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 3o0f_1_A DATA FIRST_RESID 7 DATA SEQUENCE AEPPAQGWDI HCHTVFSDGT ETPRTLVEQA RKLGLHGVAI ADHDTTAGWD DATA SEQUENCE EATEASEEIG LPLLLGTEIT AVDEDVSVHX LAFQYDPSNE HISSXFANTR DATA SEQUENCE AARLRRTKRX VERLSQDFPI TWDDVLAQVK EGERTTIGRP HIADALVAAG DATA SEQUENCE VYETRSDAFA DAVSAKSKYY IPTPSPSTHE VIAAVKGAGG VVVAAHAGDP DATA SEQUENCE QRNRRLLSDE QLDAXIADGL DGLEVWHRGN PPEQRERLLT IAARHDLLVT DATA SEQUENCE GGSDWHGKGK PNGLGENLTD DDTVREILCR GVDLIGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.720 177.584 0.227 0.000 1.274 7 A CA 0.000 52.171 52.037 0.224 0.000 0.836 7 A CB 0.000 19.212 19.000 0.354 0.000 0.831 8 E N 0.459 120.655 120.200 -0.008 0.000 2.336 8 E HA 0.835 5.187 4.350 0.003 0.000 0.267 8 E C -3.237 172.796 176.600 -0.945 0.000 0.906 8 E CA -1.937 54.271 56.400 -0.321 0.000 0.781 8 E CB 1.013 30.597 29.700 -0.193 0.000 1.261 8 E HN 0.662 nan 8.360 nan 0.000 0.436 9 P HA 0.219 nan 4.420 nan 0.000 0.268 9 P C -2.321 174.533 177.300 -0.742 0.000 1.204 9 P CA -0.760 61.401 63.100 -1.566 0.000 0.768 9 P CB -0.019 31.160 31.700 -0.868 0.000 0.842 10 P HA 0.059 nan 4.420 nan 0.000 0.271 10 P C 0.181 177.356 177.300 -0.209 0.000 1.216 10 P CA -0.067 62.870 63.100 -0.272 0.000 0.776 10 P CB 0.800 32.408 31.700 -0.154 0.000 0.881 11 A N 2.754 125.482 122.820 -0.154 0.000 2.072 11 A HA -0.022 4.300 4.320 0.003 0.000 0.216 11 A C 0.996 178.502 177.584 -0.130 0.000 1.156 11 A CA 0.891 52.852 52.037 -0.126 0.000 0.701 11 A CB -0.264 18.680 19.000 -0.094 0.000 0.816 11 A HN 0.701 nan 8.150 nan 0.000 0.458 12 Q N -2.266 117.447 119.800 -0.145 0.000 2.421 12 Q HA 0.619 4.961 4.340 0.003 0.000 0.280 12 Q C -0.134 175.694 176.000 -0.287 0.000 1.085 12 Q CA -0.328 55.317 55.803 -0.264 0.000 0.807 12 Q CB 1.498 30.079 28.738 -0.262 0.000 1.405 12 Q HN 0.760 nan 8.270 nan 0.000 0.419 13 G N 0.161 108.661 108.800 -0.500 0.000 2.366 13 G HA2 0.178 4.139 3.960 0.003 0.000 0.190 13 G HA3 0.178 4.139 3.960 0.003 0.000 0.190 13 G C -2.237 172.672 174.900 0.015 0.000 1.299 13 G CA -0.788 44.254 45.100 -0.096 0.000 1.056 13 G HN 0.450 nan 8.290 nan 0.000 0.468 14 W N 0.928 122.163 121.300 -0.109 0.000 2.666 14 W HA 0.652 5.314 4.660 0.003 0.000 0.334 14 W C -0.938 175.547 176.519 -0.057 0.000 1.051 14 W CA -0.530 56.769 57.345 -0.077 0.000 1.224 14 W CB 1.817 31.235 29.460 -0.069 0.000 1.405 14 W HN 0.422 nan 8.180 nan 0.000 0.513 15 D N 3.602 124.088 120.400 0.144 0.000 2.396 15 D HA 0.175 4.817 4.640 0.003 0.000 0.225 15 D C 0.554 176.960 176.300 0.176 0.000 1.121 15 D CA -0.240 53.834 54.000 0.124 0.000 0.853 15 D CB 0.563 41.377 40.800 0.025 0.000 1.043 15 D HN 0.485 nan 8.370 nan 0.000 0.500 16 I N 1.036 121.731 120.570 0.208 0.000 3.891 16 I HA 0.300 4.472 4.170 0.003 0.000 0.331 16 I C -0.185 176.142 176.117 0.351 0.000 1.406 16 I CA -0.317 61.097 61.300 0.190 0.000 1.139 16 I CB -0.037 37.909 38.000 -0.091 0.000 1.056 16 I HN 0.263 nan 8.210 nan 0.000 0.399 17 H N 1.181 120.386 119.070 0.225 0.000 2.569 17 H HA 0.533 5.090 4.556 0.003 0.000 0.247 17 H C -1.390 174.048 175.328 0.182 0.000 1.346 17 H CA -0.605 55.577 56.048 0.222 0.000 1.502 17 H CB 0.737 30.682 29.762 0.306 0.000 1.512 17 H HN 0.401 nan 8.280 nan 0.000 0.502 18 C N 3.625 123.081 119.300 0.260 0.000 2.482 18 C HA 0.377 4.839 4.460 0.003 0.000 0.317 18 C C -0.329 174.687 174.990 0.043 0.000 1.197 18 C CA -0.841 58.343 59.018 0.276 0.000 1.432 18 C CB 0.926 28.832 27.740 0.277 0.000 2.062 18 C HN 0.775 nan 8.230 nan 0.000 0.471 19 H N 0.920 120.060 119.070 0.117 0.000 2.533 19 H HA 0.702 5.260 4.556 0.003 0.000 0.343 19 H C 0.151 175.501 175.328 0.038 0.000 1.160 19 H CA 0.075 56.093 56.048 -0.050 0.000 1.218 19 H CB 2.459 31.931 29.762 -0.483 0.000 1.566 19 H HN 0.793 nan 8.280 nan 0.000 0.522 20 T N -2.883 111.797 114.554 0.211 0.000 2.742 20 T HA 0.193 4.544 4.350 0.003 0.000 0.282 20 T C 1.460 176.249 174.700 0.150 0.000 1.025 20 T CA -0.210 62.008 62.100 0.197 0.000 1.020 20 T CB 0.564 69.626 68.868 0.322 0.000 1.317 20 T HN 0.291 nan 8.240 nan 0.000 0.538 21 V N -1.290 118.664 119.914 0.068 0.000 2.688 21 V HA 0.012 4.134 4.120 0.003 0.000 0.256 21 V C 1.976 178.006 176.094 -0.106 0.000 1.084 21 V CA 1.358 63.630 62.300 -0.045 0.000 1.103 21 V CB -1.746 29.970 31.823 -0.178 0.000 0.688 21 V HN 0.733 nan 8.190 nan 0.000 0.480 22 F N 1.908 121.927 119.950 0.115 0.000 2.641 22 F HA 0.064 4.593 4.527 0.003 0.000 0.298 22 F C 2.012 177.892 175.800 0.133 0.000 1.146 22 F CA 1.066 59.128 58.000 0.103 0.000 1.464 22 F CB -0.264 38.791 39.000 0.090 0.000 1.101 22 F HN 0.533 nan 8.300 nan 0.000 0.585 23 S N -1.053 114.837 115.700 0.316 0.000 3.733 23 S HA 0.108 4.580 4.470 0.003 0.000 0.178 23 S C 0.741 175.570 174.600 0.381 0.000 1.032 23 S CA 0.140 58.556 58.200 0.359 0.000 1.191 23 S CB -0.127 63.355 63.200 0.469 0.000 1.657 23 S HN 0.134 nan 8.310 nan 0.000 0.863 24 D N 1.643 122.238 120.400 0.325 0.000 2.440 24 D HA 0.322 4.964 4.640 0.003 0.000 0.216 24 D C 0.802 177.174 176.300 0.120 0.000 1.150 24 D CA 0.029 54.105 54.000 0.128 0.000 0.832 24 D CB -0.272 40.570 40.800 0.070 0.000 0.992 24 D HN 0.582 nan 8.370 nan 0.000 0.502 25 G N 0.001 108.858 108.800 0.095 0.000 2.562 25 G HA2 0.367 4.328 3.960 0.003 0.000 0.275 25 G HA3 0.367 4.328 3.960 0.003 0.000 0.275 25 G C 0.900 175.755 174.900 -0.075 0.000 1.196 25 G CA 0.079 45.150 45.100 -0.049 0.000 0.908 25 G HN 0.144 nan 8.290 nan 0.000 0.524 26 T N -2.726 111.723 114.554 -0.175 0.000 3.040 26 T HA 0.283 4.635 4.350 0.003 0.000 0.250 26 T C 0.299 174.952 174.700 -0.078 0.000 1.058 26 T CA 0.093 62.123 62.100 -0.117 0.000 0.988 26 T CB 0.294 69.086 68.868 -0.126 0.000 0.993 26 T HN 0.337 nan 8.240 nan 0.000 0.519 27 E N 2.253 122.407 120.200 -0.076 0.000 2.320 27 E HA 0.446 4.797 4.350 0.003 0.000 0.264 27 E C -0.152 176.520 176.600 0.121 0.000 0.923 27 E CA -0.544 55.887 56.400 0.051 0.000 0.796 27 E CB 1.673 31.478 29.700 0.176 0.000 1.262 27 E HN 0.415 nan 8.360 nan 0.000 0.428 28 T N -2.203 112.439 114.554 0.147 0.000 2.828 28 T HA 0.224 4.576 4.350 0.003 0.000 0.290 28 T C -1.890 172.954 174.700 0.240 0.000 1.019 28 T CA -1.482 60.723 62.100 0.174 0.000 1.031 28 T CB 0.919 69.868 68.868 0.135 0.000 1.001 28 T HN -0.001 nan 8.240 nan 0.000 0.531 29 P HA -0.092 nan 4.420 nan 0.000 0.216 29 P C 1.701 179.086 177.300 0.142 0.000 1.153 29 P CA 0.985 64.215 63.100 0.218 0.000 0.858 29 P CB 0.028 31.854 31.700 0.211 0.000 0.789 30 R N -0.765 119.812 120.500 0.128 0.000 2.083 30 R HA -0.117 4.225 4.340 0.003 0.000 0.237 30 R C 1.934 178.278 176.300 0.075 0.000 1.137 30 R CA 2.197 58.346 56.100 0.082 0.000 0.951 30 R CB -1.026 29.320 30.300 0.076 0.000 0.851 30 R HN 0.081 nan 8.270 nan 0.000 0.434 31 T N 1.725 116.347 114.554 0.113 0.000 2.746 31 T HA -0.156 4.196 4.350 0.003 0.000 0.267 31 T C 1.648 176.403 174.700 0.092 0.000 1.039 31 T CA 1.316 63.489 62.100 0.122 0.000 1.142 31 T CB -0.272 68.704 68.868 0.180 0.000 0.866 31 T HN 0.211 nan 8.240 nan 0.000 0.444 32 L N 1.407 122.706 121.223 0.127 0.000 2.012 32 L HA -0.073 4.269 4.340 0.003 0.000 0.210 32 L C 2.377 179.168 176.870 -0.132 0.000 1.073 32 L CA 1.685 56.490 54.840 -0.058 0.000 0.748 32 L CB -0.808 41.302 42.059 0.085 0.000 0.891 32 L HN 0.083 nan 8.230 nan 0.000 0.431 33 V N -0.245 119.637 119.914 -0.054 0.000 2.358 33 V HA -0.241 3.880 4.120 0.003 0.000 0.246 33 V C 2.548 178.588 176.094 -0.089 0.000 1.047 33 V CA 1.979 64.231 62.300 -0.080 0.000 1.035 33 V CB -0.668 31.127 31.823 -0.048 0.000 0.658 33 V HN 0.500 nan 8.190 nan 0.000 0.452 34 E N -0.230 119.938 120.200 -0.054 0.000 2.051 34 E HA -0.271 4.081 4.350 0.003 0.000 0.192 34 E C 2.366 178.923 176.600 -0.072 0.000 0.991 34 E CA 1.492 57.862 56.400 -0.049 0.000 0.799 34 E CB -0.137 29.554 29.700 -0.015 0.000 0.748 34 E HN 0.665 nan 8.360 nan 0.000 0.449 35 Q N 0.015 119.761 119.800 -0.091 0.000 2.079 35 Q HA -0.102 4.240 4.340 0.003 0.000 0.200 35 Q C 2.256 178.151 176.000 -0.176 0.000 0.974 35 Q CA 1.094 56.823 55.803 -0.123 0.000 0.840 35 Q CB -0.126 28.526 28.738 -0.143 0.000 0.898 35 Q HN 0.212 nan 8.270 nan 0.000 0.430 36 A N 1.443 124.129 122.820 -0.223 0.000 1.908 36 A HA -0.243 4.079 4.320 0.003 0.000 0.218 36 A C 2.052 179.530 177.584 -0.177 0.000 1.181 36 A CA 1.598 53.498 52.037 -0.228 0.000 0.627 36 A CB -0.532 18.322 19.000 -0.244 0.000 0.818 36 A HN 0.220 nan 8.150 nan 0.000 0.445 37 R N -0.180 120.231 120.500 -0.150 0.000 2.073 37 R HA -0.139 4.203 4.340 0.003 0.000 0.234 37 R C 2.108 178.350 176.300 -0.097 0.000 1.134 37 R CA 1.861 57.888 56.100 -0.123 0.000 0.952 37 R CB -0.257 29.981 30.300 -0.104 0.000 0.850 37 R HN 0.514 nan 8.270 nan 0.000 0.433 38 K N 0.166 120.514 120.400 -0.087 0.000 2.211 38 K HA -0.120 4.202 4.320 0.003 0.000 0.204 38 K C 1.737 178.296 176.600 -0.070 0.000 1.047 38 K CA 1.092 57.339 56.287 -0.067 0.000 0.935 38 K CB -0.028 32.439 32.500 -0.055 0.000 0.728 38 K HN 0.269 nan 8.250 nan 0.000 0.452 39 L N -0.381 120.787 121.223 -0.092 0.000 2.591 39 L HA 0.099 4.440 4.340 0.003 0.000 0.228 39 L C 0.976 177.794 176.870 -0.087 0.000 1.133 39 L CA 0.246 55.032 54.840 -0.090 0.000 0.880 39 L CB 0.016 42.005 42.059 -0.117 0.000 1.033 39 L HN 0.421 nan 8.230 nan 0.000 0.450 40 G N 0.530 109.281 108.800 -0.081 0.000 2.136 40 G HA2 -0.261 3.701 3.960 0.003 0.000 0.242 40 G HA3 -0.261 3.701 3.960 0.003 0.000 0.242 40 G C 0.248 175.108 174.900 -0.068 0.000 0.989 40 G CA -0.232 44.834 45.100 -0.057 0.000 0.682 40 G HN 0.224 nan 8.290 nan 0.000 0.522 41 L N -0.446 120.700 