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 1wqv_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKCFYTTDT DATA SEQUENCE ECDLTDEIVK DVKQTYLARV FSYPXXXXXX XXXXXEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKSXXXGK KTAKTNTNEF LIDVDKGENY CFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVECM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.721 174.700 0.035 0.000 1.109 6 T CA 0.000 62.112 62.100 0.019 0.000 1.349 6 T CB 0.000 68.871 68.868 0.006 0.000 0.612 7 V N 1.126 121.077 119.914 0.061 0.000 2.656 7 V HA 0.826 4.947 4.120 0.000 0.000 0.307 7 V C 0.769 176.942 176.094 0.133 0.000 1.051 7 V CA -0.609 61.749 62.300 0.098 0.000 0.893 7 V CB 1.594 33.501 31.823 0.140 0.000 0.999 7 V HN 1.475 nan 8.190 nan 0.000 0.426 8 A N 3.386 126.270 122.820 0.107 0.000 2.425 8 A HA 0.737 5.057 4.320 0.000 0.000 0.249 8 A C 0.728 178.414 177.584 0.170 0.000 1.084 8 A CA 0.417 52.512 52.037 0.097 0.000 0.781 8 A CB 0.341 19.350 19.000 0.015 0.000 1.019 8 A HN 1.499 nan 8.150 nan 0.000 0.490 9 A N 1.179 124.055 122.820 0.094 0.000 2.448 9 A HA 0.561 4.881 4.320 0.000 0.000 0.239 9 A C -0.110 177.529 177.584 0.091 0.000 1.080 9 A CA 0.663 52.699 52.037 -0.001 0.000 0.779 9 A CB -0.163 18.598 19.000 -0.399 0.000 1.026 9 A HN 1.818 nan 8.150 nan 0.000 0.499 10 Y N -2.372 117.947 120.300 0.033 0.000 2.670 10 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 10 Y C -0.078 175.848 175.900 0.043 0.000 1.185 10 Y CA -1.606 56.507 58.100 0.021 0.000 1.053 10 Y CB 0.652 39.126 38.460 0.023 0.000 1.298 10 Y HN 0.627 nan 8.280 nan 0.000 0.459 11 N N 0.267 119.122 118.700 0.258 0.000 2.738 11 N HA -0.163 4.577 4.740 0.000 0.000 0.249 11 N C -1.439 174.098 175.510 0.045 0.000 1.047 11 N CA 0.664 53.803 53.050 0.148 0.000 0.707 11 N CB -1.018 37.571 38.487 0.170 0.000 0.937 11 N HN 0.675 nan 8.380 nan 0.000 0.545 12 L N 0.528 121.767 121.223 0.026 0.000 2.410 12 L HA 0.218 4.558 4.340 0.000 0.000 0.273 12 L C 1.007 177.832 176.870 -0.075 0.000 1.144 12 L CA 0.917 55.729 54.840 -0.047 0.000 0.863 12 L CB 0.748 42.739 42.059 -0.113 0.000 1.140 12 L HN 0.080 nan 8.230 nan 0.000 0.463 13 T N 1.385 115.854 114.554 -0.143 0.000 2.900 13 T HA 0.432 4.782 4.350 0.000 0.000 0.295 13 T C -1.116 173.440 174.700 -0.240 0.000 1.044 13 T CA -0.497 61.545 62.100 -0.097 0.000 0.995 13 T CB 0.919 69.773 68.868 -0.025 0.000 1.072 13 T HN 0.289 nan 8.240 nan 0.000 0.473 14 W N 2.469 123.719 121.300 -0.083 0.000 2.349 14 W HA 0.504 5.164 4.660 0.000 0.000 0.309 14 W C 0.233 176.647 176.519 -0.176 0.000 1.083 14 W CA -0.817 56.390 57.345 -0.230 0.000 1.224 14 W CB 0.909 30.091 29.460 -0.462 0.000 1.256 14 W HN 0.061 nan 8.180 nan 0.000 0.461 15 K N 3.203 123.613 120.400 0.016 0.000 2.404 15 K HA 0.414 4.734 4.320 0.000 0.000 0.257 15 K C -0.723 175.888 176.600 0.018 0.000 1.026 15 K CA -0.467 55.826 56.287 0.011 0.000 0.951 15 K CB 1.650 34.131 32.500 -0.032 0.000 1.203 15 K HN 0.308 nan 8.250 nan 0.000 0.446 16 S N 1.494 117.226 115.700 0.054 0.000 2.571 16 S HA 0.646 5.116 4.470 0.000 0.000 0.284 16 S C -1.170 173.462 174.600 0.053 0.000 1.128 16 S CA -0.350 57.897 58.200 0.078 0.000 0.970 16 S CB 1.091 64.402 63.200 0.185 0.000 1.039 16 S HN 0.409 nan 8.310 nan 0.000 0.485 17 T N 4.582 119.148 114.554 0.021 0.000 3.011 17 T HA 0.420 4.770 4.350 0.000 0.000 0.303 17 T C -0.437 174.246 174.700 -0.028 0.000 0.997 17 T CA -0.669 61.420 62.100 -0.018 0.000 1.007 17 T CB 0.996 69.862 68.868 -0.004 0.000 1.017 17 T HN 0.731 nan 8.240 nan 0.000 0.443 18 N N 1.684 120.323 118.700 -0.102 0.000 2.714 18 N HA -0.198 4.543 4.740 0.000 0.000 0.250 18 N C 0.085 175.656 175.510 0.102 0.000 1.117 18 N CA 1.035 54.062 53.050 -0.038 0.000 0.719 18 N CB -1.215 37.311 38.487 0.064 0.000 1.081 18 N HN 0.845 nan 8.380 nan 0.000 0.557 19 F N -3.702 116.321 119.950 0.122 0.000 2.544 19 F HA -0.263 4.264 4.527 0.000 0.000 0.389 19 F C 0.912 176.774 175.800 0.103 0.000 0.588 19 F CA 1.011 59.086 58.000 0.125 0.000 1.461 19 F CB -1.383 37.674 39.000 0.094 0.000 1.995 19 F HN 0.045 nan 8.300 nan 0.000 0.282 20 K N 2.364 122.870 120.400 0.175 0.000 2.278 20 K HA 0.429 4.750 4.320 0.000 0.000 0.289 20 K C -0.376 176.283 176.600 0.100 0.000 1.080 20 K CA 0.455 56.811 56.287 0.115 0.000 0.934 20 K CB 0.296 32.830 32.500 0.057 0.000 1.093 20 K HN 0.136 nan 8.250 nan 0.000 0.459 21 T N 5.793 120.416 114.554 0.115 0.000 2.758 21 T HA 0.498 4.849 4.350 0.000 0.000 0.285 21 T C -0.079 174.652 174.700 0.052 0.000 0.981 21 T CA -0.566 61.589 62.100 0.091 0.000 0.965 21 T CB 0.358 69.310 68.868 0.139 0.000 0.927 21 T HN 0.413 nan 8.240 nan 0.000 0.448 22 I N 3.461 124.032 120.570 0.001 0.000 2.498 22 I HA 0.420 4.591 4.170 0.000 0.000 0.290 22 I C -0.874 175.148 176.117 -0.158 0.000 1.032 22 I CA -1.158 60.105 61.300 -0.061 0.000 1.073 22 I CB 2.087 40.046 38.000 -0.068 0.000 1.251 22 I HN 0.356 nan 8.210 nan 0.000 0.426 23 L N 6.784 127.862 121.223 -0.241 0.000 2.289 23 L HA 0.488 4.828 4.340 0.000 0.000 0.285 23 L C -0.415 176.357 176.870 -0.163 0.000 1.049 23 L CA 0.392 54.984 54.840 -0.413 0.000 0.804 23 L CB 0.848 42.552 42.059 -0.593 0.000 1.195 23 L HN 0.560 nan 8.230 nan 0.000 0.428 24 E N 3.746 123.841 120.200 -0.176 0.000 2.299 24 E HA 0.634 4.984 4.350 0.000 0.000 0.265 24 E C -1.641 174.948 176.600 -0.019 0.000 0.911 24 E CA -0.564 55.704 56.400 -0.220 0.000 0.789 24 E CB 2.020 31.566 29.700 -0.257 0.000 1.246 24 E HN 0.676 nan 8.360 nan 0.000 0.427 25 W N -0.190 120.920 121.300 -0.316 0.000 2.871 25 W HA 0.557 5.217 4.660 0.001 0.000 0.416 25 W C -1.395 174.893 176.519 -0.385 0.000 1.108 25 W CA -0.662 56.469 57.345 -0.356 0.000 1.179 25 W CB 0.693 29.901 29.460 -0.421 0.000 1.479 25 W HN 0.294 nan 8.180 nan 0.000 0.598 26 E N 0.874 120.944 120.200 -0.217 0.000 2.433 26 E HA 0.513 4.863 4.350 0.000 0.000 0.273 26 E C -2.588 173.784 176.600 -0.379 0.000 0.950 26 E CA -2.021 54.110 56.400 -0.449 0.000 0.796 26 E CB 3.366 32.602 29.700 -0.774 0.000 1.330 26 E HN 0.136 nan 8.360 nan 0.000 0.455 27 P HA 0.230 nan 4.420 nan 0.000 0.304 27 P C -1.061 176.256 177.300 0.028 0.000 1.310 27 P CA -0.768 62.274 63.100 -0.097 0.000 0.796 27 P CB 0.785 32.531 31.700 0.076 0.000 1.297 28 K N 1.520 121.928 120.400 0.014 0.000 2.307 28 K HA 0.194 4.514 4.320 0.000 0.000 0.285 28 K C -1.766 174.890 176.600 0.094 0.000 1.073 28 K CA -1.543 54.761 56.287 0.028 0.000 0.996 28 K CB -1.471 31.029 32.500 -0.000 0.000 0.994 28 K HN 0.401 nan 8.250 nan 0.000 0.452 