000 2.340 220 Q HA 0.187 4.527 4.340 0.000 0.000 0.268 220 Q C -0.764 175.228 176.000 -0.012 0.000 1.031 220 Q CA -0.597 55.199 55.803 -0.011 0.000 0.804 220 Q CB 1.733 30.465 28.738 -0.011 0.000 1.286 220 Q HN 0.026 nan 8.270 nan 0.000 0.448 221 S N 3.268 118.962 115.700 -0.010 0.000 3.545 221 S HA -0.117 4.353 4.470 0.000 0.000 0.421 221 S C 1.353 175.945 174.600 -0.012 0.000 1.160 221 S CA 0.641 58.835 58.200 -0.010 0.000 1.002 221 S CB 0.040 63.236 63.200 -0.007 0.000 0.703 221 S HN 0.834 nan 8.310 nan 0.000 0.505 222 A N 6.358 129.170 122.820 -0.013 0.000 1.893 222 A HA -0.193 4.127 4.320 0.000 0.000 0.222 222 A C 2.600 180.176 177.584 -0.014 0.000 1.309 222 A CA 3.106 55.133 52.037 -0.017 0.000 0.681 222 A CB -1.923 17.069 19.000 -0.014 0.000 0.842 222 A HN 1.978 nan 8.150 nan 0.000 0.468 223 A N -1.502 121.313 122.820 -0.008 0.000 1.997 223 A HA -0.098 4.222 4.320 0.000 0.000 0.221 223 A C 2.155 179.737 177.584 -0.002 0.000 1.172 223 A CA 1.977 54.012 52.037 -0.003 0.000 0.645 223 A CB -0.575 18.425 19.000 0.000 0.000 0.813 223 A HN 0.529 nan 8.150 nan 0.000 0.454 224 L N -0.722 120.497 121.223 -0.005 0.000 2.027 224 L HA -0.039 4.301 4.340 0.000 0.000 0.206 224 L C 2.590 179.456 176.870 -0.006 0.000 1.074 224 L CA 1.876 56.713 54.840 -0.005 0.000 0.745 224 L CB -0.627 41.429 42.059 -0.006 0.000 0.898 224 L HN 0.397 nan 8.230 nan 0.000 0.433 225 G N -2.049 106.742 108.800 -0.015 0.000 2.848 225 G HA2 -0.127 3.833 3.960 0.000 0.000 0.208 225 G HA3 -0.127 3.833 3.960 0.000 0.000 0.208 225 G C 0.226 175.107 174.900 -0.031 0.000 1.152 225 G CA -0.134 44.952 45.100 -0.024 0.000 0.789 225 G HN 0.219 nan 8.290 nan 0.000 0.531 226 D N 0.749 121.140 120.400 -0.015 0.000 2.345 226 D HA 0.470 5.110 4.640 0.000 0.000 0.247 226 D C 0.250 176.580 176.300 0.049 0.000 1.108 226 D CA 0.214 54.214 54.000 0.001 0.000 0.894 226 D CB 1.236 42.043 40.800 0.012 0.000 1.203 226 D HN 0.233 nan 8.370 nan 0.000 0.430 227 S N 1.696 117.458 115.700 0.103 0.000 2.567 227 S HA 0.382 4.852 4.470 0.000 0.000 0.270 227 S C -0.713 174.079 174.600 0.320 0.000 1.152 227 S CA -1.084 57.230 58.200 0.189 0.000 0.835 227 S CB 0.347 63.678 63.200 0.218 0.000 1.115 227 S HN 0.361 nan 8.310 nan 0.000 0.459 228 L N 2.401 123.753 121.223 0.215 0.000 2.499 228 L HA 0.203 4.543 4.340 0.000 0.000 0.273 228 L C 0.026 176.971 176.870 0.126 0.000 1.195 228 L CA -0.466 54.479 54.840 0.175 0.000 0.882 228 L CB 0.096 42.190 42.059 0.058 0.000 1.133 228 L HN 0.836 nan 8.230 nan 0.000 0.483 229 Y N 2.654 122.932 120.300 -0.037 0.000 2.526 229 Y HA 0.245 4.795 4.550 0.000 0.000 0.330 229 Y C 1.267 176.999 175.900 -0.280 0.000 1.156 229 Y CA 0.890 58.740 58.100 -0.417 0.000 1.419 229 Y CB 0.783 39.097 38.460 -0.243 0.000 1.250 229 Y HN 0.828 nan 8.280 nan 0.000 0.540 230 G N 3.346 111.395 108.800 -1.251 0.000 