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 1woi_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPAHLPYGGI PTFARAPLVQ PDGDWQADVA ALGVPFDIAL GFRPGARFAP DATA SEQUENCE RALREASLRS VPPFTGLDGK TRLQGVTFAD AGDVILPSLE PQLAHDRITE DATA SEQUENCE AARQVRGRCR VPVFLGGDHS VSYPLLRAFA DVPDLHVVQL DAHLDFTDTR DATA SEQUENCE NDTKWSNSSP FRRACEALPN LVHITTVGLR GLRFDPEAVA AARARGHTII DATA SEQUENCE PMDDVTADLA GVLAQLPRGQ NVYFSVDVDG FDPAVIPGTS SPEPDGLTYA DATA SEQUENCE QGMKILAAAA ANNTVVGLDL VELAPNLDPT GRSELLMARL VMETLCEVFD DATA SEQUENCE HVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 3 G C 0.000 174.855 174.900 -0.074 0.000 0.946 3 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 4 P HA 0.730 nan 4.420 nan 0.000 0.278 4 P C -0.659 176.556 177.300 -0.142 0.000 1.238 4 P CA 0.090 63.126 63.100 -0.106 0.000 0.794 4 P CB 1.564 33.198 31.700 -0.110 0.000 0.955 5 A N 2.006 124.745 122.820 -0.134 0.000 2.340 5 A HA 0.435 4.750 4.320 -0.008 0.000 0.331 5 A C 0.045 177.539 177.584 -0.150 0.000 1.140 5 A CA -0.698 51.255 52.037 -0.139 0.000 0.801 5 A CB 0.521 19.460 19.000 -0.102 0.000 1.234 5 A HN 0.717 nan 8.150 nan 0.000 0.469 6 H N 1.038 120.034 119.070 -0.123 0.000 2.771 6 H HA 0.159 4.710 4.556 -0.008 0.000 0.364 6 H C 0.138 175.331 175.328 -0.225 0.000 1.133 6 H CA 0.298 56.250 56.048 -0.161 0.000 1.423 6 H CB 0.660 30.334 29.762 -0.146 0.000 1.425 6 H HN 0.354 nan 8.280 nan 0.000 0.606 7 L N 3.703 124.814 121.223 -0.186 0.000 2.454 7 L HA 0.110 4.445 4.340 -0.008 0.000 0.256 7 L C -0.954 175.649 176.870 -0.445 0.000 1.136 7 L CA -1.678 52.914 54.840 -0.414 0.000 0.804 7 L CB 0.132 41.697 42.059 -0.822 0.000 1.181 7 L HN 0.436 nan 8.230 nan 0.000 0.469 8 P HA -0.192 nan 4.420 nan 0.000 0.217 8 P C 1.007 178.215 177.300 -0.154 0.000 1.148 8 P CA 1.692 64.678 63.100 -0.191 0.000 0.834 8 P CB -0.002 31.651 31.700 -0.078 0.000 0.783 9 Y N -2.608 117.669 120.300 -0.039 0.000 2.490 9 Y HA 0.438 4.985 4.550 -0.005 0.000 0.281 9 Y C 1.100 176.951 175.900 -0.082 0.000 1.174 9 Y CA -0.563 57.507 58.100 -0.051 0.000 1.295 9 Y CB -0.833 37.607 38.460 -0.033 0.000 1.062 9 Y HN -0.253 nan 8.280 nan 0.000 0.522 10 G N -0.067 108.586 108.800 -0.245 0.000 2.410 10 G HA2 0.542 4.497 3.960 -0.008 0.000 0.330 10 G HA3 0.542 4.497 3.960 -0.008 0.000 0.330 10 G C -0.085 174.438 174.900 -0.629 0.000 1.142 10 G CA -0.271 44.651 45.100 -0.297 0.000 0.902 10 G HN 0.811 nan 8.290 nan 0.000 0.491 11 G N -0.371 107.984 108.800 -0.742 0.000 2.746 11 G HA2 0.005 3.961 3.960 -0.008 0.000 0.685 11 G HA3 0.005 3.961 3.960 -0.008 0.000 0.685 11 G C -0.325 174.423 174.900 -0.254 0.000 1.350 11 G CA -0.659 44.066 45.100 -0.626 0.000 0.837 11 G HN 0.784 nan 8.290 nan 0.000 0.564 12 I N 2.147 122.625 120.570 -0.154 0.000 2.556 12 I HA 0.234 4.399 4.170 -0.008 0.000 0.284 12 I C -1.243 174.831 176.117 -0.071 0.000 1.114 12 I CA -1.971 59.281 61.300 -0.080 0.000 1.418 12 I CB 0.579 38.552 38.000 -0.044 0.000 1.394 12 I HN 0.358 nan 8.210 nan 0.000 0.552 13 P HA 0.156 nan 4.420 nan 0.000 0.277 13 P C -0.508 176.796 177.300 0.006 0.000 1.354 13 P CA -0.147 62.936 63.100 -0.027 0.000 0.891 13 P CB 0.018 31.714 31.700 -0.008 0.000 1.058 14 T N 0.241 114.793 114.554 -0.003 0.000 2.885 14 T HA 0.413 4.759 4.350 -0.008 0.000 0.285 14 T C -0.201 174.533 174.700 0.056 0.000 1.019 14 T CA -0.942 61.181 62.100 0.038 0.000 1.010 14 T CB 0.954 69.828 68.868 0.009 0.000 1.022 14 T HN 0.062 nan 8.240 nan 0.000 0.466 15 F N 2.908 122.851 119.950 -0.012 0.000 2.593 15 F HA 0.321 4.846 4.527 -0.003 0.000 0.393 15 F C 1.442 177.216 175.800 -0.043 0.000 1.037 15 F CA 0.731 58.729 58.000 -0.002 0.000 1.195 15 F CB -0.537 38.488 39.000 0.040 0.000 1.034 15 F HN 1.204 nan 8.300 nan 0.000 0.552 16 A N 4.422 126.828 122.820 -0.689 0.000 2.861 16 A HA -0.340 3.975 4.320 -0.008 0.000 0.261 16 A C 1.580 178.944 177.584 -0.367 0.000 1.351 16 A CA 1.335 53.005 52.037 -0.612 0.000 0.904 16 A CB -2.211 16.322 19.000 -0.778 0.000 1.076 16 A HN 1.081 nan 8.150 nan 0.000 0.729 17 R N -3.692 116.671 120.500 -0.227 0.000 3.641 17 R HA -0.202 4.134 4.340 -0.008 0.000 0.286 17 R C 0.389 176.620 176.300 -0.115 0.000 1.153 17 R CA 1.173 57.185 56.100 -0.146 0.000 0.775 17 R CB -2.146 28.062 30.300 -0.155 0.000 1.215 17 R HN 2.181 nan 8.270 nan 0.000 0.474 18 A N 1.093 123.864 122.820 -0.082 0.000 2.287 18 A HA 0.579 4.894 4.320 -0.008 0.000 0.273 18 A C -1.939 175.628 177.584 -0.028 0.000 1.091 18 A CA -1.028 50.994 52.037 -0.026 0.000 0.817 18 A CB 0.219 19.269 19.000 0.084 0.000 1.069 18 A HN 0.221 nan 8.150 nan 0.000 0.492 19 P HA 0.185 nan 4.420 nan 0.000 0.269 19 P C -0.703 176.536 177.300 -0.102 0.000 1.209 19 P CA -0.181 62.884 63.100 -0.059 0.000 0.776 19 P CB 0.534 32.202 31.700 -0.053 0.000 0.876 20 L N 4.372 125.540 121.223 -0.092 0.000 2.350 20 L HA 0.435 4.770 4.340 -0.008 0.000 0.275 20 L C -0.181 176.586 176.870 -0.171 0.000 1.099 20 L CA -0.233 54.540 54.840 -0.112 0.000 0.808 20 L CB 0.908 42.933 42.059 -0.058 0.000 1.149 20 L HN 0.363 nan 8.230 nan 0.000 0.442 21 V N 1.525 121.287 119.914 -0.253 0.000 3.202 21 V HA 0.644 4.760 4.120 -0.008 0.000 0.306 21 V C -1.110 174.894 176.094 -0.149 0.000 1.283 21 V CA -0.997 61.116 62.300 -0.311 0.000 1.065 21 V CB 1.933 33.225 31.823 -0.885 0.000 1.079 21 V HN 0.713 nan 8.190 nan 0.000 0.448 22 Q N 0.998 120.815 119.800 0.028 0.000 2.230 22 Q HA 0.472 4.807 4.340 -0.008 0.000 0.253 22 Q C -2.115 174.100 176.000 0.358 0.000 0.919 22 Q CA -2.187 53.708 55.803 0.153 0.000 0.908 22 Q CB 1.668 30.493 28.738 0.146 0.000 1.245 22 Q HN 0.524 nan 8.270 nan 0.000 0.437 23 P HA -0.207 nan 4.420 nan 0.000 0.217 23 P C 0.412 177.884 177.300 0.287 0.000 1.162 23 P CA 1.718 65.012 63.100 0.323 0.000 0.901 23 P CB 0.243 32.053 31.700 0.184 0.000 0.793 24 D N -1.519 118.990 120.400 0.181 0.000 2.491 24 D HA 0.117 4.753 4.640 -0.008 0.000 0.228 24 D C 0.824 177.180 176.300 0.093 0.000 1.183 24 D CA -0.202 53.847 54.000 0.083 0.000 0.827 24 D CB -0.479 40.348 40.800 0.045 0.000 0.989 24 D HN 0.012 nan 8.370 nan 0.000 0.494 25 G N 0.054 108.995 108.800 0.234 0.000 2.543 25 G HA2 0.203 4.158 3.960 -0.008 0.000 0.290 25 G HA3 0.203 4.158 3.960 -0.008 0.000 0.290 25 G C -0.693 174.283 174.900 0.127 0.000 1.310 25 G CA -0.646 44.607 45.100 0.256 0.000 1.025 25 G HN 0.139 nan 8.290 nan 0.000 0.502 26 D N 0.593 121.099 120.400 0.176 0.000 2.468 26 D HA 0.373 5.008 4.640 -0.008 0.000 0.218 26 D C -0.071 176.349 176.300 0.200 0.000 1.155 26 D CA -0.532 53.511 54.000 0.072 0.000 0.924 26 D CB 0.033 40.873 40.800 0.066 0.000 1.029 26 D HN 0.439 nan 8.370 nan 0.000 0.515 27 W N 1.896 123.204 121.300 0.014 0.000 3.059 27 W HA 0.452 5.107 4.660 -0.007 0.000 0.329 27 W C -1.772 174.756 176.519 0.015 0.000 1.246 27 W CA -0.898 56.457 57.345 0.016 0.000 1.190 27 W CB 0.555 30.028 29.460 0.022 0.000 1.423 27 W HN 0.122 nan 8.180 nan 0.000 0.571 28 Q N 1.071 121.074 119.800 0.339 0.000 2.379 28 Q HA 0.752 5.087 4.340 -0.008 0.000 0.278 28 Q C -1.109 175.104 176.000 0.354 0.000 1.068 28 Q CA -0.686 55.233 55.803 0.194 0.000 0.816 28 Q CB 3.101 31.873 28.738 0.057 0.000 1.387 28 Q HN 0.702 nan 8.270 nan 0.000 0.413 29 A N 0.936 123.936 122.820 0.301 0.000 2.599 29 A HA 0.322 4.638 4.320 -0.008 0.000 0.294 29 A C -0.637 177.025 177.584 0.130 0.000 1.055 29 A CA -0.598 51.568 52.037 0.215 0.000 0.683 29 A CB 1.076 20.222 19.000 0.242 0.000 1.278 29 A HN 0.750 nan 8.150 nan 0.000 0.412 30 D N -0.209 120.213 120.400 0.037 0.000 2.084 30 D HA -0.019 4.616 4.640 -0.008 0.000 0.194 30 D C 0.583 176.894 176.300 0.019 0.000 0.990 30 D CA 2.053 56.086 54.000 0.054 0.000 0.826 30 D CB 0.091 40.864 40.800 -0.044 0.000 0.971 30 D HN 0.301 nan 8.370 nan 0.000 0.453 31 V N 0.346 120.102 119.914 -0.264 0.000 2.495 31 V HA 0.646 4.761 4.120 -0.008 0.000 0.298 31 V C -0.289 175.739 176.094 -0.109 0.000 1.031 31 V CA -0.863 61.265 62.300 -0.287 0.000 0.871 31 V CB 1.778 33.087 31.823 -0.856 0.000 0.988 31 V HN 0.159 nan 8.190 nan 0.000 0.432 32 A N 3.559 126.386 122.820 0.012 0.000 2.359 32 A HA 0.937 5.252 4.320 -0.008 0.000 0.303 32 A C -0.248 177.324 177.584 -0.020 0.000 1.066 32 A CA -0.334 51.737 52.037 0.058 0.000 0.730 32 A CB 1.553 20.707 19.000 0.256 0.000 1.211 32 A HN 1.308 nan 8.150 nan 0.000 0.439 33 A N 1.503 124.313 122.820 -0.017 0.000 2.312 33 A HA 0.782 5.097 4.320 -0.008 0.000 0.326 33 A C -0.909 176.646 177.584 -0.047 0.000 1.172 33 A CA -0.418 51.550 52.037 -0.115 0.000 0.821 33 A CB 0.850 19.758 19.000 -0.153 0.000 1.166 33 A HN 1.778 nan 8.150 nan 0.000 0.493 34 L N 1.975 123.181 121.223 -0.027 0.000 2.476 34 L HA 0.703 5.038 4.340 -0.008 0.000 0.269 34 L C 0.157 177.122 176.870 0.158 0.000 0.965 34 L CA 0.127 55.042 54.840 0.125 0.000 0.845 34 L CB 1.744 43.982 42.059 0.298 0.000 1.259 34 L HN 0.834 nan 8.230 nan 0.000 0.403 35 G N 3.233 112.099 108.800 0.111 0.000 2.425 35 G HA2 0.583 4.539 3.960 -0.008 0.000 0.302 35 G HA3 0.583 4.539 3.960 -0.008 0.000 0.302 35 G C -1.239 173.730 174.900 0.115 0.000 1.159 35 G CA -0.480 44.683 45.100 0.104 0.000 0.865 35 G HN 0.545 nan 8.290 nan 0.000 0.515 36 V N 2.864 122.844 119.914 0.110 0.000 2.465 36 V HA 0.249 4.364 4.120 -0.008 0.000 0.263 36 V C -2.102 174.064 176.094 0.119 0.000 0.981 36 V CA -1.156 61.204 62.300 0.100 0.000 0.838 36 V CB 1.834 33.702 31.823 0.074 0.000 1.068 36 V HN 0.719 nan 8.190 nan 0.000 0.458 37 P HA 0.112 nan 4.420 nan 0.000 0.231 37 P C -0.627 176.719 177.300 0.077 0.000 1.756 37 P CA 0.177 63.309 63.100 0.053 0.000 0.990 37 P CB -0.302 31.404 31.700 0.011 0.000 1.973 38 F N 3.268 123.196 119.950 -0.038 0.000 2.427 38 F HA 0.327 4.849 4.527 -0.008 0.000 0.348 38 F C 0.076 175.861 175.800 -0.024 0.000 1.125 38 F CA -0.627 57.355 58.000 -0.031 0.000 0.989 38 F CB 1.610 40.610 39.000 0.000 0.000 1.165 38 F HN -0.065 nan 8.300 nan 0.000 0.442 39 D N 4.525 124.680 120.400 -0.407 0.000 2.594 39 D HA 0.017 4.652 4.640 -0.008 0.000 0.256 39 D C 0.861 176.958 176.300 -0.340 0.000 1.393 39 D CA 0.104 53.955 54.000 -0.250 0.000 0.797 39 D CB -1.010 39.700 40.800 -0.150 0.000 1.110 39 D HN 0.546 nan 8.370 nan 0.000 0.495 40 I N -3.200 116.970 120.570 -0.667 0.000 3.646 40 I HA 0.449 4.614 4.170 -0.008 0.000 0.301 40 I C 1.427 177.425 176.117 -0.197 0.000 1.276 40 I CA 0.151 61.206 61.300 -0.410 0.000 1.254 40 I CB 0.200 37.938 38.000 -0.437 0.000 1.020 40 I HN 0.032 nan 8.210 nan 0.000 0.473 41 A N 1.408 124.177 122.820 -0.084 0.000 2.252 41 A HA 0.385 4.700 4.320 -0.008 0.000 0.213 41 A C 1.035 178.685 177.584 0.110 0.000 1.188 41 A CA -0.211 51.912 52.037 0.143 0.000 0.863 41 A CB -0.287 18.951 19.000 0.397 0.000 0.893 41 A HN 0.492 nan 8.150 nan 0.000 0.495 42 L N -3.140 118.124 121.223 0.069 0.000 2.464 42 L HA 0.689 5.024 4.340 -0.008 0.000 0.264 42 L C 0.964 177.877 176.870 0.072 0.000 1.199 42 L CA 0.586 55.472 54.840 0.076 0.000 0.818 42 L CB 0.127 42.229 42.059 0.072 0.000 1.102 42 L HN -0.025 nan 8.230 nan 0.000 0.473 43 G N -0.496 108.355 108.800 0.086 0.000 3.337 43 G HA2 0.194 4.149 3.960 -0.008 0.000 0.246 43 G HA3 0.194 4.149 3.960 -0.008 0.000 0.246 43 G C 0.290 175.305 174.900 0.191 0.000 1.131 43 G CA 0.139 45.294 45.100 0.093 0.000 0.773 43 G HN 0.709 nan 8.290 nan 0.000 0.544 44 F N -0.294 119.654 119.950 -0.003 0.000 1.964 44 F HA 0.472 4.995 4.527 -0.007 0.000 0.217 44 F C -0.067 175.739 175.800 0.009 0.000 1.267 44 F CA -0.992 57.010 58.000 0.003 0.000 1.271 44 F CB 0.659 39.663 39.000 0.006 0.000 1.937 44 F HN -0.253 nan 8.300 nan 0.000 0.147 45 R N 1.997 122.318 120.500 -0.299 0.000 2.229 45 R HA 0.349 4.684 4.340 -0.008 0.000 0.332 45 R C -2.661 173.556 176.300 -0.139 0.000 0.989 45 R CA -1.739 54.134 56.100 -0.378 0.000 0.842 45 R CB 1.022 30.945 30.300 -0.628 0.000 1.119 45 R HN 0.056 nan 8.270 nan 0.000 0.456 46 P HA 0.163 nan 4.420 nan 0.000 0.272 46 P C 0.607 177.900 177.300 -0.011 0.000 1.240 46 P CA 0.051 63.122 63.100 -0.049 0.000 0.791 46 P CB 0.850 32.521 31.700 -0.048 0.000 0.978 47 G N -0.745 108.054 108.800 -0.002 0.000 3.302 47 G HA2 -0.083 3.873 3.960 -0.008 0.000 0.216 47 G HA3 -0.083 3.873 3.960 -0.008 0.000 0.216 47 G C 1.118 176.064 174.900 0.077 0.000 1.008 47 G CA 0.409 45.578 45.100 0.114 0.000 0.852 47 G HN 0.596 nan 8.290 nan 0.000 0.485 48 A N 1.624 124.449 122.820 0.010 0.000 2.131 48 A HA 0.037 4.352 4.320 -0.008 0.000 0.220 48 A C 2.225 179.787 177.584 -0.037 0.000 1.158 48 A CA 2.116 54.166 52.037 0.021 0.000 0.665 48 A CB -0.580 18.442 19.000 0.036 0.000 0.795 48 A HN 0.724 nan 8.150 nan 0.000 0.460 49 R N -1.515 118.863 120.500 -0.203 0.000 2.189 49 R HA -0.074 4.261 4.340 -0.008 0.000 0.223 49 R C 0.752 176.874 176.300 -0.298 0.000 1.092 49 R CA 1.514 57.427 56.100 -0.312 0.000 0.989 49 R CB -0.599 29.379 30.300 -0.536 0.000 0.876 49 R HN 0.443 nan 8.270 nan 0.000 0.457 50 F N 1.070 121.035 119.950 0.026 0.000 2.776 50 F HA 0.376 4.899 4.527 -0.008 0.000 0.300 50 F C 2.437 178.261 175.800 0.039 0.000 1.116 50 F CA -0.054 57.962 58.000 0.028 0.000 1.375 50 F CB 0.000 39.010 39.000 0.016 0.000 1.109 50 F HN 0.088 nan 8.300 nan 0.000 0.585 51 A N 1.073 123.997 122.820 0.175 0.000 1.877 51 A HA -0.104 4.211 4.320 -0.008 0.000 0.216 51 A C -0.105 177.554 177.584 0.126 0.000 1.186 51 A CA 1.503 53.623 52.037 0.137 0.000 0.620 51 A CB -1.829 17.233 19.000 0.103 0.000 0.822 51 A HN 0.192 nan 8.150 nan 0.000 0.443 52 P HA -0.202 nan 4.420 nan 0.000 0.215 52 P C 1.777 179.153 177.300 0.126 0.000 1.157 52 P CA 1.725 64.888 63.100 0.104 0.000 0.874 52 P CB -0.107 31.647 31.700 0.090 0.000 0.790 53 R N -0.370 120.210 120.500 0.134 0.000 2.073 53 R HA -0.095 4.240 4.340 -0.008 0.000 0.234 53 R C 2.152 178.521 176.300 0.116 0.000 1.134 53 R CA 1.732 57.908 56.100 0.126 0.000 0.952 53 R CB -0.933 29.452 30.300 0.141 0.000 0.850 53 R HN 0.056 nan 8.270 nan 0.000 0.433 54 A N 0.801 123.694 122.820 0.121 0.000 1.933 54 A HA -0.123 4.193 4.320 -0.008 0.000 0.218 54 A C 2.168 179.815 177.584 0.105 0.000 1.175 54 A CA 1.193 53.288 52.037 0.095 0.000 0.628 54 A CB -0.511 18.545 19.000 0.094 0.000 0.814 54 A HN 0.357 nan 8.150 nan 0.000 0.444 55 L N -1.126 120.180 121.223 0.139 0.000 2.093 55 L HA -0.169 4.166 4.340 -0.008 0.000 0.208 55 L C 2.879 179.900 176.870 0.251 0.000 1.085 55 L CA 1.229 56.185 54.840 0.193 0.000 0.755 55 L CB -0.400 41.784 42.059 0.208 0.000 0.904 55 L HN 0.358 nan 8.230 nan 0.000 0.435 56 R N -0.015 120.627 120.500 0.236 0.000 2.073 56 R HA -0.170 4.165 4.340 -0.008 0.000 0.234 56 R C 2.177 178.521 176.300 0.073 0.000 1.134 56 R CA 1.552 57.783 56.100 0.218 0.000 0.952 56 R CB -0.315 30.088 30.300 0.172 0.000 0.850 56 R HN 0.444 nan 8.270 nan 0.000 0.433 57 E N 0.552 120.787 120.200 0.058 0.000 2.051 57 E HA -0.181 4.164 4.350 -0.008 0.000 0.192 57 E C 2.027 178.625 176.600 -0.002 0.000 0.991 57 E CA 1.278 57.688 56.400 0.016 0.000 0.799 57 E CB -0.144 29.570 29.700 0.023 0.000 0.748 57 E HN 0.357 nan 8.360 nan 0.000 0.449 58 A N 1.364 124.195 122.820 0.019 0.000 1.972 58 A HA -0.184 4.132 4.320 -0.008 0.000 0.219 58 A C 2.275 179.836 177.584 -0.039 0.000 1.169 58 A CA 1.688 53.727 52.037 0.003 0.000 0.635 58 A CB -0.605 18.414 19.000 0.030 0.000 0.810 58 A HN 0.323 nan 8.150 nan 0.000 0.446 59 S N 0.021 115.674 115.700 -0.078 0.000 2.474 59 S HA -0.022 4.444 4.470 -0.008 0.000 0.235 59 S C 1.631 176.101 174.600 -0.216 0.000 0.997 59 S CA 1.087 59.147 58.200 -0.234 0.000 0.949 59 S CB -0.695 62.140 63.200 -0.607 0.000 0.766 59 S HN 0.488 nan 8.310 nan 0.000 0.517 60 L N 0.359 121.493 121.223 -0.148 0.000 2.456 60 L HA 0.071 4.406 4.340 -0.008 0.000 0.224 60 L C 2.794 179.600 176.870 -0.107 0.000 1.148 60 L CA 0.660 55.418 54.840 -0.137 0.000 0.825 60 L CB -0.435 41.556 42.059 -0.113 0.000 0.937 60 L HN 0.291 nan 8.230 nan 0.000 0.450 61 R N -0.593 119.859 120.500 -0.080 0.000 2.246 61 R HA 0.096 4.432 4.340 -0.008 0.000 0.199 61 R C 0.509 176.799 176.300 -0.017 0.000 0.984 61 R CA 0.316 56.387 56.100 -0.049 0.000 1.015 61 R CB 0.269 30.546 30.300 -0.039 0.000 0.930 61 R HN 0.156 nan 8.270 nan 0.000 0.475 62 S N 0.887 116.573 115.700 -0.022 0.000 2.272 62 S HA 0.217 4.683 4.470 -0.008 0.000 0.207 62 S C -0.300 174.358 174.600 0.097 0.000 1.336 62 S CA -0.436 57.839 58.200 0.125 0.000 1.259 62 S CB 1.304 64.531 63.200 0.045 0.000 1.130 62 S HN -0.151 nan 8.310 nan 0.000 0.444 63 V N 5.167 125.021 119.914 -0.100 0.000 2.488 63 V HA 0.280 4.395 4.120 -0.008 0.000 0.277 63 V C -1.639 174.060 176.094 -0.658 0.000 1.046 63 V CA -1.673 60.427 62.300 -0.333 0.000 0.986 63 V CB 0.544 32.196 31.823 -0.285 0.000 0.989 63 V HN 0.404 nan 8.190 nan 0.000 0.475 64 P HA 0.325 nan 4.420 nan 0.000 0.274 64 P C -2.528 174.364 177.300 -0.681 0.000 1.246 64 P CA -1.163 61.265 63.100 -1.120 0.000 0.795 64 P CB 0.314 31.598 31.700 -0.692 0.000 1.006 65 P HA 0.389 nan 4.420 nan 0.000 0.282 65 P C -1.143 175.693 177.300 -0.773 0.000 1.287 65 P CA -0.269 62.501 63.100 -0.550 0.000 0.792 65 P CB 0.615 32.192 31.700 -0.204 0.000 1.163 66 F N -1.503 118.433 119.950 -0.024 0.000 2.529 66 F HA 0.330 4.849 4.527 -0.013 0.000 0.320 66 F C 0.439 176.235 175.800 -0.006 0.000 1.118 66 F CA -0.493 57.495 58.000 -0.020 0.000 0.915 66 F CB 1.887 40.880 39.000 -0.012 0.000 1.161 66 F HN -0.022 nan 8.300 nan 0.000 0.445 67 T N 2.459 117.100 114.554 0.146 0.000 2.770 67 T HA 0.492 4.837 4.350 -0.008 0.000 0.297 67 T C 0.558 175.311 174.700 0.089 0.000 0.997 67 T CA -0.705 61.448 62.100 0.088 0.000 0.949 67 T CB 1.007 69.899 68.868 0.040 0.000 0.941 67 T HN 0.840 nan 8.240 nan 0.000 0.457 68 G N 1.350 110.198 108.800 0.080 0.000 2.611 68 G HA2 0.337 4.293 3.960 -0.008 0.000 0.273 68 G HA3 0.337 4.293 3.960 -0.008 0.000 0.273 68 G C 1.036 175.958 174.900 0.037 0.000 1.305 68 G CA -0.587 44.547 45.100 0.056 0.000 1.010 68 G HN 0.641 nan 8.290 nan 0.000 0.509 69 L N -0.189 121.050 121.223 0.026 0.000 2.362 69 L HA 0.012 4.348 4.340 -0.008 0.000 0.219 69 L C 2.046 178.928 176.870 0.019 0.000 1.134 69 L CA 2.174 57.025 54.840 0.019 0.000 0.807 69 L CB -0.499 41.568 42.059 0.013 0.000 0.927 69 L HN 0.646 nan 8.230 nan 0.000 0.447 70 D N -1.916 118.498 120.400 0.023 0.000 2.340 70 D HA 0.147 4.783 4.640 -0.008 0.000 0.220 70 D C 1.715 178.028 176.300 0.021 0.000 1.039 70 D CA 0.695 54.708 54.000 0.022 0.000 0.866 70 D CB -0.219 40.596 40.800 0.024 0.000 0.913 70 D HN 0.320 nan 8.370 nan 0.000 0.523 71 G N 0.039 108.853 108.800 0.024 0.000 2.253 71 G HA2 -0.341 3.614 3.960 -0.008 0.000 0.251 71 G HA3 -0.341 3.614 3.960 -0.008 0.000 0.251 71 G C 0.237 175.153 174.900 0.026 0.000 0.998 71 G CA 0.220 45.333 45.100 0.022 0.000 0.621 71 G HN 0.479 nan 8.290 nan 0.000 0.524 72 K N 1.395 121.814 120.400 0.031 0.000 2.350 72 K HA 0.490 4.805 4.320 -0.008 0.000 0.279 72 K C -0.022 176.608 176.600 0.050 0.000 1.027 72 K CA 0.417 56.725 56.287 0.036 0.000 0.969 72 K CB 0.768 33.289 32.500 0.035 0.000 0.954 72 K HN 0.130 nan 8.250 nan 0.000 0.474 73 T N 3.055 117.639 114.554 0.049 0.000 2.859 73 T HA 0.379 4.725 4.350 -0.008 0.000 0.281 73 T C -0.209 174.541 174.700 0.083 0.000 1.005 73 T CA -0.793 61.345 62.100 0.064 0.000 1.025 73 T CB 0.975 69.864 68.868 0.035 0.000 0.977 73 T HN 0.403 nan 8.240 nan 0.000 0.458 74 R N 1.521 122.098 120.500 0.129 0.000 2.803 74 R HA 0.619 4.954 4.340 -0.008 0.000 0.276 74 R C 0.025 176.424 176.300 0.165 0.000 0.978 74 R CA -0.939 55.256 56.100 0.158 0.000 0.939 74 R CB 1.320 31.739 30.300 0.198 0.000 1.179 74 R HN 0.626 nan 8.270 nan 0.000 0.472 75 L N 0.064 121.377 121.223 0.149 0.000 4.560 75 L HA -0.247 4.088 4.340 -0.008 0.000 0.415 75 L C -0.162 176.731 176.870 0.038 0.000 1.123 75 L CA 0.269 55.166 54.840 0.095 0.000 0.991 75 L CB -1.203 40.957 42.059 0.169 0.000 2.127 75 L HN 0.630 nan 8.230 nan 0.000 0.765 76 Q N 0.940 120.763 119.800 0.039 0.000 2.271 76 Q HA 0.415 4.751 4.340 -0.008 0.000 0.273 76 Q C 1.288 177.301 176.000 0.021 0.000 1.051 76 Q CA 1.541 57.353 55.803 0.014 0.000 0.901 76 Q CB 0.883 29.633 28.738 0.019 0.000 1.174 76 Q HN 0.366 nan 8.270 nan 0.000 0.385 77 G N 2.421 111.227 108.800 0.011 0.000 2.225 77 G HA2 -0.243 3.713 3.960 -0.008 0.000 0.254 77 G HA3 -0.243 3.713 3.960 -0.008 0.000 0.254 77 G C -0.162 174.748 174.900 0.017 0.000 0.988 77 G CA 0.006 45.117 45.100 0.019 0.000 0.625 77 G HN 0.653 nan 8.290 nan 0.000 0.527 78 V N 2.981 122.890 119.914 -0.008 0.000 2.521 78 V HA 0.484 4.599 4.120 -0.008 0.000 0.286 78 V C 1.198 177.296 176.094 0.006 0.000 1.034 78 V CA 0.590 62.826 62.300 -0.107 0.000 1.045 78 V CB 0.873 32.478 31.823 -0.363 0.000 0.974 78 V HN 0.758 nan 8.190 nan 0.000 0.480 79 T N 2.890 117.420 114.554 -0.040 0.000 2.882 79 T HA 0.708 5.054 4.350 -0.008 0.000 0.287 79 T C -0.782 173.913 174.700 -0.009 0.000 0.992 79 T CA -0.417 61.725 62.100 0.070 0.000 1.076 79 T CB 0.876 69.781 68.868 0.061 0.000 0.961 79 T HN 0.188 nan 8.240 nan 0.000 0.490 80 F N 0.664 