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 1ve2_1_B DATA FIRST_RESID 2 DATA SEQUENCE RGKVYLVGAG FGGPEHLTLK ALRVLEVAEV VLHDRLVHPG VLALAKGELV DATA SEQUENCE PVXXXXXXXX XXQEAITARL IALAREGRVV ARLKGGDPMV FGRGGEEALA DATA SEQUENCE LRRAGIPFEV VPGVTSAVGA LSALGLPLTH RGLARSFAVA TGHDPALPLP DATA SEQUENCE RADTLVLLMP LHTLGGLKER LLERFPPETP LALLARVGWP GEAVRLGRVE DATA SEQUENCE DLPGLGEGLP SPALLVVGKV VGLYGELLPK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.311 176.300 0.019 0.000 0.893 2 R CA 0.000 56.110 56.100 0.017 0.000 0.921 2 R CB 0.000 30.313 30.300 0.021 0.000 0.687 3 G N 0.982 109.789 108.800 0.012 0.000 2.378 3 G HA2 0.466 4.426 3.960 -0.000 0.000 0.255 3 G HA3 0.466 4.426 3.960 -0.000 0.000 0.255 3 G C -0.241 174.657 174.900 -0.004 0.000 1.270 3 G CA 0.498 45.605 45.100 0.012 0.000 0.876 3 G HN 0.545 nan 8.290 nan 0.000 0.521 4 K N 1.200 121.593 120.400 -0.012 0.000 2.568 4 K HA 0.504 4.824 4.320 -0.000 0.000 0.273 4 K C -1.565 174.981 176.600 -0.089 0.000 0.951 4 K CA -0.712 55.530 56.287 -0.076 0.000 0.854 4 K CB 2.346 34.753 32.500 -0.154 0.000 1.424 4 K HN 0.327 nan 8.250 nan 0.000 0.427 5 V N 3.111 122.953 119.914 -0.120 0.000 2.555 5 V HA 0.463 4.583 4.120 -0.000 0.000 0.302 5 V C -1.366 174.637 176.094 -0.151 0.000 1.038 5 V CA -0.687 61.578 62.300 -0.058 0.000 0.887 5 V CB 1.304 33.130 31.823 0.004 0.000 0.991 5 V HN 0.623 nan 8.190 nan 0.000 0.434 6 Y N 4.113 124.475 120.300 0.103 0.000 2.328 6 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 6 Y C 0.082 176.038 175.900 0.094 0.000 0.966 6 Y CA -0.712 57.454 58.100 0.109 0.000 1.136 6 Y CB 1.691 40.197 38.460 0.076 0.000 1.170 6 Y HN 0.422 nan 8.280 nan 0.000 0.470 7 L N 5.574 126.945 121.223 0.247 0.000 2.282 7 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 7 L C -0.791 176.183 176.870 0.173 0.000 1.075 7 L CA -0.668 54.269 54.840 0.161 0.000 0.839 7 L CB 0.071 42.202 42.059 0.120 0.000 1.219 7 L HN 0.334 nan 8.230 nan 0.000 0.434 8 V N 1.989 121.992 119.914 0.149 0.000 2.435 8 V HA 0.530 4.650 4.120 -0.000 0.000 0.290 8 V C 0.746 176.898 176.094 0.097 0.000 1.030 8 V CA -0.635 61.735 62.300 0.118 0.000 0.881 8 V CB 1.671 33.549 31.823 0.091 0.000 0.983 8 V HN 0.784 nan 8.190 nan 0.000 0.445 9 G N 2.256 111.109 108.800 0.088 0.000 2.372 9 G HA2 0.511 4.471 3.960 -0.000 0.000 0.283 9 G HA3 0.511 4.471 3.960 -0.000 0.000 0.283 9 G C 0.592 175.533 174.900 0.068 0.000 1.177 9 G CA 0.176 45.328 45.100 0.088 0.000 0.842 9 G HN 1.056 nan 8.290 nan 0.000 0.503 10 A N 1.492 124.357 122.820 0.074 0.000 2.275 10 A HA 0.618 4.938 4.320 -0.000 0.000 0.212 10 A C 1.503 179.095 177.584 0.014 0.000 1.201 10 A CA 1.046 53.108 52.037 0.042 0.000 0.843 10 A CB -0.699 18.339 19.000 0.063 0.000 0.873 10 A HN 2.449 nan 8.150 nan 0.000 0.492 11 G N -1.126 107.705 108.800 0.052 0.000 2.795 11 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.664 11 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.664 11 G C 0.239 175.171 174.900 0.053 0.000 1.381 11 G CA -0.056 45.058 45.100 0.023 0.000 0.853 11 G HN 1.243 nan 8.290 nan 0.000 0.545 12 F N -0.324 119.696 119.950 0.117 0.000 2.558 12 F HA 0.499 5.026 4.527 -0.000 0.000 0.298 12 F C 1.446 177.467 175.800 0.369 0.000 1.119 12 F CA 1.394 59.510 58.000 0.194 0.000 1.451 12 F CB -0.298 38.764 39.000 0.104 0.000 1.091 12 F HN 0.944 nan 8.300 nan 0.000 0.563 13 G N -0.091 108.376 108.800 -0.555 0.000 3.418 13 G HA2 0.441 4.401 3.960 -0.000 0.000 0.179 13 G HA3 0.441 4.401 3.960 -0.000 0.000 0.179 13 G C 0.096 174.542 174.900 -0.757 0.000 1.212 13 G CA -0.169 44.688 45.100 -0.405 0.000 0.935 13 G HN 0.457 nan 8.290 nan 0.000 0.716 14 G N 0.318 108.577 108.800 -0.901 0.000 2.684 14 G HA2 0.444 4.404 3.960 -0.000 0.000 0.255 14 G HA3 0.444 4.404 3.960 -0.000 0.000 0.255 14 G C -0.728 173.769 174.900 -0.673 0.000 1.219 14 G CA -0.097 44.304 45.100 -1.165 0.000 0.901 14 G HN 0.315 nan 8.290 nan 0.000 0.548 15 P HA -0.127 nan 4.420 nan 0.000 0.222 15 P C 1.416 178.532 177.300 -0.307 0.000 1.147 15 P CA 1.246 64.150 63.100 -0.326 0.000 0.790 15 P CB 0.129 31.685 31.700 -0.240 0.000 0.780 16 E N -0.058 119.901 120.200 -0.402 0.000 2.265 16 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 16 E C 1.002 177.306 176.600 -0.493 0.000 0.996 16 E CA 1.196 57.331 56.400 -0.441 0.000 0.832 16 E CB -1.098 28.280 29.700 -0.536 0.000 0.756 16 E HN 0.451 nan 8.360 nan 0.000 0.491 17 H N 0.159 119.083 119.070 -0.244 0.000 2.549 17 H HA 0.329 4.885 4.556 -0.000 0.000 0.279 17 H C 0.618 175.849 175.328 -0.161 0.000 1.018 17 H CA -0.300 55.623 56.048 -0.209 0.000 1.175 17 H CB 0.467 29.997 29.762 -0.386 0.000 1.485 17 H HN 0.091 nan 8.280 nan 0.000 0.543 18 L N 2.424 123.592 121.223 -0.091 0.000 2.439 18 L HA 0.050 4.390 4.340 -0.000 0.000 0.269 18 L C 0.900 177.749 176.870 -0.035 0.000 1.179 18 L CA -0.106 54.695 54.840 -0.065 0.000 0.828 18 L CB 0.952 42.954 42.059 -0.094 0.000 1.106 18 L HN 0.212 nan 8.230 nan 0.000 0.467 19 T N 0.178 114.724 114.554 -0.013 0.000 2.882 19 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 19 T C 1.319 176.004 174.700 -0.024 0.000 1.014 19 T CA -0.736 61.360 62.100 -0.006 0.000 1.049 19 T CB 1.175 70.050 68.868 0.011 0.000 1.001 19 T HN 0.565 nan 8.240 nan 0.000 0.525 20 L N 0.530 121.740 121.223 -0.022 0.000 2.042 20 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 20 L C 2.972 179.819 176.870 -0.038 0.000 1.076 20 L CA 1.733 56.554 54.840 -0.031 0.000 0.749 20 L CB -0.417 41.628 42.059 -0.023 0.000 0.893 20 L HN 0.873 nan 8.230 nan 0.000 0.432 21 K N -0.362 120.019 120.400 -0.031 0.000 2.097 21 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 21 K C 1.988 178.545 176.600 -0.072 0.000 1.049 21 K CA 1.287 57.546 56.287 -0.046 0.000 0.933 21 K CB -0.051 32.436 32.500 -0.021 0.000 0.717 21 K HN 0.341 nan 8.250 nan 0.000 0.442 22 A N 1.440 124.230 122.820 -0.049 0.000 1.930 22 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 22 A C 2.067 179.609 177.584 -0.069 0.000 1.175 22 A CA 0.956 52.961 52.037 -0.053 0.000 0.627 22 A CB -0.551 18.436 19.000 -0.022 0.000 0.815 22 A HN 0.407 nan 8.150 nan 0.000 0.443 23 L N -0.567 120.618 121.223 -0.064 0.000 2.017 23 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 23 L C 2.770 179.595 176.870 -0.074 0.000 1.073 23 L CA 1.702 56.503 54.840 -0.065 0.000 0.745 23 L CB -0.415 41.608 42.059 -0.060 0.000 0.894 23 L HN 0.429 nan 8.230 nan 0.000 0.432 24 R N -1.064 119.385 120.500 -0.085 0.000 2.081 24 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 24 R C 2.084 178.299 176.300 -0.142 0.000 1.131 24 R CA 1.367 57.408 56.100 -0.098 0.000 0.960 24 R CB -0.472 29.770 30.300 -0.096 0.000 0.856 24 R HN 0.283 nan 8.270 nan 0.000 0.436 25 V N 1.671 121.463 119.914 -0.204 0.000 2.407 25 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 25 V C 2.279 178.287 176.094 -0.142 0.000 1.055 25 V CA 1.533 63.657 62.300 -0.293 0.000 1.049 25 V CB -0.362 31.224 31.823 -0.394 0.000 0.662 25 V HN 0.296 nan 8.190 nan 0.000 0.455 26 L N -0.384 120.784 121.223 -0.090 0.000 2.201 26 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 26 L C 2.425 179.272 176.870 -0.038 0.000 1.105 26 L CA 1.355 56.168 54.840 -0.046 0.000 0.775 26 L CB -0.490 41.545 42.059 -0.040 0.000 0.913 26 L HN 0.435 nan 8.230 nan 0.000 0.440 27 E N -0.716 119.454 120.200 -0.051 0.000 2.299 27 E HA -0.065 4.284 4.350 -0.000 0.000 0.193 27 E C 2.044 178.627 176.600 -0.028 0.000 0.998 27 E CA 0.603 56.981 56.400 -0.036 0.000 0.851 27 E CB 0.377 30.053 29.700 -0.040 0.000 0.795 27 E HN 0.323 nan 8.360 nan 0.000 0.492 28 V N 1.089 120.979 119.914 -0.041 0.000 3.085 28 V HA 0.127 