121.223 -0.127 0.000 2.452 41 L HA 0.292 4.634 4.340 0.003 0.000 0.267 41 L C 1.797 178.572 176.870 -0.159 0.000 1.188 41 L CA -0.425 54.298 54.840 -0.196 0.000 0.821 41 L CB 0.350 42.274 42.059 -0.225 0.000 1.102 41 L HN 0.283 nan 8.230 nan 0.000 0.470 42 H N 0.704 119.550 119.070 -0.372 0.000 2.535 42 H HA 0.157 4.715 4.556 0.003 0.000 0.273 42 H C 0.869 175.539 175.328 -1.096 0.000 0.983 42 H CA 0.074 55.805 56.048 -0.527 0.000 1.238 42 H CB 0.570 30.143 29.762 -0.315 0.000 1.412 42 H HN 0.767 nan 8.280 nan 0.000 0.562 43 G N -0.254 107.798 108.800 -1.247 0.000 2.441 43 G HA2 0.386 4.348 3.960 0.003 0.000 0.294 43 G HA3 0.386 4.348 3.960 0.003 0.000 0.294 43 G C -2.043 172.442 174.900 -0.692 0.000 1.393 43 G CA -0.331 43.828 45.100 -1.568 0.000 0.796 43 G HN 0.067 nan 8.290 nan 0.000 0.494 44 V N -1.046 118.669 119.914 -0.332 0.000 3.188 44 V HA 0.923 5.045 4.120 0.003 0.000 0.305 44 V C -0.779 175.398 176.094 0.138 0.000 1.232 44 V CA 0.017 62.301 62.300 -0.028 0.000 1.043 44 V CB 2.108 33.856 31.823 -0.124 0.000 1.068 44 V HN 2.152 nan 8.190 nan 0.000 0.439 45 A N 3.707 126.613 122.820 0.142 0.000 2.386 45 A HA 0.825 5.147 4.320 0.003 0.000 0.311 45 A C -0.930 176.725 177.584 0.120 0.000 1.068 45 A CA -0.582 51.541 52.037 0.144 0.000 0.743 45 A CB 1.388 20.524 19.000 0.227 0.000 1.258 45 A HN 1.013 nan 8.150 nan 0.000 0.429 46 I N 1.489 122.104 120.570 0.075 0.000 2.428 46 I HA 0.555 4.726 4.170 0.003 0.000 0.289 46 I C 0.507 176.675 176.117 0.086 0.000 1.019 46 I CA -0.016 61.332 61.300 0.080 0.000 1.351 46 I CB 1.577 39.620 38.000 0.071 0.000 1.412 46 I HN 0.709 nan 8.210 nan 0.000 0.513 47 A N 6.104 128.909 122.820 -0.024 0.000 3.106 47 A HA 0.269 4.591 4.320 0.003 0.000 0.227 47 A C -0.448 176.926 177.584 -0.349 0.000 0.920 47 A CA -0.593 51.349 52.037 -0.158 0.000 1.088 47 A CB -0.270 18.604 19.000 -0.210 0.000 1.233 47 A HN 0.696 nan 8.150 nan 0.000 0.503 48 D N 1.192 121.507 120.400 -0.141 0.000 2.378 48 D HA 0.032 4.673 4.640 0.003 0.000 0.238 48 D C -0.155 176.091 176.300 -0.090 0.000 1.180 48 D CA 0.578 54.545 54.000 -0.055 0.000 0.895 48 D CB 0.418 41.298 40.800 0.135 0.000 1.192 48 D HN 0.451 nan 8.370 nan 0.000 0.438 49 H N 1.908 121.062 119.070 0.140 0.000 2.975 49 H HA -0.047 4.511 4.556 0.003 0.000 0.303 49 H C 0.253 175.495 175.328 -0.143 0.000 1.023 49 H CA 0.362 56.422 56.048 0.020 0.000 1.473 49 H CB 0.332 30.144 29.762 0.082 0.000 1.498 49 H HN 0.424 nan 8.280 nan 0.000 0.549 50 D N 1.753 122.001 120.400 -0.254 0.000 2.751 50 D HA -0.185 4.457 4.640 0.003 0.000 0.233 50 D C 0.092 175.957 176.300 -0.724 0.000 1.149 50 D CA 1.258 54.913 54.000 -0.574 0.000 0.682 50 D CB -0.926 39.767 40.800 -0.178 0.000 1.068 50 D HN 0.571 nan 8.370 nan 0.000 0.429 51 T N -1.863 112.258 114.554 -0.721 0.000 2.830 51 T HA 0.422 4.774 4.350 0.003 0.000 0.322 51 T C 0.283 174.749 174.700 -0.391 0.000 1.501 51 T CA 0.138 61.995 62.100 -0.405 0.000 1.036 51 T CB 1.701 70.490 68.868 -0.132 0.000 1.379 51 T HN -0.028 nan 8.240 nan 0.000 0.493 52 T N 0.132 114.423 114.554 -0.439 0.000 3.182 52 T HA 0.488 4.840 4.350 0.003 0.000 0.277 52 T C 1.775 176.136 174.700 -0.566 0.000 1.013 52 T CA 0.489 62.026 62.100 -0.939 0.000 0.900 52 T CB 0.145 68.129 68.868 -1.473 0.000 1.098 52 T HN 0.648 nan 8.240 nan 0.000 0.543 53 A N 1.489 124.109 122.820 -0.333 0.000 2.019 53 A HA 0.324 4.646 4.320 0.003 0.000 0.219 53 A C 2.317 179.410 177.584 -0.819 0.000 1.164 53 A CA 1.241 53.060 52.037 -0.363 0.000 0.644 53 A CB -1.102 17.845 19.000 -0.089 0.000 0.805 53 A HN 0.632 nan 8.150 nan 0.000 0.449 54 G N -2.756 105.515 108.800 -0.882 0.000 2.985 54 G HA2 0.085 4.047 3.960 0.003 0.000 0.209 54 G HA3 0.085 4.047 3.960 0.003 0.000 0.209 54 G C 0.927 175.754 174.900 -0.122 0.000 1.165 54 G CA 0.183 44.754 45.100 -0.882 0.000 0.776 54 G HN 0.495 nan 8.290 nan 0.000 0.541 55 W N 1.568 122.701 121.300 -0.278 0.000 2.333 55 W HA 0.005 4.667 4.660 0.003 0.000 0.316 55 W C 1.889 178.340 176.519 -0.114 0.000 1.215 55 W CA 0.964 58.218 57.345 -0.151 0.000 1.278 55 W CB -0.574 28.808 29.460 -0.129 0.000 1.154 55 W HN 0.167 nan 8.180 nan 0.000 0.486 56 D N -0.222 120.248 120.400 0.117 0.000 2.116 56 D HA -0.186 4.455 4.640 0.003 0.000 0.193 56 D C 1.897 178.217 176.300 0.033 0.000 0.998 56 D CA 1.772 55.806 54.000 0.055 0.000 0.836 56 D CB -0.625 40.196 40.800 0.034 0.000 0.951 56 D HN 0.307 nan 8.370 nan 0.000 0.449 57 E N 0.432 120.643 120.200 0.019 0.000 2.058 57 E HA -0.167 4.185 4.350 0.003 0.000 0.194 57 E C 2.111 178.741 176.600 0.051 0.000 0.997 57 E CA 1.077 57.511 56.400 0.057 0.000 0.801 57 E CB -0.095 29.678 29.700 0.121 0.000 0.746 57 E HN 0.218 nan 8.360 nan 0.000 0.450 58 A N 0.887 123.729 122.820 0.036 0.000 1.902 58 A HA -0.182 4.140 4.320 0.003 0.000 0.217 58 A C 2.399 179.973 177.584 -0.016 0.000 1.181 58 A CA 1.955 54.000 52.037 0.015 0.000 0.623 58 A CB -0.880 18.112 19.000 -0.014 0.000 0.818 58 A HN 0.185 nan 8.150 nan 0.000 0.443 59 T N 0.076 114.615 114.554 -0.025 0.000 2.708 59 T HA -0.152 4.200 4.350 0.003 0.000 0.266 59 T C 1.764 176.456 174.700 -0.013 0.000 1.037 59 T CA 1.718 63.798 62.100 -0.033 0.000 1.146 59 T CB -0.304 68.547 68.868 -0.028 0.000 0.865 59 T HN 0.666 nan 8.240 nan 0.000 0.435 60 E N 1.108 121.311 120.200 0.005 0.000 2.058 60 E HA -0.108 4.244 4.350 0.003 0.000 0.194 60 E C 2.588 179.191 176.600 0.006 0.000 0.997 60 E CA 1.073 57.479 56.400 0.010 0.000 0.801 60 E CB -0.273 29.441 29.700 0.024 0.000 0.746 60 E HN 0.480 nan 8.360 nan 0.000 0.450 61 A N 0.993 123.819 122.820 0.011 0.000 1.883 61 A HA -0.250 4.072 4.320 0.003 0.000 0.217 61 A C 2.286 179.860 177.584 -0.016 0.000 1.186 61 A CA 1.951 53.992 52.037 0.006 0.000 0.624 61 A CB -0.822 18.189 19.000 0.019 0.000 0.822 61 A HN 0.254 nan 8.150 nan 0.000 0.444 62 S N -0.533 115.151 115.700 -0.027 0.000 2.370 62 S HA -0.227 4.244 4.470 0.003 0.000 0.226 62 S C 1.884 176.460 174.600 -0.041 0.000 1.033 62 S CA 1.888 60.060 58.200 -0.046 0.000 1.011 62 S CB -0.362 62.807 63.200 -0.052 0.000 0.852 62 S HN 0.661 nan 8.310 nan 0.000 0.457 63 E N 0.173 120.356 120.200 -0.027 0.000 2.072 63 E HA -0.081 4.270 4.350 0.003 0.000 0.190 63 E C 2.295 178.883 176.600 -0.020 0.000 0.982 63 E CA 1.176 57.563 56.400 -0.022 0.000 0.803 63 E CB -0.221 29.471 29.700 -0.014 0.000 0.755 63 E HN 0.621 nan 8.360 nan 0.000 0.453 64 E N 0.652 120.843 120.200 -0.015 0.000 2.072 64 E HA -0.130 4.221 4.350 0.003 0.000 0.191 64 E C 1.811 178.399 176.600 -0.019 0.000 0.985 64 E CA 0.957 57.350 56.400 -0.012 0.000 0.801 64 E CB -0.289 29.409 29.700 -0.003 0.000 0.750 64 E HN 0.375 nan 8.360 nan 0.000 0.452 65 I N -0.440 120.114 120.570 -0.027 0.000 3.030 65 I HA 0.278 4.450 4.170 0.003 0.000 0.270 65 I C 1.708 177.796 176.117 -0.048 0.000 1.211 65 I CA 0.708 61.987 61.300 -0.036 0.000 1.479 65 I CB 0.261 38.237 38.000 -0.039 0.000 1.105 65 I HN 0.508 nan 8.210 nan 0.000 0.447 66 G N 2.368 111.137 108.800 -0.052 0.000 2.370 66 G HA2 -0.213 3.749 3.960 0.003 0.000 0.268 66 G HA3 -0.213 3.749 3.960 0.003 0.000 0.268 66 G C -0.609 174.238 174.900 -0.089 0.000 1.122 66 G CA -0.243 44.821 45.100 -0.061 0.000 0.963 66 G HN 0.189 nan 8.290 nan 0.000 0.500 67 L N 0.560 121.719 121.223 -0.107 0.000 2.406 67 L HA 0.745 5.086 4.340 0.003 0.000 0.272 67 L C -2.274 174.488 176.870 -0.180 0.000 0.980 67 L CA -2.171 52.569 54.840 -0.167 0.000 0.831 67 L CB 1.862 43.812 42.059 -0.183 0.000 1.253 67 L HN -0.054 nan 8.230 nan 0.000 0.406 68 P HA 0.141 nan 4.420 nan 0.000 0.265 68 P C -1.443 175.734 177.300 -0.205 0.000 1.187 68 P CA 0.064 63.062 63.100 -0.170 0.000 0.766 68 P CB 0.528 32.104 31.700 -0.207 0.000 0.820 69 L N 3.899 125.142 121.223 0.034 0.000 2.408 69 L HA 0.555 4.897 4.340 0.003 0.000 0.268 69 L C -1.526 175.442 176.870 0.163 0.000 0.986 69 L CA -0.847 54.033 54.840 0.067 0.000 0.820 69 L CB 1.809 43.845 42.059 -0.039 0.000 1.303 69 L HN 0.085 nan 8.230 nan 0.000 0.411 70 L N 4.798 126.129 121.223 0.181 0.000 2.309 70 L HA 0.548 4.890 4.340 0.003 0.000 0.282 70 L C -0.881 175.925 176.870 -0.106 0.000 1.036 70 L CA -0.087 54.754 54.840 0.003 0.000 0.806 70 L CB 1.481 43.487 42.059 -0.088 0.000 1.220 70 L HN 0.565 nan 8.230 nan 0.000 0.429 71 L N 4.501 125.535 121.223 -0.315 0.000 2.265 71 L HA 0.715 5.057 4.340 0.003 0.000 0.288 71 L C 0.482 177.131 176.870 -0.368 0.000 1.058 71 L CA -0.162 54.190 54.840 -0.812 0.000 0.809 71 L CB 0.973 41.998 42.059 -1.723 0.000 1.179 71 L HN 0.761 nan 8.230 nan 0.000 0.429 72 G N 1.521 110.301 108.800 -0.033 0.000 2.708 72 G HA2 0.762 4.724 3.960 0.003 0.000 0.289 72 G HA3 0.762 4.724 3.960 0.003 0.000 0.289 72 G C -1.375 173.704 174.900 0.299 0.000 1.416 72 G CA -0.315 44.894 45.100 0.182 0.000 0.829 72 G HN 0.334 nan 8.290 nan 0.000 0.480 73 T N -0.107 114.473 114.554 0.043 0.000 2.982 73 T HA 0.417 4.768 4.350 0.003 0.000 0.321 73 T C -1.220 173.349 174.700 -0.220 0.000 1.229 73 T CA -0.596 61.488 62.100 -0.026 0.000 1.044 73 T CB 2.257 71.154 68.868 0.050 0.000 1.184 73 T HN 0.592 nan 8.240 nan 0.000 0.477 74 E N 3.078 123.128 120.200 -0.251 0.000 2.109 74 E HA 0.481 4.832 4.350 0.003 0.000 0.278 74 E C -0.823 175.669 176.600 -0.181 0.000 0.954 74 E CA -0.527 55.732 56.400 -0.234 0.000 0.779 74 E CB 0.511 30.087 29.700 -0.207 0.000 1.093 74 E HN 0.488 nan 8.360 nan 0.000 0.401 75 I N 4.082 124.568 120.570 -0.141 0.000 2.331 75 I HA 0.162 4.334 4.170 0.003 0.000 0.292 75 I C 0.132 176.203 176.117 -0.076 0.000 0.998 75 I CA -0.691 60.560 61.300 -0.081 0.000 1.267 75 I CB 1.734 39.742 38.000 