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 1woh_1_E 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 3.961 3.960 0.001 0.000 0.244 3 G C 0.000 174.853 174.900 -0.079 0.000 0.946 3 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 4 P HA 0.698 nan 4.420 nan 0.000 0.272 4 P C -0.629 176.580 177.300 -0.152 0.000 1.223 4 P CA 0.287 63.322 63.100 -0.109 0.000 0.784 4 P CB 1.582 33.219 31.700 -0.106 0.000 0.923 5 A N 1.480 124.210 122.820 -0.150 0.000 2.380 5 A HA 0.466 4.787 4.320 0.001 0.000 0.315 5 A C -0.034 177.445 177.584 -0.175 0.000 1.101 5 A CA -0.761 51.173 52.037 -0.171 0.000 0.771 5 A CB 0.720 19.649 19.000 -0.118 0.000 1.287 5 A HN 0.716 nan 8.150 nan 0.000 0.436 6 H N 0.992 119.985 119.070 -0.127 0.000 2.852 6 H HA 0.141 4.698 4.556 0.001 0.000 0.362 6 H C 0.168 175.356 175.328 -0.233 0.000 1.122 6 H CA 0.403 56.349 56.048 -0.171 0.000 1.419 6 H CB 0.562 30.230 29.762 -0.156 0.000 1.401 6 H HN 0.351 nan 8.280 nan 0.000 0.609 7 L N 3.242 124.334 121.223 -0.218 0.000 2.469 7 L HA 0.112 4.453 4.340 0.001 0.000 0.253 7 L C -0.957 175.661 176.870 -0.420 0.000 1.143 7 L CA -1.716 52.875 54.840 -0.414 0.000 0.804 7 L CB 0.075 41.629 42.059 -0.842 0.000 1.214 7 L HN 0.411 nan 8.230 nan 0.000 0.476 8 P HA -0.171 nan 4.420 nan 0.000 0.217 8 P C 0.953 178.175 177.300 -0.131 0.000 1.148 8 P CA 1.550 64.551 63.100 -0.164 0.000 0.828 8 P CB -0.005 31.663 31.700 -0.053 0.000 0.783 9 Y N -2.438 117.841 120.300 -0.036 0.000 2.529 9 Y HA 0.448 4.999 4.550 0.001 0.000 0.290 9 Y C 1.013 176.868 175.900 -0.073 0.000 1.177 9 Y CA -0.670 57.403 58.100 -0.046 0.000 1.305 9 Y CB -0.840 37.601 38.460 -0.031 0.000 1.047 9 Y HN -0.256 nan 8.280 nan 0.000 0.522 10 G N -0.181 108.463 108.800 -0.261 0.000 2.417 10 G HA2 0.554 4.515 3.960 0.001 0.000 0.334 10 G HA3 0.554 4.515 3.960 0.001 0.000 0.334 10 G C -0.097 174.432 174.900 -0.618 0.000 1.150 10 G CA -0.315 44.603 45.100 -0.304 0.000 0.923 10 G HN 0.802 nan 8.290 nan 0.000 0.485 11 G N -0.217 108.132 108.800 -0.752 0.000 2.746 11 G HA2 0.005 3.965 3.960 0.001 0.000 0.685 11 G HA3 0.005 3.965 3.960 0.001 0.000 0.685 11 G C -0.307 174.432 174.900 -0.268 0.000 1.350 11 G CA -0.634 44.065 45.100 -0.670 0.000 0.837 11 G HN 0.806 nan 8.290 nan 0.000 0.564 12 I N 2.064 122.537 120.570 -0.163 0.000 2.556 12 I HA 0.246 4.417 4.170 0.001 0.000 0.284 12 I C -1.252 174.823 176.117 -0.071 0.000 1.114 12 I CA -2.029 59.222 61.300 -0.082 0.000 1.418 12 I CB 0.605 38.578 38.000 -0.045 0.000 1.394 12 I HN 0.366 nan 8.210 nan 0.000 0.552 13 P HA 0.156 nan 4.420 nan 0.000 0.274 13 P C -0.453 176.854 177.300 0.011 0.000 1.470 13 P CA -0.166 62.920 63.100 -0.023 0.000 1.001 13 P CB 0.001 31.698 31.700 -0.004 0.000 1.332 14 T N 0.189 114.746 114.554 0.005 0.000 2.912 14 T HA 0.435 4.786 4.350 0.001 0.000 0.288 14 T C -0.175 174.569 174.700 0.073 0.000 1.030 14 T CA -0.933 61.196 62.100 0.048 0.000 1.020 14 T CB 0.939 69.819 68.868 0.020 0.000 1.056 14 T HN 0.049 nan 8.240 nan 0.000 0.480 15 F N 2.617 122.569 119.950 0.002 0.000 2.602 15 F HA 0.339 4.866 4.527 0.001 0.000 0.385 15 F C 1.455 177.252 175.800 -0.006 0.000 1.063 15 F CA 0.629 58.641 58.000 0.020 0.000 1.233 15 F CB -0.426 38.609 39.000 0.058 0.000 1.067 15 F HN 1.191 nan 8.300 nan 0.000 0.564 16 A N 4.439 126.862 122.820 -0.661 0.000 2.829 16 A HA -0.342 3.979 4.320 0.001 0.000 0.267 16 A C 1.545 178.931 177.584 -0.330 0.000 1.370 16 A CA 1.380 53.083 52.037 -0.557 0.000 0.900 16 A CB -2.221 16.388 19.000 -0.650 0.000 1.044 16 A HN 1.080 nan 8.150 nan 0.000 0.691 17 R N -3.772 116.605 120.500 -0.205 0.000 3.641 17 R HA -0.196 4.145 4.340 0.001 0.000 0.286 17 R C 0.340 176.585 176.300 -0.091 0.000 1.153 17 R CA 1.090 57.113 56.100 -0.128 0.000 0.775 17 R CB -2.126 28.091 30.300 -0.139 0.000 1.215 17 R HN 2.160 nan 8.270 nan 0.000 0.474 18 A N 1.192 123.984 122.820 -0.048 0.000 2.322 18 A HA 0.570 4.891 4.320 0.001 0.000 0.269 18 A C -1.943 175.634 177.584 -0.011 0.000 1.094 18 A CA -1.101 50.938 52.037 0.004 0.000 0.807 18 A CB 0.287 19.355 19.000 0.113 0.000 1.047 18 A HN 0.221 nan 8.150 nan 0.000 0.487 19 P HA 0.132 nan 4.420 nan 0.000 0.269 19 P C -0.640 176.606 177.300 -0.091 0.000 1.209 19 P CA -0.143 62.930 63.100 -0.045 0.000 0.776 19 P CB 0.516 32.195 31.700 -0.036 0.000 0.876 20 L N 4.718 125.891 121.223 -0.083 0.000 2.349 20 L HA 0.373 4.713 4.340 0.001 0.000 0.275 20 L C -0.167 176.602 176.870 -0.168 0.000 1.115 20 L CA -0.200 54.574 54.840 -0.110 0.000 0.820 20 L CB 0.779 42.803 42.059 -0.058 0.000 1.135 20 L HN 0.335 nan 8.230 nan 0.000 0.445 21 V N 1.824 121.577 119.914 -0.269 0.000 3.160 21 V HA 0.655 4.775 4.120 0.001 0.000 0.310 21 V C -0.901 175.074 176.094 -0.198 0.000 1.181 21 V CA -0.983 61.114 62.300 -0.339 0.000 1.047 21 V CB 1.942 33.206 31.823 -0.931 0.000 1.068 21 V HN 0.716 nan 8.190 nan 0.000 0.441 22 Q N 1.157 120.938 119.800 -0.033 0.000 2.230 22 Q HA 0.456 4.797 4.340 0.001 0.000 0.253 22 Q C -2.084 174.077 176.000 0.268 0.000 0.919 22 Q CA -2.145 53.712 55.803 0.091 0.000 0.908 22 Q CB 1.802 30.607 28.738 0.112 0.000 1.245 22 Q HN 0.536 nan 8.270 nan 0.000 0.437 23 P HA -0.193 nan 4.420 nan 0.000 0.216 23 P C 0.358 177.851 177.300 0.322 0.000 1.154 23 P CA 1.617 64.906 63.100 0.314 0.000 0.865 23 P CB 0.281 32.087 31.700 0.176 0.000 0.789 24 D N -1.948 118.576 120.400 0.207 0.000 2.388 24 D HA 0.124 4.765 4.640 0.001 0.000 0.221 24 D C 0.926 177.300 176.300 0.123 0.000 1.133 24 D CA -0.164 53.905 54.000 0.115 0.000 0.831 24 D CB -0.359 40.477 40.800 0.061 0.000 0.962 24 D HN 0.006 nan 8.370 nan 0.000 0.502 25 G N 0.287 109.247 108.800 0.266 0.000 2.621 25 G HA2 0.143 4.103 3.960 0.001 0.000 0.271 25 G HA3 0.143 4.103 3.960 0.001 0.000 0.271 25 G C -0.604 174.408 174.900 0.187 0.000 1.236 25 G CA -0.553 44.708 45.100 0.269 0.000 0.958 25 G HN 0.072 nan 8.290 nan 0.000 0.512 26 D N 0.751 121.255 120.400 0.173 0.000 2.522 26 D HA 0.308 4.949 4.640 0.001 0.000 0.218 26 D C 0.012 176.408 176.300 0.161 0.000 1.149 26 D CA -0.527 53.514 54.000 0.069 0.000 0.981 26 D CB -0.006 40.826 40.800 0.054 0.000 1.041 26 D HN 0.409 nan 8.370 nan 0.000 0.518 27 W N 1.620 122.926 121.300 0.011 0.000 3.042 27 W HA 0.573 5.234 4.660 0.001 0.000 0.342 27 W C -1.607 174.919 176.519 0.010 0.000 1.240 27 W CA -0.935 56.418 57.345 0.013 0.000 1.166 27 W CB 0.723 30.194 29.460 0.018 0.000 1.469 27 W HN 0.025 nan 8.180 nan 0.000 0.579 28 Q N 0.950 120.888 119.800 0.230 0.000 2.340 28 Q HA 0.684 5.025 4.340 0.001 0.000 0.276 28 Q C -1.245 174.955 176.000 0.333 0.000 1.048 28 Q CA -0.593 55.249 55.803 0.065 0.000 0.832 28 Q CB 3.010 31.736 28.738 -0.018 0.000 1.373 28 Q HN 0.692 nan 8.270 nan 0.000 0.409 29 A N 1.144 124.152 122.820 0.313 0.000 2.605 29 A HA 0.375 4.696 4.320 0.001 0.000 0.294 29 A C -0.570 177.094 177.584 0.134 0.000 1.062 29 A CA -0.585 51.599 52.037 0.246 0.000 0.682 29 A CB 1.200 20.384 19.000 0.306 0.000 1.278 29 A HN 0.744 nan 8.150 nan 0.000 0.410 30 D N -0.197 120.216 120.400 0.022 0.000 2.097 30 D HA -0.015 4.626 4.640 0.001 0.000 0.195 30 D C 0.540 176.824 176.300 -0.026 0.000 0.989 30 D CA 2.032 56.037 54.000 0.008 0.000 0.827 30 D CB 0.123 40.847 40.800 -0.126 0.000 0.966 30 D HN 0.289 nan 8.370 nan 0.000 0.456 31 V N 0.126 119.870 119.914 -0.285 0.000 2.604 31 V HA 0.676 4.796 4.120 0.001 0.000 0.305 31 V C -0.381 175.628 176.094 -0.142 0.000 1.043 31 V CA -0.894 61.220 62.300 -0.310 0.000 0.888 31 V CB 1.921 33.231 31.823 -0.854 0.000 0.995 31 V HN 0.149 nan 8.190 nan 0.000 0.429 32 A N 3.264 126.075 122.820 -0.014 0.000 2.393 32 A HA 0.963 5.284 4.320 0.001 0.000 0.306 32 A C -0.380 177.176 177.584 -0.047 0.000 1.050 32 A CA -0.308 51.743 52.037 0.023 0.000 0.724 32 A CB 1.729 20.858 19.000 0.215 0.000 1.248 32 A HN 1.375 nan 8.150 nan 0.000 0.424 33 A N 1.201 123.992 122.820 -0.049 0.000 2.324 33 A HA 0.788 5.109 4.320 0.001 0.000 0.330 33 A C -1.014 176.533 177.584 -0.063 0.000 1.165 33 A CA -0.439 51.515 52.037 -0.138 0.000 0.813 33 A CB 0.949 19.834 19.000 -0.191 0.000 1.197 33 A HN 1.778 nan 8.150 nan 0.000 0.484 34 L N 1.949 123.155 121.223 -0.028 0.000 2.439 34 L HA 0.717 5.058 4.340 0.001 0.000 0.270 34 L C 0.169 177.119 176.870 0.133 0.000 0.972 34 L CA 0.094 54.999 54.840 0.108 0.000 0.836 34 L CB 1.780 44.004 42.059 0.274 0.000 1.255 34 L HN 0.823 nan 8.230 nan 0.000 0.404 35 G N 3.408 112.263 108.800 0.092 0.000 2.400 35 G HA2 0.572 4.532 3.960 0.001 0.000 0.301 35 G HA3 0.572 4.532 3.960 0.001 0.000 0.301 35 G C -1.200 173.758 174.900 0.095 0.000 1.154 35 G CA -0.459 44.694 45.100 0.088 0.000 0.852 35 G HN 0.523 nan 8.290 nan 0.000 0.511 36 V N 3.401 123.373 119.914 0.096 0.000 2.383 36 V HA 0.249 4.370 4.120 0.001 0.000 0.264 36 V C -2.042 174.118 176.094 0.109 0.000 1.001 36 V CA -1.227 61.124 62.300 0.086 0.000 0.828 36 V CB 1.693 33.554 31.823 0.063 0.000 1.069 36 V HN 0.718 nan 8.190 nan 0.000 0.451 37 P HA 0.118 nan 4.420 nan 0.000 0.235 37 P C -0.665 176.682 177.300 0.078 0.000 1.765 37 P CA 0.194 63.318 63.100 0.041 0.000 1.034 37 P CB -0.297 31.392 31.700 -0.018 0.000 1.984 38 F N 3.269 123.194 119.950 -0.043 0.000 2.477 38 F HA 0.349 4.877 4.527 0.002 0.000 0.335 38 F C -0.029 175.760 175.800 -0.018 0.000 1.130 38 F CA -0.654 57.326 58.000 -0.034 0.000 0.948 38 F CB 1.786 40.783 39.000 -0.006 0.000 1.154 38 F HN -0.064 nan 8.300 nan 0.000 0.439 39 D N 4.613 124.771 120.400 -0.403 0.000 2.602 39 D HA 0.015 4.656 4.640 0.001 0.000 0.265 39 D C 0.917 177.011 176.300 -0.343 0.000 1.454 39 D CA 0.126 53.977 54.000 -0.250 0.000 0.795 39 D CB -1.010 39.717 40.800 -0.121 0.000 1.140 39 D HN 0.547 nan 8.370 nan 0.000 0.486 40 I N -3.149 117.013 120.570 -0.680 0.000 3.564 40 I HA 0.395 4.566 4.170 0.001 0.000 0.294 40 I C 1.516 177.504 176.117 -0.214 0.000 1.289 40 I CA 0.311 61.355 61.300 -0.426 0.000 1.325 40 I CB 0.128 37.846 38.000 -0.470 0.000 1.039 40 I HN 0.036 nan 8.210 nan 0.000 0.474 41 A N 1.563 124.312 122.820 -0.118 0.000 2.220 41 A HA 0.358 4.679 4.320 0.001 0.000 0.211 41 A C 1.072 178.719 177.584 0.105 0.000 1.176 41 A CA -0.169 51.945 52.037 0.128 0.000 0.834 41 A CB -0.329 18.905 19.000 0.391 0.000 0.868 41 A HN 0.496 nan 8.150 nan 0.000 0.488 42 L N -3.346 117.916 121.223 0.065 0.000 2.453 42 L HA 0.711 5.051 4.340 0.001 0.000 0.261 42 L C 0.937 177.850 176.870 0.072 