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 1am2_1_A DATA FIRST_RESID 0 DATA SEQUENCE ASITGDALVA LPEGESVRIA DIVPGARPNS DNAIDLKVLD RHGNPVLADR DATA SEQUENCE LFHSGEHPVY AVRTVEGLRV TGTANHPLLC LVDVAGVPTL LWKLIDEIKP DATA SEQUENCE GDYAVIQRSA FSXXXXXXXX XXXXXXXXXX TVGVPGLVRF LEAHHRDPDA DATA SEQUENCE KAIADELTDG RFYYAKVASV TDAGVQPVYS LRVDTADHAF ITNGFVSHN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.734 177.584 0.250 0.000 1.274 0 A CA 0.000 52.225 52.037 0.313 0.000 0.836 0 A CB 0.000 19.075 19.000 0.125 0.000 0.831 1 S N 0.374 116.092 115.700 0.030 0.000 2.627 1 S HA 0.884 5.354 4.470 -0.001 0.000 0.283 1 S C -0.426 174.015 174.600 -0.265 0.000 1.127 1 S CA -0.291 57.859 58.200 -0.082 0.000 0.863 1 S CB 1.698 64.886 63.200 -0.020 0.000 1.121 1 S HN 1.422 nan 8.310 nan 0.000 0.479 2 I N -1.673 118.791 120.570 -0.177 0.000 3.002 2 I HA 0.631 4.800 4.170 -0.001 0.000 0.310 2 I C -0.170 175.971 176.117 0.040 0.000 1.087 2 I CA -0.746 60.470 61.300 -0.141 0.000 1.017 2 I CB 1.695 39.581 38.000 -0.191 0.000 1.226 2 I HN 0.347 nan 8.210 nan 0.000 0.443 3 T N 2.647 117.216 114.554 0.025 0.000 2.940 3 T HA 0.136 4.486 4.350 -0.001 0.000 0.309 3 T C 1.309 176.064 174.700 0.092 0.000 1.056 3 T CA 0.835 62.979 62.100 0.073 0.000 1.137 3 T CB 1.054 69.930 68.868 0.014 0.000 0.976 3 T HN 0.933 nan 8.240 nan 0.000 0.547 4 G N 2.044 110.924 108.800 0.134 0.000 2.527 4 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.219 4 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.219 4 G C 0.994 175.822 174.900 -0.120 0.000 1.117 4 G CA 1.102 46.135 45.100 -0.112 0.000 0.759 4 G HN 0.902 nan 8.290 nan 0.000 0.556 5 D N 0.085 120.464 120.400 -0.035 0.000 2.348 5 D HA 0.389 5.028 4.640 -0.001 0.000 0.211 5 D C 1.429 177.723 176.300 -0.011 0.000 0.998 5 D CA 0.207 54.193 54.000 -0.024 0.000 0.873 5 D CB 0.033 40.833 40.800 -0.000 0.000 0.925 5 D HN 0.275 nan 8.370 nan 0.000 0.524 6 A N 0.933 123.749 122.820 -0.006 0.000 2.546 6 A HA 0.231 4.550 4.320 -0.001 0.000 0.243 6 A C 0.070 177.667 177.584 0.023 0.000 1.063 6 A CA -0.091 51.958 52.037 0.019 0.000 0.757 6 A CB -0.059 18.956 19.000 0.026 0.000 0.991 6 A HN 0.367 nan 8.150 nan 0.000 0.503 7 L N 3.474 124.720 121.223 0.039 0.000 2.265 7 L HA 0.278 4.617 4.340 -0.001 0.000 0.288 7 L C -0.278 176.618 176.870 0.043 0.000 1.058 7 L CA -0.588 54.268 54.840 0.027 0.000 0.809 7 L CB 1.306 43.378 42.059 0.022 0.000 1.179 7 L HN 0.438 nan 8.230 nan 0.000 0.429 8 V N 3.719 123.665 119.914 0.054 0.000 2.406 8 V HA 0.301 4.420 4.120 -0.001 0.000 0.272 8 V C 0.731 176.855 176.094 0.050 0.000 1.043 8 V CA -0.573 61.790 62.300 0.105 0.000 0.915 8 V CB 1.317 33.218 31.823 0.129 0.000 0.988 8 V HN 0.870 nan 8.190 nan 0.000 0.466 9 A N 7.306 130.148 122.820 0.036 0.000 2.492 9 A HA 0.599 4.918 4.320 -0.001 0.000 0.254 9 A C -0.282 177.310 177.584 0.013 0.000 1.091 9 A CA 0.055 52.085 52.037 -0.012 0.000 0.768 9 A CB -0.074 18.891 19.000 -0.058 0.000 1.028 9 A HN 0.799 nan 8.150 nan 0.000 0.498 10 L N 3.005 124.225 121.223 -0.004 0.000 2.286 10 L HA 0.497 4.836 4.340 -0.001 0.000 0.265 10 L C -2.318 174.549 176.870 -0.006 0.000 1.012 10 L CA -2.504 52.337 54.840 0.001 0.000 0.818 10 L CB 1.863 43.920 42.059 -0.003 0.000 1.337 10 L HN 0.377 nan 8.230 nan 0.000 0.438 11 P HA 0.112 nan 4.420 nan 0.000 0.272 11 P C -0.604 176.692 177.300 -0.006 0.000 1.230 11 P CA 0.104 63.202 63.100 -0.004 0.000 0.788 11 P CB 0.447 32.147 31.700 -0.001 0.000 0.949 12 E N 0.648 120.845 120.200 -0.006 0.000 2.957 12 E HA -0.173 4.176 4.350 -0.001 0.000 0.287 12 E C 0.948 177.545 176.600 -0.005 0.000 0.976 12 E CA 1.112 57.510 56.400 -0.004 0.000 0.907 12 E CB -1.936 27.762 29.700 -0.003 0.000 1.456 12 E HN 0.818 nan 8.360 nan 0.000 0.421 13 G N -0.877 107.917 108.800 -0.009 0.000 2.189 13 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.267 13 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.267 13 G C 0.227 175.119 174.900 -0.012 0.000 0.975 13 G CA 0.654 45.748 45.100 -0.010 0.000 0.644 13 G HN 0.367 nan 8.290 nan 0.000 0.537 14 E N 0.734 120.927 120.200 -0.012 0.000 2.374 14 E HA 0.664 5.014 4.350 -0.001 0.000 0.260 14 E C 0.505 177.095 176.600 -0.017 0.000 1.101 14 E CA 0.553 56.947 56.400 -0.010 0.000 0.907 14 E CB 0.924 30.619 29.700 -0.008 0.000 1.014 14 E HN 0.895 nan 8.360 nan 0.000 0.427 15 S N 0.745 116.438 115.700 -0.013 0.000 2.565 15 S HA 0.638 5.107 4.470 -0.001 0.000 0.269 15 S C -1.550 173.044 174.600 -0.009 0.000 1.153 15 S CA -0.921 57.271 58.200 -0.014 0.000 0.835 15 S CB 1.384 64.569 63.200 -0.026 0.000 1.122 15 S HN 0.489 nan 8.310 nan 0.000 0.462 16 V N 1.487 121.396 119.914 -0.008 0.000 2.808 16 V HA 0.596 4.715 4.120 -0.001 0.000 0.308 16 V C -0.810 175.271 176.094 -0.022 0.000 1.099 16 V CA -0.872 61.418 62.300 -0.017 0.000 0.920 16 V CB 2.027 33.836 31.823 -0.023 0.000 1.014 16 V HN 1.046 nan 8.190 nan 0.000 0.425 17 R N 4.114 124.592 120.500 -0.037 0.000 2.570 17 R HA 0.217 4.557 4.340 -0.001 0.000 0.277 17 R C 1.228 177.463 176.300 -0.108 0.000 1.039 17 R CA 0.309 56.373 56.100 -0.060 0.000 1.065 17 R CB 0.613 30.871 30.300 -0.070 0.000 0.964 17 R HN 0.842 nan 8.270 nan 0.000 0.428 18 I N 2.530 123.022 120.570 -0.129 0.000 2.423 18 I HA -0.284 3.885 4.170 -0.001 0.000 0.254 18 I C 1.826 177.674 176.117 -0.449 0.000 1.151 18 I CA 1.701 62.880 61.300 -0.201 0.000 1.421 18 I CB 0.046 37.979 38.000 -0.112 0.000 1.079 18 I HN 0.791 nan 8.210 nan 0.000 0.431 19 A N -0.410 122.069 122.820 -0.568 0.000 2.168 19 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 19 A C 1.509 178.945 177.584 -0.247 0.000 1.152 19 A CA 1.454 53.102 52.037 -0.648 0.000 0.716 19 A CB -0.359 18.371 19.000 -0.451 0.000 0.794 19 A HN 0.472 nan 8.150 nan 0.000 0.465 20 D N -0.745 119.552 120.400 -0.171 0.000 2.369 20 D HA 0.169 4.808 4.640 -0.001 0.000 0.211 20 D C 1.480 177.740 176.300 -0.066 0.000 1.077 20 D CA 0.025 53.973 54.000 -0.086 0.000 0.842 20 D CB 0.028 40.789 40.800 -0.065 0.000 0.947 20 D HN 0.478 nan 8.370 nan 0.000 0.509 21 I N 0.056 120.577 120.570 -0.082 0.000 2.252 21 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 21 I C 0.541 176.635 176.117 -0.039 0.000 1.102 21 I CA 0.916 62.181 61.300 -0.059 0.000 