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 3pgx_1_B DATA FIRST_RESID 7 DATA SEQUENCE GSLQGRVAFI TGAARGQGRS HAVRLAAEGA DIIACDICAP VSASVTYAPA DATA SEQUENCE SPEDLDETAR LVEDQGRKAL TRVLDVRDDA ALRELVADGM EQFGRLDVVV DATA SEQUENCE ANAGVLSWGR VWELTDEQWD TVIGVNLTGT WRTLRATVPA MIEAGNGGSI DATA SEQUENCE VVVSSSAGLK ATPGNGHYSA SKHGLTALTN TLAIELGEYG IRVNSIHPYS DATA SEQUENCE VETPMIEPEA MMEIFARHPS FVHSFPPMPV QPNGFMTADE VADVVAWLAG DATA SEQUENCE DGSGTLTGTQ IPVDKGALKY 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.904 174.900 0.006 0.000 0.946 7 G CA 0.000 45.105 45.100 0.008 0.000 0.502 8 S N -0.295 115.412 115.700 0.011 0.000 2.447 8 S HA 0.022 4.492 4.470 -0.000 0.000 0.233 8 S C 1.392 175.987 174.600 -0.007 0.000 1.006 8 S CA 1.041 59.246 58.200 0.008 0.000 0.957 8 S CB -0.202 63.011 63.200 0.023 0.000 0.773 8 S HN 0.496 nan 8.310 nan 0.000 0.507 9 L N 0.672 121.889 121.223 -0.011 0.000 3.168 9 L HA 0.403 4.743 4.340 -0.000 0.000 0.277 9 L C 0.174 177.028 176.870 -0.027 0.000 1.245 9 L CA -0.509 54.317 54.840 -0.024 0.000 1.035 9 L CB 0.173 42.215 42.059 -0.028 0.000 1.399 9 L HN 0.174 nan 8.230 nan 0.000 0.580 10 Q N 1.104 120.894 119.800 -0.018 0.000 2.263 10 Q HA 0.253 4.593 4.340 -0.000 0.000 0.289 10 Q C 1.315 177.302 176.000 -0.020 0.000 1.061 10 Q CA 1.530 57.322 55.803 -0.017 0.000 0.927 10 Q CB 0.646 29.379 28.738 -0.008 0.000 1.154 10 Q HN 0.440 nan 8.270 nan 0.000 0.378 11 G N 3.419 112.203 108.800 -0.026 0.000 2.179 11 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 11 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 11 G C 0.171 175.047 174.900 -0.039 0.000 0.977 11 G CA 0.404 45.490 45.100 -0.023 0.000 0.641 11 G HN 0.581 nan 8.290 nan 0.000 0.533 12 R N -0.793 119.675 120.500 -0.054 0.000 2.541 12 R HA 0.679 5.019 4.340 -0.000 0.000 0.263 12 R C -0.350 175.880 176.300 -0.117 0.000 1.112 12 R CA -0.343 55.718 56.100 -0.064 0.000 1.170 12 R CB 1.204 31.473 30.300 -0.051 0.000 1.167 12 R HN 0.135 nan 8.270 nan 0.000 0.582 13 V N 0.406 120.255 119.914 -0.109 0.000 2.638 13 V HA 0.571 4.691 4.120 -0.000 0.000 0.306 13 V C -0.780 175.266 176.094 -0.081 0.000 1.052 13 V CA -0.812 61.386 62.300 -0.169 0.000 0.885 13 V CB 1.751 33.477 31.823 -0.161 0.000 0.999 13 V HN 0.916 nan 8.190 nan 0.000 0.424 14 A N 4.130 126.900 122.820 -0.083 0.000 2.365 14 A HA 0.902 5.222 4.320 -0.000 0.000 0.318 14 A C -1.449 176.173 177.584 0.064 0.000 1.091 14 A CA -0.462 51.574 52.037 -0.001 0.000 0.763 14 A CB 1.378 20.366 19.000 -0.020 0.000 1.248 14 A HN 0.818 nan 8.150 nan 0.000 0.442 15 F N 2.513 122.439 119.950 -0.041 0.000 2.427 15 F HA 0.739 5.266 4.527 -0.000 0.000 0.348 15 F C -0.941 174.852 175.800 -0.012 0.000 1.125 15 F CA -0.821 57.167 58.000 -0.019 0.000 0.989 15 F CB 1.024 40.014 39.000 -0.017 0.000 1.165 15 F HN 0.398 nan 8.300 nan 0.000 0.442 16 I N 5.249 125.698 120.570 -0.203 0.000 2.466 16 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 16 I C -0.254 175.771 176.117 -0.153 0.000 1.026 16 I CA -0.662 60.597 61.300 -0.067 0.000 1.078 16 I CB 2.357 40.345 38.000 -0.020 0.000 1.249 16 I HN 0.636 nan 8.210 nan 0.000 0.429 17 T N 1.156 115.701 114.554 -0.014 0.000 2.934 17 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 17 T C 0.912 175.615 174.700 0.004 0.000 1.005 17 T CA -0.049 62.042 62.100 -0.015 0.000 1.041 17 T CB 1.619 70.526 68.868 0.066 0.000 1.042 17 T HN 1.126 nan 8.240 nan 0.000 0.505 18 G N 0.460 109.257 108.800 -0.005 0.000 2.273 18 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.280 18 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.280 18 G C 0.735 175.627 174.900 -0.014 0.000 1.047 18 G CA 0.072 45.173 45.100 0.002 0.000 0.869 18 G HN 1.534 nan 8.290 nan 0.000 0.502 19 A N -0.838 121.961 122.820 -0.036 0.000 2.251 19 A HA 0.670 4.990 4.320 -0.000 0.000 0.209 19 A C 2.442 179.999 177.584 -0.045 0.000 1.187 19 A CA 1.355 53.364 52.037 -0.045 0.000 0.823 19 A CB -0.234 18.728 19.000 -0.064 0.000 0.846 19 A HN 1.747 nan 8.150 nan 0.000 0.486 20 A N 0.544 123.343 122.820 -0.035 0.000 1.972 20 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 20 A C 1.396 178.961 177.584 -0.032 0.000 1.169 20 A CA 1.420 53.440 52.037 -0.029 0.000 0.635 20 A CB -0.138 18.852 19.000 -0.016 0.000 0.810 20 A HN 0.775 nan 8.150 nan 0.000 0.446 21 R N -5.156 115.321 120.500 -0.039 0.000 2.826 21 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 21 R C 0.713 176.970 176.300 -0.071 0.000 1.031 21 R CA -0.351 55.720 56.100 -0.048 0.000 0.900 21 R CB -0.437 29.842 30.300 -0.035 0.000 1.318 21 R HN 1.203 nan 8.270 nan 0.000 0.447 22 G N 0.709 109.462 108.800 -0.080 0.000 2.596 22 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.295 22 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.295 22 G C 0.568 175.379 174.900 -0.148 0.000 1.240 22 G CA 0.809 45.848 45.100 -0.100 0.000 0.985 22 G HN 0.738 nan 8.290 nan 0.000 0.555 23 Q N 0.235 119.935 119.800 -0.167 0.000 2.050 23 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 23 Q C 3.011 178.675 176.000 -0.560 0.000 0.980 23 Q CA 1.882 57.490 55.803 -0.326 0.000 0.840 23 Q CB -0.564 28.084 28.738 -0.149 0.000 0.898 23 Q HN 0.838 nan 8.270 nan 0.000 0.424 24 G N 1.222 109.878 108.800 -0.240 0.000 2.418 24 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 24 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 24 G C 1.365 176.184 174.900 -0.134 0.000 1.158 24 G CA 0.873 45.901 45.100 -0.120 0.000 0.771 24 G HN 0.236 nan 8.290 nan 0.000 0.545 25 R N 0.326 120.750 120.500 -0.128 0.000 2.083 25 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 25 R C 2.655 178.888 176.300 -0.111 0.000 1.137 25 R CA 1.940 57.983 56.100 -0.095 0.000 0.951 25 R CB -0.491 29.763 30.300 -0.077 0.000 0.851 25 R HN 0.312 nan 8.270 nan 0.000 0.434 26 S N 0.037 115.624 115.700 -0.188 0.000 2.368 26 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 26 S C 1.640 176.188 174.600 -0.087 0.000 1.030 26 S CA 1.208 59.315 58.200 -0.156 0.000 0.999 26 S CB -0.381 62.703 63.200 -0.193 0.000 0.844 26 S HN 0.507 nan 8.310 nan 0.000 0.459 27 H N 1.570 120.638 119.070 -0.003 0.000 2.353 27 H HA 0.088 4.644 4.556 -0.000 0.000 0.300 27 H C 2.493 177.813 175.328 -0.013 0.000 1.090 27 H CA 1.185 57.232 56.048 -0.002 0.000 1.327 27 H CB -1.072 28.689 29.762 -0.001 0.000 1.383 27 H HN 0.434 nan 8.280 nan 0.000 0.508 28 A N 0.934 123.796 122.820 0.071 0.000 1.865 28 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 28 A C 2.860 180.449 177.584 0.008 0.000 1.191 28 A CA 2.191 54.239 52.037 0.019 0.000 0.623 28 A CB -0.948 18.042 19.000 -0.016 0.000 0.826 28 A HN 0.237 nan 8.150 nan 0.000 0.444 29 V N -0.042 119.874 119.914 0.003 0.000 2.358 29 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 29 V C 2.650 178.753 176.094 0.014 0.000 1.047 29 V CA 2.263 64.563 62.300 0.000 0.000 1.035 29 V CB -0.865 30.953 31.823 -0.007 0.000 0.658 29 V HN 0.648 nan 8.190 nan 0.000 0.452 30 R N 0.854 121.374 120.500 0.034 0.000 2.073 30 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 30 R C 2.053 178.375 176.300 0.037 0.000 1.134 30 R CA 1.802 57.930 56.100 0.047 0.000 0.952 30 R CB -0.910 29.439 30.300 0.082 0.000 0.850 30 R HN 0.475 nan 8.270 nan 0.000 0.433 31 L N 0.049 121.295 121.223 0.038 0.000 2.131 31 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 31 L C 2.475 179.339 176.870 -0.010 0.000 1.092 31 L CA 1.201 56.048 54.840 0.012 0.000 0.759 31 L CB -0.692 41.370 42.059 0.006 0.000 0.903 31 L HN 0.338 nan 8.230 nan 0.000 0.435 32 A N 0.302 123.115 122.820 -0.012 0.000 1.898 32 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 32 A C 2.571 180.148 177.584 -0.012 0.000 1.181 32 A CA 1.560 53.583 52.037 -0.023 0.000 0.620 32 A CB -0.603 18.384 19.000 -0.022 0.000 0.819 32 A HN 0.374 nan 8.150 nan 0.000 0.442 33 A N -0.364 122.456 122.820 0.000 0.000 1.972 33 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 33 A C 1.749 179.336 177.584 0.006 0.000 1.169 33 A CA 1.608 53.648 52.037 0.005 0.000 0.635 33 A CB -0.350 18.657 19.000 0.013 0.000 0.810 33 A HN 0.438 nan 8.150 nan 0.000 0.446 34 E N -1.329 118.875 120.200 0.007 0.000 2.482 34 E HA 0.124 4.474 4.350 -0.000 0.000 0.196 34 E C 1.285 177.882 176.600 -0.006 0.000 1.047 34 E CA 0.783 57.186 56.400 0.006 0.000 0.869 34 E CB -0.111 29.596 29.700 0.011 0.000 0.836 34 E HN 0.829 nan 8.360 nan 0.000 0.520 35 G N 0.369 109.160 108.800 -0.015 0.000 2.192 35 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.193 35 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.193 35 G C 0.405 175.278 174.900 -0.045 0.000 0.999 35 G CA -0.021 45.065 45.100 -0.023 0.000 0.659 35 G HN 0.479 nan 8.290 nan 0.000 0.503 36 A N 0.415 123.200 122.820 -0.058 0.000 2.327 36 A HA 0.621 4.941 4.320 -0.000 0.000 0.283 36 A C 0.069 177.563 177.584 -0.150 0.000 1.127 36 A CA -0.194 51.783 52.037 -0.100 0.000 0.810 36 A CB 0.534 19.481 19.000 -0.088 0.000 1.066 36 A HN 0.200 nan 8.150 nan 0.000 0.492 37 D N 0.850 121.091 120.400 -0.265 0.000 2.339 37 D HA 0.365 5.005 4.640 -0.000 0.000 0.245 37 D C -0.249 175.790 176.300 -0.434 0.000 1.115 37 D CA 0.379 54.120 54.000 -0.432 0.000 0.917 37 D CB 1.063 41.352 40.800 -0.852 0.000 1.192 37 D HN 0.216 nan 8.370 nan 0.000 0.428 38 I N 2.251 122.626 120.570 -0.324 0.000 2.436 38 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 38 I C 0.135 176.208 176.117 -0.074 0.000 1.010 38 I CA -0.540 60.662 61.300 -0.165 0.000 1.098 38 I CB 1.306 39.254 38.000 -0.087 0.000 1.266 38 I HN 0.155 nan 8.210 nan 0.000 0.434 39 I N 5.438 125.971 120.570 -0.063 0.000 2.312 39 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 