0.000 1.179 42 L CA 0.552 55.437 54.840 0.076 0.000 0.813 42 L CB 0.137 42.241 42.059 0.074 0.000 1.110 42 L HN -0.033 nan 8.230 nan 0.000 0.466 43 G N -0.690 108.163 108.800 0.088 0.000 3.337 43 G HA2 0.194 4.155 3.960 0.001 0.000 0.246 43 G HA3 0.194 4.155 3.960 0.001 0.000 0.246 43 G C 0.289 175.303 174.900 0.190 0.000 1.131 43 G CA 0.132 45.289 45.100 0.094 0.000 0.773 43 G HN 0.692 nan 8.290 nan 0.000 0.544 44 F N -0.226 119.722 119.950 -0.003 0.000 1.981 44 F HA 0.483 5.010 4.527 0.001 0.000 0.215 44 F C -0.023 175.782 175.800 0.008 0.000 1.260 44 F CA -1.012 56.989 58.000 0.002 0.000 1.284 44 F CB 0.676 39.678 39.000 0.002 0.000 1.898 44 F HN -0.263 nan 8.300 nan 0.000 0.175 45 R N 1.994 122.317 120.500 -0.297 0.000 2.207 45 R HA 0.337 4.678 4.340 0.001 0.000 0.334 45 R C -2.647 173.574 176.300 -0.131 0.000 1.013 45 R CA -1.722 54.159 56.100 -0.365 0.000 0.858 45 R CB 0.983 30.920 30.300 -0.605 0.000 1.094 45 R HN 0.064 nan 8.270 nan 0.000 0.457 46 P HA 0.184 nan 4.420 nan 0.000 0.274 46 P C 0.590 177.892 177.300 0.005 0.000 1.246 46 P CA -0.007 63.074 63.100 -0.031 0.000 0.795 46 P CB 0.886 32.570 31.700 -0.027 0.000 1.006 47 G N -0.773 108.051 108.800 0.039 0.000 3.033 47 G HA2 -0.072 3.889 3.960 0.001 0.000 0.208 47 G HA3 -0.072 3.889 3.960 0.001 0.000 0.208 47 G C 1.088 176.066 174.900 0.130 0.000 1.006 47 G CA 0.403 45.584 45.100 0.136 0.000 0.808 47 G HN 0.599 nan 8.290 nan 0.000 0.499 48 A N 1.557 124.410 122.820 0.055 0.000 2.125 48 A HA 0.067 4.388 4.320 0.001 0.000 0.219 48 A C 2.220 179.813 177.584 0.016 0.000 1.156 48 A CA 2.029 54.099 52.037 0.056 0.000 0.671 48 A CB -0.558 18.475 19.000 0.055 0.000 0.794 48 A HN 0.714 nan 8.150 nan 0.000 0.459 49 R N -1.767 118.674 120.500 -0.099 0.000 2.189 49 R HA -0.055 4.285 4.340 0.001 0.000 0.223 49 R C 0.722 176.850 176.300 -0.287 0.000 1.092 49 R CA 1.433 57.389 56.100 -0.239 0.000 0.989 49 R CB -0.549 29.488 30.300 -0.439 0.000 0.876 49 R HN 0.429 nan 8.270 nan 0.000 0.457 50 F N 0.973 120.939 119.950 0.027 0.000 2.727 50 F HA 0.381 4.908 4.527 0.001 0.000 0.302 50 F C 2.400 178.223 175.800 0.039 0.000 1.097 50 F CA -0.043 57.974 58.000 0.028 0.000 1.330 50 F CB 0.182 39.192 39.000 0.016 0.000 1.084 50 F HN 0.083 nan 8.300 nan 0.000 0.578 51 A N 1.098 124.025 122.820 0.178 0.000 1.883 51 A HA -0.124 4.197 4.320 0.001 0.000 0.217 51 A C -0.137 177.524 177.584 0.129 0.000 1.186 51 A CA 1.615 53.735 52.037 0.138 0.000 0.624 51 A CB -1.840 17.225 19.000 0.107 0.000 0.822 51 A HN 0.189 nan 8.150 nan 0.000 0.444 52 P HA -0.183 nan 4.420 nan 0.000 0.216 52 P C 1.755 179.132 177.300 0.129 0.000 1.153 52 P CA 1.649 64.812 63.100 0.106 0.000 0.858 52 P CB -0.088 31.663 31.700 0.085 0.000 0.789 53 R N -0.389 120.194 120.500 0.140 0.000 2.073 53 R HA -0.037 4.303 4.340 0.001 0.000 0.229 53 R C 2.134 178.509 176.300 0.125 0.000 1.120 53 R CA 1.506 57.688 56.100 0.137 0.000 0.967 53 R CB -0.839 29.559 30.300 0.164 0.000 0.862 53 R HN 0.044 nan 8.270 nan 0.000 0.436 54 A N 0.896 123.794 122.820 0.130 0.000 1.933 54 A HA -0.120 4.200 4.320 0.001 0.000 0.218 54 A C 2.144 179.794 177.584 0.109 0.000 1.175 54 A CA 1.158 53.256 52.037 0.101 0.000 0.628 54 A CB -0.507 18.551 19.000 0.096 0.000 0.814 54 A HN 0.342 nan 8.150 nan 0.000 0.444 55 L N -1.149 120.160 121.223 0.144 0.000 2.093 55 L HA -0.169 4.172 4.340 0.001 0.000 0.208 55 L C 2.877 179.898 176.870 0.251 0.000 1.085 55 L CA 1.280 56.239 54.840 0.198 0.000 0.755 55 L CB -0.429 41.763 42.059 0.221 0.000 0.904 55 L HN 0.351 nan 8.230 nan 0.000 0.435 56 R N 0.029 120.676 120.500 0.244 0.000 2.073 56 R HA -0.173 4.167 4.340 0.001 0.000 0.234 56 R C 2.188 178.535 176.300 0.078 0.000 1.134 56 R CA 1.583 57.819 56.100 0.226 0.000 0.952 56 R CB -0.319 30.090 30.300 0.182 0.000 0.850 56 R HN 0.460 nan 8.270 nan 0.000 0.433 57 E N 0.492 120.731 120.200 0.065 0.000 2.051 57 E HA -0.174 4.176 4.350 0.001 0.000 0.192 57 E C 2.019 178.621 176.600 0.004 0.000 0.991 57 E CA 1.230 57.644 56.400 0.023 0.000 0.799 57 E CB -0.137 29.581 29.700 0.030 0.000 0.748 57 E HN 0.355 nan 8.360 nan 0.000 0.449 58 A N 1.439 124.273 122.820 0.024 0.000 2.015 58 A HA -0.170 4.150 4.320 0.001 0.000 0.219 58 A C 2.274 179.838 177.584 -0.033 0.000 1.163 58 A CA 1.619 53.660 52.037 0.007 0.000 0.646 58 A CB -0.565 18.454 19.000 0.032 0.000 0.806 58 A HN 0.314 nan 8.150 nan 0.000 0.448 59 S N -0.004 115.652 115.700 -0.072 0.000 2.474 59 S HA -0.015 4.455 4.470 0.001 0.000 0.235 59 S C 1.612 176.090 174.600 -0.204 0.000 0.997 59 S CA 1.041 59.106 58.200 -0.226 0.000 0.949 59 S CB -0.685 62.154 63.200 -0.601 0.000 0.766 59 S HN 0.488 nan 8.310 nan 0.000 0.517 60 L N 0.267 121.407 121.223 -0.138 0.000 2.456 60 L HA 0.110 4.451 4.340 0.001 0.000 0.224 60 L C 2.682 179.493 176.870 -0.098 0.000 1.148 60 L CA 0.593 55.357 54.840 -0.127 0.000 0.825 60 L CB -0.397 41.600 42.059 -0.104 0.000 0.937 60 L HN 0.272 nan 8.230 nan 0.000 0.450 61 R N -0.750 119.707 120.500 -0.071 0.000 2.300 61 R HA 0.147 4.488 4.340 0.001 0.000 0.199 61 R C 0.398 176.694 176.300 -0.008 0.000 0.920 61 R CA 0.206 56.281 56.100 -0.041 0.000 1.046 61 R CB 0.502 30.784 30.300 -0.031 0.000 0.984 61 R HN 0.110 nan 8.270 nan 0.000 0.493 62 S N 0.674 116.368 115.700 -0.010 0.000 2.526 62 S HA 0.204 4.675 4.470 0.001 0.000 0.220 62 S C -0.324 174.345 174.600 0.115 0.000 1.159 62 S CA -0.418 57.869 58.200 0.146 0.000 1.196 62 S CB 1.323 64.566 63.200 0.073 0.000 1.225 62 S HN -0.158 nan 8.310 nan 0.000 0.432 63 V N 4.984 124.834 119.914 -0.108 0.000 2.488 63 V HA 0.290 4.411 4.120 0.001 0.000 0.277 63 V C -1.663 173.992 176.094 -0.732 0.000 1.046 63 V CA -1.581 60.507 62.300 -0.353 0.000 0.986 63 V CB 0.512 32.159 31.823 -0.293 0.000 0.989 63 V HN 0.376 nan 8.190 nan 0.000 0.475 64 P HA 0.364 nan 4.420 nan 0.000 0.276 64 P C -2.545 174.334 177.300 -0.701 0.000 1.252 64 P CA -1.353 61.014 63.100 -1.221 0.000 0.802 64 P CB 0.331 31.539 31.700 -0.820 0.000 1.035 65 P HA 0.354 nan 4.420 nan 0.000 0.277 65 P C -1.131 175.754 177.300 -0.691 0.000 1.271 65 P CA -0.196 62.596 63.100 -0.513 0.000 0.795 65 P CB 0.525 32.108 31.700 -0.194 0.000 1.101 66 F N -1.305 118.629 119.950 -0.027 0.000 2.477 66 F HA 0.306 4.834 4.527 0.001 0.000 0.335 66 F C 0.490 176.288 175.800 -0.004 0.000 1.130 66 F CA -0.496 57.492 58.000 -0.020 0.000 0.948 66 F CB 1.761 40.756 39.000 -0.008 0.000 1.154 66 F HN -0.022 nan 8.300 nan 0.000 0.439 67 T N 2.579 117.221 114.554 0.146 0.000 2.743 67 T HA 0.486 4.836 4.350 0.001 0.000 0.292 67 T C 0.588 175.341 174.700 0.089 0.000 0.972 67 T CA -0.692 61.462 62.100 0.090 0.000 0.967 67 T CB 1.068 69.961 68.868 0.041 0.000 0.926 67 T HN 0.821 nan 8.240 nan 0.000 0.459 68 G N 1.368 110.216 108.800 0.079 0.000 2.653 68 G HA2 0.344 4.305 3.960 0.001 0.000 0.265 68 G HA3 0.344 4.305 3.960 0.001 0.000 0.265 68 G C 1.070 175.994 174.900 0.039 0.000 1.237 68 G CA -0.603 44.531 45.100 0.058 0.000 0.946 68 G HN 0.652 nan 8.290 nan 0.000 0.522 69 L N -0.136 121.105 121.223 0.030 0.000 2.191 69 L HA -0.038 4.303 4.340 0.001 0.000 0.212 69 L C 2.231 179.114 176.870 0.021 0.000 1.103 69 L CA 2.468 57.321 54.840 0.022 0.000 0.769 69 L CB -0.513 41.557 42.059 0.017 0.000 0.908 69 L HN 0.668 nan 8.230 nan 0.000 0.438 70 D N -1.554 118.861 120.400 0.025 0.000 2.363 70 D HA 0.106 4.746 4.640 0.001 0.000 0.220 70 D C 1.687 178.001 176.300 0.023 0.000 0.994 70 D CA 0.765 54.779 54.000 0.023 0.000 0.890 70 D CB -0.355 40.460 40.800 0.026 0.000 0.906 70 D HN 0.371 nan 8.370 nan 0.000 0.530 71 G N -0.144 108.671 108.800 0.026 0.000 2.176 71 G HA2 -0.314 3.646 3.960 0.001 0.000 0.253 71 G HA3 -0.314 3.646 3.960 0.001 0.000 0.253 71 G C 0.098 175.014 174.900 0.028 0.000 0.979 71 G CA 0.125 45.239 45.100 0.023 0.000 0.641 71 G HN 0.469 nan 8.290 nan 0.000 0.530 72 K N 1.247 121.668 120.400 0.034 0.000 2.249 72 K HA 0.530 4.851 4.320 0.001 0.000 0.280 72 K C -0.011 176.621 176.600 0.054 0.000 1.033 72 K CA 0.024 56.334 56.287 0.039 0.000 0.946 72 K CB 1.038 33.562 32.500 0.039 0.000 1.005 72 K HN 0.106 nan 8.250 nan 0.000 0.469 73 T N 3.128 117.713 114.554 0.052 0.000 2.829 73 T HA 0.367 4.717 4.350 0.001 0.000 0.282 73 T C -0.120 174.632 174.700 0.088 0.000 0.990 73 T CA -0.749 61.391 62.100 0.066 0.000 1.028 73 T CB 0.889 69.779 68.868 0.037 0.000 0.951 73 T HN 0.389 nan 8.240 nan 0.000 0.460 74 R N 1.515 122.096 120.500 0.135 0.000 2.803 74 R HA 0.599 4.940 4.340 0.001 0.000 0.276 74 R C 0.083 176.491 176.300 0.179 0.000 0.978 74 R CA -0.948 55.252 56.100 0.167 0.000 0.939 74 R CB 1.289 31.712 30.300 0.204 0.000 1.179 74 R HN 0.623 nan 8.270 nan 0.000 0.472 75 L N 0.139 121.462 121.223 0.166 0.000 4.496 75 L HA -0.251 4.089 4.340 0.001 0.000 0.419 75 L C -0.090 176.808 176.870 0.046 0.000 1.139 75 L CA 0.279 55.188 54.840 0.115 0.000 0.975 75 L CB -1.237 40.941 42.059 0.198 0.000 2.099 75 L HN 0.630 nan 8.230 nan 0.000 0.818 76 Q N 1.216 121.042 119.800 0.044 0.000 2.271 76 Q HA 0.411 4.752 4.340 0.001 0.000 0.273 76 Q C 1.307 177.318 176.000 0.019 0.000 1.051 76 Q CA 1.466 57.278 55.803 0.015 0.000 0.901 76 Q CB 0.884 29.634 28.738 0.021 0.000 1.174 76 Q HN 0.382 nan 8.270 nan 0.000 0.385 77 G N 2.585 111.389 108.800 0.008 0.000 2.205 77 G HA2 -0.241 3.719 3.960 0.001 0.000 0.261 77 G HA3 -0.241 3.719 3.960 0.001 0.000 0.261 77 G C -0.169 174.740 174.900 0.015 0.000 0.980 77 G CA 0.067 45.176 45.100 0.016 0.000 0.632 77 G HN 0.677 nan 8.290 nan 0.000 0.533 78 V N 3.111 123.024 119.914 -0.001 0.000 2.439 78 V HA 0.464 4.585 4.120 0.001 0.000 0.271 78 V C 1.228 177.351 176.094 0.048 0.000 1.040 78 V CA 0.443 62.688 62.300 -0.091 0.000 1.002 78 V CB 0.602 32.245 31.823 -0.300 0.000 1.000 78 V HN 0.660 nan 8.190 nan 0.000 0.477 79 T N 2.945 117.496 114.554 -0.005 0.000 2.910 79 T HA 0.674 5.024 4.350 0.001 0.000 0.293 79 T C -0.694 174.030 174.700 0.040 0.000 1.015 79 T CA -0.355 61.807 62.100 0.103 0.000 1.094 79 T CB 0.858 69.770 68.868 0.073 0.000 0.968 79 T HN 0.194 nan 8.240 nan 0.000 0.521 80 F N 0.272 120.210 119.950 -0.020 0.000 2.593 80 F HA 0.789 5.317 4.527 0.001 0.000 0.320 80 F C 0.289 176.077 175.800 -0.020 0.000 1.060 80 F CA -1.023 56.977 58.000 0.001 0.000 0.940 80 F CB 2.176 41.175 39.000 -0.001 0.000 1.268 80 F HN 1.025 nan 8.300 nan 0.000 0.475 81 A N 0.939 123.825 122.820 0.110 0.000 2.594 81 A HA 0.591 