1.385 21 I CB 0.390 38.347 38.000 -0.072 0.000 1.064 21 I HN -0.215 nan 8.210 nan 0.000 0.414 22 V N 2.479 122.381 119.914 -0.021 0.000 2.320 22 V HA 0.273 4.393 4.120 -0.001 0.000 0.268 22 V C -2.381 173.726 176.094 0.021 0.000 1.021 22 V CA -1.486 60.816 62.300 0.004 0.000 0.813 22 V CB 0.648 32.485 31.823 0.023 0.000 1.054 22 V HN 0.022 nan 8.190 nan 0.000 0.444 23 P HA 0.170 nan 4.420 nan 0.000 0.264 23 P C 1.103 178.422 177.300 0.032 0.000 1.183 23 P CA 1.281 64.388 63.100 0.012 0.000 0.763 23 P CB 0.584 32.284 31.700 0.001 0.000 0.807 24 G N 2.089 110.919 108.800 0.051 0.000 2.168 24 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 24 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 24 G C 0.501 175.438 174.900 0.062 0.000 0.997 24 G CA -0.031 45.101 45.100 0.054 0.000 0.708 24 G HN 0.864 nan 8.290 nan 0.000 0.520 25 A N -0.045 122.840 122.820 0.107 0.000 2.565 25 A HA 0.477 4.796 4.320 -0.001 0.000 0.237 25 A C 1.031 178.636 177.584 0.035 0.000 1.053 25 A CA 0.642 52.745 52.037 0.111 0.000 0.755 25 A CB 0.173 19.311 19.000 0.231 0.000 0.980 25 A HN 0.639 nan 8.150 nan 0.000 0.506 26 R N 2.274 122.746 120.500 -0.047 0.000 2.594 26 R HA 0.263 4.602 4.340 -0.001 0.000 0.272 26 R C -2.541 173.508 176.300 -0.417 0.000 1.074 26 R CA -1.300 54.700 56.100 -0.167 0.000 1.105 26 R CB 0.017 30.257 30.300 -0.100 0.000 1.008 26 R HN 0.449 nan 8.270 nan 0.000 0.472 27 P HA 0.000 nan 4.420 nan 0.000 0.271 27 P C -0.990 176.124 177.300 -0.311 0.000 1.216 27 P CA 0.019 62.512 63.100 -1.011 0.000 0.771 27 P CB 0.504 31.893 31.700 -0.519 0.000 0.864 28 N N -0.466 118.204 118.700 -0.050 0.000 2.746 28 N HA -0.126 4.613 4.740 -0.001 0.000 0.250 28 N C -0.696 174.834 175.510 0.033 0.000 1.055 28 N CA 1.007 54.081 53.050 0.039 0.000 0.699 28 N CB -1.903 36.589 38.487 0.009 0.000 0.919 28 N HN 0.540 nan 8.380 nan 0.000 0.548 29 S N -1.203 114.543 115.700 0.077 0.000 2.542 29 S HA 0.544 5.014 4.470 -0.001 0.000 0.293 29 S C -0.911 173.787 174.600 0.162 0.000 1.089 29 S CA -0.979 57.269 58.200 0.079 0.000 0.961 29 S CB 3.407 66.628 63.200 0.035 0.000 1.062 29 S HN 0.123 nan 8.310 nan 0.000 0.483 30 D N 1.386 121.875 120.400 0.149 0.000 2.349 30 D HA 0.322 4.961 4.640 -0.001 0.000 0.232 30 D C -1.051 175.267 176.300 0.031 0.000 1.071 30 D CA -0.326 53.790 54.000 0.194 0.000 0.832 30 D CB 0.584 41.530 40.800 0.245 0.000 1.086 30 D HN 0.585 nan 8.370 nan 0.000 0.504 31 N N 2.330 120.983 118.700 -0.079 0.000 2.354 31 N HA 0.449 5.188 4.740 -0.001 0.000 0.287 31 N C -0.657 174.771 175.510 -0.137 0.000 1.016 31 N CA -0.620 52.383 53.050 -0.079 0.000 0.871 31 N CB 2.037 40.495 38.487 -0.048 0.000 1.299 31 N HN 0.397 nan 8.380 nan 0.000 0.482 32 A N 2.754 125.521 122.820 -0.089 0.000 2.401 32 A HA 0.585 4.904 4.320 -0.001 0.000 0.259 32 A C 0.425 177.958 177.584 -0.086 0.000 1.103 32 A CA -0.239 51.742 52.037 -0.092 0.000 0.789 32 A CB -0.076 18.892 19.000 -0.054 0.000 1.035 32 A HN 0.777 nan 8.150 nan 0.000 0.491 33 I N -1.940 118.572 120.570 -0.097 0.000 3.174 33 I HA 0.788 4.958 4.170 -0.001 0.000 0.313 33 I C -1.207 174.869 176.117 -0.068 0.000 1.155 33 I CA -1.025 60.227 61.300 -0.081 0.000 0.977 33 I CB 2.617 40.558 38.000 -0.098 0.000 1.248 33 I HN 0.462 nan 8.210 nan 0.000 0.453 34 D N 2.692 123.060 120.400 -0.054 0.000 2.364 34 D HA 0.492 5.131 4.640 -0.001 0.000 0.251 34 D C -1.690 174.586 176.300 -0.040 0.000 1.282 34 D CA -0.111 53.863 54.000 -0.043 0.000 0.927 34 D CB 1.118 41.900 40.800 -0.031 0.000 1.267 34 D HN 0.587 nan 8.370 nan 0.000 0.531 35 L N 2.271 123.466 121.223 -0.047 0.000 2.362 35 L HA 0.573 4.912 4.340 -0.001 0.000 0.271 35 L C -0.722 176.128 176.870 -0.032 0.000 1.002 35 L CA -1.069 53.746 54.840 -0.041 0.000 0.818 35 L CB 1.729 43.755 42.059 -0.055 0.000 1.298 35 L HN 0.085 nan 8.230 nan 0.000 0.420 36 K N 2.161 122.549 120.400 -0.020 0.000 2.201 36 K HA 0.620 4.939 4.320 -0.001 0.000 0.278 36 K C -1.178 175.420 176.600 -0.003 0.000 1.027 36 K CA -0.179 56.102 56.287 -0.010 0.000 0.909 36 K CB 1.557 34.054 32.500 -0.006 0.000 1.062 36 K HN 0.319 nan 8.250 nan 0.000 0.465 37 V N 4.628 124.548 119.914 0.010 0.000 3.078 37 V HA 0.422 4.541 4.120 -0.001 0.000 0.311 37 V C -0.755 175.370 176.094 0.051 0.000 1.138 37 V CA -1.113 61.207 62.300 0.032 0.000 1.007 37 V CB 2.102 33.943 31.823 0.030 0.000 1.045 37 V HN 0.637 nan 8.190 nan 0.000 0.432 38 L N 3.727 124.987 121.223 0.062 0.000 2.417 38 L HA 0.371 4.710 4.340 -0.001 0.000 0.268 38 L C 0.116 177.044 176.870 0.096 0.000 1.158 38 L CA -0.265 54.611 54.840 0.060 0.000 0.819 38 L CB 0.924 43.005 42.059 0.035 0.000 1.112 38 L HN 0.828 nan 8.230 nan 0.000 0.458 39 D N 2.182 122.632 120.400 0.083 0.000 2.539 39 D HA 0.080 4.719 4.640 -0.001 0.000 0.280 39 D C 1.001 177.337 176.300 0.060 0.000 1.208 39 D CA -0.603 53.454 54.000 0.095 0.000 1.088 39 D CB 0.413 41.263 40.800 0.083 0.000 1.149 39 D HN 0.388 nan 8.370 nan 0.000 0.596 40 R N -0.876 119.634 120.500 0.017 0.000 2.139 40 R HA -0.190 4.150 4.340 -0.001 0.000 0.243 40 R C 1.090 177.279 176.300 -0.185 0.000 1.145 40 R CA 1.322 57.379 56.100 -0.072 0.000 0.976 40 R CB -0.297 29.903 30.300 -0.167 0.000 0.866 40 R HN 0.499 nan 8.270 nan 0.000 0.449 41 H N -1.533 117.556 119.070 0.032 0.000 2.529 41 H HA 0.185 4.740 4.556 -0.001 0.000 0.277 41 H C 0.957 176.224 175.328 -0.100 0.000 1.004 41 H CA 0.720 56.700 56.048 -0.112 0.000 1.167 41 H CB 1.007 30.698 29.762 -0.118 0.000 1.445 41 H HN 0.566 nan 8.280 nan 0.000 0.554 42 G N 1.378 110.201 108.800 0.038 0.000 2.143 42 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.249 42 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.249 42 G C -0.079 174.838 174.900 0.027 0.000 0.981 42 G CA -0.235 44.876 45.100 0.017 0.000 0.665 42 G HN 0.276 nan 8.290 nan 0.000 0.528 43 N N 1.524 120.256 118.700 0.054 0.000 2.456 43 N HA 0.474 5.213 4.740 -0.001 0.000 0.288 43 N C -2.425 173.109 175.510 0.040 0.000 1.059 43 N CA -1.523 51.553 53.050 0.043 0.000 0.946 43 N CB 1.858 40.382 38.487 0.060 0.000 1.150 43 N HN 0.136 nan 8.380 nan 0.000 0.479 44 P HA 0.048 nan 4.420 nan 0.000 0.267 44 P C -0.477 176.837 177.300 0.024 0.000 1.209 44 P CA 0.082 63.195 63.100 0.022 0.000 0.763 44 P CB 1.064 32.771 