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 2q2q_1_D DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRAANG DATA SEQUENCE GDPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.646 174.700 -0.090 0.000 1.109 2 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 2 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 3 L N 1.162 122.334 121.223 -0.085 0.000 2.818 3 L HA 0.495 4.835 4.340 0.001 0.000 0.243 3 L C 0.472 177.269 176.870 -0.122 0.000 1.185 3 L CA -0.467 54.306 54.840 -0.111 0.000 0.988 3 L CB 0.118 42.132 42.059 -0.075 0.000 1.292 3 L HN 0.155 nan 8.230 nan 0.000 0.519 4 K N 0.738 121.074 120.400 -0.107 0.000 2.416 4 K HA 0.265 4.586 4.320 0.001 0.000 0.283 4 K C 1.123 177.652 176.600 -0.118 0.000 1.037 4 K CA 0.954 57.182 56.287 -0.097 0.000 0.995 4 K CB 0.626 33.082 32.500 -0.074 0.000 0.938 4 K HN 0.260 nan 8.250 nan 0.000 0.475 5 G N 2.874 111.606 108.800 -0.113 0.000 2.232 5 G HA2 -0.246 3.715 3.960 0.001 0.000 0.226 5 G HA3 -0.246 3.715 3.960 0.001 0.000 0.226 5 G C -0.208 174.612 174.900 -0.133 0.000 0.996 5 G CA -0.205 44.825 45.100 -0.117 0.000 0.626 5 G HN 0.526 nan 8.290 nan 0.000 0.509 6 K N 0.607 120.917 120.400 -0.151 0.000 2.123 6 K HA 0.646 4.966 4.320 0.001 0.000 0.248 6 K C -0.701 175.811 176.600 -0.146 0.000 0.969 6 K CA -0.328 55.879 56.287 -0.133 0.000 0.882 6 K CB 1.540 33.957 32.500 -0.139 0.000 1.080 6 K HN 0.057 nan 8.250 nan 0.000 0.441 7 T N 1.196 115.687 114.554 -0.105 0.000 2.786 7 T HA 0.447 4.797 4.350 0.001 0.000 0.283 7 T C -0.840 173.819 174.700 -0.068 0.000 0.992 7 T CA -0.675 61.327 62.100 -0.164 0.000 0.954 7 T CB 1.371 70.175 68.868 -0.107 0.000 0.934 7 T HN 0.637 nan 8.240 nan 0.000 0.440 8 A N 3.644 126.408 122.820 -0.093 0.000 2.324 8 A HA 0.823 5.144 4.320 0.001 0.000 0.330 8 A C -0.602 176.954 177.584 -0.047 0.000 1.165 8 A CA -0.742 51.273 52.037 -0.037 0.000 0.813 8 A CB 0.701 19.685 19.000 -0.027 0.000 1.197 8 A HN 0.878 nan 8.150 nan 0.000 0.484 9 L N 3.339 124.536 121.223 -0.044 0.000 2.313 9 L HA 0.709 5.050 4.340 0.001 0.000 0.283 9 L C -1.427 175.409 176.870 -0.057 0.000 1.013 9 L CA -0.638 54.150 54.840 -0.086 0.000 0.816 9 L CB 1.600 43.528 42.059 -0.218 0.000 1.236 9 L HN 0.431 nan 8.230 nan 0.000 0.419 10 V N 3.220 123.107 119.914 -0.045 0.000 2.407 10 V HA 0.351 4.472 4.120 0.001 0.000 0.291 10 V C 0.331 176.407 176.094 -0.030 0.000 1.018 10 V CA -0.571 61.717 62.300 -0.021 0.000 0.842 10 V CB 1.781 33.605 31.823 0.000 0.000 0.996 10 V HN 0.864 nan 8.190 nan 0.000 0.426 11 T N 0.872 115.410 114.554 -0.027 0.000 2.899 11 T HA 0.505 4.855 4.350 0.001 0.000 0.295 11 T C 1.044 175.726 174.700 -0.030 0.000 1.033 11 T CA 0.370 62.448 62.100 -0.037 0.000 1.084 11 T CB 1.289 70.147 68.868 -0.017 0.000 0.979 11 T HN 1.974 nan 8.240 nan 0.000 0.532 12 G N 1.739 110.506 108.800 -0.056 0.000 2.371 12 G HA2 -0.226 3.735 3.960 0.001 0.000 0.299 12 G HA3 -0.226 3.735 3.960 0.001 0.000 0.299 12 G C 0.408 175.310 174.900 0.003 0.000 1.014 12 G CA 0.219 45.292 45.100 -0.044 0.000 1.097 12 G HN 1.573 nan 8.290 nan 0.000 0.512 13 S N -1.752 113.962 115.700 0.024 0.000 2.574 13 S HA 0.336 4.806 4.470 0.001 0.000 0.242 13 S C 1.361 175.996 174.600 0.059 0.000 0.982 13 S CA 0.733 58.958 58.200 0.042 0.000 0.977 13 S CB 1.065 64.291 63.200 0.043 0.000 0.814 13 S HN 0.318 nan 8.310 nan 0.000 0.464 14 T N 2.524 117.113 114.554 0.060 0.000 3.035 14 T HA 0.222 4.572 4.350 0.001 0.000 0.259 14 T C 0.641 175.364 174.700 0.039 0.000 1.078 14 T CA 0.878 63.011 62.100 0.055 0.000 1.132 14 T CB 0.015 68.929 68.868 0.077 0.000 0.900 14 T HN 0.662 nan 8.240 nan 0.000 0.480 15 S N -1.562 114.162 115.700 0.041 0.000 2.671 15 S HA 0.726 5.196 4.470 0.001 0.000 0.277 15 S C 0.445 175.067 174.600 0.037 0.000 1.165 15 S CA -0.512 57.709 58.200 0.036 0.000 0.822 15 S CB 1.347 64.571 63.200 0.040 0.000 1.150 15 S HN 0.528 nan 8.310 nan 0.000 0.479 16 G N 0.874 109.693 108.800 0.031 0.000 2.547 16 G HA2 -0.263 3.697 3.960 0.001 0.000 0.271 16 G HA3 -0.263 3.697 3.960 0.001 0.000 0.271 16 G C 0.570 175.493 174.900 0.038 0.000 1.209 16 G CA 0.213 45.334 45.100 0.035 0.000 0.959 16 G HN 0.934 nan 8.290 nan 0.000 0.563 17 I N 1.537 122.137 120.570 0.050 0.000 2.118 17 I HA -0.149 4.021 4.170 0.001 0.000 0.241 17 I C 3.187 179.330 176.117 0.043 0.000 1.070 17 I CA 2.268 63.599 61.300 0.053 0.000 1.327 17 I CB -0.914 37.125 38.000 0.066 0.000 1.034 17 I HN 0.712 nan 8.210 nan 0.000 0.405 18 G N 1.044 109.868 108.800 0.040 0.000 2.469 18 G HA2 -0.290 3.670 3.960 0.001 0.000 0.219 18 G HA3 -0.290 3.670 3.960 0.001 0.000 0.219 18 G C 1.638 176.558 174.900 0.033 0.000 1.150 18 G CA 0.895 46.014 45.100 0.032 0.000 0.763 18 G HN 0.273 nan 8.290 nan 0.000 0.561 19 L N 1.679 122.923 121.223 0.036 0.000 2.046 19 L HA 0.166 4.506 4.340 0.001 0.000 0.208 19 L C 2.758 179.651 176.870 0.038 0.000 1.077 19 L CA 2.311 57.175 54.840 0.039 0.000 0.747 19 L CB -1.105 40.975 42.059 0.036 0.000 0.896 19 L HN 0.162 nan 8.230 nan 0.000 0.432 20 G N -0.252 108.568 108.800 0.033 0.000 2.418 20 G HA2 -0.228 3.732 3.960 0.001 0.000 0.217 20 G HA3 -0.228 3.732 3.960 0.001 0.000 0.217 20 G C 1.650 176.567 174.900 0.030 0.000 1.158 20 G CA 1.129 46.248 45.100 0.030 0.000 0.771 20 G HN 0.464 nan 8.290 nan 0.000 0.545 21 I N 1.289 121.879 120.570 0.032 0.000 2.202 21 I HA -0.140 4.030 4.170 0.001 0.000 0.242 21 I C 3.342 179.468 176.117 0.015 0.000 1.091 21 I CA 0.880 62.197 61.300 0.029 0.000 1.368 21 I CB -0.334 37.684 38.000 0.031 0.000 1.058 21 I HN 0.245 nan 8.210 nan 0.000 0.410 22 A N 0.556 123.387 122.820 0.018 0.000 1.892 22 A HA -0.328 3.992 4.320 0.001 0.000 0.218 22 A C 2.344 179.930 177.584 0.004 0.000 1.188 22 A CA 2.242 54.288 52.037 0.014 0.000 0.631 22 A CB -0.936 18.082 19.000 0.031 0.000 0.822 22 A HN 0.556 nan 8.150 nan 0.000 0.447 23 Q N 0.098 119.909 119.800 0.019 0.000 2.077 23 Q HA -0.168 4.172 4.340 0.001 0.000 0.206 23 Q C 2.066 177.980 176.000 -0.143 0.000 0.989 23 Q CA 2.595 58.400 55.803 0.003 0.000 0.853 23 Q CB -0.506 28.273 28.738 0.070 0.000 0.907 23 Q HN 0.405 nan 8.270 nan 0.000 0.418 24 V N 1.184 121.053 119.914 -0.075 0.000 2.358 24 V HA -0.241 3.880 4.120 0.001 0.000 0.246 24 V C 2.527 178.565 176.094 -0.093 0.000 1.047 24 V CA 1.162 63.413 62.300 -0.082 0.000 1.035 24 V CB -0.511 31.308 31.823 -0.007 0.000 0.658 24 V HN 0.280 nan 8.190 nan 0.000 0.452 25 L N 0.340 121.528 121.223 -0.059 0.000 2.141 25 L HA -0.059 4.282 4.340 0.001 0.000 0.209 25 L C 2.628 179.445 176.870 -0.089 0.000 1.094 25 L CA 2.142 56.948 54.840 -0.056 0.000 0.763 25 L CB -1.829 40.212 42.059 -0.030 0.000 0.908 25 L HN 0.324 nan 8.230 nan 0.000 0.437 26 A N -0.574 122.179 122.820 -0.110 0.000 1.902 26 A HA -0.208 4.112 4.320 0.001 0.000 0.217 26 A C 2.490 179.965 177.584 -0.180 0.000 1.181 26 A CA 1.356 53.334 52.037 -0.099 0.000 0.623 26 A CB -0.451 18.558 19.000 0.015 0.000 0.818 26 A HN 0.313 nan 8.150 nan 0.000 0.443 27 R N -0.693 119.549 120.500 -0.430 0.000 2.127 27 R HA -0.092 4.249 4.340 0.001 0.000 0.238 27 R C 2.055 178.271 176.300 -0.139 0.000 1.134 27 R CA 1.097 56.971 56.100 -0.376 0.000 0.975 27 R CB -0.335 29.723 30.300 -0.403 0.000 0.865 27 R HN 0.506 nan 8.270 nan 0.000 0.447 28 A N -0.550 122.203 122.820 -0.112 0.000 2.238 28 A HA 0.212 4.532 4.320 0.001 0.000 0.208 28 A C 1.298 178.846 177.584 -0.060 0.000 1.177 28 A CA 0.882 52.881 52.037 -0.064 0.000 0.804 28 A CB 0.195 19.168 19.000 -0.046 0.000 0.823 28 A HN 0.457 nan 8.150 nan 0.000 0.482 29 G N -2.408 106.354 108.800 -0.064 0.000 2.192 29 G HA2 0.173 4.134 3.960 0.001 0.000 0.193 29 G HA3 0.173 4.134 3.960 0.001 0.000 0.193 29 G C 0.337 175.187 174.900 -0.084 0.000 0.999 29 G CA 0.021 45.086 45.100 -0.059 0.000 0.659 29 G HN 1.454 nan 8.290 nan 0.000 0.503 30 A N 0.347 123.111 122.820 -0.094 0.000 2.388 30 A HA 0.636 4.957 4.320 0.001 0.000 0.257 30 A C 0.492 177.969 177.584 -0.178 0.000 1.095 30 A CA -0.248 51.712 52.037 -0.128 0.000 0.791 30 A CB 0.303 19.244 19.000 -0.099 0.000 1.029 30 A HN 0.311 nan 8.150 nan 0.000 0.489 31 N N 0.772 119.286 118.700 -0.309 0.000 2.503 31 N HA 0.345 5.085 4.740 0.001 0.000 0.267 31 N C -0.627 174.606 175.510 -0.461 0.000 1.214 31 N CA 0.103 52.842 53.050 -0.517 0.000 0.959 31 N CB 0.863 38.665 38.487 -1.141 0.000 1.142 31 N HN 0.413 nan 8.380 nan 0.000 0.455 32 I N 1.642 122.015 120.570 -0.329 0.000 2.466 32 I HA 0.236 4.406 4.170 0.001 0.000 0.289 32 I C -0.439 175.726 176.117 0.081 0.000 1.026 32 I CA -0.694 60.550 61.300 -0.093 0.000 1.078 32 I CB 1.563 39.554 38.000 -0.015 0.000 1.249 32 I HN 0.028 nan 8.210 nan 0.000 0.429 33 V N 6.575 126.536 119.914 0.078 0.000 2.350 33 V HA 0.375 4.495 4.120 0.001 0.000 0.276 33 V C 0.100 176.213 176.094 0.030 0.000 1.028 33 V CA -0.598 61.764 62.300 0.105 0.000 0.860 33 V CB 1.726 33.574 31.823 0.042 