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 1gvg_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSVDCTAYGP ELRALAARLP RTPRADLYAF LDAAHTAAAS LPGALATALD DATA SEQUENCE TFNAEGSEDG HLLLRGLPVE ADADLPTTPS STPAPEDRSL LTMEAMLGLV DATA SEQUENCE GRRLGLHTGY RELRSGTVYH DVYPSPGAHH LSSETSETLL EFHTEMAYHR DATA SEQUENCE LQPNYVMLAC SRADHERTAA TLVASVRKAL PLLDERTRAR LLDRRMPCCV DATA SEQUENCE DVAFRXXXXX XXXIAQVKPL YGDADDPFLG YDRELLAPED PADKEAVAAL DATA SEQUENCE SKALDEVTEA VYLEPGDLLI VDNFRTTHAR TPFSPRWDGK DRWLHRVYIR DATA SEQUENCE TDRNGQLSGG ERAGDVVAFT PRG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.570 174.700 -0.216 0.000 1.109 2 T CA 0.000 61.943 62.100 -0.261 0.000 1.349 2 T CB 0.000 68.751 68.868 -0.195 0.000 0.612 3 S N 0.777 116.408 115.700 -0.114 0.000 2.569 3 S HA 0.954 5.196 4.470 -0.380 0.000 0.280 3 S C -0.648 173.918 174.600 -0.057 0.000 1.111 3 S CA -0.857 57.297 58.200 -0.077 0.000 0.887 3 S CB 1.917 65.100 63.200 -0.027 0.000 1.095 3 S HN 1.444 nan 8.310 nan 0.000 0.476 4 V N -0.979 118.905 119.914 -0.050 0.000 2.888 4 V HA 0.757 4.649 4.120 -0.380 0.000 0.309 4 V C -1.546 174.543 176.094 -0.009 0.000 1.114 4 V CA -0.788 61.495 62.300 -0.029 0.000 0.940 4 V CB 1.716 33.513 31.823 -0.044 0.000 1.021 4 V HN 0.997 nan 8.190 nan 0.000 0.426 5 D N 2.940 123.348 120.400 0.014 0.000 2.359 5 D HA 0.429 4.841 4.640 -0.380 0.000 0.230 5 D C 0.384 176.724 176.300 0.066 0.000 1.118 5 D CA -0.182 53.834 54.000 0.027 0.000 0.844 5 D CB 1.318 42.131 40.800 0.021 0.000 1.059 5 D HN 0.725 nan 8.370 nan 0.000 0.493 6 C N 2.998 122.342 119.300 0.072 0.000 2.780 6 C HA 0.117 4.349 4.460 -0.380 0.000 0.287 6 C C 2.159 177.239 174.990 0.149 0.000 1.288 6 C CA -0.249 58.861 59.018 0.155 0.000 1.713 6 C CB -1.297 26.497 27.740 0.090 0.000 1.955 6 C HN 0.709 nan 8.230 nan 0.000 0.613 7 T N 1.939 116.531 114.554 0.065 0.000 2.685 7 T HA -0.253 3.869 4.350 -0.380 0.000 0.268 7 T C 2.178 176.864 174.700 -0.024 0.000 1.034 7 T CA 2.176 64.286 62.100 0.018 0.000 1.149 7 T CB -0.235 68.630 68.868 -0.005 0.000 0.860 7 T HN 0.708 nan 8.240 nan 0.000 0.449 8 A N 0.163 122.927 122.820 -0.094 0.000 2.070 8 A HA -0.059 4.033 4.320 -0.380 0.000 0.220 8 A C 1.553 178.899 177.584 -0.398 0.000 1.159 8 A CA 1.116 52.978 52.037 -0.292 0.000 0.656 8 A CB -0.790 17.931 19.000 -0.466 0.000 0.800 8 A HN 0.687 nan 8.150 nan 0.000 0.453 9 Y N -0.263 120.026 120.300 -0.018 0.000 2.470 9 Y HA 0.246 4.568 4.550 -0.380 0.000 0.284 9 Y C 2.222 178.110 175.900 -0.019 0.000 1.188 9 Y CA -0.258 57.831 58.100 -0.019 0.000 1.269 9 Y CB -0.442 38.005 38.460 -0.021 0.000 1.094 9 Y HN 0.291 nan 8.280 nan 0.000 0.518 10 G N 1.870 110.705 108.800 0.058 0.000 2.491 10 G HA2 -0.253 3.479 3.960 -0.380 0.000 0.218 10 G HA3 -0.253 3.479 3.960 -0.380 0.000 0.218 10 G C -0.577 174.339 174.900 0.027 0.000 1.180 10 G CA 0.926 46.047 45.100 0.034 0.000 0.774 10 G HN 0.290 nan 8.290 nan 0.000 0.562 11 P HA -0.031 nan 4.420 nan 0.000 0.215 11 P C 1.644 178.959 177.300 0.025 0.000 1.157 11 P CA 1.442 64.547 63.100 0.009 0.000 0.868 11 P CB -0.025 31.671 31.700 -0.006 0.000 0.788 12 E N -0.768 119.463 120.200 0.051 0.000 2.110 12 E HA -0.122 4.000 4.350 -0.380 0.000 0.193 12 E C 1.971 178.597 176.600 0.044 0.000 0.988 12 E CA 0.853 57.289 56.400 0.061 0.000 0.804 12 E CB -0.574 29.197 29.700 0.118 0.000 0.745 12 E HN 0.212 nan 8.360 nan 0.000 0.458 13 L N 0.234 121.489 121.223 0.054 0.000 2.156 13 L HA -0.106 4.006 4.340 -0.380 0.000 0.208 13 L C 2.447 179.324 176.870 0.011 0.000 1.095 13 L CA 0.881 55.737 54.840 0.027 0.000 0.770 13 L CB -0.202 41.877 42.059 0.032 0.000 0.914 13 L HN 0.018 nan 8.230 nan 0.000 0.439 14 R N -0.117 120.391 120.500 0.012 0.000 2.115 14 R HA -0.087 4.025 4.340 -0.380 0.000 0.230 14 R C 2.445 178.746 176.300 0.001 0.000 1.111 14 R CA 1.143 57.245 56.100 0.003 0.000 0.976 14 R CB -0.376 29.925 30.300 0.001 0.000 0.870 14 R HN 0.338 nan 8.270 nan 0.000 0.445 15 A N 1.298 124.120 122.820 0.004 0.000 1.877 15 A HA -0.124 3.968 4.320 -0.380 0.000 0.216 15 A C 2.143 179.724 177.584 -0.006 0.000 1.186 15 A CA 1.096 53.133 52.037 0.000 0.000 0.620 15 A CB -0.560 18.442 19.000 0.003 0.000 0.822 15 A HN 0.168 nan 8.150 nan 0.000 0.443 16 L N -0.715 120.504 121.223 -0.008 0.000 2.079 16 L HA -0.224 3.888 4.340 -0.380 0.000 0.210 16 L C 3.076 179.932 176.870 -0.023 0.000 1.081 16 L CA 1.078 55.906 54.840 -0.021 0.000 0.752 16 L CB -0.615 41.428 42.059 -0.026 0.000 0.896 16 L HN 0.459 nan 8.230 nan 0.000 0.433 17 A N 0.126 122.939 122.820 -0.012 0.000 1.933 17 A HA -0.147 3.945 4.320 -0.380 0.000 0.218 17 A C 2.502 180.089 177.584 0.004 0.000 1.175 17 A CA 1.599 53.634 52.037 -0.003 0.000 0.628 17 A CB -0.610 18.391 19.000 0.000 0.000 0.814 17 A HN 0.403 nan 8.150 nan 0.000 0.444 18 A N -0.231 122.589 122.820 0.000 0.000 2.070 18 A HA -0.123 3.969 4.320 -0.380 0.000 0.220 18 A C 2.125 179.711 177.584 0.002 0.000 1.159 18 A CA 1.246 53.285 52.037 0.003 0.000 0.656 18 A CB -0.430 18.570 19.000 0.000 0.000 0.800 18 A HN 0.583 nan 8.150 nan 0.000 0.453 19 R N -0.610 119.884 120.500 -0.010 0.000 2.189 19 R HA 0.113 4.225 4.340 -0.380 0.000 0.218 19 R C -0.015 176.276 176.300 -0.016 0.000 1.074 19 R CA 0.207 56.297 56.100 -0.017 0.000 0.991 19 R CB -0.382 29.897 30.300 -0.035 0.000 0.883 19 R HN 0.436 nan 8.270 nan 0.000 0.457 20 L N 1.978 123.194 121.223 -0.011 0.000 2.395 20 L HA 0.274 4.386 4.340 -0.380 0.000 0.269 20 L C -2.074 174.868 176.870 0.120 0.000 1.133 20 L CA -2.365 52.479 54.840 0.006 0.000 0.812 20 L CB 0.069 42.114 42.059 -0.024 0.000 1.125 20 L HN -0.284 nan 8.230 nan 0.000 0.452 21 P HA 0.053 nan 4.420 nan 0.000 0.264 21 P C 0.013 177.411 177.300 0.162 0.000 1.183 21 P CA 0.157 63.367 63.100 0.183 0.000 0.763 21 P CB 0.481 32.323 31.700 0.236 0.000 0.807 22 R N 0.683 121.220 120.500 0.061 0.000 2.276 22 R HA 0.045 4.157 4.340 -0.380 0.000 0.203 22 R C 0.108 176.373 176.300 -0.059 0.000 1.017 22 R CA 0.829 56.933 56.100 0.006 0.000 1.010 22 R CB -0.011 30.290 30.300 0.002 0.000 0.900 22 R HN 0.441 nan 8.270 nan 0.000 0.469 23 T N 2.002 116.516 114.554 -0.066 0.000 3.331 23 T HA 0.150 4.272 4.350 -0.380 0.000 0.381 23 T C -1.948 172.638 174.700 -0.190 0.000 1.656 23 T CA -1.332 60.699 62.100 -0.116 0.000 1.453 23 T CB 1.600 70.432 68.868 -0.060 0.000 1.066 23 T HN 0.004 nan 8.240 nan 0.000 0.655 24 P HA -0.174 nan 4.420 nan 0.000 0.216 24 P C 1.206 178.285 177.300 -0.369 0.000 1.153 24 P CA 1.214 63.891 63.100 -0.706 0.000 0.858 24 P CB 0.355 31.127 31.700 -1.545 0.000 0.789 25 R N -0.334 120.001 120.500 -0.275 0.000 2.235 25 R HA 0.131 4.243 4.340 -0.380 0.000 0.213 25 R C 2.441 178.698 176.300 -0.073 0.000 1.059 25 R CA 0.881 56.897 56.100 -0.141 0.000 0.997 25 R CB -0.695 29.546 30.300 -0.099 0.000 0.884 25 R HN 0.163 nan 8.270 nan 0.000 0.462 26 A N 0.826 123.607 122.820 -0.065 0.000 2.067 26 A HA -0.113 3.979 4.320 -0.380 0.000 0.219 26 A C 0.593 178.182 177.584 0.009 0.000 1.158 26 A CA 1.081 53.106 52.037 -0.020 0.000 0.661 26 A CB 0.248 19.239 19.000 -0.016 0.000 0.801 26 A HN 0.162 nan 8.150 nan 0.000 0.452 27 D N -1.557 118.853 120.400 0.016 0.000 2.752 27 D HA 0.163 4.575 4.640 -0.380 0.000 0.242 27 D C 0.315 176.667 176.300 0.086 0.000 1.295 27 D CA -0.453 53.588 54.000 0.067 0.000 0.846 27 D CB -0.021 40.834 40.800 0.091 0.000 1.454 27 D HN -0.026 nan 8.370 nan 0.000 0.535 28 L N 2.603 123.833 121.223 0.012 0.000 2.083 28 L HA -0.063 4.049 4.340 -0.380 0.000 0.209 28 L C 1.431 178.332 176.870 0.052 0.000 1.083 28 L CA 1.799 56.639 54.840 0.000 0.000 0.752 28 L CB -0.518 41.466 42.059 -0.125 0.000 0.899 28 L HN 0.356 nan 8.230 nan 0.000 0.433 29 Y N -0.572 119.793 120.300 0.108 0.000 2.181 29 Y HA -0.174 4.148 4.550 -0.380 0.000 0.288 29 Y C 2.544 178.494 175.900 0.084 0.000 1.146 29 Y CA 1.304 59.455 58.100 0.084 0.000 1.164 29 Y CB -1.135 37.359 38.460 0.057 0.000 0.982 29 Y HN 0.267 nan 8.280 nan 0.000 0.515 30 A N -0.556 122.414 122.820 0.251 0.000 1.930 30 A HA -0.196 3.896 4.320 -0.380 0.000 0.217 30 A C 2.160 179.834 177.584 0.151 0.000 1.175 30 A CA 1.338 53.476 52.037 0.167 0.000 0.627 30 A CB -1.328 17.754 19.000 0.138 0.000 0.815 30 A HN 0.519 nan 8.150 nan 0.000 0.443 31 F N 0.587 120.558 119.950 0.035 0.000 2.102 31 F HA -0.147 4.150 4.527 -0.382 0.000 0.298 31 F C 1.829 177.634 175.800 0.008 0.000 1.105 31 F CA 1.852 59.855 58.000 0.005 0.000 1.239 31 F CB -0.143 38.842 39.000 -0.026 0.000 0.991 31 F HN 0.133 nan 8.300 nan 0.000 0.474 32 L N 0.000 121.235 121.223 0.020 0.000 2.217 32 L HA -0.147 3.965 4.340 -0.380 0.000 0.211 32 L C 1.969 178.815 176.870 -0.040 0.000 1.107 32 L CA 1.459 56.237 54.840 -0.104 0.000 0.783 32 L CB -0.755 41.304 42.059 -0.000 0.000 0.919 32 L HN 0.210 nan 8.230 nan 0.000 0.442 33 D N 0.296 120.714 120.400 0.031 0.000 2.117 33 D HA -0.165 4.247 4.640 -0.380 0.000 0.198 33 D C 2.209 178.524 176.300 0.025 0.000 0.982 33 D CA 1.275 55.315 54.000 0.066 0.000 0.828 33 D CB 0.198 41.043 40.800 0.075 0.000 0.967 33 D HN 0.210 nan 8.370 nan 0.000 0.464 34 A N 0.506 123.292 122.820 -0.058 0.000 1.902 34 A HA 0.008 4.100 4.320 -0.380 0.000 0.217 34 A C 2.379 179.869 177.584 -0.156 0.000 1.181 34 A CA 2.146 54.122 52.037 -0.102 0.000 0.623 34 A CB -1.099 17.821 19.000 -0.133 0.000 0.818 34 A HN 0.336 nan 8.150 nan 0.000 0.443 35 A N -1.109 121.551 122.820 -0.267 0.000 1.933 35 A HA -0.148 3.944 4.320 -0.380 0.000 0.218 35 A C 2.004 179.551 177.584 -0.063 0.000 1.175 35 A CA 2.082 53.979 52.037 -0.232 0.000 0.628 35 A CB -0.797 18.001 19.000 -0.337 0.000 0.814 35 A HN 0.761 nan 8.150 nan 0.000 0.444 36 H N 0.020 119.041 119.070 -0.081 0.000 2.321 36 H HA -0.076 4.252 4.556 -0.381 0.000 0.300 36 H C 2.112 177.421 175.328 -0.031 0.000 1.087 36 H CA 2.369 58.401 56.048 -0.027 0.000 1.319 36 H CB -0.486 29.276 29.762 -0.001 0.000 1.379 36 H HN 0.358 nan 8.280 nan 0.000 0.501 37 T N 0.273 114.754 114.554 -0.121 0.000 2.720 37 T HA -0.150 3.972 4.350 -0.380 0.000 0.268 37 T C 2.216 176.822 174.700 -0.156 0.000 1.037 37 T CA 1.459 63.463 62.100 -0.160 0.000 1.144 37 T CB -0.733 68.100 68.868 -0.058 0.000 0.864 37 T HN 0.545 nan 8.240 nan 0.000 0.444 38 A N 1.364 124.112 122.820 -0.120 0.000 1.969 38 A HA 0.218 4.310 4.320 -0.380 0.000 0.218 38 A C 2.590 180.110 177.584 -0.106 0.000 1.169 38 A CA 1.610 53.587 52.037 -0.100 0.000 0.635 38 A CB -0.958 17.987 19.000 -0.093 0.000 0.810 38 A HN 0.504 nan 8.150 nan 0.000 0.445 39 A N -0.329 122.418 122.820 -0.123 0.000 2.125 39 A HA 0.218 4.310 4.320 -0.380 0.000 0.219 39 A C 2.235 179.746 177.584 -0.121 0.000 1.156 39 A CA 1.625 53.601 52.037 -0.102 0.000 0.671 39 A CB -0.664 18.295 19.000 -0.067 0.000 0.794 39 A HN 1.005 nan 8.150 nan 0.000 0.459 40 A N -1.013 121.709 122.820 -0.163 0.000 2.119 40 A HA 0.146 4.238 4.320 -0.380 0.000 0.216 40 A C 1.767 179.298 