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 1zl9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSYKLTYFN GRGAGEVSRQ IFAYAGQQYE DNRVTQEQWP ALKETCAAPF DATA SEQUENCE GQLPFLEVDG KKLAQSHAIA RFLAREFKLN GKTAWEEAQV NSLADQYKDY DATA SEQUENCE SSEARPYFYA VMGFGPGDVE TLKKDIFLPA FEKFYGFLVN FLKASGSGFL DATA SEQUENCE VGDSLTWIDL AIAQHSADLI AKGGDFSKFP ELKAHAEKIQ AIPQIKKWIE DATA SEQUENCE TRPVTPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 1.428 121.308 119.914 -0.056 0.000 2.529 2 V HA 0.303 4.453 4.120 0.049 0.000 0.292 2 V C 0.559 176.480 176.094 -0.288 0.000 1.028 2 V CA 0.196 62.387 62.300 -0.182 0.000 1.074 2 V CB 1.142 32.830 31.823 -0.224 0.000 0.958 2 V HN 0.592 nan 8.190 nan 0.000 0.481 3 S N 6.117 121.651 115.700 -0.277 0.000 2.442 3 S HA 0.629 5.129 4.470 0.049 0.000 0.297 3 S C -1.099 173.357 174.600 -0.239 0.000 1.131 3 S CA -0.573 57.516 58.200 -0.186 0.000 1.092 3 S CB 0.528 63.684 63.200 -0.074 0.000 0.998 3 S HN 0.452 nan 8.310 nan 0.000 0.478 4 Y N 2.623 122.957 120.300 0.056 0.000 2.352 4 Y HA 0.580 5.158 4.550 0.048 0.000 0.339 4 Y C 0.360 176.290 175.900 0.049 0.000 0.992 4 Y CA -0.719 57.430 58.100 0.082 0.000 1.100 4 Y CB 1.755 40.240 38.460 0.042 0.000 1.192 4 Y HN 0.703 nan 8.280 nan 0.000 0.458 5 K N 3.826 124.381 120.400 0.259 0.000 2.541 5 K HA 0.538 4.888 4.320 0.049 0.000 0.250 5 K C -2.184 174.510 176.600 0.156 0.000 0.950 5 K CA -0.830 55.554 56.287 0.162 0.000 0.805 5 K CB 1.328 33.882 32.500 0.089 0.000 1.166 5 K HN 0.648 nan 8.250 nan 0.000 0.430 6 L N 3.404 124.731 121.223 0.172 0.000 2.296 6 L HA 0.484 4.853 4.340 0.049 0.000 0.286 6 L C -1.100 175.736 176.870 -0.057 0.000 1.023 6 L CA 0.252 55.150 54.840 0.097 0.000 0.812 6 L CB 1.908 44.103 42.059 0.228 0.000 1.223 6 L HN 0.588 nan 8.230 nan 0.000 0.421 7 T N 5.264 119.631 114.554 -0.312 0.000 2.772 7 T HA 0.508 4.887 4.350 0.049 0.000 0.288 7 T C -1.406 173.110 174.700 -0.307 0.000 0.994 7 T CA -0.080 61.766 62.100 -0.424 0.000 0.951 7 T CB 0.507 68.832 68.868 -0.906 0.000 0.933 7 T HN 0.508 nan 8.240 nan 0.000 0.447 8 Y N 2.285 122.370 120.300 -0.359 0.000 2.744 8 Y HA 0.618 5.203 4.550 0.059 0.000 0.330 8 Y C -1.348 174.289 175.900 -0.439 0.000 1.263 8 Y CA -2.247 55.604 58.100 -0.414 0.000 1.065 8 Y CB 0.838 39.197 38.460 -0.168 0.000 1.306 8 Y HN 0.515 nan 8.280 nan 0.000 0.459 9 F N 1.476 120.907 119.950 -0.866 0.000 2.485 9 F HA 0.125 4.669 4.527 0.027 0.000 0.327 9 F C 1.030 176.693 175.800 -0.228 0.000 1.203 9 F CA -0.026 57.635 58.000 -0.566 0.000 1.295 9 F CB 0.161 38.738 39.000 -0.705 0.000 1.191 9 F HN 0.426 nan 8.300 nan 0.000 0.588 10 N N 0.881 119.646 118.700 0.108 0.000 2.744 10 N HA 0.369 5.138 4.740 0.049 0.000 0.290 10 N C -0.397 175.184 175.510 0.119 0.000 1.206 10 N CA 0.269 53.382 53.050 0.106 0.000 1.119 10 N CB -0.519 38.014 38.487 0.077 0.000 1.449 10 N HN 0.780 nan 8.380 nan 0.000 0.514 11 G N 1.030 109.942 108.800 0.187 0.000 2.451 11 G HA2 0.180 4.170 3.960 0.049 0.000 0.292 11 G HA3 0.180 4.170 3.960 0.049 0.000 0.292 11 G C 0.237 175.338 174.900 0.334 0.000 1.427 11 G CA -0.692 44.536 45.100 0.214 0.000 0.792 11 G HN 0.310 nan 8.290 nan 0.000 0.498 12 R N -0.227 120.441 120.500 0.279 0.000 2.065 12 R HA 0.279 4.648 4.340 0.049 0.000 0.224 12 R C 2.173 178.658 176.300 0.307 0.000 1.161 12 R CA 1.545 57.809 56.100 0.272 0.000 0.923 12 R CB -0.885 29.531 30.300 0.193 0.000 0.822 12 R HN 1.388 nan 8.270 nan 0.000 0.437 13 G N 0.112 109.086 108.800 0.291 0.000 2.627 13 G HA2 -0.415 3.575 3.960 0.049 0.000 0.312 13 G HA3 -0.415 3.575 3.960 0.049 0.000 0.312 13 G C 0.767 175.726 174.900 0.098 0.000 1.299 13 G CA 0.745 46.023 45.100 0.296 0.000 0.989 13 G HN 0.567 nan 8.290 nan 0.000 0.547 14 A N -0.401 122.386 122.820 -0.056 0.000 2.169 14 A HA 0.472 4.821 4.320 0.049 0.000 0.212 14 A C 2.596 179.862 177.584 -0.530 0.000 1.153 14 A CA 1.759 53.655 52.037 -0.235 0.000 0.756 14 A CB -0.518 18.415 19.000 -0.112 0.000 0.813 14 A HN 1.982 nan 8.150 nan 0.000 0.471 15 G N -0.391 107.792 108.800 -1.028 0.000 2.551 15 G HA2 -0.065 3.925 3.960 0.049 0.000 0.216 15 G HA3 -0.065 3.925 3.960 0.049 0.000 0.216 15 G C 1.303 176.067 174.900 -0.228 0.000 1.137 15 G CA 0.972 45.667 45.100 -0.676 0.000 0.798 15 G HN 0.528 nan 8.290 nan 0.000 0.536 16 E N 0.462 120.610 120.200 -0.087 0.000 