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 2g2y_1_A DATA FIRST_RESID 3 DATA SEQUENCE QFAFVFPGQG SQTVGMLADM AASYPIVEET FAEASAALGY DLWALTQQGP DATA SEQUENCE AEELNKTWQT QPALLTASVA LYRVWQQQGG KAPAMMAGHS LGEYSALVCA DATA SEQUENCE GVIDFADAVR LVEMRGKFMQ EAVPEGTGAM AAIIGLDDAS IAKACEEAAE DATA SEQUENCE GQVVSPVNFN SPGQVVIAGH KEAVERAGAA CKAAGAKRAL PLPVSVPSHC DATA SEQUENCE ALMKPAADKL AVELAKITFN APTVPVVNNV DVKCETNGDA IRDALVRQLY DATA SEQUENCE NPVQWTKSVE YMAAQGVEHL YEVGPGKVLT GLTKRIVDTL TASALNEPSA DATA SEQUENCE MAAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.075 176.000 0.125 0.000 1.003 3 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 3 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 4 F N 0.238 120.232 119.950 0.074 0.000 2.579 4 F HA 1.049 5.576 4.527 -0.000 0.000 0.324 4 F C -0.405 175.418 175.800 0.039 0.000 1.058 4 F CA -1.143 56.907 58.000 0.083 0.000 0.944 4 F CB 1.406 40.538 39.000 0.219 0.000 1.245 4 F HN 0.493 nan 8.300 nan 0.000 0.477 5 A N 1.582 124.531 122.820 0.214 0.000 2.330 5 A HA 0.805 5.124 4.320 -0.000 0.000 0.329 5 A C -1.732 176.115 177.584 0.438 0.000 1.135 5 A CA -0.584 51.549 52.037 0.160 0.000 0.817 5 A CB 0.855 19.904 19.000 0.082 0.000 1.269 5 A HN 0.612 nan 8.150 nan 0.000 0.469 6 F N 1.118 121.137 119.950 0.114 0.000 2.415 6 F HA 0.501 5.028 4.527 -0.000 0.000 0.348 6 F C 0.435 176.153 175.800 -0.138 0.000 1.119 6 F CA -1.194 56.766 58.000 -0.066 0.000 1.069 6 F CB 1.611 40.547 39.000 -0.108 0.000 1.124 6 F HN 0.453 nan 8.300 nan 0.000 0.472 7 V N 1.371 121.232 119.914 -0.090 0.000 2.628 7 V HA 0.689 4.808 4.120 -0.000 0.000 0.306 7 V C -1.217 174.719 176.094 -0.263 0.000 1.045 7 V CA -0.978 61.348 62.300 0.044 0.000 0.905 7 V CB 1.965 33.987 31.823 0.332 0.000 0.997 7 V HN 0.446 nan 8.190 nan 0.000 0.436 8 F N 4.990 125.030 119.950 0.150 0.000 2.499 8 F HA 0.694 5.220 4.527 -0.000 0.000 0.333 8 F C -2.209 173.589 175.800 -0.003 0.000 1.138 8 F CA -2.134 55.902 58.000 0.060 0.000 0.945 8 F CB 2.426 41.475 39.000 0.080 0.000 1.181 8 F HN 0.418 nan 8.300 nan 0.000 0.435 9 P HA 0.372 nan 4.420 nan 0.000 0.277 9 P C -0.206 177.097 177.300 0.004 0.000 1.271 9 P CA -0.132 62.939 63.100 -0.048 0.000 0.795 9 P CB 1.499 33.153 31.700 -0.076 0.000 1.101 10 G N -0.804 107.950 108.800 -0.077 0.000 3.175 10 G HA2 0.312 4.272 3.960 -0.000 0.000 0.255 10 G HA3 0.312 4.272 3.960 -0.000 0.000 0.255 10 G C -0.950 173.929 174.900 -0.035 0.000 1.352 10 G CA -0.655 44.441 45.100 -0.006 0.000 1.037 10 G HN 0.531 nan 8.290 nan 0.000 0.556 11 Q N -0.496 119.304 119.800 0.000 0.000 2.274 11 Q HA 0.404 4.744 4.340 -0.000 0.000 0.280 11 Q C 1.082 177.055 176.000 -0.044 0.000 1.047 11 Q CA 1.495 57.290 55.803 -0.013 0.000 0.907 11 Q CB 0.288 29.031 28.738 0.008 0.000 1.171 11 Q HN 1.226 nan 8.270 nan 0.000 0.381 12 G N 1.983 110.754 108.800 -0.048 0.000 2.380 12 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.197 12 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.197 12 G C 0.809 175.671 174.900 -0.062 0.000 1.001 12 G CA 0.159 45.223 45.100 -0.061 0.000 0.668 12 G HN 0.555 nan 8.290 nan 0.000 0.483 13 S N 1.281 116.945 115.700 -0.060 0.000 2.558 13 S HA 0.138 4.608 4.470 -0.000 0.000 0.217 13 S C 1.211 175.796 174.600 -0.026 0.000 0.975 13 S CA 0.791 58.961 58.200 -0.050 0.000 0.912 13 S CB 0.076 63.243 63.200 -0.055 0.000 0.776 13 S HN 0.836 nan 8.310 nan 0.000 0.526 14 Q N 2.422 122.209 119.800 -0.021 0.000 2.340 14 Q HA 0.285 4.625 4.340 -0.000 0.000 0.249 14 Q C -0.331 175.652 176.000 -0.028 0.000 0.957 14 Q CA 0.110 55.907 55.803 -0.011 0.000 0.882 14 Q CB 0.473 29.206 28.738 -0.008 0.000 1.235 14 Q HN 0.226 nan 8.270 nan 0.000 0.439 15 T N -2.242 112.293 114.554 -0.031 0.000 2.894 15 T HA 0.433 4.783 4.350 -0.000 0.000 0.309 15 T C -0.415 174.243 174.700 -0.070 0.000 1.208 15 T CA -0.852 61.219 62.100 -0.048 0.000 1.016 15 T CB 1.094 69.937 68.868 -0.042 0.000 1.192 15 T HN 0.380 nan 8.240 nan 0.000 0.491 16 V N 2.337 122.201 119.914 -0.084 0.000 2.540 16 V HA 0.438 4.557 4.120 -0.000 0.000 0.297 16 V C 1.807 177.824 176.094 -0.127 0.000 1.024 16 V CA 1.620 63.850 62.300 -0.116 0.000 1.105 16 V CB -0.034 31.726 31.823 -0.105 0.000 0.938 16 V HN 1.657 nan 8.190 nan 0.000 0.482 17 G N 3.916 112.602 108.800 -0.190 0.000 2.176 17 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 17 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 17 G C 0.197 175.009 174.900 -0.147 0.000 0.986 17 G CA 0.065 45.054 45.100 -0.185 0.000 0.643 17 G HN 0.908 nan 8.290 nan 0.000 0.522 18 M N 0.082 119.611 119.600 -0.120 0.000 2.250 18 M HA 0.571 5.051 4.480 -0.000 0.000 0.337 18 M C 1.496 177.800 176.300 0.007 0.000 1.161 18 M CA 0.652 55.931 55.300 -0.035 0.000 1.088 18 M CB 0.300 32.903 32.600 0.005 0.000 1.639 18 M HN 0.556 nan 8.290 nan 0.000 0.447 19 L N -0.382 120.896 121.223 0.092 0.000 5.081 19 L HA -0.323 4.017 4.340 -0.000 0.000 0.423 19 L C 1.793 178.822 176.870 0.264 0.000 1.019 19 L CA 0.749 55.708 54.840 0.197 0.000 1.223 19 L CB -2.447 39.801 42.059 0.316 0.000 1.940 19 L HN 1.099 nan 8.230 nan 0.000 0.675 20 A N -0.063 122.857 122.820 0.165 0.000 1.908 20 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 20 A C 1.796 179.489 177.584 0.181 0.000 1.181 20 A CA 2.282 54.442 52.037 0.205 0.000 0.627 20 A CB -0.273 18.762 19.000 0.058 0.000 0.818 20 A HN 0.511 nan 8.150 nan 0.000 0.445 21 D N -1.310 119.162 120.400 0.120 0.000 2.144 21 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 21 D C 1.843 178.215 176.300 0.120 0.000 0.978 21 D CA 1.467 55.525 54.000 0.096 0.000 0.833 21 D CB -0.252 40.590 40.800 0.071 0.000 0.961 21 D HN 0.379 nan 8.370 nan 0.000 0.470 22 M N 0.674 120.368 119.600 0.157 0.000 2.159 22 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 22 M C 1.855 178.276 176.300 0.202 0.000 1.063 22 M CA 1.247 56.674 55.300 0.211 0.000 1.110 22 M CB -0.240 32.472 32.600 0.186 0.000 1.374 22 M HN -0.021 nan 8.290 nan 0.000 0.411 23 A N -0.455 122.454 122.820 0.148 0.000 1.972 23 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 23 A C 2.289 179.883 177.584 0.016 0.000 1.169 23 A CA 1.781 53.833 52.037 0.025 0.000 0.635 23 A CB -1.255 17.700 19.000 -0.074 0.000 0.810 23 A HN 0.611 nan 8.150 nan 0.000 0.446 24 A N -1.151 121.698 122.820 0.049 0.000 2.066 24 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 24 A C 2.251 179.797 177.584 -0.062 0.000 1.157 24 A CA 1.727 53.767 52.037 0.005 0.000 0.670 24 A CB -0.380 18.634 19.000 0.024 0.000 0.804 24 A HN 0.407 nan 8.150 nan 0.000 0.453 25 S N -2.153 113.496 115.700 -0.085 0.000 2.486 25 S HA 0.218 4.688 4.470 -0.000 0.000 0.220 25 S C -0.600 173.627 174.600 -0.621 0.000 1.011 25 S CA 0.196 58.190 58.200 -0.343 0.000 0.921 25 S CB -0.056 62.927 63.200 -0.361 0.000 0.785 25 S HN 0.543 nan 8.310 nan 0.000 0.517 26 Y N 0.252 120.538 120.300 -0.023 0.000 2.400 26 Y HA 0.357 4.907 4.550 -0.000 0.000 0.335 26 Y C -2.450 173.416 175.900 -0.056 0.000 1.066 26 Y CA -2.186 55.895 58.100 -0.032 0.000 1.285 26 Y CB 1.217 39.666 38.460 -0.017 0.000 1.103 26 Y HN -0.024 nan 8.280 nan 0.000 0.490 27 P HA -0.194 nan 4.420 nan 0.000 0.220 27 P C 1.721 179.013 177.300 -0.014 0.000 1.144 27 P CA 1.357 64.447 63.100 -0.017 0.000 0.800 27 P CB 0.431 32.118 31.700 -0.021 0.000 0.772 28 I N -1.264 119.328 120.570 0.037 0.000 2.614 28 I HA -0.176 3.994 4.170 -0.000 0.000 0.258 28 I C 1.670 177.791 176.117 0.008 0.000 1.189 28 I CA 0.855 62.166 61.300 0.018 0.000 1.462 28 I CB 0.025 38.039 38.000 0.023 0.000 1.092 28 I HN -0.194 nan 8.210 nan 0.000 0.442 29 V N 0.998 120.916 119.914 0.007 0.000 2.237 29 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 29 V C 2.242 178.313 176.094 -0.039 0.000 1.046 29 V CA 2.252 64.561 62.300 0.015 0.000 1.007 29 V CB -0.676 31.133 31.823 -0.023 0.000 0.638 29 V HN 0.450 nan 8.190 nan 0.000 0.445 30 E N -0.431 119.591 120.200 -0.297 0.000 2.204 30 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 30 E C 2.219 178.758 176.600 -0.101 0.000 0.989 30 E CA 0.985 57.139 56.400 -0.409 0.000 0.824 30 E CB -0.088 29.241 29.700 -0.617 0.000 0.756 30 E HN 0.676 nan 8.360 nan 0.000 0.477 31 E N 0.041 120.209 120.200 -0.052 0.000 2.077 31 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 31 E C 2.012 178.649 176.600 0.063 0.000 0.989 31 E CA 1.436 57.840 56.400 0.006 0.000 0.800 31 E CB -0.021 29.681 29.700 0.002 0.000 0.746 31 E HN 0.137 nan 8.360 nan 0.000 0.452 32 T N 0.462 115.058 114.554 0.070 0.000 2.737 32 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 32 T C 1.418 176.221 174.700 0.172 0.000 1.038 32 T CA 0.908 63.058 62.100 0.083 0.000 1.144 32 T CB -0.310 68.533 68.868 -0.041 0.000 0.866 32 T HN 0.089 nan 8.240 nan 0.000 0.434 33 F N 1.384 121.378 119.950 0.075 0.000 2.333 33 F HA 0.069 4.596 4.527 -0.000 0.000 0.300 33 F C 2.422 178.276 175.800 0.090 0.000 1.083 33 F CA 0.595 58.673 58.000 0.130 0.000 1.395 33 F CB -0.359 38.735 39.000 0.157 0.000 1.056 33 F HN 0.138 nan 8.300 nan 0.000 0.529 34 A N -0.200 122.741 122.820 0.201 0.000 1.930 34 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 34 A C 2.070 179.698 177.584 0.073 0.000 1.176 34 A CA 1.218 53.324 52.037 0.116 0.000 0.632 34 A CB -0.534 18.508 19.000 0.071 0.000 0.819 34 A HN 0.385 nan 8.150 nan 0.000 0.445 35 E N 0.206 120.465 120.200 0.098 0.000 2.058 35 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 35 E C 2.272 178.838 176.600 -0.056 0.000 0.997 35 E CA 1.162 57.603 56.400 0.067 0.000 0.801 35 E CB -0.323 29.495 29.700 0.197 0.000 0.746 35 E HN 0.605 nan 8.360 nan 0.000 0.450 36 A N 0.990 123.768 122.820 -0.069 0.000 1.898 36 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 36 A C 2.348 179.815 177.584 -0.196 0.000 1.181 36 A CA 1.567 53.454 52.037 -0.249 0.000 0.620 36 A CB -0.450 18.422 19.000 -0.213 0.000 0.819 36 A HN 0.119 nan 8.150 nan 0.000 0.442 37 S N -0.150 115.493 115.700 -0.094 0.000 2.399 37 S HA -0.037 4.432 4.470 -0.000 0.000 0.231 37 S C 2.216 176.742 174.600 -0.123 0.000 1.022 37 S CA 1.108 59.230 58.200 -0.131 0.000 0.983 37 S CB -0.375 62.828 63.200 0.005 0.000 0.803 37 S HN 0.783 nan 8.310 nan 0.000 0.480 38 A N 1.206 123.981 122.820 -0.075 0.000 1.969 38 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 38 A C 2.259 179.793 177.584 -0.084 0.000 1.169 38 A CA 1.461 53.465 52.037 -0.056 0.000 0.635 38 A CB -0.765 18.216 19.000 -0.030 0.000 0.810 38 A HN 0.504 nan 8.150 nan 0.000 0.445 39 A N -0.813 121.927 122.820 -0.133 0.000 2.016 39 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 39 A C 1.976 179.476 177.584 -0.140 0.000 1.162 39 A CA 1.095 53.047 52.037 -0.143 0.000 0.662 39 A CB -0.315 18.561 19.000 -0.207 0.000 0.812 39 A HN 0.442 nan 8.150 nan 0.000 0.450 40 L N -2.037 119.066 121.223 -0.199 0.000 2.408 40 L HA 0.261 4.600 4.340 -0.000 0.000 0.215 40 L