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 1vr6_1_D DATA FIRST_RESID -2 DATA SEQUENCE HHHMIVVLKP GSTEEDIRKV VKLAESYNLK CHISKGQERT VIGIIGDDRY DATA SEQUENCE VVADKFESLD CVESVVRVLK PYKLVSREFH PEDTVIDLGD VKIGNGYFTI DATA SEQUENCE IAGPCSVEGR EMLMETAHFL SELGVKVLRG GAYKPRTSPX SFQGLGEKGL DATA SEQUENCE EYLREAADKY GMYVVTEALG EDDLPKVAEY ADIIQIGARN AQNFRLLSKA DATA SEQUENCE GSYNKPVLLK RGFMNTIEEF LLSAEYIANS GNTKIILCER GIRTFEKATR DATA SEQUENCE NTLDISAVPI IRKESHLPIL VDPSHSGGRR DLVIPLSRAA IAVGAHGIIV DATA SEQUENCE EVHPEPEKAL SDGKQSLDFE LFKELVQEMK KLADALGVKV N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.091 175.328 -0.395 0.000 0.993 -2 H CA 0.000 55.946 56.048 -0.170 0.000 1.023 -2 H CB 0.000 29.717 29.762 -0.075 0.000 1.292 -1 H N 3.142 121.891 119.070 -0.535 0.000 2.717 -1 H HA 0.324 4.877 4.556 -0.004 0.000 0.366 -1 H C -0.893 174.169 175.328 -0.444 0.000 1.132 -1 H CA -0.549 55.294 56.048 -0.341 0.000 1.180 -1 H CB 2.153 31.813 29.762 -0.170 0.000 1.678 -1 H HN 0.690 nan 8.280 nan 0.000 0.537 0 H N 2.438 121.404 119.070 -0.174 0.000 3.172 0 H HA 0.367 4.920 4.556 -0.005 0.000 0.322 0 H C -1.104 174.182 175.328 -0.069 0.000 1.003 0 H CA -0.439 55.540 56.048 -0.116 0.000 1.466 0 H CB 0.847 30.569 29.762 -0.067 0.000 1.673 0 H HN 0.432 nan 8.280 nan 0.000 0.512 1 M N 4.684 124.367 119.600 0.139 0.000 2.530 1 M HA 0.405 4.883 4.480 -0.005 0.000 0.307 1 M C -1.173 175.131 176.300 0.006 0.000 1.161 1 M CA -1.136 54.169 55.300 0.008 0.000 0.903 1 M CB 2.410 34.934 32.600 -0.127 0.000 1.711 1 M HN 0.385 nan 8.290 nan 0.000 0.451 2 I N 2.944 123.496 120.570 -0.031 0.000 2.362 2 I HA 0.395 4.562 4.170 -0.005 0.000 0.289 2 I C -0.479 175.594 176.117 -0.073 0.000 0.994 2 I CA -0.799 60.480 61.300 -0.035 0.000 1.158 2 I CB 1.233 39.225 38.000 -0.013 0.000 1.315 2 I HN 0.329 nan 8.210 nan 0.000 0.451 3 V N 7.195 127.046 119.914 -0.104 0.000 2.370 3 V HA 0.373 4.491 4.120 -0.005 0.000 0.279 3 V C 0.223 176.294 176.094 -0.039 0.000 1.029 3 V CA -0.670 61.573 62.300 -0.096 0.000 0.870 3 V CB 2.009 33.733 31.823 -0.164 0.000 0.984 3 V HN 0.433 nan 8.190 nan 0.000 0.451 4 V N 6.746 126.651 119.914 -0.015 0.000 2.394 4 V HA 0.441 4.558 4.120 -0.005 0.000 0.282 4 V C 0.099 176.198 176.094 0.009 0.000 1.031 4 V CA -0.504 61.794 62.300 -0.003 0.000 0.881 4 V CB 1.476 33.299 31.823 0.000 0.000 0.982 4 V HN 0.612 nan 8.190 nan 0.000 0.451 5 L N 3.920 125.149 121.223 0.009 0.000 2.379 5 L HA 0.497 4.834 4.340 -0.005 0.000 0.269 5 L C 0.584 177.462 176.870 0.013 0.000 1.084 5 L CA -0.782 54.067 54.840 0.016 0.000 0.802 5 L CB 0.891 42.958 42.059 0.014 0.000 1.175 5 L HN 0.548 nan 8.230 nan 0.000 0.448 6 K N 2.033 122.443 120.400 0.016 0.000 2.380 6 K HA 0.151 4.468 4.320 -0.005 0.000 0.267 6 K C -2.215 174.391 176.600 0.010 0.000 0.990 6 K CA -1.400 54.895 56.287 0.014 0.000 0.946 6 K CB 0.106 32.615 32.500 0.015 0.000 0.937 6 K HN 0.323 nan 8.250 nan 0.000 0.491 7 P HA -0.070 nan 4.420 nan 0.000 0.265 7 P C 0.387 177.690 177.300 0.006 0.000 1.193 7 P CA 0.564 63.668 63.100 0.006 0.000 0.765 7 P CB 0.453 32.156 31.700 0.006 0.000 0.823 8 G N 1.700 110.503 108.800 0.004 0.000 2.136 8 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.242 8 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.242 8 G C 0.278 175.180 174.900 0.005 0.000 0.989 8 G CA -0.105 44.998 45.100 0.004 0.000 0.682 8 G HN 0.591 nan 8.290 nan 0.000 0.522 9 S N 0.766 116.470 115.700 0.005 0.000 2.572 9 S HA 0.563 5.030 4.470 -0.005 0.000 0.279 9 S C 1.031 175.633 174.600 0.004 0.000 1.341 9 S CA 0.515 58.719 58.200 0.007 0.000 1.043 9 S CB 1.072 64.277 63.200 0.009 0.000 0.887 9 S HN 1.097 nan 8.310 nan 0.000 0.516 10 T N -0.538 114.019 114.554 0.005 0.000 2.884 10 T HA 0.620 4.967 4.350 -0.005 0.000 0.277 10 T C 1.423 176.124 174.700 0.002 0.000 0.976 10 T CA -0.223 61.878 62.100 0.003 0.000 0.956 10 T CB 0.536 69.406 68.868 0.003 0.000 1.113 10 T HN 0.569 nan 8.240 nan 0.000 0.554 11 E N -0.426 119.774 120.200 0.000 0.000 2.204 11 E HA 0.023 4.371 4.350 -0.005 0.000 0.194 11 E C 2.289 178.891 176.600 0.002 0.000 0.989 11 E CA 1.831 58.231 56.400 -0.000 0.000 0.824 11 E CB -1.712 27.987 29.700 -0.002 0.000 0.756 11 E HN 0.938 nan 8.360 nan 0.000 0.477 12 E N 1.817 122.019 120.200 0.003 0.000 2.051 12 E HA -0.241 4.106 4.350 -0.005 0.000 0.192 12 E C 1.969 178.573 176.600 0.008 0.000 0.991 12 E CA 1.348 57.750 56.400 0.003 0.000 0.799 12 E CB -0.739 28.962 29.700 0.002 0.000 0.748 12 E HN 0.664 nan 8.360 nan 0.000 0.449 13 D N 0.199 120.605 120.400 0.010 0.000 2.097 13 D HA -0.085 4.552 4.640 -0.005 0.000 0.195 13 D C 2.125 178.440 176.300 0.026 0.000 0.989 13 D CA 1.278 55.289 54.000 0.018 0.000 0.827 13 D CB -0.245 40.566 40.800 0.018 0.000 0.966 13 D HN 0.505 nan 8.370 nan 0.000 0.456 14 I N 1.000 121.581 120.570 0.018 0.000 2.226 14 I HA -0.308 3.860 4.170 -0.005 0.000 0.245 14 I C 3.089 179.221 176.117 0.025 0.000 1.100 14 I CA 1.547 62.858 61.300 0.019 0.000 1.374 14 I CB -0.317 37.684 38.000 0.003 0.000 1.057 14 I HN -0.016 nan 8.210 nan 0.000 0.413 15 R N 1.344 121.854 120.500 0.017 0.000 2.073 15 R HA -0.186 4.151 4.340 -0.005 0.000 0.234 15 R C 2.106 178.418 176.300 0.020 0.000 1.134 15 R CA 1.885 57.994 56.100 0.015 0.000 0.952 15 R CB -1.371 28.933 30.300 0.006 0.000 0.850 15 R HN 0.393 nan 8.270 nan 0.000 0.433 16 K N 0.026 120.438 120.400 0.020 0.000 2.074 16 K HA -0.113 4.205 4.320 -0.005 0.000 0.209 16 K C 2.204 178.832 176.600 0.047 0.000 1.048 16 K CA 1.654 57.952 56.287 0.017 0.000 0.926 16 K CB -0.415 32.094 32.500 0.015 0.000 0.713 16 K HN 0.248 nan 8.250 nan 0.000 0.444 17 V N 0.684 120.654 119.914 0.094 0.000 2.323 17 V HA -0.192 3.925 4.120 -0.005 0.000 0.244 17 V C 2.237 178.459 176.094 0.214 0.000 1.041 17 V CA 1.378 63.801 62.300 0.205 0.000 1.025 17 V CB -0.196 31.740 31.823 0.188 0.000 0.656 17 V HN 0.083 nan 8.190 nan 0.000 0.451 18 V N -0.084 119.898 119.914 0.113 0.000 2.343 18 V HA -0.296 3.822 4.120 -0.005 0.000 0.247 18 V C 2.395 178.530 176.094 0.067 0.000 1.051 18 V CA 2.345 64.697 62.300 0.087 0.000 1.036 18 V CB -0.674 31.176 31.823 0.044 0.000 0.654 18 V HN 0.526 nan 8.190 nan 0.000 0.451 19 K N -0.226 120.194 120.400 0.034 0.000 2.009 19 K HA -0.243 4.075 4.320 -0.005 0.000 0.210 19 K C 2.160 178.741 176.600 -0.032 0.000 1.049 19 K CA 1.939 58.222 56.287 -0.006 0.000 0.929 19 K CB -0.393 32.093 32.500 -0.023 0.000 0.714 19 K HN 0.300 nan 8.250 nan 0.000 0.440 20 L N 0.939 122.140 121.223 -0.036 0.000 2.013 20 L HA -0.181 4.156 4.340 -0.005 0.000 0.212 20 L C 2.163 179.033 176.870 0.001 0.000 1.073 20 L CA 2.306 57.073 54.840 -0.121 0.000 0.753 20 L CB -0.936 40.987 42.059 -0.227 0.000 0.890 20 L HN 0.280 nan 8.230 nan 0.000 0.432 21 A N -0.865 122.099 122.820 0.241 0.000 1.877 21 A HA -0.214 4.103 4.320 -0.005 0.000 0.216 21 A C 2.137 179.821 177.584 0.166 0.000 1.186 21 A CA 1.813 54.062 52.037 0.352 0.000 0.620 21 A CB -0.651 18.525 19.000 0.293 0.000 0.822 21 A HN 0.643 nan 8.150 nan 0.000 0.443 22 E N 0.244 120.491 120.200 0.078 0.000 2.150 22 E HA -0.135 4.212 4.350 -0.005 0.000 0.193 22 E C 2.257 178.847 176.600 -0.015 0.000 0.985 22 E CA 1.236 57.656 56.400 0.033 0.000 0.814 22 E CB -0.241 29.469 29.700 0.017 0.000 0.752 22 E HN 0.785 nan 8.360 nan 0.000 0.466 23 S N 0.213 115.855 115.700 -0.097 0.000 2.447 23 S HA -0.145 4.322 4.470 -0.005 0.000 0.233 23 S C 1.347 175.778 174.600 -0.283 0.000 1.006 23 S CA 0.679 58.742 58.200 -0.228 0.000 0.957 23 S CB -0.237 62.740 63.200 -0.372 0.000 0.773 23 S HN 0.230 nan 8.310 nan 0.000 0.507 24 Y N 1.544 121.842 120.300 -0.002 0.000 2.571 24 Y HA 0.420 4.967 4.550 -0.005 0.000 0.275 24 Y C 0.852 176.759 175.900 0.012 0.000 1.179 24 Y CA -1.153 56.944 58.100 -0.006 0.000 1.242 24 Y CB -0.673 37.774 38.460 -0.021 0.000 1.126 24 Y HN 0.240 nan 8.280 nan 0.000 0.524 25 N N -0.102 118.674 118.700 0.127 0.000 2.829 25 N HA -0.186 4.551 4.740 -0.005 0.000 0.250 25 N C -1.171 174.396 175.510 0.095 0.000 1.090 25 N CA 0.566 53.673 53.050 0.095 0.000 0.781 25 N CB -1.360 37.186 38.487 0.098 0.000 1.124 25 N HN 0.276 nan 8.380 nan 0.000 0.559 26 L N -0.202 121.086 121.223 0.108 0.000 2.334 26 L HA 0.447 4.784 4.340 -0.005 0.000 0.275 26 L C 0.726 177.632 176.870 0.060 0.000 1.036 26 L CA -0.668 54.222 54.840 0.082 0.000 0.807 26 L CB 1.491 43.609 42.059 0.098 0.000 1.231 26 L HN -0.058 nan 8.230 nan 0.000 0.438 27 K N 0.888 121.308 120.400 0.033 0.000 2.123 27 K HA 0.579 4.896 4.320 -0.005 0.000 0.259 27 K C -1.277 175.335 176.600 0.021 0.000 0.960 27 K CA -0.542 55.762 56.287 0.028 0.000 0.872 27 K CB 1.822 34.335 32.500 0.021 0.000 1.079 27 K HN 0.534 nan 8.250 nan 0.000 0.440 28 C N 1.371 120.694 119.300 0.037 0.000 2.507 28 C HA 0.393 4.850 4.460 -0.005 0.000 0.319 28 C C -0.679 174.366 174.990 0.092 0.000 1.208 28 C CA -0.769 58.275 59.018 0.042 0.000 1.619 28 C CB 0.422 28.180 27.740 0.029 0.000 2.230 28 C HN 0.858 nan 8.230 nan 0.000 0.492 29 H N 1.851 120.915 119.070 -0.011 0.000 2.658 29 H HA 0.682 5.235 4.556 -0.005 0.000 0.337 29 H C -1.022 174.306 175.328 0.000 0.000 1.009 29 H CA -0.433 55.614 56.048 -0.001 0.000 1.231 29 H CB 0.589 30.352 29.762 0.003 0.000 1.508 29 H HN 0.616 nan 8.280 nan 0.000 0.517 30 I N 4.061 124.327 120.570 -0.508 0.000 2.336 30 I HA 0.222 4.389 4.170 -0.005 0.000 0.292 30 I C -0.063 175.739 176.117 -0.526 0.000 0.991 30 I CA -0.556 60.522 61.300 -0.369 0.000 1.227 30 I CB 1.558 39.446 38.000 -0.187 0.000 1.366 30 I HN 0.492 nan 8.210 nan 0.000 0.466 31 S N 6.562 122.090 115.700 -0.288 0.000 2.566 31 S HA 0.370 4.837 4.470 -0.005 0.000 0.324 31 S C -0.445 174.107 174.600 -0.079 0.000 1.081 31 S CA -0.797 57.310 58.200 -0.155 0.000 1.105 31 S CB 0.428 63.601 63.200 -0.044 0.000 0.981 31 S HN 0.501 nan 8.310 nan 0.000 0.464 32 K N 3.824 124.188 120.400 -0.061 0.000 2.257 32 K HA 0.355 4.673 4.320 -0.005 0.000 0.270 32 K C 0.673 177.262 176.600 -0.017 0.000 1.098 32 K CA -0.412 55.854 56.287 -0.035 0.000 0.943 32 K CB 0.958 33.439 32.500 -0.031 0.000 1.316 32 K HN 0.696 nan 8.250 nan 0.000 0.447 33 G N 1.360 110.154 108.800 -0.011 0.000 2.537 33 G HA2 -0.025 3.933 3.960 -0.005 0.000 0.273 33 G HA3 -0.025 3.933 3.960 -0.005 0.000 0.273 33 G C 0.548 175.447 174.900 -0.002 0.000 1.189 33 G CA -0.358 44.741 45.100 -0.002 0.000 0.881 33 G HN 0.629 nan 8.290 nan 0.000 0.535 34 Q N -0.538 119.263 119.800 0.001 0.000 2.152 34 Q HA -0.146 4.192 4.340 -0.005 0.000 0.206 34 Q C 2.059 178.060 176.000 0.001 0.000 0.985 34 Q CA 1.975 57.779 55.803 0.002 0.000 0.863 34 Q CB 0.129 28.869 28.738 0.003 0.000 0.904 34 Q HN 0.769 nan 8.270 nan 0.000 0.422 35 E N -0.981 119.220 120.200 0.002 0.000 2.256 35 E HA 0.106 4.453 4.350 -0.005 0.000 0.198 35 E C 0.222 176.823 176.600 0.002 0.000 0.908 35 E CA 0.093 56.494 56.400 0.002 0.000 0.915 35 E CB 0.726 30.428 29.700 0.004 0.000 0.890 35 E HN 0.011 nan 8.360 nan 0.000 0.484 36 R N 0.779 121.279 120.500 0.001 0.000 2.807 36 R HA 0.416 4.753 4.340 -0.005 0.000 0.276 36 R C -0.734 175.563 176.300 -0.005 0.000 0.979 36 R CA -0.409 55.691 56.100 -0.000 0.000 0.928 36 R CB 1.783 32.084 30.300 0.001 0.000 1.191 36 R HN -0.085 nan 8.270 nan 0.000 0.471 37 T N 1.446 115.995 114.554 -0.007 0.000 2.767 37 T HA 0.416 4.763 4.350 -0.005 0.000 0.288 37 T C -0.119 174.572 174.700 -0.016 0.000 0.963 37 T CA -0.373 61.717 62.100 -0.016 0.000 1.019 37 T CB 1.101 69.959 68.868 -0.017 0.000 0.923 37 T HN 0.124 nan 8.240 nan 0.000 0.468 38 V N 4.989 124.889 119.914 -0.025 0.000 2.604 38 V HA 0.564 4.681 4.120 -0.005 0.000 0.305 38 V C -0.366 175.706 176.094 -0.037 0.000 1.043 38 V CA -0.860 61.428 62.300 -0.020 0.000 0.888 38 V CB 1.870 33.691 31.823 -0.004 0.000 0.995 38 V HN 0.787 nan 8.190 nan 0.000 0.429 39 I N 3.335 123.885 120.570 -0.034 0.000 2.439 39 I HA 0.499 4.667 4.170 -0.005 0.000 0.283 39 I C 0.698 176.799 176.117 -0.027 