4.911 4.320 0.001 0.000 0.295 81 A C -2.116 175.400 177.584 -0.113 0.000 1.071 81 A CA -0.581 51.385 52.037 -0.118 0.000 0.685 81 A CB 1.770 20.502 19.000 -0.446 0.000 1.285 81 A HN 0.591 nan 8.150 nan 0.000 0.405 82 D N 1.533 121.834 120.400 -0.164 0.000 2.471 82 D HA 0.549 5.190 4.640 0.001 0.000 0.245 82 D C 0.482 176.669 176.300 -0.190 0.000 1.116 82 D CA 0.247 54.195 54.000 -0.087 0.000 0.853 82 D CB 1.814 42.624 40.800 0.016 0.000 1.123 82 D HN 0.595 nan 8.370 nan 0.000 0.540 83 A N 2.863 125.581 122.820 -0.169 0.000 2.302 83 A HA 0.537 4.858 4.320 0.001 0.000 0.219 83 A C 1.262 178.827 177.584 -0.031 0.000 1.243 83 A CA 0.682 52.639 52.037 -0.134 0.000 0.856 83 A CB -0.687 18.299 19.000 -0.023 0.000 0.893 83 A HN 0.909 nan 8.150 nan 0.000 0.491 84 G N -0.264 108.525 108.800 -0.018 0.000 2.562 84 G HA2 -0.171 3.790 3.960 0.001 0.000 0.250 84 G HA3 -0.171 3.790 3.960 0.001 0.000 0.250 84 G C -0.845 174.078 174.900 0.038 0.000 1.269 84 G CA 0.074 45.182 45.100 0.014 0.000 0.919 84 G HN 0.406 nan 8.290 nan 0.000 0.574 85 D N -0.641 119.784 120.400 0.042 0.000 2.299 85 D HA 0.548 5.189 4.640 0.001 0.000 0.243 85 D C 0.473 176.801 176.300 0.047 0.000 0.982 85 D CA -0.417 53.614 54.000 0.051 0.000 0.924 85 D CB 1.766 42.594 40.800 0.046 0.000 1.238 85 D HN 0.429 nan 8.370 nan 0.000 0.484 86 V N 1.623 121.566 119.914 0.048 0.000 2.655 86 V HA 0.056 4.177 4.120 0.001 0.000 0.300 86 V C 0.755 176.864 176.094 0.024 0.000 1.044 86 V CA -0.176 62.143 62.300 0.031 0.000 1.095 86 V CB 0.378 32.209 31.823 0.012 0.000 0.952 86 V HN 0.360 nan 8.190 nan 0.000 0.485 87 I N 6.479 127.059 120.570 0.017 0.000 2.347 87 I HA 0.189 4.360 4.170 0.001 0.000 0.294 87 I C -0.016 176.106 176.117 0.008 0.000 1.090 87 I CA 0.247 61.555 61.300 0.014 0.000 1.314 87 I CB 0.055 38.061 38.000 0.011 0.000 1.423 87 I HN 0.404 nan 8.210 nan 0.000 0.503 88 L N 8.618 129.853 121.223 0.020 0.000 2.343 88 L HA 0.560 4.901 4.340 0.001 0.000 0.275 88 L C -1.772 175.112 176.870 0.023 0.000 1.056 88 L CA -1.627 53.231 54.840 0.030 0.000 0.804 88 L CB 0.663 42.776 42.059 0.089 0.000 1.203 88 L HN 0.428 nan 8.230 nan 0.000 0.440 89 P HA 0.283 nan 4.420 nan 0.000 0.281 89 P C -1.014 176.297 177.300 0.018 0.000 1.281 89 P CA -0.590 62.514 63.100 0.006 0.000 0.811 89 P CB 1.241 32.934 31.700 -0.011 0.000 1.154 90 S N -0.241 115.460 115.700 0.002 0.000 2.537 90 S HA 0.389 4.859 4.470 0.001 0.000 0.275 90 S C 0.714 175.311 174.600 -0.004 0.000 1.272 90 S CA -0.444 57.752 58.200 -0.008 0.000 1.050 90 S CB -0.390 62.801 63.200 -0.015 0.000 0.961 90 S HN 0.518 nan 8.310 nan 0.000 0.496 91 L N 1.052 122.270 121.223 -0.009 0.000 6.706 91 L HA -0.279 4.061 4.340 0.001 0.000 0.053 91 L C 0.115 176.994 176.870 0.015 0.000 1.950 91 L CA 0.549 55.389 54.840 0.001 0.000 1.620 91 L CB -0.887 41.169 42.059 -0.006 0.000 2.781 91 L HN 0.623 nan 8.230 nan 0.000 1.068 92 E N -0.563 119.629 120.200 -0.014 0.000 2.149 92 E HA -0.219 4.132 4.350 0.001 0.000 0.191 92 E C -1.605 174.914 176.600 -0.134 0.000 1.384 92 E CA 0.888 57.253 56.400 -0.059 0.000 0.698 92 E CB -1.262 28.405 29.700 -0.055 0.000 1.086 92 E HN 0.547 nan 8.360 nan 0.000 0.338 93 P HA -0.265 nan 4.420 nan 0.000 0.216 93 P C 1.577 178.295 177.300 -0.970 0.000 1.154 93 P CA 1.493 64.331 63.100 -0.436 0.000 0.865 93 P CB 0.196 31.707 31.700 -0.315 0.000 0.789 94 Q N -0.772 118.597 119.800 -0.718 0.000 2.084 94 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 94 Q C 2.257 178.024 176.000 -0.388 0.000 0.978 94 Q CA 1.024 56.453 55.803 -0.624 0.000 0.844 94 Q CB -0.506 28.022 28.738 -0.350 0.000 0.898 94 Q HN 0.093 nan 8.270 nan 0.000 0.426 95 L N 0.309 121.366 121.223 -0.276 0.000 2.056 95 L HA -0.025 4.315 4.340 0.001 0.000 0.207 95 L C 2.143 178.899 176.870 -0.190 0.000 1.078 95 L CA 2.105 56.838 54.840 -0.178 0.000 0.749 95 L CB -0.886 41.102 42.059 -0.117 0.000 0.901 95 L HN 0.206 nan 8.230 nan 0.000 0.433 96 A N -1.037 121.636 122.820 -0.244 0.000 1.908 96 A HA -0.286 4.034 4.320 0.001 0.000 0.218 96 A C 2.156 179.594 177.584 -0.244 0.000 1.181 96 A CA 2.039 53.937 52.037 -0.232 0.000 0.627 96 A CB -1.218 17.619 19.000 -0.271 0.000 0.818 96 A HN 0.737 nan 8.150 nan 0.000 0.445 97 H N -0.620 118.220 119.070 -0.383 0.000 2.319 97 H HA -0.143 4.414 4.556 0.001 0.000 0.299 97 H C 1.639 176.763 175.328 -0.340 0.000 1.092 97 H CA 0.974 56.766 56.048 -0.427 0.000 1.302 97 H CB -0.003 29.461 29.762 -0.496 0.000 1.373 97 H HN 0.446 nan 8.280 nan 0.000 0.497 98 D N 0.217 120.535 120.400 -0.136 0.000 2.117 98 D HA -0.102 4.538 4.640 0.001 0.000 0.198 98 D C 2.283 178.512 176.300 -0.119 0.000 0.982 98 D CA 0.616 54.536 54.000 -0.133 0.000 0.828 98 D CB -0.078 40.656 40.800 -0.110 0.000 0.967 98 D HN 0.253 nan 8.370 nan 0.000 0.464 99 R N 0.472 120.905 120.500 -0.111 0.000 2.091 99 R HA -0.062 4.279 4.340 0.001 0.000 0.238 99 R C 2.561 178.807 176.300 -0.089 0.000 1.136 99 R CA 0.535 56.584 56.100 -0.084 0.000 0.959 99 R CB -0.753 29.504 30.300 -0.073 0.000 0.856 99 R HN 0.329 nan 8.270 nan 0.000 0.437 100 I N 0.309 120.802 120.570 -0.127 0.000 2.179 100 I HA -0.243 3.928 4.170 0.001 0.000 0.242 100 I C 2.213 178.234 176.117 -0.160 0.000 1.088 100 I CA 1.477 62.690 61.300 -0.145 0.000 1.357 100 I CB -0.558 37.318 38.000 -0.208 0.000 1.051 100 I HN 0.134 nan 8.210 nan 0.000 0.409 101 T N -0.130 114.310 114.554 -0.189 0.000 2.708 101 T HA -0.229 4.122 4.350 0.001 0.000 0.266 101 T C 1.808 176.436 174.700 -0.120 0.000 1.037 101 T CA 1.766 63.756 62.100 -0.184 0.000 1.146 101 T CB -0.236 68.509 68.868 -0.206 0.000 0.865 101 T HN 0.283 nan 8.240 nan 0.000 0.435 102 E N 1.596 121.739 120.200 -0.094 0.000 2.051 102 E HA -0.038 4.313 4.350 0.001 0.000 0.192 102 E C 2.220 178.803 176.600 -0.029 0.000 0.991 102 E CA 1.484 57.848 56.400 -0.060 0.000 0.799 102 E CB -0.650 29.020 29.700 -0.050 0.000 0.748 102 E HN 0.420 nan 8.360 nan 0.000 0.449 103 A N 0.785 123.596 122.820 -0.015 0.000 1.902 103 A HA -0.035 4.286 4.320 0.001 0.000 0.217 103 A C 2.455 180.085 177.584 0.078 0.000 1.181 103 A CA 2.153 54.212 52.037 0.037 0.000 0.623 103 A CB -1.042 17.982 19.000 0.041 0.000 0.818 103 A HN 0.394 nan 8.150 nan 0.000 0.443 104 A N -0.421 122.423 122.820 0.039 0.000 1.933 104 A HA -0.153 4.168 4.320 0.001 0.000 0.218 104 A C 2.270 179.894 177.584 0.067 0.000 1.175 104 A CA 1.429 53.531 52.037 0.108 0.000 0.628 104 A CB -0.442 18.487 19.000 -0.119 0.000 0.814 104 A HN 0.514 nan 8.150 nan 0.000 0.444 105 R N -0.605 119.874 120.500 -0.034 0.000 2.075 105 R HA -0.122 4.219 4.340 0.001 0.000 0.232 105 R C 2.429 178.704 176.300 -0.041 0.000 1.126 105 R CA 1.555 57.606 56.100 -0.082 0.000 0.963 105 R CB -0.371 29.872 30.300 -0.095 0.000 0.858 105 R HN 0.720 nan 8.270 nan 0.000 0.435 106 Q N 0.092 119.892 119.800 -0.000 0.000 2.050 106 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 106 Q C 2.221 178.245 176.000 0.041 0.000 0.980 106 Q CA 1.553 57.362 55.803 0.011 0.000 0.840 106 Q CB -0.141 28.626 28.738 0.049 0.000 0.898 106 Q HN 0.130 nan 8.270 nan 0.000 0.424 107 V N 0.974 120.976 119.914 0.146 0.000 2.343 107 V HA -0.235 3.885 4.120 0.001 0.000 0.247 107 V C 2.278 178.448 176.094 0.127 0.000 1.051 107 V CA 1.575 64.028 62.300 0.255 0.000 1.036 107 V CB -0.537 31.476 31.823 0.316 0.000 0.654 107 V HN 0.303 nan 8.190 nan 0.000 0.451 108 R N 0.263 120.803 120.500 0.067 0.000 2.096 108 R HA -0.116 4.224 4.340 0.001 0.000 0.235 108 R C 2.203 178.460 176.300 -0.072 0.000 1.127 108 R CA 1.506 57.597 56.100 -0.013 0.000 0.968 108 R CB -0.748 29.471 30.300 -0.136 0.000 0.861 108 R HN 0.584 nan 8.270 nan 0.000 0.440 109 G N -0.219 108.518 108.800 -0.105 0.000 2.848 109 G HA2 -0.126 3.835 3.960 0.001 0.000 0.208 109 G HA3 -0.126 3.835 3.960 0.001 0.000 0.208 109 G C 1.156 175.919 174.900 -0.229 0.000 1.152 109 G CA -0.135 44.880 45.100 -0.143 0.000 0.789 109 G HN 0.269 nan 8.290 nan 0.000 0.531 110 R N -1.054 119.256 120.500 -0.318 0.000 2.509 110 R HA 0.278 4.618 4.340 0.001 0.000 0.297 110 R C 0.311 176.370 176.300 -0.402 0.000 0.951 110 R CA 0.105 55.833 56.100 -0.620 0.000 1.103 110 R CB 0.389 29.807 30.300 -1.469 0.000 1.283 110 R HN 0.439 nan 8.270 nan 0.000 0.534 111 C N -2.722 116.513 119.300 -0.109 0.000 3.318 111 C HA 0.536 4.997 4.460 0.001 0.000 0.329 111 C C 1.087 176.102 174.990 0.042 0.000 1.449 111 C CA -1.016 58.033 59.018 0.052 0.000 1.397 111 C CB 2.156 30.012 27.740 0.193 0.000 1.810 111 C HN 0.314 nan 8.230 nan 0.000 0.449 112 R N 0.147 120.698 120.500 0.084 0.000 2.087 112 R HA 0.430 4.771 4.340 0.001 0.000 0.216 112 R C -0.300 176.049 176.300 0.083 0.000 1.114 112 R CA 1.063 57.212 56.100 0.081 0.000 1.002 112 R CB 0.068 30.443 30.300 0.125 0.000 0.903 112 R HN 0.695 nan 8.270 nan 0.000 0.445 113 V N 4.025 124.011 119.914 0.120 0.000 2.376 113 V HA 0.421 4.542 4.120 0.001 0.000 0.287 113 V C -2.486 173.622 176.094 0.024 0.000 1.015 113 V CA -1.931 60.424 62.300 0.090 0.000 0.834 113 V CB 1.678 33.589 31.823 0.146 0.000 1.001 113 V HN 0.271 nan 8.190 nan 0.000 0.428 114 P HA 0.418 nan 4.420 nan 0.000 0.292 114 P C -1.032 175.957 177.300 -0.518 0.000 1.283 114 P CA -0.425 62.512 63.100 -0.271 0.000 0.835 114 P CB 2.296 33.825 31.700 -0.285 0.000 1.017 115 V N 4.634 124.228 119.914 -0.534 0.000 2.378 115 V HA 0.352 4.473 4.120 0.001 0.000 0.288 115 V C -0.146 175.627 176.094 -0.535 0.000 1.016 115 V CA -0.390 61.629 62.300 -0.468 0.000 0.840 115 V CB 0.485 32.122 31.823 -0.310 0.000 0.994 115 V HN 0.372 nan 8.190 nan 0.000 0.431 116 F N 5.200 125.143 119.950 -0.012 0.000 2.415 116 F HA 0.600 5.127 4.527 0.001 0.000 0.348 116 F C 0.098 175.883 175.800 -0.026 0.000 1.119 116 F CA -0.738 57.268 58.000 0.011 0.000 1.069 116 F CB 1.271 40.332 39.000 0.101 0.000 1.124 116 F HN 0.206 nan 8.300 nan 0.000 0.472 117 L N 3.894 125.193 121.223 0.128 0.000 2.276 117 L HA 0.572 4.913 4.340 0.001 0.000 0.286 117 L C 0.596 177.529 176.870 0.105 0.000 1.024 117 L CA -0.577 54.302 54.840 0.066 0.000 0.826 117 L CB 0.949 43.005 42.059 -0.005 0.000 1.211 117 L HN 0.775 nan 8.230 nan 0.000 0.422 118 G N 1.348 110.210 108.800 0.104 0.000 2.557 118 G HA2 0.661 4.622 3.960 0.001 0.000 0.292 118 G HA3 0.661 4.622 3.960 0.001 0.000 0.292 118 G C 0.025 174.981 174.900 0.094 0.000 1.237 118 G CA -0.095 45.067 45.100 0.104 0.000 0.978 118 G HN 0.925 nan 8.290 nan 0.000 