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 3kvy_1_B DATA FIRST_RESID 14 DATA SEQUENCE HNDLVQLCNP HIAAMKEDIL YHFSLSTSTH DFPAMFGDVK FVCVGGSPSR DATA SEQUENCE MKAFIKYVAM ELGFAHXXAD YPNICEGTDR YAMFKVGPVL SVSHGMGVPS DATA SEQUENCE IAIMLHELIK LLYHAHCSGV TLIRIGTSGG IGLEPGSVVI TRQAVDPCFK DATA SEQUENCE PEFEQIVLGK REVRNTDLDE QLVQELARCS AELGEFPTVV GNTMCTLDFY DATA SEQUENCE EGQGRLDGAL CSYTEKDKQD YLRAAYAAGI RNIEMEASVF AAMCNACGLR DATA SEQUENCE AAVVCVTLLN RLEGDQISSP HDVLAEYQQR PQRLVGQFIK KRLMQ 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 14 H HA 0.000 nan 4.556 nan 0.000 0.296 14 H C 0.000 175.332 175.328 0.007 0.000 0.993 14 H CA 0.000 56.052 56.048 0.007 0.000 1.023 14 H CB 0.000 29.765 29.762 0.006 0.000 1.292 15 N N 2.443 120.579 118.700 -0.940 0.000 2.352 15 N HA 0.263 5.003 4.740 0.000 0.000 0.291 15 N C -1.402 173.715 175.510 -0.655 0.000 1.040 15 N CA -0.795 51.908 53.050 -0.577 0.000 0.864 15 N CB 2.002 40.309 38.487 -0.299 0.000 1.440 15 N HN 0.453 nan 8.380 nan 0.000 0.483 16 D N 1.229 121.481 120.400 -0.247 0.000 2.313 16 D HA 0.293 4.933 4.640 0.000 0.000 0.247 16 D C 0.493 176.777 176.300 -0.027 0.000 1.094 16 D CA -0.247 53.724 54.000 -0.049 0.000 0.925 16 D CB 1.483 42.306 40.800 0.037 0.000 1.188 16 D HN 0.409 nan 8.370 nan 0.000 0.430 17 L N 1.026 122.268 121.223 0.032 0.000 2.461 17 L HA 0.085 4.425 4.340 0.000 0.000 0.272 17 L C 0.274 177.180 176.870 0.061 0.000 1.197 17 L CA -0.633 54.235 54.840 0.046 0.000 0.836 17 L CB 0.618 42.715 42.059 0.063 0.000 1.105 17 L HN 0.035 nan 8.230 nan 0.000 0.477 18 V N 3.259 123.219 119.914 0.077 0.000 2.529 18 V HA 0.007 4.127 4.120 0.000 0.000 0.292 18 V C 0.309 176.500 176.094 0.162 0.000 1.028 18 V CA -0.225 62.129 62.300 0.090 0.000 1.074 18 V CB 0.663 32.540 31.823 0.090 0.000 0.958 18 V HN 0.651 nan 8.190 nan 0.000 0.481 19 Q N 4.661 124.515 119.800 0.090 0.000 2.301 19 Q HA 0.648 4.988 4.340 0.000 0.000 0.267 19 Q C -0.633 175.338 176.000 -0.049 0.000 1.035 19 Q CA -0.652 55.189 55.803 0.064 0.000 0.856 19 Q CB 2.695 31.452 28.738 0.031 0.000 1.337 19 Q HN 0.568 nan 8.270 nan 0.000 0.450 20 L N -0.226 120.894 121.223 -0.173 0.000 2.365 20 L HA 0.508 4.848 4.340 0.000 0.000 0.267 20 L C -0.010 176.781 176.870 -0.133 0.000 1.033 20 L CA -0.862 53.848 54.840 -0.217 0.000 0.802 20 L CB 1.213 43.026 42.059 -0.410 0.000 1.267 20 L HN 0.637 nan 8.230 nan 0.000 0.457 21 C N 1.344 120.585 119.300 -0.098 0.000 2.641 21 C HA 0.362 4.822 4.460 0.000 0.000 0.294 21 C C 0.128 175.092 174.990 -0.043 0.000 1.496 21 C CA -0.400 58.582 59.018 -0.059 0.000 1.672 21 C CB -1.682 26.037 27.740 -0.035 0.000 2.763 21 C HN 0.638 nan 8.230 nan 0.000 0.545 22 N N 1.372 120.029 118.700 -0.072 0.000 2.699 22 N HA 0.251 4.991 4.740 0.000 0.000 0.271 22 N C -1.870 173.598 175.510 -0.069 0.000 1.216 22 N CA -0.984 52.050 53.050 -0.028 0.000 0.844 22 N CB 1.836 40.323 38.487 0.001 0.000 1.462 22 N HN 0.018 nan 8.380 nan 0.000 0.555 23 P HA 0.020 nan 4.420 nan 0.000 0.233 23 P C 0.461 177.669 177.300 -0.154 0.000 1.167 23 P CA 0.884 63.896 63.100 -0.147 0.000 0.770 23 P CB 0.378 31.962 31.700 -0.194 0.000 0.837 24 H N -0.356 118.693 119.070 -0.035 0.000 2.423 24 H HA -0.015 4.541 4.556 0.000 0.000 0.297 24 H C 2.030 177.352 175.328 -0.009 0.000 1.075 24 H CA 0.774 56.811 56.048 -0.018 0.000 1.342 24 H CB -0.315 29.435 29.762 -0.020 0.000 1.395 24 H HN 0.021 nan 8.280 nan 0.000 0.530 25 I N 0.698 121.316 120.570 0.080 0.000 2.226 25 I HA -0.206 3.964 4.170 0.000 0.000 0.245 25 I C 2.545 178.727 176.117 0.109 0.000 1.100 25 I CA 1.236 62.573 61.300 0.062 0.000 1.374 25 I CB -1.389 36.574 38.000 -0.061 0.000 1.057 25 I HN 0.283 nan 8.210 nan 0.000 0.413 26 A N 0.733 123.604 122.820 0.085 0.000 2.019 26 A HA -0.013 4.307 4.320 0.000 0.000 0.219 26 A C 2.301 179.945 177.584 0.100 0.000 1.164 26 A CA 1.647 53.762 52.037 0.130 0.000 0.644 26 A CB -0.528 18.538 19.000 0.110 0.000 0.805 26 A HN 0.427 nan 8.150 nan 0.000 0.449 27 A N -1.239 121.627 122.820 0.076 0.000 2.275 27 A HA 0.498 4.818 4.320 0.000 0.000 0.212 27 A C 0.841 178.468 177.584 0.072 0.000 1.201 27 A CA -0.197 51.879 52.037 0.065 0.000 0.843 27 A CB -0.325 18.704 19.000 0.048 0.000 0.873 27 A HN 0.514 nan 8.150 nan 0.000 0.492 28 M N 0.072 119.722 119.600 0.084 0.000 2.277 28 M HA 0.215 4.695 4.480 0.000 0.000 0.350 28 M C 1.130 177.467 176.300 0.062 0.000 1.180 28 M CA -0.371 54.972 55.300 0.071 0.000 1.103 28 M CB 1.575 34.221 32.600 0.077 0.000 1.577 28 M HN 0.321 nan 8.290 nan 0.000 0.459 29 K N 0.559 120.986 120.400 0.046 0.000 2.365 29 K HA 0.112 4.432 4.320 0.000 0.000 0.197 29 K C 0.231 176.849 176.600 0.030 0.000 1.042 29 K CA 0.763 57.073 56.287 0.038 0.000 0.987 29 K CB 0.483 33.002 32.500 0.032 0.000 0.779 29 K HN 0.666 nan 8.250 nan 0.000 0.484 30 E N 0.541 120.758 120.200 0.029 0.000 2.321 30 E HA 0.124 4.474 4.350 0.000 0.000 0.278 30 E C -1.899 174.713 176.600 0.020 0.000 0.902 30 E CA -0.758 55.653 56.400 0.019 0.000 0.758 30 E CB 1.724 31.443 29.700 0.031 0.000 1.213 30 E HN 0.089 nan 8.360 nan 0.000 0.426 31 D N 4.451 124.841 120.400 -0.016 0.000 2.440 31 D HA 0.341 4.981 4.640 0.000 0.000 0.239 31 D C -0.870 175.459 176.300 0.047 0.000 1.084 31 D CA -0.421 53.589 54.000 0.018 0.000 0.843 31 D CB 0.747 41.570 40.800 0.038 0.000 1.097 31 D HN 0.405 nan 8.370 nan 0.000 0.531 32 I N 4.527 125.148 120.570 0.086 0.000 2.301 32 I HA 0.159 4.329 4.170 0.000 0.000 0.292 32 I C 0.335 176.544 176.117 0.153 0.000 1.046 32 I CA -0.591 60.787 61.300 0.131 0.000 1.282 32 I CB 1.093 39.167 38.000 0.122 0.000 1.409 32 I HN 0.257 nan 8.210 nan 0.000 0.484 33 L N 7.524 128.864 121.223 0.194 0.000 2.387 33 L HA 0.056 4.396 4.340 0.000 0.000 0.267 33 L C 1.024 177.978 176.870 0.140 0.000 1.197 33 L CA -0.216 54.727 54.840 0.173 0.000 1.070 33 L CB -0.482 41.752 42.059 0.292 0.000 1.349 33 L HN 0.676 nan 8.230 nan 0.000 0.422 34 Y N 1.981 122.268 120.300 -0.022 0.000 2.114 34 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 34 Y C 2.105 177.907 175.900 -0.163 0.000 1.165 34 Y CA 2.030 60.055 58.100 -0.125 0.000 1.148 34 Y CB -0.101 38.201 38.460 -0.263 0.000 0.972 34 Y HN 0.545 nan 8.280 nan 0.000 0.504 35 H N -1.946 117.075 119.070 -0.082 0.000 2.547 35 H HA 0.055 4.611 4.556 0.000 0.000 0.272 35 H C 1.432 176.824 175.328 0.107 0.000 0.989 35 H CA 1.311 57.305 56.048 -0.089 0.000 1.214 35 H CB -0.298 29.527 29.762 0.104 0.000 1.389 35 H HN 0.412 nan 8.280 nan 0.000 0.577 36 F N -1.131 118.902 119.950 0.139 0.000 2.746 36 F HA 0.074 4.601 4.527 0.000 0.000 0.297 36 F C 1.192 176.981 175.800 -0.018 0.000 1.113 36 F CA -0.074 57.975 58.000 0.081 0.000 1.367 36 F CB 0.605 39.645 39.000 0.067 0.000 1.111 36 F HN -0.066 nan 8.300 nan 0.000 0.590 37 S N 1.404 117.167 115.700 0.105 0.000 3.641 37 S HA -0.173 4.297 4.470 0.000 0.000 0.346 37 S C -0.433 174.208 174.600 0.069 0.000 1.074 37 S CA -0.019 58.206 58.200 0.040 0.000 1.026 37 S CB -1.429 61.775 63.200 0.008 0.000 0.908 37 S HN 0.148 nan 8.310 nan 0.000 0.479 38 L N 1.156 122.448 121.223 0.116 0.000 2.341 38 L HA 0.905 5.245 4.340 0.000 0.000 0.267 38 L C 0.163 177.194 176.870 0.267 0.000 1.009 38 L CA -0.101 54.748 54.840 0.014 0.000 0.819 38 L CB 1.815 43.878 42.059 0.006 0.000 1.323 38 L HN 0.308 nan 8.230 nan 0.000 0.425 39 S N -1.328 114.623 115.700 0.418 0.000 2.537 39 S HA 0.379 4.849 4.470 0.000 0.000 0.270 39 S C 0.712 175.611 174.600 0.498 0.000 1.142 39 S CA 0.165 58.603 58.200 0.395 0.000 0.870 39 S CB 1.308 64.669 63.200 0.269 0.000 1.112 39 S HN 0.810 nan 8.310 nan 0.000 0.466 40 T N 0.631 115.334 114.554 0.249 0.000 2.977 40 T HA -0.066 4.284 4.350 0.000 0.000 0.271 40 T C 1.668 176.453 174.700 0.142 0.000 1.105 40 T CA 1.577 63.757 62.100 0.133 0.000 1.116 40 T CB -0.517 68.202 68.868 -0.248 0.000 0.878 40 T HN 0.772 nan 8.240 nan 0.000 0.509 41 S N 1.060 116.837 115.700 0.128 0.000 2.548 41 S HA 0.050 4.520 4.470 0.000 0.000 0.215 41 S C 1.838 176.476 174.600 0.064 0.000 0.976 41 S CA 0.464 58.712 58.200 0.080 0.000 0.908 41 S CB -0.407 62.828 63.200 0.059 0.000 0.781 41 S HN 0.724 nan 8.310 nan 0.000 0.519 42 T N -2.318 112.294 114.554 0.097 0.000 2.975 42 T HA 0.384 4.734 4.350 0.000 0.000 0.257 42 T C -0.057 174.446 174.700 -0.329 0.000 1.003 42 T CA -0.229 61.820 62.100 -0.085 0.000 0.932 42 T CB -0.130 68.685 68.868 -0.087 0.000 1.087 42 T HN 0.469 nan 8.240 nan 0.000 0.512 43 H N 0.520 119.635 119.070 0.074 0.000 2.768 43 H HA 0.623 5.179 4.556 0.000 0.000 0.371 43 H C -1.505 173.852 175.328 0.048 0.000 1.151 43 H CA -0.871 55.166 56.048 -0.020 0.000 1.165 43 H CB 1.620 31.273 29.762 -0.182 0.000 1.722 43 H HN -0.017 nan 8.280 nan 0.000 0.543 44 D N 2.527 122.966 120.400 0.066 0.000 2.456 44 D HA 0.070 4.710 4.640 0.000 0.000 0.219 44 D C 0.148 176.488 176.300 0.067 0.000 1.126 44 D CA -0.146 53.907 54.000 0.088 0.000 0.890 44 D CB 0.035 40.845 40.800 0.016 0.000 1.025 44 D HN 0.363 nan 8.370 nan 0.000 0.511 45 F N 3.121 123.123 119.950 0.087 0.000 2.146 45 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 45 F C -0.634 175.240 175.800 0.123 0.000 1.096 45 F CA 0.643 58.757 58.000 0.190 0.000 1.275 45 F CB -1.181 37.947 39.000 0.214 0.000 1.008 45 F HN 0.395 nan 8.300 nan 0.000 0.480 46 P HA -0.170 nan 4.420 nan 0.000 0.215 46 P C 1.503 178.843 177.300 0.067 0.000 1.153 46 P CA 2.235 65.411 63.100 0.126 0.000 0.853 46 P CB -0.185 31.579 31.700 0.106 0.000 0.788 47 A N -1.044 121.786 122.820 0.018 0.000 1.898 47 A HA -0.174 4.146 4.320 0.000 0.000 0.216 47 A C 2.198 179.698 177.584 -0.140 0.000 1.181 47 A CA 1.871 53.883 52.037 -0.041 0.000 0.620 47 A CB -1.437 17.536 19.000 -0.045 0.000 0.819 47 A HN 0.099 nan 8.150 nan 0.000 0.442 48 M N -2.313 117.112 119.600 -0.291 0.000 2.200 48 M HA 0.030 4.510 4.480 0.000 0.000 0.265 48 M C 0.915 176.775 176.300 -0.733 0.000 1.066 48 M CA 1.494 56.388 55.300 -0.676 0.000 1.127 48 M CB -0.080 31.798 32.600 -1.203 0.000 1.379 48 M HN 0.488 nan 8.290 nan 0.000 0.420 49 F N -2.271 117.675 119.950 -0.006 0.000 2.798 49 F HA 0.344 4.871 4.527 -0.000 0.000 0.328 49 F C 2.012 177.836 175.800 0.039 0.000 1.098 49 F CA -0.329 57.681 58.000 0.017 0.000 1.172 49 F CB -0.411 38.615 39.000 0.044 0.000 