0.000 1.023 39 I CA -0.378 60.897 61.300 -0.042 0.000 1.100 39 I CB 1.836 39.807 38.000 -0.048 0.000 1.238 39 I HN 0.735 nan 8.210 nan 0.000 0.445 40 G N 7.336 116.157 108.800 0.035 0.000 2.355 40 G HA2 0.642 4.599 3.960 -0.005 0.000 0.276 40 G HA3 0.642 4.599 3.960 -0.005 0.000 0.276 40 G C -0.552 174.355 174.900 0.010 0.000 1.198 40 G CA -0.201 44.939 45.100 0.067 0.000 0.876 40 G HN 0.515 nan 8.290 nan 0.000 0.478 41 I N 2.415 122.959 120.570 -0.043 0.000 2.436 41 I HA 0.498 4.665 4.170 -0.005 0.000 0.289 41 I C -0.506 175.536 176.117 -0.125 0.000 1.010 41 I CA -0.655 60.589 61.300 -0.094 0.000 1.098 41 I CB 2.027 39.905 38.000 -0.202 0.000 1.266 41 I HN 0.364 nan 8.210 nan 0.000 0.434 42 I N 4.996 125.483 120.570 -0.139 0.000 2.722 42 I HA 0.887 5.054 4.170 -0.005 0.000 0.295 42 I C -0.560 175.497 176.117 -0.100 0.000 1.161 42 I CA 0.039 61.201 61.300 -0.231 0.000 1.032 42 I CB 2.193 39.962 38.000 -0.384 0.000 1.244 42 I HN 0.711 nan 8.210 nan 0.000 0.421 43 G N 4.710 113.440 108.800 -0.116 0.000 2.352 43 G HA2 0.177 4.134 3.960 -0.005 0.000 0.302 43 G HA3 0.177 4.134 3.960 -0.005 0.000 0.302 43 G C -2.429 172.539 174.900 0.114 0.000 1.370 43 G CA -0.864 44.263 45.100 0.045 0.000 0.918 43 G HN 0.495 nan 8.290 nan 0.000 0.610 44 D N 0.887 121.400 120.400 0.189 0.000 2.233 44 D HA 0.640 5.278 4.640 -0.005 0.000 0.240 44 D C -0.622 175.799 176.300 0.203 0.000 1.074 44 D CA 0.275 54.401 54.000 0.211 0.000 0.838 44 D CB 2.112 43.016 40.800 0.173 0.000 1.124 44 D HN 0.499 nan 8.370 nan 0.000 0.475 45 D N 0.179 120.743 120.400 0.274 0.000 2.787 45 D HA 0.240 4.877 4.640 -0.005 0.000 0.215 45 D C 0.593 177.042 176.300 0.249 0.000 1.246 45 D CA -0.420 53.699 54.000 0.199 0.000 0.798 45 D CB 1.293 42.164 40.800 0.119 0.000 1.649 45 D HN 0.252 nan 8.370 nan 0.000 0.507 46 R N 1.349 121.933 120.500 0.140 0.000 2.060 46 R HA 0.009 4.346 4.340 -0.005 0.000 0.225 46 R C 1.697 178.034 176.300 0.061 0.000 1.155 46 R CA 2.155 58.322 56.100 0.112 0.000 0.930 46 R CB -1.677 28.664 30.300 0.068 0.000 0.829 46 R HN 0.627 nan 8.270 nan 0.000 0.433 47 Y N 0.403 120.706 120.300 0.005 0.000 2.851 47 Y HA 0.594 5.141 4.550 -0.005 0.000 0.369 47 Y C 0.251 175.952 175.900 -0.333 0.000 1.226 47 Y CA -0.176 57.882 58.100 -0.069 0.000 1.949 47 Y CB -0.864 37.605 38.460 0.015 0.000 2.059 47 Y HN 0.498 nan 8.280 nan 0.000 0.420 48 V N 1.332 121.000 119.914 -0.410 0.000 3.147 48 V HA 0.876 4.993 4.120 -0.005 0.000 0.306 48 V C -1.355 174.507 176.094 -0.385 0.000 1.209 48 V CA -0.733 61.115 62.300 -0.754 0.000 1.023 48 V CB 2.087 33.318 31.823 -0.986 0.000 1.059 48 V HN 0.841 nan 8.190 nan 0.000 0.435 49 V N 4.065 123.801 119.914 -0.296 0.000 3.167 49 V HA 0.694 4.811 4.120 -0.005 0.000 0.293 49 V C 0.864 176.986 176.094 0.047 0.000 1.379 49 V CA 0.275 62.529 62.300 -0.077 0.000 1.019 49 V CB 2.135 33.927 31.823 -0.052 0.000 1.115 49 V HN 1.455 nan 8.190 nan 0.000 0.442 50 A N 2.470 125.351 122.820 0.103 0.000 2.024 50 A HA -0.076 4.241 4.320 -0.005 0.000 0.220 50 A C 1.705 179.401 177.584 0.186 0.000 1.164 50 A CA 2.740 54.883 52.037 0.178 0.000 0.643 50 A CB -1.091 17.969 19.000 0.099 0.000 0.806 50 A HN 1.478 nan 8.150 nan 0.000 0.451 51 D N -0.723 119.733 120.400 0.093 0.000 2.264 51 D HA -0.019 4.618 4.640 -0.005 0.000 0.208 51 D C 2.135 178.455 176.300 0.033 0.000 0.966 51 D CA 2.506 56.542 54.000 0.060 0.000 0.864 51 D CB -0.817 40.001 40.800 0.031 0.000 0.933 51 D HN 0.751 nan 8.370 nan 0.000 0.499 52 K N -0.238 120.154 120.400 -0.013 0.000 2.057 52 K HA 0.103 4.421 4.320 -0.005 0.000 0.207 52 K C 1.907 178.391 176.600 -0.194 0.000 1.049 52 K CA 1.437 57.643 56.287 -0.135 0.000 0.931 52 K CB -1.063 31.302 32.500 -0.226 0.000 0.714 52 K HN 0.560 nan 8.250 nan 0.000 0.440 53 F N 1.395 121.362 119.950 0.029 0.000 2.187 53 F HA 0.056 4.582 4.527 -0.003 0.000 0.295 53 F C 2.442 178.252 175.800 0.018 0.000 1.091 53 F CA 1.249 59.264 58.000 0.026 0.000 1.308 53 F CB -0.055 38.957 39.000 0.020 0.000 1.030 53 F HN 0.289 nan 8.300 nan 0.000 0.487 54 E N -0.254 120.065 120.200 0.198 0.000 2.265 54 E HA -0.155 4.192 4.350 -0.005 0.000 0.196 54 E C 2.078 178.717 176.600 0.065 0.000 0.996 54 E CA 1.188 57.654 56.400 0.111 0.000 0.832 54 E CB -0.273 29.480 29.700 0.088 0.000 0.756 54 E HN 0.226 nan 8.360 nan 0.000 0.491 55 S N 0.520 116.245 115.700 0.042 0.000 2.507 55 S HA -0.009 4.459 4.470 -0.005 0.000 0.235 55 S C 0.776 175.385 174.600 0.015 0.000 0.988 55 S CA 0.346 58.556 58.200 0.016 0.000 0.944 55 S CB -0.001 63.195 63.200 -0.007 0.000 0.762 55 S HN 0.151 nan 8.310 nan 0.000 0.526 56 L N 1.844 123.084 121.223 0.030 0.000 2.349 56 L HA 0.198 4.535 4.340 -0.005 0.000 0.275 56 L C 1.022 177.912 176.870 0.033 0.000 1.115 56 L CA -0.643 54.214 54.840 0.028 0.000 0.820 56 L CB 0.523 42.612 42.059 0.051 0.000 1.135 56 L HN -0.024 nan 8.230 nan 0.000 0.445 57 D N 1.196 121.609 120.400 0.022 0.000 2.149 57 D HA -0.165 4.473 4.640 -0.005 0.000 0.198 57 D C 1.894 178.209 176.300 0.025 0.000 0.990 57 D CA 1.454 55.466 54.000 0.020 0.000 0.839 57 D CB -0.009 40.799 40.800 0.014 0.000 0.948 57 D HN 0.813 nan 8.370 nan 0.000 0.460 58 C N -0.453 118.865 119.300 0.030 0.000 2.562 58 C HA 0.265 4.722 4.460 -0.005 0.000 0.266 58 C C 1.024 176.037 174.990 0.039 0.000 1.382 58 C CA -0.765 58.271 59.018 0.031 0.000 1.742 58 C CB -0.897 26.861 27.740 0.030 0.000 1.812 58 C HN -0.158 nan 8.230 nan 0.000 0.559 59 V N 2.142 122.087 119.914 0.051 0.000 2.385 59 V HA 0.164 4.282 4.120 -0.005 0.000 0.269 59 V C 1.254 177.375 176.094 0.045 0.000 1.043 59 V CA 0.384 62.720 62.300 0.060 0.000 0.906 59 V CB 1.039 32.922 31.823 0.100 0.000 0.995 59 V HN 0.505 nan 8.190 nan 0.000 0.467 60 E N 3.380 123.600 120.200 0.034 0.000 2.051 60 E HA -0.008 4.340 4.350 -0.005 0.000 0.189 60 E C 0.686 177.302 176.600 0.027 0.000 0.979 60 E CA 1.019 57.435 56.400 0.026 0.000 0.803 60 E CB 0.434 30.145 29.700 0.018 0.000 0.761 60 E HN 0.834 nan 8.360 nan 0.000 0.451 61 S N -1.370 114.346 115.700 0.026 0.000 2.567 61 S HA 0.485 4.952 4.470 -0.005 0.000 0.270 61 S C -1.152 173.459 174.600 0.018 0.000 1.152 61 S CA -1.096 57.118 58.200 0.024 0.000 0.835 61 S CB 2.113 65.323 63.200 0.016 0.000 1.115 61 S HN -0.065 nan 8.310 nan 0.000 0.459 62 V N 1.711 121.635 119.914 0.018 0.000 2.531 62 V HA 0.550 4.667 4.120 -0.005 0.000 0.301 62 V C -0.621 175.469 176.094 -0.007 0.000 1.034 62 V CA -0.673 61.624 62.300 -0.005 0.000 0.865 62 V CB 1.664 33.493 31.823 0.011 0.000 0.995 62 V HN 0.849 nan 8.190 nan 0.000 0.424 63 V N 5.376 125.276 119.914 -0.023 0.000 2.383 63 V HA 0.423 4.540 4.120 -0.005 0.000 0.275 63 V C 0.398 176.475 176.094 -0.028 0.000 1.036 63 V CA -0.697 61.590 62.300 -0.022 0.000 0.889 63 V CB 1.264 33.070 31.823 -0.028 0.000 0.985 63 V HN 0.775 nan 8.190 nan 0.000 0.459 64 R N 3.115 123.603 120.500 -0.019 0.000 2.242 64 R HA 0.298 4.636 4.340 -0.005 0.000 0.334 64 R C 0.720 176.992 176.300 -0.047 0.000 1.071 64 R CA -0.178 55.911 56.100 -0.019 0.000 0.922 64 R CB 1.188 31.485 30.300 -0.006 0.000 1.023 64 R HN 0.638 nan 8.270 nan 0.000 0.458 65 V N 4.681 124.552 119.914 -0.071 0.000 2.788 65 V HA -0.002 4.115 4.120 -0.005 0.000 0.251 65 V C 0.756 176.789 176.094 -0.102 0.000 1.068 65 V CA 1.017 63.237 62.300 -0.133 0.000 1.090 65 V CB -0.147 31.484 31.823 -0.321 0.000 0.710 65 V HN 0.550 nan 8.190 nan 0.000 0.467 66 L N 0.729 121.910 121.223 -0.070 0.000 2.331 66 L HA 0.442 4.779 4.340 -0.005 0.000 0.275 66 L C 0.051 176.841 176.870 -0.133 0.000 1.022 66 L CA -0.743 54.050 54.840 -0.078 0.000 0.812 66 L CB 1.508 43.547 42.059 -0.033 0.000 1.257 66 L HN 0.115 nan 8.230 nan 0.000 0.435 67 K N 2.168 122.434 120.400 -0.224 0.000 2.258 67 K HA 0.214 4.531 4.320 -0.005 0.000 0.264 67 K C -1.919 174.438 176.600 -0.405 0.000 1.007 67 K CA -1.347 54.699 56.287 -0.402 0.000 0.941 67 K CB 0.437 32.483 32.500 -0.757 0.000 0.966 67 K HN 0.360 nan 8.250 nan 0.000 0.480 68 P HA -0.008 nan 4.420 nan 0.000 0.257 68 P C -1.135 176.095 177.300 -0.116 0.000 1.281 68 P CA 0.380 63.387 63.100 -0.156 0.000 0.826 68 P CB -0.058 31.627 31.700 -0.025 0.000 1.237 69 Y N -3.864 116.381 120.300 -0.093 0.000 2.570 69 Y HA 0.783 5.330 4.550 -0.005 0.000 0.345 69 Y C 0.977 176.803 175.900 -0.123 0.000 1.014 69 Y CA -1.010 57.012 58.100 -0.131 0.000 1.063 69 Y CB 0.610 38.968 38.460 -0.170 0.000 1.272 69 Y HN -0.316 nan 8.280 nan 0.000 0.477 70 K N 1.088 121.481 120.400 -0.012 0.000 2.665 70 K HA 0.320 4.638 4.320 -0.005 0.000 0.197 70 K C 1.140 177.607 176.600 -0.222 0.000 1.463 70 K CA 0.616 56.814 56.287 -0.149 0.000 1.107 70 K CB -0.497 31.804 32.500 -0.331 0.000 1.584 70 K HN 0.815 nan 8.250 nan 0.000 0.558 71 L N 1.862 122.917 121.223 -0.280 0.000 2.141 71 L HA -0.074 4.263 4.340 -0.005 0.000 0.209 71 L C 2.441 179.401 176.870 0.151 0.000 1.094 71 L CA 1.667 56.394 54.840 -0.188 0.000 0.763 71 L CB -0.083 41.909 42.059 -0.112 0.000 0.908 71 L HN 0.370 nan 8.230 nan 0.000 0.437 72 V N -3.909 116.021 119.914 0.026 0.000 3.649 72 V HA 0.127 4.244 4.120 -0.005 0.000 0.275 72 V C 1.102 177.145 176.094 -0.085 0.000 1.281 72 V CA -0.050 62.152 62.300 -0.163 0.000 1.143 72 V CB -0.558 31.060 31.823 -0.340 0.000 0.892 72 V HN 0.351 nan 8.190 nan 0.000 0.441 73 S N -0.011 115.817 115.700 0.213 0.000 2.562 73 S HA 0.425 4.892 4.470 -0.005 0.000 0.275 73 S C 0.844 175.688 174.600 0.408 0.000 1.281 73 S CA -0.453 57.919 58.200 0.286 0.000 1.045 73 S CB 1.663 65.046 63.200 0.306 0.000 0.962 73 S HN 0.458 nan 8.310 nan 0.000 0.503 74 R N 1.016 121.706 120.500 0.317 0.000 2.189 74 R HA -0.094 4.243 4.340 -0.005 0.000 0.223 74 R C 2.091 178.525 176.300 0.224 0.000 1.092 74 R CA 1.364 57.643 56.100 0.297 0.000 0.989 74 R CB -0.227 30.196 30.300 0.204 0.000 0.876 74 R HN 0.956 nan 8.270 nan 0.000 0.457 75 E N -0.548 119.777 120.200 0.210 0.000 2.085 75 E HA -0.243 4.105 4.350 -0.005 0.000 0.194 75 E C 1.342 178.058 176.600 0.193 0.000 0.994 75 E CA 1.378 57.877 56.400 0.164 0.000 0.801 75 E CB -0.091 29.693 29.700 0.141 0.000 0.743 75 E HN 0.373 nan 8.360 nan 0.000 0.453 76 F N -0.588 119.424 119.950 0.104 0.000 2.569 76 F HA 0.042 4.567 4.527 -0.004 0.000 0.295 76 F C 0.803 176.666 175.800 0.105 0.000 1.115 76 F CA 0.672 58.727 58.000 0.091 0.000 1.450 76 F CB 0.674 39.741 39.000 0.111 0.000 1.107 76 F HN -0.013 nan 8.300 nan 0.000 0.563 77 H N 0.708 119.804 119.070 0.043 0.000 2.661 77 H HA 0.285 4.839 4.556 -0.005 0.000 0.243 77 H C -2.479 172.792 175.328 -0.095 0.000 1.410 77 H CA -1.717 54.239 56.048 -0.153 0.000 1.509 77 H CB 0.938 30.547 29.762 -0.255 0.000 1.761 77 H HN -0.026 nan 8.280 nan 0.000 0.576 78 P HA -0.015 nan 4.420 nan 0.000 0.221 78 P C 0.537 177.871 177.300 0.057 0.000 1.150 78 P CA 1.063 64.187 63.100 0.041 0.000 0.800 78 P CB 0.264 31.953 31.700 -0.018 0.000 0.787 79 E N 1.226 121.402 120.200 -0.040 0.000 2.344 79 E HA 0.055 4.403 4.350 -0.005 0.000 0.270 79 E C -0.100 176.593 176.600 0.155 0.000 1.021 79 E CA -0.446 55.953 56.400 -0.002 0.000 0.887 79 E CB -0.662 28.962 29.700 -0.126 0.000 0.997 79 E HN 0.154 nan 8.360 nan 0.000 0.429 80 D N 1.834 122.313 120.400 0.131 0.000 2.525 80 D HA 0.083 4.720 4.640 -0.005 0.000 0.235 80 D C -0.110 176.282 176.300 0.152 0.000 1.137 80 D CA 0.536 54.624 54.000 0.146 0.000 0.868 80 D CB 0.784 41.639 40.800 0.091 0.000 1.180 80 D HN 0.398 nan 8.370 nan 0.000 0.465 81 T N 1.784 116.434 114.554 0.160 0.000 2.761 81 T HA 0.337 4.684 4.350 -0.005 0.000 0.296 81 T C -0.041 174.669 174.700 0.016 0.000 0.934 81 T CA -0.452 61.713 62.100 0.109 0.000 1.091 81 T CB 0.629 69.584 68.868 0.146 0.000 0.896 81 T HN -0.022 nan 8.240 nan 0.000 0.515 82 V N 5.881 125.805 119.914 0.017 0.000 2.407 82 V HA 0.400 4.517 4.120 -0.005 0.000 0.291 82 V C 0.089 176.163 176.094 -0.033 0.000 1.018 82 V CA -0.824 61.470 62.300 -0.010 0.000 0.842 82 V CB 1.484 33.330 31.823 0.038 0.000 0.996 