0.498 119 G N -0.531 108.326 108.800 0.095 0.000 2.785 119 G HA2 0.303 4.263 3.960 0.001 0.000 0.686 119 G HA3 0.303 4.263 3.960 0.001 0.000 0.686 119 G C -0.379 174.602 174.900 0.135 0.000 1.155 119 G CA 0.149 45.330 45.100 0.135 0.000 0.760 119 G HN 1.262 nan 8.290 nan 0.000 0.624 120 D N -0.437 120.071 120.400 0.180 0.000 2.371 120 D HA 0.268 4.909 4.640 0.001 0.000 0.242 120 D C 1.211 177.637 176.300 0.210 0.000 1.218 120 D CA -0.019 54.084 54.000 0.172 0.000 0.945 120 D CB 0.395 41.297 40.800 0.171 0.000 1.137 120 D HN 0.638 nan 8.370 nan 0.000 0.464 121 H N -1.194 117.943 119.070 0.112 0.000 2.543 121 H HA -0.124 4.433 4.556 0.001 0.000 0.286 121 H C 1.802 177.142 175.328 0.019 0.000 1.037 121 H CA 0.909 56.999 56.048 0.071 0.000 1.250 121 H CB 0.338 30.141 29.762 0.070 0.000 1.373 121 H HN 0.479 nan 8.280 nan 0.000 0.580 122 S N -0.011 115.829 115.700 0.232 0.000 2.419 122 S HA -0.154 4.317 4.470 0.001 0.000 0.233 122 S C 2.291 176.928 174.600 0.061 0.000 1.016 122 S CA 1.050 59.344 58.200 0.158 0.000 0.974 122 S CB -0.879 62.501 63.200 0.299 0.000 0.786 122 S HN 0.391 nan 8.310 nan 0.000 0.492 123 V N -0.008 119.946 119.914 0.067 0.000 2.720 123 V HA -0.071 4.050 4.120 0.001 0.000 0.256 123 V C 2.187 178.231 176.094 -0.084 0.000 1.082 123 V CA 1.916 64.181 62.300 -0.059 0.000 1.101 123 V CB -1.553 30.270 31.823 -0.001 0.000 0.693 123 V HN 0.482 nan 8.190 nan 0.000 0.479 124 S N -0.141 115.556 115.700 -0.005 0.000 2.399 124 S HA -0.153 4.318 4.470 0.001 0.000 0.231 124 S C 1.668 176.176 174.600 -0.154 0.000 1.022 124 S CA 1.870 60.040 58.200 -0.049 0.000 0.983 124 S CB -0.597 62.552 63.200 -0.084 0.000 0.803 124 S HN 0.874 nan 8.310 nan 0.000 0.480 125 Y N 4.017 124.137 120.300 -0.301 0.000 2.070 125 Y HA -0.051 4.500 4.550 0.001 0.000 0.279 125 Y C -0.996 174.732 175.900 -0.287 0.000 1.134 125 Y CA 0.982 58.903 58.100 -0.299 0.000 1.113 125 Y CB -1.628 36.652 38.460 -0.301 0.000 0.981 125 Y HN 0.177 nan 8.280 nan 0.000 0.487 126 P HA -0.145 nan 4.420 nan 0.000 0.222 126 P C 1.850 178.890 177.300 -0.432 0.000 1.147 126 P CA 1.144 63.798 63.100 -0.743 0.000 0.790 126 P CB -0.001 31.322 31.700 -0.630 0.000 0.780 127 L N -0.427 120.580 121.223 -0.360 0.000 2.027 127 L HA -0.061 4.280 4.340 0.001 0.000 0.206 127 L C 2.692 179.462 176.870 -0.167 0.000 1.074 127 L CA 1.563 56.188 54.840 -0.358 0.000 0.745 127 L CB -1.665 40.158 42.059 -0.392 0.000 0.898 127 L HN -0.116 nan 8.230 nan 0.000 0.433 128 L N -1.251 119.834 121.223 -0.230 0.000 2.201 128 L HA -0.177 4.164 4.340 0.001 0.000 0.212 128 L C 2.562 179.443 176.870 0.019 0.000 1.105 128 L CA 0.748 55.469 54.840 -0.197 0.000 0.775 128 L CB -0.377 41.514 42.059 -0.281 0.000 0.913 128 L HN 0.226 nan 8.230 nan 0.000 0.440 129 R N -0.043 120.401 120.500 -0.093 0.000 2.193 129 R HA -0.118 4.223 4.340 0.001 0.000 0.229 129 R C 2.131 178.408 176.300 -0.037 0.000 1.110 129 R CA 1.066 57.116 56.100 -0.084 0.000 0.988 129 R CB -0.353 29.814 30.300 -0.223 0.000 0.871 129 R HN 0.319 nan 8.270 nan 0.000 0.458 130 A N -0.038 122.771 122.820 -0.019 0.000 2.239 130 A HA -0.037 4.283 4.320 0.001 0.000 0.209 130 A C 0.729 178.164 177.584 -0.249 0.000 1.171 130 A CA 0.689 52.647 52.037 -0.131 0.000 0.768 130 A CB -0.084 18.801 19.000 -0.192 0.000 0.790 130 A HN 0.191 nan 8.150 nan 0.000 0.478 131 F N -1.351 118.570 119.950 -0.049 0.000 2.772 131 F HA 0.409 4.937 4.527 0.001 0.000 0.302 131 F C 1.829 177.617 175.800 -0.020 0.000 1.136 131 F CA -0.170 57.822 58.000 -0.013 0.000 1.322 131 F CB -0.065 38.929 39.000 -0.010 0.000 0.967 131 F HN 0.182 nan 8.300 nan 0.000 0.513 132 A N 0.127 122.999 122.820 0.087 0.000 2.121 132 A HA -0.166 4.154 4.320 0.001 0.000 0.218 132 A C 1.766 179.376 177.584 0.042 0.000 1.154 132 A CA 1.800 53.870 52.037 0.055 0.000 0.679 132 A CB -0.551 18.462 19.000 0.021 0.000 0.795 132 A HN 0.399 nan 8.150 nan 0.000 0.458 133 D N -0.893 119.526 120.400 0.031 0.000 2.328 133 D HA 0.127 4.768 4.640 0.001 0.000 0.221 133 D C -0.041 176.285 176.300 0.044 0.000 1.072 133 D CA -0.050 53.962 54.000 0.020 0.000 0.850 133 D CB -0.421 40.373 40.800 -0.010 0.000 0.922 133 D HN 0.096 nan 8.370 nan 0.000 0.516 134 V N 3.006 122.972 119.914 0.085 0.000 2.383 134 V HA 0.298 4.419 4.120 0.001 0.000 0.275 134 V C -2.055 174.085 176.094 0.077 0.000 1.036 134 V CA -1.574 60.788 62.300 0.104 0.000 0.889 134 V CB 1.424 33.361 31.823 0.189 0.000 0.985 134 V HN 0.085 nan 8.190 nan 0.000 0.459 135 P HA 0.150 nan 4.420 nan 0.000 0.276 135 P C -0.352 176.981 177.300 0.054 0.000 1.230 135 P CA 0.077 63.206 63.100 0.048 0.000 0.776 135 P CB 0.578 32.302 31.700 0.040 0.000 0.888 136 D N -0.267 120.154 120.400 0.034 0.000 2.697 136 D HA -0.188 4.453 4.640 0.001 0.000 0.235 136 D C 0.195 176.501 176.300 0.010 0.000 1.167 136 D CA 0.627 54.636 54.000 0.014 0.000 0.656 136 D CB -1.013 39.832 40.800 0.075 0.000 1.025 136 D HN 0.307 nan 8.370 nan 0.000 0.419 137 L N 1.930 123.145 121.223 -0.012 0.000 2.462 137 L HA 0.087 4.428 4.340 0.001 0.000 0.272 137 L C 0.286 177.098 176.870 -0.097 0.000 1.166 137 L CA 0.517 55.361 54.840 0.007 0.000 0.880 137 L CB 0.448 42.517 42.059 0.017 0.000 1.142 137 L HN 0.102 nan 8.230 nan 0.000 0.473 138 H N 4.095 123.173 119.070 0.014 0.000 2.529 138 H HA 0.556 5.112 4.556 0.001 0.000 0.348 138 H C -0.993 174.335 175.328 -0.001 0.000 1.152 138 H CA -0.752 55.307 56.048 0.019 0.000 1.202 138 H CB 2.070 31.851 29.762 0.032 0.000 1.562 138 H HN 0.398 nan 8.280 nan 0.000 0.515 139 V N 3.414 123.377 119.914 0.081 0.000 2.540 139 V HA 0.157 4.277 4.120 0.001 0.000 0.302 139 V C -0.154 175.968 176.094 0.047 0.000 1.035 139 V CA -0.769 61.573 62.300 0.070 0.000 0.873 139 V CB 2.098 33.919 31.823 -0.003 0.000 0.992 139 V HN 0.435 nan 8.190 nan 0.000 0.428 140 V N 5.106 125.109 119.914 0.150 0.000 2.311 140 V HA 0.387 4.508 4.120 0.001 0.000 0.275 140 V C 0.004 176.183 176.094 0.141 0.000 1.022 140 V CA -0.328 62.070 62.300 0.163 0.000 0.830 140 V CB 1.327 33.358 31.823 0.347 0.000 1.012 140 V HN 0.929 nan 8.190 nan 0.000 0.452 141 Q N 5.555 125.348 119.800 -0.012 0.000 2.372 141 Q HA 0.506 4.847 4.340 0.001 0.000 0.259 141 Q C -1.337 174.652 176.000 -0.018 0.000 0.993 141 Q CA -0.596 55.193 55.803 -0.023 0.000 0.854 141 Q CB 1.310 29.877 28.738 -0.285 0.000 1.231 141 Q HN 0.691 nan 8.270 nan 0.000 0.462 142 L N 4.226 125.451 121.223 0.004 0.000 2.265 142 L HA 0.480 4.821 4.340 0.001 0.000 0.288 142 L C -0.348 176.519 176.870 -0.005 0.000 1.058 142 L CA -0.098 54.694 54.840 -0.081 0.000 0.809 142 L CB 0.820 42.766 42.059 -0.189 0.000 1.179 142 L HN 0.662 nan 8.230 nan 0.000 0.429 143 D N 1.400 121.794 120.400 -0.010 0.000 2.663 143 D HA 0.316 4.957 4.640 0.001 0.000 0.233 143 D C -0.038 176.276 176.300 0.024 0.000 1.240 143 D CA -0.326 53.725 54.000 0.085 0.000 0.774 143 D CB 2.162 43.085 40.800 0.206 0.000 1.443 143 D HN 0.401 nan 8.370 nan 0.000 0.441 144 A N 1.583 124.435 122.820 0.052 0.000 2.081 144 A HA 0.132 4.453 4.320 0.001 0.000 0.214 144 A C 0.180 177.519 177.584 -0.409 0.000 1.158 144 A CA 1.054 53.007 52.037 -0.140 0.000 0.724 144 A CB -0.205 18.723 19.000 -0.119 0.000 0.826 144 A HN 0.541 nan 8.150 nan 0.000 0.463 145 H N -2.726 116.336 119.070 -0.013 0.000 2.690 145 H HA 0.460 5.017 4.556 0.001 0.000 0.368 145 H C 0.449 175.772 175.328 -0.008 0.000 1.150 145 H CA -0.804 55.190 56.048 -0.090 0.000 1.174 145 H CB 1.374 31.091 29.762 -0.075 0.000 1.684 145 H HN 0.008 nan 8.280 nan 0.000 0.538 146 L N 0.831 122.097 121.223 0.071 0.000 2.083 146 L HA -0.095 4.246 4.340 0.001 0.000 0.209 146 L C 0.074 177.068 176.870 0.207 0.000 1.083 146 L CA 1.519 56.427 54.840 0.113 0.000 0.752 146 L CB -0.496 41.638 42.059 0.125 0.000 0.899 146 L HN 0.781 nan 8.230 nan 0.000 0.433 147 D N -1.385 119.134 120.400 0.198 0.000 2.689 147 D HA -0.300 4.341 4.640 0.001 0.000 0.237 147 D C 0.155 176.635 176.300 0.301 0.000 1.148 147 D CA 0.899 55.012 54.000 0.187 0.000 0.656 147 D CB -1.507 39.370 40.800 0.129 0.000 1.050 147 D HN 0.390 nan 8.370 nan 0.000 0.426 148 F N 0.098 120.097 119.950 0.082 0.000 2.764 148 F HA 0.134 4.662 4.527 0.001 0.000 0.310 148 F C 0.677 176.487 175.800 0.017 0.000 1.124 148 F CA -0.043 58.003 58.000 0.077 0.000 1.252 148 F CB 0.747 39.801 39.000 0.090 0.000 1.010 148 F HN -0.281 nan 8.300 nan 0.000 0.518 149 T N 0.591 115.140 114.554 -0.008 0.000 2.926 149 T HA -0.016 4.334 4.350 0.001 0.000 0.307 149 T C 0.912 175.499 174.700 -0.189 0.000 1.059 149 T CA 0.329 62.386 62.100 -0.071 0.000 1.122 149 T CB 1.235 70.078 68.868 -0.042 0.000 0.972 149 T HN 0.297 nan 8.240 nan 0.000 0.545 150 D N 1.515 121.807 120.400 -0.180 0.000 2.146 150 D HA 0.007 4.647 4.640 0.001 0.000 0.209 150 D C 0.390 176.562 176.300 -0.214 0.000 0.973 150 D CA 0.935 54.800 54.000 -0.226 0.000 0.860 150 D CB 0.383 41.073 40.800 -0.185 0.000 1.015 150 D HN 0.490 nan 8.370 nan 0.000 0.465 151 T N -0.030 114.429 114.554 -0.159 0.000 2.861 151 T HA 0.553 4.904 4.350 0.001 0.000 0.287 151 T C -0.795 173.842 174.700 -0.105 0.000 1.003 151 T CA -0.721 61.288 62.100 -0.152 0.000 0.977 151 T CB 2.259 71.044 68.868 -0.138 0.000 0.996 151 T HN -0.011 nan 8.240 nan 0.000 0.448 152 R N 2.265 122.706 120.500 -0.098 0.000 2.548 152 R HA 0.302 4.643 4.340 0.001 0.000 0.280 152 R C -0.773 175.496 176.300 -0.051 0.000 1.061 152 R CA -0.508 55.555 56.100 -0.063 0.000 0.915 152 R CB 0.653 30.922 30.300 -0.051 0.000 1.210 152 R HN 0.855 nan 8.270 nan 0.000 0.442 153 N N 3.389 122.066 118.700 -0.038 0.000 2.714 153 N HA -0.213 4.527 4.740 0.001 0.000 0.252 153 N C -1.094 174.399 175.510 -0.030 0.000 1.014 153 N CA 1.373 54.407 53.050 -0.026 0.000 0.735 153 N CB -0.687 37.793 38.487 -0.012 0.000 0.924 153 N HN 0.827 nan 8.380 nan 0.000 0.540 154 D N -2.397 117.976 120.400 -0.046 0.000 2.837 154 D HA -0.204 4.436 4.640 0.001 0.000 0.230 154 D C -0.151 176.106 176.300 -0.073 0.000 1.152 154 D CA 1.879 55.847 54.000 -0.054 0.000 0.736 154 D CB -1.082 39.699 40.800 -0.032 0.000 1.084 154 D HN 0.580 nan 8.370 nan 0.000 0.429 155 T N -1.455 113.035 114.554 -0.106 0.000 2.894 155 T HA 0.323 4.674 4.350 0.001 0.000 0.309 155 T C 0.436 174.956 174.700 -0.300 0.000 1.208 155 T CA -0.620 61.379 62.100 -0.167 0.000 1.016 155 T CB 1.783 70.626 68.868 -0.042 0.000 1.192 155 T HN -0.199 nan 8.240 nan 0.000 0.491 156 K N 1.590 121.615 