120.597 119.950 -0.029 0.000 2.579 80 F HA 0.803 5.326 4.527 -0.007 0.000 0.324 80 F C 0.362 176.139 175.800 -0.039 0.000 1.058 80 F CA -0.935 57.057 58.000 -0.012 0.000 0.944 80 F CB 2.203 41.196 39.000 -0.012 0.000 1.245 80 F HN 1.032 nan 8.300 nan 0.000 0.477 81 A N 0.976 123.862 122.820 0.111 0.000 2.572 81 A HA 0.592 4.908 4.320 -0.008 0.000 0.295 81 A C -2.062 175.455 177.584 -0.113 0.000 1.072 81 A CA -0.576 51.383 52.037 -0.131 0.000 0.691 81 A CB 1.728 20.450 19.000 -0.464 0.000 1.291 81 A HN 0.597 nan 8.150 nan 0.000 0.404 82 D N 1.756 122.053 120.400 -0.171 0.000 2.462 82 D HA 0.525 5.161 4.640 -0.008 0.000 0.245 82 D C 0.490 176.688 176.300 -0.170 0.000 1.122 82 D CA 0.230 54.180 54.000 -0.082 0.000 0.864 82 D CB 1.703 42.511 40.800 0.014 0.000 1.098 82 D HN 0.594 nan 8.370 nan 0.000 0.541 83 A N 2.838 125.575 122.820 -0.139 0.000 2.291 83 A HA 0.521 4.837 4.320 -0.008 0.000 0.220 83 A C 1.296 178.885 177.584 0.009 0.000 1.262 83 A CA 0.668 52.658 52.037 -0.078 0.000 0.867 83 A CB -0.719 18.329 19.000 0.080 0.000 0.888 83 A HN 0.877 nan 8.150 nan 0.000 0.487 84 G N -0.256 108.547 108.800 0.006 0.000 2.552 84 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.265 84 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.265 84 G C -0.762 174.173 174.900 0.059 0.000 1.234 84 G CA 0.136 45.256 45.100 0.033 0.000 0.944 84 G HN 0.438 nan 8.290 nan 0.000 0.568 85 D N -0.627 119.810 120.400 0.062 0.000 2.350 85 D HA 0.551 5.186 4.640 -0.008 0.000 0.238 85 D C 0.462 176.803 176.300 0.068 0.000 0.989 85 D CA -0.410 53.633 54.000 0.072 0.000 0.921 85 D CB 1.801 42.640 40.800 0.066 0.000 1.297 85 D HN 0.433 nan 8.370 nan 0.000 0.490 86 V N 1.384 121.340 119.914 0.070 0.000 2.740 86 V HA 0.055 4.170 4.120 -0.008 0.000 0.303 86 V C 0.772 176.892 176.094 0.043 0.000 1.054 86 V CA -0.144 62.187 62.300 0.051 0.000 1.106 86 V CB 0.415 32.257 31.823 0.031 0.000 0.957 86 V HN 0.361 nan 8.190 nan 0.000 0.486 87 I N 6.113 126.703 120.570 0.033 0.000 2.294 87 I HA 0.206 4.371 4.170 -0.008 0.000 0.295 87 I C -0.049 176.083 176.117 0.025 0.000 1.098 87 I CA 0.168 61.486 61.300 0.030 0.000 1.277 87 I CB 0.007 38.022 38.000 0.024 0.000 1.434 87 I HN 0.400 nan 8.210 nan 0.000 0.498 88 L N 8.512 129.759 121.223 0.039 0.000 2.357 88 L HA 0.512 4.847 4.340 -0.008 0.000 0.273 88 L C -1.688 175.206 176.870 0.040 0.000 1.080 88 L CA -1.545 53.326 54.840 0.052 0.000 0.803 88 L CB 0.458 42.586 42.059 0.114 0.000 1.174 88 L HN 0.417 nan 8.230 nan 0.000 0.443 89 P HA 0.300 nan 4.420 nan 0.000 0.284 89 P C -0.983 176.333 177.300 0.027 0.000 1.292 89 P CA -0.601 62.511 63.100 0.020 0.000 0.800 89 P CB 1.127 32.830 31.700 0.004 0.000 1.188 90 S N -0.685 115.021 115.700 0.010 0.000 2.554 90 S HA 0.398 4.864 4.470 -0.008 0.000 0.278 90 S C 0.700 175.302 174.600 0.003 0.000 1.242 90 S CA -0.475 57.723 58.200 -0.003 0.000 1.051 90 S CB -0.265 62.929 63.200 -0.009 0.000 0.986 90 S HN 0.506 nan 8.310 nan 0.000 0.502 91 L N 0.859 122.079 121.223 -0.006 0.000 6.780 91 L HA -0.287 4.049 4.340 -0.008 0.000 0.053 91 L C 0.098 176.988 176.870 0.033 0.000 1.778 91 L CA 0.626 55.472 54.840 0.009 0.000 1.657 91 L CB -0.880 41.181 42.059 0.004 0.000 2.738 91 L HN 0.653 nan 8.230 nan 0.000 1.065 92 E N -0.677 119.529 120.200 0.010 0.000 2.197 92 E HA -0.213 4.132 4.350 -0.008 0.000 0.184 92 E C -1.658 174.887 176.600 -0.092 0.000 1.439 92 E CA 0.877 57.260 56.400 -0.028 0.000 0.688 92 E CB -1.216 28.465 29.700 -0.031 0.000 1.090 92 E HN 0.543 nan 8.360 nan 0.000 0.341 93 P HA -0.248 nan 4.420 nan 0.000 0.215 93 P C 1.584 178.308 177.300 -0.959 0.000 1.153 93 P CA 1.350 64.218 63.100 -0.387 0.000 0.853 93 P CB 0.191 31.763 31.700 -0.212 0.000 0.788 94 Q N -0.598 118.796 119.800 -0.676 0.000 2.096 94 Q HA -0.178 4.158 4.340 -0.008 0.000 0.204 94 Q C 2.252 178.008 176.000 -0.408 0.000 0.982 94 Q CA 1.191 56.632 55.803 -0.604 0.000 0.850 94 Q CB -0.525 28.060 28.738 -0.254 0.000 0.901 94 Q HN 0.082 nan 8.270 nan 0.000 0.422 95 L N 0.472 121.531 121.223 -0.274 0.000 2.056 95 L HA -0.074 4.262 4.340 -0.008 0.000 0.207 95 L C 2.202 178.958 176.870 -0.192 0.000 1.078 95 L CA 2.175 56.910 54.840 -0.174 0.000 0.749 95 L CB -0.893 41.103 42.059 -0.106 0.000 0.901 95 L HN 0.234 nan 8.230 nan 0.000 0.433 96 A N -1.140 121.532 122.820 -0.247 0.000 1.908 96 A HA -0.278 4.037 4.320 -0.008 0.000 0.218 96 A C 2.136 179.575 177.584 -0.241 0.000 1.181 96 A CA 2.017 53.920 52.037 -0.223 0.000 0.627 96 A CB -1.184 17.672 19.000 -0.240 0.000 0.818 96 A HN 0.740 nan 8.150 nan 0.000 0.445 97 H N -0.498 118.347 119.070 -0.375 0.000 2.352 97 H HA -0.128 4.424 4.556 -0.008 0.000 0.299 97 H C 1.616 176.751 175.328 -0.321 0.000 1.097 97 H CA 0.853 56.654 56.048 -0.412 0.000 1.311 97 H CB -0.020 29.452 29.762 -0.484 0.000 1.377 97 H HN 0.443 nan 8.280 nan 0.000 0.504 98 D N 0.600 120.920 120.400 -0.133 0.000 2.117 98 D HA -0.107 4.528 4.640 -0.008 0.000 0.197 98 D C 2.179 178.412 176.300 -0.111 0.000 0.987 98 D CA 0.920 54.845 54.000 -0.125 0.000 0.829 98 D CB -0.182 40.556 40.800 -0.104 0.000 0.961 98 D HN 0.361 nan 8.370 nan 0.000 0.460 99 R N 0.146 120.585 120.500 -0.102 0.000 2.092 99 R HA 0.026 4.362 4.340 -0.008 0.000 0.231 99 R C 2.554 178.806 176.300 -0.080 0.000 1.119 99 R CA 0.481 56.537 56.100 -0.074 0.000 0.970 99 R CB -0.159 30.107 30.300 -0.055 0.000 0.864 99 R HN 0.247 nan 8.270 nan 0.000 0.440 100 I N 0.198 120.697 120.570 -0.119 0.000 2.179 100 I HA -0.262 3.903 4.170 -0.008 0.000 0.242 100 I C 2.068 178.088 176.117 -0.162 0.000 1.088 100 I CA 1.460 62.674 61.300 -0.143 0.000 1.357 100 I CB -0.496 37.379 38.000 -0.209 0.000 1.051 100 I HN 0.160 nan 8.210 nan 0.000 0.409 101 T N -0.144 114.296 114.554 -0.190 0.000 2.708 101 T HA -0.233 4.112 4.350 -0.008 0.000 0.266 101 T C 1.778 176.406 174.700 -0.120 0.000 1.037 101 T CA 1.757 63.745 62.100 -0.187 0.000 1.146 101 T CB -0.277 68.465 68.868 -0.210 0.000 0.865 101 T HN 0.289 nan 8.240 nan 0.000 0.435 102 E N 1.692 121.836 120.200 -0.093 0.000 2.058 102 E HA -0.107 4.238 4.350 -0.008 0.000 0.194 102 E C 2.225 178.809 176.600 -0.026 0.000 0.997 102 E CA 1.613 57.978 56.400 -0.059 0.000 0.801 102 E CB -0.667 29.005 29.700 -0.047 0.000 0.746 102 E HN 0.436 nan 8.360 nan 0.000 0.450 103 A N 0.768 123.583 122.820 -0.009 0.000 1.902 103 A HA -0.032 4.284 4.320 -0.008 0.000 0.217 103 A C 2.476 180.116 177.584 0.094 0.000 1.181 103 A CA 2.231 54.298 52.037 0.050 0.000 0.623 103 A CB -1.125 17.912 19.000 0.061 0.000 0.818 103 A HN 0.412 nan 8.150 nan 0.000 0.443 104 A N -0.165 122.687 122.820 0.052 0.000 1.908 104 A HA -0.197 4.118 4.320 -0.008 0.000 0.218 104 A C 2.265 179.895 177.584 0.077 0.000 1.181 104 A CA 1.576 53.688 52.037 0.126 0.000 0.627 104 A CB -0.519 18.404 19.000 -0.128 0.000 0.818 104 A HN 0.538 nan 8.150 nan 0.000 0.445 105 R N -0.590 119.889 120.500 -0.035 0.000 2.083 105 R HA -0.182 4.154 4.340 -0.008 0.000 0.237 105 R C 2.471 178.738 176.300 -0.055 0.000 1.137 105 R CA 1.826 57.875 56.100 -0.086 0.000 0.951 105 R CB -0.456 29.789 30.300 -0.092 0.000 0.851 105 R HN 0.730 nan 8.270 nan 0.000 0.434 106 Q N 0.038 119.829 119.800 -0.015 0.000 2.084 106 Q HA -0.109 4.226 4.340 -0.008 0.000 0.202 106 Q C 2.228 178.220 176.000 -0.013 0.000 0.978 106 Q CA 1.452 57.242 55.803 -0.021 0.000 0.844 106 Q CB -0.058 28.692 28.738 0.020 0.000 0.898 106 Q HN 0.153 nan 8.270 nan 0.000 0.426 107 V N 0.782 120.762 119.914 0.110 0.000 2.453 107 V HA -0.200 3.915 4.120 -0.008 0.000 0.247 107 V C 2.291 178.435 176.094 0.084 0.000 1.048 107 V CA 1.385 63.805 62.300 0.201 0.000 1.049 107 V CB -0.521 31.495 31.823 0.321 0.000 0.672 107 V HN 0.291 nan 8.190 nan 0.000 0.457 108 R N 0.438 120.968 120.500 0.050 0.000 2.083 108 R HA -0.150 4.186 4.340 -0.008 0.000 0.237 108 R C 2.314 178.565 176.300 -0.082 0.000 1.137 108 R CA 1.748 57.831 56.100 -0.030 0.000 0.951 108 R CB -0.924 29.272 30.300 -0.174 0.000 0.851 108 R HN 0.573 nan 8.270 nan 0.000 0.434 109 G N -0.110 108.619 108.800 -0.118 0.000 2.598 109 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.215 109 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.215 109 G C 1.261 176.037 174.900 -0.207 0.000 1.131 109 G CA 0.040 45.053 45.100 -0.145 0.000 0.785 109 G HN 0.305 nan 8.290 nan 0.000 0.539 110 R N -0.874 119.449 120.500 -0.295 0.000 2.397 110 R HA 0.293 4.628 4.340 -0.008 0.000 0.241 110 R C 0.316 176.457 176.300 -0.265 0.000 0.914 110 R CA 0.161 55.947 56.100 -0.523 0.000 1.071 110 R CB 0.192 29.688 30.300 -1.341 0.000 1.116 110 R HN 0.466 nan 8.270 nan 0.000 0.524 111 C N -2.953 116.314 119.300 -0.055 0.000 3.323 111 C HA 0.507 4.963 4.460 -0.008 0.000 0.324 111 C C 1.101 176.125 174.990 0.057 0.000 1.428 111 C CA -1.094 57.972 59.018 0.080 0.000 1.368 111 C CB 2.136 29.992 27.740 0.192 0.000 1.731 111 C HN 0.308 nan 8.230 nan 0.000 0.455 112 R N 0.230 120.785 120.500 0.092 0.000 2.087 112 R HA 0.412 4.747 4.340 -0.008 0.000 0.216 112 R C -0.284 176.067 176.300 0.085 0.000 1.114 112 R CA 1.191 57.339 56.100 0.079 0.000 1.002 112 R CB 0.095 30.459 30.300 0.106 0.000 0.903 112 R HN 0.706 nan 8.270 nan 0.000 0.445 113 V N 3.972 123.963 119.914 0.128 0.000 2.380 113 V HA 0.399 4.514 4.120 -0.008 0.000 0.286 113 V C -2.493 173.634 176.094 0.055 0.000 1.015 113 V CA -1.934 60.435 62.300 0.115 0.000 0.834 113 V CB 1.568 33.494 31.823 0.173 0.000 1.009 113 V HN 0.248 nan 8.190 nan 0.000 0.428 114 P HA 0.380 nan 4.420 nan 0.000 0.284 114 P C -0.928 176.109 177.300 -0.438 0.000 1.253 114 P CA -0.282 62.686 63.100 -0.221 0.000 0.800 114 P CB 2.233 33.795 31.700 -0.231 0.000 0.961 115 V N 4.286 123.889 119.914 -0.517 0.000 2.407 115 V HA 0.354 4.470 4.120 -0.008 0.000 0.291 115 V C -0.194 175.575 176.094 -0.542 0.000 1.018 115 V CA -0.393 61.642 62.300 -0.442 0.000 0.842 115 V CB 0.673 32.328 31.823 -0.280 0.000 0.996 115 V HN 0.370 nan 8.190 nan 0.000 0.426 116 F N 5.087 125.038 119.950 0.002 0.000 2.404 116 F HA 0.579 5.103 4.527 -0.006 0.000 0.354 116 F C 0.128 175.914 175.800 -0.024 0.000 1.122 116 F CA -0.716 57.296 58.000 0.019 0.000 1.080 116 F CB 1.333 40.398 39.000 0.107 0.000 1.131 116 F HN 0.217 nan 8.300 nan 0.000 0.471 117 L N 4.254 125.554 121.223 0.128 0.000 2.264 117 L HA 0.500 4.835 4.340 -0.008 0.000 0.287 117 L C 0.697 177.629 176.870 0.103 0.000 1.039 117 L CA -0.574 54.302 54.840 0.060 0.000 0.829 117 L CB 0.638 42.688 42.059 -0.014 0.000 1.211 117 L HN 0.763 nan 