0.000 0.990 33 V HN 0.355 nan 8.190 nan 0.000 0.453 34 L N 4.556 125.822 121.223 0.072 0.000 2.375 34 L HA 0.624 4.964 4.340 0.001 0.000 0.268 34 L C -0.021 176.852 176.870 0.006 0.000 1.058 34 L CA 0.042 54.938 54.840 0.093 0.000 0.803 34 L CB 1.487 43.666 42.059 0.199 0.000 1.212 34 L HN 0.884 nan 8.230 nan 0.000 0.451 35 N N 0.070 118.784 118.700 0.023 0.000 2.598 35 N HA 0.744 5.484 4.740 0.001 0.000 0.263 35 N C -0.892 174.627 175.510 0.015 0.000 1.254 35 N CA 0.227 53.210 53.050 -0.112 0.000 0.863 35 N CB 2.084 40.493 38.487 -0.130 0.000 1.586 35 N HN 0.865 nan 8.380 nan 0.000 0.491 36 G N 0.126 108.916 108.800 -0.016 0.000 2.339 36 G HA2 0.162 4.123 3.960 0.001 0.000 0.381 36 G HA3 0.162 4.123 3.960 0.001 0.000 0.381 36 G C -1.613 173.339 174.900 0.088 0.000 1.400 36 G CA -0.975 44.063 45.100 -0.103 0.000 1.002 36 G HN 0.330 nan 8.290 nan 0.000 0.633 37 F N 0.825 120.854 119.950 0.131 0.000 2.348 37 F HA 0.797 5.324 4.527 0.000 0.000 0.308 37 F C 1.415 177.251 175.800 0.060 0.000 1.175 37 F CA 0.395 58.452 58.000 0.096 0.000 1.080 37 F CB 0.560 39.600 39.000 0.067 0.000 1.341 37 F HN 1.978 nan 8.300 nan 0.000 0.518 38 G N 0.436 109.394 108.800 0.264 0.000 2.795 38 G HA2 -0.169 3.791 3.960 0.001 0.000 0.664 38 G HA3 -0.169 3.791 3.960 0.001 0.000 0.664 38 G C -0.954 173.969 174.900 0.038 0.000 1.381 38 G CA -0.729 44.439 45.100 0.114 0.000 0.853 38 G HN 0.807 nan 8.290 nan 0.000 0.545 39 D N 1.055 121.455 120.400 -0.001 0.000 2.451 39 D HA 0.238 4.878 4.640 0.001 0.000 0.254 39 D C 0.206 176.439 176.300 -0.110 0.000 1.204 39 D CA -0.866 53.106 54.000 -0.048 0.000 0.896 39 D CB 1.064 41.844 40.800 -0.032 0.000 1.136 39 D HN 0.187 nan 8.370 nan 0.000 0.499 40 P HA -0.027 nan 4.420 nan 0.000 0.233 40 P C 0.970 178.161 177.300 -0.182 0.000 1.167 40 P CA 0.327 63.191 63.100 -0.394 0.000 0.770 40 P CB 0.274 31.488 31.700 -0.810 0.000 0.837 41 A N 1.731 124.485 122.820 -0.111 0.000 1.851 41 A HA -0.107 4.214 4.320 0.001 0.000 0.216 41 A C 0.095 177.656 177.584 -0.039 0.000 1.195 41 A CA 1.880 53.881 52.037 -0.061 0.000 0.622 41 A CB -2.168 16.807 19.000 -0.042 0.000 0.831 41 A HN 0.183 nan 8.150 nan 0.000 0.444 42 P HA -0.200 nan 4.420 nan 0.000 0.216 42 P C 1.761 179.056 177.300 -0.008 0.000 1.154 42 P CA 2.215 65.305 63.100 -0.017 0.000 0.865 42 P CB -0.125 31.567 31.700 -0.013 0.000 0.789 43 A N -0.920 121.894 122.820 -0.010 0.000 1.855 43 A HA -0.153 4.167 4.320 0.001 0.000 0.215 43 A C 2.218 179.817 177.584 0.025 0.000 1.191 43 A CA 1.432 53.477 52.037 0.014 0.000 0.613 43 A CB -1.633 17.379 19.000 0.020 0.000 0.829 43 A HN 0.092 nan 8.150 nan 0.000 0.442 44 L N -0.527 120.704 121.223 0.013 0.000 2.079 44 L HA -0.241 4.099 4.340 0.001 0.000 0.210 44 L C 3.056 179.937 176.870 0.018 0.000 1.081 44 L CA 1.186 56.044 54.840 0.029 0.000 0.752 44 L CB -0.520 41.551 42.059 0.020 0.000 0.896 44 L HN 0.446 nan 8.230 nan 0.000 0.433 45 A N -0.420 122.400 122.820 -0.000 0.000 1.898 45 A HA -0.164 4.157 4.320 0.001 0.000 0.216 45 A C 2.227 179.796 177.584 -0.025 0.000 1.181 45 A CA 1.394 53.423 52.037 -0.013 0.000 0.620 45 A CB -0.278 18.711 19.000 -0.019 0.000 0.819 45 A HN 0.360 nan 8.150 nan 0.000 0.442 46 E N 0.249 120.444 120.200 -0.008 0.000 2.072 46 E HA -0.130 4.220 4.350 0.001 0.000 0.191 46 E C 2.043 178.644 176.600 0.002 0.000 0.985 46 E CA 0.901 57.294 56.400 -0.012 0.000 0.801 46 E CB -0.502 29.220 29.700 0.037 0.000 0.750 46 E HN 0.566 nan 8.360 nan 0.000 0.452 47 I N 1.408 122.020 120.570 0.071 0.000 2.226 47 I HA -0.187 3.984 4.170 0.001 0.000 0.245 47 I C 2.376 178.534 176.117 0.068 0.000 1.100 47 I CA 1.177 62.558 61.300 0.136 0.000 1.374 47 I CB -1.581 36.484 38.000 0.108 0.000 1.057 47 I HN -0.046 nan 8.210 nan 0.000 0.413 48 A N 0.568 123.396 122.820 0.013 0.000 2.019 48 A HA -0.195 4.125 4.320 0.001 0.000 0.219 48 A C 2.332 179.878 177.584 -0.063 0.000 1.164 48 A CA 1.145 53.181 52.037 -0.002 0.000 0.644 48 A CB -0.516 18.486 19.000 0.004 0.000 0.805 48 A HN 0.222 nan 8.150 nan 0.000 0.449 49 R N -0.218 120.182 120.500 -0.167 0.000 2.139 49 R HA -0.129 4.211 4.340 0.001 0.000 0.243 49 R C 1.550 177.674 176.300 -0.293 0.000 1.145 49 R CA 1.631 57.568 56.100 -0.273 0.000 0.976 49 R CB -0.585 29.434 30.300 -0.468 0.000 0.866 49 R HN 0.677 nan 8.270 nan 0.000 0.449 50 H N -1.371 117.702 119.070 0.004 0.000 2.547 50 H HA 0.208 4.765 4.556 0.000 0.000 0.266 50 H C 1.131 176.457 175.328 -0.003 0.000 0.988 50 H CA 0.971 57.019 56.048 0.000 0.000 1.147 50 H CB 0.243 30.004 29.762 -0.002 0.000 1.365 50 H HN 0.420 nan 8.280 nan 0.000 0.589 51 G N 0.539 109.372 108.800 0.055 0.000 2.141 51 G HA2 -0.252 3.709 3.960 0.001 0.000 0.242 51 G HA3 -0.252 3.709 3.960 0.001 0.000 0.242 51 G C 0.029 174.952 174.900 0.039 0.000 0.982 51 G CA 0.370 45.494 45.100 0.039 0.000 0.662 51 G HN 0.283 nan 8.290 nan 0.000 0.527 52 V N 0.810 120.754 119.914 0.049 0.000 2.815 52 V HA 0.543 4.663 4.120 0.001 0.000 0.314 52 V C 0.487 176.604 176.094 0.038 0.000 1.064 52 V CA -1.126 61.188 62.300 0.024 0.000 0.952 52 V CB 1.914 33.749 31.823 0.020 0.000 1.020 52 V HN 0.269 nan 8.190 nan 0.000 0.439 53 K N 2.534 122.955 120.400 0.034 0.000 2.237 53 K HA 0.735 5.055 4.320 0.001 0.000 0.270 53 K C -0.365 176.334 176.600 0.166 0.000 1.015 53 K CA -0.122 56.253 56.287 0.147 0.000 0.949 53 K CB 1.450 34.145 32.500 0.324 0.000 0.976 53 K HN 0.773 nan 8.250 nan 0.000 0.472 54 A N 1.405 124.383 122.820 0.264 0.000 2.539 54 A HA 0.653 4.974 4.320 0.001 0.000 0.296 54 A C -0.825 176.922 177.584 0.272 0.000 1.073 54 A CA -0.767 51.434 52.037 0.273 0.000 0.700 54 A CB 1.489 20.578 19.000 0.147 0.000 1.296 54 A HN 0.478 nan 8.150 nan 0.000 0.405 55 V N -0.840 119.228 119.914 0.256 0.000 3.102 55 V HA 0.790 4.911 4.120 0.001 0.000 0.312 55 V C -0.578 175.623 176.094 0.178 0.000 1.135 55 V CA -0.679 61.707 62.300 0.144 0.000 1.022 55 V CB 1.875 33.713 31.823 0.025 0.000 1.056 55 V HN 1.215 nan 8.190 nan 0.000 0.436 56 H N 1.392 120.495 119.070 0.055 0.000 2.600 56 H HA 0.615 5.172 4.556 0.001 0.000 0.357 56 H C -1.898 173.472 175.328 0.070 0.000 1.106 56 H CA -0.331 55.750 56.048 0.055 0.000 1.193 56 H CB 2.117 31.901 29.762 0.036 0.000 1.594 56 H HN 1.080 nan 8.280 nan 0.000 0.526 57 H N 5.471 124.165 119.070 -0.626 0.000 2.495 57 H HA 0.302 4.858 4.556 0.000 0.000 0.348 57 H C -2.083 172.833 175.328 -0.687 0.000 1.113 57 H CA -2.107 53.661 56.048 -0.467 0.000 1.195 57 H CB 2.149 31.765 29.762 -0.244 0.000 1.521 57 H HN 0.408 nan 8.280 nan 0.000 0.509 58 P HA 0.133 nan 4.420 nan 0.000 0.256 58 P C -0.444 176.898 177.300 0.069 0.000 1.384 58 P CA -0.076 62.979 63.100 -0.075 0.000 0.879 58 P CB -0.191 31.569 31.700 0.101 0.000 1.403 59 A N 1.242 124.175 122.820 0.188 0.000 2.580 59 A HA -0.031 4.289 4.320 0.001 0.000 0.244 59 A C 0.423 178.091 177.584 0.141 0.000 1.045 59 A CA 0.328 52.523 52.037 0.262 0.000 0.761 59 A CB -0.473 18.696 19.000 0.283 0.000 0.962 59 A HN 0.087 nan 8.150 nan 0.000 0.512 60 D N 2.807 123.354 120.400 0.245 0.000 2.352 60 D HA 0.216 4.857 4.640 0.001 0.000 0.245 60 D C 0.780 177.167 176.300 0.146 0.000 1.224 60 D CA -0.158 54.013 54.000 0.285 0.000 0.879 60 D CB 0.308 41.376 40.800 0.448 0.000 1.057 60 D HN 0.444 nan 8.370 nan 0.000 0.491 61 L N 2.784 124.046 121.223 0.066 0.000 2.610 61 L HA -0.027 4.313 4.340 0.001 0.000 0.232 61 L C 2.176 179.101 176.870 0.091 0.000 1.149 61 L CA -0.089 54.792 54.840 0.068 0.000 0.872 61 L CB -0.283 41.804 42.059 0.046 0.000 0.992 61 L HN 0.272 nan 8.230 nan 0.000 0.447 62 S N -0.495 115.272 115.700 0.111 0.000 2.419 62 S HA -0.152 4.318 4.470 0.001 0.000 0.235 62 S C 0.847 175.498 174.600 0.085 0.000 1.019 62 S CA 1.149 59.414 58.200 0.108 0.000 0.982 62 S CB -0.213 63.061 63.200 0.123 0.000 0.789 62 S HN 0.419 nan 8.310 nan 0.000 0.490 63 D N 0.516 120.962 120.400 0.075 0.000 2.441 63 D HA 0.293 4.933 4.640 0.001 0.000 0.231 63 D C 0.927 177.222 176.300 -0.009 0.000 1.073 63 D CA -0.319 53.705 54.000 0.041 0.000 0.850 63 D CB 1.343 42.182 40.800 0.064 0.000 1.062 63 D HN -0.114 nan 8.370 nan 0.000 0.524 64 V N 3.987 123.849 119.914 -0.087 0.000 2.287 64 V HA -0.257 3.864 4.120 0.001 0.000 0.248 64 V C 2.513 178.525 176.094 -0.137 0.000 1.053 64 V CA 2.231 64.391 62.300 -0.234 0.000 1.027 64 V CB -0.824 30.739 31.823 -0.433 0.000 0.646 64 V HN 0.692 nan 8.190 nan 0.000 0.447 65 A N -0.900 121.876 122.820 -0.074 0.000 1.978 65 A HA -0.297 4.024 4.320 0.001 0.000 0.220 65 A C 2.201 179.784 177.584 -0.002 0.000 1.170 65 A CA 2.001 54.016 52.037 -0.036 0.000 0.636 65 A CB -0.457 18.535 19.000 -0.014 0.000 0.810 65 A HN 0.662 nan 8.150 nan 0.000 0.448 66 Q N -0.590 119.226 119.800 0.026 0.000 2.123 66 Q HA -0.061 4.279 4.340 0.001 0.000 0.199 66 Q C 2.018 178.047 176.000 0.049 0.000 0.966 66 Q CA 1.309 57.158 55.803 0.077 0.000 0.845 66 Q CB -0.313 