120.400 -0.625 0.000 2.354 156 K HA 0.131 4.452 4.320 0.001 0.000 0.194 156 K C 0.457 176.690 176.600 -0.612 0.000 1.038 156 K CA 0.245 56.070 56.287 -0.770 0.000 1.052 156 K CB 0.438 32.216 32.500 -1.203 0.000 0.861 156 K HN 0.696 nan 8.250 nan 0.000 0.535 157 W N 2.611 123.930 121.300 0.031 0.000 3.223 157 W HA 0.108 4.768 4.660 0.001 0.000 0.389 157 W C 0.779 177.365 176.519 0.111 0.000 1.118 157 W CA -0.761 56.648 57.345 0.106 0.000 1.902 157 W CB -0.048 29.567 29.460 0.258 0.000 1.094 157 W HN -0.151 nan 8.180 nan 0.000 0.666 158 S N 1.457 117.262 115.700 0.176 0.000 2.600 158 S HA -0.040 4.431 4.470 0.001 0.000 0.265 158 S C 1.409 176.082 174.600 0.122 0.000 1.325 158 S CA -0.134 58.153 58.200 0.145 0.000 1.002 158 S CB 0.702 63.937 63.200 0.059 0.000 0.921 158 S HN 0.353 nan 8.310 nan 0.000 0.554 159 N N 0.871 119.648 118.700 0.127 0.000 2.609 159 N HA -0.071 4.670 4.740 0.001 0.000 0.190 159 N C 0.851 176.379 175.510 0.031 0.000 1.157 159 N CA 0.831 53.948 53.050 0.113 0.000 0.918 159 N CB -0.756 37.826 38.487 0.159 0.000 0.978 159 N HN 0.464 nan 8.380 nan 0.000 0.448 160 S N -0.754 114.946 115.700 0.001 0.000 2.558 160 S HA 0.134 4.605 4.470 0.001 0.000 0.217 160 S C 0.993 175.564 174.600 -0.049 0.000 0.975 160 S CA -0.058 58.127 58.200 -0.024 0.000 0.912 160 S CB 0.145 63.327 63.200 -0.030 0.000 0.776 160 S HN 0.405 nan 8.310 nan 0.000 0.526 161 S N 1.390 117.039 115.700 -0.086 0.000 2.603 161 S HA 0.154 4.625 4.470 0.001 0.000 0.232 161 S C -1.320 173.147 174.600 -0.221 0.000 1.016 161 S CA -0.493 57.612 58.200 -0.157 0.000 0.976 161 S CB -0.020 63.065 63.200 -0.192 0.000 0.921 161 S HN 0.401 nan 8.310 nan 0.000 0.516 162 P HA -0.182 nan 4.420 nan 0.000 0.217 162 P C 0.913 177.980 177.300 -0.388 0.000 1.162 162 P CA 1.503 64.388 63.100 -0.359 0.000 0.901 162 P CB -0.256 31.116 31.700 -0.546 0.000 0.793 163 F N -0.693 119.219 119.950 -0.064 0.000 2.407 163 F HA -0.023 4.505 4.527 0.001 0.000 0.299 163 F C 2.861 178.650 175.800 -0.019 0.000 1.097 163 F CA 0.407 58.440 58.000 0.055 0.000 1.422 163 F CB -0.609 38.514 39.000 0.204 0.000 1.067 163 F HN -0.159 nan 8.300 nan 0.000 0.539 164 R N 0.901 121.258 120.500 -0.238 0.000 2.073 164 R HA -0.013 4.328 4.340 0.001 0.000 0.229 164 R C 2.219 178.262 176.300 -0.428 0.000 1.120 164 R CA 1.221 56.872 56.100 -0.748 0.000 0.967 164 R CB -0.327 29.491 30.300 -0.803 0.000 0.862 164 R HN -0.084 nan 8.270 nan 0.000 0.436 165 R N 0.194 120.424 120.500 -0.450 0.000 2.092 165 R HA 0.043 4.384 4.340 0.001 0.000 0.231 165 R C 2.079 178.133 176.300 -0.411 0.000 1.119 165 R CA 1.411 57.122 56.100 -0.650 0.000 0.970 165 R CB -0.944 28.553 30.300 -1.339 0.000 0.864 165 R HN 0.341 nan 8.270 nan 0.000 0.440 166 A N 0.476 123.212 122.820 -0.140 0.000 1.877 166 A HA -0.173 4.148 4.320 0.001 0.000 0.216 166 A C 2.632 180.283 177.584 0.111 0.000 1.186 166 A CA 1.591 53.715 52.037 0.145 0.000 0.620 166 A CB -0.954 18.135 19.000 0.148 0.000 0.822 166 A HN 0.388 nan 8.150 nan 0.000 0.443 167 C N 0.270 119.642 119.300 0.119 0.000 2.429 167 C HA -0.098 4.363 4.460 0.001 0.000 0.277 167 C C 2.637 177.677 174.990 0.083 0.000 1.262 167 C CA 1.219 60.331 59.018 0.157 0.000 1.733 167 C CB -1.254 26.683 27.740 0.329 0.000 2.010 167 C HN 0.837 nan 8.230 nan 0.000 0.483 168 E N 0.985 121.192 120.200 0.011 0.000 2.427 168 E HA 0.044 4.395 4.350 0.001 0.000 0.196 168 E C 1.690 178.307 176.600 0.029 0.000 1.028 168 E CA 1.137 57.535 56.400 -0.003 0.000 0.864 168 E CB -0.125 29.535 29.700 -0.066 0.000 0.813 168 E HN 0.603 nan 8.360 nan 0.000 0.514 169 A N 1.096 123.955 122.820 0.065 0.000 2.197 169 A HA 0.288 4.609 4.320 0.001 0.000 0.210 169 A C 0.919 178.556 177.584 0.088 0.000 1.180 169 A CA -0.130 51.972 52.037 0.109 0.000 0.846 169 A CB 0.341 19.481 19.000 0.234 0.000 0.884 169 A HN 0.170 nan 8.150 nan 0.000 0.487 170 L N 0.837 122.109 121.223 0.082 0.000 2.462 170 L HA 0.305 4.646 4.340 0.001 0.000 0.255 170 L C -1.960 174.945 176.870 0.058 0.000 1.076 170 L CA -1.556 53.324 54.840 0.066 0.000 0.920 170 L CB 1.991 44.090 42.059 0.067 0.000 1.214 170 L HN 0.044 nan 8.230 nan 0.000 0.472 171 P HA -0.147 nan 4.420 nan 0.000 0.225 171 P C 0.758 178.079 177.300 0.035 0.000 1.148 171 P CA 1.049 64.174 63.100 0.043 0.000 0.779 171 P CB 0.097 31.818 31.700 0.034 0.000 0.780 172 N N 0.226 118.945 118.700 0.032 0.000 2.494 172 N HA -0.085 4.655 4.740 0.001 0.000 0.182 172 N C 0.769 176.281 175.510 0.004 0.000 1.076 172 N CA 0.124 53.188 53.050 0.023 0.000 0.908 172 N CB -0.829 37.678 38.487 0.033 0.000 0.967 172 N HN 0.246 nan 8.380 nan 0.000 0.449 173 L N 2.666 123.896 121.223 0.011 0.000 2.404 173 L HA 0.103 4.444 4.340 0.001 0.000 0.277 173 L C 1.329 178.184 176.870 -0.026 0.000 1.184 173 L CA -0.411 54.418 54.840 -0.018 0.000 1.013 173 L CB 0.601 42.670 42.059 0.017 0.000 1.318 173 L HN -0.024 nan 8.230 nan 0.000 0.435 174 V N 0.950 120.800 119.914 -0.106 0.000 3.041 174 V HA 0.067 4.188 4.120 0.001 0.000 0.260 174 V C 0.702 176.789 176.094 -0.013 0.000 1.105 174 V CA 0.570 62.823 62.300 -0.079 0.000 1.125 174 V CB -0.773 30.971 31.823 -0.132 0.000 0.730 174 V HN 0.801 nan 8.190 nan 0.000 0.479 175 H N -0.947 117.948 119.070 -0.292 0.000 3.094 175 H HA 0.587 5.144 4.556 0.001 0.000 0.335 175 H C -2.029 173.093 175.328 -0.342 0.000 1.254 175 H CA -0.769 55.148 56.048 -0.218 0.000 1.240 175 H CB 2.229 31.948 29.762 -0.071 0.000 1.936 175 H HN 0.218 nan 8.280 nan 0.000 0.536 176 I N 2.884 122.715 120.570 -1.233 0.000 2.582 176 I HA 0.196 4.367 4.170 0.001 0.000 0.292 176 I C -0.409 175.243 176.117 -0.775 0.000 1.066 176 I CA -0.620 60.147 61.300 -0.888 0.000 1.053 176 I CB 2.385 39.757 38.000 -1.046 0.000 1.241 176 I HN 0.449 nan 8.210 nan 0.000 0.421 177 T N 3.409 117.780 114.554 -0.305 0.000 2.842 177 T HA 0.325 4.676 4.350 0.001 0.000 0.308 177 T C -0.188 174.430 174.700 -0.138 0.000 1.041 177 T CA -0.409 61.624 62.100 -0.111 0.000 0.964 177 T CB 0.998 69.911 68.868 0.074 0.000 0.972 177 T HN 0.469 nan 8.240 nan 0.000 0.460 178 T N 3.427 117.890 114.554 -0.152 0.000 2.749 178 T HA 0.555 4.905 4.350 0.001 0.000 0.287 178 T C -0.064 174.595 174.700 -0.068 0.000 0.970 178 T CA -0.544 61.479 62.100 -0.129 0.000 0.980 178 T CB 0.924 69.707 68.868 -0.142 0.000 0.924 178 T HN 0.311 nan 8.240 nan 0.000 0.456 179 V N 2.116 121.991 119.914 -0.065 0.000 2.540 179 V HA 0.791 4.912 4.120 0.001 0.000 0.302 179 V C 0.976 177.023 176.094 -0.078 0.000 1.035 179 V CA -0.315 61.948 62.300 -0.063 0.000 0.873 179 V CB 1.293 33.072 31.823 -0.072 0.000 0.992 179 V HN 1.139 nan 8.190 nan 0.000 0.428 180 G N 3.724 112.486 108.800 -0.063 0.000 2.184 180 G HA2 -0.154 3.807 3.960 0.001 0.000 0.206 180 G HA3 -0.154 3.807 3.960 0.001 0.000 0.206 180 G C -0.005 174.870 174.900 -0.043 0.000 0.995 180 G CA -0.398 44.658 45.100 -0.074 0.000 0.651 180 G HN 0.578 nan 8.290 nan 0.000 0.511 181 L N 1.169 122.390 121.223 -0.003 0.000 2.525 181 L HA 0.448 4.789 4.340 0.001 0.000 0.278 181 L C 1.230 178.162 176.870 0.104 0.000 1.218 181 L CA 0.739 55.607 54.840 0.048 0.000 0.878 181 L CB 0.271 42.431 42.059 0.168 0.000 1.127 181 L HN 0.671 nan 8.230 nan 0.000 0.492 182 R N 1.912 122.458 120.500 0.077 0.000 2.752 182 R HA 0.812 5.153 4.340 0.001 0.000 0.277 182 R C -0.619 175.711 176.300 0.051 0.000 1.024 182 R CA -0.510 55.671 56.100 0.136 0.000 0.866 182 R CB 1.456 31.774 30.300 0.030 0.000 1.278 182 R HN 0.737 nan 8.270 nan 0.000 0.473 183 G N -0.465 108.423 108.800 0.146 0.000 2.381 183 G HA2 0.024 3.985 3.960 0.001 0.000 0.672 183 G HA3 0.024 3.985 3.960 0.001 0.000 0.672 183 G C -0.296 174.756 174.900 0.254 0.000 1.324 183 G CA -0.388 44.776 45.100 0.107 0.000 0.975 183 G HN 0.440 nan 8.290 nan 0.000 0.593 184 L N -0.620 120.705 121.223 0.171 0.000 2.416 184 L HA 0.316 4.657 4.340 0.001 0.000 0.216 184 L C 1.654 178.661 176.870 0.229 0.000 1.098 184 L CA 0.438 55.380 54.840 0.169 0.000 0.840 184 L CB 0.078 42.194 42.059 0.095 0.000 0.981 184 L HN 0.468 nan 8.230 nan 0.000 0.462 185 R N 0.091 120.723 120.500 0.219 0.000 2.494 185 R HA 0.496 4.837 4.340 0.001 0.000 0.305 185 R C -1.765 174.656 176.300 0.202 0.000 0.959 185 R CA -0.475 55.749 56.100 0.206 0.000 0.864 185 R CB 1.389 31.742 30.300 0.087 0.000 1.159 185 R HN -0.221 nan 8.270 nan 0.000 0.446 186 F N 1.373 121.349 119.950 0.043 0.000 2.569 186 F HA 0.187 4.715 4.527 0.001 0.000 0.312 186 F C -0.070 175.756 175.800 0.043 0.000 1.109 186 F CA -1.040 56.989 58.000 0.050 0.000 0.919 186 F CB 1.874 40.892 39.000 0.031 0.000 1.211 186 F HN 0.390 nan 8.300 nan 0.000 0.446 187 D N 5.520 126.023 120.400 0.173 0.000 2.344 187 D HA 0.139 4.780 4.640 0.001 0.000 0.253 187 D C -1.520 174.861 176.300 0.136 0.000 1.255 187 D CA -1.841 52.230 54.000 0.118 0.000 0.894 187 D CB 1.461 42.307 40.800 0.078 0.000 1.067 187 D HN 0.182 nan 8.370 nan 0.000 0.492 188 P HA -0.174 nan 4.420 nan 0.000 0.218 188 P C 1.112 178.453 177.300 0.069 0.000 1.148 188 P CA 0.695 63.844 63.100 0.082 0.000 0.822 188 P CB 0.565 32.297 31.700 0.054 0.000 0.784 189 E N 0.630 120.865 120.200 0.059 0.000 2.047 189 E HA -0.132 4.218 4.350 0.001 0.000 0.191 189 E C 2.068 178.720 176.600 0.086 0.000 0.987 189 E CA 1.465 57.894 56.400 0.049 0.000 0.799 189 E CB -0.652 29.061 29.700 0.021 0.000 0.752 189 E HN 0.103 nan 8.360 nan 0.000 0.449 190 A N 0.754 123.642 122.820 0.113 0.000 1.877 190 A HA -0.127 4.194 4.320 0.001 0.000 0.216 190 A C 2.612 180.337 177.584 0.236 0.000 1.186 190 A CA 1.678 53.842 52.037 0.211 0.000 0.620 190 A CB -0.807 18.311 19.000 0.198 0.000 0.822 190 A HN 0.185 nan 8.150 nan 0.000 0.443 191 V N -0.050 119.962 119.914 0.164 0.000 2.392 191 V HA -0.280 3.840 4.120 0.001 0.000 0.249 191 V C 3.011 179.139 176.094 0.056 0.000 1.059 191 V CA 2.014 64.384 62.300 0.116 0.000 1.051 191 V CB -1.284 30.613 31.823 0.123 0.000 0.658 191 V HN 0.630 nan 8.190 nan 0.000 0.455 192 A N 0.023 122.880 122.820 0.061 0.000 1.873 192 A HA -0.050 4.271 4.320 0.001 0.000 0.215 192 A C 2.447 180.046 177.584 0.026 0.000 1.186 192 A CA 1.889 53.944 52.037 0.029 0.000 0.616 192 A CB -0.855 18.163 19.000 0.029 0.000 0.823 192 A HN 0.565 nan 8.150 nan 0.000 0.442 193 A N -0.182 122.695 122.820 0.095 0.000 1.978 193 A HA 0.132 4.453 4.320 0.001 0.000 0.220 193 A C 2.444 180.051 177.584 0.038 0.000 1.170 193 A CA 2.152 54.281 52.037 0.154 