82 V HN 0.812 nan 8.190 nan 0.000 0.426 83 I N 4.195 124.724 120.570 -0.069 0.000 2.363 83 I HA 0.203 4.370 4.170 -0.005 0.000 0.292 83 I C 0.115 176.157 176.117 -0.125 0.000 1.075 83 I CA 0.137 61.385 61.300 -0.086 0.000 1.333 83 I CB 0.623 38.566 38.000 -0.094 0.000 1.415 83 I HN 0.549 nan 8.210 nan 0.000 0.502 84 D N 7.290 127.625 120.400 -0.110 0.000 2.380 84 D HA 0.182 4.819 4.640 -0.005 0.000 0.230 84 D C 0.788 176.983 176.300 -0.175 0.000 1.154 84 D CA -0.127 53.791 54.000 -0.136 0.000 0.859 84 D CB 1.265 42.015 40.800 -0.083 0.000 1.045 84 D HN 0.446 nan 8.370 nan 0.000 0.495 85 L N 2.787 123.834 121.223 -0.292 0.000 2.395 85 L HA 0.163 4.500 4.340 -0.005 0.000 0.218 85 L C 1.807 178.499 176.870 -0.297 0.000 1.130 85 L CA 0.715 55.271 54.840 -0.473 0.000 0.826 85 L CB -0.057 41.367 42.059 -1.058 0.000 0.941 85 L HN 0.724 nan 8.230 nan 0.000 0.451 86 G N -0.742 107.977 108.800 -0.134 0.000 3.246 86 G HA2 -0.282 3.676 3.960 -0.005 0.000 0.196 86 G HA3 -0.282 3.676 3.960 -0.005 0.000 0.196 86 G C 0.542 175.476 174.900 0.057 0.000 2.019 86 G CA 0.306 45.422 45.100 0.027 0.000 1.385 86 G HN 0.195 nan 8.290 nan 0.000 0.484 87 D N 0.031 120.528 120.400 0.161 0.000 2.388 87 D HA 0.596 5.233 4.640 -0.005 0.000 0.208 87 D C 0.797 177.133 176.300 0.059 0.000 1.035 87 D CA 1.295 55.378 54.000 0.138 0.000 0.875 87 D CB 0.769 41.696 40.800 0.213 0.000 0.984 87 D HN 0.858 nan 8.370 nan 0.000 0.508 88 V N 0.766 120.671 119.914 -0.014 0.000 2.555 88 V HA 0.460 4.577 4.120 -0.005 0.000 0.302 88 V C -0.518 175.411 176.094 -0.276 0.000 1.038 88 V CA -1.027 61.191 62.300 -0.136 0.000 0.887 88 V CB 1.749 33.525 31.823 -0.080 0.000 0.991 88 V HN 0.207 nan 8.190 nan 0.000 0.434 89 K N 4.855 124.999 120.400 -0.426 0.000 2.274 89 K HA 0.682 4.999 4.320 -0.005 0.000 0.262 89 K C -1.164 175.205 176.600 -0.385 0.000 0.961 89 K CA -0.434 55.563 56.287 -0.483 0.000 0.833 89 K CB 2.106 34.146 32.500 -0.766 0.000 1.102 89 K HN 0.536 nan 8.250 nan 0.000 0.436 90 I N 2.568 123.019 120.570 -0.199 0.000 2.354 90 I HA 0.513 4.681 4.170 -0.005 0.000 0.286 90 I C 0.424 176.494 176.117 -0.079 0.000 1.007 90 I CA -0.230 61.010 61.300 -0.100 0.000 1.167 90 I CB 1.446 39.384 38.000 -0.102 0.000 1.320 90 I HN 0.864 nan 8.210 nan 0.000 0.458 91 G N 3.072 111.857 108.800 -0.024 0.000 2.357 91 G HA2 0.102 4.059 3.960 -0.005 0.000 0.289 91 G HA3 0.102 4.059 3.960 -0.005 0.000 0.289 91 G C -0.717 174.238 174.900 0.092 0.000 1.302 91 G CA -0.509 44.471 45.100 -0.200 0.000 0.936 91 G HN 0.733 nan 8.290 nan 0.000 0.513 92 N N -0.270 118.447 118.700 0.029 0.000 2.359 92 N HA 0.500 5.237 4.740 -0.005 0.000 0.261 92 N C 1.871 177.443 175.510 0.103 0.000 1.267 92 N CA 2.013 55.180 53.050 0.195 0.000 0.864 92 N CB 0.524 39.097 38.487 0.143 0.000 1.063 92 N HN 2.688 nan 8.380 nan 0.000 0.474 93 G N -0.170 108.650 108.800 0.033 0.000 2.349 93 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.213 93 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.213 93 G C -0.057 174.677 174.900 -0.278 0.000 1.044 93 G CA 0.396 45.351 45.100 -0.241 0.000 0.633 93 G HN 0.854 nan 8.290 nan 0.000 0.506 94 Y N -0.295 120.099 120.300 0.157 0.000 2.453 94 Y HA 0.738 5.285 4.550 -0.005 0.000 0.326 94 Y C -0.284 175.764 175.900 0.247 0.000 1.186 94 Y CA -1.199 56.995 58.100 0.158 0.000 1.200 94 Y CB 1.473 39.990 38.460 0.095 0.000 1.247 94 Y HN 0.188 nan 8.280 nan 0.000 0.482 95 F N 1.366 121.453 119.950 0.230 0.000 2.496 95 F HA 0.485 5.010 4.527 -0.004 0.000 0.341 95 F C -0.730 175.153 175.800 0.139 0.000 1.134 95 F CA -0.551 57.540 58.000 0.152 0.000 0.968 95 F CB 0.993 40.040 39.000 0.079 0.000 1.205 95 F HN 0.356 nan 8.300 nan 0.000 0.436 96 T N 7.531 121.918 114.554 -0.279 0.000 2.767 96 T HA 0.514 4.861 4.350 -0.005 0.000 0.284 96 T C -0.013 174.519 174.700 -0.280 0.000 0.973 96 T CA -0.317 61.685 62.100 -0.164 0.000 0.996 96 T CB 0.799 69.610 68.868 -0.095 0.000 0.927 96 T HN 0.380 nan 8.240 nan 0.000 0.456 97 I N 4.420 124.932 120.570 -0.096 0.000 2.304 97 I HA 0.395 4.563 4.170 -0.005 0.000 0.291 97 I C -0.174 175.974 176.117 0.051 0.000 1.018 97 I CA -0.501 60.789 61.300 -0.017 0.000 1.260 97 I CB 0.762 38.821 38.000 0.098 0.000 1.390 97 I HN 0.445 nan 8.210 nan 0.000 0.475 98 I N 6.199 126.799 120.570 0.051 0.000 2.404 98 I HA 0.731 4.898 4.170 -0.005 0.000 0.293 98 I C 0.021 176.204 176.117 0.110 0.000 0.992 98 I CA -0.261 61.081 61.300 0.070 0.000 1.149 98 I CB 1.715 39.742 38.000 0.045 0.000 1.315 98 I HN 0.650 nan 8.210 nan 0.000 0.446 99 A N 4.270 127.141 122.820 0.085 0.000 2.606 99 A HA 1.001 5.319 4.320 -0.005 0.000 0.293 99 A C -0.477 177.099 177.584 -0.013 0.000 1.082 99 A CA -0.195 51.869 52.037 0.045 0.000 0.685 99 A CB 1.950 20.942 19.000 -0.013 0.000 1.284 99 A HN 1.001 nan 8.150 nan 0.000 0.408 100 G N -0.052 108.739 108.800 -0.015 0.000 2.356 100 G HA2 0.510 4.467 3.960 -0.005 0.000 0.300 100 G HA3 0.510 4.467 3.960 -0.005 0.000 0.300 100 G C -3.598 171.336 174.900 0.057 0.000 1.331 100 G CA -0.159 44.946 45.100 0.008 0.000 0.905 100 G HN 0.736 nan 8.290 nan 0.000 0.587 101 P HA 0.324 nan 4.420 nan 0.000 0.276 101 P C 1.051 178.436 177.300 0.141 0.000 1.252 101 P CA -0.310 62.861 63.100 0.118 0.000 0.802 101 P CB 1.691 33.448 31.700 0.095 0.000 1.035 102 C N 0.925 120.328 119.300 0.173 0.000 2.432 102 C HA -0.037 4.420 4.460 -0.005 0.000 0.277 102 C C 1.393 176.485 174.990 0.168 0.000 1.249 102 C CA 1.825 60.954 59.018 0.185 0.000 1.725 102 C CB -1.074 26.786 27.740 0.200 0.000 2.028 102 C HN 0.773 nan 8.230 nan 0.000 0.477 103 S N -0.953 114.863 115.700 0.193 0.000 2.538 103 S HA 0.610 5.077 4.470 -0.005 0.000 0.288 103 S C -1.039 173.692 174.600 0.218 0.000 1.108 103 S CA -0.646 57.687 58.200 0.221 0.000 0.971 103 S CB 1.527 64.933 63.200 0.343 0.000 1.041 103 S HN 0.070 nan 8.310 nan 0.000 0.483 104 V N 3.547 123.573 119.914 0.186 0.000 2.446 104 V HA 0.163 4.280 4.120 -0.005 0.000 0.276 104 V C 0.896 177.138 176.094 0.247 0.000 1.030 104 V CA 0.320 62.721 62.300 0.168 0.000 1.033 104 V CB 0.059 31.963 31.823 0.136 0.000 0.993 104 V HN 1.073 nan 8.190 nan 0.000 0.477 105 E N 3.262 123.557 120.200 0.159 0.000 2.431 105 E HA 0.377 4.724 4.350 -0.005 0.000 0.200 105 E C 0.874 177.520 176.600 0.076 0.000 0.995 105 E CA 0.498 56.954 56.400 0.093 0.000 0.915 105 E CB 0.964 30.641 29.700 -0.038 0.000 0.930 105 E HN 0.851 nan 8.360 nan 0.000 0.496 106 G N -0.149 108.687 108.800 0.060 0.000 2.451 106 G HA2 0.139 4.096 3.960 -0.005 0.000 0.292 106 G HA3 0.139 4.096 3.960 -0.005 0.000 0.292 106 G C -0.549 174.232 174.900 -0.198 0.000 1.427 106 G CA -0.764 44.315 45.100 -0.035 0.000 0.792 106 G HN -0.103 nan 8.290 nan 0.000 0.498 107 R N -0.694 119.499 120.500 -0.511 0.000 2.057 107 R HA 0.111 4.448 4.340 -0.005 0.000 0.229 107 R C 2.888 179.035 176.300 -0.256 0.000 1.136 107 R CA 2.348 58.062 56.100 -0.643 0.000 0.952 107 R CB -0.353 29.423 30.300 -0.874 0.000 0.848 107 R HN 0.723 nan 8.270 nan 0.000 0.430 108 E N 1.081 121.168 120.200 -0.188 0.000 2.110 108 E HA -0.242 4.105 4.350 -0.005 0.000 0.193 108 E C 1.714 178.278 176.600 -0.060 0.000 0.988 108 E CA 1.802 58.146 56.400 -0.094 0.000 0.804 108 E CB -0.802 28.851 29.700 -0.079 0.000 0.745 108 E HN 0.584 nan 8.360 nan 0.000 0.458 109 M N -0.360 119.187 119.600 -0.088 0.000 2.159 109 M HA 0.092 4.569 4.480 -0.005 0.000 0.263 109 M C 2.200 178.465 176.300 -0.058 0.000 1.063 109 M CA 2.002 57.239 55.300 -0.105 0.000 1.110 109 M CB -0.435 32.058 32.600 -0.179 0.000 1.374 109 M HN 0.235 nan 8.290 nan 0.000 0.411 110 L N 0.024 121.225 121.223 -0.036 0.000 2.109 110 L HA 0.026 4.363 4.340 -0.005 0.000 0.207 110 L C 2.203 179.112 176.870 0.065 0.000 1.086 110 L CA 1.672 56.523 54.840 0.017 0.000 0.760 110 L CB -0.524 41.562 42.059 0.045 0.000 0.910 110 L HN 0.345 nan 8.230 nan 0.000 0.437 111 M N -0.638 119.002 119.600 0.066 0.000 2.086 111 M HA -0.210 4.268 4.480 -0.005 0.000 0.261 111 M C 2.156 178.552 176.300 0.160 0.000 1.067 111 M CA 1.551 56.939 55.300 0.148 0.000 1.116 111 M CB -1.265 31.400 32.600 0.108 0.000 1.348 111 M HN 0.338 nan 8.290 nan 0.000 0.407 112 E N -0.204 120.077 120.200 0.135 0.000 2.048 112 E HA -0.201 4.146 4.350 -0.005 0.000 0.202 112 E C 1.946 178.687 176.600 0.235 0.000 1.021 112 E CA 2.217 58.742 56.400 0.208 0.000 0.825 112 E CB -0.149 29.660 29.700 0.181 0.000 0.756 112 E HN 0.496 nan 8.360 nan 0.000 0.454 113 T N 0.623 115.312 114.554 0.226 0.000 2.708 113 T HA -0.157 4.191 4.350 -0.005 0.000 0.266 113 T C 1.929 176.609 174.700 -0.032 0.000 1.037 113 T CA 1.312 63.519 62.100 0.178 0.000 1.146 113 T CB -0.238 68.715 68.868 0.141 0.000 0.865 113 T HN 0.270 nan 8.240 nan 0.000 0.435 114 A N 0.743 123.550 122.820 -0.022 0.000 1.930 114 A HA -0.134 4.184 4.320 -0.005 0.000 0.217 114 A C 2.046 179.388 177.584 -0.403 0.000 1.175 114 A CA 1.718 53.697 52.037 -0.097 0.000 0.627 114 A CB -0.979 18.084 19.000 0.106 0.000 0.815 114 A HN 0.733 nan 8.150 nan 0.000 0.443 115 H N -1.982 116.664 119.070 -0.707 0.000 2.289 115 H HA -0.226 4.327 4.556 -0.005 0.000 0.296 115 H C 1.978 177.008 175.328 -0.496 0.000 1.091 115 H CA 1.991 57.454 56.048 -0.975 0.000 1.274 115 H CB -0.246 29.217 29.762 -0.499 0.000 1.364 115 H HN 0.539 nan 8.280 nan 0.000 0.490 116 F N 1.226 120.863 119.950 -0.522 0.000 2.134 116 F HA -0.154 4.370 4.527 -0.005 0.000 0.299 116 F C 2.107 177.609 175.800 -0.496 0.000 1.097 116 F CA 1.160 58.763 58.000 -0.661 0.000 1.264 116 F CB -0.554 37.727 39.000 -1.198 0.000 1.001 116 F HN 0.074 nan 8.300 nan 0.000 0.479 117 L N 0.255 121.068 121.223 -0.682 0.000 2.027 117 L HA -0.208 4.130 4.340 -0.005 0.000 0.206 117 L C 2.798 179.440 176.870 -0.380 0.000 1.074 117 L CA 1.459 55.943 54.840 -0.593 0.000 0.745 117 L CB -1.115 40.732 42.059 -0.352 0.000 0.898 117 L HN 0.309 nan 8.230 nan 0.000 0.433 118 S N -0.597 114.923 115.700 -0.299 0.000 2.370 118 S HA -0.217 4.250 4.470 -0.005 0.000 0.226 118 S C 1.840 176.339 174.600 -0.168 0.000 1.033 118 S CA 1.489 59.588 58.200 -0.168 0.000 1.011 118 S CB -0.657 62.488 63.200 -0.092 0.000 0.852 118 S HN 0.385 nan 8.310 nan 0.000 0.457 119 E N 1.343 121.392 120.200 -0.251 0.000 2.209 119 E HA 0.044 4.391 4.350 -0.005 0.000 0.196 119 E C 1.848 178.324 176.600 -0.206 0.000 0.993 119 E CA 1.093 57.368 56.400 -0.208 0.000 0.819 119 E CB -0.790 28.749 29.700 -0.268 0.000 0.745 119 E HN 0.722 nan 8.360 nan 0.000 0.477 120 L N -0.919 120.128 121.223 -0.294 0.000 2.591 120 L HA 0.263 4.600 4.340 -0.005 0.000 0.228 120 L C 1.920 178.728 176.870 -0.103 0.000 1.133 120 L CA 0.569 55.281 54.840 -0.213 0.000 0.880 120 L CB -0.023 41.864 42.059 -0.287 0.000 1.033 120 L HN 0.499 nan 8.230 nan 0.000 0.450 121 G N -0.188 108.563 108.800 -0.081 0.000 2.157 121 G HA2 -0.247 3.711 3.960 -0.005 0.000 0.248 121 G HA3 -0.247 3.711 3.960 -0.005 0.000 0.248 121 G C 0.268 175.170 174.900 0.003 0.000 0.979 121 G CA 0.010 45.096 45.100 -0.024 0.000 0.650 121 G HN 0.089 nan 8.290 nan 0.000 0.529 122 V N 0.586 120.495 119.914 -0.007 0.000 2.572 122 V HA 0.427 4.544 4.120 -0.005 0.000 0.291 122 V C 1.219 177.327 176.094 0.024 0.000 1.039 122 V CA 1.070 63.390 62.300 0.034 0.000 1.055 122 V CB 1.384 33.243 31.823 0.060 0.000 0.969 122 V HN 0.173 nan 8.190 nan 0.000 0.482 123 K N 2.410 122.848 120.400 0.062 0.000 2.447 123 K HA 0.296 4.613 4.320 -0.005 0.000 0.205 123 K C -0.371 176.317 176.600 0.148 0.000 1.059 123 K CA -0.042 56.297 56.287 0.087 0.000 1.065 123 K CB 1.373 33.948 32.500 0.125 0.000 0.885 123 K HN 0.518 nan 8.250 nan 0.000 0.545 124 V N 2.100 122.087 119.914 0.121 0.000 2.409 124 V HA 0.509 4.627 4.120 -0.005 0.000 0.290 124 V C -0.990 175.157 176.094 0.088 0.000 1.017 124 V CA -1.063 61.319 62.300 0.137 0.000 0.841 124 V CB 1.476 33.365 31.823 0.110 0.000 1.003 124 V HN 0.193 nan 8.190 nan 0.000 0.426 125 L N 6.785 128.061 121.223 0.087 0.000 2.272 125 L