28.496 28.738 0.118 0.000 0.907 66 Q HN 0.788 nan 8.270 nan 0.000 0.439 67 I N 0.992 121.584 120.570 0.036 0.000 2.163 67 I HA -0.306 3.864 4.170 0.001 0.000 0.243 67 I C 1.947 178.120 176.117 0.094 0.000 1.085 67 I CA 1.463 62.809 61.300 0.076 0.000 1.347 67 I CB -0.459 37.573 38.000 0.054 0.000 1.044 67 I HN 0.206 nan 8.210 nan 0.000 0.408 68 E N 1.232 121.432 120.200 -0.000 0.000 2.085 68 E HA -0.230 4.120 4.350 0.001 0.000 0.194 68 E C 2.353 178.951 176.600 -0.004 0.000 0.994 68 E CA 1.432 57.831 56.400 -0.003 0.000 0.801 68 E CB -0.279 29.393 29.700 -0.047 0.000 0.743 68 E HN 0.564 nan 8.360 nan 0.000 0.453 69 A N 1.090 123.874 122.820 -0.059 0.000 1.969 69 A HA -0.144 4.176 4.320 0.001 0.000 0.218 69 A C 2.162 179.493 177.584 -0.422 0.000 1.169 69 A CA 0.949 52.901 52.037 -0.142 0.000 0.635 69 A CB -0.484 18.494 19.000 -0.036 0.000 0.810 69 A HN 0.236 nan 8.150 nan 0.000 0.445 70 L N -1.362 119.542 121.223 -0.532 0.000 1.989 70 L HA -0.105 4.235 4.340 0.001 0.000 0.211 70 L C 2.158 178.809 176.870 -0.364 0.000 1.071 70 L CA 2.141 56.611 54.840 -0.616 0.000 0.749 70 L CB -0.746 41.097 42.059 -0.359 0.000 0.890 70 L HN 0.327 nan 8.230 nan 0.000 0.431 71 F N -0.103 119.731 119.950 -0.193 0.000 2.234 71 F HA -0.075 4.452 4.527 0.000 0.000 0.299 71 F C 2.480 178.221 175.800 -0.099 0.000 1.087 71 F CA 1.165 59.096 58.000 -0.115 0.000 1.340 71 F CB -1.073 37.874 39.000 -0.089 0.000 1.031 71 F HN 0.216 nan 8.300 nan 0.000 0.500 72 A N -0.325 122.510 122.820 0.025 0.000 1.929 72 A HA -0.103 4.218 4.320 0.001 0.000 0.216 72 A C 2.083 179.637 177.584 -0.049 0.000 1.176 72 A CA 1.182 53.216 52.037 -0.005 0.000 0.628 72 A CB -0.952 18.039 19.000 -0.014 0.000 0.816 72 A HN 0.347 nan 8.150 nan 0.000 0.444 73 L N -0.201 120.960 121.223 -0.105 0.000 2.083 73 L HA -0.037 4.304 4.340 0.001 0.000 0.209 73 L C 2.602 179.405 176.870 -0.111 0.000 1.083 73 L CA 2.065 56.846 54.840 -0.098 0.000 0.752 73 L CB -0.624 41.383 42.059 -0.086 0.000 0.899 73 L HN 0.321 nan 8.230 nan 0.000 0.433 74 A N -0.534 122.217 122.820 -0.114 0.000 1.908 74 A HA -0.247 4.073 4.320 0.001 0.000 0.218 74 A C 2.123 179.709 177.584 0.004 0.000 1.181 74 A CA 1.919 53.926 52.037 -0.049 0.000 0.627 74 A CB -0.664 18.268 19.000 -0.113 0.000 0.818 74 A HN 0.629 nan 8.150 nan 0.000 0.445 75 E N -0.793 119.411 120.200 0.007 0.000 2.058 75 E HA -0.232 4.119 4.350 0.001 0.000 0.194 75 E C 2.318 178.914 176.600 -0.006 0.000 0.997 75 E CA 1.486 57.902 56.400 0.028 0.000 0.801 75 E CB -0.223 29.495 29.700 0.029 0.000 0.746 75 E HN 0.698 nan 8.360 nan 0.000 0.450 76 R N 0.997 121.471 120.500 -0.045 0.000 2.093 76 R HA -0.136 4.204 4.340 0.001 0.000 0.224 76 R C 2.048 178.273 176.300 -0.126 0.000 1.101 76 R CA 1.554 57.615 56.100 -0.064 0.000 0.979 76 R CB 0.064 30.331 30.300 -0.055 0.000 0.877 76 R HN 0.029 nan 8.270 nan 0.000 0.441 77 E N -0.649 119.412 120.200 -0.231 0.000 2.122 77 E HA -0.054 4.296 4.350 0.001 0.000 0.190 77 E C 0.497 176.761 176.600 -0.560 0.000 0.977 77 E CA 1.098 57.201 56.400 -0.496 0.000 0.820 77 E CB 0.180 29.417 29.700 -0.772 0.000 0.770 77 E HN 0.392 nan 8.360 nan 0.000 0.462 78 F N -1.773 118.170 119.950 -0.011 0.000 2.746 78 F HA 0.435 4.963 4.527 0.001 0.000 0.320 78 F C 1.468 177.265 175.800 -0.004 0.000 1.097 78 F CA 0.270 58.265 58.000 -0.009 0.000 1.195 78 F CB 1.322 40.313 39.000 -0.013 0.000 1.056 78 F HN 0.183 nan 8.300 nan 0.000 0.562 79 G N 0.158 109.036 108.800 0.131 0.000 2.268 79 G HA2 0.061 4.022 3.960 0.001 0.000 0.240 79 G HA3 0.061 4.022 3.960 0.001 0.000 0.240 79 G C 0.626 175.580 174.900 0.089 0.000 1.010 79 G CA 0.025 45.177 45.100 0.087 0.000 0.618 79 G HN 1.052 nan 8.290 nan 0.000 0.516 80 G N -2.289 106.582 108.800 0.118 0.000 2.313 80 G HA2 0.546 4.506 3.960 0.001 0.000 0.296 80 G HA3 0.546 4.506 3.960 0.001 0.000 0.296 80 G C -1.560 173.408 174.900 0.113 0.000 1.356 80 G CA 0.259 45.423 45.100 0.106 0.000 0.833 80 G HN 1.215 nan 8.290 nan 0.000 0.552 81 V N 1.520 121.503 119.914 0.115 0.000 2.357 81 V HA 0.351 4.471 4.120 0.001 0.000 0.284 81 V C 0.115 176.280 176.094 0.119 0.000 1.018 81 V CA -0.372 61.989 62.300 0.102 0.000 0.841 81 V CB 1.455 33.348 31.823 0.117 0.000 0.991 81 V HN 0.785 nan 8.190 nan 0.000 0.437 82 D N 4.027 124.503 120.400 0.126 0.000 2.240 82 D HA 0.165 4.805 4.640 0.001 0.000 0.206 82 D C 0.350 176.787 176.300 0.229 0.000 0.963 82 D CA 1.198 55.339 54.000 0.235 0.000 0.863 82 D CB 1.041 42.012 40.800 0.285 0.000 0.973 82 D HN 0.395 nan 8.370 nan 0.000 0.501 83 I N 1.594 122.250 120.570 0.143 0.000 2.468 83 I HA 0.174 4.344 4.170 0.001 0.000 0.285 83 I C -1.182 174.962 176.117 0.045 0.000 1.039 83 I CA -0.840 60.512 61.300 0.086 0.000 1.074 83 I CB 2.566 40.626 38.000 0.100 0.000 1.228 83 I HN -0.208 nan 8.210 nan 0.000 0.436 84 L N 8.602 129.845 121.223 0.032 0.000 2.305 84 L HA 0.616 4.956 4.340 0.001 0.000 0.284 84 L C -0.960 175.922 176.870 0.020 0.000 1.013 84 L CA -0.400 54.468 54.840 0.048 0.000 0.819 84 L CB 1.643 43.769 42.059 0.110 0.000 1.227 84 L HN 0.308 nan 8.230 nan 0.000 0.417 85 V N 5.457 125.380 119.914 0.015 0.000 2.328 85 V HA 0.433 4.553 4.120 0.001 0.000 0.278 85 V C -0.173 175.929 176.094 0.014 0.000 1.021 85 V CA -0.663 61.641 62.300 0.007 0.000 0.838 85 V CB 1.009 32.835 31.823 0.005 0.000 0.999 85 V HN 0.716 nan 8.190 nan 0.000 0.447 86 N N 4.202 122.908 118.700 0.012 0.000 2.521 86 N HA 0.165 4.905 4.740 0.001 0.000 0.236 86 N C 0.604 176.115 175.510 0.001 0.000 1.067 86 N CA 0.060 53.119 53.050 0.016 0.000 0.939 86 N CB 1.132 39.625 38.487 0.010 0.000 1.201 86 N HN 0.783 nan 8.380 nan 0.000 0.511 87 N N 1.287 119.989 118.700 0.004 0.000 2.419 87 N HA 0.078 4.818 4.740 0.001 0.000 0.216 87 N C 0.028 175.542 175.510 0.007 0.000 1.118 87 N CA -0.183 52.870 53.050 0.006 0.000 0.850 87 N CB 0.303 38.797 38.487 0.013 0.000 1.292 87 N HN 0.368 nan 8.380 nan 0.000 0.467 88 A N 0.035 122.853 122.820 -0.003 0.000 2.567 88 A HA 0.504 4.824 4.320 0.001 0.000 0.240 88 A C 0.543 178.134 177.584 0.010 0.000 1.053 88 A CA 0.797 52.827 52.037 -0.012 0.000 0.755 88 A CB -0.603 18.365 19.000 -0.054 0.000 0.978 88 A HN 0.463 nan 8.150 nan 0.000 0.507 89 G N 0.825 109.650 108.800 0.042 0.000 2.703 89 G HA2 0.586 4.547 3.960 0.001 0.000 0.294 89 G HA3 0.586 4.547 3.960 0.001 0.000 0.294 89 G C -0.774 174.213 174.900 0.144 0.000 1.451 89 G CA -0.152 44.996 45.100 0.079 0.000 0.869 89 G HN 1.430 nan 8.290 nan 0.000 0.516 90 I N -2.069 118.610 120.570 0.181 0.000 3.108 90 I HA 0.929 5.099 4.170 0.001 0.000 0.312 90 I C -0.971 175.335 176.117 0.315 0.000 1.095 90 I CA -1.355 60.074 61.300 0.216 0.000 1.000 90 I CB 2.547 40.658 38.000 0.184 0.000 1.229 90 I HN 0.469 nan 8.210 nan 0.000 0.454 91 Q N 2.143 122.087 119.800 0.239 0.000 2.372 91 Q HA 0.503 4.843 4.340 0.001 0.000 0.273 91 Q C -1.693 174.423 176.000 0.193 0.000 1.078 91 Q CA -0.486 55.420 55.803 0.172 0.000 0.806 91 Q CB 1.465 30.191 28.738 -0.019 0.000 1.332 91 Q HN 0.764 nan 8.270 nan 0.000 0.435 92 H N 2.801 121.946 119.070 0.126 0.000 2.934 92 H HA 0.493 5.049 4.556 0.001 0.000 0.340 92 H C -1.594 173.771 175.328 0.062 0.000 1.008 92 H CA -0.355 55.718 56.048 0.043 0.000 1.317 92 H CB 1.216 30.947 29.762 -0.051 0.000 1.670 92 H HN 0.470 nan 8.280 nan 0.000 0.516 93 V N 4.048 123.697 119.914 -0.441 0.000 2.370 93 V HA 0.745 4.865 4.120 0.001 0.000 0.279 93 V C 0.023 176.008 176.094 -0.182 0.000 1.029 93 V CA -0.008 62.201 62.300 -0.152 0.000 0.870 93 V CB 0.724 32.498 31.823 -0.082 0.000 0.984 93 V HN 0.909 nan 8.190 nan 0.000 0.451 94 A N 6.278 129.156 122.820 0.096 0.000 2.590 94 A HA 0.756 5.077 4.320 0.001 0.000 0.294 94 A C -3.274 174.479 177.584 0.283 0.000 1.046 94 A CA -1.171 50.931 52.037 0.109 0.000 0.684 94 A CB 1.323 20.332 19.000 0.015 0.000 1.279 94 A HN 0.569 nan 8.150 nan 0.000 0.415 95 P HA 0.105 nan 4.420 nan 0.000 0.266 95 P C 1.218 178.671 177.300 0.255 0.000 1.193 95 P CA 0.066 63.274 63.100 0.179 0.000 0.770 95 P CB 0.701 32.468 31.700 0.113 0.000 0.836 96 V N 2.661 122.692 119.914 0.195 0.000 2.453 96 V HA -0.235 3.885 4.120 0.001 0.000 0.252 96 V C 1.816 177.997 176.094 0.146 0.000 1.068 96 V CA 2.456 64.851 62.300 0.158 0.000 1.070 96 V CB -0.853 30.996 31.823 0.043 0.000 0.664 96 V HN 0.709 nan 8.190 nan 0.000 0.461 97 E N -1.264 119.002 120.200 0.110 0.000 2.479 97 E HA -0.076 4.275 4.350 0.001 0.000 0.193 97 E C 1.216 177.871 176.600 0.092 0.000 1.049 97 E CA 0.235 56.681 56.400 0.076 0.000 0.870 97 E CB 0.010 29.734 29.700 0.040 0.000 0.944 97 E HN 0.634 nan 8.360 nan 0.000 0.492 98 Q N 0.058 119.937 119.800 0.131 0.000 2.217 98 Q HA 0.224 4.565 4.340 0.001 0.000 0.217 98 Q C -0.327 175.755 176.000 0.137 0.000 0.844 98 Q CA -0.358 55.510 55.803 0.108 0.000 0.957 98 Q CB -0.264 28.524 28.738 0.083 0.000 1.127 98 Q HN 0.198 nan 8.270 nan 0.000 0.503 99 F N 