8.230 nan 0.000 0.427 118 G N 1.514 110.375 108.800 0.101 0.000 2.621 118 G HA2 0.587 4.542 3.960 -0.008 0.000 0.271 118 G HA3 0.587 4.542 3.960 -0.008 0.000 0.271 118 G C 0.163 175.116 174.900 0.089 0.000 1.236 118 G CA 0.169 45.329 45.100 0.101 0.000 0.958 118 G HN 0.914 nan 8.290 nan 0.000 0.512 119 G N -0.517 108.336 108.800 0.088 0.000 2.719 119 G HA2 0.271 4.226 3.960 -0.008 0.000 0.686 119 G HA3 0.271 4.226 3.960 -0.008 0.000 0.686 119 G C -0.336 174.641 174.900 0.130 0.000 1.201 119 G CA 0.201 45.378 45.100 0.129 0.000 0.768 119 G HN 1.266 nan 8.290 nan 0.000 0.629 120 D N -0.775 119.733 120.400 0.180 0.000 2.398 120 D HA 0.314 4.949 4.640 -0.008 0.000 0.247 120 D C 1.218 177.643 176.300 0.208 0.000 1.227 120 D CA -0.039 54.066 54.000 0.174 0.000 0.980 120 D CB 0.389 41.296 40.800 0.179 0.000 1.106 120 D HN 0.630 nan 8.370 nan 0.000 0.493 121 H N -1.436 117.711 119.070 0.129 0.000 2.518 121 H HA -0.106 4.446 4.556 -0.007 0.000 0.289 121 H C 1.833 177.183 175.328 0.037 0.000 1.051 121 H CA 0.938 57.046 56.048 0.101 0.000 1.280 121 H CB 0.330 30.167 29.762 0.125 0.000 1.380 121 H HN 0.466 nan 8.280 nan 0.000 0.566 122 S N 0.066 115.900 115.700 0.224 0.000 2.442 122 S HA -0.149 4.317 4.470 -0.008 0.000 0.236 122 S C 2.265 176.869 174.600 0.008 0.000 1.007 122 S CA 1.037 59.310 58.200 0.121 0.000 0.965 122 S CB -0.853 62.489 63.200 0.235 0.000 0.773 122 S HN 0.387 nan 8.310 nan 0.000 0.504 123 V N -0.227 119.704 119.914 0.028 0.000 2.720 123 V HA -0.044 4.072 4.120 -0.008 0.000 0.256 123 V C 2.195 178.219 176.094 -0.116 0.000 1.082 123 V CA 1.843 64.084 62.300 -0.097 0.000 1.101 123 V CB -1.528 30.277 31.823 -0.029 0.000 0.693 123 V HN 0.471 nan 8.190 nan 0.000 0.479 124 S N -0.176 115.507 115.700 -0.029 0.000 2.419 124 S HA -0.161 4.304 4.470 -0.008 0.000 0.235 124 S C 1.628 176.102 174.600 -0.210 0.000 1.019 124 S CA 1.960 60.114 58.200 -0.076 0.000 0.982 124 S CB -0.594 62.559 63.200 -0.079 0.000 0.789 124 S HN 0.879 nan 8.310 nan 0.000 0.490 125 Y N 3.855 123.943 120.300 -0.352 0.000 2.092 125 Y HA -0.033 4.512 4.550 -0.008 0.000 0.282 125 Y C -0.980 174.727 175.900 -0.322 0.000 1.126 125 Y CA 0.942 58.832 58.100 -0.349 0.000 1.111 125 Y CB -1.527 36.721 38.460 -0.354 0.000 0.987 125 Y HN 0.160 nan 8.280 nan 0.000 0.489 126 P HA -0.157 nan 4.420 nan 0.000 0.222 126 P C 1.775 178.792 177.300 -0.472 0.000 1.147 126 P CA 1.203 63.848 63.100 -0.758 0.000 0.790 126 P CB 0.010 31.363 31.700 -0.579 0.000 0.780 127 L N -0.487 120.497 121.223 -0.400 0.000 2.044 127 L HA -0.038 4.297 4.340 -0.008 0.000 0.205 127 L C 2.705 179.459 176.870 -0.192 0.000 1.075 127 L CA 1.532 56.144 54.840 -0.380 0.000 0.747 127 L CB -1.545 40.267 42.059 -0.412 0.000 0.903 127 L HN -0.136 nan 8.230 nan 0.000 0.435 128 L N -1.142 119.914 121.223 -0.278 0.000 2.201 128 L HA -0.179 4.156 4.340 -0.008 0.000 0.212 128 L C 2.517 179.371 176.870 -0.027 0.000 1.105 128 L CA 0.755 55.447 54.840 -0.248 0.000 0.775 128 L CB -0.403 41.461 42.059 -0.325 0.000 0.913 128 L HN 0.229 nan 8.230 nan 0.000 0.440 129 R N -0.010 120.392 120.500 -0.162 0.000 2.249 129 R HA -0.119 4.217 4.340 -0.008 0.000 0.230 129 R C 1.994 178.253 176.300 -0.068 0.000 1.121 129 R CA 1.041 57.053 56.100 -0.146 0.000 0.997 129 R CB -0.320 29.798 30.300 -0.303 0.000 0.867 129 R HN 0.318 nan 8.270 nan 0.000 0.465 130 A N -0.200 122.605 122.820 -0.025 0.000 2.238 130 A HA 0.035 4.350 4.320 -0.008 0.000 0.208 130 A C 0.628 178.054 177.584 -0.264 0.000 1.177 130 A CA 0.382 52.338 52.037 -0.135 0.000 0.804 130 A CB 0.047 18.933 19.000 -0.192 0.000 0.823 130 A HN 0.169 nan 8.150 nan 0.000 0.482 131 F N -1.172 118.743 119.950 -0.058 0.000 2.772 131 F HA 0.407 4.928 4.527 -0.008 0.000 0.302 131 F C 1.870 177.658 175.800 -0.020 0.000 1.136 131 F CA -0.184 57.805 58.000 -0.018 0.000 1.322 131 F CB -0.110 38.878 39.000 -0.020 0.000 0.967 131 F HN 0.198 nan 8.300 nan 0.000 0.513 132 A N 0.363 123.231 122.820 0.079 0.000 1.978 132 A HA -0.227 4.088 4.320 -0.008 0.000 0.220 132 A C 1.876 179.489 177.584 0.049 0.000 1.170 132 A CA 2.152 54.220 52.037 0.052 0.000 0.636 132 A CB -0.567 18.441 19.000 0.013 0.000 0.810 132 A HN 0.424 nan 8.150 nan 0.000 0.448 133 D N -0.693 119.727 120.400 0.032 0.000 2.319 133 D HA 0.123 4.759 4.640 -0.008 0.000 0.230 133 D C -0.093 176.238 176.300 0.051 0.000 1.094 133 D CA -0.045 53.971 54.000 0.027 0.000 0.856 133 D CB -0.538 40.260 40.800 -0.003 0.000 0.915 133 D HN 0.112 nan 8.370 nan 0.000 0.517 134 V N 3.029 123.000 119.914 0.094 0.000 2.368 134 V HA 0.267 4.382 4.120 -0.008 0.000 0.266 134 V C -1.993 174.158 176.094 0.095 0.000 1.045 134 V CA -1.583 60.785 62.300 0.113 0.000 0.899 134 V CB 1.004 32.944 31.823 0.194 0.000 1.006 134 V HN 0.108 nan 8.190 nan 0.000 0.470 135 P HA 0.093 nan 4.420 nan 0.000 0.271 135 P C -0.267 177.086 177.300 0.088 0.000 1.216 135 P CA 0.180 63.321 63.100 0.067 0.000 0.771 135 P CB 0.527 32.255 31.700 0.047 0.000 0.864 136 D N -0.283 120.178 120.400 0.103 0.000 2.697 136 D HA -0.192 4.444 4.640 -0.008 0.000 0.235 136 D C 0.215 176.666 176.300 0.253 0.000 1.167 136 D CA 0.665 54.760 54.000 0.159 0.000 0.656 136 D CB -1.049 39.842 40.800 0.151 0.000 1.025 136 D HN 0.315 nan 8.370 nan 0.000 0.419 137 L N 1.573 122.907 121.223 0.186 0.000 2.410 137 L HA 0.144 4.480 4.340 -0.008 0.000 0.273 137 L C 0.319 177.326 176.870 0.229 0.000 1.152 137 L CA 0.427 55.379 54.840 0.187 0.000 0.855 137 L CB 0.539 42.665 42.059 0.112 0.000 1.129 137 L HN 0.127 nan 8.230 nan 0.000 0.463 138 H N 3.881 122.960 119.070 0.015 0.000 2.524 138 H HA 0.543 5.095 4.556 -0.007 0.000 0.353 138 H C -1.079 174.236 175.328 -0.022 0.000 1.136 138 H CA -1.116 54.941 56.048 0.014 0.000 1.193 138 H CB 2.086 31.867 29.762 0.032 0.000 1.558 138 H HN 0.386 nan 8.280 nan 0.000 0.515 139 V N 3.720 123.652 119.914 0.031 0.000 2.448 139 V HA 0.141 4.256 4.120 -0.008 0.000 0.295 139 V C -0.195 175.881 176.094 -0.029 0.000 1.025 139 V CA -0.715 61.600 62.300 0.025 0.000 0.859 139 V CB 1.917 33.731 31.823 -0.015 0.000 0.988 139 V HN 0.443 nan 8.190 nan 0.000 0.431 140 V N 5.628 125.572 119.914 0.049 0.000 2.328 140 V HA 0.405 4.521 4.120 -0.008 0.000 0.278 140 V C -0.011 176.162 176.094 0.131 0.000 1.021 140 V CA -0.355 62.004 62.300 0.098 0.000 0.838 140 V CB 1.370 33.348 31.823 0.258 0.000 0.999 140 V HN 0.948 nan 8.190 nan 0.000 0.447 141 Q N 5.895 125.689 119.800 -0.010 0.000 2.333 141 Q HA 0.579 4.914 4.340 -0.008 0.000 0.265 141 Q C -1.613 174.389 176.000 0.003 0.000 0.989 141 Q CA -0.684 55.118 55.803 -0.001 0.000 0.842 141 Q CB 1.644 30.240 28.738 -0.237 0.000 1.262 141 Q HN 0.693 nan 8.270 nan 0.000 0.451 142 L N 4.053 125.298 121.223 0.037 0.000 2.264 142 L HA 0.551 4.886 4.340 -0.008 0.000 0.289 142 L C -0.490 176.394 176.870 0.024 0.000 1.044 142 L CA -0.287 54.525 54.840 -0.048 0.000 0.807 142 L CB 1.072 43.044 42.059 -0.146 0.000 1.192 142 L HN 0.739 nan 8.230 nan 0.000 0.425 143 D N 1.358 121.763 120.400 0.008 0.000 2.706 143 D HA 0.276 4.912 4.640 -0.008 0.000 0.227 143 D C -0.086 176.232 176.300 0.029 0.000 1.233 143 D CA -0.335 53.725 54.000 0.100 0.000 0.768 143 D CB 2.168 43.102 40.800 0.223 0.000 1.490 143 D HN 0.431 nan 8.370 nan 0.000 0.458 144 A N 1.781 124.593 122.820 -0.013 0.000 2.123 144 A HA 0.131 4.446 4.320 -0.008 0.000 0.214 144 A C 0.270 177.666 177.584 -0.313 0.000 1.152 144 A CA 1.007 52.922 52.037 -0.204 0.000 0.728 144 A CB -0.238 18.550 19.000 -0.352 0.000 0.814 144 A HN 0.553 nan 8.150 nan 0.000 0.464 145 H N -2.823 116.326 119.070 0.132 0.000 2.670 145 H HA 0.495 5.046 4.556 -0.008 0.000 0.361 145 H C 0.534 175.973 175.328 0.186 0.000 1.169 145 H CA -0.776 55.349 56.048 0.129 0.000 1.198 145 H CB 1.429 31.233 29.762 0.069 0.000 1.700 145 H HN 0.028 nan 8.280 nan 0.000 0.542 146 L N 0.538 121.976 121.223 0.358 0.000 2.095 146 L HA 0.017 4.352 4.340 -0.008 0.000 0.204 146 L C 0.036 177.069 176.870 0.272 0.000 1.080 146 L CA 1.249 56.249 54.840 0.267 0.000 0.759 146 L CB -0.311 41.927 42.059 0.298 0.000 0.914 146 L HN 0.747 nan 8.230 nan 0.000 0.439 147 D N -0.948 119.616 120.400 0.272 0.000 2.723 147 D HA -0.297 4.338 4.640 -0.008 0.000 0.236 147 D C 0.043 176.549 176.300 0.345 0.000 1.138 147 D CA 0.881 55.023 54.000 0.237 0.000 0.676 147 D CB -1.598 39.305 40.800 0.172 0.000 1.069 147 D HN 0.366 nan 8.370 nan 0.000 0.430 148 F N 0.214 120.240 119.950 0.126 0.000 2.805 148 F HA 0.146 4.668 4.527 -0.008 0.000 0.317 148 F C 0.594 176.424 175.800 0.051 0.000 1.146 148 F CA -0.052 58.015 58.000 0.111 0.000 1.265 148 F CB 0.764 39.838 39.000 0.122 0.000 0.992 148 F HN -0.288 nan 8.300 nan 0.000 0.511 149 T N 0.523 115.099 114.554 0.037 0.000 2.913 149 T HA 0.006 4.352 4.350 -0.008 0.000 0.297 149 T C 0.906 175.519 174.700 -0.146 0.000 1.029 149 T CA 0.058 62.141 62.100 -0.029 0.000 1.104 149 T CB 1.282 70.145 68.868 -0.008 0.000 0.964 149 T HN 0.226 nan 8.240 nan 0.000 0.532 150 D N 1.576 121.891 120.400 -0.142 0.000 2.107 150 D HA 0.001 4.637 4.640 -0.008 0.000 0.204 150 D C 0.419 176.606 176.300 -0.188 0.000 0.978 150 D CA 1.088 54.974 54.000 -0.190 0.000 0.852 150 D CB 0.316 41.025 40.800 -0.152 0.000 1.008 150 D HN 0.492 nan 8.370 nan 0.000 0.458 151 T N -0.082 114.388 114.554 -0.140 0.000 2.861 151 T HA 0.531 4.876 4.350 -0.008 0.000 0.287 151 T C -0.720 173.925 174.700 -0.092 0.000 1.003 151 T CA -0.705 61.312 62.100 -0.138 0.000 0.977 151 T CB 2.443 71.230 68.868 -0.135 0.000 0.996 151 T HN -0.037 nan 8.240 nan 0.000 0.448 152 R N 2.303 122.753 120.500 -0.083 0.000 2.564 152 R HA 0.331 4.666 4.340 -0.008 0.000 0.284 152 R C -0.674 175.600 176.300 -0.043 0.000 1.031 152 R CA -0.486 55.582 56.100 -0.053 0.000 0.904 152 R CB 0.617 30.893 30.300 -0.040 0.000 1.199 152 R HN 0.863 nan 8.270 nan 0.000 0.443 153 N N 3.382 122.061 118.700 -0.035 0.000 2.714 153 N HA -0.216 4.520 4.740 -0.008 0.000 0.252 153 N C -1.100 174.392 175.510 -0.029 0.000 1.014 153 N CA 1.367 54.402 53.050 -0.025 0.000 0.735 153 N CB -0.703 37.776 38.487 -0.012 0.000 0.924 153 N HN 0.849 nan 8.380 nan 0.000 0.540 154 D N -2.464 117.909 120.400 -0.045 0.000 2.870 154 D HA -0.199 4.436 4.640 -0.008 0.000 0.228 154 D C -0.193 176.063 176.300 -0.075 0.000 1.147 154 D CA 1.847 55.813 54.000 -0.056 0.000 0.757 154 D CB -1.045 39.733 40.800 -0.036 0.000 1.091 154 D HN 0.568 nan 8.370 nan 0.000 0.429 155 T N -1.367 113.127 114.554 -0.099 0.000 2.900 155 T HA 0.316 4.662 4.350 -0.008 0.000 0.303 155 T C 0.440 174.984 174.700 -0.260 0.000 1.142 155 T CA -0.598 61.410 62.100 -0.153 0.000 1.007 155 T CB 1.875 70.719 68.868 -0.041 0.000 1.156 155 T HN -0.207 nan 8.240 nan 0.000 0.490 156 K N 1.566 121.648 120.400 -0.531 0.000 2.354 156 K HA 0.142 4.457 4.320 -0.008 0.000 0.194 156 K C 0.649 176.938 176.600 -0.518 0.000 1.038 156 K CA 0.273 56.147 56.287 -0.688 0.000 1.052 156 K CB 0.373 32.190 32.500 -1.138 0.000 0.861 156 K HN 0.703 nan 8.250 nan 0.000 0.535 157 W N 2.582 123.883 121.300 0.002 0.000 3.239 157 W HA 0.073 4.728 4.660 -0.008 0.000 0.368 157 W C 0.940 177.507 176.519 0.081 0.000 1.154 157 W CA -0.770 56.614 57.345 0.065 0.000 1.860 157 W CB 0.110 29.702 29.460 0.220 0.000 1.094 157 W HN -0.129 nan 8.180 nan 0.000 0.643 158 S N 1.461 117.275 115.700 0.191 0.000 2.606 158 S HA -0.069 4.396 4.470 -0.008 0.000 0.257 158 S C 1.338 176.016 174.600 0.129 0.000 1.327 158 S CA -0.002 58.289 58.200 0.151 0.000 0.984 158 S CB 0.519 63.759 63.200 0.065 0.000 0.941 158 S HN 0.342 nan 8.310 nan 0.000 0.576 159 N N 0.100 118.873 118.700 0.121 0.000 2.521 159 N HA -0.011 4.724 4.740 -0.008 0.000 0.188 159 N C 0.666 176.205 175.510 0.048 0.000 1.146 159 N CA 0.448 53.567 53.050 0.116 0.000 0.893 159 N CB -0.577 38.006 38.487 0.160 0.000 0.975 159 N HN 0.427 nan 8.380 nan 0.000 0.451 160 S N -0.884 114.829 115.700 0.022 0.000 2.556 160 S HA 0.183 4.648 4.470 -0.008 0.000 0.216 160 S C 0.684 175.279 174.600 -0.008 0.000 0.970 160 S CA -0.323 57.878 58.200 0.003 0.000 0.912 160 S CB 0.209 63.401 63.200 -0.014 0.000 0.790 160 S HN 0.360 nan 8.310 nan 0.000 0.504 161 S N 1.335 117.008 115.700 -0.046 0.000 2.780 161 S HA 0.162 4.628 4.470 -0.008 0.000 0.248 161 S C -1.508 172.982 174.600 -0.183 0.000 1.036 161 S CA -0.461 57.670 58.200 -0.115 0.000 1.061 161 S CB 0.228 63.335 63.200 -0.155 0.000 1.037 161 S HN 0.362 nan 8.310 nan 0.000 0.584 162 P HA -0.144 nan 4.420 nan 0.000 0.216 162 P C 0.892 177.947 177.300 -0.407 0.000 1.157 162 P CA 1.431 64.320 63.100 -0.351 0.000 0.880 162 P CB -0.233 31.166 31.700 -0.501 0.000 0.791 163 F N -0.545 119.397 119.950 -0.013 0.000 2.456 163 F HA 0.033 4.555 4.527 -0.008 0.000 0.298 163 F C 2.848 178.654 175.800 0.011 0.000 1.104 163 F CA 0.396 58.456 58.000 0.099 0.000 1.435 163 F CB -0.667 38.475 39.000 0.237 0.000 1.078 163 F HN -0.181 nan 8.300 nan 0.000 0.546 164 R N 0.918 121.277 120.500 -0.235 0.000 2.066 164 R HA -0.028 4.308 4.340 -0.008 0.000 0.232 164 R C 2.279 178.340 176.300 -0.400 0.000 1.131 164 R CA 1.284 56.918 56.100 -0.776 0.000 0.955 164 R CB -0.326 29.500 30.300 -0.790 0.000 0.851 164 R HN -0.091 nan 8.270 nan 0.000 0.432 165 R N 0.235 120.498 120.500 -0.394 0.000 2.081 165 R HA -0.009 4.327 4.340 -0.008 0.000 0.235 165 R C 2.123 178.261 176.300 -0.269 0.000 1.131 165 R CA 1.552 57.329 56.100 -0.539 0.000 0.960 165 R CB -1.047 28.568 30.300 -1.142 0.000 0.856 165 R HN 0.364 nan 8.270 nan 0.000 0.436 166 A N 0.393 123.199 122.820 -0.023 0.000 1.902 166 A HA -0.176 4.139 4.320 -0.008 0.000 0.217 166 A C 2.635 180.320 177.584 0.168 0.000 1.181 166 A CA 1.636 53.818 52.037 0.240 0.000 0.623 166 A CB -0.859 18.243 19.000 0.171 0.000 0.818 166 A HN 0.405 nan 8.150 nan 0.000 0.443 167 C N 0.168 119.561 119.300 0.156 0.000 2.440 167 C HA -0.059 4.396 4.460 -0.008 0.000 0.278 167 C C 2.478 177.533 174.990 0.108 0.000 1.295 167 C CA 1.058 60.186 59.018 0.183 0.000 1.738 167 C CB -1.193 26.748 27.740 0.337 0.000 1.987 167 C HN 0.839 nan 8.230 nan 0.000 0.492 168 E N 0.976 121.201 120.200 0.042 0.000 2.511 168 E HA 0.118 4.463 4.350 -0.008 0.000 0.196 168 E C 1.453 178.088 176.600 0.059 0.000 1.066 168 E CA 1.001 57.415 56.400 0.023 0.000 0.871 168 E CB -0.059 29.616 29.700 -0.042 0.000 0.863 168 E HN 0.607 nan 8.360 nan 0.000 0.520 169 A N 0.943 123.826 122.820 0.106 0.000 2.358 169 A HA 0.322 4.637 4.320 -0.008 0.000 0.223 169 A C 0.634 178.277 177.584 0.098 0.000 1.218 169 A CA -0.255 51.861 52.037 0.131 0.000 0.942 169 A CB 0.512 19.663 19.000 0.251 0.000 1.005 169 A HN 0.162 nan 8.150 nan 0.000 0.514 170 L N 0.948 122.229 121.223 0.097 0.000 2.442 170 L HA 0.334 4.669 4.340 -0.008 0.000 0.261 170 L C -1.960 174.956 176.870 0.078 0.000 1.000 170 L CA -1.611 53.276 54.840 0.078 0.000 0.882 170 L CB 2.249 44.353 42.059 0.076 0.000 1.207 170 L HN 0.024 nan 8.230 nan 0.000 0.443 171 P HA -0.136 nan 4.420 nan 0.000 0.225 171 P C 0.651 177.990 177.300 0.064 0.000 1.148 171 P CA 1.047 64.184 63.100 0.062 0.000 0.779 171 P CB 0.132 31.861 31.700 0.048 0.000 0.780 172 N N 0.149 118.888 118.700 0.065 0.000 2.494 172 N HA -0.064 4.671 4.740 -0.008 0.000 0.182 172 N C 0.776 176.332 175.510 0.077 0.000 1.076 172 N CA 0.045 53.136 53.050 0.069 0.000 0.908 172 N CB -0.729 37.799 38.487 0.069 0.000 0.967 172 N HN 0.240 nan 8.380 nan 0.000 0.449 173 L N 2.703 123.972 121.223 0.076 0.000 2.404 173 L HA 0.104 4.439 4.340 -0.008 0.000 0.277 173 L C 1.315 178.225 176.870 0.067 0.000 1.184 173 L CA -0.419 54.462 54.840 0.067 0.000 1.013 173 L CB 0.588 42.695 42.059 0.080 0.000 1.318 173 L HN -0.031 nan 8.230 nan 0.000 0.435 174 V N 0.977 120.911 119.914 0.033 0.000 2.951 174 V HA 0.085 4.201 4.120 -0.008 0.000 0.255 174 V C 0.792 176.889 176.094 0.005 0.000 1.088 174 V CA 0.479 62.791 62.300 0.022 0.000 1.109 174 V CB -0.647 31.185 31.823 0.016 0.000 0.724 174 V HN 0.772 nan 8.190 nan 0.000 0.471 175 H N -0.897 117.978 119.070 -0.326 0.000 3.046 175 H HA 0.655 5.206 4.556 -0.008 0.000 0.363 175 H C -1.944 173.110 175.328 -0.457 0.000 1.203 175 H CA -0.838 54.979 56.048 -0.385 0.000 1.169 175 H CB 2.528 31.922 29.762 -0.613 0.000 1.851 175 H HN 0.224 nan 8.280 nan 0.000 0.546 176 I N 2.831 122.644 120.570 -1.262 0.000 2.569 176 I HA 0.178 4.343 4.170 -0.008 0.000 0.290 176 I C -0.554 175.006 176.117 -0.928 0.000 1.088 176 I CA -0.566 60.139 61.300 -0.992 0.000 1.047 176 I CB 2.426 39.739 38.000 -1.144 0.000 1.237 176 I HN 0.449 nan 8.210 nan 0.000 0.421 177 T N 3.406 117.684 114.554 -0.461 0.000 2.791 177 T HA 0.379 4.725 4.350 -0.008 0.000 0.288 177 T C -0.274 174.304 174.700 -0.203 0.000 0.999 177 T CA -0.441 61.519 62.100 -0.234 0.000 0.952 177 T CB 1.260 70.124 68.868 -0.007 0.000 0.938 177 T HN 0.469 nan 8.240 nan 0.000 0.444 178 T N 3.253 117.687 114.554 -0.200 0.000 2.771 178 T HA 0.588 4.933 4.350 -0.008 0.000 0.281 178 T C -0.172 174.471 174.700 -0.095 0.000 0.982 178 T CA -0.578 61.427 62.100 -0.158 0.000 0.978 178 T CB 1.057 69.823 68.868 -0.170 0.000 0.930 178 T HN 0.327 nan 8.240 nan 0.000 0.447 179 V N 1.974 121.843 119.914 -0.075 0.000 2.604 179 V HA 0.803 4.918 4.120 -0.008 0.000 0.305 179 V C 0.996 177.041 176.094 -0.081 0.000 1.043 179 V CA -0.286 61.971 62.300 -0.072 0.000 0.888 179 V CB 1.307 33.088 31.823 -0.071 0.000 0.995 179 V HN 1.156 nan 8.190 nan 0.000 0.429 180 G N 3.611 112.368 108.800 -0.073 0.000 2.184 180 G HA2 -0.157 3.799 3.960 -0.008 0.000 0.206 180 G HA3 -0.157 3.799 3.960 -0.008 0.000 0.206 180 G C -0.011 174.869 174.900 -0.034 0.000 0.995 180 G CA -0.371 44.682 45.100 -0.078 0.000 0.651 180 G HN 0.584 nan 8.290 nan 0.000 0.511 181 L N 1.224 122.447 121.223 0.001 0.000 2.540 181 L HA 0.461 4.797 4.340 -0.008 0.000 0.276 181 L C 1.192 178.145 176.870 0.139 0.000 1.212 181 L CA 0.626 55.526 54.840 0.100 0.000 0.893 181 L CB 0.254 42.357 42.059 0.074 0.000 1.138 181 L HN 0.648 nan 8.230 nan 0.000 0.491 182 R N 2.001 122.663 120.500 0.269 0.000 2.741 182 R HA 0.827 5.163 4.340 -0.008 0.000 0.276 182 R C -0.709 175.693 176.300 0.170 0.000 1.028 182 R CA -0.579 55.654 56.100 0.223 0.000 0.865 182 R CB 1.640 31.978 30.300 0.064 0.000 1.268 182 R HN 0.728 nan 8.270 nan 0.000 0.475 183 G N -0.155 108.733 108.800 0.147 0.000 2.362 183 G HA2 0.054 4.009 3.960 -0.008 0.000 0.656 183 G HA3 0.054 4.009 3.960 -0.008 0.000 0.656 183 G C -0.236 174.717 174.900 0.088 0.000 1.376 183 G CA -0.477 44.630 45.100 0.012 0.000 0.971 183 G HN 0.449 nan 8.290 nan 0.000 0.636 184 L N -0.614 120.622 121.223 0.022 0.000 2.341 184 L HA 0.266 4.602 4.340 -0.008 0.000 0.214 184 L C 1.671 178.579 176.870 0.063 0.000 1.115 184 L CA 0.691 55.564 54.840 0.056 0.000 0.820 184 L CB 0.013 42.087 42.059 0.026 0.000 0.944 184 L HN 0.473 nan 8.230 nan 0.000 0.452 185 R N -0.192 120.278 120.500 -0.050 0.000 2.599 185 R HA 0.514 4.850 4.340 -0.008 0.000 0.295 185 R C -1.817 174.321 176.300 -0.269 0.000 0.963 185 R CA -0.484 55.583 56.100 -0.055 0.000 0.883 185 R CB 1.651 31.912 30.300 -0.065 0.000 1.171 185 R HN -0.208 nan 8.270 nan 0.000 0.450 186 F N 1.044 121.019 119.950 0.042 0.000 2.578 186 F HA 0.181 4.704 4.527 -0.008 0.000 0.311 186 F C -0.121 175.703 175.800 0.041 0.000 1.094 186 F CA -0.886 57.145 58.000 0.051 0.000 0.923 186 F CB 1.867 40.891 39.000 0.039 0.000 1.230 186 F HN 0.405 nan 8.300 nan 0.000 0.450 187 D N 5.097 125.623 120.400 0.210 0.000 2.338 187 D HA 0.133 4.768 4.640 -0.008 0.000 0.255 187 D C -1.485 174.902 176.300 0.144 0.000 1.237 187 D CA -2.116 51.964 54.000 0.134 0.000 0.883 187 D CB 1.317 42.180 40.800 0.105 0.000 1.087 187 D HN 0.162 nan 8.370 nan 0.000 0.485 188 P HA -0.169 nan 4.420 nan 0.000 0.218 188 P C 1.074 178.413 177.300 0.065 0.000 1.149 188 P CA 0.691 63.837 63.100 0.077 0.000 0.817 188 P CB 0.526 32.258 31.700 0.054 0.000 0.785 189 E N 0.552 120.789 120.200 0.061 0.000 2.072 189 E HA -0.103 4.242 4.350 -0.008 0.000 0.190 189 E C 2.019 178.674 176.600 0.093 0.000 0.982 189 E CA 1.227 57.659 56.400 0.053 0.000 0.803 189 E CB -0.475 29.242 29.700 0.029 0.000 0.755 189 E HN 0.106 nan 8.360 nan 0.000 0.453 190 A N 0.668 123.564 122.820 0.127 0.000 1.898 190 A HA -0.099 4.217 4.320 -0.008 0.000 0.216 190 A C 2.570 180.294 177.584 0.234 0.000 1.181 190 A CA 1.458 53.632 52.037 0.230 0.000 0.620 190 A CB -0.691 18.446 19.000 0.229 0.000 0.819 190 A HN 0.172 nan 8.150 nan 0.000 0.442 191 V N -0.023 119.977 119.914 0.143 0.000 2.295 191 V HA -0.256 3.860 4.120 -0.008 0.000 0.246 191 V C 3.070 179.174 176.094 0.017 0.000 1.049 191 V CA 1.998 64.335 62.300 0.061 0.000 1.024 191 V CB -1.278 30.563 31.823 0.030 0.000 0.648 191 V HN 0.610 nan 8.190 nan 0.000 0.447 192 A N 0.007 122.847 122.820 0.033 0.000 1.902 192 A HA -0.127 4.188 4.320 -0.008 0.000 0.217 192 A C 2.420 180.012 177.584 0.013 0.000 1.181 192 A CA 2.142 54.186 52.037 0.010 0.000 0.623 192 A CB -0.827 18.183 19.000 0.017 0.000 0.818 192 A HN 0.583 nan 8.150 nan 0.000 0.443 193 A N -0.289 