C 1.692 178.502 176.870 -0.101 0.000 1.081 40 L CA 0.678 55.386 54.840 -0.220 0.000 0.840 40 L CB 0.024 41.754 42.059 -0.549 0.000 1.002 40 L HN 0.515 nan 8.230 nan 0.000 0.468 41 G N -0.184 108.562 108.800 -0.090 0.000 2.132 41 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.234 41 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.234 41 G C -0.073 174.919 174.900 0.154 0.000 0.989 41 G CA 0.342 45.465 45.100 0.039 0.000 0.676 41 G HN 0.445 nan 8.290 nan 0.000 0.522 42 Y N -2.608 117.717 120.300 0.042 0.000 2.705 42 Y HA 0.738 5.288 4.550 -0.000 0.000 0.332 42 Y C -0.783 175.161 175.900 0.074 0.000 1.221 42 Y CA -1.645 56.486 58.100 0.052 0.000 1.059 42 Y CB 0.723 39.212 38.460 0.048 0.000 1.298 42 Y HN -0.015 nan 8.280 nan 0.000 0.459 43 D N 1.875 122.456 120.400 0.301 0.000 2.453 43 D HA 0.088 4.728 4.640 -0.000 0.000 0.223 43 D C 0.534 177.005 176.300 0.285 0.000 1.183 43 D CA -0.046 54.085 54.000 0.217 0.000 0.933 43 D CB 1.069 41.986 40.800 0.195 0.000 1.038 43 D HN 0.706 nan 8.370 nan 0.000 0.513 44 L N 5.708 127.058 121.223 0.212 0.000 2.046 44 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 44 L C 1.962 179.074 176.870 0.402 0.000 1.077 44 L CA 1.597 56.630 54.840 0.322 0.000 0.747 44 L CB -0.719 41.509 42.059 0.282 0.000 0.896 44 L HN 0.594 nan 8.230 nan 0.000 0.432 45 W N 0.208 121.624 121.300 0.193 0.000 2.317 45 W HA -0.330 4.330 4.660 -0.000 0.000 0.318 45 W C 2.219 178.691 176.519 -0.079 0.000 1.227 45 W CA 2.033 59.301 57.345 -0.129 0.000 1.269 45 W CB -0.212 29.158 29.460 -0.151 0.000 1.155 45 W HN 0.346 nan 8.180 nan 0.000 0.484 46 A N 0.749 123.584 122.820 0.025 0.000 1.940 46 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 46 A C 1.906 179.413 177.584 -0.128 0.000 1.176 46 A CA 1.851 53.831 52.037 -0.094 0.000 0.631 46 A CB -1.207 17.818 19.000 0.042 0.000 0.814 46 A HN 0.402 nan 8.150 nan 0.000 0.446 47 L N 0.601 121.815 121.223 -0.014 0.000 2.042 47 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 47 L C 2.667 179.467 176.870 -0.117 0.000 1.076 47 L CA 3.117 57.943 54.840 -0.023 0.000 0.749 47 L CB -1.090 41.028 42.059 0.098 0.000 0.893 47 L HN 0.557 nan 8.230 nan 0.000 0.432 48 T N -4.348 110.099 114.554 -0.178 0.000 2.951 48 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 48 T C 1.758 176.210 174.700 -0.412 0.000 1.073 48 T CA 0.903 62.849 62.100 -0.257 0.000 1.134 48 T CB -0.256 68.453 68.868 -0.266 0.000 0.884 48 T HN 0.373 nan 8.240 nan 0.000 0.479 49 Q N 0.653 120.107 119.800 -0.576 0.000 2.339 49 Q HA 0.229 4.569 4.340 -0.000 0.000 0.205 49 Q C 2.081 177.898 176.000 -0.304 0.000 0.925 49 Q CA 1.008 56.476 55.803 -0.558 0.000 0.898 49 Q CB 0.113 28.379 28.738 -0.788 0.000 1.013 49 Q HN 0.697 nan 8.270 nan 0.000 0.504 50 Q N -1.070 118.588 119.800 -0.237 0.000 2.353 50 Q HA 0.283 4.623 4.340 -0.000 0.000 0.240 50 Q C 0.707 176.635 176.000 -0.119 0.000 0.868 50 Q CA 0.375 56.088 55.803 -0.150 0.000 0.944 50 Q CB 1.078 29.746 28.738 -0.116 0.000 1.104 50 Q HN 0.331 nan 8.270 nan 0.000 0.531 51 G N 2.051 110.775 108.800 -0.126 0.000 2.547 51 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.271 51 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.271 51 G C -2.276 172.570 174.900 -0.089 0.000 1.209 51 G CA -0.185 44.853 45.100 -0.104 0.000 0.959 51 G HN 0.220 nan 8.290 nan 0.000 0.563 52 P HA 0.497 nan 4.420 nan 0.000 0.274 52 P C 1.069 178.318 177.300 -0.085 0.000 1.256 52 P CA 0.778 63.832 63.100 -0.076 0.000 0.795 52 P CB 0.623 32.286 31.700 -0.063 0.000 1.038 53 A N 0.514 123.288 122.820 -0.077 0.000 1.948 53 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 53 A C 2.223 179.754 177.584 -0.088 0.000 1.177 53 A CA 2.193 54.182 52.037 -0.079 0.000 0.636 53 A CB -1.429 17.532 19.000 -0.065 0.000 0.815 53 A HN 0.747 nan 8.150 nan 0.000 0.449 54 E N -0.745 119.406 120.200 -0.081 0.000 2.150 54 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 54 E C 1.760 178.285 176.600 -0.125 0.000 0.985 54 E CA 1.069 57.417 56.400 -0.086 0.000 0.814 54 E CB -0.024 29.639 29.700 -0.062 0.000 0.752 54 E HN 0.560 nan 8.360 nan 0.000 0.466 55 E N 0.471 120.591 120.200 -0.132 0.000 2.072 55 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 55 E C 2.083 178.548 176.600 -0.225 0.000 0.982 55 E CA 0.429 56.719 56.400 -0.183 0.000 0.803 55 E CB -0.248 29.360 29.700 -0.152 0.000 0.755 55 E HN 0.262 nan 8.360 nan 0.000 0.453 56 L N 1.710 122.835 121.223 -0.163 0.000 2.275 56 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 56 L C 1.056 177.828 176.870 -0.163 0.000 1.119 56 L CA 1.434 56.189 54.840 -0.143 0.000 0.790 56 L CB -0.252 41.747 42.059 -0.101 0.000 0.919 56 L HN -0.038 nan 8.230 nan 0.000 0.443 57 N N -0.463 118.135 118.700 -0.171 0.000 2.280 57 N HA 0.052 4.791 4.740 -0.000 0.000 0.192 57 N C -0.168 175.210 175.510 -0.219 0.000 1.109 57 N CA 0.198 53.155 53.050 -0.154 0.000 0.855 57 N CB 0.066 38.490 38.487 -0.105 0.000 0.974 57 N HN 0.351 nan 8.380 nan 0.000 0.482 58 K N 0.350 120.523 120.400 -0.377 0.000 2.349 58 K HA 0.062 4.381 4.320 -0.000 0.000 0.288 58 K C 1.190 177.353 176.600 -0.729 0.000 1.058 58 K CA 0.046 55.924 56.287 -0.680 0.000 0.953 58 K CB 1.224 33.011 32.500 -1.188 0.000 0.997 58 K HN -0.127 nan 8.250 nan 0.000 0.477 59 T N 2.528 116.864 114.554 -0.363 0.000 2.951 59 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 59 T C 1.292 175.972 174.700 -0.034 0.000 1.073 59 T CA 0.963 63.001 62.100 -0.103 0.000 1.134 59 T CB -0.047 68.853 68.868 0.052 0.000 0.884 59 T HN 0.766 nan 8.240 nan 0.000 0.479 60 W N 0.754 122.032 121.300 -0.038 0.000 2.721 60 W HA 0.157 4.817 4.660 -0.000 0.000 0.245 60 W C 1.671 178.188 176.519 -0.003 0.000 1.276 60 W CA 0.169 57.486 57.345 -0.047 0.000 1.342 60 W CB -0.212 29.209 29.460 -0.065 0.000 1.135 60 W HN 0.288 nan 8.180 nan 0.000 0.654 61 Q N 0.075 119.619 119.800 -0.426 0.000 2.442 61 Q HA -0.017 4.323 4.340 -0.000 0.000 0.228 61 Q C 2.090 178.022 176.000 -0.113 0.000 0.902 61 Q CA 1.279 56.942 55.803 -0.232 0.000 0.933 61 Q CB -0.091 28.398 28.738 -0.414 0.000 1.071 61 Q HN 0.181 nan 8.270 nan 0.000 0.562 62 T N 1.713 116.165 114.554 -0.170 0.000 2.699 62 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 62 T C 1.749 176.432 174.700 -0.027 0.000 1.036 62 T CA 1.498 63.548 62.100 -0.084 0.000 1.147 62 T CB -0.160 68.651 68.868 -0.094 0.000 0.862 62 T HN 0.269 nan 8.240 nan 0.000 0.446 63 Q N 0.271 120.052 119.800 -0.032 0.000 2.016 63 Q HA -0.038 4.301 4.340 -0.000 0.000 0.200 63 Q C -0.390 175.598 176.000 -0.020 0.000 0.978 63 Q CA 1.265 57.053 55.803 -0.026 0.000 0.833 63 Q CB -1.023 27.683 28.738 -0.054 0.000 0.895 63 Q HN 0.446 nan 8.270 nan 0.000 0.427 64 P HA -0.159 nan 4.420 nan 0.000 0.218 64 P C 0.818 178.121 177.300 0.006 0.000 1.148 64 P CA 1.811 64.894 63.100 -0.029 0.000 0.822 64 P CB -0.045 31.637 31.700 -0.030 0.000 0.784 65 A N -0.013 122.843 122.820 0.061 0.000 1.873 65 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 65 A C 2.411 180.082 177.584 0.146 0.000 1.186 65 A CA 1.322 53.449 52.037 0.150 0.000 0.616 65 A CB -1.520 17.569 19.000 0.148 0.000 0.823 65 A HN 0.117 nan 8.150 nan 0.000 0.442 66 L N -0.915 120.363 121.223 0.092 0.000 2.072 66 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 66 L C 2.511 179.435 176.870 0.090 0.000 1.079 66 L CA 0.638 55.536 54.840 0.097 0.000 0.752 66 L CB -0.483 41.616 42.059 0.067 0.000 0.906 66 L HN 0.390 nan 8.230 nan 0.000 0.436 67 L N -0.057 121.202 121.223 0.060 0.000 2.042 67 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 67 L C 2.367 179.277 176.870 0.067 0.000 1.076 67 L CA 2.144 57.023 54.840 0.066 0.000 0.749 67 L CB -1.207 40.883 42.059 0.051 0.000 0.893 67 L HN 0.201 nan 8.230 nan 0.000 0.432 68 T N 0.002 114.554 114.554 -0.004 0.000 2.812 68 T HA -0.024 4.326 4.350 -0.000 0.000 0.264 68 T C 1.941 176.480 174.700 -0.269 0.000 1.042 68 T CA 1.115 63.111 62.100 -0.173 0.000 1.140 68 T CB -0.330 68.200 68.868 -0.562 0.000 0.870 68 T HN 0.504 nan 8.240 nan 0.000 0.445 69 A N 1.435 124.243 122.820 -0.021 0.000 1.883 69 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 69 A C 2.614 180.304 177.584 0.176 0.000 1.186 69 A CA 2.145 54.346 52.037 0.273 0.000 0.624 69 A CB -1.000 18.210 19.000 0.351 0.000 0.822 69 A HN 0.429 nan 8.150 nan 0.000 0.444 70 S N -0.766 115.024 115.700 0.150 0.000 2.368 70 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 70 S C 1.898 176.612 174.600 0.190 0.000 1.029 70 S CA 1.324 59.650 58.200 0.211 0.000 0.988 70 S CB -0.381 63.013 63.200 0.323 0.000 0.838 70 S HN 0.337 nan 8.310 nan 0.000 0.462 71 V N 1.940 121.884 119.914 0.050 0.000 2.407 71 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 71 V C 2.592 178.666 176.094 -0.034 0.000 1.055 71 V CA 1.634 63.898 62.300 -0.060 0.000 1.049 71 V CB -1.143 30.463 31.823 -0.362 0.000 0.662 71 V HN 0.525 nan 8.190 nan 0.000 0.455 72 A N -0.126 122.668 122.820 -0.044 0.000 1.902 72 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 72 A C 2.214 179.836 177.584 0.062 0.000 1.181 72 A CA 1.817 53.863 52.037 0.015 0.000 0.623 72 A CB -0.530 18.552 19.000 0.137 0.000 0.818 72 A HN 0.497 nan 8.150 nan 0.000 0.443 73 L N -2.270 119.011 121.223 0.097 0.000 2.017 73 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 73 L C 2.609 179.531 176.870 0.086 0.000 1.073 73 L CA 1.944 56.817 54.840 0.055 0.000 0.745 73 L CB -0.775 41.302 42.059 0.030 0.000 0.894 73 L HN 0.562 nan 8.230 nan 0.000 0.432 74 Y N 1.070 121.403 120.300 0.055 0.000 2.114 74 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 74 Y C 2.794 178.794 175.900 0.167 0.000 1.165 74 Y CA 1.645 59.842 58.100 0.161 0.000 1.148 74 Y CB -0.220 38.376 38.460 0.227 0.000 0.972 74 Y HN -0.017 nan 8.280 nan 0.000 0.504 75 R N -0.987 119.580 120.500 0.113 0.000 2.120 75 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 75 R C 2.202 178.461 176.300 -0.068 0.000 1.123 75 R CA 1.386 57.485 56.100 -0.001 0.000 0.975 75 R CB -0.477 29.814 30.300 -0.015 0.000 0.866 75 R HN 0.260 nan 8.270 nan 0.000 0.446 76 V N 0.303 120.167 119.914 -0.084 0.000 2.307 76 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 76 V C 2.005 177.981 176.094 -0.197 0.000 1.045 76 V CA 1.588 63.754 62.300 -0.223 0.000 1.024 76 V CB -0.613 30.974 31.823 -0.393 0.000 0.651 76 V HN 0.561 nan 8.190 nan 0.000 0.449 77 W N 0.715 121.840 121.300 -0.291 0.000 2.317 77 W HA -0.259 4.401 4.660 -0.000 0.000 0.318 77 W C 2.404 178.789 176.519 -0.224 0.000 1.227 77 W CA 2.273 59.471 57.345 -0.245 0.000 1.269 77 W CB -0.330 29.022 29.460 -0.180 0.000 1.155 77 W HN 0.309 nan 8.180 nan 0.000 0.484 78 Q N -0.102 119.589 119.800 -0.182 0.000 2.050 78 Q HA -0.304 4.036 4.340 -0.000 0.000 0.202 78 Q C 2.333 178.208 176.000 -0.207 0.000 0.980 78 Q CA 1.982 57.646 55.803 -0.232 0.000 0.840 78 Q CB -0.708 27.912 28.738 -0.196 0.000 0.898 78 Q HN 0.504 nan 8.270 nan 0.000 0.424 79 Q N 0.185 119.889 119.800 -0.160 0.000 2.135 79 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 79 Q C 1.287 177.206 176.000 -0.135 0.000 0.981 79 Q CA 1.041 56.776 55.803 -0.113 0.000 0.856 79 Q CB 0.274 28.969 28.738 -0.072 0.000 0.902 79 Q HN 0.244 nan 8.270 nan 0.000 0.425 80 Q N -1.120 118.557 119.800 -0.207 0.000 2.322 80 Q HA 0.119 4.458 4.340 -0.000 0.000 0.203 80 Q C 0.682 176.510 176.000 -0.287 0.000 0.923 80 Q CA 0.775 56.457 55.803 -0.202 0.000 0.949 80 Q CB 0.869 29.479 28.738 -0.214 0.000 1.039 80 Q HN 0.599 nan 8.270 nan 0.000 0.496 81 G N -0.075 108.539 108.800 -0.310 0.000 2.141 81 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.242 81 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.242 81 G C 0.507 175.139 174.900 -0.447 0.000 0.982 81 G CA -0.171 44.752 45.100 -0.294 0.000 0.662 81 G HN 0.564 nan 8.290 nan 0.000 0.527 82 G N 0.026 108.317 108.800 -0.850 0.000 2.432 82 G HA2 0.402 4.362 3.960 -0.000 0.000 0.239 82 G HA3 0.402 4.362 3.960 -0.000 0.000 0.239 82 G C 0.357 175.020 174.900 -0.395 0.000 1.291 82 G CA 0.050 44.324 45.100 -1.377 0.000 0.863 82 G HN 0.358 nan 8.290 nan 0.000 0.560 83 K N 0.703 121.158 120.400 0.092 0.000 2.258 83 K HA 0.355 4.675 4.320 -0.000 0.000 0.264 83 K C 0.798 177.698 176.600 0.499 0.000 1.007 83 K CA -0.236 56.227 56.287 0.292 0.000 0.941 83 K CB 1.139 33.826 32.500 0.312 0.000 0.966 83 K HN 0.595 nan 8.250 nan 0.000 0.480 84 A N 4.678 127.634 122.820 0.228 0.000 2.498 84 A HA 0.172 4.492 4.320 -0.000 0.000 0.239 84 A C -1.995 175.503 177.584 -0.142 0.000 1.068 84 A CA -0.889 51.214 52.037 0.111 0.000 0.766 84 A CB -0.465 18.573 19.000 0.064 0.000 1.003 84 A HN 0.417 nan 8.150 nan 0.000 0.497 85 P HA 0.194 nan 4.420 nan 0.000 0.272 85 P C 0.676 177.698 177.300 -0.463 0.000 1.230 85 P CA 0.411 63.072 63.100 -0.731 0.000 0.788 85 P CB 0.947 32.200 31.700 -0.744 0.000 0.949 86 A N 2.447 124.972 122.820 -0.491 0.000 1.969 86 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 86 A C 1.132 178.628 177.584 -0.146 0.000 1.169 86 A CA 1.433 53.311 52.037 -0.265 0.000 0.635 86 A CB -0.605 18.253 19.000 -0.236 0.000 0.810 86 A HN 0.638 nan 8.150 nan 0.000 0.445 87 M N -2.487 117.044 119.600 -0.115 0.000 2.732 87 M HA 0.544 5.024 4.480 -0.000 0.000 0.272 87 M C -1.368 174.968 176.300 0.060 0.000 1.203 87 M CA -0.166 55.124 55.300 -0.017 0.000 0.841 87 M CB 1.855 34.453 32.600 -0.004 0.000 1.685 87 M HN 0.063 nan 8.290 nan 0.000 0.492 88 M N 1.020 120.697 119.600 0.129 0.000 2.572 88 M HA 0.931 5.411 4.480 -0.000 0.000 0.299 88 M C -1.270 175.181 176.300 0.252 0.000 1.205 88 M CA -0.847 54.613 55.300 0.267 0.000 0.876 88 M CB 2.581 35.389 32.600 0.347 0.000 1.728 88 M HN 0.834 nan 8.290 nan 0.000 0.458 89 A N 0.854 123.896 122.820 0.371 0.000 2.547 89 A HA 0.903 5.223 4.320 -0.000 0.000 0.297 89 A C -0.886 177.066 177.584 0.614 0.000 1.056 89 A CA -0.573 51.692 52.037 0.380 0.000 0.688 89 A CB 1.883 21.017 19.000 0.222 0.000 1.282 89 A HN 0.944 nan 8.150 nan 0.000 0.400 90 G N 0.454 109.561 108.800 0.511 0.000 2.566 90 G HA2 0.532 4.492 3.960 -0.000 0.000 0.311 90 G HA3 0.532 4.492 3.960 -0.000 0.000 0.311 90 G C -1.097 173.988 174.900 0.308 0.000 1.322 90 G CA -0.379 44.983 45.100 0.437 0.000 0.969 90 G HN 0.775 nan 8.290 nan 0.000 0.490 91 H N 2.248 121.286 119.070 -0.053 0.000 2.846 91 H HA 0.375 4.931 4.556 -0.000 0.000 0.278 91 H C 1.030 176.337 175.328 -0.034 0.000 1.117 91 H CA 0.794 56.713 56.048 -0.214 0.000 1.406 91 H CB 0.370 29.738 29.762 -0.657 0.000 1.445 91 H HN 0.697 nan 8.280 nan 0.000 0.469 92 S N 3.203 118.976 115.700 0.123 0.000 4.155 92 S HA -0.309 4.161 4.470 -0.000 0.000 0.576 92 S C 1.789 176.577 174.600 0.313 0.000 1.870 92 S CA 0.778 59.129 58.200 0.250 0.000 4.248 92 S CB -1.169 62.264 63.200 0.388 0.000 0.215 92 S HN 0.577 nan 8.310 nan 0.000 0.460 93 L N 3.018 124.409 121.223 0.280 0.000 2.081 93 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 93 L C 2.373 179.412 176.870 0.281 0.000 1.080 93 L CA 3.028 58.017 54.840 0.248 0.000 0.754 93 L CB -2.200 39.930 42.059 0.119 0.000 0.893 93 L HN 0.822 nan 8.230 nan 0.000 0.433 94 G N -0.447 108.483 108.800 0.217 0.000 2.479 94 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 94 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 94 G C 1.431 176.428 174.900 0.162 0.000 1.115 94 G CA 0.772 45.995 45.100 0.205 0.000 0.757 94 G HN 0.624 nan 8.290 nan 0.000 0.560 95 E N -0.588 119.715 120.200 0.172 0.000 2.118 95 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 95 E C 1.932 178.486 176.600 -0.077 0.000 0.992 95 E CA 0.906 57.334 56.400 0.047 0.000 0.804 95 E CB -0.231 29.470 29.700 0.001 0.000 0.741 95 E HN 0.621 nan 8.360 nan 0.000 0.458 96 Y N 0.248 120.538 120.300 -0.017 0.000 2.242 96 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 96 Y C 2.705 178.511 175.900 -0.156 0.000 1.137 96 Y CA 1.325 59.394 58.100 -0.052 0.000 1.181 96 Y CB -0.239 38.217 38.460 -0.007 0.000 0.989 96 Y HN 0.035 nan 8.280 nan 0.000 0.527 97 S N -0.080 115.583 115.700 -0.061 0.000 2.356 97 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 97 S C 2.366 176.501 174.600 -0.776 0.000 1.032 97 S CA 1.078 59.076 58.200 -0.338 0.000 1.005 97 S CB -0.735 62.292 63.200 -0.289 0.000 0.867 97 S HN 0.522 nan 8.310 nan 0.000 0.449 98 A N 1.400 123.709 122.820 -0.851 0.000 1.902 98 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 98 A C 2.116 179.462 177.584 -0.397 0.000 1.181 98 A CA 1.175 52.753 52.037 -0.766 0.000 0.623 98 A CB -0.714 18.148 19.000 -0.229 0.000 0.818 98 A HN 0.456 nan 8.150 nan 0.000 0.443 99 L N -0.651 120.405 121.223 -0.279 0.000 2.156 99 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 99 L C 2.453 179.195 176.870 -0.215 0.000 1.095 99 L CA 0.653 55.368 54.840 -0.208 0.000 0.770 99 L CB -0.368 41.568 42.059 -0.205 0.000 0.914 99 L HN 0.250 nan 8.230 nan 0.000 0.439 100 V N -1.075 118.707 119.914 -0.220 0.000 2.307 100 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 100 V C 2.424 178.384 176.094 -0.222 0.000 1.045 100 V CA 1.726 63.926 62.300 -0.166 0.000 1.024 100 V CB -0.372 31.401 31.823 -0.083 0.000 0.651 100 V HN 0.547 nan 8.190 nan 0.000 0.449 101 C N 0.292 119.358 119.300 -0.389 0.000 2.448 101 C HA 0.141 4.601 4.460 -0.000 0.000 0.280 101 C C 2.724 177.492 174.990 -0.370 0.000 1.398 101 C CA 0.443 59.102 59.018 -0.599 0.000 1.774 101 C CB -1.254 25.848 27.740 -1.063 0.000 1.888 101 C HN 0.591 nan 8.230 nan 0.000 0.519 102 A N -0.406 122.277 122.820 -0.229 0.000 2.251 102 A HA 0.454 4.773 4.320 -0.000 0.000 0.209 102 A C 1.742 179.288 177.584 -0.063 0.000 1.187 102 A CA 1.095 53.072 52.037 -0.100 0.000 0.823 102 A CB -0.588 18.367 19.000 -0.076 0.000 0.846 102 A HN 1.120 nan 8.150 nan 0.000 0.486 103 G N -1.852 106.898 108.800 -0.082 0.000 2.141 103 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.242 103 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.242 103 G C 0.824 175.681 174.900 -0.072 0.000 0.982 103 G CA 0.440 45.511 45.100 -0.049 0.000 0.662 103 G HN 0.579 nan 8.290 nan 0.000 0.527 104 V N 0.042 119.884 119.914 -0.119 0.000 2.446 104 V HA 0.290 4.410 4.120 -0.000 0.000 0.244 104 V C 1.446 177.355 176.094 -0.308 0.000 1.039 104 V CA 1.728 63.930 62.300 -0.163 0.000 1.045 104 V CB -0.024 31.701 31.823 -0.162 0.000 0.681 104 V HN 0.472 nan 8.190 nan 0.000 0.459 105 I N 0.563 120.942 120.570 -0.319 0.000 2.465 105 I HA 0.317 4.486 4.170 -0.000 0.000 0.291 105 I C -0.483 175.550 176.117 -0.139 0.000 1.014 105 I CA -0.708 60.381 61.300 -0.351 0.000 1.093 105 I CB 1.836 39.587 38.000 -0.416 0.000 1.267 105 I HN 0.087 nan 8.210 nan 0.000 0.431 106 D N 3.691 124.037 120.400 -0.089 0.000 2.488 106 D HA -0.116 4.524 4.640 -0.000 0.000 0.238 106 D C 0.932 177.260 176.300 0.047 0.000 1.138 106 D CA 0.171 54.170 54.000 -0.002 0.000 0.873 106 D CB 0.737 41.535 40.800 -0.003 0.000 1.183 106 D HN 0.398 nan 8.370 nan 0.000 0.458 107 F N 4.338 124.249 119.950 -0.065 0.000 2.065 107 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 107 F C 1.996 177.758 175.800 -0.062 0.000 1.112 107 F CA 2.058 60.019 58.000 -0.066 0.000 1.212 107 F CB -0.839 38.130 39.000 -0.052 0.000 0.975 107 F HN 0.490 nan 8.300 nan 0.000 0.476 108 A N -0.151 122.494 122.820 -0.292 0.000 1.930 108 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 108 A C 2.009 179.447 177.584 -0.243 0.000 1.175 108 A CA 1.712 53.507 52.037 -0.404 0.000 0.627 108 A CB -1.013 17.855 19.000 -0.220 0.000 0.815 108 A HN 0.444 nan 8.150 nan 0.000 0.443 109 D N 0.328 120.652 120.400 -0.126 0.000 2.104 109 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 109 D C 2.239 178.497 176.300 -0.070 0.000 0.994 109 D CA 1.731 55.688 54.000 -0.071 0.000 0.830 109 D CB -0.459 40.321 40.800 -0.034 0.000 0.959 109 D HN 0.418 nan 8.370 nan 0.000 0.452 110 A N 0.466 123.242 122.820 -0.072 0.000 1.933 110 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 110 A C 2.558 180.085 177.584 -0.096 0.000 1.175 110 A CA 1.177 53.200 52.037 -0.022 0.000 0.628 110 A CB -0.732 18.293 19.000 0.041 0.000 0.814 110 A HN 0.148 nan 8.150 nan 0.000 0.444 111 V N 0.049 119.835 119.914 -0.213 0.000 2.295 111 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 111 V C 2.676 178.665 176.094 -0.175 0.000 1.049 111 V CA 2.365 64.515 62.300 -0.251 0.000 1.024 111 V CB -0.766 30.787 31.823 -0.449 0.000 0.648 111 V HN 0.546 nan 8.190 nan 0.000 0.447 112 R N -0.848 119.558 120.500 -0.157 0.000 2.092 112 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 112 R C 2.187 178.432 176.300 -0.091 0.000 1.119 112 R CA 1.185 57.221 56.100 -0.106 0.000 0.970 112 R CB -0.516 29.735 30.300 -0.083 0.000 0.864 112 R HN 0.318 nan 8.270 nan 0.000 0.440 113 L N 0.976 122.154 121.223 -0.074 0.000 1.994 113 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 113 L C 2.291 179.076 176.870 -0.142 0.000 1.071 113 L CA 1.710 56.520 54.840 -0.049 0.000 0.745 113 L CB -0.576 41.505 42.059 0.037 0.000 0.892 113 L HN 0.098 nan 8.230 nan 0.000 0.431 114 V N -3.214 116.577 119.914 -0.205 0.000 2.871 114 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 114 V C 2.287 178.286 176.094 -0.159 0.000 1.082 114 V CA 1.494 63.624 62.300 -0.284 0.000 1.105 114 V CB -0.944 30.679 31.823 -0.333 0.000 0.713 114 V HN 0.619 nan 8.190 nan 0.000 0.473 115 E N 0.423 120.560 120.200 -0.105 0.000 2.058 115 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 115 E C 2.196 178.722 176.600 -0.122 0.000 0.997 115 E CA 2.178 58.560 56.400 -0.029 0.000 0.801 115 E CB -0.251 29.455 29.700 0.010 0.000 0.746 115 E HN 0.641 nan 8.360 nan 0.000 0.450 116 M N -0.006 119.445 119.600 -0.249 0.000 2.099 116 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 116 M C 2.603 178.429 176.300 -0.791 0.000 