0.012 0.000 1.386 75 I HN 0.448 nan 8.210 nan 0.000 0.476 76 T N 5.924 120.438 114.554 -0.068 0.000 2.814 76 T HA 0.547 4.899 4.350 0.003 0.000 0.297 76 T C 0.130 174.868 174.700 0.063 0.000 0.956 76 T CA -0.369 61.706 62.100 -0.042 0.000 1.123 76 T CB 0.906 69.769 68.868 -0.008 0.000 0.902 76 T HN 0.761 nan 8.240 nan 0.000 0.528 77 A N 2.529 125.424 122.820 0.125 0.000 2.593 77 A HA 0.896 5.217 4.320 0.003 0.000 0.290 77 A C -0.713 176.945 177.584 0.124 0.000 1.126 77 A CA -0.862 51.239 52.037 0.106 0.000 0.695 77 A CB 1.431 20.479 19.000 0.079 0.000 1.290 77 A HN 1.088 nan 8.150 nan 0.000 0.414 78 V N -1.702 118.268 119.914 0.092 0.000 3.007 78 V HA 0.870 4.992 4.120 0.003 0.000 0.311 78 V C -1.608 174.524 176.094 0.065 0.000 1.120 78 V CA -0.642 61.708 62.300 0.082 0.000 0.980 78 V CB 2.184 34.050 31.823 0.072 0.000 1.033 78 V HN 0.846 nan 8.190 nan 0.000 0.429 79 D N 1.737 122.171 120.400 0.056 0.000 2.476 79 D HA 0.396 5.037 4.640 0.003 0.000 0.251 79 D C 0.267 176.585 176.300 0.029 0.000 1.291 79 D CA 0.265 54.291 54.000 0.045 0.000 0.939 79 D CB 1.794 42.626 40.800 0.055 0.000 1.221 79 D HN 0.948 nan 8.370 nan 0.000 0.567 80 E N 1.329 121.537 120.200 0.014 0.000 3.289 80 E HA -0.281 4.070 4.350 0.003 0.000 0.386 80 E C 0.197 176.809 176.600 0.021 0.000 1.526 80 E CA 1.940 58.346 56.400 0.010 0.000 1.519 80 E CB -0.605 29.099 29.700 0.007 0.000 1.657 80 E HN 0.650 nan 8.360 nan 0.000 0.479 81 D N 1.346 121.760 120.400 0.023 0.000 2.358 81 D HA 0.107 4.749 4.640 0.003 0.000 0.224 81 D C -0.119 176.203 176.300 0.037 0.000 1.123 81 D CA 0.163 54.181 54.000 0.031 0.000 0.833 81 D CB 0.126 40.942 40.800 0.026 0.000 0.946 81 D HN 0.066 nan 8.370 nan 0.000 0.505 82 V N 1.058 120.994 119.914 0.038 0.000 2.370 82 V HA 0.209 4.331 4.120 0.003 0.000 0.283 82 V C 0.530 176.658 176.094 0.056 0.000 1.023 82 V CA -1.059 61.264 62.300 0.039 0.000 0.857 82 V CB 1.312 33.153 31.823 0.030 0.000 0.985 82 V HN 0.172 nan 8.190 nan 0.000 0.443 83 S N 4.765 120.502 115.700 0.062 0.000 2.525 83 S HA 0.385 4.857 4.470 0.003 0.000 0.285 83 S C -0.463 174.187 174.600 0.084 0.000 1.283 83 S CA -0.216 58.039 58.200 0.091 0.000 1.072 83 S CB 0.297 63.548 63.200 0.084 0.000 0.867 83 S HN 0.553 nan 8.310 nan 0.000 0.492 84 V N 6.587 126.589 119.914 0.146 0.000 2.638 84 V HA 0.451 4.573 4.120 0.003 0.000 0.306 84 V C -0.118 176.151 176.094 0.292 0.000 1.052 84 V CA -0.820 61.560 62.300 0.133 0.000 0.885 84 V CB 1.556 33.428 31.823 0.081 0.000 0.999 84 V HN 0.996 nan 8.190 nan 0.000 0.424 88 A N 2.901 125.393 122.820 -0.545 0.000 2.319 88 A HA 0.924 5.246 4.320 0.003 0.000 0.310 88 A C -1.424 176.017 177.584 -0.238 0.000 1.152 88 A CA -0.213 51.671 52.037 -0.256 0.000 0.783 88 A CB 0.648 19.573 19.000 -0.124 0.000 1.184 88 A HN 0.409 nan 8.150 nan 0.000 0.474 89 F N 0.807 120.907 119.950 0.250 0.000 2.546 89 F HA 0.513 5.042 4.527 0.003 0.000 0.320 89 F C 0.688 176.602 175.800 0.190 0.000 1.076 89 F CA -0.319 57.788 58.000 0.178 0.000 0.928 89 F CB 1.696 40.712 39.000 0.026 0.000 1.189 89 F HN 0.598 nan 8.300 nan 0.000 0.465 90 Q N 0.955 120.886 119.800 0.219 0.000 2.452 90 Q HA -0.252 4.089 4.340 0.003 0.000 0.318 90 Q C -1.320 174.782 176.000 0.170 0.000 1.386 90 Q CA 0.619 56.465 55.803 0.072 0.000 0.872 90 Q CB -2.118 26.650 28.738 0.051 0.000 1.151 90 Q HN 0.774 nan 8.270 nan 0.000 0.417 91 Y N -2.505 117.937 120.300 0.237 0.000 2.567 91 Y HA 0.675 5.226 4.550 0.003 0.000 0.333 91 Y C 0.291 176.325 175.900 0.224 0.000 1.106 91 Y CA -1.994 56.217 58.100 0.186 0.000 1.157 91 Y CB 0.821 39.366 38.460 0.142 0.000 1.277 91 Y HN -0.036 nan 8.280 nan 0.000 0.490 92 D N 3.486 124.063 120.400 0.295 0.000 2.363 92 D HA 0.114 4.755 4.640 0.003 0.000 0.263 92 D C -1.632 174.782 176.300 0.190 0.000 1.258 92 D CA -2.436 51.674 54.000 0.184 0.000 0.907 92 D CB 1.081 41.961 40.800 0.133 0.000 1.107 92 D HN 0.434 nan 8.370 nan 0.000 0.495 93 P HA -0.119 nan 4.420 nan 0.000 0.226 93 P C 0.863 178.157 177.300 -0.010 0.000 1.153 93 P CA 0.648 63.707 63.100 -0.068 0.000 0.777 93 P CB 0.097 31.648 31.700 -0.248 0.000 0.794 94 S N -1.913 113.800 115.700 0.021 0.000 2.593 94 S HA -0.020 4.451 4.470 0.003 0.000 0.217 94 S C 1.041 175.649 174.600 0.013 0.000 0.966 94 S CA -0.535 57.672 58.200 0.011 0.000 0.914 94 S CB -1.162 62.049 63.200 0.018 0.000 0.776 94 S HN 0.063 nan 8.310 nan 0.000 0.523 95 N N 2.170 120.888 118.700 0.030 0.000 2.359 95 N HA -0.057 4.685 4.740 0.003 0.000 0.261 95 N C 0.611 176.108 175.510 -0.023 0.000 1.267 95 N CA 0.455 53.513 53.050 0.013 0.000 0.864 95 N CB 0.587 39.088 38.487 0.024 0.000 1.063 95 N HN 0.483 nan 8.380 nan 0.000 0.474 96 E N 1.973 122.171 120.200 -0.002 0.000 2.072 96 E HA -0.237 4.115 4.350 0.003 0.000 0.191 96 E C 1.215 177.819 176.600 0.006 0.000 0.985 96 E CA 0.990 57.387 56.400 -0.005 0.000 0.801 96 E CB -0.122 29.579 29.700 0.002 0.000 0.750 96 E HN 0.641 nan 8.360 nan 0.000 0.452 97 H N 0.960 119.965 119.070 -0.109 0.000 2.321 97 H HA -0.051 4.507 4.556 0.003 0.000 0.300 97 H C 1.924 177.114 175.328 -0.231 0.000 1.087 97 H CA 1.420 57.387 56.048 -0.135 0.000 1.319 97 H CB -0.309 29.386 29.762 -0.112 0.000 1.379 97 H HN 0.134 nan 8.280 nan 0.000 0.501 98 I N -0.580 119.783 120.570 -0.345 0.000 2.353 98 I HA -0.226 3.945 4.170 0.003 0.000 0.248 98 I C 2.252 177.900 176.117 -0.781 0.000 1.119 98 I CA 1.003 61.870 61.300 -0.722 0.000 1.417 98 I CB -0.135 37.414 38.000 -0.751 0.000 1.078 98 I HN 0.179 nan 8.210 nan 0.000 0.421 99 S N 0.421 115.887 115.700 -0.389 0.000 2.359 99 S HA -0.140 4.332 4.470 0.003 0.000 0.224 99 S C 1.228 175.754 174.600 -0.123 0.000 1.035 99 S CA 1.222 59.294 58.200 -0.212 0.000 1.018 99 S CB -0.367 62.784 63.200 -0.080 0.000 0.876 99 S HN 0.689 nan 8.310 nan 0.000 0.448 103 A N 0.960 123.885 122.820 0.175 0.000 1.902 103 A HA -0.143 4.179 4.320 0.003 0.000 0.217 103 A C 1.922 179.555 177.584 0.083 0.000 1.181 103 A CA 2.306 54.406 52.037 0.104 0.000 0.623 103 A CB -0.684 18.354 19.000 0.064 0.000 0.818 103 A HN 0.393 nan 8.150 nan 0.000 0.443 104 N N -0.189 118.556 118.700 0.075 0.000 2.120 104 N HA -0.096 4.646 4.740 0.003 0.000 0.188 104 N C 1.695 177.245 175.510 0.067 0.000 1.024 104 N CA 1.934 55.019 53.050 0.059 0.000 0.852 104 N CB -0.896 37.620 38.487 0.049 0.000 1.003 104 N HN 0.478 nan 8.380 nan 0.000 0.424 105 T N 1.292 115.902 114.554 0.094 0.000 2.821 105 T HA 0.006 4.358 4.350 0.003 0.000 0.267 105 T C 1.949 176.691 174.700 0.070 0.000 1.046 105 T CA 0.789 62.940 62.100 0.085 0.000 1.139 105 T CB 0.067 68.999 68.868 0.107 0.000 0.871 105 T HN 0.262 nan 8.240 nan 0.000 0.454 106 R N 0.973 121.519 120.500 0.077 0.000 2.092 106 R HA 0.071 4.412 4.340 0.003 0.000 0.231 106 R C 2.796 179.130 176.300 0.057 0.000 1.119 106 R CA 1.247 57.386 56.100 0.065 0.000 0.970 106 R CB -0.420 29.919 30.300 0.066 0.000 0.864 106 R HN 0.348 nan 8.270 nan 0.000 0.440 107 A N 1.350 124.200 122.820 0.051 0.000 1.898 107 A HA -0.046 4.276 4.320 0.003 0.000 0.216 107 A C 2.386 179.985 177.584 0.026 0.000 1.181 107 A CA 1.490 53.549 52.037 0.037 0.000 0.620 107 A CB -0.530 18.488 19.000 0.030 0.000 0.819 107 A HN 0.368 nan 8.150 nan 0.000 0.442 108 A N -0.061 122.776 122.820 0.028 0.000 1.877 108 A HA -0.182 4.139 4.320 0.003 0.000 0.216 108 A C 2.231 179.825 177.584 0.017 0.000 1.186 108 A CA 1.597 53.644 52.037 0.017 0.000 0.620 108 A CB -0.520 18.494 19.000 0.023 0.000 0.822 108 A HN 0.538 nan 8.150 nan 0.000 0.443 109 R N -1.256 119.265 120.500 0.035 0.000 2.096 109 R HA -0.180 4.162 4.340 0.003 0.000 0.240 109 R C 2.131 178.466 176.300 0.059 0.000 1.139 109 R CA 1.620 57.748 56.100 0.048 0.000 0.952 109 R CB -0.650 29.686 30.300 0.061 0.000 0.854 109 R HN 0.486 nan 8.270 nan 0.000 0.436 110 L N 1.161 122.421 121.223 0.062 0.000 2.012 110 L HA -0.186 4.156 4.340 0.003 0.000 0.210 110 L C 2.223 179.086 176.870 -0.011 0.000 1.073 110 L CA 1.790 56.678 54.840 0.080 0.000 0.748 110 L CB -0.320 41.785 42.059 0.077 0.000 0.891 110 L HN 0.028 nan 8.230 nan 0.000 0.431 111 R N -1.214 119.263 120.500 -0.038 0.000 2.075 111 R HA -0.112 4.229 4.340 0.003 0.000 0.232 111 R C 2.454 178.698 176.300 -0.094 0.000 1.126 111 R CA 0.999 57.045 56.100 -0.089 0.000 0.963 111 R CB -0.357 29.906 30.300 -0.061 0.000 0.858 111 R HN 0.287 nan 8.270 nan 0.000 0.435 112 R N 0.311 120.780 120.500 -0.052 0.000 2.081 112 R HA -0.081 4.260 4.340 0.003 0.000 0.235 112 R C 1.674 177.951 176.300 -0.039 0.000 1.131 112 R CA 1.791 57.859 56.100 -0.053 0.000 0.960 112 R CB -0.340 29.936 30.300 -0.040 0.000 0.856 112 R HN 0.169 nan 8.270 nan 0.000 0.436 113 T N 0.940 115.499 114.554 0.009 0.000 2.857 113 T HA -0.011 4.341 4.350 0.003 0.000 0.266 113 T C 1.746 176.484 174.700 0.062 0.000 1.048 113 T CA 0.984 63.142 62.100 0.096 0.000 1.139 113 T CB 0.080 69.073 68.868 0.209 0.000 0.874 113 T HN 0.310 nan 8.240 nan 0.000 0.455 114 K N 0.788 121.061 120.400 -0.213 0.000 2.026 114 K HA 0.006 4.328 4.320 0.003 0.000 0.208 114 K C 1.450 177.895 176.600 -0.258 0.000 1.048 114 K CA 0.882 56.814 56.287 -0.592 0.000 0.929 114 K CB -0.008 31.984 32.500 -0.848 0.000 0.713 114 K HN 0.258 nan 8.250 nan 0.000 0.439 118 E N 0.796 121.020 120.200 0.040 0.000 2.085 118 E HA -0.222 4.130 4.350 0.003 0.000 0.194 118 E C 2.210 178.851 176.600 0.068 0.000 0.994 118 E CA 2.438 58.856 56.400 0.030 0.000 0.801 118 E CB -0.155 29.534 29.700 -0.018 0.000 0.743 118 E HN 0.690 nan 8.360 nan 0.000 0.453 119 R N -0.542 120.018 120.500 0.100 0.000 2.062 119 R HA 0.088 4.430 4.340 0.003 0.000 0.229 119 R C 2.827 