39 I C 0.263 176.206 176.117 -0.291 0.000 1.008 39 I CA -0.304 60.957 61.300 -0.065 0.000 1.226 39 I CB 1.540 39.570 38.000 0.050 0.000 1.371 39 I HN 0.659 nan 8.210 nan 0.000 0.468 40 A N 6.174 128.851 122.820 -0.238 0.000 2.393 40 A HA 0.838 5.158 4.320 -0.000 0.000 0.306 40 A C -0.647 176.800 177.584 -0.228 0.000 1.050 40 A CA -0.532 51.358 52.037 -0.245 0.000 0.724 40 A CB 1.366 20.290 19.000 -0.125 0.000 1.248 40 A HN 0.914 nan 8.150 nan 0.000 0.424 41 C N 0.450 119.606 119.300 -0.239 0.000 3.090 41 C HA 0.994 5.454 4.460 -0.000 0.000 0.305 41 C C -1.202 173.736 174.990 -0.087 0.000 1.292 41 C CA -0.580 58.346 59.018 -0.152 0.000 1.482 41 C CB 1.721 29.361 27.740 -0.166 0.000 1.897 41 C HN 0.972 nan 8.230 nan 0.000 0.469 42 D N -0.053 120.318 120.400 -0.048 0.000 2.685 42 D HA 0.206 4.846 4.640 -0.000 0.000 0.236 42 D C -0.133 176.161 176.300 -0.009 0.000 1.233 42 D CA -0.515 53.472 54.000 -0.022 0.000 0.760 42 D CB 2.205 42.992 40.800 -0.022 0.000 1.410 42 D HN 0.776 nan 8.370 nan 0.000 0.439 43 I N 1.254 121.825 120.570 0.002 0.000 2.676 43 I HA -0.073 4.097 4.170 -0.000 0.000 0.259 43 I C 0.726 176.844 176.117 0.003 0.000 1.194 43 I CA 0.589 61.893 61.300 0.005 0.000 1.473 43 I CB -0.002 38.005 38.000 0.012 0.000 1.096 43 I HN 0.580 nan 8.210 nan 0.000 0.443 44 C N 2.451 121.753 119.300 0.003 0.000 4.114 44 C HA -0.108 4.352 4.460 -0.000 0.000 0.300 44 C C 0.720 175.712 174.990 0.002 0.000 1.423 44 C CA 0.403 59.422 59.018 0.002 0.000 2.034 44 C CB -3.417 24.320 27.740 -0.004 0.000 1.299 44 C HN 0.698 nan 8.230 nan 0.000 0.727 45 A N -0.764 122.059 122.820 0.005 0.000 2.599 45 A HA 0.826 5.146 4.320 -0.000 0.000 0.294 45 A C -2.797 174.784 177.584 -0.005 0.000 1.055 45 A CA -0.969 51.068 52.037 -0.000 0.000 0.683 45 A CB 1.014 20.013 19.000 -0.001 0.000 1.278 45 A HN 0.109 nan 8.150 nan 0.000 0.412 46 P HA 0.225 nan 4.420 nan 0.000 0.268 46 P C 0.662 177.944 177.300 -0.031 0.000 1.204 46 P CA 0.064 63.143 63.100 -0.036 0.000 0.768 46 P CB 0.945 32.619 31.700 -0.042 0.000 0.842 47 V N 1.329 121.217 119.914 -0.042 0.000 2.649 47 V HA 0.007 4.127 4.120 -0.000 0.000 0.248 47 V C 1.239 177.318 176.094 -0.025 0.000 1.054 47 V CA 1.736 64.022 62.300 -0.024 0.000 1.073 47 V CB -0.095 31.717 31.823 -0.018 0.000 0.699 47 V HN 0.833 nan 8.190 nan 0.000 0.463 48 S N -2.482 113.191 115.700 -0.044 0.000 2.586 48 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 48 S C 0.403 174.975 174.600 -0.047 0.000 1.131 48 S CA 0.000 58.181 58.200 -0.032 0.000 0.848 48 S CB 1.456 64.645 63.200 -0.019 0.000 1.091 48 S HN 0.245 nan 8.310 nan 0.000 0.453 49 A N 2.181 124.984 122.820 -0.028 0.000 2.125 49 A HA 0.047 4.367 4.320 -0.000 0.000 0.219 49 A C 2.083 179.648 177.584 -0.032 0.000 1.156 49 A CA 2.025 54.044 52.037 -0.030 0.000 0.671 49 A CB -0.974 18.018 19.000 -0.014 0.000 0.794 49 A HN 1.591 nan 8.150 nan 0.000 0.459 50 S N -1.064 114.623 115.700 -0.021 0.000 2.522 50 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 50 S C 0.392 174.973 174.600 -0.032 0.000 0.986 50 S CA 0.442 58.640 58.200 -0.004 0.000 0.929 50 S CB -0.384 62.833 63.200 0.029 0.000 0.769 50 S HN 0.124 nan 8.310 nan 0.000 0.529 51 V N 3.482 123.329 119.914 -0.110 0.000 2.318 51 V HA 0.323 4.443 4.120 -0.000 0.000 0.271 51 V C 1.283 177.174 176.094 -0.338 0.000 1.030 51 V CA 0.103 62.245 62.300 -0.263 0.000 0.844 51 V CB 0.670 32.281 31.823 -0.353 0.000 1.015 51 V HN 0.645 nan 8.190 nan 0.000 0.460 52 T N 0.796 115.199 114.554 -0.251 0.000 3.086 52 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 52 T C 0.432 175.081 174.700 -0.085 0.000 1.074 52 T CA -0.001 62.025 62.100 -0.124 0.000 0.988 52 T CB -0.382 68.479 68.868 -0.012 0.000 0.988 52 T HN 0.541 nan 8.240 nan 0.000 0.530 53 Y N 0.832 121.138 120.300 0.010 0.000 2.392 53 Y HA 0.786 5.336 4.550 -0.000 0.000 0.323 53 Y C 0.514 176.408 175.900 -0.011 0.000 1.291 53 Y CA -2.152 55.944 58.100 -0.007 0.000 1.345 53 Y CB 0.268 38.721 38.460 -0.012 0.000 1.320 53 Y HN 0.092 nan 8.280 nan 0.000 0.518 54 A N 2.980 125.934 122.820 0.223 0.000 2.511 54 A HA 0.334 4.654 4.320 -0.000 0.000 0.242 54 A C -2.195 175.475 177.584 0.143 0.000 1.069 54 A CA -1.193 50.913 52.037 0.114 0.000 0.763 54 A CB -0.931 18.117 19.000 0.079 0.000 1.001 54 A HN 0.657 nan 8.150 nan 0.000 0.498 55 P HA 0.435 nan 4.420 nan 0.000 0.276 55 P C -0.184 177.147 177.300 0.051 0.000 1.252 55 P CA -0.208 62.920 63.100 0.047 0.000 0.802 55 P CB 1.014 32.714 31.700 -0.000 0.000 1.035 56 A N 1.585 124.434 122.820 0.048 0.000 2.332 56 A HA 0.526 4.846 4.320 -0.000 0.000 0.258 56 A C 0.527 178.119 177.584 0.013 0.000 1.087 56 A CA -0.028 52.025 52.037 0.027 0.000 0.802 56 A CB -0.343 18.671 19.000 0.023 0.000 1.042 56 A HN 0.661 nan 8.150 nan 0.000 0.489 57 S N 0.237 115.940 115.700 0.005 0.000 2.638 57 S HA 0.672 5.142 4.470 -0.000 0.000 0.302 57 S C -2.461 172.137 174.600 -0.004 0.000 1.096 57 S CA -1.311 56.889 58.200 0.000 0.000 0.953 57 S CB 1.654 64.854 63.200 -0.001 0.000 1.107 57 S HN 0.303 nan 8.310 nan 0.000 0.503 58 P HA -0.060 nan 4.420 nan 0.000 0.216 58 P C 1.097 178.392 177.300 -0.008 0.000 1.150 58 P CA 1.223 64.319 63.100 -0.007 0.000 0.837 58 P CB -0.019 31.678 31.700 -0.006 0.000 0.786 59 E N -0.362 119.834 120.200 -0.007 0.000 2.097 59 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 59 E C 1.609 178.203 176.600 -0.010 0.000 1.000 59 E CA 1.279 57.674 56.400 -0.008 0.000 0.804 59 E CB -0.514 29.182 29.700 -0.006 0.000 0.740 59 E HN 0.320 nan 8.360 nan 0.000 0.454 60 D N 0.601 120.995 120.400 -0.010 0.000 2.092 60 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 60 D C 1.998 178.288 176.300 -0.017 0.000 0.994 60 D CA 0.715 54.707 54.000 -0.013 0.000 0.828 60 D CB -0.314 40.479 40.800 -0.012 0.000 0.963 60 D HN 0.069 nan 8.370 nan 0.000 0.450 61 L N 1.388 122.601 121.223 -0.017 0.000 2.046 61 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 61 L C 1.404 178.263 176.870 -0.019 0.000 1.077 61 L CA 1.798 56.626 54.840 -0.022 0.000 0.747 61 L CB -0.549 41.496 42.059 -0.023 0.000 0.896 61 L HN -0.146 nan 8.230 nan 0.000 0.432 62 D N -0.693 119.698 120.400 -0.014 0.000 2.178 62 D HA -0.212 4.428 4.640 -0.000 0.000 0.201 62 D C 2.067 178.361 176.300 -0.011 0.000 0.980 62 D CA 1.193 55.186 54.000 -0.011 0.000 0.842 62 D CB 0.076 40.871 40.800 -0.008 0.000 0.948 62 D HN 0.437 nan 8.370 nan 0.000 0.472 63 E N 0.349 120.541 120.200 -0.013 0.000 2.072 63 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 63 E C 1.880 178.470 176.600 -0.015 0.000 0.985 63 E CA 1.371 57.764 56.400 -0.013 0.000 0.801 63 E CB -0.429 29.262 29.700 -0.014 0.000 0.750 63 E HN 0.057 nan 8.360 nan 0.000 0.452 64 T N 0.461 115.003 114.554 -0.020 0.000 2.665 64 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 64 T C 1.796 176.485 174.700 -0.018 0.000 1.035 64 T CA 1.786 63.872 62.100 -0.024 0.000 1.151 64 T CB -0.620 68.229 68.868 -0.031 0.000 0.862 64 T HN 0.371 nan 8.240 nan 0.000 0.438 65 A N 1.527 124.338 122.820 -0.015 0.000 1.883 65 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 65 A C 2.298 179.881 177.584 -0.002 0.000 1.186 65 A CA 1.930 53.963 52.037 -0.006 0.000 0.624 65 A CB -0.642 18.356 19.000 -0.003 0.000 0.822 65 A HN 0.434 nan 8.150 nan 0.000 0.444 66 R N -0.365 120.133 120.500 -0.004 0.000 2.091 66 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 66 R C 1.966 178.265 176.300 -0.003 0.000 1.136 66 R CA 1.620 57.718 56.100 -0.002 0.000 0.959 66 R CB -0.414 29.884 30.300 -0.003 0.000 0.856 66 R HN 0.550 nan 8.270 nan 0.000 0.437 67 L N -0.030 121.189 121.223 -0.007 0.000 2.131 67 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 67 L C 2.395 179.261 176.870 -0.006 0.000 1.092 67 L CA 0.738 55.574 54.840 -0.007 0.000 0.759 67 L CB -0.287 41.765 42.059 -0.012 0.000 0.903 67 L HN 0.069 nan 8.230 nan 0.000 0.435 68 V N -0.125 119.785 119.914 -0.006 0.000 2.358 68 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 68 V C 2.319 178.413 176.094 -0.000 0.000 1.047 68 V CA 1.731 64.028 62.300 -0.006 0.000 1.035 68 V CB -0.370 31.447 31.823 -0.009 0.000 0.658 68 V HN 0.448 nan 8.190 nan 0.000 0.452 69 E N -0.153 120.050 120.200 0.005 0.000 2.150 69 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 69 E C 1.761 178.365 176.600 0.008 0.000 0.985 69 E CA 1.224 57.631 56.400 0.011 0.000 0.814 69 E CB -0.156 29.552 29.700 0.014 0.000 0.752 69 E HN 0.574 nan 8.360 nan 0.000 0.466 70 D N 0.523 120.926 120.400 0.004 0.000 2.310 70 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 70 D C 1.458 177.760 176.300 0.003 0.000 0.965 70 D CA 0.701 54.703 54.000 0.003 0.000 0.879 70 D CB 0.019 40.820 40.800 0.001 0.000 0.921 70 D HN 0.080 nan 8.370 nan 0.000 0.510 71 Q N -0.579 119.222 119.800 0.002 0.000 2.403 71 Q HA 0.185 4.525 4.340 -0.000 0.000 0.203 71 Q C 1.299 177.300 176.000 0.002 0.000 0.932 71 Q CA 0.496 56.300 55.803 0.001 0.000 0.945 71 Q CB 0.668 29.405 28.738 -0.002 0.000 1.045 71 Q HN 0.333 nan 8.270 nan 0.000 0.511 72 G N 1.071 109.874 108.800 0.005 0.000 2.157 72 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 72 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 72 G C 0.211 175.117 174.900 0.010 0.000 0.979 72 G CA -0.071 45.034 45.100 0.008 0.000 0.650 72 G HN 0.099 nan 8.290 nan 0.000 0.529 73 R N -0.015 120.488 120.500 0.006 0.000 2.782 73 R HA 0.832 5.172 4.340 -0.000 0.000 0.258 73 R C 0.383 176.699 176.300 0.027 0.000 1.055 73 R CA 0.072 56.173 56.100 0.003 0.000 1.065 73 R CB 0.530 30.814 30.300 -0.027 0.000 1.172 73 R HN 0.600 nan 8.270 nan 0.000 0.510 74 K N 0.190 120.621 120.400 0.051 0.000 