4.045 124.049 119.950 0.089 0.000 2.533 99 F HA 0.181 4.708 4.527 0.000 0.000 0.378 99 F C -1.780 174.072 175.800 0.086 0.000 1.070 99 F CA -1.999 56.082 58.000 0.134 0.000 1.172 99 F CB 0.736 39.841 39.000 0.175 0.000 1.085 99 F HN -0.108 nan 8.300 nan 0.000 0.552 100 P HA -0.085 nan 4.420 nan 0.000 0.265 100 P C 0.442 177.839 177.300 0.163 0.000 1.193 100 P CA -0.081 62.997 63.100 -0.037 0.000 0.765 100 P CB 0.585 32.120 31.700 -0.274 0.000 0.823 101 L N 3.631 124.937 121.223 0.138 0.000 2.046 101 L HA -0.186 4.155 4.340 0.001 0.000 0.208 101 L C 2.143 179.150 176.870 0.228 0.000 1.077 101 L CA 2.018 56.968 54.840 0.183 0.000 0.747 101 L CB -1.616 40.501 42.059 0.096 0.000 0.896 101 L HN 0.511 nan 8.230 nan 0.000 0.432 102 E N -1.634 118.646 120.200 0.132 0.000 2.274 102 E HA -0.092 4.259 4.350 0.001 0.000 0.194 102 E C 1.930 178.601 176.600 0.119 0.000 0.996 102 E CA 1.188 57.659 56.400 0.120 0.000 0.840 102 E CB -0.369 29.369 29.700 0.063 0.000 0.772 102 E HN 0.275 nan 8.360 nan 0.000 0.491 103 S N 0.664 116.412 115.700 0.081 0.000 2.355 103 S HA -0.131 4.339 4.470 0.001 0.000 0.222 103 S C 1.288 176.109 174.600 0.368 0.000 1.031 103 S CA 0.854 59.106 58.200 0.087 0.000 0.993 103 S CB -0.762 62.260 63.200 -0.297 0.000 0.859 103 S HN 0.541 nan 8.310 nan 0.000 0.453 104 W N 3.294 124.854 121.300 0.434 0.000 2.292 104 W HA -0.268 4.392 4.660 0.000 0.000 0.330 104 W C 1.358 177.961 176.519 0.139 0.000 1.264 104 W CA 2.216 59.725 57.345 0.272 0.000 1.235 104 W CB -0.871 28.685 29.460 0.161 0.000 1.164 104 W HN 0.259 nan 8.180 nan 0.000 0.461 105 D N 0.377 120.961 120.400 0.306 0.000 2.133 105 D HA -0.260 4.381 4.640 0.001 0.000 0.192 105 D C 1.883 178.199 176.300 0.028 0.000 1.001 105 D CA 2.632 56.724 54.000 0.154 0.000 0.844 105 D CB -0.582 40.338 40.800 0.201 0.000 0.944 105 D HN 0.149 nan 8.370 nan 0.000 0.447 106 K N 0.648 121.084 120.400 0.060 0.000 2.062 106 K HA -0.002 4.318 4.320 0.001 0.000 0.205 106 K C 2.117 178.732 176.600 0.024 0.000 1.051 106 K CA 0.681 57.001 56.287 0.055 0.000 0.941 106 K CB -0.406 32.140 32.500 0.077 0.000 0.719 106 K HN 0.120 nan 8.250 nan 0.000 0.440 107 I N 0.843 121.418 120.570 0.008 0.000 2.226 107 I HA -0.266 3.904 4.170 0.001 0.000 0.245 107 I C 1.838 177.851 176.117 -0.172 0.000 1.100 107 I CA 0.760 62.038 61.300 -0.038 0.000 1.374 107 I CB -0.336 37.681 38.000 0.028 0.000 1.057 107 I HN 0.136 nan 8.210 nan 0.000 0.413 108 I N 1.183 121.551 120.570 -0.337 0.000 2.208 108 I HA -0.280 3.891 4.170 0.001 0.000 0.245 108 I C 2.891 178.935 176.117 -0.123 0.000 1.097 108 I CA 1.674 62.787 61.300 -0.311 0.000 1.363 108 I CB -1.731 36.019 38.000 -0.417 0.000 1.051 108 I HN 0.200 nan 8.210 nan 0.000 0.413 109 A N 0.977 123.765 122.820 -0.054 0.000 1.859 109 A HA -0.220 4.100 4.320 0.001 0.000 0.217 109 A C 2.471 180.080 177.584 0.041 0.000 1.198 109 A CA 1.798 53.851 52.037 0.027 0.000 0.629 109 A CB -0.968 18.065 19.000 0.056 0.000 0.830 109 A HN 0.409 nan 8.150 nan 0.000 0.446 110 L N -0.795 120.444 121.223 0.028 0.000 2.049 110 L HA -0.086 4.254 4.340 0.001 0.000 0.203 110 L C 2.032 178.903 176.870 0.002 0.000 1.074 110 L CA 1.609 56.471 54.840 0.036 0.000 0.749 110 L CB -0.521 41.568 42.059 0.051 0.000 0.907 110 L HN 0.524 nan 8.230 nan 0.000 0.439 111 N N -0.737 117.941 118.700 -0.036 0.000 2.457 111 N HA -0.124 4.616 4.740 0.001 0.000 0.180 111 N C 1.330 176.782 175.510 -0.097 0.000 1.050 111 N CA 0.645 53.645 53.050 -0.083 0.000 0.906 111 N CB 0.604 39.001 38.487 -0.151 0.000 0.968 111 N HN 0.222 nan 8.380 nan 0.000 0.445 112 L N -0.778 120.396 121.223 -0.081 0.000 2.666 112 L HA 0.278 4.618 4.340 0.001 0.000 0.184 112 L C 1.859 178.714 176.870 -0.026 0.000 1.092 112 L CA 0.995 55.791 54.840 -0.075 0.000 0.857 112 L CB -0.392 41.599 42.059 -0.113 0.000 1.281 112 L HN -0.239 nan 8.230 nan 0.000 0.489 113 S N 0.686 116.383 115.700 -0.005 0.000 2.382 113 S HA -0.088 4.382 4.470 0.001 0.000 0.228 113 S C 2.031 176.684 174.600 0.089 0.000 1.027 113 S CA 1.239 59.462 58.200 0.039 0.000 0.991 113 S CB -0.588 62.672 63.200 0.100 0.000 0.823 113 S HN 0.615 nan 8.310 nan 0.000 0.469 114 A N 1.157 124.050 122.820 0.121 0.000 1.978 114 A HA -0.060 4.261 4.320 0.001 0.000 0.220 114 A C 2.291 179.912 177.584 0.062 0.000 1.170 114 A CA 1.461 53.580 52.037 0.136 0.000 0.636 114 A CB -0.819 18.239 19.000 0.096 0.000 0.810 114 A HN 0.361 nan 8.150 nan 0.000 0.448 115 V N -0.992 118.940 119.914 0.029 0.000 2.295 115 V HA -0.239 3.882 4.120 0.001 0.000 0.246 115 V C 2.287 178.374 176.094 -0.012 0.000 1.049 115 V CA 2.076 64.379 62.300 0.005 0.000 1.024 115 V CB -1.086 30.733 31.823 -0.006 0.000 0.648 115 V HN 0.688 nan 8.190 nan 0.000 0.447 116 F N 0.963 120.814 119.950 -0.164 0.000 2.102 116 F HA -0.200 4.327 4.527 0.000 0.000 0.298 116 F C 2.559 178.214 175.800 -0.242 0.000 1.105 116 F CA 2.000 59.865 58.000 -0.226 0.000 1.239 116 F CB -0.684 38.132 39.000 -0.307 0.000 0.991 116 F HN 0.230 nan 8.300 nan 0.000 0.474 117 H N 0.225 119.005 119.070 -0.485 0.000 2.319 117 H HA -0.063 4.494 4.556 0.001 0.000 0.299 117 H C 2.591 177.597 175.328 -0.536 0.000 1.092 117 H CA 1.282 56.976 56.048 -0.590 0.000 1.302 117 H CB -1.294 28.314 29.762 -0.257 0.000 1.373 117 H HN 0.461 nan 8.280 nan 0.000 0.497 118 G N 0.393 109.051 108.800 -0.237 0.000 2.529 118 G HA2 -0.336 3.624 3.960 0.001 0.000 0.219 118 G HA3 -0.336 3.624 3.960 0.001 0.000 0.219 118 G C 1.847 176.522 174.900 -0.375 0.000 1.177 118 G CA 2.054 46.991 45.100 -0.272 0.000 0.773 118 G HN 0.396 nan 8.290 nan 0.000 0.573 119 T N 0.920 115.315 114.554 -0.264 0.000 2.708 119 T HA -0.131 4.219 4.350 0.001 0.000 0.266 119 T C 2.372 176.897 174.700 -0.291 0.000 1.037 119 T CA 1.570 63.540 62.100 -0.217 0.000 1.146 119 T CB -0.200 68.582 68.868 -0.142 0.000 0.865 119 T HN 0.609 nan 8.240 nan 0.000 0.435 120 R N 1.156 121.393 120.500 -0.438 0.000 2.148 120 R HA 0.069 4.409 4.340 0.001 0.000 0.227 120 R C 2.119 178.210 176.300 -0.349 0.000 1.103 120 R CA 1.174 57.039 56.100 -0.392 0.000 0.983 120 R CB -0.614 29.341 30.300 -0.576 0.000 0.874 120 R HN 0.346 nan 8.270 nan 0.000 0.451 121 L N 0.416 121.341 121.223 -0.495 0.000 2.209 121 L HA 0.133 4.473 4.340 0.001 0.000 0.207 121 L C 2.628 179.274 176.870 -0.373 0.000 1.094 121 L CA 0.864 55.386 54.840 -0.530 0.000 0.790 121 L CB -0.188 41.330 42.059 -0.902 0.000 0.932 121 L HN 0.333 nan 8.230 nan 0.000 0.447 122 A N -0.472 122.161 122.820 -0.313 0.000 2.030 122 A HA -0.059 4.261 4.320 0.001 0.000 0.215 122 A C 2.083 179.646 177.584 -0.035 0.000 1.164 122 A CA 0.541 52.565 52.037 -0.022 0.000 0.697 122 A CB -0.278 18.772 19.000 0.083 0.000 0.827 122 A HN 0.256 nan 8.150 nan 0.000 0.457 123 L N 0.533 121.701 121.223 -0.092 0.000 2.056 123 L HA 0.021 4.361 4.340 0.001 0.000 0.207 123 L C -0.862 175.978 176.870 -0.049 0.000 1.078 123 L CA 2.022 56.819 54.840 -0.071 0.000 0.749 123 L CB -1.089 40.919 42.059 -0.086 0.000 0.901 123 L HN 0.134 nan 8.230 nan 0.000 0.433 124 P HA -0.115 nan 4.420 nan 0.000 0.215 124 P C 1.573 178.868 177.300 -0.009 0.000 1.153 124 P CA 1.766 64.847 63.100 -0.032 0.000 0.853 124 P CB -0.345 31.333 31.700 -0.037 0.000 0.788 125 G N -1.197 107.606 108.800 0.005 0.000 2.422 125 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 125 G HA3 -0.217 3.743 3.960 0.001 0.000 0.218 125 G C 1.437 176.362 174.900 0.041 0.000 1.140 125 G CA 0.670 45.788 45.100 0.030 0.000 0.775 125 G HN 0.207 nan 8.290 nan 0.000 0.545 126 M N -0.150 119.468 119.600 0.031 0.000 2.099 126 M HA 0.028 4.508 4.480 0.001 0.000 0.262 126 M C 2.773 179.084 176.300 0.018 0.000 1.067 126 M CA 1.163 56.482 55.300 0.032 0.000 1.124 126 M CB -0.220 32.370 32.600 -0.016 0.000 1.353 126 M HN 0.086 nan 8.290 nan 0.000 0.410 127 R N 0.228 120.724 120.500 -0.006 0.000 2.105 127 R HA -0.105 4.235 4.340 0.001 0.000 0.239 127 R C 2.309 178.616 176.300 0.012 0.000 1.135 127 R CA 1.510 57.605 56.100 -0.008 0.000 0.967 127 R CB -0.592 29.697 30.300 -0.019 0.000 0.861 127 R HN 0.388 nan 8.270 nan 0.000 0.442 128 A N 1.003 123.833 122.820 0.017 0.000 1.930 128 A HA -0.113 4.208 4.320 0.001 0.000 0.217 128 A C 1.900 179.505 177.584 0.036 0.000 1.175 128 A CA 1.059 53.109 52.037 0.022 0.000 0.627 128 A CB -0.170 18.843 19.000 0.020 0.000 0.815 128 A HN 0.191 nan 8.150 nan 0.000 0.443 129 R N -0.946 119.587 120.500 0.055 0.000 2.317 129 R HA 0.061 4.401 4.340 0.001 0.000 0.208 129 R C -0.376 175.987 176.300 0.106 0.000 0.914 129 R CA 0.302 56.448 56.100 0.076 0.000 1.060 129 R CB -0.126 30.232 30.300 0.097 0.000 1.015 129 R HN 0.620 nan 8.270 nan 0.000 0.498 130 N N -0.303 118.449 118.700 0.087 0.000 2.708 130 N HA -0.235 4.505 4.740 0.001 0.000 0.251 130 N C -1.423 174.202 175.510 0.193 0.000 1.017 130 N CA 1.198 54.304 53.050 0.092 0.000 0.742 130 N CB -0.767 37.759 38.487 0.066 0.000 0.943 