4.247 4.120 -0.000 0.000 0.245 28 V C 1.082 177.181 176.094 0.010 0.000 1.114 28 V CA 0.409 62.697 62.300 -0.021 0.000 1.108 28 V CB 0.063 31.863 31.823 -0.038 0.000 0.798 28 V HN 0.124 nan 8.190 nan 0.000 0.471 29 A N 0.586 123.411 122.820 0.009 0.000 2.540 29 A HA 0.044 4.364 4.320 -0.000 0.000 0.239 29 A C 1.183 178.797 177.584 0.051 0.000 1.061 29 A CA 0.251 52.322 52.037 0.057 0.000 0.758 29 A CB 0.030 19.070 19.000 0.066 0.000 0.991 29 A HN 0.565 nan 8.150 nan 0.000 0.502 30 E N 0.694 120.930 120.200 0.061 0.000 2.140 30 E HA 0.102 4.452 4.350 -0.000 0.000 0.191 30 E C -0.332 176.296 176.600 0.047 0.000 0.973 30 E CA 0.729 57.157 56.400 0.047 0.000 0.829 30 E CB 0.216 29.943 29.700 0.045 0.000 0.781 30 E HN 0.472 nan 8.360 nan 0.000 0.466 31 V N 1.213 121.161 119.914 0.057 0.000 2.789 31 V HA 0.294 4.414 4.120 -0.000 0.000 0.311 31 V C -0.703 175.433 176.094 0.070 0.000 1.073 31 V CA -0.903 61.429 62.300 0.055 0.000 0.921 31 V CB 2.365 34.213 31.823 0.042 0.000 1.009 31 V HN -0.189 nan 8.190 nan 0.000 0.426 32 V N 5.316 125.278 119.914 0.079 0.000 2.380 32 V HA 0.395 4.515 4.120 -0.000 0.000 0.286 32 V C -0.279 175.870 176.094 0.091 0.000 1.015 32 V CA -0.376 61.989 62.300 0.108 0.000 0.834 32 V CB 1.592 33.502 31.823 0.146 0.000 1.009 32 V HN 0.661 nan 8.190 nan 0.000 0.428 33 L N 6.462 127.716 121.223 0.052 0.000 2.312 33 L HA 0.442 4.782 4.340 -0.000 0.000 0.287 33 L C 0.133 177.019 176.870 0.025 0.000 1.091 33 L CA -0.278 54.550 54.840 -0.020 0.000 0.846 33 L CB -0.144 41.908 42.059 -0.011 0.000 1.219 33 L HN 0.856 nan 8.230 nan 0.000 0.439 34 H N -0.260 118.836 119.070 0.044 0.000 2.492 34 H HA 0.400 4.956 4.556 -0.000 0.000 0.345 34 H C -0.764 174.597 175.328 0.055 0.000 1.136 34 H CA -1.272 54.808 56.048 0.053 0.000 1.202 34 H CB 0.836 30.632 29.762 0.056 0.000 1.524 34 H HN 0.274 nan 8.280 nan 0.000 0.506 35 D N 2.506 123.042 120.400 0.227 0.000 2.531 35 D HA -0.027 4.613 4.640 -0.000 0.000 0.239 35 D C 0.943 177.417 176.300 0.289 0.000 1.144 35 D CA 0.156 54.261 54.000 0.175 0.000 0.869 35 D CB 0.669 41.559 40.800 0.151 0.000 1.160 35 D HN 0.642 nan 8.370 nan 0.000 0.484 36 R N 1.909 122.520 120.500 0.186 0.000 2.226 36 R HA -0.151 4.188 4.340 -0.000 0.000 0.246 36 R C 1.081 177.508 176.300 0.212 0.000 1.161 36 R CA 0.808 57.036 56.100 0.212 0.000 0.997 36 R CB -0.065 30.297 30.300 0.104 0.000 0.870 36 R HN 0.471 nan 8.270 nan 0.000 0.465 37 L N 0.895 122.227 121.223 0.182 0.000 2.872 37 L HA 0.176 4.516 4.340 -0.000 0.000 0.245 37 L C -0.053 177.002 176.870 0.309 0.000 1.211 37 L CA -0.474 54.473 54.840 0.179 0.000 1.013 37 L CB 0.819 42.917 42.059 0.066 0.000 1.326 37 L HN -0.137 nan 8.230 nan 0.000 0.525 38 V N 0.301 120.373 119.914 0.263 0.000 2.740 38 V HA -0.076 4.044 4.120 -0.000 0.000 0.303 38 V C 0.891 177.142 176.094 0.262 0.000 1.054 38 V CA -0.306 62.154 62.300 0.267 0.000 1.106 38 V CB 0.492 32.373 31.823 0.097 0.000 0.957 38 V HN 0.267 nan 8.190 nan 0.000 0.486 39 H N 8.496 127.615 119.070 0.081 0.000 3.167 39 H HA -0.017 4.539 4.556 -0.000 0.000 0.306 39 H C -1.378 173.796 175.328 -0.258 0.000 0.965 39 H CA -0.929 54.850 56.048 -0.448 0.000 1.408 39 H CB 1.322 30.613 29.762 -0.785 0.000 1.406 39 H HN 0.426 nan 8.280 nan 0.000 0.576 40 P HA -0.135 nan 4.420 nan 0.000 0.218 40 P C 1.387 178.666 177.300 -0.036 0.000 1.148 40 P CA 1.644 64.647 63.100 -0.163 0.000 0.822 40 P CB -0.130 31.448 31.700 -0.204 0.000 0.784 41 G N 0.020 108.928 108.800 0.180 0.000 2.432 41 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 41 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 41 G C 1.673 176.561 174.900 -0.019 0.000 1.135 41 G CA 0.497 45.656 45.100 0.098 0.000 0.767 41 G HN 0.211 nan 8.290 nan 0.000 0.550 42 V N 0.709 120.613 119.914 -0.016 0.000 2.407 42 V HA 0.008 4.128 4.120 -0.000 0.000 0.245 42 V C 2.837 178.888 176.094 -0.071 0.000 1.041 42 V CA 0.985 63.239 62.300 -0.078 0.000 1.040 42 V CB -0.295 31.480 31.823 -0.081 0.000 0.671 42 V HN 0.327 nan 8.190 nan 0.000 0.455 43 L N 0.503 121.673 121.223 -0.089 0.000 2.127 43 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 43 L C 2.678 179.501 176.870 -0.077 0.000 1.089 43 L CA 1.465 56.227 54.840 -0.130 0.000 0.757 43 L CB -0.831 41.094 42.059 -0.222 0.000 0.899 43 L HN 0.371 nan 8.230 nan 0.000 0.434 44 A N 0.033 122.816 122.820 -0.061 0.000 2.070 44 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 44 A C 2.177 179.737 177.584 -0.040 0.000 1.159 44 A CA 1.270 53.280 52.037 -0.044 0.000 0.656 44 A CB -0.543 18.433 19.000 -0.041 0.000 0.800 44 A HN 0.429 nan 8.150 nan 0.000 0.453 45 L N -0.785 120.409 121.223 -0.048 0.000 2.492 45 L HA 0.122 4.462 4.340 -0.000 0.000 0.223 45 L C 1.400 178.250 176.870 -0.034 0.000 1.132 45 L CA 0.004 54.817 54.840 -0.045 0.000 0.850 45 L CB -0.354 41.671 42.059 -0.057 0.000 0.966 45 L HN 0.372 nan 8.230 nan 0.000 0.454 46 A N 0.279 123.083 122.820 -0.027 0.000 2.454 46 A HA 0.135 4.455 4.320 -0.000 0.000 0.260 46 A C 0.982 178.564 177.584 -0.003 0.000 1.106 46 A CA -0.051 51.980 52.037 -0.010 0.000 0.780 46 A CB 0.291 19.295 19.000 0.006 0.000 1.044 46 A HN 0.237 nan 8.150 nan 0.000 0.498 47 K N 2.431 122.830 120.400 -0.001 0.000 2.352 47 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 47 K C 1.303 177.910 176.600 0.012 0.000 1.038 47 K CA 0.611 56.899 56.287 0.001 0.000 1.023 47 K CB 0.384 32.882 32.500 -0.004 0.000 0.840 47 K HN 0.796 nan 8.250 nan 0.000 0.519 48 G N 1.871 110.683 108.800 0.021 0.000 2.494 48 G HA2 0.020 3.980 3.960 -0.000 0.000 0.270 48 G HA3 0.020 3.980 3.960 -0.000 0.000 0.270 48 G C -0.806 174.116 174.900 0.037 0.000 1.423 48 G CA -0.473 44.645 45.100 0.030 0.000 1.055 48 G HN 0.254 nan 8.290 nan 0.000 0.536 49 E N -0.347 119.878 120.200 0.042 0.000 2.167 49 E HA 0.331 4.681 4.350 -0.000 0.000 0.284 49 E C -0.606 176.036 176.600 0.070 0.000 1.016 49 E CA -0.565 55.863 56.400 0.047 0.000 0.817 49 E CB 0.973 30.695 29.700 0.035 0.000 1.080 49 E HN 0.217 nan 8.360 nan 0.000 0.397 50 L N 3.938 125.219 121.223 0.097 0.000 2.361 50 L HA 0.154 4.494 4.340 -0.000 0.000 0.278 50 L C -0.558 176.378 176.870 0.110 0.000 1.113 50 L CA -0.667 54.282 54.840 0.181 0.000 0.849 50 L CB 0.887 43.087 42.059 0.236 0.000 1.155 50 L HN 0.535 nan 8.230 nan 0.000 0.452 51 V N 5.930 125.848 119.914 0.006 0.000 2.266 51 V HA 0.232 4.352 4.120 -0.000 0.000 0.271 51 V C -1.876 173.991 176.094 -0.378 0.000 1.032 51 V CA -1.642 60.591 62.300 -0.111 0.000 0.806 51 V CB 0.926 32.710 31.823 -0.064 0.000 1.052 51 V HN 0.608 nan 8.190 nan 0.000 0.449 52 P HA 0.155 nan 4.420 nan 0.000 0.265 52 P C -0.505 176.630 177.300 -0.274 0.000 1.193 52 P CA 0.564 63.344 63.100 -0.533 0.000 0.765 52 P CB 1.785 33.417 31.700 -0.114 0.000 0.823 65 E N 0.931 121.122 120.200 -0.016 0.000 2.086 65 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 65 E C 1.629 178.219 176.600 -0.018 0.000 1.012 65 E CA 2.435 58.824 56.400 -0.017 0.000 0.812 65 E CB -0.397 29.294 29.700 -0.014 0.000 0.743 65 E HN 0.493 nan 8.360 nan 0.000 0.453 66 A N 0.269 123.080 122.820 -0.016 0.000 1.877 66 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 66 A C 2.360 179.934 177.584 -0.018 0.000 1.186 66 A CA 1.621 53.649 52.037 -0.015 0.000 0.620 66 A CB -0.799 18.192 19.000 -0.014 0.000 0.822 66 A HN 0.337 nan 8.150 nan 0.000 0.443 67 I N -0.237 120.321 120.570 -0.019 0.000 2.113 67 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 67 I C 2.672 178.774 176.117 -0.024 0.000 1.064 67 I CA 2.035 63.323 61.300 -0.020 0.000 1.320 67 I CB -1.013 36.976 38.000 -0.018 0.000 1.028 67 I HN 0.295 nan 8.210 nan 0.000 0.406 68 T N 0.870 