1.072 49 F HN 0.051 nan 8.300 nan 0.000 0.555 50 G N 1.079 109.980 108.800 0.169 0.000 2.469 50 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 50 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 50 G C 1.227 176.187 174.900 0.101 0.000 1.136 50 G CA 1.628 46.808 45.100 0.134 0.000 0.759 50 G HN 0.432 nan 8.290 nan 0.000 0.562 51 D N 0.058 120.507 120.400 0.082 0.000 2.328 51 D HA 0.068 4.708 4.640 0.000 0.000 0.226 51 D C 0.778 177.112 176.300 0.057 0.000 1.066 51 D CA -0.359 53.677 54.000 0.060 0.000 0.861 51 D CB -0.389 40.444 40.800 0.055 0.000 0.912 51 D HN 0.129 nan 8.370 nan 0.000 0.521 52 V N 1.195 121.161 119.914 0.086 0.000 2.585 52 V HA 0.019 4.139 4.120 0.000 0.000 0.296 52 V C 1.216 177.300 176.094 -0.018 0.000 1.035 52 V CA 0.366 62.712 62.300 0.076 0.000 1.084 52 V CB 1.351 33.252 31.823 0.130 0.000 0.953 52 V HN 0.094 nan 8.190 nan 0.000 0.483 53 K N 3.723 124.059 120.400 -0.107 0.000 2.474 53 K HA 0.292 4.612 4.320 0.000 0.000 0.204 53 K C -0.349 175.889 176.600 -0.603 0.000 1.220 53 K CA 0.514 56.550 56.287 -0.418 0.000 0.966 53 K CB 0.804 32.903 32.500 -0.668 0.000 1.049 53 K HN 0.527 nan 8.250 nan 0.000 0.554 54 F N 1.074 121.099 119.950 0.124 0.000 2.507 54 F HA 0.355 4.882 4.527 0.000 0.000 0.328 54 F C -0.189 175.704 175.800 0.154 0.000 1.136 54 F CA -1.159 56.940 58.000 0.164 0.000 0.930 54 F CB 1.936 41.060 39.000 0.207 0.000 1.166 54 F HN -0.451 nan 8.300 nan 0.000 0.436 55 V N 2.934 123.022 119.914 0.289 0.000 2.378 55 V HA 0.368 4.488 4.120 0.000 0.000 0.288 55 V C -0.544 175.671 176.094 0.202 0.000 1.016 55 V CA -0.738 61.685 62.300 0.206 0.000 0.840 55 V CB 1.229 33.127 31.823 0.126 0.000 0.994 55 V HN 0.886 nan 8.190 nan 0.000 0.431 56 C N 5.273 124.678 119.300 0.175 0.000 2.382 56 C HA 0.841 5.301 4.460 0.000 0.000 0.327 56 C C 0.211 175.199 174.990 -0.003 0.000 1.250 56 C CA -0.799 58.245 59.018 0.043 0.000 1.707 56 C CB 0.986 28.664 27.740 -0.104 0.000 2.272 56 C HN 0.793 nan 8.230 nan 0.000 0.506 57 V N 1.030 120.922 119.914 -0.036 0.000 2.823 57 V HA 1.092 5.212 4.120 0.000 0.000 0.312 57 V C -0.204 175.832 176.094 -0.097 0.000 1.072 57 V CA -0.069 62.234 62.300 0.005 0.000 0.937 57 V CB 1.459 33.386 31.823 0.174 0.000 1.013 57 V HN 1.245 nan 8.190 nan 0.000 0.430 58 G N 1.271 109.905 108.800 -0.278 0.000 2.646 58 G HA2 0.577 4.537 3.960 0.000 0.000 0.291 58 G HA3 0.577 4.537 3.960 0.000 0.000 0.291 58 G C 0.401 174.762 174.900 -0.898 0.000 1.445 58 G CA -0.023 44.792 45.100 -0.474 0.000 0.814 58 G HN 1.232 nan 8.290 nan 0.000 0.495 59 G N -0.251 108.135 108.800 -0.690 0.000 2.421 59 G HA2 0.112 4.072 3.960 0.000 0.000 0.216 59 G HA3 0.112 4.072 3.960 0.000 0.000 0.216 59 G C 1.068 175.859 174.900 -0.181 0.000 1.171 59 G CA 1.604 46.452 45.100 -0.420 0.000 0.775 59 G HN 1.165 nan 8.290 nan 0.000 0.543 60 S N 0.718 116.347 115.700 -0.118 0.000 2.457 60 S HA 0.467 4.937 4.470 0.000 0.000 0.289 60 S C -1.256 173.349 174.600 0.009 0.000 1.163 60 S CA -1.460 56.719 58.200 -0.035 0.000 1.078 60 S CB 1.841 65.025 63.200 -0.026 0.000 0.987 60 S HN -0.068 nan 8.310 nan 0.000 0.482 61 P HA -0.120 nan 4.420 nan 0.000 0.215 61 P C 1.648 179.035 177.300 0.146 0.000 1.153 61 P CA 1.282 64.468 63.100 0.144 0.000 0.853 61 P CB -0.042 31.742 31.700 0.141 0.000 0.788 62 S N -1.041 114.704 115.700 0.075 0.000 2.402 62 S HA -0.151 4.319 4.470 0.000 0.000 0.229 62 S C 2.292 176.892 174.600 0.000 0.000 1.021 62 S CA 1.320 59.540 58.200 0.033 0.000 0.974 62 S CB -1.353 61.862 63.200 0.025 0.000 0.800 62 S HN 0.079 nan 8.310 nan 0.000 0.484 63 R N 1.221 121.723 120.500 0.004 0.000 2.092 63 R HA 0.246 4.586 4.340 0.000 0.000 0.231 63 R C 2.304 178.619 176.300 0.025 0.000 1.119 63 R CA 1.792 57.887 56.100 -0.009 0.000 0.970 63 R CB -1.453 28.826 30.300 -0.036 0.000 0.864 63 R HN 0.515 nan 8.270 nan 0.000 0.440 64 M N 0.558 120.191 119.600 0.054 0.000 2.319 64 M HA 0.067 4.547 4.480 0.000 0.000 0.265 64 M C 2.126 178.485 176.300 0.097 0.000 1.068 64 M CA 1.451 56.833 55.300 0.137 0.000 1.118 64 M CB -0.560 32.149 32.600 0.181 0.000 1.395 64 M HN 0.497 nan 8.290 nan 0.000 0.435 65 K N 0.442 120.767 120.400 -0.125 0.000 2.044 65 K HA 0.017 4.337 4.320 0.000 0.000 0.204 65 K C 2.001 178.375 176.600 -0.377 0.000 1.049 65 K CA 1.208 57.115 56.287 -0.634 0.000 0.945 65 K CB 0.006 32.078 32.500 -0.714 0.000 0.724 65 K HN 0.166 nan 8.250 nan 0.000 0.440 66 A N 0.750 123.463 122.820 -0.178 0.000 1.978 66 A HA -0.178 4.142 4.320 0.000 0.000 0.220 66 A C 1.995 179.548 177.584 -0.051 0.000 1.170 66 A CA 1.404 53.369 52.037 -0.120 0.000 0.636 66 A CB -0.830 18.136 19.000 -0.058 0.000 0.810 66 A HN 0.567 nan 8.150 nan 0.000 0.448 67 F N -0.170 119.711 119.950 -0.115 0.000 2.113 67 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 67 F C 1.854 177.638 175.800 -0.026 0.000 1.103 67 F CA 1.748 59.731 58.000 -0.028 0.000 1.248 67 F CB -0.154 38.839 39.000 -0.013 0.000 0.999 67 F HN 0.200 nan 8.300 nan 0.000 0.475 68 I N 1.008 121.443 120.570 -0.225 0.000 2.286 68 I HA -0.269 3.901 4.170 0.000 0.000 0.248 68 I C 2.192 178.016 176.117 -0.489 0.000 1.115 68 I CA 1.656 62.745 61.300 -0.351 0.000 1.392 68 I CB -0.551 37.346 38.000 -0.170 0.000 1.065 68 I HN 0.084 nan 8.210 nan 0.000 0.418 69 K N -1.016 119.029 120.400 -0.591 0.000 2.057 69 K HA -0.231 4.089 4.320 0.000 0.000 0.206 69 K C 2.223 178.641 176.600 -0.303 0.000 1.050 69 K CA 1.804 57.696 56.287 -0.659 0.000 0.935 69 K CB -0.461 31.679 32.500 -0.600 0.000 0.715 69 K HN 0.379 nan 8.250 nan 0.000 0.439 70 Y N 0.921 121.022 120.300 -0.331 0.000 2.181 70 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 70 Y C 2.011 177.763 175.900 -0.248 0.000 1.146 70 Y CA 1.056 59.018 58.100 -0.230 0.000 1.164 70 Y CB -0.376 37.979 38.460 -0.175 0.000 0.982 70 Y HN -0.210 nan 8.280 nan 0.000 0.515 71 V N 0.461 120.078 119.914 -0.494 0.000 2.548 71 V HA -0.195 3.925 4.120 0.000 0.000 0.249 71 V C 2.484 178.415 176.094 -0.270 0.000 1.055 71 V CA 1.583 63.581 62.300 -0.502 0.000 1.065 71 V CB -1.029 30.430 31.823 -0.606 0.000 0.681 71 V HN 0.607 nan 8.190 nan 0.000 0.462 72 A N -0.869 121.834 122.820 -0.195 0.000 1.902 72 A HA -0.269 4.051 4.320 0.000 0.000 0.217 72 A C 2.172 179.797 177.584 0.069 0.000 1.181 72 A CA 2.388 54.445 52.037 0.034 0.000 0.623 72 A CB -0.494 18.580 19.000 0.123 0.000 0.818 72 A HN 0.519 nan 8.150 nan 0.000 0.443 73 M N -0.874 118.683 119.600 -0.072 0.000 2.117 73 M HA -0.127 4.353 4.480 0.000 0.000 0.262 73 M C 1.942 178.166 176.300 -0.127 0.000 1.065 73 M CA 1.324 56.579 55.300 -0.076 0.000 1.114 73 M CB -0.164 32.374 32.600 -0.104 0.000 1.361 73 M HN 0.325 nan 8.290 nan 0.000 0.408 74 E N 0.072 120.116 120.200 -0.260 0.000 2.204 74 E HA -0.072 4.278 4.350 0.000 0.000 0.194 74 E C 1.570 178.105 176.600 -0.108 0.000 0.989 74 E CA 1.029 57.284 56.400 -0.243 0.000 0.824 74 E CB -0.068 29.390 29.700 -0.404 0.000 0.756 74 E HN 0.531 nan 8.360 nan 0.000 0.477 75 L N -0.602 120.613 121.223 -0.012 0.000 2.700 75 L HA 0.277 4.617 4.340 0.000 0.000 0.234 75 L C 1.142 177.950 176.870 -0.104 0.000 1.156 75 L CA 0.202 55.075 54.840 0.055 0.000 0.946 75 L CB 0.099 42.368 42.059 0.351 0.000 1.216 75 L HN 0.095 nan 8.230 nan 0.000 0.493 76 G N 0.024 108.780 108.800 -0.073 0.000 2.153 76 G HA2 -0.336 3.624 3.960 0.000 0.000 0.252 76 G HA3 -0.336 3.624 3.960 0.000 0.000 0.252 76 G C 0.470 175.267 174.900 -0.173 0.000 0.994 76 G CA 0.397 45.413 45.100 -0.140 0.000 0.698 76 G HN 0.368 nan 8.290 nan 0.000 0.521 77 F N 1.092 121.055 119.950 0.023 0.000 2.512 77 F HA 0.506 5.033 4.527 0.000 0.000 0.296 77 F C 2.181 178.067 175.800 0.144 0.000 1.110 77 F CA 0.538 58.580 58.000 0.070 0.000 1.446 77 F CB 0.033 39.074 39.000 0.068 0.000 1.092 77 F HN 0.409 nan 8.300 nan 0.000 0.554 78 A N -0.224 122.772 122.820 0.292 0.000 2.346 78 A HA 0.247 4.567 4.320 0.000 0.000 0.252 78 A C -0.039 177.748 177.584 0.337 0.000 1.089 78 A CA -0.155 52.060 52.037 0.297 0.000 0.797 78 A CB 0.003 19.122 19.000 0.198 0.000 1.047 78 A HN 0.372 nan 8.150 nan 0.000 0.494 83 D N -0.706 119.366 120.400 -0.547 0.000 2.252 83 D HA 0.672 5.312 4.640 0.000 0.000 0.245 83 D C -1.543 174.378 176.300 -0.631 0.000 1.009 83 D CA 0.110 53.868 54.000 -0.404 0.000 0.870 83 D CB 0.863 41.556 40.800 -0.178 0.000 1.251 83 D HN 0.348 nan 8.370 nan 0.000 0.460 84 Y N 2.430 122.715 120.300 -0.025 0.000 2.842 84 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 84 Y C -1.990 174.004 175.900 0.156 0.000 1.019 84 Y CA -2.202 55.911 58.100 0.022 0.000 1.258 84 Y CB 1.045 39.457 38.460 -0.079 0.000 1.106 84 Y HN 0.175 nan 8.280 nan 0.000 0.545 85 P HA -0.001 nan 4.420 nan 0.000 0.271 85 P C -0.183 177.280 177.300 0.273 0.000 1.216 85 P CA -0.299 62.918 63.100 0.194 0.000 0.771 85 P CB 0.741 32.484 31.700 0.071 0.000 0.864 86 N N 2.810 121.626 118.700 0.193 0.000 2.416 86 N HA 0.047 4.787 4.740 0.000 0.000 0.265 86 N C 0.942 176.365 175.510 -0.146 0.000 1.195 86 N CA 0.206 53.186 53.050 -0.116 0.000 0.943 86 N CB -0.247 38.214 38.487 -0.043 0.000 1.115 86 N HN 0.310 nan 8.380 nan 0.000 0.481 87 I N 1.451 121.879 120.570 -0.236 0.000 2.493 87 I HA -0.206 3.964 4.170 0.000 0.000 0.254 87 I C 0.966 177.001 176.117 -0.136 0.000 1.160 87 I CA 0.635 61.849 61.300 -0.143 0.000 1.445 87 I CB -0.027 37.905 38.000 -0.113 0.000 1.086 87 I HN 0.500 nan 8.210 nan 0.000 0.433 88 C N 2.171 121.365 119.300 -0.177 0.000 2.271 88 C HA 0.153 4.613 4.460 0.000 0.000 0.364 88 C C 0.867 175.832 174.990 -0.043 0.000 1.337 88 C CA -0.735 58.229 59.018 -0.090 0.000 1.753 88 C CB -2.038 25.666 27.740 -0.059 0.000 2.123 88 C HN 0.251 nan 8.230 nan 0.000 0.577 89 E N 0.408 120.587 120.200 -0.035 0.000 2.413 89 E HA 0.328 4.678 4.350 0.000 0.000 0.263 89 E C 1.197 177.802 176.600 0.008 0.000 1.015 89 E CA 1.132 57.530 56.400 -0.004 0.000 0.916 89 E CB 0.610 30.314 29.700 0.008 0.000 0.947 89 E HN 0.642 nan 8.360 nan 0.000 0.440 90 G N 1.853 110.658 108.800 0.008 0.000 2.201 90 G HA2 -0.219 3.741 3.960 0.000 0.000 0.212 90 G HA3 -0.219 3.741 3.960 0.000 0.000 0.212 90 G C 0.447 175.335 174.900 -0.020 0.000 0.994 90 G CA 0.276 45.379 45.100 0.005 0.000 0.644 90 G HN 0.724 nan 8.290 nan 0.000 0.508 91 T N -0.094 114.449 114.554 -0.018 0.000 2.840 91 T HA 0.505 4.855 4.350 0.000 0.000 0.317 91 T C -1.020 173.669 174.700 -0.018 0.000 1.401 91 T CA 0.629 62.707 62.100 -0.038 0.000 1.028 91 T CB 1.611 70.448 68.868 -0.051 0.000 1.317 91 T HN 0.347 nan 8.240 nan 0.000 0.495 92 D N 1.470 121.850 120.400 -0.034 0.000 2.501 92 D HA 0.203 4.843 4.640 0.000 0.000 0.224 92 D C 1.358 177.615 176.300 -0.072 0.000 1.202 92 D CA -0.389 53.595 54.000 -0.028 0.000 0.829 92 D CB 0.272 41.062 40.800 -0.017 0.000 1.023 92 D HN 0.206 nan 8.370 nan 0.000 0.499 93 R N -0.074 120.351 120.500 -0.124 0.000 2.073 93 R HA 0.083 4.423 4.340 0.000 0.000 0.229 93 R C 0.028 176.006 176.300 -0.537 0.000 1.120 93 R CA 0.954 56.839 56.100 -0.360 0.000 0.967 93 R CB -0.358 29.705 30.300 -0.395 0.000 0.862 93 R HN 0.327 nan 8.270 nan 0.000 0.436 94 Y N -1.572 118.800 120.300 0.120 0.000 2.562 94 Y HA 0.599 5.149 4.550 0.000 0.000 0.345 94 Y C -0.326 175.590 175.900 0.027 0.000 1.045 94 Y CA -1.290 56.881 58.100 0.118 0.000 1.028 94 Y CB 1.850 40.465 38.460 0.258 0.000 1.297 94 Y HN -0.047 nan 8.280 nan 0.000 0.463 95 A N 2.829 125.728 122.820 0.132 0.000 2.337 95 A HA 0.908 5.228 4.320 0.000 0.000 0.331 95 A C -1.095 176.301 177.584 -0.313 0.000 1.137 95 A CA -0.773 51.193 52.037 -0.119 0.000 0.807 95 A CB 1.643 20.619 19.000 -0.040 0.000 1.250 95 A HN 0.807 nan 8.150 nan 0.000 0.468 96 M N 1.612 120.777 119.600 -0.724 0.000 2.322 96 M HA 0.698 5.178 4.480 0.000 0.000 0.286 96 M C -2.317 173.468 176.300 -0.859 0.000 1.111 96 M CA -0.289 54.647 55.300 -0.607 0.000 0.941 96 M CB 1.335 33.665 32.600 -0.450 0.000 1.671 96 M HN 0.651 nan 8.290 nan 0.000 0.470 97 F N 2.375 122.349 119.950 0.039 0.000 2.599 97 F HA 0.671 5.198 4.527 0.000 0.000 0.311 97 F C -0.680 175.167 175.800 0.077 0.000 1.076 97 F CA -0.797 57.243 58.000 0.067 0.000 0.937 97 F CB 2.070 41.117 39.000 0.079 0.000 1.282 97 F HN 0.439 nan 8.300 nan 0.000 0.460 98 K N 1.526 122.076 120.400 0.251 0.000 2.513 98 K HA 0.798 5.118 4.320 0.000 0.000 0.251 98 K C -2.312 174.329 176.600 0.068 0.000 0.939 98 K CA -0.591 55.783 56.287 0.144 0.000 0.793 98 K CB 2.339 34.907 32.500 0.114 0.000 1.241 98 K HN 0.542 nan 8.250 nan 0.000 0.431 99 V N 3.846 123.740 119.914 -0.033 0.000 2.524 99 V HA 0.493 4.613 4.120 0.000 0.000 0.297 99 V C 0.710 176.532 176.094 -0.453 0.000 1.035 99 V CA 0.123 62.281 62.300 -0.237 0.000 0.867 99 V CB 0.819 32.490 31.823 -0.254 0.000 1.004 99 V HN 1.163 nan 8.190 nan 0.000 0.426 100 G N 7.570 116.069 108.800 -0.501 0.000 2.622 100 G HA2 -0.222 3.739 3.960 0.000 0.000 0.307 100 G HA3 -0.222 3.739 3.960 0.000 0.000 0.307 100 G C -1.595 173.256 174.900 -0.080 0.000 1.226 100 G CA 0.576 45.468 45.100 -0.348 0.000 0.997 100 G HN 0.623 nan 8.290 nan 0.000 0.551 101 P HA 0.363 nan 4.420 nan 0.000 0.257 101 P C -0.014 177.409 177.300 0.204 0.000 1.281 101 P CA 0.214 63.390 63.100 0.126 0.000 0.826 101 P CB 0.329 32.148 31.700 0.199 0.000 1.237 102 V N 1.420 121.424 119.914 0.150 0.000 2.370 102 V HA 0.308 4.428 4.120 0.000 0.000 0.283 102 V C -0.046 176.155 176.094 0.178 0.000 1.023 102 V CA -0.801 61.630 62.300 0.218 0.000 0.857 102 V CB 1.744 33.659 31.823 0.153 0.000 0.985 102 V HN -0.094 nan 8.190 nan 0.000 0.443 103 L N 4.394 125.747 121.223 0.218 0.000 2.329 103 L HA 0.731 5.071 4.340 0.000 0.000 0.279 103 L C 0.051 177.055 176.870 0.224 0.000 1.014 103 L CA 0.442 55.395 54.840 0.189 0.000 0.814 103 L CB 2.051 44.188 42.059 0.130 0.000 1.257 103 L HN 0.677 nan 8.230 nan 0.000 0.424 104 S N 3.899 119.743 115.700 0.242 0.000 2.552 104 S HA 0.856 5.326 4.470 0.000 0.000 0.314 104 S C -1.279 173.429 174.600 0.181 0.000 1.099 104 S CA -0.493 57.877 58.200 0.282 0.000 1.070 104 S CB 0.930 64.405 63.200 0.458 0.000 0.998 104 S HN 0.419 nan 8.310 nan 0.000 0.474 105 V N 4.164 124.134 119.914 0.093 0.000 2.709 105 V HA 0.620 4.740 4.120 0.000 0.000 0.308 105 V C 0.230 176.343 176.094 0.031 0.000 1.062 105 V CA -0.968 61.342 62.300 0.016 0.000 0.901 105 V CB 1.830 33.622 31.823 -0.051 0.000 1.003 105 V HN 0.956 nan 8.190 nan 0.000 0.425 106 S N 1.987 117.724 115.700 0.061 0.000 2.632 106 S HA 0.482 4.952 4.470 0.000 0.000 0.271 106 S C 0.411 175.102 174.600 0.152 0.000 1.260 106 S CA 0.029 58.251 58.200 0.036 0.000 1.010 106 S CB 0.649 63.910 63.200 0.100 0.000 0.965 106 S HN 1.110 nan 8.310 nan 0.000 0.534 107 H N -0.570 118.619 119.070 0.199 0.000 3.540 107 H HA 0.403 4.959 4.556 -0.000 0.000 0.259 107 H C 0.907 176.424 175.328 0.314 0.000 1.197 107 H CA -0.516 55.667 56.048 0.225 0.000 1.136 107 H CB -0.494 29.295 29.762 0.045 0.000 1.605 107 H HN 1.110 nan 8.280 nan 0.000 0.657 108 G N 2.239 111.246 108.800 0.345 0.000 2.601 108 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 108 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 108 G C -0.450 174.629 174.900 0.298 0.000 1.294 108 G CA 0.109 45.360 45.100 0.251 0.000 0.912 108 G HN 0.304 nan 8.290 nan 0.000 0.574 109 M N 0.947 120.657 119.600 0.182 0.000 2.311 109 M HA 0.598 5.078 4.480 0.000 0.000 0.325 109 M C 0.406 176.776 176.300 0.115 0.000 1.061 109 M CA 0.448 55.837 55.300 0.148 0.000 0.957 109 M CB 1.691 34.340 32.600 0.082 0.000 1.646 109 M HN 2.506 nan 8.290 nan 0.000 0.434 110 G N 0.926 109.781 108.800 0.092 0.000 2.576 110 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 110 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 110 G C -0.070 174.854 174.900 0.039 0.000 1.242 110 G CA -0.883 44.260 45.100 0.072 0.000 0.819 110 G HN 0.522 nan 8.290 nan 0.000 0.655 111 V N 1.933 121.878 119.914 0.050 0.000 2.250 111 V HA -0.162 3.958 4.120 0.000 0.000 0.250 111 V C 0.622 176.748 176.094 0.054 0.000 1.060 111 V CA 3.082 65.408 62.300 0.042 0.000 1.030 111 V CB -1.015 30.891 31.823 0.138 0.000 0.643 111 V HN 0.684 nan 8.190 nan 0.000 0.445 112 P HA -0.120 nan 4.420 nan 0.000 0.217 112 P C 2.086 179.430 177.300 0.073 0.000 1.150 112 P CA 1.916 65.066 63.100 0.084 0.000 0.832 112 P CB -0.107 31.641 31.700 0.079 0.000 0.787 113 S N -1.043 114.708 115.700 0.086 0.000 2.368 113 S HA -0.126 4.344 4.470 0.000 0.000 0.224 113 S C 1.855 176.554 174.600 0.165 0.000 1.029 113 S CA 0.833 59.123 58.200 0.150 0.000 0.988 113 S CB -0.932 62.372 63.200 0.174 0.000 0.838 113 S HN 0.003 nan 8.310 nan 0.000 0.462 114 I N 0.916 121.507 120.570 0.034 0.000 2.439 114 I HA -0.034 4.136 4.170 0.000 0.000 0.251 114 I C 2.349 178.424 176.117 -0.070 0.000 1.139 114 I CA 1.054 62.301 61.300 -0.088 0.000 1.438 114 I CB -0.452 37.323 38.000 -0.376 0.000 1.085 114 I HN 0.392 nan 8.210 nan 0.000 0.427 115 A N 1.215 124.014 122.820 -0.035 0.000 1.908 115 A HA -0.211 4.109 4.320 0.000 0.000 0.218 115 A C 2.197 179.819 177.584 0.064 0.000 1.181 115 A CA 1.792 53.822 52.037 -0.012 0.000 0.627 115 A CB -0.889 18.147 19.000 0.059 0.000 0.818 115 A HN 0.510 nan 8.150 nan 0.000 0.445 116 I N -0.957 119.646 120.570 0.054 0.000 2.179 116 I HA -0.292 3.878 4.170 0.000 0.000 0.242 116 I C 2.766 178.821 176.117 -0.103 0.000 1.088 116 I CA 1.648 62.950 61.300 0.003 0.000 1.357 116 I CB -0.300 37.639 38.000 -0.101 0.000 1.051 116 I HN 0.390 nan 8.210 nan 0.000 0.409 117 M N 0.772 120.240 119.600 -0.220 0.000 2.108 117 M HA -0.225 4.255 4.480 0.000 0.000 0.261 117 M C 2.360 178.572 176.300 -0.147 0.000 1.066 117 M CA 2.057 57.109 55.300 -0.412 0.000 1.107 117 M CB -0.531 31.736 32.600 -0.556 0.000 1.356 117 M HN 0.227 nan 8.290 nan 0.000 0.406 118 L N -1.083 120.076 121.223 -0.107 0.000 2.046 118 L HA -0.260 4.080 4.340 0.000 0.000 0.208 118 L C 2.325 179.119 176.870 -0.128 0.000 1.077 118 L CA 1.422 56.192 54.840 -0.116 0.000 0.747 118 L CB -0.982 40.963 42.059 -0.191 0.000 0.896 118 L HN 0.378 nan 8.230 nan 0.000 0.432 119 H N -0.231 118.788 119.070 -0.086 0.000 2.319 119 H HA -0.177 4.379 4.556 0.000 0.000 0.299 119 H C 2.233 177.521 175.328 -0.067 0.000 1.092 119 H CA 1.857 57.861 56.048 -0.073 0.000 1.302 119 H CB 0.133 29.857 29.762 -0.063 0.000 1.373 119 H HN 0.338 nan 8.280 nan 0.000 0.497 120 E N -0.191 120.015 120.200 0.010 0.000 2.208 120 E HA -0.110 4.240 4.350 0.000 0.000 0.193 120 E C 1.897 178.584 176.600 0.146 0.000 0.988 120 E CA 0.584 56.948 56.400 -0.060 0.000 0.828 120 E CB 0.079 29.490 29.700 -0.482 0.000 0.763 120 E HN 0.273 nan 8.360 nan 0.000 0.478 121 L N 0.812 122.143 121.223 0.180 0.000 2.095 121 L HA -0.045 4.295 4.340 0.000 0.000 0.204 121 L C 1.979 178.902 176.870 0.088 0.000 1.080 121 L CA 1.335 56.318 54.840 0.238 0.000 0.759 121 L CB -0.080 42.083 42.059 0.173 0.000 0.914 121 L HN 0.033 nan 8.230 nan 0.000 0.439 122 I N -0.441 120.144 120.570 0.025 0.000 2.286 122 I HA -0.280 3.890 4.170 0.000 0.000 0.248 122 I C 2.353 178.474 176.117 0.007 0.000 1.115 122 I CA 1.211 62.504 61.300 -0.011 0.000 1.392 122 I CB -0.385 37.572 38.000 -0.072 0.000 1.065 122 I HN 0.247 nan 8.210 nan 0.000 0.418 123 K N 0.662 121.067 120.400 0.008 0.000 2.057 123 K HA -0.177 4.143 4.320 0.000 0.000 0.207 123 K C 2.190 178.800 176.600 0.016 0.000 1.049 123 K CA 1.270 57.531 56.287 -0.043 0.000 0.931 123 K CB -0.329 32.169 32.500 -0.003 0.000 0.714 123 K HN 0.313 nan 8.250 nan 0.000 0.440 124 L N 1.448 122.760 121.223 0.147 0.000 2.012 124 L HA -0.227 4.114 4.340 0.000 0.000 0.210 124 L C 2.136 179.093 176.870 0.145 0.000 1.073 124 L CA 1.403 56.379 54.840 0.226 0.000 0.748 124 L CB -0.214 41.953 42.059 0.179 0.000 0.891 124 L HN 0.155 nan 8.230 nan 0.000 0.431 125 L N -1.284 119.977 121.223 0.064 0.000 2.083 125 L HA -0.257 4.083 4.340 0.000 0.000 0.209 125 L C 2.535 179.450 176.870 0.074 0.000 1.083 125 L CA 1.562 56.439 54.840 0.062 0.000 0.752 125 L CB -0.798 41.283 42.059 0.037 0.000 0.899 125 L HN 0.404 nan 8.230 nan 0.000 0.433 126 Y N -0.114 120.137 120.300 -0.081 0.000 2.163 126 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 126 Y C 2.838 178.644 175.900 -0.157 0.000 1.136 126 Y CA 1.600 59.630 58.100 -0.118 0.000 1.147 126 Y CB -0.260 38.072 38.460 -0.213 0.000 0.987 126 Y HN 0.147 nan 8.280 nan 0.000 0.509 127 H N -0.055 118.869 119.070 -0.243 0.000 2.387 127 H HA -0.062 4.494 4.556 0.000 0.000 0.299 127 H C 2.239 177.282 175.328 -0.475 0.000 1.099 127 H CA 1.262 57.023 56.048 -0.479 0.000 1.315 127 H CB -0.638 28.761 29.762 -0.605 0.000 1.380 