29 P HA -0.134 nan 4.420 nan 0.000 0.262 29 P C -0.481 176.851 177.300 0.054 0.000 1.151 29 P CA 0.226 63.401 63.100 0.124 0.000 0.757 29 P CB 0.369 32.144 31.700 0.124 0.000 0.754 30 V N 3.860 123.793 119.914 0.032 0.000 2.439 30 V HA 0.158 4.278 4.120 0.000 0.000 0.277 30 V C 0.220 176.320 176.094 0.009 0.000 1.008 30 V CA -0.506 61.809 62.300 0.024 0.000 0.846 30 V CB 0.472 32.316 31.823 0.035 0.000 1.031 30 V HN 0.649 nan 8.190 nan 0.000 0.441 31 N N 1.931 120.632 118.700 0.002 0.000 2.850 31 N HA -0.194 4.546 4.740 0.000 0.000 0.249 31 N C -0.058 175.444 175.510 -0.013 0.000 1.060 31 N CA 1.532 54.582 53.050 -0.000 0.000 0.825 31 N CB -0.951 37.539 38.487 0.006 0.000 1.132 31 N HN 1.020 nan 8.380 nan 0.000 0.564 32 Q N -1.480 118.291 119.800 -0.048 0.000 2.309 32 Q HA 0.679 5.019 4.340 0.000 0.000 0.273 32 Q C -0.684 175.184 176.000 -0.219 0.000 1.040 32 Q CA -1.040 54.698 55.803 -0.109 0.000 0.834 32 Q CB 2.283 30.927 28.738 -0.156 0.000 1.345 32 Q HN 0.123 nan 8.270 nan 0.000 0.414 33 V N -0.296 119.543 119.914 -0.125 0.000 3.177 33 V HA 0.725 4.846 4.120 0.000 0.000 0.319 33 V C -1.225 174.796 176.094 -0.121 0.000 1.125 33 V CA -0.583 61.685 62.300 -0.054 0.000 1.029 33 V CB 1.252 33.198 31.823 0.206 0.000 1.119 33 V HN 0.828 nan 8.190 nan 0.000 0.452 34 Y N -1.339 119.169 120.300 0.347 0.000 2.605 34 Y HA 0.813 5.363 4.550 0.000 0.000 0.343 34 Y C 0.154 176.194 175.900 0.233 0.000 1.036 34 Y CA -0.754 57.499 58.100 0.255 0.000 1.065 34 Y CB 2.550 41.145 38.460 0.225 0.000 1.288 34 Y HN 0.763 nan 8.280 nan 0.000 0.481 35 T N 1.412 116.147 114.554 0.301 0.000 3.032 35 T HA 0.521 4.871 4.350 0.000 0.000 0.312 35 T C -1.275 173.312 174.700 -0.189 0.000 1.078 35 T CA -0.602 61.547 62.100 0.082 0.000 1.028 35 T CB 1.415 70.433 68.868 0.249 0.000 1.091 35 T HN 0.338 nan 8.240 nan 0.000 0.457 36 V N 3.505 123.231 119.914 -0.313 0.000 2.713 36 V HA 0.569 4.689 4.120 0.000 0.000 0.307 36 V C -0.235 175.631 176.094 -0.380 0.000 1.052 36 V CA -0.660 61.381 62.300 -0.431 0.000 0.967 36 V CB 1.897 33.513 31.823 -0.344 0.000 1.019 36 V HN 0.796 nan 8.190 nan 0.000 0.459 37 Q N 2.796 122.370 119.800 -0.377 0.000 2.372 37 Q HA 0.677 5.017 4.340 0.000 0.000 0.273 37 Q C -1.256 174.809 176.000 0.109 0.000 1.078 37 Q CA -0.550 55.174 55.803 -0.131 0.000 0.806 37 Q CB 3.326 31.924 28.738 -0.232 0.000 1.332 37 Q HN 0.716 nan 8.270 nan 0.000 0.435 38 I N 0.833 121.537 120.570 0.224 0.000 2.865 38 I HA 0.693 4.863 4.170 0.000 0.000 0.302 38 I C -1.327 174.896 176.117 0.175 0.000 1.140 38 I CA -0.313 61.139 61.300 0.255 0.000 1.021 38 I CB 2.037 40.157 38.000 0.200 0.000 1.233 38 I HN 0.860 nan 8.210 nan 0.000 0.427 39 S N 2.662 118.394 115.700 0.054 0.000 2.615 39 S HA 0.535 5.005 4.470 0.000 0.000 0.268 39 S C -0.727 173.746 174.600 -0.212 0.000 1.146 39 S CA -0.462 57.623 58.200 -0.193 0.000 0.818 39 S CB 1.380 64.115 63.200 -0.775 0.000 1.111 39 S HN 0.804 nan 8.310 nan 0.000 0.465 40 T N -1.095 113.274 114.554 -0.309 0.000 2.934 40 T HA 0.488 4.838 4.350 0.000 0.000 0.283 40 T C 1.022 175.518 174.700 -0.341 0.000 1.005 40 T CA -0.704 61.161 62.100 -0.393 0.000 1.041 40 T CB 1.405 70.038 68.868 -0.391 0.000 1.042 40 T HN 0.873 nan 8.240 nan 0.000 0.505 41 K N 0.484 120.723 120.400 -0.268 0.000 2.127 41 K HA -0.130 4.191 4.320 0.000 0.000 0.208 41 K C 1.665 178.151 176.600 -0.189 0.000 1.047 41 K CA 1.547 57.712 56.287 -0.203 0.000 0.927 41 K CB -0.310 32.114 32.500 -0.128 0.000 0.716 41 K HN 0.549 nan 8.250 nan 0.000 0.450 42 S N -0.381 115.214 115.700 -0.177 0.000 2.539 42 S HA 0.191 4.661 4.470 0.000 0.000 0.221 42 S C 0.251 174.762 174.600 -0.148 0.000 0.987 42 S CA -0.148 57.971 58.200 -0.135 0.000 0.929 42 S CB 1.202 64.344 63.200 -0.098 0.000 0.832 42 S HN 0.469 nan 8.310 nan 0.000 0.492 43 G N 0.790 109.465 108.800 -0.208 0.000 2.522 43 G HA2 0.455 4.415 3.960 0.000 0.000 0.304 43 G HA3 0.455 4.415 3.960 0.000 0.000 0.304 43 G C -0.857 173.903 174.900 -0.232 0.000 1.210 43 G CA -0.502 44.489 45.100 -0.182 0.000 0.960 43 G HN 0.100 nan 8.290 nan 0.000 0.497 44 D N -0.923 119.397 120.400 -0.133 0.000 2.383 44 D HA 0.201 4.841 4.640 0.000 0.000 0.248 44 D C -0.448 175.785 176.300 -0.111 0.000 1.170 44 D CA 0.221 54.175 54.000 -0.076 0.000 0.977 44 D CB 0.805 41.626 40.800 0.036 0.000 1.120 44 D HN 0.330 nan 8.370 nan 0.000 0.481 45 W N 0.814 122.138 121.300 0.039 0.000 2.316 45 W HA 0.279 4.939 4.660 0.000 0.000 0.311 45 W C 0.875 177.421 176.519 0.046 0.000 1.217 45 W CA -0.484 56.882 57.345 0.035 0.000 1.199 45 W CB 0.678 30.153 29.460 0.025 0.000 1.202 45 W HN -0.041 nan 8.180 nan 0.000 0.528 46 K N 2.288 122.845 120.400 0.262 0.000 2.292 46 K HA 0.497 4.817 4.320 0.000 0.000 0.257 46 K C -0.358 176.337 176.600 0.158 0.000 0.940 46 K CA -0.468 55.932 56.287 0.188 0.000 0.811 46 K CB 1.114 33.696 32.500 0.136 0.000 1.120 46 K HN 0.387 nan 8.250 nan 0.000 0.428 47 S N 2.879 118.684 115.700 0.174 0.000 2.610 47 S HA 0.460 4.930 4.470 0.000 0.000 0.273 47 S C -0.790 173.718 174.600 -0.153 0.000 1.274 47 S CA -0.712 57.538 58.200 0.082 0.000 1.023 47 S CB 0.902 64.303 63.200 0.335 0.000 0.962 47 S HN 0.469 nan 8.310 nan 0.000 0.523 48 K N -0.069 120.013 120.400 -0.529 0.000 2.536 48 K HA 0.361 4.681 4.320 0.000 0.000 0.269 48 K C -0.871 175.217 176.600 -0.855 0.000 0.965 48 K CA -0.768 55.097 56.287 -0.703 0.000 0.860 48 K CB 1.367 33.701 32.500 -0.277 0.000 1.423 48 K HN 0.801 nan 8.250 nan 0.000 0.438 49 C N 1.700 120.585 119.300 -0.691 0.000 3.349 49 C HA -0.162 4.298 4.460 0.000 0.000 0.275 49 C C 0.213 174.994 174.990 -0.349 0.000 1.322 49 C CA -0.150 58.662 59.018 -0.343 0.000 2.261 49 C CB -2.917 24.762 27.740 -0.102 0.000 1.446 49 C HN 0.534 nan 8.230 nan 0.000 0.533 50 F N 0.664 120.589 119.950 -0.042 0.000 2.578 50 F HA 0.359 4.887 4.527 0.000 0.000 0.381 50 F C 1.172 176.912 175.800 -0.102 0.000 1.069 50 F CA 0.156 58.019 58.000 -0.229 0.000 1.231 50 F CB -0.183 38.676 39.000 -0.235 0.000 1.086 50 F HN 0.523 nan 8.300 nan 0.000 0.564 51 Y N 0.137 120.613 120.300 0.294 0.000 3.152 51 Y HA -0.303 4.247 4.550 0.000 0.000 0.212 51 Y C 0.946 176.967 175.900 0.201 0.000 1.198 51 Y CA 0.554 58.790 58.100 0.227 0.000 1.220 51 Y CB -2.471 36.069 38.460 0.133 0.000 1.326 51 Y HN 0.698 nan 8.280 nan 0.000 0.562 52 T N -0.374 114.358 114.554 0.297 0.000 2.882 52 T HA 0.396 4.746 4.350 0.000 0.000 0.287 52 T C 1.292 176.164 174.700 0.287 0.000 1.014 52 T CA 0.234 62.484 62.100 0.250 0.000 1.049 52 T