0.000 0.636 193 A CB -0.879 18.308 19.000 0.312 0.000 0.810 193 A HN 1.000 nan 8.150 nan 0.000 0.448 194 A N -0.154 122.586 122.820 -0.132 0.000 1.872 194 A HA -0.107 4.213 4.320 0.001 0.000 0.214 194 A C 2.235 179.573 177.584 -0.411 0.000 1.187 194 A CA 1.340 53.019 52.037 -0.598 0.000 0.614 194 A CB -0.444 18.261 19.000 -0.492 0.000 0.826 194 A HN 0.533 nan 8.150 nan 0.000 0.442 195 R N -0.344 120.043 120.500 -0.188 0.000 2.096 195 R HA -0.073 4.267 4.340 0.001 0.000 0.235 195 R C 2.454 178.683 176.300 -0.118 0.000 1.127 195 R CA 1.123 57.152 56.100 -0.118 0.000 0.968 195 R CB -0.497 29.768 30.300 -0.059 0.000 0.861 195 R HN 0.512 nan 8.270 nan 0.000 0.440 196 A N 1.649 124.402 122.820 -0.112 0.000 1.883 196 A HA -0.185 4.136 4.320 0.001 0.000 0.217 196 A C 1.969 179.485 177.584 -0.115 0.000 1.186 196 A CA 1.321 53.309 52.037 -0.082 0.000 0.624 196 A CB -0.397 18.574 19.000 -0.048 0.000 0.822 196 A HN 0.249 nan 8.150 nan 0.000 0.444 197 R N -1.104 119.258 120.500 -0.229 0.000 2.339 197 R HA 0.148 4.489 4.340 0.001 0.000 0.199 197 R C 1.235 177.423 176.300 -0.186 0.000 1.018 197 R CA 0.514 56.455 56.100 -0.265 0.000 1.036 197 R CB -0.330 29.657 30.300 -0.522 0.000 0.899 197 R HN 0.779 nan 8.270 nan 0.000 0.473 198 G N 1.142 109.858 108.800 -0.139 0.000 2.136 198 G HA2 -0.252 3.709 3.960 0.001 0.000 0.242 198 G HA3 -0.252 3.709 3.960 0.001 0.000 0.242 198 G C -0.289 174.713 174.900 0.169 0.000 0.989 198 G CA -0.127 44.993 45.100 0.033 0.000 0.682 198 G HN 0.360 nan 8.290 nan 0.000 0.522 199 H N 0.600 119.586 119.070 -0.140 0.000 2.771 199 H HA 0.441 4.998 4.556 0.001 0.000 0.364 199 H C 0.782 176.009 175.328 -0.167 0.000 1.133 199 H CA 0.694 56.516 56.048 -0.377 0.000 1.423 199 H CB 0.538 29.992 29.762 -0.512 0.000 1.425 199 H HN 0.121 nan 8.280 nan 0.000 0.606 200 T N 3.996 118.536 114.554 -0.022 0.000 2.744 200 T HA 0.403 4.753 4.350 0.001 0.000 0.291 200 T C 0.872 175.559 174.700 -0.023 0.000 0.957 200 T CA -0.497 61.647 62.100 0.072 0.000 1.002 200 T CB 0.188 69.171 68.868 0.191 0.000 0.919 200 T HN 0.308 nan 8.240 nan 0.000 0.468 201 I N 4.562 125.125 120.570 -0.012 0.000 2.330 201 I HA 0.418 4.588 4.170 0.001 0.000 0.289 201 I C -0.291 175.822 176.117 -0.007 0.000 1.001 201 I CA -0.579 60.711 61.300 -0.017 0.000 1.193 201 I CB 1.063 39.060 38.000 -0.006 0.000 1.345 201 I HN 0.482 nan 8.210 nan 0.000 0.461 202 I N 8.637 129.202 120.570 -0.009 0.000 2.437 202 I HA 0.326 4.497 4.170 0.001 0.000 0.279 202 I C -2.401 173.714 176.117 -0.005 0.000 1.028 202 I CA -1.951 59.343 61.300 -0.010 0.000 1.142 202 I CB 1.351 39.341 38.000 -0.016 0.000 1.266 202 I HN 0.206 nan 8.210 nan 0.000 0.461 203 P HA 0.093 nan 4.420 nan 0.000 0.269 203 P C 0.709 178.007 177.300 -0.004 0.000 1.215 203 P CA -0.409 62.699 63.100 0.013 0.000 0.780 203 P CB 0.678 32.374 31.700 -0.008 0.000 0.898 204 M N 2.032 121.632 119.600 -0.000 0.000 2.202 204 M HA -0.182 4.299 4.480 0.001 0.000 0.262 204 M C 1.050 177.343 176.300 -0.011 0.000 1.063 204 M CA 1.861 57.152 55.300 -0.015 0.000 1.097 204 M CB -1.159 31.433 32.600 -0.013 0.000 1.382 204 M HN 0.239 nan 8.290 nan 0.000 0.413 205 D N 0.211 120.607 120.400 -0.007 0.000 2.182 205 D HA -0.171 4.470 4.640 0.001 0.000 0.201 205 D C 1.359 177.652 176.300 -0.013 0.000 0.986 205 D CA 1.628 55.622 54.000 -0.009 0.000 0.847 205 D CB -0.337 40.454 40.800 -0.014 0.000 0.942 205 D HN 0.495 nan 8.370 nan 0.000 0.467 206 D N -0.400 119.990 120.400 -0.016 0.000 2.183 206 D HA -0.072 4.569 4.640 0.001 0.000 0.203 206 D C 2.203 178.493 176.300 -0.016 0.000 0.969 206 D CA 0.208 54.198 54.000 -0.016 0.000 0.842 206 D CB 0.137 40.927 40.800 -0.018 0.000 0.957 206 D HN 0.018 nan 8.370 nan 0.000 0.484 207 V N 0.376 120.278 119.914 -0.020 0.000 2.358 207 V HA -0.208 3.912 4.120 0.001 0.000 0.246 207 V C 2.321 178.406 176.094 -0.014 0.000 1.047 207 V CA 1.791 64.078 62.300 -0.022 0.000 1.035 207 V CB -0.611 31.192 31.823 -0.033 0.000 0.658 207 V HN 0.259 nan 8.190 nan 0.000 0.452 208 T N 0.403 114.951 114.554 -0.010 0.000 2.737 208 T HA -0.136 4.215 4.350 0.001 0.000 0.265 208 T C 2.081 176.779 174.700 -0.004 0.000 1.038 208 T CA 1.630 63.728 62.100 -0.003 0.000 1.144 208 T CB -0.426 68.442 68.868 -0.000 0.000 0.866 208 T HN 0.552 nan 8.240 nan 0.000 0.434 209 A N 0.913 123.729 122.820 -0.006 0.000 1.877 209 A HA -0.008 4.313 4.320 0.001 0.000 0.216 209 A C 1.171 178.751 177.584 -0.006 0.000 1.186 209 A CA 1.615 53.648 52.037 -0.006 0.000 0.620 209 A CB -0.170 18.825 19.000 -0.009 0.000 0.822 209 A HN 0.509 nan 8.150 nan 0.000 0.443 210 D N -1.869 118.526 120.400 -0.008 0.000 2.362 210 D HA 0.164 4.805 4.640 0.001 0.000 0.232 210 D C 0.449 176.743 176.300 -0.011 0.000 1.329 210 D CA -0.496 53.499 54.000 -0.008 0.000 0.944 210 D CB 0.093 40.888 40.800 -0.008 0.000 1.471 210 D HN -0.003 nan 8.370 nan 0.000 0.533 211 L N 2.945 124.162 121.223 -0.010 0.000 2.042 211 L HA -0.067 4.274 4.340 0.001 0.000 0.210 211 L C 1.796 178.657 176.870 -0.014 0.000 1.076 211 L CA 2.496 57.327 54.840 -0.014 0.000 0.749 211 L CB -0.965 41.087 42.059 -0.012 0.000 0.893 211 L HN 0.506 nan 8.230 nan 0.000 0.432 212 A N -0.126 122.688 122.820 -0.010 0.000 1.978 212 A HA -0.155 4.166 4.320 0.001 0.000 0.220 212 A C 2.344 179.921 177.584 -0.012 0.000 1.170 212 A CA 1.655 53.686 52.037 -0.010 0.000 0.636 212 A CB -1.229 17.767 19.000 -0.007 0.000 0.810 212 A HN 0.550 nan 8.150 nan 0.000 0.448 213 G N -0.771 108.022 108.800 -0.011 0.000 2.408 213 G HA2 -0.048 3.913 3.960 0.001 0.000 0.217 213 G HA3 -0.048 3.913 3.960 0.001 0.000 0.217 213 G C 1.473 176.365 174.900 -0.013 0.000 1.150 213 G CA 1.117 46.210 45.100 -0.012 0.000 0.776 213 G HN 0.322 nan 8.290 nan 0.000 0.542 214 V N 1.145 121.050 119.914 -0.015 0.000 2.343 214 V HA -0.115 4.006 4.120 0.001 0.000 0.247 214 V C 2.885 178.968 176.094 -0.017 0.000 1.051 214 V CA 1.329 63.619 62.300 -0.017 0.000 1.036 214 V CB -0.439 31.370 31.823 -0.023 0.000 0.654 214 V HN 0.340 nan 8.190 nan 0.000 0.451 215 L N 0.308 121.519 121.223 -0.019 0.000 2.131 215 L HA -0.122 4.219 4.340 0.001 0.000 0.210 215 L C 2.610 179.468 176.870 -0.019 0.000 1.092 215 L CA 1.422 56.249 54.840 -0.021 0.000 0.759 215 L CB -0.789 41.257 42.059 -0.022 0.000 0.903 215 L HN 0.371 nan 8.230 nan 0.000 0.435 216 A N -0.663 122.147 122.820 -0.018 0.000 2.172 216 A HA -0.151 4.170 4.320 0.001 0.000 0.216 216 A C 2.062 179.633 177.584 -0.022 0.000 1.154 216 A CA 0.967 52.993 52.037 -0.019 0.000 0.701 216 A CB -0.249 18.741 19.000 -0.016 0.000 0.789 216 A HN 0.510 nan 8.150 nan 0.000 0.465 217 Q N -0.613 119.177 119.800 -0.017 0.000 2.360 217 Q HA 0.274 4.615 4.340 0.001 0.000 0.202 217 Q C -0.194 175.800 176.000 -0.011 0.000 0.915 217 Q CA -0.233 55.563 55.803 -0.012 0.000 0.943 217 Q CB 0.143 28.881 28.738 -0.000 0.000 1.064 217 Q HN 0.579 nan 8.270 nan 0.000 0.511 218 L N 2.775 123.989 121.223 -0.015 0.000 2.436 218 L HA 0.219 4.560 4.340 0.001 0.000 0.265 218 L C -1.765 175.075 176.870 -0.051 0.000 1.168 218 L CA -1.847 52.986 54.840 -0.011 0.000 0.815 218 L CB -0.097 41.961 42.059 -0.001 0.000 1.109 218 L HN -0.020 nan 8.230 nan 0.000 0.462 219 P HA 0.177 nan 4.420 nan 0.000 0.272 219 P C -1.200 176.013 177.300 -0.146 0.000 1.240 219 P CA -0.301 62.688 63.100 -0.186 0.000 0.791 219 P CB 0.708 32.215 31.700 -0.323 0.000 0.978 220 R N -0.381 120.019 120.500 -0.167 0.000 2.538 220 R HA 0.495 4.836 4.340 0.001 0.000 0.292 220 R C 0.305 176.538 176.300 -0.111 0.000 1.008 220 R CA -0.238 55.795 56.100 -0.111 0.000 0.896 220 R CB 1.557 31.809 30.300 -0.080 0.000 1.187 220 R HN 0.814 nan 8.270 nan 0.000 0.440 221 G N 2.108 110.858 108.800 -0.084 0.000 2.249 221 G HA2 -0.256 3.704 3.960 0.001 0.000 0.273 221 G HA3 -0.256 3.704 3.960 0.001 0.000 0.273 221 G C -0.117 174.742 174.900 -0.068 0.000 1.036 221 G CA 0.141 45.203 45.100 -0.062 0.000 0.824 221 G HN 0.384 nan 8.290 nan 0.000 0.504 222 Q N -0.470 119.268 119.800 -0.103 0.000 2.359 222 Q HA 0.380 4.721 4.340 0.001 0.000 0.275 222 Q C -0.072 175.913 176.000 -0.025 0.000 1.082 222 Q CA -1.010 54.746 55.803 -0.079 0.000 0.849 222 Q CB 0.828 29.390 28.738 -0.293 0.000 1.377 222 Q HN 0.259 nan 8.270 nan 0.000 0.452 223 N N 0.693 119.429 118.700 0.060 0.000 2.401 223 N HA 0.240 4.981 4.740 0.001 0.000 0.255 223 N C -0.874 174.665 175.510 0.049 0.000 1.110 223 N CA 0.068 53.148 53.050 0.049 0.000 0.949 223 N CB 0.953 39.493 38.487 0.089 0.000 1.110 223 N HN 0.177 nan 8.380 nan 0.000 0.490 224 V N 3.157 123.034 119.914 -0.061 0.000 2.555 224 V HA 0.306 4.427 4.120 0.001 0.000 0.302 224 V C -0.706 175.251 176.094 -0.228 0.000 1.038 224 V CA -0.920 61.301 62.300 -0.131 0.000 0.887 224 V CB 1.609 33.268 31.823 -0.274 0.000 0.991 224 V HN 0.494 nan 8.190 nan 0.000 0.434 225 Y N 4.244 124.379 120.300 -0.276 0.000 2.335 225 Y HA 0.627 5.177 4.550 0.001 0.000 0.338 225 Y C -0.791 175.039 175.900 -0.115 0.000 0.977 225 Y CA -0.910 57.030 58.100 -0.268 0.000 1.114 225 Y CB 1.303 39.583 38.460 -0.300 0.000 1.182 225 Y HN 0.553 nan 8.280 nan 0.000 0.463 226 F N 4.333 124.090 119.950 -0.323 0.000 2.411 226 F HA 0.342 4.870 4.527 0.001 0.000 0.350 226 F C 0.398 176.082 175.800 -0.193 0.000 1.114 226 F CA -0.629 57.267 58.000 -0.173 0.000 1.135 226 F CB 1.437 40.353 39.000 -0.140 0.000 1.120 226 F HN 0.418 nan 8.300 nan 0.000 0.495 227 S N 3.970 119.850 115.700 0.300 0.000 2.640 227 S HA 0.553 5.024 4.470 0.001 0.000 0.320 227 S C -1.002 173.741 174.600 0.238 0.000 1.097 227 S CA -0.578 57.838 58.200 0.361 0.000 1.092 227 S CB 0.799 64.441 63.200 0.737 0.000 0.988 227 S HN 0.351 nan 8.310 nan 0.000 0.470 228 V N 5.449 125.448 119.914 0.141 0.000 2.313 228 V HA 0.373 4.494 4.120 0.001 0.000 0.278 228 V C -0.112 176.023 176.094 0.069 0.000 1.017 228 V CA -0.878 61.478 62.300 0.093 0.000 0.823 228 V CB 1.329 33.209 31.823 0.095 0.000 1.010 228 V HN 0.822 nan 8.190 nan 0.000 0.443 229 D N 3.778 124.215 120.400 0.061 0.000 2.280 229 D HA 0.150 4.791 4.640 0.001 0.000 0.243 229 D C 1.190 177.572 176.300 0.136 0.000 1.129 229 D CA -0.268 53.748 54.000 0.026 0.000 0.848 229 D CB 2.236 43.108 40.800 0.120 0.000 1.107 229 D HN 0.395 nan 8.370 nan 0.000 0.471 230 V N 2.126 122.147 119.914 0.179 0.000 2.688 230 V HA -0.214 3.906 4.120 0.001 0.000 0.256 230 V C 1.368 177.649 176.094 0.312 0.000 1.084 230 V CA 1.960 64.449 62.300 