130 N HN 0.421 nan 8.380 nan 0.000 0.539 131 W N -0.764 120.522 121.300 -0.023 0.000 3.707 131 W HA 0.622 5.282 4.660 0.000 0.000 0.294 131 W C -0.631 175.870 176.519 -0.029 0.000 1.248 131 W CA -0.153 57.174 57.345 -0.030 0.000 1.217 131 W CB 1.216 30.658 29.460 -0.031 0.000 1.306 131 W HN 0.200 nan 8.180 nan 0.000 0.532 132 G N 3.971 112.312 108.800 -0.765 0.000 2.616 132 G HA2 0.643 4.603 3.960 0.001 0.000 0.294 132 G HA3 0.643 4.603 3.960 0.001 0.000 0.294 132 G C -2.125 172.300 174.900 -0.791 0.000 1.489 132 G CA -1.133 43.636 45.100 -0.552 0.000 0.836 132 G HN 0.259 nan 8.290 nan 0.000 0.527 133 R N 0.302 120.499 120.500 -0.504 0.000 2.621 133 R HA 0.588 4.928 4.340 0.001 0.000 0.292 133 R C -1.065 175.128 176.300 -0.179 0.000 0.969 133 R CA -0.814 55.065 56.100 -0.368 0.000 0.887 133 R CB 2.098 32.215 30.300 -0.305 0.000 1.180 133 R HN 0.488 nan 8.270 nan 0.000 0.450 134 I N 4.124 124.596 120.570 -0.162 0.000 2.410 134 I HA 0.369 4.539 4.170 0.001 0.000 0.286 134 I C -0.609 175.448 176.117 -0.101 0.000 1.009 134 I CA -0.710 60.530 61.300 -0.099 0.000 1.111 134 I CB 1.499 39.446 38.000 -0.088 0.000 1.262 134 I HN 0.343 nan 8.210 nan 0.000 0.443 135 I N 6.111 126.639 120.570 -0.071 0.000 2.389 135 I HA 0.316 4.486 4.170 0.001 0.000 0.288 135 I C -0.331 175.755 176.117 -0.050 0.000 0.999 135 I CA -0.211 61.046 61.300 -0.072 0.000 1.129 135 I CB 1.433 39.401 38.000 -0.053 0.000 1.288 135 I HN 0.455 nan 8.210 nan 0.000 0.444 136 N N 6.413 125.077 118.700 -0.060 0.000 2.408 136 N HA 0.467 5.208 4.740 0.001 0.000 0.280 136 N C -0.933 174.549 175.510 -0.046 0.000 1.002 136 N CA -0.749 52.271 53.050 -0.049 0.000 0.907 136 N CB 1.581 40.032 38.487 -0.060 0.000 1.161 136 N HN 0.333 nan 8.380 nan 0.000 0.488 137 I N 2.783 123.333 120.570 -0.033 0.000 2.294 137 I HA 0.189 4.359 4.170 0.001 0.000 0.295 137 I C 0.967 177.052 176.117 -0.054 0.000 1.098 137 I CA 0.050 61.335 61.300 -0.026 0.000 1.277 137 I CB -0.487 37.513 38.000 -0.000 0.000 1.434 137 I HN 0.628 nan 8.210 nan 0.000 0.498 138 A N 5.091 127.867 122.820 -0.074 0.000 3.893 138 A HA 0.757 5.078 4.320 0.001 0.000 0.178 138 A C 0.517 178.032 177.584 -0.116 0.000 1.767 138 A CA 0.086 52.053 52.037 -0.117 0.000 1.675 138 A CB 0.493 19.417 19.000 -0.126 0.000 1.358 138 A HN 0.595 nan 8.150 nan 0.000 0.477 139 S N -3.833 111.779 115.700 -0.147 0.000 2.686 139 S HA 0.259 4.729 4.470 0.001 0.000 0.273 139 S C 0.549 174.967 174.600 -0.303 0.000 1.060 139 S CA 0.149 58.240 58.200 -0.182 0.000 0.845 139 S CB 0.400 63.557 63.200 -0.072 0.000 1.086 139 S HN 1.795 nan 8.310 nan 0.000 0.461 140 V N 1.151 120.748 119.914 -0.529 0.000 2.453 140 V HA -0.083 4.037 4.120 0.001 0.000 0.252 140 V C 1.877 177.609 176.094 -0.603 0.000 1.068 140 V CA 2.054 63.900 62.300 -0.757 0.000 1.070 140 V CB -1.286 29.601 31.823 -1.560 0.000 0.664 140 V HN 0.900 nan 8.190 nan 0.000 0.461 141 H N 1.154 120.026 119.070 -0.330 0.000 2.563 141 H HA 0.164 4.720 4.556 0.001 0.000 0.272 141 H C 2.204 177.502 175.328 -0.050 0.000 1.005 141 H CA 0.973 56.979 56.048 -0.071 0.000 1.171 141 H CB -0.200 29.651 29.762 0.149 0.000 1.351 141 H HN 0.619 nan 8.280 nan 0.000 0.602 142 G N -0.326 108.363 108.800 -0.185 0.000 2.813 142 G HA2 0.061 4.022 3.960 0.001 0.000 0.209 142 G HA3 0.061 4.022 3.960 0.001 0.000 0.209 142 G C 1.411 175.771 174.900 -0.900 0.000 1.150 142 G CA 0.012 44.845 45.100 -0.445 0.000 0.785 142 G HN 0.281 nan 8.290 nan 0.000 0.535 143 L N -0.648 120.248 121.223 -0.545 0.000 2.766 143 L HA 0.340 4.681 4.340 0.001 0.000 0.241 143 L C 0.280 177.122 176.870 -0.047 0.000 1.080 143 L CA 0.110 54.750 54.840 -0.333 0.000 0.909 143 L CB 1.221 43.163 42.059 -0.194 0.000 1.277 143 L HN 0.107 nan 8.230 nan 0.000 0.510 144 V N -4.162 115.817 119.914 0.108 0.000 3.216 144 V HA 0.921 5.041 4.120 0.001 0.000 0.302 144 V C -0.276 176.045 176.094 0.379 0.000 1.286 144 V CA -0.465 61.984 62.300 0.249 0.000 1.048 144 V CB 1.107 33.038 31.823 0.180 0.000 1.081 144 V HN -0.040 nan 8.190 nan 0.000 0.442 145 G N 0.232 109.219 108.800 0.311 0.000 2.511 145 G HA2 0.719 4.679 3.960 0.001 0.000 0.316 145 G HA3 0.719 4.679 3.960 0.001 0.000 0.316 145 G C -0.638 174.486 174.900 0.373 0.000 1.210 145 G CA -0.508 44.780 45.100 0.313 0.000 0.969 145 G HN 1.091 nan 8.290 nan 0.000 0.492 146 S N -1.436 114.427 115.700 0.273 0.000 2.595 146 S HA 0.642 5.112 4.470 0.001 0.000 0.281 146 S C 0.097 174.771 174.600 0.123 0.000 1.117 146 S CA -0.585 57.755 58.200 0.233 0.000 0.873 146 S CB 1.684 65.050 63.200 0.276 0.000 1.108 146 S HN 1.033 nan 8.310 nan 0.000 0.477 147 T N -0.365 114.260 114.554 0.119 0.000 2.926 147 T HA 0.481 4.831 4.350 0.001 0.000 0.307 147 T C 1.344 176.106 174.700 0.102 0.000 1.059 147 T CA 0.371 62.531 62.100 0.099 0.000 1.122 147 T CB 0.401 69.322 68.868 0.089 0.000 0.972 147 T HN 1.542 nan 8.240 nan 0.000 0.545 148 G N 2.156 111.031 108.800 0.124 0.000 2.179 148 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 148 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 148 G C 0.347 175.390 174.900 0.238 0.000 0.977 148 G CA 0.324 45.528 45.100 0.172 0.000 0.641 148 G HN 0.808 nan 8.290 nan 0.000 0.533 149 K N 0.322 120.808 120.400 0.143 0.000 2.861 149 K HA 0.644 4.964 4.320 0.001 0.000 0.210 149 K C 1.974 178.614 176.600 0.067 0.000 1.112 149 K CA 0.261 56.614 56.287 0.109 0.000 1.076 149 K CB 0.771 33.208 32.500 -0.104 0.000 0.853 149 K HN 0.342 nan 8.250 nan 0.000 0.463 150 A N 1.646 124.460 122.820 -0.010 0.000 1.859 150 A HA -0.248 4.072 4.320 0.001 0.000 0.217 150 A C 2.380 179.912 177.584 -0.086 0.000 1.198 150 A CA 2.379 54.361 52.037 -0.092 0.000 0.629 150 A CB -0.599 18.275 19.000 -0.210 0.000 0.830 150 A HN 0.445 nan 8.150 nan 0.000 0.446 151 A N -1.971 120.620 122.820 -0.381 0.000 1.883 151 A HA -0.148 4.172 4.320 0.001 0.000 0.217 151 A C 2.227 179.663 177.584 -0.247 0.000 1.186 151 A CA 1.870 53.617 52.037 -0.484 0.000 0.624 151 A CB -0.840 17.922 19.000 -0.397 0.000 0.822 151 A HN 0.794 nan 8.150 nan 0.000 0.444 152 Y N 0.121 120.340 120.300 -0.134 0.000 2.220 152 Y HA -0.087 4.464 4.550 0.001 0.000 0.291 152 Y C 2.364 178.236 175.900 -0.047 0.000 1.129 152 Y CA 1.708 59.769 58.100 -0.065 0.000 1.161 152 Y CB -0.124 38.333 38.460 -0.004 0.000 0.997 152 Y HN 0.060 nan 8.280 nan 0.000 0.522 153 V N 0.451 120.463 119.914 0.164 0.000 2.295 153 V HA -0.327 3.793 4.120 0.001 0.000 0.246 153 V C 2.652 178.794 176.094 0.081 0.000 1.049 153 V CA 1.766 64.165 62.300 0.164 0.000 1.024 153 V CB -1.536 30.364 31.823 0.128 0.000 0.648 153 V HN 0.557 nan 8.190 nan 0.000 0.447 154 A N 0.113 122.913 122.820 -0.033 0.000 1.865 154 A HA -0.186 4.135 4.320 0.001 0.000 0.217 154 A C 2.448 179.981 177.584 -0.084 0.000 1.191 154 A CA 2.433 54.434 52.037 -0.060 0.000 0.623 154 A CB -0.954 18.029 19.000 -0.028 0.000 0.826 154 A HN 0.579 nan 8.150 nan 0.000 0.444 155 A N -0.517 122.190 122.820 -0.188 0.000 1.858 155 A HA -0.163 4.157 4.320 0.001 0.000 0.216 155 A C 2.113 179.603 177.584 -0.156 0.000 1.190 155 A CA 1.942 53.857 52.037 -0.203 0.000 0.617 155 A CB -0.422 18.419 19.000 -0.266 0.000 0.827 155 A HN 0.355 nan 8.150 nan 0.000 0.443 156 K N -0.288 119.997 120.400 -0.193 0.000 2.032 156 K HA -0.153 4.167 4.320 0.001 0.000 0.209 156 K C 1.878 178.432 176.600 -0.078 0.000 1.048 156 K CA 1.669 57.849 56.287 -0.177 0.000 0.927 156 K CB -0.889 31.469 32.500 -0.237 0.000 0.712 156 K HN 0.738 nan 8.250 nan 0.000 0.441 157 H N -0.230 118.782 119.070 -0.096 0.000 2.289 157 H HA -0.121 4.435 4.556 0.000 0.000 0.296 157 H C 2.126 177.413 175.328 -0.068 0.000 1.091 157 H CA 1.516 57.526 56.048 -0.062 0.000 1.274 157 H CB -0.203 29.540 29.762 -0.032 0.000 1.364 157 H HN 0.368 nan 8.280 nan 0.000 0.490 158 G N 0.642 109.471 108.800 0.047 0.000 2.529 158 G HA2 -0.283 3.677 3.960 0.001 0.000 0.219 158 G HA3 -0.283 3.677 3.960 0.001 0.000 0.219 158 G C 1.937 176.809 174.900 -0.047 0.000 1.177 158 G CA 1.533 46.622 45.100 -0.019 0.000 0.773 158 G HN 0.276 nan 8.290 nan 0.000 0.573 159 V N 0.301 120.174 119.914 -0.069 0.000 2.343 159 V HA -0.173 3.948 4.120 0.001 0.000 0.247 159 V C 3.041 179.089 176.094 -0.076 0.000 1.051 159 V CA 1.533 63.788 62.300 -0.076 0.000 1.036 159 V CB -0.363 31.402 31.823 -0.097 0.000 0.654 159 V HN 0.264 nan 8.190 nan 0.000 0.451 160 V N 0.831 120.691 119.914 -0.089 0.000 2.407 160 V HA -0.171 3.950 4.120 0.001 0.000 0.248 160 V C 2.574 178.628 176.094 -0.067 0.000 1.055 160 V CA 2.165 64.408 62.300 -0.095 0.000 1.049 160 V CB -1.250 30.486 31.823 -0.144 0.000 0.662 160 V HN 0.615 nan 8.190 nan 0.000 0.455 161 G N -0.306 108.465 108.800 -0.048 0.000 2.402 161 G HA2 -0.220 3.740 3.960 0.001 0.000 0.216 161 G HA3 -0.220 3.740 3.960 0.001 0.000 0.216 161 G C 1.552 176.428 174.900 -0.041 0.000 1.162 161 G CA 0.988 46.067 45.100 -0.035 0.000 0.777 161 G