2.130 74 K HA 0.762 5.082 4.320 -0.000 0.000 0.268 74 K C -0.570 176.105 176.600 0.125 0.000 0.983 74 K CA -0.341 56.026 56.287 0.134 0.000 0.893 74 K CB 1.481 34.162 32.500 0.302 0.000 1.066 74 K HN 0.728 nan 8.250 nan 0.000 0.450 75 A N 1.601 124.501 122.820 0.134 0.000 2.343 75 A HA 0.660 4.980 4.320 -0.000 0.000 0.308 75 A C -1.166 176.505 177.584 0.145 0.000 1.092 75 A CA -0.577 51.528 52.037 0.113 0.000 0.751 75 A CB 0.961 19.984 19.000 0.039 0.000 1.203 75 A HN 0.997 nan 8.150 nan 0.000 0.452 76 L N 3.563 124.903 121.223 0.194 0.000 2.265 76 L HA 0.679 5.019 4.340 -0.000 0.000 0.289 76 L C 0.400 177.291 176.870 0.035 0.000 1.033 76 L CA 0.446 55.355 54.840 0.115 0.000 0.814 76 L CB 1.052 43.208 42.059 0.163 0.000 1.203 76 L HN 0.794 nan 8.230 nan 0.000 0.423 77 T N 2.418 116.974 114.554 0.003 0.000 2.912 77 T HA 0.849 5.199 4.350 -0.000 0.000 0.288 77 T C -0.446 174.236 174.700 -0.030 0.000 1.030 77 T CA -0.908 61.174 62.100 -0.030 0.000 1.020 77 T CB 1.953 70.805 68.868 -0.027 0.000 1.056 77 T HN 0.700 nan 8.240 nan 0.000 0.480 78 R N 1.047 121.520 120.500 -0.045 0.000 2.536 78 R HA 0.542 4.882 4.340 -0.000 0.000 0.269 78 R C -1.981 174.301 176.300 -0.031 0.000 1.113 78 R CA -0.632 55.450 56.100 -0.030 0.000 0.948 78 R CB 1.767 32.054 30.300 -0.023 0.000 1.237 78 R HN 0.633 nan 8.270 nan 0.000 0.441 79 V N 6.453 126.357 119.914 -0.018 0.000 2.405 79 V HA 0.398 4.518 4.120 -0.000 0.000 0.264 79 V C -0.366 175.725 176.094 -0.006 0.000 1.048 79 V CA -0.031 62.261 62.300 -0.013 0.000 0.966 79 V CB 0.182 32.000 31.823 -0.008 0.000 1.015 79 V HN 0.639 nan 8.190 nan 0.000 0.477 80 L N 2.522 123.743 121.223 -0.004 0.000 2.600 80 L HA 0.799 5.139 4.340 -0.000 0.000 0.257 80 L C -1.042 175.835 176.870 0.011 0.000 1.048 80 L CA -0.754 54.090 54.840 0.007 0.000 0.869 80 L CB 1.936 44.004 42.059 0.015 0.000 1.482 80 L HN 0.303 nan 8.230 nan 0.000 0.408 81 D N 0.224 120.634 120.400 0.016 0.000 2.233 81 D HA 0.354 4.994 4.640 -0.000 0.000 0.240 81 D C 1.062 177.378 176.300 0.027 0.000 1.074 81 D CA -0.119 53.893 54.000 0.020 0.000 0.838 81 D CB 2.270 43.082 40.800 0.019 0.000 1.124 81 D HN 0.710 nan 8.370 nan 0.000 0.475 82 V N 2.797 122.730 119.914 0.032 0.000 3.026 82 V HA -0.070 4.050 4.120 -0.000 0.000 0.265 82 V C 1.637 177.748 176.094 0.028 0.000 1.121 82 V CA 1.069 63.391 62.300 0.036 0.000 1.142 82 V CB -0.662 31.188 31.823 0.045 0.000 0.730 82 V HN 0.422 nan 8.190 nan 0.000 0.503 83 R N 0.660 121.179 120.500 0.032 0.000 2.310 83 R HA 0.142 4.482 4.340 -0.000 0.000 0.202 83 R C 0.519 176.838 176.300 0.032 0.000 0.933 83 R CA 0.505 56.630 56.100 0.041 0.000 1.054 83 R CB -0.046 30.281 30.300 0.045 0.000 0.985 83 R HN 0.508 nan 8.270 nan 0.000 0.489 84 D N 0.536 120.947 120.400 0.019 0.000 2.467 84 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 84 D C -0.013 176.285 176.300 -0.003 0.000 1.103 84 D CA -0.212 53.796 54.000 0.013 0.000 0.886 84 D CB 1.047 41.856 40.800 0.015 0.000 1.025 84 D HN -0.101 nan 8.370 nan 0.000 0.514 85 D N 2.479 122.870 120.400 -0.016 0.000 2.123 85 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 85 D C 1.891 178.167 176.300 -0.040 0.000 0.992 85 D CA 1.659 55.629 54.000 -0.050 0.000 0.833 85 D CB 0.401 41.166 40.800 -0.058 0.000 0.954 85 D HN 0.480 nan 8.370 nan 0.000 0.455 86 A N 0.345 123.153 122.820 -0.020 0.000 1.902 86 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 86 A C 2.289 179.870 177.584 -0.006 0.000 1.181 86 A CA 2.068 54.096 52.037 -0.014 0.000 0.623 86 A CB -0.967 18.030 19.000 -0.006 0.000 0.818 86 A HN 0.298 nan 8.150 nan 0.000 0.443 87 A N -0.311 122.510 122.820 0.003 0.000 1.902 87 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 87 A C 2.186 179.789 177.584 0.032 0.000 1.181 87 A CA 1.439 53.485 52.037 0.015 0.000 0.623 87 A CB -0.598 18.413 19.000 0.017 0.000 0.818 87 A HN 0.465 nan 8.150 nan 0.000 0.443 88 L N -0.869 120.371 121.223 0.027 0.000 1.989 88 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 88 L C 3.378 180.258 176.870 0.017 0.000 1.071 88 L CA 1.811 56.681 54.840 0.049 0.000 0.749 88 L CB -0.731 41.328 42.059 -0.000 0.000 0.890 88 L HN 0.541 nan 8.230 nan 0.000 0.431 89 R N 0.291 120.773 120.500 -0.030 0.000 2.091 89 R HA -0.240 4.100 4.340 -0.000 0.000 0.238 89 R C 1.985 178.278 176.300 -0.013 0.000 1.136 89 R CA 2.006 58.078 56.100 -0.046 0.000 0.959 89 R CB -1.419 28.849 30.300 -0.054 0.000 0.856 89 R HN 0.587 nan 8.270 nan 0.000 0.437 90 E N -0.302 119.901 120.200 0.005 0.000 2.106 90 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 90 E C 2.062 178.686 176.600 0.039 0.000 0.984 90 E CA 1.197 57.605 56.400 0.014 0.000 0.806 90 E CB -0.072 29.634 29.700 0.010 0.000 0.750 90 E HN 0.406 nan 8.360 nan 0.000 0.458 91 L N 0.268 121.537 121.223 0.076 0.000 2.109 91 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 91 L C 2.166 179.154 176.870 0.197 0.000 1.086 91 L CA 1.111 56.031 54.840 0.133 0.000 0.760 91 L CB -0.258 41.904 42.059 0.171 0.000 0.910 91 L HN 0.007 nan 8.230 nan 0.000 0.437 92 V N 0.092 120.101 119.914 0.158 0.000 2.295 92 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 92 V C 2.795 178.918 176.094 0.049 0.000 1.049 92 V CA 1.659 64.004 62.300 0.073 0.000 1.024 92 V CB -1.294 30.455 31.823 -0.124 0.000 0.648 92 V HN 0.599 nan 8.190 nan 0.000 0.447 93 A N -0.067 122.765 122.820 0.020 0.000 1.877 93 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 93 A C 1.988 179.580 177.584 0.013 0.000 1.186 93 A CA 2.118 54.159 52.037 0.006 0.000 0.620 93 A CB -0.659 18.337 19.000 -0.007 0.000 0.822 93 A HN 0.548 nan 8.150 nan 0.000 0.443 94 D N -0.357 120.056 120.400 0.022 0.000 2.117 94 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 94 D C 2.077 178.375 176.300 -0.003 0.000 0.987 94 D CA 1.434 55.434 54.000 -0.001 0.000 0.829 94 D CB -0.769 40.033 40.800 0.002 0.000 0.961 94 D HN 0.438 nan 8.370 nan 0.000 0.460 95 G N 0.546 109.392 108.800 0.078 0.000 2.422 95 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 95 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 95 G C 1.529 176.515 174.900 0.143 0.000 1.146 95 G CA 0.541 45.739 45.100 0.163 0.000 0.769 95 G HN 0.119 nan 8.290 nan 0.000 0.547 96 M N 0.790 120.442 119.600 0.087 0.000 2.200 96 M HA 0.087 4.567 4.480 -0.000 0.000 0.265 96 M C 2.822 179.132 176.300 0.017 0.000 1.066 96 M CA 1.465 56.802 55.300 0.063 0.000 1.127 96 M CB -1.361 31.256 32.600 0.029 0.000 1.379 96 M HN 0.480 nan 8.290 nan 0.000 0.420 97 E N 0.352 120.540 120.200 -0.020 0.000 2.110 97 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 97 E C 1.861 178.394 176.600 -0.112 0.000 0.988 97 E CA 1.759 58.127 56.400 -0.053 0.000 0.804 97 E CB -0.810 28.857 29.700 -0.054 0.000 0.745 97 E HN 0.722 nan 8.360 nan 0.000 0.458 98 Q N -2.219 117.453 119.800 -0.213 0.000 2.096 98 Q HA 0.017 4.357 4.340 -0.000 0.000 0.197 98 Q C 1.368 177.081 176.000 -0.477 0.000 0.964 98 Q CA 1.557 57.080 55.803 -0.468 0.000 0.838 98 Q CB 0.033 28.273 28.738 -0.829 0.000 0.906 98 Q HN 0.584 nan 8.270 nan 0.000 0.444 99 F N -1.921 118.036 119.950 0.012 0.000 2.727 99 F HA 0.372 4.899 4.527 -0.000 0.000 0.302 99 F C 1.378 177.183 175.800 0.008 0.000 1.107 99 F CA 0.446 58.453 58.000 0.012 0.000 1.277 99 F CB 0.720 39.732 39.000 0.019 0.000 1.079 99 F HN 0.169 nan 8.300 nan 0.000 0.594 100 G N 1.686 110.578 108.800 0.152 0.000 2.166 100 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 100 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 100 G C 0.333 175.281 174.900 0.081 0.000 0.986 100 G CA 0.645 45.798 45.100 0.088 0.000 0.683 100 G HN 0.597 nan 8.290 nan 0.000 0.527 101 R N -2.483 118.080 120.500 0.105 0.000 2.741 101 R HA 0.764 5.104 4.340 -0.000 0.000 0.276 101 R C -2.123 174.212 176.300 0.059 0.000 1.028 101 R CA -1.201 54.934 56.100 0.060 0.000 0.865 101 R CB 0.930 31.255 30.300 0.042 0.000 1.268 101 R HN 0.881 nan 8.270 nan 0.000 0.475 102 L N 1.565 122.801 121.223 0.020 0.000 2.676 102 L HA 0.416 4.756 4.340 -0.000 0.000 0.262 102 L C -1.163 175.698 176.870 -0.015 0.000 0.965 102 L CA -0.050 54.796 54.840 0.010 0.000 0.920 102 L CB 2.067 44.123 42.059 -0.005 0.000 1.260 102 L HN 0.860 nan 8.230 nan 0.000 0.422 103 D N 2.862 123.252 120.400 -0.017 0.000 2.431 103 D HA 0.227 4.867 4.640 -0.000 0.000 0.227 103 D C -0.104 176.178 176.300 -0.031 0.000 1.030 103 D CA 0.773 54.757 54.000 -0.027 0.000 0.897 103 D CB 1.374 42.155 40.800 -0.033 0.000 1.058 103 D HN 0.251 nan 8.370 nan 0.000 0.500 104 V N 1.538 121.441 119.914 -0.018 0.000 2.709 104 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 104 V C -0.351 175.756 176.094 0.021 0.000 1.062 104 V CA -0.799 61.491 62.300 -0.016 0.000 0.901 104 V CB 2.975 34.784 31.823 -0.024 0.000 1.003 104 V HN -0.230 nan 8.190 nan 0.000 0.425 105 V N 4.379 124.300 119.914 0.011 0.000 2.588 105 V HA 0.514 4.634 4.120 -0.000 0.000 0.304 105 V C -0.589 175.528 176.094 0.038 0.000 1.042 105 V CA -0.584 61.752 62.300 0.059 0.000 0.877 105 V CB 2.238 34.059 31.823 -0.003 0.000 0.996 105 V HN 0.609 nan 8.190 nan 0.000 0.425 106 V N 4.209 124.169 119.914 0.076 0.000 2.304 106 V HA 0.554 4.674 4.120 -0.000 0.000 0.278 106 V C 0.531 176.669 176.094 0.073 0.000 1.018 106 V CA -0.570 61.749 62.300 0.031 0.000 0.814 106 V CB 1.448 33.269 31.823 -0.004 0.000 1.021 106 V HN 0.951 nan 8.190 nan 0.000 0.440 107 A N 3.589 126.437 122.820 0.047 0.000 2.666 107 A HA 0.390 4.710 4.320 -0.000 0.000 0.312 107 A C 0.835 178.443 177.584 0.040 0.000 1.471 107 A CA -0.080 51.991 52.037 0.056 0.000 1.134 107 A CB -0.423 18.597 19.000 0.032 0.000 1.129 107 A HN 0.877 nan 8.150 nan 0.000 0.539 