2.110 16 E HA -0.120 4.259 4.350 0.049 0.000 0.193 16 E C 2.406 179.015 176.600 0.015 0.000 0.988 16 E CA 1.085 57.531 56.400 0.076 0.000 0.804 16 E CB -0.517 29.287 29.700 0.175 0.000 0.745 16 E HN 0.113 nan 8.360 nan 0.000 0.458 17 V N -0.293 119.611 119.914 -0.016 0.000 2.407 17 V HA -0.245 3.904 4.120 0.049 0.000 0.248 17 V C 2.067 178.055 176.094 -0.177 0.000 1.055 17 V CA 2.342 64.630 62.300 -0.019 0.000 1.049 17 V CB -0.470 31.405 31.823 0.086 0.000 0.662 17 V HN 0.330 nan 8.190 nan 0.000 0.455 18 S N -0.149 115.386 115.700 -0.276 0.000 2.368 18 S HA -0.158 4.342 4.470 0.049 0.000 0.225 18 S C 1.929 176.212 174.600 -0.528 0.000 1.030 18 S CA 1.610 59.533 58.200 -0.462 0.000 0.999 18 S CB -0.337 62.623 63.200 -0.401 0.000 0.844 18 S HN 0.627 nan 8.310 nan 0.000 0.459 19 R N 1.062 121.360 120.500 -0.337 0.000 2.096 19 R HA -0.072 4.298 4.340 0.049 0.000 0.235 19 R C 2.461 178.418 176.300 -0.572 0.000 1.127 19 R CA 1.215 57.058 56.100 -0.429 0.000 0.968 19 R CB -0.301 29.847 30.300 -0.255 0.000 0.861 19 R HN 0.535 nan 8.270 nan 0.000 0.440 20 Q N 0.306 119.872 119.800 -0.389 0.000 2.172 20 Q HA -0.037 4.333 4.340 0.049 0.000 0.200 20 Q C 2.194 178.070 176.000 -0.206 0.000 0.964 20 Q CA 0.897 56.534 55.803 -0.276 0.000 0.855 20 Q CB 0.032 28.739 28.738 -0.052 0.000 0.918 20 Q HN 0.374 nan 8.270 nan 0.000 0.444 21 I N 0.069 120.472 120.570 -0.280 0.000 2.179 21 I HA -0.276 3.923 4.170 0.049 0.000 0.242 21 I C 1.782 177.671 176.117 -0.379 0.000 1.088 21 I CA 1.220 62.344 61.300 -0.293 0.000 1.357 21 I CB -0.239 37.525 38.000 -0.393 0.000 1.051 21 I HN 0.109 nan 8.210 nan 0.000 0.409 22 F N 1.017 120.682 119.950 -0.475 0.000 2.126 22 F HA -0.226 4.330 4.527 0.048 0.000 0.299 22 F C 2.608 178.165 175.800 -0.406 0.000 1.096 22 F CA 1.283 58.942 58.000 -0.569 0.000 1.255 22 F CB -1.225 37.303 39.000 -0.786 0.000 0.997 22 F HN 0.019 nan 8.300 nan 0.000 0.479 23 A N -0.883 121.834 122.820 -0.172 0.000 1.877 23 A HA -0.275 4.075 4.320 0.049 0.000 0.216 23 A C 2.154 179.698 177.584 -0.066 0.000 1.186 23 A CA 1.626 53.590 52.037 -0.122 0.000 0.620 23 A CB -1.618 17.269 19.000 -0.188 0.000 0.822 23 A HN 0.474 nan 8.150 nan 0.000 0.443 24 Y N 0.459 120.664 120.300 -0.159 0.000 2.151 24 Y HA -0.193 4.386 4.550 0.049 0.000 0.284 24 Y C 2.521 178.321 175.900 -0.168 0.000 1.166 24 Y CA 1.788 59.814 58.100 -0.123 0.000 1.163 24 Y CB -0.224 38.171 38.460 -0.108 0.000 0.974 24 Y HN 0.310 nan 8.280 nan 0.000 0.511 25 A N -0.492 122.176 122.820 -0.254 0.000 2.206 25 A HA 0.230 4.580 4.320 0.049 0.000 0.211 25 A C 1.832 179.218 177.584 -0.330 0.000 1.158 25 A CA 0.876 52.659 52.037 -0.424 0.000 0.761 25 A CB -1.301 17.026 19.000 -1.122 0.000 0.801 25 A HN 0.928 nan 8.150 nan 0.000 0.473 26 G N -0.925 107.736 108.800 -0.233 0.000 2.198 26 G HA2 -0.280 3.710 3.960 0.049 0.000 0.260 26 G HA3 -0.280 3.710 3.960 0.049 0.000 0.260 26 G C 0.081 174.924 174.900 -0.096 0.000 1.025 26 G CA 0.613 45.632 45.100 -0.134 0.000 0.769 26 G HN 0.854 nan 8.290 nan 0.000 0.507 27 Q N 0.123 119.848 119.800 -0.126 0.000 2.274 27 Q HA 0.568 4.938 4.340 0.049 0.000 0.256 27 Q C 0.441 176.438 176.000 -0.005 0.000 0.927 27 Q CA -0.469 55.308 55.803 -0.044 0.000 0.939 27 Q CB 0.742 29.451 28.738 -0.048 0.000 1.201 27 Q HN 0.529 nan 8.270 nan 0.000 0.426 28 Q N 3.178 122.990 119.800 0.021 0.000 2.364 28 Q HA 0.298 4.668 4.340 0.049 0.000 0.267 28 Q C -1.378 174.606 176.000 -0.028 0.000 0.999 28 Q CA -0.152 55.645 55.803 -0.010 0.000 0.886 28 Q CB 0.383 29.117 28.738 -0.007 0.000 1.243 28 Q HN 0.721 nan 8.270 nan 0.000 0.415 29 Y N -0.738 119.369 120.300 -0.322 0.000 2.624 29 Y HA 0.386 4.965 4.550 0.048 0.000 0.334 29 Y C -1.694 174.083 175.900 -0.205 0.000 1.155 29 Y CA -1.448 56.423 58.100 -0.383 0.000 1.046 29 Y CB 1.030 38.864 38.460 -1.042 0.000 1.316 29 Y HN 0.630 nan 8.280 nan 0.000 0.457 30 E N 1.699 121.782 120.200 -0.196 0.000 2.130 30 E HA 0.139 4.518 4.350 0.049 0.000 0.284 30 E C -1.278 175.221 176.600 -0.169 0.000 1.018 30 E CA -0.513 55.757 56.400 -0.217 0.000 0.817 30 E CB 0.579 30.237 29.700 -0.069 0.000 1.078 30 E HN 0.648 nan 8.360 nan 0.000 0.396 31 D N 4.268 124.484 120.400 -0.306 0.000 2.494 31 D HA 0.057 4.726 4.640 0.049 0.000 0.217 31 D C -0.854 175.455 176.300 0.014 0.000 1.153 31 D CA -0.348 53.627 54.000 -0.041 0.000 0.954 31 D CB -0.068 40.704 40.800 -0.048 0.000 1.034 31 D HN 0.288 nan 8.370 nan 0.000 0.518 32 N N 2.866 121.581 118.700 0.025 0.000 2.437 32 N HA 0.172 4.941 4.740 0.049 0.000 0.243 32 N C -0.862 174.641 175.510 -0.011 0.000 1.041 32 N CA -0.366 52.680 53.050 -0.007 0.000 0.940 32 N CB 0.294 38.758 38.487 -0.038 0.000 1.133 32 N HN 0.187 nan 8.380 nan 0.000 0.506 33 R N 1.993 122.499 120.500 0.010 0.000 2.294 33 R HA 0.402 4.771 4.340 0.049 0.000 0.319 33 R C -0.500 175.797 176.300 -0.006 0.000 0.984 33 R CA -0.983 55.122 56.100 0.009 0.000 0.861 33 R CB 1.357 31.692 30.300 0.058 0.000 1.104 33 R HN 0.379 nan 8.270 nan 0.000 0.451 34 V N 0.188 120.065 119.914 -0.061 0.000 2.532 34 V HA 0.544 4.694 4.120 0.049 0.000 0.295 34 V C 0.306 176.480 176.094 0.133 0.000 1.041 34 V CA -0.612 61.693 62.300 0.008 0.000 0.926 34 V CB 1.706 33.503 31.823 -0.043 0.000 0.992 34 V HN 0.864 nan 8.190 nan 0.000 0.457 35 T N 2.025 116.669 114.554 0.151 0.000 2.909 35 T HA 0.303 4.682 4.350 0.049 0.000 0.289 35 T C 1.177 176.013 174.700 0.227 0.000 1.005 35 T CA 0.268 62.461 62.100 0.154 0.000 1.084 35 T CB 1.432 70.364 68.868 0.106 0.000 0.975 35 T HN 1.118 nan 8.240 nan 0.000 0.509 36 Q N 1.436 121.347 119.800 0.185 0.000 2.207 36 Q HA -0.360 4.009 4.340 0.049 0.000 0.215 36 Q C 1.400 177.514 176.000 0.189 0.000 1.006 36 Q CA 2.517 58.430 55.803 0.184 0.000 0.903 36 Q CB -0.569 28.224 28.738 0.093 0.000 0.947 36 Q HN 0.830 nan 8.270 nan 0.000 0.414 37 E N 0.498 120.779 120.200 0.136 0.000 2.208 37 E HA -0.105 4.275 4.350 0.049 0.000 0.193 37 E C 1.985 178.651 176.600 0.110 0.000 0.988 37 E CA 1.354 57.815 56.400 0.101 0.000 0.828 37 E CB 0.077 29.819 29.700 0.070 0.000 0.763 37 E HN 0.532 nan 8.360 nan 0.000 0.478 38 Q N -0.765 119.127 119.800 0.152 0.000 2.212 38 Q HA -0.066 4.303 4.340 0.049 0.000 0.199 38 Q C 1.649 177.769 176.000 0.199 0.000 0.950 38 Q CA 0.574 56.468 55.803 0.151 0.000 0.863 38 Q CB -0.130 28.702 28.738 0.156 0.000 0.944 38 Q HN 0.446 nan 8.270 nan 0.000 0.465 39 W N 2.251 123.605 121.300 0.090 0.000 2.309 39 W HA -0.141 4.533 4.660 0.024 0.000 0.326 39 W C -1.176 175.397 176.519 0.090 0.000 1.222 39 W CA 1.046 58.465 57.345 0.123 0.000 1.237 39 W CB -1.289 28.322 29.460 0.252 0.000 1.180 39 W HN 0.025 nan 8.180 nan 0.000 0.456 40 P HA -0.311 nan 4.420 nan 0.000 0.222 40 P C 1.570 178.691 177.300 -0.300 0.000 1.155 40 P CA 3.673 66.546 63.100 -0.377 0.000 0.890 40 P CB -0.678 30.941 31.700 -0.136 0.000 0.790 41 A N -1.129 121.596 122.820 -0.158 0.000 1.883 41 A HA -0.199 4.150 4.320 0.049 0.000 0.217 41 A C 2.286 179.797 177.584 -0.122 0.000 1.186 41 A CA 1.754 53.727 52.037 -0.106 0.000 0.624 41 A CB -1.620 17.357 19.000 -0.037 0.000 0.822 41 A HN 0.227 nan 8.150 nan 0.000 0.444 42 L N -0.875 120.282 121.223 -0.110 0.000 2.093 42 L HA -0.138 4.231 4.340 0.049 0.000 0.208 42 L C 2.525 179.248 176.870 -0.244 0.000 1.085 42 L CA 1.986 56.791 54.840 -0.058 0.000 0.755 42 L CB -0.271 41.891 42.059 0.171 0.000 0.904 42 L HN 0.463 nan 8.230 nan 0.000 0.435 43 K N -0.038 119.975 120.400 -0.645 0.000 2.026 43 K HA -0.279 4.070 4.320 0.049 0.000 0.208 43 K C 2.043 178.453 176.600 -0.317 0.000 1.048 43 K CA 1.814 57.690 56.287 -0.685 0.000 0.929 43 K CB -0.175 31.677 32.500 -1.080 0.000 0.713 43 K HN 0.372 nan 8.250 nan 0.000 0.439 44 E N -0.015 120.026 120.200 -0.264 0.000 2.219 44 E HA -0.165 4.214 4.350 0.049 0.000 0.198 44 E C 1.063 177.596 176.600 -0.112 0.000 0.998 44 E CA 1.584 57.891 56.400 -0.154 0.000 0.818 44 E CB 0.036 29.661 29.700 -0.126 0.000 0.741 44 E HN 0.347 nan 8.360 nan 0.000 0.477 45 T N -0.018 114.468 114.554 -0.113 0.000 3.072 45 T HA -0.080 4.299 4.350 0.049 0.000 0.266 45 T C 1.180 175.834 174.700 -0.077 0.000 1.127 45 T CA 0.729 62.784 62.100 -0.076 0.000 1.107 45 T CB -0.742 68.095 68.868 -0.053 0.000 0.910 45 T HN 0.325 nan 8.240 nan 0.000 0.513 46 C N 1.519 120.764 119.300 -0.091 0.000 3.989 46 C HA -0.201 4.289 4.460 0.049 0.000 0.297 46 C C 2.294 177.206 174.990 -0.130 0.000 1.435 46 C CA -0.306 58.654 59.018 -0.096 0.000 2.040 46 C CB -2.862 24.830 27.740 -0.080 0.000 1.308 46 C HN 0.723 nan 8.230 nan 0.000 0.704 47 A N 0.033 122.781 122.820 -0.120 0.000 1.845 47 A HA 0.333 4.683 4.320 0.049 0.000 0.215 47 A C 1.513 178.826 177.584 -0.453 0.000 