2.184 230 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 230 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 230 G C -0.038 174.768 174.900 -0.156 0.000 0.975 230 G CA 0.122 44.784 45.100 -0.731 0.000 0.642 230 G HN 1.316 nan 8.290 nan 0.000 0.536 231 A N -0.086 122.654 122.820 -0.134 0.000 2.253 231 A HA 0.941 5.261 4.320 0.000 0.000 0.316 231 A C 0.939 178.467 177.584 -0.094 0.000 1.327 231 A CA 0.846 52.832 52.037 -0.085 0.000 0.917 231 A CB 0.790 19.741 19.000 -0.081 0.000 1.162 231 A HN 1.691 nan 8.150 nan 0.000 0.535 232 A N 2.131 124.796 122.820 -0.258 0.000 3.470 232 A HA 0.415 4.735 4.320 0.000 0.000 0.174 232 A C 1.183 178.622 177.584 -0.243 0.000 1.652 232 A CA 0.442 52.235 52.037 -0.407 0.000 0.777 232 A CB -0.864 17.765 19.000 -0.619 0.000 1.128 232 A HN 0.763 nan 8.150 nan 0.000 0.452 233 S N 1.033 116.574 115.700 -0.266 0.000 2.519 233 S HA 0.129 4.599 4.470 0.000 0.000 0.310 233 S C 1.304 175.783 174.600 -0.202 0.000 1.201 233 S CA -0.167 57.905 58.200 -0.212 0.000 1.179 233 S CB -0.430 62.625 63.200 -0.241 0.000 1.104 233 S HN 0.436 nan 8.310 nan 0.000 0.527 234 L N 2.670 123.807 121.223 -0.144 0.000 2.198 234 L HA -0.223 4.117 4.340 0.000 0.000 0.218 234 L C 1.465 178.238 176.870 -0.162 0.000 1.084 234 L CA 1.190 55.953 54.840 -0.128 0.000 0.779 234 L CB -0.184 41.821 42.059 -0.089 0.000 0.890 234 L HN 0.541 nan 8.230 nan 0.000 0.439 235 N N -0.525 118.066 118.700 -0.181 0.000 2.696 235 N HA 0.031 4.771 4.740 0.000 0.000 0.308 235 N C 0.465 175.800 175.510 -0.292 0.000 1.915 235 N CA -0.178 52.748 53.050 -0.206 0.000 0.906 235 N CB 0.150 38.549 38.487 -0.147 0.000 1.284 235 N HN 0.045 nan 8.380 nan 0.000 0.488 236 D N 0.268 120.401 120.400 -0.445 0.000 2.984 236 D HA -0.267 4.373 4.640 0.000 0.000 0.266 236 D C 0.277 176.103 176.300 -0.790 0.000 1.083 236 D CA 1.977 55.467 54.000 -0.849 0.000 0.985 236 D CB -0.000 39.949 40.800 -1.417 0.000 1.137 236 D HN 0.407 nan 8.370 nan 0.000 0.495 237 F N -0.055 119.836 119.950 -0.099 0.000 2.791 237 F HA 0.455 4.982 4.527 0.000 0.000 0.308 237 F C 1.399 177.224 175.800 0.042 0.000 1.138 237 F CA 0.145 58.123 58.000 -0.036 0.000 1.294 237 F CB 0.656 39.610 39.000 -0.076 0.000 0.975 237 F HN 0.205 nan 8.300 nan 0.000 0.512 238 G N 1.764 110.607 108.800 0.072 0.000 2.601 238 G HA2 -0.196 3.764 3.960 0.000 0.000 0.252 238 G HA3 -0.196 3.764 3.960 0.000 0.000 0.252 238 G C -0.648 174.263 174.900 0.019 0.000 1.294 238 G CA -0.105 45.008 45.100 0.022 0.000 0.912 238 G HN 0.556 nan 8.290 nan 0.000 0.574 239 I N -3.435 117.151 120.570 0.026 0.000 2.969 239 I HA 0.771 4.941 4.170 0.000 0.000 0.307 239 I C -0.230 175.989 176.117 0.170 0.000 1.149 239 I CA -1.375 59.935 61.300 0.017 0.000 1.008 239 I CB 2.091 40.073 38.000 -0.029 0.000 1.232 239 I HN 0.629 nan 8.210 nan 0.000 0.435 240 L N 3.709 125.055 