179.258 176.300 0.218 0.000 1.128 119 R CA 1.513 57.723 56.100 0.184 0.000 0.960 119 R CB -0.519 29.942 30.300 0.267 0.000 0.855 119 R HN 0.300 nan 8.270 nan 0.000 0.432 120 L N 1.063 122.346 121.223 0.100 0.000 2.079 120 L HA -0.210 4.132 4.340 0.003 0.000 0.210 120 L C 2.576 179.505 176.870 0.098 0.000 1.081 120 L CA 1.609 56.403 54.840 -0.077 0.000 0.752 120 L CB -0.524 41.431 42.059 -0.173 0.000 0.896 120 L HN 0.319 nan 8.230 nan 0.000 0.433 121 S N -1.360 114.395 115.700 0.092 0.000 2.474 121 S HA -0.155 4.317 4.470 0.003 0.000 0.235 121 S C 1.837 176.478 174.600 0.069 0.000 0.997 121 S CA 0.440 58.694 58.200 0.091 0.000 0.949 121 S CB -0.187 63.062 63.200 0.081 0.000 0.766 121 S HN 0.404 nan 8.310 nan 0.000 0.517 122 Q N 1.386 121.230 119.800 0.074 0.000 2.167 122 Q HA -0.012 4.330 4.340 0.003 0.000 0.202 122 Q C 0.829 176.830 176.000 0.001 0.000 0.970 122 Q CA 1.364 57.196 55.803 0.049 0.000 0.855 122 Q CB -0.388 28.395 28.738 0.076 0.000 0.911 122 Q HN 0.657 nan 8.270 nan 0.000 0.438 123 D N -1.698 118.685 120.400 -0.029 0.000 2.449 123 D HA 0.169 4.811 4.640 0.003 0.000 0.210 123 D C -0.309 175.668 176.300 -0.538 0.000 1.094 123 D CA 0.179 54.019 54.000 -0.267 0.000 0.846 123 D CB 0.532 41.157 40.800 -0.291 0.000 1.003 123 D HN 0.030 nan 8.370 nan 0.000 0.504 124 F N 0.525 120.440 119.950 -0.058 0.000 2.588 124 F HA 0.362 4.890 4.527 0.003 0.000 0.314 124 F C -2.068 173.699 175.800 -0.055 0.000 1.069 124 F CA -2.443 55.510 58.000 -0.078 0.000 0.931 124 F CB 2.001 40.927 39.000 -0.124 0.000 1.260 124 F HN -0.352 nan 8.300 nan 0.000 0.465 125 P HA 0.249 nan 4.420 nan 0.000 0.231 125 P C -1.001 176.336 177.300 0.063 0.000 1.811 125 P CA 0.343 63.486 63.100 0.073 0.000 1.051 125 P CB -0.315 31.410 31.700 0.042 0.000 1.951 126 I N -0.924 119.688 120.570 0.071 0.000 2.865 126 I HA 0.772 4.943 4.170 0.003 0.000 0.302 126 I C -0.583 175.573 176.117 0.065 0.000 1.140 126 I CA -0.954 60.373 61.300 0.045 0.000 1.021 126 I CB 2.813 40.824 38.000 0.018 0.000 1.233 126 I HN -0.038 nan 8.210 nan 0.000 0.427 127 T N -0.708 113.884 114.554 0.063 0.000 2.907 127 T HA 0.262 4.614 4.350 0.003 0.000 0.290 127 T C 0.443 175.237 174.700 0.156 0.000 1.066 127 T CA -0.601 61.563 62.100 0.107 0.000 1.012 127 T CB 1.776 70.692 68.868 0.079 0.000 1.184 127 T HN 0.994 nan 8.240 nan 0.000 0.522 128 W N 0.968 122.266 121.300 -0.004 0.000 2.338 128 W HA -0.189 4.470 4.660 -0.002 0.000 0.304 128 W C 0.771 177.285 176.519 -0.008 0.000 1.212 128 W CA 1.824 59.165 57.345 -0.007 0.000 1.264 128 W CB -0.177 29.279 29.460 -0.006 0.000 1.142 128 W HN 0.736 nan 8.180 nan 0.000 0.512 129 D N 0.500 120.874 120.400 -0.043 0.000 2.178 129 D HA -0.177 4.465 4.640 0.003 0.000 0.201 129 D C 1.530 177.726 176.300 -0.173 0.000 0.980 129 D CA 1.551 55.459 54.000 -0.152 0.000 0.842 129 D CB -0.655 40.119 40.800 -0.043 0.000 0.948 129 D HN 0.193 nan 8.370 nan 0.000 0.472 130 D N -0.060 120.273 120.400 -0.111 0.000 2.144 130 D HA -0.086 4.556 4.640 0.003 0.000 0.200 130 D C 2.270 178.475 176.300 -0.158 0.000 0.978 130 D CA 0.392 54.332 54.000 -0.100 0.000 0.833 130 D CB -0.138 40.632 40.800 -0.050 0.000 0.961 130 D HN 0.122 nan 8.370 nan 0.000 0.470 131 V N 1.241 121.012 119.914 -0.238 0.000 2.307 131 V HA -0.174 3.948 4.120 0.003 0.000 0.245 131 V C 2.697 178.533 176.094 -0.431 0.000 1.045 131 V CA 0.945 63.057 62.300 -0.313 0.000 1.024 131 V CB -0.495 31.098 31.823 -0.384 0.000 0.651 131 V HN 0.183 nan 8.190 nan 0.000 0.449 132 L N 0.394 121.228 121.223 -0.649 0.000 2.129 132 L HA -0.213 4.129 4.340 0.003 0.000 0.212 132 L C 2.675 179.374 176.870 -0.284 0.000 1.087 132 L CA 1.573 56.093 54.840 -0.533 0.000 0.757 132 L CB -0.776 40.954 42.059 -0.548 0.000 0.896 132 L HN 0.404 nan 8.230 nan 0.000 0.434 133 A N -1.014 121.676 122.820 -0.216 0.000 2.070 133 A HA -0.187 4.135 4.320 0.003 0.000 0.220 133 A C 2.078 179.602 177.584 -0.100 0.000 1.159 133 A CA 1.237 53.195 52.037 -0.131 0.000 0.656 133 A CB -0.190 18.751 19.000 -0.098 0.000 0.800 133 A HN 0.423 nan 8.150 nan 0.000 0.453 134 Q N -0.708 119.033 119.800 -0.098 0.000 2.356 134 Q HA 0.156 4.497 4.340 0.003 0.000 0.205 134 Q C -0.056 175.972 176.000 0.048 0.000 0.901 134 Q CA 0.233 56.026 55.803 -0.016 0.000 0.938 134 Q CB 0.224 28.972 28.738 0.018 0.000 1.081 134 Q HN 0.368 nan 8.270 nan 0.000 0.517 135 V N 3.083 122.942 119.914 -0.091 0.000 2.338 135 V HA 0.074 4.196 4.120 0.003 0.000 0.255 135 V C 1.147 177.166 176.094 -0.125 0.000 1.082 135 V CA 0.030 62.222 62.300 -0.180 0.000 0.951 135 V CB 0.650 32.281 31.823 -0.319 0.000 1.102 135 V HN 0.015 nan 8.190 nan 0.000 0.489 136 K N 2.367 122.714 120.400 -0.089 0.000 2.305 136 K HA 0.081 4.403 4.320 0.003 0.000 0.199 136 K C 1.030 177.531 176.600 -0.165 0.000 1.047 136 K CA 0.576 56.798 56.287 -0.109 0.000 0.976 136 K CB 0.429 32.874 32.500 -0.092 0.000 0.765 136 K HN 0.541 nan 8.250 nan 0.000 0.474 137 E N 0.295 120.366 120.200 -0.215 0.000 2.558 137 E HA 0.146 4.498 4.350 0.003 0.000 0.205 137 E C 0.837 177.374 176.600 -0.105 0.000 1.006 137 E CA 0.057 56.316 56.400 -0.236 0.000 0.961 137 E CB 0.503 29.878 29.700 -0.542 0.000 1.044 137 E HN 0.294 nan 8.360 nan 0.000 0.465 138 G N 2.106 110.849 108.800 -0.095 0.000 2.583 138 G HA2 -0.539 3.423 3.960 0.003 0.000 0.292 138 G HA3 -0.539 3.423 3.960 0.003 0.000 0.292 138 G C 1.152 176.033 174.900 -0.032 0.000 1.203 138 G CA 0.990 46.054 45.100 -0.061 0.000 0.987 138 G HN 0.389 nan 8.290 nan 0.000 0.554 139 E N 0.008 120.211 120.200 0.006 0.000 2.273 139 E HA -0.157 4.195 4.350 0.003 0.000 0.198 139 E C 2.422 179.056 176.600 0.056 0.000 1.002 139 E CA 2.123 58.542 56.400 0.032 0.000 0.828 139 E CB -0.417 29.308 29.700 0.041 0.000 0.747 139 E HN 0.729 nan 8.360 nan 0.000 0.491 140 R N -0.352 120.198 120.500 0.082 0.000 2.310 140 R HA 0.080 4.422 4.340 0.003 0.000 0.202 140 R C 0.281 176.710 176.300 0.215 0.000 0.933 140 R CA 0.348 56.555 56.100 0.177 0.000 1.054 140 R CB 0.311 30.791 30.300 0.301 0.000 0.985 140 R HN 0.192 nan 8.270 nan 0.000 0.489 141 T N 1.276 115.874 114.554 0.074 0.000 2.771 141 T HA 0.125 4.476 4.350 0.003 0.000 0.291 141 T C 0.025 174.743 174.700 0.031 0.000 0.954 141 T CA -0.038 62.087 62.100 0.042 0.000 1.045 141 T CB 1.809 70.624 68.868 -0.089 0.000 0.917 141 T HN -0.065 nan 8.240 nan 0.000 0.484 142 T N 4.824 119.435 114.554 0.094 0.000 2.738 142 T HA 0.290 4.642 4.350 0.003 0.000 0.293 142 T C 0.458 175.205 174.700 0.078 0.000 0.913 142 T CA -0.201 61.952 62.100 0.088 0.000 1.103 142 T CB -0.098 68.850 68.868 0.133 0.000 0.880 142 T HN 0.448 nan 8.240 nan 0.000 0.526 143 I N 2.773 123.346 120.570 0.006 0.000 2.612 143 I HA 0.652 4.824 4.170 0.003 0.000 0.295 143 I C 0.745 176.961 176.117 0.164 0.000 1.011 143 I CA 0.363 61.638 61.300 -0.041 0.000 1.326 143 I CB 0.773 38.747 38.000 -0.043 0.000 1.427 143 I HN 0.754 nan 8.210 nan 0.000 0.537 144 G N 4.676 113.680 108.800 0.341 0.000 2.570 144 G HA2 0.207 4.168 3.960 0.003 0.000 0.310 144 G HA3 0.207 4.168 3.960 0.003 0.000 0.310 144 G C 0.006 175.041 174.900 0.225 0.000 1.266 144 G CA -0.614 44.619 45.100 0.221 0.000 0.825 144 G HN 0.541 nan 8.290 nan 0.000 0.483 145 R N 0.286 120.887 120.500 0.169 0.000 2.127 145 R HA -0.028 4.314 4.340 0.003 0.000 0.238 145 R C -0.681 175.645 176.300 0.043 0.000 1.134 145 R CA 2.059 58.215 56.100 0.094 0.000 0.975 145 R CB -0.719 29.652 30.300 0.118 0.000 0.865 145 R HN 0.285 nan 8.270 nan 0.000 0.447 146 P HA -0.140 nan 4.420 nan 0.000 0.218 146 P C 0.394 177.585 177.300 -0.182 0.000 1.148 146 P CA 1.422 64.539 63.100 0.028 0.000 0.822 146 P CB 0.061 31.681 31.700 -0.134 0.000 0.784 147 H N -1.553 117.524 119.070 0.012 0.000 2.428 147 H HA 0.001 4.558 4.556 0.002 0.000 0.296 147 H C 1.956 177.240 175.328 -0.073 0.000 1.062 147 H CA 0.856 56.881 56.048 -0.039 0.000 1.350 147 H CB -0.815 28.914 29.762 -0.055 0.000 1.403 147 H HN 0.109 nan 8.280 nan 0.000 0.533 148 I N 0.506 121.091 120.570 0.025 0.000 2.142 148 I HA -0.274 3.897 4.170 0.003 0.000 0.240 148 I C 2.701 178.738 176.117 -0.133 0.000 1.078 148 I CA 1.014 62.282 61.300 -0.053 0.000 1.343 148 I CB -0.502 37.455 38.000 -0.071 0.000 1.046 148 I HN 0.329 nan 8.210 nan 0.000 0.405 149 A N 0.901 123.594 122.820 -0.212 0.000 1.892 149 A HA -0.274 4.048 4.320 0.003 0.000 0.218 149 A C 1.959 179.477 177.584 -0.110 0.000 1.188 149 A CA 2.329 54.222 52.037 -0.240 0.000 0.631 149 A CB -0.741 18.077 19.000 -0.304 0.000 0.822 149 A HN 0.381 nan 8.150 nan 0.000 0.447 150 D N 0.027 120.379 120.400 -0.080 0.000 2.123 150 D HA -0.102 4.539 4.640 0.003 0.000 0.196 150 D C 2.200 178.475 176.300 -0.043 0.000 0.992 150 D CA 1.645 55.614 54.000 -0.053 0.000 0.833 150 D CB -0.515 40.254 40.800 -0.053 0.000 0.954 150 D HN 0.454 nan 8.370 nan 0.000 0.455 151 A N 0.388 123.178 122.820 -0.050 0.000 1.933 151 A HA -0.105 4.217 4.320 0.003 0.000 0.218 151 A C 2.354 179.911 177.584 -0.046 0.000 1.175 151 A CA 0.861 52.868 52.037 -0.051 0.000 0.628 151 A CB -0.674 18.290 19.000 -0.060 0.000 0.814 151 A HN 0.222 nan 8.150 nan 0.000 0.444 152 L N -0.759 120.432 121.223 -0.054 0.000 2.217 152 L HA -0.090 4.251 4.340 0.003 0.000 0.211 152 L C 2.344 179.221 176.870 0.011 0.000 1.107 152 L CA 0.480 55.295 54.840 -0.041 0.000 0.783 152 L CB -0.234 41.804 42.059 -0.034 0.000 0.919 152 L HN 0.236 nan 8.230 nan 0.000 0.442 153 V N -0.215 119.712 119.914 0.022 0.000 2.346 153 V HA -0.165 3.957 4.120 0.003 0.000 0.244 153 V C 2.701 178.795 176.094 0.000 0.000 1.037 153 V CA 1.567 63.884 62.300 0.029 0.000 1.029 153 V CB -0.717 