1.195 47 A CA 1.636 53.563 52.037 -0.183 0.000 0.616 47 A CB -0.409 18.590 19.000 -0.001 0.000 0.832 47 A HN 1.913 nan 8.150 nan 0.000 0.443 48 A N -0.074 122.531 122.820 -0.359 0.000 2.450 48 A HA 0.494 4.844 4.320 0.049 0.000 0.255 48 A C -1.053 176.310 177.584 -0.368 0.000 1.096 48 A CA -0.969 50.764 52.037 -0.507 0.000 0.778 48 A CB -0.065 18.972 19.000 0.061 0.000 1.031 48 A HN 0.227 nan 8.150 nan 0.000 0.494 49 P HA -0.173 nan 4.420 nan 0.000 0.216 49 P C 0.348 177.321 177.300 -0.545 0.000 1.154 49 P CA 1.727 64.455 63.100 -0.620 0.000 0.865 49 P CB -0.021 31.119 31.700 -0.935 0.000 0.789 50 F N -3.279 116.673 119.950 0.003 0.000 2.735 50 F HA 0.448 5.004 4.527 0.048 0.000 0.304 50 F C 1.460 177.311 175.800 0.085 0.000 1.119 50 F CA -0.144 57.881 58.000 0.042 0.000 1.280 50 F CB 0.062 39.096 39.000 0.057 0.000 0.994 50 F HN -0.065 nan 8.300 nan 0.000 0.520 51 G N 0.666 109.584 108.800 0.197 0.000 2.155 51 G HA2 -0.253 3.737 3.960 0.049 0.000 0.257 51 G HA3 -0.253 3.737 3.960 0.049 0.000 0.257 51 G C -0.044 175.112 174.900 0.427 0.000 0.983 51 G CA 0.028 45.265 45.100 0.228 0.000 0.676 51 G HN 0.439 nan 8.290 nan 0.000 0.528 52 Q N -1.230 118.826 119.800 0.426 0.000 2.495 52 Q HA 0.752 5.122 4.340 0.049 0.000 0.287 52 Q C -0.270 175.937 176.000 0.344 0.000 1.078 52 Q CA -0.990 55.070 55.803 0.428 0.000 0.793 52 Q CB 1.987 30.926 28.738 0.336 0.000 1.459 52 Q HN 0.246 nan 8.270 nan 0.000 0.422 53 L N 1.692 123.002 121.223 0.145 0.000 2.334 53 L HA 0.631 5.001 4.340 0.049 0.000 0.270 53 L C -2.124 174.918 176.870 0.286 0.000 1.018 53 L CA -2.005 52.894 54.840 0.099 0.000 0.811 53 L CB 1.171 42.960 42.059 -0.449 0.000 1.271 53 L HN 0.419 nan 8.230 nan 0.000 0.443 54 P HA 0.344 nan 4.420 nan 0.000 0.276 54 P C -1.334 176.073 177.300 0.179 0.000 1.252 54 P CA -0.198 62.982 63.100 0.133 0.000 0.802 54 P CB 1.006 32.652 31.700 -0.089 0.000 1.035 55 F N -0.380 119.591 119.950 0.036 0.000 2.613 55 F HA 0.688 5.240 4.527 0.041 0.000 0.310 55 F C -1.871 173.951 175.800 0.036 0.000 1.085 55 F CA -1.617 56.392 58.000 0.016 0.000 0.945 55 F CB 1.045 40.042 39.000 -0.004 0.000 1.298 55 F HN 0.157 nan 8.300 nan 0.000 0.455 56 L N 2.074 123.428 121.223 0.220 0.000 2.329 56 L HA 0.599 4.969 4.340 0.049 0.000 0.279 56 L C -0.972 176.046 176.870 0.247 0.000 1.014 56 L CA -0.179 54.764 54.840 0.172 0.000 0.814 56 L CB 1.969 44.127 42.059 0.165 0.000 1.257 56 L HN 0.799 nan 8.230 nan 0.000 0.424 57 E N 3.571 123.908 120.200 0.230 0.000 2.166 57 E HA 0.542 4.921 4.350 0.049 0.000 0.275 57 E C -1.369 175.324 176.600 0.155 0.000 0.941 57 E CA -0.696 55.816 56.400 0.186 0.000 0.784 57 E CB 2.173 31.982 29.700 0.183 0.000 1.115 57 E HN 0.425 nan 8.360 nan 0.000 0.399 58 V N 3.962 123.920 119.914 0.075 0.000 2.349 58 V HA 0.086 4.235 4.120 0.049 0.000 0.284 58 V C -0.557 175.508 176.094 -0.047 0.000 1.014 58 V CA -0.786 61.518 62.300 0.006 0.000 0.826 58 V CB 1.295 33.151 31.823 0.056 0.000 1.009 58 V HN 0.780 nan 8.190 nan 0.000 0.431 59 D N 4.660 125.009 120.400 -0.085 0.000 2.704 59 D HA -0.206 4.463 4.640 0.049 0.000 0.232 59 D C 1.426 177.712 176.300 -0.023 0.000 1.183 59 D CA 1.847 55.813 54.000 -0.057 0.000 0.647 59 D CB -0.913 39.851 40.800 -0.060 0.000 1.013 59 D HN 1.335 nan 8.370 nan 0.000 0.415 60 G N -0.743 108.057 108.800 0.001 0.000 2.267 60 G HA2 -0.397 3.592 3.960 0.049 0.000 0.257 60 G HA3 -0.397 3.592 3.960 0.049 0.000 0.257 60 G C 0.400 175.306 174.900 0.010 0.000 0.998 60 G CA 0.768 45.877 45.100 0.015 0.000 0.620 60 G HN 0.508 nan 8.290 nan 0.000 0.529 61 K N 1.093 121.488 120.400 -0.008 0.000 2.276 61 K HA 0.506 4.855 4.320 0.049 0.000 0.283 61 K C 0.304 176.890 176.600 -0.024 0.000 1.044 61 K CA -0.229 56.038 56.287 -0.032 0.000 0.944 61 K CB 1.040 33.508 32.500 -0.053 0.000 1.012 61 K HN 0.198 nan 8.250 nan 0.000 0.472 62 K N 2.174 122.541 120.400 -0.055 0.000 2.143 62 K HA 0.377 4.726 4.320 0.049 0.000 0.272 62 K C -0.963 175.584 176.600 -0.088 0.000 1.001 62 K CA -0.795 55.464 56.287 -0.045 0.000 0.915 62 K CB 0.820 33.207 32.500 -0.188 0.000 1.047 62 K HN 0.221 nan 8.250 nan 0.000 0.458 63 L N 2.101 123.312 121.223 -0.021 0.000 2.441 63 L HA 0.529 4.899 4.340 0.049 0.000 0.270 63 L C -1.165 175.721 176.870 0.027 0.000 0.973 63 L CA -0.176 54.623 54.840 -0.069 0.000 0.842 63 L CB 