CB 0.911 69.904 68.868 0.209 0.000 1.001 52 T HN 0.452 nan 8.240 nan 0.000 0.525 53 T N -0.027 114.649 114.554 0.204 0.000 3.054 53 T HA 0.264 4.614 4.350 0.000 0.000 0.255 53 T C 0.151 174.946 174.700 0.159 0.000 1.035 53 T CA -0.499 61.711 62.100 0.183 0.000 0.941 53 T CB 0.113 69.044 68.868 0.105 0.000 1.026 53 T HN 0.511 nan 8.240 nan 0.000 0.533 54 D N 2.987 123.449 120.400 0.103 0.000 2.354 54 D HA 0.242 4.883 4.640 0.000 0.000 0.247 54 D C 0.740 176.896 176.300 -0.240 0.000 1.138 54 D CA 0.079 54.039 54.000 -0.066 0.000 0.958 54 D CB 1.358 42.090 40.800 -0.113 0.000 1.144 54 D HN 0.355 nan 8.370 nan 0.000 0.458 55 T N -2.585 111.605 114.554 -0.607 0.000 3.242 55 T HA 0.337 4.687 4.350 0.000 0.000 0.253 55 T C 0.085 173.672 174.700 -1.854 0.000 0.946 55 T CA -0.650 60.575 62.100 -1.459 0.000 0.944 55 T CB -0.402 67.879 68.868 -0.979 0.000 1.122 55 T HN 0.561 nan 8.240 nan 0.000 0.546 56 E N -0.749 118.610 120.200 -1.402 0.000 2.423 56 E HA 0.606 4.956 4.350 0.000 0.000 0.280 56 E C -1.870 174.549 176.600 -0.302 0.000 1.030 56 E CA -1.334 54.577 56.400 -0.815 0.000 0.812 56 E CB 1.560 31.000 29.700 -0.433 0.000 1.313 56 E HN 0.172 nan 8.360 nan 0.000 0.456 57 C N 2.098 121.363 119.300 -0.057 0.000 2.832 57 C HA 0.407 4.867 4.460 0.000 0.000 0.383 57 C C -1.482 173.492 174.990 -0.027 0.000 1.046 57 C CA -0.556 58.478 59.018 0.028 0.000 1.242 57 C CB 0.658 28.484 27.740 0.143 0.000 1.693 57 C HN 0.882 nan 8.230 nan 0.000 0.497 58 D N 3.731 124.115 120.400 -0.027 0.000 2.343 58 D HA 0.359 5.000 4.640 0.000 0.000 0.255 58 D C 0.443 176.741 176.300 -0.002 0.000 1.187 58 D CA 0.122 54.114 54.000 -0.013 0.000 0.875 58 D CB 0.687 41.486 40.800 -0.002 0.000 1.136 58 D HN 0.649 nan 8.370 nan 0.000 0.469 59 L N 3.216 124.450 121.223 0.018 0.000 2.959 59 L HA 0.121 4.461 4.340 0.000 0.000 0.259 59 L C 1.867 178.759 176.870 0.037 0.000 1.185 59 L CA -0.216 54.642 54.840 0.031 0.000 0.998 59 L CB 0.243 42.344 42.059 0.071 0.000 1.337 59 L HN 0.394 nan 8.230 nan 0.000 0.555 60 T N -0.093 114.493 114.554 0.055 0.000 2.635 60 T HA -0.209 4.141 4.350 0.000 0.000 0.267 60 T C 1.255 175.989 174.700 0.057 0.000 1.040 60 T CA 2.079 64.225 62.100 0.077 0.000 1.156 60 T CB -0.094 68.830 68.868 0.095 0.000 0.863 60 T HN 0.312 nan 8.240 nan 0.000 0.430 61 D N 0.525 120.956 120.400 0.050 0.000 2.221 61 D HA -0.068 4.573 4.640 0.000 0.000 0.204 61 D C 2.319 178.632 176.300 0.022 0.000 0.982 61 D CA 0.740 54.766 54.000 0.043 0.000 0.857 61 D CB -0.122 40.706 40.800 0.046 0.000 0.934 61 D HN 0.372 nan 8.370 nan 0.000 0.475 62 E N 0.079 120.280 120.200 0.003 0.000 2.060 62 E HA -0.040 4.310 4.350 0.000 0.000 0.189 62 E C 2.331 178.870 176.600 -0.100 0.000 0.974 62 E CA 0.342 56.733 56.400 -0.014 0.000 0.808 62 E CB -0.310 29.386 29.700 -0.007 0.000 0.768 62 E HN 0.477 nan 8.360 nan 0.000 0.453 63 I N -0.348 120.087 120.570 -0.224 0.000 2.676 63 I HA -0.120 4.051 4.170 0.000 0.000 0.259 63 I C 2.096 178.159 176.117 -0.091 0.000 1.194 63 I CA 0.693 61.740 61.300 -0.421 0.000 1.473 63 I CB -0.770 36.993 38.000 -0.394 0.000 1.096 63 I HN -0.074 nan 8.210 nan 0.000 0.443 64 V N -1.266 118.631 119.914 -0.028 0.000 3.305 64 V HA 0.031 4.151 4.120 0.000 0.000 0.269 64 V C 2.130 178.197 176.094 -0.045 0.000 1.157 64 V CA 1.011 63.282 62.300 -0.049 0.000 1.157 64 V CB -1.494 30.315 31.823 -0.022 0.000 0.772 64 V HN 0.428 nan 8.190 nan 0.000 0.498 65 K N 0.793 121.196 120.400 0.005 0.000 2.211 65 K HA -0.019 4.301 4.320 0.000 0.000 0.203 65 K C 0.425 177.036 176.600 0.018 0.000 1.050 65 K CA 1.295 57.592 56.287 0.017 0.000 0.945 65 K CB 0.012 32.543 32.500 0.052 0.000 0.732 65 K HN 0.559 nan 8.250 nan 0.000 0.451 66 D N -0.413 120.024 120.400 0.062 0.000 2.296 66 D HA -0.025 4.615 4.640 0.000 0.000 0.224 66 D C 0.448 176.811 176.300 0.106 0.000 1.324 66 D CA -0.185 53.837 54.000 0.037 0.000 0.940 66 D CB 1.092 41.911 40.800 0.031 0.000 1.492 66 D HN -0.114 nan 8.370 nan 0.000 0.531 67 V N 1.687 121.598 119.914 -0.004 0.000 2.970 67 V HA 0.044 4.164 4.120 0.000 0.000 0.260 67 V C 1.530 177.692 176.094 0.114 0.000 1.100 67 V CA 1.007 63.349 62.300 0.070 0.000 1.122 67 V CB -0.413 31.350 31.823 -0.099 0.000 0.721 67 V HN 0.285 nan 8.190 nan 0.000 0.483 68 K N -0.214 120.170 120.400 -0.027 0.000 2.444 68 K HA 0.175 4.496 4.320 0.000 0.000 0.193 68 K C 0.929 177.481 176.600 -0.081 0.000 1.024 68 K CA -0.119 56.113 56.287 -0.090 0.000 1.077 68 K CB 0.111 32.464 32.500 -0.246 0.000 0.833 68 K HN 0.491 nan 8.250 nan 0.000 0.517 69 Q N 0.651 120.408 119.800 -0.072 0.000 2.382 69 Q HA 0.129 4.470 4.340 0.000 0.000 0.229 69 Q C -0.330 175.504 176.000 -0.277 0.000 1.006 69 Q CA 0.522 56.177 55.803 -0.248 0.000 0.916 69 Q CB 1.461 29.920 28.738 -0.465 0.000 1.235 69 Q HN -0.070 nan 8.270 nan 0.000 0.512 70 T N 2.370 116.702 114.554 -0.370 0.000 2.772 70 T HA 0.447 4.797 4.350 0.000 0.000 0.288 70 T C -0.942 173.556 174.700 -0.337 0.000 0.994 70 T CA -0.312 61.645 62.100 -0.240 0.000 0.951 70 T CB 0.017 68.796 68.868 -0.149 0.000 0.933 70 T HN 0.207 nan 8.240 nan 0.000 0.447 71 Y N 2.208 122.476 120.300 -0.054 0.000 2.387 71 Y HA 0.706 5.256 4.550 0.001 0.000 0.330 71 Y C -0.074 175.882 175.900 0.094 0.000 1.133 71 Y CA -1.399 56.707 58.100 0.010 0.000 1.152 71 Y CB 1.061 39.560 38.460 0.065 0.000 1.215 71 Y HN 0.396 nan 8.280 nan 0.000 0.466 72 L N 2.113 123.503 121.223 0.278 0.000 2.362 72 L HA 0.935 5.275 4.340 0.000 0.000 0.271 72 L C -0.927 176.204 176.870 0.434 0.000 1.002 72 L CA -0.695 54.350 54.840 0.342 0.000 0.818 72 L CB 1.600 43.800 42.059 0.235 0.000 1.298 72 L HN 0.734 nan 8.230 nan 0.000 0.420 73 A N 4.472 127.566 122.820 0.456 0.000 2.469 73 A HA 1.001 5.321 4.320 0.000 0.000 0.299 73 A C -1.337 176.317 177.584 0.118 0.000 1.098 73 A CA -0.750 51.459 52.037 0.286 0.000 0.737 73 A CB 1.658 20.747 19.000 0.149 0.000 1.312 73 A HN 0.757 nan 8.150 nan 0.000 0.414 74 R N 0.101 120.545 120.500 -0.095 0.000 2.651 74 R HA 0.695 5.035 4.340 0.000 0.000 0.278 74 R C -2.040 173.958 176.300 -0.504 0.000 1.010 74 R CA -0.723 55.241 56.100 -0.226 0.000 0.896 74 R CB 1.590 31.763 30.300 -0.211 0.000 1.211 74 R HN 0.317 nan 8.270 nan 0.000 0.456 75 V N 3.537 123.170 119.914 -0.467 0.000 2.347 75 V HA 0.386 4.506 4.120 0.000 0.000 0.280 75 V C -0.569 175.385 176.094 -0.233 0.000 1.021 75 V CA -0.576 61.336 62.300 -0.645 0.000 0.847 75 V CB 0.698 31.817 31.823 -1.175 0.000 0.990 75 V HN 0.510 nan 8.190 nan 0.000 0.444 76 F N 2.145 121.947 