31.119 31.823 0.021 0.000 0.663 153 V HN 0.437 nan 8.190 nan 0.000 0.454 154 A N 0.099 122.911 122.820 -0.013 0.000 2.024 154 A HA -0.082 4.240 4.320 0.003 0.000 0.220 154 A C 2.228 179.801 177.584 -0.018 0.000 1.164 154 A CA 1.956 53.982 52.037 -0.018 0.000 0.643 154 A CB -0.529 18.456 19.000 -0.025 0.000 0.806 154 A HN 0.585 nan 8.150 nan 0.000 0.451 155 A N -2.181 120.627 122.820 -0.020 0.000 2.218 155 A HA 0.418 4.740 4.320 0.003 0.000 0.209 155 A C 1.795 179.365 177.584 -0.023 0.000 1.168 155 A CA 1.201 53.227 52.037 -0.019 0.000 0.804 155 A CB -0.688 18.302 19.000 -0.017 0.000 0.834 155 A HN 1.858 nan 8.150 nan 0.000 0.482 156 G N -1.876 106.908 108.800 -0.026 0.000 2.141 156 G HA2 -0.251 3.711 3.960 0.003 0.000 0.231 156 G HA3 -0.251 3.711 3.960 0.003 0.000 0.231 156 G C 0.839 175.699 174.900 -0.067 0.000 0.984 156 G CA 0.441 45.523 45.100 -0.031 0.000 0.660 156 G HN 0.614 nan 8.290 nan 0.000 0.525 157 V N -1.115 118.728 119.914 -0.117 0.000 2.591 157 V HA 0.214 4.336 4.120 0.003 0.000 0.249 157 V C 1.062 176.857 176.094 -0.499 0.000 1.053 157 V CA 1.586 63.709 62.300 -0.296 0.000 1.068 157 V CB -0.396 31.196 31.823 -0.386 0.000 0.689 157 V HN 0.429 nan 8.190 nan 0.000 0.462 158 Y N -1.511 118.764 120.300 -0.043 0.000 2.576 158 Y HA 0.608 5.160 4.550 0.003 0.000 0.346 158 Y C 1.104 176.986 175.900 -0.030 0.000 1.018 158 Y CA -0.442 57.634 58.100 -0.040 0.000 1.050 158 Y CB 1.302 39.720 38.460 -0.071 0.000 1.280 158 Y HN -0.130 nan 8.280 nan 0.000 0.474 159 E N 0.115 120.411 120.200 0.159 0.000 2.076 159 E HA 0.054 4.405 4.350 0.003 0.000 0.190 159 E C 0.636 177.269 176.600 0.055 0.000 0.979 159 E CA 1.745 58.191 56.400 0.076 0.000 0.807 159 E CB -0.056 29.678 29.700 0.056 0.000 0.761 159 E HN 0.446 nan 8.360 nan 0.000 0.454 160 T N -2.106 112.480 114.554 0.053 0.000 2.924 160 T HA 0.428 4.780 4.350 0.003 0.000 0.291 160 T C 0.857 175.554 174.700 -0.005 0.000 1.045 160 T CA -0.151 61.957 62.100 0.013 0.000 1.015 160 T CB 1.726 70.592 68.868 -0.003 0.000 1.103 160 T HN 0.230 nan 8.240 nan 0.000 0.496 161 R N 1.220 121.711 120.500 -0.014 0.000 2.091 161 R HA -0.070 4.272 4.340 0.003 0.000 0.238 161 R C 2.066 178.399 176.300 0.054 0.000 1.136 161 R CA 2.229 58.331 56.100 0.003 0.000 0.959 161 R CB -0.561 29.744 30.300 0.008 0.000 0.856 161 R HN 0.625 nan 8.270 nan 0.000 0.437 162 S N 1.067 116.773 115.700 0.009 0.000 2.400 162 S HA -0.129 4.342 4.470 0.003 0.000 0.232 162 S C 1.184 175.760 174.600 -0.039 0.000 1.025 162 S CA 1.437 59.635 58.200 -0.003 0.000 0.993 162 S CB -0.257 62.905 63.200 -0.062 0.000 0.808 162 S HN 0.414 nan 8.310 nan 0.000 0.478 163 D N 1.890 122.234 120.400 -0.094 0.000 2.117 163 D HA -0.012 4.630 4.640 0.003 0.000 0.197 163 D C 2.203 178.178 176.300 -0.541 0.000 0.987 163 D CA 1.258 55.152 54.000 -0.177 0.000 0.829 163 D CB -0.522 40.253 40.800 -0.042 0.000 0.961 163 D HN 0.401 nan 8.370 nan 0.000 0.460 164 A N 0.340 122.716 122.820 -0.740 0.000 1.877 164 A HA -0.175 4.147 4.320 0.003 0.000 0.216 164 A C 2.088 179.254 177.584 -0.697 0.000 1.186 164 A CA 1.056 52.366 52.037 -1.212 0.000 0.620 164 A CB -1.057 17.505 19.000 -0.730 0.000 0.822 164 A HN 0.149 nan 8.150 nan 0.000 0.443 165 F N 0.164 119.888 119.950 -0.376 0.000 2.216 165 F HA -0.073 4.457 4.527 0.005 0.000 0.300 165 F C 2.653 178.332 175.800 -0.202 0.000 1.085 165 F CA 0.958 58.815 58.000 -0.238 0.000 1.326 165 F CB -0.255 38.628 39.000 -0.194 0.000 1.027 165 F HN 0.255 nan 8.300 nan 0.000 0.497 166 A N -1.365 121.426 122.820 -0.049 0.000 2.172 166 A HA -0.104 4.218 4.320 0.003 0.000 0.216 166 A C 1.379 178.929 177.584 -0.056 0.000 1.154 166 A CA 1.918 53.925 52.037 -0.051 0.000 0.701 166 A CB -0.448 18.523 19.000 -0.049 0.000 0.789 166 A HN 0.396 nan 8.150 nan 0.000 0.465 167 D N -2.794 117.529 120.400 -0.129 0.000 3.268 167 D HA 0.450 5.092 4.640 0.003 0.000 0.173 167 D C 1.824 178.136 176.300 0.019 0.000 1.219 167 D CA 0.695 54.687 54.000 -0.014 0.000 1.514 167 D CB -0.315 40.542 40.800 0.093 0.000 1.174 167 D HN 0.017 nan 8.370 nan 0.000 0.170 168 A N 0.146 122.999 122.820 0.055 0.000 1.978 168 A HA -0.057 4.265 4.320 0.003 0.000 0.220 168 A C 2.082 179.676 177.584 0.017 0.000 1.170 168 A CA 2.119 54.231 52.037 0.125 0.000 0.636 168 A CB -0.595 18.311 19.000 -0.158 0.000 0.810 168 A HN 0.254 nan 8.150 nan 0.000 0.448 169 V N -0.168 119.616 119.914 -0.217 0.000 3.649 169 V HA 0.052 4.174 4.120 0.003 0.000 0.275 169 V C 1.278 177.253 176.094 -0.198 0.000 1.281 169 V CA 0.610 62.724 62.300 -0.309 0.000 1.143 169 V CB -0.740 30.641 31.823 -0.737 0.000 0.892 169 V HN 0.491 nan 8.190 nan 0.000 0.441 170 S N 0.936 116.579 115.700 -0.094 0.000 2.558 170 S HA 0.231 4.703 4.470 0.003 0.000 0.287 170 S C 1.616 176.149 174.600 -0.112 0.000 1.321 170 S CA 0.335 58.514 58.200 -0.035 0.000 1.048 170 S CB 1.195 64.382 63.200 -0.022 0.000 0.844 170 S HN 0.528 nan 8.310 nan 0.000 0.512 171 A N 4.223 126.856 122.820 -0.312 0.000 2.070 171 A HA -0.087 4.235 4.320 0.003 0.000 0.220 171 A C 1.879 179.195 177.584 -0.447 0.000 1.159 171 A CA 1.738 53.249 52.037 -0.876 0.000 0.656 171 A CB -0.552 17.945 19.000 -0.839 0.000 0.800 171 A HN 0.982 nan 8.150 nan 0.000 0.453 172 K N 0.675 120.967 120.400 -0.180 0.000 2.288 172 K HA 0.008 4.330 4.320 0.003 0.000 0.201 172 K C 1.085 177.687 176.600 0.003 0.000 1.048 172 K CA 0.889 57.137 56.287 -0.065 0.000 0.956 172 K CB -0.445 32.031 32.500 -0.039 0.000 0.746 172 K HN 0.384 nan 8.250 nan 0.000 0.461 173 S N 1.149 116.874 115.700 0.041 0.000 2.600 173 S HA 0.044 4.516 4.470 0.003 0.000 0.265 173 S C 0.972 175.604 174.600 0.053 0.000 1.325 173 S CA -0.429 57.818 58.200 0.079 0.000 1.002 173 S CB 1.186 64.503 63.200 0.194 0.000 0.921 173 S HN 0.485 nan 8.310 nan 0.000 0.554 174 K N 0.116 120.450 120.400 -0.109 0.000 2.439 174 K HA -0.049 4.273 4.320 0.003 0.000 0.197 174 K C 0.839 177.323 176.600 -0.194 0.000 1.041 174 K CA 1.177 57.345 56.287 -0.198 0.000 0.970 174 K CB -0.495 31.803 32.500 -0.336 0.000 0.773 174 K HN 0.709 nan 8.250 nan 0.000 0.479 175 Y N -0.138 120.235 120.300 0.122 0.000 2.448 175 Y HA 0.065 4.615 4.550 0.001 0.000 0.289 175 Y C 0.686 176.652 175.900 0.110 0.000 1.114 175 Y CA -0.770 57.395 58.100 0.108 0.000 1.235 175 Y CB -0.522 38.010 38.460 0.119 0.000 1.045 175 Y HN 0.014 nan 8.280 nan 0.000 0.554 176 Y N 2.396 122.785 120.300 0.149 0.000 2.717 176 Y HA 0.185 4.737 4.550 0.003 0.000 0.330 176 Y C -0.227 175.714 175.900 0.068 0.000 1.217 176 Y CA -0.498 57.658 58.100 0.093 0.000 1.506 176 Y CB -0.062 38.439 38.460 0.068 0.000 1.268 176 Y HN -0.058 nan 8.280 nan 0.000 0.561 177 I N 8.898 129.083 120.570 -0.642 0.000 2.509 177 I HA 0.349 4.521 4.170 0.003 0.000 0.293 177 I C -2.305 173.255 176.117 -0.928 0.000 1.020 177 I CA -2.368 58.577 61.300 -0.593 0.000 1.088 177 I CB 2.112 39.960 38.000 -0.253 0.000 1.267 177 I HN 0.502 nan 8.210 nan 0.000 0.430 178 P HA 0.163 nan 4.420 nan 0.000 0.278 178 P C -0.623 176.599 177.300 -0.130 0.000 1.238 178 P CA -0.257 62.674 63.100 -0.281 0.000 0.794 178 P CB 0.671 32.360 31.700 -0.018 0.000 0.955 179 T N 3.811 118.346 114.554 -0.032 0.000 2.780 179 T HA 0.307 4.658 4.350 0.003 0.000 0.294 179 T C -2.146 172.568 174.700 0.023 0.000 0.949 179 T CA -1.022 61.079 62.100 0.000 0.000 1.074 179 T CB -0.430 68.460 68.868 0.036 0.000 0.910 179 T HN 0.314 nan 8.240 nan 0.000 0.501 180 P HA 0.230 nan 4.420 nan 0.000 0.263 180 P C -0.749 176.575 177.300 0.040 0.000 1.195 180 P CA 0.036 63.150 63.100 0.024 0.000 0.762 180 P CB 0.417 32.125 31.700 0.014 0.000 0.799 181 S N 3.753 119.483 115.700 0.049 0.000 2.570 181 S HA 0.629 5.100 4.470 0.003 0.000 0.286 181 S C -2.525 172.108 174.600 0.055 0.000 1.099 181 S CA -1.194 57.042 58.200 0.061 0.000 0.913 181 S CB 1.485 64.733 63.200 0.079 0.000 1.085 181 S HN 0.361 nan 8.310 nan 0.000 0.480 182 P HA 0.216 nan 4.420 nan 0.000 0.274 182 P C -0.379 176.953 177.300 0.054 0.000 1.246 182 P CA -0.403 62.728 63.100 0.052 0.000 0.795 182 P CB 0.364 32.093 31.700 0.049 0.000 1.006 183 S N -0.700 115.031 115.700 0.051 0.000 2.603 183 S HA 0.089 4.561 4.470 0.003 0.000 0.268 183 S C 1.547 176.193 174.600 0.077 0.000 1.317 183 S CA 0.281 58.516 58.200 0.059 0.000 1.012 183 S CB -0.182 63.044 63.200 0.043 0.000 0.926 183 S HN 0.641 nan 8.310 nan 0.000 0.539 184 T N -1.103 113.506 114.554 0.093 0.000 2.759 184 T HA -0.225 4.127 4.350 0.003 0.000 0.269 184 T C 1.553 176.316 174.700 0.105 0.000 1.042 184 T CA 1.681 63.833 62.100 0.086 0.000 1.140 184 T CB -1.156 67.764 68.868 0.086 0.000 0.864 184 T HN 0.787 nan 8.240 nan 0.000 0.455 185 H N 0.954 120.022 119.070 -0.004 0.000 2.319 185 H HA -0.068 4.490 4.556 0.003 0.000 0.299 185 H C 2.569 177.895 175.328 -0.002 0.000 1.092 185 H CA 1.896 57.941 56.048 -0.005 0.000 1.302 185 H CB -0.039 29.723 29.762 0.000 0.000 1.373 185 H HN 0.585 nan 8.280 nan 0.000 0.497 186 E N 0.681 120.964 120.200 0.137 0.000 2.051 186 E HA -0.126 4.226 4.350 0.003 0.000 0.192 186 E C 2.400 179.005 176.600 0.009 0.000 0.991 186 E CA 0.997 57.450 56.400 0.088 0.000 0.799 186 E CB 0.163 29.916 29.700 0.088 0.000 0.748 186 E HN 0.113 nan 8.360 nan 0.000 0.449 187 V N 1.353 121.260 119.914 -0.012 0.000 2.287 187 V HA -0.289 3.833 4.120 0.003 0.000 0.248 187 V C 2.398 178.431 176.094 -0.102 0.000 1.053 187 V CA 1.828 64.083 62.300 -0.075 0.000 1.027 187 V CB -0.410 31.394 31.823 -0.032 0.000 0.646 187 V HN 0.345 nan 8.190 nan 0.000 0.447 188 I N 0.328 120.858 120.570 -0.067 0.000 2.226 188 I HA -0.245 3.927 4.170 0.003 0.000 0.245 188 I C 2.660 