177.584 -0.089 0.000 1.152 40 A CA 1.342 53.298 52.037 -0.135 0.000 0.708 40 A CB -0.203 18.703 19.000 -0.158 0.000 0.805 40 A HN 0.345 nan 8.150 nan 0.000 0.460 41 S N -0.135 115.516 115.700 -0.082 0.000 2.601 41 S HA 0.378 4.620 4.470 -0.380 0.000 0.244 41 S C 0.216 174.781 174.600 -0.058 0.000 1.001 41 S CA -0.467 57.698 58.200 -0.060 0.000 0.984 41 S CB -0.274 62.896 63.200 -0.049 0.000 0.842 41 S HN 0.429 nan 8.310 nan 0.000 0.474 42 L N 2.261 123.441 121.223 -0.072 0.000 2.473 42 L HA 0.227 4.339 4.340 -0.380 0.000 0.268 42 L C -2.124 174.683 176.870 -0.105 0.000 1.215 42 L CA -1.807 52.982 54.840 -0.086 0.000 0.823 42 L CB -0.287 41.714 42.059 -0.097 0.000 1.099 42 L HN -0.013 nan 8.230 nan 0.000 0.483 43 P HA -0.029 nan 4.420 nan 0.000 0.266 43 P C 0.651 177.820 177.300 -0.219 0.000 1.195 43 P CA 0.187 63.156 63.100 -0.219 0.000 0.768 43 P CB 0.709 32.070 31.700 -0.565 0.000 0.838 44 G N 2.505 111.224 108.800 -0.136 0.000 2.469 44 G HA2 -0.332 3.400 3.960 -0.380 0.000 0.219 44 G HA3 -0.332 3.400 3.960 -0.380 0.000 0.219 44 G C 1.504 176.328 174.900 -0.127 0.000 1.150 44 G CA 0.951 45.992 45.100 -0.098 0.000 0.763 44 G HN 0.569 nan 8.290 nan 0.000 0.561 45 A N 0.202 122.912 122.820 -0.183 0.000 1.908 45 A HA 0.033 4.125 4.320 -0.380 0.000 0.218 45 A C 2.370 179.846 177.584 -0.180 0.000 1.181 45 A CA 1.799 53.739 52.037 -0.162 0.000 0.627 45 A CB -0.414 18.485 19.000 -0.168 0.000 0.818 45 A HN 0.455 nan 8.150 nan 0.000 0.445 46 L N -0.457 120.605 121.223 -0.269 0.000 2.044 46 L HA 0.054 4.166 4.340 -0.380 0.000 0.205 46 L C 2.710 179.501 176.870 -0.133 0.000 1.075 46 L CA 2.076 56.793 54.840 -0.205 0.000 0.747 46 L CB -0.919 40.994 42.059 -0.245 0.000 0.903 46 L HN 0.333 nan 8.230 nan 0.000 0.435 47 A N -1.431 121.314 122.820 -0.124 0.000 1.883 47 A HA -0.239 3.853 4.320 -0.380 0.000 0.217 47 A C 2.274 179.825 177.584 -0.055 0.000 1.186 47 A CA 2.499 54.488 52.037 -0.079 0.000 0.624 47 A CB -1.288 17.669 19.000 -0.071 0.000 0.822 47 A HN 0.513 nan 8.150 nan 0.000 0.444 48 T N 0.168 114.689 114.554 -0.056 0.000 2.708 48 T HA -0.012 4.110 4.350 -0.380 0.000 0.266 48 T C 2.244 176.932 174.700 -0.021 0.000 1.037 48 T CA 1.663 63.744 62.100 -0.032 0.000 1.146 48 T CB -0.491 68.358 68.868 -0.032 0.000 0.865 48 T HN 0.618 nan 8.240 nan 0.000 0.435 49 A N 1.166 123.963 122.820 -0.038 0.000 1.902 49 A HA -0.005 4.087 4.320 -0.380 0.000 0.217 49 A C 2.309 179.892 177.584 -0.002 0.000 1.181 49 A CA 1.267 53.288 52.037 -0.026 0.000 0.623 49 A CB -0.835 18.129 19.000 -0.061 0.000 0.818 49 A HN 0.477 nan 8.150 nan 0.000 0.443 50 L N -0.709 120.497 121.223 -0.028 0.000 2.056 50 L HA -0.161 3.951 4.340 -0.380 0.000 0.207 50 L C 2.093 178.983 176.870 0.034 0.000 1.078 50 L CA 1.376 56.209 54.840 -0.011 0.000 0.749 50 L CB -0.688 41.342 42.059 -0.049 0.000 0.901 50 L HN 0.263 nan 8.230 nan 0.000 0.433 51 D N -0.560 119.850 120.400 0.017 0.000 2.144 51 D HA -0.146 4.266 4.640 -0.380 0.000 0.199 51 D C 2.196 178.519 176.300 0.039 0.000 0.984 51 D CA 1.483 55.499 54.000 0.027 0.000 0.834 51 D CB -0.204 40.604 40.800 0.013 0.000 0.955 51 D HN 0.209 nan 8.370 nan 0.000 0.465 52 T N 0.111 114.691 114.554 0.044 0.000 2.737 52 T HA -0.122 4.000 4.350 -0.380 0.000 0.265 52 T C 1.722 176.462 174.700 0.066 0.000 1.038 52 T CA 0.584 62.712 62.100 0.045 0.000 1.144 52 T CB -0.454 68.440 68.868 0.043 0.000 0.866 52 T HN 0.147 nan 8.240 nan 0.000 0.434 53 F N 1.990 121.917 119.950 -0.038 0.000 2.171 53 F HA -0.057 4.237 4.527 -0.390 0.000 0.300 53 F C 2.226 178.028 175.800 0.003 0.000 1.090 53 F CA 1.208 59.185 58.000 -0.038 0.000 1.293 53 F CB -0.302 38.642 39.000 -0.094 0.000 1.013 53 F HN 0.150 nan 8.300 nan 0.000 0.486 54 N N -0.167 118.554 118.700 0.036 0.000 2.120 54 N HA -0.190 4.322 4.740 -0.380 0.000 0.188 54 N C 1.915 177.444 175.510 0.032 0.000 1.024 54 N CA 0.948 54.031 53.050 0.056 0.000 0.852 54 N CB -0.189 38.351 38.487 0.088 0.000 1.003 54 N HN 0.369 nan 8.380 nan 0.000 0.424 55 A N 0.396 123.220 122.820 0.007 0.000 1.930 55 A HA -0.014 4.078 4.320 -0.380 0.000 0.215 55 A C 1.572 179.142 177.584 -0.024 0.000 1.176 55 A CA 1.027 53.069 52.037 0.008 0.000 0.632 55 A CB -0.020 18.988 19.000 0.014 0.000 0.819 55 A HN 0.421 nan 8.150 nan 0.000 0.445 56 E N -1.528 118.629 120.200 -0.072 0.000 2.514 56 E HA 0.371 4.493 4.350 -0.380 0.000 0.215 56 E C 1.027 177.530 176.600 -0.162 0.000 0.946 56 E CA 0.099 56.449 56.400 -0.084 0.000 1.038 56 E CB 0.462 30.132 29.700 -0.050 0.000 1.069 56 E HN 0.626 nan 8.360 nan 0.000 0.503 57 G N 1.990 110.574 108.800 -0.360 0.000 2.601 57 G HA2 -0.280 3.452 3.960 -0.380 0.000 0.261 57 G HA3 -0.280 3.452 3.960 -0.380 0.000 0.261 57 G C 0.041 174.783 174.900 -0.263 0.000 1.289 57 G CA 0.006 44.752 45.100 -0.590 0.000 0.920 57 G HN 0.541 nan 8.290 nan 0.000 0.571 58 S N -2.203 113.461 115.700 -0.060 0.000 2.671 58 S HA 0.712 4.954 4.470 -0.380 0.000 0.277 58 S C 0.580 175.209 174.600 0.048 0.000 1.165 58 S CA 0.390 58.635 58.200 0.074 0.000 0.822 58 S CB 2.012 65.339 63.200 0.212 0.000 1.150 58 S HN 0.720 nan 8.310 nan 0.000 0.479 59 E N 1.263 121.483 120.200 0.032 0.000 2.106 59 E HA -0.109 4.013 4.350 -0.380 0.000 0.192 59 E C 1.046 177.677 176.600 0.051 0.000 0.984 59 E CA 1.824 58.237 56.400 0.022 0.000 0.806 59 E CB -0.409 29.298 29.700 0.011 0.000 0.750 59 E HN 0.877 nan 8.360 nan 0.000 0.458 60 D N -1.018 119.423 120.400 0.067 0.000 2.339 60 D HA 0.065 4.477 4.640 -0.380 0.000 0.217 60 D C 1.256 177.714 176.300 0.263 0.000 1.050 60 D CA 0.729 54.805 54.000 0.127 0.000 0.856 60 D CB -0.023 40.824 40.800 0.078 0.000 0.922 60 D HN 0.145 nan 8.370 nan 0.000 0.518 61 G N 0.728 109.671 108.800 0.239 0.000 2.155 61 G HA2 -0.267 3.465 3.960 -0.380 0.000 0.257 61 G HA3 -0.267 3.465 3.960 -0.380 0.000 0.257 61 G C 0.122 175.328 174.900 0.510 0.000 0.983 61 G CA 0.698 45.999 45.100 0.335 0.000 0.676 61 G HN 0.912 nan 8.290 nan 0.000 0.528 62 H N -2.797 116.429 119.070 0.260 0.000 3.037 62 H HA 0.705 5.037 4.556 -0.373 0.000 0.355 62 H C -1.793 173.319 175.328 -0.360 0.000 1.263 62 H CA -1.318 54.731 56.048 0.003 0.000 1.129 62 H CB 1.507 31.260 29.762 -0.016 0.000 1.861 62 H HN 0.615 nan 8.280 nan 0.000 0.546 63 L N 2.329 123.138 121.223 -0.690 0.000 2.372 63 L HA 0.416 4.528 4.340 -0.380 0.000 0.274 63 L C -1.690 174.980 176.870 -0.334 0.000 0.988 63 L CA -0.774 53.649 54.840 -0.695 0.000 0.833 63 L CB 1.404 42.788 42.059 -1.125 0.000 1.236 63 L HN 0.589 nan 8.230 nan 0.000 0.410 64 L N 6.078 127.194 121.223 -0.178 0.000 2.272 64 L HA 0.567 4.679 4.340 -0.380 0.000 0.289 64 L C -1.301 175.514 176.870 -0.092 0.000 1.032 64 L CA -0.127 54.667 54.840 -0.076 0.000 0.810 64 L CB 1.086 43.156 42.059 0.018 0.000 1.205 64 L HN 0.591 nan 8.230 nan 0.000 0.422 65 L N 5.825 126.996 121.223 -0.087 0.000 2.255 65 L HA 0.540 4.651 4.340 -0.380 0.000 0.289 65 L C 0.092 176.941 176.870 -0.035 0.000 1.046 65 L CA -0.430 54.370 54.840 -0.067 0.000 0.816 65 L CB 0.980 42.994 42.059 -0.076 0.000 1.197 65 L HN 0.652 nan 8.230 nan 0.000 0.427 66 R N 1.967 122.456 120.500 -0.019 0.000 2.604 66 R HA 0.588 4.700 4.340 -0.380 0.000 0.287 66 R C 0.788 177.090 176.300 0.002 0.000 0.970 66 R CA 0.395 56.492 56.100 -0.006 0.000 0.946 66 R CB 1.554 31.854 30.300 0.001 0.000 1.127 66 R HN 0.751 nan 8.270 nan 0.000 0.473 67 G N 2.934 111.735 108.800 0.001 0.000 2.147 67 G HA2 -0.255 3.477 3.960 -0.380 0.000 0.244 67 G HA3 -0.255 3.477 3.960 -0.380 0.000 0.244 67 G C -0.066 174.839 174.900 0.009 0.000 1.005 67 G CA 0.183 45.286 45.100 0.005 0.000 0.713 67 G HN 0.411 nan 8.290 nan 0.000 0.515 68 L N 1.183 122.408 121.223 0.003 0.000 2.472 68 L HA 0.351 4.463 4.340 -0.380 0.000 0.260 68 L C -0.988 175.880 176.870 -0.003 0.000 1.209 68 L CA -1.824 53.019 54.840 0.004 0.000 0.817 68 L CB 0.172 42.227 42.059 -0.007 0.000 1.106 68 L HN 0.012 nan 8.230 nan 0.000 0.479 69 P HA 0.096 nan 4.420 nan 0.000 0.269 69 P C -0.894 176.391 177.300 -0.025 0.000 1.209 69 P CA 0.077 63.171 63.100 -0.010 0.000 0.776 69 P CB 1.659 33.355 31.700 -0.006 0.000 0.876 70 V N 1.628 121.525 119.914 -0.030 0.000 3.048 70 V HA 0.219 4.111 4.120 -0.380 0.000 0.303 70 V C -0.700 175.371 176.094 -0.039 0.000 1.214 70 V CA -0.839 61.434 62.300 -0.045 0.000 0.984 70 V CB 2.309 34.105 31.823 -0.047 0.000 1.054 70 V HN 0.415 nan 8.190 nan 0.000 0.430 71 E N 2.779 122.950 120.200 -0.048 0.000 2.422 71 E HA 0.516 4.638 4.350 -0.380 0.000 0.260 71 E C 0.439 177.027 176.600 -0.020 0.000 1.108 71 E CA 0.699 57.080 56.400 -0.032 0.000 0.943 71 E CB 0.620 30.300 29.700 -0.033 0.000 0.961 71 E HN 1.048 nan 8.360 nan 0.000 0.443 72 A N 1.644 124.459 122.820 -0.009 0.000 2.483 72 A HA -0.018 4.073 4.320 -0.380 0.000 0.238 72 A C 0.938 178.526 177.584 0.007 0.000 1.070 72 A CA 0.136 52.173 52.037 -0.001 0.000 0.770 72 A CB 0.138 19.139 19.000 0.003 0.000 1.008 72 A HN 0.826 nan 8.150 nan 0.000 0.497 73 D N 1.778 122.185 120.400 0.011 0.000 2.158 73 D HA -0.139 4.273 4.640 -0.380 0.000 0.197 73 D C 1.878 178.203 176.300 0.042 0.000 0.995 73 D CA 2.202 56.218 54.000 0.027 0.000 0.846 73 D CB -0.012 40.801 40.800 0.022 0.000 0.941 73 D HN 0.623 nan 8.370 nan 0.000 0.456 74 A N -0.207 122.632 122.820 0.032 0.000 2.121 74 A HA -0.104 3.988 4.320 -0.380 0.000 0.218 74 A C 1.534 179.141 177.584 0.038 0.000 1.154 74 A CA 1.387 53.445 52.037 0.036 0.000 0.679 74 A CB -0.129 18.887 19.000 0.026 0.000 0.795 74 A HN 0.171 nan 8.150 nan 0.000 0.458 75 D N -0.788 119.632 120.400 0.033 0.000 2.360 75 D HA 0.205 4.617 4.640 -0.380 0.000 0.210 75 D C 0.409 176.736 176.300 0.046 0.000 1.047 75 D CA 0.105 54.124 54.000 0.031 0.000 0.854 75 D CB 0.105 40.914 40.800 0.015 0.000 0.936 75 D HN 0.366 nan 8.370 nan 0.000 0.514 76 L N 1.256 122.520 121.223 0.067 0.000 2.418 76 L HA 0.283 4.395 4.340 -0.380 0.000 0.265 76 L C -1.790 175.191 176.870 0.185 0.000 1.143 76 L CA -1.660 53.250 54.840 0.117 0.000 0.809 76 L CB 0.433 42.577 42.059 0.141 0.000 1.124 76 L HN -0.243 nan 8.230 nan 0.000 0.456 77 P HA 0.080 nan 4.420 nan 0.000 0.274 77 P C -0.624 176.798 177.300 0.203 0.000 1.260 77 P CA -0.416 62.815 63.100 0.220 0.000 0.793 77 P CB 0.311 32.171 31.700 0.266 0.000 1.048 78 T N 0.849 115.437 114.554 0.057 0.000 2.940 78 T HA 0.076 4.198 4.350 -0.380 0.000 0.309 78 T C 0.231 174.813 174.700 -0.197 0.000 1.056 78 T CA 0.202 62.293 62.100 -0.015 0.000 1.137 78 T CB -0.419 68.422 68.868 -0.045 0.000 0.976 78 T HN 0.301 nan 8.240 nan 0.000 0.547 79 T N 5.995 120.416 114.554 -0.223 0.000 2.908 79 T HA 0.126 4.247 4.350 -0.380 0.000 0.301 79 T C -1.955 172.310 174.700 -0.724 0.000 1.019 79 T CA -0.725 61.016 62.100 -0.598 0.000 1.152 79 T CB 0.117 68.846 68.868 -0.232 0.000 0.966 79 T HN 0.372 nan 8.240 nan 0.000 0.540 80 P HA 0.068 nan 4.420 nan 0.000 0.267 80 P C 0.304 176.984 177.300 -1.033 0.000 