HA 0.691 5.029 4.340 -0.005 0.000 0.289 125 L C 0.274 177.186 176.870 0.071 0.000 1.032 125 L CA -0.132 54.746 54.840 0.063 0.000 0.810 125 L CB 1.121 43.218 42.059 0.062 0.000 1.205 125 L HN 0.833 nan 8.230 nan 0.000 0.422 126 R N 3.461 123.999 120.500 0.064 0.000 2.643 126 R HA 0.987 5.324 4.340 -0.005 0.000 0.272 126 R C -0.640 175.704 176.300 0.073 0.000 0.995 126 R CA -0.659 55.485 56.100 0.073 0.000 1.032 126 R CB 1.624 31.972 30.300 0.080 0.000 1.126 126 R HN 0.770 nan 8.270 nan 0.000 0.505 127 G N -0.038 108.809 108.800 0.077 0.000 2.658 127 G HA2 0.425 4.382 3.960 -0.005 0.000 0.301 127 G HA3 0.425 4.382 3.960 -0.005 0.000 0.301 127 G C -1.235 173.710 174.900 0.074 0.000 1.481 127 G CA -0.608 44.541 45.100 0.081 0.000 0.931 127 G HN 0.752 nan 8.290 nan 0.000 0.573 128 G N -0.378 108.472 108.800 0.083 0.000 2.353 128 G HA2 0.657 4.614 3.960 -0.005 0.000 0.284 128 G HA3 0.657 4.614 3.960 -0.005 0.000 0.284 128 G C 0.786 175.700 174.900 0.024 0.000 1.172 128 G CA 0.650 45.790 45.100 0.067 0.000 0.854 128 G HN 1.470 nan 8.290 nan 0.000 0.485 129 A N 2.278 125.087 122.820 -0.017 0.000 1.993 129 A HA 0.447 4.765 4.320 -0.005 0.000 0.207 129 A C 0.139 177.496 177.584 -0.379 0.000 1.224 129 A CA 0.416 52.331 52.037 -0.203 0.000 0.749 129 A CB 0.220 19.072 19.000 -0.247 0.000 0.884 129 A HN 0.598 nan 8.150 nan 0.000 0.467 130 Y N 0.717 120.963 120.300 -0.089 0.000 2.341 130 Y HA 0.566 5.114 4.550 -0.004 0.000 0.338 130 Y C -0.229 175.615 175.900 -0.092 0.000 0.965 130 Y CA -0.871 57.166 58.100 -0.105 0.000 1.108 130 Y CB 1.598 40.014 38.460 -0.074 0.000 1.180 130 Y HN -0.076 nan 8.280 nan 0.000 0.458 131 K N 3.639 124.037 120.400 -0.003 0.000 2.378 131 K HA 0.455 4.773 4.320 -0.005 0.000 0.252 131 K C -3.011 173.586 176.600 -0.006 0.000 0.931 131 K CA -2.315 53.963 56.287 -0.016 0.000 0.794 131 K CB 1.851 34.311 32.500 -0.066 0.000 1.181 131 K HN 0.319 nan 8.250 nan 0.000 0.425 132 P HA 0.050 nan 4.420 nan 0.000 0.266 132 P C -0.180 177.126 177.300 0.011 0.000 1.215 132 P CA 0.050 63.159 63.100 0.016 0.000 0.763 132 P CB 0.174 31.888 31.700 0.022 0.000 0.806 133 R N 1.934 122.439 120.500 0.007 0.000 2.538 133 R HA 0.486 4.824 4.340 -0.005 0.000 0.282 133 R C 0.873 177.183 176.300 0.017 0.000 1.009 133 R CA 1.044 57.148 56.100 0.008 0.000 1.063 133 R CB -1.608 28.697 30.300 0.007 0.000 0.945 133 R HN 0.713 nan 8.270 nan 0.000 0.414 134 T N 0.195 114.762 114.554 0.022 0.000 2.766 134 T HA 0.727 5.074 4.350 -0.005 0.000 0.245 134 T C 1.163 175.876 174.700 0.023 0.000 1.045 134 T CA 0.283 62.398 62.100 0.024 0.000 1.038 134 T CB -0.025 68.860 68.868 0.028 0.000 2.089 134 T HN 1.367 nan 8.240 nan 0.000 0.546 135 S N 2.246 117.960 115.700 0.023 0.000 2.488 135 S HA 0.557 5.025 4.470 -0.005 0.000 0.278 135 S C -1.623 172.992 174.600 0.025 0.000 1.259 135 S CA -1.187 57.026 58.200 0.021 0.000 1.061 135 S CB -1.013 nan 63.200 nan 0.000 0.910 135 S HN 0.553 nan 8.310 nan 0.000 0.491 139 F N 2.348 122.304 119.950 0.010 0.000 2.438 139 F HA 0.631 5.156 4.527 -0.004 0.000 0.356 139 F C 1.478 177.285 175.800 0.013 0.000 1.099 139 F CA 0.367 58.373 58.000 0.010 0.000 1.185 139 F CB 1.068 40.076 39.000 0.012 0.000 1.115 139 F HN 0.942 nan 8.300 nan 0.000 0.526 140 Q N 4.343 123.864 119.800 -0.465 0.000 2.302 140 Q HA 0.445 4.782 4.340 -0.005 0.000 0.202 140 Q C 1.172 176.761 176.000 -0.684 0.000 0.936 140 Q CA 0.708 56.255 55.803 -0.427 0.000 0.886 140 Q CB -0.994 27.593 28.738 -0.252 0.000 0.986 140 Q HN 1.672 nan 8.270 nan 0.000 0.487 141 G N -3.288 104.616 108.800 -1.494 0.000 2.662 141 G HA2 0.268 4.225 3.960 -0.005 0.000 0.686 141 G HA3 0.268 4.225 3.960 -0.005 0.000 0.686 141 G C 0.601 175.122 174.900 -0.631 0.000 1.271 141 G CA -0.002 44.470 45.100 -1.048 0.000 0.816 141 G HN 1.528 nan 8.290 nan 0.000 0.608 142 L N 0.367 121.378 121.223 -0.353 0.000 2.591 142 L HA 0.698 5.035 4.340 -0.005 0.000 0.228 142 L C 2.724 179.359 176.870 -0.392 0.000 1.133 142 L CA 1.921 56.618 54.840 -0.239 0.000 0.880 142 L CB -1.386 40.628 42.059 -0.076 0.000 1.033 142 L HN 3.008 nan 8.230 nan 0.000 0.450 143 G N -0.323 108.086 108.800 -0.652 0.000 2.611 143 G HA2 -0.439 3.518 3.960 -0.005 0.000 0.301 143 G HA3 -0.439 3.518 3.960 -0.005 0.000 0.301 143 G C 0.932 175.399 174.900 -0.722 0.000 1.233 143 G CA 0.845 45.348 45.100 -0.996 0.000 0.993 143 G HN 0.696 nan 8.290 nan 0.000 0.553 144 E N 0.788 120.737 120.200 -0.419 0.000 2.150 144 E HA -0.059 4.288 4.350 -0.005 0.000 0.193 144 E C 3.012 179.316 176.600 -0.492 0.000 0.985 144 E CA 2.203 58.401 56.400 -0.337 0.000 0.814 144 E CB -0.393 29.236 29.700 -0.117 0.000 0.752 144 E HN 0.772 nan 8.360 nan 0.000 0.466 145 K N 0.466 120.593 120.400 -0.456 0.000 2.063 145 K HA -0.098 4.220 4.320 -0.005 0.000 0.208 145 K C 2.182 178.195 176.600 -0.977 0.000 1.048 145 K CA 1.568 57.460 56.287 -0.659 0.000 0.928 145 K CB -1.723 30.476 32.500 -0.502 0.000 0.713 145 K HN 0.359 nan 8.250 nan 0.000 0.442 146 G N 0.689 109.123 108.800 -0.610 0.000 2.422 146 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.218 146 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.218 146 G C 1.777 176.475 174.900 -0.336 0.000 1.146 146 G CA 1.018 45.895 45.100 -0.371 0.000 0.769 146 G HN 0.434 nan 8.290 nan 0.000 0.547 147 L N -0.190 120.752 121.223 -0.470 0.000 2.109 147 L HA 0.044 4.381 4.340 -0.005 0.000 0.207 147 L C 2.819 179.331 176.870 -0.598 0.000 1.086 147 L CA 0.788 55.325 54.840 -0.506 0.000 0.760 147 L CB -0.332 41.277 42.059 -0.750 0.000 0.910 147 L HN 0.248 nan 8.230 nan 0.000 0.437 148 E N -0.419 119.350 120.200 -0.719 0.000 2.085 148 E HA -0.232 4.115 4.350 -0.005 0.000 0.194 148 E C 2.165 178.703 176.600 -0.103 0.000 0.994 148 E CA 1.477 57.645 56.400 -0.388 0.000 0.801 148 E CB -0.093 29.386 29.700 -0.369 0.000 0.743 148 E HN 0.445 nan 8.360 nan 0.000 0.453 149 Y N 0.539 120.782 120.300 -0.095 0.000 2.242 149 Y HA -0.126 4.421 4.550 -0.004 0.000 0.291 149 Y C 2.199 178.090 175.900 -0.014 0.000 1.137 149 Y CA 0.486 58.563 58.100 -0.039 0.000 1.181 149 Y CB -0.807 37.633 38.460 -0.032 0.000 0.989 149 Y HN 0.022 nan 8.280 nan 0.000 0.527 150 L N -0.510 120.778 121.223 0.107 0.000 1.989 150 L HA -0.266 4.071 4.340 -0.005 0.000 0.211 150 L C 2.713 179.637 176.870 0.091 0.000 1.071 150 L CA 1.638 56.528 54.840 0.084 0.000 0.749 150 L CB -0.396 41.690 42.059 0.045 0.000 0.890 150 L HN 0.060 nan 8.230 nan 0.000 0.431 151 R N 0.401 120.958 120.500 0.096 0.000 2.083 151 R HA -0.185 4.153 4.340 -0.005 0.000 0.237 151 R C 2.102 178.456 176.300 0.089 0.000 1.137 151 R CA 1.680 57.858 56.100 0.130 0.000 0.951 151 R CB -0.322 30.124 30.300 0.243 0.000 0.851 151 R HN 0.358 nan 8.270 nan 0.000 0.434 152 E N -0.702 119.554 120.200 0.094 0.000 2.038 152 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 152 E C 1.915 178.534 176.600 0.031 0.000 1.000 152 E CA 1.438 57.876 56.400 0.063 0.000 0.803 152 E CB -0.257 29.501 29.700 0.096 0.000 0.750 152 E HN 0.478 nan 8.360 nan 0.000 0.448 153 A N 1.186 124.052 122.820 0.076 0.000 1.933 153 A HA -0.125 4.193 4.320 -0.005 0.000 0.218 153 A C 2.308 179.959 177.584 0.111 0.000 1.175 153 A CA 1.760 53.863 52.037 0.109 0.000 0.628 153 A CB -0.533 18.559 19.000 0.153 0.000 0.814 153 A HN 0.311 nan 8.150 nan 0.000 0.444 154 A N 0.024 122.888 122.820 0.074 0.000 1.872 154 A HA -0.111 4.206 4.320 -0.005 0.000 0.214 154 A C 1.761 179.335 177.584 -0.017 0.000 1.187 154 A CA 1.704 53.769 52.037 0.046 0.000 0.614 154 A CB -0.575 18.447 19.000 0.036 0.000 0.826 154 A HN 0.412 nan 8.150 nan 0.000 0.442 155 D N -0.385 119.995 120.400 -0.035 0.000 2.149 155 D HA -0.163 4.474 4.640 -0.005 0.000 0.198 155 D C 1.857 178.085 176.300 -0.119 0.000 0.990 155 D CA 1.661 55.618 54.000 -0.072 0.000 0.839 155 D CB -0.189 40.582 40.800 -0.048 0.000 0.948 155 D HN 0.651 nan 8.370 nan 0.000 0.460 156 K N -0.515 119.778 120.400 -0.179 0.000 2.103 156 K HA -0.123 4.194 4.320 -0.005 0.000 0.204 156 K C 0.844 177.153 176.600 -0.485 0.000 1.052 156 K CA 0.949 57.011 56.287 -0.376 0.000 0.945 156 K CB -0.005 32.174 32.500 -0.534 0.000 0.722 156 K HN 0.124 nan 8.250 nan 0.000 0.443 157 Y N 0.071 120.345 120.300 -0.044 0.000 2.607 157 Y HA 0.321 4.868 4.550 -0.005 0.000 0.266 157 Y C 0.516 176.379 175.900 -0.062 0.000 1.178 157 Y CA -0.255 57.822 58.100 -0.038 0.000 1.226 157 Y CB 0.947 39.399 38.460 -0.013 0.000 1.144 157 Y HN 0.237 nan 8.280 nan 0.000 0.528 158 G N 1.464 110.257 108.800 -0.012 0.000 2.351 158 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.297 158 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.297 158 G C -0.295 174.509 174.900 -0.159 0.000 1.054 158 G CA 0.157 45.199 45.100 -0.096 0.000 1.123 158 G HN 0.286 nan 8.290 nan 0.000 0.512 159 M N -1.027 118.463 119.600 -0.184 0.000 2.644 159 M HA 0.615 5.092 4.480 -0.005 0.000 0.304 159 M C -0.360 175.753 176.300 -0.313 0.000 1.215 159 M CA -1.013 54.178 55.300 -0.181 0.000 0.871 159 M CB 1.909 34.505 32.600 -0.008 0.000 1.740 159 M HN 0.136 nan 8.290 nan 0.000 0.464 160 Y N 0.021 120.340 120.300 0.031 0.000 2.376 160 Y HA 0.564 5.111 4.550 -0.005 0.000 0.325 160 Y C -0.063 175.858 175.900 0.034 0.000 1.199 160 Y CA -0.806 57.310 58.100 0.027 0.000 1.206 160 Y CB 1.105 39.572 38.460 0.012 0.000 1.229 160 Y HN 0.251 nan 8.280 nan 0.000 0.480 161 V N 3.395 123.426 119.914 0.195 0.000 2.417 161 V HA 0.408 4.525 4.120 -0.005 0.000 0.291 161 V C -0.794 175.367 176.094 0.113 0.000 1.024 161 V CA -0.868 61.510 62.300 0.129 0.000 0.861 161 V CB 1.602 33.494 31.823 0.114 0.000 0.985 161 V HN 0.550 nan 8.190 nan 0.000 0.436 162 V N 5.077 125.046 119.914 0.092 0.000 2.417 162 V HA 0.806 4.923 4.120 -0.005 0.000 0.291 162 V C -0.216 175.919 176.094 0.067 0.000 1.024 162 V CA 0.335 62.677 62.300 0.070 0.000 0.861 162 V CB 1.964 33.823 31.823 0.059 0.000 0.985 162 V HN 1.011 nan 8.190 nan 0.000 0.436 163 T N 4.654 119.243 114.554 0.060 0.000 2.900 163 T HA 0.403 4.750 4.350 -0.005 0.000 0.303 163 T C -1.112 173.617 174.700 0.050 0.000 1.142 163 T CA -0.465 61.672 62.100 0.061 0.000 1.007 163 T CB 1.786 70.696 68.868 0.070 0.000 1.156 163 T HN 0.908 nan 8.240 nan 0.000 0.490 164 E N 1.675 121.908 120.200 0.054 0.000 2.227 164 E HA 0.625 4.972 4.350 -0.005 0.000 0.282 164 E C -0.681 175.939 176.600 0.034 0.000 1.015 164 E CA -0.735 55.687 56.400 0.037 0.000 0.823 164 E CB 0.991 30.710 29.700 0.033 0.000 1.081 164 E HN 0.685 nan 8.360 nan 0.000 0.396 165 A N 5.557 128.376 122.820 -0.001 0.000 2.269 165 A HA 0.232 4.549 4.320 -0.005 0.000 0.302 165 A C 0.702 178.263 177.584 -0.038 0.000 1.266 165 A CA -0.376 51.635 52.037 -0.043 0.000 0.894 165 A CB 0.216 19.181 19.000 -0.059 0.000 1.147 165 A HN 0.880 nan 8.150 nan 0.000 0.537 166 L N 2.510 123.700 121.223 -0.056 0.000 2.217 166 L HA 0.193 4.530 4.340 -0.005 0.000 0.211 166 L C 1.391 178.236 176.870 -0.042 0.000 1.107 166 L CA 1.110 55.929 54.840 -0.034 0.000 0.783 166 L CB -0.242 41.803 42.059 -0.023 0.000 0.919 166 L HN 0.814 nan 8.230 nan 0.000 0.442 167 G N -1.790 106.967 108.800 -0.073 0.000 2.548 167 G HA2 0.162 4.119 3.960 -0.005 0.000 0.301 167 G HA3 0.162 4.119 3.960 -0.005 0.000 0.301 167 G C -0.227 174.637 174.900 -0.060 0.000 1.349 167 G CA -0.497 44.572 45.100 -0.051 0.000 0.792 167 G HN -0.097 nan 8.290 nan 0.000 0.481 168 E N -0.583 119.598 120.200 -0.031 0.000 2.209 168 E HA -0.099 4.249 4.350 -0.005 0.000 0.196 168 E C 2.230 178.808 176.600 -0.037 0.000 0.993 168 E CA 1.601 57.992 56.400 -0.015 0.000 0.819 168 E CB 0.022 29.723 29.700 0.002 0.000 0.745 168 E HN 0.660 nan 8.360 nan 0.000 0.477 169 D N 1.923 122.279 120.400 -0.073 0.000 2.149 169 D HA -0.146 4.491 4.640 -0.005 0.000 0.201 169 D C 1.557 177.763 176.300 -0.156 0.000 0.972 169 D CA 1.287 55.232 54.000 -0.091 0.000 0.835 169 D CB -0.413 40.332 40.800 -0.091 0.000 0.966 169 D HN 0.243 nan 8.370 nan 0.000 0.476 170 D