108 N N 2.163 120.900 118.700 0.061 0.000 2.397 108 N HA 0.192 4.932 4.740 -0.000 0.000 0.190 108 N C 0.790 176.332 175.510 0.053 0.000 1.099 108 N CA 0.627 53.718 53.050 0.069 0.000 0.876 108 N CB 0.149 38.714 38.487 0.131 0.000 1.143 108 N HN 0.609 nan 8.380 nan 0.000 0.468 109 A N -0.005 122.843 122.820 0.047 0.000 2.565 109 A HA 0.493 4.813 4.320 -0.000 0.000 0.237 109 A C 0.584 178.193 177.584 0.042 0.000 1.053 109 A CA 0.793 52.855 52.037 0.042 0.000 0.755 109 A CB -0.532 18.492 19.000 0.039 0.000 0.980 109 A HN 0.451 nan 8.150 nan 0.000 0.506 110 G N -0.250 108.585 108.800 0.059 0.000 2.667 110 G HA2 0.674 4.634 3.960 -0.000 0.000 0.294 110 G HA3 0.674 4.634 3.960 -0.000 0.000 0.294 110 G C -0.957 174.018 174.900 0.125 0.000 1.467 110 G CA 0.162 45.308 45.100 0.076 0.000 0.852 110 G HN 2.067 nan 8.290 nan 0.000 0.521 111 V N -1.528 118.475 119.914 0.148 0.000 3.078 111 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 111 V C -1.290 174.915 176.094 0.186 0.000 1.138 111 V CA -1.234 61.180 62.300 0.190 0.000 1.007 111 V CB 1.812 33.694 31.823 0.099 0.000 1.045 111 V HN 1.362 nan 8.190 nan 0.000 0.432 112 L N 2.562 123.872 121.223 0.146 0.000 2.431 112 L HA 0.986 5.326 4.340 -0.000 0.000 0.266 112 L C -0.233 176.591 176.870 -0.077 0.000 0.978 112 L CA 0.460 55.209 54.840 -0.150 0.000 0.822 112 L CB 2.113 43.944 42.059 -0.380 0.000 1.310 112 L HN 1.368 nan 8.230 nan 0.000 0.409 113 S N 1.596 117.153 115.700 -0.239 0.000 2.671 113 S HA 0.803 5.273 4.470 -0.000 0.000 0.277 113 S C -1.822 172.689 174.600 -0.148 0.000 1.165 113 S CA -0.767 57.420 58.200 -0.022 0.000 0.822 113 S CB 1.048 64.340 63.200 0.153 0.000 1.150 113 S HN 0.567 nan 8.310 nan 0.000 0.479 114 W N -0.440 120.958 121.300 0.164 0.000 2.883 114 W HA 0.748 5.408 4.660 -0.000 0.000 0.335 114 W C 0.201 176.760 176.519 0.068 0.000 1.083 114 W CA -0.017 57.408 57.345 0.133 0.000 1.233 114 W CB 2.456 31.939 29.460 0.038 0.000 1.412 114 W HN 1.254 nan 8.180 nan 0.000 0.490 115 G N 1.880 110.839 108.800 0.265 0.000 2.429 115 G HA2 0.347 4.307 3.960 -0.000 0.000 0.300 115 G HA3 0.347 4.307 3.960 -0.000 0.000 0.300 115 G C -1.401 173.500 174.900 0.001 0.000 1.598 115 G CA -1.402 43.749 45.100 0.085 0.000 0.863 115 G HN 0.378 nan 8.290 nan 0.000 0.614 116 R N 0.640 121.061 120.500 -0.132 0.000 2.734 116 R HA 0.265 4.605 4.340 -0.000 0.000 0.266 116 R C 1.636 177.743 176.300 -0.321 0.000 1.044 116 R CA -0.355 55.555 56.100 -0.316 0.000 1.128 116 R CB 1.050 30.872 30.300 -0.797 0.000 1.010 116 R HN 0.288 nan 8.270 nan 0.000 0.461 117 V N 1.445 121.291 119.914 -0.112 0.000 2.278 117 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 117 V C 1.740 177.894 176.094 0.100 0.000 1.062 117 V CA 2.310 64.665 62.300 0.092 0.000 1.038 117 V CB -0.513 31.468 31.823 0.263 0.000 0.646 117 V HN 0.982 nan 8.190 nan 0.000 0.447 118 W N 0.286 121.592 121.300 0.011 0.000 3.180 118 W HA 0.219 4.879 4.660 0.000 0.000 0.254 118 W C 1.479 178.001 176.519 0.004 0.000 1.318 118 W CA 0.236 57.577 57.345 -0.006 0.000 1.608 118 W CB -0.345 29.115 29.460 -0.001 0.000 1.124 118 W HN 0.209 nan 8.180 nan 0.000 0.694 119 E N 0.856 120.838 120.200 -0.362 0.000 2.511 119 E HA 0.145 4.495 4.350 -0.000 0.000 0.209 119 E C 0.591 177.112 176.600 -0.133 0.000 0.986 119 E CA -0.321 55.920 56.400 -0.264 0.000 0.974 119 E CB 0.212 29.677 29.700 -0.392 0.000 1.030 119 E HN 0.188 nan 8.360 nan 0.000 0.490 120 L N 2.582 123.732 121.223 -0.121 0.000 2.490 120 L HA 0.031 4.371 4.340 -0.000 0.000 0.274 120 L C 0.959 177.815 176.870 -0.024 0.000 1.201 120 L CA 0.029 54.816 54.840 -0.087 0.000 0.869 120 L CB 0.201 42.197 42.059 -0.104 0.000 1.123 120 L HN 0.106 nan 8.230 nan 0.000 0.484 121 T N -2.183 112.374 114.554 0.004 0.000 2.849 121 T HA 0.106 4.456 4.350 -0.000 0.000 0.284 121 T C 0.778 175.527 174.700 0.082 0.000 1.004 121 T CA -0.899 61.221 62.100 0.033 0.000 1.021 121 T CB 1.152 70.041 68.868 0.035 0.000 1.013 121 T HN 0.506 nan 8.240 nan 0.000 0.527 122 D N 0.332 120.776 120.400 0.072 0.000 2.133 122 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 122 D C 1.855 178.250 176.300 0.159 0.000 0.997 122 D CA 1.623 55.691 54.000 0.113 0.000 0.840 122 D CB -0.245 40.597 40.800 0.071 0.000 0.947 122 D HN 0.858 nan 8.370 nan 0.000 0.452 123 E N 0.858 121.124 120.200 0.109 0.000 2.051 123 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 123 E C 2.018 178.692 176.600 0.123 0.000 0.991 123 E CA 1.269 57.729 56.400 0.099 0.000 0.799 123 E CB -0.134 29.604 29.700 0.062 0.000 0.748 123 E HN 0.291 nan 8.360 nan 0.000 0.449 124 Q N -0.589 119.289 119.800 0.129 0.000 2.061 124 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 124 Q C 1.977 178.141 176.000 0.273 0.000 0.984 124 Q CA 1.685 57.585 55.803 0.162 0.000 0.846 124 Q CB -0.539 28.242 28.738 0.073 0.000 0.902 124 Q HN 0.521 nan 8.270 nan 0.000 0.421 125 W N 1.854 123.203 121.300 0.082 0.000 2.354 125 W HA -0.215 4.445 4.660 0.000 0.000 0.315 125 W C 1.071 177.657 176.519 0.112 0.000 1.206 125 W CA 1.695 59.111 57.345 0.117 0.000 1.290 125 W CB -0.228 29.259 29.460 0.045 0.000 1.152 125 W HN 0.199 nan 8.180 nan 0.000 0.489 126 D N -0.110 120.444 120.400 0.257 0.000 2.144 126 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 126 D C 2.281 178.594 176.300 0.023 0.000 0.984 126 D CA 2.804 56.889 54.000 0.142 0.000 0.834 126 D CB -0.669 40.235 40.800 0.174 0.000 0.955 126 D HN 0.285 nan 8.370 nan 0.000 0.465 127 T N -1.345 113.232 114.554 0.038 0.000 2.737 127 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 127 T C 2.247 176.927 174.700 -0.033 0.000 1.038 127 T CA 0.961 63.069 62.100 0.014 0.000 1.144 127 T CB -0.768 68.117 68.868 0.029 0.000 0.866 127 T HN -0.039 nan 8.240 nan 0.000 0.434 128 V N 1.836 121.712 119.914 -0.063 0.000 2.307 128 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 128 V C 2.807 178.766 176.094 -0.225 0.000 1.045 128 V CA 1.254 63.468 62.300 -0.143 0.000 1.024 128 V CB -0.646 31.032 31.823 -0.242 0.000 0.651 128 V HN 0.418 nan 8.190 nan 0.000 0.449 129 I N 1.092 121.445 120.570 -0.362 0.000 2.179 129 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 129 I C 2.648 178.672 176.117 -0.154 0.000 1.088 129 I CA 2.105 63.194 61.300 -0.352 0.000 1.357 129 I CB -1.998 35.689 38.000 -0.523 0.000 1.051 129 I HN 0.388 nan 8.210 nan 0.000 0.409 130 G N 0.578 109.322 108.800 -0.094 0.000 2.421 130 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 130 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 130 G C 1.845 176.748 174.900 0.003 0.000 1.171 130 G CA 1.017 46.109 45.100 -0.013 0.000 0.775 130 G HN 0.277 nan 8.290 nan 0.000 0.543 131 V N 1.330 121.236 119.914 -0.013 0.000 2.283 131 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 131 V C 2.619 178.710 176.094 -0.006 0.000 1.039 131 V CA 1.893 64.195 62.300 0.004 0.000 1.016 131 V CB -0.484 31.343 31.823 0.007 0.000 0.650 131 V HN 0.268 nan 8.190 nan 0.000 0.449 132 N N -0.160 118.512 118.700 -0.047 0.000 2.171 132 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 132 N C 1.487 176.964 175.510 -0.056 0.000 1.021 132 N CA 1.138 54.145 53.050 -0.072 0.000 0.854 132 N CB -0.276 38.117 38.487 -0.158 0.000 0.994 132 N HN 0.347 nan 8.380 nan 0.000 0.426 133 L N 0.304 121.491 121.223 -0.059 0.000 2.187 133 L HA 0.154 4.494 4.340 -0.000 0.000 0.197 133 L C 1.894 178.804 176.870 0.067 0.000 1.090 133 L CA 1.581 56.407 54.840 -0.024 0.000 0.781 133 L CB -1.146 40.871 42.059 -0.071 0.000 0.956 133 L HN 0.007 nan 8.230 nan 0.000 0.463 134 T N -0.222 114.377 114.554 0.074 0.000 2.746 134 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 134 T C 1.680 176.527 174.700 0.245 0.000 1.039 134 T CA 1.296 63.518 62.100 0.203 0.000 1.142 134 T CB -0.960 68.003 68.868 0.158 0.000 0.866 134 T HN 0.557 nan 8.240 nan 0.000 0.444 135 G N 1.153 110.027 108.800 0.122 0.000 2.418 135 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 135 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 135 G C 1.726 176.666 174.900 0.066 0.000 1.158 135 G CA 1.452 46.600 45.100 0.080 0.000 0.771 135 G HN 0.450 nan 8.290 nan 0.000 0.545 136 T N -0.096 114.503 114.554 0.074 0.000 2.746 136 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 136 T C 1.827 176.580 174.700 0.089 0.000 1.039 136 T CA 1.414 63.552 62.100 0.063 0.000 1.142 136 T CB -0.282 68.614 68.868 0.047 0.000 0.866 136 T HN 0.567 nan 8.240 nan 0.000 0.444 137 W N 2.500 123.786 121.300 -0.024 0.000 2.335 137 W HA -0.106 4.554 4.660 0.000 0.000 0.311 137 W C 2.247 178.751 176.519 -0.025 0.000 1.213 137 W CA 0.888 58.218 57.345 -0.024 0.000 1.274 137 W CB -0.317 29.131 29.460 -0.020 0.000 1.148 137 W HN 0.049 nan 8.180 nan 0.000 0.498 138 R N -0.429 119.876 120.500 -0.324 0.000 2.096 138 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 138 R C 2.163 178.238 176.300 -0.375 0.000 1.127 138 R CA 2.131 57.891 56.100 -0.567 0.000 0.968 138 R CB -1.050 29.093 30.300 -0.263 0.000 0.861 138 R HN 0.173 nan 8.270 nan 0.000 0.440 139 T N 1.799 116.240 114.554 -0.188 0.000 2.684 139 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 139 T C 1.921 176.491 174.700 -0.216 0.000 1.036 139 T CA 1.234 63.254 62.100 -0.134 0.000 1.148 139 T CB -0.189 68.677 68.868 -0.004 0.000 0.863 139 T HN 0.131 nan 8.240 nan 0.000 0.436 140 L N 0.373 121.480 121.223 -0.194 0.000 2.056 140 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 140 L C 2.835 179.549 176.870 -0.260 0.000 1.078 140 L CA 1.322 56.050 54.840 -0.185 0.000 0.749 140 L CB -0.526 41.481 42.059 -0.087 0.000 0.901 140 L HN 0.135 nan 8.230 nan 0.000 0.433 141 R N 0.471 120.730 120.500 -0.401 0.000 2.105 141 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 141 R C 2.244 178.353 176.300 -0.318 0.000 1.135 141 R CA 1.480 57.338 56.100 -0.402 0.000 0.967 141 R CB -0.200 29.698 30.300 -0.669 0.000 0.861 141 R HN 0.360 nan 8.270 nan 0.000 0.442 142 A N -0.387 122.234 122.820 -0.331 0.000 2.014 142 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 142 A C 2.023 179.423 177.584 -0.306 0.000 1.163 142 A CA 1.631 53.499 52.037 -0.282 0.000 0.652 142 A CB -0.358 18.490 19.000 -0.254 0.000 0.808 142 A HN 0.615 nan 8.150 nan 0.000 0.449 143 T N -4.030 110.311 114.554 -0.354 0.000 3.039 143 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 143 T C 1.665 176.208 174.700 -0.261 0.000 1.052 143 T CA 0.880 62.745 62.100 -0.391 0.000 1.125 143 T CB -0.400 68.159 68.868 -0.513 0.000 0.908 143 T HN -0.016 nan 8.240 nan 0.000 0.473 144 V N 3.072 122.851 119.914 -0.225 0.000 2.287 144 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 144 V C -0.235 175.739 176.094 -0.200 0.000 1.053 144 V CA 1.945 64.129 62.300 -0.193 0.000 1.027 144 V CB -1.393 30.326 31.823 -0.173 0.000 0.646 144 V HN 0.363 nan 8.190 nan 0.000 0.447 145 P HA -0.168 nan 4.420 nan 0.000 0.216 145 P C 1.669 178.884 177.300 -0.142 0.000 1.150 145 P CA 2.022 65.020 63.100 -0.170 0.000 0.837 145 P CB -0.144 31.471 31.700 -0.141 0.000 0.786 146 A N -1.039 121.699 122.820 -0.137 0.000 1.898 146 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 146 A C 2.268 179.798 177.584 -0.091 0.000 1.181 146 A CA 1.763 53.737 52.037 -0.104 0.000 0.620 146 A CB -1.448 17.487 19.000 -0.108 0.000 0.819 146 A HN 0.133 nan 8.150 nan 0.000 0.442 147 M N -0.441 119.092 119.600 -0.113 0.000 2.117 147 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 147 M C 1.917 178.167 176.300 -0.083 0.000 1.065 147 M CA 1.746 56.992 55.300 -0.090 0.000 1.114 147 M CB -0.324 32.215 32.600 -0.100 0.000 1.361 147 M HN 0.441 nan 8.290 nan 0.000 0.408 148 I N 0.620 121.110 120.570 -0.133 0.000 2.142 148 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 148 I C 2.910 178.991 176.117 -0.060 0.000 1.078 148 I CA 1.935 63.151 61.300 -0.140 0.000 1.343 148 I CB -1.202 36.604 38.000 -0.323 0.000 1.046 148 I HN 0.476 nan 8.210 nan 0.000 0.405 149 E N 1.244 121.404 120.200 -0.067 0.000 2.085 149 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 149 E C 2.297 178.887 176.600 -0.016 0.000 0.994 149 E CA 1.573 57.952 56.400 -0.035 0.000 0.801 149 E CB -0.975 28.700 29.700 -0.042 0.000 0.743 149 E HN 0.618 nan 8.360 nan 0.000 0.453 150 A N -0.694 122.114 122.820 -0.020 0.000 2.019 150 A HA 0.307 4.627 4.320 -0.000 0.000 0.219 150 A C 2.658 180.243 177.584 0.002 0.000 1.164 150 A CA 1.886 53.919 52.037 -0.006 0.000 0.644 150 A CB -0.710 18.287 19.000 -0.006 0.000 0.805 150 A HN 1.723 nan 8.150 nan 0.000 0.449 151 G N -1.183 107.620 108.800 0.005 0.000 2.148 151 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 151 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 151 G C 0.425 175.335 174.900 0.016 0.000 0.981 151 G CA 0.539 45.651 45.100 0.020 0.000 0.670 151 G HN 0.538 nan 8.290 nan 0.000 0.528 152 N N 1.051 119.756 118.700 0.008 0.000 2.270 152 N HA 0.372 5.112 4.740 -0.000 0.000 0.198 152 N C 1.538 177.048 175.510 0.000 0.000 1.117 152 N CA 1.317 54.369 53.050 0.003 0.000 0.845 152 N CB 0.441 38.926 38.487 -0.003 0.000 0.980 152 N HN 1.520 nan 8.380 nan 0.000 0.486 153 G N -0.029 108.777 108.800 0.009 0.000 2.645 153 G HA2 0.084 4.044 3.960 -0.000 0.000 0.239 153 G HA3 0.084 4.044 3.960 -0.000 0.000 0.239 153 G C -0.062 174.832 174.900 -0.011 0.000 1.331 153 G CA -0.394 44.712 45.100 0.008 0.000 0.890 153 G HN 0.675 nan 8.290 nan 0.000 0.572 154 G N -2.449 106.339 108.800 -0.021 0.000 2.313 154 G HA2 0.702 4.662 3.960 -0.000 0.000 0.296 154 G HA3 0.702 4.662 3.960 -0.000 0.000 0.296 154 G C -0.818 174.054 174.900 -0.046 0.000 1.356 154 G CA 0.830 45.908 45.100 -0.035 0.000 0.833 154 G HN 2.162 nan 8.290 nan 0.000 0.552 155 S N -0.733 114.934 115.700 -0.055 0.000 2.619 155 S HA 0.735 5.205 4.470 -0.000 0.000 0.280 155 S C -0.834 173.732 174.600 -0.057 0.000 1.150 155 S CA -0.657 57.503 58.200 -0.067 0.000 0.978 155 S CB 0.700 63.844 63.200 -0.094 0.000 1.041 155 S HN 0.637 nan 8.310 nan 0.000 0.485 156 I N 4.271 124.810 120.570 -0.052 0.000 2.433 156 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 156 I C -0.847 175.243 176.117 -0.045 0.000 1.001 156 I CA -0.989 60.285 61.300 -0.044 0.000 1.119 156 I CB 2.111 40.088 38.000 -0.040 0.000 1.289 156 I HN 0.310 nan 8.210 nan 0.000 0.438 157 V N 7.031 126.917 119.914 -0.047 0.000 2.378 157 V HA 0.347 4.467 4.120 -0.000 0.000 0.288 157 V C -0.093 175.970 176.094 -0.051 0.000 1.016 157 V CA -0.690 61.574 62.300 -0.059 0.000 0.840 157 V CB 1.933 33.700 31.823 -0.093 0.000 0.994 157 V HN 0.386 nan 8.190 nan 0.000 0.431 158 V N 5.800 125.682 119.914 -0.053 0.000 2.394 158 V HA 0.326 4.446 4.120 -0.000 0.000 0.282 158 V C 0.085 176.118 176.094 -0.100 0.000 1.031 158 V CA -0.571 61.695 62.300 -0.056 0.000 0.881 158 V CB 1.945 33.742 31.823 -0.044 0.000 0.982 158 V HN 0.627 nan 8.190 nan 0.000 0.451 159 V N 5.117 124.983 119.914 -0.081 0.000 2.356 159 V HA 0.213 4.333 4.120 -0.000 0.000 0.258 159 V C 0.799 176.805 176.094 -0.147 0.000 1.065 159 V CA 0.517 62.759 62.300 -0.098 0.000 0.935 159 V CB 0.601 32.417 31.823 -0.012 0.000 1.061 159 V HN 0.993 nan 8.190 nan 0.000 0.484 160 S N 3.793 119.319 115.700 -0.289 0.000 2.646 160 S HA 0.607 5.077 4.470 -0.000 0.000 0.192 160 S C 0.449 174.940 174.600 -0.182 0.000 1.218 160 S CA 0.450 58.474 58.200 -0.293 0.000 1.545 160 S CB 1.175 64.104 63.200 -0.452 0.000 0.737 160 S HN 0.805 nan 8.310 nan 0.000 0.467 161 S N -1.405 114.250 115.700 -0.076 0.000 2.595 161 S HA 0.344 4.814 4.470 -0.000 0.000 0.270 161 S C 0.730 175.485 174.600 0.259 0.000 1.145 161 S CA 0.261 58.533 58.200 0.120 0.000 0.825 161 S CB 0.667 63.962 63.200 0.159 0.000 1.107 161 S HN 0.887 nan 8.310 nan 0.000 0.461 162 S N 1.871 117.730 115.700 0.267 0.000 2.400 162 S HA -0.076 4.394 4.470 -0.000 0.000 0.232 162 S C 1.897 176.580 174.600 0.138 0.000 1.025 162 S CA 1.351 59.659 58.200 0.179 0.000 0.993 162 S CB -0.939 62.326 63.200 0.110 0.000 0.808 162 S HN 1.328 nan 8.310 nan 0.000 0.478 163 A N 1.273 124.222 122.820 0.215 0.000 2.216 163 A HA 0.354 4.674 4.320 -0.000 0.000 0.214 163 A C 2.076 179.773 177.584 0.189 0.000 1.160 163 A CA 0.955 53.125 52.037 0.221 0.000 0.725 163 A CB -1.163 18.037 19.000 0.333 0.000 0.784 163 A HN 0.655 nan 8.150 nan 0.000 0.472 164 G N -1.189 107.655 108.800 0.074 0.000 2.880 164 G HA2 0.241 4.201 3.960 -0.000 0.000 0.209 164 G HA3 0.241 4.201 3.960 -0.000 0.000 0.209 164 G C 1.164 175.717 174.900 -0.577 0.000 1.157 164 G CA 0.560 45.581 45.100 -0.132 0.000 0.779 164 G HN 0.444 nan 8.290 nan 0.000 0.539 165 L N -1.521 119.494 121.223 -0.347 0.000 2.624 165 L HA 0.395 4.735 4.340 -0.000 0.000 0.222 165 L C 0.854 177.636 176.870 -0.146 0.000 1.046 165 L CA 0.216 54.835 54.840 -0.370 0.000 0.872 165 L CB 0.585 42.452 42.059 -0.320 0.000 1.190 165 L HN -0.034 nan 8.230 nan 0.000 0.487 166 K N 1.517 121.915 120.400 -0.003 0.000 2.616 166 K HA 0.548 4.868 4.320 -0.000 0.000 0.241 166 K C -0.701 175.989 176.600 0.150 0.000 0.961 166 K CA -0.431 55.902 56.287 0.077 0.000 0.942 166 K CB 1.683 34.176 32.500 -0.012 0.000 1.153 166 K HN 0.007 nan 8.250 nan 0.000 0.452 167 A N 2.582 125.538 122.820 0.227 0.000 2.498 167 A HA 0.253 4.573 4.320 -0.000 0.000 0.239 167 A C 0.160 177.774 177.584 0.049 0.000 1.068 167 A CA 0.144 52.267 52.037 0.142 0.000 0.766 167 A CB 0.102 19.088 19.000 -0.023 0.000 1.003 167 A HN 0.771 nan 8.150 nan 0.000 0.497 168 T N 0.640 115.233 114.554 0.065 0.000 2.932 168 T HA 0.763 5.113 4.350 -0.000 0.000 0.289 168 T C -2.839 171.897 174.700 0.059 0.000 1.039 168 T CA -1.910 60.201 62.100 0.019 0.000 1.024 168 T CB 1.699 70.605 68.868 0.062 0.000 1.090 168 T HN 0.532 nan 8.240 nan 0.000 0.496 169 P HA 0.426 nan 4.420 nan 0.000 0.277 169 P C 0.948 178.314 177.300 0.110 0.000 1.240 169 P CA 0.338 63.283 63.100 -0.257 0.000 0.798 169 P CB 0.836 31.869 31.700 -1.112 0.000 0.979 170 G N 2.188 111.084 108.800 0.160 0.000 2.199 170 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 170 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 170 G C 0.159 175.300 174.900 0.401 0.000 0.982 170 G CA 0.332 45.720 45.100 0.480 0.000 0.632 170 G HN 0.820 nan 8.290 nan 0.000 0.529 171 N N -0.106 118.729 118.700 0.224 0.000 2.636 171 N HA 0.424 5.164 4.740 -0.000 0.000 0.287 171 N C 1.236 176.905 175.510 0.265 0.000 1.817 171 N CA 0.671 53.806 53.050 0.142 0.000 0.842 171 N CB 0.159 38.379 38.487 -0.446 0.000 1.353 171 N HN 0.507 nan 8.380 nan 0.000 0.500 172 G N 0.940 109.915 108.800 0.292 0.000 2.432 172 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 172 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 172 G C 1.289 176.376 174.900 0.311 0.000 1.135 172 G CA 1.480 46.730 45.100 0.250 0.000 0.767 172 G HN 0.684 nan 8.290 nan 0.000 0.550 173 H N -0.902 118.240 119.070 0.120 0.000 2.357 173 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 173 H C 2.187 177.419 175.328 -0.161 0.000 1.082 173 H CA 1.222 57.202 56.048 -0.112 0.000 1.342 173 H CB -1.227 28.461 29.762 -0.125 0.000 1.389 173 H HN 0.421 nan 8.280 nan 0.000 0.511 174 Y N 2.209 122.194 120.300 -0.525 0.000 2.163 174 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 174 Y C 2.726 178.518 175.900 -0.180 0.000 1.136 174 Y CA 1.754 59.581 58.100 -0.456 0.000 1.147 174 Y CB -0.269 37.863 38.460 -0.546 0.000 0.987 174 Y HN 