HN 0.416 nan 8.290 nan 0.000 0.539 162 L N 1.314 122.510 121.223 -0.044 0.000 1.971 162 L HA -0.112 4.228 4.340 0.001 0.000 0.215 162 L C 2.916 179.761 176.870 -0.041 0.000 1.072 162 L CA 2.845 57.661 54.840 -0.039 0.000 0.758 162 L CB -1.247 40.792 42.059 -0.032 0.000 0.889 162 L HN 0.234 nan 8.230 nan 0.000 0.433 163 T N -0.039 114.483 114.554 -0.053 0.000 2.624 163 T HA -0.330 4.020 4.350 0.001 0.000 0.266 163 T C 1.822 176.482 174.700 -0.066 0.000 1.050 163 T CA 2.324 64.384 62.100 -0.067 0.000 1.163 163 T CB -0.346 68.474 68.868 -0.081 0.000 0.861 163 T HN 0.412 nan 8.240 nan 0.000 0.443 164 K N 0.321 120.687 120.400 -0.056 0.000 2.020 164 K HA -0.091 4.229 4.320 0.001 0.000 0.212 164 K C 2.382 178.957 176.600 -0.043 0.000 1.050 164 K CA 1.366 57.625 56.287 -0.047 0.000 0.929 164 K CB -0.649 31.829 32.500 -0.036 0.000 0.714 164 K HN 0.171 nan 8.250 nan 0.000 0.443 165 V N 1.150 121.041 119.914 -0.038 0.000 2.255 165 V HA -0.243 3.878 4.120 0.001 0.000 0.247 165 V C 2.315 178.388 176.094 -0.036 0.000 1.051 165 V CA 1.727 64.008 62.300 -0.033 0.000 1.018 165 V CB -0.438 31.367 31.823 -0.029 0.000 0.641 165 V HN 0.111 nan 8.190 nan 0.000 0.445 166 V N 0.870 120.760 119.914 -0.039 0.000 2.427 166 V HA -0.144 3.977 4.120 0.001 0.000 0.248 166 V C 2.642 178.699 176.094 -0.063 0.000 1.051 166 V CA 2.023 64.296 62.300 -0.046 0.000 1.048 166 V CB -1.466 30.329 31.823 -0.048 0.000 0.666 166 V HN 0.614 nan 8.190 nan 0.000 0.456 167 G N 0.040 108.798 108.800 -0.071 0.000 2.440 167 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 167 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 167 G C 1.589 176.449 174.900 -0.066 0.000 1.154 167 G CA 1.044 46.094 45.100 -0.083 0.000 0.767 167 G HN 0.469 nan 8.290 nan 0.000 0.552 168 L N 0.110 121.303 121.223 -0.051 0.000 2.027 168 L HA -0.019 4.321 4.340 0.001 0.000 0.206 168 L C 2.870 179.717 176.870 -0.039 0.000 1.074 168 L CA 1.287 56.103 54.840 -0.040 0.000 0.745 168 L CB -0.430 41.610 42.059 -0.031 0.000 0.898 168 L HN 0.275 nan 8.230 nan 0.000 0.433 169 E N -0.464 119.712 120.200 -0.039 0.000 2.268 169 E HA -0.145 4.205 4.350 0.001 0.000 0.195 169 E C 1.804 178.378 176.600 -0.042 0.000 0.995 169 E CA 1.559 57.938 56.400 -0.035 0.000 0.836 169 E CB -0.106 29.576 29.700 -0.029 0.000 0.763 169 E HN 0.580 nan 8.360 nan 0.000 0.491 170 T N -1.825 112.695 114.554 -0.056 0.000 3.107 170 T HA 0.324 4.675 4.350 0.001 0.000 0.249 170 T C 1.885 176.545 174.700 -0.068 0.000 1.096 170 T CA 0.347 62.406 62.100 -0.068 0.000 1.012 170 T CB 0.350 69.161 68.868 -0.094 0.000 0.977 170 T HN 0.114 nan 8.240 nan 0.000 0.527 171 A N 2.732 125.518 122.820 -0.056 0.000 1.948 171 A HA -0.108 4.212 4.320 0.001 0.000 0.220 171 A C 2.518 180.074 177.584 -0.047 0.000 1.177 171 A CA 2.073 54.079 52.037 -0.053 0.000 0.636 171 A CB -1.405 17.572 19.000 -0.039 0.000 0.815 171 A HN 0.695 nan 8.150 nan 0.000 0.449 172 T N -1.927 112.604 114.554 -0.039 0.000 3.219 172 T HA 0.312 4.662 4.350 0.001 0.000 0.249 172 T C 0.615 175.295 174.700 -0.032 0.000 1.099 172 T CA 0.531 62.614 62.100 -0.030 0.000 0.988 172 T CB -0.660 68.195 68.868 -0.022 0.000 0.999 172 T HN 0.667 nan 8.240 nan 0.000 0.550 173 S N 0.375 116.047 115.700 -0.047 0.000 2.751 173 S HA 0.484 4.954 4.470 0.001 0.000 0.310 173 S C 0.294 174.849 174.600 -0.075 0.000 1.128 173 S CA -1.052 57.118 58.200 -0.050 0.000 0.931 173 S CB 1.153 64.320 63.200 -0.056 0.000 1.177 173 S HN 0.068 nan 8.310 nan 0.000 0.530 174 N N 0.246 118.900 118.700 -0.077 0.000 2.362 174 N HA 0.168 4.908 4.740 0.001 0.000 0.204 174 N C -0.452 174.879 175.510 -0.298 0.000 1.166 174 N CA 0.175 53.147 53.050 -0.131 0.000 0.831 174 N CB 0.043 38.509 38.487 -0.035 0.000 1.008 174 N HN 0.399 nan 8.380 nan 0.000 0.472 175 V N 0.965 120.733 119.914 -0.244 0.000 2.439 175 V HA 0.351 4.471 4.120 0.001 0.000 0.282 175 V C 0.728 176.665 176.094 -0.260 0.000 1.039 175 V CA -0.704 61.415 62.300 -0.301 0.000 0.913 175 V CB 1.382 33.087 31.823 -0.197 0.000 0.983 175 V HN 0.185 nan 8.190 nan 0.000 0.460 176 T N 1.103 115.471 114.554 -0.311 0.000 2.932 176 T HA 0.665 5.015 4.350 0.001 0.000 0.289 176 T C -0.723 173.848 174.700 -0.215 0.000 1.039 176 T CA -0.755 61.200 62.100 -0.242 0.000 1.024 176 T CB 1.791 70.506 68.868 -0.254 0.000 1.090 176 T HN 0.850 nan 8.240 nan 0.000 0.496 177 C N 3.247 122.440 119.300 -0.179 0.000 2.551 177 C HA 0.791 5.252 4.460 0.001 0.000 0.332 177 C C -1.301 173.588 174.990 -0.169 0.000 1.139 177 C CA -0.417 58.506 59.018 -0.158 0.000 1.328 177 C CB -0.031 27.638 27.740 -0.119 0.000 1.903 177 C HN 1.000 nan 8.230 nan 0.000 0.459 178 N N 2.480 121.070 118.700 -0.183 0.000 2.647 178 N HA 0.813 5.553 4.740 0.001 0.000 0.266 178 N C -1.162 174.247 175.510 -0.169 0.000 1.373 178 N CA -0.378 52.540 53.050 -0.220 0.000 0.807 178 N CB 2.215 40.490 38.487 -0.352 0.000 1.513 178 N HN 0.925 nan 8.380 nan 0.000 0.505 179 A N 0.474 123.196 122.820 -0.164 0.000 2.401 179 A HA 0.777 5.098 4.320 0.001 0.000 0.310 179 A C -0.829 176.711 177.584 -0.072 0.000 1.075 179 A CA -0.566 51.408 52.037 -0.106 0.000 0.746 179 A CB 0.927 19.872 19.000 -0.091 0.000 1.277 179 A HN 0.565 nan 8.150 nan 0.000 0.425 180 I N 0.647 121.199 120.570 -0.031 0.000 2.404 180 I HA 0.295 4.465 4.170 0.001 0.000 0.293 180 I C -0.834 175.278 176.117 -0.007 0.000 0.992 180 I CA -0.375 60.941 61.300 0.027 0.000 1.149 180 I CB 1.787 39.815 38.000 0.045 0.000 1.315 180 I HN 0.545 nan 8.210 nan 0.000 0.446 181 C N 7.451 126.743 119.300 -0.013 0.000 2.439 181 C HA 0.374 4.834 4.460 0.001 0.000 0.298 181 C C -2.258 172.666 174.990 -0.111 0.000 1.094 181 C CA -1.490 57.474 59.018 -0.090 0.000 1.609 181 C CB -0.351 27.315 27.740 -0.123 0.000 1.723 181 C HN 0.431 nan 8.230 nan 0.000 0.423 182 P HA 0.309 nan 4.420 nan 0.000 0.274 182 P C 0.502 177.681 177.300 -0.202 0.000 1.237 182 P CA 0.480 63.542 63.100 -0.063 0.000 0.793 182 P CB 0.783 32.495 31.700 0.020 0.000 0.977 183 G N 0.052 108.767 108.800 -0.141 0.000 2.582 183 G HA2 0.208 4.169 3.960 0.001 0.000 0.232 183 G HA3 0.208 4.169 3.960 0.001 0.000 0.232 183 G C -1.056 173.898 174.900 0.090 0.000 1.458 183 G CA -0.840 44.139 45.100 -0.201 0.000 1.062 183 G HN 0.416 nan 8.290 nan 0.000 0.566 184 W N -0.719 120.774 121.300 0.322 0.000 2.210 184 W HA 0.449 5.109 4.660 0.000 0.000 0.330 184 W C -0.248 176.550 176.519 0.464 0.000 1.334 184 W CA -0.558 57.023 57.345 0.393 0.000 1.227 184 W CB 0.902 30.595 29.460 0.389 0.000 1.178 184 W HN 0.069 nan 8.180 nan 0.000 0.560 185 V N 4.801 125.135 119.914 0.700 0.000 2.709 185 V HA 0.231 4.351 4.120 0.001 0.000 0.308 185 V C -0.683 175.512 176.094 0.168 0.000 1.062 185 V CA -1.180 61.364 62.300 0.406 0.000 0.901 185 V CB 1.753 33.715 31.823 0.231 0.000 1.003 185 V HN 0.267 nan 8.190 nan 0.000 0.425 186 L N 5.527 126.604 121.223 -0.244 0.000 2.356 186 L HA 0.584 4.924 4.340 0.001 0.000 0.282 186 L C 0.472 177.213 176.870 -0.215 0.000 1.132 186 L CA 0.747 55.259 54.840 -0.548 0.000 0.923 186 L CB 0.072 41.428 42.059 -1.171 0.000 1.278 186 L HN 1.004 nan 8.230 nan 0.000 0.436 187 T N 1.103 115.607 114.554 -0.084 0.000 2.910 187 T HA 0.578 4.928 4.350 0.001 0.000 0.287 187 T C -1.955 172.737 174.700 -0.014 0.000 1.050 187 T CA -1.818 60.268 62.100 -0.023 0.000 1.011 187 T CB 1.501 70.395 68.868 0.042 0.000 1.195 187 T HN 0.160 nan 8.240 nan 0.000 0.540 188 P HA -0.099 nan 4.420 nan 0.000 0.217 188 P C 1.716 179.038 177.300 0.037 0.000 1.151 188 P CA 0.804 63.913 63.100 0.017 0.000 0.849 188 P CB -0.037 31.682 31.700 0.032 0.000 0.787 189 L N -1.382 119.881 121.223 0.067 0.000 2.131 189 L HA -0.148 4.192 4.340 0.001 0.000 0.210 189 L C 1.929 178.859 176.870 0.100 0.000 1.092 189 L CA 1.506 56.402 54.840 0.093 0.000 0.759 189 L CB -0.333 41.805 42.059 0.131 0.000 0.903 189 L HN -0.136 nan 8.230 nan 0.000 0.435 190 V N -0.944 119.029 119.914 0.098 0.000 2.426 190 V HA -0.174 3.947 4.120 0.001 0.000 0.242 190 V C 2.310 178.389 176.094 -0.026 0.000 1.036 190 V CA 1.298 63.645 62.300 0.078 0.000 1.044 190 V CB -0.003 31.902 31.823 0.136 0.000 0.688 190 V HN 0.433 nan 8.190 nan 0.000 0.462 191 Q N 0.879 120.653 119.800 -0.043 0.000 2.118 191 Q HA -0.275 4.066 4.340 0.001 0.000 0.211 191 Q C 2.241 178.222 176.000 -0.031 0.000 0.998 191 Q CA 2.015 57.786 55.803 -0.053 0.000 0.872 191 Q CB -0.461 28.247 28.738 -0.051 0.000 0.925 191 Q HN 0.375 nan 8.270 nan 0.000 0.414 192 K N 0.029 120.423 120.400 -0.009 0.000 2.059 192 K HA -0.250 4.071 4.320 0.001 0.000 0.212 192 K C 2.022 178.612 176.600 -0.017 0.000 1.050 192 K CA 2.241 58.525 56.287 -0.005 0.000 0.927 192 K CB -0.189 32.318 32.500 0.011 0.000 0.714 192 K HN 0.488 nan 8.250 nan 0.000 0.447 193 Q N -0.119 119.671 119.800 -0.017 0.000 2.119 193 Q HA -0.082 4.259 4.340 0.001 0.000 0.201 193 Q C 2.264 178.232 176.000 -0.052 0.000 0.972 193 Q