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 1vzv_1_A DATA FIRST_RESID 11 DATA SEQUENCE EALYVAGYLA LYSKDEGELN ITPEIVRSAL PPTSKIPINI DHRKDCVVGE DATA SEQUENCE VIAIIEDIRG PFFLGIVRCP QLHAVLFEAA HSNFFGNRDS VLSPLERALY DATA SEQUENCE LVTNYLPSVS LSSKRLXXXX XXXXXXFTHV ALCVVGRRVG TVVNYDCTPE DATA SEQUENCE SSIEPFRVLS MESKARLLSL VKDYAGLNKV WKVSEDKLAK VLLSTAVNNM DATA SEQUENCE LLRDRWDVVA KRRREAGIMG H 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.664 176.600 0.107 0.000 1.382 11 E CA 0.000 56.460 56.400 0.101 0.000 0.976 11 E CB 0.000 29.766 29.700 0.110 0.000 0.812 12 A N 2.349 125.242 122.820 0.122 0.000 2.282 12 A HA 0.895 5.215 4.320 -0.000 0.000 0.324 12 A C -1.143 176.464 177.584 0.039 0.000 1.119 12 A CA -0.485 51.581 52.037 0.049 0.000 0.880 12 A CB 0.785 19.748 19.000 -0.062 0.000 1.294 12 A HN 0.313 nan 8.150 nan 0.000 0.493 13 L N -0.402 120.763 121.223 -0.096 0.000 2.381 13 L HA 0.552 4.892 4.340 -0.000 0.000 0.268 13 L C -1.382 175.289 176.870 -0.332 0.000 0.997 13 L CA -0.092 54.734 54.840 -0.023 0.000 0.818 13 L CB 1.573 43.697 42.059 0.109 0.000 1.310 13 L HN 0.621 nan 8.230 nan 0.000 0.416 14 Y N 1.468 121.786 120.300 0.030 0.000 2.393 14 Y HA 0.726 5.276 4.550 -0.000 0.000 0.341 14 Y C -0.193 175.617 175.900 -0.150 0.000 0.988 14 Y CA -0.919 57.137 58.100 -0.074 0.000 1.078 14 Y CB 2.039 40.459 38.460 -0.066 0.000 1.203 14 Y HN 0.195 nan 8.280 nan 0.000 0.453 15 V N 2.457 122.220 119.914 -0.250 0.000 2.604 15 V HA 0.933 5.053 4.120 -0.000 0.000 0.305 15 V C -0.507 175.163 176.094 -0.706 0.000 1.043 15 V CA -0.906 61.081 62.300 -0.522 0.000 0.888 15 V CB 1.503 32.919 31.823 -0.680 0.000 0.995 15 V HN 0.859 nan 8.190 nan 0.000 0.429 16 A N 2.548 124.974 122.820 -0.656 0.000 2.486 16 A HA 1.046 5.366 4.320 -0.000 0.000 0.300 16 A C -0.192 176.929 177.584 -0.772 0.000 1.048 16 A CA 0.046 51.519 52.037 -0.940 0.000 0.696 16 A CB 2.092 20.810 19.000 -0.470 0.000 1.278 16 A HN 1.685 nan 8.150 nan 0.000 0.405 17 G N -0.404 107.646 108.800 -1.250 0.000 2.349 17 G HA2 0.505 4.465 3.960 -0.000 0.000 0.294 17 G HA3 0.505 4.465 3.960 -0.000 0.000 0.294 17 G C -1.973 172.522 174.900 -0.675 0.000 1.380 17 G CA -0.631 44.058 45.100 -0.686 0.000 0.811 17 G HN 0.632 nan 8.290 nan 0.000 0.519 18 Y N 0.342 120.539 120.300 -0.172 0.000 2.313 18 Y HA 0.394 4.944 4.550 0.000 0.000 0.332 18 Y C 1.428 177.257 175.900 -0.118 0.000 1.071 18 Y CA -0.656 57.388 58.100 -0.094 0.000 1.169 18 Y CB 1.640 40.093 38.460 -0.012 0.000 1.192 18 Y HN 0.282 nan 8.280 nan 0.000 0.487 19 L N 2.643 123.844 121.223 -0.036 0.000 2.141 19 L HA 0.100 4.440 4.340 -0.000 0.000 0.209 19 L C 0.801 177.580 176.870 -0.152 0.000 1.094 19 L CA 0.869 55.570 54.840 -0.231 0.000 0.763 19 L CB -0.972 40.846 42.059 -0.401 0.000 0.908 19 L HN 0.757 nan 8.230 nan 0.000 0.437 20 A N -1.562 121.206 122.820 -0.086 0.000 2.594 20 A HA 0.522 4.842 4.320 -0.000 0.000 0.296 20 A C -1.391 176.093 177.584 -0.167 0.000 1.056 20 A CA -0.577 51.402 52.037 -0.097 0.000 0.693 20 A CB 0.635 19.588 19.000 -0.079 0.000 1.278 20 A HN -0.067 nan 8.150 nan 0.000 0.408 21 L N 2.431 123.554 121.223 -0.166 0.000 2.275 21 L HA 0.353 4.693 4.340 -0.000 0.000 0.288 21 L C -0.701 176.125 176.870 -0.074 0.000 1.046 21 L CA -0.866 53.827 54.840 -0.245 0.000 0.805 21 L CB 0.817 42.733 42.059 -0.237 0.000 1.193 21 L HN 0.736 nan 8.230 nan 0.000 0.426 22 Y N 3.696 123.958 120.300 -0.063 0.000 2.852 22 Y HA 0.027 4.577 4.550 -0.000 0.000 0.343 22 Y C 1.404 177.284 175.900 -0.034 0.000 1.280 22 Y CA 0.940 59.020 58.100 -0.032 0.000 1.604 22 Y CB -0.574 37.876 38.460 -0.016 0.000 1.216 22 Y HN 0.968 nan 8.280 nan 0.000 0.541 23 S N 1.216 117.002 115.700 0.144 0.000 1.341 23 S HA -0.403 4.067 4.470 -0.000 0.000 0.249 23 S C 1.987 176.606 174.600 0.032 0.000 0.629 23 S CA 2.549 60.787 58.200 0.063 0.000 1.126 23 S CB -1.762 nan 63.200 nan 0.000 1.168 23 S HN 0.754 nan 8.310 nan 0.000 0.497 24 K N 1.277 121.688 120.400 0.018 0.000 2.127 24 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 24 K C 1.734 178.329 176.600 -0.009 0.000 1.050 24 K CA 2.978 59.262 56.287 -0.005 0.000 0.929 24 K CB -1.905 30.579 32.500 -0.025 0.000 0.715 24 K HN 1.470 nan 8.250 nan 0.000 0.457 25 D N -1.078 119.316 120.400 -0.010 0.000 2.265 25 D HA 0.100 4.740 4.640 -0.000 0.000 0.208 25 D C 0.713 177.007 176.300 -0.010 0.000 0.977 25 D CA 2.163 56.154 54.000 -0.015 0.000 0.871 25 D CB -0.735 40.054 40.800 -0.018 0.000 0.925 25 D HN 1.341 nan 8.370 nan 0.000 0.485 26 E N -1.532 118.667 120.200 -0.002 0.000 8.509 26 E HA 0.211 4.561 4.350 -0.000 0.000 0.546 26 E C 0.556 177.155 176.600 -0.001 0.000 1.431 26 E CA 0.294 56.692 56.400 -0.002 0.000 2.652 26 E CB -1.912 27.784 29.700 -0.007 0.000 0.972 26 E HN 0.897 nan 8.360 nan 0.000 0.264 27 G N -0.536 108.262 108.800 -0.002 0.000 2.760 27 G HA2 0.377 4.336 3.960 -0.000 0.000 0.236 27 G HA3 0.377 4.336 3.960 -0.000 0.000 0.236 27 G C 1.031 175.929 174.900 -0.004 0.000 1.243 27 G CA 1.625 46.723 45.100 -0.002 0.000 0.850 27 G HN 1.950 nan 8.290 nan 0.000 0.595 28 E N -1.612 118.587 120.200 -0.003 0.000 4.100 28 E HA -0.304 4.046 4.350 -0.000 0.000 0.204 28 E C 2.131 178.729 176.600 -0.002 0.000 1.271 28 E CA 1.965 58.362 56.400 -0.004 0.000 2.192 28 E CB -1.134 28.561 29.700 -0.009 0.000 1.879 28 E HN 0.245 nan 8.360 nan 0.000 0.291 29 L N 0.963 122.180 121.223 -0.009 0.000 2.137 29 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 29 L C 0.959 177.828 176.870 -0.002 0.000 1.085 29 L CA 1.469 56.300 54.840 -0.014 0.000 0.760 29 L CB -1.607 40.440 42.059 -0.020 0.000 0.893 29 L HN 0.335 nan 8.230 nan 0.000 0.434 30 N N 1.054 119.759 118.700 0.008 0.000 2.217 30 N HA -0.106 4.634 4.740 -0.000 0.000 0.268 30 N C -0.096 175.441 175.510 0.044 0.000 1.290 30 N CA 0.539 53.604 53.050 0.025 0.000 0.831 30 N CB 0.652 39.151 38.487 0.021 0.000 1.057 30 N HN -0.043 nan 8.380 nan 0.000 0.481 31 I N 1.834 122.452 120.570 0.081 0.000 2.493 31 I HA 0.325 4.495 4.170 -0.000 0.000 0.298 31 I C 0.875 177.088 176.117 0.161 0.000 0.998 31 I CA -0.419 60.958 61.300 0.128 0.000 1.137 31 I CB 1.415 39.500 38.000 0.142 0.000 1.310 31 I HN 0.490 nan 8.210 nan 0.000 0.445 32 T N 2.295 116.893 114.554 0.074 0.000 2.864 32 T HA 0.500 4.850 4.350 -0.000 0.000 0.299 32 T C -2.480 172.108 174.700 -0.187 0.000 1.166 32 T CA -1.712 60.306 62.100 -0.137 0.000 1.007 32 T CB 2.177 70.980 68.868 -0.110 0.000 1.219 32 T HN 0.176 nan 8.240 nan 0.000 0.506 33 P HA -0.136 nan 4.420 nan 0.000 0.216 33 P C 1.358 178.612 177.300 -0.078 0.000 1.157 33 P CA 1.455 64.409 63.100 -0.243 0.000 0.880 33 P CB 0.094 31.617 31.700 -0.295 0.000 0.791 34 E N -0.639 119.517 120.200 -0.074 0.000 2.219 34 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 34 E C 1.670 178.264 176.600 -0.011 0.000 0.998 34 E CA 1.100 57.479 56.400 -0.036 0.000 0.818 34 E CB -0.500 29.179 29.700 -0.035 0.000 0.741 34 E HN 0.209 nan 8.360 nan 0.000 0.477 35 I N -0.614 119.961 120.570 0.008 0.000 2.429 35 I HA -0.142 4.028 4.170 -0.000 0.000 0.247 35 I C 2.157 178.319 176.117 0.074 0.000 1.099 35 I CA 0.332 61.661 61.300 0.047 0.000 1.422 35 I CB -0.292 37.762 38.000 0.090 0.000 1.112 35 I HN 0.007 nan 8.210 nan 0.000 0.430 36 V N 1.551 121.543 119.914 0.129 0.000 2.214 36 V HA -0.332 3.788 4.120 -0.000 0.000 0.245 36 V C 3.201 179.343 176.094 0.080 0.000 1.047 36 