0.206 nan 8.280 nan 0.000 0.509 175 S N 0.524 116.265 115.700 0.069 0.000 2.365 175 S HA -0.308 4.162 4.470 -0.000 0.000 0.225 175 S C 2.244 176.860 174.600 0.026 0.000 1.039 175 S CA 1.390 59.641 58.200 0.085 0.000 1.033 175 S CB -0.958 62.305 63.200 0.105 0.000 0.887 175 S HN 0.657 nan 8.310 nan 0.000 0.447 176 A N 1.715 124.510 122.820 -0.043 0.000 1.902 176 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 176 A C 2.401 179.939 177.584 -0.075 0.000 1.181 176 A CA 2.143 54.147 52.037 -0.054 0.000 0.623 176 A CB -1.135 17.870 19.000 0.008 0.000 0.818 176 A HN 0.647 nan 8.150 nan 0.000 0.443 177 S N -0.235 115.349 115.700 -0.193 0.000 2.370 177 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 177 S C 1.840 176.333 174.600 -0.178 0.000 1.033 177 S CA 1.564 59.630 58.200 -0.223 0.000 1.011 177 S CB -0.284 62.725 63.200 -0.317 0.000 0.852 177 S HN 0.449 nan 8.310 nan 0.000 0.457 178 K N 0.535 120.803 120.400 -0.220 0.000 2.167 178 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 178 K C 2.002 178.593 176.600 -0.015 0.000 1.052 178 K CA 1.193 57.373 56.287 -0.178 0.000 0.956 178 K CB -0.697 31.623 32.500 -0.300 0.000 0.735 178 K HN 0.574 nan 8.250 nan 0.000 0.451 179 H N 0.052 119.083 119.070 -0.066 0.000 2.389 179 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 179 H C 2.073 177.393 175.328 -0.014 0.000 1.081 179 H CA 1.688 57.728 56.048 -0.014 0.000 1.345 179 H CB -0.442 29.315 29.762 -0.008 0.000 1.393 179 H HN 0.341 nan 8.280 nan 0.000 0.520 180 G N 0.375 109.230 108.800 0.091 0.000 2.469 180 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 180 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 180 G C 1.596 176.505 174.900 0.014 0.000 1.136 180 G CA 0.949 46.067 45.100 0.031 0.000 0.759 180 G HN 0.319 nan 8.290 nan 0.000 0.562 181 L N 0.297 121.516 121.223 -0.006 0.000 2.093 181 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 181 L C 3.160 180.036 176.870 0.011 0.000 1.085 181 L CA 1.397 56.230 54.840 -0.011 0.000 0.755 181 L CB -0.856 41.169 42.059 -0.056 0.000 0.904 181 L HN 0.169 nan 8.230 nan 0.000 0.435 182 T N 0.214 114.787 114.554 0.032 0.000 2.684 182 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 182 T C 2.042 176.764 174.700 0.036 0.000 1.036 182 T CA 1.515 63.651 62.100 0.061 0.000 1.148 182 T CB -0.224 68.664 68.868 0.033 0.000 0.863 182 T HN 0.462 nan 8.240 nan 0.000 0.436 183 A N 1.153 123.991 122.820 0.031 0.000 1.877 183 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 183 A C 2.350 179.950 177.584 0.027 0.000 1.186 183 A CA 1.146 53.199 52.037 0.027 0.000 0.620 183 A CB -0.906 18.111 19.000 0.027 0.000 0.822 183 A HN 0.456 nan 8.150 nan 0.000 0.443 184 L N -0.578 120.662 121.223 0.029 0.000 2.042 184 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 184 L C 2.834 179.728 176.870 0.040 0.000 1.076 184 L CA 1.967 56.832 54.840 0.042 0.000 0.749 184 L CB -0.968 41.126 42.059 0.058 0.000 0.893 184 L HN 0.400 nan 8.230 nan 0.000 0.432 185 T N -0.351 114.222 114.554 0.032 0.000 2.665 185 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 185 T C 1.656 176.373 174.700 0.028 0.000 1.035 185 T CA 1.714 63.830 62.100 0.027 0.000 1.151 185 T CB -0.216 68.671 68.868 0.031 0.000 0.862 185 T HN 0.322 nan 8.240 nan 0.000 0.438 186 N N 0.392 119.109 118.700 0.029 0.000 2.207 186 N HA -0.009 4.731 4.740 -0.000 0.000 0.182 186 N C 2.171 177.696 175.510 0.025 0.000 1.020 186 N CA 1.091 54.156 53.050 0.024 0.000 0.858 186 N CB -0.894 37.605 38.487 0.020 0.000 0.991 186 N HN 0.300 nan 8.380 nan 0.000 0.427 187 T N 1.849 116.419 114.554 0.027 0.000 2.635 187 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 187 T C 1.930 176.653 174.700 0.038 0.000 1.040 187 T CA 0.871 62.989 62.100 0.030 0.000 1.156 187 T CB -0.409 68.477 68.868 0.031 0.000 0.863 187 T HN 0.059 nan 8.240 nan 0.000 0.430 188 L N 1.020 122.267 121.223 0.041 0.000 2.131 188 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 188 L C 2.576 179.468 176.870 0.038 0.000 1.092 188 L CA 1.622 56.487 54.840 0.042 0.000 0.759 188 L CB -0.899 41.181 42.059 0.036 0.000 0.903 188 L HN 0.238 nan 8.230 nan 0.000 0.435 189 A N -0.377 122.461 122.820 0.029 0.000 1.902 189 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 189 A C 2.236 179.838 177.584 0.030 0.000 1.181 189 A CA 2.099 54.150 52.037 0.025 0.000 0.623 189 A CB -0.807 18.203 19.000 0.016 0.000 0.818 189 A HN 0.482 nan 8.150 nan 0.000 0.443 190 I N -0.523 120.065 120.570 0.030 0.000 2.252 190 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 190 I C 2.408 178.551 176.117 0.043 0.000 1.102 190 I CA 1.558 62.875 61.300 0.028 0.000 1.385 190 I CB -0.391 37.623 38.000 0.023 0.000 1.064 190 I HN 0.396 nan 8.210 nan 0.000 0.414 191 E N 0.521 120.758 120.200 0.061 0.000 2.208 191 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 191 E C 2.074 178.775 176.600 0.169 0.000 0.988 191 E CA 0.883 57.341 56.400 0.097 0.000 0.828 191 E CB 0.086 29.841 29.700 0.092 0.000 0.763 191 E HN 0.492 nan 8.360 nan 0.000 0.478 192 L N -0.077 121.234 121.223 0.146 0.000 2.529 192 L HA 0.147 4.487 4.340 -0.000 0.000 0.223 192 L C 2.300 179.276 176.870 0.176 0.000 1.113 192 L CA 0.068 55.045 54.840 0.229 0.000 0.861 192 L CB -0.126 42.003 42.059 0.115 0.000 1.012 192 L HN 0.187 nan 8.230 nan 0.000 0.461 193 G N 1.520 110.366 108.800 0.076 0.000 2.556 193 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 193 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 193 G C 1.341 176.228 174.900 -0.021 0.000 1.156 193 G CA 1.237 46.350 45.100 0.021 0.000 0.766 193 G HN 0.660 nan 8.290 nan 0.000 0.583 194 E N -0.686 119.457 120.200 -0.096 0.000 2.338 194 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 194 E C 1.497 177.893 176.600 -0.340 0.000 1.007 194 E CA 0.725 56.974 56.400 -0.252 0.000 0.849 194 E CB -0.339 29.137 29.700 -0.374 0.000 0.774 194 E HN 0.626 nan 8.360 nan 0.000 0.506 195 Y N 0.466 120.756 120.300 -0.016 0.000 2.457 195 Y HA 0.316 4.866 4.550 -0.000 0.000 0.263 195 Y C 1.596 177.482 175.900 -0.023 0.000 1.164 195 Y CA 0.239 58.327 58.100 -0.019 0.000 1.274 195 Y CB 0.872 39.320 38.460 -0.021 0.000 1.097 195 Y HN 0.199 nan 8.280 nan 0.000 0.523 196 G N 1.199 110.044 108.800 0.076 0.000 2.176 196 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 196 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 196 G C -0.154 174.768 174.900 0.036 0.000 1.024 196 G CA 0.105 45.226 45.100 0.036 0.000 0.755 196 G HN 0.343 nan 8.290 nan 0.000 0.507 197 I N 0.439 121.045 120.570 0.060 0.000 2.339 197 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 197 I C 0.816 176.938 176.117 0.008 0.000 0.994 197 I CA -0.859 60.456 61.300 0.026 0.000 1.191 197 I CB 1.229 39.242 38.000 0.023 0.000 1.343 197 I HN 0.016 nan 8.210 nan 0.000 0.458 198 R N 4.919 125.406 120.500 -0.021 0.000 2.404 198 R HA 0.711 5.051 4.340 -0.000 0.000 0.291 198 R C -1.123 175.158 176.300 -0.032 0.000 1.025 198 R CA -0.719 55.361 56.100 -0.033 0.000 0.991 198 R CB 1.802 32.064 30.300 -0.064 0.000 1.053 198 R HN 0.336 nan 8.270 nan 0.000 0.479 199 V N 3.119 123.020 119.914 -0.022 0.000 2.525 199 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 199 V C -0.551 175.537 176.094 -0.011 0.000 1.034 199 V CA -0.950 61.340 62.300 -0.017 0.000 0.863 199 V CB 1.706 33.527 31.823 -0.003 0.000 0.999 199 V HN 0.805 nan 8.190 nan 0.000 0.423 200 N N 1.846 120.537 118.700 -0.015 0.000 2.455 200 N HA 0.667 5.407 4.740 -0.000 0.000 0.278 200 N C -0.980 174.532 175.510 0.002 0.000 1.291 200 N CA -0.523 52.530 53.050 0.005 0.000 0.780 200 N CB 2.637 41.124 38.487 0.001 0.000 1.520 200 N HN 0.756 nan 8.380 nan 0.000 0.486 201 S N -0.409 115.311 115.700 0.034 0.000 2.536 201 S HA 0.763 5.233 4.470 -0.000 0.000 0.298 201 S C -0.197 174.382 174.600 -0.035 0.000 1.083 201 S CA -0.861 57.320 58.200 -0.033 0.000 0.995 201 S CB 1.223 64.409 63.200 -0.022 0.000 1.058 201 S HN 0.528 nan 8.310 nan 0.000 0.488 202 I N -0.743 119.715 120.570 -0.187 0.000 2.562 202 I HA 0.600 4.770 4.170 -0.000 0.000 0.301 202 I C -0.822 175.073 176.117 -0.370 0.000 1.003 202 I CA -0.831 60.408 61.300 -0.101 0.000 1.127 202 I CB 1.637 39.628 38.000 -0.014 0.000 1.304 202 I HN 0.702 nan 8.210 nan 0.000 0.446 203 H N 3.735 122.834 119.070 0.048 0.000 2.448 203 H HA 0.405 4.961 4.556 0.000 0.000 0.237 203 H C -2.645 172.746 175.328 0.105 0.000 1.391 203 H CA -1.416 54.665 56.048 0.055 0.000 1.477 203 H CB 1.005 30.777 29.762 0.017 0.000 1.520 203 H HN 0.426 nan 8.280 nan 0.000 0.502 204 P HA 0.117 nan 4.420 nan 0.000 0.277 204 P C -0.930 176.565 177.300 0.325 0.000 1.271 204 P CA -0.269 62.960 63.100 0.216 0.000 0.795 204 P CB 1.091 32.890 31.700 0.166 0.000 1.101 205 Y N -0.551 119.845 120.300 0.161 0.000 2.482 205 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 205 Y C -0.405 175.620 175.900 0.209 0.000 1.091 205 Y CA -0.549 57.669 58.100 0.196 0.000 1.027 205 Y CB 1.059 39.631 38.460 0.186 0.000 1.306 205 Y HN 0.493 nan 8.280 nan 0.000 0.446 206 S N 2.210 117.793 115.700 -0.194 0.000 3.783 206 S HA -0.108 4.362 4.470 -0.000 0.000 0.360 206 S C -0.674 174.012 174.600 0.144 0.000 1.006 206 S CA 0.730 58.877 58.200 -0.089 0.000 1.115 206 S CB -1.962 61.074 63.200 -0.274 0.000 0.893 206 S HN 0.603 nan 8.310 nan 0.000 0.475 207 V N 1.218 121.172 119.914 0.066 0.000 2.465 207 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 207 V C 0.842 176.882 176.094 -0.089 0.000 1.045 207 V CA -0.476 61.846 62.300 0.037 0.000 0.938 207 V CB 1.635 33.477 31.823 0.033 0.000 0.986 207 V HN 0.510 nan 8.190 nan 0.000 0.467 208 E N 3.796 123.939 120.200 -0.096 