1.067 116 M CA 1.428 56.382 55.300 -0.576 0.000 1.124 116 M CB -0.246 32.039 32.600 -0.525 0.000 1.353 116 M HN 0.071 nan 8.290 nan 0.000 0.410 117 R N 0.303 120.579 120.500 -0.373 0.000 2.133 117 R HA -0.198 4.141 4.340 -0.000 0.000 0.245 117 R C 2.140 178.389 176.300 -0.085 0.000 1.137 117 R CA 2.111 58.132 56.100 -0.131 0.000 0.947 117 R CB -0.780 29.442 30.300 -0.130 0.000 0.865 117 R HN 0.494 nan 8.270 nan 0.000 0.437 118 G N 0.514 109.272 108.800 -0.070 0.000 2.440 118 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 118 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 118 G C 1.234 176.184 174.900 0.083 0.000 1.154 118 G CA 1.026 46.167 45.100 0.070 0.000 0.767 118 G HN 0.354 nan 8.290 nan 0.000 0.552 119 K N -0.490 119.858 120.400 -0.087 0.000 2.057 119 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 119 K C 2.249 178.812 176.600 -0.061 0.000 1.050 119 K CA 0.980 57.143 56.287 -0.207 0.000 0.935 119 K CB -0.283 31.996 32.500 -0.368 0.000 0.715 119 K HN 0.256 nan 8.250 nan 0.000 0.439 120 F N 1.190 121.123 119.950 -0.028 0.000 2.134 120 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 120 F C 2.271 178.061 175.800 -0.017 0.000 1.097 120 F CA 1.122 59.106 58.000 -0.025 0.000 1.264 120 F CB -0.782 38.214 39.000 -0.008 0.000 1.001 120 F HN -0.020 nan 8.300 nan 0.000 0.479 121 M N -0.693 119.017 119.600 0.185 0.000 2.099 121 M HA -0.235 4.245 4.480 -0.000 0.000 0.262 121 M C 2.296 178.644 176.300 0.081 0.000 1.067 121 M CA 1.702 57.066 55.300 0.106 0.000 1.124 121 M CB -0.538 32.106 32.600 0.074 0.000 1.353 121 M HN 0.043 nan 8.290 nan 0.000 0.410 122 Q N 1.172 121.024 119.800 0.088 0.000 2.135 122 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 122 Q C 1.584 177.601 176.000 0.028 0.000 0.981 122 Q CA 2.035 57.884 55.803 0.078 0.000 0.856 122 Q CB -0.137 28.649 28.738 0.081 0.000 0.902 122 Q HN 0.691 nan 8.270 nan 0.000 0.425 123 E N -1.546 118.663 120.200 0.015 0.000 2.478 123 E HA 0.109 4.458 4.350 -0.000 0.000 0.194 123 E C 1.619 178.228 176.600 0.015 0.000 1.045 123 E CA 0.471 56.872 56.400 0.002 0.000 0.868 123 E CB -0.088 29.610 29.700 -0.002 0.000 0.885 123 E HN 0.331 nan 8.360 nan 0.000 0.505 124 A N 1.201 124.037 122.820 0.028 0.000 1.917 124 A HA -0.051 4.268 4.320 -0.000 0.000 0.219 124 A C 1.213 178.798 177.584 0.002 0.000 1.182 124 A CA 1.289 53.333 52.037 0.012 0.000 0.633 124 A CB -0.049 18.959 19.000 0.013 0.000 0.819 124 A HN 0.216 nan 8.150 nan 0.000 0.448 125 V N -0.468 119.449 119.914 0.006 0.000 2.932 125 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 125 V C -2.746 173.357 176.094 0.016 0.000 1.147 125 V CA -1.831 60.474 62.300 0.009 0.000 0.951 125 V CB 2.217 34.038 31.823 -0.003 0.000 1.031 125 V HN 0.158 nan 8.190 nan 0.000 0.426 126 P HA 0.102 nan 4.420 nan 0.000 0.266 126 P C -0.265 177.050 177.300 0.025 0.000 1.195 126 P CA 0.023 63.135 63.100 0.020 0.000 0.768 126 P CB 0.365 32.078 31.700 0.022 0.000 0.838 127 E N 1.475 121.689 120.200 0.024 0.000 2.529 127 E HA 0.092 4.442 4.350 -0.000 0.000 0.259 127 E C 1.248 177.864 176.600 0.027 0.000 0.966 127 E CA 1.492 57.909 56.400 0.028 0.000 0.937 127 E CB -0.084 29.634 29.700 0.030 0.000 0.923 127 E HN 0.828 nan 8.360 nan 0.000 0.468 128 G N 2.857 111.674 108.800 0.029 0.000 2.157 128 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.248 128 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.248 128 G C 0.885 175.807 174.900 0.037 0.000 0.979 128 G CA 0.780 45.897 45.100 0.029 0.000 0.650 128 G HN 0.618 nan 8.290 nan 0.000 0.529 129 T N -1.397 113.184 114.554 0.045 0.000 3.015 129 T HA 0.518 4.868 4.350 -0.000 0.000 0.250 129 T C 1.330 176.076 174.700 0.078 0.000 1.057 129 T CA 1.490 63.633 62.100 0.073 0.000 1.066 129 T CB 0.392 69.313 68.868 0.089 0.000 0.959 129 T HN 1.401 nan 8.240 nan 0.000 0.488 130 G N 0.323 109.145 108.800 0.037 0.000 2.441 130 G HA2 0.739 4.699 3.960 -0.000 0.000 0.334 130 G HA3 0.739 4.699 3.960 -0.000 0.000 0.334 130 G C -0.997 173.914 174.900 0.018 0.000 1.161 130 G CA -0.429 44.677 45.100 0.010 0.000 0.935 130 G HN 0.703 nan 8.290 nan 0.000 0.488 131 A N 0.510 123.336 122.820 0.011 0.000 2.594 131 A HA 0.834 5.154 4.320 -0.000 0.000 0.291 131 A C -0.746 176.843 177.584 0.008 0.000 1.105 131 A CA -0.691 51.354 52.037 0.014 0.000 0.694 131 A CB 1.538 20.551 19.000 0.022 0.000 1.291 131 A HN 0.643 nan 8.150 nan 0.000 0.410 132 M N 0.602 120.207 119.600 0.009 0.000 2.464 132 M HA 0.676 5.156 4.480 -0.000 0.000 0.308 132 M C -0.357 175.946 176.300 0.004 0.000 1.127 132 M CA -0.511 54.793 55.300 0.007 0.000 0.913 132 M CB 2.337 34.943 32.600 0.010 0.000 1.689 132 M HN 1.018 nan 8.290 nan 0.000 0.445 133 A N 1.725 124.545 122.820 0.000 0.000 2.414 133 A HA 0.915 5.235 4.320 -0.000 0.000 0.306 133 A C -1.002 176.578 177.584 -0.007 0.000 1.054 133 A CA -0.741 51.296 52.037 -0.001 0.000 0.724 133 A CB 1.497 20.499 19.000 0.003 0.000 1.267 133 A HN 0.891 nan 8.150 nan 0.000 0.418 134 A N 2.605 125.422 122.820 -0.005 0.000 2.269 134 A HA 0.588 4.908 4.320 -0.000 0.000 0.302 134 A C -0.231 177.353 177.584 -0.000 0.000 1.266 134 A CA -0.297 51.737 52.037 -0.006 0.000 0.894 134 A CB -0.271 18.726 19.000 -0.005 0.000 1.147 134 A HN 0.611 nan 8.150 nan 0.000 0.537 135 I N 3.908 124.477 120.570 -0.001 0.000 2.325 135 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 135 I C -0.042 176.086 176.117 0.018 0.000 1.019 135 I CA -0.214 61.091 61.300 0.008 0.000 1.302 135 I CB 0.601 38.606 38.000 0.008 0.000 1.401 135 I HN 0.483 nan 8.210 nan 0.000 0.485 136 I N 4.849 125.431 120.570 0.020 0.000 2.382 136 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 136 I C 0.748 176.880 176.117 0.027 0.000 1.002 136 I CA -0.231 61.084 61.300 0.024 0.000 1.135 136 I CB 1.777 39.788 38.000 0.018 0.000 1.288 136 I HN 0.856 nan 8.210 nan 0.000 0.448 137 G N 5.724 114.544 108.800 0.033 0.000 2.140 137 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.211 137 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.211 137 G C -0.578 174.343 174.900 0.034 0.000 1.013 137 G CA -0.496 44.624 45.100 0.032 0.000 0.705 137 G HN 0.493 nan 8.290 nan 0.000 0.508 138 L N 1.318 122.566 121.223 0.042 0.000 2.401 138 L HA 0.445 4.785 4.340 -0.000 0.000 0.266 138 L C -0.043 176.863 176.870 0.060 0.000 0.991 138 L CA -0.954 53.913 54.840 0.045 0.000 0.818 138 L CB 1.537 43.621 42.059 0.042 0.000 1.321 138 L HN 0.417 nan 8.230 nan 0.000 0.413 139 D N 1.807 122.241 120.400 0.057 0.000 2.382 139 D HA -0.074 4.566 4.640 -0.000 0.000 0.240 139 D C 0.030 176.385 176.300 0.093 0.000 1.146 139 D CA -0.345 53.695 54.000 0.066 0.000 0.897 139 D CB 1.435 42.263 40.800 0.047 0.000 1.197 139 D HN 0.448 nan 8.370 nan 0.000 0.432 140 D N 1.585 122.056 120.400 0.118 0.000 2.158 140 D HA -0.166 4.473 4.640 -0.000 0.000 0.197 140 D C 1.846 178.243 176.300 0.162 0.000 0.995 140 D CA 2.098 56.219 54.000 0.202 0.000 0.846 140 D CB -0.319 40.567 40.800 0.145 0.000 0.941 140 D HN 0.624 nan 8.370 nan 0.000 0.456 141 A N 0.083 122.957 122.820 0.089 0.000 1.903 141 A HA -0.038 4.282 4.320 -0.000 0.000 0.213 141 A C 2.370 179.994 177.584 0.067 0.000 1.185 141 A CA 1.195 53.272 52.037 0.068 0.000 0.628 141 A CB -0.334 18.687 19.000 0.035 0.000 0.830 141 A HN 0.128 nan 8.150 nan 0.000 0.446 142 S N 0.116 115.851 115.700 0.059 0.000 2.400 142 S HA -0.107 4.363 4.470 -0.000 0.000 0.232 142 S C 1.719 176.353 174.600 0.057 0.000 1.025 142 S CA 1.430 59.661 58.200 0.050 0.000 0.993 142 S CB -0.460 62.766 63.200 0.043 0.000 0.808 142 S HN 0.545 nan 8.310 nan 0.000 0.478 143 I N 1.421 122.036 120.570 0.075 0.000 2.286 143 I HA -0.140 4.029 4.170 -0.000 0.000 0.245 143 I C 2.707 178.868 176.117 0.073 0.000 1.104 143 I CA 0.944 62.286 61.300 0.069 0.000 1.397 143 I CB -0.506 37.541 38.000 0.077 0.000 1.072 143 I HN 0.262 nan 8.210 nan 0.000 0.417 144 A N 1.128 124.010 122.820 0.103 0.000 1.908 144 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 144 A C 2.400 180.024 177.584 0.068 0.000 1.181 144 A CA 2.125 54.221 52.037 0.100 0.000 0.627 144 A CB -0.568 18.506 19.000 0.124 0.000 0.818 144 A HN 0.405 nan 8.150 nan 0.000 0.445 145 K N -0.223 120.211 120.400 0.058 0.000 2.026 145 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 145 K C 2.146 178.769 176.600 0.039 0.000 1.048 145 K CA 1.375 57.688 56.287 0.044 0.000 0.929 145 K CB -0.436 32.086 32.500 0.037 0.000 0.713 145 K HN 0.300 nan 8.250 nan 0.000 0.439 146 A N 1.031 123.874 122.820 0.039 0.000 1.948 146 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 146 A C 2.440 180.045 177.584 0.034 0.000 1.177 146 A CA 1.833 53.890 52.037 0.034 0.000 0.636 146 A CB -1.091 17.928 19.000 0.032 0.000 0.815 146 A HN 0.608 nan 8.150 nan 0.000 0.449 147 C N -1.108 118.216 119.300 0.039 0.000 2.466 147 C HA -0.034 4.426 4.460 -0.000 0.000 0.278 147 C C 2.645 177.660 174.990 0.042 0.000 1.288 147 C CA 1.011 60.053 59.018 0.039 0.000 1.722 147 C CB -1.219 26.545 27.740 0.040 0.000 2.017 147 C HN 0.702 nan 8.230 nan 0.000 0.488 148 E N 0.731 120.956 120.200 0.043 0.000 2.058 148 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 148 E C 2.021 178.641 176.600 0.034 0.000 0.997 148 E CA 1.348 57.773 56.400 0.041 0.000 0.801 148 E CB -0.192 29.532 29.700 0.040 0.000 0.746 148 E HN 0.665 nan 8.360 nan 0.000 0.450 149 E N -0.065 120.153 120.200 0.031 0.000 2.150 149 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 149 E C 1.796 178.411 176.600 0.025 0.000 0.985 149 E CA 0.814 57.230 56.400 0.026 0.000 0.814 149 E CB 0.023 29.737 29.700 0.024 0.000 0.752 149 E HN 0.215 nan 8.360 nan 0.000 0.466 150 A N 0.812 123.650 122.820 0.029 0.000 2.132 150 A HA 0.260 4.580 4.320 -0.000 0.000 0.213 150 A C 2.192 179.796 177.584 0.033 0.000 1.154 150 A CA 0.797 52.851 52.037 0.028 0.000 0.753 150 A CB -0.049 18.969 19.000 0.030 0.000 0.826 150 A HN 0.243 nan 8.150 nan 0.000 0.469 151 A N -0.173 122.671 122.820 0.039 0.000 1.858 151 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 151 A C 0.999 178.605 177.584 0.036 0.000 1.190 151 A CA 1.411 53.477 52.037 0.049 0.000 0.617 151 A CB -0.390 18.642 19.000 0.054 0.000 0.827 151 A HN 0.438 nan 8.150 nan 0.000 0.443 152 E N -2.095 118.121 120.200 0.026 0.000 2.297 152 E HA -0.260 4.090 4.350 -0.000 0.000 0.228 152 E C 0.913 177.516 176.600 0.005 0.000 1.213 152 E CA 1.229 57.637 56.400 0.013 0.000 0.712 152 E CB -2.120 27.584 29.700 0.007 0.000 1.202 152 E HN 1.671 nan 8.360 nan 0.000 0.376 153 G N -0.548 108.261 108.800 0.015 0.000 2.234 153 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 153 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 153 G C 0.453 175.355 174.900 0.004 0.000 0.987 153 G CA 0.887 45.992 45.100 0.008 0.000 0.625 153 G HN 0.407 nan 8.290 nan 0.000 0.532 154 Q N -0.790 119.014 119.800 0.007 0.000 2.189 154 Q HA 0.642 