V CA 2.931 65.345 62.300 0.190 0.000 0.998 36 V CB -1.756 30.233 31.823 0.278 0.000 0.633 36 V HN 0.503 nan 8.190 nan 0.000 0.446 37 R N 1.201 121.739 120.500 0.063 0.000 2.119 37 R HA -0.275 4.065 4.340 -0.000 0.000 0.246 37 R C 2.531 178.828 176.300 -0.006 0.000 1.146 37 R CA 2.694 58.812 56.100 0.030 0.000 0.962 37 R CB -1.979 28.334 30.300 0.022 0.000 0.863 37 R HN 0.861 nan 8.270 nan 0.000 0.442 38 S N 0.053 115.741 115.700 -0.019 0.000 2.345 38 S HA 0.082 4.552 4.470 -0.000 0.000 0.220 38 S C 2.550 177.099 174.600 -0.085 0.000 1.031 38 S CA 1.290 59.466 58.200 -0.041 0.000 0.996 38 S CB -0.702 62.477 63.200 -0.035 0.000 0.882 38 S HN 0.967 nan 8.310 nan 0.000 0.445 39 A N 2.042 124.779 122.820 -0.138 0.000 2.024 39 A HA 0.195 4.515 4.320 -0.000 0.000 0.220 39 A C 1.129 178.527 177.584 -0.309 0.000 1.164 39 A CA 0.984 52.829 52.037 -0.321 0.000 0.643 39 A CB -0.819 17.829 19.000 -0.587 0.000 0.806 39 A HN 0.630 nan 8.150 nan 0.000 0.451 40 L N -1.531 119.600 121.223 -0.153 0.000 2.333 40 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 40 L C -2.781 174.068 176.870 -0.035 0.000 1.010 40 L CA -2.569 52.222 54.840 -0.082 0.000 0.818 40 L CB 0.981 43.040 42.059 0.001 0.000 1.306 40 L HN -0.156 nan 8.230 nan 0.000 0.430 41 P HA 0.277 nan 4.420 nan 0.000 0.276 41 P C -2.526 174.750 177.300 -0.040 0.000 1.235 41 P CA -1.135 61.961 63.100 -0.006 0.000 0.772 41 P CB -0.097 31.612 31.700 0.015 0.000 0.871 42 P HA -0.036 nan 4.420 nan 0.000 0.265 42 P C 1.251 178.533 177.300 -0.030 0.000 1.193 42 P CA 0.147 63.193 63.100 -0.090 0.000 0.765 42 P CB 0.344 32.006 31.700 -0.064 0.000 0.823 43 T N -0.678 113.854 114.554 -0.037 0.000 2.701 43 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 43 T C 1.101 175.811 174.700 0.017 0.000 1.040 43 T CA 1.176 63.272 62.100 -0.007 0.000 1.147 43 T CB -1.066 67.795 68.868 -0.011 0.000 0.865 43 T HN 0.439 nan 8.240 nan 0.000 0.426 44 S N 1.830 117.542 115.700 0.020 0.000 2.465 44 S HA 0.613 5.083 4.470 -0.000 0.000 0.279 44 S C 0.307 174.948 174.600 0.067 0.000 1.201 44 S CA -0.298 57.928 58.200 0.044 0.000 1.053 44 S CB -0.110 63.116 63.200 0.044 0.000 0.953 44 S HN 0.940 nan 8.310 nan 0.000 0.488 45 K N 3.845 124.297 120.400 0.087 0.000 2.320 45 K HA 0.277 4.597 4.320 -0.000 0.000 0.273 45 K C 0.067 176.736 176.600 0.115 0.000 1.146 45 K CA 0.210 56.567 56.287 0.117 0.000 1.144 45 K CB -1.327 31.262 32.500 0.149 0.000 0.878 45 K HN 0.694 nan 8.250 nan 0.000 0.458 46 I N 5.409 126.043 120.570 0.106 0.000 2.668 46 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 46 I C -1.669 174.488 176.117 0.068 0.000 1.168 46 I CA -1.393 59.965 61.300 0.097 0.000 1.424 46 I CB 1.037 39.099 38.000 0.105 0.000 1.377 46 I HN 0.598 nan 8.210 nan 0.000 0.560 47 P HA 0.434 nan 4.420 nan 0.000 0.287 47 P C -0.847 176.440 177.300 -0.022 0.000 1.279 47 P CA -0.547 62.562 63.100 0.015 0.000 0.867 47 P CB 2.122 33.855 31.700 0.054 0.000 1.127 48 I N 2.571 123.073 120.570 -0.114 0.000 2.382 48 I HA 0.262 4.431 4.170 -0.000 0.000 0.285 48 I C 0.194 176.250 176.117 -0.102 0.000 1.007 48 I CA -0.439 60.791 61.300 -0.118 0.000 1.142 48 I CB 1.083 38.986 38.000 -0.163 0.000 1.289 48 I HN 0.452 nan 8.210 nan 0.000 0.453 49 N N 7.658 126.345 118.700 -0.022 0.000 2.545 49 N HA 0.605 5.345 4.740 -0.000 0.000 0.289 49 N C -1.022 174.473 175.510 -0.025 0.000 1.279 49 N CA -0.748 52.293 53.050 -0.016 0.000 0.824 49 N CB 1.311 39.803 38.487 0.007 0.000 1.395 49 N HN 0.321 nan 8.380 nan 0.000 0.526 50 I N -0.336 120.227 120.570 -0.012 0.000 2.377 50 I HA 0.221 4.390 4.170 -0.000 0.000 0.293 50 I C -0.133 175.984 176.117 0.001 0.000 0.987 50 I CA -0.168 61.126 61.300 -0.011 0.000 1.185 50 I CB 1.142 39.149 38.000 0.012 0.000 1.341 50 I HN 0.844 nan 8.210 nan 0.000 0.455 51 D N 4.447 124.836 120.400 -0.018 0.000 3.079 51 D HA -0.296 4.344 4.640 -0.000 0.000 0.214 51 D C 0.607 176.999 176.300 0.154 0.000 1.145 51 D CA 1.333 55.361 54.000 0.047 0.000 0.958 51 D CB -0.797 40.042 40.800 0.066 0.000 1.117 51 D HN 0.903 nan 8.370 nan 0.000 0.416 52 H N -2.820 116.322 119.070 0.119 0.000 3.237 52 H HA -0.173 4.383 4.556 -0.000 0.000 0.231 52 H C -0.122 175.222 175.328 0.027 0.000 1.148 52 H CA 1.270 57.459 56.048 0.235 0.000 1.155 52 H CB -1.095 28.804 29.762 0.229 0.000 1.210 52 H HN 0.310 nan 8.280 nan 0.000 0.317 53 R N 2.366 122.918 120.500 0.086 0.000 2.357 53 R HA 0.050 4.390 4.340 -0.000 0.000 0.330 53 R C 1.359 177.638 176.300 -0.034 0.000 1.102 53 R CA 0.069 56.182 56.100 0.022 0.000 0.974 53 R CB 0.221 30.538 30.300 0.027 0.000 1.002 53 R HN 0.469 nan 8.270 nan 0.000 0.463 54 K N 1.098 121.453 120.400 -0.075 0.000 2.152 54 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 54 K C 0.892 177.473 176.600 -0.033 0.000 1.048 54 K CA 1.807 58.037 56.287 -0.094 0.000 0.933 54 K CB 0.167 32.615 32.500 -0.086 0.000 0.721 54 K HN 0.532 nan 8.250 nan 0.000 0.447 55 D N -0.511 119.882 120.400 -0.012 0.000 2.340 55 D HA -0.060 4.580 4.640 -0.000 0.000 0.220 55 D C 0.170 176.481 176.300 0.018 0.000 1.039 55 D CA 0.020 54.025 54.000 0.008 0.000 0.866 55 D CB -0.230 40.575 40.800 0.009 0.000 0.913 55 D HN 0.021 nan 8.370 nan 0.000 0.523 56 C N 1.652 120.961 119.300 0.014 0.000 3.414 56 C HA 0.470 4.930 4.460 -0.000 0.000 0.208 56 C C -0.520 174.480 174.990 0.016 0.000 1.422 56 C CA -0.533 58.498 59.018 0.021 0.000 1.437 56 C CB -1.054 26.697 27.740 0.018 0.000 1.850 56 C HN 0.032 nan 8.230 nan 0.000 0.481 57 V N 3.523 123.457 119.914 0.033 0.000 2.481 57 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 57 V C 0.752 176.851 176.094 0.008 0.000 1.042 57 V CA 0.109 62.413 62.300 0.007 0.000 0.928 57 V CB 1.776 33.630 31.823 0.052 0.000 0.986 57 V HN 0.581 nan 8.190 nan 0.000 0.462 58 V N 0.888 120.718 119.914 -0.140 0.000 3.276 58 V HA 0.864 4.984 4.120 -0.000 0.000 0.319 58 V C 0.348 176.115 176.094 -0.544 0.000 1.476 58 V CA 0.535 62.748 62.300 -0.146 0.000 1.097 58 V CB -0.016 31.777 31.823 -0.050 0.000 0.988 58 V HN 1.117 nan 8.190 nan 0.000 0.473 59 G N 0.817 108.927 108.800 -1.149 0.000 2.325 59 G HA2 0.566 4.526 3.960 -0.000 0.000 0.295 59 G HA3 0.566 4.526 3.960 -0.000 0.000 0.295 59 G C -1.777 172.430 174.900 -1.155 0.000 1.274 59 G CA 0.013 44.122 45.100 -1.651 0.000 0.857 59 G HN 0.883 nan 8.290 nan 0.000 0.499 60 E N -1.204 118.557 120.200 -0.731 0.000 2.354 60 E HA 0.512 4.862 4.350 -0.000 0.000 0.283 60 E C -1.213 175.293 176.600 -0.157 0.000 0.938 60 E CA -0.952 55.290 56.400 -0.263 0.000 0.777 60 E CB 2.050 31.758 29.700 0.013 0.000 1.222 60 E HN 0.485 nan 8.360 nan 0.000 0.423 61 V N 5.073 124.956 119.914 -0.052 0.000 2.475 61 V HA -0.069 4.051 4.120 -0.000 0.000 0.292 61 V C 1.496 177.562 176.094 -0.046 0.000 1.003 61 V CA 0.744 63.059 62.300 0.024 0.000 1.120 61 V CB -0.175 31.698 31.823 0.084 0.000 0.937 61 V HN 0.805 nan 8.190 nan 0.000 0.476 62 I N 3.174 123.637 120.570 -0.179 0.000 3.419 62 I HA 0.566 4.736 4.170 -0.000 0.000 0.286 62 I C 0.653 176.720 176.117 -0.084 0.000 1.268 62 I CA 0.655 61.758 61.300 -0.329 0.000 1.414 62 I CB 0.174 37.653 38.000 -0.870 0.000 1.074 62 I HN 0.599 nan 8.210 nan 0.000 0.457 63 A N 1.395 124.212 122.820 -0.006 0.000 2.586 63 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 63 A C -1.283 176.356 177.584 0.093 0.000 1.040 63 A CA -0.523 51.544 52.037 0.051 0.000 0.701 63 A CB 0.656 