1.531 43.500 42.059 -0.149 0.000 1.239 63 L HN 0.777 nan 8.230 nan 0.000 0.406 64 A N 3.346 126.156 122.820 -0.018 0.000 2.248 64 A HA 0.868 5.217 4.320 0.049 0.000 0.316 64 A C -0.839 176.841 177.584 0.160 0.000 1.101 64 A CA -0.252 51.835 52.037 0.085 0.000 0.875 64 A CB 0.693 19.656 19.000 -0.062 0.000 1.207 64 A HN 0.755 nan 8.150 nan 0.000 0.504 65 Q N -0.670 119.260 119.800 0.217 0.000 2.554 65 Q HA -0.133 4.237 4.340 0.049 0.000 0.224 65 Q C 1.016 177.074 176.000 0.096 0.000 1.291 65 Q CA 0.719 56.640 55.803 0.197 0.000 0.526 65 Q CB -1.617 27.263 28.738 0.236 0.000 0.663 65 Q HN 1.501 nan 8.270 nan 0.000 0.319 66 S N 1.632 117.360 115.700 0.047 0.000 2.380 66 S HA -0.257 4.243 4.470 0.049 0.000 0.229 66 S C 1.231 175.744 174.600 -0.146 0.000 1.043 66 S CA 1.752 59.901 58.200 -0.086 0.000 1.038 66 S CB -0.267 62.850 63.200 -0.137 0.000 0.872 66 S HN 0.747 nan 8.310 nan 0.000 0.456 67 H N 1.488 120.565 119.070 0.011 0.000 2.395 67 H HA 0.216 4.802 4.556 0.050 0.000 0.299 67 H C 2.694 177.971 175.328 -0.084 0.000 1.070 67 H CA 1.223 57.272 56.048 0.003 0.000 1.356 67 H CB -0.578 29.293 29.762 0.182 0.000 1.401 67 H HN 0.617 nan 8.280 nan 0.000 0.524 68 A N 1.176 124.056 122.820 0.099 0.000 1.898 68 A HA -0.097 4.253 4.320 0.049 0.000 0.216 68 A C 2.584 180.165 177.584 -0.006 0.000 1.181 68 A CA 0.942 53.015 52.037 0.059 0.000 0.620 68 A CB -0.680 18.372 19.000 0.087 0.000 0.819 68 A HN 0.238 nan 8.150 nan 0.000 0.442 69 I N -0.151 120.390 120.570 -0.049 0.000 2.142 69 I HA -0.293 3.907 4.170 0.049 0.000 0.240 69 I C 2.991 178.978 176.117 -0.216 0.000 1.078 69 I CA 1.206 62.462 61.300 -0.074 0.000 1.343 69 I CB -0.396 37.552 38.000 -0.086 0.000 1.046 69 I HN 0.341 nan 8.210 nan 0.000 0.405 70 A N 0.624 123.173 122.820 -0.451 0.000 1.902 70 A HA -0.252 4.097 4.320 0.049 0.000 0.217 70 A C 2.445 179.452 177.584 -0.961 0.000 1.181 70 A CA 1.903 53.437 52.037 -0.838 0.000 0.623 70 A CB -0.674 17.527 19.000 -1.330 0.000 0.818 70 A HN 0.379 nan 8.150 nan 0.000 0.443 71 R N -1.719 118.359 120.500 -0.703 0.000 2.075 71 R HA -0.124 4.246 4.340 0.049 0.000 0.232 71 R C 1.968 178.172 176.300 -0.161 0.000 1.126 71 R CA 1.713 57.608 56.100 -0.342 0.000 0.963 71 R CB -0.435 29.861 30.300 -0.006 0.000 0.858 71 R HN 0.507 nan 8.270 nan 0.000 0.435 72 F N 1.146 120.962 119.950 -0.223 0.000 2.102 72 F HA -0.133 4.424 4.527 0.050 0.000 0.298 72 F C 1.656 177.324 175.800 -0.221 0.000 1.105 72 F CA 1.484 59.388 58.000 -0.160 0.000 1.239 72 F CB -0.262 38.673 39.000 -0.109 0.000 0.991 72 F HN -0.023 nan 8.300 nan 0.000 0.474 73 L N 0.004 121.003 121.223 -0.373 0.000 2.056 73 L HA -0.128 4.242 4.340 0.049 0.000 0.207 73 L C 2.847 179.471 176.870 -0.410 0.000 1.078 73 L CA 1.084 55.607 54.840 -0.528 0.000 0.749 73 L CB -1.277 40.491 42.059 -0.485 0.000 0.901 73 L HN 0.254 nan 8.230 nan 0.000 0.433 74 A N 0.270 122.898 122.820 -0.321 0.000 1.908 74 A HA -0.219 4.131 4.320 0.049 0.000 0.218 74 A C 2.386 179.900 177.584 -0.116 0.000 1.181 74 A CA 1.583 53.542 52.037 -0.129 0.000 0.627 74 A CB -0.485 18.496 19.000 -0.031 0.000 0.818 74 A HN 0.325 nan 8.150 nan 0.000 0.445 75 R N -0.613 119.769 120.500 -0.197 0.000 2.092 75 R HA -0.081 4.288 4.340 0.049 0.000 0.231 75 R C 1.943 178.070 176.300 -0.288 0.000 1.119 75 R CA 1.220 57.214 56.100 -0.176 0.000 0.970 75 R CB -0.188 30.024 30.300 -0.147 0.000 0.864 75 R HN 0.472 nan 8.270 nan 0.000 0.440 76 E N 0.014 119.882 120.200 -0.553 0.000 2.150 76 E HA -0.126 4.254 4.350 0.049 0.000 0.193 76 E C 1.229 177.441 176.600 -0.647 0.000 0.985 76 E CA 1.161 57.130 56.400 -0.719 0.000 0.814 76 E CB 0.028 29.037 29.700 -1.152 0.000 0.752 76 E HN 0.385 nan 8.360 nan 0.000 0.466 77 F N 0.058 119.926 119.950 -0.137 0.000 2.641 77 F HA 0.209 4.765 4.527 0.048 0.000 0.302 77 F C 0.686 176.474 175.800 -0.021 0.000 1.098 77 F CA -0.561 57.402 58.000 -0.062 0.000 1.318 77 F CB 0.367 39.331 39.000 -0.060 0.000 1.035 77 F HN -0.214 nan 8.300 nan 0.000 0.551 78 K N 1.146 121.581 120.400 0.057 0.000 3.096 78 K HA -0.186 4.163 4.320 0.049 0.000 0.266 78 K C -0.195 176.439 176.600 0.056 0.000 1.043 78 K CA 0.376 56.693 56.287 0.049 0.000 0.758 78 K CB -1.642 30.889 32.500 0.052 0.000 1.260 78 K HN 0.497 nan 8.250 nan 0.000 0.481 79 L N -0.799 120.465 121.223 0.068 0.000 3.014 79 L HA 0.223 