115.406 114.554 -0.029 0.000 2.622 68 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 68 T C 2.078 176.758 174.700 -0.033 0.000 1.047 68 T CA 1.689 63.765 62.100 -0.040 0.000 1.159 68 T CB -0.550 68.290 68.868 -0.046 0.000 0.863 68 T HN 0.523 nan 8.240 nan 0.000 0.422 69 A N 1.610 124.415 122.820 -0.026 0.000 1.958 69 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 69 A C 2.267 179.842 177.584 -0.016 0.000 1.178 69 A CA 2.269 54.294 52.037 -0.020 0.000 0.642 69 A CB -0.589 18.401 19.000 -0.016 0.000 0.816 69 A HN 0.328 nan 8.150 nan 0.000 0.453 70 R N -0.634 119.857 120.500 -0.016 0.000 2.090 70 R HA -0.003 4.337 4.340 -0.000 0.000 0.228 70 R C 1.842 178.136 176.300 -0.009 0.000 1.110 70 R CA 1.073 57.166 56.100 -0.011 0.000 0.973 70 R CB -0.612 29.680 30.300 -0.013 0.000 0.869 70 R HN 0.386 nan 8.270 nan 0.000 0.440 71 L N 0.579 121.793 121.223 -0.014 0.000 1.989 71 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 71 L C 2.311 179.175 176.870 -0.011 0.000 1.071 71 L CA 1.812 56.645 54.840 -0.012 0.000 0.749 71 L CB -1.171 40.871 42.059 -0.027 0.000 0.890 71 L HN 0.250 nan 8.230 nan 0.000 0.431 72 I N -0.377 120.181 120.570 -0.020 0.000 2.163 72 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 72 I C 2.715 178.829 176.117 -0.005 0.000 1.085 72 I CA 1.258 62.549 61.300 -0.014 0.000 1.347 72 I CB -0.608 37.380 38.000 -0.019 0.000 1.044 72 I HN 0.205 nan 8.210 nan 0.000 0.408 73 A N 1.395 124.212 122.820 -0.006 0.000 1.873 73 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 73 A C 2.338 179.923 177.584 0.003 0.000 1.193 73 A CA 1.738 53.774 52.037 -0.002 0.000 0.629 73 A CB -1.036 17.963 19.000 -0.003 0.000 0.826 73 A HN 0.401 nan 8.150 nan 0.000 0.447 74 L N -0.953 120.273 121.223 0.005 0.000 2.017 74 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 74 L C 3.146 180.024 176.870 0.013 0.000 1.073 74 L CA 1.159 56.005 54.840 0.011 0.000 0.745 74 L CB -0.707 41.361 42.059 0.015 0.000 0.894 74 L HN 0.467 nan 8.230 nan 0.000 0.432 75 A N 0.293 123.120 122.820 0.011 0.000 1.883 75 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 75 A C 2.353 179.943 177.584 0.010 0.000 1.186 75 A CA 1.701 53.745 52.037 0.012 0.000 0.624 75 A CB -0.570 18.435 19.000 0.008 0.000 0.822 75 A HN 0.334 nan 8.150 nan 0.000 0.444 76 R N -0.173 120.332 120.500 0.008 0.000 2.193 76 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 76 R C 1.355 177.660 176.300 0.008 0.000 1.110 76 R CA 1.291 57.395 56.100 0.007 0.000 0.988 76 R CB -0.202 30.100 30.300 0.004 0.000 0.871 76 R HN 0.668 nan 8.270 nan 0.000 0.458 77 E N -0.445 119.760 120.200 0.009 0.000 2.502 77 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 77 E C 0.663 177.270 176.600 0.012 0.000 1.062 77 E CA 0.320 56.726 56.400 0.010 0.000 0.867 77 E CB 0.484 30.191 29.700 0.011 0.000 0.888 77 E HN 0.496 nan 8.360 nan 0.000 0.510 78 G N 2.132 110.940 108.800 0.013 0.000 2.137 78 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.237 78 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.237 78 G C 0.044 174.957 174.900 0.022 0.000 1.002 78 G CA -0.036 45.073 45.100 0.016 0.000 0.702 78 G HN 0.150 nan 8.290 nan 0.000 0.515 79 R N -0.850 119.665 120.500 0.025 0.000 2.598 79 R HA 0.585 4.925 4.340 -0.000 0.000 0.279 79 R C -0.050 176.278 176.300 0.047 0.000 0.984 79 R CA -0.784 55.337 56.100 0.034 0.000 0.999 79 R CB 1.913 32.232 30.300 0.032 0.000 1.114 79 R HN 0.059 nan 8.270 nan 0.000 0.493 80 V N 3.409 123.364 119.914 0.068 0.000 2.348 80 V HA 0.219 4.339 4.120 -0.000 0.000 0.270 80 V C -0.126 176.041 176.094 0.121 0.000 1.037 80 V CA -0.352 62.014 62.300 0.109 0.000 0.872 80 V CB 1.237 33.149 31.823 0.148 0.000 1.002 80 V HN 0.446 nan 8.190 nan 0.000 0.464 81 V N 5.004 124.992 119.914 0.125 0.000 2.815 81 V HA 0.980 5.100 4.120 -0.000 0.000 0.314 81 V C -0.090 176.110 176.094 0.176 0.000 1.064 81 V CA -0.294 62.077 62.300 0.119 0.000 0.952 81 V CB 2.193 34.058 31.823 0.070 0.000 1.020 81 V HN 0.988 nan 8.190 nan 0.000 0.439 82 A N 4.683 127.594 122.820 0.152 0.000 2.356 82 A HA 0.845 5.165 4.320 -0.000 0.000 0.310 82 A C -0.731 176.927 177.584 0.124 0.000 1.075 82 A CA -0.821 51.320 52.037 0.173 0.000 0.746 82 A CB 1.415 20.504 19.000 0.148 0.000 1.221 82 A HN 0.866 nan 8.150 nan 0.000 0.443 83 R N 2.226 122.798 120.500 0.120 0.000 2.204 83 R HA 0.505 4.845 4.340 -0.000 0.000 0.341 83 R C -1.402 174.964 176.300 0.110 0.000 1.035 83 R CA -0.404 55.751 56.100 0.091 0.000 0.887 83 R CB 0.182 30.519 30.300 0.061 0.000 1.114 83 R HN 0.590 nan 8.270 nan 0.000 0.473 84 L N 4.491 125.790 121.223 0.127 0.000 2.257 84 L HA 0.463 4.803 4.340 -0.000 0.000 0.290 84 L C -0.874 176.080 176.870 0.141 0.000 1.044 84 L CA 0.229 55.149 54.840 0.134 0.000 0.810 84 L CB 0.711 42.859 42.059 0.148 0.000 1.193 84 L HN 0.614 nan 8.230 nan 0.000 0.425 85 K N 3.455 123.928 120.400 0.122 0.000 2.318 85 K HA 0.681 5.001 4.320 -0.000 0.000 0.249 85 K C -0.100 176.580 176.600 0.134 0.000 0.942 85 K CA -0.904 55.458 56.287 0.125 0.000 0.808 85 K CB 1.583 34.147 32.500 0.108 0.000 1.189 85 K HN 0.739 nan 8.250 nan 0.000 0.428 86 G N 0.364 109.257 108.800 0.154 0.000 2.491 86 G HA2 0.393 4.352 3.960 -0.000 0.000 0.242 86 G HA3 0.393 4.352 3.960 -0.000 0.000 0.242 86 G C 0.605 175.607 174.900 0.170 0.000 1.266 86 G CA 0.521 45.730 45.100 0.181 0.000 0.844 86 G HN 0.777 nan 8.290 nan 0.000 0.571 87 G N 0.837 109.748 108.800 0.186 0.000 2.556 87 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.283 87 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.283 87 G C 0.076 175.066 174.900 0.150 0.000 1.177 87 G CA 0.510 45.724 45.100 0.189 0.000 0.978 87 G HN 0.977 nan 8.290 nan 0.000 0.554 88 D N 1.281 121.769 120.400 0.145 0.000 2.192 88 D HA 0.498 5.138 4.640 -0.000 0.000 0.246 88 D C -1.240 175.126 176.300 0.111 0.000 1.042 88 D CA -1.564 52.509 54.000 0.121 0.000 0.847 88 D CB 1.936 42.806 40.800 0.117 0.000 1.186 88 D HN 0.004 nan 8.370 nan 0.000 0.461 89 P HA -0.073 nan 4.420 nan 0.000 0.219 89 P C 1.107 178.449 177.300 0.070 0.000 1.146 89 P CA 1.167 64.320 63.100 0.089 0.000 0.808 89 P CB 0.216 31.974 31.700 0.096 0.000 0.779 90 M N -2.270 117.368 119.600 0.064 0.000 2.371 90 M HA 0.122 4.602 4.480 -0.000 0.000 0.246 90 M C 0.048 176.350 176.300 0.004 0.000 1.103 90 M CA 0.004 55.324 55.300 0.033 0.000 1.010 90 M CB 0.051 32.671 32.600 0.033 0.000 1.457 90 M HN -0.292 nan 8.290 nan 0.000 0.486 91 V N 1.608 121.549 119.914 0.045 0.000 2.364 91 V HA 0.250 4.370 4.120 -0.000 0.000 0.272 91 V C 0.245 176.423 176.094 0.140 0.000 1.036 91 V CA -0.504 61.821 62.300 0.042 0.000 0.880 91 V CB -0.234 31.673 31.823 0.139 0.000 0.991 91 V HN 0.500 nan 8.190 nan 0.000 0.460 92 F N 3.528 123.511 119.950 0.056 0.000 3.004 92 F HA -0.234 4.293 4.527 -0.000 0.000 0.264 92 F C 1.240 177.063 175.800 0.038 0.000 0.979 92 F CA 0.865 58.895 58.000 0.050 0.000 0.896 92 F CB -0.882 38.157 39.000 0.066 0.000 0.813 92 F HN 0.703 nan 8.300 nan 0.000 0.804 93 G N 0.118 108.996 108.800 0.130 0.000 3.310 93 G HA2 0.639 4.599 3.960 -0.000 0.000 0.174 93 G HA3 0.639 4.599 3.960 -0.000 0.000 0.174 93 G C 0.265 175.193 174.900 0.045 0.000 1.097 93 G CA -0.724 44.432 45.100 0.093 0.000 0.795 93 G HN 0.157 nan 8.290 nan 0.000 0.670 94 R N 0.094 120.608 120.500 0.023 0.000 2.642 94 R HA 0.223 4.563 4.340 -0.000 0.000 0.435 94 R C 1.772 178.063 176.300 -0.015 0.000 1.046 94 R CA 0.313 56.413 56.100 -0.000 0.000 1.103 94 R CB 1.070 31.367 30.300 -0.004 0.000 1.425 94 R HN 0.521 nan 8.270 nan 0.000 0.586 95 G N 0.491 109.288 108.800 -0.005 0.000 2.469 95 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 