4.982 4.340 -0.000 0.000 0.193 154 Q C -0.070 176.062 176.000 0.219 0.000 1.034 154 Q CA -0.562 55.269 55.803 0.048 0.000 1.062 154 Q CB 1.670 30.397 28.738 -0.018 0.000 1.118 154 Q HN 0.187 nan 8.270 nan 0.000 0.569 155 V N 1.214 121.416 119.914 0.479 0.000 2.370 155 V HA 0.498 4.618 4.120 -0.000 0.000 0.283 155 V C -0.730 175.436 176.094 0.120 0.000 1.023 155 V CA -0.389 62.028 62.300 0.195 0.000 0.857 155 V CB 1.439 33.287 31.823 0.041 0.000 0.985 155 V HN 0.441 nan 8.190 nan 0.000 0.443 156 V N 5.097 125.058 119.914 0.079 0.000 2.891 156 V HA 0.924 5.044 4.120 -0.000 0.000 0.304 156 V C -0.679 175.439 176.094 0.040 0.000 1.171 156 V CA 0.214 62.542 62.300 0.047 0.000 0.943 156 V CB 2.608 34.462 31.823 0.051 0.000 1.037 156 V HN 1.107 nan 8.190 nan 0.000 0.427 157 S N 5.216 120.930 115.700 0.025 0.000 2.588 157 S HA 0.766 5.235 4.470 -0.000 0.000 0.269 157 S C -3.408 171.178 174.600 -0.023 0.000 1.157 157 S CA -1.475 56.738 58.200 0.022 0.000 0.824 157 S CB 1.972 65.199 63.200 0.046 0.000 1.126 157 S HN 0.591 nan 8.310 nan 0.000 0.464 158 P HA 0.206 nan 4.420 nan 0.000 0.267 158 P C 0.837 177.989 177.300 -0.247 0.000 1.205 158 P CA -0.259 62.694 63.100 -0.245 0.000 0.765 158 P CB 0.635 32.105 31.700 -0.383 0.000 0.828 159 V N 0.013 119.786 119.914 -0.235 0.000 3.539 159 V HA 0.377 4.497 4.120 -0.000 0.000 0.262 159 V C -0.010 175.994 176.094 -0.150 0.000 1.381 159 V CA 0.522 62.762 62.300 -0.100 0.000 1.060 159 V CB -0.093 31.757 31.823 0.045 0.000 0.842 159 V HN 0.238 nan 8.190 nan 0.000 0.445 160 N N 1.057 119.623 118.700 -0.223 0.000 2.448 160 N HA 0.558 5.298 4.740 -0.000 0.000 0.279 160 N C -1.590 173.768 175.510 -0.253 0.000 1.025 160 N CA -0.302 52.667 53.050 -0.135 0.000 0.898 160 N CB 1.409 39.926 38.487 0.050 0.000 1.303 160 N HN 0.282 nan 8.380 nan 0.000 0.495 161 F N 1.691 121.687 119.950 0.076 0.000 2.377 161 F HA 0.363 4.890 4.527 -0.000 0.000 0.360 161 F C 1.459 177.376 175.800 0.196 0.000 1.147 161 F CA -0.577 57.485 58.000 0.103 0.000 1.170 161 F CB 0.476 39.514 39.000 0.063 0.000 1.339 161 F HN 0.311 nan 8.300 nan 0.000 0.552 162 N N 0.665 119.556 118.700 0.319 0.000 2.436 162 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 162 N C 0.242 175.963 175.510 0.352 0.000 1.026 162 N CA 0.624 53.890 53.050 0.361 0.000 0.880 162 N CB 0.338 38.948 38.487 0.205 0.000 1.061 162 N HN 0.541 nan 8.380 nan 0.000 0.434 163 S N -1.189 114.654 115.700 0.239 0.000 2.636 163 S HA 0.517 4.987 4.470 -0.000 0.000 0.268 163 S C -3.153 171.536 174.600 0.149 0.000 1.159 163 S CA -1.267 57.044 58.200 0.185 0.000 0.815 163 S CB 1.736 65.026 63.200 0.150 0.000 1.130 163 S HN -0.242 nan 8.310 nan 0.000 0.471 164 P HA 0.316 nan 4.420 nan 0.000 0.258 164 P C 0.986 178.334 177.300 0.081 0.000 1.187 164 P CA 1.825 64.978 63.100 0.088 0.000 0.767 164 P CB -0.118 31.617 31.700 0.058 0.000 0.770 165 G N 2.575 111.426 108.800 0.084 0.000 2.159 165 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 165 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 165 G C -0.184 174.755 174.900 0.065 0.000 0.977 165 G CA -0.346 44.794 45.100 0.067 0.000 0.652 165 G HN 0.601 nan 8.290 nan 0.000 0.531 166 Q N -0.236 119.614 119.800 0.084 0.000 2.414 166 Q HA 0.587 4.926 4.340 -0.000 0.000 0.256 166 Q C -1.143 174.903 176.000 0.076 0.000 0.974 166 Q CA -0.582 55.263 55.803 0.070 0.000 0.723 166 Q CB 2.874 31.655 28.738 0.071 0.000 1.281 166 Q HN 0.243 nan 8.270 nan 0.000 0.470 167 V N 2.135 122.070 119.914 0.035 0.000 2.686 167 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 167 V C -0.212 175.845 176.094 -0.061 0.000 1.065 167 V CA -0.825 61.459 62.300 -0.026 0.000 0.894 167 V CB 2.329 34.132 31.823 -0.032 0.000 1.004 167 V HN 0.492 nan 8.190 nan 0.000 0.424 168 V N 6.066 125.923 119.914 -0.096 0.000 2.439 168 V HA 0.539 4.659 4.120 -0.000 0.000 0.282 168 V C 0.070 176.100 176.094 -0.106 0.000 1.039 168 V CA -0.329 61.929 62.300 -0.070 0.000 0.913 168 V CB 1.381 33.185 31.823 -0.032 0.000 0.983 168 V HN 0.794 nan 8.190 nan 0.000 0.460 169 I N 2.102 122.635 120.570 -0.062 0.000 2.863 169 I HA 1.059 5.229 4.170 -0.000 0.000 0.311 169 I C -0.164 175.941 176.117 -0.019 0.000 1.026 169 I CA -0.709 60.561 61.300 -0.051 0.000 1.077 169 I CB 2.171 40.151 38.000 -0.033 0.000 1.262 169 I HN 0.671 nan 8.210 nan 0.000 0.461 170 A N 2.139 124.953 122.820 -0.009 0.000 2.610 170 A HA 0.982 5.302 4.320 -0.000 0.000 0.291 170 A C -0.372 177.208 177.584 -0.008 0.000 1.086 170 A CA -0.038 51.998 52.037 -0.001 0.000 0.677 170 A CB 1.080 20.085 19.000 0.009 0.000 1.278 170 A HN 1.777 nan 8.150 nan 0.000 0.414 171 G N -0.744 108.039 108.800 -0.028 0.000 2.356 171 G HA2 0.425 4.384 3.960 -0.000 0.000 0.266 171 G HA3 0.425 4.384 3.960 -0.000 0.000 0.266 171 G C -1.082 173.761 174.900 -0.094 0.000 1.312 171 G CA -0.483 44.570 45.100 -0.079 0.000 0.922 171 G HN 1.248 nan 8.290 nan 0.000 0.480 172 H N 1.140 120.221 119.070 0.018 0.000 2.928 172 H HA 0.263 4.819 4.556 -0.000 0.000 0.338 172 H C 1.707 177.042 175.328 0.013 0.000 1.047 172 H CA 0.870 56.926 56.048 0.014 0.000 1.435 172 H CB 1.523 31.293 29.762 0.012 0.000 1.428 172 H HN 0.730 nan 8.280 nan 0.000 0.590 173 K N 2.590 123.069 120.400 0.132 0.000 2.052 173 K HA -0.327 3.992 4.320 -0.000 0.000 0.215 173 K C 1.146 177.786 176.600 0.068 0.000 1.053 173 K CA 2.362 58.695 56.287 0.076 0.000 0.934 173 K CB 0.071 32.607 32.500 0.060 0.000 0.717 173 K HN 0.642 nan 8.250 nan 0.000 0.450 174 E N 0.034 120.277 120.200 0.071 0.000 2.072 174 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 174 E C 1.896 178.523 176.600 0.045 0.000 0.985 174 E CA 1.314 57.739 56.400 0.042 0.000 0.801 174 E CB -0.200 29.512 29.700 0.021 0.000 0.750 174 E HN 0.504 nan 8.360 nan 0.000 0.452 175 A N 0.471 123.333 122.820 0.070 0.000 1.969 175 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 175 A C 2.395 180.011 177.584 0.053 0.000 1.169 175 A CA 0.994 53.071 52.037 0.066 0.000 0.635 175 A CB -0.501 18.561 19.000 0.102 0.000 0.810 175 A HN 0.154 nan 8.150 nan 0.000 0.445 176 V N 0.040 119.986 119.914 0.054 0.000 2.515 176 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 176 V C 2.353 178.463 176.094 0.028 0.000 1.058 176 V CA 2.180 64.502 62.300 0.036 0.000 1.064 176 V CB -0.706 31.135 31.823 0.030 0.000 0.675 176 V HN 0.637 nan 8.190 nan 0.000 0.461 177 E N -0.066 120.151 120.200 0.029 0.000 2.031 177 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 177 E C 2.479 179.091 176.600 0.021 0.000 0.994 177 E CA 1.238 57.651 56.400 0.022 0.000 0.800 177 E CB -0.200 29.513 29.700 0.021 0.000 0.752 177 E HN 0.488 nan 8.360 nan 0.000 0.447 178 R N 0.324 120.838 120.500 0.023 0.000 2.103 178 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 178 R C 2.308 178.621 176.300 0.022 0.000 1.142 178 R CA 1.398 57.510 56.100 0.021 0.000 0.960 178 R CB -0.320 29.994 30.300 0.023 0.000 0.858 178 R HN 0.140 nan 8.270 nan 0.000 0.439 179 A N 0.332 123.167 122.820 0.024 0.000 1.929 179 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 179 A C 2.374 179.970 177.584 0.020 0.000 1.176 179 A CA 1.415 53.467 52.037 0.024 0.000 0.628 179 A CB -0.981 18.034 19.000 0.025 0.000 0.816 179 A HN 0.460 nan 8.150 nan 0.000 0.444 180 G N -0.034 108.776 108.800 0.017 0.000 2.491 180 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.218 180 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.218 180 G C 1.778 176.687 174.900 0.015 0.000 1.180 180 G CA 1.764 46.873 45.100 0.015 0.000 0.774 180 G HN 0.802 nan 8.290 nan 0.000 0.562 181 A N 1.156 123.985 122.820 0.015 0.000 1.877 181 A HA 0.247 4.567 4.320 -0.000 0.000 0.216 181 A C 2.849 180.442 177.584 0.015 0.000 1.186 181 A CA 2.452 54.498 52.037 0.014 0.000 0.620 181 A CB -0.914 18.094 19.000 0.014 0.000 0.822 181 A HN 0.941 nan 8.150 nan 0.000 0.443 182 A N -1.279 121.552 122.820 0.017 0.000 1.972 182 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 182 A C 2.271 179.867 177.584 0.020 0.000 1.169 182 A CA 1.703 53.751 52.037 0.019 0.000 0.635 182 A CB -1.169 17.844 19.000 0.021 0.000 0.810 182 A HN 0.599 nan 8.150 nan 0.000 0.446 183 C N -0.792 118.520 119.300 0.020 0.000 2.466 183 C HA -0.014 4.446 4.460 -0.000 0.000 0.278 183 C C 2.733 177.735 174.990 0.020 0.000 1.288 183 C CA 0.982 60.013 59.018 0.022 0.000 1.722 183 C CB -0.661 27.091 27.740 0.021 0.000 2.017 183 C HN 0.521 nan 8.230 nan 0.000 0.488 184 K N 1.242 121.652 120.400 0.017 0.000 2.063 184 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 184 K C 2.160 178.769 176.600 0.015 0.000 1.048 184 K CA 1.739 58.035 56.287 0.015 0.000 0.928 184 K CB -0.712 31.796 32.500 0.013 0.000 0.713 184 K HN 0.501 nan 8.250 nan 0.000 0.442 185 A N 1.039 123.868 122.820 0.015 0.000 2.019 185 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 185 A C 2.184 179.777 177.584 0.016 0.000 1.164 185 A CA 1.806 53.852 52.037 0.014 0.000 0.644 185 A CB -0.336 18.673 19.000 0.014 0.000 0.805 185 A HN 0.313 nan 8.150 nan 0.000 0.449 186 A N -2.179 120.652 122.820 0.018 0.000 2.208 186 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 186 A C 1.619 179.215 177.584 0.020 0.000 1.161 186 A CA 1.280 53.329 52.037 0.020 0.000 0.782 186 A CB -0.516 18.498 19.000 0.023 0.000 0.816 186 A HN 1.736 nan 8.150 nan 0.000 0.477 187 G N -2.423 106.388 108.800 0.018 0.000 2.227 187 G HA2 0.218 4.178 3.960 -0.000 0.000 0.168 187 G HA3 0.218 4.178 3.960 -0.000 0.000 0.168 187 G C 0.354 175.266 174.900 0.019 0.000 1.006 187 G CA -0.024 45.087 45.100 0.018 0.000 0.684 187 G HN 1.377 nan 8.290 nan 0.000 0.489 188 A N 0.402 123.234 122.820 0.020 0.000 2.462 188 A HA 0.632 4.952 4.320 -0.000 0.000 0.243 188 A C 1.354 178.948 177.584 0.018 0.000 1.076 188 A CA 1.370 53.420 52.037 0.021 0.000 0.773 188 A CB 0.541 19.554 19.000 0.021 0.000 1.010 188 A HN 0.734 nan 8.150 nan 0.000 0.493 189 K N 1.231 121.642 120.400 0.018 0.000 2.062 189 K HA -0.005 4.314 4.320 -0.000 0.000 0.205 189 K C 0.535 177.143 176.600 0.013 0.000 1.051 189 K CA 1.175 57.471 56.287 0.015 0.000 0.941 189 K CB 0.039 32.548 32.500 0.016 0.000 0.719 189 K HN 0.729 nan 8.250 nan 0.000 0.440 190 R N -0.929 119.579 120.500 0.014 0.000 2.725 190 R HA 0.517 4.857 4.340 -0.000 0.000 0.277 190 R C -1.732 174.575 176.300 0.011 0.000 0.987 190 R CA -0.581 55.526 56.100 0.011 0.000 0.901 190 R CB 2.280 32.586 30.300 0.010 0.000 1.207 190 R HN 0.131 nan 8.270 nan 0.000 0.463 191 A N 3.537 126.363 122.820 0.010 0.000 2.536 191 A HA 0.433 4.753 4.320 -0.000 0.000 0.329 191 A C -0.892 176.695 177.584 0.006 0.000 1.321 191 A CA -0.549 51.493 52.037 0.008 0.000 0.804 191 A CB 0.181 19.186 19.000 0.010 0.000 1.126 191 A HN 0.527 nan 8.150 nan 0.000 0.480 192 L N 3.657 124.883 121.223 0.004 0.000 2.265 192 L HA 0.373 4.713 4.340 -0.000 0.000 0.288 192 L C -2.228 174.643 176.870 0.001 0.000 