119.950 -0.248 0.000 2.375 76 F HA 0.549 5.077 4.527 0.000 0.000 0.333 76 F C 0.913 176.537 175.800 -0.293 0.000 1.104 76 F CA -0.732 57.110 58.000 -0.264 0.000 1.149 76 F CB 1.412 40.205 39.000 -0.345 0.000 1.190 76 F HN 0.354 nan 8.300 nan 0.000 0.533 77 S N 1.854 117.420 115.700 -0.223 0.000 2.502 77 S HA 0.675 5.145 4.470 0.000 0.000 0.304 77 S C -1.563 172.737 174.600 -0.499 0.000 1.097 77 S CA -0.524 57.530 58.200 -0.244 0.000 1.045 77 S CB 0.998 64.192 63.200 -0.011 0.000 1.019 77 S HN 0.331 nan 8.310 nan 0.000 0.481 78 Y N 2.375 122.680 120.300 0.009 0.000 2.499 78 Y HA 0.521 5.071 4.550 0.000 0.000 0.347 78 Y C -2.193 173.689 175.900 -0.029 0.000 0.987 78 Y CA -2.325 55.786 58.100 0.018 0.000 1.044 78 Y CB 1.093 39.606 38.460 0.088 0.000 1.245 78 Y HN 0.406 nan 8.280 nan 0.000 0.461 92 P HA 0.257 nan 4.420 nan 0.000 0.272 92 P C -0.484 176.746 177.300 -0.116 0.000 1.240 92 P CA -0.406 62.578 63.100 -0.194 0.000 0.791 92 P CB 0.736 32.215 31.700 -0.367 0.000 0.978 93 L N 1.441 122.617 121.223 -0.079 0.000 2.439 93 L HA 0.265 4.605 4.340 0.000 0.000 0.269 93 L C 0.290 177.221 176.870 0.101 0.000 1.179 93 L CA -0.280 54.550 54.840 -0.017 0.000 0.828 93 L CB -0.147 41.891 42.059 -0.035 0.000 1.106 93 L HN 0.583 nan 8.230 nan 0.000 0.467 94 Y N 0.257 120.548 120.300 -0.015 0.000 2.725 94 Y HA 0.741 5.291 4.550 0.000 0.000 0.333 94 Y C -1.285 174.616 175.900 0.003 0.000 1.242 94 Y CA -1.444 56.691 58.100 0.058 0.000 1.059 94 Y CB 1.518 40.152 38.460 0.290 0.000 1.306 94 Y HN 0.441 nan 8.280 nan 0.000 0.454 95 E N 1.177 121.415 120.200 0.063 0.000 2.304 95 E HA 0.406 4.756 4.350 0.000 0.000 0.277 95 E C -1.899 174.741 176.600 0.067 0.000 0.898 95 E CA -0.614 55.761 56.400 -0.041 0.000 0.764 95 E CB 1.232 30.897 29.700 -0.058 0.000 1.216 95 E HN 0.659 nan 8.360 nan 0.000 0.419 96 N N 1.273 120.036 118.700 0.106 0.000 2.513 96 N HA 0.313 5.053 4.740 0.000 0.000 0.274 96 N C -0.451 175.118 175.510 0.098 0.000 1.189 96 N CA -0.138 53.000 53.050 0.148 0.000 0.975 96 N CB 1.331 39.944 38.487 0.210 0.000 1.157 96 N HN 0.594 nan 8.380 nan 0.000 0.465 97 S N 0.215 115.994 115.700 0.132 0.000 2.745 97 S HA 0.666 5.136 4.470 0.000 0.000 0.292 97 S C -2.659 172.132 174.600 0.318 0.000 1.133 97 S CA -1.225 57.068 58.200 0.154 0.000 0.998 97 S CB 1.335 64.573 63.200 0.063 0.000 1.087 97 S HN 0.216 nan 8.310 nan 0.000 0.551 98 P HA 0.270 nan 4.420 nan 0.000 0.274 98 P C -0.550 177.029 177.300 0.464 0.000 1.237 98 P CA -0.416 62.922 63.100 0.396 0.000 0.793 98 P CB 0.258 32.197 31.700 0.400 0.000 0.977 99 E N 0.561 120.916 120.200 0.258 0.000 2.404 99 E HA 0.232 4.583 4.350 0.000 0.000 0.261 99 E C -0.895 175.738 176.600 0.056 0.000 1.074 99 E CA 0.245 56.747 56.400 0.170 0.000 0.917 99 E CB 0.280 30.034 29.700 0.089 0.000 0.965 99 E HN 0.314 nan 8.360 nan 0.000 0.433 100 F N 1.193 120.960 119.950 -0.304 0.000 2.579 100 F HA 0.216 4.744 4.527 0.000 0.000 0.325 100 F C -0.951 174.701 175.800 -0.248 0.000 1.162 100 F CA -0.491 57.161 58.000 -0.579 0.000 0.946 100 F CB 1.664 39.657 39.000 -1.679 0.000 1.211 100 F HN 0.134 nan 8.300 nan 0.000 0.447 101 T N 8.642 122.779 114.554 -0.695 0.000 2.929 101 T HA 0.228 4.578 4.350 0.000 0.000 0.331 101 T C -1.971 172.309 174.700 -0.699 0.000 1.120 101 T CA -1.223 60.613 62.100 -0.439 0.000 0.973 101 T CB 1.221 69.959 68.868 -0.216 0.000 1.036 101 T HN 0.340 nan 8.240 nan 0.000 0.502 102 P HA -0.237 nan 4.420 nan 0.000 0.216 102 P C 1.168 178.504 177.300 0.061 0.000 1.167 102 P CA 1.143 64.096 63.100 -0.245 0.000 0.933 102 P CB -0.007 31.872 31.700 0.298 0.000 0.793 103 Y N -0.237 120.158 120.300 0.159 0.000 2.181 103 Y HA -0.212 4.338 4.550 0.001 0.000 0.284 103 Y C 2.068 178.089 175.900 0.201 0.000 1.179 103 Y CA 1.609 59.865 58.100 0.260 0.000 1.179 103 Y CB -0.869 37.669 38.460 0.129 0.000 0.973 103 Y HN -0.143 nan 8.280 nan 0.000 0.519 104 L N -0.939 120.350 121.223 0.111 0.000 2.375 104 L HA -0.020 4.320 4.340 0.000 0.000 0.215 104 L C 1.450 178.250 176.870 -0.117 0.000 1.108 104 L CA 1.024 55.860 54.840 -0.006 0.000 0.830 104 L CB -0.135 41.919 42.059 -0.009 0.000 0.959 104 L HN 0.230 nan 8.230 nan 0.000 0.457 105 E N -1.842 118.226 120.200 -0.222 0.000 2.508 105 E HA 0.044 4.394 4.350 0.000 0.000 0.217 105 E C 0.615 177.175 176.600 -0.066 0.000 0.896 105 E CA -0.096 56.199 56.400 -0.175 0.000 1.118 105 E CB 0.659 30.212 29.700 -0.245 0.000 1.133 105 E HN 0.026 nan 8.360 nan 0.000 0.526 106 T N 2.120 116.604 114.554 -0.117 0.000 2.867 106 T HA 0.021 4.371 4.350 0.000 0.000 0.297 106 T C 0.229 174.849 174.700 -0.133 0.000 0.989 106 T CA -0.262 61.794 62.100 -0.074 0.000 1.159 106 T CB 0.063 68.699 68.868 -0.387 0.000 0.928 106 T HN 0.006 nan 8.240 nan 0.000 0.538 107 N N 4.473 123.138 118.700 -0.058 0.000 2.441 107 N HA 0.083 4.823 4.740 0.000 0.000 0.251 107 N C -0.186 175.261 175.510 -0.105 0.000 1.242 107 N CA 0.028 53.036 53.050 -0.071 0.000 0.898 107 N CB 0.562 39.034 38.487 -0.024 0.000 1.100 107 N HN 0.575 nan 8.380 nan 0.000 0.443 108 L N 1.334 122.493 121.223 -0.108 0.000 2.290 108 L HA 0.278 4.618 4.340 0.000 0.000 0.284 108 L C 1.557 178.409 176.870 -0.030 0.000 1.078 108 L CA -0.604 54.183 54.840 -0.089 0.000 0.815 108 L CB 0.640 42.619 42.059 -0.133 0.000 1.162 108 L HN 0.484 nan 8.230 nan 0.000 0.435 109 G N 2.017 110.818 108.800 0.001 0.000 2.664 109 G HA2 0.042 4.002 3.960 0.000 0.000 0.242 109 G HA3 0.042 4.002 3.960 0.000 0.000 0.242 109 G C -0.314 174.607 174.900 0.036 0.000 1.225 109 G CA -0.396 44.714 45.100 0.018 0.000 0.849 109 G HN 0.690 nan 8.290 nan 0.000 0.581 110 Q N 0.555 120.375 119.800 0.033 0.000 2.274 110 Q HA 0.163 4.504 4.340 0.000 0.000 0.280 110 Q C -2.038 173.998 176.000 0.061 0.000 1.047 110 Q CA -1.062 54.767 55.803 0.044 0.000 0.907 110 Q CB 0.612 29.370 28.738 0.032 0.000 1.171 110 Q HN 0.201 nan 8.270 nan 0.000 0.381 111 P HA 0.180 nan 4.420 nan 0.000 0.274 111 P C -1.247 176.079 177.300 0.043 0.000 1.256 111 P CA -0.338 62.815 63.100 0.088 0.000 0.795 111 P CB 0.975 32.761 31.700 0.143 0.000 1.038 112 T N 1.066 115.625 114.554 0.007 0.000 2.949 112 T HA 0.414 4.764 4.350 0.000 0.000 0.300 112 T C 0.031 174.705 174.700 -0.043 0.000 0.988 112 T CA -0.401 61.694 62.100 -0.008 0.000 0.993 112 T CB 0.201 69.060 68.868 -0.014 0.000 0.984 112 T HN 0.190 nan 8.240 nan 0.000 0.442 113 I N 3.442 123.995 120.570 -0.028 0.000 2.581 113 I HA 0.049 4.219 4.170 0.000 0.000 0.285 113 I C 1.852 177.893 176.117 -0.128 0.000 1.129 113 I CA 