19.677 19.000 0.036 0.000 1.277 63 A HN 0.248 nan 8.150 nan 0.000 0.413 64 I N 2.652 123.293 120.570 0.118 0.000 2.534 64 I HA 0.564 4.734 4.170 -0.000 0.000 0.288 64 I C -0.267 175.935 176.117 0.143 0.000 1.077 64 I CA -0.566 60.826 61.300 0.154 0.000 1.051 64 I CB 1.839 39.964 38.000 0.208 0.000 1.234 64 I HN 0.814 nan 8.210 nan 0.000 0.425 65 I N 1.193 121.854 120.570 0.151 0.000 3.237 65 I HA 0.639 4.809 4.170 -0.000 0.000 0.308 65 I C -0.469 175.740 176.117 0.154 0.000 1.093 65 I CA -0.719 60.660 61.300 0.132 0.000 1.001 65 I CB 1.996 40.057 38.000 0.102 0.000 1.245 65 I HN 0.573 nan 8.210 nan 0.000 0.485 66 E N 1.747 122.030 120.200 0.138 0.000 2.114 66 E HA 0.241 4.591 4.350 -0.000 0.000 0.266 66 E C -1.653 175.030 176.600 0.139 0.000 0.896 66 E CA -0.549 55.953 56.400 0.169 0.000 0.750 66 E CB 1.226 31.036 29.700 0.184 0.000 1.121 66 E HN 0.692 nan 8.360 nan 0.000 0.413 67 D N 3.812 124.288 120.400 0.127 0.000 2.277 67 D HA 0.079 4.719 4.640 -0.000 0.000 0.250 67 D C 1.359 177.730 176.300 0.118 0.000 1.032 67 D CA -0.621 53.438 54.000 0.098 0.000 0.947 67 D CB 0.997 41.869 40.800 0.120 0.000 1.159 67 D HN 0.393 nan 8.370 nan 0.000 0.460 68 I N 2.017 122.648 120.570 0.102 0.000 2.300 68 I HA -0.233 3.937 4.170 -0.000 0.000 0.252 68 I C 1.850 178.042 176.117 0.125 0.000 1.119 68 I CA 1.519 62.892 61.300 0.121 0.000 1.384 68 I CB -0.305 37.739 38.000 0.073 0.000 1.062 68 I HN 0.524 nan 8.210 nan 0.000 0.426 69 R N -0.451 120.061 120.500 0.021 0.000 2.173 69 R HA 0.203 4.542 4.340 -0.000 0.000 0.208 69 R C 0.841 176.848 176.300 -0.489 0.000 1.035 69 R CA 0.702 56.721 56.100 -0.134 0.000 1.004 69 R CB 0.336 30.527 30.300 -0.182 0.000 0.917 69 R HN 0.467 nan 8.270 nan 0.000 0.462 70 G N 0.050 108.522 108.800 -0.546 0.000 2.324 70 G HA2 0.094 4.054 3.960 -0.000 0.000 0.293 70 G HA3 0.094 4.054 3.960 -0.000 0.000 0.293 70 G C -3.149 171.610 174.900 -0.235 0.000 1.297 70 G CA -1.145 43.365 45.100 -0.982 0.000 0.853 70 G HN -0.259 nan 8.290 nan 0.000 0.535 71 P HA 0.463 nan 4.420 nan 0.000 0.276 71 P C -1.159 176.248 177.300 0.179 0.000 1.235 71 P CA 0.069 63.224 63.100 0.092 0.000 0.772 71 P CB 0.529 32.265 31.700 0.060 0.000 0.871 72 F N 5.908 125.854 119.950 -0.007 0.000 2.467 72 F HA 0.633 5.159 4.527 -0.000 0.000 0.336 72 F C -0.930 174.845 175.800 -0.041 0.000 1.123 72 F CA -0.926 56.970 58.000 -0.174 0.000 0.964 72 F CB 0.769 39.526 39.000 -0.404 0.000 1.136 72 F HN 0.217 nan 8.300 nan 0.000 0.447 73 F N 6.265 125.740 119.950 -0.791 0.000 2.631 73 F HA 0.883 5.410 4.527 -0.000 0.000 0.328 73 F C -2.410 173.060 175.800 -0.549 0.000 1.067 73 F CA -1.704 56.012 58.000 -0.474 0.000 0.969 73 F CB 1.270 40.070 39.000 -0.333 0.000 1.332 73 F HN 0.398 nan 8.300 nan 0.000 0.490 74 L N 1.529 122.437 121.223 -0.524 0.000 2.422 74 L HA 0.961 5.301 4.340 -0.000 0.000 0.264 74 L C -0.635 176.014 176.870 -0.369 0.000 0.984 74 L CA -0.303 54.183 54.840 -0.590 0.000 0.819 74 L CB 1.942 43.858 42.059 -0.237 0.000 1.330 74 L HN 1.126 nan 8.230 nan 0.000 0.410 75 G N 3.516 112.081 108.800 -0.391 0.000 2.695 75 G HA2 0.598 4.558 3.960 -0.000 0.000 0.290 75 G HA3 0.598 4.558 3.960 -0.000 0.000 0.290 75 G C -2.033 172.702 174.900 -0.275 0.000 1.410 75 G CA -0.580 44.391 45.100 -0.215 0.000 0.844 75 G HN 0.744 nan 8.290 nan 0.000 0.478 76 I N 0.496 120.867 120.570 -0.332 0.000 2.433 76 I HA 0.611 4.781 4.170 -0.000 0.000 0.292 76 I C -0.936 174.923 176.117 -0.430 0.000 1.001 76 I CA -1.032 60.004 61.300 -0.441 0.000 1.119 76 I CB 2.003 39.799 38.000 -0.339 0.000 1.289 76 I HN 0.185 nan 8.210 nan 0.000 0.438 77 V N 8.172 127.886 119.914 -0.333 0.000 2.305 77 V HA 0.430 4.550 4.120 -0.000 0.000 0.275 77 V C -0.080 175.977 176.094 -0.062 0.000 1.020 77 V CA -0.539 61.631 62.300 -0.217 0.000 0.811 77 V CB 0.993 32.776 31.823 -0.067 0.000 1.031 77 V HN 0.650 nan 8.190 nan 0.000 0.439 78 R N 3.837 124.370 120.500 0.054 0.000 2.402 78 R HA 0.559 4.899 4.340 -0.000 0.000 0.290 78 R C -1.153 175.351 176.300 0.341 0.000 1.321 78 R CA -0.184 56.055 56.100 0.233 0.000 1.283 78 R CB 1.030 31.564 30.300 0.390 0.000 1.111 78 R HN 0.658 nan 8.270 nan 0.000 0.578 79 C N 6.810 126.186 119.300 0.126 0.000 2.478 79 C HA 0.501 4.960 4.460 -0.000 0.000 0.334 79 C C -1.332 173.608 174.990 -0.084 0.000 1.106 79 C CA -2.187 56.893 59.018 0.105 0.000 1.363 79 C CB 1.822 29.638 27.740 0.127 0.000 1.941 79 C HN 0.681 nan 8.230 nan 0.000 0.436 80 P HA -0.161 nan 4.420 nan 0.000 0.218 80 P C 1.008 178.240 177.300 -0.114 0.000 1.148 80 P CA 1.696 64.694 63.100 -0.170 0.000 0.822 80 P CB 0.376 32.025 31.700 -0.084 0.000 0.784 81 Q N -0.244 119.533 119.800 -0.038 0.000 2.119 81 Q HA -0.050 4.289 4.340 -0.000 0.000 0.201 81 Q C 2.314 178.313 176.000 -0.001 0.000 0.972 81 Q CA 0.698 56.496 55.803 -0.008 0.000 0.847 81 Q CB -1.292 27.451 28.738 0.008 0.000 0.903 81 Q HN 0.183 nan 8.270 nan 0.000 0.433 82 L N 0.293 121.526 121.223 0.016 0.000 2.129 82 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 82 L C 1.508 178.414 176.870 0.060 0.000 1.087 82 L CA 2.048 56.915 54.840 0.045 0.000 0.757 82 L CB -0.399 41.716 42.059 0.094 0.000 0.896 82 L HN 0.508 nan 8.230 nan 0.000 0.434 83 H N -1.328 117.633 119.070 -0.181 0.000 2.415 83 H HA 0.042 4.598 4.556 -0.000 0.000 0.297 83 H C 2.231 177.373 175.328 -0.310 0.000 1.048 83 H CA 0.598 56.425 56.048 -0.367 0.000 1.365 83 H CB 0.341 29.877 29.762 -0.377 0.000 1.421 83 H HN 0.466 nan 8.280 nan 0.000 0.533 84 A N 1.368 124.210 122.820 0.035 0.000 1.877 84 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 84 A C 2.589 180.225 177.584 0.085 0.000 1.186 84 A CA 1.731 53.832 52.037 0.108 0.000 0.620 84 A CB -1.011 18.037 19.000 0.080 0.000 0.822 84 A HN 0.326 nan 8.150 nan 0.000 0.443 85 V N -1.490 118.432 119.914 0.015 0.000 2.427 85 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 85 V C 2.131 178.201 176.094 -0.039 0.000 1.051 85 V CA 2.205 64.499 62.300 -0.009 0.000 1.048 85 V CB -0.597 31.204 31.823 -0.036 0.000 0.666 85 V HN 0.293 nan 8.190 nan 0.000 0.456 86 L N -0.807 120.359 121.223 -0.095 0.000 2.023 86 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 86 L C 2.408 179.283 176.870 0.009 0.000 1.073 86 L CA 1.986 56.733 54.840 -0.155 0.000 0.745 86 L CB -1.335 40.562 42.059 -0.271 0.000 0.900 86 L HN 0.324 nan 8.230 nan 0.000 0.435 87 F N 0.573 120.502 119.950 -0.034 0.000 2.120 87 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 87 F C 2.680 178.486 175.800 0.010 0.000 1.095 87 F CA 1.594 59.601 58.000 0.012 0.000 1.249 87 F CB -0.805 38.222 39.000 0.046 0.000 0.995 87 F HN 0.335 nan 8.300 nan 0.000 0.480 88 E N -0.189 120.134 120.200 0.205 0.000 2.051 88 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 88 E C 2.368 179.014 176.600 0.077 0.000 0.991 88 E CA 1.085 57.553 56.400 0.114 0.000 0.799 88 E CB -0.190 29.557 29.700 0.079 0.000 0.748 88 E HN 0.253 nan 8.360 nan 0.000 0.449 89 A N 1.400 124.237 122.820 0.029 0.000 1.940 89 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 89 A C 1.420 178.985 177.584 -0.032 0.000 1.176 89 A CA 1.140 53.167 52.037 -0.018 0.000 0.631 89 A CB -0.770 18.175 19.000 -0.092 0.000 0.814 89 A HN 0.385 nan 8.150 nan 0.000 0.446 90 A N -0.106 122.688 122.820 -0.043 0.000 2.498 90 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 90 A C 0.103 177.759 177.584 0.121 0.000 1.068 90 A CA -0.212 51.781 52.037 -0.074 0.000 0.766 90 A CB -0.384 18.545 19.000 -0.118 0.000 1.003 90 A HN 0.675 nan 8.150 nan 0.000 0.497 91 H N 1.030 120.175 119.070 0.125 0.000 2.745 91 H HA 0.056 4.612 4.556 -0.000 0.000 0.373 91 H C 1.418 176.819 175.328 0.121 0.000 1.226 91 H CA 0.165 56.281 56.048 0.113 0.000 1.435 91 H CB 0.697 30.528 29.762 0.115 0.000 1.461 91 H HN 0.769 nan 8.280 nan 0.000 0.616 92 S N 0.382 116.203 115.700 0.203 0.000 2.462 92 S HA -0.162 4.308 4.470 -0.000 0.000 0.243 92 S C 0.694 175.371 174.600 0.128 0.000 1.003 92 S CA 1.426 59.699 58.200 0.120 0.000 0.970 92 S CB -0.252 62.979 63.200 0.051 0.000 0.762 92 S HN 0.534 nan 8.310 nan 0.000 0.510 93 N N -0.561 118.234 118.700 0.160 0.000 2.291 93 N HA 0.280 5.020 4.740 -0.000 0.000 0.244 93 N C -0.737 174.825 175.510 0.087 0.000 1.216 93 N CA -0.221 52.895 53.050 0.111 0.000 0.879 93 N CB 0.383 38.900 38.487 0.051 0.000 1.167 93 N HN 0.199 nan 8.380 nan 0.000 0.515 94 F N 1.604 121.558 119.950 0.006 0.000 2.506 94 F HA 0.311 4.838 4.527 -0.000 0.000 0.371 94 F C -0.504 175.182 175.800 -0.190 0.000 1.078 94 F CA -0.090 57.788 58.000 -0.204 0.000 1.195 94 F CB -0.172 38.680 39.000 -0.247 0.000 1.099 94 F HN -0.010 nan 8.300 nan 0.000 0.548 95 F N 1.844 121.675 119.950 -0.199 0.000 2.157 95 F HA 0.005 4.532 4.527 -0.000 0.000 0.523 95 F C 0.584 176.319 175.800 -0.108 0.000 1.291 95 F CA -0.021 57.886 58.000 -0.155 0.000 1.676 95 F CB -1.372 37.606 39.000 -0.036 0.000 2.685 95 F HN 0.713 nan 8.300 nan 0.000 0.723 96 G N 1.997 110.822 108.800 0.042 0.000 2.485 96 G HA2 0.248 4.208 3.960 -0.000 0.000 0.260 96 G HA3 0.248 4.208 3.960 -0.000 0.000 0.260 96 G C 0.798 175.713 174.900 0.025 0.000 1.459 96 G CA -0.040 45.067 45.100 0.012 0.000 1.060 96 G HN 0.645 nan 8.290 nan 0.000 0.546 97 N N -0.207 118.494 118.700 0.002 0.000 2.422 97 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 97 N C 2.177 177.679 175.510 -0.014 0.000 1.080 97 N CA 0.223 53.270 53.050 -0.005 0.000 0.893 97 N CB 0.177 38.659 38.487 -0.009 0.000 0.973 97 N HN 0.572 nan 8.380 nan 0.000 0.456 98 R N 0.320 120.812 120.500 -0.014 0.000 2.285 98 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 98 R C 0.431 176.716 176.300 -0.024 0.000 1.068 98 R CA 1.005 57.094 56.100 -0.019 0.000 1.004 98 R CB 0.007 30.294 30.300 -0.021 0.000 0.873 98 R HN 0.044 nan 8.270 nan 0.000 0.467 99 D N 0.521 120.907 120.400 -0.023 0.000 2.323 99 D HA 0.060 4.700 4.640 -0.000 0.000 0.218 99 D C 1.684 177.934 176.300 -0.082 0.000 0.973 99 D CA 0.597 54.563 54.000 -0.056 0.000 0.890 99 D CB 0.077 40.853 40.800 -0.040 0.000 1.011 99 D HN 0.089 nan 8.370 nan 0.000 0.499 100 S N 0.827 116.493 115.700 -0.056 0.000 2.369 100 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 100 S C 1.722 176.290 174.600 -0.054 0.000 1.043 100 S CA 0.965 59.129 58.200 -0.060 0.000 1.074 100 S CB -0.216 62.963 63.200 -0.036 0.000 0.962 100 S HN 0.121 nan 8.310 nan 0.000 0.433 101 V N 1.343 121.234 119.914 -0.039 0.000 3.102 101 V HA 0.288 4.408 4.120 -0.000 0.000 0.371 101 V C 0.426 176.500 176.094 -0.033 0.000 1.414 101 V CA 0.390 62.671 62.300 -0.032 0.000 1.565 101 V CB -0.570 31.240 31.823 -0.023 0.000 1.273 101 V HN 0.319 nan 8.190 nan 0.000 0.478 102 L N -0.860 120.335 121.223 -0.046 0.000 2.683 102 L HA 0.172 4.512 4.340 -0.000 0.000 0.312 102 L C 0.627 177.465 176.870 -0.053 0.000 1.110 102 L CA 0.791 55.607 54.840 -0.041 0.000 1.560 102 L CB 0.097 42.138 42.059 -0.030 0.000 2.641 102 L HN 0.333 nan 8.230 nan 0.000 0.526 103 S N 1.268 116.911 115.700 -0.094 0.000 2.509 103 S HA 0.712 5.181 4.470 -0.000 0.000 0.297 103 S C -2.047 172.486 174.600 -0.111 0.000 1.118 103 S CA -0.668 57.464 58.200 -0.114 0.000 1.074 103 S CB 2.137 65.213 63.200 -0.206 0.000 1.038 103 S HN 0.191 nan 8.310 nan 0.000 0.498 104 P HA 0.268 nan 4.420 nan 0.000 0.211 104 P C 0.622 177.964 177.300 0.070 0.000 1.028 104 P CA 0.117 63.213 63.100 -0.008 0.000 1.063 104 P CB 0.442 32.150 31.700 0.014 0.000 0.867 105 L N -1.893 119.391 121.223 0.101 0.000 3.284 105 L HA 0.438 4.778 4.340 -0.000 0.000 0.294 105 L C 1.488 178.420 176.870 0.103 0.000 1.183 105 L CA 0.624 55.562 54.840 0.164 0.000 1.056 105 L CB -0.143 42.008 42.059 0.153 0.000 1.513 105 L HN -0.343 nan 8.230 nan 0.000 0.601 106 E N 0.242 120.484 120.200 0.069 0.000 2.418 106 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 106 E C 1.505 178.155 176.600 0.084 0.000 1.026 106 E CA 0.444 56.884 56.400 0.066 0.000 0.862 106 E CB 0.050 29.778 29.700 0.047 0.000 0.799 106 E HN 0.493 nan 8.360 nan 0.000 0.518 107 R N 0.341 120.867 120.500 0.044 0.000 2.161 107 R HA 0.072 4.412 4.340 -0.000 0.000 0.213 107 R C 2.182 178.659 176.300 0.295 0.000 1.055 107 R CA 0.783 56.900 56.100 0.028 0.000 0.996 107 R CB -0.000 30.138 30.300 -0.269 0.000 0.901 107 R HN 0.081 nan 8.270 nan 0.000 0.456 108 A N 1.389 124.238 122.820 0.049 0.000 1.854 108 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 108 A C 2.040 179.443 177.584 -0.301 0.000 1.192 108 A CA 0.740 52.510 52.037 -0.446 0.000 0.611 108 A CB -0.480 18.055 19.000 -0.775 0.000 0.832 108 A HN 0.176 nan 8.150 nan 0.000 0.442 109 L N -1.371 119.754 121.223 -0.164 0.000 2.081 109 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 109 L C 2.297 179.143 176.870 -0.039 0.000 1.080 109 L CA 2.316 57.090 54.840 -0.111 0.000 0.754 109 L CB -0.857 41.207 42.059 0.008 0.000 0.893 109 L HN 0.568 nan 8.230 nan 0.000 0.433 110 Y N -1.539 118.785 120.300 0.040 0.000 2.242 110 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 110 Y C 2.184 178.151 175.900 0.113 0.000 1.137 110 Y CA 1.442 59.636 58.100 0.156 0.000 1.181 110 Y CB 0.028 38.744 38.460 0.425 0.000 0.989 110 Y HN 0.101 nan 8.280 nan 0.000 0.527 111 L N -0.725 120.608 121.223 0.184 0.000 2.005 111 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 111 L C 2.690 179.461 176.870 -0.164 0.000 1.072 111 L CA 1.623 56.450 54.840 -0.022 0.000 0.744 111 L CB -1.644 40.374 42.059 -0.069 0.000 0.895 111 L HN 0.313 nan 8.230 nan 0.000 0.433 112 V N -0.751 118.997 119.914 -0.276 0.000 2.515 112 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 112 V C 2.410 178.186 176.094 -0.530 0.000 1.058 112 V CA 2.181 64.250 62.300 -0.384 0.000 1.064 112 V CB -0.152 31.368 31.823 -0.506 0.000 0.675 112 V HN 0.494 nan 8.190 nan 0.000 0.461 113 T N 0.496 114.726 114.554 -0.540 0.000 2.812 113 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 113 T C 1.748 176.364 174.700 -0.140 0.000 1.042 113 T CA 1.682 63.526 62.100 -0.427 0.000 1.140 113 T CB -0.340 68.388 68.868 -0.232 0.000 0.870 113 T HN 0.560 nan 8.240 nan 0.000 0.445 114 N N -0.121 118.486 118.700 -0.155 0.000 2.354 114 N HA -0.014 4.726 4.740 -0.000 0.000 0.179 114 N C 1.546 177.173 175.510 0.195 0.000 1.021 114 N CA 0.656 53.720 53.050 0.023 0.000 0.887 114 N CB -0.037 38.348 38.487 -0.170 0.000 0.974 114 N HN 0.388 nan 8.380 nan 0.000 0.437 115 Y N 1.082 121.372 120.300 -0.016 0.000 2.206 115 Y HA 0.135 4.685 4.550 -0.000 0.000 0.292 115 Y C 0.909 176.802 175.900 -0.011 0.000 1.123 115 Y CA 1.000 59.094 58.100 -0.009 0.000 1.142 115 Y CB 0.224 38.637 38.460 -0.078 0.000 1.006 115 Y HN -0.122 nan 8.280 nan 0.000 0.518 116 L N 2.703 124.003 121.223 0.129 0.000 2.709 116 L HA 0.245 4.585 4.340 -0.000 0.000 0.236 116 L C -1.829 175.137 176.870 0.161 0.000 1.266 116 L CA -1.286 