0.315 0.000 1.103 230 V CB -0.724 31.224 31.823 0.209 0.000 0.688 230 V HN 0.560 nan 8.190 nan 0.000 0.480 231 D N 1.233 121.757 120.400 0.207 0.000 2.378 231 D HA 0.055 4.696 4.640 0.001 0.000 0.227 231 D C 1.920 178.303 176.300 0.138 0.000 1.012 231 D CA 1.029 55.145 54.000 0.194 0.000 0.905 231 D CB -0.522 40.405 40.800 0.211 0.000 0.895 231 D HN 0.476 nan 8.370 nan 0.000 0.532 232 G N -0.871 107.965 108.800 0.060 0.000 2.448 232 G HA2 -0.004 3.956 3.960 0.001 0.000 0.218 232 G HA3 -0.004 3.956 3.960 0.001 0.000 0.218 232 G C 0.323 175.095 174.900 -0.214 0.000 1.135 232 G CA -0.160 44.867 45.100 -0.121 0.000 0.784 232 G HN 0.212 nan 8.290 nan 0.000 0.543 233 F N 0.610 120.585 119.950 0.040 0.000 2.378 233 F HA 0.264 4.791 4.527 0.001 0.000 0.319 233 F C 0.834 176.663 175.800 0.048 0.000 1.155 233 F CA -1.066 56.957 58.000 0.038 0.000 1.157 233 F CB 0.665 39.694 39.000 0.048 0.000 1.252 233 F HN -0.128 nan 8.300 nan 0.000 0.550 234 D N 2.191 122.741 120.400 0.250 0.000 2.424 234 D HA 0.038 4.679 4.640 0.001 0.000 0.244 234 D C -1.766 174.626 176.300 0.153 0.000 1.134 234 D CA -1.213 52.880 54.000 0.156 0.000 0.881 234 D CB 1.560 42.436 40.800 0.126 0.000 1.191 234 D HN 0.163 nan 8.370 nan 0.000 0.445 235 P HA -0.110 nan 4.420 nan 0.000 0.219 235 P C 0.785 178.134 177.300 0.083 0.000 1.146 235 P CA 1.112 64.274 63.100 0.104 0.000 0.808 235 P CB 0.186 31.942 31.700 0.093 0.000 0.779 236 A N -0.948 121.918 122.820 0.077 0.000 1.969 236 A HA -0.102 4.218 4.320 0.001 0.000 0.218 236 A C 2.202 179.819 177.584 0.055 0.000 1.169 236 A CA 1.566 53.639 52.037 0.059 0.000 0.635 236 A CB -1.389 17.643 19.000 0.054 0.000 0.810 236 A HN 0.058 nan 8.150 nan 0.000 0.445 237 V N -0.225 119.734 119.914 0.075 0.000 2.374 237 V HA 0.057 4.178 4.120 0.001 0.000 0.241 237 V C 0.646 176.763 176.094 0.039 0.000 1.034 237 V CA 0.878 63.213 62.300 0.060 0.000 1.037 237 V CB -0.211 31.672 31.823 0.099 0.000 0.682 237 V HN 0.418 nan 8.190 nan 0.000 0.463 238 I N 2.428 123.042 120.570 0.073 0.000 2.621 238 I HA 0.266 4.436 4.170 0.001 0.000 0.276 238 I C -1.850 174.316 176.117 0.082 0.000 1.118 238 I CA -1.988 59.349 61.300 0.061 0.000 1.159 238 I CB 0.919 38.965 38.000 0.075 0.000 1.357 238 I HN 0.199 nan 8.210 nan 0.000 0.513 239 P HA 0.003 nan 4.420 nan 0.000 0.231 239 P C 0.935 178.267 177.300 0.054 0.000 1.168 239 P CA 0.519 63.654 63.100 0.059 0.000 0.779 239 P CB 0.583 32.308 31.700 0.043 0.000 0.844 240 G N 0.035 108.864 108.800 0.048 0.000 2.916 240 G HA2 0.273 4.234 3.960 0.001 0.000 0.280 240 G HA3 0.273 4.234 3.960 0.001 0.000 0.280 240 G C -0.488 174.448 174.900 0.059 0.000 0.758 240 G CA 0.268 45.394 45.100 0.044 0.000 1.993 240 G HN 0.209 nan 8.290 nan 0.000 0.564 241 T N -0.173 114.417 114.554 0.060 0.000 2.942 241 T HA 0.345 4.696 4.350 0.001 0.000 0.327 241 T C 1.341 176.077 174.700 0.059 0.000 1.360 241 T CA 0.226 62.371 62.100 0.075 0.000 1.055 241 T CB 1.542 70.477 68.868 0.112 0.000 1.261 241 T HN 0.199 nan 8.240 nan 0.000 0.485 242 S N 2.134 117.867 115.700 0.054 0.000 2.359 242 S HA -0.040 4.430 4.470 0.001 0.000 0.223 242 S C 0.764 175.453 174.600 0.148 0.000 1.039 242 S CA 1.774 59.993 58.200 0.031 0.000 1.042 242 S CB -0.175 63.062 63.200 0.063 0.000 0.915 242 S HN 0.663 nan 8.310 nan 0.000 0.439 243 S N 3.035 118.858 115.700 0.204 0.000 2.399 243 S HA 0.435 4.906 4.470 0.001 0.000 0.215 243 S C -2.643 172.092 174.600 0.225 0.000 1.456 243 S CA -1.078 57.284 58.200 0.269 0.000 1.199 243 S CB 1.765 65.084 63.200 0.198 0.000 1.063 243 S HN 0.514 nan 8.310 nan 0.000 0.476 244 P HA 0.418 nan 4.420 nan 0.000 0.274 244 P C -0.613 176.785 177.300 0.163 0.000 1.231 244 P CA -0.254 62.949 63.100 0.170 0.000 0.790 244 P CB 0.798 32.580 31.700 0.136 0.000 0.951 245 E N 2.312 122.592 120.200 0.133 0.000 2.246 245 E HA 0.401 4.752 4.350 0.001 0.000 0.266 245 E C -2.439 174.202 176.600 0.069 0.000 0.880 245 E CA -2.766 53.688 56.400 0.090 0.000 0.762 245 E CB 1.407 31.127 29.700 0.034 0.000 1.180 245 E HN 0.301 nan 8.360 nan 0.000 0.416 246 P HA 0.061 nan 4.420 nan 0.000 0.271 246 P C -0.834 176.493 177.300 0.045 0.000 1.233 246 P CA 0.076 63.209 63.100 0.055 0.000 0.789 246 P CB 0.395 32.125 31.700 0.050 0.000 0.951 247 D N -0.926 119.501 120.400 0.045 0.000 2.927 247 D HA -0.126 4.514 4.640 0.001 0.000 0.236 247 D C 0.726 177.044 176.300 0.031 0.000 1.163 247 D CA 1.272 55.294 54.000 0.037 0.000 0.801 247 D CB -1.459 39.359 40.800 0.029 0.000 0.975 247 D HN 0.643 nan 8.370 nan 0.000 0.413 248 G N -0.432 108.394 108.800 0.042 0.000 2.971 248 G HA2 0.678 4.639 3.960 0.001 0.000 0.235 248 G HA3 0.678 4.639 3.960 0.001 0.000 0.235 248 G C 0.240 175.156 174.900 0.025 0.000 1.351 248 G CA -0.936 44.178 45.100 0.023 0.000 1.039 248 G HN 0.221 nan 8.290 nan 0.000 0.563 249 L N 1.083 122.294 121.223 -0.019 0.000 2.426 249 L HA 0.297 4.638 4.340 0.001 0.000 0.271 249 L C 1.369 178.344 176.870 0.175 0.000 1.169 249 L CA -0.559 54.272 54.840 -0.015 0.000 0.836 249 L CB 1.004 42.913 42.059 -0.249 0.000 1.112 249 L HN 0.694 nan 8.230 nan 0.000 0.465 250 T N -1.554 113.102 114.554 0.170 0.000 2.816 250 T HA 0.056 4.407 4.350 0.001 0.000 0.282 250 T C 0.877 175.794 174.700 0.363 0.000 0.993 250 T CA -0.310 61.928 62.100 0.231 0.000 0.994 250 T CB 0.640 69.598 68.868 0.150 0.000 1.025 250 T HN 0.531 nan 8.240 nan 0.000 0.529 251 Y N 1.358 121.769 120.300 0.185 0.000 2.165 251 Y HA -0.049 4.502 4.550 0.001 0.000 0.286 251 Y C 2.673 178.667 175.900 0.157 0.000 1.155 251 Y CA 2.060 60.230 58.100 0.117 0.000 1.164 251 Y CB -0.944 37.476 38.460 -0.067 0.000 0.978 251 Y HN 0.807 nan 8.280 nan 0.000 0.513 252 A N 0.206 123.186 122.820 0.266 0.000 1.902 252 A HA -0.261 4.060 4.320 0.001 0.000 0.217 252 A C 2.099 179.712 177.584 0.049 0.000 1.181 252 A CA 2.008 54.135 52.037 0.150 0.000 0.623 252 A CB -0.752 18.332 19.000 0.139 0.000 0.818 252 A HN 0.688 nan 8.150 nan 0.000 0.443 253 Q N -0.877 118.959 119.800 0.059 0.000 2.050 253 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 253 Q C 2.292 178.264 176.000 -0.047 0.000 0.980 253 Q CA 1.238 57.044 55.803 0.005 0.000 0.840 253 Q CB -0.501 28.239 28.738 0.004 0.000 0.898 253 Q HN 0.672 nan 8.270 nan 0.000 0.424 254 G N 0.878 109.658 108.800 -0.033 0.000 2.440 254 G HA2 -0.300 3.660 3.960 0.001 0.000 0.218 254 G HA3 -0.300 3.660 3.960 0.001 0.000 0.218 254 G C 1.378 176.201 174.900 -0.129 0.000 1.154 254 G CA 1.069 46.091 45.100 -0.130 0.000 0.767 254 G HN 0.184 nan 8.290 nan 0.000 0.552 255 M N 0.512 120.014 119.600 -0.163 0.000 2.159 255 M HA 0.129 4.610 4.480 0.001 0.000 0.263 255 M C 2.328 178.552 176.300 -0.125 0.000 1.063 255 M CA 1.348 56.522 55.300 -0.210 0.000 1.110 255 M CB -0.274 32.151 32.600 -0.292 0.000 1.374 255 M HN 0.143 nan 8.290 nan 0.000 0.411 256 K N -0.439 119.911 120.400 -0.082 0.000 2.097 256 K HA -0.093 4.228 4.320 0.001 0.000 0.206 256 K C 1.878 178.432 176.600 -0.077 0.000 1.049 256 K CA 1.559 57.812 56.287 -0.056 0.000 0.933 256 K CB -0.306 32.175 32.500 -0.031 0.000 0.717 256 K HN 0.382 nan 8.250 nan 0.000 0.442 257 I N 1.045 121.554 120.570 -0.101 0.000 2.163 257 I HA -0.298 3.873 4.170 0.001 0.000 0.240 257 I C 2.173 178.199 176.117 -0.152 0.000 1.081 257 I CA 1.221 62.455 61.300 -0.110 0.000 1.353 257 I CB -0.285 37.639 38.000 -0.126 0.000 1.054 257 I HN 0.104 nan 8.210 nan 0.000 0.407 258 L N 0.587 121.658 121.223 -0.253 0.000 2.042 258 L HA -0.225 4.116 4.340 0.001 0.000 0.210 258 L C 2.875 179.610 176.870 -0.224 0.000 1.076 258 L CA 1.437 56.008 54.840 -0.448 0.000 0.749 258 L CB -0.807 40.937 42.059 -0.526 0.000 0.893 258 L HN 0.259 nan 8.230 nan 0.000 0.432 259 A N 0.059 122.801 122.820 -0.130 0.000 1.902 259 A HA -0.191 4.130 4.320 0.001 0.000 0.217 259 A C 2.553 180.097 177.584 -0.066 0.000 1.181 259 A CA 1.823 53.824 52.037 -0.062 0.000 0.623 259 A CB -0.769 18.208 19.000 -0.038 0.000 0.818 259 A HN 0.408 nan 8.150 nan 0.000 0.443 260 A N -0.194 122.590 122.820 -0.060 0.000 1.908 260 A HA 0.125 4.446 4.320 0.001 0.000 0.218 260 A C 2.493 180.057 177.584 -0.033 0.000 1.181 260 A CA 2.235 54.238 52.037 -0.055 0.000 0.627 260 A CB -0.991 17.985 19.000 -0.040 0.000 0.818 260 A HN 1.099 nan 8.150 nan 0.000 0.445 261 A N -0.506 122.338 122.820 0.040 0.000 1.968 261 A HA 0.275 4.596 4.320 0.001 0.000 0.217 261 A C 2.376 180.050 177.584 0.150 0.000 1.169 261 A CA 1.712 53.830 52.037 0.136 0.000 0.638 261 A CB -0.752 18.450 19.000 0.337 0.000 0.812 261 A HN 1.032 nan 8.150 nan 0.000 0.446 262 A N -0.462 122.471 122.820 0.188 0.000 2.067 262 A HA 0.353 4.673 4.320 0.001 0.000 0.217 262 A C 2.269 179.796 177.584 -0.094 0.000 1.156 262 A CA 1.408 53.517 52.037 0.121 0.000 0.683 262 A CB -0.588 18.530 19.000 0.198 0.000 0.808 262 A HN 0.892 nan 8.150 nan 0.000 0.455 263 A N 0.861 123.516 122.820 -0.276 0.000 2.016 263 A HA -0.039 4.282 4.320 0.001 0.000 0.217 263 A C 1.144 178.595 177.584 -0.222 0.000 1.162 263 A CA 1.411 53.068 52.037 -0.634 0.000 0.662 263 A CB -0.291 18.294 19.000 -0.692 0.000 0.812 263 A HN 0.694 nan 8.150 nan 0.000 0.450 264 N N -0.945 117.688 118.700 -0.111 0.000 2.466 264 N HA 0.167 4.907 4.740 0.001 0.000 0.272 264 N C -1.078 174.401 175.510 -0.052 0.000 1.455 264 N CA -0.501 52.518 53.050 -0.053 0.000 0.875 264 N CB -0.185 38.274 38.487 -0.047 0.000 1.372 264 N HN 0.190 nan 8.380 nan 0.000 0.492 265 N N -0.807 117.859 118.700 -0.056 0.000 2.525 265 N HA 0.323 5.063 4.740 0.001 0.000 0.270 265 N C -1.309 174.153 175.510 -0.079 0.000 1.321 265 N CA -0.293 52.713 53.050 -0.074 0.000 0.797 265 N CB 1.871 40.299 38.487 -0.098 0.000 1.529 265 N HN -0.070 nan 8.380 nan 0.000 0.491 266 T N 0.865 115.371 114.554 -0.080 0.000 2.747 266 T HA 0.262 4.613 4.350 0.001 0.000 0.301 266 T C 0.235 174.864 174.700 -0.118 0.000 0.952 266 T CA -0.369 61.684 62.100 -0.078 0.000 0.983 266 T CB 0.190 69.034 68.868 -0.040 0.000 0.930 266 T HN 0.110 nan 8.240 nan 0.000 0.494 267 V N 5.507 125.323 119.914 -0.162 0.000 2.427 267 V HA 0.090 4.211 4.120 0.001 0.000 0.268 267 V C 1.477 177.501 176.094 -0.117 0.000 1.046 267 V CA -0.180 61.974 62.300 -0.243 0.000 0.970 267 V CB 0.814 32.478 31.823 -0.265 0.000 1.001 267 V HN 0.852 nan 8.190 nan 0.000 0.476 268 V N 2.126 122.010 119.914 -0.050 0.000 3.650 268 V HA 0.723 4.843 4.120 0.001 0.000 0.271 268 V C 0.760 177.021 176.094 0.277 0.000 