N -0.438 119.800 120.400 -0.270 0.000 2.350 170 D HA 0.029 4.666 4.640 -0.005 0.000 0.213 170 D C 1.806 177.967 176.300 -0.233 0.000 1.031 170 D CA -0.095 53.648 54.000 -0.429 0.000 0.861 170 D CB 0.062 40.261 40.800 -1.001 0.000 0.926 170 D HN 0.342 nan 8.370 nan 0.000 0.520 171 L N 1.199 122.336 121.223 -0.143 0.000 2.012 171 L HA -0.020 4.318 4.340 -0.005 0.000 0.210 171 L C -0.764 176.002 176.870 -0.173 0.000 1.073 171 L CA 1.969 56.736 54.840 -0.121 0.000 0.748 171 L CB -1.427 40.621 42.059 -0.020 0.000 0.891 171 L HN -0.028 nan 8.230 nan 0.000 0.431 172 P HA -0.169 nan 4.420 nan 0.000 0.215 172 P C 1.787 179.056 177.300 -0.052 0.000 1.157 172 P CA 1.519 64.604 63.100 -0.025 0.000 0.868 172 P CB -0.019 31.715 31.700 0.057 0.000 0.788 173 K N -0.715 119.690 120.400 0.008 0.000 2.057 173 K HA -0.041 4.276 4.320 -0.005 0.000 0.206 173 K C 2.250 178.955 176.600 0.176 0.000 1.050 173 K CA 1.135 57.504 56.287 0.135 0.000 0.935 173 K CB -1.687 30.942 32.500 0.216 0.000 0.715 173 K HN 0.031 nan 8.250 nan 0.000 0.439 174 V N 1.134 121.084 119.914 0.061 0.000 2.287 174 V HA -0.263 3.854 4.120 -0.005 0.000 0.248 174 V C 2.609 178.680 176.094 -0.038 0.000 1.053 174 V CA 2.125 64.454 62.300 0.047 0.000 1.027 174 V CB -1.016 30.792 31.823 -0.026 0.000 0.646 174 V HN 0.546 nan 8.190 nan 0.000 0.447 175 A N -0.759 121.925 122.820 -0.228 0.000 1.933 175 A HA -0.275 4.042 4.320 -0.005 0.000 0.218 175 A C 2.280 179.755 177.584 -0.181 0.000 1.175 175 A CA 1.952 53.768 52.037 -0.368 0.000 0.628 175 A CB -0.515 17.884 19.000 -1.003 0.000 0.814 175 A HN 0.642 nan 8.150 nan 0.000 0.444 176 E N -1.637 118.479 120.200 -0.140 0.000 2.077 176 E HA -0.213 4.135 4.350 -0.005 0.000 0.193 176 E C 1.433 177.846 176.600 -0.313 0.000 0.989 176 E CA 1.528 57.794 56.400 -0.224 0.000 0.800 176 E CB -0.150 29.366 29.700 -0.306 0.000 0.746 176 E HN 0.789 nan 8.360 nan 0.000 0.452 177 Y N -0.671 119.617 120.300 -0.020 0.000 2.507 177 Y HA 0.351 4.898 4.550 -0.005 0.000 0.263 177 Y C 0.668 176.572 175.900 0.007 0.000 1.093 177 Y CA 0.191 58.289 58.100 -0.003 0.000 1.285 177 Y CB 0.588 39.048 38.460 0.000 0.000 1.115 177 Y HN -0.015 nan 8.280 nan 0.000 0.533 178 A N 0.113 123.010 122.820 0.129 0.000 2.303 178 A HA 0.282 4.599 4.320 -0.005 0.000 0.317 178 A C 0.402 178.025 177.584 0.065 0.000 1.149 178 A CA -0.449 51.645 52.037 0.095 0.000 0.822 178 A CB 0.503 19.543 19.000 0.067 0.000 1.131 178 A HN 0.233 nan 8.150 nan 0.000 0.493 179 D N 0.647 121.102 120.400 0.092 0.000 2.183 179 D HA 0.065 4.702 4.640 -0.005 0.000 0.205 179 D C 0.191 176.516 176.300 0.041 0.000 0.962 179 D CA 1.505 55.559 54.000 0.090 0.000 0.849 179 D CB 0.183 41.092 40.800 0.182 0.000 0.978 179 D HN 0.540 nan 8.370 nan 0.000 0.488 180 I N 1.468 122.063 120.570 0.041 0.000 2.436 180 I HA 0.274 4.442 4.170 -0.005 0.000 0.289 180 I C -0.284 175.844 176.117 0.018 0.000 1.010 180 I CA -0.640 60.670 61.300 0.018 0.000 1.098 180 I CB 2.648 40.656 38.000 0.012 0.000 1.266 180 I HN -0.313 nan 8.210 nan 0.000 0.434 181 I N 5.826 126.398 120.570 0.004 0.000 2.304 181 I HA 0.223 4.390 4.170 -0.005 0.000 0.291 181 I C 0.062 176.184 176.117 0.008 0.000 1.018 181 I CA -0.275 61.022 61.300 -0.005 0.000 1.260 181 I CB 1.152 39.135 38.000 -0.028 0.000 1.390 181 I HN 0.622 nan 8.210 nan 0.000 0.475 182 Q N 6.865 126.674 119.800 0.014 0.000 2.241 182 Q HA 0.452 4.789 4.340 -0.005 0.000 0.254 182 Q C -1.248 174.761 176.000 0.016 0.000 0.917 182 Q CA -0.666 55.149 55.803 0.020 0.000 0.919 182 Q CB 1.540 30.294 28.738 0.027 0.000 1.237 182 Q HN 0.486 nan 8.270 nan 0.000 0.434 183 I N 3.747 124.329 120.570 0.020 0.000 2.382 183 I HA 0.381 4.548 4.170 -0.005 0.000 0.286 183 I C 0.602 176.729 176.117 0.017 0.000 1.002 183 I CA -0.259 61.051 61.300 0.017 0.000 1.135 183 I CB 0.728 38.741 38.000 0.022 0.000 1.288 183 I HN 0.776 nan 8.210 nan 0.000 0.448 184 G N 3.678 112.482 108.800 0.007 0.000 2.562 184 G HA2 0.438 4.395 3.960 -0.005 0.000 0.275 184 G HA3 0.438 4.395 3.960 -0.005 0.000 0.275 184 G C 0.898 175.795 174.900 -0.004 0.000 1.196 184 G CA 0.086 45.183 45.100 -0.005 0.000 0.908 184 G HN 0.704 nan 8.290 nan 0.000 0.524 185 A N 0.222 123.036 122.820 -0.009 0.000 1.978 185 A HA 0.048 4.365 4.320 -0.005 0.000 0.220 185 A C 2.687 180.266 177.584 -0.008 0.000 1.170 185 A CA 2.441 54.472 52.037 -0.010 0.000 0.636 185 A CB -0.727 18.292 19.000 0.032 0.000 0.810 185 A HN 1.059 nan 8.150 nan 0.000 0.448 186 R N 0.117 120.635 120.500 0.029 0.000 2.285 186 R HA -0.013 4.324 4.340 -0.005 0.000 0.213 186 R C 1.175 177.479 176.300 0.007 0.000 1.068 186 R CA 1.425 57.545 56.100 0.033 0.000 1.004 186 R CB -1.100 29.235 30.300 0.059 0.000 0.873 186 R HN 0.645 nan 8.270 nan 0.000 0.467 187 N N -0.358 118.342 118.700 0.000 0.000 2.275 187 N HA 0.205 4.942 4.740 -0.005 0.000 0.236 187 N C 1.412 176.916 175.510 -0.011 0.000 1.154 187 N CA 0.630 53.681 53.050 0.002 0.000 0.866 187 N CB 0.979 39.472 38.487 0.009 0.000 1.093 187 N HN 0.454 nan 8.380 nan 0.000 0.515 188 A N 0.923 123.725 122.820 -0.030 0.000 1.927 188 A HA -0.195 4.122 4.320 -0.005 0.000 0.220 188 A C 1.624 179.178 177.584 -0.049 0.000 1.185 188 A CA 1.531 53.546 52.037 -0.036 0.000 0.639 188 A CB -0.085 18.867 19.000 -0.081 0.000 0.820 188 A HN 0.361 nan 8.150 nan 0.000 0.451 189 Q N -1.052 118.711 119.800 -0.061 0.000 2.135 189 Q HA 0.114 4.452 4.340 -0.005 0.000 0.231 189 Q C -0.344 175.610 176.000 -0.077 0.000 0.817 189 Q CA -0.456 55.277 55.803 -0.116 0.000 1.073 189 Q CB 0.189 28.886 28.738 -0.068 0.000 1.176 189 Q HN 0.501 nan 8.270 nan 0.000 0.478 190 N N 0.874 119.570 118.700 -0.007 0.000 2.406 190 N HA 0.004 4.742 4.740 -0.005 0.000 0.269 190 N C 0.126 175.681 175.510 0.076 0.000 1.210 190 N CA 0.164 53.258 53.050 0.073 0.000 0.966 190 N CB 0.059 38.576 38.487 0.050 0.000 1.293 190 N HN 0.084 nan 8.380 nan 0.000 0.491 191 F N 2.400 122.353 119.950 0.004 0.000 2.069 191 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 191 F C 2.689 178.462 175.800 -0.045 0.000 1.113 191 F CA 2.451 60.423 58.000 -0.048 0.000 1.214 191 F CB -0.542 38.383 39.000 -0.125 0.000 0.978 191 F HN 0.580 nan 8.300 nan 0.000 0.474 192 R N 0.093 120.700 120.500 0.179 0.000 2.115 192 R HA -0.067 4.270 4.340 -0.005 0.000 0.230 192 R C 1.897 178.236 176.300 0.065 0.000 1.111 192 R CA 1.581 57.733 56.100 0.087 0.000 0.976 192 R CB -1.632 28.701 30.300 0.056 0.000 0.870 192 R HN 0.358 nan 8.270 nan 0.000 0.445 193 L N 0.335 121.596 121.223 0.065 0.000 2.072 193 L HA 0.106 4.443 4.340 -0.005 0.000 0.205 193 L C 2.369 179.272 176.870 0.056 0.000 1.079 193 L CA 1.466 56.337 54.840 0.052 0.000 0.752 193 L CB -0.336 41.745 42.059 0.037 0.000 0.906 193 L HN 0.390 nan 8.230 nan 0.000 0.436 194 L N -0.738 120.515 121.223 0.051 0.000 1.994 194 L HA -0.218 4.120 4.340 -0.005 0.000 0.208 194 L C 2.727 179.634 176.870 0.061 0.000 1.071 194 L CA 1.639 56.510 54.840 0.051 0.000 0.745 194 L CB -0.972 41.115 42.059 0.046 0.000 0.892 194 L HN 0.484 nan 8.230 nan 0.000 0.431 195 S N -0.629 115.106 115.700 0.059 0.000 2.356 195 S HA -0.260 4.207 4.470 -0.005 0.000 0.223 195 S C 2.181 176.806 174.600 0.041 0.000 1.032 195 S CA 1.617 59.846 58.200 0.049 0.000 1.005 195 S CB -0.508 62.712 63.200 0.034 0.000 0.867 195 S HN 0.232 nan 8.310 nan 0.000 0.449 196 K N 1.655 122.084 120.400 0.047 0.000 2.032 196 K HA 0.082 4.399 4.320 -0.005 0.000 0.209 196 K C 2.536 179.219 176.600 0.139 0.000 1.048 196 K CA 1.381 57.701 56.287 0.054 0.000 0.927 196 K CB -1.514 31.028 32.500 0.070 0.000 0.712 196 K HN 0.677 nan 8.250 nan 0.000 0.441 197 A N 0.028 122.943 122.820 0.157 0.000 1.940 197 A HA 0.033 4.350 4.320 -0.005 0.000 0.219 197 A C 2.554 180.273 177.584 0.225 0.000 1.176 197 A CA 1.987 54.150 52.037 0.210 0.000 0.631 197 A CB -1.315 17.746 19.000 0.102 0.000 0.814 197 A HN 0.643 nan 8.150 nan 0.000 0.446 198 G N -0.405 108.469 108.800 0.122 0.000 2.598 198 G HA2 -0.030 3.927 3.960 -0.005 0.000 0.215 198 G HA3 -0.030 3.927 3.960 -0.005 0.000 0.215 198 G C 1.694 176.634 174.900 0.067 0.000 1.131 198 G CA 1.311 46.463 45.100 0.087 0.000 0.785 198 G HN 0.841 nan 8.290 nan 0.000 0.539 199 S N -0.458 115.255 115.700 0.021 0.000 2.515 199 S HA -0.014 4.453 4.470 -0.005 0.000 0.231 199 S C 1.799 176.280 174.600 -0.199 0.000 0.987 199 S CA 0.338 58.468 58.200 -0.117 0.000 0.936 199 S CB -0.501 62.565 63.200 -0.223 0.000 0.766 199 S HN 0.430 nan 8.310 nan 0.000 0.528 200 Y N 1.571 121.873 120.300 0.002 0.000 2.544 200 Y HA 0.252 4.799 4.550 -0.005 0.000 0.286 200 Y C 1.331 177.232 175.900 0.000 0.000 1.141 200 Y CA 0.030 58.131 58.100 0.001 0.000 1.299 200 Y CB -0.549 37.912 38.460 0.002 0.000 1.030 200 Y HN 0.318 nan 8.280 nan 0.000 0.543 201 N N 0.596 119.365 118.700 0.114 0.000 2.725 201 N HA -0.238 4.499 4.740 -0.005 0.000 0.249 201 N C -0.836 174.715 175.510 0.069 0.000 1.103 201 N CA 0.620 53.710 53.050 0.068 0.000 0.707 201 N CB -0.877 37.633 38.487 0.039 0.000 1.043 201 N HN 0.334 nan 8.380 nan 0.000 0.553 202 K N -0.085 120.368 120.400 0.088 0.000 2.123 202 K HA 0.515 4.833 4.320 -0.005 0.000 0.248 202 K C -2.393 174.224 176.600 0.028 0.000 0.969 202 K CA -2.041 54.275 56.287 0.049 0.000 0.882 202 K CB 0.939 33.467 32.500 0.047 0.000 1.080 202 K HN -0.049 nan 8.250 nan 0.000 0.441 203 P HA -0.036 nan 4.420 nan 0.000 0.266 203 P C -1.097 176.203 177.300 -0.001 0.000 1.193 203 P CA -0.100 62.992 63.100 -0.013 0.000 0.770 203 P CB 0.493 32.169 31.700 -0.040 0.000 0.836 204 V N 4.442 124.354 119.914 -0.003 0.000 2.487 204 V HA 0.310 4.427 4.120 -0.005 0.000 0.298 204 V C 0.033 176.126 176.094 -0.002 0.000 1.028 204 V CA -0.675 61.627 62.300 0.004 0.000 0.860 204 V CB 1.661 33.491 31.823 0.012 0.000 0.991 204 V HN 0.416 nan 8.190 nan 0.000 0.427 205 L N 5.747 126.976 121.223 0.009 0.000 2.257 205 L HA 0.596 4.933 4.340 -0.005 0.000 0.290 205 L C -0.825 176.068 176.870 0.038 0.000 1.044 205 L CA -0.538 54.314 54.840 0.020 0.000 0.810 205 L CB 1.123 43.197 42.059 0.025 0.000 1.193 205 L HN 0.631 nan 8.230 nan 0.000 0.425 206 L N 6.038 127.297 121.223 0.061 0.000 2.280 206 L HA 0.412 4.750 4.340 -0.005 0.000 0.287 206 L C -0.590 176.405 176.870 0.207 0.000 1.023 206 L CA -0.150 54.757 54.840 0.111 0.000 0.819 206 L CB 1.019 43.130 42.059 0.087 0.000 1.212 206 L HN 0.486 nan 8.230 nan 0.000 0.420 207 K N 4.971 125.440 120.400 0.115 0.000 2.234 207 K HA 0.299 4.616 4.320 -0.005 0.000 0.282 207 K C -0.174 176.363 176.600 -0.105 0.000 1.039 207 K CA -0.649 55.651 56.287 0.021 0.000 0.928 207 K CB 1.094 33.584 32.500 -0.017 0.000 1.039 207 K HN 0.553 nan 8.250 nan 0.000 0.470 208 R N 1.635 121.804 120.500 -0.552 0.000 2.484 208 R HA -0.004 4.333 4.340 -0.005 0.000 0.293 208 R C 0.128 176.206 176.300 -0.370 0.000 1.023 208 R CA 0.023 55.552 56.100 -0.951 0.000 1.037 208 R CB 0.297 29.766 30.300 -1.384 0.000 0.951 208 R HN 0.825 nan 8.270 nan 0.000 0.418 209 G N 3.721 112.361 108.800 -0.267 0.000 2.432 209 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.239 209 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.239 209 G C 0.579 175.349 174.900 -0.216 0.000 1.291 209 G CA -0.566 44.397 45.100 -0.228 0.000 0.863 209 G HN 0.792 nan 8.290 nan 0.000 0.560 210 F N 1.317 121.214 119.950 -0.088 0.000 2.604 210 F HA 0.082 4.606 4.527 -0.004 0.000 0.298 210 F C 1.904 177.672 175.800 -0.052 0.000 1.131 210 F CA 0.493 58.449 58.000 -0.074 0.000 1.457 210 F CB -0.100 38.869 39.000 -0.051 0.000 1.095 210 F HN 0.335 nan 8.300 nan 0.000 0.574 211 M N -0.561 118.785 119.600 -0.422 0.000 2.356 211 M HA 0.372 4.849 4.480 -0.005 0.000 0.262 211 M C -1.091 175.118 176.300 -0.153 0.000 1.097 211 M CA 0.256 55.408 55.300 -0.247 0.000 0.991 211 M CB -1.172 31.186 32.600 -0.404 0.000 1.450 211 M HN -0.058 nan 8.290 nan 0.000 0.495 212 N N 2.614 121.225 118.700 -0.148 0.000 2.443 212 N HA 0.383 5.120 4.740 -0.005 0.000 0.295 212 