0.104 61.368 61.300 -0.059 0.000 1.397 113 I CB 0.967 38.971 38.000 0.008 0.000 1.399 113 I HN 0.755 nan 8.210 nan 0.000 0.537 114 Q N 4.970 124.680 119.800 -0.150 0.000 2.187 114 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 114 Q C 0.296 176.145 176.000 -0.252 0.000 0.957 114 Q CA 1.061 56.765 55.803 -0.164 0.000 0.857 114 Q CB 0.427 29.087 28.738 -0.131 0.000 0.929 114 Q HN 0.912 nan 8.270 nan 0.000 0.453 115 S N -1.841 113.649 115.700 -0.351 0.000 2.653 115 S HA 0.442 4.912 4.470 0.000 0.000 0.264 115 S C -1.748 172.543 174.600 -0.514 0.000 1.070 115 S CA -0.682 57.180 58.200 -0.564 0.000 0.885 115 S CB 0.354 63.368 63.200 -0.309 0.000 1.157 115 S HN 0.374 nan 8.310 nan 0.000 0.479 116 F N -0.728 119.169 119.950 -0.090 0.000 2.688 116 F HA 0.698 5.225 4.527 0.000 0.000 0.332 116 F C -1.074 174.673 175.800 -0.088 0.000 1.131 116 F CA -0.988 56.932 58.000 -0.133 0.000 1.113 116 F CB 0.180 39.043 39.000 -0.227 0.000 1.359 116 F HN 0.934 nan 8.300 nan 0.000 0.551 117 E N 1.831 122.112 120.200 0.135 0.000 2.207 117 E HA 0.570 4.920 4.350 0.000 0.000 0.270 117 E C -1.247 175.371 176.600 0.031 0.000 0.927 117 E CA -1.097 55.354 56.400 0.085 0.000 0.799 117 E CB 2.802 32.520 29.700 0.030 0.000 1.172 117 E HN 0.750 nan 8.360 nan 0.000 0.404 118 Q N 1.400 121.214 119.800 0.022 0.000 2.214 118 Q HA 0.421 4.761 4.340 0.000 0.000 0.251 118 Q C -1.148 174.844 176.000 -0.013 0.000 0.936 118 Q CA -0.849 54.945 55.803 -0.015 0.000 0.894 118 Q CB 1.609 30.340 28.738 -0.011 0.000 1.252 118 Q HN 0.546 nan 8.270 nan 0.000 0.448 119 V N 3.699 123.598 119.914 -0.026 0.000 2.554 119 V HA 0.378 4.499 4.120 0.000 0.000 0.258 119 V C 0.528 176.610 176.094 -0.020 0.000 0.919 119 V CA 0.212 62.500 62.300 -0.019 0.000 0.910 119 V CB 0.022 31.832 31.823 -0.022 0.000 1.100 119 V HN 1.124 nan 8.190 nan 0.000 0.491 120 G N 2.836 111.627 108.800 -0.014 0.000 3.487 120 G HA2 -0.331 3.629 3.960 0.000 0.000 0.295 120 G HA3 -0.331 3.629 3.960 0.000 0.000 0.295 120 G C 0.877 175.768 174.900 -0.016 0.000 1.454 120 G CA 0.838 45.932 45.100 -0.011 0.000 1.039 120 G HN 0.909 nan 8.290 nan 0.000 0.624 121 T N 1.724 116.266 114.554 -0.020 0.000 3.248 121 T HA 0.566 4.916 4.350 0.000 0.000 0.271 121 T C 0.183 174.853 174.700 -0.050 0.000 1.005 121 T CA 0.877 62.962 62.100 -0.026 0.000 0.902 121 T CB -0.441 68.421 68.868 -0.009 0.000 1.102 121 T HN 0.543 nan 8.240 nan 0.000 0.548 122 K N 0.232 120.594 120.400 -0.063 0.000 2.508 122 K HA 0.716 5.036 4.320 0.000 0.000 0.260 122 K C -1.700 174.835 176.600 -0.109 0.000 0.949 122 K CA -0.904 55.331 56.287 -0.087 0.000 0.834 122 K CB 2.919 35.383 32.500 -0.060 0.000 1.365 122 K HN -0.067 nan 8.250 nan 0.000 0.437 123 V N 1.939 121.760 119.914 -0.153 0.000 2.577 123 V HA 0.236 4.356 4.120 0.000 0.000 0.303 123 V C -1.056 174.934 176.094 -0.174 0.000 1.042 123 V CA -0.980 61.215 62.300 -0.175 0.000 0.872 123 V CB 1.761 33.421 31.823 -0.272 0.000 0.998 123 V HN 0.759 nan 8.190 nan 0.000 0.423 124 N N 4.274 122.909 118.700 -0.108 0.000 2.439 124 N HA 0.423 5.163 4.740 0.000 0.000 0.249 124 N C -1.005 174.461 175.510 -0.074 0.000 1.003 124 N CA -0.193 52.806 53.050 -0.084 0.000 0.942 124 N CB 1.538 39.993 38.487 -0.054 0.000 1.115 124 N HN 0.380 nan 8.380 nan 0.000 0.505 125 V N 3.335 123.193 119.914 -0.093 0.000 2.370 125 V HA 0.386 4.506 4.120 0.000 0.000 0.279 125 V C 0.174 176.270 176.094 0.003 0.000 1.029 125 V CA -0.550 61.714 62.300 -0.061 0.000 0.870 125 V CB 1.116 32.813 31.823 -0.211 0.000 0.984 125 V HN 0.703 nan 8.190 nan 0.000 0.451 126 T N 4.532 119.055 114.554 -0.052 0.000 2.824 126 T HA 0.534 4.884 4.350 0.000 0.000 0.280 126 T C -0.244 174.384 174.700 -0.120 0.000 0.995 126 T CA -0.404 61.637 62.100 -0.099 0.000 1.009 126 T CB 1.708 70.508 68.868 -0.112 0.000 0.955 126 T HN 0.328 nan 8.240 nan 0.000 0.452 127 V N 3.331 123.130 119.914 -0.191 0.000 2.347 127 V HA 0.259 4.379 4.120 0.000 0.000 0.280 127 V C 0.613 176.559 176.094 -0.248 0.000 1.021 127 V CA -0.896 61.239 62.300 -0.276 0.000 0.847 127 V CB 1.186 32.640 31.823 -0.614 0.000 0.990 127 V HN 0.901 nan 8.190 nan 0.000 0.444 128 E N 3.486 123.590 120.200 -0.161 0.000 2.493 128 E HA -0.096 4.254 4.350 0.000 0.000 0.255 128 E C -0.336 176.220 176.600 -0.073 0.000 0.999 128 E CA -0.243 56.098 56.400 -0.099 0.000 0.934 128 E CB 0.454 30.114 29.700 -0.067 0.000 0.940 128 E HN 0.711 nan 8.360 nan 0.000 0.473 129 D N 5.078 125.460 120.400 -0.030 0.000 2.455 129 D HA 0.004 4.644 4.640 0.000 0.000 0.234 129 D C -0.225 176.114 176.300 0.065 0.000 1.224 129 D CA 0.042 54.067 54.000 0.043 0.000 0.999 129 D CB 0.016 40.851 40.800 0.058 0.000 1.072 129 D HN 0.414 nan 8.370 nan 0.000 0.514 130 E N 1.975 122.222 120.200 0.078 0.000 2.436 130 E HA -0.025 4.326 4.350 0.000 0.000 0.262 130 E C 0.480 177.134 176.600 0.091 0.000 1.063 130 E CA -0.168 56.274 56.400 0.071 0.000 0.944 130 E CB 0.676 30.421 29.700 0.074 0.000 0.950 130 E HN 0.490 nan 8.360 nan 0.000 0.444 131 R N 0.754 121.290 120.500 0.061 0.000 2.532 131 R HA 0.389 4.729 4.340 0.000 0.000 0.272 131 R C -0.020 176.319 176.300 0.065 0.000 1.032 131 R CA -0.685 55.458 56.100 0.071 0.000 1.089 131 R CB 1.044 31.367 30.300 0.038 0.000 1.098 131 R HN 0.492 nan 8.270 nan 0.000 0.526 132 T N -1.419 113.208 114.554 0.121 0.000 2.919 132 T HA 0.264 4.614 4.350 0.000 0.000 0.282 132 T C 0.812 175.588 174.700 0.126 0.000 1.020 132 T CA -1.120 61.088 62.100 0.180 0.000 0.994 132 T CB 0.939 70.021 68.868 0.357 0.000 1.180 132 T HN 0.351 nan 8.240 nan 0.000 0.566 133 L N 0.836 122.178 121.223 0.198 0.000 2.591 133 L HA 0.261 4.601 4.340 0.000 0.000 0.228 133 L C 0.562 177.620 176.870 0.312 0.000 1.133 133 L CA 0.461 55.432 54.840 0.220 0.000 0.880 133 L CB -0.489 41.685 42.059 0.191 0.000 1.033 133 L HN 0.537 nan 8.230 nan 0.000 0.450 134 V N 1.998 122.019 119.914 0.179 0.000 2.403 134 V HA 0.037 4.157 4.120 0.000 0.000 0.265 134 V C 1.006 177.148 176.094 0.080 0.000 1.034 134 V CA -0.196 62.114 62.300 0.016 0.000 1.036 134 V CB -0.158 31.536 31.823 -0.214 0.000 1.032 134 V HN 0.292 nan 8.190 nan 0.000 0.478 135 R N 4.687 125.198 120.500 0.019 0.000 2.490 135 R HA 0.566 4.906 4.340 0.000 0.000 0.280 135 R C 0.182 176.420 176.300 -0.102 0.000 1.077 135 R CA -0.432 55.597 56.100 -0.118 0.000 1.065 135 R CB 0.900 31.095 30.300 -0.175 0.000 1.003 135 R HN 0.577 nan 8.270 nan 0.000 0.470 136 R N 2.849 123.278 120.500 -0.118 0.000 2.518 136 R HA 0.049 4.390 4.340 0.000 0.000 0.287 136 R C -1.146 175.101 176.300 -0.088 0.000 1.135 136 R CA -0.505 55.543 56.100 -0.086 0.000 0.967 136 R CB 0.774 31.035 30.300 -0.064 0.000 1.212 136 R HN 0.787 nan 8.270 nan 0.000 0.422 137 N N 3.278 121.931 118.700 -0.079 0.000 2.714 137 N HA -0.264 4.477 4.740 0.000 0.000 0.253 137 N C -0.364 175.093 175.510 -0.088 0.000 1.024 137 N CA 1.506 54.514 53.050 -0.069 0.000 0.726 137 N CB -1.356 37.100 38.487 -0.052 0.000 0.908 137 N HN 1.071 nan 8.380 nan 0.000 0.542 138 N N -1.806 116.824 118.700 -0.118 0.000 2.725 138 N HA -0.278 4.462 4.740 0.000 0.000 0.249 138 N C -0.649 174.747 175.510 -0.192 0.000 1.103 138 N CA 1.299 54.261 53.050 -0.148 0.000 0.707 138 N CB -0.564 37.865 38.487 -0.096 0.000 1.043 138 N HN 0.790 nan 8.380 nan 0.000 0.553 139 T N -3.479 110.936 114.554 -0.232 0.000 2.816 139 T HA 0.604 4.954 4.350 0.000 0.000 0.299 139 T C -0.806 173.721 174.700 -0.288 0.000 1.230 139 T CA -0.768 61.199 62.100 -0.223 0.000 1.007 139 T CB 1.146 69.970 68.868 -0.074 0.000 1.289 139 T HN 0.048 nan 8.240 nan 0.000 0.508 140 F N 1.352 121.305 119.950 0.005 0.000 2.385 140 F HA 0.517 5.045 4.527 0.000 0.000 0.360 140 F C 0.468 176.274 175.800 0.011 0.000 1.122 140 F CA -1.348 56.657 58.000 0.010 0.000 1.090 140 F CB 0.953 39.968 39.000 0.024 0.000 1.150 140 F HN 0.413 nan 8.300 nan 0.000 0.472 141 L N 3.309 124.639 121.223 0.179 0.000 2.456 141 L HA 0.196 4.536 4.340 0.000 0.000 0.272 141 L C 0.882 177.830 176.870 0.130 0.000 1.189 141 L CA -0.320 54.581 54.840 0.101 0.000 0.846 141 L CB 0.706 42.781 42.059 0.026 0.000 1.111 141 L HN 0.709 nan 8.230 nan 0.000 0.475 142 S N 1.984 117.750 115.700 0.111 0.000 2.634 142 S HA 0.136 4.606 4.470 0.000 0.000 0.261 142 S C 0.860 175.556 174.600 0.161 0.000 1.271 142 S CA -0.687 57.591 58.200 0.129 0.000 0.985 142 S CB 0.976 64.242 63.200 0.110 0.000 0.968 142 S HN 0.501 nan 8.310 nan 0.000 0.568 143 L N 0.456 121.804 121.223 0.207 0.000 2.083 143 L HA 0.072 4.412 4.340 0.000 0.000 0.209 143 L C 2.753 179.800 176.870 0.296 0.000 1.083 143 L CA 1.725 56.745 54.840 0.300 0.000 0.752 143 L CB -1.081 41.154 42.059 0.294 0.000 0.899 143 L HN 0.861 nan 8.230 nan 0.000 0.433 144 R N -0.118 120.511 120.500 0.214 0.000 2.075 144 R HA -0.124 4.216 4.340 0.000 0.000 0.232 144 R C 1.907 178.286 176.300 0.133 0.000 1.126 144 R CA 1.578 57.783 56.100 0.175 0.000 0.963 144 R CB -0.682 29.701 30.300 0.139 0.000 0.858 144 R HN 0.345 nan 8.270 nan 0.000 0.435 145 D N -0.426 120.033 120.400 0.098 0.000 2.133 145 D HA -0.147 4.493 4.640 0.000 0.000 0.195 145 D C 1.792 178.106 176.300 0.024 0.000 0.997 145 D CA 1.712 55.743 54.000 0.052 0.000 0.840 145 D CB -0.004 40.817 40.800 0.036 0.000 0.947 145 D HN 0.157 nan 8.370 nan 0.000 0.452 146 V N 0.101 120.017 119.914 0.003 0.000 2.302 146 V HA -0.147 3.973 4.120 0.000 0.000 0.243 146 V C 2.034 178.094 176.094 -0.056 0.000 1.036 146 V CA 1.192 63.420 62.300 -0.120 0.000 1.020 146 V CB -0.514 31.127 31.823 -0.304 0.000 0.657 146 V HN 0.030 nan 8.190 nan 0.000 0.453 147 F N 0.615 120.684 119.950 0.198 0.000 2.664 147 F HA 0.409 4.936 4.527 0.000 0.000 0.296 147 F C 1.931 177.811 175.800 0.133 0.000 1.125 147 F CA 0.524 58.627 58.000 0.173 0.000 1.444 147 F CB -0.990 38.000 39.000 -0.016 0.000 1.114 147 F HN 0.280 nan 8.300 nan 0.000 0.576 148 G N 1.100 110.040 108.800 0.235 0.000 2.672 148 G HA2 -0.436 3.524 3.960 0.000 0.000 0.324 148 G HA3 -0.436 3.524 3.960 0.000 0.000 0.324 148 G C 1.327 176.304 174.900 0.129 0.000 1.286 148 G CA 0.783 45.971 45.100 0.147 0.000 1.004 148 G HN 0.328 nan 8.290 nan 0.000 0.548 149 K N 1.032 121.492 120.400 0.100 0.000 2.442 149 K HA -0.033 4.288 4.320 0.000 0.000 0.198 149 K C 1.594 178.232 176.600 0.062 0.000 1.044 149 K CA 1.166 57.493 56.287 0.067 0.000 0.948 149 K CB -0.096 32.436 32.500 0.053 0.000 0.762 149 K HN 0.439 nan 8.250 nan 0.000 0.472 150 D N 0.656 121.123 120.400 0.111 0.000 2.347 150 D HA -0.045 4.595 4.640 0.000 0.000 0.215 150 D C 0.191 176.451 176.300 -0.067 0.000 0.976 150 D CA 0.420 54.457 54.000 0.062 0.000 0.884 150 D CB 0.127 41.026 40.800 0.165 0.000 0.915 150 D HN 0.064 nan 8.370 nan 0.000 0.526 151 L N 1.585 122.770 121.223 -0.064 0.000 2.296 151 L HA 0.389 4.729 4.340 0.000 0.000 0.286 151 L C -0.442 176.295 176.870 -0.223 0.000 1.023 151 L CA -0.656 54.055 54.840 -0.215 0.000 0.812 151 L CB 1.002 42.950 42.059 -0.185 0.000 1.223 151 L HN -0.093 nan 8.230 nan 0.000 0.421 152 I N 1.078 121.471 120.570 -0.295 0.000 3.108 152 I HA 0.590 4.761 4.170 0.000 0.000 0.312 152 I C -1.669 174.239 176.117 -0.348 0.000 1.095 152 I CA -0.883 60.290 61.300 -0.211 0.000 1.000 152 I CB 2.308 40.266 38.000 -0.070 0.000 1.229 152 I HN 0.510 nan 8.210 nan 0.000 0.454 153 Y N 0.887 121.221 120.300 0.057 0.000 2.391 153 Y HA 0.563 5.113 4.550 0.000 0.000 0.341 153 Y C 0.130 176.294 175.900 0.440 0.000 0.965 153 Y CA -0.585 57.634 58.100 0.198 0.000 1.067 153 Y CB 2.329 40.887 38.460 0.162 0.000 1.199 153 Y HN 0.693 nan 8.280 nan 0.000 0.450 154 T N 1.282 116.139 114.554 0.505 0.000 2.895 154 T HA 0.685 5.035 4.350 0.000 0.000 0.283 154 T C -1.262 173.536 174.700 0.164 0.000 1.014 154 T CA -0.789 61.521 62.100 0.351 0.000 1.037 154 T CB 1.687 70.678 68.868 0.205 0.000 1.006 154 T HN 0.414 nan 8.240 nan 0.000 0.468 155 L N 2.725 123.877 121.223 -0.118 0.000 2.333 155 L HA 0.611 4.951 4.340 0.000 0.000 0.280 155 L C -1.633 175.318 176.870 0.135 0.000 1.004 155 L CA -1.160 53.505 54.840 -0.292 0.000 0.820 155 L CB 1.469 42.885 42.059 -1.071 0.000 1.247 155 L HN 0.835 nan 8.230 nan 0.000 0.416 156 Y N 6.516 126.870 120.300 0.091 0.000 2.402 156 Y HA 0.591 5.141 4.550 0.000 0.000 0.332 156 Y C -1.363 174.651 175.900 0.191 0.000 0.960 156 Y CA -0.540 57.656 58.100 0.160 0.000 1.228 156 Y CB 0.598 39.150 38.460 0.153 0.000 1.120 156 Y HN 0.625 nan 8.280 nan 0.000 0.491 157 Y N 3.574 123.733 120.300 -0.236 0.000 2.609 157 Y HA 0.857 5.407 4.550 0.000 0.000 0.342 157 Y C -1.907 173.846 175.900 -0.246 0.000 1.058 157 Y CA -2.351 55.530 58.100 -0.365 0.000 1.055 157 Y CB 0.863 39.266 38.460 -0.095 0.000 1.292 157 Y HN 0.502 nan 8.280 nan 0.000 0.476 158 W N 0.061 121.202 121.300 -0.265 0.000 3.137 158 W HA 0.612 5.272 4.660 0.000 0.000 0.324 158 W C -1.695 174.568 176.519 -0.427 0.000 1.253 158 W CA -1.836 55.290 57.345 -0.365 0.000 1.183 158 W CB 1.484 30.737 29.460 -0.344 0.000 1.424 158 W HN 0.724 nan 8.180 nan 0.000 0.566 159 K N 2.880 123.095 120.400 -0.308 0.000 2.220 159 K HA 0.243 4.564 4.320 0.000 