121.223 0.204 0.000 2.270 240 L HA 0.645 4.985 4.340 0.000 0.000 0.286 240 L C 0.114 177.163 176.870 0.298 0.000 1.059 240 L CA -0.658 54.380 54.840 0.328 0.000 0.839 240 L CB 1.199 43.562 42.059 0.506 0.000 1.221 240 L HN 0.921 nan 8.230 nan 0.000 0.431 241 A N 5.133 128.083 122.820 0.218 0.000 2.506 241 A HA 0.529 4.849 4.320 0.000 0.000 0.320 241 A C -0.193 177.664 177.584 0.455 0.000 1.424 241 A CA -0.359 51.843 52.037 0.275 0.000 1.044 241 A CB 0.231 19.234 19.000 0.005 0.000 1.140 241 A HN 0.415 nan 8.150 nan 0.000 0.538 242 V N 4.081 124.274 119.914 0.465 0.000 2.472 242 V HA 0.710 4.830 4.120 0.000 0.000 0.290 242 V C 0.386 176.712 176.094 0.387 0.000 1.037 242 V CA -0.460 62.074 62.300 0.391 0.000 0.908 242 V CB 1.182 33.162 31.823 0.261 0.000 0.985 242 V HN 1.075 nan 8.190 nan 0.000 0.454 243 R N 2.367 122.971 120.500 0.173 0.000 2.739 243 R HA 0.766 5.106 4.340 0.000 0.000 0.271 243 R C -2.032 174.242 176.300 -0.043 0.000 1.010 243 R CA -0.893 55.207 56.100 0.000 0.000 0.897 243 R CB 1.965 31.969 30.300 -0.493 0.000 1.236 243 R HN 0.284 nan 8.270 nan 0.000 0.466 244 V N 3.334 123.188 119.914 -0.099 0.000 2.339 244 V HA 0.056 4.176 4.120 0.000 0.000 0.261 244 V C 1.418 177.400 176.094 -0.188 0.000 1.058 244 V CA -0.376 61.758 62.300 -0.277 0.000 0.897 244 V CB 1.144 32.736 31.823 -0.385 0.000 1.052 244 V HN 0.754 nan 8.190 nan 0.000 0.480 245 V N 4.206 124.052 119.914 -0.113 0.000 2.453 245 V HA -0.213 3.907 4.120 0.000 0.000 0.252 245 V C 1.142 177.274 176.094 0.063 0.000 1.068 245 V CA 1.250 63.577 62.300 0.046 0.000 1.070 245 V CB -0.899 30.988 31.823 0.106 0.000 0.664 245 V HN 0.945 nan 8.190 nan 0.000 0.461 246 N N 1.159 119.802 118.700 -0.095 0.000 2.412 246 N HA 0.057 4.797 4.740 0.000 0.000 0.254 246 N C -0.317 175.073 175.510 -0.200 0.000 1.232 246 N CA 0.174 53.153 53.050 -0.118 0.000 0.880 246 N CB -0.052 38.325 38.487 -0.183 0.000 1.076 246 N HN 0.274 nan 8.380 nan 0.000 0.458 247 D N 0.931 121.286 120.400 -0.076 0.000 2.400 247 D HA -0.021 4.619 4.640 0.000 0.000 0.238 247 D C -0.080 176.099 176.300 -0.201 0.000 1.157 247 D CA 0.179 54.130 54.000 -0.083 0.000 0.889 247 D CB 0.157 41.007 40.800 0.082 0.000 1.199 247 D HN 0.424 nan 8.370 nan 0.000 0.436 248 H N 0.880 119.815 119.070 -0.224 0.000 3.223 248 H HA -0.066 4.490 4.556 0.000 0.000 0.287 248 H C 0.244 175.507 175.328 -0.108 0.000 0.910 248 H CA 0.651 56.581 56.048 -0.197 0.000 1.406 248 H CB -0.136 29.544 29.762 -0.137 0.000 1.377 248 H HN 0.178 nan 8.280 nan 0.000 0.556 249 N N 4.973 123.663 118.700 -0.017 0.000 2.425 249 N HA 0.140 4.880 4.740 0.000 0.000 0.268 249 N C -1.581 173.940 175.510 0.019 0.000 0.991 249 N CA -1.995 51.056 53.050 0.001 0.000 0.931 249 N CB 1.190 39.666 38.487 -0.018 0.000 1.130 249 N HN 0.240 nan 8.380 nan 0.000 0.493 250 P HA -0.224 nan 4.420 nan 