0.000 1.791 208 E HA 0.267 4.617 4.350 -0.000 0.000 0.263 208 E C 0.102 176.584 176.600 -0.196 0.000 1.213 208 E CA -0.082 56.169 56.400 -0.248 0.000 0.991 208 E CB 0.133 29.754 29.700 -0.132 0.000 1.068 208 E HN 0.961 nan 8.360 nan 0.000 0.417 209 T N 0.117 114.529 114.554 -0.235 0.000 2.838 209 T HA 0.381 4.731 4.350 -0.000 0.000 0.292 209 T C -2.266 172.286 174.700 -0.247 0.000 1.113 209 T CA -1.732 60.250 62.100 -0.196 0.000 1.008 209 T CB 1.500 70.269 68.868 -0.165 0.000 1.259 209 T HN -0.060 nan 8.240 nan 0.000 0.520 210 P HA 0.030 nan 4.420 nan 0.000 0.225 210 P C 1.639 178.635 177.300 -0.506 0.000 1.148 210 P CA 0.629 63.589 63.100 -0.234 0.000 0.779 210 P CB -0.073 31.568 31.700 -0.097 0.000 0.780 211 M N -0.033 119.158 119.600 -0.681 0.000 2.267 211 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 211 M C 0.952 176.905 176.300 -0.579 0.000 1.063 211 M CA 1.826 56.482 55.300 -1.073 0.000 1.090 211 M CB -0.363 31.885 32.600 -0.586 0.000 1.392 211 M HN -0.102 nan 8.290 nan 0.000 0.422 212 I N -1.582 118.768 120.570 -0.366 0.000 3.884 212 I HA 0.293 4.463 4.170 -0.000 0.000 0.330 212 I C -0.347 175.628 176.117 -0.237 0.000 1.451 212 I CA -0.459 60.694 61.300 -0.246 0.000 1.165 212 I CB -0.933 36.910 38.000 -0.260 0.000 1.097 212 I HN 0.029 nan 8.210 nan 0.000 0.404 213 E N 3.882 123.962 120.200 -0.199 0.000 2.765 213 E HA -0.059 4.291 4.350 -0.000 0.000 0.256 213 E C -1.238 175.294 176.600 -0.113 0.000 0.935 213 E CA -0.351 55.975 56.400 -0.123 0.000 0.954 213 E CB 0.446 30.125 29.700 -0.033 0.000 0.908 213 E HN 0.343 nan 8.360 nan 0.000 0.500 214 P HA -0.046 nan 4.420 nan 0.000 0.249 214 P C 0.901 178.095 177.300 -0.176 0.000 1.229 214 P CA 0.704 63.721 63.100 -0.137 0.000 0.788 214 P CB 0.295 31.953 31.700 -0.069 0.000 1.072 215 E N 1.153 121.270 120.200 -0.138 0.000 2.077 215 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 215 E C 2.180 178.644 176.600 -0.227 0.000 0.989 215 E CA 1.591 57.905 56.400 -0.142 0.000 0.800 215 E CB -1.335 28.314 29.700 -0.085 0.000 0.746 215 E HN 0.327 nan 8.360 nan 0.000 0.452 216 A N 0.248 122.905 122.820 -0.272 0.000 1.877 216 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 216 A C 2.521 179.650 177.584 -0.757 0.000 1.186 216 A CA 2.056 53.840 52.037 -0.421 0.000 0.620 216 A CB -0.366 18.408 19.000 -0.377 0.000 0.822 216 A HN 0.488 nan 8.150 nan 0.000 0.443 217 M N -1.387 117.655 119.600 -0.929 0.000 2.117 217 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 217 M C 2.400 178.141 176.300 -0.931 0.000 1.065 217 M CA 1.708 56.274 55.300 -1.224 0.000 1.114 217 M CB -0.604 31.360 32.600 -1.060 0.000 1.361 217 M HN 0.465 nan 8.290 nan 0.000 0.408 218 M N -0.499 118.807 119.600 -0.489 0.000 2.149 218 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 218 M C 1.991 178.151 176.300 -0.232 0.000 1.064 218 M CA 1.801 56.953 55.300 -0.246 0.000 1.102 218 M CB -0.448 32.070 32.600 -0.138 0.000 1.369 218 M HN 0.253 nan 8.290 nan 0.000 0.408 219 E N 0.725 120.756 120.200 -0.283 0.000 2.072 219 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 219 E C 1.912 178.371 176.600 -0.235 0.000 0.985 219 E CA 1.021 57.291 56.400 -0.217 0.000 0.801 219 E CB 0.124 29.715 29.700 -0.182 0.000 0.750 219 E HN 0.321 nan 8.360 nan 0.000 0.452 220 I N 0.846 121.212 120.570 -0.339 0.000 2.151 220 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 220 I C 2.136 178.182 176.117 -0.118 0.000 1.080 220 I CA 1.391 62.555 61.300 -0.227 0.000 1.339 220 I CB -1.150 36.625 38.000 -0.374 0.000 1.039 220 I HN 0.210 nan 8.210 nan 0.000 0.409 221 F N 1.155 121.011 119.950 -0.155 0.000 2.171 221 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 221 F C 2.633 178.337 175.800 -0.160 0.000 1.090 221 F CA 0.878 58.803 58.000 -0.124 0.000 1.293 221 F CB -1.514 37.418 39.000 -0.113 0.000 1.013 221 F HN 0.046 nan 8.300 nan 0.000 0.486 222 A N 0.073 122.891 122.820 -0.004 0.000 1.930 222 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 222 A C 2.344 179.826 177.584 -0.169 0.000 1.175 222 A CA 1.269 53.262 52.037 -0.073 0.000 0.627 222 A CB -0.511 18.439 19.000 -0.083 0.000 0.815 222 A HN 0.317 nan 8.150 nan 0.000 0.443 223 R N -1.449 118.868 120.500 -0.305 0.000 2.161 223 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 223 R C -0.209 175.597 176.300 -0.823 0.000 1.055 223 R CA 0.807 56.554 56.100 -0.589 0.000 0.996 223 R CB 0.094 29.925 30.300 -0.781 0.000 0.901 223 R HN 0.541 nan 8.270 nan 0.000 0.456 224 H N -0.786 118.118 119.070 -0.276 0.000 2.429 224 H HA 0.202 4.758 4.556 -0.000 0.000 0.231 224 H C -2.208 172.912 175.328 -0.348 0.000 1.416 224 H CA -2.130 53.595 56.048 -0.539 0.000 1.443 224 H CB 1.352 30.283 29.762 -1.386 0.000 1.591 224 H HN -0.041 nan 8.280 nan 0.000 0.507 225 P HA -0.159 nan 4.420 nan 0.000 0.219 225 P C 1.801 179.139 177.300 0.062 0.000 1.146 225 P CA 1.348 64.450 63.100 0.003 0.000 0.808 225 P CB 0.322 32.014 31.700 -0.012 0.000 0.779 226 S N -1.906 113.895 115.700 0.169 0.000 2.507 226 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 226 S C 1.592 176.530 174.600 0.563 0.000 0.988 226 S CA 0.680 59.096 58.200 0.361 0.000 0.944 226 S CB -1.449 61.979 63.200 0.381 0.000 0.762 226 S HN -0.070 nan 8.310 nan 0.000 0.526 227 F N 2.533 122.658 119.950 0.292 0.000 2.451 227 F HA 0.077 4.604 4.527 -0.000 0.000 0.299 227 F C 2.518 178.555 175.800 0.395 0.000 1.101 227 F CA -0.256 57.998 58.000 0.424 0.000 1.436 227 F CB -1.271 38.088 39.000 0.599 0.000 1.074 227 F HN 0.289 nan 8.300 nan 0.000 0.553 228 V N -1.797 118.188 119.914 0.117 0.000 2.688 228 V HA -0.257 3.863 4.120 -0.000 0.000 0.256 228 V C 2.218 178.253 176.094 -0.097 0.000 1.084 228 V CA 1.943 64.022 62.300 -0.368 0.000 1.103 228 V CB -0.991 30.395 31.823 -0.729 0.000 0.688 228 V HN 0.340 nan 8.190 nan 0.000 0.480 229 H N 0.444 119.588 119.070 0.123 0.000 2.521 229 H HA 0.090 4.646 4.556 0.000 0.000 0.286 229 H C 2.360 177.715 175.328 0.044 0.000 1.034 229 H CA 1.425 57.513 56.048 0.067 0.000 1.278 229 H CB 0.015 29.813 29.762 0.060 0.000 1.386 229 H HN 0.544 nan 8.280 nan 0.000 0.567 230 S N 0.006 115.788 115.700 0.137 0.000 2.603 230 S HA 0.054 4.524 4.470 -0.000 0.000 0.220 230 S C 0.058 174.406 174.600 -0.420 0.000 0.967 230 S CA 0.142 58.222 58.200 -0.200 0.000 0.920 230 S CB -0.014 62.946 63.200 -0.399 0.000 0.773 230 S HN 0.161 nan 8.310 nan 0.000 0.529 231 F N 2.364 122.451 119.950 0.229 0.000 2.584 231 F HA 0.359 4.886 4.527 -0.000 0.000 0.328 231 F C -2.241 173.715 175.800 0.260 0.000 1.407 231 F CA -2.282 55.927 58.000 0.349 0.000 1.145 231 F CB 0.632 39.917 39.000 0.476 0.000 1.440 231 F HN -0.017 nan 8.300 nan 0.000 0.580 232 P HA 0.294 nan 4.420 nan 0.000 0.277 232 P C -2.586 174.881 177.300 0.278 0.000 1.271 232 P CA -1.324 61.868 63.100 0.154 0.000 0.795 232 P CB 0.439 32.179 31.700 0.068 0.000 1.101 233 P HA 0.225 nan 4.420 nan 0.000 0.272 233 P C -0.250 177.266 177.300 0.361 0.000 1.240 233 P CA -0.035 63.194 63.100 0.216 0.000 0.791 233 P CB 0.393 32.154 31.700 0.101 0.000 0.978 234 M N 2.387 122.161 119.600 0.289 0.000 2.105 234 M HA 0.164 4.644 4.480 -0.000 0.000 0.350 234 M C -1.464 174.946 176.300 0.184 0.000 1.308 234 M CA -1.741 53.707 55.300 0.246 0.000 1.108 234 M CB 0.985 33.709 32.600 0.206 0.000 1.622 234 M HN 0.209 nan 8.290 nan 0.000 0.468 235 P HA -0.201 nan 4.420 nan 0.000 0.216 235 P C 1.134 178.462 177.300 0.048 0.000 1.157 235 P CA 1.384 64.525 63.100 0.069 0.000 0.880 235 P CB -0.120 31.509 31.700 -0.119 0.000 0.791 236 V N -4.243 115.689 119.914 0.030 0.000 3.649 236 V HA 0.132 4.252 4.120 -0.000 0.000 0.275 236 V C 0.983 177.098 176.094 0.034 0.000 1.281 236 V CA 0.469 62.784 62.300 0.024 0.000 1.143 236 V CB -0.823 31.005 31.823 0.009 0.000 0.892 236 V HN 0.063 nan 8.190 nan 0.000 0.441 237 Q N 1.189 121.019 119.800 0.051 0.000 3.662 237 Q HA 0.309 4.649 4.340 -0.000 0.000 0.237 237 Q C -2.322 173.701 176.000 0.037 0.000 0.895 237 Q CA -1.210 54.616 55.803 0.038 0.000 0.767 237 Q CB 2.171 30.932 28.738 0.038 0.000 1.469 237 Q HN 0.380 nan 8.270 nan 0.000 0.424 238 P HA -0.042 nan 4.420 nan 0.000 0.234 238 P C -0.467 176.827 177.300 -0.011 0.000 1.167 238 P CA 0.639 63.764 63.100 0.042 0.000 0.763 238 P CB 0.278 32.008 31.700 0.051 0.000 0.835 239 N N 0.126 118.804 118.700 -0.037 0.000 2.342 239 N HA 0.425 5.165 4.740 -0.000 0.000 0.293 239 N C 0.770 176.190 175.510 -0.150 0.000 1.026 239 N CA 0.246 53.243 53.050 -0.087 0.000 0.857 239 N CB 2.200 40.654 38.487 -0.055 0.000 1.256 239 N HN 0.060 nan 8.380 nan 0.000 0.484 240 G N 0.954 109.568 108.800 -0.309 0.000 2.542 240 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 240 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 240 G C -1.240 173.250 174.900 -0.683 0.000 1.286 240 G CA -0.448 44.358 45.100 -0.489 0.000 0.904 240 G HN 0.420 nan 8.290 nan 0.000 0.577 241 F N 0.479 120.424 119.950 -0.007 0.000 2.577 241 F HA 0.728 5.255 4.527 -0.000 0.000 0.318 241 F C 1.017 176.817 175.800 -0.000 0.000 1.065 241 F CA -0.370 57.618 58.000 -0.019 0.000 0.929 241 F CB 1.876 40.852 39.000 -0.039 0.000 1.237 241 F HN 0.808 nan 8.300 nan 0.000 0.468 242 M N 0.852 120.569 119.600 0.195 0.000 2.227 242 M HA 0.593 5.073 4.480 -0.000 0.000 0.316 242 M C -0.143 176.225 176.300 0.113 0.000 1.144 242 M CA -0.304 55.074 55.300 0.130 0.000 1.121 242 M CB 1.292 33.960 32.600 0.114 0.000 1.440 242 M HN 0.713 nan 8.290 nan 0.000 0.473 243 T N -0.520 114.078 114.554 0.074 0.000 2.934 243 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 243 T C 0.976 175.692 174.700 0.027 0.000 1.005 243 T CA -0.443 61.681 62.100 0.041 0.000 1.041 243 T CB 