0.000 0.283 159 K C 0.733 177.182 176.600 -0.252 0.000 1.098 159 K CA 0.027 55.840 56.287 -0.790 0.000 0.928 159 K CB 0.653 32.760 32.500 -0.655 0.000 1.214 159 K HN 0.602 nan 8.250 nan 0.000 0.442 165 K N 0.805 121.106 120.400 -0.165 0.000 2.139 165 K HA 0.766 5.086 4.320 0.000 0.000 0.243 165 K C -0.367 176.040 176.600 -0.322 0.000 0.983 165 K CA -0.728 55.400 56.287 -0.264 0.000 0.890 165 K CB 2.032 34.412 32.500 -0.200 0.000 1.090 165 K HN 0.402 nan 8.250 nan 0.000 0.445 166 K N 0.548 120.635 120.400 -0.522 0.000 2.546 166 K HA 0.317 4.637 4.320 0.000 0.000 0.264 166 K C -1.405 174.914 176.600 -0.469 0.000 0.937 166 K CA -0.696 55.223 56.287 -0.614 0.000 0.833 166 K CB 2.375 34.137 32.500 -1.231 0.000 1.378 166 K HN 0.857 nan 8.250 nan 0.000 0.432 167 T N -1.653 112.852 114.554 -0.083 0.000 2.900 167 T HA 0.875 5.225 4.350 0.000 0.000 0.303 167 T C -1.245 173.609 174.700 0.258 0.000 1.142 167 T CA -0.886 61.305 62.100 0.152 0.000 1.007 167 T CB 2.040 70.985 68.868 0.128 0.000 1.156 167 T HN 0.650 nan 8.240 nan 0.000 0.490 168 A N 1.559 124.503 122.820 0.207 0.000 2.587 168 A HA 0.894 5.214 4.320 0.000 0.000 0.293 168 A C -1.198 176.555 177.584 0.281 0.000 1.087 168 A CA -1.073 51.084 52.037 0.200 0.000 0.692 168 A CB 1.699 20.777 19.000 0.131 0.000 1.291 168 A HN 0.890 nan 8.150 nan 0.000 0.407 169 K N -0.174 120.445 120.400 0.365 0.000 2.435 169 K HA 0.798 5.118 4.320 0.000 0.000 0.251 169 K C -1.224 175.559 176.600 0.306 0.000 0.954 169 K CA -0.568 55.960 56.287 0.400 0.000 0.820 169 K CB 2.470 35.095 32.500 0.209 0.000 1.292 169 K HN 0.699 nan 8.250 nan 0.000 0.436 170 T N 0.252 114.899 114.554 0.155 0.000 2.982 170 T HA 0.180 4.530 4.350 0.000 0.000 0.321 170 T C -0.622 174.047 174.700 -0.052 0.000 1.229 170 T CA -0.819 61.230 62.100 -0.085 0.000 1.044 170 T CB 0.675 69.239 68.868 -0.508 0.000 1.184 170 T HN 0.742 nan 8.240 nan 0.000 0.477 171 N N 2.434 121.108 118.700 -0.042 0.000 2.314 171 N HA 0.096 4.836 4.740 0.000 0.000 0.200 171 N C 0.623 176.123 175.510 -0.017 0.000 1.135 171 N CA -0.069 52.967 53.050 -0.023 0.000 0.835 171 N CB 0.177 38.658 38.487 -0.010 0.000 0.989 171 N HN 0.741 nan 8.380 nan 0.000 0.478 172 T N -2.232 112.297 114.554 -0.041 0.000 2.572 172 T HA 0.366 4.717 4.350 0.000 0.000 0.244 172 T C -0.021 174.681 174.700 0.003 0.000 0.860 172 T CA -0.563 61.523 62.100 -0.023 0.000 1.125 172 T CB 0.441 69.268 68.868 -0.069 0.000 1.491 172 T HN -0.129 nan 8.240 nan 0.000 0.532 173 N N 0.663 119.318 118.700 -0.073 0.000 2.275 173 N HA 0.361 5.102 4.740 0.000 0.000 0.236 173 N C -0.979 174.344 175.510 -0.313 0.000 1.154 173 N CA -0.284 52.664 53.050 -0.169 0.000 0.866 173 N CB 0.449 38.868 38.487 -0.115 0.000 1.093 173 N HN 0.530 nan 8.380 nan 0.000 0.515 174 E N -0.393 119.565 120.200 -0.404 0.000 2.390 174 E HA 0.359 4.709 4.350 0.000 0.000 0.277 174 E C -1.271 174.992 176.600 -0.562 0.000 0.939 174 E CA -0.675 55.494 56.400 -0.386 0.000 0.769 174 E CB 1.814 31.400 29.700 -0.190 0.000 1.251 174 E HN -0.070 nan 8.360 nan 0.000 0.450 175 F N 1.614 121.495 119.950 -0.115 0.000 2.507 175 F HA 0.356 4.883 4.527 0.000 0.000 0.325 175 F C -0.436 175.266 175.800 -0.164 0.000 1.116 175 F CA -0.906 57.015 58.000 -0.131 0.000 0.930 175 F CB 1.363 40.252 39.000 -0.183 0.000 1.146 175 F HN 0.128 nan 8.300 nan 0.000 0.447 176 L N 6.591 127.834 121.223 0.034 0.000 2.318 176 L HA 0.594 4.934 4.340 0.000 0.000 0.277 176 L C -0.619 176.224 176.870 -0.044 0.000 1.008 176 L CA -0.403 54.417 54.840 -0.033 0.000 0.846 176 L CB 0.593 42.633 42.059 -0.031 0.000 1.220 176 L HN 0.707 nan 8.230 nan 0.000 0.423 177 I N 0.401 120.898 120.570 -0.123 0.000 2.957 177 I HA 0.578 4.748 4.170 0.000 0.000 0.310 177 I C -0.667 175.372 176.117 -0.131 0.000 1.063 177 I CA -0.892 60.325 61.300 -0.139 0.000 1.033 177 I CB 2.529 40.342 38.000 -0.311 0.000 1.230 177 I HN 0.295 nan 8.210 nan 0.000 0.447 178 D N 3.427 123.787 120.400 -0.066 0.000 2.210 178 D HA 0.513 5.154 4.640 0.000 0.000 0.249 178 D C -0.495 175.754 176.300 -0.085 0.000 1.062 178 D CA 0.092 54.061 54.000 -0.050 0.000 0.891 178 D CB 2.428 43.234 40.800 0.010 0.000 1.186 178 D HN 0.557 nan 8.370 nan 0.000 0.432 179 V N -1.065 118.774 119.914 -0.124 0.000 2.888 179 V HA 0.363 4.483 4.120 0.000 0.000 0.309 179 V C -0.708 175.398 176.094 0.020 0.000 1.114 179 V CA -1.144 61.038 62.300 -0.196 0.000 0.940 179 V CB 2.247 33.684 31.823 -0.643 0.000 1.021 179 V HN 0.185 nan 8.190 nan 0.000 0.426 180 D N 3.441 123.965 120.400 0.207 0.000 2.382 180 D HA 0.132 4.772 4.640 0.000 0.000 0.259 180 D C 0.307 176.693 176.300 0.143 0.000 1.224 180 D CA 0.306 54.406 54.000 0.165 0.000 0.894 180 D CB 0.972 41.879 40.800 0.178 0.000 1.127 180 D HN 0.586 nan 8.370 nan 0.000 0.487 181 K N 1.462 121.908 120.400 0.076 0.000 2.524 181 K HA 0.102 4.422 4.320 0.000 0.000 0.279 181 K C 1.209 177.849 176.600 0.066 0.000 0.993 181 K CA 0.966 57.288 56.287 0.057 0.000 1.030 181 K CB 0.592 33.112 32.500 0.034 0.000 0.891 181 K HN 0.670 nan 8.250 nan 0.000 0.488 182 G N 3.773 112.611 108.800 0.064 0.000 2.729 182 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 182 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 182 G C -0.137 174.802 174.900 0.065 0.000 1.252 182 G CA -0.123 45.009 45.100 0.054 0.000 0.751 182 G HN 0.613 nan 8.290 nan 0.000 0.527 183 E N 1.912 122.166 120.200 0.089 0.000 2.390 183 E HA 0.400 4.750 4.350 0.000 0.000 0.261 183 E C 0.143 176.816 176.600 0.122 0.000 1.076 183 E CA -0.100 56.337 56.400 0.061 0.000 0.905 183 E CB 0.446 30.150 29.700 0.007 0.000 0.984 183 E HN 0.513 nan 8.360 nan 0.000 0.427 184 N N 0.604 119.318 118.700 0.024 0.000 2.492 184 N HA 0.331 5.071 4.740 0.000 0.000 0.289 184 N C -1.077 174.395 175.510 -0.062 0.000 1.133 184 N CA -0.236 52.844 53.050 0.050 0.000 0.961 184 N CB 0.609 39.094 38.487 -0.003 0.000 1.186 184 N HN 0.265 nan 8.380 nan 0.000 0.493 185 Y N -0.703 119.435 120.300 -0.269 0.000 2.545 185 Y HA 0.556 5.107 4.550 0.000 0.000 0.348 185 Y C -0.432 174.915 175.900 -0.921 0.000 1.002 185 Y CA -0.907 56.856 58.100 -0.562 0.000 1.039 185 Y CB 1.464 39.555 38.460 -0.616 0.000 1.271 185 Y HN 0.385 nan 8.280 nan 0.000 0.467 186 C N 2.553 121.156 119.300 -1.162 0.000 2.507 186 C HA 0.776 5.236 4.460 0.000 0.000 0.319 186 C C -0.921 173.110 174.990 -1.598 0.000 1.208 186 C CA -1.021 57.269 59.018 -1.214 0.000 1.619 186 C CB 0.000 27.115 27.740 -1.042 0.000 2.230 186 C HN 0.602 nan 8.230 nan 0.000 0.492 187 F N 0.889 120.568 