31.700 0.012 0.000 0.816 45 V N 4.659 124.588 119.914 0.026 0.000 3.130 45 V HA 0.388 4.507 4.120 -0.001 0.000 0.310 45 V C -0.748 175.351 176.094 0.009 0.000 1.158 45 V CA -1.234 61.080 62.300 0.022 0.000 1.029 45 V CB 2.709 34.555 31.823 0.038 0.000 1.057 45 V HN 0.357 nan 8.190 nan 0.000 0.436 46 L N 3.976 125.199 121.223 -0.000 0.000 2.275 46 L HA 0.842 5.181 4.340 -0.001 0.000 0.288 46 L C 0.102 176.955 176.870 -0.028 0.000 1.046 46 L CA 0.272 55.104 54.840 -0.014 0.000 0.805 46 L CB 1.013 43.065 42.059 -0.012 0.000 1.193 46 L HN 0.779 nan 8.230 nan 0.000 0.426 47 A N 3.589 126.378 122.820 -0.053 0.000 2.271 47 A HA 0.532 4.851 4.320 -0.001 0.000 0.317 47 A C 0.051 177.578 177.584 -0.095 0.000 1.245 47 A CA -0.264 51.716 52.037 -0.095 0.000 0.857 47 A CB 0.373 19.286 19.000 -0.145 0.000 1.175 47 A HN 0.804 nan 8.150 nan 0.000 0.512 48 D N 1.720 122.062 120.400 -0.096 0.000 2.433 48 D HA 0.102 4.742 4.640 -0.001 0.000 0.211 48 D C 0.330 176.536 176.300 -0.156 0.000 1.114 48 D CA 0.223 54.165 54.000 -0.095 0.000 0.837 48 D CB 0.408 41.178 40.800 -0.050 0.000 0.984 48 D HN 0.453 nan 8.370 nan 0.000 0.505 49 R N 0.264 120.610 120.500 -0.257 0.000 2.604 49 R HA 0.408 4.747 4.340 -0.001 0.000 0.281 49 R C -1.613 174.327 176.300 -0.600 0.000 1.020 49 R CA -0.815 54.996 56.100 -0.482 0.000 0.899 49 R CB 2.543 32.441 30.300 -0.671 0.000 1.205 49 R HN 0.027 nan 8.270 nan 0.000 0.450 50 L N 4.518 125.418 121.223 -0.538 0.000 2.319 50 L HA 0.532 4.871 4.340 -0.001 0.000 0.281 50 L C -1.644 175.016 176.870 -0.351 0.000 1.005 50 L CA -0.284 54.357 54.840 -0.333 0.000 0.828 50 L CB 0.808 42.795 42.059 -0.119 0.000 1.227 50 L HN 0.546 nan 8.230 nan 0.000 0.415 51 F N 4.255 124.238 119.950 0.055 0.000 2.436 51 F HA 0.357 4.884 4.527 -0.000 0.000 0.340 51 F C 0.491 176.325 175.800 0.058 0.000 1.113 51 F CA -0.624 57.410 58.000 0.056 0.000 1.022 51 F CB 0.922 39.934 39.000 0.020 0.000 1.128 51 F HN 0.435 nan 8.300 nan 0.000 0.466 52 H N 2.287 121.423 119.070 0.110 0.000 2.661 52 H HA 0.305 4.860 4.556 -0.002 0.000 0.290 52 H C -0.254 175.019 175.328 -0.092 0.000 1.082 52 H CA -0.646 55.302 56.048 -0.166 0.000 1.234 52 H CB 1.175 30.858 29.762 -0.132 0.000 1.387 52 H HN 0.585 nan 8.280 nan 0.000 0.476 53 S N 3.427 119.121 115.700 -0.009 0.000 2.743 53 S HA 0.294 4.763 4.470 -0.001 0.000 0.230 53 S C 1.121 175.849 174.600 0.213 0.000 0.950 53 S CA 0.073 58.350 58.200 0.128 0.000 0.976 53 S CB -0.183 63.058 63.200 0.067 0.000 0.779 53 S HN 1.075 nan 8.310 nan 0.000 0.487 54 G N 1.786 110.737 108.800 0.251 0.000 2.681 54 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.220 54 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.220 54 G C -1.021 173.803 174.900 -0.127 0.000 1.353 54 G CA -0.845 44.306 45.100 0.084 0.000 0.872 54 G HN 0.399 nan 8.290 nan 0.000 0.557 55 E N 0.612 120.620 120.200 -0.321 0.000 2.191 55 E HA 0.631 4.981 4.350 -0.001 0.000 0.278 55 E C -0.429 175.759 176.600 -0.687 0.000 0.972 55 E CA -0.662 55.537 56.400 -0.335 0.000 0.804 55 E CB 1.277 30.870 29.700 -0.178 0.000 1.110 55 E HN 0.509 nan 8.360 nan 0.000 0.394 56 H N 0.870 119.913 119.070 -0.045 0.000 3.008 56 H HA 0.304 4.859 4.556 -0.001 0.000 0.354 56 H C -2.524 172.767 175.328 -0.061 0.000 1.252 56 H CA -2.141 53.885 56.048 -0.037 0.000 1.117 56 H CB 1.543 31.289 29.762 -0.025 0.000 1.857 56 H HN 0.281 nan 8.280 nan 0.000 0.547 57 P HA 0.078 nan 4.420 nan 0.000 0.268 57 P C -0.570 176.633 177.300 -0.162 0.000 1.205 57 P CA 0.074 63.122 63.100 -0.086 0.000 0.771 57 P CB 0.851 32.545 31.700 -0.010 0.000 0.858 58 V N 3.852 123.512 119.914 -0.424 0.000 3.007 58 V HA 0.527 4.646 4.120 -0.001 0.000 0.311 58 V C -1.399 174.217 176.094 -0.796 0.000 1.120 58 V CA -0.525 61.556 62.300 -0.366 0.000 0.980 58 V CB 1.843 33.577 31.823 -0.148 0.000 1.033 58 V HN 0.357 nan 8.190 nan 0.000 0.429 59 Y N 1.922 122.220 120.300 -0.003 0.000 2.442 59 Y HA 0.779 5.328 4.550 -0.002 0.000 0.344 59 Y C 0.261 176.147 175.900 -0.023 0.000 0.976 59 Y CA -0.810 57.285 58.100 -0.008 0.000 1.040 59 Y CB 2.019 40.477 38.460 -0.004 0.000 1.228 59 Y HN 0.696 nan 8.280 nan 0.000 0.451 60 A N 2.556 125.432 122.820 0.094 0.000 2.252 60 A HA 0.662 4.982 4.320 -0.001 0.000 0.309 60 A C -0.915 176.691 177.584 0.037 0.000 1.285 60 A CA -0.605 51.454 52.037 0.036 0.000 0.900 60 A CB 0.033 19.045 19.000 0.020 0.000 1.157 60 A HN 0.557 nan 8.150 nan 0.000 0.536 61 V N 4.283 124.184 119.914 -0.021 0.000 2.383 61 V HA 0.409 4.529 4.120 -0.001 0.000 0.275 61 V C 0.221 176.325 176.094 0.016 0.000 1.036 61 V CA -0.288 62.001 62.300 -0.018 0.000 0.889 61 V CB 0.871 32.634 31.823 -0.099 0.000 0.985 61 V HN 0.955 nan 8.190 nan 0.000 0.459 62 R N 2.387 122.934 120.500 0.079 0.000 2.637 62 R HA 0.675 5.015 4.340 -0.001 0.000 0.291 62 R C -0.242 176.149 176.300 0.151 0.000 0.963 62 R CA -0.421 55.753 56.100 0.123 0.000 0.901 62 R CB 1.936 32.284 30.300 0.080 0.000 1.160 62 R HN 0.636 nan 8.270 nan 0.000 0.457 63 T N 0.753 115.421 114.554 0.191 0.000 2.929 63 T HA 0.120 4.469 4.350 -0.001 0.000 0.284 63 T C 1.289 176.045 174.700 0.094 0.000 1.014 63 T CA -0.566 61.627 62.100 0.155 0.000 1.051 63 T CB 1.633 70.620 68.868 0.197 0.000 1.028 63 T HN 0.311 nan 8.240 nan 0.000 0.485 64 V N 2.704 122.658 119.914 0.067 0.000 2.568 64 V HA -0.118 4.001 4.120 -0.001 0.000 0.253 64 V C 1.847 177.975 176.094 0.056 0.000 1.072 64 V CA 1.896 64.227 62.300 0.051 0.000 1.084 64 V CB -0.419 31.428 31.823 0.039 0.000 0.676 64 V HN 0.790 nan 8.190 nan 0.000 0.469 65 E N -0.530 119.711 120.200 0.070 0.000 2.442 65 E HA 0.240 4.590 4.350 -0.001 0.000 0.195 65 E C 1.658 178.271 176.600 0.021 0.000 1.030 65 E CA 0.744 57.167 56.400 0.038 0.000 0.869 65 E CB 0.281 29.998 29.700 0.028 0.000 0.857 65 E HN 0.554 nan 8.360 nan 0.000 0.505 66 G N 0.092 108.923 108.800 0.052 0.000 2.179 66 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.220 66 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.220 66 G C 0.148 175.106 174.900 0.097 0.000 0.990 66 G CA -0.144 44.991 45.100 0.058 0.000 0.646 66 G HN 0.160 nan 8.290 nan 0.000 0.517 67 L N 0.556 121.857 121.223 0.130 0.000 2.483 67 L HA 0.578 4.918 4.340 -0.001 0.000 0.275 67 L C 0.973 178.058 176.870 