127 H HN 0.528 nan 8.280 nan 0.000 0.513 128 A N -0.243 122.564 122.820 -0.022 0.000 2.167 128 A HA -0.058 4.262 4.320 0.000 0.000 0.214 128 A C 0.077 177.644 177.584 -0.028 0.000 1.151 128 A CA 0.554 52.642 52.037 0.085 0.000 0.735 128 A CB -0.665 18.536 19.000 0.335 0.000 0.802 128 A HN 0.725 nan 8.150 nan 0.000 0.467 129 H N -2.601 116.460 119.070 -0.015 0.000 2.839 129 H HA -0.166 4.390 4.556 0.000 0.000 0.298 129 H C 0.093 175.424 175.328 0.005 0.000 1.224 129 H CA -0.160 55.861 56.048 -0.046 0.000 1.144 129 H CB -2.564 27.175 29.762 -0.038 0.000 1.372 129 H HN 0.545 nan 8.280 nan 0.000 0.408 130 C N 1.340 120.708 119.300 0.113 0.000 2.700 130 C HA 0.439 4.899 4.460 0.000 0.000 0.397 130 C C 1.083 176.097 174.990 0.041 0.000 1.301 130 C CA 0.465 59.528 59.018 0.074 0.000 2.219 130 C CB 0.728 28.505 27.740 0.062 0.000 2.699 130 C HN 0.672 nan 8.230 nan 0.000 0.669 131 S N -0.170 115.528 115.700 -0.003 0.000 2.556 131 S HA 0.671 5.141 4.470 0.000 0.000 0.271 131 S C -0.080 174.465 174.600 -0.091 0.000 1.135 131 S CA 0.154 58.327 58.200 -0.045 0.000 0.858 131 S CB 1.288 64.450 63.200 -0.063 0.000 1.114 131 S HN 2.358 nan 8.310 nan 0.000 0.468 132 G N 0.495 109.230 108.800 -0.109 0.000 2.323 132 G HA2 -0.173 3.787 3.960 0.000 0.000 0.292 132 G HA3 -0.173 3.787 3.960 0.000 0.000 0.292 132 G C -0.051 174.773 174.900 -0.127 0.000 1.040 132 G CA 0.153 45.181 45.100 -0.120 0.000 0.942 132 G HN 1.213 nan 8.290 nan 0.000 0.506 133 V N 0.126 119.986 119.914 -0.090 0.000 2.686 133 V HA 0.645 4.765 4.120 0.000 0.000 0.295 133 V C 0.847 176.925 176.094 -0.027 0.000 1.057 133 V CA 0.253 62.499 62.300 -0.091 0.000 1.012 133 V CB 1.748 33.545 31.823 -0.042 0.000 1.006 133 V HN 0.387 nan 8.190 nan 0.000 0.477 134 T N 5.375 119.942 114.554 0.021 0.000 2.824 134 T HA 0.627 4.977 4.350 0.000 0.000 0.282 134 T C -0.775 174.037 174.700 0.186 0.000 0.993 134 T CA -0.364 61.830 62.100 0.157 0.000 0.967 134 T CB 1.307 70.396 68.868 0.368 0.000 0.960 134 T HN 0.245 nan 8.240 nan 0.000 0.441 135 L N 3.838 125.149 121.223 0.147 0.000 2.296 135 L HA 0.629 4.969 4.340 0.000 0.000 0.286 135 L C -0.656 176.392 176.870 0.297 0.000 1.023 135 L CA -0.303 54.656 54.840 0.199 0.000 0.812 135 L CB 1.161 43.287 42.059 0.113 0.000 1.223 135 L HN 0.609 nan 8.230 nan 0.000 0.421 136 I N 3.413 124.130 120.570 0.245 0.000 2.478 136 I HA 0.433 4.603 4.170 0.000 0.000 0.287 136 I C -0.238 175.829 176.117 -0.083 0.000 1.042 136 I CA -0.796 60.561 61.300 0.095 0.000 1.067 136 I CB 1.957 39.950 38.000 -0.012 0.000 1.233 136 I HN 0.535 nan 8.210 nan 0.000 0.431 137 R N 7.620 127.890 120.500 -0.384 0.000 2.298 137 R HA 0.568 4.908 4.340 0.000 0.000 0.310 137 R C -0.806 175.315 176.300 -0.299 0.000 1.068 137 R CA -0.338 55.476 56.100 -0.476 0.000 0.957 137 R CB 0.762 30.529 30.300 -0.888 0.000 1.003 137 R HN 0.732 nan 8.270 nan 0.000 0.454 138 I N 1.853 122.273 120.570 -0.250 0.000 2.389 138 I HA 0.752 4.922 4.170 0.000 0.000 0.288 138 I C -0.219 175.788 176.117 -0.184 0.000 0.999 138 I CA -0.609 60.552 61.300 -0.232 0.000 1.129 138 I CB 1.981 39.797 38.000 -0.306 0.000 1.288 138 I HN 0.726 nan 8.210 nan 0.000 0.444 139 G N 3.821 112.533 108.800 -0.147 0.000 2.870 139 G HA2 0.745 4.705 3.960 0.000 0.000 0.299 139 G HA3 0.745 4.705 3.960 0.000 0.000 0.299 139 G C -0.961 173.888 174.900 -0.085 0.000 1.324 139 G CA -0.318 44.723 45.100 -0.099 0.000 0.808 139 G HN 0.754 nan 8.290 nan 0.000 0.535 140 T N -2.364 112.163 114.554 -0.046 0.000 2.930 140 T HA 0.833 5.183 4.350 0.000 0.000 0.290 140 T C -0.084 174.610 174.700 -0.010 0.000 1.052 140 T CA 0.179 62.260 62.100 -0.031 0.000 1.017 140 T CB 1.668 70.534 68.868 -0.004 0.000 1.137 140 T HN 1.880 nan 8.240 nan 0.000 0.511 141 S N -0.510 115.182 115.700 -0.014 0.000 2.636 141 S HA 0.771 5.241 4.470 0.000 0.000 0.268 141 S C -0.272 174.314 174.600 -0.024 0.000 1.159 141 S CA -0.783 57.408 58.200 -0.014 0.000 0.815 141 S CB 0.964 64.138 63.200 -0.043 0.000 1.130 141 S HN 1.380 nan 8.310 nan 0.000 0.471 142 G N -0.454 108.317 108.800 -0.048 0.000 2.348 142 G HA2 0.606 4.566 3.960 0.000 0.000 0.312 142 G HA3 0.606 4.566 3.960 0.000 0.000 0.312 142 G C 0.201 175.065 174.900 -0.061 0.000 1.126 142 G CA -0.362 44.700 45.100 -0.063 0.000 0.865 142 G HN 1.012 nan 8.290 nan 0.000 0.474 143 G N 0.041 108.809 108.800 -0.054 0.000 2.451 143 G HA2 0.553 4.513 3.960 0.000 0.000 0.303 143 G HA3 0.553 4.513 3.960 0.000 0.000 0.303 143 G C -0.367 174.515 174.900 -0.030 0.000 1.166 143 G CA -0.711 44.362 45.100 -0.045 0.000 0.884 143 G HN 0.675 nan 8.290 nan 0.000 0.514 144 I N 0.992 121.563 120.570 0.002 0.000 2.411 144 I HA 0.413 4.583 4.170 0.000 0.000 0.284 144 I C 0.957 177.122 176.117 0.081 0.000 1.012 144 I CA -0.353 60.965 61.300 0.030 0.000 1.119 144 I CB 1.646 39.686 38.000 0.066 0.000 1.261 144 I HN 0.864 nan 8.210 nan 0.000 0.448 145 G N 5.600 114.371 108.800 -0.048 0.000 2.198 145 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 145 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 145 G C -0.347 174.551 174.900 -0.003 0.000 1.025 145 G CA 0.014 45.045 45.100 -0.114 0.000 0.769 145 G HN 0.507 nan 8.290 nan 0.000 0.507 146 L N -0.234 120.988 121.223 -0.001 0.000 2.370 146 L HA 0.505 4.845 4.340 0.000 0.000 0.266 146 L C 0.738 177.590 176.870 -0.029 0.000 1.002 146 L CA -1.287 53.551 54.840 -0.004 0.000 0.818 146 L CB 1.717 43.773 42.059 -0.007 0.000 1.325 146 L HN 0.475 nan 8.230 nan 0.000 0.418 147 E N 1.983 122.165 120.200 -0.030 0.000 2.413 147 E HA 0.199 4.549 4.350 0.000 0.000 0.263 147 E C -2.490 174.062 176.600 -0.080 0.000 1.015 147 E CA -1.695 54.684 56.400 -0.035 0.000 0.916 147 E CB 0.081 29.769 29.700 -0.019 0.000 0.947 147 E HN 0.180 nan 8.360 nan 0.000 0.440 148 P HA 0.022 nan 4.420 nan 0.000 0.266 148 P C 0.678 177.704 177.300 -0.457 0.000 1.195 148 P CA 1.197 64.207 63.100 -0.150 0.000 0.768 148 P CB 0.666 32.393 31.700 0.045 0.000 0.838 149 G N 1.248 109.498 108.800 -0.915 0.000 2.195 149 G HA2 -0.238 3.722 3.960 0.000 0.000 0.246 149 G HA3 -0.238 3.722 3.960 0.000 0.000 0.246 149 G C 0.382 174.957 174.900 -0.543 0.000 0.984 149 G CA -0.022 44.306 45.100 -1.286 0.000 0.633 149 G HN 0.585 nan 8.290 nan 0.000 0.525 150 S N -0.125 115.388 115.700 -0.313 0.000 2.562 150 S HA 0.471 4.941 4.470 0.000 0.000 0.281 150 S C 0.598 175.104 174.600 -0.157 0.000 1.333 150 S CA -0.096 58.016 58.200 -0.147 0.000 1.052 150 S CB 1.922 65.072 63.200 -0.083 0.000 0.884 150 S HN 0.656 nan 8.310 nan 0.000 0.506 151 V N 4.057 123.930 119.914 -0.069 0.000 2.481 151 V HA 0.365 4.485 4.120 0.000 0.000 0.286 151 V C -0.076 176.002 176.094 -0.027 0.000 1.042 151 V CA -0.554 61.703 62.300 -0.072 0.000 0.928 151 V CB 1.598 33.412 31.823 -0.015 0.000 0.986 151 V HN 0.640 nan 8.190 nan 0.000 0.462 152 V N 6.221 126.102 119.914 -0.055 0.000 2.417 152 V HA 0.480 4.600 4.120 0.000 0.000 0.291 152 V C -0.125 175.940 176.094 -0.049 0.000 1.024 152 V CA -0.463 61.808 62.300 -0.048 0.000 0.861 152 V CB 1.743 33.529 31.823 -0.062 0.000 0.985 152 V HN 0.655 nan 8.190 nan 0.000 0.436 153 I N 3.625 124.172 120.570 -0.038 0.000 2.312 153 I HA 0.239 4.409 4.170 0.000 0.000 0.290 153 I C 0.563 176.651 176.117 -0.047 0.000 1.008 153 I CA -0.094 61.180 61.300 -0.044 0.000 1.226 153 I CB 1.407 39.388 38.000 -0.033 0.000 1.371 153 I HN 0.540 nan 8.210 nan 0.000 0.468 154 T N 6.417 120.940 114.554 -0.051 0.000 2.817 154 T HA 0.076 4.426 4.350 0.000 0.000 0.295 154 T C 1.206 175.887 174.700 -0.031 0.000 0.958 154 T CA -0.044 62.030 62.100 -0.044 0.000 1.157 154 T CB 0.924 69.768 68.868 -0.040 0.000 0.898 154 T HN 0.571 nan 8.240 nan 0.000 0.536 155 R N 2.443 122.923 120.500 -0.034 0.000 2.066 155 R HA 0.119 4.459 4.340 0.000 0.000 0.224 155 R C 0.648 176.938 176.300 -0.016 0.000 1.122 155 R CA 0.847 56.931 56.100 -0.026 0.000 0.974 155 R CB 0.319 30.599 30.300 -0.034 0.000 0.871 155 R HN 0.623 nan 8.270 nan 0.000 0.435 156 Q N -0.351 119.438 119.800 -0.019 0.000 2.271 156 Q HA 0.443 4.783 4.340 0.000 0.000 0.268 156 Q C -1.850 174.149 176.000 -0.002 0.000 1.021 156 Q CA -0.589 55.211 55.803 -0.006 0.000 0.802 156 Q CB 2.350 31.082 28.738 -0.010 0.000 1.282 156 Q HN 0.334 nan 8.270 nan 0.000 0.431 157 A N 2.427 125.257 122.820 0.015 0.000 2.340 157 A HA 0.703 5.023 4.320 0.000 0.000 0.268 157 A C -0.853 176.758 177.584 0.045 0.000 1.100 157 A CA -0.265 51.786 52.037 0.025 0.000 0.803 157 A CB 1.034 20.053 19.000 0.032 0.000 1.043 157 A HN 0.482 nan 8.150 nan 0.000 0.488 158 V N 2.572 122.521 119.914 0.059 0.000 2.888 158 V HA 0.334 4.454 4.120 0.000 0.000 0.309 158 V C -0.860 175.310 176.094 0.126 0.000 1.114 158 V CA -0.636 61.719 62.300 0.091 0.000 0.940 158 V CB 2.265 34.134 31.823 0.076 0.000 1.021 158 V HN 1.163 nan 8.190 nan 0.000 0.426 159 D N 5.207 125.692 120.400 0.141 0.000 2.433 159 D HA 0.322 4.962 4.640 0.000 0.000 0.255 159 D C -2.121 174.284 176.300 0.174 0.000 1.226 159 D CA -1.993 52.089 54.000 0.137 0.000 1.015 159 D CB 0.505 41.363 40.800 0.096 0.000 1.091 159 D HN 0.242 nan 8.370 nan 0.000 0.527 160 P HA 0.063 nan 4.420 nan 0.000 0.234 160 P C 0.357 177.671 177.300 0.024 0.000 1.167 160 P CA 0.596 63.806 63.100 0.183 0.000 0.763 160 P CB 0.044 31.814 31.700 0.117 0.000 0.835 161 C N -2.983 116.246 119.300 -0.117 0.000 3.038 161 C HA 0.356 4.816 4.460 0.000 0.000 0.279 161 C C 0.876 175.583 174.990 -0.472 0.000 1.276 161 C CA -0.093 58.652 59.018 -0.456 0.000 1.697 161 C CB -1.684 25.920 27.740 -0.228 0.000 2.032 161 C HN 0.303 nan 8.230 nan 0.000 0.636 162 F N -0.329 119.642 119.950 0.034 0.000 2.536 162 F HA -0.161 4.366 4.527 0.000 0.000 0.299 162 F C 0.412 176.215 175.800 0.006 0.000 0.654 162 F CA -0.001 58.002 58.000 0.006 0.000 1.632 162 F CB -1.842 37.150 39.000 -0.013 0.000 2.021 162 F HN 0.248 nan 8.300 nan 0.000 0.311 163 K N 3.089 123.584 120.400 0.158 0.000 2.183 163 K HA 0.293 4.613 4.320 0.000 0.000 0.274 163 K C -2.252 174.401 176.600 0.088 0.000 1.009 163 K CA -1.688 54.656 56.287 0.095 0.000 0.888 163 K CB 0.917 33.446 32.500 0.049 0.000 1.078 163 K HN -0.228 nan 8.250 nan 0.000 0.459 164 P HA 0.059 nan 4.420 nan 0.000 0.226 164 P C -1.261 176.081 177.300 0.070 0.000 1.783 164 P CA 0.136 63.275 63.100 