N C -0.176 175.308 175.510 -0.044 0.000 1.076 212 N CA 0.137 53.133 53.050 -0.090 0.000 0.919 212 N CB 1.771 40.199 38.487 -0.098 0.000 1.176 212 N HN 0.358 nan 8.380 nan 0.000 0.487 213 T N -1.557 112.995 114.554 -0.004 0.000 2.813 213 T HA 0.295 4.642 4.350 -0.005 0.000 0.297 213 T C 1.915 176.648 174.700 0.055 0.000 1.036 213 T CA -0.511 61.603 62.100 0.023 0.000 1.044 213 T CB 0.503 69.391 68.868 0.035 0.000 0.993 213 T HN 0.372 nan 8.240 nan 0.000 0.535 214 I N 0.392 121.005 120.570 0.072 0.000 2.208 214 I HA -0.157 4.011 4.170 -0.005 0.000 0.245 214 I C 2.885 179.049 176.117 0.078 0.000 1.097 214 I CA 1.846 63.217 61.300 0.118 0.000 1.363 214 I CB -0.419 37.636 38.000 0.092 0.000 1.051 214 I HN 0.902 nan 8.210 nan 0.000 0.413 215 E N 1.201 121.446 120.200 0.075 0.000 2.077 215 E HA -0.265 4.082 4.350 -0.005 0.000 0.193 215 E C 1.996 178.618 176.600 0.037 0.000 0.989 215 E CA 1.442 57.904 56.400 0.103 0.000 0.800 215 E CB 0.038 29.822 29.700 0.140 0.000 0.746 215 E HN 0.499 nan 8.360 nan 0.000 0.452 216 E N -0.347 119.875 120.200 0.037 0.000 2.110 216 E HA -0.173 4.175 4.350 -0.005 0.000 0.193 216 E C 1.807 178.403 176.600 -0.007 0.000 0.988 216 E CA 0.964 57.367 56.400 0.004 0.000 0.804 216 E CB -0.217 29.489 29.700 0.011 0.000 0.745 216 E HN 0.281 nan 8.360 nan 0.000 0.458 217 F N 1.366 121.226 119.950 -0.150 0.000 2.102 217 F HA -0.134 4.390 4.527 -0.005 0.000 0.298 217 F C 1.771 177.415 175.800 -0.259 0.000 1.105 217 F CA 1.272 59.166 58.000 -0.176 0.000 1.239 217 F CB -0.374 38.546 39.000 -0.134 0.000 0.991 217 F HN -0.068 nan 8.300 nan 0.000 0.474 218 L N -0.486 120.487 121.223 -0.417 0.000 2.141 218 L HA -0.217 4.120 4.340 -0.005 0.000 0.209 218 L C 2.596 179.079 176.870 -0.646 0.000 1.094 218 L CA 0.842 55.235 54.840 -0.745 0.000 0.763 218 L CB -0.653 40.757 42.059 -1.081 0.000 0.908 218 L HN 0.227 nan 8.230 nan 0.000 0.437 219 L N -1.143 119.817 121.223 -0.438 0.000 2.093 219 L HA -0.185 4.152 4.340 -0.005 0.000 0.208 219 L C 2.711 179.109 176.870 -0.786 0.000 1.085 219 L CA 0.919 55.468 54.840 -0.484 0.000 0.755 219 L CB -0.161 41.692 42.059 -0.344 0.000 0.904 219 L HN 0.210 nan 8.230 nan 0.000 0.435 220 S N -0.202 115.188 115.700 -0.517 0.000 2.359 220 S HA -0.211 4.256 4.470 -0.005 0.000 0.224 220 S C 2.129 176.544 174.600 -0.307 0.000 1.035 220 S CA 1.303 59.279 58.200 -0.373 0.000 1.018 220 S CB -0.280 62.836 63.200 -0.140 0.000 0.876 220 S HN 0.544 nan 8.310 nan 0.000 0.448 221 A N 1.186 123.789 122.820 -0.362 0.000 1.940 221 A HA -0.200 4.117 4.320 -0.005 0.000 0.219 221 A C 1.987 179.412 177.584 -0.264 0.000 1.176 221 A CA 2.089 53.929 52.037 -0.327 0.000 0.631 221 A CB -0.703 18.015 19.000 -0.471 0.000 0.814 221 A HN 0.512 nan 8.150 nan 0.000 0.446 222 E N -1.029 118.971 120.200 -0.333 0.000 2.110 222 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 222 E C 1.607 178.168 176.600 -0.065 0.000 0.988 222 E CA 1.475 57.745 56.400 -0.217 0.000 0.804 222 E CB -0.390 29.174 29.700 -0.226 0.000 0.745 222 E HN 0.693 nan 8.360 nan 0.000 0.458 223 Y N 0.066 120.314 120.300 -0.087 0.000 2.293 223 Y HA -0.076 4.472 4.550 -0.004 0.000 0.291 223 Y C 2.055 177.927 175.900 -0.046 0.000 1.137 223 Y CA 0.673 58.737 58.100 -0.061 0.000 1.202 223 Y CB -0.509 37.889 38.460 -0.103 0.000 0.990 223 Y HN 0.132 nan 8.280 nan 0.000 0.537 224 I N -0.531 120.085 120.570 0.077 0.000 2.193 224 I HA -0.249 3.919 4.170 -0.005 0.000 0.240 224 I C 2.616 178.747 176.117 0.023 0.000 1.084 224 I CA 1.103 62.423 61.300 0.035 0.000 1.365 224 I CB -0.775 37.221 38.000 -0.007 0.000 1.064 224 I HN 0.091 nan 8.210 nan 0.000 0.410 225 A N 1.238 124.054 122.820 -0.006 0.000 1.948 225 A HA -0.271 4.046 4.320 -0.005 0.000 0.220 225 A C 2.066 179.665 177.584 0.025 0.000 1.177 225 A CA 2.168 54.204 52.037 -0.001 0.000 0.636 225 A CB -0.850 18.131 19.000 -0.031 0.000 0.815 225 A HN 0.454 nan 8.150 nan 0.000 0.449 226 N N 0.503 119.231 118.700 0.047 0.000 2.137 226 N HA -0.114 4.624 4.740 -0.005 0.000 0.190 226 N C 1.656 177.191 175.510 0.042 0.000 1.017 226 N CA 1.609 54.693 53.050 0.056 0.000 0.859 226 N CB -0.520 38.026 38.487 0.099 0.000 1.002 226 N HN 0.465 nan 8.380 nan 0.000 0.428 227 S N -0.489 115.234 115.700 0.039 0.000 2.584 227 S HA 0.091 4.558 4.470 -0.005 0.000 0.240 227 S C 1.411 176.022 174.600 0.018 0.000 0.975 227 S CA 0.756 58.970 58.200 0.022 0.000 0.949 227 S CB -0.238 62.973 63.200 0.019 0.000 0.761 227 S HN 0.625 nan 8.310 nan 0.000 0.536 228 G N 1.692 110.508 108.800 0.027 0.000 2.141 228 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.242 228 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.242 228 G C -0.184 174.734 174.900 0.030 0.000 0.982 228 G CA -0.081 45.037 45.100 0.031 0.000 0.662 228 G HN 0.478 nan 8.290 nan 0.000 0.527 229 N N 0.723 119.439 118.700 0.026 0.000 2.518 229 N HA 0.503 5.240 4.740 -0.005 0.000 0.254 229 N C 0.974 176.493 175.510 0.016 0.000 0.979 229 N CA 0.265 53.329 53.050 0.024 0.000 0.930 229 N CB 1.161 39.664 38.487 0.026 0.000 1.152 229 N HN 0.310 nan 8.380 nan 0.000 0.505 230 T N -0.410 114.156 114.554 0.021 0.000 3.214 230 T HA 0.227 4.574 4.350 -0.005 0.000 0.264 230 T C 0.318 175.016 174.700 -0.004 0.000 1.012 230 T CA -0.254 61.851 62.100 0.010 0.000 0.901 230 T CB -0.353 68.547 68.868 0.053 0.000 1.070 230 T HN 0.291 nan 8.240 nan 0.000 0.561 231 K N 2.025 122.422 120.400 -0.006 0.000 2.715 231 K HA 0.323 4.640 4.320 -0.005 0.000 0.248 231 K C -0.513 176.065 176.600 -0.036 0.000 1.276 231 K CA 0.005 56.280 56.287 -0.020 0.000 1.209 231 K CB -0.478 32.014 32.500 -0.014 0.000 1.509 231 K HN 0.529 nan 8.250 nan 0.000 0.261 232 I N 2.060 122.594 120.570 -0.060 0.000 2.354 232 I HA 0.287 4.454 4.170 -0.005 0.000 0.292 232 I C -0.048 176.015 176.117 -0.090 0.000 0.989 232 I CA -0.820 60.432 61.300 -0.080 0.000 1.188 232 I CB 1.307 39.233 38.000 -0.124 0.000 1.342 232 I HN 0.130 nan 8.210 nan 0.000 0.457 233 I N 7.147 127.682 120.570 -0.059 0.000 2.339 233 I HA 0.350 4.517 4.170 -0.005 0.000 0.290 233 I C -0.335 175.777 176.117 -0.008 0.000 0.994 233 I CA -0.379 60.898 61.300 -0.039 0.000 1.191 233 I CB 1.079 39.065 38.000 -0.022 0.000 1.343 233 I HN 0.327 nan 8.210 nan 0.000 0.458 234 L N 5.752 126.977 121.223 0.003 0.000 2.357 234 L HA 0.529 4.867 4.340 -0.005 0.000 0.273 234 L C -0.455 176.533 176.870 0.197 0.000 1.080 234 L CA -0.531 54.369 54.840 0.100 0.000 0.803 234 L CB 1.742 43.783 42.059 -0.030 0.000 1.174 234 L HN 0.614 nan 8.230 nan 0.000 0.443 235 C N 2.472 121.954 119.300 0.304 0.000 2.432 235 C HA 0.396 4.854 4.460 -0.005 0.000 0.334 235 C C -0.164 174.857 174.990 0.051 0.000 1.155 235 C CA -0.660 58.449 59.018 0.152 0.000 1.335 235 C CB 1.015 28.807 27.740 0.088 0.000 1.964 235 C HN 0.843 nan 8.230 nan 0.000 0.444 236 E N 3.549 123.768 120.200 0.033 0.000 2.316 236 E HA 0.475 4.822 4.350 -0.005 0.000 0.275 236 E C 0.510 177.088 176.600 -0.036 0.000 1.029 236 E CA 0.161 56.523 56.400 -0.063 0.000 0.871 236 E CB 0.549 30.249 29.700 -0.000 0.000 1.022 236 E HN 0.698 nan 8.360 nan 0.000 0.418 237 R N 2.876 123.336 120.500 -0.066 0.000 2.569 237 R HA 0.469 4.807 4.340 -0.005 0.000 0.422 237 R C 0.196 176.500 176.300 0.006 0.000 0.980 237 R CA -0.143 55.955 56.100 -0.004 0.000 1.164 237 R CB -0.061 30.246 30.300 0.011 0.000 1.520 237 R HN 0.686 nan 8.270 nan 0.000 0.567 238 G N 0.928 109.718 108.800 -0.017 0.000 2.699 238 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.686 238 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.686 238 G C -0.519 174.389 174.900 0.014 0.000 1.301 238 G CA -0.450 44.646 45.100 -0.006 0.000 0.816 238 G HN 0.629 nan 8.290 nan 0.000 0.595 239 I N -2.468 118.112 120.570 0.017 0.000 2.892 239 I HA 0.872 5.039 4.170 -0.005 0.000 0.306 239 I C 0.113 176.266 176.117 0.061 0.000 1.078 239 I CA -1.587 59.751 61.300 0.062 0.000 1.032 239 I CB 2.223 40.237 38.000 0.024 0.000 1.229 239 I HN 0.790 nan 8.210 nan 0.000 0.435 240 R N 2.502 123.089 120.500 0.144 0.000 2.298 240 R HA 0.524 4.862 4.340 -0.005 0.000 0.310 240 R C -0.296 176.028 176.300 0.040 0.000 1.068 240 R CA 0.277 56.430 56.100 0.089 0.000 0.957 240 R CB 0.784 31.214 30.300 0.218 0.000 1.003 240 R HN 0.994 nan 8.270 nan 0.000 0.454 241 T N 0.682 115.212 114.554 -0.041 0.000 2.693 241 T HA 0.283 4.630 4.350 -0.005 0.000 0.278 241 T C 0.754 175.407 174.700 -0.078 0.000 0.994 241 T CA -0.739 61.303 62.100 -0.096 0.000 1.033 241 T CB 0.425 69.112 68.868 -0.301 0.000 1.342 241 T HN 0.501 nan 8.240 nan 0.000 0.538 242 F N -0.504 119.456 119.950 0.017 0.000 2.748 242 F HA 0.418 4.942 4.527 -0.005 0.000 0.299 242 F C 0.652 176.456 175.800 0.006 0.000 1.154 242 F CA -0.497 57.510 58.000 0.012 0.000 1.446 242 F CB -0.635 38.372 39.000 0.012 0.000 1.112 242 F HN 0.505 nan 8.300 nan 0.000 0.584 243 E N 2.905 122.793 120.200 -0.521 0.000 2.257 243 E HA 0.077 4.424 4.350 -0.005 0.000 0.278 243 E C 0.975 177.507 176.600 -0.113 0.000 1.049 243 E CA -0.257 55.972 56.400 -0.284 0.000 0.876 243 E CB 0.766 30.241 29.700 -0.375 0.000 1.035 243 E HN 0.543 nan 8.360 nan 0.000 0.419 244 K N 3.495 123.876 120.400 -0.031 0.000 2.379 244 K HA 0.157 4.475 4.320 -0.005 0.000 0.194 244 K C 1.178 177.764 176.600 -0.025 0.000 1.031 244 K CA 0.595 56.871 56.287 -0.018 0.000 1.037 244 K CB 0.363 32.871 32.500 0.013 0.000 0.824 244 K HN 0.308 nan 8.250 nan 0.000 0.516 245 A N 1.900 124.703 122.820 -0.028 0.000 2.168 245 A HA -0.009 4.308 4.320 -0.005 0.000 0.215 245 A C 1.025 178.590 177.584 -0.033 0.000 1.152 245 A CA 1.071 53.093 52.037 -0.024 0.000 0.716 245 A CB -0.402 18.587 19.000 -0.019 0.000 0.794 245 A HN 0.576 nan 8.150 nan 0.000 0.465 246 T N -5.259 109.267 114.554 -0.047 0.000 2.906 246 T HA 0.537 4.884 4.350 -0.005 0.000 0.295 246 T C 0.488 175.155 174.700 -0.056 0.000 1.075 246 T CA -0.647 61.424 62.100 -0.048 0.000 1.005 246 T CB 1.923 70.759 68.868 -0.054 0.000 1.136 246 T HN 0.147 nan 8.240 nan 0.000 0.498 247 R N 0.658 121.127 120.500 -0.051 0.000 2.066 247 R HA 0.077 4.414 4.340 -0.005 0.000 0.232 247 R C 0.304 176.552 176.300 -0.087 0.000 1.131 247 R CA 1.130 57.191 56.100 -0.065 0.000 0.955 247 R CB 0.052 30.321 30.300 -0.051 0.000 0.851 247 R HN 0.655 nan 8.270 nan 0.000 0.432 248 N N -1.344 117.315 118.700 -0.069 0.000 2.571 248 N HA 0.176 4.913 4.740 -0.005 0.000 0.273 248 N C -1.470 174.004 175.510 -0.059 0.000 1.340 248 N CA -0.485 52.527 53.050 -0.065 0.000 0.789 248 N CB 2.266 40.730 38.487 -0.037 0.000 1.514 248 N HN -0.151 nan 8.380 nan 0.000 0.499 249 T N 1.404 115.921 114.554 -0.062 0.000 2.753 249 T HA 0.235 4.582 4.350 -0.005 0.000 0.297 249 T C 0.188 174.864 174.700 -0.039 0.000 0.981 249 T CA -0.439 61.620 62.100 -0.068 0.000 0.956 249 T CB 0.360 69.164 68.868 -0.106 0.000 0.936 249 T HN 0.217 nan 8.240 nan 0.000 0.463 250 L N 3.852 125.059 121.223 -0.027 0.000 2.513 250 L HA 0.181 4.518 4.340 -0.005 0.000 0.272 250 L C 0.364 177.225 176.870 -0.014 0.000 1.187 250 L CA 0.175 55.007 54.840 -0.013 0.000 0.895 250 L CB 0.259 42.316 42.059 -0.003 0.000 1.147 250 L HN 0.477 nan 8.230 nan 0.000 0.483 251 D N 4.535 124.928 120.400 -0.012 0.000 2.564 251 D HA 0.029 4.667 4.640 -0.005 0.000 0.226 251 D C 1.158 177.461 176.300 0.005 0.000 1.149 251 D CA -0.175 53.821 54.000 -0.006 0.000 0.994 251 D CB 0.104 40.898 40.800 -0.010 0.000 1.029 251 D HN 0.572 nan 8.370 nan 0.000 0.517 252 I N 1.474 122.047 120.570 0.006 0.000 2.361 252 I HA -0.214 3.953 4.170 -0.005 0.000 0.251 252 I C 1.877 178.004 176.117 0.017 0.000 1.133 252 I CA 1.241 62.549 61.300 0.013 0.000 1.413 252 I CB -0.028 37.977 38.000 0.009 0.000 1.073 252 I HN 0.167 nan 8.210 nan 0.000 0.424 253 S N 0.692 116.401 115.700 0.016 0.000 2.419 253 S HA -0.139 4.328 4.470 -0.005 0.000 0.235 253 S C 2.170 176.786 174.600 0.028 0.000 1.019 253 S CA 1.008 59.220 58.200 0.020 0.000 0.982 253 S CB -0.577 62.635 63.200 0.020 