95 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 95 G C 1.344 176.224 174.900 -0.034 0.000 1.150 95 G CA 1.162 46.255 45.100 -0.012 0.000 0.763 95 G HN 0.429 nan 8.290 nan 0.000 0.561 96 G N 0.502 109.284 108.800 -0.030 0.000 2.418 96 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 96 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 96 G C 1.631 176.503 174.900 -0.047 0.000 1.158 96 G CA 1.066 46.147 45.100 -0.031 0.000 0.771 96 G HN 0.541 nan 8.290 nan 0.000 0.545 97 E N 0.495 120.667 120.200 -0.046 0.000 2.072 97 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 97 E C 2.419 178.969 176.600 -0.083 0.000 0.985 97 E CA 1.040 57.410 56.400 -0.051 0.000 0.801 97 E CB -0.116 29.562 29.700 -0.037 0.000 0.750 97 E HN 0.570 nan 8.360 nan 0.000 0.452 98 E N 0.891 121.032 120.200 -0.098 0.000 2.077 98 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 98 E C 2.132 178.564 176.600 -0.280 0.000 0.989 98 E CA 0.932 57.241 56.400 -0.151 0.000 0.800 98 E CB -0.139 29.485 29.700 -0.126 0.000 0.746 98 E HN 0.219 nan 8.360 nan 0.000 0.452 99 A N 1.462 124.102 122.820 -0.300 0.000 1.877 99 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 99 A C 2.234 179.625 177.584 -0.322 0.000 1.186 99 A CA 1.033 52.761 52.037 -0.515 0.000 0.620 99 A CB -0.738 18.153 19.000 -0.181 0.000 0.822 99 A HN 0.132 nan 8.150 nan 0.000 0.443 100 L N -0.775 120.369 121.223 -0.132 0.000 2.013 100 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 100 L C 3.145 179.969 176.870 -0.076 0.000 1.073 100 L CA 1.276 56.081 54.840 -0.059 0.000 0.753 100 L CB -0.585 41.453 42.059 -0.035 0.000 0.890 100 L HN 0.487 nan 8.230 nan 0.000 0.432 101 A N 0.039 122.793 122.820 -0.110 0.000 1.877 101 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 101 A C 2.218 179.738 177.584 -0.106 0.000 1.186 101 A CA 1.497 53.478 52.037 -0.093 0.000 0.620 101 A CB -0.754 18.190 19.000 -0.093 0.000 0.822 101 A HN 0.359 nan 8.150 nan 0.000 0.443 102 L N -1.259 119.837 121.223 -0.211 0.000 2.012 102 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 102 L C 2.819 179.680 176.870 -0.015 0.000 1.073 102 L CA 1.995 56.715 54.840 -0.199 0.000 0.748 102 L CB -0.457 41.277 42.059 -0.542 0.000 0.891 102 L HN 0.463 nan 8.230 nan 0.000 0.431 103 R N 0.419 120.944 120.500 0.041 0.000 2.073 103 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 103 R C 2.388 178.738 176.300 0.083 0.000 1.134 103 R CA 1.367 57.583 56.100 0.192 0.000 0.952 103 R CB -0.112 30.333 30.300 0.241 0.000 0.850 103 R HN 0.173 nan 8.270 nan 0.000 0.433 104 R N -0.539 119.982 120.500 0.034 0.000 2.237 104 R HA 0.008 4.348 4.340 -0.000 0.000 0.219 104 R C 1.633 177.941 176.300 0.014 0.000 1.080 104 R CA 1.030 57.141 56.100 0.019 0.000 0.995 104 R CB 0.001 30.302 30.300 0.003 0.000 0.875 104 R HN 0.251 nan 8.270 nan 0.000 0.462 105 A N 0.018 122.844 122.820 0.011 0.000 2.275 105 A HA 0.267 4.587 4.320 -0.000 0.000 0.212 105 A C 1.308 178.905 177.584 0.022 0.000 1.201 105 A CA 0.462 52.503 52.037 0.007 0.000 0.843 105 A CB 0.055 19.051 19.000 -0.007 0.000 0.873 105 A HN 0.357 nan 8.150 nan 0.000 0.492 106 G N -0.153 108.671 108.800 0.040 0.000 2.225 106 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.267 106 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.267 106 G C 0.004 174.937 174.900 0.054 0.000 1.024 106 G CA 0.406 45.534 45.100 0.046 0.000 0.784 106 G HN 0.342 nan 8.290 nan 0.000 0.507 107 I N 0.710 121.327 120.570 0.078 0.000 2.395 107 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 107 I C -1.819 174.388 176.117 0.151 0.000 1.023 107 I CA -2.958 58.391 61.300 0.081 0.000 1.350 107 I CB 0.839 38.870 38.000 0.052 0.000 1.409 107 I HN -0.144 nan 8.210 nan 0.000 0.507 108 P HA 0.247 nan 4.420 nan 0.000 0.271 108 P C -0.912 176.428 177.300 0.067 0.000 1.216 108 P CA 0.228 63.338 63.100 0.016 0.000 0.771 108 P CB 0.335 32.010 31.700 -0.042 0.000 0.864 109 F N -0.295 119.570 119.950 -0.142 0.000 2.668 109 F HA 0.736 5.263 4.527 -0.000 0.000 0.309 109 F C -1.335 174.363 175.800 -0.170 0.000 1.117 109 F CA -1.235 56.648 58.000 -0.195 0.000 0.951 109 F CB 1.800 40.730 39.000 -0.117 0.000 1.323 109 F HN 0.258 nan 8.300 nan 0.000 0.451 110 E N 1.605 121.770 120.200 -0.058 0.000 2.331 110 E HA 0.655 5.005 4.350 -0.000 0.000 0.275 110 E C -2.152 174.592 176.600 0.241 0.000 0.895 110 E CA -1.012 55.381 56.400 -0.011 0.000 0.753 110 E CB 2.742 32.455 29.700 0.022 0.000 1.216 110 E HN 0.698 nan 8.360 nan 0.000 0.434 111 V N 3.789 123.830 119.914 0.213 0.000 2.394 111 V HA 0.338 4.458 4.120 -0.000 0.000 0.282 111 V C -0.420 175.776 176.094 0.171 0.000 1.031 111 V CA -0.737 61.694 62.300 0.219 0.000 0.881 111 V CB 1.471 33.413 31.823 0.198 0.000 0.982 111 V HN 0.511 nan 8.190 nan 0.000 0.451 112 V N 7.776 127.791 119.914 0.169 0.000 2.313 112 V HA 0.326 4.446 4.120 -0.000 0.000 0.278 112 V C -2.262 173.889 176.094 0.095 0.000 1.017 112 V CA -1.924 60.448 62.300 0.120 0.000 0.823 112 V CB 1.395 33.280 31.823 0.102 0.000 1.010 112 V HN 0.740 nan 8.190 nan 0.000 0.443 113 P HA 0.317 nan 4.420 nan 0.000 0.268 113 P C 0.209 177.554 177.300 0.075 0.000 1.208 113 P CA 0.357 63.504 63.100 0.079 0.000 0.777 113 P CB 0.742 32.485 31.700 0.072 0.000 0.875 114 G N 0.222 109.074 108.800 0.086 0.000 2.642 114 G HA2 0.465 4.425 3.960 -0.000 0.000 0.293 114 G HA3 0.465 4.425 3.960 -0.000 0.000 0.293 114 G C -1.203 173.764 174.900 0.112 0.000 1.341 114 G CA -0.656 44.496 45.100 0.088 0.000 0.916 114 G HN 0.318 nan 8.290 nan 0.000 0.474 115 V N 1.882 121.873 119.914 0.129 0.000 2.450 115 V HA 0.248 4.368 4.120 -0.000 0.000 0.281 115 V C 1.367 177.604 176.094 0.239 0.000 1.019 115 V CA 0.099 62.507 62.300 0.180 0.000 1.062 115 V CB 0.278 32.237 31.823 0.228 0.000 0.979 115 V HN 0.995 nan 8.190 nan 0.000 0.477 116 T N 2.090 116.754 114.554 0.182 0.000 2.813 116 T HA 0.127 4.477 4.350 -0.000 0.000 0.297 116 T C 1.371 176.164 174.700 0.155 0.000 1.036 116 T CA 0.021 62.227 62.100 0.176 0.000 1.044 116 T CB 1.121 70.074 68.868 0.142 0.000 0.993 116 T HN 0.783 nan 8.240 nan 0.000 0.535 117 S N 1.116 116.899 115.700 0.139 0.000 2.395 117 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 117 S C 2.476 177.027 174.600 -0.081 0.000 1.027 117 S CA 0.371 58.583 58.200 0.020 0.000 0.965 117 S CB -1.102 62.149 63.200 0.086 0.000 0.812 117 S HN 1.046 nan 8.310 nan 0.000 0.482 118 A N 1.269 124.089 122.820 0.000 0.000 1.948 118 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 118 A C 2.283 179.818 177.584 -0.082 0.000 1.177 118 A CA 2.151 54.182 52.037 -0.009 0.000 0.636 118 A CB -0.776 18.280 19.000 0.094 0.000 0.815 118 A HN 0.500 nan 8.150 nan 0.000 0.449 119 V N -1.932 117.928 119.914 -0.089 0.000 2.854 119 V HA 0.119 4.239 4.120 -0.000 0.000 0.236 119 V C 2.691 178.661 176.094 -0.207 0.000 1.157 119 V CA 0.946 63.149 62.300 -0.162 0.000 1.187 119 V CB -0.983 30.778 31.823 -0.103 0.000 0.949 119 V HN 0.521 nan 8.190 nan 0.000 0.488 120 G N 0.449 109.141 108.800 -0.179 0.000 2.440 120 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 120 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 120 G C 1.720 176.139 174.900 -0.801 0.000 1.154 120 G CA 1.345 46.276 45.100 -0.282 0.000 0.767 120 G HN 0.580 nan 8.290 nan 0.000 0.552 121 A N 0.435 122.638 122.820 -1.029 0.000 1.933 121 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 121 A C 2.381 179.617 177.584 -0.579 0.000 1.175 121 A CA 1.265 52.617 52.037 -1.141 0.000 0.628 121 A CB -0.306 18.287 19.000 -0.678 0.000 0.814 121 A HN 0.294 nan 8.150 nan 0.000 0.444 122 L N -0.275 120.704 121.223 -0.407 0.000 2.027 122 