1.058 192 L CA -1.791 53.050 54.840 0.002 0.000 0.809 192 L CB 1.410 43.470 42.059 0.001 0.000 1.179 192 L HN 0.381 nan 8.230 nan 0.000 0.429 193 P HA 0.151 nan 4.420 nan 0.000 0.268 193 P C -1.061 176.239 177.300 0.000 0.000 1.204 193 P CA -0.205 62.897 63.100 0.003 0.000 0.768 193 P CB 0.580 32.283 31.700 0.005 0.000 0.842 194 L N 5.277 126.500 121.223 -0.000 0.000 2.334 194 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 194 L C -1.724 175.145 176.870 -0.002 0.000 1.020 194 L CA -1.945 52.893 54.840 -0.003 0.000 0.812 194 L CB 0.049 42.106 42.059 -0.004 0.000 1.264 194 L HN 0.293 nan 8.230 nan 0.000 0.439 195 P HA 0.006 nan 4.420 nan 0.000 0.237 195 P C 0.444 177.743 177.300 -0.002 0.000 1.701 195 P CA 0.271 63.368 63.100 -0.005 0.000 0.955 195 P CB 0.401 32.094 31.700 -0.012 0.000 1.937 196 V N 0.586 120.503 119.914 0.004 0.000 2.523 196 V HA 0.003 4.123 4.120 -0.000 0.000 0.226 196 V C 1.728 177.832 176.094 0.016 0.000 1.107 196 V CA 2.136 64.442 62.300 0.009 0.000 1.121 196 V CB 0.174 32.004 31.823 0.011 0.000 0.753 196 V HN 0.530 nan 8.190 nan 0.000 0.497 197 S N -0.936 114.775 115.700 0.018 0.000 4.158 197 S HA -0.245 4.225 4.470 -0.000 0.000 0.385 197 S C 0.314 174.927 174.600 0.021 0.000 1.865 197 S CA 1.367 59.581 58.200 0.023 0.000 4.249 197 S CB -2.086 61.134 63.200 0.034 0.000 0.204 197 S HN 1.511 nan 8.310 nan 0.000 0.454 198 V N 5.193 125.124 119.914 0.028 0.000 2.479 198 V HA 0.214 4.333 4.120 -0.000 0.000 0.284 198 V C -1.781 174.317 176.094 0.006 0.000 0.981 198 V CA 0.581 62.894 62.300 0.022 0.000 1.139 198 V CB 0.121 31.965 31.823 0.035 0.000 0.947 198 V HN 0.600 nan 8.190 nan 0.000 0.468 199 P HA 0.153 nan 4.420 nan 0.000 0.231 199 P C 0.194 177.481 177.300 -0.021 0.000 1.811 199 P CA -0.178 62.912 63.100 -0.016 0.000 1.051 199 P CB 0.060 31.734 31.700 -0.044 0.000 1.951 200 S N 0.909 116.593 115.700 -0.027 0.000 2.593 200 S HA 0.121 4.590 4.470 -0.000 0.000 0.269 200 S C 0.607 175.176 174.600 -0.051 0.000 1.334 200 S CA -0.124 57.999 58.200 -0.130 0.000 1.015 200 S CB -0.293 62.767 63.200 -0.233 0.000 0.912 200 S HN 0.509 nan 8.310 nan 0.000 0.541 201 H N -2.113 116.997 119.070 0.066 0.000 2.992 201 H HA -0.158 4.397 4.556 -0.000 0.000 0.266 201 H C 0.522 175.876 175.328 0.043 0.000 1.200 201 H CA 0.771 56.850 56.048 0.051 0.000 1.135 201 H CB -2.559 27.221 29.762 0.031 0.000 1.282 201 H HN 1.012 nan 8.280 nan 0.000 0.351 202 C N -3.323 116.048 119.300 0.118 0.000 3.119 202 C HA 0.891 5.351 4.460 -0.000 0.000 0.359 202 C C 2.138 177.207 174.990 0.131 0.000 1.486 202 C CA -0.177 58.904 59.018 0.105 0.000 1.556 202 C CB 1.251 29.018 27.740 0.045 0.000 2.063 202 C HN 0.339 nan 8.230 nan 0.000 0.454 203 A N -0.177 122.710 122.820 0.112 0.000 2.125 203 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 203 A C 1.891 179.485 177.584 0.017 0.000 1.156 203 A CA 1.162 53.264 52.037 0.108 0.000 0.671 203 A CB -0.785 18.262 19.000 0.078 0.000 0.794 203 A HN 0.847 nan 8.150 nan 0.000 0.459 204 L N -1.115 120.096 121.223 -0.020 0.000 2.362 204 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 204 L C 2.012 178.860 176.870 -0.035 0.000 1.134 204 L CA 0.505 55.305 54.840 -0.067 0.000 0.807 204 L CB -0.324 41.650 42.059 -0.143 0.000 0.927 204 L HN 0.351 nan 8.230 nan 0.000 0.447 205 M N -1.133 118.473 119.600 0.009 0.000 2.561 205 M HA -0.022 4.458 4.480 -0.000 0.000 0.238 205 M C 1.863 178.160 176.300 -0.005 0.000 1.131 205 M CA 0.578 55.894 55.300 0.026 0.000 1.046 205 M CB -0.409 32.230 32.600 0.066 0.000 1.532 205 M HN 0.068 nan 8.290 nan 0.000 0.497 206 K N 1.352 121.691 120.400 -0.102 0.000 2.001 206 K HA -0.176 4.144 4.320 -0.000 0.000 0.223 206 K C -0.825 175.657 176.600 -0.195 0.000 1.055 206 K CA 1.946 58.052 56.287 -0.301 0.000 0.965 206 K CB -1.607 30.691 32.500 -0.337 0.000 0.730 206 K HN 0.136 nan 8.250 nan 0.000 0.449 207 P HA -0.105 nan 4.420 nan 0.000 0.221 207 P C 0.860 178.072 177.300 -0.147 0.000 1.145 207 P CA 1.563 64.583 63.100 -0.134 0.000 0.795 207 P CB -0.069 31.571 31.700 -0.100 0.000 0.775 208 A N 0.053 122.816 122.820 -0.096 0.000 1.898 208 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 208 A C 2.309 179.846 177.584 -0.078 0.000 1.181 208 A CA 1.806 53.798 52.037 -0.074 0.000 0.620 208 A CB -1.483 17.549 19.000 0.055 0.000 0.819 208 A HN 0.196 nan 8.150 nan 0.000 0.442 209 A N 0.115 122.926 122.820 -0.015 0.000 1.930 209 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 209 A C 1.728 179.294 177.584 -0.030 0.000 1.175 209 A CA 1.807 53.876 52.037 0.053 0.000 0.627 209 A CB -0.555 18.550 19.000 0.175 0.000 0.815 209 A HN 0.441 nan 8.150 nan 0.000 0.443 210 D N -0.051 120.282 120.400 -0.112 0.000 2.149 210 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 210 D C 1.897 178.098 176.300 -0.165 0.000 0.990 210 D CA 1.410 55.336 54.000 -0.123 0.000 0.839 210 D CB -0.207 40.508 40.800 -0.140 0.000 0.948 210 D HN 0.517 nan 8.370 nan 0.000 0.460 211 K N -0.101 120.114 120.400 -0.309 0.000 2.116 211 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 211 K C 2.060 178.421 176.600 -0.398 0.000 1.052 211 K CA 0.090 56.060 56.287 -0.527 0.000 0.952 211 K CB -0.075 31.769 32.500 -1.092 0.000 0.729 211 K HN 0.019 nan 8.250 nan 0.000 0.446 212 L N 1.424 122.531 121.223 -0.194 0.000 2.046 212 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 212 L C 2.226 179.170 176.870 0.123 0.000 1.077 212 L CA 1.700 56.649 54.840 0.182 0.000 0.747 212 L CB -0.589 41.624 42.059 0.256 0.000 0.896 212 L HN 0.121 nan 8.230 nan 0.000 0.432 213 A N -1.124 121.722 122.820 0.043 0.000 1.917 213 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 213 A C 2.278 179.874 177.584 0.020 0.000 1.182 213 A CA 2.216 54.269 52.037 0.027 0.000 0.633 213 A CB -1.197 17.803 19.000 -0.001 0.000 0.819 213 A HN 0.317 nan 8.150 nan 0.000 0.448 214 V N 0.196 120.110 119.914 0.001 0.000 2.343 214 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 214 V C 2.584 178.714 176.094 0.059 0.000 1.051 214 V CA 2.156 64.462 62.300 0.010 0.000 1.036 214 V CB -0.688 31.124 31.823 -0.019 0.000 0.654 214 V HN 0.527 nan 8.190 nan 0.000 0.451 215 E N 0.029 120.300 120.200 0.118 0.000 2.072 215 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 215 E C 2.235 178.924 176.600 0.147 0.000 0.985 215 E CA 0.959 57.454 56.400 0.159 0.000 0.801 215 E CB -0.360 29.491 29.700 0.250 0.000 0.750 215 E HN 0.505 nan 8.360 nan 0.000 0.452 216 L N 0.669 121.982 121.223 0.150 0.000 2.079 216 L HA -0.162 4.177 4.340 -0.000 0.000 0.210 216 L C 2.450 179.366 176.870 0.076 0.000 1.081 216 L CA 1.175 56.107 54.840 0.154 0.000 0.752 216 L CB -0.523 41.587 42.059 0.085 0.000 0.896 216 L HN 0.058 nan 8.230 nan 0.000 0.433 217 A N -0.284 122.552 122.820 0.026 0.000 2.070 217 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 217 A C 2.186 179.796 177.584 0.044 0.000 1.159 217 A CA 1.387 53.424 52.037 0.001 0.000 0.656 217 A CB -0.325 18.671 19.000 -0.006 0.000 0.800 217 A HN 0.354 nan 8.150 nan 0.000 0.453 218 K N -0.886 119.560 120.400 0.075 0.000 2.459 218 K HA 0.134 4.453 4.320 -0.000 0.000 0.193 218 K C -0.356 176.308 176.600 0.106 0.000 1.030 218 K CA 0.170 56.504 56.287 0.078 0.000 1.026 218 K CB 0.163 32.708 32.500 0.074 0.000 0.809 218 K HN 0.312 nan 8.250 nan 0.000 0.504 219 I N 1.353 122.023 120.570 0.167 0.000 2.404 219 I HA 0.090 4.260 4.170 -0.000 0.000 0.293 219 I C 0.224 176.523 176.117 0.303 0.000 0.992 219 I CA -0.567 60.867 61.300 0.222 0.000 1.149 219 I CB 1.597 39.778 38.000 0.301 0.000 1.315 219 I HN -0.163 nan 8.210 nan 0.000 0.446 220 T N 6.706 121.378 114.554 0.197 0.000 2.853 220 T HA 0.226 4.576 4.350 -0.000 0.000 0.298 220 T C -0.313 174.538 174.700 0.252 0.000 0.978 220 T CA 0.403 62.620 62.100 0.194 0.000 1.152 220 T CB -0.262 68.661 68.868 0.093 0.000 0.914 220 T HN 0.098 nan 8.240 nan 0.000 0.539 221 F N 3.753 123.713 119.950 0.016 0.000 2.427 221 F HA 0.415 4.942 4.527 -0.000 0.000 0.346 221 F C 0.904 176.708 175.800 0.007 0.000 1.120 221 F CA -1.172 56.834 58.000 0.010 0.000 1.033 221 F CB 1.195 40.198 39.000 0.004 0.000 1.126 221 F HN 0.441 nan 8.300 nan 0.000 0.462 222 N N 1.274 120.016 118.700 0.071 0.000 2.477 222 N HA 0.600 5.340 4.740 -0.000 0.000 0.284 222 N C -0.582 174.960 175.510 0.053 0.000 1.182 222 N CA -0.688 52.394 53.050 0.052 0.000 0.949 222 N CB 1.719 40.214 38.487 0.012 0.000 1.204 222 N HN 0.601 nan 8.380 nan 0.000 0.526 223 A N 1.571 124.417 122.820 0.043 0.000 2.498 223 A HA 0.257 4.577 4.320 -0.000 0.000 0.239 223 A C -1.976 175.619 177.584 0.018 0.000 1.068 223 A CA -0.736 51.322 52.037 0.035 0.000 0.766 223 A CB -0.520 18.497 19.000 0.028 0.000 1.003 223 A HN 0.421 nan 8.150 nan 0.000 0.497 224 P HA 0.118 nan 4.420 nan 0.000 0.271 224 P C 0.687 177.992 177.300 0.008 0.000 1.216 224 P CA 0.155 63.257 63.100 0.003 0.000 0.776 224 P CB 0.860 32.563 31.700 0.004 0.000 0.881 225 T N -0.984 113.575 114.554 0.009 0.000 3.057 225 T HA 0.188 4.538 4.350 -0.000 0.000 0.254 225 T C 0.799 175.509 174.700 0.017 0.000 1.094 225 T CA 0.221 62.332 62.100 0.019 0.000 1.088 225 T CB -0.336 68.552 68.868 0.033 0.000 0.934 225 T HN 0.414 nan 8.240 nan 0.000 0.497 226 V N -1.606 118.315 119.914 0.013 0.000 3.007 226 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 226 V C -3.408 172.693 176.094 0.011 0.000 1.120 226 V CA -3.037 59.267 62.300 0.006 0.000 0.980 226 V CB 2.079 33.905 31.823 0.005 0.000 1.033 226 V HN -0.144 nan 8.190 nan 0.000 0.429 227 P HA 0.340 nan 4.420 nan 0.000 0.267 227 P C -0.869 176.456 177.300 0.042 0.000 1.205 227 P CA 0.068 63.184 63.100 0.028 0.000 0.765 227 P CB 0.906 32.627 31.700 0.034 0.000 0.828 228 V N 4.829 124.766 119.914 0.038 0.000 2.409 228 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 228 V C 0.104 176.221 176.094 0.037 0.000 1.020 228 V CA -0.748 61.580 62.300 0.047 0.000 0.848 228 V CB 1.992 33.826 31.823 0.018 0.000 0.990 228 V HN 0.219 nan 8.190 nan 0.000 0.430 229 V N 6.417 126.363 119.914 0.053 0.000 2.408 229 V HA 0.222 4.341 4.120 -0.000 0.000 0.267 229 V C 0.689 176.775 176.094 -0.014 0.000 1.047 229 V CA -0.515 61.784 62.300 -0.002 0.000 0.937 229 V CB 0.659 32.493 31.823 0.018 0.000 0.999 229 V HN 1.035 nan 8.190 nan 0.000 0.472 230 N N 3.670 122.337 118.700 -0.054 0.000 2.513 230 N HA 0.159 4.899 4.740 -0.000 0.000 0.274 230 N C 0.372 175.858 175.510 -0.040 0.000 1.189 230 N CA -0.816 52.212 53.050 -0.036 0.000 0.975 230 N CB 0.940 39.398 38.487 -0.048 0.000 1.157 230 N HN 0.425 nan 8.380 nan 0.000 0.465 231 N N 0.706 119.400 118.700 -0.010 0.000 2.223 231 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 231 N C 1.495 176.976 175.510 -0.048 0.000 1.016 231 N CA 0.579 53.619 53.050 -0.016 0.000 0.863 231 N CB -0.284 38.182 38.487 -0.036 0.000 0.983 231 N HN 0.491 nan 8.380 nan 0.000 0.429 232 V N 0.616 120.495 