1.201 80 P CA -0.077 62.457 63.100 -0.943 0.000 0.775 80 P CB 0.462 31.557 31.700 -1.008 0.000 0.854 81 S N -1.049 114.226 115.700 -0.708 0.000 2.666 81 S HA 0.315 4.557 4.470 -0.380 0.000 0.239 81 S C 0.237 174.672 174.600 -0.275 0.000 1.031 81 S CA -0.027 57.904 58.200 -0.449 0.000 1.015 81 S CB -0.268 62.819 63.200 -0.189 0.000 0.981 81 S HN 0.518 nan 8.310 nan 0.000 0.547 82 S N 0.089 115.590 115.700 -0.332 0.000 2.625 82 S HA 0.765 5.007 4.470 -0.380 0.000 0.271 82 S C -0.943 173.690 174.600 0.055 0.000 1.161 82 S CA -0.475 57.711 58.200 -0.023 0.000 0.820 82 S CB 1.589 64.764 63.200 -0.041 0.000 1.137 82 S HN 0.250 nan 8.310 nan 0.000 0.470 83 T N 1.595 116.224 114.554 0.124 0.000 2.916 83 T HA 0.754 4.875 4.350 -0.380 0.000 0.305 83 T C -2.824 171.906 174.700 0.050 0.000 1.119 83 T CA -1.156 61.013 62.100 0.114 0.000 1.008 83 T CB 1.083 70.039 68.868 0.146 0.000 1.129 83 T HN 0.777 nan 8.240 nan 0.000 0.480 84 P HA 0.603 nan 4.420 nan 0.000 0.277 84 P C -0.811 176.524 177.300 0.059 0.000 1.271 84 P CA -0.624 62.513 63.100 0.061 0.000 0.795 84 P CB 0.392 32.124 31.700 0.052 0.000 1.101 85 A N 1.059 123.930 122.820 0.084 0.000 2.351 85 A HA 0.467 4.559 4.320 -0.380 0.000 0.257 85 A C -2.053 175.552 177.584 0.035 0.000 1.087 85 A CA -1.143 50.933 52.037 0.065 0.000 0.798 85 A CB -1.370 17.696 19.000 0.111 0.000 1.033 85 A HN 0.414 nan 8.150 nan 0.000 0.488 86 P HA 0.055 nan 4.420 nan 0.000 0.265 86 P C 0.622 177.920 177.300 -0.003 0.000 1.193 86 P CA 0.052 63.154 63.100 0.003 0.000 0.765 86 P CB 0.594 32.291 31.700 -0.005 0.000 0.823 87 E N 2.615 122.812 120.200 -0.006 0.000 2.204 87 E HA -0.209 3.913 4.350 -0.380 0.000 0.195 87 E C 0.708 177.285 176.600 -0.037 0.000 0.990 87 E CA 1.071 57.460 56.400 -0.019 0.000 0.821 87 E CB 0.056 29.750 29.700 -0.010 0.000 0.750 87 E HN 0.523 nan 8.360 nan 0.000 0.477 88 D N 0.030 120.413 120.400 -0.028 0.000 2.340 88 D HA -0.094 4.318 4.640 -0.380 0.000 0.220 88 D C 0.605 176.881 176.300 -0.039 0.000 1.039 88 D CA -0.131 53.850 54.000 -0.032 0.000 0.866 88 D CB -0.267 40.522 40.800 -0.018 0.000 0.913 88 D HN -0.014 nan 8.370 nan 0.000 0.523 89 R N 1.475 121.951 120.500 -0.041 0.000 2.522 89 R HA 0.045 4.157 4.340 -0.380 0.000 0.284 89 R C 0.052 176.311 176.300 -0.068 0.000 1.032 89 R CA -0.049 56.031 56.100 -0.034 0.000 1.049 89 R CB 0.580 30.876 30.300 -0.006 0.000 0.956 89 R HN -0.093 nan 8.270 nan 0.000 0.422 90 S N 3.473 119.145 115.700 -0.047 0.000 2.572 90 S HA 0.030 4.272 4.470 -0.380 0.000 0.279 90 S C -0.048 174.490 174.600 -0.104 0.000 1.341 90 S CA -0.725 57.436 58.200 -0.065 0.000 1.043 90 S CB 0.425 63.605 63.200 -0.033 0.000 0.887 90 S HN 0.461 nan 8.310 nan 0.000 0.516 91 L N 5.823 126.964 121.223 -0.137 0.000 2.540 91 L HA 0.263 4.375 4.340 -0.380 0.000 0.276 91 L C -0.693 176.090 176.870 -0.146 0.000 1.212 91 L CA 0.845 55.573 54.840 -0.186 0.000 0.893 91 L CB -0.206 41.777 42.059 -0.127 0.000 1.138 91 L HN 0.607 nan 8.230 nan 0.000 0.491 92 L N 5.085 126.180 121.223 -0.212 0.000 2.343 92 L HA 0.336 4.448 4.340 -0.380 0.000 0.275 92 L C 1.527 178.276 176.870 -0.201 0.000 1.056 92 L CA -0.573 54.138 54.840 -0.214 0.000 0.804 92 L CB 1.386 43.247 42.059 -0.330 0.000 1.203 92 L HN 0.707 nan 8.230 nan 0.000 0.440 93 T N 0.970 115.436 114.554 -0.147 0.000 2.720 93 T HA -0.168 3.954 4.350 -0.380 0.000 0.268 93 T C 1.835 176.467 174.700 -0.114 0.000 1.037 93 T CA 1.498 63.539 62.100 -0.099 0.000 1.144 93 T CB -0.078 68.747 68.868 -0.071 0.000 0.864 93 T HN 0.467 nan 8.240 nan 0.000 0.444 94 M N 0.918 120.408 119.600 -0.182 0.000 2.229 94 M HA -0.044 4.208 4.480 -0.380 0.000 0.264 94 M C 2.168 178.374 176.300 -0.157 0.000 1.063 94 M CA 1.368 56.574 55.300 -0.156 0.000 1.114 94 M CB -0.770 31.742 32.600 -0.145 0.000 1.387 94 M HN 0.414 nan 8.290 nan 0.000 0.420 95 E N 0.448 120.470 120.200 -0.297 0.000 2.106 95 E HA -0.100 4.021 4.350 -0.380 0.000 0.192 95 E C 2.118 178.769 176.600 0.085 0.000 0.984 95 E CA 1.141 57.452 56.400 -0.147 0.000 0.806 95 E CB -0.087 29.312 29.700 -0.501 0.000 0.750 95 E HN 0.488 nan 8.360 nan 0.000 0.458 96 A N 1.242 124.085 122.820 0.039 0.000 1.902 96 A HA -0.183 3.908 4.320 -0.380 0.000 0.217 96 A C 2.139 179.779 177.584 0.094 0.000 1.181 96 A CA 1.200 53.313 52.037 0.126 0.000 0.623 96 A CB -0.275 18.760 19.000 0.058 0.000 0.818 96 A HN 0.110 nan 8.150 nan 0.000 0.443 97 M N -0.420 119.209 119.600 0.049 0.000 2.117 97 M HA -0.053 4.199 4.480 -0.380 0.000 0.262 97 M C 2.127 178.476 176.300 0.082 0.000 1.065 97 M CA 1.239 56.562 55.300 0.039 0.000 1.114 97 M CB -1.411 31.194 32.600 0.008 0.000 1.361 97 M HN 0.385 nan 8.290 nan 0.000 0.408 98 L N -0.642 120.667 121.223 0.142 0.000 2.191 98 L HA -0.124 3.988 4.340 -0.380 0.000 0.212 98 L C 2.573 179.634 176.870 0.317 0.000 1.103 98 L CA 1.065 56.020 54.840 0.193 0.000 0.769 98 L CB -1.089 41.117 42.059 0.246 0.000 0.908 98 L HN 0.384 nan 8.230 nan 0.000 0.438 99 G N 0.002 109.001 108.800 0.331 0.000 2.394 99 G HA2 -0.156 3.576 3.960 -0.380 0.000 0.214 99 G HA3 -0.156 3.576 3.960 -0.380 0.000 0.214 99 G C 1.588 176.575 174.900 0.144 0.000 1.176 99 G CA 0.368 45.616 45.100 0.246 0.000 0.786 99 G HN 0.194 nan 8.290 nan 0.000 0.533 100 L N 0.174 121.436 121.223 0.066 0.000 2.005 100 L HA -0.064 4.048 4.340 -0.380 0.000 0.207 100 L C 3.000 179.894 176.870 0.040 0.000 1.072 100 L CA 0.585 55.438 54.840 0.022 0.000 0.744 100 L CB -0.688 41.364 42.059 -0.011 0.000 0.895 100 L HN 0.067 nan 8.230 nan 0.000 0.433 101 V N 0.299 120.232 119.914 0.033 0.000 2.343 101 V HA -0.198 3.694 4.120 -0.380 0.000 0.247 101 V C 2.633 178.728 176.094 0.002 0.000 1.051 101 V CA 1.998 64.295 62.300 -0.005 0.000 1.036 101 V CB -1.318 30.486 31.823 -0.032 0.000 0.654 101 V HN 0.582 nan 8.190 nan 0.000 0.451 102 G N -0.194 108.633 108.800 0.044 0.000 2.446 102 G HA2 -0.242 3.490 3.960 -0.380 0.000 0.217 102 G HA3 -0.242 3.490 3.960 -0.380 0.000 0.217 102 G C 1.703 176.621 174.900 0.029 0.000 1.168 102 G CA 0.461 45.520 45.100 -0.067 0.000 0.771 102 G HN 0.293 nan 8.290 nan 0.000 0.551 103 R N 0.061 120.701 120.500 0.233 0.000 2.148 103 R HA 0.063 4.175 4.340 -0.380 0.000 0.227 103 R C 2.472 178.878 176.300 0.176 0.000 1.103 103 R CA 0.796 57.037 56.100 0.234 0.000 0.983 103 R CB -0.498 29.963 30.300 0.268 0.000 0.874 103 R HN 0.305 nan 8.270 nan 0.000 0.451 104 R N 0.771 121.328 120.500 0.096 0.000 2.096 104 R HA 0.009 4.121 4.340 -0.380 0.000 0.235 104 R C 2.036 178.372 176.300 0.059 0.000 1.127 104 R CA 1.218 57.354 56.100 0.060 0.000 0.968 104 R CB -0.404 29.899 30.300 0.005 0.000 0.861 104 R HN 0.193 nan 8.270 nan 0.000 0.440 105 L N -1.820 119.425 121.223 0.037 0.000 2.162 105 L HA 0.278 4.390 4.340 -0.380 0.000 0.205 105 L C 1.331 178.266 176.870 0.109 0.000 1.086 105 L CA 0.614 55.485 54.840 0.051 0.000 0.778 105 L CB -0.097 41.944 42.059 -0.030 0.000 0.928 105 L HN 0.464 nan 8.230 nan 0.000 0.446 106 G N -0.861 107.986 108.800 0.078 0.000 2.498 106 G HA2 0.251 3.983 3.960 -0.380 0.000 0.181 106 G HA3 0.251 3.983 3.960 -0.380 0.000 0.181 106 G C -1.737 173.190 174.900 0.045 0.000 1.169 106 G CA -0.823 44.319 45.100 0.068 0.000 0.992 106 G HN -0.119 nan 8.290 nan 0.000 0.490 107 L N 2.083 123.327 121.223 0.034 0.000 2.298 107 L HA 0.431 4.543 4.340 -0.380 0.000 0.284 107 L C 0.041 176.941 176.870 0.049 0.000 1.013 107 L CA -0.982 53.901 54.840 0.072 0.000 0.824 107 L CB 1.262 43.360 42.059 0.065 0.000 1.221 107 L HN 0.504 nan 8.230 nan 0.000 0.418 108 H N 2.363 121.455 119.070 0.037 0.000 3.001 108 H HA 0.110 4.439 4.556 -0.378 0.000 0.334 108 H C -0.438 174.901 175.328 0.018 0.000 1.034 108 H CA 0.348 56.403 56.048 0.012 0.000 1.420 108 H CB 0.759 30.502 29.762 -0.031 0.000 1.405 108 H HN 0.499 nan 8.280 nan 0.000 0.593 109 T N 2.360 116.988 114.554 0.124 0.000 2.921 109 T HA 0.369 4.491 4.350 -0.380 0.000 0.297 109 T C 0.511 175.246 174.700 0.058 0.000 1.013 109 T CA -0.809 61.308 62.100 0.028 0.000 0.990 109 T CB 1.900 70.737 68.868 -0.052 0.000 1.023 109 T HN 0.750 nan 8.240 nan 0.000 0.447 110 G N 1.001 109.777 108.800 -0.039 0.000 2.437 110 G HA2 0.626 4.358 3.960 -0.380 0.000 0.319 110 G HA3 0.626 4.358 3.960 -0.380 0.000 0.319 110 G C -1.648 173.150 174.900 -0.170 0.000 1.158 110 G CA -0.510 44.646 45.100 0.092 0.000 0.899 110 G HN 0.643 nan 8.290 nan 0.000 0.502 111 Y N 0.121 120.596 120.300 0.292 0.000 2.338 111 Y HA 0.328 4.663 4.550 -0.358 0.000 0.328 111 Y C 1.416 177.495 175.900 0.299 0.000 0.965 111 Y CA -0.844 57.453 58.100 0.329 0.000 1.208 111 Y CB 2.264 40.980 38.460 0.427 0.000 1.132 111 Y HN 0.714 nan 8.280 nan 0.000 0.469 112 R N 1.502 122.194 120.500 0.320 0.000 2.159 112 R HA -0.261 3.851 4.340 -0.380 0.000 0.252 112 R C 0.826 177.229 176.300 0.173 0.000 1.144 112 R CA 2.528 58.762 56.100 0.224 0.000 0.961 112 R CB 0.129 30.555 30.300 0.211 0.000 0.877 112 R HN 0.738 nan 8.270 nan 0.000 0.444 113 E N -0.608 119.705 120.200 0.188 0.000 2.481 113 E HA 0.071 4.193 4.350 -0.380 0.000 0.195 113 E C -0.475 175.988 176.600 -0.228 0.000 1.047 113 E CA 0.178 56.554 56.400 -0.040 0.000 0.867 113 E CB 0.153 29.797 29.700 -0.094 0.000 0.858 113 E HN 0.177 nan 8.360 nan 0.000 0.513 114 L N 1.016 122.173 121.223 -0.110 0.000 2.296 114 L HA 0.358 4.470 4.340 -0.380 0.000 0.286 114 L C -0.359 176.489 176.870 -0.036 0.000 1.023 114 L CA -0.455 54.310 54.840 -0.125 0.000 0.812 114 L CB 0.747 42.840 42.059 0.057 0.000 1.223 114 L HN -0.053 nan 8.230 nan 0.000 0.421 115 R N 3.435 123.849 120.500 -0.144 0.000 3.322 115 R HA -0.205 3.907 4.340 -0.380 0.000 0.253 115 R C 0.517 176.789 176.300 -0.046 0.000 0.987 115 R CA 0.857 56.853 56.100 -0.174 0.000 0.666 115 R CB -2.614 27.380 30.300 -0.509 0.000 1.072 115 R HN 0.881 nan 8.270 nan 0.000 0.447 116 S N -2.685 113.004 115.700 -0.018 0.000 3.445 116 S HA -0.241 4.001 4.470 -0.380 0.000 0.319 116 S C 1.139 175.779 174.600 0.066 0.000 1.209 116 S CA 1.985 60.197 58.200 0.020 0.000 0.934 116 S CB -1.353 61.859 63.200 0.019 0.000 0.999 116 S HN 1.538 nan 8.310 nan 0.000 0.582 117 G N 0.141 109.005 108.800 0.107 0.000 2.148 117 G HA2 -0.311 3.421 3.960 -0.380 0.000 0.254 117 G HA3 -0.311 3.421 3.960 -0.380 0.000 0.254 117 G C 0.207 175.213 174.900 0.178 0.000 0.981 117 G CA 0.963 46.155 45.100 0.154 0.000 0.670 117 G HN 1.710 nan 8.290 nan 0.000 0.528 118 T N -2.814 111.864 114.554 0.206 0.000 2.828 118 T HA 0.599 4.721 4.350 -0.380 0.000 0.290 118 T C 1.412 176.315 174.700 0.340 0.000 1.019 118 T CA 0.078 62.322 62.100 0.240 0.000 1.031 118 T CB 2.203 71.213 68.868 0.237 0.000 1.001 118 T HN 0.442 nan 8.240 nan 0.000 0.531 119 V N -0.001 120.047 119.914 0.224 0.000 2.672 119 V HA 0.161 4.053 4.120 -0.380 0.000 0.242 119 V C 0.143 176.184 176.094 -0.088 0.000 1.059 119 V CA 0.530 62.881 62.300 0.084 0.000 1.081 119 V CB -0.517 31.338 31.823 0.054 0.000 