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 122 L C 2.748 179.435 176.870 -0.304 0.000 1.074 122 L CA 2.083 56.729 54.840 -0.323 0.000 0.745 122 L CB -1.633 40.269 42.059 -0.263 0.000 0.898 122 L HN 0.346 nan 8.230 nan 0.000 0.433 123 S N 0.200 115.736 115.700 -0.274 0.000 2.370 123 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 123 S C 2.130 176.634 174.600 -0.161 0.000 1.033 123 S CA 1.227 59.313 58.200 -0.191 0.000 1.011 123 S CB -0.223 62.892 63.200 -0.141 0.000 0.852 123 S HN 0.507 nan 8.310 nan 0.000 0.457 124 A N 0.972 123.665 122.820 -0.211 0.000 1.978 124 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 124 A C 1.889 179.433 177.584 -0.066 0.000 1.170 124 A CA 1.146 53.127 52.037 -0.092 0.000 0.636 124 A CB -0.552 18.396 19.000 -0.086 0.000 0.810 124 A HN 0.497 nan 8.150 nan 0.000 0.448 125 L N -1.401 119.736 121.223 -0.143 0.000 2.591 125 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 125 L C 1.530 178.316 176.870 -0.140 0.000 1.133 125 L CA 0.470 55.234 54.840 -0.128 0.000 0.880 125 L CB -0.129 41.826 42.059 -0.174 0.000 1.033 125 L HN 0.578 nan 8.230 nan 0.000 0.450 126 G N 0.832 109.549 108.800 -0.139 0.000 2.149 126 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 126 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 126 G C -0.064 174.725 174.900 -0.186 0.000 1.018 126 G CA -0.242 44.786 45.100 -0.121 0.000 0.728 126 G HN 0.229 nan 8.290 nan 0.000 0.508 127 L N 1.465 122.514 121.223 -0.291 0.000 2.305 127 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 127 L C -1.810 174.894 176.870 -0.276 0.000 1.013 127 L CA -2.220 52.337 54.840 -0.471 0.000 0.819 127 L CB 2.152 43.637 42.059 -0.955 0.000 1.227 127 L HN -0.004 nan 8.230 nan 0.000 0.417 128 P HA 0.296 nan 4.420 nan 0.000 0.287 128 P C 0.028 177.362 177.300 0.058 0.000 1.270 128 P CA -0.590 62.502 63.100 -0.013 0.000 0.844 128 P CB 2.224 33.958 31.700 0.057 0.000 1.068 129 L N 0.215 121.408 121.223 -0.051 0.000 2.554 129 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 129 L C 1.249 178.138 176.870 0.030 0.000 1.104 129 L CA 0.634 55.429 54.840 -0.075 0.000 0.866 129 L CB -0.044 41.760 42.059 -0.424 0.000 1.047 129 L HN 0.526 nan 8.230 nan 0.000 0.468 130 T N -3.374 111.219 114.554 0.064 0.000 2.906 130 T HA 0.499 4.849 4.350 -0.000 0.000 0.295 130 T C -1.018 173.790 174.700 0.180 0.000 1.075 130 T CA -0.601 61.581 62.100 0.137 0.000 1.005 130 T CB 2.713 71.668 68.868 0.146 0.000 1.136 130 T HN 0.059 nan 8.240 nan 0.000 0.498 131 H N 1.077 120.183 119.070 0.060 0.000 3.155 131 H HA 0.274 4.830 4.556 -0.000 0.000 0.328 131 H C 0.357 175.712 175.328 0.044 0.000 1.059 131 H CA -0.587 55.488 56.048 0.046 0.000 1.378 131 H CB 1.680 31.468 29.762 0.043 0.000 1.998 131 H HN 0.568 nan 8.280 nan 0.000 0.480 132 R N 2.263 122.693 120.500 -0.116 0.000 2.170 132 R HA -0.088 4.252 4.340 -0.000 0.000 0.242 132 R C 1.627 178.002 176.300 0.125 0.000 1.145 132 R CA 1.498 57.595 56.100 -0.004 0.000 0.984 132 R CB -0.547 29.706 30.300 -0.079 0.000 0.869 132 R HN 0.684 nan 8.270 nan 0.000 0.455 133 G N -1.058 107.946 108.800 0.341 0.000 2.796 133 G HA2 0.068 4.028 3.960 -0.000 0.000 0.210 133 G HA3 0.068 4.028 3.960 -0.000 0.000 0.210 133 G C 1.349 176.360 174.900 0.185 0.000 1.146 133 G CA -0.195 45.065 45.100 0.267 0.000 0.779 133 G HN 0.208 nan 8.290 nan 0.000 0.535 134 L N -0.806 120.549 121.223 0.220 0.000 2.717 134 L HA 0.556 4.896 4.340 -0.000 0.000 0.239 134 L C 0.640 177.565 176.870 0.092 0.000 1.086 134 L CA 0.263 55.143 54.840 0.068 0.000 0.897 134 L CB 0.721 42.730 42.059 -0.084 0.000 1.214 134 L HN 0.160 nan 8.230 nan 0.000 0.508 135 A N 0.257 123.161 122.820 0.140 0.000 2.500 135 A HA 0.578 4.898 4.320 -0.000 0.000 0.291 135 A C -0.258 177.412 177.584 0.143 0.000 1.048 135 A CA -0.508 51.609 52.037 0.134 0.000 0.791 135 A CB 0.914 19.995 19.000 0.135 0.000 1.309 135 A HN 0.169 nan 8.150 nan 0.000 0.397 136 R N 0.960 121.533 120.500 0.123 0.000 2.577 136 R HA 0.339 4.679 4.340 -0.000 0.000 0.344 136 R C -0.092 176.274 176.300 0.109 0.000 1.037 136 R CA 0.731 56.896 56.100 0.108 0.000 1.102 136 R CB 0.634 30.978 30.300 0.074 0.000 1.313 136 R HN 0.881 nan 8.270 nan 0.000 0.561 137 S N -0.104 115.684 115.700 0.148 0.000 2.552 137 S HA 0.598 5.068 4.470 -0.000 0.000 0.272 137 S C -0.944 173.798 174.600 0.238 0.000 1.150 137 S CA -1.111 57.159 58.200 0.117 0.000 0.849 137 S CB 1.378 64.602 63.200 0.040 0.000 1.113 137 S HN 0.210 nan 8.310 nan 0.000 0.458 138 F N -0.678 119.311 119.950 0.066 0.000 2.613 138 F HA 1.014 5.541 4.527 0.000 0.000 0.310 138 F C -0.746 175.101 175.800 0.079 0.000 1.085 138 F CA -0.892 57.155 58.000 0.078 0.000 0.945 138 F CB 1.159 40.203 39.000 0.073 0.000 1.298 138 F HN 1.032 nan 8.300 nan 0.000 0.455 139 A N 1.608 124.592 122.820 0.274 0.000 2.498 139 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 139 A C -1.914 175.831 177.584 0.268 0.000 1.075 139 A CA -0.916 51.219 52.037 0.163 0.000 0.714 139 A CB 1.858 20.926 19.000 0.112 0.000 1.299 139 A HN 0.966 nan 8.150 nan 0.000 0.407 140 V N 0.244 120.315 119.914 0.261 0.000 2.656 140 V HA 0.898 5.018 4.120 -0.000 0.000 0.307 140 V C 0.275 176.547 176.094 0.297 0.000 1.051 140 V CA 0.192 62.660 62.300 0.279 0.000 0.893 140 V CB 1.296 33.361 31.823 0.403 0.000 0.999 140 V HN 1.772 nan 8.190 nan 0.000 0.426 141 A N 2.541 125.381 122.820 0.033 0.000 2.557 141 A HA 0.959 5.279 4.320 -0.000 0.000 0.292 141 A C -0.299 177.014 177.584 -0.452 0.000 1.139 141 A CA -0.091 51.897 52.037 -0.082 0.000 0.665 141 A CB 1.777 20.817 19.000 0.068 0.000 1.285 141 A HN 0.975 nan 8.150 nan 0.000 0.433 142 T N -2.331 112.003 114.554 -0.367 0.000 2.936 142 T HA 0.618 4.968 4.350 -0.000 0.000 0.282 142 T C 0.611 175.224 174.700 -0.146 0.000 1.003 142 T CA 0.104 62.044 62.100 -0.266 0.000 1.005 142 T CB 1.661 70.540 68.868 0.020 0.000 1.097 142 T HN 1.684 nan 8.240 nan 0.000 0.532 143 G N -1.273 107.377 108.800 -0.250 0.000 3.774 143 G HA2 0.160 4.120 3.960 -0.000 0.000 0.287 143 G HA3 0.160 4.120 3.960 -0.000 0.000 0.287 143 G C 0.851 175.599 174.900 -0.253 0.000 1.030 143 G CA -0.360 44.610 45.100 -0.218 0.000 0.824 143 G HN 0.861 nan 8.290 nan 0.000 0.518 144 H N 0.690 119.708 119.070 -0.087 0.000 2.428 144 H HA 0.008 4.564 4.556 -0.000 0.000 0.296 144 H C -0.181 175.138 175.328 -0.014 0.000 1.062 144 H CA 0.869 56.880 56.048 -0.062 0.000 1.350 144 H CB 0.778 30.522 29.762 -0.031 0.000 1.403 144 H HN 0.280 nan 8.280 nan 0.000 0.533 145 D N 1.609 122.069 120.400 0.101 0.000 2.432 145 D HA 0.104 4.744 4.640 -0.000 0.000 0.265 145 D C -1.642 174.682 176.300 0.040 0.000 1.160 145 D CA -1.396 52.648 54.000 0.073 0.000 0.911 145 D CB 1.648 42.493 40.800 0.076 0.000 1.052 145 D HN 0.215 nan 8.370 nan 0.000 0.508 146 P HA -0.107 nan 4.420 nan 0.000 0.228 146 P C 1.114 178.426 177.300 0.021 0.000 1.151 146 P CA 0.443 63.551 63.100 0.014 0.000 0.770 146 P CB 0.484 32.190 31.700 0.010 0.000 0.786 147 A N -0.670 122.167 122.820 0.027 0.000 2.067 147 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 147 A C 1.083 178.681 177.584 0.023 0.000 1.156 147 A CA 0.472 52.523 52.037 0.024 0.000 0.683 147 A CB -0.799 18.216 19.000 0.025 0.000 0.808 147 A HN 0.115 nan 8.150 nan 0.000 0.455 148 L N 0.684 121.923 121.223 0.028 0.000 2.380 148 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 148 L C -2.257 174.629 176.870 0.026 0.000 1.138 148 L CA -1.758 53.099 54.840 0.029 0.000 0.832 148 L CB -0.060 42.022 42.059 0.039 0.000 1.124 148 L HN 0.009 nan 8.230 nan 0.000 0.454 149 P HA 0.204 nan 4.420 nan 0.000 0.271 149 P C -0.596 176.720 177.300 0.026 0.000 1.218 149 P CA -0.256 62.855 63.100 0.018 0.000 0.780 149 P CB 0.533 32.239 31.700 0.011 0.000 0.901 150 L N 3.991 125.230 121.223 0.026 0.000 2.416 150 L HA 0.479 4.819 4.340 -0.000 0.000 0.262 150 L C -1.637 175.252 176.870 0.032 0.000 1.093 150 L CA -2.040 52.823 54.840 0.039 0.000 0.801 150 L CB 0.390 42.482 42.059 0.055 0.000 1.191 150 L HN 0.306 nan 8.230 nan 0.000 0.459 151 P HA 0.166 nan 4.420 nan 0.000 0.277 151 P C -1.255 176.053 177.300 0.014 0.000 1.276 151 P CA -0.554 62.568 63.100 0.036 0.000 0.788 151 P CB 0.732 32.470 31.700 0.062 0.000 1.114 152 R N -0.158 120.337 120.500 -0.009 0.000 2.476 152 R HA 0.684 5.024 4.340 -0.000 0.000 0.305 152 R C -1.364 174.926 176.300 -0.017 0.000 0.965 152 R CA -0.406 55.662 56.100 -0.052 0.000 0.867 152 R CB 1.036 31.286 30.300 -0.083 0.000 1.176 152 R HN 0.690 nan 8.270 nan 0.000 0.447 153 A N 2.699 125.528 122.820 0.015 0.000 2.599 153 A HA 0.281 4.601 4.320 -0.000 0.000 0.290 153 A C -0.555 177.110 177.584 0.136 0.000 1.101 153 A CA -0.736 51.343 52.037 0.070 0.000 0.674 153 A CB 1.303 20.367 19.000 0.107 0.000 1.277 153 A HN 0.697 nan 8.150 nan 0.000 0.419 154 D N 0.417 120.909 120.400 0.153 0.000 2.144 154 D HA 0.037 4.677 4.640 -0.000 0.000 0.199 154 D C 0.335 176.809 176.300 0.290 0.000 0.984 154 D CA 2.123 56.243 54.000 0.200 0.000 0.834 154 D CB 0.057 40.947 40.800 0.149 0.000 0.955 154 D HN 0.481 nan 8.370 nan 0.000 0.465 155 T N 0.664 115.377 114.554 0.266 0.000 2.841 155 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 155 T C -0.680 174.175 174.700 0.258 0.000 0.991 155 T CA -0.684 61.545 62.100 0.215 0.000 0.966 155 T CB 2.201 71.167 68.868 0.163 0.000 0.962 155 T HN -0.148 nan 8.240 nan 0.000 0.438 156 L N 4.248 125.588 121.223 0.195 0.000 2.346 156 L HA 0.839 5.179 4.340 -0.000 0.000 0.276 156 L C -1.269 175.653 176.870 0.086 0.000 1.006 156 L CA -0.659 54.296 54.840 0.192 0.000 0.817 156 L CB 1.735 43.954 42.059 0.267 0.000 1.272 156 L HN 0.461 nan 8.230 nan 0.000 0.421 157 V N 6.164 126.138 119.914 0.100 0.000 2.487 157 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 157 V C -0.397 175.697 176.094 -0.001 0.000 1.028 157 V CA -0.498 61.823 62.300 0.035 0.000 0.860 157 V CB 1.651 33.504 31.823 0.049 0.000 0.991 157 V HN 0.622 nan 8.190 nan 0.000 0.427 158 L N 5.759 126.949 121.223 -0.056 0.000 2.362 158 L HA 0.611 4.951 4.340 -0.000 0.000 0.275 158 L C -0.791 175.984 176.870 -0.158 0.000 0.998 158 L CA -0.633 54.139 54.840 -0.114 0.000 0.820 158 L CB 2.017 44.013 42.059 -0.104 0.000 1.270 158 L HN 0.428 nan 8.230 nan 0.000 0.415 159 L N 5.776 126.864 121.223 -0.225 0.000 2.257 159 L HA 0.602 4.942 4.340 -0.000 0.000 0.290 159 L C -0.005 176.683 176.870 -0.303 0.000 1.044 159 L CA -0.151 54.563 54.840 -0.211 0.000 0.810 159 L CB 1.004 42.937 42.059 -0.209 0.000 1.193 159 L HN 0.597 nan 8.230 nan 0.000 0.425 160 M N 3.500 122.905 119.600 -0.325 0.000 2.603 160 M HA 0.646 5.126 4.480 -0.000 0.000 0.275 160 M C -3.125 172.912 176.300 -0.439 0.000 1.226 160 M CA -2.035 52.944 55.300 -0.535 0.000 0.870 160 M CB 1.777 34.127 32.600 -0.418 0.000 1.716 160 M HN -0.013 nan 8.290 nan 0.000 0.482 161 P HA 0.377 nan 4.420 nan 0.000 0.276 161 P C 0.728 177.788 177.300 -0.401 0.000 1.230 161 P CA -0.380 62.478 63.100 -0.403 0.000 0.776 161 P CB 0.662 32.034 31.700 -0.546 0.000 0.888 162 L N 2.101 123.193 121.223 -0.219 0.000 2.353 162 L HA -0.205 4.135 4.340 -0.000 0.000 0.220 162 L C 1.987 178.792 176.870 -0.108 0.000 1.133 162 L CA 1.347 56.102 54.840 -0.141 0.000 0.798 162 L CB -0.952 41.068 42.059 -0.066 0.000 0.922 162 L HN 0.629 nan 8.230 nan 0.000 0.445 163 H N -2.294 116.749 119.070 -0.044 0.000 2.559 163 H HA -0.043 4.513 4.556 -0.000 0.000 0.273 163 H C 1.796 177.106 175.328 -0.031 0.000 1.000 163 H CA 1.152 57.182 56.048 -0.030 0.000 1.195 163 H CB -0.663 29.089 29.762 -0.018 0.000 1.368 163 H HN 0.250 nan 8.280 nan 0.000 0.592 164 T N -2.246 112.175 114.554 -0.221 0.000 3.105 164 T HA 0.208 4.558 4.350 -0.000 0.000 0.253 164 T C 1.633 176.289 174.700 -0.073 0.000 1.047 164 T CA -0.241 61.801 62.100 -0.098 0.000 0.944 164 T CB -0.357 68.398 68.868 -0.188 0.000 1.016 164 T HN 0.325 nan 8.240 nan 0.000 0.544 165 L N 0.992 122.170 121.223 -0.074 0.000 2.043 165 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 165 L C 2.998 179.851 176.870 -0.028 0.000 1.075 165 L CA 1.680 56.486 54.840 -0.057 0.000 0.752 165 L CB -1.032 40.996 42.059 -0.052 0.000 0.891 165 L HN 0.524 nan 8.230 nan 0.000 0.432 166 G N -0.441 108.354 108.800 -0.009 0.000 2.446 166 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 166 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 166 G C 1.547 176.449 174.900 0.002 0.000 1.168 166 G CA 0.786 45.886 45.100 0.000 0.000 0.771 166 G HN 0.499 nan 8.290 nan 0.000 0.551 167 G N 0.604 109.408 108.800 0.006 0.000 2.408 167 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.217 167 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.217 167 G C 1.794 176.694 174.900 0.001 0.000 1.150 167 G CA 0.532 45.636 45.100 0.008 0.000 0.776 167 G HN 0.414 nan 8.290 nan 0.000 0.542 168 L N 0.123 121.338 121.223 -0.013 0.000 2.141 168 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 168 L C 2.768 179.638 176.870 0.001 0.000 1.094 168 L CA 1.172 56.004 54.840 -0.014 0.000 0.763 168 L CB -0.275 41.760 42.059 -0.041 0.000 0.908 168 L HN 0.232 nan 8.230 nan 0.000 0.437 169 K N 0.687 121.085 120.400 -0.003 0.000 2.063 169 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 169 K C 1.853 178.464 176.600 0.018 0.000 1.048 169 K CA 1.676 57.966 56.287 0.005 0.000 0.928 169 K CB 0.047 32.546 32.500 -0.001 0.000 0.713 169 K HN 0.378 nan 8.250 nan 0.000 0.442 170 E N -0.113 120.096 120.200 0.014 0.000 2.051 170 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 170 E C 2.167 178.781 176.600 0.023 0.000 0.991 170 E CA 0.945 57.355 56.400 0.016 0.000 0.799 170 E CB 0.012 29.720 29.700 0.013 0.000 0.748 170 E HN 0.195 nan 8.360 nan 0.000 0.449 171 R N 0.554 121.069 120.500 0.024 0.000 2.092 171 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 171 R C 2.419 178.751 176.300 0.054 0.000 1.119 171 R CA 0.802 56.920 56.100 0.030 0.000 0.970 171 R CB -0.649 29.667 30.300 0.027 0.000 0.864 171 R HN 0.270 nan 8.270 nan 0.000 0.440 172 L N 0.359 121.627 121.223 0.076 0.000 2.093 172 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 172 L C 2.334 179.302 176.870 0.163 0.000 1.085 172 L CA 0.867 55.800 54.840 0.154 0.000 0.755 172 L CB -0.410 41.718 42.059 0.117 0.000 0.904 172 L HN 0.077 nan 8.230 nan 0.000 0.435 173 L N -0.466 120.810 121.223 0.089 0.000 2.362 173 L HA -0.163 4.177 4.340 -0.000 0.000 0.219 173 L C 1.928 178.822 176.870 0.040 0.000 1.134 173 L CA 0.903 55.785 54.840 0.070 0.000 0.807 173 L CB -0.311 41.772 42.059 0.040 0.000 0.927 173 L HN 0.290 nan 8.230 nan 0.000 0.447 174 E N -0.647 119.567 120.200 0.024 0.000 2.502 174 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 174 E C 1.580 178.144 176.600 -0.061 0.000 1.062 174 E CA 0.062 56.455 56.400 -0.012 0.000 0.867 174 E CB 0.356 30.051 29.700 -0.007 0.000 0.888 174 E HN 0.280 nan 8.360 nan 0.000 0.510 175 R N -0.888 119.562 120.500 -0.082 0.000 2.492 175 R HA 0.230 4.570 4.340 -0.000 0.000 0.219 175 R C -0.314 175.627 176.300 -0.598 0.000 0.886 175 R CA 0.363 56.265 56.100 -0.331 0.000 1.003 175 R CB 0.865 30.953 30.300 -0.354 0.000 1.345 175 R HN -0.020 nan 8.270 nan 0.000 0.631 176 F N 0.772 120.716 119.950 -0.011 0.000 2.601 176 F HA 0.466 4.993 4.527 -0.000 0.000 0.309 176 F C -2.257 173.533 175.800 -0.017 0.000 1.089 176 F CA -2.664 55.327 58.000 -0.016 0.000 0.940 