122.579 122.820 0.081 0.000 1.933 193 A HA 0.175 4.490 4.320 -0.008 0.000 0.218 193 A C 2.463 180.077 177.584 0.050 0.000 1.175 193 A CA 2.034 54.156 52.037 0.141 0.000 0.628 193 A CB -0.877 18.293 19.000 0.284 0.000 0.814 193 A HN 1.008 nan 8.150 nan 0.000 0.444 194 A N -0.171 122.576 122.820 -0.121 0.000 1.873 194 A HA -0.111 4.205 4.320 -0.008 0.000 0.215 194 A C 2.250 179.580 177.584 -0.424 0.000 1.186 194 A CA 1.357 53.036 52.037 -0.596 0.000 0.616 194 A CB -0.427 18.254 19.000 -0.532 0.000 0.823 194 A HN 0.530 nan 8.150 nan 0.000 0.442 195 R N -0.458 119.917 120.500 -0.209 0.000 2.075 195 R HA -0.054 4.282 4.340 -0.008 0.000 0.232 195 R C 2.459 178.676 176.300 -0.138 0.000 1.126 195 R CA 1.101 57.115 56.100 -0.144 0.000 0.963 195 R CB -0.497 29.750 30.300 -0.088 0.000 0.858 195 R HN 0.500 nan 8.270 nan 0.000 0.435 196 A N 1.519 124.267 122.820 -0.120 0.000 1.948 196 A HA -0.185 4.131 4.320 -0.008 0.000 0.220 196 A C 1.899 179.410 177.584 -0.122 0.000 1.177 196 A CA 1.325 53.309 52.037 -0.088 0.000 0.636 196 A CB -0.350 18.620 19.000 -0.050 0.000 0.815 196 A HN 0.251 nan 8.150 nan 0.000 0.449 197 R N -1.436 118.922 120.500 -0.236 0.000 2.313 197 R HA 0.201 4.536 4.340 -0.008 0.000 0.199 197 R C 1.190 177.352 176.300 -0.231 0.000 0.958 197 R CA 0.505 56.434 56.100 -0.284 0.000 1.047 197 R CB -0.142 29.847 30.300 -0.518 0.000 0.955 197 R HN 0.719 nan 8.270 nan 0.000 0.481 198 G N 1.454 110.152 108.800 -0.170 0.000 2.136 198 G HA2 -0.248 3.708 3.960 -0.008 0.000 0.242 198 G HA3 -0.248 3.708 3.960 -0.008 0.000 0.242 198 G C -0.175 174.797 174.900 0.121 0.000 0.989 198 G CA -0.091 45.002 45.100 -0.012 0.000 0.682 198 G HN 0.349 nan 8.290 nan 0.000 0.522 199 H N 0.442 119.422 119.070 -0.149 0.000 2.757 199 H HA 0.469 5.021 4.556 -0.007 0.000 0.370 199 H C 0.750 175.958 175.328 -0.199 0.000 1.172 199 H CA 0.740 56.580 56.048 -0.346 0.000 1.426 199 H CB 0.520 29.983 29.762 -0.497 0.000 1.438 199 H HN 0.125 nan 8.280 nan 0.000 0.612 200 T N 3.296 117.778 114.554 -0.121 0.000 2.767 200 T HA 0.458 4.804 4.350 -0.008 0.000 0.284 200 T C 0.709 175.350 174.700 -0.098 0.000 0.973 200 T CA -0.540 61.551 62.100 -0.015 0.000 0.996 200 T CB 0.337 69.269 68.868 0.106 0.000 0.927 200 T HN 0.295 nan 8.240 nan 0.000 0.456 201 I N 4.496 125.017 120.570 -0.082 0.000 2.355 201 I HA 0.432 4.597 4.170 -0.008 0.000 0.288 201 I C -0.415 175.649 176.117 -0.088 0.000 0.999 201 I CA -0.631 60.606 61.300 -0.104 0.000 1.163 201 I CB 1.217 39.143 38.000 -0.124 0.000 1.316 201 I HN 0.487 nan 8.210 nan 0.000 0.454 202 I N 8.437 128.958 120.570 -0.081 0.000 2.428 202 I HA 0.330 4.496 4.170 -0.008 0.000 0.279 202 I C -2.410 173.664 176.117 -0.071 0.000 1.040 202 I CA -1.937 59.323 61.300 -0.067 0.000 1.171 202 I CB 1.166 39.136 38.000 -0.051 0.000 1.312 202 I HN 0.197 nan 8.210 nan 0.000 0.470 203 P HA 0.084 nan 4.420 nan 0.000 0.269 203 P C 0.744 178.014 177.300 -0.049 0.000 1.215 203 P CA -0.411 62.645 63.100 -0.074 0.000 0.780 203 P CB 0.670 32.312 31.700 -0.097 0.000 0.898 204 M N 1.955 121.535 119.600 -0.034 0.000 2.267 204 M HA -0.182 4.293 4.480 -0.008 0.000 0.263 204 M C 0.935 177.220 176.300 -0.025 0.000 1.063 204 M CA 1.877 57.158 55.300 -0.032 0.000 1.090 204 M CB -1.159 31.428 32.600 -0.022 0.000 1.392 204 M HN 0.229 nan 8.290 nan 0.000 0.422 205 D N 0.169 120.556 120.400 -0.023 0.000 2.144 205 D HA -0.162 4.473 4.640 -0.008 0.000 0.199 205 D C 1.492 177.778 176.300 -0.022 0.000 0.984 205 D CA 1.468 55.456 54.000 -0.019 0.000 0.834 205 D CB -0.444 40.344 40.800 -0.019 0.000 0.955 205 D HN 0.422 nan 8.370 nan 0.000 0.465 206 D N -0.024 120.358 120.400 -0.030 0.000 2.144 206 D HA -0.088 4.547 4.640 -0.008 0.000 0.200 206 D C 2.268 178.553 176.300 -0.024 0.000 0.978 206 D CA 0.298 54.281 54.000 -0.028 0.000 0.833 206 D CB -0.157 40.622 40.800 -0.035 0.000 0.961 206 D HN 0.057 nan 8.370 nan 0.000 0.470 207 V N 0.598 120.495 119.914 -0.028 0.000 2.358 207 V HA -0.220 3.896 4.120 -0.008 0.000 0.246 207 V C 2.377 178.460 176.094 -0.017 0.000 1.047 207 V CA 1.899 64.183 62.300 -0.027 0.000 1.035 207 V CB -0.738 31.062 31.823 -0.039 0.000 0.658 207 V HN 0.242 nan 8.190 nan 0.000 0.452 208 T N 0.384 114.930 114.554 -0.014 0.000 2.737 208 T HA -0.100 4.246 4.350 -0.008 0.000 0.265 208 T C 2.077 176.774 174.700 -0.005 0.000 1.038 208 T CA 1.578 63.675 62.100 -0.006 0.000 1.144 208 T CB -0.406 68.460 68.868 -0.003 0.000 0.866 208 T HN 0.550 nan 8.240 nan 0.000 0.434 209 A N 0.919 123.734 122.820 -0.008 0.000 1.898 209 A HA 0.029 4.345 4.320 -0.008 0.000 0.216 209 A C 1.177 178.757 177.584 -0.007 0.000 1.181 209 A CA 1.422 53.455 52.037 -0.007 0.000 0.620 209 A CB -0.112 18.882 19.000 -0.010 0.000 0.819 209 A HN 0.482 nan 8.150 nan 0.000 0.442 210 D N -1.462 118.933 120.400 -0.009 0.000 2.411 210 D HA 0.169 4.804 4.640 -0.008 0.000 0.239 210 D C 0.509 176.803 176.300 -0.009 0.000 1.307 210 D CA -0.503 53.493 54.000 -0.008 0.000 0.930 210 D CB 0.128 40.923 40.800 -0.008 0.000 1.395 210 D HN -0.016 nan 8.370 nan 0.000 0.536 211 L N 2.686 123.905 121.223 -0.008 0.000 2.042 211 L HA -0.060 4.276 4.340 -0.008 0.000 0.210 211 L C 1.761 178.626 176.870 -0.008 0.000 1.076 211 L CA 2.446 57.280 54.840 -0.009 0.000 0.749 211 L CB -0.994 41.061 42.059 -0.006 0.000 0.893 211 L HN 0.478 nan 8.230 nan 0.000 0.432 212 A N -0.163 122.655 122.820 -0.005 0.000 1.940 212 A HA -0.132 4.183 4.320 -0.008 0.000 0.219 212 A C 2.339 179.920 177.584 -0.005 0.000 1.176 212 A CA 1.556 53.591 52.037 -0.003 0.000 0.631 212 A CB -1.230 17.769 19.000 -0.001 0.000 0.814 212 A HN 0.528 nan 8.150 nan 0.000 0.446 213 G N -0.931 107.865 108.800 -0.007 0.000 2.443 213 G HA2 -0.010 3.946 3.960 -0.008 0.000 0.219 213 G HA3 -0.010 3.946 3.960 -0.008 0.000 0.219 213 G C 1.419 176.314 174.900 -0.009 0.000 1.131 213 G CA 1.134 46.229 45.100 -0.008 0.000 0.775 213 G HN 0.320 nan 8.290 nan 0.000 0.547 214 V N 0.917 120.824 119.914 -0.011 0.000 2.346 214 V HA -0.036 4.079 4.120 -0.008 0.000 0.244 214 V C 2.846 178.936 176.094 -0.006 0.000 1.037 214 V CA 1.129 63.422 62.300 -0.012 0.000 1.029 214 V CB -0.410 31.401 31.823 -0.020 0.000 0.663 214 V HN 0.329 nan 8.190 nan 0.000 0.454 215 L N 0.484 121.704 121.223 -0.006 0.000 2.127 215 L HA -0.157 4.178 4.340 -0.008 0.000 0.211 215 L C 2.563 179.433 176.870 0.000 0.000 1.089 215 L CA 1.491 56.330 54.840 -0.002 0.000 0.757 215 L CB -0.794 41.263 42.059 -0.004 0.000 0.899 215 L HN 0.381 nan 8.230 nan 0.000 0.434 216 A N -0.697 122.122 122.820 -0.002 0.000 2.168 216 A HA -0.135 4.180 4.320 -0.008 0.000 0.215 216 A C 2.074 179.658 177.584 -0.001 0.000 1.152 216 A CA 0.893 52.928 52.037 -0.003 0.000 0.716 216 A CB -0.210 18.787 19.000 -0.004 0.000 0.794 216 A HN 0.513 nan 8.150 nan 0.000 0.465 217 Q N -0.613 119.189 119.800 0.004 0.000 2.356 217 Q HA 0.283 4.619 4.340 -0.008 0.000 0.205 217 Q C -0.175 175.843 176.000 0.030 0.000 0.901 217 Q CA -0.243 55.568 55.803 0.012 0.000 0.938 217 Q CB 0.177 28.923 28.738 0.013 0.000 1.081 217 Q HN 0.570 nan 8.270 nan 0.000 0.517 218 L N 3.072 124.311 121.223 0.027 0.000 2.452 218 L HA 0.201 4.536 4.340 -0.008 0.000 0.267 218 L C -1.785 175.104 176.870 0.032 0.000 1.188 218 L CA -1.810 53.057 54.840 0.045 0.000 0.821 218 L CB -0.152 41.932 42.059 0.041 0.000 1.102 218 L HN -0.024 nan 8.230 nan 0.000 0.470 219 P HA 0.162 nan 4.420 nan 0.000 0.269 219 P C -1.159 176.109 177.300 -0.053 0.000 1.215 219 P CA -0.218 62.876 63.100 -0.011 0.000 0.780 219 P CB 0.735 32.430 31.700 -0.009 0.000 0.898 220 R N 0.158 120.607 120.500 -0.084 0.000 2.575 220 R HA 0.504 4.839 4.340 -0.008 0.000 0.293 220 R C 0.453 176.692 176.300 -0.102 0.000 0.983 220 R CA -0.287 55.768 56.100 -0.075 0.000 0.887 220 R CB 1.592 31.862 30.300 -0.049 0.000 1.184 220 R HN 0.798 nan 8.270 nan 0.000 0.445 221 G N 2.024 110.769 108.800 -0.093 0.000 2.249 221 G HA2 -0.258 3.698 3.960 -0.008 0.000 0.273 221 G HA3 -0.258 3.698 3.960 -0.008 0.000 0.273 221 G C -0.070 174.747 174.900 -0.138 0.000 1.036 221 G CA 0.213 45.257 45.100 -0.093 0.000 0.824 221 G HN 0.381 nan 8.290 nan 0.000 0.504 222 Q N -0.569 119.111 119.800 -0.200 0.000 2.378 222 Q HA 0.400 4.735 4.340 -0.008 0.000 0.276 222 Q C -0.016 175.866 176.000 -0.196 0.000 1.083 222 Q CA -0.995 54.632 55.803 -0.294 0.000 0.856 222 Q CB 0.735 29.071 28.738 -0.670 0.000 1.383 222 Q HN 0.261 nan 8.270 nan 0.000 0.458 223 N N 0.426 119.039 118.700 -0.146 0.000 2.408 223 N HA 0.286 5.021 4.740 -0.008 0.000 0.257 223 N C -0.961 174.511 175.510 -0.062 0.000 1.064 223 N CA 0.000 53.014 53.050 -0.060 0.000 0.952 223 N CB 1.165 39.662 38.487 0.018 0.000 1.093 223 N HN 0.154 nan 8.380 nan 0.000 0.490 224 V N 3.231 123.068 119.914 -0.128 0.000 2.604 224 V HA 0.282 4.397 4.120 -0.008 0.000 0.305 224 V C -0.816 175.121 176.094 -0.262 0.000 1.043 224 V CA -0.877 61.300 62.300 -0.205 0.000 0.888 224 V CB 1.581 33.167 31.823 -0.395 0.000 0.995 224 V HN 0.514 nan 8.190 nan 0.000 0.429 225 Y N 4.679 124.795 120.300 -0.308 0.000 2.331 225 Y HA 0.627 5.173 4.550 -0.006 0.000 0.338 225 Y C -0.759 175.021 175.900 -0.201 0.000 0.992 225 Y CA -0.874 57.059 58.100 -0.278 0.000 1.121 225 Y CB 1.208 39.493 38.460 -0.292 0.000 1.184 225 Y HN 0.545 nan 8.280 nan 0.000 0.469 226 F N 4.156 123.895 119.950 -0.352 0.000 2.404 226 F HA 0.363 4.886 4.527 -0.007 0.000 0.345 226 F C 0.407 176.069 175.800 -0.229 0.000 1.110 226 F CA -0.467 57.416 58.000 -0.195 0.000 1.130 226 F CB 1.467 40.379 39.000 -0.146 0.000 1.129 226 F HN 0.428 nan 8.300 nan 0.000 0.500 227 S N 3.876 119.742 115.700 0.277 0.000 2.733 227 S HA 0.555 5.020 4.470 -0.008 0.000 0.307 227 S C -1.113 173.641 174.600 0.257 0.000 1.127 227 S CA -0.588 57.820 58.200 0.347 0.000 1.097 227 S CB 0.664 64.288 63.200 0.707 0.000 1.003 227 S HN 0.347 nan 8.310 nan 0.000 0.477 228 V N 5.247 125.254 119.914 0.154 0.000 2.328 228 V HA 0.389 4.504 4.120 -0.008 0.000 0.278 228 V C -0.090 176.054 176.094 0.082 0.000 1.021 228 V CA -0.853 61.515 62.300 0.115 0.000 0.838 228 V CB 1.331 33.217 31.823 0.104 0.000 0.999 228 V HN 0.818 nan 8.190 nan 0.000 0.447 229 D N 3.894 124.351 120.400 0.095 0.000 2.313 229 D HA 0.156 4.791 4.640 -0.008 0.000 0.239 229 D C 1.174 177.577 176.300 0.171 0.000 1.142 229 D CA -0.323 53.716 54.000 0.066 0.000 0.847 229 D CB 2.204 43.118 40.800 0.189 0.000 1.082 229 D HN 0.395 nan 8.370 nan 0.000 0.480 230 V N 2.040 122.072 119.914 0.197 0.000 2.688 230 V HA -0.221 3.895 