0.752 119 V HN 0.836 nan 8.190 nan 0.000 0.472 120 Y N 0.812 121.158 120.300 0.077 0.000 2.383 120 Y HA 0.419 4.743 4.550 -0.376 0.000 0.344 120 Y C 0.327 176.388 175.900 0.268 0.000 0.986 120 Y CA -0.249 57.900 58.100 0.081 0.000 1.175 120 Y CB 0.315 38.819 38.460 0.073 0.000 1.152 120 Y HN 0.310 nan 8.280 nan 0.000 0.511 121 H N 2.590 121.781 119.070 0.201 0.000 2.481 121 H HA 0.220 4.544 4.556 -0.386 0.000 0.333 121 H C -0.932 174.557 175.328 0.270 0.000 1.066 121 H CA -1.295 54.869 56.048 0.194 0.000 1.209 121 H CB 1.227 31.043 29.762 0.089 0.000 1.445 121 H HN 0.579 nan 8.280 nan 0.000 0.488 122 D N 3.257 123.935 120.400 0.463 0.000 2.308 122 D HA 0.083 4.495 4.640 -0.380 0.000 0.251 122 D C -0.241 176.289 176.300 0.384 0.000 1.127 122 D CA -0.081 54.227 54.000 0.513 0.000 0.876 122 D CB 2.221 43.347 40.800 0.544 0.000 1.176 122 D HN 0.166 nan 8.370 nan 0.000 0.446 123 V N 4.592 124.695 119.914 0.316 0.000 2.293 123 V HA 0.276 4.168 4.120 -0.380 0.000 0.275 123 V C -0.676 175.530 176.094 0.188 0.000 1.021 123 V CA -0.611 61.770 62.300 0.134 0.000 0.815 123 V CB -0.286 31.613 31.823 0.128 0.000 1.025 123 V HN 0.396 nan 8.190 nan 0.000 0.448 124 Y N 4.496 124.873 120.300 0.129 0.000 2.588 124 Y HA 0.882 5.209 4.550 -0.373 0.000 0.343 124 Y C -2.994 173.019 175.900 0.188 0.000 1.065 124 Y CA -3.506 54.669 58.100 0.125 0.000 1.038 124 Y CB 1.590 40.034 38.460 -0.026 0.000 1.297 124 Y HN 0.352 nan 8.280 nan 0.000 0.467 125 P HA 0.266 nan 4.420 nan 0.000 0.278 125 P C -0.807 176.802 177.300 0.515 0.000 1.238 125 P CA -0.173 63.114 63.100 0.312 0.000 0.794 125 P CB 1.972 33.797 31.700 0.208 0.000 0.955 126 S N 2.281 118.212 115.700 0.385 0.000 2.547 126 S HA 0.582 4.824 4.470 -0.380 0.000 0.281 126 S C -2.825 171.863 174.600 0.146 0.000 1.118 126 S CA -1.836 56.549 58.200 0.310 0.000 0.947 126 S CB 0.763 64.074 63.200 0.186 0.000 1.053 126 S HN 0.174 nan 8.310 nan 0.000 0.482 127 P HA 0.254 nan 4.420 nan 0.000 0.266 127 P C 0.682 177.917 177.300 -0.108 0.000 1.195 127 P CA 0.964 63.882 63.100 -0.304 0.000 0.768 127 P CB 0.336 31.642 31.700 -0.655 0.000 0.838 128 G N 1.728 110.500 108.800 -0.047 0.000 2.179 128 G HA2 -0.174 3.558 3.960 -0.380 0.000 0.257 128 G HA3 -0.174 3.558 3.960 -0.380 0.000 0.257 128 G C 0.488 175.391 174.900 0.006 0.000 1.010 128 G CA -0.047 45.037 45.100 -0.026 0.000 0.736 128 G HN 0.848 nan 8.290 nan 0.000 0.513 129 A N 0.240 123.078 122.820 0.029 0.000 2.531 129 A HA 0.421 4.513 4.320 -0.380 0.000 0.236 129 A C 0.864 178.488 177.584 0.068 0.000 1.062 129 A CA 0.360 52.427 52.037 0.050 0.000 0.760 129 A CB 0.114 19.145 19.000 0.051 0.000 0.995 129 A HN 0.879 nan 8.150 nan 0.000 0.501 130 H N 1.614 120.684 119.070 0.000 0.000 2.815 130 H HA 0.004 4.329 4.556 -0.386 0.000 0.350 130 H C 1.475 176.820 175.328 0.027 0.000 1.080 130 H CA 1.097 57.157 56.048 0.021 0.000 1.433 130 H CB 0.492 30.235 29.762 -0.031 0.000 1.432 130 H HN 0.973 nan 8.280 nan 0.000 0.592 131 H N 2.938 121.810 119.070 -0.331 0.000 2.489 131 H HA 0.003 4.334 4.556 -0.375 0.000 0.293 131 H C 0.573 175.925 175.328 0.040 0.000 1.066 131 H CA 1.058 57.032 56.048 -0.123 0.000 1.305 131 H CB 0.021 29.678 29.762 -0.175 0.000 1.386 131 H HN 0.367 nan 8.280 nan 0.000 0.551 132 L N 2.410 123.509 121.223 -0.207 0.000 2.956 132 L HA 0.332 4.444 4.340 -0.380 0.000 0.232 132 L C -0.328 176.510 176.870 -0.054 0.000 1.291 132 L CA -0.590 54.148 54.840 -0.169 0.000 1.122 132 L CB 0.173 42.074 42.059 -0.262 0.000 1.461 132 L HN 0.417 nan 8.230 nan 0.000 0.470 133 S N -2.643 113.050 115.700 -0.013 0.000 2.556 133 S HA 0.251 4.493 4.470 -0.380 0.000 0.271 133 S C 0.768 175.366 174.600 -0.004 0.000 1.135 133 S CA -0.133 58.053 58.200 -0.024 0.000 0.858 133 S CB 1.780 64.976 63.200 -0.007 0.000 1.114 133 S HN 0.253 nan 8.310 nan 0.000 0.468 134 S N 0.321 116.018 115.700 -0.006 0.000 2.500 134 S HA -0.067 4.175 4.470 -0.380 0.000 0.239 134 S C 0.858 175.452 174.600 -0.011 0.000 0.989 134 S CA 0.998 59.212 58.200 0.025 0.000 0.951 134 S CB -0.727 62.492 63.200 0.031 0.000 0.759 134 S HN 0.805 nan 8.310 nan 0.000 0.523 135 E N 1.933 122.100 120.200 -0.055 0.000 2.502 135 E HA 0.032 4.154 4.350 -0.380 0.000 0.194 135 E C 0.548 177.162 176.600 0.023 0.000 1.062 135 E CA 0.458 56.817 56.400 -0.068 0.000 0.867 135 E CB -0.037 29.611 29.700 -0.088 0.000 0.888 135 E HN 0.787 nan 8.360 nan 0.000 0.510 136 T N -1.455 113.120 114.554 0.035 0.000 2.813 136 T HA 0.189 4.311 4.350 -0.380 0.000 0.297 136 T C 1.057 175.721 174.700 -0.059 0.000 1.036 136 T CA -0.022 62.086 62.100 0.014 0.000 1.044 136 T CB 1.618 70.505 68.868 0.032 0.000 0.993 136 T HN 0.065 nan 8.240 nan 0.000 0.535 137 S N 0.140 115.707 115.700 -0.223 0.000 4.403 137 S HA 0.165 4.407 4.470 -0.380 0.000 0.183 137 S C 1.401 175.736 174.600 -0.442 0.000 1.070 137 S CA -0.443 57.319 58.200 -0.731 0.000 1.145 137 S CB -0.246 62.299 63.200 -1.092 0.000 1.585 137 S HN 0.674 nan 8.310 nan 0.000 0.634 138 E N 1.795 121.829 120.200 -0.277 0.000 2.347 138 E HA 0.078 4.200 4.350 -0.380 0.000 0.196 138 E C -0.279 176.286 176.600 -0.059 0.000 1.008 138 E CA 0.868 57.186 56.400 -0.137 0.000 0.852 138 E CB -0.048 29.600 29.700 -0.087 0.000 0.783 138 E HN 0.471 nan 8.360 nan 0.000 0.505 139 T N 1.931 116.459 114.554 -0.043 0.000 2.767 139 T HA 0.228 4.350 4.350 -0.380 0.000 0.288 139 T C -0.146 174.565 174.700 0.018 0.000 0.963 139 T CA -0.613 61.485 62.100 -0.004 0.000 1.019 139 T CB 1.136 70.012 68.868 0.013 0.000 0.923 139 T HN -0.006 nan 8.240 nan 0.000 0.468 140 L N 4.407 125.643 121.223 0.023 0.000 2.578 140 L HA 0.212 4.324 4.340 -0.380 0.000 0.279 140 L C -0.348 176.549 176.870 0.046 0.000 1.227 140 L CA -0.062 54.796 54.840 0.030 0.000 0.900 140 L CB 0.092 42.154 42.059 0.006 0.000 1.144 140 L HN 0.544 nan 8.230 nan 0.000 0.496 141 L N 5.873 127.135 121.223 0.064 0.000 2.270 141 L HA 0.375 4.486 4.340 -0.380 0.000 0.286 141 L C 0.154 177.080 176.870 0.094 0.000 1.059 141 L CA 0.172 55.063 54.840 0.086 0.000 0.839 141 L CB 0.274 42.408 42.059 0.126 0.000 1.221 141 L HN 0.728 nan 8.230 nan 0.000 0.431 142 E N 3.063 123.314 120.200 0.085 0.000 2.409 142 E HA 0.064 4.185 4.350 -0.380 0.000 0.257 142 E C -0.504 176.235 176.600 0.233 0.000 1.150 142 E CA -0.501 55.947 56.400 0.080 0.000 0.942 142 E CB 0.404 30.156 29.700 0.086 0.000 0.979 142 E HN 0.320 nan 8.360 nan 0.000 0.447 143 F N 2.678 122.718 119.950 0.150 0.000 2.604 143 F HA -0.066 4.189 4.527 -0.454 0.000 0.393 143 F C 0.855 176.726 175.800 0.118 0.000 1.043 143 F CA 0.686 58.759 58.000 0.123 0.000 1.227 143 F CB -0.309 38.844 39.000 0.255 0.000 1.016 143 F HN 0.313 nan 8.300 nan 0.000 0.556 144 H N 0.013 119.139 119.070 0.093 0.000 2.974 144 H HA 0.377 4.828 4.556 -0.175 0.000 0.366 144 H C -1.216 174.045 175.328 -0.111 0.000 1.155 144 H CA -1.039 54.983 56.048 -0.044 0.000 1.186 144 H CB 0.851 30.575 29.762 -0.063 0.000 1.799 144 H HN 0.305 nan 8.280 nan 0.000 0.541 145 T N 2.491 117.066 114.554 0.036 0.000 2.743 145 T HA 0.087 4.209 4.350 -0.380 0.000 0.293 145 T C 0.324 175.096 174.700 0.119 0.000 0.945 145 T CA -0.438 61.708 62.100 0.077 0.000 1.030 145 T CB 0.925 69.869 68.868 0.126 0.000 0.912 145 T HN 0.541 nan 8.240 nan 0.000 0.483 146 E N 3.631 123.945 120.200 0.190 0.000 2.493 146 E HA 0.063 4.185 4.350 -0.380 0.000 0.255 146 E C 0.475 176.995 176.600 -0.134 0.000 0.999 146 E CA 0.346 56.846 56.400 0.167 0.000 0.934 146 E CB -0.026 29.805 29.700 0.217 0.000 0.940 146 E HN 0.596 nan 8.360 nan 0.000 0.473 147 M N 2.718 122.153 119.600 -0.275 0.000 2.302 147 M HA -0.351 3.900 4.480 -0.380 0.000 0.200 147 M C 0.899 176.731 176.300 -0.781 0.000 0.366 147 M CA 0.544 55.334 55.300 -0.850 0.000 0.440 147 M CB -1.470 30.682 32.600 -0.747 0.000 1.475 147 M HN 0.610 nan 8.290 nan 0.000 0.905 148 A N -0.175 122.358 122.820 -0.479 0.000 2.024 148 A HA -0.141 3.951 4.320 -0.380 0.000 0.220 148 A C 1.325 178.776 177.584 -0.221 0.000 1.164 148 A CA 1.932 53.849 52.037 -0.200 0.000 0.643 148 A CB -0.605 18.394 19.000 -0.001 0.000 0.806 148 A HN 0.879 nan 8.150 nan 0.000 0.451 149 Y N -2.792 117.516 120.300 0.012 0.000 2.490 149 Y HA 0.321 4.633 4.550 -0.397 0.000 0.281 149 Y C 0.873 176.777 175.900 0.005 0.000 1.174 149 Y CA -0.539 57.564 58.100 0.005 0.000 1.295 149 Y CB -0.727 37.750 38.460 0.028 0.000 1.062 149 Y HN 0.357 nan 8.280 nan 0.000 0.522 150 H N 2.365 121.201 119.070 -0.390 0.000 2.489 150 H HA 0.393 4.718 4.556 -0.385 0.000 0.322 150 H C 0.704 175.894 175.328 -0.229 0.000 1.091 150 H CA -0.554 55.340 56.048 -0.256 0.000 1.291 150 H CB 1.165 30.707 29.762 -0.367 0.000 1.436 150 H HN 0.273 nan 8.280 nan 0.000 0.480 151 R N 3.263 123.765 120.500 0.004 0.000 2.120 151 R HA -0.035 4.077 4.340 -0.380 0.000 0.234 151 R C 0.944 177.285 176.300 0.067 0.000 1.123 151 R CA 0.888 56.974 56.100 -0.024 0.000 0.975 151 R CB 0.262 30.502 30.300 -0.101 0.000 0.866 151 R HN 0.512 nan 8.270 nan 0.000 0.446 152 L N 1.450 122.842 121.223 0.283 0.000 2.848 152 L HA 0.150 4.262 4.340 -0.380 0.000 0.240 152 L C 0.531 177.378 176.870 -0.039 0.000 1.232 152 L CA -0.316 54.573 54.840 0.081 0.000 1.031 152 L CB -0.028 42.092 42.059 0.101 0.000 1.338 152 L HN 0.168 nan 8.230 nan 0.000 0.509 153 Q N 3.421 123.172 119.800 -0.082 0.000 2.304 153 Q HA 0.006 4.118 4.340 -0.380 0.000 0.315 153 Q C -2.125 173.878 176.000 0.005 0.000 1.075 153 Q CA -0.918 54.802 55.803 -0.138 0.000 0.988 153 Q CB 0.774 29.493 28.738 -0.032 0.000 1.146 153 Q HN 0.058 nan 8.270 nan 0.000 0.383 154 P HA 0.024 nan 4.420 nan 0.000 0.284 154 P C -0.566 176.409 177.300 -0.542 0.000 1.253 154 P CA -0.077 62.923 63.100 -0.167 0.000 0.800 154 P CB 0.753 32.398 31.700 -0.091 0.000 0.961 155 N N 1.665 119.846 118.700 -0.864 0.000 2.166 155 N HA -0.134 4.377 4.740 -0.380 0.000 0.186 155 N C -0.226 174.514 175.510 -1.283 0.000 1.019 155 N CA 0.905 52.914 53.050 -1.734 0.000 0.856 155 N CB -0.065 37.621 38.487 -1.335 0.000 0.993 155 N HN 0.468 nan 8.380 nan 0.000 0.426 156 Y N -0.585 119.544 120.300 -0.285 0.000 2.462 156 Y HA 0.504 4.823 4.550 -0.385 0.000 0.346 156 Y C -0.679 175.208 175.900 -0.022 0.000 0.976 156 Y CA -1.270 56.757 58.100 -0.121 0.000 1.044 156 Y CB 1.914 40.340 38.460 -0.057 0.000 1.230 156 Y HN -0.345 nan 8.280 nan 0.000 0.455 157 V N 4.568 124.582 119.914 0.168 0.000 2.417 157 V HA 0.439 4.331 4.120 -0.380 0.000 0.291 157 V C -0.306 175.804 176.094 0.027 0.000 1.024 157 V CA -0.702 61.681 62.300 0.139 0.000 0.861 157 V CB 1.415 33.287 31.823 0.083 0.000 0.985 157 V HN 0.741 nan 8.190 nan 0.000 0.436 158 M N 6.085 125.663 119.600 -0.037 0.000 2.311 158 M HA 0.611 4.863 4.480 -0.380 0.000 0.325 158 M C -1.276 174.979 176.300 -0.075 0.000 1.061 158 M CA -0.431 54.829 55.300 -0.066 0.000 0.957 158 M CB 2.091 34.644 32.600 -0.078 0.000 1.646 158 M HN 0.381 nan 8.290 nan 0.000 