53.623 54.840 0.114 0.000 0.987 116 L CB 0.824 42.977 42.059 0.156 0.000 1.306 116 L HN 0.078 nan 8.230 nan 0.000 0.467 117 P HA -0.018 nan 4.420 nan 0.000 0.223 117 P C 0.443 177.833 177.300 0.150 0.000 1.151 117 P CA 0.625 63.834 63.100 0.182 0.000 0.787 117 P CB 0.560 32.351 31.700 0.151 0.000 0.788 118 S N -1.025 114.720 115.700 0.075 0.000 2.689 118 S HA 0.521 4.990 4.470 -0.000 0.000 0.306 118 S C -0.454 174.151 174.600 0.009 0.000 1.104 118 S CA -0.662 57.561 58.200 0.038 0.000 0.973 118 S CB 2.063 65.260 63.200 -0.004 0.000 1.121 118 S HN -0.244 nan 8.310 nan 0.000 0.523 119 V N 1.303 121.199 119.914 -0.029 0.000 2.656 119 V HA 0.615 4.735 4.120 -0.000 0.000 0.307 119 V C -0.578 175.419 176.094 -0.162 0.000 1.051 119 V CA -0.418 61.819 62.300 -0.105 0.000 0.893 119 V CB 2.101 33.867 31.823 -0.095 0.000 0.999 119 V HN 0.807 nan 8.190 nan 0.000 0.426 120 S N 4.120 119.682 115.700 -0.231 0.000 2.530 120 S HA 0.537 5.007 4.470 -0.000 0.000 0.322 120 S C -0.759 173.670 174.600 -0.284 0.000 1.085 120 S CA -0.441 57.641 58.200 -0.197 0.000 1.096 120 S CB 0.978 64.128 63.200 -0.083 0.000 0.988 120 S HN 0.608 nan 8.310 nan 0.000 0.466 121 L N 6.059 127.108 121.223 -0.290 0.000 2.334 121 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 121 L C -0.046 176.667 176.870 -0.261 0.000 1.108 121 L CA 0.173 54.783 54.840 -0.383 0.000 0.875 121 L CB 0.287 42.052 42.059 -0.490 0.000 1.246 121 L HN 0.547 nan 8.230 nan 0.000 0.439 122 S N 2.597 118.137 115.700 -0.266 0.000 3.024 122 S HA 0.120 4.590 4.470 -0.000 0.000 0.316 122 S C 0.568 175.127 174.600 -0.068 0.000 1.197 122 S CA -0.306 57.809 58.200 -0.140 0.000 1.097 122 S CB -0.167 62.945 63.200 -0.146 0.000 1.471 122 S HN 0.731 nan 8.310 nan 0.000 0.543 123 S N 1.642 117.312 115.700 -0.050 0.000 2.572 123 S HA 0.174 4.644 4.470 -0.000 0.000 0.279 123 S C 1.141 175.800 174.600 0.099 0.000 1.341 123 S CA -0.473 57.772 58.200 0.074 0.000 1.043 123 S CB 0.719 63.963 63.200 0.072 0.000 0.887 123 S HN 0.764 nan 8.310 nan 0.000 0.516 124 K N 2.359 122.848 120.400 0.149 0.000 2.308 124 K HA 0.192 4.512 4.320 -0.000 0.000 0.197 124 K C 1.559 178.204 176.600 0.076 0.000 1.049 124 K CA 0.834 57.179 56.287 0.096 0.000 0.991 124 K CB 0.035 32.589 32.500 0.091 0.000 0.836 124 K HN 0.711 nan 8.250 nan 0.000 0.500 125 R N -1.983 118.580 120.500 0.105 0.000 1.579 125 R HA 0.165 4.505 4.340 -0.000 0.000 0.029 125 R C 0.032 176.407 176.300 0.125 0.000 0.821 125 R CA 0.631 56.781 56.100 0.084 0.000 3.524 125 R CB -0.908 29.416 30.300 0.041 0.000 0.740 125 R HN 0.240 nan 8.270 nan 0.000 0.580 138 T N -1.609 113.092 114.554 0.245 0.000 11.673 138 T HA 0.054 4.403 4.350 -0.000 0.000 0.368 138 T C -1.211 173.640 174.700 0.253 0.000 1.775 138 T CA 0.323 62.550 62.100 0.213 0.000 2.969 138 T CB -0.232 68.776 68.868 0.234 0.000 2.172 138 T HN 0.714 nan 8.240 nan 0.000 0.192 139 H N -0.614 118.484 119.070 0.046 0.000 3.042 139 H HA 0.756 5.312 4.556 -0.000 0.000 0.346 139 H C -1.634 173.641 175.328 -0.088 0.000 1.294 139 H CA -1.047 54.995 56.048 -0.011 0.000 1.141 139 H CB 1.233 30.998 29.762 0.005 0.000 1.872 139 H HN 0.334 nan 8.280 nan 0.000 0.541 140 V N 1.723 121.462 119.914 -0.293 0.000 2.370 140 V HA 0.685 4.805 4.120 -0.000 0.000 0.279 140 V C 0.301 176.187 176.094 -0.346 0.000 1.029 140 V CA 0.001 62.047 62.300 -0.423 0.000 0.870 140 V CB 0.710 32.253 31.823 -0.467 0.000 0.984 140 V HN 1.004 nan 8.190 nan 0.000 0.451 141 A N 6.176 128.714 122.820 -0.471 0.000 2.312 141 A HA 0.849 5.169 4.320 -0.000 0.000 0.326 141 A C -0.647 176.774 177.584 -0.271 0.000 1.172 141 A CA -0.586 51.178 52.037 -0.455 0.000 0.821 141 A CB 0.729 19.086 19.000 -1.071 0.000 1.166 141 A HN 0.793 nan 8.150 nan 0.000 0.493 142 L N 1.481 122.615 121.223 -0.149 0.000 2.325 142 L HA 0.632 4.972 4.340 -0.000 0.000 0.279 142 L C -0.054 176.794 176.870 -0.037 0.000 1.054 142 L CA -0.395 54.421 54.840 -0.040 0.000 0.804 142 L CB 1.207 43.297 42.059 0.051 0.000 1.200 142 L HN 1.052 nan 8.230 nan 0.000 0.436 143 C N 0.197 119.492 119.300 -0.010 0.000 3.253 143 C HA 0.423 4.883 4.460 -0.000 0.000 0.362 143 C C 1.227 176.194 174.990 -0.038 0.000 1.487 143 C CA -0.841 58.164 59.018 -0.022 0.000 1.179 143 C CB 0.701 28.414 27.740 -0.044 0.000 1.660 143 C HN 0.545 nan 8.230 nan 0.000 0.438 144 V N 1.096 120.954 119.914 -0.092 0.000 2.221 144 V HA 0.047 4.167 4.120 -0.000 0.000 0.240 144 V C 1.084 177.097 176.094 -0.135 0.000 1.041 144 V CA 2.495 64.696 62.300 -0.164 0.000 0.991 144 V CB -0.345 31.338 31.823 -0.235 0.000 0.634 144 V HN 1.395 nan 8.190 nan 0.000 0.450 145 V N -1.931 117.912 119.914 -0.119 0.000 2.876 145 V HA 0.955 5.075 4.120 -0.000 0.000 0.312 145 V C -0.181 175.877 176.094 -0.059 0.000 1.085 145 V CA -0.096 62.150 62.300 -0.090 0.000 0.945 145 V CB 1.316 33.072 31.823 -0.112 0.000 1.017 145 V HN 0.347 nan 8.190 nan 0.000 0.428 146 G N 3.209 111.983 108.800 -0.043 0.000 2.488 146 G HA2 0.463 4.423 3.960 -0.000 0.000 0.318 146 G HA3 0.463 4.423 3.960 -0.000 0.000 0.318 146 G C 0.494 175.375 174.900 -0.032 0.000 1.188 146 G CA -0.856 44.224 45.100 -0.033 0.000 0.944 146 G HN 0.891 nan 8.290 nan 0.000 0.495 147 R N -0.146 120.339 120.500 -0.026 0.000 2.120 147 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 147 R C 0.854 177.136 176.300 -0.031 0.000 1.123 147 R CA 0.601 56.684 56.100 -0.028 0.000 0.975 147 R CB -0.259 30.024 30.300 -0.027 0.000 0.866 147 R HN 0.390 nan 8.270 nan 0.000 0.446 148 R N 0.789 121.268 120.500 -0.036 0.000 2.528 148 R HA 0.084 4.423 4.340 -0.000 0.000 0.271 148 R C 1.692 177.975 176.300 -0.029 0.000 1.056 148 R CA -0.046 56.033 56.100 -0.036 0.000 1.117 148 R CB 1.028 31.298 30.300 -0.050 0.000 1.085 148 R HN -0.002 nan 8.270 nan 0.000 0.530 149 V N -1.115 118.781 119.914 -0.029 0.000 3.041 149 V HA 0.128 4.247 4.120 -0.000 0.000 0.260 149 V C 0.959 177.044 176.094 -0.015 0.000 1.105 149 V CA 1.811 64.097 62.300 -0.024 0.000 1.125 149 V CB 0.021 31.828 31.823 -0.026 0.000 0.730 149 V HN 0.884 nan 8.190 nan 0.000 0.479 150 G N 0.436 109.227 108.800 -0.015 0.000 3.839 150 G HA2 0.141 4.101 3.960 -0.000 0.000 0.286 150 G HA3 0.141 4.101 3.960 -0.000 0.000 0.286 150 G C 0.919 175.881 174.900 0.104 0.000 1.005 150 G CA 0.628 45.746 45.100 0.029 0.000 0.824 150 G HN 0.563 nan 8.290 nan 0.000 0.489 151 T N -1.197 113.390 114.554 0.054 0.000 3.400 151 T HA 0.187 4.537 4.350 -0.000 0.000 0.254 151 T C 0.723 175.466 174.700 0.073 0.000 1.153 151 T CA -0.211 61.919 62.100 0.050 0.000 1.012 151 T CB 0.095 68.956 68.868 -0.011 0.000 0.994 151 T HN -0.061 nan 8.240 nan 0.000 0.555 152 V N 2.373 122.354 119.914 0.113 0.000 2.732 152 V HA 0.510 4.630 4.120 -0.000 0.000 0.297 152 V C 0.417 176.604 176.094 0.155 0.000 1.060 152 V CA -0.548 61.823 62.300 0.117 0.000 1.038 152 V CB 1.396 33.287 31.823 0.114 0.000 1.003 152 V HN 0.565 nan 8.190 nan 0.000 0.481 153 V N 2.528 122.518 119.914 0.126 0.000 3.046 153 V HA 0.727 4.847 4.120 -0.000 0.000 0.316 153 V C -0.607 175.535 176.094 0.080 0.000 1.104 153 V CA -1.110 61.241 62.300 0.085 0.000 1.006 153 V CB 2.155 33.934 31.823 -0.073 0.000 1.058 153 V HN 0.788 nan 8.190 nan 0.000 0.440 154 N N 0.024 118.745 118.700 0.035 0.000 2.314 154 N HA 0.651 5.391 4.740 -0.000 0.000 0.304 154 N C -1.835 173.659 175.510 -0.027 0.000 1.073 154 N CA -0.421 52.663 53.050 0.057 0.000 0.822 154 