0.358 0.000 1.220 67 L CA -0.018 54.968 54.840 0.244 0.000 0.833 67 L CB 0.724 42.904 42.059 0.200 0.000 1.102 67 L HN 0.379 nan 8.230 nan 0.000 0.490 68 R N 1.559 122.295 120.500 0.394 0.000 2.643 68 R HA 0.736 5.075 4.340 -0.001 0.000 0.269 68 R C -2.262 174.047 176.300 0.016 0.000 1.037 68 R CA -0.548 55.664 56.100 0.187 0.000 0.894 68 R CB 2.385 32.747 30.300 0.104 0.000 1.238 68 R HN 0.420 nan 8.270 nan 0.000 0.459 69 V N 2.152 121.892 119.914 -0.290 0.000 2.888 69 V HA 0.590 4.709 4.120 -0.001 0.000 0.309 69 V C -1.399 174.576 176.094 -0.198 0.000 1.114 69 V CA -0.259 61.850 62.300 -0.317 0.000 0.940 69 V CB 2.721 34.167 31.823 -0.628 0.000 1.021 69 V HN 0.914 nan 8.190 nan 0.000 0.426 70 T N 4.891 119.382 114.554 -0.105 0.000 2.786 70 T HA 0.861 5.210 4.350 -0.001 0.000 0.283 70 T C 0.013 174.682 174.700 -0.052 0.000 0.992 70 T CA 0.069 62.137 62.100 -0.054 0.000 0.954 70 T CB 1.280 70.127 68.868 -0.035 0.000 0.934 70 T HN 1.239 nan 8.240 nan 0.000 0.440 71 G N 1.472 110.268 108.800 -0.006 0.000 2.721 71 G HA2 0.687 4.646 3.960 -0.001 0.000 0.296 71 G HA3 0.687 4.646 3.960 -0.001 0.000 0.296 71 G C -0.302 174.663 174.900 0.107 0.000 1.383 71 G CA -0.730 44.354 45.100 -0.027 0.000 0.788 71 G HN 0.777 nan 8.290 nan 0.000 0.500 72 T N -1.815 112.801 114.554 0.104 0.000 2.828 72 T HA 0.491 4.840 4.350 -0.001 0.000 0.290 72 T C 1.873 176.722 174.700 0.249 0.000 1.019 72 T CA 0.750 62.967 62.100 0.195 0.000 1.031 72 T CB 1.344 70.266 68.868 0.089 0.000 1.001 72 T HN 1.435 nan 8.240 nan 0.000 0.531 73 A N 1.711 124.689 122.820 0.264 0.000 1.917 73 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 73 A C 1.964 179.541 177.584 -0.012 0.000 1.182 73 A CA 1.918 53.958 52.037 0.004 0.000 0.633 73 A CB -1.408 17.566 19.000 -0.043 0.000 0.819 73 A HN 1.037 nan 8.150 nan 0.000 0.448 74 N N -1.775 116.937 118.700 0.020 0.000 2.313 74 N HA 0.058 4.797 4.740 -0.001 0.000 0.207 74 N C 0.204 175.728 175.510 0.024 0.000 1.141 74 N CA -0.202 52.842 53.050 -0.010 0.000 0.830 74 N CB -0.152 38.314 38.487 -0.035 0.000 1.008 74 N HN 0.559 nan 8.380 nan 0.000 0.481 75 H N 1.787 120.844 119.070 -0.022 0.000 2.690 75 H HA 0.337 4.892 4.556 -0.002 0.000 0.314 75 H C -2.637 172.685 175.328 -0.011 0.000 1.069 75 H CA -2.120 53.921 56.048 -0.013 0.000 1.436 75 H CB 1.037 30.808 29.762 0.015 0.000 1.462 75 H HN 0.101 nan 8.280 nan 0.000 0.511 76 P HA 0.211 nan 4.420 nan 0.000 0.292 76 P C -0.805 176.351 177.300 -0.240 0.000 1.287 76 P CA -0.295 62.600 63.100 -0.340 0.000 0.800 76 P CB 1.035 32.470 31.700 -0.441 0.000 0.945 77 L N 3.141 124.431 121.223 0.111 0.000 2.362 77 L HA 0.460 4.799 4.340 -0.001 0.000 0.271 77 L C -0.183 176.886 176.870 0.331 0.000 1.002 77 L CA -1.279 53.709 54.840 0.246 0.000 0.818 77 L CB 2.028 44.194 42.059 0.178 0.000 1.298 77 L HN 0.201 nan 8.230 nan 0.000 0.420 78 L N 2.371 123.712 121.223 0.197 0.000 2.360 78 L HA 0.333 4.672 4.340 -0.001 0.000 0.276 78 L C -0.579 176.234 176.870 -0.097 0.000 1.121 78 L CA 0.520 55.233 54.840 -0.212 0.000 0.845 78 L CB 0.661 42.382 42.059 -0.563 0.000 1.143 78 L HN 0.616 nan 8.230 nan 0.000 0.452 79 C N 4.186 123.425 119.300 -0.103 0.000 2.667 79 C HA 0.530 4.989 4.460 -0.001 0.000 0.323 79 C C -0.319 174.631 174.990 -0.067 0.000 1.214 79 C CA -1.105 57.898 59.018 -0.025 0.000 1.721 79 C CB 1.632 29.384 27.740 0.019 0.000 2.275 79 C HN 0.740 nan 8.230 nan 0.000 0.491 80 L N 2.839 124.063 121.223 0.002 0.000 2.259 80 L HA 0.648 4.987 4.340 -0.001 0.000 0.288 80 L C -0.544 176.288 176.870 -0.063 0.000 1.051 80 L CA 0.446 55.235 54.840 -0.085 0.000 0.824 80 L CB 0.363 42.314 42.059 -0.180 0.000 1.206 80 L HN 0.515 nan 8.230 nan 0.000 0.429 81 V N 4.106 123.959 119.914 -0.101 0.000 2.581 81 V HA 0.344 4.464 4.120 -0.001 0.000 0.303 81 V C -0.272 175.757 176.094 -0.108 0.000 1.041 81 V CA -0.822 61.434 62.300 -0.073 0.000 0.907 81 V CB 1.797 33.583 31.823 -0.062 0.000 0.994 81 V HN 0.634 nan 8.190 nan 0.000 0.442 82 D N 3.276 123.629 120.400 -0.078 0.000 2.365 82 D HA 0.206 4.845 4.640 -0.001 0.000 0.237 82 D C -0.727 175.529 176.300 -0.074 0.000 1.190 82 D CA 0.035 53.981 54.000 -0.091 0.000 0.867 82 D CB 1.468 42.236 40.800 -0.054 0.000 1.050 82 D HN 0.255 nan 8.370 nan 0.000 0.491 83 V N 3.845 123.700 119.914 -0.099 0.000 2.277 83 V HA 0.361 4.480 4.120 -0.001 0.000 0.269 83 V C 0.859 176.921 176.094 -0.052 0.000 1.036 83 V CA -0.323 61.935 62.300 -0.070 0.000 0.821 83 V CB 0.371 32.146 31.823 -0.080 0.000 1.052 83 V HN 0.786 nan 8.190 nan 0.000 0.462 84 A N 4.125 126.935 122.820 -0.017 0.000 2.791 84 A HA -0.005 4.314 4.320 -0.001 0.000 0.292 84 A C 1.739 179.355 177.584 0.055 0.000 1.487 84 A CA 1.291 53.341 52.037 0.021 0.000 0.760 84 A CB -1.530 17.488 19.000 0.031 0.000 1.031 84 A HN 2.387 nan 8.150 nan 0.000 0.503 85 G N -3.436 105.382 108.800 0.029 0.000 2.217 85 G HA2 0.094 4.053 3.960 -0.001 0.000 0.246 85 G HA3 0.094 4.053 3.960 -0.001 0.000 0.246 85 G C 1.059 175.933 174.900 -0.044 0.000 0.990 85 G CA 0.891 46.040 45.100 0.082 0.000 0.627 85 G HN 2.410 nan 8.290 nan 0.000 0.522 86 V N 1.221 121.010 119.914 -0.209 0.000 2.370 86 V HA 0.763 4.883 4.120 -0.001 0.000 0.283 86 V C -2.432 173.380 176.094 -0.469 0.000 1.023 86 V CA -2.386 59.583 62.300 -0.552 0.000 0.857 86 V CB 1.722 33.173 31.823 -0.621 0.000 0.985 86 V HN 0.036 nan 8.190 nan 0.000 0.443 87 P HA 0.305 nan 4.420 nan 0.000 0.270 87 P C -0.684 176.389 177.300 -0.379 0.000 1.242 87 P CA 0.398 63.254 63.100 -0.406 0.000 0.768 87 P CB 0.445 31.890 31.700 -0.426 0.000 0.820 88 T N 4.425 118.814 114.554 -0.275 0.000 2.829 88 T HA 0.417 4.766 4.350 -0.001 0.000 0.280 88 T C 0.035 174.614 174.700 -0.201 0.000 0.999 88 T CA -0.620 61.346 62.100 -0.224 0.000 0.983 88 T CB 0.719 69.480 68.868 -0.178 0.000 0.968 88 T HN 0.138 nan 8.240 nan 0.000 0.446 89 L N 4.288 125.390 121.223 -0.203 0.000 2.315 89 L HA 0.505 4.844 4.340 -0.001 0.000 0.283 89 L C -0.564 176.140 176.870 -0.277 0.000 1.089 89 L CA -0.279 54.414 54.840 -0.246 0.000 0.833 89 L CB -0.007 41.892 42.059 -0.265 0.000 1.170 89 L HN 0.370 nan 8.230 nan 0.000 0.442 90 L N 2.092 123.151 121.223 -0.274 0.000 2.409 90 L HA 0.433 4.772 4.340 -0.001 0.000 0.262 90 L C -1.006 175.736 176.870 -0.214 0.000 0.992 90 L CA -0.641 54.054 54.840 -0.241 0.000 0.817 90 L CB 2.094 44.092 42.059 -0.101 0.000 1.350 90 L HN 0.466 nan 8.230 nan 0.000 0.411 91 W N 2.304 123.581 121.300 -0.038 0.000 2.253 91 W HA 0.382 5.042 4.660 -0.000 0.000 0.322 91 W C 0.093 176.572 176.519 -0.066 0.000 1.342 91 W CA -0.270 57.042 57.345 -0.055 0.000 1.218 91 W CB 0.624 30.034 29.460 -0.085 0.000 1.205 91 W HN 0.155 nan 8.180 nan 0.000 0.551 92 K N 3.545 124.060 120.400 0.191 0.000 2.371 92 K HA 0.492 4.811 4.320 -0.001 0.000 0.251 92 K C -0.559 176.071 176.600 0.050 0.000 0.934 92 K CA -1.002 55.334 56.287 0.081 0.000 0.798 92 K CB 1.906 34.433 32.500 0.046 0.000 1.204 92 K HN 0.282 nan 8.250 nan 0.000 0.427 93 L N 3.510 124.733 121.223 -0.000 0.000 2.418 93 L HA 0.233 4.572 4.340 -0.001 0.000 0.265 93 L C 1.860 178.715 176.870 -0.026 0.000 1.143 93 L CA -0.304 54.517 54.840 -0.032 0.000 0.809 93 L CB 0.385 42.413 42.059 -0.051 0.000 1.124 93 L HN 0.673 nan 8.230 nan 0.000 0.456 94 I N 0.650 121.211 120.570 -0.015 0.000 2.248 94 I HA -0.304 3.866 4.170 -0.001 0.000 0.248 94 I C 1.920 177.971 176.117 -0.110 0.000 1.107 94 I CA 1.184 62.471 61.300 -0.022 0.000 1.373 94 I CB -0.203 37.823 38.000 0.043 0.000 1.055 94 I HN 0.829 nan 8.210 nan 0.000 0.418 95 D N 0.915 121.226 120.400 -0.149 0.000 2.149 95 D HA -0.212 4.427 4.640 -0.001 0.000 0.194 95 D C 1.880 178.098 176.300 -0.136 0.000 1.001 95 D CA 1.354 55.232 54.000 -0.203 0.000 0.849 95 D CB 0.041 40.758 40.800 -0.139 0.000 0.939 95 D HN 0.290 nan 8.370 nan 0.000 0.449 96 E N -0.539 119.612 120.200 -0.082 0.000 2.474 96 E HA 0.138 4.487 4.350 -0.001 0.000 0.195 96 E C 0.477 177.054 176.600 -0.039 0.000 1.039 96 E CA -0.248 56.119 56.400 -0.055 0.000 0.881 96 E CB 0.653 30.331 29.700 -0.037 0.000 0.970 96 E HN 0.406 nan 8.360 nan 0.000 0.486 97 I N 1.918 122.466 120.570 -0.037 0.000 2.529 97 I HA 0.029 4.199 4.170 -0.001 0.000 0.284 97 I C 0.410 176.513 176.117 -0.025 0.000 1.082 97 I CA 0.312 61.602 61.300 -0.018 0.000 1.406 97 I CB 0.541 38.544 38.000 0.005 0.000 1.405 97 I HN -0.306 nan 8.210 nan 0.000 0.548 98 K N 6.359 126.744 120.400 -0.024 0.000 2.400 98 K HA 0.539 4.858 4.320 -0.001 0.000 0.246 98 K C -2.644 173.935 176.600 -0.035 0.000 0.995 98 K CA -1.875 54.396 56.287 -0.027 0.000 0.840 98 K CB 1.148 33.631 32.500 -0.029 0.000 1.293 98 K HN 0.174 nan 8.250 nan 0.000 0.445 99 P HA -0.024 nan 4.420 nan 0.000 0.266 99 P C 0.504 177.756 177.300 -0.080 0.000 1.195 99 P CA 0.981 64.053 63.100 -0.046 0.000 0.768 99 P CB 0.538 32.220 31.700 -0.029 0.000 0.838 100 G N 1.505 110.221 108.800 -0.140 0.000 2.258 100 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.233 100 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.233 100 G C 0.182 174.895 174.900 -0.313 0.000 1.006 100 G CA -0.202 44.775 45.100 -0.205 0.000 0.620 100 G HN 0.506 nan 8.290 nan 0.000 0.511 101 D N -0.196 120.081 120.400 -0.204 0.000 2.361 101 D HA 0.493 5.132 4.640 -0.001 0.000 0.239 101 D C -0.240 175.881 176.300 -0.297 0.000 1.200 101 D CA 0.438 54.347 54.000 -0.151 0.000 0.915 101 D CB 0.225 40.996 40.800 -0.048 0.000 1.170 101 D HN 0.209 nan 8.370 nan 0.000 0.444 102 Y N -0.107 120.190 120.300 -0.004 0.000 2.345 102 Y HA 0.489 5.038 4.550 -0.001 0.000 0.331 102 Y C 0.318 176.231 175.900 0.021 0.000 0.959 102 Y CA -0.930 57.172 58.100 0.003 0.000 1.204 102 Y CB 1.431 39.876 38.460 -0.024 0.000 1.135 102 Y HN 0.297 nan 8.280 nan 0.000 0.477 103 A N 3.171 126.081 122.820 0.150 0.000 2.327 103 A HA 0.642 4.961 4.320 -0.001 0.000 0.283 103 A C -0.646 176.946 177.584 0.013 0.000 1.127 103 A CA -0.605 51.508 52.037 0.127 0.000 0.810 103 A CB 0.394 19.541 19.000 0.245 0.000 1.066 103 A HN 0.528 nan 8.150 nan 0.000 0.492 104 V N 4.090 123.960 119.914 -0.073 0.000 2.488 104 V HA 0.197 4.317 4.120 -0.001 0.000 0.277 104 V C -0.025 175.934 176.094 -0.225 0.000 1.046 104 V CA -0.179 61.950 62.300 -0.286 0.000 0.986 104 V CB 0.626 32.174 31.823 -0.458 0.000 0.989 104 V HN 0.607 nan 8.190 nan 0.000 0.475 105 I N 4.454 124.896 120.570 -0.213 0.000 2.412 105 I HA 0.374 4.543 4.170 -0.001 0.000 0.296 105 I C -0.053 176.127 176.117 0.105 0.000 0.987 105 I CA -0.760 60.505 61.300 -0.058 0.000 1.180 105 I CB 1.714 39.753 38.000 0.065 0.000 1.340 105 I HN 0.620 nan 8.210 nan 0.000 0.455 106 Q N 5.915 125.786 119.800 0.119 0.000 2.390 106 Q HA 0.301 4.641 4.340 -0.001 0.000 0.249 106 Q C 0.611 176.671 176.000 0.100 0.000 0.996 106 Q CA -0.025 55.860 55.803 0.137 0.000 0.899 106 Q CB 0.799 29.582 28.738 0.076 0.000 1.216 106 Q HN 0.420 nan 8.270 nan 0.000 0.465 107 R N 1.875 122.462 120.500 0.145 0.000 2.193 107 R HA -0.058 4.281 4.340 -0.001 0.000 0.229 107 R C 1.054 177.430 176.300 0.127 0.000 1.110 107 R CA 1.289 57.513 56.100 0.206 0.000 0.988 107 R CB 0.192 30.573 30.300 0.135 0.000 0.871 107 R HN 0.549 nan 8.270 nan 0.000 0.458 108 S N 0.799 116.509 115.700 0.016 0.000 2.474 108 S HA -0.046 4.423 4.470 -0.001 0.000 0.235 108 S C 1.778 176.311 174.600 -0.110 0.000 0.997 108 S CA 0.834 59.019 58.200 -0.024 0.000 0.949 108 S CB 0.147 63.332 63.200 -0.025 0.000 0.766 108 S HN 0.414 nan 8.310 nan 0.000 0.517 109 A N 0.364 123.020 122.820 -0.273 0.000 2.239 109 A HA 0.239 4.558 4.320 -0.001 0.000 0.209 109 A C 0.149 177.261 177.584 -0.786 0.000 1.171 109 A CA 0.584 52.297 52.037 -0.540 0.000 0.768 109 A CB -0.306 18.248 19.000 -0.744 0.000 0.790 109 A HN 0.354 nan 8.150 nan 0.000 0.478 110 F N -1.763 118.183 119.950 -0.006 0.000 2.532 110 F HA 0.678 5.205 4.527 -0.001 0.000 0.321 110 F C 0.455 176.247 175.800 -0.014 0.000 1.089 110 F CA -0.704 57.288 58.000 -0.014 0.000 0.926 110 F CB 1.902 40.882 39.000 -0.034 0.000 1.168 110 F HN -0.091 nan 8.300 nan 0.000 0.459 131 V N 3.332 123.323 119.914 0.128 0.000 2.405 131 V HA 0.603 4.723 4.120 -0.001 0.000 0.264 131 V C 1.080 177.197 176.094 0.038 0.000 1.048 131 V CA 0.359 62.710 62.300 0.085 0.000 0.966 131 V CB -0.378 31.482 31.823 0.061 0.000 1.015 131 V HN 1.193 nan 8.190 nan 0.000 0.477 132 G N 3.777 112.607 108.800 0.050 0.000 2.819 132 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.682 132 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.682 132 G C -0.512 174.346 174.900 -0.071 