CA 1.344 57.132 55.803 -0.025 0.000 0.847 193 Q CB -0.081 28.657 28.738 0.000 0.000 0.903 193 Q HN 0.352 nan 8.270 nan 0.000 0.433 194 I N 0.926 121.453 120.570 -0.073 0.000 2.179 194 I HA -0.281 3.890 4.170 0.001 0.000 0.242 194 I C 1.537 177.630 176.117 -0.039 0.000 1.088 194 I CA 1.078 62.337 61.300 -0.068 0.000 1.357 194 I CB -0.237 37.723 38.000 -0.067 0.000 1.051 194 I HN 0.140 nan 8.210 nan 0.000 0.409 195 D N 0.850 121.231 120.400 -0.032 0.000 2.097 195 D HA -0.177 4.463 4.640 0.001 0.000 0.195 195 D C 1.806 178.095 176.300 -0.019 0.000 0.989 195 D CA 1.285 55.272 54.000 -0.021 0.000 0.827 195 D CB -0.406 40.383 40.800 -0.018 0.000 0.966 195 D HN 0.261 nan 8.370 nan 0.000 0.456 196 D N -0.018 120.369 120.400 -0.022 0.000 2.117 196 D HA -0.116 4.524 4.640 0.001 0.000 0.197 196 D C 2.001 178.292 176.300 -0.016 0.000 0.987 196 D CA 0.574 54.562 54.000 -0.020 0.000 0.829 196 D CB -0.130 40.654 40.800 -0.027 0.000 0.961 196 D HN 0.141 nan 8.370 nan 0.000 0.460 197 R N 0.554 121.043 120.500 -0.018 0.000 2.075 197 R HA -0.025 4.315 4.340 0.001 0.000 0.232 197 R C 1.909 178.202 176.300 -0.011 0.000 1.126 197 R CA 1.301 57.393 56.100 -0.014 0.000 0.963 197 R CB -0.142 30.146 30.300 -0.021 0.000 0.858 197 R HN 0.098 nan 8.270 nan 0.000 0.435 198 A N 0.546 123.358 122.820 -0.013 0.000 2.121 198 A HA 0.022 4.343 4.320 0.001 0.000 0.218 198 A C 2.199 179.779 177.584 -0.007 0.000 1.154 198 A CA 1.195 53.227 52.037 -0.009 0.000 0.679 198 A CB -0.397 18.598 19.000 -0.009 0.000 0.795 198 A HN 0.524 nan 8.150 nan 0.000 0.458 199 A N 0.112 122.927 122.820 -0.008 0.000 1.892 199 A HA -0.141 4.179 4.320 0.001 0.000 0.218 199 A C 1.254 178.836 177.584 -0.004 0.000 1.188 199 A CA 1.520 53.553 52.037 -0.006 0.000 0.631 199 A CB -0.376 18.620 19.000 -0.007 0.000 0.822 199 A HN 0.503 nan 8.150 nan 0.000 0.447 200 N N -1.796 116.902 118.700 -0.003 0.000 2.443 200 N HA 0.488 5.228 4.740 0.001 0.000 0.295 200 N C 0.562 176.072 175.510 -0.000 0.000 1.076 200 N CA 1.037 54.086 53.050 -0.001 0.000 0.919 200 N CB 1.455 39.942 38.487 0.000 0.000 1.176 200 N HN 0.758 nan 8.380 nan 0.000 0.487 201 G N 2.015 110.815 108.800 0.000 0.000 2.554 201 G HA2 -0.022 3.938 3.960 0.001 0.000 0.253 201 G HA3 -0.022 3.938 3.960 0.001 0.000 0.253 201 G C 0.377 175.277 174.900 -0.001 0.000 1.172 201 G CA 0.404 45.504 45.100 0.000 0.000 0.950 201 G HN 1.416 nan 8.290 nan 0.000 0.557 202 G N -0.685 108.114 108.800 -0.001 0.000 4.362 202 G HA2 0.322 4.282 3.960 0.001 0.000 0.220 202 G HA3 0.322 4.282 3.960 0.001 0.000 0.220 202 G C -0.440 174.458 174.900 -0.002 0.000 0.795 202 G CA 1.030 46.129 45.100 -0.002 0.000 0.920 202 G HN 1.062 nan 8.290 nan 0.000 0.715 203 D N 1.432 121.832 120.400 -0.001 0.000 2.412 203 D HA 0.505 5.146 4.640 0.001 0.000 0.224 203 D C -0.381 175.920 176.300 0.002 0.000 1.093 203 D CA -1.954 52.046 54.000 0.000 0.000 0.850 203 D CB 2.260 43.060 40.800 0.001 0.000 1.046 203 D HN -0.009 nan 8.370 nan 0.000 0.507 204 P HA -0.169 nan 4.420 nan 0.000 0.217 204 P C 1.399 178.704 177.300 0.007 0.000 1.150 204 P CA 0.440 63.538 63.100 -0.002 0.000 0.832 204 P CB 0.404 32.100 31.700 -0.006 0.000 0.787 205 L N -0.097 121.133 121.223 0.012 0.000 2.056 205 L HA -0.120 4.221 4.340 0.001 0.000 0.207 205 L C 2.787 179.684 176.870 0.045 0.000 1.078 205 L CA 1.753 56.609 54.840 0.026 0.000 0.749 205 L CB -2.280 39.788 42.059 0.016 0.000 0.901 205 L HN -0.000 nan 8.230 nan 0.000 0.433 206 Q N -0.292 119.526 119.800 0.031 0.000 2.084 206 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 206 Q C 2.244 178.279 176.000 0.059 0.000 0.978 206 Q CA 1.942 57.773 55.803 0.047 0.000 0.844 206 Q CB -0.269 28.482 28.738 0.022 0.000 0.898 206 Q HN 0.432 nan 8.270 nan 0.000 0.426 207 A N 0.064 122.899 122.820 0.025 0.000 1.933 207 A HA -0.250 4.070 4.320 0.001 0.000 0.218 207 A C 2.055 179.629 177.584 -0.017 0.000 1.175 207 A CA 1.661 53.698 52.037 -0.000 0.000 0.628 207 A CB -0.717 18.276 19.000 -0.012 0.000 0.814 207 A HN 0.587 nan 8.150 nan 0.000 0.444 208 Q N -1.079 118.728 119.800 0.012 0.000 2.030 208 Q HA -0.303 4.038 4.340 0.001 0.000 0.204 208 Q C 2.022 178.031 176.000 0.015 0.000 0.986 208 Q CA 2.256 58.077 55.803 0.030 0.000 0.843 208 Q CB -0.323 28.469 28.738 0.090 0.000 0.904 208 Q HN 0.875 nan 8.270 nan 0.000 0.420 209 H N 0.337 119.387 119.070 -0.032 0.000 2.319 209 H HA -0.133 4.423 4.556 0.001 0.000 0.299 209 H C 1.401 176.677 175.328 -0.088 0.000 1.092 209 H CA 2.269 58.284 56.048 -0.055 0.000 1.302 209 H CB -0.109 29.633 29.762 -0.032 0.000 1.373 209 H HN 0.376 nan 8.280 nan 0.000 0.497 210 D N 0.200 120.545 120.400 -0.092 0.000 2.144 210 D HA -0.150 4.491 4.640 0.001 0.000 0.199 210 D C 2.417 178.613 176.300 -0.174 0.000 0.984 210 D CA 1.037 54.955 54.000 -0.137 0.000 0.834 210 D CB -0.508 40.278 40.800 -0.023 0.000 0.955 210 D HN 0.417 nan 8.370 nan 0.000 0.465 211 L N -0.017 121.090 121.223 -0.193 0.000 2.012 211 L HA -0.174 4.166 4.340 0.001 0.000 0.210 211 L C 2.147 178.839 176.870 -0.297 0.000 1.073 211 L CA 1.173 55.857 54.840 -0.261 0.000 0.748 211 L CB -0.165 41.647 42.059 -0.412 0.000 0.891 211 L HN 0.005 nan 8.230 nan 0.000 0.431 212 L N -0.164 120.803 121.223 -0.427 0.000 2.023 212 L HA -0.055 4.286 4.340 0.001 0.000 0.205 212 L C 2.640 179.359 176.870 -0.252 0.000 1.073 212 L CA 2.008 56.604 54.840 -0.407 0.000 0.745 212 L CB -0.966 40.725 42.059 -0.614 0.000 0.900 212 L HN 0.284 nan 8.230 nan 0.000 0.435 213 A N -0.947 121.633 122.820 -0.401 0.000 1.917 213 A HA -0.239 4.081 4.320 0.001 0.000 0.219 213 A C 2.153 179.608 177.584 -0.215 0.000 1.182 213 A CA 1.865 53.689 52.037 -0.355 0.000 0.633 213 A CB -0.658 18.032 19.000 -0.516 0.000 0.819 213 A HN 0.519 nan 8.150 nan 0.000 0.448 214 E N -0.676 119.421 120.200 -0.172 0.000 2.265 214 E HA -0.110 4.240 4.350 0.001 0.000 0.196 214 E C 1.246 177.702 176.600 -0.239 0.000 0.996 214 E CA 0.950 57.265 56.400 -0.142 0.000 0.832 214 E CB 0.059 29.715 29.700 -0.073 0.000 0.756 214 E HN 0.518 nan 8.360 nan 0.000 0.491 215 K N -0.871 119.331 120.400 -0.329 0.000 2.538 215 K HA 0.113 4.434 4.320 0.001 0.000 0.215 215 K C 0.290 176.435 176.600 -0.759 0.000 1.345 215 K CA 0.015 55.804 56.287 -0.830 0.000 0.985 215 K CB 1.077 32.690 32.500 -1.479 0.000 1.116 215 K HN -0.020 nan 8.250 nan 0.000 0.582 216 Q N 1.778 121.384 119.800 -0.323 0.000 2.674 216 Q HA 0.224 4.565 4.340 0.001 0.000 0.249 216 Q C -2.270 173.675 176.000 -0.092 0.000 1.011 216 Q CA -1.817 53.911 55.803 -0.125 0.000 0.734 216 Q CB 1.522 30.319 28.738 0.098 0.000 1.201 216 Q HN -0.188 nan 8.270 nan 0.000 0.498 217 P HA -0.150 nan 4.420 nan 0.000 0.225 217 P C 0.926 178.205 177.300 -0.035 0.000 1.148 217 P CA 1.087 64.149 63.100 -0.063 0.000 0.779 217 P CB 0.242 31.914 31.700 -0.047 0.000 0.780 218 S N -0.331 115.359 115.700 -0.017 0.000 2.515 218 S HA -0.052 4.418 4.470 0.001 0.000 0.231 218 S C 1.180 175.773 174.600 -0.012 0.000 0.987 218 S CA 0.192 58.391 58.200 -0.002 0.000 0.936 218 S CB -1.308 61.904 63.200 0.021 0.000 0.766 218 S HN 0.104 nan 8.310 nan 0.000 0.528 219 L N -0.368 120.823 121.223 -0.052 0.000 3.839 219 L HA -0.217 4.123 4.340 0.001 0.000 0.416 219 L C 0.171 176.998 176.870 -0.072 0.000 1.195 219 L CA 0.306 55.096 54.840 -0.083 0.000 0.946 219 L CB -2.670 39.383 42.059 -0.009 0.000 1.891 219 L HN 0.637 nan 8.230 nan 0.000 0.963 220 A N -0.728 122.050 122.820 -0.070 0.000 2.455 220 A HA 0.792 5.112 4.320 0.001 0.000 0.300 220 A C -0.420 177.162 177.584 -0.004 0.000 1.040 220 A CA -0.494 51.538 52.037 -0.009 0.000 0.697 220 A CB 0.896 19.941 19.000 0.075 0.000 1.265 220 A HN 0.062 nan 8.150 nan 0.000 0.407 221 F N 1.030 121.052 119.950 0.120 0.000 2.444 221 F HA 0.359 4.886 4.527 0.001 0.000 0.331 221 F C 0.973 176.859 175.800 0.144 0.000 1.167 221 F CA 0.271 58.364 58.000 0.155 0.000 1.262 221 F CB 0.855 39.927 39.000 0.119 0.000 1.196 221 F HN 0.319 nan 8.300 nan 0.000 0.583 222 V N 0.878 121.024 119.914 0.385 0.000 2.834 222 V HA 0.298 4.418 4.120 0.001 0.000 0.301 222 V C 0.226 176.445 176.094 0.208 0.000 1.066 222 V CA -0.604 61.855 62.300 0.265 0.000 1.052 222 V CB 1.500 33.460 31.823 0.229 0.000 1.021 222 V HN 0.873 nan 8.190 nan 0.000 0.480 223 T N 1.320 115.938 114.554 0.107 0.000 2.895 223 T HA 0.433 4.783 4.350 0.001 0.000 0.283 223 T C -2.017 172.688 174.700 0.008 0.000 1.014 223 T CA -2.046 60.044 62.100 -0.015 0.000 1.037 223 T CB 1.927 70.650 68.868 -0.242 0.000 1.006 223 T HN 0.385 nan 8.240 nan 0.000 0.468 224 P HA -0.109 nan 4.420 nan 0.000 0.215 224 P C 1.451 178.767 177.300 0.026 0.000 1.153 224 P CA 0.984 64.102 63.100 0.030 0.000 0.853 224 P CB 0.163 31.874 31.700 0.019 0.000 0.788 225 E N -1.184 119.002 120.200 -0.023 0.000 2.049 225 E HA -0.294 4.056 4.350 0.001 0.000 0.198 225 E C 1.932 178.604 176.600 0.121 0.000 1.007 225 E CA 1.323 57.728 