0.065 0.000 0.980 164 P CB -0.017 31.710 31.700 0.044 0.000 1.967 165 E N 0.664 120.917 120.200 0.087 0.000 2.340 165 E HA 0.472 4.822 4.350 0.000 0.000 0.273 165 E C -1.449 175.248 176.600 0.162 0.000 0.891 165 E CA -0.860 55.597 56.400 0.095 0.000 0.757 165 E CB 2.091 31.820 29.700 0.048 0.000 1.231 165 E HN 0.119 nan 8.360 nan 0.000 0.439 166 F N 1.877 121.832 119.950 0.008 0.000 2.402 166 F HA 0.311 4.838 4.527 0.000 0.000 0.355 166 F C -0.208 175.595 175.800 0.006 0.000 1.123 166 F CA -0.527 57.478 58.000 0.008 0.000 1.021 166 F CB 1.017 40.020 39.000 0.004 0.000 1.160 166 F HN 0.399 nan 8.300 nan 0.000 0.451 167 E N 5.471 125.293 120.200 -0.631 0.000 2.216 167 E HA 0.259 4.609 4.350 0.000 0.000 0.279 167 E C -1.233 174.881 176.600 -0.811 0.000 0.997 167 E CA -0.490 55.592 56.400 -0.530 0.000 0.817 167 E CB 1.242 30.772 29.700 -0.284 0.000 1.096 167 E HN 0.761 nan 8.360 nan 0.000 0.393 168 Q N 4.127 123.647 119.800 -0.466 0.000 2.345 168 Q HA 0.362 4.702 4.340 0.000 0.000 0.275 168 Q C -1.411 174.504 176.000 -0.141 0.000 1.063 168 Q CA -0.757 54.859 55.803 -0.311 0.000 0.819 168 Q CB 1.454 30.085 28.738 -0.179 0.000 1.356 168 Q HN 0.609 nan 8.270 nan 0.000 0.418 169 I N 3.246 123.761 120.570 -0.091 0.000 2.304 169 I HA 0.310 4.480 4.170 0.000 0.000 0.291 169 I C -0.695 175.405 176.117 -0.029 0.000 1.018 169 I CA -0.706 60.561 61.300 -0.055 0.000 1.260 169 I CB 1.438 39.411 38.000 -0.046 0.000 1.390 169 I HN 0.270 nan 8.210 nan 0.000 0.475 170 V N 7.621 127.521 119.914 -0.023 0.000 2.407 170 V HA 0.275 4.395 4.120 0.000 0.000 0.291 170 V C 0.575 176.661 176.094 -0.013 0.000 1.018 170 V CA -0.722 61.571 62.300 -0.011 0.000 0.842 170 V CB 1.430 33.252 31.823 -0.002 0.000 0.996 170 V HN 0.703 nan 8.190 nan 0.000 0.426 171 L N 4.817 126.031 121.223 -0.014 0.000 3.737 171 L HA -0.290 4.050 4.340 0.000 0.000 0.418 171 L C 1.407 178.268 176.870 -0.015 0.000 1.216 171 L CA 0.757 55.588 54.840 -0.015 0.000 0.915 171 L CB -1.767 40.285 42.059 -0.012 0.000 1.834 171 L HN 1.155 nan 8.230 nan 0.000 0.943 172 G N -1.730 107.060 108.800 -0.017 0.000 2.199 172 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 172 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 172 G C 0.140 175.028 174.900 -0.021 0.000 0.982 172 G CA 0.598 45.687 45.100 -0.018 0.000 0.632 172 G HN 0.364 nan 8.290 nan 0.000 0.529 173 K N 0.592 120.979 120.400 -0.021 0.000 2.164 173 K HA 0.688 5.008 4.320 0.000 0.000 0.258 173 K C 0.529 177.110 176.600 -0.032 0.000 0.951 173 K CA -0.669 55.604 56.287 -0.024 0.000 0.844 173 K CB 0.990 33.479 32.500 -0.018 0.000 1.099 173 K HN 0.273 nan 8.250 nan 0.000 0.435 174 R N 1.838 122.315 120.500 -0.039 0.000 2.442 174 R HA 0.139 4.479 4.340 0.000 0.000 0.291 174 R C -0.339 175.931 176.300 -0.049 0.000 1.069 174 R CA 0.223 56.291 56.100 -0.054 0.000 1.022 174 R CB 0.508 30.774 30.300 -0.056 0.000 0.976 174 R HN 0.564 nan 8.270 nan 0.000 0.443 175 E N 1.735 121.897 120.200 -0.064 0.000 2.293 175 E HA 0.342 4.692 4.350 0.000 0.000 0.270 175 E C -1.141 175.418 176.600 -0.068 0.000 0.879 175 E CA -0.923 55.449 56.400 -0.047 0.000 0.756 175 E CB 2.471 32.156 29.700 -0.024 0.000 1.208 175 E HN 0.334 nan 8.360 nan 0.000 0.428 176 V N -0.141 119.751 119.914 -0.037 0.000 2.680 176 V HA 0.714 4.834 4.120 0.000 0.000 0.309 176 V C -0.714 175.394 176.094 0.024 0.000 1.052 176 V CA -0.867 61.417 62.300 -0.027 0.000 0.908 176 V CB 1.804 33.612 31.823 -0.025 0.000 1.001 176 V HN 0.620 nan 8.190 nan 0.000 0.431 177 R N 2.510 123.054 120.500 0.074 0.000 2.750 177 R HA 0.483 4.823 4.340 0.000 0.000 0.281 177 R C -0.793 175.561 176.300 0.090 0.000 0.972 177 R CA -0.797 55.355 56.100 0.087 0.000 0.912 177 R CB 1.916 32.287 30.300 0.118 0.000 1.187 177 R HN 0.933 nan 8.270 nan 0.000 0.464 178 N N 0.059 118.791 118.700 0.054 0.000 2.508 178 N HA 0.000 4.740 4.740 0.000 0.000 0.264 178 N C -0.015 175.521 175.510 0.044 0.000 1.216 178 N CA 0.095 53.172 53.050 0.045 0.000 0.943 178 N CB 0.864 39.366 38.487 0.025 0.000 1.113 178 N HN 0.647 nan 8.380 nan 0.000 0.447 179 T N -1.430 113.152 114.554 0.046 0.000 3.355 179 T HA 0.265 4.615 4.350 0.000 0.000 0.276 179 T C -0.548 174.164 174.700 0.021 0.000 1.003 179 T CA -0.805 61.316 62.100 0.034 0.000 0.943 179 T CB -0.385 68.520 68.868 0.060 0.000 1.158 179 T HN 0.314 nan 8.240 nan 0.000 0.513 180 D N 1.624 122.031 120.400 0.012 0.000 2.362 180 D HA 0.459 5.099 4.640 0.000 0.000 0.242 180 D C 0.104 176.405 176.300 0.002 0.000 1.132 180 D CA -0.259 53.745 54.000 0.007 0.000 0.907 180 D CB 1.203 42.005 40.800 0.004 0.000 1.195 180 D HN 0.339 nan 8.370 nan 0.000 0.429 181 L N 0.658 121.884 121.223 0.006 0.000 2.330 181 L HA 0.222 4.562 4.340 0.000 0.000 0.271 181 L C 0.552 177.424 176.870 0.004 0.000 1.013 181 L CA -1.034 53.811 54.840 0.009 0.000 0.816 181 L CB 1.509 43.583 42.059 0.025 0.000 1.287 181 L HN 0.254 nan 8.230 nan 0.000 0.435 182 D N 1.705 122.108 120.400 0.005 0.000 2.502 182 D HA -0.100 4.540 4.640 0.000 0.000 0.249 182 D C 0.765 177.071 176.300 0.009 0.000 1.188 182 D CA 0.365 54.370 54.000 0.008 0.000 0.890 182 D CB 1.114 41.922 40.800 0.014 0.000 1.140 182 D HN 0.476 nan 8.370 nan 0.000 0.505 183 E N 3.053 123.259 120.200 0.009 0.000 2.106 183 E HA -0.204 4.146 4.350 0.000 0.000 0.192 183 E C 1.558 178.167 176.600 0.015 0.000 0.984 183 E CA 0.762 57.166 56.400 0.008 0.000 0.806 183 E CB 0.050 29.754 29.700 0.006 0.000 0.750 183 E HN 0.710 nan 8.360 nan 0.000 0.458 184 Q N 0.290 120.105 119.800 0.025 0.000 2.079 184 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 184 Q C 2.418 178.448 176.000 0.050 0.000 0.974 184 Q CA 0.818 56.644 55.803 0.039 0.000 0.840 184 Q CB -0.095 28.671 28.738 0.046 0.000 0.898 184 Q HN 0.250 nan 8.270 nan 0.000 0.430 185 L N 0.405 121.655 121.223 0.045 0.000 2.046 185 L HA -0.163 4.177 4.340 0.000 0.000 0.208 185 L C 2.513 179.379 176.870 -0.006 0.000 1.077 185 L CA 1.491 56.351 54.840 0.033 0.000 0.747 185 L CB -0.349 41.715 42.059 0.008 0.000 0.896 185 L HN 0.382 nan 8.230 nan 0.000 0.432 186 V N -1.763 118.147 119.914 -0.008 0.000 2.427 186 V HA -0.232 3.888 4.120 0.000 0.000 0.248 186 V C 2.325 178.417 176.094 -0.002 0.000 1.051 186 V CA 1.340 63.629 62.300 -0.019 0.000 1.048 186 V CB -0.394 31.418 31.823 -0.019 0.000 0.666 186 V HN 0.485 nan 8.190 nan 0.000 0.456 187 Q N 0.501 120.309 119.800 0.014 0.000 2.119 187 Q HA -0.190 4.150 4.340 0.000 0.000 0.201 187 Q C 2.234 178.259 176.000 0.041 0.000 0.972 187 Q CA 2.239 58.055 55.803 0.022 0.000 0.847 187 Q CB -0.399 28.352 28.738 0.023 0.000 0.903 187 Q HN 0.904 nan 8.270 nan 0.000 0.433 188 E N 0.090 120.330 120.200 0.066 0.000 2.058 188 E HA -0.181 4.169 4.350 0.000 0.000 0.194 188 E C 1.784 178.456 176.600 0.120 0.000 0.997 188 E CA 0.614 57.085 56.400 0.119 0.000 0.801 188 E CB 0.121 29.941 29.700 0.200 0.000 0.746 188 E HN 0.098 nan 8.360 nan 0.000 0.450 189 L N 0.755 122.010 121.223 0.053 0.000 2.083 189 L HA -0.116 4.224 4.340 0.000 0.000 0.209 189 L C 2.410 179.300 176.870 0.034 0.000 1.083 189 L CA 1.918 56.767 54.840 0.015 0.000 0.752 189 L CB -1.386 40.623 42.059 -0.083 0.000 0.899 189 L HN 0.213 nan 8.230 nan 0.000 0.433 190 A N -0.786 122.047 122.820 0.022 0.000 1.902 190 A HA -0.214 4.106 4.320 0.000 0.000 0.217 190 A C 2.455 180.048 177.584 0.016 0.000 1.181 190 A CA 1.436 53.481 52.037 0.014 0.000 0.623 190 A CB -0.412 18.592 19.000 0.006 0.000 0.818 190 A HN 0.361 nan 8.150 nan 0.000 0.443 191 R N -1.035 119.484 120.500 0.032 0.000 2.096 191 R HA -0.133 4.207 4.340 0.000 0.000 0.235 191 R C 2.251 178.570 176.300 0.032 0.000 1.127 191 R CA 1.478 57.596 56.100 0.029 0.000 0.968 191 R CB -0.745 29.579 30.300 0.041 0.000 0.861 191 R HN 0.617 nan 8.270 nan 0.000 0.440 192 C N -0.485 118.854 119.300 0.066 0.000 2.429 192 C HA -0.093 4.367 4.460 0.000 0.000 0.277 192 C C 2.995 177.999 174.990 0.024 0.000 1.262 192 C CA 1.035 60.098 59.018 0.075 0.000 1.733 192 C CB -0.731 27.102 27.740 0.154 0.000 2.010 192 C HN 0.520 nan 8.230 nan 0.000 0.483 193 S N 0.286 115.989 115.700 0.004 0.000 2.383 193 S HA -0.072 4.398 4.470 0.000 0.000 0.227 193 S C 2.041 176.558 174.600 -0.138 0.000 1.026 193 S CA 1.357 59.509 58.200 -0.080 0.000 0.981 193 S CB -0.288 62.885 63.200 -0.046 0.000 0.818 193 S HN 0.610 nan 8.310 nan 0.000 0.472 194 A N 1.051 123.826 122.820 -0.075 0.000 1.933 194 A HA -0.111 4.209 4.320 0.000 0.000 0.218 194 A C 1.947 179.489 177.584 -0.070 0.000 1.175 194 A CA 1.675 53.668 52.037 -0.072 0.000 0.628 194 A CB -0.641 18.337 19.000 -0.037 0.000 0.814 194 A HN 0.688 nan 8.150 nan 0.000 0.444 195 E N -0.295 119.877 120.200 -0.047 0.000 2.106 195 E HA -0.120 4.230 4.350 0.000 0.000 0.192 195 E C 1.916 178.485 176.600 -0.052 0.000 0.984 195 E CA 1.027 57.407 56.400 -0.035 0.000 0.806 195 E CB -0.240 29.454 29.700 -0.009 0.000 0.750 195 E HN 0.643 nan 8.360 nan 0.000 0.458 196 L N -0.365 120.808 121.223 -0.083 0.000 2.072 196 L HA -0.020 4.320 4.340 0.000 0.000 0.205 196 L C 1.599 178.383 176.870 -0.143 0.000 1.079 196 L CA 0.801 55.578 54.840 -0.105 0.000 0.752 196 L CB -0.523 41.446 42.059 -0.150 0.000 0.906 196 L HN 0.321 nan 8.230 nan 0.000 0.436 197 G N 0.310 108.987 108.800 -0.205 0.000 2.273 197 G HA2 -0.289 3.671 3.960 0.000 0.000 0.280 197 G HA3 -0.289 3.671 3.960 0.000 0.000 0.280 197 G C 0.523 175.307 174.900 -0.192 0.000 1.047 197 G CA 0.706 45.700 45.100 -0.178 0.000 0.869 197 G HN 0.514 nan 8.290 nan 0.000 0.502 198 E N -1.607 118.380 120.200 -0.356 0.000 2.413 198 E HA 0.399 4.749 4.350 0.000 0.000 0.203 198 E C 0.533 177.097 176.600 -0.060 0.000 0.957 198 E CA 0.601 56.883 56.400 -0.195 0.000 0.950 198 E CB 0.462 30.116 29.700 -0.077 0.000 0.957 198 E HN 0.840 nan 8.360 nan 0.000 0.497 199 F N -1.480 118.468 119.950 -0.004 0.000 2.719 199 F HA 0.513 5.040 4.527 0.000 0.000 0.309 199 F C -3.087 172.697 175.800 -0.028 0.000 1.138 199 F CA -2.929 55.060 58.000 -0.018 0.000 0.943 199 F CB 0.180 39.163 39.000 -0.028 0.000 1.304 199 F HN -0.329 nan 8.300 nan 0.000 0.445 200 P HA 0.375 nan 4.420 nan 0.000 0.271 200 P C -0.959 176.441 177.300 0.166 0.000 1.216 200 P CA -0.040 63.123 63.100 0.106 0.000 0.771 200 P CB 1.228 32.963 31.700 0.059 0.000 0.864 201 