0.000 1.481 132 G CA -0.612 44.493 45.100 0.009 0.000 0.904 132 G HN 0.987 nan 8.290 nan 0.000 0.563 133 V N 3.102 122.945 119.914 -0.117 0.000 2.421 133 V HA 0.267 4.386 4.120 -0.001 0.000 0.271 133 V C -1.291 174.549 176.094 -0.424 0.000 1.031 133 V CA -0.411 61.660 62.300 -0.381 0.000 1.032 133 V CB 0.862 32.514 31.823 -0.285 0.000 1.009 133 V HN 0.619 nan 8.190 nan 0.000 0.477 134 P HA 0.217 nan 4.420 nan 0.000 0.263 134 P C 0.982 178.058 177.300 -0.373 0.000 1.195 134 P CA 1.235 64.014 63.100 -0.535 0.000 0.762 134 P CB 0.617 31.724 31.700 -0.989 0.000 0.799 135 G N 2.568 111.245 108.800 -0.204 0.000 2.162 135 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 135 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 135 G C 0.635 175.507 174.900 -0.046 0.000 0.976 135 G CA 0.261 45.295 45.100 -0.111 0.000 0.655 135 G HN 0.548 nan 8.290 nan 0.000 0.533 136 L N 0.336 121.524 121.223 -0.059 0.000 2.131 136 L HA 0.283 4.622 4.340 -0.001 0.000 0.206 136 L C 2.786 179.737 176.870 0.136 0.000 1.087 136 L CA 2.319 57.192 54.840 0.055 0.000 0.767 136 L CB -0.449 41.606 42.059 -0.006 0.000 0.917 136 L HN 0.178 nan 8.230 nan 0.000 0.441 137 V N 0.259 120.207 119.914 0.057 0.000 2.233 137 V HA -0.315 3.804 4.120 -0.001 0.000 0.247 137 V C 2.729 178.861 176.094 0.064 0.000 1.050 137 V CA 2.246 64.575 62.300 0.048 0.000 1.010 137 V CB -0.549 31.285 31.823 0.019 0.000 0.637 137 V HN 0.469 nan 8.190 nan 0.000 0.444 138 R N -0.931 119.612 120.500 0.073 0.000 2.105 138 R HA -0.196 4.143 4.340 -0.001 0.000 0.239 138 R C 2.224 178.613 176.300 0.148 0.000 1.135 138 R CA 1.940 58.092 56.100 0.086 0.000 0.967 138 R CB -0.600 29.746 30.300 0.078 0.000 0.861 138 R HN 0.565 nan 8.270 nan 0.000 0.442 139 F N 1.600 121.574 119.950 0.039 0.000 2.134 139 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 139 F C 1.814 177.690 175.800 0.126 0.000 1.097 139 F CA 1.294 59.332 58.000 0.063 0.000 1.264 139 F CB -0.291 38.665 39.000 -0.074 0.000 1.001 139 F HN -0.125 nan 8.300 nan 0.000 0.479 140 L N 0.514 121.636 121.223 -0.168 0.000 2.005 140 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 140 L C 2.708 179.559 176.870 -0.032 0.000 1.072 140 L CA 1.927 56.644 54.840 -0.206 0.000 0.744 140 L CB -0.943 41.099 42.059 -0.028 0.000 0.895 140 L HN 0.303 nan 8.230 nan 0.000 0.433 141 E N 0.415 120.626 120.200 0.019 0.000 2.150 141 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 141 E C 2.091 178.759 176.600 0.113 0.000 0.985 141 E CA 1.110 57.553 56.400 0.072 0.000 0.814 141 E CB -0.215 29.498 29.700 0.022 0.000 0.752 141 E HN 0.419 nan 8.360 nan 0.000 0.466 142 A N 1.158 123.999 122.820 0.034 0.000 1.854 142 A HA -0.096 4.223 4.320 -0.001 0.000 0.214 142 A C 1.548 178.992 177.584 -0.233 0.000 1.192 142 A CA 1.672 53.681 52.037 -0.048 0.000 0.611 142 A CB -0.567 18.444 19.000 0.017 0.000 0.832 142 A HN 0.303 nan 8.150 nan 0.000 0.442 143 H N -2.553 116.312 119.070 -0.340 0.000 2.279 143 H HA 0.258 4.814 4.556 -0.001 0.000 0.327 143 H C 1.555 176.435 175.328 -0.747 0.000 1.122 143 H CA 1.529 57.271 56.048 -0.510 0.000 1.618 143 H CB -0.540 28.838 29.762 -0.639 0.000 1.495 143 H HN 0.857 nan 8.280 nan 0.000 0.592 144 H N -0.851 118.022 119.070 -0.328 0.000 4.260 144 H HA -0.272 4.284 4.556 -0.001 0.000 0.078 144 H C 0.895 176.157 175.328 -0.110 0.000 0.535 144 H CA 1.742 57.659 56.048 -0.219 0.000 1.394 144 H CB -1.133 28.540 29.762 -0.150 0.000 1.441 144 H HN 0.154 nan 8.280 nan 0.000 0.867 145 R N 2.949 123.141 120.500 -0.514 0.000 4.680 145 R HA 0.276 4.615 4.340 -0.001 0.000 0.222 145 R C -0.962 175.248 176.300 -0.149 0.000 1.803 145 R CA 0.320 56.333 56.100 -0.145 0.000 1.560 145 R CB -1.135 29.149 30.300 -0.026 0.000 1.412 145 R HN 0.572 nan 8.270 nan 0.000 0.815 146 D N -0.555 119.790 120.400 -0.092 0.000 2.344 146 D HA 0.300 4.940 4.640 -0.001 0.000 0.239 146 D C -1.703 174.607 176.300 0.018 0.000 1.064 146 D CA -2.220 51.773 54.000 -0.011 0.000 0.829 146 D CB 1.942 42.777 40.800 0.058 0.000 1.129 146 D HN -0.061 nan 8.370 nan 0.000 0.506 147 P HA -0.148 nan 4.420 nan 0.000 0.218 147 P C 0.148 177.474 177.300 0.044 0.000 1.150 147 P CA 1.076 64.194 63.100 0.030 0.000 0.841 147 P CB 0.308 32.023 31.700 0.025 0.000 0.784 148 D N -2.597 117.839 120.400 0.060 0.000 2.349 148 D HA 0.189 4.828 4.640 -0.001 0.000 0.214 148 D C 1.716 178.084 176.300 0.113 0.000 1.063 148 D CA 0.110 54.153 54.000 0.071 0.000 0.847 148 D CB -0.373 40.463 40.800 0.061 0.000 0.933 148 D HN -0.030 nan 8.370 nan 0.000 0.513 149 A N 0.430 123.326 122.820 0.126 0.000 1.972 149 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 149 A C 2.103 179.783 177.584 0.160 0.000 1.169 149 A CA 1.104 53.254 52.037 0.187 0.000 0.635 149 A CB -0.178 18.822 19.000 -0.001 0.000 0.810 149 A HN -0.005 nan 8.150 nan 0.000 0.446 150 K N -0.208 120.250 120.400 0.096 0.000 2.116 150 K HA 0.070 4.389 4.320 -0.001 0.000 0.203 150 K C 2.134 178.779 176.600 0.075 0.000 1.052 150 K CA 1.101 57.435 56.287 0.079 0.000 0.952 150 K CB -0.308 32.224 32.500 0.053 0.000 0.729 150 K HN 0.367 nan 8.250 nan 0.000 0.446 151 A N 1.333 124.194 122.820 0.069 0.000 1.930 151 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 151 A C 2.198 179.820 177.584 0.062 0.000 1.175 151 A CA 0.994 53.064 52.037 0.055 0.000 0.627 151 A CB -0.390 18.638 19.000 0.046 0.000 0.815 151 A HN 0.254 nan 8.150 nan 0.000 0.443 152 I N -0.335 120.282 120.570 0.079 0.000 2.142 152 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 152 I C 3.019 179.179 176.117 0.070 0.000 1.078 152 I CA 1.094 62.426 61.300 0.053 0.000 1.343 152 I CB -0.379 37.651 38.000 0.051 0.000 1.046 152 I HN 0.361 nan 8.210 nan 0.000 0.405 153 A N 0.188 123.085 122.820 0.129 0.000 1.948 153 A HA -0.338 3.981 4.320 -0.001 0.000 0.220 153 A C 1.910 179.547 177.584 0.089 0.000 1.177 153 A CA 2.514 54.622 52.037 0.118 0.000 0.636 153 A CB -0.864 18.213 19.000 0.128 0.000 0.815 153 A HN 0.473 nan 8.150 nan 0.000 0.449 154 D N -0.879 119.567 120.400 0.076 0.000 2.087 154 D HA -0.199 4.441 4.640 -0.001 0.000 0.192 154 D C 2.003 178.353 176.300 0.083 0.000 0.993 154 D CA 1.714 55.750 54.000 0.061 0.000 0.828 154 D CB -0.125 40.698 40.800 0.038 0.000 0.968 154 D HN 0.499 nan 