178.729 176.117 -0.081 0.000 1.100 188 I CA 1.499 62.749 61.300 -0.082 0.000 1.374 188 I CB -0.616 37.329 38.000 -0.092 0.000 1.057 188 I HN 0.289 nan 8.210 nan 0.000 0.413 189 A N 0.720 123.508 122.820 -0.053 0.000 1.908 189 A HA -0.187 4.134 4.320 0.003 0.000 0.218 189 A C 2.525 180.080 177.584 -0.049 0.000 1.181 189 A CA 1.978 54.002 52.037 -0.022 0.000 0.627 189 A CB -0.817 18.208 19.000 0.041 0.000 0.818 189 A HN 0.446 nan 8.150 nan 0.000 0.445 190 A N -0.759 121.965 122.820 -0.161 0.000 1.898 190 A HA 0.067 4.389 4.320 0.003 0.000 0.216 190 A C 2.227 179.633 177.584 -0.297 0.000 1.181 190 A CA 1.656 53.463 52.037 -0.382 0.000 0.620 190 A CB -0.796 17.705 19.000 -0.832 0.000 0.819 190 A HN 0.360 nan 8.150 nan 0.000 0.442 191 V N 0.405 120.166 119.914 -0.255 0.000 2.307 191 V HA -0.198 3.924 4.120 0.003 0.000 0.245 191 V C 2.491 178.521 176.094 -0.106 0.000 1.045 191 V CA 2.053 64.209 62.300 -0.240 0.000 1.024 191 V CB -0.560 31.142 31.823 -0.202 0.000 0.651 191 V HN 0.376 nan 8.190 nan 0.000 0.449 192 K N 0.914 121.272 120.400 -0.069 0.000 2.097 192 K HA -0.081 4.240 4.320 0.003 0.000 0.206 192 K C 2.233 178.827 176.600 -0.010 0.000 1.049 192 K CA 1.468 57.740 56.287 -0.024 0.000 0.933 192 K CB -1.332 31.154 32.500 -0.024 0.000 0.717 192 K HN 0.513 nan 8.250 nan 0.000 0.442 193 G N 1.080 109.867 108.800 -0.021 0.000 2.442 193 G HA2 -0.245 3.717 3.960 0.003 0.000 0.219 193 G HA3 -0.245 3.717 3.960 0.003 0.000 0.219 193 G C 1.461 176.368 174.900 0.013 0.000 1.141 193 G CA 1.103 46.207 45.100 0.006 0.000 0.763 193 G HN 0.409 nan 8.290 nan 0.000 0.554 194 A N -0.410 122.407 122.820 -0.006 0.000 2.278 194 A HA 0.484 4.806 4.320 0.003 0.000 0.212 194 A C 1.925 179.583 177.584 0.123 0.000 1.213 194 A CA 1.176 53.245 52.037 0.054 0.000 0.840 194 A CB -0.481 18.536 19.000 0.029 0.000 0.866 194 A HN 1.638 nan 8.150 nan 0.000 0.489 195 G N -1.927 106.924 108.800 0.084 0.000 2.143 195 G HA2 -0.049 3.913 3.960 0.003 0.000 0.249 195 G HA3 -0.049 3.913 3.960 0.003 0.000 0.249 195 G C 0.693 175.667 174.900 0.125 0.000 0.981 195 G CA 0.379 45.534 45.100 0.092 0.000 0.665 195 G HN 1.314 nan 8.290 nan 0.000 0.528 196 G N -1.550 107.342 108.800 0.153 0.000 2.532 196 G HA2 0.712 4.674 3.960 0.003 0.000 0.291 196 G HA3 0.712 4.674 3.960 0.003 0.000 0.291 196 G C -0.439 174.539 174.900 0.129 0.000 1.349 196 G CA -0.053 45.172 45.100 0.208 0.000 1.038 196 G HN 0.972 nan 8.290 nan 0.000 0.518 197 V N -0.408 119.607 119.914 0.168 0.000 2.540 197 V HA 0.551 4.672 4.120 0.003 0.000 0.302 197 V C -0.506 175.668 176.094 0.133 0.000 1.035 197 V CA -0.750 61.633 62.300 0.138 0.000 0.873 197 V CB 1.404 33.324 31.823 0.162 0.000 0.992 197 V HN 0.523 nan 8.190 nan 0.000 0.428 198 V N 6.317 126.269 119.914 0.064 0.000 2.540 198 V HA 0.772 4.894 4.120 0.003 0.000 0.302 198 V C -0.905 175.201 176.094 0.019 0.000 1.035 198 V CA -0.190 62.116 62.300 0.011 0.000 0.873 198 V CB 2.102 33.900 31.823 -0.041 0.000 0.992 198 V HN 0.652 nan 8.190 nan 0.000 0.428 199 V N 6.065 125.984 119.914 0.009 0.000 2.638 199 V HA 0.711 4.833 4.120 0.003 0.000 0.306 199 V C 0.343 176.413 176.094 -0.040 0.000 1.052 199 V CA -0.435 61.875 62.300 0.017 0.000 0.885 199 V CB 1.851 33.741 31.823 0.111 0.000 0.999 199 V HN 1.127 nan 8.190 nan 0.000 0.424 200 A N 3.597 126.386 122.820 -0.052 0.000 2.404 200 A HA 0.735 5.057 4.320 0.003 0.000 0.273 200 A C 0.578 178.086 177.584 -0.126 0.000 1.144 200 A CA 0.246 52.234 52.037 -0.081 0.000 0.806 200 A CB 0.193 19.152 19.000 -0.068 0.000 1.080 200 A HN 1.393 nan 8.150 nan 0.000 0.509 201 A N 3.307 125.998 122.820 -0.216 0.000 2.354 201 A HA 0.542 4.864 4.320 0.003 0.000 0.269 201 A C 0.599 177.763 177.584 -0.701 0.000 1.109 201 A CA -0.076 51.726 52.037 -0.391 0.000 0.800 201 A CB -0.519 18.217 19.000 -0.440 0.000 1.045 201 A HN 2.139 nan 8.150 nan 0.000 0.489 202 H N -0.757 118.226 119.070 -0.146 0.000 2.166 202 H HA -0.172 4.386 4.556 0.003 0.000 0.323 202 H C 0.724 175.963 175.328 -0.149 0.000 0.936 202 H CA 0.726 56.590 56.048 -0.307 0.000 1.073 202 H CB -1.839 27.498 29.762 -0.709 0.000 1.592 202 H HN 0.847 nan 8.280 nan 0.000 0.346 203 A N 1.152 123.944 122.820 -0.048 0.000 2.167 203 A HA 0.257 4.578 4.320 0.003 0.000 0.214 203 A C 2.386 179.972 177.584 0.004 0.000 1.151 203 A CA 0.594 52.616 52.037 -0.025 0.000 0.735 203 A CB -0.177 18.794 19.000 -0.049 0.000 0.802 203 A HN 0.841 nan 8.150 nan 0.000 0.467 204 G N -0.784 108.022 108.800 0.010 0.000 3.371 204 G HA2 0.224 4.186 3.960 0.003 0.000 0.248 204 G HA3 0.224 4.186 3.960 0.003 0.000 0.248 204 G C -0.244 174.669 174.900 0.022 0.000 1.161 204 G CA 0.138 45.246 45.100 0.013 0.000 0.796 204 G HN 0.312 nan 8.290 nan 0.000 0.539 205 D N 1.029 121.445 120.400 0.027 0.000 2.347 205 D HA 0.259 4.901 4.640 0.003 0.000 0.235 205 D C -1.076 175.211 176.300 -0.022 0.000 1.149 205 D CA -2.318 51.681 54.000 -0.001 0.000 0.850 205 D CB 2.333 43.103 40.800 -0.050 0.000 1.061 205 D HN 0.046 nan 8.370 nan 0.000 0.487 206 P HA -0.076 nan 4.420 nan 0.000 0.226 206 P C 1.181 178.454 177.300 -0.044 0.000 1.161 206 P CA 0.424 63.509 63.100 -0.025 0.000 0.804 206 P CB 0.458 32.149 31.700 -0.015 0.000 0.829 207 Q N -0.335 119.428 119.800 -0.061 0.000 2.170 207 Q HA -0.171 4.170 4.340 0.003 0.000 0.203 207 Q C 2.850 178.789 176.000 -0.102 0.000 0.976 207 Q CA 2.152 57.907 55.803 -0.081 0.000 0.858 207 Q CB -1.709 26.972 28.738 -0.094 0.000 0.907 207 Q HN 0.535 nan 8.270 nan 0.000 0.433 208 R N 1.144 121.574 120.500 -0.117 0.000 2.091 208 R HA -0.012 4.329 4.340 0.003 0.000 0.238 208 R C 1.211 177.466 176.300 -0.075 0.000 1.136 208 R CA 1.693 57.720 56.100 -0.122 0.000 0.959 208 R CB -0.655 29.566 30.300 -0.132 0.000 0.856 208 R HN 0.506 nan 8.270 nan 0.000 0.437 209 N N -3.347 115.323 118.700 -0.050 0.000 2.277 209 N HA 0.353 5.095 4.740 0.003 0.000 0.286 209 N C 0.943 176.440 175.510 -0.022 0.000 1.140 209 N CA 0.245 53.279 53.050 -0.027 0.000 0.799 209 N CB 1.771 40.252 38.487 -0.010 0.000 1.596 209 N HN 0.266 nan 8.380 nan 0.000 0.473 210 R N 1.248 121.739 120.500 -0.015 0.000 2.105 210 R HA -0.122 4.220 4.340 0.003 0.000 0.239 210 R C 1.057 177.354 176.300 -0.005 0.000 1.135 210 R CA 1.857 57.951 56.100 -0.010 0.000 0.967 210 R CB -0.736 29.561 30.300 -0.004 0.000 0.861 210 R HN 0.761 nan 8.270 nan 0.000 0.442 211 R N -1.161 119.339 120.500 -0.001 0.000 2.698 211 R HA 0.597 4.938 4.340 0.003 0.000 0.275 211 R C -1.027 175.275 176.300 0.004 0.000 1.001 211 R CA -0.861 55.240 56.100 0.002 0.000 0.896 211 R CB 1.163 31.466 30.300 0.005 0.000 1.218 211 R HN 0.121 nan 8.270 nan 0.000 0.462 212 L N 2.595 123.821 121.223 0.004 0.000 2.464 212 L HA 0.236 4.578 4.340 0.003 0.000 0.264 212 L C 0.580 177.455 176.870 0.008 0.000 1.199 212 L CA -0.815 54.029 54.840 0.006 0.000 0.818 212 L CB 0.225 42.287 42.059 0.005 0.000 1.102 212 L HN 0.487 nan 8.230 nan 0.000 0.473 213 L N 1.397 122.625 121.223 0.008 0.000 2.559 213 L HA -0.034 4.308 4.340 0.003 0.000 0.282 213 L C 0.847 177.721 176.870 0.005 0.000 1.232 213 L CA 0.101 54.946 54.840 0.008 0.000 0.885 213 L CB 0.374 42.435 42.059 0.004 0.000 1.131 213 L HN 0.807 nan 8.230 nan 0.000 0.498 214 S N 0.767 116.472 115.700 0.008 0.000 2.669 214 S HA 0.157 4.629 4.470 0.003 0.000 0.270 214 S C 0.615 175.218 174.600 0.005 0.000 1.225 214 S CA -0.842 57.362 58.200 0.007 0.000 0.991 214 S CB 1.349 64.555 63.200 0.010 0.000 0.987 214 S HN 0.591 nan 8.310 nan 0.000 0.552 215 D N 0.836 121.240 120.400 0.008 0.000 2.123 215 D HA -0.105 4.536 4.640 0.003 0.000 0.196 215 D C 1.836 178.140 176.300 0.007 0.000 0.992 215 D CA 1.636 55.642 54.000 0.010 0.000 0.833 215 D CB -0.314 40.499 40.800 0.021 0.000 0.954 215 D HN 0.751 nan 8.370 nan 0.000 0.455 216 E N 0.375 120.582 120.200 0.011 0.000 2.077 216 E HA -0.194 4.158 4.350 0.003 0.000 0.193 216 E C 2.159 178.766 176.600 0.012 0.000 0.989 216 E CA 0.824 57.231 56.400 0.013 0.000 0.800 216 E CB -0.119 29.591 29.700 0.017 0.000 0.746 216 E HN 0.445 nan 8.360 nan 0.000 0.452 217 Q N 0.373 120.182 119.800 0.014 0.000 2.119 217 Q HA -0.105 4.237 4.340 0.003 0.000 0.201 217 Q C 2.371 178.373 176.000 0.004 0.000 0.972 217 Q CA 0.867 56.685 55.803 0.024 0.000 0.847 217 Q CB -0.051 28.703 28.738 0.025 0.000 0.903 217 Q HN 0.291 nan 8.270 nan 0.000 0.433 218 L N 0.685 121.897 121.223 -0.018 0.000 2.093 218 L HA -0.204 4.138 4.340 0.003 0.000 0.208 218 L C 1.749 178.562 176.870 -0.095 0.000 1.085 218 L CA 0.847 55.657 54.840 -0.050 0.000 0.755 218 L CB -0.336 41.694 42.059 -0.047 0.000 0.904 218 L HN 0.199 nan 8.230 nan 0.000 0.435 219 D N 0.462 120.811 120.400 -0.085 0.000 2.117 219 D HA -0.057 4.585 4.640 0.003 0.000 0.197 219 D C 1.276 177.512 176.300 -0.106 0.000 0.987 219 D CA 1.055 54.977 54.000 -0.130 0.000 0.829 219 D CB -0.144 40.621 40.800 -0.058 0.000 0.961 219 D HN 0.301 nan 8.370 nan 0.000 0.460 223 A N 0.724 123.461 122.820 -0.139 0.000 1.972 223 A HA -0.197 4.125 4.320 0.003 0.000 0.219 223 A C 1.571 179.086 177.584 -0.114 0.000 1.169 223 A CA 2.283 54.261 52.037 -0.098 0.000 0.635 223 A CB -0.481 18.477 19.000 -0.071 0.000 0.810 223 A HN 0.466 nan 8.150 nan 0.000 0.446 224 D N -1.304 118.988 120.400 -0.180 0.000 2.310 224 D HA 0.154 4.796 4.640 0.003 0.000 0.212 224 D C 1.382 177.609 176.300 -0.122 0.000 0.965 224 D CA 1.420 55.300 54.000 -0.201 0.000 0.879 224 D CB -0.027 40.572 40.800 -0.335 0.000 0.921 224 D HN 0.662 nan 8.370 nan 0.000 0.510 225 G N 0.224 108.964 108.800 -0.100 0.000 2.164 225 G HA2 -0.207 3.755 3.960 0.003 0.000 0.154 225 G HA3 -0.207 3.755 