0.000 0.789 253 S HN 0.651 nan 8.310 nan 0.000 0.490 254 A N 0.992 123.831 122.820 0.031 0.000 2.019 254 A HA -0.007 4.310 4.320 -0.005 0.000 0.219 254 A C 2.240 179.858 177.584 0.057 0.000 1.164 254 A CA 1.098 53.164 52.037 0.048 0.000 0.644 254 A CB -0.642 18.387 19.000 0.048 0.000 0.805 254 A HN 0.354 nan 8.150 nan 0.000 0.449 255 V N 1.122 121.063 119.914 0.045 0.000 2.229 255 V HA -0.140 3.978 4.120 -0.005 0.000 0.243 255 V C -0.048 176.063 176.094 0.029 0.000 1.042 255 V CA 2.385 64.709 62.300 0.040 0.000 1.000 255 V CB -1.446 30.393 31.823 0.027 0.000 0.637 255 V HN 0.430 nan 8.190 nan 0.000 0.446 256 P HA -0.141 nan 4.420 nan 0.000 0.218 256 P C 1.824 179.143 177.300 0.031 0.000 1.149 256 P CA 1.633 64.744 63.100 0.019 0.000 0.817 256 P CB -0.043 31.666 31.700 0.014 0.000 0.785 257 I N -0.523 120.069 120.570 0.036 0.000 2.179 257 I HA -0.232 3.936 4.170 -0.005 0.000 0.242 257 I C 2.640 178.783 176.117 0.043 0.000 1.088 257 I CA 1.493 62.818 61.300 0.042 0.000 1.357 257 I CB -0.595 37.432 38.000 0.045 0.000 1.051 257 I HN -0.171 nan 8.210 nan 0.000 0.409 258 I N 0.203 120.798 120.570 0.042 0.000 2.315 258 I HA -0.242 3.925 4.170 -0.005 0.000 0.248 258 I C 2.682 178.818 176.117 0.031 0.000 1.117 258 I CA 1.185 62.498 61.300 0.021 0.000 1.404 258 I CB -0.373 37.644 38.000 0.028 0.000 1.071 258 I HN 0.136 nan 8.210 nan 0.000 0.419 259 R N 0.325 120.859 120.500 0.056 0.000 2.127 259 R HA -0.183 4.154 4.340 -0.005 0.000 0.238 259 R C 2.522 178.869 176.300 0.079 0.000 1.134 259 R CA 1.381 57.532 56.100 0.086 0.000 0.975 259 R CB -0.311 30.033 30.300 0.073 0.000 0.865 259 R HN 0.146 nan 8.270 nan 0.000 0.447 260 K N 0.560 120.997 120.400 0.062 0.000 2.044 260 K HA -0.064 4.254 4.320 -0.005 0.000 0.204 260 K C 1.878 178.522 176.600 0.074 0.000 1.049 260 K CA 1.056 57.382 56.287 0.064 0.000 0.945 260 K CB -0.006 32.525 32.500 0.052 0.000 0.724 260 K HN 0.172 nan 8.250 nan 0.000 0.440 261 E N 0.429 120.669 120.200 0.066 0.000 2.107 261 E HA 0.052 4.400 4.350 -0.005 0.000 0.191 261 E C 0.734 177.380 176.600 0.077 0.000 0.982 261 E CA 0.645 57.096 56.400 0.084 0.000 0.809 261 E CB 0.148 29.898 29.700 0.085 0.000 0.756 261 E HN 0.334 nan 8.360 nan 0.000 0.459 262 S N -1.159 114.551 115.700 0.016 0.000 2.566 262 S HA 0.238 4.705 4.470 -0.005 0.000 0.298 262 S C 0.338 174.932 174.600 -0.010 0.000 1.083 262 S CA -0.637 57.523 58.200 -0.068 0.000 0.978 262 S CB 0.806 63.867 63.200 -0.232 0.000 1.073 262 S HN 0.269 nan 8.310 nan 0.000 0.491 263 H N 2.370 121.440 119.070 0.001 0.000 2.539 263 H HA 0.462 5.015 4.556 -0.005 0.000 0.267 263 H C 0.091 175.386 175.328 -0.055 0.000 0.982 263 H CA -0.168 55.884 56.048 0.006 0.000 1.146 263 H CB -0.329 29.452 29.762 0.032 0.000 1.382 263 H HN 0.245 nan 8.280 nan 0.000 0.577 264 L N 1.934 122.980 121.223 -0.294 0.000 2.395 264 L HA 0.331 4.669 4.340 -0.005 0.000 0.269 264 L C -2.082 174.711 176.870 -0.128 0.000 1.133 264 L CA -2.472 52.229 54.840 -0.232 0.000 0.812 264 L CB 0.742 42.603 42.059 -0.330 0.000 1.125 264 L HN 0.057 nan 8.230 nan 0.000 0.452 265 P HA 0.035 nan 4.420 nan 0.000 0.264 265 P C -0.787 176.566 177.300 0.088 0.000 1.183 265 P CA 0.130 63.115 63.100 -0.192 0.000 0.763 265 P CB 0.550 32.133 31.700 -0.194 0.000 0.807 266 I N 4.087 124.897 120.570 0.400 0.000 2.410 266 I HA 0.277 4.445 4.170 -0.005 0.000 0.286 266 I C -0.981 175.250 176.117 0.190 0.000 1.009 266 I CA -0.630 60.811 61.300 0.235 0.000 1.111 266 I CB 0.533 38.636 38.000 0.172 0.000 1.262 266 I HN 0.142 nan 8.210 nan 0.000 0.443 267 L N 6.779 128.075 121.223 0.122 0.000 2.365 267 L HA 0.688 5.025 4.340 -0.005 0.000 0.267 267 L C -0.643 176.269 176.870 0.070 0.000 1.033 267 L CA -1.212 53.666 54.840 0.065 0.000 0.802 267 L CB 1.651 43.729 42.059 0.032 0.000 1.267 267 L HN 0.232 nan 8.230 nan 0.000 0.457 268 V N -0.125 119.824 119.914 0.058 0.000 2.680 268 V HA 0.240 4.357 4.120 -0.005 0.000 0.309 268 V C -0.767 175.367 176.094 0.066 0.000 1.052 268 V CA -0.551 61.788 62.300 0.065 0.000 0.908 268 V CB 2.068 33.938 31.823 0.079 0.000 1.001 268 V HN 0.650 nan 8.190 nan 0.000 0.431 269 D N 6.147 126.590 120.400 0.070 0.000 2.467 269 D HA 0.321 4.958 4.640 -0.005 0.000 0.220 269 D C -1.548 174.799 176.300 0.079 0.000 1.103 269 D CA -2.049 52.008 54.000 0.095 0.000 0.886 269 D CB 1.938 42.818 40.800 0.133 0.000 1.025 269 D HN 0.259 nan 8.370 nan 0.000 0.514 270 P HA 0.004 nan 4.420 nan 0.000 0.241 270 P C 0.824 178.131 177.300 0.012 0.000 1.191 270 P CA 0.201 63.328 63.100 0.045 0.000 0.771 270 P CB 0.684 32.419 31.700 0.059 0.000 0.929 271 S N -0.095 115.592 115.700 -0.020 0.000 2.356 271 S HA -0.049 4.419 4.470 -0.005 0.000 0.219 271 S C 1.672 176.149 174.600 -0.205 0.000 1.036 271 S CA 0.918 59.030 58.200 -0.147 0.000 0.965 271 S CB -0.998 62.036 63.200 -0.277 0.000 0.864 271 S HN 0.376 nan 8.310 nan 0.000 0.471 272 H N 1.362 120.446 119.070 0.023 0.000 2.548 272 H HA 0.153 4.706 4.556 -0.004 0.000 0.268 272 H C 2.382 177.705 175.328 -0.008 0.000 0.975 272 H CA 0.955 57.007 56.048 0.007 0.000 1.195 272 H CB 0.094 29.864 29.762 0.013 0.000 1.397 272 H HN 0.396 nan 8.280 nan 0.000 0.572 273 S N -0.501 115.247 115.700 0.079 0.000 2.317 273 S HA -0.067 4.400 4.470 -0.005 0.000 0.212 273 S C 2.544 177.146 174.600 0.003 0.000 1.030 273 S CA 0.628 58.849 58.200 0.035 0.000 0.970 273 S CB -1.020 62.196 63.200 0.026 0.000 0.928 273 S HN 0.414 nan 8.310 nan 0.000 0.451 274 G N 1.420 110.217 108.800 -0.005 0.000 2.469 274 G HA2 0.182 4.140 3.960 -0.005 0.000 0.219 274 G HA3 0.182 4.140 3.960 -0.005 0.000 0.219 274 G C 1.331 176.217 174.900 -0.024 0.000 1.150 274 G CA 0.884 45.973 45.100 -0.018 0.000 0.763 274 G HN 1.680 nan 8.290 nan 0.000 0.561 275 G N -0.949 107.834 108.800 -0.027 0.000 2.179 275 G HA2 -0.285 3.673 3.960 -0.005 0.000 0.257 275 G HA3 -0.285 3.673 3.960 -0.005 0.000 0.257 275 G C 0.291 175.170 174.900 -0.035 0.000 1.010 275 G CA 0.635 45.715 45.100 -0.033 0.000 0.736 275 G HN 0.805 nan 8.290 nan 0.000 0.513 276 R N -1.531 118.949 120.500 -0.034 0.000 2.564 276 R HA 0.521 4.859 4.340 -0.005 0.000 0.284 276 R C 1.112 177.399 176.300 -0.022 0.000 1.031 276 R CA -0.864 55.219 56.100 -0.027 0.000 0.904 276 R CB 1.139 31.426 30.300 -0.021 0.000 1.199 276 R HN 0.087 nan 8.270 nan 0.000 0.443 277 R N 1.232 121.721 120.500 -0.019 0.000 2.117 277 R HA -0.182 4.156 4.340 -0.005 0.000 0.243 277 R C 0.985 177.287 176.300 0.002 0.000 1.143 277 R CA 2.403 58.499 56.100 -0.007 0.000 0.968 277 R CB 0.055 30.351 30.300 -0.008 0.000 0.863 277 R HN 0.679 nan 8.270 nan 0.000 0.444 278 D N -0.417 119.981 120.400 -0.003 0.000 2.348 278 D HA -0.137 4.500 4.640 -0.005 0.000 0.216 278 D C 1.568 177.867 176.300 -0.001 0.000 0.970 278 D CA 0.776 54.775 54.000 -0.001 0.000 0.889 278 D CB -0.121 40.676 40.800 -0.005 0.000 0.912 278 D HN 0.337 nan 8.370 nan 0.000 0.524 279 L N -0.080 121.141 121.223 -0.003 0.000 2.554 279 L HA 0.108 4.445 4.340 -0.005 0.000 0.225 279 L C 2.140 179.013 176.870 0.005 0.000 1.104 279 L CA -0.080 54.759 54.840 -0.002 0.000 0.866 279 L CB 0.348 42.402 42.059 -0.007 0.000 1.047 279 L HN -0.090 nan 8.230 nan 0.000 0.468 280 V N 0.565 120.485 119.914 0.011 0.000 2.295 280 V HA -0.303 3.814 4.120 -0.005 0.000 0.246 280 V C 2.273 178.384 176.094 0.029 0.000 1.049 280 V CA 1.967 64.282 62.300 0.025 0.000 1.024 280 V CB -0.219 31.628 31.823 0.039 0.000 0.648 280 V HN 0.326 nan 8.190 nan 0.000 0.447 281 I N -0.214 120.369 120.570 0.021 0.000 2.233 281 I HA -0.109 4.058 4.170 -0.005 0.000 0.243 281 I C -0.144 175.975 176.117 0.003 0.000 1.093 281 I CA 1.309 62.615 61.300 0.010 0.000 1.380 281 I CB -1.555 36.446 38.000 0.001 0.000 1.067 281 I HN 0.348 nan 8.210 nan 0.000 0.413 282 P HA -0.176 nan 4.420 nan 0.000 0.216 282 P C 1.901 179.203 177.300 0.002 0.000 1.153 282 P CA 1.587 64.685 63.100 -0.003 0.000 0.858 282 P CB -0.027 31.671 31.700 -0.003 0.000 0.789 283 L N -1.441 119.789 121.223 0.011 0.000 2.156 283 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 283 L C 2.319 179.213 176.870 0.039 0.000 1.095 283 L CA 1.260 56.112 54.840 0.020 0.000 0.770 283 L CB -0.957 41.115 42.059 0.021 0.000 0.914 283 L HN -0.021 nan 8.230 nan 0.000 0.439 284 S N -0.266 115.463 115.700 0.048 0.000 2.368 284 S HA -0.117 4.350 4.470 -0.005 0.000 0.224 284 S C 2.063 176.683 174.600 0.033 0.000 1.029 284 S CA 0.971 59.221 58.200 0.083 0.000 0.988 284 S CB -0.191 63.061 63.200 0.087 0.000 0.838 284 S HN 0.359 nan 8.310 nan 0.000 0.462 285 R N 1.260 121.753 120.500 -0.011 0.000 2.073 285 R HA -0.049 4.288 4.340 -0.005 0.000 0.234 285 R C 2.659 178.932 176.300 -0.045 0.000 1.134 285 R CA 1.336 57.404 56.100 -0.052 0.000 0.952 285 R CB -0.612 29.662 30.300 -0.044 0.000 0.850 285 R HN 0.423 nan 8.270 nan 0.000 0.433 286 A N 1.251 124.061 122.820 -0.016 0.000 1.908 286 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 286 A C 2.380 179.967 177.584 0.004 0.000 1.181 286 A CA 1.870 53.902 52.037 -0.009 0.000 0.627 286 A CB -0.701 18.300 19.000 0.002 0.000 0.818 286 A HN 0.434 nan 8.150 nan 0.000 0.445 287 A N -0.279 122.565 122.820 0.040 0.000 1.877 287 A HA -0.130 4.187 4.320 -0.005 0.000 0.216 287 A C 2.233 179.871 177.584 0.090 0.000 1.186 287 A CA 1.598 53.692 52.037 0.095 0.000 0.620 287 A CB -0.624 18.484 19.000 0.181 0.000 0.822 287 A HN 0.633 nan 8.150 nan 0.000 0.443 288 I N -0.722 119.834 120.570 -0.023 0.000 2.226 288 I HA -0.210 3.957 4.170 -0.005 0.000 0.245 288 I C 2.670 178.691 176.117 -0.159 0.000 1.100 288 I CA 1.345 62.481 61.300 -0.274 0.000 1.374 288 I CB -0.179 37.315 38.000 -0.843 0.000 1.057 288 I HN 0.335 nan 8.210 nan 0.000 0.413 289 A N -0.239 122.511 122.820 -0.117 0.000 1.902 289 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 289 A C 2.397 179.951 177.584 -0.050 0.000 1.181 289 A CA 1.810 53.797 52.037 -0.083 0.000 0.623 289 A CB -1.122 17.838 19.000 -0.066 0.000 0.818 289 A HN 0.378 nan 8.150 nan 0.000 0.443 290 V N -0.875 119.021 119.914 -0.029 0.000 2.626 290 V HA 0.218 4.335 4.120 -0.005 0.000 0.252 290 V C 1.489 177.568 176.094 -0.024 0.000 1.067 290 V CA 2.085 64.375 62.300 -0.017 0.000 1.081 290 V CB -0.016 31.806 31.823 -0.002 0.000 0.686 290 V HN 1.310 nan 8.190 nan 0.000 0.468 291 G N -1.132 107.649 108.800 -0.031 0.000 2.147 291 G HA2 0.028 3.985 3.960 -0.005 0.000 0.128 291 G HA3 0.028 3.985 3.960 -0.005 0.000 0.128 291 G C 0.124 174.947 174.900 -0.127 0.000 1.026 291 G CA 0.029 45.090 45.100 -0.066 0.000 0.693 291 G HN 1.148 nan 8.290 nan 0.000 0.499 292 A N -0.407 122.403 122.820 -0.017 0.000 2.425 292 A HA 0.591 4.909 4.320 -0.005 0.000 0.242 292 A C 0.810 178.400 177.584 0.010 0.000 1.077 292 A CA 0.787 52.821 52.037 -0.006 0.000 0.781 292 A CB 0.167 19.252 19.000 0.142 0.000 1.020 292 A HN 0.603 nan 8.150 nan 0.000 0.494 293 H N 0.106 119.252 119.070 0.127 0.000 2.539 293 H HA 0.399 4.953 4.556 -0.005 0.000 0.267 293 H C 1.027 176.268 175.328 -0.145 0.000 0.982 293 H CA 0.962 57.061 56.048 0.084 0.000 1.146 293 H CB 0.341 30.134 29.762 0.052 0.000 1.382 293 H HN 0.997 nan 8.280 nan 0.000 0.577 294 G N 0.100 108.710 108.800 -0.317 0.000 2.320 294 G HA2 0.320 4.277 3.960 -0.005 0.000 0.297 294 G HA3 0.320 4.277 3.960 -0.005 0.000 0.297 294 G C -1.719 172.867 174.900 -0.524 0.000 1.344 294 G CA -0.547 44.025 45.100 -0.881 0.000 0.851 294 G HN 0.200 nan 8.290 nan 0.000 0.567 295 I N -2.055 118.253 120.570 -0.437 0.000 2.769 295 I HA 0.849 5.017 4.170 -0.005 0.000 0.298 295 I C -1.182 174.921 176.117 -0.023 0.000 1.128 295 I CA -1.348 59.894 61.300 -0.098 0.000 1.031 295 I CB 2.542 40.578 38.000 0.060 0.000 1.235 295 I HN 0.658 nan 8.210 nan 0.000 0.423 296 I N 5.606 126.203 120.570 0.045 0.000 2.389 296 I HA 0.644 4.812 4.170 -0.005 0.000 0.288 296 I C -1.378 174.811 176.117 0.120 0.000 0.999 296 I CA -0.649 60.700 61.300 0.082 0.000 1.129 296 I CB 1.493 39.539 38.000 0.078 