119.914 -0.058 0.000 2.446 232 V HA -0.062 4.058 4.120 -0.000 0.000 0.244 232 V C 0.639 176.687 176.094 -0.078 0.000 1.039 232 V CA 1.660 63.918 62.300 -0.069 0.000 1.045 232 V CB 0.004 31.779 31.823 -0.081 0.000 0.681 232 V HN 0.110 nan 8.190 nan 0.000 0.459 233 D N -1.037 119.308 120.400 -0.093 0.000 2.441 233 D HA 0.196 4.836 4.640 -0.000 0.000 0.210 233 D C 0.759 176.960 176.300 -0.164 0.000 1.102 233 D CA 0.596 54.529 54.000 -0.112 0.000 0.840 233 D CB 1.038 41.776 40.800 -0.102 0.000 0.990 233 D HN 0.210 nan 8.370 nan 0.000 0.505 234 V N 0.824 120.629 119.914 -0.182 0.000 5.487 234 V HA -0.310 3.810 4.120 -0.000 0.000 0.302 234 V C 0.151 175.985 176.094 -0.433 0.000 0.511 234 V CA 1.075 63.198 62.300 -0.295 0.000 0.684 234 V CB -1.978 29.657 31.823 -0.314 0.000 0.458 234 V HN 0.220 nan 8.190 nan 0.000 1.195 235 K N -0.500 119.731 120.400 -0.282 0.000 2.316 235 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 235 K C -0.199 176.311 176.600 -0.149 0.000 0.934 235 K CA -0.636 55.505 56.287 -0.244 0.000 0.802 235 K CB 2.143 34.555 32.500 -0.148 0.000 1.171 235 K HN 0.313 nan 8.250 nan 0.000 0.426 236 C N 3.510 122.752 119.300 -0.095 0.000 2.218 236 C HA 0.188 4.648 4.460 -0.000 0.000 0.353 236 C C 0.314 175.295 174.990 -0.014 0.000 1.070 236 C CA -0.939 58.068 59.018 -0.018 0.000 1.497 236 C CB -1.460 26.307 27.740 0.044 0.000 1.951 236 C HN 0.564 nan 8.230 nan 0.000 0.493 237 E N 1.362 121.551 120.200 -0.018 0.000 2.343 237 E HA 0.217 4.567 4.350 -0.000 0.000 0.269 237 E C 1.058 177.663 176.600 0.010 0.000 1.047 237 E CA 0.164 56.559 56.400 -0.007 0.000 0.874 237 E CB 1.199 30.893 29.700 -0.011 0.000 1.033 237 E HN 0.751 nan 8.360 nan 0.000 0.409 238 T N -2.105 112.457 114.554 0.013 0.000 2.958 238 T HA 0.003 4.353 4.350 -0.000 0.000 0.256 238 T C 0.572 175.290 174.700 0.031 0.000 0.983 238 T CA -0.366 61.748 62.100 0.023 0.000 0.924 238 T CB 0.206 69.084 68.868 0.017 0.000 1.136 238 T HN 0.333 nan 8.240 nan 0.000 0.506 239 N N 1.228 119.941 118.700 0.022 0.000 2.458 239 N HA 0.223 4.963 4.740 -0.000 0.000 0.270 239 N C 1.466 176.994 175.510 0.030 0.000 1.102 239 N CA 0.381 53.444 53.050 0.022 0.000 0.967 239 N CB 1.477 39.967 38.487 0.004 0.000 1.078 239 N HN 0.285 nan 8.380 nan 0.000 0.471 240 G N 2.963 111.795 108.800 0.053 0.000 2.422 240 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 240 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 240 G C 0.909 175.767 174.900 -0.070 0.000 1.146 240 G CA 0.641 45.802 45.100 0.101 0.000 0.769 240 G HN 0.717 nan 8.290 nan 0.000 0.547 241 D N 1.066 121.414 120.400 -0.087 0.000 2.183 241 D HA 0.018 4.658 4.640 -0.000 0.000 0.203 241 D C 2.767 178.993 176.300 -0.124 0.000 0.969 241 D CA 0.962 54.874 54.000 -0.147 0.000 0.842 241 D CB -0.208 40.539 40.800 -0.088 0.000 0.957 241 D HN 0.343 nan 8.370 nan 0.000 0.484 242 A N 1.245 124.024 122.820 -0.068 0.000 1.898 242 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 242 A C 2.346 179.897 177.584 -0.054 0.000 1.181 242 A CA 0.690 52.696 52.037 -0.052 0.000 0.620 242 A CB -0.623 18.360 19.000 -0.029 0.000 0.819 242 A HN 0.127 nan 8.150 nan 0.000 0.442 243 I N -1.199 119.350 120.570 -0.033 0.000 2.179 243 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 243 I C 2.757 178.834 176.117 -0.065 0.000 1.088 243 I CA 1.382 62.687 61.300 0.007 0.000 1.357 243 I CB -0.418 37.671 38.000 0.149 0.000 1.051 243 I HN 0.309 nan 8.210 nan 0.000 0.409 244 R N 0.778 121.108 120.500 -0.283 0.000 2.115 244 R HA -0.294 4.045 4.340 -0.000 0.000 0.239 244 R C 2.033 178.230 176.300 -0.171 0.000 1.133 244 R CA 2.666 58.505 56.100 -0.434 0.000 0.935 244 R CB -0.554 29.361 30.300 -0.642 0.000 0.853 244 R HN 0.393 nan 8.270 nan 0.000 0.433 245 D N -0.600 119.724 120.400 -0.126 0.000 2.182 245 D HA -0.141 4.498 4.640 -0.000 0.000 0.201 245 D C 1.621 177.901 176.300 -0.033 0.000 0.986 245 D CA 1.396 55.361 54.000 -0.058 0.000 0.847 245 D CB 0.048 40.820 40.800 -0.047 0.000 0.942 245 D HN 0.350 nan 8.370 nan 0.000 0.467 246 A N -0.206 122.588 122.820 -0.044 0.000 1.968 246 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 246 A C 2.280 179.850 177.584 -0.024 0.000 1.169 246 A CA 0.636 52.649 52.037 -0.039 0.000 0.638 246 A CB -0.574 18.401 19.000 -0.043 0.000 0.812 246 A HN 0.359 nan 8.150 nan 0.000 0.446 247 L N -0.611 120.603 121.223 -0.015 0.000 2.072 247 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 247 L C 2.508 179.441 176.870 0.105 0.000 1.079 247 L CA 0.875 55.728 54.840 0.023 0.000 0.752 247 L CB -0.561 41.505 42.059 0.013 0.000 0.906 247 L HN 0.235 nan 8.230 nan 0.000 0.436 248 V N -0.043 119.925 119.914 0.091 0.000 2.255 248 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 248 V C 2.586 178.776 176.094 0.160 0.000 1.051 248 V CA 1.867 64.254 62.300 0.145 0.000 1.018 248 V CB -0.649 31.245 31.823 0.118 0.000 0.641 248 V HN 0.411 nan 8.190 nan 0.000 0.445 249 R N -0.543 119.978 120.500 0.035 0.000 2.115 249 R HA -0.168 4.172 4.340 -0.000 0.000 0.230 249 R C 2.440 178.554 176.300 -0.310 0.000 1.111 249 R CA 1.190 57.149 56.100 -0.235 0.000 0.976 249 R CB -0.364 29.829 30.300 -0.178 0.000 0.870 249 R HN 0.596 nan 8.270 nan 0.000 0.445 250 Q N 0.885 120.643 119.800 -0.070 0.000 2.173 250 Q HA -0.223 4.116 4.340 -0.000 0.000 0.208 250 Q C 1.974 178.075 176.000 0.168 0.000 0.989 250 Q CA 1.489 57.312 55.803 0.033 0.000 0.872 250 Q CB -0.036 28.764 28.738 0.102 0.000 0.909 250 Q HN 0.250 nan 8.270 nan 0.000 0.420 251 L N 0.341 121.656 121.223 0.153 0.000 2.156 251 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 251 L C 1.597 178.560 176.870 0.155 0.000 1.095 251 L CA 1.454 56.391 54.840 0.163 0.000 0.770 251 L CB -0.219 41.956 42.059 0.195 0.000 0.914 251 L HN 0.437 nan 8.230 nan 0.000 0.439 252 Y N -3.240 117.119 120.300 0.098 0.000 2.584 252 Y HA 0.485 5.035 4.550 -0.000 0.000 0.254 252 Y C 0.280 176.242 175.900 0.104 0.000 1.177 252 Y CA -1.193 56.948 58.100 0.068 0.000 1.216 252 Y CB -0.681 37.798 38.460 0.033 0.000 1.172 252 Y HN -0.016 nan 8.280 nan 0.000 0.529 253 N N 2.096 120.741 118.700 -0.092 0.000 2.328 253 N HA 0.367 5.106 4.740 -0.000 0.000 0.299 253 N C -3.080 172.460 175.510 0.050 0.000 1.179 253 N CA -1.871 51.141 53.050 -0.064 0.000 0.793 253 N CB 2.062 40.421 38.487 -0.215 0.000 1.366 253 N HN -0.117 nan 8.380 nan 0.000 0.493 254 P HA 0.048 nan 4.420 nan 0.000 0.268 254 P C -0.273 177.018 177.300 -0.017 0.000 1.205 254 P CA -0.110 63.015 63.100 0.042 0.000 0.771 254 P CB 0.683 32.492 31.700 0.180 0.000 0.858 255 V N 4.813 124.635 119.914 -0.154 0.000 2.427 255 V HA 0.019 4.139 4.120 -0.000 0.000 0.268 255 V C 1.210 177.344 176.094 0.067 0.000 1.046 255 V CA 0.189 62.379 62.300 -0.183 0.000 0.970 255 V CB 0.006 31.547 31.823 -0.470 0.000 1.001 255 V HN 0.447 nan 8.190 nan 0.000 0.476 256 Q N 5.094 124.950 119.800 0.093 0.000 3.207 256 Q HA 0.024 4.363 4.340 -0.000 0.000 0.335 256 Q C 0.935 177.008 176.000 0.122 0.000 1.374 256 Q CA -0.106 55.779 55.803 0.137 0.000 1.023 256 Q CB 0.266 29.002 28.738 -0.003 0.000 1.576 256 Q HN 0.975 nan 8.270 nan 0.000 0.515 257 W N 1.905 123.206 121.300 0.003 0.000 2.407 257 W HA -0.162 4.498 4.660 -0.000 0.000 0.305 257 W C 0.915 177.464 176.519 0.051 0.000 1.196 257 W CA 1.548 58.893 57.345 -0.000 0.000 1.311 257 W CB 0.214 29.704 29.460 0.050 0.000 1.135 257 W HN 0.269 nan 8.180 nan 0.000 0.514 258 T N 1.490 116.116 114.554 0.120 0.000 2.624 258 T HA -0.295 4.055 4.350 -0.000 0.000 0.268 258 T C 1.658 176.287 174.700 -0.119 0.000 1.041 258 T CA 2.430 64.534 62.100 0.006 0.000 1.159 258 T CB -0.394 68.528 68.868 0.091 0.000 0.863 258 T HN 0.162 nan 8.240 nan 0.000 0.434 259 K N 0.606 120.939 120.400 -0.111 0.000 2.228 259 K HA 0.093 4.412 4.320 -0.000 0.000 0.202 259 K C 2.767 179.284 176.600 -0.138 0.000 1.051 259 K CA 0.851 57.066 56.287 -0.119 0.000 0.960 259 K CB -0.029 32.394 32.500 -0.128 0.000 0.743 259 K HN 0.158 nan 8.250 nan 0.000 0.458 260 S N 0.765 116.326 115.700 -0.232 0.000 2.383 260 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 260 S C 2.046 176.447 174.600 -0.332 0.000 1.026 260 S CA 0.878 58.911 58.200 -0.279 0.000 0.981 260 S CB -0.055 62.914 63.200 -0.385 0.000 0.818 260 S HN 0.030 nan 8.310 nan 0.000 0.472 261 V N 1.886 121.485 119.914 -0.525 0.000 2.453 261 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 261 V C 2.273 178.252 176.094 -0.191 0.000 1.048 261 V CA 1.500 63.549 62.300 -0.417 0.000 1.049 261 V CB -0.580 30.974 31.823 -0.447 0.000 0.672 261 V HN 0.478 nan 8.190 nan 0.000 0.457 262 E N -0.838 119.279 120.200 -0.137 0.000 2.077 262 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 262 E C 2.108 178.685 176.600 -0.038 0.000 0.989 262 E CA 1.631 57.988 56.400 -0.071 0.000 0.800 262 E CB -0.249 29.421 29.700 -0.050 0.000 0.746 262 E HN 0.730 nan 8.360 nan 0.000 0.452 263 Y N 0.893 121.108 120.300 -0.141 0.000 2.181 263 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 263 Y C 2.163 177.999 175.900 -0.105 0.000 1.146 263 Y CA 1.540 59.571 58.100 -0.115 0.000 1.164 263 Y CB -0.049 38.339 38.460 -0.121 0.000 0.982 263 Y HN -0.034 nan 8.280 nan 0.000 0.515 264 M N -0.835 118.704 119.600 -0.103 0.000 2.132 264 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 264 M C 2.444 178.637 176.300 -0.179 0.000 1.065 264 M CA 1.648 56.854 55.300 -0.157 0.000 1.122 264 M CB -0.384 32.161 32.600 -0.091 0.000 1.365 264 M HN 0.430 nan 8.290 nan 0.000 0.411 265 A N 0.203 122.941 122.820 -0.137 0.000 1.908 265 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 265 A C 2.223 179.725 177.584 -0.135 0.000 1.181 265 A CA 1.923 53.894 52.037 -0.110 0.000 0.627 265 A CB -1.005 17.947 19.000 -0.080 0.000 0.818 265 A HN 0.548 nan 8.150 nan 0.000 0.445 266 A N -1.484 121.231 122.820 -0.174 0.000 2.125 266 A HA -0.100 4.219 4.320 -0.000 0.000 0.219 266 A C 1.818 179.259 177.584 -0.238 0.000 1.156 266 A CA 1.447 53.373 52.037 -0.185 0.000 0.671 266 A CB -0.244 18.647 19.000 -0.182 0.000 0.794 266 A HN 0.471 nan 8.150 nan 0.000 0.459 267 Q N -1.630 117.989 119.800 -0.303 0.000 2.319 267 Q HA 0.230 4.570 4.340 -0.000 0.000 0.202 267 Q C 1.181 177.083 176.000 -0.164 0.000 0.896 267 Q CA 0.740 56.379 55.803 -0.273 0.000 0.942 267 Q CB 0.353 28.879 28.738 -0.353 0.000 1.083 267 Q HN 0.946 nan 8.270 nan 0.000 0.510 268 G N -0.184 108.539 108.800 -0.129 0.000 2.179 268 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 268 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 268 G C 0.208 175.070 174.900 -0.064 0.000 0.990 268 G CA 0.074 45.124 45.100 -0.083 0.000 0.646 268 G HN 0.203 nan 8.290 nan 0.000 0.517 269 V N 0.928 120.796 119.914 -0.077 0.000 2.655 269 V HA 0.308 4.428 4.120 -0.000 0.000 0.300 269 V C 1.249 177.334 176.094 -0.014 0.000 1.044 269 V CA 1.416 63.690 62.300 -0.044 0.000 1.095 269 V CB 1.327 