T N 1.744 116.351 114.554 0.089 0.000 3.011 201 T HA 0.477 4.827 4.350 0.000 0.000 0.303 201 T C -0.402 174.315 174.700 0.029 0.000 0.997 201 T CA -0.536 61.619 62.100 0.092 0.000 1.007 201 T CB 1.082 70.017 68.868 0.113 0.000 1.017 201 T HN 0.287 nan 8.240 nan 0.000 0.443 202 V N 1.085 121.006 119.914 0.012 0.000 2.960 202 V HA 0.954 5.074 4.120 0.000 0.000 0.315 202 V C -0.038 176.043 176.094 -0.022 0.000 1.087 202 V CA -1.055 61.239 62.300 -0.010 0.000 0.982 202 V CB 1.768 33.579 31.823 -0.019 0.000 1.039 202 V HN 0.724 nan 8.190 nan 0.000 0.437 203 V N 1.841 121.737 119.914 -0.031 0.000 2.427 203 V HA 1.032 5.152 4.120 0.000 0.000 0.286 203 V C 0.206 176.263 176.094 -0.061 0.000 1.034 203 V CA 0.931 63.207 62.300 -0.040 0.000 0.893 203 V CB 0.623 32.426 31.823 -0.033 0.000 0.982 203 V HN 1.793 nan 8.190 nan 0.000 0.452 204 G N 4.036 112.793 108.800 -0.072 0.000 2.645 204 G HA2 0.407 4.367 3.960 0.000 0.000 0.292 204 G HA3 0.407 4.367 3.960 0.000 0.000 0.292 204 G C -1.468 173.376 174.900 -0.093 0.000 1.415 204 G CA -1.097 43.942 45.100 -0.101 0.000 0.785 204 G HN 0.738 nan 8.290 nan 0.000 0.483 205 N N -0.213 118.418 118.700 -0.116 0.000 2.483 205 N HA 0.620 5.360 4.740 0.000 0.000 0.269 205 N C -0.470 174.984 175.510 -0.093 0.000 1.209 205 N CA 0.143 53.135 53.050 -0.095 0.000 0.969 205 N CB 1.404 39.828 38.487 -0.105 0.000 1.173 205 N HN 0.373 nan 8.380 nan 0.000 0.475 206 T N 1.003 115.520 114.554 -0.062 0.000 2.809 206 T HA 0.328 4.678 4.350 0.000 0.000 0.284 206 T C -0.010 174.676 174.700 -0.023 0.000 0.992 206 T CA -0.523 61.546 62.100 -0.051 0.000 0.957 206 T CB 0.920 69.761 68.868 -0.045 0.000 0.942 206 T HN 0.305 nan 8.240 nan 0.000 0.439 207 M N 3.362 122.950 119.600 -0.020 0.000 2.188 207 M HA 0.511 4.991 4.480 0.000 0.000 0.357 207 M C -0.566 175.759 176.300 0.042 0.000 1.204 207 M CA -0.493 54.826 55.300 0.032 0.000 1.095 207 M CB 0.302 32.928 32.600 0.043 0.000 1.604 207 M HN 0.769 nan 8.290 nan 0.000 0.464 208 C N 5.431 124.774 119.300 0.070 0.000 2.351 208 C HA 0.897 5.357 4.460 0.000 0.000 0.326 208 C C 0.054 175.101 174.990 0.095 0.000 1.272 208 C CA -0.059 59.000 59.018 0.068 0.000 1.650 208 C CB 0.702 28.481 27.740 0.065 0.000 2.257 208 C HN 0.981 nan 8.230 nan 0.000 0.505 209 T N 3.443 118.049 114.554 0.088 0.000 2.916 209 T HA 0.492 4.842 4.350 0.000 0.000 0.292 209 T C 0.384 175.145 174.700 0.103 0.000 1.064 209 T CA -0.803 61.355 62.100 0.097 0.000 1.011 209 T CB 1.297 70.217 68.868 0.087 0.000 1.152 209 T HN 0.585 nan 8.240 nan 0.000 0.510 210 L N 0.017 121.302 121.223 0.102 0.000 2.567 210 L HA 0.396 4.736 4.340 0.000 0.000 0.225 210 L C 0.330 177.271 176.870 0.118 0.000 1.119 210 L CA 0.297 55.201 54.840 0.106 0.000 0.871 210 L CB -0.038 42.075 42.059 0.091 0.000 1.036 210 L HN 0.769 nan 8.230 nan 0.000 0.459 211 D N -1.895 118.582 120.400 0.127 0.000 2.934 211 D HA 0.118 4.758 4.640 0.000 0.000 0.230 211 D C 0.168 176.575 176.300 0.177 0.000 1.204 211 D CA -0.601 53.500 54.000 0.169 0.000 0.873 211 D CB 1.500 42.396 40.800 0.160 0.000 1.645 211 D HN -0.039 nan 8.370 nan 0.000 0.502 212 F N 2.874 122.845 119.950 0.035 0.000 2.367 212 F HA 0.083 4.610 4.527 0.000 0.000 0.298 212 F C 0.143 175.801 175.800 -0.238 0.000 1.094 212 F CA 1.143 59.070 58.000 -0.121 0.000 1.409 212 F CB 0.148 39.023 39.000 -0.209 0.000 1.064 212 F HN 0.454 nan 8.300 nan 0.000 0.528 213 Y N 0.316 120.751 120.300 0.224 0.000 2.344 213 Y HA 0.095 4.645 4.550 0.000 0.000 0.261 213 Y C 2.429 178.407 175.900 0.130 0.000 1.080 213 Y CA 1.030 59.225 58.100 0.158 0.000 1.151 213 Y CB -0.995 37.583 38.460 0.196 0.000 1.059 213 Y HN -0.206 nan 8.280 nan 0.000 0.490 214 E N -0.038 120.362 120.200 0.333 0.000 2.110 214 E HA -0.141 4.209 4.350 0.000 0.000 0.193 214 E C 2.227 178.929 176.600 0.170 0.000 0.988 214 E CA 0.951 57.527 56.400 0.293 0.000 0.804 214 E CB -0.463 29.382 29.700 0.242 0.000 0.745 214 E HN 0.601 nan 8.360 nan 0.000 0.458 215 G N 0.625 109.505 108.800 0.134 0.000 2.498 215 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 215 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 215 G C 1.167 176.104 174.900 0.061 0.000 1.119 215 G CA 0.389 45.537 45.100 0.080 0.000 0.766 215 G HN 0.213 nan 8.290 nan 0.000 0.552 216 Q N -1.046 118.777 119.800 0.038 0.000 2.135 216 Q HA 0.332 4.672 4.340 0.000 0.000 0.222 216 Q C 1.263 177.299 176.000 0.059 0.000 0.808 216 Q CA 0.127 55.938 55.803 0.015 0.000 1.049 216 Q CB 1.130 29.770 28.738 -0.163 0.000 1.168 216 Q HN 0.370 nan 8.270 nan 0.000 0.483 217 G N 1.950 110.800 108.800 0.082 0.000 2.143 217 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 217 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 217 G C 0.096 175.155 174.900 0.265 0.000 0.991 217 G CA -0.038 45.112 45.100 0.083 0.000 0.689 217 G HN 0.215 nan 8.290 nan 0.000 0.522 218 R N -0.737 119.905 120.500 0.237 0.000 2.694 218 R HA 0.454 4.794 4.340 0.000 0.000 0.268 218 R C 1.421 177.875 176.300 0.256 0.000 1.061 218 R CA -0.078 56.150 56.100 0.213 0.000 1.133 218 R CB 0.329 30.727 30.300 0.164 0.000 1.020 218 R HN 0.257 nan 8.270 nan 0.000 0.475 219 L N 1.520 122.842 121.223 0.165 0.000 2.640 219 L HA 0.060 4.400 4.340 0.000 0.000 0.230 219 L C 0.625 177.524 176.870 0.048 0.000 1.123 219 L CA 0.168 55.037 54.840 0.049 0.000 0.900 219 L CB 0.009 42.096 42.059 0.047 0.000 1.146 219 L HN 0.661 nan 8.230 nan 0.000 0.484 220 D N -0.327 120.162 120.400 0.147 0.000 2.559 220 D HA 0.119 4.759 4.640 0.000 0.000 0.234 220 D C 0.739 177.070 176.300 0.052 0.000 1.226 220 D CA -0.143 53.934 54.000 0.128 0.000 0.830 220 D CB 0.186 41.100 40.800 0.190 0.000 1.028 220 D HN 0.038 nan 8.370 nan 0.000 0.492 221 G N -0.347 108.451 108.800 -0.004 0.000 2.557 221 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 221 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 221 G C 0.930 175.693 174.900 -0.229 0.000 1.237 221 G CA -0.254 44.658 45.100 -0.313 0.000 0.978 221 G HN 0.153 nan 8.290 nan 0.000 0.498 222 A N -1.044 121.629 122.820 -0.245 0.000 2.066 222 A HA 0.352 4.672 4.320 0.000 0.000 0.218 222 A C 0.870 178.398 177.584 -0.094 0.000 1.157 222 A CA 0.643 52.595 52.037 -0.143 0.000 0.670 222 A CB -0.330 18.596 19.000 -0.124 0.000 0.804 222 A HN 0.392 nan 8.150 nan 0.000 0.453 223 L N -1.717 119.456 121.223 -0.082 0.000 2.401 223 L HA 0.597 4.937 4.340 0.000 0.000 0.266 223 L C -1.027 175.789 176.870 -0.090 0.000 0.991 223 L CA -0.783 54.019 54.840 -0.062 0.000 0.818 223 L CB 2.239 44.283 42.059 -0.025 0.000 1.321 223 L HN 0.111 nan 8.230 nan 0.000 0.413 224 C N 1.394 120.606 119.300 -0.146 0.000 3.018 224 C HA 0.362 4.822 4.460 0.000 0.000 0.413 224 C C 0.439 175.244 174.990 -0.308 0.000 1.015 224 C CA -0.372 58.448 59.018 -0.331 0.000 1.233 224 C CB 1.038 28.529 27.740 -0.416 0.000 1.630 224 C HN 0.923 nan 8.230 nan 0.000 0.532 225 S N 3.373 118.912 115.700 -0.268 0.000 2.588 225 S HA 0.446 4.916 4.470 0.000 0.000 0.245 225 S C -0.348 174.246 174.600 -0.010 0.000 1.021 225 S CA -0.332 57.810 58.200 -0.098 0.000 1.006 225 S CB -0.407 62.796 63.200 0.004 0.000 0.830 225 S HN 1.130 nan 8.310 nan 0.000 0.468 226 Y N -0.920 119.381 120.300 0.002 0.000 2.705 226 Y HA 0.869 5.419 4.550 0.000 0.000 0.332 226 Y C -0.117 175.790 175.900 0.011 0.000 1.157 226 Y CA -1.041 57.060 58.100 0.002 0.000 1.091 226 Y CB 0.413 38.869 38.460 -0.007 0.000 1.301 226 Y HN 0.086 nan 8.280 nan 0.000 0.488 227 T N -2.958 111.754 114.554 0.263 0.000 2.948 227 T HA 0.268 4.618 4.350 0.000 0.000 0.285 227 T C 0.665 175.481 174.700 0.195 0.000 1.019 227 T CA -0.215 61.978 62.100 0.155 0.000 1.013 227 T CB 1.836 70.761 68.868 0.095 0.000 1.117 227 T HN 0.869 nan 8.240 nan 0.000 0.533 228 E N 0.897 121.170 120.200 0.121 0.000 2.097 228 E HA -0.231 4.119 4.350 0.000 0.000 0.196 228 E C 1.976 178.632 176.600 0.094 0.000 1.000 228 E CA 1.966 58.430 56.400 0.106 0.000 0.804 228 E CB -0.290 29.449 29.700 0.066 0.000 0.740 228 E HN 0.762 nan 8.360 nan 0.000 0.454 229 K N -0.157 120.290 120.400 0.079 0.000 2.097 229 K HA -0.180 4.140 4.320 0.000 0.000 0.206 229 K C 1.443 178.084 176.600 0.068 0.000 1.049 229 K CA 1.736 58.060 56.287 0.062 0.000 0.933 229 K CB -0.117 32.413 32.500 0.050 0.000 0.717 229 K HN 0.162 nan 8.250 nan 0.000 0.442 230 D N 0.795 121.246 120.400 0.086 0.000 2.117 230 D HA -0.185 4.455 4.640 0.000 0.000 0.198 230 D C 1.795 178.119 176.300 0.040 0.000 0.982 230 D CA 1.044 55.077 54.000 0.055 0.000 0.828 230 D CB -0.092 40.742 40.800 0.056 0.000 0.967 230 D HN 0.346 nan 8.370 nan 0.000 0.464 231 K N 0.700 121.144 120.400 0.074 0.000 2.032 231 K HA -0.186 4.134 4.320 0.000 0.000 0.209 231 K C 1.988 178.648 176.600 0.100 0.000 1.048 231 K CA 1.141 57.480 56.287 0.085 0.000 0.927 231 K CB 0.113 32.703 32.500 0.150 0.000 0.712 231 K HN -0.057 nan 8.250 nan 0.000 0.441 232 Q N 0.910 120.754 119.800 0.074 0.000 2.084 232 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 232 Q C 1.881 177.908 176.000 0.045 0.000 0.978 232 Q CA 1.653 57.482 55.803 0.043 0.000 0.844 232 Q CB -0.444 28.311 28.738 0.029 0.000 0.898 232 Q HN 0.499 nan 8.270 nan 0.000 0.426 233 D N -0.346 120.094 120.400 0.067 0.000 2.117 233 D HA -0.173 4.467 4.640 0.000 0.000 0.198 233 D C 1.780 178.155 176.300 0.125 0.000 0.982 233 D CA 0.830 54.876 54.000 0.077 0.000 0.828 233 D CB -0.152 40.692 40.800 0.074 0.000 0.967 233 D HN 0.229 nan 8.370 nan 0.000 0.464 234 Y N 1.036 121.343 120.300 0.012 0.000 2.163 234 Y HA -0.045 4.505 4.550 0.000 0.000 0.288 234 Y C 2.207 178.154 175.900 0.079 0.000 1.136 234 Y CA 1.339 59.467 58.100 0.047 0.000 1.147 234 Y CB -0.495 37.954 38.460 -0.018 0.000 0.987 234 Y HN -0.034 nan 8.280 nan 0.000 0.509 235 L N -0.157 121.027 121.223 -0.065 0.000 2.046 235 L HA -0.231 4.109 4.340 0.000 0.000 0.208 235 L C 2.520 179.320 176.870 -0.118 0.000 1.077 235 L CA 1.686 56.434 54.840 -0.154 0.000 0.747 235 L CB -0.526 41.502 42.059 -0.051 0.000 0.896 235 L HN 0.200 nan 8.230 nan 0.000 0.432 236 R N -0.093 120.373 120.500 -0.057 0.000 2.090 236 R HA -0.053 4.287 4.340 0.000 0.000 0.228 236 R C 2.444 178.738 176.300 -0.011 0.000 1.110 236 R CA 1.070 57.149 56.100 -0.036 0.000 0.973 236 R CB -0.431 29.846 30.300 -0.038 0.000 0.869 