4.593 4.340 0.049 0.000 0.263 79 L C 1.049 178.006 176.870 0.146 0.000 1.207 79 L CA -0.234 54.639 54.840 0.055 0.000 1.017 79 L CB 0.235 42.322 42.059 0.047 0.000 1.360 79 L HN 0.195 nan 8.230 nan 0.000 0.560 80 N N 0.952 119.733 118.700 0.135 0.000 2.236 80 N HA 0.246 5.015 4.740 0.049 0.000 0.196 80 N C 0.243 175.797 175.510 0.074 0.000 1.114 80 N CA 0.638 53.810 53.050 0.202 0.000 0.859 80 N CB 0.818 39.417 38.487 0.188 0.000 0.982 80 N HN 0.263 nan 8.380 nan 0.000 0.493 81 G N 0.299 109.111 108.800 0.020 0.000 2.627 81 G HA2 -0.103 3.886 3.960 0.049 0.000 0.680 81 G HA3 -0.103 3.886 3.960 0.049 0.000 0.680 81 G C -0.213 174.692 174.900 0.008 0.000 1.341 81 G CA -0.652 44.447 45.100 -0.002 0.000 0.835 81 G HN 0.179 nan 8.290 nan 0.000 0.643 82 K N -0.453 119.949 120.400 0.005 0.000 2.400 82 K HA 0.292 4.641 4.320 0.049 0.000 0.194 82 K C 1.326 177.944 176.600 0.031 0.000 1.033 82 K CA 1.213 57.507 56.287 0.011 0.000 1.021 82 K CB 0.472 32.973 32.500 0.002 0.000 0.808 82 K HN 0.958 nan 8.250 nan 0.000 0.505 83 T N -4.680 109.904 114.554 0.051 0.000 2.864 83 T HA 0.549 4.929 4.350 0.049 0.000 0.299 83 T C 0.878 175.634 174.700 0.094 0.000 1.166 83 T CA -0.569 61.577 62.100 0.076 0.000 1.007 83 T CB 1.792 70.723 68.868 0.104 0.000 1.219 83 T HN -0.118 nan 8.240 nan 0.000 0.506 84 A N 0.502 123.388 122.820 0.109 0.000 1.940 84 A HA -0.029 4.321 4.320 0.049 0.000 0.219 84 A C 1.902 179.585 177.584 0.166 0.000 1.176 84 A CA 1.393 53.502 52.037 0.119 0.000 0.631 84 A CB -1.217 17.856 19.000 0.120 0.000 0.814 84 A HN 0.908 nan 8.150 nan 0.000 0.446 85 W N 0.616 121.920 121.300 0.006 0.000 2.409 85 W HA -0.110 4.580 4.660 0.050 0.000 0.299 85 W C 1.839 178.363 176.519 0.008 0.000 1.203 85 W CA 1.560 58.908 57.345 0.004 0.000 1.298 85 W CB -0.077 29.380 29.460 -0.006 0.000 1.127 85 W HN 0.529 nan 8.180 nan 0.000 0.528 86 E N 0.359 120.598 120.200 0.064 0.000 2.077 86 E HA -0.236 4.143 4.350 0.049 0.000 0.193 86 E C 1.861 178.414 176.600 -0.078 0.000 0.989 86 E CA 1.473 57.855 56.400 -0.030 0.000 0.800 86 E CB -0.326 29.388 29.700 0.023 0.000 0.746 86 E HN 0.435 nan 8.360 nan 0.000 0.452 87 E N 0.546 120.727 120.200 -0.033 0.000 2.077 87 E HA -0.189 4.191 4.350 0.049 0.000 0.193 87 E C 2.097 178.658 176.600 -0.064 0.000 0.989 87 E CA 0.893 57.284 56.400 -0.014 0.000 0.800 87 E CB -0.109 29.608 29.700 0.029 0.000 0.746 87 E HN 0.201 nan 8.360 nan 0.000 0.452 88 A N 1.336 124.070 122.820 -0.143 0.000 1.902 88 A HA -0.209 4.141 4.320 0.049 0.000 0.217 88 A C 2.150 179.566 177.584 -0.279 0.000 1.181 88 A CA 1.144 53.046 52.037 -0.225 0.000 0.623 88 A CB -0.264 18.522 19.000 -0.356 0.000 0.818 88 A HN 0.089 nan 8.150 nan 0.000 0.443 89 Q N -0.206 119.377 119.800 -0.361 0.000 2.084 89 Q HA -0.100 4.270 4.340 0.049 0.000 0.202 89 Q C 2.365 178.300 176.000 -0.108 0.000 0.978 89 Q CA 1.540 57.209 55.803 -0.224 0.000 0.844 89 Q CB -0.945 27.666 28.738 -0.211 0.000 0.898 89 Q HN 0.462 nan 8.270 nan 0.000 0.426 90 V N 2.388 122.218 119.914 -0.140 0.000 2.282 90 V HA -0.291 3.859 4.120 0.049 0.000 0.249 90 V C 2.282 178.243 176.094 -0.222 0.000 1.057 90 V CA 2.044 64.210 62.300 -0.224 0.000 1.032 90 V CB -0.727 30.951 31.823 -0.242 0.000 0.645 90 V HN 0.387 nan 8.190 nan 0.000 0.447 91 N N -0.126 118.508 118.700 -0.109 0.000 2.104 91 N HA -0.173 4.597 4.740 0.049 0.000 0.190 91 N C 2.148 177.594 175.510 -0.105 0.000 1.024 91 N CA 1.961 54.981 53.050 -0.050 0.000 0.853 91 N CB -0.326 38.152 38.487 -0.014 0.000 1.008 91 N HN 0.440 nan 8.380 nan 0.000 0.424 92 S N -0.097 115.526 115.700 -0.129 0.000 2.356 92 S HA 0.011 4.511 4.470 0.049 0.000 0.223 92 S C 2.014 176.516 174.600 -0.163 0.000 1.032 92 S CA 0.653 58.781 58.200 -0.120 0.000 1.005 92 S CB -0.401 62.744 63.200 -0.092 0.000 0.867 92 S HN 0.412 nan 8.310 nan 0.000 0.449 93 L N 0.742 121.805 121.223 -0.267 0.000 2.093 93 L HA -0.022 4.347 4.340 0.049 0.000 0.208 93 L C 2.672 179.441 176.870 -0.168 0.000 1.085 93 L CA 1.354 55.956 54.840 -0.398 0.000 0.755 93 L CB -0.720 40.909 42.059 -0.717 0.000 0.904 93 L HN 0.483 nan 8.230 nan 0.000 0.435 94 A N -0.564 122.152 122.820 -0.174 0.000 1.930 94 A HA -0.221 4.128 4.320 0.049 0.000 0.217 94 A C 1.764 179.326 177.584 -0.036 0.000 1.175 94 A CA 1.794 53.815 52.037 -0.026 0.000 0.627 94 A CB -0.429 18.526 