0.434 159 L N 2.626 123.816 121.223 -0.055 0.000 2.372 159 L HA 0.754 4.866 4.340 -0.380 0.000 0.274 159 L C -0.434 176.434 176.870 -0.003 0.000 0.988 159 L CA -0.646 54.179 54.840 -0.026 0.000 0.833 159 L CB 1.825 43.862 42.059 -0.037 0.000 1.236 159 L HN 0.798 nan 8.230 nan 0.000 0.410 160 A N 2.207 125.055 122.820 0.046 0.000 2.324 160 A HA 0.593 4.685 4.320 -0.380 0.000 0.330 160 A C -0.727 176.893 177.584 0.060 0.000 1.165 160 A CA -0.465 51.607 52.037 0.058 0.000 0.813 160 A CB 1.527 20.580 19.000 0.088 0.000 1.197 160 A HN 0.791 nan 8.150 nan 0.000 0.484 161 C N 2.055 121.362 119.300 0.012 0.000 2.264 161 C HA 0.606 4.838 4.460 -0.380 0.000 0.324 161 C C 1.371 176.329 174.990 -0.054 0.000 1.267 161 C CA -0.087 58.913 59.018 -0.032 0.000 1.618 161 C CB 0.019 27.740 27.740 -0.033 0.000 2.278 161 C HN 0.865 nan 8.230 nan 0.000 0.499 162 S N 3.639 119.254 115.700 -0.142 0.000 2.441 162 S HA 0.234 4.476 4.470 -0.380 0.000 0.224 162 S C 0.550 175.098 174.600 -0.088 0.000 1.043 162 S CA 0.538 58.632 58.200 -0.176 0.000 0.948 162 S CB 0.082 63.014 63.200 -0.447 0.000 0.810 162 S HN 0.823 nan 8.310 nan 0.000 0.504 163 R N 0.189 120.671 120.500 -0.030 0.000 2.621 163 R HA 0.655 4.767 4.340 -0.380 0.000 0.284 163 R C -1.039 175.243 176.300 -0.030 0.000 0.998 163 R CA -0.396 55.709 56.100 0.009 0.000 0.895 163 R CB 1.912 32.267 30.300 0.092 0.000 1.195 163 R HN 0.227 nan 8.270 nan 0.000 0.450 164 A N 1.914 124.693 122.820 -0.068 0.000 2.252 164 A HA 0.271 4.363 4.320 -0.380 0.000 0.305 164 A C -0.214 177.272 177.584 -0.164 0.000 1.097 164 A CA -0.723 51.251 52.037 -0.104 0.000 0.849 164 A CB 0.389 19.349 19.000 -0.067 0.000 1.142 164 A HN 0.811 nan 8.150 nan 0.000 0.499 165 D N -0.433 119.834 120.400 -0.222 0.000 2.368 165 D HA 0.018 4.430 4.640 -0.380 0.000 0.240 165 D C 0.466 176.716 176.300 -0.082 0.000 1.169 165 D CA 0.083 53.972 54.000 -0.184 0.000 0.906 165 D CB 0.203 40.830 40.800 -0.288 0.000 1.187 165 D HN 0.601 nan 8.370 nan 0.000 0.435 166 H N 0.751 119.824 119.070 0.006 0.000 2.321 166 H HA -0.151 4.176 4.556 -0.381 0.000 0.295 166 H C 1.205 176.540 175.328 0.011 0.000 1.102 166 H CA 2.146 58.200 56.048 0.010 0.000 1.266 166 H CB -0.050 29.719 29.762 0.011 0.000 1.363 166 H HN 0.612 nan 8.280 nan 0.000 0.492 167 E N 0.260 120.556 120.200 0.161 0.000 2.479 167 E HA 0.102 4.224 4.350 -0.380 0.000 0.193 167 E C -0.139 176.497 176.600 0.059 0.000 1.049 167 E CA -0.186 56.270 56.400 0.093 0.000 0.870 167 E CB 0.381 30.135 29.700 0.090 0.000 0.944 167 E HN 0.282 nan 8.360 nan 0.000 0.492 168 R N 0.023 120.554 120.500 0.052 0.000 3.333 168 R HA -0.185 3.926 4.340 -0.380 0.000 0.256 168 R C 0.770 177.151 176.300 0.135 0.000 1.010 168 R CA 0.786 56.919 56.100 0.055 0.000 0.680 168 R CB -2.426 27.876 30.300 0.003 0.000 1.102 168 R HN 0.123 nan 8.270 nan 0.000 0.440 169 T N -1.307 113.348 114.554 0.169 0.000 3.014 169 T HA 0.296 4.418 4.350 -0.380 0.000 0.250 169 T C 0.703 175.564 174.700 0.267 0.000 1.060 169 T CA 0.651 62.907 62.100 0.261 0.000 1.040 169 T CB 0.230 69.215 68.868 0.194 0.000 0.971 169 T HN 0.496 nan 8.240 nan 0.000 0.497 170 A N 1.620 124.504 122.820 0.106 0.000 2.438 170 A HA 0.702 4.794 4.320 -0.380 0.000 0.280 170 A C 0.374 177.852 177.584 -0.177 0.000 1.160 170 A CA -0.234 51.788 52.037 -0.025 0.000 0.821 170 A CB -0.285 18.517 19.000 -0.330 0.000 1.101 170 A HN 0.554 nan 8.150 nan 0.000 0.515 171 A N 3.151 125.784 122.820 -0.312 0.000 2.317 171 A HA 0.677 4.769 4.320 -0.380 0.000 0.327 171 A C 0.317 177.722 177.584 -0.299 0.000 1.178 171 A CA -0.408 51.234 52.037 -0.658 0.000 0.817 171 A CB 0.539 19.014 19.000 -0.874 0.000 1.189 171 A HN 0.709 nan 8.150 nan 0.000 0.489 172 T N 3.796 118.199 114.554 -0.252 0.000 2.728 172 T HA 0.451 4.573 4.350 -0.380 0.000 0.296 172 T C -0.049 174.594 174.700 -0.096 0.000 0.940 172 T CA 0.086 62.124 62.100 -0.103 0.000 1.013 172 T CB -0.160 68.661 68.868 -0.079 0.000 0.912 172 T HN 0.431 nan 8.240 nan 0.000 0.484 173 L N 3.665 124.879 121.223 -0.014 0.000 2.312 173 L HA 0.695 4.807 4.340 -0.380 0.000 0.281 173 L C -0.351 176.641 176.870 0.205 0.000 1.070 173 L CA -0.985 53.887 54.840 0.054 0.000 0.805 173 L CB 1.257 43.319 42.059 0.006 0.000 1.174 173 L HN 0.297 nan 8.230 nan 0.000 0.434 174 V N 1.905 121.899 119.914 0.133 0.000 2.638 174 V HA 0.719 4.611 4.120 -0.380 0.000 0.306 174 V C -0.231 175.913 176.094 0.085 0.000 1.052 174 V CA -0.551 61.801 62.300 0.086 0.000 0.885 174 V CB 1.806 33.526 31.823 -0.172 0.000 0.999 174 V HN 0.871 nan 8.190 nan 0.000 0.424 175 A N 2.853 125.641 122.820 -0.053 0.000 2.343 175 A HA 0.842 4.934 4.320 -0.380 0.000 0.316 175 A C -0.300 177.220 177.584 -0.107 0.000 1.104 175 A CA -0.505 51.458 52.037 -0.123 0.000 0.768 175 A CB 1.812 20.574 19.000 -0.396 0.000 1.213 175 A HN 0.800 nan 8.150 nan 0.000 0.456 176 S N 1.650 117.334 115.700 -0.027 0.000 2.451 176 S HA 0.333 4.575 4.470 -0.380 0.000 0.301 176 S C 0.968 175.547 174.600 -0.035 0.000 1.116 176 S CA -0.143 58.058 58.200 0.003 0.000 1.093 176 S CB 1.426 64.665 63.200 0.064 0.000 1.017 176 S HN 1.386 nan 8.310 nan 0.000 0.482 177 V N 6.439 126.330 119.914 -0.039 0.000 2.490 177 V HA -0.092 3.800 4.120 -0.380 0.000 0.250 177 V C 2.276 178.334 176.094 -0.059 0.000 1.061 177 V CA 1.944 64.208 62.300 -0.061 0.000 1.064 177 V CB -0.541 31.244 31.823 -0.063 0.000 0.670 177 V HN 0.913 nan 8.190 nan 0.000 0.461 178 R N -0.515 119.958 120.500 -0.045 0.000 2.189 178 R HA -0.062 4.050 4.340 -0.380 0.000 0.223 178 R C 2.257 178.539 176.300 -0.031 0.000 1.092 178 R CA 1.232 57.304 56.100 -0.047 0.000 0.989 178 R CB -0.136 30.140 30.300 -0.040 0.000 0.876 178 R HN 0.490 nan 8.270 nan 0.000 0.457 179 K N -0.460 119.929 120.400 -0.018 0.000 2.242 179 K HA 0.135 4.227 4.320 -0.380 0.000 0.200 179 K C 1.920 178.507 176.600 -0.022 0.000 1.050 179 K CA 0.736 57.016 56.287 -0.010 0.000 0.981 179 K CB 0.316 32.822 32.500 0.010 0.000 0.795 179 K HN 0.060 nan 8.250 nan 0.000 0.477 180 A N 1.305 124.102 122.820 -0.038 0.000 1.930 180 A HA -0.073 4.019 4.320 -0.380 0.000 0.215 180 A C 2.029 179.584 177.584 -0.048 0.000 1.176 180 A CA 0.683 52.690 52.037 -0.050 0.000 0.632 180 A CB -0.361 18.589 19.000 -0.085 0.000 0.819 180 A HN 0.156 nan 8.150 nan 0.000 0.445 181 L N 0.516 121.708 121.223 -0.052 0.000 2.013 181 L HA -0.094 4.018 4.340 -0.380 0.000 0.212 181 L C -0.815 176.032 176.870 -0.038 0.000 1.073 181 L CA 2.351 57.161 54.840 -0.049 0.000 0.753 181 L CB -1.080 40.943 42.059 -0.060 0.000 0.890 181 L HN 0.180 nan 8.230 nan 0.000 0.432 182 P HA -0.159 nan 4.420 nan 0.000 0.221 182 P C 1.733 179.022 177.300 -0.019 0.000 1.145 182 P CA 1.313 64.399 63.100 -0.025 0.000 0.795 182 P CB -0.061 31.627 31.700 -0.021 0.000 0.775 183 L N -2.348 118.863 121.223 -0.020 0.000 2.478 183 L HA 0.033 4.145 4.340 -0.380 0.000 0.223 183 L C 1.040 177.901 176.870 -0.016 0.000 1.140 183 L CA 0.162 54.992 54.840 -0.016 0.000 0.842 183 L CB -0.449 41.601 42.059 -0.016 0.000 0.953 183 L HN -0.016 nan 8.230 nan 0.000 0.452 184 L N 0.330 121.541 121.223 -0.020 0.000 2.343 184 L HA 0.232 4.343 4.340 -0.380 0.000 0.275 184 L C -0.176 176.686 176.870 -0.013 0.000 1.056 184 L CA -0.973 53.857 54.840 -0.017 0.000 0.804 184 L CB 1.084 43.131 42.059 -0.021 0.000 1.203 184 L HN 0.072 nan 8.230 nan 0.000 0.440 185 D N 0.244 120.639 120.400 -0.008 0.000 2.377 185 D HA 0.040 4.452 4.640 -0.380 0.000 0.245 185 D C 0.639 176.935 176.300 -0.007 0.000 1.196 185 D CA -0.523 53.473 54.000 -0.006 0.000 0.962 185 D CB 0.790 41.589 40.800 -0.003 0.000 1.127 185 D HN 0.309 nan 8.370 nan 0.000 0.471 186 E N -0.189 120.007 120.200 -0.006 0.000 2.110 186 E HA -0.199 3.923 4.350 -0.380 0.000 0.193 186 E C 2.034 178.633 176.600 -0.003 0.000 0.988 186 E CA 1.129 57.525 56.400 -0.006 0.000 0.804 186 E CB -0.367 29.329 29.700 -0.006 0.000 0.745 186 E HN 0.715 nan 8.360 nan 0.000 0.458 187 R N 0.378 120.878 120.500 -0.000 0.000 2.092 187 R HA -0.050 4.062 4.340 -0.380 0.000 0.231 187 R C 2.109 178.412 176.300 0.005 0.000 1.119 187 R CA 1.914 58.016 56.100 0.003 0.000 0.970 187 R CB -0.716 29.586 30.300 0.004 0.000 0.864 187 R HN -0.057 nan 8.270 nan 0.000 0.440 188 T N 0.679 115.235 114.554 0.004 0.000 2.737 188 T HA -0.039 4.083 4.350 -0.380 0.000 0.265 188 T C 1.795 176.498 174.700 0.006 0.000 1.038 188 T CA 1.608 63.712 62.100 0.006 0.000 1.144 188 T CB -0.160 68.710 68.868 0.004 0.000 0.866 188 T HN 0.354 nan 8.240 nan 0.000 0.434 189 R N 1.086 121.585 120.500 -0.001 0.000 2.083 189 R HA -0.017 4.095 4.340 -0.380 0.000 0.237 189 R C 2.825 179.127 176.300 0.003 0.000 1.137 189 R CA 1.397 57.495 56.100 -0.004 0.000 0.951 189 R CB -0.544 29.748 30.300 -0.013 0.000 0.851 189 R HN 0.357 nan 8.270 nan 0.000 0.434 190 A N 1.121 123.943 122.820 0.003 0.000 1.902 190 A HA -0.216 3.876 4.320 -0.380 0.000 0.217 190 A C 2.143 179.735 177.584 0.014 0.000 1.181 190 A CA 1.645 53.686 52.037 0.007 0.000 0.623 190 A CB -0.405 18.598 19.000 0.004 0.000 0.818 190 A HN 0.140 nan 8.150 nan 0.000 0.443 191 R N -0.078 120.431 120.500 0.015 0.000 2.081 191 R HA 0.003 4.115 4.340 -0.380 0.000 0.235 191 R C 1.826 178.144 176.300 0.030 0.000 1.131 191 R CA 1.610 57.723 56.100 0.021 0.000 0.960 191 R CB -0.667 29.646 30.300 0.021 0.000 0.856 191 R HN 0.524 nan 8.270 nan 0.000 0.436 192 L N -0.148 121.094 121.223 0.032 0.000 2.131 192 L HA 0.042 4.154 4.340 -0.380 0.000 0.206 192 L C 0.579 177.483 176.870 0.056 0.000 1.087 192 L CA -0.174 54.694 54.840 0.047 0.000 0.767 192 L CB -0.382 41.704 42.059 0.044 0.000 0.917 192 L HN 0.128 nan 8.230 nan 0.000 0.441 193 L N 1.529 122.777 121.223 0.043 0.000 2.615 193 L HA -0.057 4.055 4.340 -0.380 0.000 0.271 193 L C 0.214 177.120 176.870 0.061 0.000 1.183 193 L CA 0.699 55.570 54.840 0.051 0.000 0.933 193 L CB -0.526 41.549 42.059 0.027 0.000 1.199 193 L HN 0.244 nan 8.230 nan 0.000 0.487 194 D N 2.078 122.535 120.400 0.094 0.000 3.059 194 D HA -0.259 4.153 4.640 -0.380 0.000 0.220 194 D C 0.361 176.688 176.300 0.046 0.000 1.169 194 D CA 0.914 54.961 54.000 0.078 0.000 0.902 194 D CB -0.645 40.189 40.800 0.057 0.000 1.116 194 D HN 0.662 nan 8.370 nan 0.000 0.417 195 R N 1.104 121.634 120.500 0.050 0.000 2.198 195 R HA 0.305 4.417 4.340 -0.380 0.000 0.339 195 R C 0.115 176.434 176.300 0.031 0.000 1.020 195 R CA -0.513 55.608 56.100 0.034 0.000 0.864 195 R CB 0.714 31.035 30.300 0.036 0.000 1.105 195 R HN -0.058 nan 8.270 nan 0.000 0.463 196 R N 4.717 125.225 120.500 0.014 0.000 2.489 196 R HA 0.152 4.264 4.340 -0.380 0.000 0.287 196 R C -0.217 176.093 176.300 0.017 0.000 1.053 196 R CA 0.563 56.666 56.100 0.006 0.000 1.036 196 R CB 0.790 31.084 30.300 -0.011 0.000 0.966 196 R HN 0.500 nan 8.270 nan 0.000 0.432 197 M N 3.463 123.077 119.600 0.024 0.000 2.518 197 M HA 0.359 4.611 4.480 -0.380 0.000 0.300 197 M C -2.399 173.917 