0.000 0.226 250 P C -0.314 176.991 177.300 0.008 0.000 1.154 250 P CA 1.562 64.668 63.100 0.011 0.000 0.918 250 P CB -0.127 31.576 31.700 0.005 0.000 0.790 251 T N 0.948 115.513 114.554 0.018 0.000 2.733 251 T HA 0.229 4.579 4.350 0.000 0.000 0.294 251 T C 0.150 174.899 174.700 0.081 0.000 0.956 251 T CA -0.609 61.512 62.100 0.034 0.000 0.987 251 T CB 0.538 69.425 68.868 0.031 0.000 0.920 251 T HN 0.031 nan 8.240 nan 0.000 0.470 252 K N 3.437 123.876 120.400 0.065 0.000 2.416 252 K HA 0.259 4.579 4.320 0.000 0.000 0.283 252 K C -0.909 175.742 176.600 0.086 0.000 1.037 252 K CA -0.160 56.158 56.287 0.052 0.000 0.995 252 K CB 0.269 32.788 32.500 0.031 0.000 0.938 252 K HN 0.298 nan 8.250 nan 0.000 0.475 253 V N 4.900 124.812 119.914 -0.002 0.000 2.376 253 V HA 0.161 4.281 4.120 0.000 0.000 0.287 253 V C -0.485 175.550 176.094 -0.099 0.000 1.015 253 V CA -0.799 61.446 62.300 -0.091 0.000 0.834 253 V CB 1.693 33.389 31.823 -0.213 0.000 1.001 253 V HN 0.878 nan 8.190 nan 0.000 0.428 254 T N 4.164 118.674 114.554 -0.072 0.000 2.780 254 T HA 0.436 4.787 4.350 0.000 0.000 0.294 254 T C 0.180 174.869 174.700 -0.019 0.000 0.949 254 T CA -0.166 61.913 62.100 -0.035 0.000 1.074 254 T CB 0.825 69.685 68.868 -0.012 0.000 0.910 254 T HN 0.683 nan 8.240 nan 0.000 0.501 255 S N 3.277 119.000 115.700 0.038 0.000 2.532 255 S HA 0.605 5.075 4.470 0.000 0.000 0.301 255 S C -0.424 174.214 174.600 0.064 0.000 1.083 255 S CA -1.114 57.144 58.200 0.096 0.000 1.025 255 S CB 1.815 65.198 63.200 0.305 0.000 1.056 255 S HN 0.514 nan 8.310 nan 0.000 0.494 256 K N 1.303 121.720 120.400 0.029 0.000 2.376 256 K HA 0.524 4.844 4.320 0.000 0.000 0.257 256 K C -1.516 175.051 176.600 -0.056 0.000 0.939 256 K CA -0.473 55.807 56.287 -0.010 0.000 0.809 256 K CB 1.141 33.632 32.500 -0.016 0.000 1.121 256 K HN 0.417 nan 8.250 nan 0.000 0.425 257 I N 3.695 124.227 120.570 -0.063 0.000 2.307 257 I HA 0.256 4.426 4.170 0.000 0.000 0.287 257 I C -0.131 175.922 176.117 -0.107 0.000 1.054 257 I CA -0.297 60.954 61.300 -0.081 0.000 1.218 257 I CB 0.992 38.971 38.000 -0.036 0.000 1.398 257 I HN 0.276 nan 8.210 nan 0.000 0.475 258 R N 4.590 125.030 120.500 -0.101 0.000 2.242 258 R HA 0.418 4.758 4.340 0.000 0.000 0.334 258 R C -0.755 175.344 176.300 -0.334 0.000 1.071 258 R CA -0.355 55.613 56.100 -0.220 0.000 0.922 258 R CB 0.720 30.967 30.300 -0.088 0.000 1.023 258 R HN 0.342 nan 8.270 nan 0.000 0.458 259 V N 5.820 125.419 119.914 -0.526 0.000 2.353 259 V HA 0.117 4.237 4.120 0.000 0.000 0.264 259 V C -0.476 175.196 176.094 -0.704 0.000 1.049 259 V CA -0.497 61.448 62.300 -0.591 0.000 0.896 259 V CB -0.021 31.477 31.823 -0.542 0.000 1.025 259 V HN 0.579 nan 8.190 nan 0.000 0.475 260 Y N 4.998 125.072 120.300 -0.377 0.000 2.383 260 Y HA 0.477 5.027 4.550 0.000 0.000 0.344 260 Y C 0.137 175.888 175.900 -0.248 