19.000 -0.076 0.000 0.815 94 A HN 0.397 nan 8.150 nan 0.000 0.443 95 D N -1.094 119.226 120.400 -0.133 0.000 2.149 95 D HA -0.097 4.573 4.640 0.049 0.000 0.201 95 D C 2.060 178.317 176.300 -0.072 0.000 0.972 95 D CA 1.426 55.337 54.000 -0.148 0.000 0.835 95 D CB -0.231 40.495 40.800 -0.124 0.000 0.966 95 D HN 0.475 nan 8.370 nan 0.000 0.476 96 Q N -0.627 119.153 119.800 -0.032 0.000 2.119 96 Q HA -0.169 4.200 4.340 0.049 0.000 0.201 96 Q C 1.844 177.814 176.000 -0.050 0.000 0.972 96 Q CA 1.048 56.862 55.803 0.019 0.000 0.847 96 Q CB -0.481 28.308 28.738 0.085 0.000 0.903 96 Q HN 0.377 nan 8.270 nan 0.000 0.433 97 Y N 0.790 120.965 120.300 -0.209 0.000 2.165 97 Y HA -0.180 4.399 4.550 0.049 0.000 0.286 97 Y C 1.771 177.612 175.900 -0.098 0.000 1.155 97 Y CA 1.822 59.680 58.100 -0.404 0.000 1.164 97 Y CB -0.105 38.334 38.460 -0.035 0.000 0.978 97 Y HN 0.042 nan 8.280 nan 0.000 0.513 98 K N -0.114 120.222 120.400 -0.105 0.000 2.063 98 K HA -0.201 4.149 4.320 0.049 0.000 0.208 98 K C 1.687 178.216 176.600 -0.118 0.000 1.048 98 K CA 1.746 57.966 56.287 -0.111 0.000 0.928 98 K CB -0.244 32.229 32.500 -0.046 0.000 0.713 98 K HN 0.355 nan 8.250 nan 0.000 0.442 99 D N -0.220 120.129 120.400 -0.085 0.000 2.117 99 D HA -0.196 4.474 4.640 0.049 0.000 0.197 99 D C 1.710 177.982 176.300 -0.047 0.000 0.987 99 D CA 1.057 55.027 54.000 -0.050 0.000 0.829 99 D CB -0.422 40.374 40.800 -0.007 0.000 0.961 99 D HN 0.253 nan 8.370 nan 0.000 0.460 100 Y N 1.962 122.120 120.300 -0.236 0.000 2.128 100 Y HA -0.227 4.353 4.550 0.050 0.000 0.284 100 Y C 2.286 178.117 175.900 -0.115 0.000 1.154 100 Y CA 1.818 59.786 58.100 -0.221 0.000 1.149 100 Y CB -0.506 37.609 38.460 -0.574 0.000 0.976 100 Y HN -0.148 nan 8.280 nan 0.000 0.505 101 S N -0.134 115.325 115.700 -0.401 0.000 2.399 101 S HA -0.194 4.306 4.470 0.049 0.000 0.231 101 S C 2.092 176.554 174.600 -0.230 0.000 1.022 101 S CA 1.367 59.354 58.200 -0.355 0.000 0.983 101 S CB -0.492 62.571 63.200 -0.228 0.000 0.803 101 S HN 0.552 nan 8.310 nan 0.000 0.480 102 S N 1.566 117.162 115.700 -0.174 0.000 2.383 102 S HA -0.078 4.421 4.470 0.049 0.000 0.227 102 S C 1.841 176.349 174.600 -0.153 0.000 1.026 102 S CA 0.876 58.997 58.200 -0.133 0.000 0.981 102 S CB -0.232 62.916 63.200 -0.088 0.000 0.818 102 S HN 0.576 nan 8.310 nan 0.000 0.472 103 E N 1.352 121.461 120.200 -0.152 0.000 2.106 103 E HA -0.010 4.370 4.350 0.049 0.000 0.192 103 E C 2.096 178.585 176.600 -0.184 0.000 0.984 103 E CA 0.971 57.297 56.400 -0.122 0.000 0.806 103 E CB -0.176 29.492 29.700 -0.053 0.000 0.750 103 E HN 0.502 nan 8.360 nan 0.000 0.458 104 A N 1.123 123.737 122.820 -0.344 0.000 2.169 104 A HA -0.048 4.302 4.320 0.049 0.000 0.212 104 A C 1.924 179.175 177.584 -0.555 0.000 1.153 104 A CA 0.412 52.153 52.037 -0.492 0.000 0.756 104 A CB -0.284 18.173 19.000 -0.905 0.000 0.813 104 A HN 0.045 nan 8.150 nan 0.000 0.471 105 R N 0.371 120.664 120.500 -0.346 0.000 2.103 105 R HA -0.149 4.221 4.340 0.049 0.000 0.242 105 R C -0.974 175.230 176.300 -0.160 0.000 1.142 105 R CA 2.177 58.148 56.100 -0.216 0.000 0.960 105 R CB -1.127 29.011 30.300 -0.270 0.000 0.858 105 R HN 0.358 nan 8.270 nan 0.000 0.439 106 P HA -0.196 nan 4.420 nan 0.000 0.216 106 P C 0.615 177.960 177.300 0.075 0.000 1.153 106 P CA 1.208 64.289 63.100 -0.032 0.000 0.858 106 P CB -0.206 31.483 31.700 -0.019 0.000 0.789 107 Y N -0.683 119.574 120.300 -0.072 0.000 2.163 107 Y HA -0.140 4.441 4.550 0.051 0.000 0.288 107 Y C 2.150 178.089 175.900 0.065 0.000 1.136 107 Y CA 1.395 59.471 58.100 -0.039 0.000 1.147 107 Y CB -1.134 37.273 38.460 -0.088 0.000 0.987 107 Y HN -0.125 nan 8.280 nan 0.000 0.509 108 F N -1.810 118.064 119.950 -0.128 0.000 2.134 108 F HA -0.320 4.236 4.527 0.049 0.000 0.299 108 F C 2.035 177.705 175.800 -0.217 0.000 1.097 108 F CA 0.822 58.669 58.000 -0.254 0.000 1.264 108 F CB -0.612 38.365 39.000 -0.039 0.000 1.001 108 F HN 0.089 nan 8.300 nan 0.000 0.479 109 Y N 0.349 120.628 120.300 -0.036 0.000 2.224 109 Y HA -0.217 4.364 4.550 0.052 0.000 0.289 109 Y C 2.441 178.240 175.900 -0.169 0.000 1.146 109 Y CA 0.733 58.794 58.100 -0.066 0.000 1.182 109 Y CB -1.065 37.429 38.460 0.058 0.000 0.983 109 Y HN -0.002 nan 8.280 nan 0.000 0.524 110 A N -0.911 121.906 122.820 -0.006 0.000 1.897 110 A HA -0.101 4.248 4.320 0.049 0.000 