8.370 nan 0.000 0.448 155 E N 0.100 120.361 120.200 0.101 0.000 2.058 155 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 155 E C 2.113 178.896 176.600 0.305 0.000 0.997 155 E CA 1.215 57.723 56.400 0.180 0.000 0.801 155 E CB -0.480 29.321 29.700 0.168 0.000 0.746 155 E HN 0.404 nan 8.360 nan 0.000 0.450 156 L N -0.299 121.050 121.223 0.211 0.000 2.141 156 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 156 L C 2.297 179.366 176.870 0.332 0.000 1.094 156 L CA 1.498 56.486 54.840 0.245 0.000 0.763 156 L CB -0.421 41.651 42.059 0.022 0.000 0.908 156 L HN 0.181 nan 8.230 nan 0.000 0.437 157 T N -1.510 113.172 114.554 0.213 0.000 3.088 157 T HA -0.063 4.286 4.350 -0.001 0.000 0.259 157 T C 0.542 175.328 174.700 0.143 0.000 1.122 157 T CA -0.080 62.120 62.100 0.167 0.000 1.095 157 T CB -0.341 68.588 68.868 0.101 0.000 0.930 157 T HN 0.224 nan 8.240 nan 0.000 0.508 158 D N 1.047 121.524 120.400 0.129 0.000 2.658 158 D HA -0.020 4.620 4.640 -0.001 0.000 0.230 158 D C 1.455 177.749 176.300 -0.011 0.000 1.118 158 D CA 0.385 54.373 54.000 -0.021 0.000 0.848 158 D CB 0.791 41.468 40.800 -0.205 0.000 1.160 158 D HN 0.266 nan 8.370 nan 0.000 0.497 159 G N 4.299 113.084 108.800 -0.025 0.000 2.470 159 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.220 159 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.220 159 G C 1.434 176.329 174.900 -0.008 0.000 1.121 159 G CA 0.170 45.273 45.100 0.006 0.000 0.766 159 G HN 0.566 nan 8.290 nan 0.000 0.553 160 R N -1.024 119.416 120.500 -0.100 0.000 2.307 160 R HA 0.138 4.477 4.340 -0.001 0.000 0.199 160 R C -0.179 176.095 176.300 -0.045 0.000 1.000 160 R CA -0.099 55.939 56.100 -0.103 0.000 1.023 160 R CB 0.003 30.193 30.300 -0.184 0.000 0.908 160 R HN 0.234 nan 8.270 nan 0.000 0.473 161 F N -0.182 119.758 119.950 -0.017 0.000 2.397 161 F HA 0.298 4.824 4.527 -0.001 0.000 0.331 161 F C -0.043 175.644 175.800 -0.189 0.000 1.090 161 F CA -1.697 56.206 58.000 -0.161 0.000 1.065 161 F CB 0.749 39.593 39.000 -0.259 0.000 1.184 161 F HN -0.178 nan 8.300 nan 0.000 0.499 162 Y N 1.953 122.096 120.300 -0.262 0.000 2.504 162 Y HA 0.498 5.047 4.550 -0.001 0.000 0.344 162 Y C -1.994 173.567 175.900 -0.566 0.000 1.023 162 Y CA -1.678 56.252 58.100 -0.283 0.000 1.020 162 Y CB 1.224 39.625 38.460 -0.099 0.000 1.282 162 Y HN 0.466 nan 8.280 nan 0.000 0.454 163 Y N 4.440 124.245 120.300 -0.825 0.000 2.402 163 Y HA 0.718 5.267 4.550 -0.001 0.000 0.332 163 Y C 0.141 175.719 175.900 -0.535 0.000 0.960 163 Y CA -0.781 57.016 58.100 -0.505 0.000 1.228 163 Y CB 1.143 39.355 38.460 -0.413 0.000 1.120 163 Y HN 0.761 nan 8.280 nan 0.000 0.491 164 A N 4.072 126.815 122.820 -0.129 0.000 2.301 164 A HA 0.452 4.771 4.320 -0.001 0.000 0.298 164 A C -0.192 177.427 177.584 0.059 0.000 1.185 164 A CA -0.928 51.135 52.037 0.043 0.000 0.830 164 A CB 0.510 19.567 19.000 0.096 0.000 1.112 164 A HN 0.722 nan 8.150 nan 0.000 0.508 165 K N 2.747 123.138 120.400 -0.015 0.000 2.297 165 K HA 0.407 4.726 4.320 -0.001 0.000 0.286 165 K C -0.586 175.937 176.600 -0.128 0.000 1.053 165 K CA -0.384 55.733 56.287 -0.284 0.000 0.940 165 K CB 0.571 32.901 32.500 -0.283 0.000 1.019 165 K HN 0.481 nan 8.250 nan 0.000 0.475 166 V N 4.451 124.281 119.914 -0.141 0.000 2.585 166 V HA 0.008 4.128 4.120 -0.001 0.000 0.296 166 V C 1.056 177.128 176.094 -0.038 0.000 1.035 166 V CA 0.484 62.767 62.300 -0.028 0.000 1.084 166 V CB 0.863 32.681 31.823 -0.010 0.000 0.953 166 V HN 1.034 nan 8.190 nan 0.000 0.483 167 A N 4.141 126.966 122.820 0.008 0.000 1.973 167 A HA 0.432 4.751 4.320 -0.001 0.000 0.210 167 A C 0.865 178.455 177.584 0.011 0.000 1.200 167 A CA 0.820 52.861 52.037 0.006 0.000 0.707 167 A CB 0.208 19.222 19.000 0.024 0.000 0.862 167 A HN 1.075 nan 8.150 nan 0.000 0.461 168 S N -2.001 113.714 115.700 0.026 0.000 2.552 168 S HA 0.542 5.012 4.470 -0.001 0.000 0.272 168 S C -1.393 173.228 174.600 0.036 0.000 1.150 168 S CA -0.581 57.635 58.200 0.026 0.000 0.849 168 S CB 1.445 64.663 63.200 0.029 0.000 1.113 168 S HN 0.466 nan 8.310 nan 0.000 0.458 169 V N 2.462 122.397 119.914 0.035 0.000 2.349 169 V HA 0.700 4.819 4.120 -0.001 0.000 0.284 169 V C -0.030 176.113 176.094 0.081 0.000 1.014 169 V CA -0.158 62.173 62.300 0.052 0.000 0.826 169 V CB 1.054 32.891 31.823 0.023 0.000 1.009 169 V HN 1.152 nan 8.190 nan 0.000 0.431 170 T N 0.063 114.677 114.554 0.101 0.000 2.885 170 T HA 0.538 4.887 4.350 -0.001 0.000 0.285 170 T C -0.538 174.242 174.700 0.134 0.000 1.019 170 T CA -0.789 61.373 62.100 0.104 0.000 1.010 170 T CB 1.895 70.797 68.868 0.058 0.000 1.022 170 T HN 0.564 nan 8.240 nan 0.000 0.466 171 D N 0.846 121.320 120.400 0.125 0.000 2.458 171 D HA 0.386 5.025 4.640 -0.001 0.000 0.243 171 D C 0.692 176.944 176.300 -0.080 0.000 1.146 171 D CA -0.026 53.974 54.000 0.001 0.000 0.877 171 D CB 0.490 41.290 40.800 -0.000 0.000 1.176 171 D HN 0.769 nan 8.370 nan 0.000 0.461 172 A N 3.185 125.891 122.820 -0.191 0.000 2.538 172 A HA 0.642 4.961 4.320 -0.001 0.000 0.269 172 A C 0.985 178.486 177.584 -0.138 0.000 1.231 172 A CA 0.451 52.411 52.037 -0.127 0.000 0.948 172 A CB -0.454 18.487 19.000 -0.100 0.000 1.110 172 A HN 1.048 nan 8.150 nan 0.000 0.529 173 G N -1.238 107.458 108.800 -0.175 0.000 2.627 173 G HA2 0.023 3.982 3.960 -0.001 0.000 0.214 173 G HA3 0.023 3.982 3.960 -0.001 0.000 0.214 173 G C -0.578 174.235 174.900 -0.145 0.000 1.331 173 G CA -0.385 44.637 45.100 -0.130 0.000 0.891 173 G HN 0.914 nan 8.290 nan 0.000 0.539 174 V N 1.697 121.554 119.914 -0.095 0.000 2.398 174 V HA 0.720 4.840 4.120 -0.001 0.000 0.286 174 V C 0.380 176.434 176.094 -0.067 0.000 1.026 174 V CA -0.150 62.100 62.300 -0.083 0.000 0.868 174 V CB 1.256 33.037 31.823 -0.070 0.000 0.982 174 V HN 0.824 nan 8.190 nan 0.000 0.443 175 Q N 5.057 124.819 119.800 -0.063 0.000 2.462 175 Q HA 0.438 4.778 4.340 -0.001 0.000 0.285 175 Q C -2.858 173.110 176.000 -0.053 0.000 1.035 175 Q CA -1.991 53.787 55.803 -0.042 0.000 0.799 175 Q CB 3.347 32.069 28.738 -0.027 0.000 1.452 175 Q HN 0.404 nan 8.270 nan 0.000 0.404 176 P HA 0.087 nan 4.420 nan 0.000 0.268 176 P C -0.915 176.264 177.300 -0.202 0.000 1.205 176 P CA 0.054 63.081 63.100 -0.122 0.000 0.771 176 P CB 0.846 32.544 31.700 -0.002 0.000 