N CB 1.618 40.101 38.487 -0.007 0.000 1.280 154 N HN 0.747 nan 8.380 nan 0.000 0.489 155 Y N 0.692 121.001 120.300 0.015 0.000 2.485 155 Y HA 0.547 5.097 4.550 -0.000 0.000 0.345 155 Y C 0.032 175.956 175.900 0.041 0.000 0.998 155 Y CA -0.625 57.485 58.100 0.016 0.000 1.059 155 Y CB 2.057 40.515 38.460 -0.003 0.000 1.234 155 Y HN 0.470 nan 8.280 nan 0.000 0.461 156 D N -0.751 119.790 120.400 0.236 0.000 2.851 156 D HA 0.291 4.931 4.640 -0.000 0.000 0.339 156 D C -0.954 175.486 176.300 0.234 0.000 1.347 156 D CA -0.438 53.674 54.000 0.186 0.000 0.888 156 D CB 1.554 42.433 40.800 0.132 0.000 1.431 156 D HN 0.544 nan 8.370 nan 0.000 0.509 157 C N 0.572 119.991 119.300 0.198 0.000 2.563 157 C HA 0.633 5.093 4.460 -0.000 0.000 0.307 157 C C 0.370 175.492 174.990 0.220 0.000 1.371 157 C CA -0.426 58.746 59.018 0.257 0.000 1.772 157 C CB -1.831 26.017 27.740 0.180 0.000 2.283 157 C HN 0.475 nan 8.230 nan 0.000 0.570 158 T N -4.052 110.549 114.554 0.079 0.000 3.159 158 T HA 0.341 4.691 4.350 -0.000 0.000 0.343 158 T C -2.276 172.167 174.700 -0.428 0.000 1.364 158 T CA -0.659 61.285 62.100 -0.259 0.000 1.102 158 T CB 2.063 70.863 68.868 -0.115 0.000 1.263 158 T HN -0.133 nan 8.240 nan 0.000 0.477 159 P HA -0.239 nan 4.420 nan 0.000 0.216 159 P C 1.329 178.526 177.300 -0.172 0.000 1.154 159 P CA 1.700 64.516 63.100 -0.473 0.000 0.865 159 P CB 0.146 31.579 31.700 -0.445 0.000 0.789 160 E N 0.050 120.165 120.200 -0.143 0.000 2.409 160 E HA -0.058 4.292 4.350 -0.000 0.000 0.198 160 E C 1.393 177.982 176.600 -0.018 0.000 1.024 160 E CA 0.903 57.267 56.400 -0.059 0.000 0.861 160 E CB -0.668 29.001 29.700 -0.052 0.000 0.788 160 E HN 0.206 nan 8.360 nan 0.000 0.521 161 S N 0.400 116.089 115.700 -0.019 0.000 2.483 161 S HA 0.053 4.523 4.470 -0.000 0.000 0.221 161 S C 1.959 176.594 174.600 0.059 0.000 1.030 161 S CA 0.388 58.600 58.200 0.021 0.000 0.925 161 S CB 0.297 63.511 63.200 0.023 0.000 0.795 161 S HN 0.264 nan 8.310 nan 0.000 0.511 162 S N 2.597 118.340 115.700 0.072 0.000 2.383 162 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 162 S C 1.856 176.600 174.600 0.240 0.000 1.026 162 S CA 1.178 59.446 58.200 0.114 0.000 0.981 162 S CB -0.428 62.816 63.200 0.073 0.000 0.818 162 S HN 0.758 nan 8.310 nan 0.000 0.472 163 I N -0.472 120.238 120.570 0.232 0.000 3.603 163 I HA 0.227 4.396 4.170 -0.000 0.000 0.297 163 I C 2.060 178.356 176.117 0.298 0.000 1.269 163 I CA 0.486 62.024 61.300 0.397 0.000 1.361 163 I CB -0.251 37.868 38.000 0.199 0.000 1.063 163 I HN 0.127 nan 8.210 nan 0.000 0.448 164 E N 3.058 123.340 120.200 0.138 0.000 2.118 164 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 164 E C -0.432 176.191 176.600 0.038 0.000 0.992 164 E CA 1.633 58.073 56.400 0.066 0.000 0.804 164 E CB -0.764 28.953 29.700 0.029 0.000 0.741 164 E HN 0.483 nan 8.360 nan 0.000 0.458 165 P HA -0.052 nan 4.420 nan 0.000 0.241 165 P C -0.318 176.839 177.300 -0.239 0.000 1.191 165 P CA 0.291 63.297 63.100 -0.155 0.000 0.771 165 P CB -0.256 31.301 31.700 -0.239 0.000 0.929 166 F N 1.380 121.332 119.950 0.003 0.000 2.494 166 F HA 0.236 4.763 4.527 -0.000 0.000 0.351 166 F C 1.921 177.705 175.800 -0.026 0.000 1.205 166 F CA -0.276 57.724 58.000 -0.001 0.000 1.125 166 F CB 0.164 39.123 39.000 -0.067 0.000 1.268 166 F HN -0.260 nan 8.300 nan 0.000 0.593 167 R N 1.111 121.661 120.500 0.084 0.000 2.193 167 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 167 R C 1.855 178.190 176.300 0.059 0.000 1.110 167 R CA 1.506 57.638 56.100 0.053 0.000 0.988 167 R CB -0.341 29.977 30.300 0.030 0.000 0.871 167 R HN 0.617 nan 8.270 nan 0.000 0.458 168 V N -1.513 118.458 119.914 0.095 0.000 2.825 168 V HA 0.068 4.188 4.120 -0.000 0.000 0.246 168 V C 1.008 177.119 176.094 0.030 0.000 1.068 168 V CA -0.048 62.296 62.300 0.073 0.000 1.088 168 V CB -0.471 31.418 31.823 0.109 0.000 0.733 168 V HN 0.038 nan 8.190 nan 0.000 0.468 169 L N 3.724 124.943 121.223 -0.007 0.000 2.615 169 L HA 0.229 4.568 4.340 -0.000 0.000 0.271 169 L C 0.947 177.743 176.870 -0.123 0.000 1.183 169 L CA 0.608 55.347 54.840 -0.168 0.000 0.933 169 L CB 0.011 41.800 42.059 -0.450 0.000 1.199 169 L HN 0.642 nan 8.230 nan 0.000 0.487 170 S N 4.336 119.973 115.700 -0.105 0.000 2.563 170 S HA -0.036 4.434 4.470 -0.000 0.000 0.284 170 S C 1.113 175.664 174.600 -0.081 0.000 1.331 170 S CA -0.048 58.110 58.200 -0.069 0.000 1.047 170 S CB 0.519 63.688 63.200 -0.051 0.000 0.859 170 S HN 0.800 nan 8.310 nan 0.000 0.514 171 M N 1.198 120.768 119.600 -0.051 0.000 2.213 171 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 171 M C 1.979 178.251 176.300 -0.046 0.000 1.062 171 M CA 1.704 56.977 55.300 -0.045 0.000 1.105 171 M CB -0.858 31.725 32.600 -0.027 0.000 1.385 171 M HN 0.958 nan 8.290 nan 0.000 0.417 172 E N -1.185 118.991 120.200 -0.040 0.000 2.110 172 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 172 E C 1.727 178.302 176.600 -0.042 0.000 0.988 172 E CA 1.481 57.862 56.400 -0.031 0.000 0.804 172 E CB 0.043 29.731 29.700 -0.021 0.000 0.745 172 E HN 0.544 nan 8.360 nan 0.000 0.458 173 S N 0.137 115.794 115.700 -0.071 0.000 2.362 173 S HA -0.045 4.425 4.470 -0.000 0.000 0.221 173 S C 1.719 176.246 174.600 -0.122 0.000 1.032 173 S CA 0.663 58.802 58.200 -0.102 0.000 0.973 173 S CB 0.011 63.106 63.200 -0.174 0.000 0.849 173 S HN 0.199 nan 8.310 nan 0.000 0.465 174 K N 1.521 121.833 120.400 -0.147 0.000 2.074 174 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 174 K C 2.345 178.907 176.600 -0.064 0.000 1.048 174 K CA 1.293 57.505 56.287 -0.125 0.000 0.926 174 K CB -0.381 32.057 32.500 -0.102 0.000 0.713 174 K HN 0.326 nan 8.250 nan 0.000 0.444 175 A N 1.785 124.576 122.820 -0.049 0.000 1.865 175 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 175 A C 2.145 179.719 177.584 -0.017 0.000 1.191 175 A CA 1.959 53.979 52.037 -0.027 0.000 0.623 175 A CB -0.541 18.446 19.000 -0.021 0.000 0.826 175 A HN 0.179 nan 8.150 nan 0.000 0.444 176 R N 0.147 120.637 120.500 -0.016 0.000 2.103 176 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 176 R C 1.896 178.202 176.300 0.010 0.000 1.142 176 R CA 1.973 58.073 56.100 -0.000 0.000 0.960 176 R CB -0.930 29.371 30.300 0.002 0.000 0.858 176 R HN 0.553 nan 8.270 nan 0.000 0.439 177 L N -0.416 120.810 121.223 0.005 0.000 1.994 177 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 177 L C 2.188 179.063 176.870 0.008 0.000 1.071 177 L CA 0.797 55.648 54.840 0.019 0.000 0.745 177 L CB -0.685 41.393 42.059 0.032 0.000 0.892 177 L HN 0.156 nan 8.230 nan 0.000 0.431 178 L N -0.208 121.012 121.223 -0.007 0.000 2.129 178 L HA -0.248 4.091 4.340 -0.000 0.000 0.212 178 L C 2.836 179.708 176.870 0.003 0.000 1.087 178 L CA 1.812 56.644 54.840 -0.015 0.000 0.757 178 L CB -0.968 41.076 42.059 -0.024 0.000 0.896 178 L HN 0.271 nan 8.230 nan 0.000 0.434 179 S N -1.253 114.454 115.700 0.012 0.000 2.362 179 S HA -0.079 4.391 4.470 -0.000 0.000 0.221 179 S C 2.079 176.705 174.600 0.043 0.000 1.032 179 S CA 0.711 58.925 58.200 0.024 0.000 0.973 179 S CB -0.181 63.031 63.200 0.020 0.000 0.849 179 S HN 0.363 nan 8.310 nan 0.000 0.465 180 L N 1.436 122.687 121.223 0.046 0.000 2.081 180 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 180 L C 2.474 179.404 176.870 0.099 0.000 1.080 180 L CA 1.155 56.036 54.840 0.068 0.000 0.754 180 L CB -0.702 41.394 42.059 0.061 0.000 0.893 180 