4.120 -0.008 0.000 0.256 230 V C 1.313 177.601 176.094 0.324 0.000 1.084 230 V CA 1.954 64.445 62.300 0.318 0.000 1.103 230 V CB -0.790 31.150 31.823 0.195 0.000 0.688 230 V HN 0.550 nan 8.190 nan 0.000 0.480 231 D N 1.121 121.657 120.400 0.226 0.000 2.378 231 D HA 0.076 4.711 4.640 -0.008 0.000 0.227 231 D C 1.920 178.295 176.300 0.126 0.000 1.012 231 D CA 0.970 55.090 54.000 0.200 0.000 0.905 231 D CB -0.463 40.475 40.800 0.231 0.000 0.895 231 D HN 0.455 nan 8.370 nan 0.000 0.532 232 G N -0.749 108.090 108.800 0.066 0.000 2.448 232 G HA2 -0.017 3.938 3.960 -0.008 0.000 0.218 232 G HA3 -0.017 3.938 3.960 -0.008 0.000 0.218 232 G C 0.280 175.050 174.900 -0.217 0.000 1.135 232 G CA -0.163 44.862 45.100 -0.125 0.000 0.784 232 G HN 0.213 nan 8.290 nan 0.000 0.543 233 F N 0.857 120.826 119.950 0.032 0.000 2.382 233 F HA 0.244 4.767 4.527 -0.007 0.000 0.331 233 F C 0.878 176.703 175.800 0.040 0.000 1.121 233 F CA -1.127 56.892 58.000 0.031 0.000 1.183 233 F CB 0.660 39.683 39.000 0.039 0.000 1.207 233 F HN -0.109 nan 8.300 nan 0.000 0.555 234 D N 2.865 123.401 120.400 0.227 0.000 2.488 234 D HA -0.011 4.624 4.640 -0.008 0.000 0.238 234 D C -1.746 174.641 176.300 0.145 0.000 1.138 234 D CA -0.966 53.120 54.000 0.143 0.000 0.873 234 D CB 1.446 42.316 40.800 0.118 0.000 1.183 234 D HN 0.197 nan 8.370 nan 0.000 0.458 235 P HA -0.078 nan 4.420 nan 0.000 0.222 235 P C 0.692 178.041 177.300 0.081 0.000 1.147 235 P CA 0.934 64.093 63.100 0.099 0.000 0.790 235 P CB 0.205 31.957 31.700 0.087 0.000 0.780 236 A N -0.872 121.993 122.820 0.075 0.000 1.968 236 A HA -0.084 4.232 4.320 -0.008 0.000 0.217 236 A C 2.176 179.795 177.584 0.058 0.000 1.169 236 A CA 1.422 53.494 52.037 0.059 0.000 0.638 236 A CB -1.363 17.669 19.000 0.053 0.000 0.812 236 A HN 0.042 nan 8.150 nan 0.000 0.446 237 V N -0.089 119.873 119.914 0.079 0.000 2.379 237 V HA 0.029 4.145 4.120 -0.008 0.000 0.243 237 V C 0.690 176.814 176.094 0.050 0.000 1.035 237 V CA 0.953 63.294 62.300 0.069 0.000 1.035 237 V CB -0.278 31.613 31.823 0.113 0.000 0.673 237 V HN 0.433 nan 8.190 nan 0.000 0.457 238 I N 2.223 122.841 120.570 0.080 0.000 2.668 238 I HA 0.259 4.424 4.170 -0.008 0.000 0.276 238 I C -1.841 174.326 176.117 0.083 0.000 1.139 238 I CA -1.888 59.451 61.300 0.066 0.000 1.133 238 I CB 0.944 38.989 38.000 0.075 0.000 1.327 238 I HN 0.196 nan 8.210 nan 0.000 0.520 239 P HA -0.018 nan 4.420 nan 0.000 0.231 239 P C 0.971 178.306 177.300 0.059 0.000 1.168 239 P CA 0.582 63.719 63.100 0.062 0.000 0.779 239 P CB 0.533 32.260 31.700 0.046 0.000 0.844 240 G N 0.087 108.918 108.800 0.053 0.000 2.924 240 G HA2 0.249 4.205 3.960 -0.008 0.000 0.273 240 G HA3 0.249 4.205 3.960 -0.008 0.000 0.273 240 G C -0.419 174.521 174.900 0.066 0.000 0.734 240 G CA 0.271 45.401 45.100 0.050 0.000 2.065 240 G HN 0.243 nan 8.290 nan 0.000 0.580 241 T N -0.376 114.220 114.554 0.069 0.000 2.942 241 T HA 0.362 4.707 4.350 -0.008 0.000 0.327 241 T C 1.338 176.082 174.700 0.073 0.000 1.360 241 T CA 0.227 62.379 62.100 0.086 0.000 1.055 241 T CB 1.554 70.496 68.868 0.124 0.000 1.261 241 T HN 0.162 nan 8.240 nan 0.000 0.485 242 S N 2.023 117.765 115.700 0.069 0.000 2.359 242 S HA -0.028 4.437 4.470 -0.008 0.000 0.223 242 S C 0.799 175.501 174.600 0.169 0.000 1.039 242 S CA 1.727 59.954 58.200 0.044 0.000 1.042 242 S CB -0.192 63.048 63.200 0.066 0.000 0.915 242 S HN 0.675 nan 8.310 nan 0.000 0.439 243 S N 3.134 118.974 115.700 0.233 0.000 2.269 243 S HA 0.416 4.881 4.470 -0.008 0.000 0.194 243 S C -2.644 172.112 174.600 0.260 0.000 1.547 243 S CA -1.083 57.296 58.200 0.298 0.000 1.186 243 S CB 1.606 64.953 63.200 0.246 0.000 1.069 243 S HN 0.517 nan 8.310 nan 0.000 0.473 244 P HA 0.400 nan 4.420 nan 0.000 0.275 244 P C -0.572 176.806 177.300 0.129 0.000 1.228 244 P CA -0.202 62.993 63.100 0.159 0.000 0.786 244 P CB 0.817 32.595 31.700 0.130 0.000 0.927 245 E N 2.822 123.075 120.200 0.087 0.000 2.256 245 E HA 0.407 4.753 4.350 -0.008 0.000 0.268 245 E C -2.428 174.197 176.600 0.041 0.000 0.877 245 E CA -2.799 53.627 56.400 0.043 0.000 0.757 245 E CB 1.380 31.063 29.700 -0.029 0.000 1.183 245 E HN 0.305 nan 8.360 nan 0.000 0.418 246 P HA 0.065 nan 4.420 nan 0.000 0.271 246 P C -0.839 176.481 177.300 0.033 0.000 1.233 246 P CA 0.102 63.227 63.100 0.041 0.000 0.789 246 P CB 0.390 32.113 31.700 0.038 0.000 0.951 247 D N -0.901 119.521 120.400 0.036 0.000 2.956 247 D HA -0.120 4.516 4.640 -0.008 0.000 0.240 247 D C 0.709 177.023 176.300 0.022 0.000 1.141 247 D CA 1.273 55.292 54.000 0.030 0.000 0.820 247 D CB -1.505 39.310 40.800 0.025 0.000 0.988 247 D HN 0.640 nan 8.370 nan 0.000 0.417 248 G N -0.514 108.305 108.800 0.032 0.000 2.971 248 G HA2 0.679 4.635 3.960 -0.008 0.000 0.235 248 G HA3 0.679 4.635 3.960 -0.008 0.000 0.235 248 G C 0.236 175.143 174.900 0.012 0.000 1.351 248 G CA -0.945 44.161 45.100 0.011 0.000 1.039 248 G HN 0.209 nan 8.290 nan 0.000 0.563 249 L N 1.129 122.326 121.223 -0.044 0.000 2.426 249 L HA 0.287 4.622 4.340 -0.008 0.000 0.271 249 L C 1.351 178.317 176.870 0.160 0.000 1.169 249 L CA -0.535 54.279 54.840 -0.043 0.000 0.836 249 L CB 0.944 42.814 42.059 -0.315 0.000 1.112 249 L HN 0.683 nan 8.230 nan 0.000 0.465 250 T N -1.391 113.261 114.554 0.164 0.000 2.849 250 T HA 0.057 4.403 4.350 -0.008 0.000 0.284 250 T C 0.911 175.834 174.700 0.372 0.000 1.004 250 T CA -0.326 61.915 62.100 0.234 0.000 1.021 250 T CB 0.654 69.614 68.868 0.154 0.000 1.013 250 T HN 0.534 nan 8.240 nan 0.000 0.527 251 Y N 1.593 122.016 120.300 0.205 0.000 2.114 251 Y HA -0.111 4.435 4.550 -0.008 0.000 0.282 251 Y C 2.693 178.697 175.900 0.173 0.000 1.165 251 Y CA 2.223 60.408 58.100 0.143 0.000 1.148 251 Y CB -0.943 37.487 38.460 -0.051 0.000 0.972 251 Y HN 0.820 nan 8.280 nan 0.000 0.504 252 A N 0.132 123.147 122.820 0.324 0.000 1.908 252 A HA -0.280 4.036 4.320 -0.008 0.000 0.218 252 A C 2.097 179.732 177.584 0.084 0.000 1.181 252 A CA 2.076 54.231 52.037 0.197 0.000 0.627 252 A CB -0.785 18.309 19.000 0.157 0.000 0.818 252 A HN 0.700 nan 8.150 nan 0.000 0.445 253 Q N -0.987 118.862 119.800 0.081 0.000 2.046 253 Q HA -0.087 4.249 4.340 -0.008 0.000 0.200 253 Q C 2.272 178.255 176.000 -0.028 0.000 0.975 253 Q CA 1.186 57.001 55.803 0.020 0.000 0.836 253 Q CB -0.455 28.289 28.738 0.010 0.000 0.896 253 Q HN 0.683 nan 8.270 nan 0.000 0.428 254 G N 0.712 109.504 108.800 -0.012 0.000 2.422 254 G HA2 -0.281 3.675 3.960 -0.008 0.000 0.218 254 G HA3 -0.281 3.675 3.960 -0.008 0.000 0.218 254 G C 1.360 176.204 174.900 -0.094 0.000 1.146 254 G CA 0.907 45.945 45.100 -0.104 0.000 0.769 254 G HN 0.183 nan 8.290 nan 0.000 0.547 255 M N 0.458 119.984 119.600 -0.122 0.000 2.254 255 M HA 0.184 4.659 4.480 -0.008 0.000 0.265 255 M C 2.318 178.563 176.300 -0.092 0.000 1.066 255 M CA 1.231 56.430 55.300 -0.168 0.000 1.123 255 M CB -0.217 32.262 32.600 -0.203 0.000 1.388 255 M HN 0.109 nan 8.290 nan 0.000 0.425 256 K N -0.387 119.982 120.400 -0.051 0.000 2.097 256 K HA -0.089 4.226 4.320 -0.008 0.000 0.206 256 K C 1.883 178.455 176.600 -0.046 0.000 1.049 256 K CA 1.533 57.802 56.287 -0.031 0.000 0.933 256 K CB -0.305 32.189 32.500 -0.011 0.000 0.717 256 K HN 0.382 nan 8.250 nan 0.000 0.442 257 I N 1.049 121.581 120.570 -0.064 0.000 2.163 257 I HA -0.282 3.883 4.170 -0.008 0.000 0.240 257 I C 2.193 178.264 176.117 -0.076 0.000 1.081 257 I CA 1.176 62.441 61.300 -0.059 0.000 1.353 257 I CB -0.252 37.703 38.000 -0.074 0.000 1.054 257 I HN 0.093 nan 8.210 nan 0.000 0.407 258 L N 0.556 121.675 121.223 -0.173 0.000 2.083 258 L HA -0.206 4.129 4.340 -0.008 0.000 0.209 258 L C 2.836 179.591 176.870 -0.193 0.000 1.083 258 L CA 1.297 55.926 54.840 -0.352 0.000 0.752 258 L CB -0.727 41.034 42.059 -0.495 0.000 0.899 258 L HN 0.258 nan 8.230 nan 0.000 0.433 259 A N -0.010 122.743 122.820 -0.111 0.000 1.902 259 A HA -0.149 4.166 4.320 -0.008 0.000 0.217 259 A C 2.536 180.089 177.584 -0.052 0.000 1.181 259 A CA 1.699 53.702 52.037 -0.057 0.000 0.623 259 A CB -0.647 18.334 19.000 -0.031 0.000 0.818 259 A HN 0.396 nan 8.150 nan 0.000 0.443 260 A N -0.135 122.665 122.820 -0.034 0.000 1.873 260 A HA 0.188 4.504 4.320 -0.008 0.000 0.215 260 A C 2.519 180.103 177.584 0.000 0.000 1.186 260 A CA 2.071 54.091 52.037 -0.029 0.000 0.616 260 A CB -1.057 17.936 19.000 -0.011 0.000 0.823 260 A HN 1.048 nan 8.150 nan 0.000 0.442 261 A N -0.196 122.674 122.820 0.085 0.000 1.933 261 A HA 0.186 4.501 4.320 -0.008 0.000 0.218 261 A C 2.480 180.180 177.584 0.193 0.000 1.175 261 A CA 1.997 54.138 52.037 0.173 0.000 0.628 261 A CB -0.962 18.269 19.000 0.385 0.000 0.814 261 A HN 1.047 nan 8.150 nan 0.000 0.444 262 A N -0.219 122.762 122.820 0.269 0.000 1.933 262 A HA 0.170 4.485 4.320 -0.008 0.000 0.218 262 A C 2.392 179.966 177.584 -0.017 0.000 1.175 262 A CA 1.988 54.150 52.037 0.208 0.000 0.628 262 A CB -0.807 18.301 19.000 0.179 0.000 0.814 262 A HN 1.062 nan 8.150 nan 0.000 0.444 263 A N -0.685 122.018 122.820 -0.194 0.000 2.123 263 A HA 0.008 4.323 4.320 -0.008 0.000 0.214 263 A C 1.424 178.897 177.584 -0.184 0.000 1.152 263 A CA 1.133 52.890 52.037 -0.468 0.000 0.728 263 A CB -0.209 18.243 19.000 -0.913 0.000 0.814 263 A HN 0.494 nan 8.150 nan 0.000 0.464 264 N N 0.265 118.907 118.700 -0.096 0.000 2.203 264 N HA 0.125 4.861 4.740 -0.008 0.000 0.207 264 N C -0.483 174.994 175.510 -0.056 0.000 1.130 264 N CA 0.083 53.099 53.050 -0.057 0.000 0.861 264 N CB 0.306 38.766 38.487 -0.045 0.000 1.005 264 N HN 0.455 nan 8.380 nan 0.000 0.507 265 N N -0.679 117.985 118.700 -0.061 0.000 2.902 265 N HA 0.266 5.001 4.740 -0.008 0.000 0.268 265 N C -1.042 174.418 175.510 -0.083 0.000 1.450 265 N CA -0.294 52.703 53.050 -0.088 0.000 0.819 265 N CB 1.244 39.654 38.487 -0.128 0.000 1.540 265 N HN -0.287 nan 8.380 nan 0.000 0.545 266 T N 1.001 115.497 114.554 -0.097 0.000 2.781 266 T HA 0.302 4.647 4.350 -0.008 0.000 0.305 266 T C 0.084 174.720 174.700 -0.107 0.000 1.001 266 T CA -0.416 61.634 62.100 -0.084 0.000 0.950 266 T CB 0.325 69.158 68.868 -0.059 0.000 0.955 266 T HN 0.127 nan 8.240 nan 0.000 0.471 267 V N 5.195 125.039 119.914 -0.118 0.000 2.427 267 V HA 0.107 4.222 4.120 -0.008 0.000 0.268 267 V C 1.447 177.510 176.094 -0.051 0.000 1.046 267 V CA -0.186 62.025 62.300 -0.148 0.000 0.970 267 V CB 0.854 32.621 31.823 -0.094 0.000 1.001 267 V HN 0.847 nan 8.190 nan 0.000 0.476 268 V N 1.948 121.868 119.914 0.010 0.000 3.660 268 V HA 0.749 4.864 4.120 -0.008 0.000 0.276 268 