0.000 0.986 260 Y CA -0.360 57.582 58.100 -0.264 0.000 1.175 260 Y CB 1.144 39.476 38.460 -0.214 0.000 1.152 260 Y HN 0.507 nan 8.280 nan 0.000 0.511 261 L N 5.582 126.751 121.223 -0.090 0.000 2.272 261 L HA 0.460 4.800 4.340 0.000 0.000 0.289 261 L C -0.628 176.197 176.870 -0.074 0.000 1.032 261 L CA -0.589 54.202 54.840 -0.081 0.000 0.810 261 L CB 0.639 42.666 42.059 -0.053 0.000 1.205 261 L HN 0.570 nan 8.230 nan 0.000 0.422 262 K N 7.233 127.581 120.400 -0.087 0.000 2.483 262 K HA 0.511 4.832 4.320 0.000 0.000 0.256 262 K C -2.591 173.902 176.600 -0.178 0.000 0.961 262 K CA -1.880 54.338 56.287 -0.115 0.000 0.873 262 K CB 1.640 34.088 32.500 -0.088 0.000 1.107 262 K HN 0.222 nan 8.250 nan 0.000 0.432 263 P HA 0.038 nan 4.420 nan 0.000 0.273 263 P C -1.342 175.774 177.300 -0.307 0.000 1.319 263 P CA -0.029 62.732 63.100 -0.565 0.000 0.885 263 P CB 0.188 31.162 31.700 -1.210 0.000 1.015 264 K N 1.626 121.918 120.400 -0.180 0.000 2.185 264 K HA 0.378 4.698 4.320 0.000 0.000 0.240 264 K C -0.226 176.260 176.600 -0.189 0.000 0.983 264 K CA -0.914 55.204 56.287 -0.281 0.000 0.873 264 K CB 0.519 32.698 32.500 -0.534 0.000 1.118 264 K HN 0.373 nan 8.250 nan 0.000 0.441 265 H N -0.854 118.248 119.070 0.053 0.000 2.741 265 H HA -0.189 4.367 4.556 0.000 0.000 0.305 265 H C -0.277 175.092 175.328 0.068 0.000 1.169 265 H CA 0.394 56.475 56.048 0.054 0.000 1.144 265 H CB -1.497 28.305 29.762 0.066 0.000 1.397 265 H HN 0.576 nan 8.280 nan 0.000 0.409 266 I N 0.843 121.478 120.570 0.109 0.000 2.472 266 I HA 0.293 4.463 4.170 0.000 0.000 0.290 266 I C 0.254 176.344 176.117 -0.046 0.000 1.016 266 I CA -0.319 61.022 61.300 0.069 0.000 1.348 266 I CB 0.467 38.409 38.000 -0.097 0.000 1.417 266 I HN 0.214 nan 8.210 nan 0.000 0.521 267 R N 6.319 126.769 120.500 -0.082 0.000 2.628 267 R HA 0.650 4.990 4.340 0.000 0.000 0.288 267 R C -1.475 174.477 176.300 -0.580 0.000 0.980 267 R CA -0.810 55.063 56.100 -0.379 0.000 0.891 267 R CB 2.302 32.334 30.300 -0.446 0.000 1.188 267 R HN 0.536 nan 8.270 nan 0.000 0.450 268 V N -1.268 118.145 119.914 -0.836 0.000 2.735 268 V HA 0.701 4.821 4.120 0.000 0.000 0.310 268 V C -0.839 174.813 176.094 -0.737 0.000 1.061 268 V CA -0.942 60.917 62.300 -0.735 0.000 0.913 268 V CB 2.261 33.432 31.823 -1.088 0.000 1.005 268 V HN 0.666 nan 8.190 nan 0.000 0.428 269 W N 0.429 121.741 121.300 0.021 0.000 2.820 269 W HA 0.533 5.193 4.660 0.000 0.000 0.350 269 W C -0.250 176.439 176.519 0.284 0.000 1.116 269 W CA -0.737 56.709 57.345 0.168 0.000 1.146 269 W CB 1.863 31.460 29.460 0.227 0.000 1.433 269 W HN 1.103 nan 8.180 nan 0.000 0.561 270 C N 2.631 122.229 119.300 0.497 0.000 2.386 270 C HA -0.178 4.282 4.460 0.000 0.000 0.233 270 C C -1.908 173.270 174.990 0.314 0.000 1.136 270 C CA -1.227 57.996 59.018 0.341 0.000 2.793 270 C CB -2.787 25.119 27.740 0.277 