L HN 0.240 nan 8.230 nan 0.000 0.433 181 V N -0.293 119.666 119.914 0.075 0.000 2.343 181 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 181 V C 2.558 178.744 176.094 0.153 0.000 1.051 181 V CA 1.886 64.248 62.300 0.104 0.000 1.036 181 V CB -0.554 31.289 31.823 0.033 0.000 0.654 181 V HN 0.375 nan 8.190 nan 0.000 0.451 182 K N 0.807 121.263 120.400 0.094 0.000 2.103 182 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 182 K C 1.606 178.266 176.600 0.100 0.000 1.048 182 K CA 1.831 58.169 56.287 0.084 0.000 0.930 182 K CB -0.647 31.882 32.500 0.049 0.000 0.716 182 K HN 0.511 nan 8.250 nan 0.000 0.444 183 D N -0.365 120.099 120.400 0.107 0.000 2.077 183 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 183 D C 0.167 176.539 176.300 0.119 0.000 0.989 183 D CA 0.878 54.935 54.000 0.096 0.000 0.831 183 D CB -0.808 40.050 40.800 0.097 0.000 0.979 183 D HN 0.277 nan 8.370 nan 0.000 0.449 184 Y N 1.806 122.141 120.300 0.057 0.000 2.653 184 Y HA -0.032 4.518 4.550 -0.000 0.000 0.415 184 Y C -0.133 175.813 175.900 0.077 0.000 1.330 184 Y CA -0.463 57.682 58.100 0.075 0.000 1.761 184 Y CB -0.393 38.124 38.460 0.096 0.000 1.196 184 Y HN -0.047 nan 8.280 nan 0.000 0.470 185 A N 4.403 126.994 122.820 -0.381 0.000 2.312 185 A HA 0.671 4.991 4.320 -0.000 0.000 0.326 185 A C 0.993 178.221 177.584 -0.595 0.000 1.172 185 A CA -0.038 51.801 52.037 -0.329 0.000 0.821 185 A CB 0.794 19.699 19.000 -0.158 0.000 1.166 185 A HN 1.682 nan 8.150 nan 0.000 0.493 186 G N 0.520 109.086 108.800 -0.389 0.000 2.198 186 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.156 186 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.156 186 G C 0.451 175.306 174.900 -0.075 0.000 1.012 186 G CA 0.080 45.001 45.100 -0.299 0.000 0.692 186 G HN 1.801 nan 8.290 nan 0.000 0.492 187 L N -0.628 120.618 121.223 0.039 0.000 2.762 187 L HA 0.413 4.753 4.340 -0.000 0.000 0.250 187 L C 1.448 178.443 176.870 0.208 0.000 1.160 187 L CA 1.028 56.084 54.840 0.361 0.000 0.951 187 L CB -0.269 42.040 42.059 0.416 0.000 1.148 187 L HN 0.284 nan 8.230 nan 0.000 0.424 188 N N 0.797 119.549 118.700 0.088 0.000 2.564 188 N HA -0.061 4.679 4.740 -0.000 0.000 0.202 188 N C 0.396 175.871 175.510 -0.058 0.000 1.052 188 N CA -0.195 52.870 53.050 0.024 0.000 0.872 188 N CB 0.143 38.618 38.487 -0.019 0.000 1.303 188 N HN 0.357 nan 8.380 nan 0.000 0.440 189 K N 2.022 122.322 120.400 -0.166 0.000 2.392 189 K HA -0.089 4.231 4.320 -0.000 0.000 0.259 189 K C -0.275 175.947 176.600 -0.630 0.000 1.141 189 K CA 0.294 56.290 56.287 -0.486 0.000 1.208 189 K CB 0.013 32.095 32.500 -0.697 0.000 0.786 189 K HN 0.228 nan 8.250 nan 0.000 0.498 190 V N 4.011 123.649 119.914 -0.460 0.000 2.328 190 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 190 V C -0.232 175.686 176.094 -0.293 0.000 1.021 190 V CA -0.971 61.188 62.300 -0.236 0.000 0.838 190 V CB 0.557 32.331 31.823 -0.082 0.000 0.999 190 V HN 0.574 nan 8.190 nan 0.000 0.447 191 W N 4.256 125.549 121.300 -0.012 0.000 2.446 191 W HA 0.387 5.047 4.660 -0.000 0.000 0.316 191 W C 0.279 176.787 176.519 -0.018 0.000 1.376 191 W CA -0.437 56.903 57.345 -0.008 0.000 1.300 191 W CB 0.891 30.351 29.460 0.000 0.000 1.351 191 W HN 0.605 nan 8.180 nan 0.000 0.530 192 K N 2.630 123.087 120.400 0.094 0.000 2.265 192 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 192 K C -0.228 176.415 176.600 0.071 0.000 0.994 192 K CA -0.488 55.834 56.287 0.058 0.000 0.860 192 K CB 2.112 34.615 32.500 0.004 0.000 1.099 192 K HN 0.112 nan 8.250 nan 0.000 0.448 193 V N 0.928 120.880 119.914 0.064 0.000 3.181 193 V HA 0.402 4.522 4.120 -0.000 0.000 0.314 193 V C -0.565 175.546 176.094 0.029 0.000 1.173 193 V CA -0.886 61.445 62.300 0.050 0.000 1.052 193 V CB 2.352 34.206 31.823 0.052 0.000 1.123 193 V HN 0.756 nan 8.190 nan 0.000 0.454 194 S N -0.152 115.561 115.700 0.022 0.000 2.566 194 S HA 0.327 4.797 4.470 -0.000 0.000 0.324 194 S C 0.576 175.182 174.600 0.011 0.000 1.081 194 S CA -0.504 57.705 58.200 0.015 0.000 1.105 194 S CB 1.357 64.565 63.200 0.013 0.000 0.981 194 S HN 0.782 nan 8.310 nan 0.000 0.464 195 E N 2.442 122.647 120.200 0.009 0.000 2.335 195 E HA -0.347 4.003 4.350 -0.000 0.000 0.236 195 E C 0.951 177.553 176.600 0.003 0.000 1.103 195 E CA 2.327 58.730 56.400 0.005 0.000 1.010 195 E CB -0.011 29.695 29.700 0.010 0.000 0.859 195 E HN 0.646 nan 8.360 nan 0.000 0.473 196 D N -0.862 119.542 120.400 0.007 0.000 2.123 196 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 196 D C 1.958 178.261 176.300 0.006 0.000 0.992 196 D CA 1.893 55.897 54.000 0.007 0.000 0.833 196 D CB -0.164 40.641 40.800 0.008 0.000 0.954 196 D HN 0.379 nan 8.370 nan 0.000 0.455 197 K N -0.135 120.270 120.400 0.007 0.000 2.314 197 K HA 0.020 4.339 4.320 -0.000 0.000 0.198 197 K C 1.884 178.488 176.600 0.006 0.000 1.045 197 K CA 0.227 56.519 56.287 0.008 0.000 0.988 197 K CB -0.257 32.250 32.500 0.011 0.000 0.783 197 K HN -0.050 nan 8.250 nan 0.000 0.484 198 L N 1.263 122.487 121.223 0.002 0.000 2.072 198 L HA 0.168 4.508 4.340 -0.000 0.000 0.205 198 L C 2.311 179.168 176.870 -0.021 0.000 1.079 198 L CA 1.842 56.677 54.840 -0.007 0.000 0.752 198 L CB -0.761 41.293 42.059 -0.009 0.000 0.906 198 L HN 0.346 nan 8.230 nan 0.000 0.436 199 A N -1.360 121.448 122.820 -0.020 0.000 2.121 199 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 199 A C 2.253 179.830 177.584 -0.011 0.000 1.154 199 A CA 1.391 53.412 52.037 -0.028 0.000 0.679 199 A CB -0.367 18.622 19.000 -0.018 0.000 0.795 199 A HN 0.470 nan 8.150 nan 0.000 0.458 200 K N -0.815 119.586 120.400 0.000 0.000 2.202 200 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 200 K C 1.725 178.336 176.600 0.018 0.000 1.051 200 K CA 0.950 57.243 56.287 0.011 0.000 0.977 200 K CB -0.014 32.493 32.500 0.012 0.000 0.792 200 K HN 0.268 nan 8.250 nan 0.000 0.469 201 V N 1.974 121.898 119.914 0.015 0.000 2.427 201 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 201 V C 2.099 178.217 176.094 0.040 0.000 1.051 201 V CA 1.478 63.794 62.300 0.026 0.000 1.048 201 V CB -0.418 31.418 31.823 0.022 0.000 0.666 201 V HN 0.257 nan 8.190 nan 0.000 0.456 202 L N -0.591 120.642 121.223 0.016 0.000 2.217 202 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 202 L C 2.339 179.266 176.870 0.094 0.000 1.107 202 L CA 0.876 55.729 54.840 0.022 0.000 0.783 202 L CB -0.403 41.564 42.059 -0.153 0.000 0.919 202 L HN 0.358 nan 8.230 nan 0.000 0.442 203 L N -1.168 120.088 121.223 0.055 0.000 2.179 203 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 203 L C 2.559 179.477 176.870 0.079 0.000 1.096 203 L CA 1.510 56.395 54.840 0.074 0.000 0.779 203 L CB -0.345 41.739 42.059 0.041 0.000 0.922 203 L HN 0.060 nan 8.230 nan 0.000 0.443 204 S N -1.232 114.506 115.700 0.063 0.000 2.423 204 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 204 S C 1.980 176.612 174.600 0.054 0.000 1.014 204 S CA 1.574 59.804 58.200 0.051 0.000 0.965 204 S CB -0.612 62.614 63.200 0.042 0.000 0.785 204 S HN 0.785 nan 8.310 nan 0.000 0.495 205 T N -1.270 113.335 114.554 0.084 0.000 3.023 205 T HA 0.319 4.668 4.350 -0.000 0.000 0.266 205 T C 1.775 176.480 174.700 0.008 0.000 1.093 205 T CA 0.861 62.995 62.100 0.058 0.000 1.129 205 T CB -0.351 68.570 68.868 0.088 0.000 0.899 205 T HN 0.355 nan 8.240 nan 0.000 0.491 206 A N 1.383 124.230 122.820 0.046 0.000 1.843 206 A HA 0.214 