33.117 31.823 -0.055 0.000 0.952 269 V HN 0.521 nan 8.190 nan 0.000 0.485 270 E N 1.712 121.933 120.200 0.034 0.000 2.508 270 E HA 0.175 4.525 4.350 -0.000 0.000 0.217 270 E C -0.272 176.391 176.600 0.104 0.000 0.896 270 E CA -0.060 56.371 56.400 0.052 0.000 1.118 270 E CB 0.850 30.584 29.700 0.057 0.000 1.133 270 E HN 0.792 nan 8.360 nan 0.000 0.526 271 H N 0.121 119.181 119.070 -0.016 0.000 2.865 271 H HA 0.402 4.957 4.556 -0.000 0.000 0.362 271 H C -1.596 173.681 175.328 -0.086 0.000 1.114 271 H CA -0.602 55.389 56.048 -0.095 0.000 1.208 271 H CB 0.945 30.597 29.762 -0.183 0.000 1.727 271 H HN -0.137 nan 8.280 nan 0.000 0.534 272 L N 5.235 126.076 121.223 -0.636 0.000 2.287 272 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 272 L C -0.874 175.620 176.870 -0.626 0.000 1.022 272 L CA -0.911 53.691 54.840 -0.398 0.000 0.814 272 L CB 0.852 42.811 42.059 -0.167 0.000 1.217 272 L HN 0.579 nan 8.230 nan 0.000 0.420 273 Y N 1.473 121.670 120.300 -0.172 0.000 2.341 273 Y HA 0.185 4.735 4.550 -0.000 0.000 0.340 273 Y C 0.535 176.239 175.900 -0.326 0.000 0.997 273 Y CA -0.575 57.373 58.100 -0.253 0.000 1.149 273 Y CB 1.184 39.463 38.460 -0.303 0.000 1.171 273 Y HN 0.512 nan 8.280 nan 0.000 0.494 274 E N 3.153 123.275 120.200 -0.129 0.000 2.052 274 E HA 0.303 4.653 4.350 -0.000 0.000 0.283 274 E C -1.155 175.266 176.600 -0.297 0.000 1.071 274 E CA -0.281 56.004 56.400 -0.193 0.000 0.851 274 E CB 0.451 30.089 29.700 -0.103 0.000 1.066 274 E HN 0.452 nan 8.360 nan 0.000 0.396 275 V N 5.034 124.648 119.914 -0.501 0.000 2.174 275 V HA 0.567 4.686 4.120 -0.000 0.000 0.259 275 V C 0.492 176.478 176.094 -0.179 0.000 1.261 275 V CA 0.226 62.233 62.300 -0.488 0.000 1.137 275 V CB 0.101 31.435 31.823 -0.815 0.000 1.290 275 V HN 0.760 nan 8.190 nan 0.000 0.486 276 G N 4.740 113.489 108.800 -0.086 0.000 2.338 276 G HA2 0.444 4.404 3.960 -0.000 0.000 0.295 276 G HA3 0.444 4.404 3.960 -0.000 0.000 0.295 276 G C -3.513 171.392 174.900 0.008 0.000 1.461 276 G CA -0.777 44.332 45.100 0.015 0.000 0.817 276 G HN 0.220 nan 8.290 nan 0.000 0.556 277 P HA 0.497 nan 4.420 nan 0.000 0.274 277 P C 0.849 178.147 177.300 -0.003 0.000 1.237 277 P CA 1.387 64.503 63.100 0.027 0.000 0.793 277 P CB 1.147 32.874 31.700 0.046 0.000 0.977 278 G N 1.559 110.354 108.800 -0.008 0.000 2.782 278 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.228 278 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.228 278 G C -0.403 174.480 174.900 -0.028 0.000 1.372 278 G CA -0.279 44.808 45.100 -0.022 0.000 0.862 278 G HN 0.594 nan 8.290 nan 0.000 0.547 279 K N -0.222 120.159 120.400 -0.032 0.000 2.860 279 K HA 0.387 4.707 4.320 -0.000 0.000 0.204 279 K C 1.726 178.302 176.600 -0.039 0.000 1.127 279 K CA 0.095 56.364 56.287 -0.029 0.000 1.050 279 K CB 0.990 33.481 32.500 -0.014 0.000 0.745 279 K HN 0.294 nan 8.250 nan 0.000 0.459 280 V N 0.908 120.783 119.914 -0.065 0.000 2.237 280 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 280 V C 2.061 178.106 176.094 -0.081 0.000 1.046 280 V CA 1.719 63.965 62.300 -0.090 0.000 1.007 280 V CB -0.342 31.392 31.823 -0.148 0.000 0.638 280 V HN 0.397 nan 8.190 nan 0.000 0.445 281 L N -0.494 120.672 121.223 -0.095 0.000 2.156 281 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 281 L C 2.645 179.552 176.870 0.061 0.000 1.095 281 L CA 1.572 56.395 54.840 -0.029 0.000 0.770 281 L CB -1.090 40.948 42.059 -0.036 0.000 0.914 281 L HN 0.353 nan 8.230 nan 0.000 0.439 282 T N 0.119 114.680 114.554 0.011 0.000 2.665 282 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 282 T C 1.816 176.531 174.700 0.025 0.000 1.035 282 T CA 1.677 63.781 62.100 0.007 0.000 1.151 282 T CB -0.498 68.364 68.868 -0.010 0.000 0.862 282 T HN 0.583 nan 8.240 nan 0.000 0.438 283 G N 0.740 109.552 108.800 0.020 0.000 2.448 283 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.218 283 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.218 283 G C 1.476 176.406 174.900 0.050 0.000 1.135 283 G CA 0.204 45.320 45.100 0.026 0.000 0.784 283 G HN 0.446 nan 8.290 nan 0.000 0.543 284 L N 0.503 121.773 121.223 0.078 0.000 2.141 284 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 284 L C 3.092 180.043 176.870 0.134 0.000 1.094 284 L CA 1.189 56.108 54.840 0.131 0.000 0.763 284 L CB -0.657 41.535 42.059 0.221 0.000 0.908 284 L HN 0.146 nan 8.230 nan 0.000 0.437 285 T N -0.576 114.048 114.554 0.117 0.000 2.708 285 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 285 T C 1.981 176.713 174.700 0.053 0.000 1.037 285 T CA 1.426 63.581 62.100 0.092 0.000 1.146 285 T CB -0.067 68.830 68.868 0.048 0.000 0.865 285 T HN 0.044 nan 8.240 nan 0.000 0.435 286 K N 0.867 121.293 120.400 0.044 0.000 2.148 286 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 286 K C 2.333 178.954 176.600 0.035 0.000 1.050 286 K CA 0.848 57.154 56.287 0.032 0.000 0.942 286 K CB -0.060 32.457 32.500 0.029 0.000 0.724 286 K HN 0.214 nan 8.250 nan 0.000 0.446 287 R N -0.251 120.277 120.500 0.048 0.000 2.148 287 R HA -0.005 4.334 4.340 -0.000 0.000 0.227 287 R C 1.905 178.235 176.300 0.050 0.000 1.103 287 R CA 1.248 57.378 56.100 0.050 0.000 0.983 287 R CB -0.209 30.128 30.300 0.063 0.000 0.874 287 R HN 0.233 nan 8.270 nan 0.000 0.451 288 I N -0.297 120.305 120.570 0.052 0.000 2.429 288 I HA -0.034 4.136 4.170 -0.000 0.000 0.247 288 I C 0.293 176.415 176.117 0.009 0.000 1.099 288 I CA 0.652 61.972 61.300 0.033 0.000 1.422 288 I CB 0.403 38.418 38.000 0.025 0.000 1.112 288 I HN -0.173 nan 8.210 nan 0.000 0.430 289 V N 1.980 121.896 119.914 0.005 0.000 2.488 289 V HA 0.105 4.225 4.120 -0.000 0.000 0.293 289 V C -0.415 175.681 176.094 0.004 0.000 1.027 289 V CA -0.627 61.670 62.300 -0.004 0.000 0.862 289 V CB 1.469 33.280 31.823 -0.020 0.000 1.008 289 V HN 0.297 nan 8.190 nan 0.000 0.428 290 D N 1.959 122.362 120.400 0.006 0.000 2.355 290 D HA -0.104 4.535 4.640 -0.000 0.000 0.218 290 D C 1.510 177.817 176.300 0.011 0.000 1.004 290 D CA 1.100 55.107 54.000 0.011 0.000 0.880 290 D CB 0.048 40.855 40.800 0.012 0.000 0.911 290 D HN 0.611 nan 8.370 nan 0.000 0.528 291 T N -2.228 112.330 114.554 0.006 0.000 3.081 291 T HA 0.191 4.540 4.350 -0.000 0.000 0.250 291 T C 0.953 175.660 174.700 0.013 0.000 1.100 291 T CA -0.478 61.626 62.100 0.008 0.000 1.038 291 T CB -0.031 68.838 68.868 0.002 0.000 0.962 291 T HN 0.072 nan 8.240 nan 0.000 0.516 292 L N 3.501 124.730 121.223 0.010 0.000 2.416 292 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 292 L C 0.738 177.628 176.870 0.033 0.000 1.161 292 L CA -0.357 54.490 54.840 0.013 0.000 0.845 292 L CB 0.897 42.951 42.059 -0.008 0.000 1.119 292 L HN 0.384 nan 8.230 nan 0.000 0.464 293 T N 0.710 115.311 114.554 0.079 0.000 2.945 293 T HA 0.848 5.198 4.350 -0.000 0.000 0.286 293 T C -0.427 174.285 174.700 0.021 0.000 1.025 293 T CA -0.766 61.416 62.100 0.135 0.000 1.039 293 T CB 2.312 71.319 68.868 0.231 0.000 1.068 293 T HN 0.715 nan 8.240 nan 0.000 0.497 294 A N 1.038 123.839 122.820 -0.032 0.000 2.594 294 A HA 0.912 5.231 4.320 -0.000 0.000 0.295 294 A C -0.396 177.154 177.584 -0.056 0.000 1.071 294 A CA -0.634 51.214 52.037 -0.315 0.000 0.685 294 A CB 1.439 20.338 19.000 -0.167 0.000 1.285 294 A HN 1.878 nan 8.150 nan 0.000 0.405 295 S N -0.456 115.170 115.700 -0.123 0.000 2.587 295 S HA 0.837 5.307 4.470 -0.000 0.000 0.269 295 S C -0.474 174.166 174.600 0.067 0.000 1.154 295 S CA -0.154 58.084 58.200 0.063 0.000 0.824 295 S CB 1.051 64.375 63.200 0.208 0.000 1.118 295 S HN 2.359 nan 8.310 nan 0.000 0.462 296 A N 0.766 123.621 122.820 0.058 0.000 2.295 296 A HA 0.808 5.128 4.320 -0.000 0.000 0.318 296 A C -0.215 177.374 177.584 0.009 0.000 1.134 296 A CA -0.871 51.172 52.037 0.009 0.000 0.827 296 A CB 0.361 19.357 19.000 -0.007 0.000 1.136 296 A HN 0.932 nan 8.150 nan 0.000 0.493 297 L N 2.453 123.628 121.223 -0.080 0.000 3.030 297 L HA 0.252 4.592 4.340 -0.000 0.000 0.252 297 L C 0.886 177.706 176.870 -0.084 0.000 1.316 297 L CA -0.091 54.674 54.840 -0.124 0.000 0.975 297 L CB -0.278 41.587 42.059 -0.323 0.000 1.357 297 L HN 0.972 nan 8.230 nan 0.000 0.534 298 N N -1.908 116.776 118.700 -0.027 0.000 2.184 298 N HA 0.110 4.850 4.740 -0.000 0.000 0.206 298 N C -0.113 175.421 175.510 0.041 0.000 1.151 298 N CA -0.368 52.687 53.050 0.009 0.000 0.878 298 N CB 1.099 39.596 38.487 0.017 0.000 1.014 298 N HN 0.210 nan 8.380 nan 0.000 0.512 299 E N 1.244 121.468 120.200 0.039 0.000 2.199 299 E HA 0.274 4.624 4.350 -0.000 0.000 0.269 299 E C -1.846 174.801 176.600 0.078 0.000 0.899 299 E CA -1.923 54.513 56.400 0.060 0.000 0.772 299 E CB 2.455 32.183 29.700 0.048 0.000 1.155 299 E HN -0.121 nan 8.360 nan 0.000 0.408 300 P HA -0.161 nan 4.420 nan 0.000 0.216 300 P C 1.193 178.567 177.300 0.124 0.000 1.153 300 P CA 1.421 64.624 63.100 0.172 0.000 0.858 300 P CB 0.371 32.164 31.700 0.156 0.000 0.789 301 S N -0.223 115.526 115.700 0.081 0.000 2.348 301 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 301 S C 2.124 176.760 174.600 0.061 0.000 1.033 301 S CA 1.495 59.732 58.200 0.062 0.000 1.010 301 S CB -1.293 61.934 63.200 0.046 0.000 0.891 301 S HN 0.170 nan 8.310 nan 0.000 0.442 302 A N 1.520 124.375 122.820 0.057 0.000 1.917 302 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 302 A C 2.151 179.767 177.584 0.053 0.000 1.182 302 A CA 2.204 54.276 52.037 0.057 0.000 0.633 302 A CB -0.723 18.308 19.000 0.052 0.000 0.819 302 A HN 0.471 nan 8.150 nan 0.000 0.448 303 M N 0.218 119.848 119.600 0.051 0.000 2.067 303 M HA -0.053 4.427 4.480 -0.000 0.000 0.260 303 M C 2.180 178.522 176.300 0.069 0.000 1.069 303 M CA 2.028 57.358 55.300 0.049 0.000 1.117 303 M CB -0.701 31.916 32.600 0.029 0.000 1.334 303 M HN 0.372 nan 8.290 nan 0.000 0.407 304 A N -0.109 122.759 122.820 0.080 0.000 1.883 304 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 304 A C 2.407 180.017 177.584 0.044 0.000 1.186 304 A CA 2.352 54.426 52.037 0.062 0.000 0.624 304 A CB -1.597 17.444 19.000 0.070 0.000 0.822 304 A HN 0.703 nan 8.150 nan 0.000 0.444 305 A N -0.468 122.383 122.820 0.052 0.000 1.978 305 A HA 0.154 4.473 4.320 -0.000 0.000 0.220 305 A C 2.417 180.038 177.584 0.062 0.000 1.170 305 A CA 2.118 54.185 52.037 0.050 0.000 0.636 305 A CB -0.791 18.241 19.000 0.054 0.000 0.810 305 A HN 1.057 nan 8.150 nan 0.000 0.448 306 A N -0.663 122.205 122.820 0.079 0.000 1.930 306 A HA 0.340 4.660 4.320 -0.000 0.000 0.215 306 A C 1.302 178.959 177.584 0.121 0.000 1.176 306 A CA 0.193 52.294 52.037 0.106 0.000 0.632 306 A CB -0.368 18.620 19.000 -0.019 0.000 0.819 306 A HN 0.442 nan 8.150 nan 0.000 0.445 307 L N 0.000 121.246 121.223 0.039 0.000 2.949 307 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 307 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 307 L CB 0.000 41.932 42.059 -0.212 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502