V C 0.717 177.010 176.094 0.332 0.000 1.317 268 V CA 0.816 63.230 62.300 0.189 0.000 1.097 268 V CB -0.143 31.867 31.823 0.310 0.000 0.863 268 V HN 1.029 nan 8.190 nan 0.000 0.438 269 G N -0.328 108.544 108.800 0.120 0.000 2.338 269 G HA2 0.532 4.487 3.960 -0.008 0.000 0.295 269 G HA3 0.532 4.487 3.960 -0.008 0.000 0.295 269 G C -2.098 172.620 174.900 -0.302 0.000 1.461 269 G CA -0.128 45.016 45.100 0.074 0.000 0.817 269 G HN 0.760 nan 8.290 nan 0.000 0.556 270 L N 0.342 121.392 121.223 -0.288 0.000 2.545 270 L HA 0.742 5.077 4.340 -0.008 0.000 0.258 270 L C -1.902 174.909 176.870 -0.099 0.000 0.942 270 L CA -0.812 53.860 54.840 -0.281 0.000 0.855 270 L CB 2.472 44.539 42.059 0.013 0.000 1.374 270 L HN 0.915 nan 8.230 nan 0.000 0.411 271 D N 3.891 124.274 120.400 -0.028 0.000 2.527 271 D HA 0.474 5.109 4.640 -0.008 0.000 0.233 271 D C -1.518 174.842 176.300 0.100 0.000 1.063 271 D CA -0.530 53.574 54.000 0.172 0.000 0.880 271 D CB 2.291 43.295 40.800 0.339 0.000 1.457 271 D HN 0.456 nan 8.370 nan 0.000 0.475 272 L N 2.513 123.787 121.223 0.085 0.000 2.377 272 L HA 0.605 4.940 4.340 -0.008 0.000 0.270 272 L C -0.986 175.912 176.870 0.047 0.000 0.991 272 L CA -0.735 54.141 54.840 0.060 0.000 0.851 272 L CB 0.657 42.747 42.059 0.052 0.000 1.218 272 L HN 0.649 nan 8.230 nan 0.000 0.420 273 V N 2.245 122.157 119.914 -0.003 0.000 3.126 273 V HA 0.734 4.850 4.120 -0.008 0.000 0.314 273 V C 0.268 176.362 176.094 0.000 0.000 1.138 273 V CA -0.526 61.758 62.300 -0.027 0.000 1.034 273 V CB 1.992 33.722 31.823 -0.154 0.000 1.075 273 V HN 0.745 nan 8.190 nan 0.000 0.442 274 E N -0.599 119.623 120.200 0.037 0.000 3.628 274 E HA -0.186 4.159 4.350 -0.008 0.000 0.309 274 E C -0.107 176.544 176.600 0.085 0.000 0.839 274 E CA 1.019 57.464 56.400 0.075 0.000 1.123 274 E CB -1.106 28.653 29.700 0.099 0.000 1.568 274 E HN 0.767 nan 8.360 nan 0.000 0.440 275 L N 0.603 121.874 121.223 0.081 0.000 2.416 275 L HA 0.324 4.659 4.340 -0.008 0.000 0.272 275 L C 0.174 177.095 176.870 0.085 0.000 1.161 275 L CA 0.597 55.487 54.840 0.084 0.000 0.845 275 L CB 0.568 42.677 42.059 0.083 0.000 1.119 275 L HN 0.131 nan 8.230 nan 0.000 0.464 276 A N 6.615 129.483 122.820 0.080 0.000 2.763 276 A HA 0.495 4.810 4.320 -0.008 0.000 0.325 276 A C -2.061 175.570 177.584 0.077 0.000 1.209 276 A CA -1.172 50.915 52.037 0.084 0.000 0.764 276 A CB 0.757 19.791 19.000 0.056 0.000 1.120 276 A HN 0.607 nan 8.150 nan 0.000 0.463 277 P HA -0.213 nan 4.420 nan 0.000 0.216 277 P C 1.417 178.735 177.300 0.030 0.000 1.150 277 P CA 1.667 64.803 63.100 0.060 0.000 0.843 277 P CB 0.081 31.825 31.700 0.073 0.000 0.787 278 N N -0.011 118.713 118.700 0.041 0.000 2.443 278 N HA -0.134 4.602 4.740 -0.008 0.000 0.184 278 N C 1.304 176.814 175.510 0.000 0.000 1.037 278 N CA 1.143 54.194 53.050 0.003 0.000 0.896 278 N CB -1.164 37.342 38.487 0.032 0.000 0.959 278 N HN 0.266 nan 8.380 nan 0.000 0.442 279 L N -0.639 120.591 121.223 0.012 0.000 2.607 279 L HA 0.190 4.525 4.340 -0.008 0.000 0.228 279 L C -0.039 176.835 176.870 0.007 0.000 1.123 279 L CA 0.098 54.938 54.840 0.001 0.000 0.890 279 L CB 0.002 42.060 42.059 -0.003 0.000 1.103 279 L HN -0.024 nan 8.230 nan 0.000 0.468 280 D N 0.442 120.847 120.400 0.009 0.000 2.378 280 D HA 0.171 4.807 4.640 -0.008 0.000 0.265 280 D C -1.694 174.606 176.300 -0.000 0.000 1.229 280 D CA -1.807 52.198 54.000 0.009 0.000 0.914 280 D CB 1.387 42.197 40.800 0.016 0.000 1.140 280 D HN -0.142 nan 8.370 nan 0.000 0.516 281 P HA -0.093 nan 4.420 nan 0.000 0.234 281 P C 1.075 178.369 177.300 -0.011 0.000 1.167 281 P CA 0.774 63.866 63.100 -0.013 0.000 0.763 281 P CB 0.011 31.702 31.700 -0.015 0.000 0.835 282 T N -4.978 109.572 114.554 -0.007 0.000 3.088 282 T HA 0.215 4.560 4.350 -0.008 0.000 0.259 282 T C 1.713 176.408 174.700 -0.009 0.000 1.122 282 T CA 0.822 62.917 62.100 -0.008 0.000 1.095 282 T CB -1.085 67.780 68.868 -0.006 0.000 0.930 282 T HN 0.208 nan 8.240 nan 0.000 0.508 283 G N 2.670 111.466 108.800 -0.006 0.000 2.196 283 G HA2 -0.426 3.529 3.960 -0.008 0.000 0.268 283 G HA3 -0.426 3.529 3.960 -0.008 0.000 0.268 283 G C 1.038 175.935 174.900 -0.006 0.000 0.975 283 G CA 0.771 45.869 45.100 -0.004 0.000 0.648 283 G HN 0.840 nan 8.290 nan 0.000 0.538 284 R N 0.089 120.583 120.500 -0.010 0.000 2.148 284 R HA 0.168 4.503 4.340 -0.008 0.000 0.227 284 R C 2.307 178.596 176.300 -0.019 0.000 1.103 284 R CA 1.764 57.852 56.100 -0.020 0.000 0.983 284 R CB -0.522 29.763 30.300 -0.024 0.000 0.874 284 R HN 0.287 nan 8.270 nan 0.000 0.451 285 S N 1.832 117.530 115.700 -0.003 0.000 2.348 285 S HA -0.168 4.297 4.470 -0.008 0.000 0.221 285 S C 1.797 176.401 174.600 0.007 0.000 1.033 285 S CA 1.656 59.858 58.200 0.003 0.000 1.010 285 S CB -0.202 63.012 63.200 0.024 0.000 0.891 285 S HN 0.616 nan 8.310 nan 0.000 0.442 286 E N 1.715 121.927 120.200 0.021 0.000 2.106 286 E HA -0.113 4.232 4.350 -0.008 0.000 0.192 286 E C 2.117 178.733 176.600 0.026 0.000 0.984 286 E CA 0.854 57.276 56.400 0.037 0.000 0.806 286 E CB -0.743 28.985 29.700 0.047 0.000 0.750 286 E HN 0.438 nan 8.360 nan 0.000 0.458 287 L N 0.029 121.254 121.223 0.002 0.000 2.017 287 L HA -0.197 4.139 4.340 -0.008 0.000 0.208 287 L C 2.678 179.529 176.870 -0.031 0.000 1.073 287 L CA 0.847 55.677 54.840 -0.016 0.000 0.745 287 L CB -0.407 41.632 42.059 -0.033 0.000 0.894 287 L HN 0.110 nan 8.230 nan 0.000 0.432 288 L N -1.260 119.936 121.223 -0.046 0.000 2.093 288 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 288 L C 2.452 179.345 176.870 0.037 0.000 1.085 288 L CA 1.586 56.390 54.840 -0.060 0.000 0.755 288 L CB -0.547 41.460 42.059 -0.087 0.000 0.904 288 L HN 0.222 nan 8.230 nan 0.000 0.435 289 M N -1.405 118.200 119.600 0.008 0.000 2.254 289 M HA -0.007 4.469 4.480 -0.008 0.000 0.265 289 M C 2.398 178.751 176.300 0.087 0.000 1.066 289 M CA 1.410 56.720 55.300 0.017 0.000 1.123 289 M CB -1.368 31.239 32.600 0.012 0.000 1.388 289 M HN 0.266 nan 8.290 nan 0.000 0.425 290 A N 0.115 122.995 122.820 0.100 0.000 1.930 290 A HA -0.171 4.144 4.320 -0.008 0.000 0.217 290 A C 2.380 180.032 177.584 0.113 0.000 1.175 290 A CA 1.658 53.790 52.037 0.159 0.000 0.627 290 A CB -0.676 18.385 19.000 0.102 0.000 0.815 290 A HN 0.478 nan 8.150 nan 0.000 0.443 291 R N -0.691 119.843 120.500 0.057 0.000 2.092 291 R HA -0.096 4.239 4.340 -0.008 0.000 0.231 291 R C 2.019 178.383 176.300 0.105 0.000 1.119 291 R CA 1.545 57.659 56.100 0.024 0.000 0.970 291 R CB -0.411 29.864 30.300 -0.043 0.000 0.864 291 R HN 0.429 nan 8.270 nan 0.000 0.440 292 L N 0.704 122.031 121.223 0.172 0.000 2.042 292 L HA -0.160 4.175 4.340 -0.008 0.000 0.210 292 L C 2.144 179.045 176.870 0.051 0.000 1.076 292 L CA 1.466 56.353 54.840 0.077 0.000 0.749 292 L CB -0.257 41.757 42.059 -0.075 0.000 0.893 292 L HN -0.000 nan 8.230 nan 0.000 0.432 293 V N -0.693 119.290 119.914 0.116 0.000 2.295 293 V HA -0.312 3.803 4.120 -0.008 0.000 0.246 293 V C 2.557 178.781 176.094 0.216 0.000 1.049 293 V CA 1.886 64.291 62.300 0.175 0.000 1.024 293 V CB -0.585 31.416 31.823 0.297 0.000 0.648 293 V HN 0.407 nan 8.190 nan 0.000 0.447 294 M N -0.415 119.305 119.600 0.200 0.000 2.132 294 M HA -0.156 4.319 4.480 -0.008 0.000 0.263 294 M C 2.180 178.523 176.300 0.070 0.000 1.065 294 M CA 1.654 57.056 55.300 0.171 0.000 1.122 294 M CB -1.228 31.407 32.600 0.058 0.000 1.365 294 M HN 0.511 nan 8.290 nan 0.000 0.411 295 E N -0.336 119.856 120.200 -0.013 0.000 2.106 295 E HA -0.137 4.208 4.350 -0.008 0.000 0.192 295 E C 1.676 178.301 176.600 0.042 0.000 0.984 295 E CA 1.500 57.882 56.400 -0.029 0.000 0.806 295 E CB 0.211 29.909 29.700 -0.002 0.000 0.750 295 E HN 0.402 nan 8.360 nan 0.000 0.458 296 T N 1.236 115.815 114.554 0.042 0.000 2.746 296 T HA -0.114 4.232 4.350 -0.008 0.000 0.267 296 T C 1.807 176.597 174.700 0.150 0.000 1.039 296 T CA 1.038 63.152 62.100 0.023 0.000 1.142 296 T CB -0.138 68.694 68.868 -0.061 0.000 0.866 296 T HN 0.163 nan 8.240 nan 0.000 0.444 297 L N 0.381 121.741 121.223 0.228 0.000 2.083 297 L HA -0.119 4.217 4.340 -0.008 0.000 0.209 297 L C 2.871 179.982 176.870 0.402 0.000 1.083 297 L CA 0.826 55.886 54.840 0.367 0.000 0.752 297 L CB -0.708 41.581 42.059 0.385 0.000 0.899 297 L HN 0.388 nan 8.230 nan 0.000 0.433 298 C N -0.224 119.247 119.300 0.285 0.000 2.413 298 C HA -0.127 4.329 4.460 -0.008 0.000 0.276 298 C C 2.754 177.910 174.990 0.276 0.000 1.248 298 C CA 0.541 59.719 59.018 0.268 0.000 1.742 298 C CB -0.670 27.171 27.740 0.167 0.000 2.017 298 C HN 0.505 nan 8.230 nan 0.000 0.481 299 E N 0.540 120.878 120.200 0.230 0.000 2.072 299 E HA -0.128 4.218 4.350 -0.008 0.000 0.191 299 E C 2.319 179.096 176.600 0.296 0.000 0.985 299 E CA 0.980 57.525 56.400 0.242 0.000 0.801 299 E CB -0.648 29.127 29.700 0.124 0.000 0.750 299 E HN 0.503 nan 8.360 nan 0.000 0.452 300 V N 0.811 120.884 119.914 0.266 0.000 2.255 300 V HA -0.235 3.880 4.120 -0.008 0.000 0.247 300 V C 2.063 178.217 176.094 0.101 0.000 1.051 300 V CA 1.749 64.155 62.300 0.176 0.000 1.018 300 V CB -0.594 31.320 31.823 0.152 0.000 0.641 300 V HN 0.127 nan 8.190 nan 0.000 0.445 301 F N -0.115 119.923 119.950 0.147 0.000 2.748 301 F HA 0.005 4.529 4.527 -0.005 0.000 0.299 301 F C 1.892 177.752 175.800 0.100 0.000 1.154 301 F CA 0.892 58.959 58.000 0.112 0.000 1.446 301 F CB -0.360 38.698 39.000 0.096 0.000 1.112 301 F HN 0.181 nan 8.300 nan 0.000 0.584 302 D N -1.368 119.194 120.400 0.270 0.000 2.349 302 D HA -0.041 4.595 4.640 -0.008 0.000 0.215 302 D C 0.421 176.614 176.300 -0.179 0.000 1.016 302 D CA 0.918 54.967 54.000 0.082 0.000 0.870 302 D CB -0.084 40.773 40.800 0.096 0.000 0.917 302 D HN 0.275 nan 8.370 nan 0.000 0.524 303 H N -1.468 117.638 119.070 0.059 0.000 2.651 303 H HA 0.302 4.854 4.556 -0.007 0.000 0.241 303 H C -0.406 174.917 175.328 -0.009 0.000 1.225 303 H CA -0.439 55.625 56.048 0.027 0.000 0.942 303 H CB 0.379 30.157 29.762 0.026 0.000 1.996 303 H HN -0.202 nan 8.280 nan 0.000 0.600 304 V N 1.618 121.562 119.914 0.050 0.000 2.811 304 V HA 0.030 4.145 4.120 -0.008 0.000 0.302 304 V C 0.462 176.560 176.094 0.007 0.000 1.063 304 V CA -0.351 61.942 62.300 -0.012 0.000 1.088 304 V CB 0.626 32.426 31.823 -0.038 0.000 0.982 304 V HN 0.195 nan 8.190 nan 0.000 0.485 305 L N 0.000 121.219 121.223 -0.006 0.000 2.949 305 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 305 L CA 0.000 54.841 54.840 0.002 0.000 0.813 305 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502