4.534 4.320 -0.000 0.000 0.213 206 A C 2.560 180.139 177.584 -0.008 0.000 1.202 206 A CA 1.137 53.173 52.037 -0.002 0.000 0.607 206 A CB -1.097 17.948 19.000 0.075 0.000 0.847 206 A HN 0.327 nan 8.150 nan 0.000 0.445 207 V N 1.575 121.499 119.914 0.016 0.000 2.252 207 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 207 V C 1.416 177.507 176.094 -0.005 0.000 1.056 207 V CA 2.078 64.383 62.300 0.009 0.000 1.022 207 V CB -0.874 30.960 31.823 0.017 0.000 0.641 207 V HN 0.552 nan 8.190 nan 0.000 0.445 208 N N 0.934 119.632 118.700 -0.003 0.000 2.482 208 N HA 0.017 4.756 4.740 -0.000 0.000 0.220 208 N C 0.555 176.047 175.510 -0.030 0.000 1.255 208 N CA 0.337 53.381 53.050 -0.010 0.000 0.850 208 N CB -0.153 38.335 38.487 0.001 0.000 1.127 208 N HN 0.581 nan 8.380 nan 0.000 0.475 209 N N -0.343 118.330 118.700 -0.046 0.000 1.872 209 N HA 0.023 4.762 4.740 -0.000 0.000 0.223 209 N C 1.487 176.948 175.510 -0.081 0.000 1.424 209 N CA 0.108 53.113 53.050 -0.076 0.000 0.710 209 N CB 0.308 38.728 38.487 -0.110 0.000 1.074 209 N HN 0.245 nan 8.380 nan 0.000 0.544 210 M N -0.854 118.713 119.600 -0.056 0.000 2.213 210 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 210 M C 0.829 177.102 176.300 -0.046 0.000 1.062 210 M CA 1.503 56.774 55.300 -0.047 0.000 1.105 210 M CB -0.316 32.269 32.600 -0.025 0.000 1.385 210 M HN -0.146 nan 8.290 nan 0.000 0.417 211 L N 0.981 122.179 121.223 -0.043 0.000 2.418 211 L HA 0.240 4.579 4.340 -0.000 0.000 0.218 211 L C 0.862 177.703 176.870 -0.049 0.000 1.125 211 L CA 0.335 55.152 54.840 -0.038 0.000 0.835 211 L CB -1.285 40.757 42.059 -0.029 0.000 0.953 211 L HN 0.427 nan 8.230 nan 0.000 0.454 212 L N 0.893 122.075 121.223 -0.068 0.000 2.559 212 L HA 0.089 4.429 4.340 -0.000 0.000 0.274 212 L C 0.498 177.316 176.870 -0.087 0.000 1.205 212 L CA 0.498 55.288 54.840 -0.083 0.000 0.907 212 L CB 0.057 42.049 42.059 -0.112 0.000 1.153 212 L HN 0.086 nan 8.230 nan 0.000 0.490 213 R N 2.958 123.416 120.500 -0.070 0.000 2.643 213 R HA 0.365 4.705 4.340 -0.000 0.000 0.272 213 R C -0.282 175.978 176.300 -0.066 0.000 0.995 213 R CA -0.503 55.562 56.100 -0.058 0.000 1.032 213 R CB 0.837 31.116 30.300 -0.034 0.000 1.126 213 R HN 0.812 nan 8.270 nan 0.000 0.505 214 D N 0.954 121.325 120.400 -0.048 0.000 2.708 214 D HA -0.229 4.411 4.640 -0.000 0.000 0.236 214 D C 0.930 177.175 176.300 -0.092 0.000 1.146 214 D CA 0.838 54.817 54.000 -0.035 0.000 0.662 214 D CB -0.538 40.252 40.800 -0.016 0.000 1.059 214 D HN 0.605 nan 8.370 nan 0.000 0.428 215 R N -0.492 119.895 120.500 -0.187 0.000 2.097 215 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 215 R C 1.944 177.971 176.300 -0.455 0.000 1.135 215 R CA 2.113 57.977 56.100 -0.393 0.000 0.934 215 R CB -0.336 29.616 30.300 -0.581 0.000 0.846 215 R HN 0.410 nan 8.270 nan 0.000 0.431 216 W N 0.760 122.044 121.300 -0.027 0.000 2.595 216 W HA -0.055 4.605 4.660 -0.000 0.000 0.257 216 W C 1.738 178.248 176.519 -0.015 0.000 1.267 216 W CA 0.083 57.414 57.345 -0.023 0.000 1.300 216 W CB 0.185 29.632 29.460 -0.021 0.000 1.120 216 W HN 0.246 nan 8.180 nan 0.000 0.618 217 D N -0.345 120.120 120.400 0.108 0.000 2.183 217 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 217 D C 2.297 178.617 176.300 0.034 0.000 0.962 217 D CA 1.036 55.080 54.000 0.074 0.000 0.849 217 D CB -0.485 40.343 40.800 0.046 0.000 0.978 217 D HN 0.009 nan 8.370 nan 0.000 0.488 218 V N 1.096 121.002 119.914 -0.015 0.000 2.261 218 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 218 V C 2.664 178.752 176.094 -0.010 0.000 1.047 218 V CA 1.106 63.387 62.300 -0.032 0.000 1.015 218 V CB -0.488 31.288 31.823 -0.079 0.000 0.642 218 V HN 0.035 nan 8.190 nan 0.000 0.446 219 V N 0.365 120.267 119.914 -0.020 0.000 2.720 219 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 219 V C 2.578 178.733 176.094 0.102 0.000 1.082 219 V CA 1.654 63.979 62.300 0.041 0.000 1.101 219 V CB -1.186 30.674 31.823 0.062 0.000 0.693 219 V HN 0.550 nan 8.190 nan 0.000 0.479 220 A N 1.460 124.346 122.820 0.110 0.000 1.855 220 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 220 A C 2.325 179.947 177.584 0.063 0.000 1.191 220 A CA 1.977 54.072 52.037 0.098 0.000 0.613 220 A CB -0.414 18.642 19.000 0.093 0.000 0.829 220 A HN 0.669 nan 8.150 nan 0.000 0.442 221 K N -1.380 119.048 120.400 0.047 0.000 2.217 221 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 221 K C 1.771 178.393 176.600 0.037 0.000 1.051 221 K CA 0.819 57.127 56.287 0.035 0.000 0.952 221 K CB -0.214 32.300 32.500 0.023 0.000 0.736 221 K HN 0.189 nan 8.250 nan 0.000 0.453 222 R N 1.276 121.800 120.500 0.039 0.000 2.115 222 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 222 R C 2.339 178.685 176.300 0.076 0.000 1.111 222 R CA 1.016 57.144 56.100 0.046 0.000 0.976 222 R CB -0.552 29.772 30.300 0.039 0.000 0.870 222 R HN 0.355 nan 8.270 nan 0.000 0.445 223 R N 0.474 121.020 120.500 0.076 0.000 2.070 223 R HA -0.039 4.301 4.340 -0.000 0.000 0.233 223 R C 2.301 178.644 176.300 0.071 0.000 1.137 223 R CA 1.062 57.209 56.100 0.078 0.000 0.945 223 R CB -0.035 30.303 30.300 0.063 0.000 0.845 223 R HN -0.007 nan 8.270 nan 0.000 0.430 224 R N 0.514 121.047 120.500 0.055 0.000 2.096 224 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 224 R C 1.938 178.275 176.300 0.060 0.000 1.127 224 R CA 1.102 57.230 56.100 0.048 0.000 0.968 224 R CB -0.204 30.117 30.300 0.035 0.000 0.861 224 R HN 0.279 nan 8.270 nan 0.000 0.440 225 E N 0.097 120.333 120.200 0.059 0.000 2.106 225 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 225 E C 1.692 178.345 176.600 0.088 0.000 0.984 225 E CA 1.081 57.508 56.400 0.046 0.000 0.806 225 E CB -0.080 29.630 29.700 0.016 0.000 0.750 225 E HN 0.249 nan 8.360 nan 0.000 0.458 226 A N -0.294 122.636 122.820 0.184 0.000 2.168 226 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 226 A C 1.741 179.635 177.584 0.517 0.000 1.152 226 A CA 1.493 53.786 52.037 0.427 0.000 0.716 226 A CB -0.240 19.097 19.000 0.561 0.000 0.794 226 A HN 0.318 nan 8.150 nan 0.000 0.465 227 G N -1.242 107.717 108.800 0.264 0.000 2.176 227 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.232 227 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.232 227 G C 0.199 175.149 174.900 0.083 0.000 0.986 227 G CA 0.043 45.269 45.100 0.209 0.000 0.643 227 G HN 0.487 nan 8.290 nan 0.000 0.522 228 I N 1.794 122.361 120.570 -0.005 0.000 2.352 228 I HA 0.169 4.339 4.170 -0.000 0.000 0.303 228 I C 1.669 177.740 176.117 -0.075 0.000 1.194 228 I CA -0.078 61.106 61.300 -0.193 0.000 1.518 228 I CB 0.497 38.351 38.000 -0.244 0.000 1.489 228 I HN 0.159 nan 8.210 nan 0.000 0.702 229 M N 2.735 122.304 119.600 -0.052 0.000 2.545 229 M HA 0.132 4.612 4.480 -0.000 0.000 0.264 229 M C 1.459 177.740 176.300 -0.033 0.000 1.155 229 M CA 0.418 55.705 55.300 -0.022 0.000 1.162 229 M CB -0.117 32.482 32.600 -0.002 0.000 1.330 229 M HN 0.587 nan 8.290 nan 0.000 0.479 230 G N 2.319 111.087 108.800 -0.054 0.000 2.741 230 G HA2 0.064 4.024 3.960 -0.000 0.000 0.341 230 G HA3 0.064 4.024 3.960 -0.000 0.000 0.341 230 G C -0.085 174.798 174.900 -0.028 0.000 0.174 230 G CA 1.686 46.757 45.100 -0.048 0.000 1.200 230 G HN 1.145 nan 8.290 nan 0.000 0.461 231 H N 0.000 119.060 119.070 -0.017 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 231 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496