0.000 1.670 270 C HN 0.098 nan 8.230 nan 0.000 0.343 271 P HA 0.319 nan 4.420 nan 0.000 0.267 271 P C 0.147 177.474 177.300 0.045 0.000 1.200 271 P CA 0.784 63.996 63.100 0.186 0.000 0.772 271 P CB 0.539 32.323 31.700 0.140 0.000 0.855 272 R N 2.143 122.622 120.500 -0.034 0.000 2.771 272 R HA 0.509 4.849 4.340 0.000 0.000 0.274 272 R C -2.603 173.619 176.300 -0.130 0.000 0.987 272 R CA -2.309 53.743 56.100 -0.080 0.000 0.908 272 R CB 0.879 31.105 30.300 -0.124 0.000 1.213 272 R HN 0.274 nan 8.270 nan 0.000 0.468 273 P HA 0.079 nan 4.420 nan 0.000 0.266 273 P C -2.290 174.830 177.300 -0.300 0.000 1.215 273 P CA -1.049 61.950 63.100 -0.169 0.000 0.763 273 P CB -0.315 31.320 31.700 -0.108 0.000 0.806 274 P HA -0.014 nan 4.420 nan 0.000 0.266 274 P C 0.162 177.285 177.300 -0.295 0.000 1.186 274 P CA -0.055 62.649 63.100 -0.660 0.000 0.767 274 P CB 0.391 31.632 31.700 -0.766 0.000 0.820 275 R N 2.710 123.072 120.500 -0.231 0.000 2.633 275 R HA 0.102 4.442 4.340 0.000 0.000 0.357 275 R C 1.198 177.374 176.300 -0.207 0.000 0.923 275 R CA 0.699 56.673 56.100 -0.211 0.000 1.046 275 R CB -1.105 28.959 30.300 -0.394 0.000 0.924 275 R HN 0.541 nan 8.270 nan 0.000 0.413 276 A N 4.004 126.734 122.820 -0.149 0.000 2.066 276 A HA 0.076 4.396 4.320 0.000 0.000 0.218 276 A C 0.396 177.914 177.584 -0.110 0.000 1.157 276 A CA 0.955 52.924 52.037 -0.114 0.000 0.670 276 A CB -0.020 18.928 19.000 -0.087 0.000 0.804 276 A HN 0.550 nan 8.150 nan 0.000 0.453 277 V N -4.959 114.879 119.914 -0.127 0.000 2.876 277 V HA 0.815 4.935 4.120 0.000 0.000 0.312 277 V C 0.177 176.199 176.094 -0.120 0.000 1.085 277 V CA -1.324 60.916 62.300 -0.099 0.000 0.945 277 V CB 0.682 32.465 31.823 -0.066 0.000 1.017 277 V HN 0.938 nan 8.190 nan 0.000 0.428 278 A N 3.083 125.866 122.820 -0.061 0.000 2.589 278 A HA 0.032 4.352 4.320 0.000 0.000 0.265 278 A C -0.028 177.599 177.584 0.070 0.000 0.973 278 A CA 0.542 52.576 52.037 -0.004 0.000 0.902 278 A CB -1.137 17.893 19.000 0.051 0.000 0.846 278 A HN 0.958 nan 8.150 nan 0.000 0.489 279 Y N 0.942 121.316 120.300 0.123 0.000 2.811 279 Y HA 0.067 4.617 4.550 0.000 0.000 0.334 279 Y C 0.442 176.473 175.900 0.218 0.000 1.247 279 Y CA 1.473 59.661 58.100 0.146 0.000 1.526 279 Y CB 0.256 38.777 38.460 0.101 0.000 1.284 279 Y HN 0.666 nan 8.280 nan 0.000 0.586 280 Y N 3.221 123.672 120.300 0.253 0.000 2.662 280 Y HA 0.514 5.064 4.550 0.000 0.000 0.358 280 Y C 0.050 176.011 175.900 0.103 0.000 1.041 280 Y CA -0.159 58.028 58.100 0.145 0.000 1.184 280 Y CB 0.334 38.866 38.460 0.121 0.000 1.114 280 Y HN 0.802 nan 8.280 nan 0.000 0.650 281 G N 4.311 113.018 108.800 -0.154 0.000 2.655 281 G HA2 -0.192 3.768 3.960 0.000 0.000 0.680 281 G HA3 -0.192 3.768 3.960 0.000 0.000 0.680 281 G C -2.118 172.707 174.900 -0.124 0.000 1.302 281 G CA -0.546 44.415 45.100 -0.232 0.000 