56.400 0.008 0.000 0.809 225 E CB -0.322 29.346 29.700 -0.053 0.000 0.749 225 E HN 0.309 nan 8.360 nan 0.000 0.450 226 H N 0.265 119.370 119.070 0.058 0.000 2.352 226 H HA -0.147 4.409 4.556 0.001 0.000 0.299 226 H C 2.246 177.614 175.328 0.067 0.000 1.097 226 H CA 1.381 57.465 56.048 0.060 0.000 1.311 226 H CB -0.494 29.305 29.762 0.062 0.000 1.377 226 H HN 0.242 nan 8.280 nan 0.000 0.504 227 L N -0.614 120.714 121.223 0.175 0.000 2.056 227 L HA -0.029 4.311 4.340 0.001 0.000 0.207 227 L C 2.813 179.751 176.870 0.113 0.000 1.078 227 L CA 1.072 55.990 54.840 0.130 0.000 0.749 227 L CB -0.793 41.328 42.059 0.102 0.000 0.901 227 L HN 0.307 nan 8.230 nan 0.000 0.433 228 G N -0.250 108.608 108.800 0.096 0.000 2.469 228 G HA2 -0.237 3.723 3.960 0.001 0.000 0.220 228 G HA3 -0.237 3.723 3.960 0.001 0.000 0.220 228 G C 1.473 176.430 174.900 0.096 0.000 1.136 228 G CA 0.568 45.714 45.100 0.078 0.000 0.759 228 G HN 0.328 nan 8.290 nan 0.000 0.562 229 E N 0.149 120.424 120.200 0.125 0.000 2.106 229 E HA -0.017 4.334 4.350 0.001 0.000 0.192 229 E C 2.508 179.209 176.600 0.168 0.000 0.984 229 E CA 0.173 56.653 56.400 0.132 0.000 0.806 229 E CB -0.304 29.476 29.700 0.133 0.000 0.750 229 E HN 0.432 nan 8.360 nan 0.000 0.458 230 L N 0.903 122.227 121.223 0.169 0.000 2.012 230 L HA -0.194 4.146 4.340 0.001 0.000 0.210 230 L C 2.456 179.461 176.870 0.226 0.000 1.073 230 L CA 1.060 56.032 54.840 0.219 0.000 0.748 230 L CB -0.240 41.932 42.059 0.188 0.000 0.891 230 L HN -0.010 nan 8.230 nan 0.000 0.431 231 V N 0.111 120.111 119.914 0.142 0.000 2.252 231 V HA -0.383 3.737 4.120 0.001 0.000 0.249 231 V C 2.461 178.612 176.094 0.095 0.000 1.056 231 V CA 2.022 64.379 62.300 0.094 0.000 1.022 231 V CB -0.492 31.366 31.823 0.058 0.000 0.641 231 V HN 0.420 nan 8.190 nan 0.000 0.445 232 L N -1.161 120.124 121.223 0.104 0.000 1.971 232 L HA -0.254 4.086 4.340 0.001 0.000 0.215 232 L C 2.414 179.340 176.870 0.093 0.000 1.072 232 L CA 2.487 57.379 54.840 0.086 0.000 0.758 232 L CB -0.532 41.576 42.059 0.082 0.000 0.889 232 L HN 0.407 nan 8.230 nan 0.000 0.433 233 F N 0.618 120.606 119.950 0.063 0.000 2.048 233 F HA -0.371 4.157 4.527 0.001 0.000 0.296 233 F C 2.277 178.114 175.800 0.062 0.000 1.109 233 F CA 2.204 60.251 58.000 0.080 0.000 1.214 233 F CB -0.487 38.587 39.000 0.123 0.000 0.963 233 F HN -0.011 nan 8.300 nan 0.000 0.491 234 L N -0.807 120.469 121.223 0.088 0.000 2.127 234 L HA -0.305 4.036 4.340 0.001 0.000 0.211 234 L C 2.435 179.207 176.870 -0.164 0.000 1.089 234 L CA 1.192 55.986 54.840 -0.076 0.000 0.757 234 L CB -0.927 41.102 42.059 -0.050 0.000 0.899 234 L HN 0.339 nan 8.230 nan 0.000 0.434 235 C N -0.644 118.613 119.300 -0.072 0.000 2.456 235 C HA -0.008 4.452 4.460 0.001 0.000 0.279 235 C C 1.971 177.000 174.990 0.066 0.000 1.427 235 C CA 0.037 59.077 59.018 0.037 0.000 1.778 235 C CB -1.255 26.562 27.740 0.129 0.000 1.842 235 C HN 0.588 nan 8.230 nan 0.000 0.531 236 S N 0.767 116.393 115.700 -0.125 0.000 2.634 236 S HA 0.149 4.619 4.470 0.001 0.000 0.261 236 S C 0.966 175.501 174.600 -0.108 0.000 1.271 236 S CA -0.147 57.976 58.200 -0.128 0.000 0.985 236 S CB 0.583 63.633 63.200 -0.250 0.000 0.968 236 S HN 0.329 nan 8.310 nan 0.000 0.568 237 E N 0.708 120.878 120.200 -0.051 0.000 2.209 237 E HA -0.119 4.232 4.350 0.001 0.000 0.196 237 E C 2.085 178.633 176.600 -0.087 0.000 0.993 237 E CA 1.327 57.712 56.400 -0.025 0.000 0.819 237 E CB -0.749 28.951 29.700 -0.001 0.000 0.745 237 E HN 0.786 nan 8.360 nan 0.000 0.477 238 A N 0.081 122.787 122.820 -0.191 0.000 2.119 238 A HA 0.035 4.355 4.320 0.001 0.000 0.217 238 A C 2.164 179.631 177.584 -0.196 0.000 1.153 238 A CA 1.224 53.171 52.037 -0.149 0.000 0.692 238 A CB -0.249 18.684 19.000 -0.112 0.000 0.799 238 A HN 0.251 nan 8.150 nan 0.000 0.458 239 G N -0.183 108.389 108.800 -0.380 0.000 3.042 239 G HA2 0.117 4.077 3.960 0.001 0.000 0.212 239 G HA3 0.117 4.077 3.960 0.001 0.000 0.212 239 G C 1.556 176.370 174.900 -0.144 0.000 1.166 239 G CA 0.955 45.910 45.100 -0.241 0.000 0.767 239 G HN 0.677 nan 8.290 nan 0.000 0.546 240 S N 0.457 116.097 115.700 -0.101 0.000 2.383 240 S HA -0.133 4.337 4.470 0.001 0.000 0.229 240 S C 1.759 176.314 174.600 -0.074 0.000 1.030 240 S CA 0.991 59.139 58.200 -0.086 0.000 1.002 240 S CB -0.091 63.088 63.200 -0.034 0.000 0.829 240 S HN 0.289 nan 8.310 nan 0.000 0.467 241 Q N 0.925 120.706 119.800 -0.032 0.000 2.220 241 Q HA 0.371 4.711 4.340 0.001 0.000 0.205 241 Q C -0.329 175.667 176.000 -0.006 0.000 0.865 241 Q CA -0.045 55.749 55.803 -0.015 0.000 0.960 241 Q CB 0.342 29.089 28.738 0.015 0.000 1.097 241 Q HN 0.442 nan 8.270 nan 0.000 0.493 242 V N 2.588 122.478 119.914 -0.040 0.000 2.387 242 V HA 0.190 4.311 4.120 0.001 0.000 0.260 242 V C 0.257 176.249 176.094 -0.170 0.000 1.054 242 V CA 0.151 62.386 62.300 -0.107 0.000 0.967 242 V CB -0.021 31.654 31.823 -0.248 0.000 1.036 242 V HN 0.126 nan 8.190 nan 0.000 0.481 243 R N 3.471 123.895 120.500 -0.128 0.000 2.515 243 R HA 0.548 4.888 4.340 0.001 0.000 0.291 243 R C 0.797 177.033 176.300 -0.107 0.000 1.046 243 R CA -0.231 55.795 56.100 -0.124 0.000 0.914 243 R CB 1.857 32.105 30.300 -0.088 0.000 1.191 243 R HN 0.878 nan 8.270 nan 0.000 0.435 244 G N 1.313 110.037 108.800 -0.125 0.000 2.153 244 G HA2 -0.300 3.661 3.960 0.001 0.000 0.252 244 G HA3 -0.300 3.661 3.960 0.001 0.000 0.252 244 G C 0.065 174.908 174.900 -0.094 0.000 0.994 244 G CA 0.302 45.344 45.100 -0.096 0.000 0.698 244 G HN 0.788 nan 8.290 nan 0.000 0.521 245 A N -0.492 122.236 122.820 -0.153 0.000 2.293 245 A HA 0.953 5.273 4.320 0.001 0.000 0.302 245 A C 0.489 177.989 177.584 -0.140 0.000 1.119 245 A CA 0.470 52.433 52.037 -0.123 0.000 0.823 245 A CB 1.412 20.282 19.000 -0.216 0.000 1.097 245 A HN 2.027 nan 8.150 nan 0.000 0.491 246 A N 1.518 124.343 122.820 0.008 0.000 2.399 246 A HA 0.553 4.873 4.320 0.001 0.000 0.327 246 A C -1.391 176.324 177.584 0.218 0.000 1.367 246 A CA -0.295 51.759 52.037 0.028 0.000 0.842 246 A CB -0.004 18.982 19.000 -0.024 0.000 1.142 246 A HN 0.660 nan 8.150 nan 0.000 0.495 247 W N 3.403 124.670 121.300 -0.056 0.000 2.361 247 W HA 0.361 5.021 4.660 0.001 0.000 0.309 247 W C -0.063 176.416 176.519 -0.067 0.000 1.122 247 W CA -1.272 56.041 57.345 -0.053 0.000 1.208 247 W CB 0.962 30.400 29.460 -0.035 0.000 1.246 247 W HN 0.742 nan 8.180 nan 0.000 0.490 248 N N 1.923 120.673 118.700 0.084 0.000 2.456 248 N HA 0.461 5.202 4.740 0.001 0.000 0.288 248 N C -1.301 174.207 175.510 -0.004 0.000 1.059 248 N CA -0.528 52.521 53.050 -0.002 0.000 0.946 248 N CB 1.949 40.400 38.487 -0.059 0.000 1.150 248 N HN 0.067 nan 8.380 nan 0.000 0.479 249 V N 1.790 121.707 119.914 0.005 0.000 2.380 249 V HA 0.264 4.384 4.120 0.001 0.000 0.286 249 V C -0.613 175.499 176.094 0.030 0.000 1.015 249 V CA -0.583 61.730 62.300 0.022 0.000 0.834 249 V CB 0.865 32.724 31.823 0.060 0.000 1.009 249 V HN 0.956 nan 8.190 nan 0.000 0.428 250 D N 2.353 122.779 120.400 0.043 0.000 2.619 250 D HA 0.108 4.748 4.640 0.001 0.000 0.300 250 D C 1.135 177.520 176.300 0.141 0.000 1.502 250 D CA 0.307 54.352 54.000 0.076 0.000 0.865 250 D CB -0.133 40.670 40.800 0.004 0.000 1.343 250 D HN 0.808 nan 8.370 nan 0.000 0.447 251 G N 0.600 109.458 108.800 0.098 0.000 2.416 251 G HA2 0.056 4.016 3.960 0.001 0.000 0.301 251 G HA3 0.056 4.016 3.960 0.001 0.000 0.301 251 G C 1.319 176.259 174.900 0.067 0.000 0.985 251 G CA 1.130 46.276 45.100 0.078 0.000 0.934 251 G HN 1.546 nan 8.290 nan 0.000 0.513 252 G N -2.195 106.646 108.800 0.068 0.000 2.194 252 G HA2 -0.336 3.624 3.960 0.001 0.000 0.236 252 G HA3 -0.336 3.624 3.960 0.001 0.000 0.236 252 G C 1.301 176.265 174.900 0.107 0.000 0.987 252 G CA 0.872 46.006 45.100 0.056 0.000 0.635 252 G HN 1.036 nan 8.290 nan 0.000 0.520 253 W N 1.186 122.439 121.300 -0.078 0.000 2.302 253 W HA -0.044 4.617 4.660 0.001 0.000 0.320 253 W C 2.094 178.558 176.519 -0.091 0.000 1.241 253 W CA 2.098 59.380 57.345 -0.105 0.000 1.264 253 W CB -0.707 28.651 29.460 -0.171 0.000 1.154 253 W HN 0.316 nan 8.180 nan 0.000 0.483 254 L N 0.573 121.947 121.223 0.253 0.000 2.478 254 L HA -0.035 4.306 4.340 0.001 0.000 0.223 254 L C 2.560 179.473 176.870 0.071 0.000 1.140 254 L CA 0.679 55.599 54.840 0.134 0.000 0.842 254 L CB -1.048 41.023 42.059 0.021 0.000 0.953 254 L HN -0.088 nan 8.230 nan 0.000 0.452 255 A N 0.076 122.929 122.820 0.056 0.000 2.066 255 A HA -0.090 4.231 4.320 0.001 0.000 0.218 255 A C 1.188 178.784 177.584 0.019 0.000 1.157 255 A CA 0.588 52.638 52.037 0.022 0.000 0.670 255 A CB -0.205 18.801 19.000 0.010 0.000 0.804 255 A HN 0.562 nan 8.150 nan 0.000 0.453 256 Q N 0.000 119.816 119.800 0.026 0.000 2.315 256 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 256 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 256 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481