176 F CB 1.685 40.672 39.000 -0.022 0.000 1.273 176 F HN -0.276 nan 8.300 nan 0.000 0.450 177 P HA 0.094 nan 4.420 nan 0.000 0.269 177 P C -1.920 175.428 177.300 0.080 0.000 1.215 177 P CA -0.984 62.171 63.100 0.090 0.000 0.780 177 P CB 0.373 32.113 31.700 0.067 0.000 0.898 178 P HA -0.207 nan 4.420 nan 0.000 0.219 178 P C 0.903 178.205 177.300 0.003 0.000 1.146 178 P CA 1.588 64.702 63.100 0.024 0.000 0.808 178 P CB -0.065 31.643 31.700 0.014 0.000 0.779 179 E N -0.223 119.978 120.200 0.003 0.000 2.502 179 E HA -0.000 4.349 4.350 -0.000 0.000 0.194 179 E C -0.101 176.479 176.600 -0.033 0.000 1.062 179 E CA 0.243 56.633 56.400 -0.016 0.000 0.867 179 E CB -1.167 28.526 29.700 -0.011 0.000 0.888 179 E HN 0.067 nan 8.360 nan 0.000 0.510 180 T N 4.442 118.979 114.554 -0.029 0.000 2.902 180 T HA 0.134 4.484 4.350 -0.000 0.000 0.301 180 T C -2.405 172.206 174.700 -0.147 0.000 1.012 180 T CA -0.736 61.319 62.100 -0.076 0.000 1.151 180 T CB 0.786 69.610 68.868 -0.074 0.000 0.946 180 T HN 0.105 nan 8.240 nan 0.000 0.542 181 P HA 0.282 nan 4.420 nan 0.000 0.266 181 P C -0.713 176.428 177.300 -0.265 0.000 1.195 181 P CA -0.186 62.792 63.100 -0.204 0.000 0.768 181 P CB 0.456 32.016 31.700 -0.234 0.000 0.838 182 L N 1.968 123.061 121.223 -0.218 0.000 2.472 182 L HA 0.810 5.150 4.340 -0.000 0.000 0.260 182 L C -1.512 175.270 176.870 -0.146 0.000 0.963 182 L CA -0.673 54.040 54.840 -0.212 0.000 0.829 182 L CB 1.847 43.798 42.059 -0.181 0.000 1.348 182 L HN 0.393 nan 8.230 nan 0.000 0.408 183 A N 4.811 127.562 122.820 -0.115 0.000 2.401 183 A HA 0.845 5.165 4.320 -0.000 0.000 0.310 183 A C -1.688 175.877 177.584 -0.031 0.000 1.075 183 A CA -0.580 51.438 52.037 -0.032 0.000 0.746 183 A CB 1.655 20.706 19.000 0.085 0.000 1.277 183 A HN 0.653 nan 8.150 nan 0.000 0.425 184 L N 2.555 123.764 121.223 -0.023 0.000 2.349 184 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 184 L C -1.266 175.588 176.870 -0.026 0.000 0.996 184 L CA -0.738 54.081 54.840 -0.036 0.000 0.825 184 L CB 1.604 43.637 42.059 -0.043 0.000 1.243 184 L HN 0.439 nan 8.230 nan 0.000 0.412 185 L N 3.405 124.607 121.223 -0.036 0.000 2.343 185 L HA 0.705 5.045 4.340 -0.000 0.000 0.278 185 L C 0.056 176.900 176.870 -0.043 0.000 0.996 185 L CA -0.400 54.417 54.840 -0.037 0.000 0.831 185 L CB 1.300 43.328 42.059 -0.052 0.000 1.232 185 L HN 0.646 nan 8.230 nan 0.000 0.413 186 A N 3.525 126.326 122.820 -0.031 0.000 2.350 186 A HA 0.718 5.038 4.320 -0.000 0.000 0.324 186 A C 0.504 178.079 177.584 -0.016 0.000 1.118 186 A CA -0.588 51.425 52.037 -0.039 0.000 0.783 186 A CB 0.808 19.784 19.000 -0.040 0.000 1.236 186 A HN 0.776 nan 8.150 nan 0.000 0.457 187 R N 0.075 120.543 120.500 -0.054 0.000 3.405 187 R HA -0.143 4.197 4.340 -0.000 0.000 0.258 187 R C -0.422 175.981 176.300 0.172 0.000 1.030 187 R CA 0.560 56.639 56.100 -0.034 0.000 0.691 187 R CB -2.219 28.076 30.300 -0.009 0.000 1.093 187 R HN 0.464 nan 8.270 nan 0.000 0.448 188 V N 0.418 120.429 119.914 0.163 0.000 2.540 188 V HA 0.215 4.335 4.120 -0.000 0.000 0.297 188 V C 1.826 178.222 176.094 0.503 0.000 1.024 188 V CA 1.618 64.049 62.300 0.218 0.000 1.105 188 V CB 1.160 33.007 31.823 0.040 0.000 0.938 188 V HN 0.805 nan 8.190 nan 0.000 0.482 189 G N 3.567 112.630 108.800 0.437 0.000 2.176 189 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 189 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 189 G C -0.352 174.756 174.900 0.346 0.000 0.979 189 G CA 0.045 45.414 45.100 0.447 0.000 0.641 189 G HN 0.607 nan 8.290 nan 0.000 0.530 190 W N -0.075 121.333 121.300 0.182 0.000 2.850 190 W HA 0.658 5.317 4.660 -0.000 0.000 0.349 190 W C -2.289 174.288 176.519 0.097 0.000 1.133 190 W CA -2.541 54.900 57.345 0.160 0.000 1.117 190 W CB 0.516 30.055 29.460 0.132 0.000 1.442 190 W HN -0.080 nan 8.180 nan 0.000 0.575 191 P HA 0.277 nan 4.420 nan 0.000 0.271 191 P C 0.505 177.914 177.300 0.182 0.000 1.216 191 P CA 1.078 64.292 63.100 0.190 0.000 0.771 191 P CB 0.718 32.500 31.700 0.136 0.000 0.864 192 G N 1.427 110.300 108.800 0.122 0.000 2.159 192 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 192 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 192 G C 0.185 175.134 174.900 0.082 0.000 0.986 192 G CA -0.227 44.925 45.100 0.086 0.000 0.651 192 G HN 0.649 nan 8.290 nan 0.000 0.523 193 E N 0.618 120.886 120.200 0.114 0.000 2.529 193 E HA 0.447 4.797 4.350 -0.000 0.000 0.259 193 E C 0.292 176.925 176.600 0.055 0.000 0.966 193 E CA 0.535 56.994 56.400 0.099 0.000 0.937 193 E CB 0.303 30.078 29.700 0.126 0.000 0.923 193 E HN 1.202 nan 8.360 nan 0.000 0.468 194 A N 3.971 126.810 122.820 0.033 0.000 2.488 194 A HA 0.541 4.861 4.320 -0.000 0.000 0.298 194 A C -1.415 176.172 177.584 0.005 0.000 1.044 194 A CA -0.706 51.341 52.037 0.016 0.000 0.693 194 A CB 1.920 20.926 19.000 0.010 0.000 1.272 194 A HN 0.388 nan 8.150 nan 0.000 0.402 195 V N 3.011 122.927 119.914 0.003 0.000 2.588 195 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 195 V C -0.615 175.480 176.094 0.002 0.000 1.042 195 V CA -0.815 61.485 62.300 0.000 0.000 0.877 195 V CB 1.873 33.696 31.823 -0.001 0.000 0.996 195 V HN 0.889 nan 8.190 nan 0.000 0.425 196 R N 4.711 125.211 120.500 -0.001 0.000 2.534 196 R HA 0.687 5.027 4.340 -0.000 0.000 0.301 196 R C -1.377 174.922 176.300 -0.002 0.000 0.961 196 R CA -0.574 55.523 56.100 -0.005 0.000 0.871 196 R CB 2.192 32.483 30.300 -0.015 0.000 1.170 196 R HN 0.585 nan 8.270 nan 0.000 0.446 197 L N 1.577 122.799 121.223 -0.002 0.000 2.341 197 L HA 0.779 5.119 4.340 -0.000 0.000 0.278 197 L C 0.692 177.544 176.870 -0.030 0.000 1.005 197 L CA -0.549 54.286 54.840 -0.009 0.000 0.818 197 L CB 2.120 44.185 42.059 0.010 0.000 1.259 197 L HN 0.823 nan 8.230 nan 0.000 0.418 198 G N 2.779 111.547 108.800 -0.053 0.000 2.635 198 G HA2 0.549 4.509 3.960 -0.000 0.000 0.194 198 G HA3 0.549 4.509 3.960 -0.000 0.000 0.194 198 G C -1.383 173.470 174.900 -0.078 0.000 1.198 198 G CA -0.603 44.464 45.100 -0.055 0.000 0.972 198 G HN 0.428 nan 8.290 nan 0.000 0.520 199 R N -1.145 119.312 120.500 -0.071 0.000 2.836 199 R HA 0.534 4.874 4.340 -0.000 0.000 0.269 199 R C 1.075 177.331 176.300 -0.074 0.000 1.010 199 R CA -0.855 55.196 56.100 -0.081 0.000 0.930 199 R CB 2.076 32.340 30.300 -0.060 0.000 1.218 199 R HN 0.192 nan 8.270 nan 0.000 0.473 200 V N 1.685 121.551 119.914 -0.080 0.000 2.324 200 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 200 V C 2.185 178.260 176.094 -0.032 0.000 1.060 200 V CA 2.501 64.766 62.300 -0.059 0.000 1.042 200 V CB -0.771 31.033 31.823 -0.032 0.000 0.650 200 V HN 0.867 nan 8.190 nan 0.000 0.450 201 E N -0.122 120.063 120.200 -0.024 0.000 2.333 201 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 201 E C 1.284 177.873 176.600 -0.019 0.000 1.007 201 E CA 1.462 57.853 56.400 -0.016 0.000 0.845 201 E CB -0.375 29.317 29.700 -0.012 0.000 0.766 201 E HN 0.577 nan 8.360 nan 0.000 0.507 202 D N 0.941 121.324 120.400 -0.027 0.000 2.347 202 D HA 0.051 4.691 4.640 -0.000 0.000 0.215 202 D C 0.679 176.964 176.300 -0.025 0.000 0.976 202 D CA 0.361 54.345 54.000 -0.026 0.000 0.884 202 D CB 0.095 40.876 40.800 -0.031 0.000 0.915 202 D HN 0.248 nan 8.370 nan 0.000 0.526 203 L N 1.960 123.166 121.223 -0.027 0.000 2.439 203 L HA 0.089 4.429 4.340 -0.000 0.000 0.269 203 L C -1.034 175.826 176.870 -0.017 0.000 1.179 203 L CA -1.063 53.761 54.840 -0.026 0.000 0.828 203 L CB 0.750 42.791 42.059 -0.029 0.000 1.106 203 L HN -0.146 nan 8.230 nan 0.000 0.467 204 P HA 0.024 nan 4.420 nan 0.000 0.257 204 P C 1.229 178.519 177.300 -0.018 0.000 1.241 204 P CA 0.401 63.490 63.100 -0.018 0.000 0.816 204 P CB 0.449 