119.950 -0.452 0.000 2.620 187 F HA 0.780 5.307 4.527 0.000 0.000 0.320 187 F C 0.316 176.034 175.800 -0.137 0.000 1.069 187 F CA -0.594 57.236 58.000 -0.284 0.000 0.953 187 F CB 1.636 40.538 39.000 -0.163 0.000 1.322 187 F HN 0.489 nan 8.300 nan 0.000 0.479 188 S N 0.686 116.492 115.700 0.176 0.000 2.542 188 S HA 0.773 5.244 4.470 0.000 0.000 0.276 188 S C -1.721 172.974 174.600 0.158 0.000 1.148 188 S CA -0.603 57.701 58.200 0.174 0.000 0.886 188 S CB 1.280 64.615 63.200 0.226 0.000 1.109 188 S HN 1.066 nan 8.310 nan 0.000 0.458 189 V N 1.736 121.732 119.914 0.138 0.000 3.078 189 V HA 0.813 4.934 4.120 0.000 0.000 0.311 189 V C -1.496 174.711 176.094 0.188 0.000 1.138 189 V CA -0.716 61.679 62.300 0.159 0.000 1.007 189 V CB 1.815 33.749 31.823 0.185 0.000 1.045 189 V HN 0.891 nan 8.190 nan 0.000 0.432 190 Q N 1.492 121.439 119.800 0.244 0.000 2.347 190 Q HA 0.787 5.127 4.340 0.000 0.000 0.271 190 Q C -0.534 175.619 176.000 0.256 0.000 1.064 190 Q CA -0.608 55.313 55.803 0.198 0.000 0.800 190 Q CB 2.497 31.300 28.738 0.107 0.000 1.304 190 Q HN 1.280 nan 8.270 nan 0.000 0.438 191 A N 1.794 124.718 122.820 0.173 0.000 2.354 191 A HA 0.664 4.984 4.320 0.000 0.000 0.269 191 A C -0.511 176.970 177.584 -0.172 0.000 1.109 191 A CA -0.215 51.770 52.037 -0.086 0.000 0.800 191 A CB 0.582 19.560 19.000 -0.036 0.000 1.045 191 A HN 0.437 nan 8.150 nan 0.000 0.489 192 V N 3.208 122.940 119.914 -0.304 0.000 2.851 192 V HA 0.322 4.442 4.120 0.000 0.000 0.307 192 V C -0.995 174.918 176.094 -0.301 0.000 1.129 192 V CA -0.473 61.688 62.300 -0.231 0.000 0.932 192 V CB 1.961 33.713 31.823 -0.118 0.000 1.024 192 V HN 0.714 nan 8.190 nan 0.000 0.426 193 I N 5.289 125.677 120.570 -0.305 0.000 2.460 193 I HA 0.310 4.480 4.170 0.000 0.000 0.277 193 I C -1.730 174.275 176.117 -0.187 0.000 1.057 193 I CA -2.179 58.927 61.300 -0.323 0.000 1.179 193 I CB 1.347 39.048 38.000 -0.500 0.000 1.329 193 I HN 0.389 nan 8.210 nan 0.000 0.478 194 P HA -0.198 nan 4.420 nan 0.000 0.216 194 P C 1.830 179.098 177.300 -0.054 0.000 1.157 194 P CA 1.718 64.776 63.100 -0.070 0.000 0.880 194 P CB 0.247 31.920 31.700 -0.045 0.000 0.791 195 S N -1.060 114.613 115.700 -0.045 0.000 2.402 195 S HA -0.166 4.304 4.470 0.000 0.000 0.233 195 S C 1.168 175.751 174.600 -0.028 0.000 1.030 195 S CA 0.676 58.864 58.200 -0.019 0.000 1.003 195 S CB -1.021 62.186 63.200 0.011 0.000 0.813 195 S HN 0.052 nan 8.310 nan 0.000 0.477 196 R N 1.083 121.545 120.500 -0.062 0.000 2.811 196 R HA 0.154 4.494 4.340 0.000 0.000 0.265 196 R C 1.837 178.109 176.300 -0.046 0.000 1.026 196 R CA 0.880 56.940 56.100 -0.066 0.000 1.142 196 R CB 0.240 30.470 30.300 -0.117 0.000 1.027 196 R HN 0.642 nan 8.270 nan 0.000 0.465 197 T N -2.386 112.145 114.554 -0.037 0.000 3.071 197 T HA 0.081 4.432 4.350 0.000 0.000 0.239 197 T C 0.849 175.534 174.700 -0.026 0.000 0.997 197 T CA 0.183 62.268 62.100 -0.024 0.000 1.134 197 T CB 0.123 68.983 68.868 -0.013 0.000 0.928 197 T HN 0.383 nan 8.240 nan 0.000 0.453 198 V N 0.252 120.148 119.914 -0.031 0.000 2.667 198 V HA 0.579 4.699 4.120 0.000 0.000 0.308 198 V C -0.649 175.418 176.094 -0.045 0.000 1.048 198 V CA -1.171 61.114 62.300 -0.025 0.000 0.928 198 V CB 0.978 32.796 31.823 -0.008 0.000 1.004 198 V HN 0.488 nan 8.190 nan 0.000 0.444 199 N N 2.154 120.832 118.700 -0.038 0.000 2.688 199 N HA -0.220 4.521 4.740 0.000 0.000 0.258 199 N C 1.137 176.588 175.510 -0.098 0.000 1.016 199 N CA 1.341 54.357 53.050 -0.057 0.000 0.747 199 N CB -0.782 37.674 38.487 -0.051 0.000 0.895 199 N HN 1.040 nan 8.380 nan 0.000 0.543 200 R N -0.741 119.705 120.500 -0.089 0.000 2.240 200 R HA 0.094 4.434 4.340 0.000 0.000 0.203 200 R C 0.095 176.318 176.300 -0.128 0.000 1.011 200 R CA 0.674 56.703 56.100 -0.118 0.000 1.007 200 R CB 0.359 30.607 30.300 -0.086 0.000 0.911 200 R HN 0.150 nan 8.270 nan 0.000 0.468 201 K N 1.169 121.514 120.400 -0.092 0.000 2.435 201 K HA 0.263 4.583 4.320 0.000 0.000 0.251 201 K C -0.781 175.783 176.600 -0.060 0.000 0.954 201 K CA -0.696 55.545 56.287 -0.076 0.000 0.820 201 K CB 2.291 34.766 32.500 -0.041 0.000 1.292 201 K HN 0.133 nan 8.250 nan 0.000 0.436 202 S N -0.342 115.332 115.700 -0.043 0.000 2.713 202 S HA 0.302 4.772 4.470 0.000 0.000 0.277 202 S C 0.390 174.991 174.600 0.001 0.000 1.168 202 S CA -0.665 57.524 58.200 -0.019 0.000 0.994 202 S CB 0.761 63.964 63.200 0.005 0.000 1.054 202 S HN 0.628 nan 8.310 nan 0.000 0.555 203 T N -0.652 113.907 114.554 0.009 0.000 2.868 203 T HA 0.262 4.612 4.350 0.000 0.000 0.292 203 T C -0.356 174.362 174.700 0.029 0.000 1.028 203 T CA -0.725 61.381 62.100 0.011 0.000 1.059 203 T CB -0.150 68.725 68.868 0.011 0.000 0.991 203 T HN 0.598 nan 8.240 nan 0.000 0.531 204 D N 2.139 122.552 120.400 0.022 0.000 2.455 204 D HA 0.141 4.781 4.640 0.000 0.000 0.241 204 D C 0.943 177.280 176.300 0.060 0.000 1.138 204 D CA 0.158 54.183 54.000 0.042 0.000 0.877 204 D CB 0.867 41.678 40.800 0.018 0.000 1.187 204 D HN 0.765 nan 8.370 nan 0.000 0.451 205 S N 2.315 118.064 115.700 0.082 0.000 2.617 205 S HA 0.293 4.764 4.470 0.000 0.000 0.259 205 S C -2.452 172.197 174.600 0.082 0.000 1.301 205 S CA -1.113 57.133 58.200 0.077 0.000 0.984 205 S CB 0.653 63.901 63.200 0.081 0.000 0.954 205 S HN 0.132 nan 8.310 nan 0.000 0.572 206 P HA 0.243 nan 4.420 nan 0.000 0.272 206 P C -0.925 176.439 177.300 0.106 0.000 1.223 206 P CA -0.509 62.639 63.100 0.081 0.000 0.784 206 P CB 0.361 32.098 31.700 0.063 0.000 0.923 207 V N 3.269 123.256 119.914 0.121 0.000 2.583 207 V HA 0.163 4.284 4.120 0.000 0.000 0.287 207 V C 0.486 176.661 176.094 0.135 0.000 1.051 207 V CA 0.327 62.705 62.300 0.130 0.000 1.010 207 V CB 0.450 32.373 31.823 0.167 0.000 0.988 207 V HN 0.473 nan 8.190 nan 0.000 0.478 208 E N 2.455 122.759 120.200 0.173 0.000 2.248 208 E HA 0.506 4.856 4.350 0.000 0.000 0.267 208 E C -1.347 175.387 176.600 0.224 0.000 0.877 208 E CA -0.375 56.195 56.400 0.283 0.000 0.759 208 E CB 2.002 31.986 29.700 0.474 0.000 1.182 208 E HN 0.694 nan 8.360 nan 0.000 0.418 209 C N 3.461 122.871 119.300 0.184 0.000 2.455 209 C HA 0.567 5.027 4.460 0.000 0.000 0.320 209 C C 0.874 175.881 174.990 0.028 0.000 1.226 209 C CA -1.002 58.011 59.018 -0.008 0.000 1.569 209 C CB 0.052 27.786 27.740 -0.010 0.000 2.200 209 C HN 0.812 nan 8.230 nan 0.000 0.491 210 M N 0.000 119.490 119.600 -0.183 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 210 M CB 0.000 32.451 32.600 -0.249 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411