176.300 0.026 0.000 1.175 197 M CA -2.471 52.847 55.300 0.029 0.000 0.890 197 M CB 2.651 35.277 32.600 0.044 0.000 1.710 197 M HN 0.193 nan 8.290 nan 0.000 0.453 198 P HA 0.034 nan 4.420 nan 0.000 0.265 198 P C -1.199 176.115 177.300 0.023 0.000 1.193 198 P CA -0.203 62.908 63.100 0.018 0.000 0.765 198 P CB 0.414 32.122 31.700 0.013 0.000 0.823 199 C N 4.867 124.182 119.300 0.024 0.000 2.551 199 C HA 0.431 4.663 4.460 -0.380 0.000 0.332 199 C C 0.326 175.308 174.990 -0.014 0.000 1.139 199 C CA -0.307 58.727 59.018 0.028 0.000 1.328 199 C CB -0.275 27.516 27.740 0.085 0.000 1.903 199 C HN 0.654 nan 8.230 nan 0.000 0.459 200 C N 3.190 122.455 119.300 -0.058 0.000 2.553 200 C HA 0.679 4.911 4.460 -0.380 0.000 0.345 200 C C 0.618 175.407 174.990 -0.335 0.000 1.369 200 C CA -0.257 58.679 59.018 -0.137 0.000 2.447 200 C CB 0.726 28.404 27.740 -0.104 0.000 2.358 200 C HN 0.859 nan 8.230 nan 0.000 0.676 201 V N -0.903 118.723 119.914 -0.481 0.000 3.113 201 V HA 0.555 4.447 4.120 -0.380 0.000 0.316 201 V C -0.411 175.369 176.094 -0.524 0.000 1.125 201 V CA -0.657 61.043 62.300 -1.000 0.000 1.026 201 V CB 1.281 32.530 31.823 -0.957 0.000 1.080 201 V HN 0.759 nan 8.190 nan 0.000 0.444 202 D N 0.554 120.733 120.400 -0.368 0.000 2.368 202 D HA 0.190 4.602 4.640 -0.380 0.000 0.240 202 D C 1.451 177.665 176.300 -0.143 0.000 1.169 202 D CA 0.105 54.061 54.000 -0.074 0.000 0.906 202 D CB 2.055 42.963 40.800 0.179 0.000 1.187 202 D HN 0.441 nan 8.370 nan 0.000 0.435 203 V N 2.016 121.799 119.914 -0.219 0.000 2.317 203 V HA -0.330 3.562 4.120 -0.380 0.000 0.251 203 V C 2.363 178.288 176.094 -0.283 0.000 1.065 203 V CA 2.514 64.646 62.300 -0.280 0.000 1.049 203 V CB -0.719 30.857 31.823 -0.412 0.000 0.651 203 V HN 0.734 nan 8.190 nan 0.000 0.450 204 A N -0.901 121.708 122.820 -0.351 0.000 2.024 204 A HA -0.164 3.928 4.320 -0.380 0.000 0.220 204 A C 1.819 179.021 177.584 -0.636 0.000 1.164 204 A CA 1.822 53.547 52.037 -0.519 0.000 0.643 204 A CB -0.649 17.931 19.000 -0.701 0.000 0.806 204 A HN 0.589 nan 8.150 nan 0.000 0.451 205 F N -0.401 119.385 119.950 -0.274 0.000 2.693 205 F HA 0.236 4.529 4.527 -0.390 0.000 0.303 205 F C 1.356 176.889 175.800 -0.446 0.000 1.097 205 F CA -0.324 57.391 58.000 -0.475 0.000 1.330 205 F CB 0.160 38.630 39.000 -0.883 0.000 1.067 205 F HN 0.017 nan 8.300 nan 0.000 0.565 216 A N 0.406 123.252 122.820 0.043 0.000 2.386 216 A HA 0.879 4.970 4.320 -0.380 0.000 0.308 216 A C -1.350 176.255 177.584 0.033 0.000 1.128 216 A CA -0.491 51.580 52.037 0.056 0.000 0.789 216 A CB 1.769 20.856 19.000 0.145 0.000 1.325 216 A HN 0.515 nan 8.150 nan 0.000 0.437 217 Q N 0.518 120.327 119.800 0.014 0.000 2.325 217 Q HA 0.549 4.661 4.340 -0.380 0.000 0.270 217 Q C -1.398 174.598 176.000 -0.006 0.000 1.020 217 Q CA -0.422 55.382 55.803 0.002 0.000 0.785 217 Q CB 1.922 30.650 28.738 -0.017 0.000 1.259 217 Q HN 0.431 nan 8.270 nan 0.000 0.452 218 V N 2.569 122.490 119.914 0.011 0.000 2.604 218 V HA 0.384 4.276 4.120 -0.380 0.000 0.305 218 V C -0.344 175.760 176.094 0.016 0.000 1.043 218 V CA -0.883 61.419 62.300 0.003 0.000 0.888 218 V CB 2.261 34.113 31.823 0.048 0.000 0.995 218 V HN 0.558 nan 8.190 nan 0.000 0.429 219 K N 5.698 126.094 120.400 -0.006 0.000 2.267 219 K HA 0.313 4.405 4.320 -0.380 0.000 0.282 219 K C -1.872 174.831 176.600 0.172 0.000 1.078 219 K CA -1.489 54.836 56.287 0.063 0.000 0.903 219 K CB 1.583 34.105 32.500 0.037 0.000 1.111 219 K HN 0.360 nan 8.250 nan 0.000 0.475 220 P HA -0.139 nan 4.420 nan 0.000 0.216 220 P C -0.334 177.088 177.300 0.203 0.000 1.150 220 P CA 1.113 64.328 63.100 0.191 0.000 0.837 220 P CB 0.355 32.153 31.700 0.163 0.000 0.786 221 L N -1.562 119.770 121.223 0.182 0.000 2.381 221 L HA 0.522 4.634 4.340 -0.380 0.000 0.268 221 L C -0.727 176.278 176.870 0.225 0.000 0.997 221 L CA -1.280 53.633 54.840 0.121 0.000 0.818 221 L CB 1.888 43.971 42.059 0.039 0.000 1.310 221 L HN 0.012 nan 8.230 nan 0.000 0.416 222 Y N 0.228 120.567 120.300 0.066 0.000 2.656 222 Y HA 0.825 5.139 4.550 -0.393 0.000 0.334 222 Y C 0.046 176.015 175.900 0.115 0.000 1.179 222 Y CA -0.380 57.761 58.100 0.070 0.000 1.050 222 Y CB 1.138 39.626 38.460 0.047 0.000 1.308 222 Y HN 0.834 nan 8.280 nan 0.000 0.456 223 G N 0.737 109.680 108.800 0.238 0.000 2.568 223 G HA2 -0.179 3.553 3.960 -0.380 0.000 0.222 223 G HA3 -0.179 3.553 3.960 -0.380 0.000 0.222 223 G C -1.068 173.833 174.900 0.002 0.000 1.321 223 G CA -0.244 44.946 45.100 0.149 0.000 0.893 223 G HN 1.120 nan 8.290 nan 0.000 0.569 224 D N 1.439 121.799 120.400 -0.066 0.000 2.520 224 D HA 0.329 4.741 4.640 -0.380 0.000 0.243 224 D C 1.722 177.960 176.300 -0.102 0.000 1.160 224 D CA 1.013 54.963 54.000 -0.084 0.000 0.877 224 D CB 0.943 41.672 40.800 -0.117 0.000 1.150 224 D HN 1.078 nan 8.370 nan 0.000 0.494 225 A N 4.574 127.357 122.820 -0.061 0.000 2.024 225 A HA -0.196 3.896 4.320 -0.380 0.000 0.220 225 A C 1.586 179.125 177.584 -0.074 0.000 1.164 225 A CA 1.246 53.248 52.037 -0.057 0.000 0.643 225 A CB 0.025 19.005 19.000 -0.033 0.000 0.806 225 A HN 0.610 nan 8.150 nan 0.000 0.451 226 D N -1.048 119.304 120.400 -0.080 0.000 2.347 226 D HA 0.037 4.449 4.640 -0.380 0.000 0.213 226 D C -0.156 176.077 176.300 -0.112 0.000 0.985 226 D CA 0.862 54.814 54.000 -0.081 0.000 0.879 226 D CB 0.234 40.994 40.800 -0.066 0.000 0.919 226 D HN 0.434 nan 8.370 nan 0.000 0.526 227 D N 0.058 120.361 120.400 -0.162 0.000 3.285 227 D HA 0.101 4.513 4.640 -0.380 0.000 0.273 227 D C -2.681 173.399 176.300 -0.367 0.000 1.295 227 D CA -1.310 52.554 54.000 -0.227 0.000 0.762 227 D CB 1.076 41.745 40.800 -0.217 0.000 1.379 227 D HN -0.099 nan 8.370 nan 0.000 0.612 228 P HA 0.239 nan 4.420 nan 0.000 0.272 228 P C -0.125 176.855 177.300 -0.534 0.000 1.230 228 P CA -0.323 62.539 63.100 -0.396 0.000 0.788 228 P CB 0.745 32.320 31.700 -0.208 0.000 0.949 229 F N 0.271 119.928 119.950 -0.488 0.000 2.370 229 F HA 0.413 4.707 4.527 -0.388 0.000 0.319 229 F C 0.812 176.295 175.800 -0.528 0.000 1.129 229 F CA -0.306 57.313 58.000 -0.635 0.000 1.109 229 F CB 0.303 38.540 39.000 -1.271 0.000 1.262 229 F HN 0.102 nan 8.300 nan 0.000 0.534 230 L N 0.719 121.920 121.223 -0.036 0.000 2.386 230 L HA 0.826 4.938 4.340 -0.380 0.000 0.271 230 L C -0.556 176.458 176.870 0.239 0.000 0.993 230 L CA -0.196 54.695 54.840 0.085 0.000 0.819 230 L CB 1.965 44.061 42.059 0.061 0.000 1.294 230 L HN 0.577 nan 8.230 nan 0.000 0.414 231 G N 3.404 112.371 108.800 0.278 0.000 2.866 231 G HA2 0.469 4.201 3.960 -0.380 0.000 0.291 231 G HA3 0.469 4.201 3.960 -0.380 0.000 0.291 231 G C -2.210 172.836 174.900 0.244 0.000 1.476 231 G CA -0.254 45.002 45.100 0.259 0.000 1.048 231 G HN 0.596 nan 8.290 nan 0.000 0.542 232 Y N 2.137 122.485 120.300 0.079 0.000 2.492 232 Y HA 0.662 4.964 4.550 -0.413 0.000 0.346 232 Y C -1.683 174.269 175.900 0.086 0.000 0.997 232 Y CA -1.041 57.097 58.100 0.063 0.000 1.025 232 Y CB 2.746 41.211 38.460 0.009 0.000 1.263 232 Y HN 0.397 nan 8.280 nan 0.000 0.454 233 D N 5.289 125.212 120.400 -0.795 0.000 2.616 233 D HA 0.188 4.600 4.640 -0.380 0.000 0.238 233 D C 0.148 176.045 176.300 -0.671 0.000 1.354 233 D CA -0.445 53.261 54.000 -0.490 0.000 0.970 233 D CB 1.758 42.498 40.800 -0.100 0.000 1.369 233 D HN 0.881 nan 8.370 nan 0.000 0.585 234 R N 2.210 122.434 120.500 -0.460 0.000 2.189 234 R HA -0.055 4.057 4.340 -0.380 0.000 0.223 234 R C 1.043 177.325 176.300 -0.029 0.000 1.092 234 R CA 1.379 57.402 56.100 -0.129 0.000 0.989 234 R CB 0.434 30.867 30.300 0.221 0.000 0.876 234 R HN 0.378 nan 8.270 nan 0.000 0.457 235 E N -0.465 119.717 120.200 -0.030 0.000 2.290 235 E HA 0.008 4.130 4.350 -0.380 0.000 0.197 235 E C 1.758 178.351 176.600 -0.012 0.000 0.948 235 E CA 0.509 56.915 56.400 0.009 0.000 0.895 235 E CB 0.321 30.035 29.700 0.024 0.000 0.865 235 E HN 0.351 nan 8.360 nan 0.000 0.486 236 L N 0.504 121.704 121.223 -0.038 0.000 2.408 236 L HA 0.159 4.271 4.340 -0.380 0.000 0.215 236 L C 0.879 177.732 176.870 -0.028 0.000 1.081 236 L CA -0.241 54.581 54.840 -0.031 0.000 0.840 236 L CB 0.174 42.222 42.059 -0.019 0.000 1.002 236 L HN 0.044 nan 8.230 nan 0.000 0.468 237 L N 1.468 122.655 121.223 -0.059 0.000 2.410 237 L HA 0.329 4.441 4.340 -0.380 0.000 0.273 237 L C 0.252 177.118 176.870 -0.007 0.000 1.152 237 L CA 0.216 55.037 54.840 -0.032 0.000 0.855 237 L CB 0.841 42.856 42.059 -0.074 0.000 1.129 237 L HN 0.022 nan 8.230 nan 0.000 0.463 238 A N 7.320 130.148 122.820 0.012 0.000 3.216 238 A HA 0.543 4.635 4.320 -0.380 0.000 0.321 238 A C -2.571 175.028 177.584 0.026 0.000 1.042 238 A CA -1.084 50.964 52.037 0.019 0.000 0.838 238 A CB -0.341 18.666 19.000 0.011 0.000 1.136 238 A HN 0.581 nan 8.150 nan 0.000 0.483 239 P HA 0.168 nan 4.420 nan 0.000 0.269 239 P C -0.011 177.308 177.300 0.031 0.000 1.209 239 P CA 0.402 63.525 63.100 0.038 0.000 0.776 239 P CB 1.472 33.202 31.700 0.051 0.000 0.876 240 E N -0.116 120.099 120.200 0.026 0.000 2.288 240 E HA 0.007 4.129 4.350 -0.380 0.000 0.200 240 E C 0.487 177.099 176.600 0.021 0.000 0.880 240 E CA -0.183 56.230 56.400 0.021 0.000 0.971 240 E CB -0.001 29.709 29.700 0.016 0.000 0.954 240 E HN 0.560 nan 8.360 nan 0.000 0.489 241 D N 1.468 121.880 120.400 0.021 0.000 2.488 241 D HA -0.037 4.375 4.640 -0.380 0.000 0.238 241 D C -1.753 174.561 176.300 0.023 0.000 1.138 241 D CA -1.310 52.701 54.000 0.020 0.000 0.873 241 D CB 1.262 42.074 40.800 0.019 0.000 1.183 241 D HN -0.152 nan 8.370 nan 0.000 0.458 242 P HA -0.099 nan 4.420 nan 0.000 0.218 242 P C 0.850 178.164 177.300 0.024 0.000 1.148 242 P CA 1.362 64.475 63.100 0.022 0.000 0.822 242 P CB 0.165 31.876 31.700 0.018 0.000 0.784 243 A N -0.254 122.579 122.820 0.022 0.000 1.930 243 A HA -0.185 3.907 4.320 -0.380 0.000 0.217 243 A C 1.919 179.520 177.584 0.028 0.000 1.175 243 A CA 1.863 53.913 52.037 0.022 0.000 0.627 243 A CB -1.265 17.746 19.000 0.019 0.000 0.815 243 A HN 0.074 nan 8.150 nan 0.000 0.443 244 D N -0.069 120.350 120.400 0.031 0.000 2.117 244 D HA -0.093 4.318 4.640 -0.380 0.000 0.198 244 D C 1.916 178.245 176.300 0.048 0.000 0.982 244 D CA 1.270 55.293 54.000 0.039 0.000 0.828 244 D CB -0.261 40.561 40.800 0.038 0.000 0.967 244 D HN 0.457 nan 8.370 nan 0.000 0.464 245 K N 0.526 120.953 120.400 0.044 0.000 2.057 245 K HA -0.147 3.945 4.320 -0.380 0.000 0.207 245 K C 2.096 178.728 176.600 0.052 0.000 1.049 245 K CA 0.926 57.244 56.287 0.052 0.000 0.931 245 K CB -0.045 32.481 32.500 0.043 0.000 0.714 245 K HN 0.161 nan 8.250 nan 0.000 0.440 246 E N 0.319 120.544 120.200 0.041 0.000 2.077 246 E HA -0.185 3.936 4.350 -0.380 0.000 0.193 246 E C 1.938 178.560 176.600 0.037 0.000 0.989 246 E CA 1.096 57.517 56.400 0.036 0.000 0.800 246 E CB -0.007 29.709 29.700 0.028 0.000 0.746 246 E HN 0.348 nan 8.360 nan 0.000 0.452 247 A N 0.167 123.011 122.820 0.038 0.000 1.930 247 A HA -0.117 