32.141 31.700 -0.012 0.000 1.150 205 G N 1.436 110.227 108.800 -0.014 0.000 2.485 205 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.221 205 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.221 205 G C 1.385 176.276 174.900 -0.016 0.000 1.115 205 G CA 0.444 45.536 45.100 -0.013 0.000 0.751 205 G HN 0.250 nan 8.290 nan 0.000 0.567 206 L N 1.240 122.450 121.223 -0.022 0.000 2.187 206 L HA 0.107 4.447 4.340 -0.000 0.000 0.213 206 L C 2.417 179.273 176.870 -0.024 0.000 1.100 206 L CA 1.986 56.811 54.840 -0.025 0.000 0.765 206 L CB -0.405 41.634 42.059 -0.033 0.000 0.904 206 L HN 0.124 nan 8.230 nan 0.000 0.437 207 G N -1.586 107.198 108.800 -0.026 0.000 3.189 207 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.225 207 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.225 207 G C 0.219 175.107 174.900 -0.019 0.000 1.159 207 G CA -0.195 44.889 45.100 -0.027 0.000 0.763 207 G HN 0.341 nan 8.290 nan 0.000 0.549 208 E N 0.731 120.922 120.200 -0.014 0.000 2.585 208 E HA 0.330 4.680 4.350 -0.000 0.000 0.252 208 E C 1.508 178.104 176.600 -0.008 0.000 0.981 208 E CA 1.009 57.404 56.400 -0.009 0.000 0.943 208 E CB -0.170 29.525 29.700 -0.007 0.000 0.923 208 E HN 0.404 nan 8.360 nan 0.000 0.486 209 G N 3.798 112.594 108.800 -0.006 0.000 2.184 209 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.264 209 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.264 209 G C 0.257 175.153 174.900 -0.007 0.000 0.975 209 G CA 0.219 45.316 45.100 -0.005 0.000 0.642 209 G HN 0.515 nan 8.290 nan 0.000 0.536 210 L N 2.548 123.763 121.223 -0.013 0.000 2.456 210 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 210 L C -0.642 176.215 176.870 -0.021 0.000 1.189 210 L CA -1.368 53.462 54.840 -0.018 0.000 0.846 210 L CB 0.550 42.594 42.059 -0.026 0.000 1.111 210 L HN 0.117 nan 8.230 nan 0.000 0.475 211 P HA 0.233 nan 4.420 nan 0.000 0.279 211 P C -1.055 176.215 177.300 -0.050 0.000 1.276 211 P CA -0.530 62.553 63.100 -0.029 0.000 0.801 211 P CB 1.291 32.978 31.700 -0.022 0.000 1.127 212 S N 0.079 115.741 115.700 -0.064 0.000 2.607 212 S HA 0.635 5.105 4.470 -0.000 0.000 0.303 212 S C -2.374 172.137 174.600 -0.147 0.000 1.086 212 S CA -0.980 57.167 58.200 -0.089 0.000 0.995 212 S CB 0.834 63.995 63.200 -0.065 0.000 1.084 212 S HN 0.394 nan 8.310 nan 0.000 0.507 213 P HA 0.667 nan 4.420 nan 0.000 0.279 213 P C -1.411 175.815 177.300 -0.123 0.000 1.252 213 P CA -0.467 62.547 63.100 -0.143 0.000 0.811 213 P CB 0.734 32.342 31.700 -0.154 0.000 1.035 214 A N 1.190 123.948 122.820 -0.105 0.000 2.566 214 A HA 0.802 5.122 4.320 -0.000 0.000 0.292 214 A C -1.428 176.095 177.584 -0.101 0.000 1.112 214 A CA -0.550 51.431 52.037 -0.093 0.000 0.707 214 A CB 0.949 19.898 19.000 -0.084 0.000 1.302 214 A HN 0.493 nan 8.150 nan 0.000 0.409 215 L N -0.960 120.210 121.223 -0.089 0.000 2.327 215 L HA 0.941 5.281 4.340 -0.000 0.000 0.258 215 L C -0.842 175.979 176.870 -0.083 0.000 1.024 215 L CA -0.754 54.029 54.840 -0.094 0.000 0.825 215 L CB 1.650 43.659 42.059 -0.083 0.000 1.386 215 L HN 0.776 nan 8.230 nan 0.000 0.417 216 L N 1.563 122.735 121.223 -0.086 0.000 2.346 216 L HA 0.914 5.254 4.340 -0.000 0.000 0.276 216 L C -1.454 175.376 176.870 -0.068 0.000 1.006 216 L CA -0.703 54.090 54.840 -0.079 0.000 0.817 216 L CB 1.958 43.962 42.059 -0.092 0.000 1.272 216 L HN 0.586 nan 8.230 nan 0.000 0.421 217 V N 5.339 125.213 119.914 -0.066 0.000 2.588 217 V HA 0.627 4.747 4.120 -0.000 0.000 0.304 217 V C -0.725 175.268 176.094 -0.168 0.000 1.042 217 V CA -0.623 61.637 62.300 -0.068 0.000 0.877 217 V CB 1.931 33.770 31.823 0.026 0.000 0.996 217 V HN 0.557 nan 8.190 nan 0.000 0.425 218 V N 3.568 123.334 119.914 -0.247 0.000 2.888 218 V HA 1.069 5.189 4.120 -0.000 0.000 0.309 218 V C -0.120 175.621 176.094 -0.589 0.000 1.114 218 V CA 0.695 62.714 62.300 -0.468 0.000 0.940 218 V CB 1.801 33.255 31.823 -0.615 0.000 1.021 218 V HN 1.578 nan 8.190 nan 0.000 0.426 219 G N 4.467 112.913 108.800 -0.590 0.000 2.347 219 G HA2 0.055 4.015 3.960 -0.000 0.000 0.321 219 G HA3 0.055 4.015 3.960 -0.000 0.000 0.321 219 G C -0.239 174.531 174.900 -0.218 0.000 1.412 219 G CA -0.144 44.746 45.100 -0.350 0.000 0.990 219 G HN 0.847 nan 8.290 nan 0.000 0.637 220 K N -0.429 119.923 120.400 -0.081 0.000 2.160 220 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 220 K C 2.437 178.946 176.600 -0.152 0.000 1.047 220 K CA 1.563 57.794 56.287 -0.092 0.000 0.930 220 K CB -0.152 32.333 32.500 -0.026 0.000 0.720 220 K HN 0.365 nan 8.250 nan 0.000 0.450 221 V N 1.055 120.885 119.914 -0.140 0.000 2.626 221 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 221 V C 1.843 177.727 176.094 -0.349 0.000 1.067 221 V CA 1.337 63.547 62.300 -0.151 0.000 1.081 221 V CB -0.047 31.765 31.823 -0.018 0.000 0.686 221 V HN 0.085 nan 8.190 nan 0.000 0.468 222 V N 0.874 120.440 119.914 -0.580 0.000 2.867 222 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 222 V C 2.590 178.280 176.094 -0.674 0.000 1.099 222 V CA 1.662 63.278 62.300 -1.140 0.000 1.122 222 V CB -1.273 30.068 31.823 -0.804 0.000 0.708 222 V HN 0.656 nan 8.190 nan 0.000 0.490 223 G N -0.422 108.166 108.800 -0.355 0.000 2.498 223 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 223 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 223 G C 1.288 176.117 174.900 -0.119 0.000 1.119 223 G CA 0.339 45.320 45.100 -0.199 0.000 0.766 223 G HN 0.441 nan 8.290 nan 0.000 0.552 224 L N -0.369 120.799 121.223 -0.091 0.000 2.446 224 L HA 0.270 4.610 4.340 -0.000 0.000 0.219 224 L C 2.184 179.176 176.870 0.202 0.000 1.116 224 L CA -0.070 54.798 54.840 0.047 0.000 0.844 224 L CB -0.803 41.296 42.059 0.067 0.000 0.970 224 L HN 0.180 nan 8.230 nan 0.000 0.457 225 Y N 0.090 120.357 120.300 -0.055 0.000 2.207 225 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 225 Y C 2.483 178.359 175.900 -0.039 0.000 1.156 225 Y CA 0.765 58.836 58.100 -0.049 0.000 1.182 225 Y CB -1.488 36.937 38.460 -0.058 0.000 0.979 225 Y HN 0.185 nan 8.280 nan 0.000 0.521 226 G N -0.509 108.367 108.800 0.127 0.000 2.418 226 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 226 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 226 G C 1.652 176.577 174.900 0.040 0.000 1.158 226 G CA 0.984 46.120 45.100 0.059 0.000 0.771 226 G HN 0.479 nan 8.290 nan 0.000 0.545 227 E N -0.216 120.008 120.200 0.041 0.000 2.107 227 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 227 E C 2.467 179.081 176.600 0.023 0.000 0.982 227 E CA 0.200 56.615 56.400 0.026 0.000 0.809 227 E CB -0.138 29.576 29.700 0.022 0.000 0.756 227 E HN 0.442 nan 8.360 nan 0.000 0.459 228 L N 0.753 121.994 121.223 0.031 0.000 2.156 228 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 228 L C 1.062 177.919 176.870 -0.021 0.000 1.095 228 L CA 0.219 55.060 54.840 0.002 0.000 0.770 228 L CB -0.069 41.982 42.059 -0.013 0.000 0.914 228 L HN 0.138 nan 8.230 nan 0.000 0.439 229 L N -0.064 121.148 121.223 -0.018 0.000 2.436 229 L HA 0.191 4.531 4.340 -0.000 0.000 0.265 229 L C -1.854 175.011 176.870 -0.009 0.000 1.168 229 L CA -1.863 52.962 54.840 -0.025 0.000 0.815 229 L CB 0.014 42.062 42.059 -0.020 0.000 1.109 229 L HN -0.156 nan 8.230 nan 0.000 0.462 230 P HA 0.117 nan 4.420 nan 0.000 0.272 230 P C -0.621 176.680 177.300 0.001 0.000 1.223 230 P CA -0.343 62.756 63.100 -0.002 0.000 0.784 230 P CB 0.514 32.213 31.700 -0.001 0.000 0.923 231 K N 0.000 120.402 120.400 0.003 0.000 2.780 231 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 231 K CA 0.000 56.289 56.287 0.004 0.000 0.838 231 K CB 0.000 32.502 32.500 0.004 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543