3.960 0.003 0.000 0.154 225 G C 0.003 174.866 174.900 -0.061 0.000 1.014 225 G CA -0.183 44.877 45.100 -0.067 0.000 0.683 225 G HN 0.264 nan 8.290 nan 0.000 0.500 226 L N 1.461 122.637 121.223 -0.078 0.000 2.559 226 L HA 0.329 4.671 4.340 0.003 0.000 0.274 226 L C 1.127 177.972 176.870 -0.041 0.000 1.205 226 L CA 0.981 55.783 54.840 -0.063 0.000 0.907 226 L CB 0.421 42.433 42.059 -0.079 0.000 1.153 226 L HN 0.237 nan 8.230 nan 0.000 0.490 227 D N 3.434 123.823 120.400 -0.019 0.000 2.240 227 D HA 0.165 4.806 4.640 0.003 0.000 0.206 227 D C 0.583 176.881 176.300 -0.004 0.000 0.963 227 D CA 1.049 55.047 54.000 -0.004 0.000 0.863 227 D CB 0.691 41.501 40.800 0.017 0.000 0.973 227 D HN 0.695 nan 8.370 nan 0.000 0.501 228 G N -0.095 108.701 108.800 -0.006 0.000 2.608 228 G HA2 0.566 4.528 3.960 0.003 0.000 0.291 228 G HA3 0.566 4.528 3.960 0.003 0.000 0.291 228 G C -1.904 172.982 174.900 -0.025 0.000 1.425 228 G CA -0.660 44.434 45.100 -0.010 0.000 0.787 228 G HN 0.000 nan 8.290 nan 0.000 0.484 229 L N 0.407 121.606 121.223 -0.041 0.000 2.410 229 L HA 0.474 4.816 4.340 0.003 0.000 0.270 229 L C -0.205 176.615 176.870 -0.083 0.000 0.983 229 L CA -0.740 54.060 54.840 -0.067 0.000 0.822 229 L CB 2.525 44.532 42.059 -0.087 0.000 1.285 229 L HN 0.720 nan 8.230 nan 0.000 0.409 230 E N 2.109 122.272 120.200 -0.060 0.000 2.129 230 E HA 0.202 4.553 4.350 0.003 0.000 0.283 230 E C -0.249 176.290 176.600 -0.102 0.000 1.080 230 E CA -0.263 56.120 56.400 -0.029 0.000 0.867 230 E CB 1.228 30.962 29.700 0.056 0.000 1.056 230 E HN 0.473 nan 8.360 nan 0.000 0.404 231 V N 4.493 124.241 119.914 -0.277 0.000 2.788 231 V HA 0.013 4.134 4.120 0.003 0.000 0.241 231 V C 0.143 176.079 176.094 -0.264 0.000 1.083 231 V CA 0.105 62.127 62.300 -0.464 0.000 1.103 231 V CB -0.047 31.171 31.823 -1.009 0.000 0.800 231 V HN 0.644 nan 8.190 nan 0.000 0.476 232 W N 2.263 123.645 121.300 0.136 0.000 2.365 232 W HA 0.536 5.197 4.660 0.003 0.000 0.371 232 W C 0.245 176.885 176.519 0.200 0.000 1.006 232 W CA -0.051 57.372 57.345 0.130 0.000 1.528 232 W CB -0.072 29.441 29.460 0.088 0.000 1.497 232 W HN 0.182 nan 8.180 nan 0.000 0.367 233 H N 2.536 121.763 119.070 0.262 0.000 3.086 233 H HA 0.139 4.697 4.556 0.003 0.000 0.353 233 H C 1.122 176.536 175.328 0.143 0.000 1.134 233 H CA -0.825 55.340 56.048 0.194 0.000 1.248 233 H CB 1.518 31.401 29.762 0.201 0.000 1.878 233 H HN 0.575 nan 8.280 nan 0.000 0.527 234 R N 1.932 122.367 120.500 -0.109 0.000 2.193 234 R HA -0.017 4.325 4.340 0.003 0.000 0.229 234 R C 1.365 177.741 176.300 0.127 0.000 1.110 234 R CA 1.673 57.772 56.100 -0.002 0.000 0.988 234 R CB -0.274 29.967 30.300 -0.099 0.000 0.871 234 R HN 0.454 nan 8.270 nan 0.000 0.458 235 G N 0.585 109.610 108.800 0.375 0.000 2.650 235 G HA2 -0.096 3.866 3.960 0.003 0.000 0.214 235 G HA3 -0.096 3.866 3.960 0.003 0.000 0.214 235 G C -0.070 174.931 174.900 0.167 0.000 1.136 235 G CA -0.247 45.007 45.100 0.256 0.000 0.789 235 G HN 0.228 nan 8.290 nan 0.000 0.536 236 N N 1.913 120.735 118.700 0.204 0.000 2.437 236 N HA 0.317 5.058 4.740 0.003 0.000 0.243 236 N C -2.650 172.920 175.510 0.100 0.000 1.041 236 N CA -1.361 51.760 53.050 0.118 0.000 0.940 236 N CB 1.754 40.303 38.487 0.104 0.000 1.133 236 N HN 0.073 nan 8.380 nan 0.000 0.506 237 P HA 0.166 nan 4.420 nan 0.000 0.271 237 P C -1.692 175.646 177.300 0.063 0.000 1.233 237 P CA -1.068 62.068 63.100 0.060 0.000 0.789 237 P CB 0.316 32.040 31.700 0.040 0.000 0.951 238 P HA -0.208 nan 4.420 nan 0.000 0.215 238 P C 1.342 178.675 177.300 0.055 0.000 1.157 238 P CA 1.743 64.885 63.100 0.071 0.000 0.874 238 P CB -0.128 31.609 31.700 0.061 0.000 0.790 239 E N -0.748 119.476 120.200 0.039 0.000 2.150 239 E HA -0.160 4.191 4.350 0.003 0.000 0.193 239 E C 2.058 178.670 176.600 0.021 0.000 0.985 239 E CA 0.954 57.372 56.400 0.029 0.000 0.814 239 E CB -0.419 29.294 29.700 0.023 0.000 0.752 239 E HN 0.346 nan 8.360 nan 0.000 0.466 240 Q N 0.231 120.044 119.800 0.020 0.000 2.137 240 Q HA 0.005 4.347 4.340 0.003 0.000 0.198 240 Q C 2.197 178.191 176.000 -0.011 0.000 0.960 240 Q CA 0.682 56.489 55.803 0.007 0.000 0.847 240 Q CB -0.193 28.552 28.738 0.012 0.000 0.915 240 Q HN 0.278 nan 8.270 nan 0.000 0.448 241 R N 0.713 121.212 120.500 -0.001 0.000 2.083 241 R HA -0.159 4.183 4.340 0.003 0.000 0.237 241 R C 2.152 178.426 176.300 -0.043 0.000 1.137 241 R CA 1.476 57.549 56.100 -0.045 0.000 0.951 241 R CB -0.178 30.140 30.300 0.029 0.000 0.851 241 R HN 0.372 nan 8.270 nan 0.000 0.434 242 E N 0.145 120.350 120.200 0.009 0.000 2.077 242 E HA -0.206 4.146 4.350 0.003 0.000 0.193 242 E C 2.111 178.709 176.600 -0.003 0.000 0.989 242 E CA 0.988 57.397 56.400 0.014 0.000 0.800 242 E CB -0.073 29.645 29.700 0.031 0.000 0.746 242 E HN 0.239 nan 8.360 nan 0.000 0.452 243 R N 0.967 121.464 120.500 -0.005 0.000 2.073 243 R HA -0.149 4.193 4.340 0.003 0.000 0.234 243 R C 2.176 178.465 176.300 -0.019 0.000 1.134 243 R CA 1.241 57.338 56.100 -0.005 0.000 0.952 243 R CB -0.226 30.073 30.300 -0.001 0.000 0.850 243 R HN 0.153 nan 8.270 nan 0.000 0.433 244 L N 0.585 121.782 121.223 -0.044 0.000 2.109 244 L HA -0.112 4.229 4.340 0.003 0.000 0.207 244 L C 2.446 179.270 176.870 -0.076 0.000 1.086 244 L CA 0.807 55.608 54.840 -0.065 0.000 0.760 244 L CB -0.307 41.691 42.059 -0.101 0.000 0.910 244 L HN 0.259 nan 8.230 nan 0.000 0.437 245 L N -0.756 120.411 121.223 -0.092 0.000 2.083 245 L HA -0.188 4.153 4.340 0.003 0.000 0.209 245 L C 2.599 179.456 176.870 -0.022 0.000 1.083 245 L CA 1.357 56.152 54.840 -0.075 0.000 0.752 245 L CB -0.755 41.272 42.059 -0.053 0.000 0.899 245 L HN 0.262 nan 8.230 nan 0.000 0.433 246 T N 0.052 114.601 114.554 -0.009 0.000 2.737 246 T HA -0.123 4.229 4.350 0.003 0.000 0.265 246 T C 1.909 176.618 174.700 0.015 0.000 1.038 246 T CA 1.271 63.373 62.100 0.004 0.000 1.144 246 T CB -0.167 68.704 68.868 0.006 0.000 0.866 246 T HN 0.176 nan 8.240 nan 0.000 0.434 247 I N 1.419 122.007 120.570 0.029 0.000 2.179 247 I HA -0.194 3.977 4.170 0.003 0.000 0.242 247 I C 2.914 179.098 176.117 0.110 0.000 1.088 247 I CA 1.160 62.513 61.300 0.088 0.000 1.357 247 I CB -0.477 37.562 38.000 0.066 0.000 1.051 247 I HN 0.190 nan 8.210 nan 0.000 0.409 248 A N 0.709 123.553 122.820 0.040 0.000 1.902 248 A HA -0.187 4.135 4.320 0.003 0.000 0.217 248 A C 2.542 180.147 177.584 0.034 0.000 1.181 248 A CA 1.957 54.013 52.037 0.032 0.000 0.623 248 A CB -0.892 18.096 19.000 -0.020 0.000 0.818 248 A HN 0.439 nan 8.150 nan 0.000 0.443 249 A N -0.776 122.052 122.820 0.014 0.000 1.902 249 A HA -0.126 4.196 4.320 0.003 0.000 0.217 249 A C 2.347 179.916 177.584 -0.024 0.000 1.181 249 A CA 2.020 54.058 52.037 0.002 0.000 0.623 249 A CB -0.644 18.356 19.000 0.001 0.000 0.818 249 A HN 0.433 nan 8.150 nan 0.000 0.443 250 R N -1.185 119.284 120.500 -0.052 0.000 2.148 250 R HA -0.077 4.265 4.340 0.003 0.000 0.227 250 R C 1.359 177.468 176.300 -0.319 0.000 1.103 250 R CA 1.755 57.745 56.100 -0.183 0.000 0.983 250 R CB -0.976 29.183 30.300 -0.235 0.000 0.874 250 R HN 0.845 nan 8.270 nan 0.000 0.451 251 H N -1.588 117.475 119.070 -0.011 0.000 2.592 251 H HA 0.233 4.791 4.556 0.003 0.000 0.279 251 H C -0.023 175.298 175.328 -0.012 0.000 1.089 251 H CA 0.286 56.327 56.048 -0.012 0.000 1.150 251 H CB 0.168 29.921 29.762 -0.015 0.000 1.575 251 H HN 0.366 nan 8.280 nan 0.000 0.547 252 D N 1.048 121.486 120.400 0.062 0.000 2.723 252 D HA -0.159 4.483 4.640 0.003 0.000 0.236 252 D C -0.411 175.913 176.300 0.041 0.000 1.138 252 D CA 0.211 54.235 54.000 0.039 0.000 0.676 252 D CB -1.102 39.715 40.800 0.028 0.000 1.069 252 D HN 0.348 nan 8.370 nan 0.000 0.430 253 L N -0.079 121.171 121.223 0.046 0.000 2.439 253 L HA 0.392 4.733 4.340 0.003 0.000 0.261 253 L C 1.080 177.954 176.870 0.006 0.000 1.153 253 L CA -1.007 53.846 54.840 0.022 0.000 0.808 253 L CB 0.596 42.664 42.059 0.015 0.000 1.126 253 L HN 0.001 nan 8.230 nan 0.000 0.460 254 L N 1.862 123.084 121.223 -0.003 0.000 2.461 254 L HA 0.211 4.553 4.340 0.003 0.000 0.272 254 L C -0.320 176.538 176.870 -0.020 0.000 1.197 254 L CA -0.276 54.559 54.840 -0.009 0.000 0.836 254 L CB 0.790 42.840 42.059 -0.015 0.000 1.105 254 L HN 0.265 nan 8.230 nan 0.000 0.477 255 V N 1.430 121.335 119.914 -0.015 0.000 2.409 255 V HA 0.454 4.576 4.120 0.003 0.000 0.291 255 V C 0.266 176.357 176.094 -0.005 0.000 1.020 255 V CA -0.475 61.789 62.300 -0.059 0.000 0.848 255 V CB 1.729 33.512 31.823 -0.067 0.000 0.990 255 V HN 0.949 nan 8.190 nan 0.000 0.430 256 T N 1.681 116.215 114.554 -0.032 0.000 2.940 256 T HA 0.931 5.282 4.350 0.003 0.000 0.288 256 T C -0.097 174.696 174.700 0.155 0.000 1.045 256 T CA -0.423 61.724 62.100 0.078 0.000 1.018 256 T CB 2.211 71.121 68.868 0.070 0.000 1.151 256 T HN 1.006 nan 8.240 nan 0.000 0.529 257 G N -1.479 107.509 108.800 0.314 0.000 2.690 257 G HA2 0.766 4.727 3.960 0.003 0.000 0.293 257 G HA3 0.766 4.727 3.960 0.003 0.000 0.293 257 G C -0.665 174.433 174.900 0.331 0.000 1.399 257 G CA -0.506 44.841 45.100 0.412 0.000 0.890 257 G HN 1.247 nan 8.290 nan 0.000 0.485 258 G N -1.182 107.826 108.800 0.347 0.000 2.576 258 G HA2 0.568 4.530 3.960 0.003 0.000 0.290 258 G HA3 0.568 4.530 3.960 0.003 0.000 0.290 258 G C 0.635 175.654 174.900 0.199 0.000 1.442 258 G CA 0.770 46.056 45.100 0.310 0.000 0.792 258 G HN 1.424 nan 8.290 nan 0.000 0.491 259 S N -0.831 114.954 115.700 0.142 0.000 2.458 259 S HA 0.110 4.582 4.470 0.003 0.000 0.223 259 S C 0.891 175.487 174.600 -0.008 0.000 1.019 259 S CA 1.265 59.499 58.200 0.055 0.000 0.937 259 S CB 0.048 63.318 63.200 0.116 