0.872 281 G HN 0.273 nan 8.290 nan 0.000 0.540 282 P HA 0.161 nan 4.420 nan 0.000 0.228 282 P C 1.314 178.543 177.300 -0.118 0.000 1.151 282 P CA 1.912 64.918 63.100 -0.156 0.000 0.770 282 P CB -0.069 31.530 31.700 -0.167 0.000 0.786 283 G N -0.194 108.567 108.800 -0.065 0.000 2.642 283 G HA2 0.340 4.300 3.960 0.000 0.000 0.291 283 G HA3 0.340 4.300 3.960 0.000 0.000 0.291 283 G C 0.826 175.793 174.900 0.112 0.000 1.345 283 G CA -0.093 45.009 45.100 0.003 0.000 1.043 283 G HN -0.022 nan 8.290 nan 0.000 0.528 284 V N -2.051 117.958 119.914 0.159 0.000 3.510 284 V HA 0.092 4.212 4.120 0.000 0.000 0.270 284 V C 0.081 176.237 176.094 0.104 0.000 1.201 284 V CA 0.116 62.542 62.300 0.210 0.000 1.166 284 V CB -1.068 30.892 31.823 0.228 0.000 0.825 284 V HN 0.352 nan 8.190 nan 0.000 0.484 285 D N 2.455 122.896 120.400 0.067 0.000 2.531 285 D HA 0.102 4.742 4.640 0.000 0.000 0.239 285 D C -0.157 176.250 176.300 0.178 0.000 1.144 285 D CA 0.694 54.698 54.000 0.007 0.000 0.869 285 D CB 0.182 41.066 40.800 0.141 0.000 1.160 285 D HN 0.768 nan 8.370 nan 0.000 0.484 286 Y N -0.612 119.820 120.300 0.220 0.000 2.453 286 Y HA 0.493 5.043 4.550 0.000 0.000 0.326 286 Y C 0.349 176.221 175.900 -0.047 0.000 1.186 286 Y CA -1.337 56.833 58.100 0.117 0.000 1.200 286 Y CB 1.486 39.972 38.460 0.043 0.000 1.247 286 Y HN 0.110 nan 8.280 nan 0.000 0.482 287 K N 1.986 122.413 120.400 0.046 0.000 2.270 287 K HA 0.195 4.515 4.320 0.000 0.000 0.255 287 K C -1.143 175.393 176.600 -0.106 0.000 0.936 287 K CA -0.753 55.380 56.287 -0.256 0.000 0.809 287 K CB 1.594 33.658 32.500 -0.727 0.000 1.131 287 K HN 0.849 nan 8.250 nan 0.000 0.427 288 D N 2.179 122.526 120.400 -0.089 0.000 2.629 288 D HA 0.006 4.646 4.640 0.000 0.000 0.228 288 D C 1.091 177.352 176.300 -0.066 0.000 1.127 288 D CA 2.581 56.546 54.000 -0.059 0.000 0.855 288 D CB 0.410 41.183 40.800 -0.045 0.000 1.180 288 D HN 0.865 nan 8.370 nan 0.000 0.484 289 G N 2.094 110.861 108.800 -0.056 0.000 2.195 289 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 289 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 289 G C 0.885 175.757 174.900 -0.047 0.000 0.984 289 G CA 1.018 46.090 45.100 -0.047 0.000 0.633 289 G HN 0.803 nan 8.290 nan 0.000 0.525 290 T N -1.288 113.232 114.554 -0.055 0.000 3.044 290 T HA 0.496 4.846 4.350 0.000 0.000 0.260 290 T C 1.924 176.580 174.700 -0.073 0.000 1.019 290 T CA 0.542 62.612 62.100 -0.049 0.000 0.921 290 T CB -0.065 68.785 68.868 -0.029 0.000 1.053 290 T HN 0.345 nan 8.240 nan 0.000 0.533 291 L N 2.455 123.616 121.223 -0.103 0.000 2.627 291 L HA 0.212 4.552 4.340 0.000 0.000 0.233 291 L C 1.252 178.049 176.870 -0.123 0.000 1.144 291 L CA 0.518 55.264 54.840 -0.157 0.000 0.892 291 L CB -0.729 41.196 42.059 -0.223 0.000 1.039 291 L HN 0.446 nan 8.230 nan 0.000 0.442 292 T N -4.199 110.303 114.554 -0.086 