0.000 1.288 296 I HN 0.474 nan 8.210 nan 0.000 0.444 297 V N 6.669 126.673 119.914 0.149 0.000 2.588 297 V HA 0.378 4.496 4.120 -0.005 0.000 0.304 297 V C -0.416 175.763 176.094 0.142 0.000 1.042 297 V CA -0.773 61.629 62.300 0.169 0.000 0.877 297 V CB 1.938 33.941 31.823 0.299 0.000 0.996 297 V HN 0.649 nan 8.190 nan 0.000 0.425 298 E N 2.768 123.022 120.200 0.090 0.000 2.259 298 E HA 0.526 4.873 4.350 -0.005 0.000 0.281 298 E C -1.164 175.496 176.600 0.100 0.000 1.037 298 E CA -0.224 56.222 56.400 0.077 0.000 0.854 298 E CB 1.837 31.546 29.700 0.016 0.000 1.051 298 E HN 0.439 nan 8.360 nan 0.000 0.409 299 V N 3.727 123.693 119.914 0.086 0.000 2.709 299 V HA 0.317 4.434 4.120 -0.005 0.000 0.308 299 V C -0.484 175.705 176.094 0.159 0.000 1.062 299 V CA -0.859 61.499 62.300 0.097 0.000 0.901 299 V CB 1.930 33.697 31.823 -0.092 0.000 1.003 299 V HN 0.672 nan 8.190 nan 0.000 0.425 300 H N 4.907 124.009 119.070 0.053 0.000 2.894 300 H HA 0.394 4.947 4.556 -0.005 0.000 0.367 300 H C -2.495 172.695 175.328 -0.230 0.000 1.144 300 H CA -1.606 54.427 56.048 -0.026 0.000 1.180 300 H CB 3.477 33.209 29.762 -0.051 0.000 1.758 300 H HN 0.280 nan 8.280 nan 0.000 0.541 301 P HA -0.072 nan 4.420 nan 0.000 0.215 301 P C -0.556 176.480 177.300 -0.440 0.000 1.153 301 P CA 1.388 63.904 63.100 -0.973 0.000 0.853 301 P CB 0.457 31.707 31.700 -0.750 0.000 0.788 302 E N -1.815 118.396 120.200 0.018 0.000 3.108 302 E HA 0.160 4.507 4.350 -0.005 0.000 0.228 302 E C -2.132 174.404 176.600 -0.107 0.000 1.176 302 E CA -1.617 54.762 56.400 -0.035 0.000 0.881 302 E CB 0.953 30.621 29.700 -0.054 0.000 1.354 302 E HN 0.137 nan 8.360 nan 0.000 0.400 303 P HA -0.210 nan 4.420 nan 0.000 0.217 303 P C 0.832 177.968 177.300 -0.274 0.000 1.148 303 P CA 1.179 64.100 63.100 -0.297 0.000 0.828 303 P CB 0.310 31.936 31.700 -0.122 0.000 0.783 304 E N -0.463 119.632 120.200 -0.176 0.000 2.338 304 E HA -0.121 4.226 4.350 -0.005 0.000 0.197 304 E C 1.239 177.748 176.600 -0.151 0.000 1.007 304 E CA 0.771 57.089 56.400 -0.137 0.000 0.849 304 E CB -0.178 29.464 29.700 -0.096 0.000 0.774 304 E HN 0.388 nan 8.360 nan 0.000 0.506 305 K N 0.113 120.398 120.400 -0.192 0.000 2.373 305 K HA 0.233 4.550 4.320 -0.005 0.000 0.202 305 K C 0.137 176.599 176.600 -0.230 0.000 1.025 305 K CA -0.297 55.891 56.287 -0.165 0.000 1.115 305 K CB 1.156 33.593 32.500 -0.104 0.000 0.858 305 K HN -0.060 nan 8.250 nan 0.000 0.525 306 A N 1.098 123.670 122.820 -0.413 0.000 2.483 306 A HA 0.108 4.425 4.320 -0.005 0.000 0.238 306 A C 1.065 178.516 177.584 -0.221 0.000 1.070 306 A CA -0.048 51.699 52.037 -0.485 0.000 0.770 306 A CB 0.168 18.747 19.000 -0.701 0.000 1.008 306 A HN 0.278 nan 8.150 nan 0.000 0.497 307 L N 1.363 122.482 121.223 -0.174 0.000 2.418 307 L HA 0.080 4.417 4.340 -0.005 0.000 0.218 307 L C 1.012 177.832 176.870 -0.084 0.000 1.125 307 L CA 1.133 55.846 54.840 -0.211 0.000 0.835 307 L CB -0.285 41.464 42.059 -0.516 0.000 0.953 307 L HN 0.826 nan 8.230 nan 0.000 0.454 308 S N -2.155 113.536 115.700 -0.015 0.000 2.543 308 S HA 0.310 4.778 4.470 -0.005 0.000 0.271 308 S C -0.519 174.109 174.600 0.047 0.000 1.148 308 S CA -0.760 57.480 58.200 0.066 0.000 0.914 308 S CB 1.695 65.007 63.200 0.186 0.000 1.096 308 S HN 0.248 nan 8.310 nan 0.000 0.471 309 D N 1.544 121.970 120.400 0.044 0.000 2.772 309 D HA -0.127 4.510 4.640 -0.005 0.000 0.233 309 D C 1.226 177.518 176.300 -0.014 0.000 1.143 309 D CA 1.514 55.539 54.000 0.042 0.000 0.700 309 D CB -1.181 39.692 40.800 0.121 0.000 1.076 309 D HN 0.857 nan 8.370 nan 0.000 0.430 310 G N 0.483 109.244 108.800 -0.065 0.000 2.422 310 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.218 310 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.218 310 G C 1.344 176.195 174.900 -0.081 0.000 1.146 310 G CA 1.057 46.086 45.100 -0.119 0.000 0.769 310 G HN 0.441 nan 8.290 nan 0.000 0.547 311 K N 0.734 121.100 120.400 -0.057 0.000 2.103 311 K HA -0.145 4.172 4.320 -0.005 0.000 0.207 311 K C 2.325 178.897 176.600 -0.046 0.000 1.048 311 K CA 1.624 57.882 56.287 -0.048 0.000 0.930 311 K CB -0.088 32.391 32.500 -0.036 0.000 0.716 311 K HN 0.547 nan 8.250 nan 0.000 0.444 312 Q N -0.072 119.694 119.800 -0.057 0.000 2.282 312 Q HA 0.135 4.473 4.340 -0.005 0.000 0.206 312 Q C -0.341 175.624 176.000 -0.058 0.000 0.878 312 Q CA -0.095 55.666 55.803 -0.071 0.000 0.944 312 Q CB 0.678 29.340 28.738 -0.127 0.000 1.100 312 Q HN -0.043 nan 8.270 nan 0.000 0.509 313 S N 1.873 117.550 115.700 -0.037 0.000 2.548 313 S HA 0.351 4.819 4.470 -0.005 0.000 0.277 313 S C 0.287 174.910 174.600 0.038 0.000 1.315 313 S CA -0.527 57.678 58.200 0.009 0.000 1.050 313 S CB 0.693 63.906 63.200 0.022 0.000 0.918 313 S HN 0.290 nan 8.310 nan 0.000 0.497 314 L N 3.283 124.563 121.223 0.096 0.000 2.436 314 L HA 0.280 4.617 4.340 -0.005 0.000 0.265 314 L C 0.838 177.787 176.870 0.133 0.000 1.168 314 L CA -0.748 54.172 54.840 0.134 0.000 0.815 314 L CB 0.322 42.524 42.059 0.240 0.000 1.109 314 L HN 0.664 nan 8.230 nan 0.000 0.462 315 D N 0.216 120.675 120.400 0.099 0.000 2.478 315 D HA 0.054 4.691 4.640 -0.005 0.000 0.269 315 D C 0.917 177.326 176.300 0.180 0.000 1.232 315 D CA -0.321 53.710 54.000 0.052 0.000 1.059 315 D CB 0.470 41.243 40.800 -0.045 0.000 1.104 315 D HN 0.190 nan 8.370 nan 0.000 0.566 316 F N -0.244 119.554 119.950 -0.253 0.000 2.134 316 F HA -0.088 4.436 4.527 -0.005 0.000 0.299 316 F C 2.359 178.042 175.800 -0.196 0.000 1.097 316 F CA 0.948 58.580 58.000 -0.613 0.000 1.264 316 F CB -0.950 37.394 39.000 -1.093 0.000 1.001 316 F HN 0.463 nan 8.300 nan 0.000 0.479 317 E N 0.736 120.992 120.200 0.093 0.000 2.051 317 E HA -0.196 4.151 4.350 -0.005 0.000 0.192 317 E C 2.407 179.098 176.600 0.153 0.000 0.991 317 E CA 1.014 57.484 56.400 0.116 0.000 0.799 317 E CB -0.386 29.349 29.700 0.058 0.000 0.748 317 E HN 0.345 nan 8.360 nan 0.000 0.449 318 L N -0.157 121.155 121.223 0.148 0.000 2.046 318 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 318 L C 2.557 179.546 176.870 0.198 0.000 1.077 318 L CA 1.188 56.112 54.840 0.141 0.000 0.747 318 L CB -0.469 41.663 42.059 0.121 0.000 0.896 318 L HN 0.132 nan 8.230 nan 0.000 0.432 319 F N 0.783 120.833 119.950 0.167 0.000 2.134 319 F HA -0.256 4.268 4.527 -0.005 0.000 0.299 319 F C 2.591 178.513 175.800 0.204 0.000 1.097 319 F CA 1.730 59.857 58.000 0.211 0.000 1.264 319 F CB -0.123 39.080 39.000 0.339 0.000 1.001 319 F HN -0.101 nan 8.300 nan 0.000 0.479 320 K N 0.133 120.771 120.400 0.396 0.000 2.032 320 K HA -0.285 4.032 4.320 -0.005 0.000 0.209 320 K C 2.162 178.778 176.600 0.026 0.000 1.048 320 K CA 1.844 58.258 56.287 0.210 0.000 0.927 320 K CB -0.301 32.377 32.500 0.297 0.000 0.712 320 K HN 0.214 nan 8.250 nan 0.000 0.441 321 E N 1.035 121.260 120.200 0.041 0.000 2.038 321 E HA -0.223 4.124 4.350 -0.005 0.000 0.195 321 E C 1.879 178.441 176.600 -0.064 0.000 1.000 321 E CA 1.386 57.783 56.400 -0.004 0.000 0.803 321 E CB -0.480 29.230 29.700 0.017 0.000 0.750 321 E HN 0.295 nan 8.360 nan 0.000 0.448 322 L N -0.110 121.049 121.223 -0.107 0.000 1.997 322 L HA -0.199 4.139 4.340 -0.005 0.000 0.216 322 L C 2.327 179.069 176.870 -0.213 0.000 1.074 322 L CA 1.961 56.698 54.840 -0.171 0.000 0.763 322 L CB -0.819 41.085 42.059 -0.257 0.000 0.890 322 L HN 0.164 nan 8.230 nan 0.000 0.434 323 V N -0.473 119.248 119.914 -0.321 0.000 2.343 323 V HA -0.318 3.799 4.120 -0.005 0.000 0.247 323 V C 2.578 178.600 176.094 -0.120 0.000 1.051 323 V CA 2.040 64.198 62.300 -0.237 0.000 1.036 323 V CB -0.808 30.851 31.823 -0.272 0.000 0.654 323 V HN 0.577 nan 8.190 nan 0.000 0.451 324 Q N -0.134 119.608 119.800 -0.095 0.000 2.112 324 Q HA -0.270 4.067 4.340 -0.005 0.000 0.206 324 Q C 2.296 178.258 176.000 -0.062 0.000 0.987 324 Q CA 2.076 57.843 55.803 -0.060 0.000 0.858 324 Q CB -0.225 28.490 28.738 -0.038 0.000 0.905 324 Q HN 0.710 nan 8.270 nan 0.000 0.420 325 E N -0.242 119.916 120.200 -0.070 0.000 2.106 325 E HA -0.145 4.203 4.350 -0.005 0.000 0.192 325 E C 2.013 178.555 176.600 -0.097 0.000 0.984 325 E CA 0.749 57.106 56.400 -0.072 0.000 0.806 325 E CB 0.044 29.706 29.700 -0.064 0.000 0.750 325 E HN 0.309 nan 8.360 nan 0.000 0.458 326 M N 0.841 120.377 119.600 -0.106 0.000 2.117 326 M HA -0.135 4.342 4.480 -0.005 0.000 0.262 326 M C 1.938 178.157 176.300 -0.135 0.000 1.065 326 M CA 1.615 56.827 55.300 -0.147 0.000 1.114 326 M CB -0.665 31.896 32.600 -0.064 0.000 1.361 326 M HN -0.032 nan 8.290 nan 0.000 0.408 327 K N -0.461 119.893 120.400 -0.077 0.000 2.155 327 K HA -0.120 4.197 4.320 -0.005 0.000 0.203 327 K C 2.313 178.876 176.600 -0.062 0.000 1.052 327 K CA 1.140 57.395 56.287 -0.053 0.000 0.948 327 K CB -0.123 32.360 32.500 -0.029 0.000 0.728 327 K HN 0.096 nan 8.250 nan 0.000 0.448 328 K N 1.341 121.703 120.400 -0.065 0.000 2.026 328 K HA -0.056 4.261 4.320 -0.005 0.000 0.208 328 K C 2.021 178.577 176.600 -0.073 0.000 1.048 328 K CA 1.026 57.278 56.287 -0.059 0.000 0.929 328 K CB -0.557 31.911 32.500 -0.053 0.000 0.713 328 K HN 0.210 nan 8.250 nan 0.000 0.439 329 L N -0.124 121.039 121.223 -0.101 0.000 2.072 329 L HA 0.036 4.373 4.340 -0.005 0.000 0.205 329 L C 2.808 179.597 176.870 -0.135 0.000 1.079 329 L CA 1.358 56.125 54.840 -0.122 0.000 0.752 329 L CB -0.549 41.416 42.059 -0.157 0.000 0.906 329 L HN 0.418 nan 8.230 nan 0.000 0.436 330 A N -0.286 122.441 122.820 -0.156 0.000 1.972 330 A HA -0.232 4.085 4.320 -0.005 0.000 0.219 330 A C 1.836 179.373 177.584 -0.078 0.000 1.169 330 A CA 1.898 53.853 52.037 -0.137 0.000 0.635 330 A CB -0.474 18.456 19.000 -0.117 0.000 0.810 330 A HN 0.336 nan 8.150 nan 0.000 0.446 331 D N 0.168 120.530 120.400 -0.063 0.000 2.104 331 D HA -0.068 4.569 4.640 -0.005 0.000 0.194 331 D C 2.180 178.453 176.300 -0.045 0.000 0.994 331 D CA 1.695 55.669 54.000 -0.044 0.000 0.830 331 D CB -0.364 40.414 40.800 -0.037 0.000 0.959 331 D HN 0.427 nan 8.370 nan 0.000 0.452 332 A N -0.109 122.679 122.820 -0.053 0.000 2.014 332 A HA -0.004 4.313 4.320 -0.005 0.000 0.218 332 A C 2.099 179.654 177.584 -0.049 0.000 1.163 332 A CA 0.644 52.652 52.037 -0.047 0.000 0.652 332 A CB -0.404 18.566 19.000 -0.049 0.000 0.808 332 A HN 0.230 nan 8.150 nan 0.000 0.449 333 L N -1.195 119.990 121.223 -0.062 0.000 2.592 333 L HA 0.235 4.572 4.340 -0.005 0.000 0.227 333 L C 1.551 178.391 176.870 -0.050 0.000 1.127 333 L CA 0.456 55.259 54.840 -0.061 0.000 0.884 333 L CB -0.144 41.863 42.059 -0.087 0.000 1.065 333 L HN 0.493 nan 8.230 nan 0.000 0.457 334 G N 1.411 110.183 108.800 -0.047 0.000 2.249 334 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.273 334 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.273 334 G C 0.176 175.048 174.900 -0.047 0.000 1.036 334 G CA 0.459 45.534 45.100 -0.042 0.000 0.824 334 G HN 0.310 nan 8.290 nan 0.000 0.504 335 V N -4.988 114.899 119.914 -0.044 0.000 2.994 335 V HA 1.032 5.150 4.120 -0.005 0.000 0.318 335 V C 0.109 176.196 176.094 -0.011 0.000 1.085 335 V CA -0.409 61.872 62.300 -0.032 0.000 0.998 335 V CB 1.799 33.631 31.823 0.014 0.000 1.063 335 V HN 1.211 nan 8.190 nan 0.000 0.447 336 K N 2.468 122.866 120.400 -0.003 0.000 2.316 336 K HA 0.729 5.047 4.320 -0.005 0.000 0.267 336 K C -0.607 176.125 176.600 0.220 0.000 1.025 336 K CA -0.331 55.999 56.287 0.072 0.000 0.896 336 K CB 0.984 33.500 32.500 0.028 0.000 1.124 336 K HN 1.057 nan 8.250 nan 0.000 0.451 337 V N 4.014 124.043 119.914 0.191 0.000 2.521 337 V HA 0.227 4.345 4.120 -0.005 0.000 0.286 337 V C 0.222 176.441 176.094 0.208 0.000 1.034 337 V CA -0.370 62.077 62.300 0.245 0.000 1.045 337 V CB 0.130 32.060 31.823 0.178 0.000 0.974 337 V HN 1.144 nan 8.190 nan 0.000 0.480 338 N N 0.000 118.819 118.700 0.199 0.000 1.763 338 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 338 N CA 0.000 53.122 53.050 0.120 0.000 0.885 338 N CB 0.000 38.538 38.487 0.084 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667