3.975 4.320 -0.380 0.000 0.217 247 A C 2.356 179.968 177.584 0.047 0.000 1.175 247 A CA 1.089 53.148 52.037 0.036 0.000 0.627 247 A CB -0.430 18.591 19.000 0.036 0.000 0.815 247 A HN 0.184 nan 8.150 nan 0.000 0.443 248 V N -0.187 119.770 119.914 0.073 0.000 2.427 248 V HA -0.201 3.691 4.120 -0.380 0.000 0.248 248 V C 3.008 179.163 176.094 0.103 0.000 1.051 248 V CA 1.728 64.096 62.300 0.114 0.000 1.048 248 V CB -1.052 30.865 31.823 0.157 0.000 0.666 248 V HN 0.600 nan 8.190 nan 0.000 0.456 249 A N 0.010 122.879 122.820 0.083 0.000 1.933 249 A HA -0.083 4.009 4.320 -0.380 0.000 0.218 249 A C 2.405 180.010 177.584 0.036 0.000 1.175 249 A CA 1.941 54.021 52.037 0.071 0.000 0.628 249 A CB -0.627 18.409 19.000 0.060 0.000 0.814 249 A HN 0.550 nan 8.150 nan 0.000 0.444 250 A N -0.488 122.346 122.820 0.023 0.000 1.898 250 A HA 0.024 4.116 4.320 -0.380 0.000 0.216 250 A C 2.109 179.678 177.584 -0.026 0.000 1.181 250 A CA 1.613 53.652 52.037 0.003 0.000 0.620 250 A CB -0.578 18.425 19.000 0.005 0.000 0.819 250 A HN 0.690 nan 8.150 nan 0.000 0.442 251 L N -0.194 121.006 121.223 -0.038 0.000 2.046 251 L HA -0.102 4.010 4.340 -0.380 0.000 0.208 251 L C 2.550 179.292 176.870 -0.213 0.000 1.077 251 L CA 2.603 57.378 54.840 -0.108 0.000 0.747 251 L CB -0.825 41.180 42.059 -0.091 0.000 0.896 251 L HN 0.331 nan 8.230 nan 0.000 0.432 252 S N -0.732 114.853 115.700 -0.193 0.000 2.359 252 S HA -0.294 3.948 4.470 -0.380 0.000 0.224 252 S C 2.216 176.772 174.600 -0.074 0.000 1.035 252 S CA 1.870 59.941 58.200 -0.215 0.000 1.018 252 S CB -0.362 62.862 63.200 0.040 0.000 0.876 252 S HN 0.561 nan 8.310 nan 0.000 0.448 253 K N 0.425 120.812 120.400 -0.022 0.000 2.057 253 K HA -0.019 4.073 4.320 -0.380 0.000 0.207 253 K C 2.183 178.779 176.600 -0.006 0.000 1.049 253 K CA 1.221 57.513 56.287 0.008 0.000 0.931 253 K CB -0.519 31.989 32.500 0.013 0.000 0.714 253 K HN 0.386 nan 8.250 nan 0.000 0.440 254 A N 1.196 123.994 122.820 -0.038 0.000 1.933 254 A HA -0.110 3.982 4.320 -0.380 0.000 0.218 254 A C 2.095 179.649 177.584 -0.050 0.000 1.175 254 A CA 1.219 53.233 52.037 -0.039 0.000 0.628 254 A CB -0.558 18.410 19.000 -0.053 0.000 0.814 254 A HN 0.319 nan 8.150 nan 0.000 0.444 255 L N -0.564 120.593 121.223 -0.111 0.000 2.046 255 L HA -0.197 3.915 4.340 -0.380 0.000 0.208 255 L C 2.155 179.054 176.870 0.048 0.000 1.077 255 L CA 1.444 56.197 54.840 -0.145 0.000 0.747 255 L CB -0.664 41.160 42.059 -0.392 0.000 0.896 255 L HN 0.289 nan 8.230 nan 0.000 0.432 256 D N 0.242 120.725 120.400 0.138 0.000 2.123 256 D HA -0.201 4.211 4.640 -0.380 0.000 0.196 256 D C 2.049 178.421 176.300 0.121 0.000 0.992 256 D CA 1.253 55.377 54.000 0.207 0.000 0.833 256 D CB -0.106 40.776 40.800 0.135 0.000 0.954 256 D HN 0.386 nan 8.370 nan 0.000 0.455 257 E N -0.132 120.107 120.200 0.066 0.000 2.333 257 E HA -0.093 4.029 4.350 -0.380 0.000 0.198 257 E C 1.552 178.181 176.600 0.048 0.000 1.007 257 E CA 0.488 56.917 56.400 0.048 0.000 0.845 257 E CB 0.289 30.005 29.700 0.027 0.000 0.766 257 E HN 0.258 nan 8.360 nan 0.000 0.507 258 V N -2.518 117.427 119.914 0.052 0.000 3.176 258 V HA 0.190 4.082 4.120 -0.380 0.000 0.332 258 V C 0.407 176.550 176.094 0.083 0.000 1.414 258 V CA -0.564 61.766 62.300 0.051 0.000 1.133 258 V CB 0.309 32.146 31.823 0.023 0.000 1.088 258 V HN -0.150 nan 8.190 nan 0.000 0.473 259 T N 2.998 117.628 114.554 0.128 0.000 2.908 259 T HA 0.217 4.339 4.350 -0.380 0.000 0.301 259 T C 0.026 174.799 174.700 0.122 0.000 1.019 259 T CA 0.868 63.078 62.100 0.184 0.000 1.152 259 T CB 0.347 69.346 68.868 0.217 0.000 0.966 259 T HN 0.725 nan 8.240 nan 0.000 0.540 260 E N 0.726 120.992 120.200 0.111 0.000 2.263 260 E HA 0.674 4.796 4.350 -0.380 0.000 0.264 260 E C -0.755 175.861 176.600 0.027 0.000 0.923 260 E CA -1.093 55.355 56.400 0.080 0.000 0.802 260 E CB 1.997 31.765 29.700 0.115 0.000 1.228 260 E HN 0.635 nan 8.360 nan 0.000 0.417 261 A N 1.397 124.229 122.820 0.021 0.000 2.386 261 A HA 0.624 4.716 4.320 -0.380 0.000 0.311 261 A C -1.143 176.421 177.584 -0.033 0.000 1.068 261 A CA -0.600 51.408 52.037 -0.048 0.000 0.743 261 A CB 1.374 20.345 19.000 -0.049 0.000 1.258 261 A HN 0.305 nan 8.150 nan 0.000 0.429 262 V N 2.408 122.249 119.914 -0.122 0.000 2.444 262 V HA 0.296 4.188 4.120 -0.380 0.000 0.294 262 V C -1.458 174.562 176.094 -0.123 0.000 1.022 262 V CA -0.308 61.963 62.300 -0.048 0.000 0.850 262 V CB 1.212 32.998 31.823 -0.062 0.000 0.992 262 V HN 0.785 nan 8.190 nan 0.000 0.426 263 Y N 5.117 125.410 120.300 -0.011 0.000 2.518 263 Y HA 0.454 4.783 4.550 -0.369 0.000 0.344 263 Y C 0.463 176.344 175.900 -0.032 0.000 0.982 263 Y CA -0.407 57.679 58.100 -0.024 0.000 1.234 263 Y CB 0.824 39.273 38.460 -0.018 0.000 1.114 263 Y HN 0.468 nan 8.280 nan 0.000 0.515 264 L N 5.216 126.460 121.223 0.035 0.000 2.455 264 L HA 0.124 4.236 4.340 -0.380 0.000 0.272 264 L C 0.294 177.172 176.870 0.013 0.000 1.174 264 L CA 0.265 55.111 54.840 0.009 0.000 0.869 264 L CB 0.269 42.311 42.059 -0.029 0.000 1.130 264 L HN 0.621 nan 8.230 nan 0.000 0.474 265 E N 3.916 124.121 120.200 0.009 0.000 2.320 265 E HA 0.557 4.679 4.350 -0.380 0.000 0.264 265 E C -2.748 173.843 176.600 -0.015 0.000 0.923 265 E CA -2.781 53.617 56.400 -0.003 0.000 0.796 265 E CB 1.265 30.968 29.700 0.004 0.000 1.262 265 E HN 0.203 nan 8.360 nan 0.000 0.428 266 P HA -0.012 nan 4.420 nan 0.000 0.261 266 P C 0.569 177.856 177.300 -0.022 0.000 1.173 266 P CA 1.951 65.034 63.100 -0.028 0.000 0.760 266 P CB 0.381 32.064 31.700 -0.029 0.000 0.783 267 G N 1.798 110.583 108.800 -0.025 0.000 2.195 267 G HA2 -0.184 3.548 3.960 -0.380 0.000 0.246 267 G HA3 -0.184 3.548 3.960 -0.380 0.000 0.246 267 G C -0.072 174.820 174.900 -0.015 0.000 0.984 267 G CA -0.311 44.778 45.100 -0.019 0.000 0.633 267 G HN 0.498 nan 8.290 nan 0.000 0.525 268 D N 0.108 120.500 120.400 -0.014 0.000 2.302 268 D HA 0.598 5.010 4.640 -0.380 0.000 0.248 268 D C 0.166 176.456 176.300 -0.017 0.000 1.094 268 D CA 0.046 54.038 54.000 -0.013 0.000 0.897 268 D CB 1.725 42.519 40.800 -0.009 0.000 1.200 268 D HN 0.329 nan 8.370 nan 0.000 0.429 269 L N 3.121 124.327 121.223 -0.028 0.000 2.406 269 L HA 0.347 4.459 4.340 -0.380 0.000 0.270 269 L C -1.693 175.141 176.870 -0.060 0.000 0.982 269 L CA -0.931 53.888 54.840 -0.036 0.000 0.843 269 L CB 1.289 43.326 42.059 -0.037 0.000 1.225 269 L HN 0.169 nan 8.230 nan 0.000 0.412 270 L N 6.315 127.503 121.223 -0.058 0.000 2.282 270 L HA 0.569 4.681 4.340 -0.380 0.000 0.288 270 L C -0.838 175.975 176.870 -0.095 0.000 1.033 270 L CA 0.124 54.923 54.840 -0.070 0.000 0.807 270 L CB 1.277 43.303 42.059 -0.055 0.000 1.209 270 L HN 0.482 nan 8.230 nan 0.000 0.423 271 I N 6.082 126.564 120.570 -0.146 0.000 2.330 271 I HA 0.337 4.279 4.170 -0.380 0.000 0.289 271 I C -0.668 175.419 176.117 -0.051 0.000 1.001 271 I CA -0.702 60.502 61.300 -0.160 0.000 1.193 271 I CB 1.559 39.350 38.000 -0.348 0.000 1.345 271 I HN 0.259 nan 8.210 nan 0.000 0.461 272 V N 5.080 125.034 119.914 0.066 0.000 2.370 272 V HA 0.146 4.038 4.120 -0.380 0.000 0.279 272 V C 0.078 176.377 176.094 0.342 0.000 1.029 272 V CA -0.580 61.814 62.300 0.155 0.000 0.870 272 V CB 1.636 33.448 31.823 -0.018 0.000 0.984 272 V HN 0.628 nan 8.190 nan 0.000 0.451 273 D N 4.054 124.725 120.400 0.452 0.000 2.383 273 D HA 0.002 4.414 4.640 -0.380 0.000 0.245 273 D C 0.925 177.312 176.300 0.146 0.000 1.263 273 D CA 0.177 54.403 54.000 0.375 0.000 0.936 273 D CB 0.330 41.319 40.800 0.316 0.000 1.053 273 D HN 0.538 nan 8.370 nan 0.000 0.507 274 N N 2.691 121.371 118.700 -0.033 0.000 2.521 274 N HA -0.061 4.451 4.740 -0.380 0.000 0.188 274 N C 0.319 175.868 175.510 0.064 0.000 1.146 274 N CA 0.438 53.465 53.050 -0.038 0.000 0.893 274 N CB -0.021 38.391 38.487 -0.125 0.000 0.975 274 N HN 0.279 nan 8.380 nan 0.000 0.451 275 F N -0.594 119.367 119.950 0.018 0.000 2.678 275 F HA 0.377 4.667 4.527 -0.395 0.000 0.305 275 F C 1.161 177.062 175.800 0.168 0.000 1.090 275 F CA -0.008 58.020 58.000 0.046 0.000 1.272 275 F CB 0.368 39.290 39.000 -0.131 0.000 1.060 275 F HN 0.022 nan 8.300 nan 0.000 0.576 276 R N -0.753 119.913 120.500 0.277 0.000 2.549 276 R HA 0.199 4.311 4.340 -0.380 0.000 0.361 276 R C 0.202 176.564 176.300 0.103 0.000 0.969 276 R CA 0.340 56.542 56.100 0.169 0.000 1.158 276 R CB 0.895 31.274 30.300 0.132 0.000 1.456 276 R HN 0.226 nan 8.270 nan 0.000 0.540 277 T N -3.201 111.422 114.554 0.115 0.000 2.778 277 T HA 0.455 4.577 4.350 -0.380 0.000 0.293 277 T C -0.532 174.192 174.700 0.041 0.000 1.144 277 T CA -0.656 61.480 62.100 0.060 0.000 1.010 277 T CB 2.643 71.573 68.868 0.104 0.000 1.325 277 T HN -0.147 nan 8.240 nan 0.000 0.515 278 T N 0.732 115.242 114.554 -0.073 0.000 2.909 278 T HA 0.623 4.744 4.350 -0.380 0.000 0.299 278 T C -1.647 172.992 174.700 -0.102 0.000 1.073 278 T CA -0.667 61.359 62.100 -0.124 0.000 0.999 278 T CB 1.005 69.753 68.868 -0.201 0.000 1.098 278 T HN 1.046 nan 8.240 nan 0.000 0.477 279 H N 0.822 119.870 119.070 -0.035 0.000 2.946 279 H HA 0.915 5.453 4.556 -0.030 0.000 0.365 279 H C -1.141 174.301 175.328 0.189 0.000 1.197 279 H CA -1.036 55.086 56.048 0.124 0.000 1.131 279 H CB 1.526 31.266 29.762 -0.036 0.000 1.849 279 H HN 0.839 nan 8.280 nan 0.000 0.555 280 A N 1.132 124.098 122.820 0.244 0.000 2.588 280 A HA 0.659 4.751 4.320 -0.380 0.000 0.290 280 A C -1.239 176.412 177.584 0.112 0.000 1.136 280 A CA -0.974 51.135 52.037 0.120 0.000 0.681 280 A CB 2.239 21.148 19.000 -0.152 0.000 1.282 280 A HN 0.736 nan 8.150 nan 0.000 0.421 281 R N 0.551 121.105 120.500 0.091 0.000 2.538 281 R HA 0.540 4.652 4.340 -0.380 0.000 0.292 281 R C -0.439 175.895 176.300 0.056 0.000 1.008 281 R CA 0.279 56.424 56.100 0.075 0.000 0.896 281 R CB 1.764 32.151 30.300 0.144 0.000 1.187 281 R HN 1.096 nan 8.270 nan 0.000 0.440 282 T N 1.380 115.947 114.554 0.021 0.000 2.788 282 T HA 0.416 4.538 4.350 -0.380 0.000 0.287 282 T C -2.376 172.410 174.700 0.143 0.000 1.007 282 T CA -1.528 60.597 62.100 0.042 0.000 1.005 282 T CB 1.073 69.943 68.868 0.003 0.000 1.012 282 T HN 0.297 nan 8.240 nan 0.000 0.530 283 P HA 0.376 nan 4.420 nan 0.000 0.269 283 P C -0.844 176.615 177.300 0.264 0.000 1.215 283 P CA -0.283 62.898 63.100 0.134 0.000 0.780 283 P CB 0.078 31.810 31.700 0.053 0.000 0.898 284 F N -1.996 117.965 119.950 0.017 0.000 2.668 284 F HA 0.643 4.938 4.527 -0.387 0.000 0.309 284 F C -1.124 174.666 175.800 -0.017 0.000 1.117 284 F CA -1.005 57.003 58.000 0.013 0.000 0.951 284 F CB 0.994 40.009 39.000 0.025 0.000 1.323 284 F HN -0.022 nan 8.300 nan 0.000 0.451 285 S N 3.070 118.783 115.700 0.020 0.000 2.448 285 S HA 0.542 4.783 4.470 -0.380 0.000 0.320 285 S C -2.594 171.898 174.600 -0.181 0.000 1.071 285 S CA -1.065 57.049 58.200 -0.144 0.000 1.113 285 S CB 0.854 64.012 63.200 -0.071 0.000 0.972 285 S HN 0.406 nan 8.310 nan 0.000 0.465 286 P HA 