236 R HN 0.307 nan 8.270 nan 0.000 0.440 237 A N 1.748 124.561 122.820 -0.012 0.000 1.908 237 A HA -0.137 4.183 4.320 0.000 0.000 0.218 237 A C 2.434 179.906 177.584 -0.186 0.000 1.181 237 A CA 1.738 53.785 52.037 0.017 0.000 0.627 237 A CB -0.667 18.433 19.000 0.167 0.000 0.818 237 A HN 0.381 nan 8.150 nan 0.000 0.445 238 A N -1.590 120.986 122.820 -0.406 0.000 1.908 238 A HA -0.161 4.159 4.320 0.000 0.000 0.218 238 A C 2.161 179.439 177.584 -0.510 0.000 1.181 238 A CA 1.706 53.217 52.037 -0.876 0.000 0.627 238 A CB -0.863 17.712 19.000 -0.707 0.000 0.818 238 A HN 0.739 nan 8.150 nan 0.000 0.445 239 Y N 0.478 120.567 120.300 -0.351 0.000 2.224 239 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 239 Y C 2.599 178.378 175.900 -0.201 0.000 1.146 239 Y CA 1.333 59.290 58.100 -0.237 0.000 1.182 239 Y CB -0.297 38.065 38.460 -0.163 0.000 0.983 239 Y HN 0.317 nan 8.280 nan 0.000 0.524 240 A N 0.100 122.911 122.820 -0.015 0.000 2.015 240 A HA -0.025 4.295 4.320 0.000 0.000 0.219 240 A C 2.150 179.648 177.584 -0.144 0.000 1.163 240 A CA 1.369 53.383 52.037 -0.037 0.000 0.646 240 A CB -1.174 17.834 19.000 0.014 0.000 0.806 240 A HN 0.531 nan 8.150 nan 0.000 0.448 241 A N -1.798 120.875 122.820 -0.245 0.000 2.238 241 A HA 0.424 4.744 4.320 0.000 0.000 0.208 241 A C 1.641 179.063 177.584 -0.271 0.000 1.177 241 A CA 1.124 53.014 52.037 -0.245 0.000 0.804 241 A CB -0.881 17.904 19.000 -0.358 0.000 0.823 241 A HN 1.817 nan 8.150 nan 0.000 0.482 242 G N -1.021 107.578 108.800 -0.336 0.000 2.159 242 G HA2 -0.190 3.770 3.960 0.000 0.000 0.227 242 G HA3 -0.190 3.770 3.960 0.000 0.000 0.227 242 G C 0.056 174.749 174.900 -0.345 0.000 0.986 242 G CA 0.051 44.950 45.100 -0.334 0.000 0.651 242 G HN 0.422 nan 8.290 nan 0.000 0.523 243 I N 0.644 120.984 120.570 -0.384 0.000 2.441 243 I HA 0.372 4.542 4.170 0.000 0.000 0.287 243 I C 1.490 177.450 176.117 -0.262 0.000 1.049 243 I CA -0.649 60.469 61.300 -0.303 0.000 1.381 243 I CB 1.049 38.842 38.000 -0.345 0.000 1.409 243 I HN -0.050 nan 8.210 nan 0.000 0.523 244 R N 3.854 124.247 120.500 -0.178 0.000 2.394 244 R HA 0.222 4.562 4.340 0.000 0.000 0.220 244 R C -0.284 175.978 176.300 -0.062 0.000 0.887 244 R CA 0.114 56.150 56.100 -0.106 0.000 1.034 244 R CB -0.099 30.136 30.300 -0.108 0.000 1.179 244 R HN 0.800 nan 8.270 nan 0.000 0.561 245 N N -0.044 118.609 118.700 -0.079 0.000 2.934 245 N HA 0.321 5.061 4.740 0.000 0.000 0.253 245 N C -1.043 174.429 175.510 -0.064 0.000 1.466 245 N CA -0.662 52.348 53.050 -0.066 0.000 0.858 245 N CB 1.498 39.947 38.487 -0.064 0.000 1.459 245 N HN -0.151 nan 8.380 nan 0.000 0.532 246 I N -0.018 120.518 120.570 -0.057 0.000 2.512 246 I HA 0.380 4.550 4.170 0.000 0.000 0.287 246 I C -0.734 175.361 176.117 -0.036 0.000 1.069 246 I CA -0.556 60.717 61.300 -0.046 0.000 1.056 246 I CB 1.959 39.923 38.000 -0.060 0.000 1.229 246 I HN 0.795 nan 8.210 nan 0.000 0.429 247 E N 5.208 125.401 120.200 -0.012 0.000 2.296 247 E HA 0.598 4.948 4.350 0.000 0.000 0.224 247 E C -0.696 175.924 176.600 0.035 0.000 0.949 247 E CA -0.772 55.636 56.400 0.013 0.000 0.879 247 E CB 1.338 31.038 29.700 -0.001 0.000 1.922 247 E HN 0.462 nan 8.360 nan 0.000 0.437 248 M N -0.641 118.984 119.600 0.041 0.000 2.414 248 M HA 0.370 4.850 4.480 0.000 0.000 0.393 248 M C -0.301 176.006 176.300 0.011 0.000 1.055 248 M CA 0.184 55.516 55.300 0.053 0.000 0.937 248 M CB 0.854 33.512 32.600 0.097 0.000 1.631 248 M HN 0.459 nan 8.290 nan 0.000 0.567 249 E N 0.227 120.403 120.200 -0.039 0.000 2.568 249 E HA 0.317 4.667 4.350 0.000 0.000 0.220 249 E C 1.772 178.310 176.600 -0.103 0.000 0.869 249 E CA 0.474 56.806 56.400 -0.113 0.000 1.268 249 E CB 0.316 29.868 29.700 -0.247 0.000 1.252 249 E HN 0.338 nan 8.360 nan 0.000 0.606 250 A N 0.727 123.503 122.820 -0.072 0.000 1.948 250 A HA -0.234 4.086 4.320 0.000 0.000 0.220 250 A C 2.165 179.747 177.584 -0.004 0.000 1.177 250 A CA 2.126 54.141 52.037 -0.038 0.000 0.636 250 A CB -0.621 18.360 19.000 -0.032 0.000 0.815 250 A HN 0.181 nan 8.150 nan 0.000 0.449 251 S N -0.488 115.188 115.700 -0.040 0.000 2.343 251 S HA -0.152 4.318 4.470 0.000 0.000 0.219 251 S C 2.033 176.396 174.600 -0.395 0.000 1.033 251 S CA 1.761 59.912 58.200 -0.081 0.000 1.014 251 S CB -0.735 62.520 63.200 0.092 0.000 0.915 251 S HN 0.624 nan 8.310 nan 0.000 0.435 252 V N 0.503 120.005 119.914 -0.687 0.000 2.343 252 V HA -0.130 3.990 4.120 0.000 0.000 0.247 252 V C 1.908 177.745 176.094 -0.428 0.000 1.051 252 V CA 1.770 63.493 62.300 -0.962 0.000 1.036 252 V CB -1.293 30.105 31.823 -0.709 0.000 0.654 252 V HN 0.415 nan 8.190 nan 0.000 0.451 253 F N 2.312 122.047 119.950 -0.358 0.000 2.065 253 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 253 F C 2.456 178.136 175.800 -0.199 0.000 1.112 253 F CA 2.054 59.907 58.000 -0.246 0.000 1.212 253 F CB -0.717 38.164 39.000 -0.198 0.000 0.975 253 F HN 0.129 nan 8.300 nan 0.000 0.476 254 A N 0.305 123.088 122.820 -0.061 0.000 1.877 254 A HA -0.076 4.244 4.320 0.000 0.000 0.216 254 A C 2.403 179.882 177.584 -0.175 0.000 1.186 254 A CA 2.003 53.974 52.037 -0.110 0.000 0.620 254 A CB -1.641 17.358 19.000 -0.001 0.000 0.822 254 A HN 0.558 nan 8.150 nan 0.000 0.443 255 A N -0.576 122.137 122.820 -0.178 0.000 1.902 255 A HA -0.114 4.206 4.320 0.000 0.000 0.217 255 A C 2.281 179.773 177.584 -0.153 0.000 1.181 255 A CA 1.857 53.823 52.037 -0.119 0.000 0.623 255 A CB -0.532 18.433 19.000 -0.058 0.000 0.818 255 A HN 0.539 nan 8.150 nan 0.000 0.443 256 M N -1.234 118.217 119.600 -0.247 0.000 2.200 256 M HA -0.134 4.346 4.480 0.000 0.000 0.265 256 M C 2.348 178.490 176.300 -0.264 0.000 1.066 256 M CA 1.072 56.219 55.300 -0.254 0.000 1.127 256 M CB -0.601 31.802 32.600 -0.329 0.000 1.379 256 M HN 0.538 nan 8.290 nan 0.000 0.420 257 C N 0.692 119.781 119.300 -0.352 0.000 2.446 257 C HA -0.102 4.358 4.460 0.000 0.000 0.277 257 C C 2.503 177.375 174.990 -0.196 0.000 1.275 257 C CA 0.823 59.644 59.018 -0.328 0.000 1.727 257 C CB -1.341 26.101 27.740 -0.496 0.000 2.010 257 C HN 0.565 nan 8.230 nan 0.000 0.486 258 N N 1.530 120.132 118.700 -0.162 0.000 2.069 258 N HA -0.117 4.623 4.740 0.000 0.000 0.191 258 N C 1.881 177.345 175.510 -0.077 0.000 1.031 258 N CA 1.880 54.873 53.050 -0.095 0.000 0.852 258 N CB -0.725 37.722 38.487 -0.067 0.000 1.018 258 N HN 0.537 nan 8.380 nan 0.000 0.423 259 A N 0.132 122.902 122.820 -0.083 0.000 1.940 259 A HA -0.151 4.169 4.320 0.000 0.000 0.219 259 A C 2.184 179.728 177.584 -0.066 0.000 1.176 259 A CA 1.424 53.424 52.037 -0.062 0.000 0.631 259 A CB -0.711 18.253 19.000 -0.060 0.000 0.814 259 A HN 0.482 nan 8.150 nan 0.000 0.446 260 C N -1.191 118.056 119.300 -0.089 0.000 2.754 260 C HA 0.494 4.954 4.460 0.000 0.000 0.276 260 C C 1.768 176.723 174.990 -0.059 0.000 1.264 260 C CA -0.141 58.831 59.018 -0.077 0.000 1.700 260 C CB -1.103 26.579 27.740 -0.096 0.000 1.885 260 C HN 1.109 nan 8.230 nan 0.000 0.607 261 G N 1.353 110.118 108.800 -0.058 0.000 2.221 261 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 261 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 261 G C -0.198 174.675 174.900 -0.044 0.000 1.041 261 G CA -0.069 45.006 45.100 -0.041 0.000 0.807 261 G HN 0.566 nan 8.290 nan 0.000 0.502 262 L N 0.500 121.679 121.223 -0.072 0.000 2.289 262 L HA 0.486 4.826 4.340 0.000 0.000 0.285 262 L C 1.194 178.024 176.870 -0.067 0.000 1.049 262 L CA -1.067 53.730 54.840 -0.071 0.000 0.804 262 L CB 0.975 42.971 42.059 -0.105 0.000 1.195 262 L HN 0.045 nan 8.230 nan 0.000 0.428 263 R N 2.845 123.330 120.500 -0.025 0.000 2.421 263 R HA 0.506 4.846 4.340 0.000 0.000 0.305 263 R C -0.372 175.930 176.300 0.002 0.000 1.039 263 R CA -0.042 56.058 56.100 0.001 0.000 1.003 263 R CB 0.701 31.026 30.300 0.042 0.000 0.959 263 R HN 0.730 nan 8.270 nan 0.000 0.427 264 A N 1.655 124.473 122.820 -0.003 0.000 2.556 264 A HA 0.848 5.168 4.320 0.000 0.000 0.294 264 A C -1.422 176.233 177.584 0.118 0.000 1.091 264 A CA -0.431 51.634 52.037 0.047 0.000 0.704 264 A CB 2.193 21.105 19.000 -0.147 0.000 1.300 264 A HN 0.712 nan 8.150 nan 0.000 0.406 265 A N -0.119 122.831 122.820 0.216 0.000 2.587 265 A HA 0.749 5.069 4.320 0.000 0.000 0.293 265 A C -1.585 176.024 177.584 0.041 0.000 1.087 265 A CA -0.466 51.627 52.037 0.094 0.000 0.692 265 A CB 1.454 20.422 19.000 -0.054 0.000 1.291 265 A HN 1.550 nan 8.150 nan 0.000 0.407 266 V N 1.149 121.034 119.914 -0.050 0.000 2.483 266 V HA 0.567 4.687 4.120 0.000 0.000 0.297 266 V C -0.851 175.163 176.094 -0.133 0.000 1.027 266 V CA -0.468 61.732 62.300 -0.167 0.000 0.855 266 V CB 1.521 33.246 31.823 -0.163 0.000 0.995 266 V HN 0.724 nan 8.190 nan 0.000 0.424 267 V N 4.035 123.856 119.914 -0.156 0.000 2.409 267 V HA 0.476 4.596 4.120 0.000 0.000 0.290 267 V C -0.425 175.591 176.094 -0.131 0.000 1.017 267 V CA -0.343 61.885 62.300 -0.121 0.000 0.841 267 V CB 1.546 33.304 31.823 -0.108 0.000 1.003 267 V HN 0.961 nan 8.190 nan 0.000 0.426 268 C N 4.103 123.334 119.300 -0.115 0.000 2.498 268 C HA 0.668 5.128 4.460 0.000 0.000 0.316 268 C C 0.273 175.187 174.990 -0.127 0.000 1.209 268 C CA -0.762 58.186 59.018 -0.117 0.000 1.518 268 C CB 1.814 29.495 27.740 -0.098 0.000 2.147 268 C HN 0.703 nan 8.230 nan 0.000 0.483 269 V N 3.781 123.605 119.914 -0.150 0.000 2.732 269 V HA 0.565 4.685 4.120 0.000 0.000 0.297 269 V C 0.560 176.561 176.094 -0.154 0.000 1.060 269 V CA 0.320 62.504 62.300 -0.194 0.000 1.038 269 V CB 1.924 33.605 31.823 -0.238 0.000 1.003 269 V HN 1.058 nan 8.190 nan 0.000 0.481 270 T N 5.047 119.489 114.554 -0.186 0.000 2.817 270 T HA 0.425 4.775 4.350 0.000 0.000 0.293 270 T C 0.766 175.378 174.700 -0.148 0.000 0.964 270 T CA -0.559 61.457 62.100 -0.140 0.000 1.085 270 T CB 1.088 69.881 68.868 -0.125 0.000 0.921 270 T HN 0.532 nan 8.240 nan 0.000 0.502 271 L N 2.476 123.681 121.223 -0.030 0.000 2.477 271 L HA 0.414 4.754 4.340 0.000 0.000 0.220 271 L C 0.596 177.527 176.870 0.102 0.000 1.106 271 L CA 0.059 54.952 54.840 0.088 0.000 0.851 271 L CB -0.273 41.849 42.059 0.106 0.000 0.994 271 L HN 0.689 nan 8.230 nan 0.000 0.462 272 L N -4.663 116.578 121.223 0.029 0.000 2.775 272 L HA 0.555 4.895 4.340 0.000 0.000 0.263 272 L C -1.404 175.460 176.870 -0.010 0.000 1.017 272 L CA -0.985 53.873 54.840 0.030 0.000 0.891 272 L CB 1.779 43.862 42.059 0.040 0.000 1.482 272 L HN -0.300 nan 8.230 nan 0.000 0.410 273 N N 1.132 119.828 118.700 -0.007 0.000 2.439 273 N HA 0.342 5.082 4.740 0.000 0.000 0.249 273 N C 0.378 175.876 175.510 -0.021 0.000 1.003 273 N CA -0.481 52.555 53.050 -0.022 0.000 0.942 273 N CB 1.160 39.633 38.487 -0.024 0.000 1.115 273 N HN 0.615 nan 8.380 nan 0.000 0.505 274 R N 3.054 123.536 120.500 -0.031 0.000 2.237 274 R HA 0.060 4.400 4.340 0.000 0.000 0.219 274 R C 1.163 177.450 176.300 -0.021 0.000 1.080 274 R CA 0.434 56.516 56.100 -0.029 0.000 0.995 274 R CB -0.269 30.004 30.300 -0.045 0.000 0.875 274 R HN 0.643 nan 8.270 nan 0.000 0.462 275 L N 0.684 121.886 121.223 -0.034 0.000 2.376 275 L HA -0.072 4.268 4.340 0.000 0.000 0.219 275 L C 1.601 178.458 176.870 -0.021 0.000 1.133 275 L CA 0.979 55.796 54.840 -0.038 0.000 0.816 275 L CB -0.104 41.910 42.059 -0.076 0.000 0.933 275 L HN 0.064 nan 8.230 nan 0.000 0.449 276 E N -0.459 119.732 120.200 -0.014 0.000 2.447 276 E HA 0.283 4.633 4.350 0.000 0.000 0.204 276 E C 0.859 177.466 176.600 0.011 0.000 0.977 276 E CA 0.469 56.867 56.400 -0.003 0.000 0.950 276 E CB 1.387 31.085 29.700 -0.003 0.000 0.975 276 E HN 0.366 nan 8.360 nan 0.000 0.496 277 G N 0.219 109.027 108.800 0.014 0.000 2.441 277 G HA2 0.206 4.166 3.960 0.000 0.000 0.294 277 G HA3 0.206 4.166 3.960 0.000 0.000 0.294 277 G C -0.923 173.992 174.900 0.026 0.000 1.393 277 G CA -0.467 44.649 45.100 0.027 0.000 0.796 277 G HN -0.187 nan 8.290 nan 0.000 0.494 278 D N -0.811 119.615 120.400 0.044 0.000 2.531 278 D HA 0.115 4.755 4.640 0.000 0.000 0.263 278 D C 0.646 176.991 176.300 0.074 0.000 1.057 278 D CA 0.497 54.524 54.000 0.044 0.000 0.909 278 D CB 0.505 41.355 40.800 0.082 0.000 1.236 278 D HN 0.307 nan 8.370 nan 0.000 0.494 279 Q N 0.734 120.590 119.800 0.094 0.000 2.299 279 Q HA 0.372 4.712 4.340 0.000 0.000 0.246 279 Q C 0.055 176.115 176.000 0.101 0.000 0.935 279 Q CA -0.077 55.798 55.803 0.119 0.000 0.887 279 Q CB 2.248 31.049 28.738 0.105 0.000 1.223 279 Q HN 0.147 nan 8.270 nan 0.000 0.439 280 I N 1.852 122.492 120.570 0.116 0.000 2.313 280 I HA 0.017 4.187 4.170 0.000 0.000 0.286 280 I C 0.750 176.910 176.117 0.071 0.000 1.091 280 I CA 0.091 61.449 61.300 0.097 0.000 1.216 280 I CB 0.448 38.517 38.000 0.115 0.000 1.434 280 I HN 0.575 nan 8.210 nan 0.000 0.487 281 S N 1.124 116.858 115.700 0.057 0.000 2.559 281 S HA 0.203 4.673 4.470 0.000 0.000 0.226 281 S C 0.688 175.302 174.600 0.023 0.000 1.000 281 S CA -0.509 57.716 58.200 0.042 0.000 0.948 281 S CB 0.142 63.367 63.200 0.041 0.000 0.870 281 S HN 0.413 nan 8.310 nan 0.000 0.497 282 S N 4.342 120.051 115.700 0.015 0.000 2.563 282 S HA 0.274 4.744 4.470 0.000 0.000 0.284 282 S C -2.284 172.291 174.600 -0.041 0.000 1.331 282 S CA -0.419 57.765 58.200 -0.027 0.000 1.047 282 S CB -0.016 63.142 63.200 -0.069 0.000 0.859 282 S HN 0.328 nan 8.310 nan 0.000 0.514 283 P HA -0.012 nan 4.420 nan 0.000 0.266 283 P C 1.018 178.296 177.300 -0.037 0.000 1.193 283 P CA -0.045 63.040 63.100 -0.025 0.000 0.770 283 P CB 0.283 31.962 31.700 -0.035 0.000 0.836 284 H N 2.403 121.433 119.070 -0.068 0.000 2.390 284 H HA -0.196 4.360 4.556 0.000 0.000 0.298 284 H C 0.671 175.944 175.328 -0.091 0.000 1.106 284 H CA 2.051 58.058 56.048 -0.068 0.000 1.297 284 H CB 0.053 29.787 29.762 -0.046 0.000 1.375 284 H HN 0.338 nan 8.280 nan 0.000 0.509 285 D N 0.044 120.419 120.400 -0.041 0.000 2.144 285 D HA -0.095 4.545 4.640 0.000 0.000 0.200 285 D C 2.523 178.692 176.300 -0.219 0.000 0.978 285 D CA 0.771 54.713 54.000 -0.097 0.000 0.833 285 D CB -0.116 40.674 40.800 -0.017 0.000 0.961 285 D HN 0.248 nan 8.370 nan 0.000 0.470 286 V N 0.960 120.714 119.914 -0.267 0.000 2.358 286 V HA -0.183 3.937 4.120 0.000 0.000 0.246 286 V C 2.589 178.275 176.094 -0.680 0.000 1.047 286 V CA 1.063 63.085 62.300 -0.464 0.000 1.035 286 V CB -0.411 31.129 31.823 -0.471 0.000 0.658 286 V HN 0.181 nan 8.190 nan 0.000 0.452 287 L N 0.141 121.071 121.223 -0.488 0.000 2.093 287 L HA -0.114 4.226 4.340 0.000 0.000 0.208 287 L C 2.749 179.456 176.870 -0.273 0.000 1.085 287 L CA 1.431 56.062 54.840 -0.349 0.000 0.755 287 L CB -0.834 41.094 42.059 -0.219 0.000 0.904 287 L HN 0.345 nan 8.230 nan 0.000 0.435 288 A N -0.367 122.234 122.820 -0.365 0.000 1.908 288 A HA -0.244 4.076 4.320 0.000 0.000 0.218 288 A C 2.359 179.839 177.584 -0.174 0.000 1.181 288 A CA 1.846 53.710 52.037 -0.289 0.000 0.627 288 A CB -0.455 18.340 19.000 -0.342 0.000 0.818 288 A HN 0.398 nan 8.150 nan 0.000 0.445 289 E N -0.717 119.378 120.200 -0.174 0.000 2.072 289 E HA -0.150 4.200 4.350 0.000 0.000 0.190 289 E C 1.801 178.396 176.600 -0.009 0.000 0.982 289 E CA 0.988 57.331 56.400 -0.094 0.000 0.803 289 E CB -0.379 29.271 29.700 -0.083 0.000 0.755 289 E HN 0.809 nan 8.360 nan 0.000 0.453 290 Y N 0.876 121.086 120.300 -0.150 0.000 2.151 290 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 290 Y C 2.568 178.340 175.900 -0.214 0.000 1.166 290 Y CA 1.089 59.080 58.100 -0.182 0.000 1.163 290 Y CB 0.055 38.429 38.460 -0.143 0.000 0.974 290 Y HN 0.187 nan 8.280 nan 0.000 0.511 291 Q N -0.153 119.641 119.800 -0.009 0.000 2.436 291 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 291 Q C 1.762 177.690 176.000 -0.121 0.000 0.965 291 Q CA 0.747 56.503 55.803 -0.078 0.000 0.910 291 Q CB -0.031 28.662 28.738 -0.075 0.000 0.980 291 Q HN 0.623 nan 8.270 nan 0.000 0.491 292 Q N -0.223 119.498 119.800 -0.132 0.000 2.389 292 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 292 Q C 1.668 177.550 176.000 -0.197 0.000 0.944 292 Q CA 0.270 55.972 55.803 -0.168 0.000 0.908 292 Q CB 0.276 28.914 28.738 -0.167 0.000 1.002 292 Q HN 0.257 nan 8.270 nan 0.000 0.493 293 R N 0.539 120.872 120.500 -0.278 0.000 2.080 293 R HA -0.127 4.213 4.340 0.000 0.000 0.236 293 R C -0.720 175.400 176.300 -0.301 0.000 1.137 293 R CA 1.471 57.256 56.100 -0.525 0.000 0.943 293 R CB -1.357 28.228 30.300 -1.192 0.000 0.846 293 R HN 0.208 nan 8.270 nan 0.000 0.431 294 P HA -0.144 nan 4.420 nan 0.000 0.217 294 P C 0.892 178.171 177.300 -0.035 0.000 1.150 294 P CA 1.318 64.346 63.100 -0.119 0.000 0.832 294 P CB -0.019 31.587 31.700 -0.158 0.000 0.787 295 Q N -0.556 119.220 119.800 -0.041 0.000 2.096 295 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 295 Q C 2.324 178.448 176.000 0.207 0.000 0.982 295 Q CA 1.350 57.229 55.803 0.126 0.000 0.850 295 Q CB -0.380 28.404 28.738 0.077 0.000 0.901 295 Q HN 0.308 nan 8.270 nan 0.000 0.422 296 R N 0.146 120.685 120.500 0.063 0.000 2.075 296 R HA -0.122 4.218 4.340 0.000 0.000 0.232 296 R C 2.332 178.803 176.300 0.285 0.000 1.126 296 R CA 0.865 57.081 56.100 0.194 0.000 0.963 296 R CB -0.424 29.984 30.300 0.180 0.000 0.858 296 R HN 0.173 nan 8.270 nan 0.000 0.435 297 L N 0.966 122.359 121.223 0.283 0.000 1.989 297 L HA -0.149 4.191 4.340 0.000 0.000 0.211 297 L C 2.057 179.060 176.870 0.221 0.000 1.071 297 L CA 1.724 56.714 54.840 0.250 0.000 0.749 297 L CB -0.650 41.559 42.059 0.250 0.000 0.890 297 L HN -0.089 nan 8.230 nan 0.000 0.431 298 V N 0.293 120.334 119.914 0.211 0.000 2.427 298 V HA -0.162 3.958 4.120 0.000 0.000 0.248 298 V C 2.666 178.958 176.094 0.329 0.000 1.051 298 V CA 1.522 63.967 62.300 0.242 0.000 1.048 298 V CB -1.560 30.363 31.823 0.166 0.000 0.666 298 V HN 0.646 nan 8.190 nan 0.000 0.456 299 G N -0.569 108.455 108.800 0.373 0.000 2.446 299 G HA2 -0.389 3.571 3.960 0.000 0.000 0.217 299 G HA3 -0.389 3.571 3.960 0.000 0.000 0.217 299 G C 1.512 176.504 174.900 0.153 0.000 1.168 299 G CA 1.243 46.511 45.100 0.280 0.000 0.771 299 G HN 0.519 nan 8.290 nan 0.000 0.551 300 Q N -0.132 119.779 119.800 0.184 0.000 2.084 300 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 300 Q C 2.096 178.156 176.000 0.099 0.000 0.978 300 Q CA 1.636 57.509 55.803 0.118 0.000 0.844 300 Q CB -0.610 28.201 28.738 0.123 0.000 0.898 300 Q HN 0.478 nan 8.270 nan 0.000 0.426 301 F N -0.020 119.936 119.950 0.009 0.000 2.126 301 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 301 F C 1.655 177.391 175.800 -0.108 0.000 1.096 301 F CA 1.645 59.633 58.000 -0.020 0.000 1.255 301 F CB -0.112 38.890 39.000 0.003 0.000 0.997 301 F HN 0.134 nan 8.300 nan 0.000 0.479 302 I N 0.150 120.573 120.570 -0.245 0.000 2.286 302 I HA -0.254 3.916 4.170 0.000 0.000 0.245 302 I C 2.453 178.328 176.117 -0.404 0.000 1.104 302 I CA 1.358 62.283 61.300 -0.626 0.000 1.397 302 I CB -0.551 37.139 38.000 -0.516 0.000 1.072 302 I HN 0.114 nan 8.210 nan 0.000 0.417 303 K N 1.375 121.655 120.400 -0.200 0.000 2.057 303 K HA -0.241 4.079 4.320 0.000 0.000 0.207 303 K C 2.225 178.753 176.600 -0.120 0.000 1.049 303 K CA 1.521 57.737 56.287 -0.119 0.000 0.931 303 K CB -0.005 32.455 32.500 -0.067 0.000 0.714 303 K HN 0.081 nan 8.250 nan 0.000 0.440 304 K N 0.199 120.511 120.400 -0.146 0.000 2.002 304 K HA -0.146 4.174 4.320 0.000 0.000 0.209 304 K C 2.139 178.649 176.600 -0.151 0.000 1.048 304 K CA 1.218 57.429 56.287 -0.126 0.000 0.930 304 K CB 0.046 32.478 32.500 -0.115 0.000 0.714 304 K HN 0.016 nan 8.250 nan 0.000 0.438 305 R N 0.615 120.950 120.500 -0.275 0.000 2.127 305 R HA -0.093 4.247 4.340 0.000 0.000 0.238 305 R C 2.206 178.496 176.300 -0.018 0.000 1.134 305 R CA 1.030 57.026 56.100 -0.172 0.000 0.975 305 R CB -0.473 29.694 30.300 -0.221 0.000 0.865 305 R HN 0.340 nan 8.270 nan 0.000 0.447 306 L N -0.175 121.034 121.223 -0.023 0.000 2.418 306 L HA 0.087 4.427 4.340 0.000 0.000 0.218 306 L C 1.191 178.071 176.870 0.016 0.000 1.125 306 L CA 0.377 55.244 54.840 0.045 0.000 0.835 306 L CB -0.060 42.035 42.059 0.061 0.000 0.953 306 L HN 0.031 nan 8.230 nan 0.000 0.454 307 M N 0.349 119.941 119.600 -0.014 0.000 3.443 307 M HA 0.190 4.670 4.480 0.000 0.000 0.228 307 M C -0.456 175.839 176.300 -0.008 0.000 1.227 307 M CA 0.379 55.671 55.300 -0.013 0.000 1.321 307 M CB 0.153 32.739 32.600 -0.023 0.000 1.134 307 M HN 0.196 nan 8.290 nan 0.000 0.567 308 Q N 0.000 119.802 119.800 0.003 0.000 2.315 308 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 308 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 308 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 308 Q HN 0.000 nan 8.270 nan 0.000 0.481