0.858 177 V N 4.691 124.360 119.914 -0.409 0.000 2.709 177 V HA 0.408 4.527 4.120 -0.001 0.000 0.308 177 V C -0.911 174.863 176.094 -0.533 0.000 1.062 177 V CA -0.511 61.636 62.300 -0.255 0.000 0.901 177 V CB 1.615 33.421 31.823 -0.028 0.000 1.003 177 V HN 0.379 nan 8.190 nan 0.000 0.425 178 Y N 2.274 122.503 120.300 -0.119 0.000 2.587 178 Y HA 0.830 5.379 4.550 -0.001 0.000 0.337 178 Y C 0.432 176.357 175.900 0.041 0.000 1.065 178 Y CA -0.790 57.278 58.100 -0.054 0.000 1.126 178 Y CB 2.315 40.741 38.460 -0.057 0.000 1.279 178 Y HN 0.540 nan 8.280 nan 0.000 0.489 179 S N 0.647 116.507 115.700 0.266 0.000 2.570 179 S HA 0.721 5.191 4.470 -0.001 0.000 0.270 179 S C -1.665 173.007 174.600 0.120 0.000 1.149 179 S CA -0.678 57.673 58.200 0.251 0.000 0.837 179 S CB 0.819 64.189 63.200 0.283 0.000 1.124 179 S HN 0.569 nan 8.310 nan 0.000 0.465 180 L N 2.171 123.295 121.223 -0.164 0.000 2.332 180 L HA 0.683 5.022 4.340 -0.001 0.000 0.269 180 L C 0.175 176.919 176.870 -0.211 0.000 1.016 180 L CA -0.945 53.663 54.840 -0.387 0.000 0.809 180 L CB 1.512 43.028 42.059 -0.905 0.000 1.280 180 L HN 0.523 nan 8.230 nan 0.000 0.447 181 R N 1.492 121.877 120.500 -0.191 0.000 2.393 181 R HA 0.511 4.850 4.340 -0.001 0.000 0.315 181 R C -1.411 174.848 176.300 -0.069 0.000 0.952 181 R CA -0.396 55.691 56.100 -0.022 0.000 0.842 181 R CB 1.839 32.184 30.300 0.074 0.000 1.163 181 R HN 0.466 nan 8.270 nan 0.000 0.450 182 V N 1.983 121.901 119.914 0.006 0.000 2.435 182 V HA 0.365 4.484 4.120 -0.001 0.000 0.290 182 V C -0.575 175.565 176.094 0.077 0.000 1.030 182 V CA -0.692 61.616 62.300 0.013 0.000 0.881 182 V CB 1.738 33.570 31.823 0.015 0.000 0.983 182 V HN 0.667 nan 8.190 nan 0.000 0.445 183 D N 3.992 124.407 120.400 0.025 0.000 2.498 183 D HA 0.505 5.145 4.640 -0.001 0.000 0.229 183 D C -0.113 176.163 176.300 -0.040 0.000 1.188 183 D CA 0.973 54.983 54.000 0.017 0.000 1.028 183 D CB 0.104 40.910 40.800 0.011 0.000 1.087 183 D HN 0.881 nan 8.370 nan 0.000 0.510 184 T N -0.218 114.243 114.554 -0.156 0.000 2.977 184 T HA 0.415 4.764 4.350 -0.001 0.000 0.345 184 T C 0.851 175.246 174.700 -0.508 0.000 1.562 184 T CA -0.452 61.516 62.100 -0.219 0.000 1.090 184 T CB 1.495 70.284 68.868 -0.132 0.000 1.383 184 T HN 0.036 nan 8.240 nan 0.000 0.484 185 A N 1.222 123.889 122.820 -0.255 0.000 2.015 185 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 185 A C 1.790 179.270 177.584 -0.174 0.000 1.163 185 A CA 2.145 54.070 52.037 -0.188 0.000 0.646 185 A CB -0.423 18.565 19.000 -0.019 0.000 0.806 185 A HN 0.804 nan 8.150 nan 0.000 0.448 186 D N -1.666 118.665 120.400 -0.116 0.000 2.162 186 D HA -0.130 4.509 4.640 -0.001 0.000 0.203 186 D C 0.198 176.557 176.300 0.097 0.000 0.967 186 D CA 0.847 54.907 54.000 0.100 0.000 0.840 186 D CB -0.187 40.693 40.800 0.134 0.000 0.972 186 D HN 0.501 nan 8.370 nan 0.000 0.482 187 H N -1.384 117.712 119.070 0.043 0.000 2.826 187 H HA -0.139 4.417 4.556 -0.001 0.000 0.306 187 H C -0.386 174.851 175.328 -0.150 0.000 1.235 187 H CA 0.787 56.747 56.048 -0.147 0.000 1.150 187 H CB -2.023 27.473 29.762 -0.443 0.000 1.409 187 H HN 0.268 nan 8.280 nan 0.000 0.420 188 A N 0.487 123.414 122.820 0.178 0.000 2.356 188 A HA 0.772 5.091 4.320 -0.001 0.000 0.323 188 A C -0.193 177.624 177.584 0.388 0.000 1.119 188 A CA -0.421 51.807 52.037 0.319 0.000 0.790 188 A CB 1.809 21.087 19.000 0.463 0.000 1.273 188 A HN 0.284 nan 8.150 nan 0.000 0.452 189 F N -0.095 119.937 119.950 0.137 0.000 2.685 189 F HA 0.784 5.311 4.527 -0.001 0.000 0.315 189 F C -1.290 174.593 175.800 0.138 0.000 1.126 189 F CA -1.884 56.179 58.000 0.105 0.000 0.950 189 F CB 0.841 39.885 39.000 0.073 0.000 1.360 189 F HN 0.259 nan 8.300 nan 0.000 0.469 190 I N 2.015 122.637 120.570 0.086 0.000 2.336 190 I HA 0.427 4.597 4.170 -0.001 0.000 0.292 190 I C -0.245 175.876 176.117 0.007 0.000 0.991 190 I CA -0.474 60.832 61.300 0.009 0.000 1.227 190 I CB 1.027 39.040 38.000 0.022 0.000 1.366 190 I HN 0.782 nan 8.210 nan 0.000 0.466 191 T N 2.148 116.695 114.554 -0.012 0.000 2.930 191 T HA 0.388 4.738 4.350 -0.001 0.000 0.313 191 T C 0.118 174.907 174.700 0.147 0.000 1.019 191 T CA -0.691 61.431 62.100 0.038 0.000 1.004 191 T CB 0.668 69.508 68.868 -0.047 0.000 0.987 191 T HN 0.467 nan 8.240 nan 0.000 0.456 192 N N 1.680 120.454 118.700 0.124 0.000 2.754 192 N HA -0.209 4.530 4.740 -0.001 0.000 0.248 192 N C 1.337 177.016 175.510 0.281 0.000 1.093 192 N CA 1.994 55.174 53.050 0.216 0.000 0.699 192 N CB -1.487 37.176 38.487 0.294 0.000 1.016 192 N HN 1.642 nan 8.380 nan 0.000 0.552 193 G N -2.256 106.554 108.800 0.016 0.000 2.320 193 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.242 193 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.242 193 G C 0.190 175.098 174.900 0.012 0.000 1.033 193 G CA 0.328 45.394 45.100 -0.057 0.000 0.620 193 G HN 0.351 nan 8.290 nan 0.000 0.517 194 F N 0.828 120.814 119.950 0.059 0.000 2.418 194 F HA 0.535 5.062 4.527 -0.001 0.000 0.341 194 F C 0.981 176.788 175.800 0.012 0.000 1.120 194 F CA -0.433 57.599 58.000 0.054 0.000 1.232 194 F CB 1.504 40.544 39.000 0.066 0.000 1.175 194 F HN -0.028 nan 8.300 nan 0.000 0.569 195 V N 3.100 123.131 119.914 0.196 0.000 2.353 195 V HA 0.207 4.326 4.120 -0.001 0.000 0.264 195 V C -0.049 176.189 176.094 0.240 0.000 1.049 195 V CA -0.325 62.062 62.300 0.144 0.000 0.896 195 V CB 0.392 32.260 31.823 0.074 0.000 1.025 195 V HN 0.738 nan 8.190 nan 0.000 0.475 196 S N 3.660 119.382 115.700 0.038 0.000 2.578 196 S HA 0.443 4.912 4.470 -0.001 0.000 0.283 196 S C -0.351 174.211 174.600 -0.063 0.000 1.195 196 S CA -0.466 57.698 58.200 -0.059 0.000 1.050 196 S CB 0.881 63.848 63.200 -0.390 0.000 1.012 196 S HN 0.800 nan 8.310 nan 0.000 0.511 197 H N 2.648 121.503 119.070 -0.358 0.000 2.472 197 H HA 0.320 4.875 4.556 -0.001 0.000 0.335 197 H C 0.238 175.591 175.328 0.042 0.000 1.136 197 H CA -0.518 55.231 56.048 -0.500 0.000 1.264 197 H CB 0.570 29.561 29.762 -1.286 0.000 1.486 197 H HN 0.523 nan 8.280 nan 0.000 0.517 198 N N 0.000 118.626 118.700 -0.124 0.000 1.763 198 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 198 N CA 0.000 53.157 53.050 0.179 0.000 0.885 198 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667