0.000 0.788 259 S HN 0.876 nan 8.310 nan 0.000 0.511 260 D N 0.097 120.487 120.400 -0.017 0.000 2.772 260 D HA -0.158 4.483 4.640 0.003 0.000 0.233 260 D C -0.628 175.892 176.300 0.367 0.000 1.143 260 D CA 0.587 54.586 54.000 -0.002 0.000 0.700 260 D CB -1.716 39.055 40.800 -0.049 0.000 1.076 260 D HN 0.726 nan 8.370 nan 0.000 0.430 261 W N 0.116 121.501 121.300 0.142 0.000 2.257 261 W HA 0.176 4.839 4.660 0.004 0.000 0.337 261 W C 0.860 177.490 176.519 0.185 0.000 1.321 261 W CA 0.551 57.993 57.345 0.161 0.000 1.267 261 W CB 0.241 29.755 29.460 0.091 0.000 1.187 261 W HN 0.120 nan 8.180 nan 0.000 0.565 262 H N 4.543 123.405 119.070 -0.347 0.000 2.649 262 H HA 0.299 4.856 4.556 0.003 0.000 0.258 262 H C 1.161 175.963 175.328 -0.876 0.000 1.165 262 H CA 0.193 55.962 56.048 -0.465 0.000 1.006 262 H CB 0.357 29.972 29.762 -0.245 0.000 1.743 262 H HN 0.740 nan 8.280 nan 0.000 0.609 263 G N 1.288 109.065 108.800 -1.704 0.000 2.561 263 G HA2 -0.422 3.539 3.960 0.003 0.000 0.289 263 G HA3 -0.422 3.539 3.960 0.003 0.000 0.289 263 G C 1.099 175.753 174.900 -0.411 0.000 1.169 263 G CA 0.426 44.845 45.100 -1.135 0.000 0.980 263 G HN 0.399 nan 8.290 nan 0.000 0.550 264 K N 1.676 121.938 120.400 -0.230 0.000 2.504 264 K HA 0.137 4.459 4.320 0.003 0.000 0.195 264 K C 2.493 179.021 176.600 -0.120 0.000 1.036 264 K CA 0.842 57.058 56.287 -0.118 0.000 0.984 264 K CB -0.246 32.212 32.500 -0.069 0.000 0.788 264 K HN 0.572 nan 8.250 nan 0.000 0.488 265 G N 1.271 109.978 108.800 -0.154 0.000 2.534 265 G HA2 -0.111 3.851 3.960 0.003 0.000 0.217 265 G HA3 -0.111 3.851 3.960 0.003 0.000 0.217 265 G C 0.335 175.132 174.900 -0.172 0.000 1.128 265 G CA 0.419 45.437 45.100 -0.136 0.000 0.784 265 G HN 0.133 nan 8.290 nan 0.000 0.542 266 K N -1.075 119.227 120.400 -0.164 0.000 2.533 266 K HA 0.282 4.603 4.320 0.003 0.000 0.272 266 K C -2.019 174.527 176.600 -0.089 0.000 0.985 266 K CA -1.578 54.609 56.287 -0.167 0.000 0.876 266 K CB 2.836 35.196 32.500 -0.234 0.000 1.452 266 K HN -0.294 nan 8.250 nan 0.000 0.439 267 P HA -0.065 nan 4.420 nan 0.000 0.229 267 P C -0.566 176.741 177.300 0.013 0.000 1.160 267 P CA 0.569 63.653 63.100 -0.026 0.000 0.777 267 P CB 0.003 31.682 31.700 -0.035 0.000 0.814 268 N N 1.136 119.845 118.700 0.015 0.000 2.365 268 N HA 0.191 4.933 4.740 0.003 0.000 0.265 268 N C 0.835 176.462 175.510 0.194 0.000 1.288 268 N CA 0.705 53.796 53.050 0.069 0.000 0.869 268 N CB -0.134 38.396 38.487 0.072 0.000 1.071 268 N HN 0.077 nan 8.380 nan 0.000 0.480 269 G N 1.353 110.244 108.800 0.151 0.000 2.372 269 G HA2 0.347 4.309 3.960 0.003 0.000 0.283 269 G HA3 0.347 4.309 3.960 0.003 0.000 0.283 269 G C -0.133 174.850 174.900 0.138 0.000 1.177 269 G CA -0.606 44.600 45.100 0.176 0.000 0.842 269 G HN 0.540 nan 8.290 nan 0.000 0.503 270 L N 2.424 123.671 121.223 0.039 0.000 2.540 270 L HA 0.417 4.758 4.340 0.003 0.000 0.276 270 L C 1.479 178.257 176.870 -0.153 0.000 1.212 270 L CA 1.823 56.486 54.840 -0.294 0.000 0.893 270 L CB 0.564 42.173 42.059 -0.750 0.000 1.138 270 L HN 1.303 nan 8.230 nan 0.000 0.491 271 G N 2.574 111.305 108.800 -0.114 0.000 2.179 271 G HA2 -0.331 3.630 3.960 0.003 0.000 0.260 271 G HA3 -0.331 3.630 3.960 0.003 0.000 0.260 271 G C 0.827 175.704 174.900 -0.040 0.000 0.977 271 G CA 0.665 45.718 45.100 -0.080 0.000 0.641 271 G HN 0.881 nan 8.290 nan 0.000 0.533 272 E N -0.174 120.018 120.200 -0.012 0.000 2.268 272 E HA 0.007 4.359 4.350 0.003 0.000 0.195 272 E C 0.821 177.422 176.600 0.002 0.000 0.995 272 E CA 1.051 57.447 56.400 -0.006 0.000 0.836 272 E CB -0.038 29.665 29.700 0.004 0.000 0.763 272 E HN 0.629 nan 8.360 nan 0.000 0.491 273 N N -0.440 118.278 118.700 0.031 0.000 2.284 273 N HA 0.545 5.287 4.740 0.003 0.000 0.289 273 N C -1.675 173.895 175.510 0.099 0.000 1.179 273 N CA -0.632 52.463 53.050 0.074 0.000 0.774 273 N CB 2.324 40.908 38.487 0.161 0.000 1.548 273 N HN -0.058 nan 8.380 nan 0.000 0.473 274 L N 0.226 121.511 121.223 0.103 0.000 2.415 274 L HA 0.602 4.944 4.340 0.003 0.000 0.256 274 L C -0.713 176.261 176.870 0.175 0.000 1.010 274 L CA -0.782 54.117 54.840 0.099 0.000 0.826 274 L CB 2.520 44.579 42.059 -0.000 0.000 1.405 274 L HN 0.445 nan 8.230 nan 0.000 0.410 275 T N -0.068 114.587 114.554 0.169 0.000 2.794 275 T HA 0.329 4.681 4.350 0.003 0.000 0.280 275 T C -0.758 174.001 174.700 0.099 0.000 0.987 275 T CA -0.679 61.509 62.100 0.148 0.000 0.993 275 T CB 1.170 70.068 68.868 0.051 0.000 0.939 275 T HN 0.623 nan 8.240 nan 0.000 0.449 276 D N 1.711 122.160 120.400 0.082 0.000 2.382 276 D HA 0.092 4.734 4.640 0.003 0.000 0.240 276 D C 0.608 176.925 176.300 0.027 0.000 1.146 276 D CA -0.459 53.579 54.000 0.064 0.000 0.897 276 D CB 0.618 41.451 40.800 0.055 0.000 1.197 276 D HN 0.221 nan 8.370 nan 0.000 0.432 277 D N 0.448 120.911 120.400 0.105 0.000 2.133 277 D HA -0.171 4.470 4.640 0.003 0.000 0.195 277 D C 1.183 177.459 176.300 -0.040 0.000 0.997 277 D CA 1.242 55.294 54.000 0.087 0.000 0.840 277 D CB -0.160 40.765 40.800 0.209 0.000 0.947 277 D HN 0.467 nan 8.370 nan 0.000 0.452 278 D N -0.439 119.954 120.400 -0.012 0.000 2.117 278 D HA -0.091 4.551 4.640 0.003 0.000 0.197 278 D C 1.985 178.238 176.300 -0.078 0.000 0.987 278 D CA 1.150 55.130 54.000 -0.035 0.000 0.829 278 D CB -0.513 40.284 40.800 -0.006 0.000 0.961 278 D HN 0.191 nan 8.370 nan 0.000 0.460 279 T N 0.375 114.880 114.554 -0.083 0.000 2.857 279 T HA -0.050 4.302 4.350 0.003 0.000 0.266 279 T C 2.245 176.814 174.700 -0.218 0.000 1.048 279 T CA 0.473 62.509 62.100 -0.106 0.000 1.139 279 T CB -0.143 68.692 68.868 -0.055 0.000 0.874 279 T HN -0.027 nan 8.240 nan 0.000 0.455 280 V N 1.343 121.046 119.914 -0.353 0.000 2.358 280 V HA -0.146 3.975 4.120 0.003 0.000 0.246 280 V C 2.642 178.457 176.094 -0.465 0.000 1.047 280 V CA 1.500 63.428 62.300 -0.620 0.000 1.035 280 V CB -0.568 30.493 31.823 -1.271 0.000 0.658 280 V HN 0.346 nan 8.190 nan 0.000 0.452 281 R N -0.173 120.137 120.500 -0.316 0.000 2.113 281 R HA -0.280 4.062 4.340 0.003 0.000 0.244 281 R C 2.419 178.627 176.300 -0.153 0.000 1.142 281 R CA 2.244 58.231 56.100 -0.188 0.000 0.953 281 R CB -0.296 29.941 30.300 -0.105 0.000 0.860 281 R HN 0.500 nan 8.270 nan 0.000 0.438 282 E N 0.654 120.772 120.200 -0.136 0.000 2.106 282 E HA -0.122 4.230 4.350 0.003 0.000 0.192 282 E C 1.773 178.310 176.600 -0.106 0.000 0.984 282 E CA 1.159 57.500 56.400 -0.097 0.000 0.806 282 E CB -0.152 29.505 29.700 -0.072 0.000 0.750 282 E HN 0.342 nan 8.360 nan 0.000 0.458 283 I N 0.034 120.508 120.570 -0.160 0.000 2.226 283 I HA -0.283 3.888 4.170 0.003 0.000 0.245 283 I C 2.273 178.318 176.117 -0.120 0.000 1.100 283 I CA 0.924 62.135 61.300 -0.148 0.000 1.374 283 I CB -0.255 37.588 38.000 -0.261 0.000 1.057 283 I HN 0.156 nan 8.210 nan 0.000 0.413 284 L N -0.278 120.845 121.223 -0.167 0.000 2.056 284 L HA -0.244 4.098 4.340 0.003 0.000 0.207 284 L C 2.674 179.502 176.870 -0.070 0.000 1.078 284 L CA 1.211 55.975 54.840 -0.126 0.000 0.749 284 L CB -0.499 41.468 42.059 -0.153 0.000 0.901 284 L HN 0.401 nan 8.230 nan 0.000 0.433 285 C N -0.588 118.671 119.300 -0.068 0.000 2.440 285 C HA -0.093 4.369 4.460 0.003 0.000 0.278 285 C C 2.855 177.831 174.990 -0.023 0.000 1.295 285 C CA 0.476 59.470 59.018 -0.040 0.000 1.738 285 C CB -0.963 26.753 27.740 -0.040 0.000 1.987 285 C HN 0.422 nan 8.230 nan 0.000 0.492 286 R N 0.398 120.885 120.500 -0.022 0.000 2.119 286 R HA 0.076 4.417 4.340 0.003 0.000 0.222 286 R C 1.470 177.780 176.300 0.016 0.000 1.088 286 R CA 0.902 57.001 56.100 -0.002 0.000 0.984 286 R CB -0.385 29.916 30.300 0.002 0.000 0.884 286 R HN 0.566 nan 8.270 nan 0.000 0.447 287 G N 0.335 109.146 108.800 0.018 0.000 2.588 287 G HA2 0.287 4.249 3.960 0.003 0.000 0.278 287 G HA3 0.287 4.249 3.960 0.003 0.000 0.278 287 G C -0.270 174.652 174.900 0.037 0.000 1.307 287 G CA -0.631 44.498 45.100 0.048 0.000 1.016 287 G HN -0.080 nan 8.290 nan 0.000 0.503 288 V N 0.581 120.528 119.914 0.056 0.000 2.686 288 V HA 0.077 4.199 4.120 0.003 0.000 0.295 288 V C 0.252 176.357 176.094 0.019 0.000 1.055 288 V CA -0.348 61.980 62.300 0.046 0.000 1.050 288 V CB 1.572 33.440 31.823 0.075 0.000 0.984 288 V HN 0.703 nan 8.190 nan 0.000 0.482 289 D N 3.949 124.357 120.400 0.014 0.000 2.359 289 D HA 0.147 4.789 4.640 0.003 0.000 0.250 289 D C 0.553 176.856 176.300 0.004 0.000 1.264 289 D CA 0.178 54.179 54.000 0.002 0.000 0.911 289 D CB 0.729 41.532 40.800 0.004 0.000 1.056 289 D HN 0.463 nan 8.370 nan 0.000 0.499 290 L N 4.003 125.219 121.223 -0.010 0.000 2.607 290 L HA 0.244 4.586 4.340 0.003 0.000 0.228 290 L C 0.952 177.816 176.870 -0.010 0.000 1.123 290 L CA -0.267 54.569 54.840 -0.007 0.000 0.890 290 L CB 0.060 42.096 42.059 -0.038 0.000 1.103 290 L HN 0.347 nan 8.230 nan 0.000 0.468 291 I N 1.225 121.788 120.570 -0.012 0.000 2.671 291 I HA -0.011 4.161 4.170 0.003 0.000 0.285 291 I C 1.360 177.477 176.117 -0.000 0.000 1.148 291 I CA 0.969 62.264 61.300 -0.009 0.000 1.386 291 I CB 0.075 38.070 38.000 -0.008 0.000 1.406 291 I HN 0.365 nan 8.210 nan 0.000 0.540 292 G N 3.096 111.897 108.800 0.002 0.000 2.259 292 G HA2 -0.201 3.761 3.960 0.003 0.000 0.217 292 G HA3 -0.201 3.761 3.960 0.003 0.000 0.217 292 G C 0.373 175.282 174.900 0.015 0.000 1.001 292 G CA 0.007 45.111 45.100 0.008 0.000 0.627 292 G HN 0.838 nan 8.290 nan 0.000 0.501 293 R N 0.000 120.512 120.500 0.021 0.000 2.786 293 R HA 0.000 4.342 4.340 0.003 0.000 0.208 293 R CA 0.000 56.121 56.100 0.035 0.000 0.921 293 R CB 0.000 30.324 30.300 0.040 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535