1.281 268 V CA 0.929 63.324 62.300 0.158 0.000 1.120 268 V CB -0.262 31.749 31.823 0.312 0.000 0.856 268 V HN 1.043 nan 8.190 nan 0.000 0.443 269 G N -0.492 108.332 108.800 0.040 0.000 2.313 269 G HA2 0.511 4.471 3.960 0.001 0.000 0.296 269 G HA3 0.511 4.471 3.960 0.001 0.000 0.296 269 G C -2.049 172.658 174.900 -0.322 0.000 1.356 269 G CA -0.131 44.972 45.100 0.006 0.000 0.833 269 G HN 0.786 nan 8.290 nan 0.000 0.552 270 L N 0.330 121.360 121.223 -0.322 0.000 2.591 270 L HA 0.662 5.003 4.340 0.001 0.000 0.257 270 L C -1.932 174.873 176.870 -0.108 0.000 0.935 270 L CA -0.822 53.845 54.840 -0.288 0.000 0.873 270 L CB 2.359 44.434 42.059 0.027 0.000 1.397 270 L HN 0.959 nan 8.230 nan 0.000 0.414 271 D N 4.035 124.418 120.400 -0.028 0.000 2.433 271 D HA 0.494 5.135 4.640 0.001 0.000 0.236 271 D C -1.408 174.958 176.300 0.109 0.000 1.026 271 D CA -0.546 53.561 54.000 0.178 0.000 0.884 271 D CB 2.325 43.330 40.800 0.342 0.000 1.384 271 D HN 0.422 nan 8.370 nan 0.000 0.477 272 L N 2.588 123.869 121.223 0.097 0.000 2.377 272 L HA 0.577 4.918 4.340 0.001 0.000 0.270 272 L C -1.031 175.875 176.870 0.059 0.000 0.991 272 L CA -0.741 54.143 54.840 0.074 0.000 0.851 272 L CB 0.661 42.764 42.059 0.073 0.000 1.218 272 L HN 0.644 nan 8.230 nan 0.000 0.420 273 V N 2.140 122.058 119.914 0.007 0.000 3.113 273 V HA 0.733 4.854 4.120 0.001 0.000 0.316 273 V C 0.281 176.373 176.094 -0.004 0.000 1.125 273 V CA -0.563 61.724 62.300 -0.023 0.000 1.026 273 V CB 1.947 33.681 31.823 -0.148 0.000 1.080 273 V HN 0.739 nan 8.190 nan 0.000 0.444 274 E N -0.588 119.631 120.200 0.032 0.000 3.628 274 E HA -0.189 4.162 4.350 0.001 0.000 0.309 274 E C -0.160 176.487 176.600 0.079 0.000 0.839 274 E CA 0.913 57.352 56.400 0.065 0.000 1.123 274 E CB -1.054 28.690 29.700 0.073 0.000 1.568 274 E HN 0.760 nan 8.360 nan 0.000 0.440 275 L N 0.598 121.868 121.223 0.080 0.000 2.416 275 L HA 0.311 4.651 4.340 0.001 0.000 0.272 275 L C 0.284 177.203 176.870 0.081 0.000 1.161 275 L CA 0.513 55.403 54.840 0.083 0.000 0.845 275 L CB 0.564 42.674 42.059 0.086 0.000 1.119 275 L HN 0.145 nan 8.230 nan 0.000 0.464 276 A N 6.509 129.373 122.820 0.072 0.000 2.763 276 A HA 0.488 4.809 4.320 0.001 0.000 0.325 276 A C -2.043 175.577 177.584 0.059 0.000 1.209 276 A CA -1.192 50.887 52.037 0.069 0.000 0.764 276 A CB 0.691 19.716 19.000 0.043 0.000 1.120 276 A HN 0.590 nan 8.150 nan 0.000 0.463 277 P HA -0.200 nan 4.420 nan 0.000 0.216 277 P C 1.357 178.665 177.300 0.015 0.000 1.150 277 P CA 1.551 64.677 63.100 0.044 0.000 0.843 277 P CB 0.084 31.818 31.700 0.056 0.000 0.787 278 N N -0.042 118.669 118.700 0.017 0.000 2.453 278 N HA -0.118 4.623 4.740 0.001 0.000 0.183 278 N C 1.249 176.750 175.510 -0.015 0.000 1.041 278 N CA 1.040 54.081 53.050 -0.015 0.000 0.900 278 N CB -1.089 37.395 38.487 -0.005 0.000 0.961 278 N HN 0.266 nan 8.380 nan 0.000 0.443 279 L N -0.603 120.617 121.223 -0.004 0.000 2.607 279 L HA 0.208 4.548 4.340 0.001 0.000 0.228 279 L C -0.073 176.797 176.870 -0.001 0.000 1.123 279 L CA 0.056 54.889 54.840 -0.011 0.000 0.890 279 L CB 0.042 42.091 42.059 -0.015 0.000 1.103 279 L HN -0.034 nan 8.230 nan 0.000 0.468 280 D N 0.462 120.863 120.400 0.001 0.000 2.363 280 D HA 0.172 4.812 4.640 0.001 0.000 0.258 280 D C -1.756 174.541 176.300 -0.005 0.000 1.259 280 D CA -1.742 52.260 54.000 0.003 0.000 0.921 280 D CB 1.415 42.221 40.800 0.011 0.000 1.201 280 D HN -0.146 nan 8.370 nan 0.000 0.524 281 P HA -0.083 nan 4.420 nan 0.000 0.234 281 P C 1.072 178.363 177.300 -0.014 0.000 1.167 281 P CA 0.731 63.822 63.100 -0.016 0.000 0.763 281 P CB 0.024 31.713 31.700 -0.018 0.000 0.835 282 T N -5.051 109.497 114.554 -0.010 0.000 3.067 282 T HA 0.230 4.581 4.350 0.001 0.000 0.261 282 T C 1.721 176.413 174.700 -0.012 0.000 1.110 282 T CA 0.889 62.982 62.100 -0.011 0.000 1.113 282 T CB -0.953 67.909 68.868 -0.009 0.000 0.917 282 T HN 0.204 nan 8.240 nan 0.000 0.499 283 G N 2.622 111.416 108.800 -0.009 0.000 2.184 283 G HA2 -0.419 3.541 3.960 0.001 0.000 0.264 283 G HA3 -0.419 3.541 3.960 0.001 0.000 0.264 283 G C 1.074 175.968 174.900 -0.010 0.000 0.975 283 G CA 0.730 45.825 45.100 -0.008 0.000 0.642 283 G HN 0.832 nan 8.290 nan 0.000 0.536 284 R N 0.344 120.834 120.500 -0.016 0.000 2.148 284 R HA 0.157 4.497 4.340 0.001 0.000 0.227 284 R C 2.307 178.590 176.300 -0.028 0.000 1.103 284 R CA 1.818 57.901 56.100 -0.028 0.000 0.983 284 R CB -0.575 29.706 30.300 -0.033 0.000 0.874 284 R HN 0.292 nan 8.270 nan 0.000 0.451 285 S N 1.800 117.494 115.700 -0.010 0.000 2.353 285 S HA -0.171 4.300 4.470 0.001 0.000 0.222 285 S C 1.803 176.404 174.600 0.002 0.000 1.035 285 S CA 1.737 59.935 58.200 -0.003 0.000 1.025 285 S CB -0.199 63.013 63.200 0.019 0.000 0.902 285 S HN 0.629 nan 8.310 nan 0.000 0.440 286 E N 1.498 121.708 120.200 0.017 0.000 2.152 286 E HA -0.064 4.287 4.350 0.001 0.000 0.192 286 E C 2.062 178.677 176.600 0.024 0.000 0.983 286 E CA 0.694 57.115 56.400 0.035 0.000 0.818 286 E CB -0.621 29.108 29.700 0.047 0.000 0.758 286 E HN 0.442 nan 8.360 nan 0.000 0.467 287 L N 0.079 121.300 121.223 -0.002 0.000 2.056 287 L HA -0.171 4.169 4.340 0.001 0.000 0.207 287 L C 2.568 179.414 176.870 -0.041 0.000 1.078 287 L CA 0.731 55.558 54.840 -0.021 0.000 0.749 287 L CB -0.355 41.681 42.059 -0.038 0.000 0.901 287 L HN 0.100 nan 8.230 nan 0.000 0.433 288 L N -1.220 119.965 121.223 -0.063 0.000 2.109 288 L HA -0.147 4.194 4.340 0.001 0.000 0.207 288 L C 2.449 179.329 176.870 0.017 0.000 1.086 288 L CA 1.578 56.362 54.840 -0.093 0.000 0.760 288 L CB -0.582 41.395 42.059 -0.136 0.000 0.910 288 L HN 0.218 nan 8.230 nan 0.000 0.437 289 M N -1.318 118.285 119.600 0.006 0.000 2.254 289 M HA -0.027 4.454 4.480 0.001 0.000 0.265 289 M C 2.404 178.768 176.300 0.108 0.000 1.066 289 M CA 1.430 56.751 55.300 0.036 0.000 1.123 289 M CB -1.340 31.281 32.600 0.034 0.000 1.388 289 M HN 0.276 nan 8.290 nan 0.000 0.425 290 A N 0.174 123.061 122.820 0.112 0.000 1.898 290 A HA -0.174 4.146 4.320 0.001 0.000 0.216 290 A C 2.378 180.039 177.584 0.128 0.000 1.181 290 A CA 1.690 53.828 52.037 0.168 0.000 0.620 290 A CB -0.694 18.369 19.000 0.104 0.000 0.819 290 A HN 0.467 nan 8.150 nan 0.000 0.442 291 R N -0.751 119.788 120.500 0.065 0.000 2.096 291 R HA -0.121 4.219 4.340 0.001 0.000 0.235 291 R C 2.019 178.396 176.300 0.128 0.000 1.127 291 R CA 1.599 57.720 56.100 0.036 0.000 0.968 291 R CB -0.412 29.859 30.300 -0.048 0.000 0.861 291 R HN 0.432 nan 8.270 nan 0.000 0.440 292 L N 0.595 121.943 121.223 0.208 0.000 2.042 292 L HA -0.159 4.182 4.340 0.001 0.000 0.210 292 L C 2.127 179.056 176.870 0.099 0.000 1.076 292 L CA 1.471 56.393 54.840 0.136 0.000 0.749 292 L CB -0.267 41.804 42.059 0.021 0.000 0.893 292 L HN -0.001 nan 8.230 nan 0.000 0.432 293 V N -0.732 119.277 119.914 0.158 0.000 2.295 293 V HA -0.313 3.808 4.120 0.001 0.000 0.246 293 V C 2.563 178.807 176.094 0.249 0.000 1.049 293 V CA 1.880 64.308 62.300 0.214 0.000 1.024 293 V CB -0.592 31.431 31.823 0.334 0.000 0.648 293 V HN 0.401 nan 8.190 nan 0.000 0.447 294 M N -0.385 119.352 119.600 0.229 0.000 2.117 294 M HA -0.167 4.314 4.480 0.001 0.000 0.262 294 M C 2.176 178.524 176.300 0.080 0.000 1.065 294 M CA 1.674 57.090 55.300 0.194 0.000 1.114 294 M CB -1.258 31.391 32.600 0.082 0.000 1.361 294 M HN 0.507 nan 8.290 nan 0.000 0.408 295 E N -0.323 119.874 120.200 -0.005 0.000 2.106 295 E HA -0.138 4.213 4.350 0.001 0.000 0.192 295 E C 1.686 178.324 176.600 0.063 0.000 0.984 295 E CA 1.531 57.916 56.400 -0.025 0.000 0.806 295 E CB 0.205 29.908 29.700 0.006 0.000 0.750 295 E HN 0.415 nan 8.360 nan 0.000 0.458 296 T N 1.296 115.899 114.554 0.081 0.000 2.746 296 T HA -0.121 4.230 4.350 0.001 0.000 0.267 296 T C 1.813 176.635 174.700 0.204 0.000 1.039 296 T CA 1.037 63.191 62.100 0.090 0.000 1.142 296 T CB -0.132 68.764 68.868 0.046 0.000 0.866 296 T HN 0.166 nan 8.240 nan 0.000 0.444 297 L N 0.323 121.709 121.223 0.271 0.000 2.083 297 L HA -0.106 4.235 4.340 0.001 0.000 0.209 297 L C 2.894 180.029 176.870 0.441 0.000 1.083 297 L CA 0.794 55.879 54.840 0.408 0.000 0.752 297 L CB -0.727 41.599 42.059 0.445 0.000 0.899 297 L HN 0.382 nan 8.230 nan 0.000 0.433 298 C N -0.115 119.374 119.300 0.315 0.000 2.413 298 C HA -0.142 4.319 4.460 0.001 0.000 0.276 298 C C 2.777 177.938 174.990 0.285 0.000 1.236 298 C CA 0.626 59.815 59.018 0.286 0.000 1.735 298 C CB -0.668 27.172 27.740 0.167 0.000 2.031 298 C HN 0.507 nan 8.230 nan 0.000 0.474 299 E N 0.477 120.821 120.200 0.240 0.000 2.051 299 E HA -0.138 4.212 4.350 0.001 0.000 0.192 299 E C 2.316 179.099 176.600 0.305 0.000 0.991 299 E CA 1.038 57.588 56.400 0.249 0.000 0.799 299 E CB -0.750 29.038 29.700 0.147 0.000 0.748 299 E HN 0.498 nan 8.360 nan 0.000 0.449 300 V N 0.809 120.877 119.914 0.257 0.000 2.255 300 V HA -0.241 3.880 4.120 0.001 0.000 0.247 300 V C 2.047 178.158 176.094 0.028 0.000 1.051 300 V CA 1.761 64.140 62.300 0.131 0.000 1.018 300 V CB -0.603 31.265 31.823 0.075 0.000 0.641 300 V HN 0.138 nan 8.190 nan 0.000 0.445 301 F N -0.147 119.894 119.950 0.152 0.000 2.802 301 F HA 0.014 4.542 4.527 0.001 0.000 0.300 301 F C 1.779 177.632 175.800 0.088 0.000 1.168 301 F CA 0.745 58.813 58.000 0.113 0.000 1.433 301 F CB -0.307 38.758 39.000 0.108 0.000 1.115 301 F HN 0.183 nan 8.300 nan 0.000 0.582 302 D N -1.668 118.862 120.400 0.216 0.000 2.350 302 D HA 0.003 4.644 4.640 0.001 0.000 0.213 302 D C 0.376 176.493 176.300 -0.305 0.000 1.031 302 D CA 0.822 54.825 54.000 0.004 0.000 0.861 302 D CB -0.044 40.764 40.800 0.014 0.000 0.926 302 D HN 0.284 nan 8.370 nan 0.000 0.520 303 H N -1.267 117.826 119.070 0.037 0.000 2.676 303 H HA 0.312 4.869 4.556 0.001 0.000 0.238 303 H C -0.597 174.714 175.328 -0.030 0.000 1.276 303 H CA -0.373 55.680 56.048 0.009 0.000 0.983 303 H CB 0.424 30.192 29.762 0.011 0.000 2.000 303 H HN -0.218 nan 8.280 nan 0.000 0.584 304 V N 1.921 121.847 119.914 0.020 0.000 2.583 304 V HA 0.091 4.212 4.120 0.001 0.000 0.287 304 V C 0.445 176.537 176.094 -0.003 0.000 1.051 304 V CA -0.636 61.645 62.300 -0.031 0.000 1.010 304 V CB 0.692 32.472 31.823 -0.072 0.000 0.988 304 V HN 0.227 nan 8.190 nan 0.000 0.478 305 L N 0.000 121.218 121.223 -0.008 0.000 2.949 305 L HA 0.000 4.341 4.340 0.001 0.000 0.249 305 L CA 0.000 54.841 54.840 0.001 0.000 0.813 305 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502