1.479 70.365 68.868 0.030 0.000 1.042 243 T HN 0.797 nan 8.240 nan 0.000 0.505 244 A N 1.050 123.865 122.820 -0.008 0.000 1.940 244 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 244 A C 1.942 179.513 177.584 -0.023 0.000 1.176 244 A CA 1.636 53.651 52.037 -0.037 0.000 0.631 244 A CB -1.007 17.940 19.000 -0.089 0.000 0.814 244 A HN 0.891 nan 8.150 nan 0.000 0.446 245 D N -0.373 120.023 120.400 -0.007 0.000 2.218 245 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 245 D C 1.868 178.196 176.300 0.047 0.000 0.976 245 D CA 1.154 55.162 54.000 0.014 0.000 0.853 245 D CB -0.264 40.543 40.800 0.011 0.000 0.939 245 D HN 0.655 nan 8.370 nan 0.000 0.481 246 E N -0.063 120.166 120.200 0.050 0.000 2.107 246 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 246 E C 2.179 178.832 176.600 0.089 0.000 0.982 246 E CA 0.347 56.784 56.400 0.062 0.000 0.809 246 E CB 0.299 30.035 29.700 0.059 0.000 0.756 246 E HN 0.086 nan 8.360 nan 0.000 0.459 247 V N 1.287 121.266 119.914 0.109 0.000 2.427 247 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 247 V C 2.302 178.540 176.094 0.239 0.000 1.051 247 V CA 1.680 64.080 62.300 0.167 0.000 1.048 247 V CB -0.624 31.312 31.823 0.189 0.000 0.666 247 V HN 0.287 nan 8.190 nan 0.000 0.456 248 A N -0.282 122.691 122.820 0.254 0.000 2.070 248 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 248 A C 1.964 179.649 177.584 0.169 0.000 1.159 248 A CA 1.732 53.955 52.037 0.311 0.000 0.656 248 A CB -0.513 18.628 19.000 0.234 0.000 0.800 248 A HN 0.526 nan 8.150 nan 0.000 0.453 249 D N -0.161 120.313 120.400 0.122 0.000 2.123 249 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 249 D C 2.048 178.422 176.300 0.123 0.000 0.992 249 D CA 1.566 55.625 54.000 0.098 0.000 0.833 249 D CB -0.222 40.614 40.800 0.060 0.000 0.954 249 D HN 0.274 nan 8.370 nan 0.000 0.455 250 V N 0.558 120.544 119.914 0.120 0.000 2.323 250 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 250 V C 2.694 178.882 176.094 0.156 0.000 1.041 250 V CA 0.776 63.168 62.300 0.155 0.000 1.025 250 V CB -0.406 31.490 31.823 0.122 0.000 0.656 250 V HN 0.027 nan 8.190 nan 0.000 0.451 251 V N 0.659 120.600 119.914 0.046 0.000 2.332 251 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 251 V C 2.769 178.864 176.094 0.002 0.000 1.055 251 V CA 2.173 64.430 62.300 -0.071 0.000 1.038 251 V CB -1.192 30.404 31.823 -0.378 0.000 0.651 251 V HN 0.560 nan 8.190 nan 0.000 0.450 252 A N -1.096 121.764 122.820 0.067 0.000 1.908 252 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 252 A C 1.956 179.610 177.584 0.117 0.000 1.181 252 A CA 2.131 54.216 52.037 0.080 0.000 0.627 252 A CB -0.891 18.169 19.000 0.099 0.000 0.818 252 A HN 0.742 nan 8.150 nan 0.000 0.445 253 W N 0.505 121.797 121.300 -0.012 0.000 2.381 253 W HA -0.077 4.583 4.660 -0.000 0.000 0.301 253 W C 1.780 178.290 176.519 -0.015 0.000 1.205 253 W CA 1.645 58.984 57.345 -0.009 0.000 1.285 253 W CB -0.378 29.080 29.460 -0.003 0.000 1.133 253 W HN 0.241 nan 8.180 nan 0.000 0.521 254 L N 0.485 121.683 121.223 -0.042 0.000 2.083 254 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 254 L C 2.638 179.373 176.870 -0.224 0.000 1.083 254 L CA 1.305 56.006 54.840 -0.231 0.000 0.752 254 L CB -1.289 40.735 42.059 -0.059 0.000 0.899 254 L HN 0.073 nan 8.230 nan 0.000 0.433 255 A N -0.114 122.626 122.820 -0.133 0.000 1.972 255 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 255 A C 1.420 178.928 177.584 -0.127 0.000 1.169 255 A CA 1.359 53.331 52.037 -0.108 0.000 0.635 255 A CB -0.775 18.186 19.000 -0.065 0.000 0.810 255 A HN 0.399 nan 8.150 nan 0.000 0.446 256 G N -1.895 106.807 108.800 -0.164 0.000 2.613 256 G HA2 0.414 4.374 3.960 -0.000 0.000 0.303 256 G HA3 0.414 4.374 3.960 -0.000 0.000 0.303 256 G C -0.310 174.461 174.900 -0.216 0.000 1.312 256 G CA 0.014 45.026 45.100 -0.146 0.000 1.036 256 G HN 0.051 nan 8.290 nan 0.000 0.513 257 D N -0.189 120.125 120.400 -0.144 0.000 2.312 257 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 257 D C 2.414 178.617 176.300 -0.162 0.000 0.964 257 D CA 0.990 54.908 54.000 -0.136 0.000 0.877 257 D CB -0.220 40.538 40.800 -0.070 0.000 0.924 257 D HN 0.441 nan 8.370 nan 0.000 0.515 258 G N 0.847 109.542 108.800 -0.174 0.000 2.479 258 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 258 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 258 G C 1.353 176.065 174.900 -0.313 0.000 1.115 258 G CA 1.085 46.143 45.100 -0.071 0.000 0.757 258 G HN 0.400 nan 8.290 nan 0.000 0.560 259 S N -0.222 114.970 115.700 -0.847 0.000 2.574 259 S HA 0.359 4.829 4.470 -0.000 0.000 0.242 259 S C 1.954 176.289 174.600 -0.442 0.000 0.982 259 S CA 0.525 58.105 58.200 -1.034 0.000 0.977 259 S CB 0.675 62.878 63.200 -1.662 0.000 0.814 259 S HN 0.288 nan 8.310 nan 0.000 0.464 260 G N 2.412 111.056 108.800 -0.261 0.000 2.527 260 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 260 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 260 G C 1.341 176.183 174.900 -0.096 0.000 1.117 260 G CA 1.279 46.290 45.100 -0.149 0.000 0.759 260 G HN 0.724 nan 8.290 nan 0.000 0.556 261 T N -1.975 112.533 114.554 -0.077 0.000 3.107 261 T HA 0.400 4.750 4.350 -0.000 0.000 0.249 261 T C 0.476 175.161 174.700 -0.026 0.000 1.096 261 T CA -0.229 61.854 62.100 -0.028 0.000 1.012 261 T CB 0.157 69.034 68.868 0.015 0.000 0.977 261 T HN -0.068 nan 8.240 nan 0.000 0.527 262 L N 1.690 122.874 121.223 -0.065 0.000 2.287 262 L HA 0.699 5.039 4.340 -0.000 0.000 0.287 262 L C 0.045 176.883 176.870 -0.052 0.000 1.022 262 L CA 0.062 54.876 54.840 -0.042 0.000 0.814 262 L CB 1.782 43.809 42.059 -0.053 0.000 1.217 262 L HN 0.134 nan 8.230 nan 0.000 0.420 263 T N 1.364 115.905 114.554 -0.022 0.000 2.923 263 T HA 0.549 4.899 4.350 -0.000 0.000 0.311 263 T C 0.484 175.185 174.700 0.002 0.000 1.183 263 T CA 0.038 62.128 62.100 -0.016 0.000 1.020 263 T CB 1.347 70.205 68.868 -0.017 0.000 1.165 263 T HN 0.906 nan 8.240 nan 0.000 0.482 264 G N 2.419 111.224 108.800 0.008 0.000 2.153 264 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 264 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 264 G C 0.225 175.140 174.900 0.025 0.000 0.994 264 G CA 0.806 45.916 45.100 0.017 0.000 0.698 264 G HN 1.440 nan 8.290 nan 0.000 0.521 265 T N -2.351 112.223 114.554 0.033 0.000 2.882 265 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 265 T C -0.198 174.550 174.700 0.079 0.000 0.992 265 T CA -0.455 61.674 62.100 0.048 0.000 1.076 265 T CB 2.160 71.066 68.868 0.063 0.000 0.961 265 T HN 0.104 nan 8.240 nan 0.000 0.490 266 Q N 2.312 122.153 119.800 0.068 0.000 2.400 266 Q HA 0.452 4.792 4.340 -0.000 0.000 0.255 266 Q C -0.673 175.389 176.000 0.105 0.000 1.008 266 Q CA -0.445 55.423 55.803 0.108 0.000 0.841 266 Q CB 0.800 29.459 28.738 -0.131 0.000 1.220 266 Q HN 0.617 nan 8.270 nan 0.000 0.474 267 I N 5.194 125.904 120.570 0.232 0.000 2.297 267 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 267 I C -2.269 173.970 176.117 0.204 0.000 1.033 267 I CA -2.822 58.580 61.300 0.170 0.000 1.253 267 I CB 0.821 38.919 38.000 0.163 0.000 1.396 267 I HN 0.294 nan 8.210 nan 0.000 0.476 268 P HA 0.143 nan 4.420 nan 0.000 0.276 268 P C -0.191 177.178 177.300 0.114 0.000 1.235 268 P CA -0.147 63.023 63.100 0.118 0.000 0.772 268 P CB 0.884 32.601 31.700 0.028 0.000 0.871 269 V N 3.981 123.983 119.914 0.146 0.000 2.225 269 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 269 V C 0.330 176.523 176.094 0.165 0.000 1.067 269 V CA 0.038 62.417 62.300 0.132 0.000 0.903 269 V CB 0.305 32.207 31.823 0.132 0.000 1.136 269 V HN 0.668 nan 8.190 nan 0.000 0.456 270 D N 1.088 121.574 120.400 0.144 0.000 2.497 270 D HA 0.035 4.675 4.640 -0.000 0.000 0.256 270 D C 0.631 177.032 176.300 0.169 0.000 1.273 270 D CA -0.413 53.708 54.000 0.203 0.000 0.812 270 D CB 0.021 40.900 40.800 0.131 0.000 1.190 270 D HN 0.272 nan 8.370 nan 0.000 0.524 271 K N 0.455 120.918 120.400 0.104 0.000 3.016 271 K HA -0.159 4.161 4.320 -0.000 0.000 0.262 271 K C 0.957 177.578 176.600 0.036 0.000 1.043 271 K CA 0.755 57.085 56.287 0.070 0.000 0.761 271 K CB -1.697 30.858 32.500 0.092 0.000 1.230 271 K HN 0.593 nan 8.250 nan 0.000 0.485 272 G N -2.012 106.788 108.800 0.001 0.000 2.176 272 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.232 272 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.232 272 G C 0.880 175.707 174.900 -0.122 0.000 0.986 272 G CA 0.565 45.617 45.100 -0.079 0.000 0.643 272 G HN 0.617 nan 8.290 nan 0.000 0.522 273 A N 0.195 122.988 122.820 -0.046 0.000 1.940 273 A HA 0.220 4.540 4.320 -0.000 0.000 0.219 273 A C 2.321 179.829 177.584 -0.126 0.000 1.176 273 A CA 1.826 53.829 52.037 -0.057 0.000 0.631 273 A CB -0.341 18.546 19.000 -0.189 0.000 0.814 273 A HN 0.898 nan 8.150 nan 0.000 0.446 274 L N -0.810 120.318 121.223 -0.159 0.000 2.456 274 L HA -0.124 4.216 4.340 -0.000 0.000 0.224 274 L C 2.043 178.854 176.870 -0.098 0.000 1.148 274 L CA 0.643 55.405 54.840 -0.129 0.000 0.825 274 L CB -0.217 41.773 42.059 -0.115 0.000 0.937 274 L HN 0.233 nan 8.230 nan 0.000 0.450 275 K N -0.662 119.651 120.400 -0.145 0.000 2.217 275 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 275 K C 0.589 177.117 176.600 -0.121 0.000 1.051 275 K CA 0.686 56.873 56.287 -0.166 0.000 0.952 275 K CB -0.216 32.132 32.500 -0.253 0.000 0.736 275 K HN 0.102 nan 8.250 nan 0.000 0.453 276 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 276 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 276 Y CA 0.000 58.086 58.100 -0.024 0.000 1.940 276 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 276 Y HN 0.000 nan 8.280 nan 0.000 0.758