0.000 3.350 292 T HA 0.293 4.643 4.350 0.000 0.000 0.246 292 T C -1.177 173.490 174.700 -0.054 0.000 1.284 292 T CA -1.198 60.861 62.100 -0.068 0.000 1.329 292 T CB 0.309 69.145 68.868 -0.055 0.000 1.033 292 T HN -0.028 nan 8.240 nan 0.000 0.632 293 P HA -0.054 nan 4.420 nan 0.000 0.214 293 P C 0.413 177.691 177.300 -0.036 0.000 1.169 293 P CA 0.670 63.742 63.100 -0.047 0.000 0.908 293 P CB -0.079 31.588 31.700 -0.054 0.000 0.791 294 L N 0.495 121.695 121.223 -0.038 0.000 2.485 294 L HA 0.051 4.391 4.340 0.000 0.000 0.275 294 L C 1.002 177.857 176.870 -0.026 0.000 1.207 294 L CA 0.342 55.165 54.840 -0.030 0.000 0.855 294 L CB -0.180 41.860 42.059 -0.031 0.000 1.114 294 L HN 0.038 nan 8.230 nan 0.000 0.485 295 S N -0.024 115.664 115.700 -0.020 0.000 2.687 295 S HA 0.472 4.943 4.470 0.000 0.000 0.283 295 S C -0.081 174.509 174.600 -0.017 0.000 1.170 295 S CA -1.018 57.172 58.200 -0.017 0.000 1.008 295 S CB 1.049 64.241 63.200 -0.012 0.000 1.026 295 S HN 0.559 nan 8.310 nan 0.000 0.541 296 T N 2.065 116.610 114.554 -0.016 0.000 2.829 296 T HA 0.284 4.634 4.350 0.000 0.000 0.293 296 T C -0.077 174.614 174.700 -0.015 0.000 0.970 296 T CA 0.280 62.371 62.100 -0.016 0.000 1.168 296 T CB -0.355 68.504 68.868 -0.015 0.000 0.911 296 T HN 0.664 nan 8.240 nan 0.000 0.535 297 K N 3.170 123.560 120.400 -0.018 0.000 2.651 297 K HA 0.255 4.575 4.320 0.000 0.000 0.259 297 K C -1.597 174.986 176.600 -0.028 0.000 1.017 297 K CA -0.611 55.665 56.287 -0.019 0.000 0.897 297 K CB 0.943 33.434 32.500 -0.015 0.000 1.262 297 K HN 0.329 nan 8.250 nan 0.000 0.460 298 D N 3.694 124.075 120.400 -0.032 0.000 2.488 298 D HA -0.044 4.596 4.640 0.000 0.000 0.238 298 D C 1.277 177.540 176.300 -0.062 0.000 1.138 298 D CA 0.022 53.997 54.000 -0.043 0.000 0.873 298 D CB 0.816 41.591 40.800 -0.043 0.000 1.183 298 D HN 0.440 nan 8.370 nan 0.000 0.458 299 L N 3.076 124.264 121.223 -0.059 0.000 2.064 299 L HA -0.235 4.106 4.340 0.000 0.000 0.216 299 L C 1.856 178.660 176.870 -0.111 0.000 1.077 299 L CA 2.149 56.947 54.840 -0.071 0.000 0.766 299 L CB -0.945 41.079 42.059 -0.058 0.000 0.890 299 L HN 0.676 nan 8.230 nan 0.000 0.435 300 T N -4.800 109.683 114.554 -0.119 0.000 3.223 300 T HA 0.200 4.550 4.350 0.000 0.000 0.259 300 T C 0.467 175.016 174.700 -0.251 0.000 1.015 300 T CA -0.138 61.852 62.100 -0.184 0.000 0.908 300 T CB -0.587 68.203 68.868 -0.131 0.000 1.054 300 T HN 0.188 nan 8.240 nan 0.000 0.567 301 T N 2.344 116.773 114.554 -0.208 0.000 2.772 301 T HA 0.464 4.815 4.350 0.000 0.000 0.288 301 T C -0.332 174.280 174.700 -0.146 0.000 0.994 301 T CA -0.589 61.412 62.100 -0.165 0.000 0.951 301 T CB 0.495 69.326 68.868 -0.061 0.000 0.933 301 T HN 0.278 nan 8.240 nan 0.000 0.447 302 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 302 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758