0.341 nan 4.420 nan 0.000 0.272 286 P C 0.358 177.172 177.300 -0.809 0.000 1.240 286 P CA -0.481 62.221 63.100 -0.663 0.000 0.791 286 P CB 0.690 31.534 31.700 -1.426 0.000 0.978 287 R N -0.318 119.778 120.500 -0.673 0.000 2.446 287 R HA 0.129 4.241 4.340 -0.380 0.000 0.254 287 R C -0.175 175.979 176.300 -0.243 0.000 0.918 287 R CA -0.077 55.730 56.100 -0.487 0.000 1.069 287 R CB 0.035 30.020 30.300 -0.525 0.000 1.194 287 R HN 0.576 nan 8.270 nan 0.000 0.534 288 W N 2.497 123.834 121.300 0.062 0.000 5.963 288 W HA -0.202 4.228 4.660 -0.383 0.000 0.400 288 W C -0.109 176.433 176.519 0.038 0.000 1.530 288 W CA 0.462 57.836 57.345 0.048 0.000 1.004 288 W CB -1.641 27.831 29.460 0.020 0.000 2.706 288 W HN 0.320 nan 8.180 nan 0.000 1.495 289 D N -1.024 119.487 120.400 0.185 0.000 2.469 289 D HA 0.316 4.728 4.640 -0.380 0.000 0.215 289 D C 1.682 178.058 176.300 0.126 0.000 1.154 289 D CA 0.304 54.388 54.000 0.139 0.000 0.832 289 D CB 0.083 40.947 40.800 0.106 0.000 1.008 289 D HN 0.427 nan 8.370 nan 0.000 0.506 290 G N 1.029 109.904 108.800 0.125 0.000 2.176 290 G HA2 -0.265 3.467 3.960 -0.380 0.000 0.253 290 G HA3 -0.265 3.467 3.960 -0.380 0.000 0.253 290 G C 0.745 175.691 174.900 0.075 0.000 0.979 290 G CA 0.170 45.313 45.100 0.072 0.000 0.641 290 G HN 0.306 nan 8.290 nan 0.000 0.530 291 K N 0.893 121.365 120.400 0.120 0.000 2.564 291 K HA 0.221 4.313 4.320 -0.380 0.000 0.205 291 K C 0.057 176.650 176.600 -0.011 0.000 1.053 291 K CA -0.400 55.931 56.287 0.074 0.000 1.072 291 K CB 0.629 33.175 32.500 0.076 0.000 0.822 291 K HN 0.373 nan 8.250 nan 0.000 0.497 292 D N 1.716 122.173 120.400 0.095 0.000 2.361 292 D HA -0.003 4.409 4.640 -0.380 0.000 0.239 292 D C 0.590 176.935 176.300 0.075 0.000 1.200 292 D CA 0.065 54.130 54.000 0.108 0.000 0.915 292 D CB 0.836 41.733 40.800 0.161 0.000 1.170 292 D HN -0.052 nan 8.370 nan 0.000 0.444 293 R N 0.381 120.913 120.500 0.054 0.000 2.566 293 R HA -0.078 4.034 4.340 -0.380 0.000 0.273 293 R C -0.941 175.481 176.300 0.203 0.000 0.981 293 R CA 0.402 56.508 56.100 0.011 0.000 1.091 293 R CB 0.314 30.471 30.300 -0.240 0.000 0.924 293 R HN 0.399 nan 8.270 nan 0.000 0.411 294 W N 7.434 128.698 121.300 -0.060 0.000 2.835 294 W HA 0.319 4.747 4.660 -0.385 0.000 0.326 294 W C -2.066 174.346 176.519 -0.178 0.000 1.024 294 W CA -0.943 56.364 57.345 -0.063 0.000 1.267 294 W CB 0.372 29.797 29.460 -0.058 0.000 1.267 294 W HN 0.452 nan 8.180 nan 0.000 0.412 295 L N 4.544 125.845 121.223 0.130 0.000 2.304 295 L HA 0.572 4.684 4.340 -0.380 0.000 0.268 295 L C -0.481 176.247 176.870 -0.238 0.000 1.010 295 L CA -1.368 53.408 54.840 -0.108 0.000 0.813 295 L CB 1.821 43.885 42.059 0.009 0.000 1.315 295 L HN 0.264 nan 8.230 nan 0.000 0.445 296 H N 0.123 119.242 119.070 0.083 0.000 2.547 296 H HA 0.505 4.833 4.556 -0.380 0.000 0.342 296 H C -0.948 174.414 175.328 0.058 0.000 1.048 296 H CA -0.612 55.516 56.048 0.133 0.000 1.204 296 H CB 1.799 31.621 29.762 0.099 0.000 1.493 296 H HN 0.340 nan 8.280 nan 0.000 0.511 297 R N 2.974 123.540 120.500 0.110 0.000 2.514 297 R HA 0.638 4.750 4.340 -0.380 0.000 0.301 297 R C -1.246 174.826 176.300 -0.380 0.000 0.962 297 R CA -0.909 55.120 56.100 -0.119 0.000 0.882 297 R CB 1.073 31.301 30.300 -0.120 0.000 1.143 297 R HN 0.510 nan 8.270 nan 0.000 0.452 298 V N 0.844 120.486 119.914 -0.454 0.000 3.078 298 V HA 0.617 4.509 4.120 -0.380 0.000 0.311 298 V C -1.727 174.074 176.094 -0.488 0.000 1.138 298 V CA -1.018 60.944 62.300 -0.563 0.000 1.007 298 V CB 1.860 33.437 31.823 -0.411 0.000 1.045 298 V HN 0.660 nan 8.190 nan 0.000 0.432 299 Y N 2.619 122.851 120.300 -0.114 0.000 2.377 299 Y HA 0.797 5.112 4.550 -0.391 0.000 0.339 299 Y C -0.060 175.798 175.900 -0.070 0.000 1.011 299 Y CA -1.624 56.455 58.100 -0.036 0.000 1.093 299 Y CB 1.875 40.403 38.460 0.113 0.000 1.201 299 Y HN 0.487 nan 8.280 nan 0.000 0.455 300 I N 3.884 124.516 120.570 0.103 0.000 2.436 300 I HA 0.429 4.371 4.170 -0.380 0.000 0.289 300 I C -0.107 176.008 176.117 -0.003 0.000 1.010 300 I CA -1.099 60.208 61.300 0.010 0.000 1.098 300 I CB 1.668 39.705 38.000 0.062 0.000 1.266 300 I HN 0.572 nan 8.210 nan 0.000 0.434 301 R N 3.315 123.814 120.500 -0.001 0.000 2.486 301 R HA 0.687 4.799 4.340 -0.380 0.000 0.286 301 R C 0.201 176.496 176.300 -0.008 0.000 0.999 301 R CA -0.390 55.696 56.100 -0.023 0.000 0.993 301 R CB 2.139 32.444 30.300 0.009 0.000 1.084 301 R HN 0.803 nan 8.270 nan 0.000 0.487 302 T N -2.913 111.626 114.554 -0.025 0.000 2.724 302 T HA 0.220 4.342 4.350 -0.380 0.000 0.274 302 T C 0.283 174.998 174.700 0.025 0.000 0.984 302 T CA -0.862 61.247 62.100 0.015 0.000 1.024 302 T CB 1.167 70.043 68.868 0.013 0.000 1.320 302 T HN 0.296 nan 8.240 nan 0.000 0.555 303 D N -0.274 120.147 120.400 0.035 0.000 2.363 303 D HA 0.096 4.508 4.640 -0.380 0.000 0.220 303 D C 0.763 177.082 176.300 0.032 0.000 0.994 303 D CA 0.247 54.265 54.000 0.030 0.000 0.890 303 D CB -0.164 40.655 40.800 0.031 0.000 0.906 303 D HN 0.359 nan 8.370 nan 0.000 0.530 304 R N 1.773 122.302 120.500 0.049 0.000 2.502 304 R HA -0.012 4.100 4.340 -0.380 0.000 0.292 304 R C 0.143 176.442 176.300 -0.001 0.000 0.998 304 R CA -0.176 55.954 56.100 0.050 0.000 1.056 304 R CB 0.235 30.608 30.300 0.121 0.000 0.939 304 R HN 0.002 nan 8.270 nan 0.000 0.411 305 N N 2.074 120.749 118.700 -0.041 0.000 2.293 305 N HA -0.055 4.457 4.740 -0.380 0.000 0.253 305 N C 1.092 176.532 175.510 -0.116 0.000 1.248 305 N CA 1.441 54.452 53.050 -0.065 0.000 0.845 305 N CB 0.983 39.443 38.487 -0.046 0.000 1.073 305 N HN 0.885 nan 8.380 nan 0.000 0.464 306 G N 1.649 110.402 108.800 -0.078 0.000 2.254 306 G HA2 -0.299 3.433 3.960 -0.380 0.000 0.225 306 G HA3 -0.299 3.433 3.960 -0.380 0.000 0.225 306 G C 0.870 175.740 174.900 -0.050 0.000 1.003 306 G CA 0.250 45.297 45.100 -0.088 0.000 0.622 306 G HN 0.553 nan 8.290 nan 0.000 0.507 307 Q N -0.321 119.469 119.800 -0.017 0.000 2.137 307 Q HA 0.353 4.465 4.340 -0.380 0.000 0.198 307 Q C 0.969 176.973 176.000 0.007 0.000 0.960 307 Q CA 0.809 56.623 55.803 0.017 0.000 0.847 307 Q CB 0.224 28.997 28.738 0.057 0.000 0.915 307 Q HN 0.568 nan 8.270 nan 0.000 0.448 308 L N -0.066 121.158 121.223 0.001 0.000 2.365 308 L HA 0.310 4.422 4.340 -0.380 0.000 0.273 308 L C 0.266 177.133 176.870 -0.005 0.000 1.000 308 L CA -0.435 54.406 54.840 0.001 0.000 0.819 308 L CB 2.060 44.122 42.059 0.005 0.000 1.284 308 L HN -0.008 nan 8.230 nan 0.000 0.418 309 S N -0.410 115.287 115.700 -0.005 0.000 2.603 309 S HA 0.557 4.799 4.470 -0.380 0.000 0.232 309 S C 0.440 175.037 174.600 -0.006 0.000 1.016 309 S CA 0.030 58.225 58.200 -0.008 0.000 0.976 309 S CB 0.999 64.193 63.200 -0.010 0.000 0.921 309 S HN 1.061 nan 8.310 nan 0.000 0.516 310 G N -0.586 108.211 108.800 -0.004 0.000 2.801 310 G HA2 0.487 4.219 3.960 -0.380 0.000 0.648 310 G HA3 0.487 4.219 3.960 -0.380 0.000 0.648 310 G C 0.483 175.379 174.900 -0.006 0.000 1.415 310 G CA -0.212 44.885 45.100 -0.005 0.000 0.887 310 G HN 1.471 nan 8.290 nan 0.000 0.627 311 G N 0.303 109.097 108.800 -0.009 0.000 2.179 311 G HA2 -0.149 3.583 3.960 -0.380 0.000 0.260 311 G HA3 -0.149 3.583 3.960 -0.380 0.000 0.260 311 G C 0.365 175.258 174.900 -0.012 0.000 0.977 311 G CA 1.222 46.313 45.100 -0.015 0.000 0.641 311 G HN 1.287 nan 8.290 nan 0.000 0.533 312 E N 0.383 120.582 120.200 -0.000 0.000 2.415 312 E HA 0.587 4.708 4.350 -0.380 0.000 0.262 312 E C 0.950 177.564 176.600 0.023 0.000 1.038 312 E CA 0.396 56.806 56.400 0.017 0.000 0.921 312 E CB 0.440 30.152 29.700 0.020 0.000 0.950 312 E HN 0.488 nan 8.360 nan 0.000 0.438 313 R N 0.692 121.233 120.500 0.070 0.000 2.807 313 R HA 0.625 4.737 4.340 -0.380 0.000 0.276 313 R C -0.996 175.426 176.300 0.203 0.000 0.979 313 R CA -1.224 54.943 56.100 0.111 0.000 0.928 313 R CB 1.919 32.273 30.300 0.090 0.000 1.191 313 R HN 0.575 nan 8.270 nan 0.000 0.471 314 A N 0.645 123.578 122.820 0.188 0.000 2.492 314 A HA 0.444 4.536 4.320 -0.380 0.000 0.254 314 A C 1.076 178.780 177.584 0.200 0.000 1.091 314 A CA 1.063 53.223 52.037 0.204 0.000 0.768 314 A CB -0.269 18.861 19.000 0.218 0.000 1.028 314 A HN 0.956 nan 8.150 nan 0.000 0.498 315 G N 2.284 111.147 108.800 0.105 0.000 2.231 315 G HA2 -0.154 3.578 3.960 -0.380 0.000 0.206 315 G HA3 -0.154 3.578 3.960 -0.380 0.000 0.206 315 G C -0.069 174.758 174.900 -0.121 0.000 0.996 315 G CA 0.089 45.108 45.100 -0.135 0.000 0.645 315 G HN 0.743 nan 8.290 nan 0.000 0.498 316 D N 0.273 120.749 120.400 0.128 0.000 2.382 316 D HA 0.466 4.878 4.640 -0.380 0.000 0.240 316 D C 0.448 176.765 176.300 0.028 0.000 1.146 316 D CA 0.328 54.420 54.000 0.153 0.000 0.897 316 D CB 1.718 42.603 40.800 0.142 0.000 1.197 316 D HN 0.197 nan 8.370 nan 0.000 0.432 317 V N 1.873 121.807 119.914 0.032 0.000 2.448 317 V HA 0.387 4.279 4.120 -0.380 0.000 0.295 317 V C 0.124 176.208 176.094 -0.017 0.000 1.025 317 V CA -0.808 61.486 62.300 -0.009 0.000 0.859 317 V CB 1.690 33.542 31.823 0.049 0.000 0.988 317 V HN 0.398 nan 8.190 nan 0.000 0.431 318 V N 2.206 122.059 119.914 -0.102 0.000 2.769 318 V HA 1.025 4.917 4.120 -0.380 0.000 0.312 318 V C 0.239 176.417 176.094 0.139 0.000 1.058 318 V CA -0.687 61.601 62.300 -0.020 0.000 0.952 318 V CB 1.657 33.423 31.823 -0.096 0.000 1.019 318 V HN 1.020 nan 8.190 nan 0.000 0.445 319 A N 3.021 125.953 122.820 0.188 0.000 2.271 319 A HA 0.737 4.829 4.320 -0.380 0.000 0.288 319 A C -0.528 177.270 177.584 0.358 0.000 1.094 319 A CA -0.584 51.617 52.037 0.272 0.000 0.828 319 A CB 0.627 19.730 19.000 0.171 0.000 1.091 319 A HN 1.200 nan 8.150 nan 0.000 0.493 320 F N 1.014 121.090 119.950 0.209 0.000 2.456 320 F HA 0.476 4.771 4.527 -0.387 0.000 0.358 320 F C 0.059 175.761 175.800 -0.164 0.000 1.095 320 F CA 0.740 58.710 58.000 -0.050 0.000 1.216 320 F CB 0.845 39.903 39.000 0.097 0.000 1.125 320 F HN 0.404 nan 8.300 nan 0.000 0.549 321 T N 7.902 121.637 114.554 -1.365 0.000 3.011 321 T HA 0.294 4.416 4.350 -0.380 0.000 0.303 321 T C -2.790 171.128 174.700 -1.304 0.000 0.997 321 T CA -1.089 60.402 62.100 -1.016 0.000 1.007 321 T CB 1.789 70.394 68.868 -0.438 0.000 1.017 321 T HN 0.352 nan 8.240 nan 0.000 0.443 322 P HA 0.278 nan 4.420 nan 0.000 0.275 322 P C -0.317 176.817 177.300 -0.277 0.000 1.228 322 P CA -0.619 62.166 63.100 -0.525 0.000 0.786 322 P CB 1.038 32.654 31.700 -0.140 0.000 0.927 323 R N 0.771 121.180 120.500 -0.153 0.000 2.694 323 R HA 0.572 4.684 4.340 -0.380 0.000 0.268 323 R C 0.856 177.099 176.300 -0.094 0.000 1.061 323 R CA 0.630 56.652 56.100 -0.129 0.000 1.133 323 R CB 0.105 30.336 30.300 -0.115 0.000 1.020 323 R HN 0.866 nan 8.270 nan 0.000 0.475 324 G N 0.000 108.742 108.800 -0.097 0.000 5.446 324 G HA2 0.000 3.732 3.960 -0.380 0.000 0.244 324 G HA3 0.000 3.732 3.960 -0.380 0.000 0.244 324 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 324 G HN 0.000 nan 8.290 nan 0.000 0.925