0.215 110 A C 2.437 179.895 177.584 -0.210 0.000 1.181 110 A CA 1.687 53.677 52.037 -0.080 0.000 0.620 110 A CB -1.108 17.876 19.000 -0.026 0.000 0.821 110 A HN 0.209 nan 8.150 nan 0.000 0.443 111 V N 0.130 119.839 119.914 -0.341 0.000 2.343 111 V HA -0.290 3.860 4.120 0.049 0.000 0.247 111 V C 2.533 178.397 176.094 -0.385 0.000 1.051 111 V CA 2.165 64.256 62.300 -0.349 0.000 1.036 111 V CB -0.703 30.841 31.823 -0.466 0.000 0.654 111 V HN 0.575 nan 8.190 nan 0.000 0.451 112 M N -0.447 118.738 119.600 -0.691 0.000 2.557 112 M HA 0.140 4.649 4.480 0.049 0.000 0.259 112 M C 1.637 177.402 176.300 -0.891 0.000 1.086 112 M CA 1.168 55.829 55.300 -1.065 0.000 1.096 112 M CB -0.131 31.487 32.600 -1.636 0.000 1.424 112 M HN 0.563 nan 8.290 nan 0.000 0.488 113 G N -0.247 108.227 108.800 -0.544 0.000 2.141 113 G HA2 -0.244 3.746 3.960 0.049 0.000 0.242 113 G HA3 -0.244 3.746 3.960 0.049 0.000 0.242 113 G C 0.342 175.146 174.900 -0.160 0.000 0.982 113 G CA -0.135 44.785 45.100 -0.302 0.000 0.662 113 G HN 0.403 nan 8.290 nan 0.000 0.527 114 F N 0.971 120.792 119.950 -0.215 0.000 2.698 114 F HA 0.457 5.014 4.527 0.049 0.000 0.295 114 F C 1.751 177.534 175.800 -0.027 0.000 1.124 114 F CA 0.033 57.903 58.000 -0.217 0.000 1.426 114 F CB 0.068 38.721 39.000 -0.578 0.000 1.120 114 F HN 0.423 nan 8.300 nan 0.000 0.583 115 G N -0.274 108.641 108.800 0.191 0.000 2.680 115 G HA2 0.592 4.582 3.960 0.049 0.000 0.290 115 G HA3 0.592 4.582 3.960 0.049 0.000 0.290 115 G C -2.826 172.138 174.900 0.106 0.000 1.355 115 G CA -1.313 43.911 45.100 0.206 0.000 0.903 115 G HN -0.258 nan 8.290 nan 0.000 0.474 116 P HA 0.626 nan 4.420 nan 0.000 0.276 116 P C 0.282 177.614 177.300 0.053 0.000 1.252 116 P CA 0.389 63.524 63.100 0.058 0.000 0.802 116 P CB 1.541 33.272 31.700 0.051 0.000 1.035 117 G N 0.079 108.905 108.800 0.043 0.000 2.515 117 G HA2 -0.036 3.953 3.960 0.049 0.000 0.686 117 G HA3 -0.036 3.953 3.960 0.049 0.000 0.686 117 G C -1.567 173.361 174.900 0.047 0.000 1.274 117 G CA -0.685 44.442 45.100 0.046 0.000 0.874 117 G HN 0.731 nan 8.290 nan 0.000 0.631 118 D N -0.484 119.947 120.400 0.052 0.000 2.317 118 D HA 0.492 5.161 4.640 0.049 0.000 0.252 118 D C 1.650 178.002 176.300 0.087 0.000 1.174 118 D CA 0.118 54.151 54.000 0.055 0.000 0.866 118 D CB 1.524 42.352 40.800 0.047 0.000 1.127 118 D HN 0.388 nan 8.370 nan 0.000 0.467 119 V N 3.935 123.902 119.914 0.089 0.000 2.295 119 V HA -0.217 3.933 4.120 0.049 0.000 0.246 119 V C 2.223 178.438 176.094 0.202 0.000 1.049 119 V CA 2.069 64.461 62.300 0.153 0.000 1.024 119 V CB -0.680 31.198 31.823 0.091 0.000 0.648 119 V HN 0.765 nan 8.190 nan 0.000 0.447 120 E N -0.133 120.140 120.200 0.123 0.000 2.085 120 E HA -0.243 4.137 4.350 0.049 0.000 0.194 120 E C 2.186 178.830 176.600 0.072 0.000 0.994 120 E CA 1.997 58.453 56.400 0.094 0.000 0.801 120 E CB -0.138 29.599 29.700 0.062 0.000 0.743 120 E HN 0.636 nan 8.360 nan 0.000 0.453 121 T N 1.139 115.735 114.554 0.070 0.000 2.737 121 T HA -0.088 4.291 4.350 0.049 0.000 0.265 121 T C 1.889 176.623 174.700 0.056 0.000 1.038 121 T CA 1.087 63.219 62.100 0.052 0.000 1.144 121 T CB -0.165 68.731 68.868 0.047 0.000 0.866 121 T HN 0.143 nan 8.240 nan 0.000 0.434 122 L N 0.753 122.036 121.223 0.101 0.000 2.083 122 L HA -0.081 4.289 4.340 0.049 0.000 0.209 122 L C 2.679 179.561 176.870 0.020 0.000 1.083 122 L CA 1.268 56.183 54.840 0.125 0.000 0.752 122 L CB -0.457 41.755 42.059 0.254 0.000 0.899 122 L HN 0.210 nan 8.230 nan 0.000 0.433 123 K N 1.105 121.468 120.400 -0.062 0.000 2.032 123 K HA -0.245 4.104 4.320 0.049 0.000 0.209 123 K C 2.198 178.714 176.600 -0.140 0.000 1.048 123 K CA 2.029 58.057 56.287 -0.431 0.000 0.927 123 K CB 0.025 32.391 32.500 -0.224 0.000 0.712 123 K HN 0.366 nan 8.250 nan 0.000 0.441 124 K N -1.026 119.347 120.400 -0.044 0.000 2.211 124 K HA -0.041 4.309 4.320 0.049 0.000 0.201 124 K C 1.126 177.718 176.600 -0.013 0.000 1.052 124 K CA 1.374 57.651 56.287 -0.016 0.000 0.973 124 K CB 0.125 32.626 32.500 0.001 0.000 0.766 124 K HN -0.012 nan 8.250 nan 0.000 0.466 125 D N 0.595 120.992 120.400 -0.005 0.000 2.213 125 D HA 0.033 4.702 4.640 0.049 0.000 0.205 125 D C 1.730 178.027 176.300 -0.005 0.000 0.961 125 D CA 0.701 54.701 54.000 -0.001 0.000 0.853 125 D CB 0.310 41.116 40.800 0.010 0.000 0.967 125 D HN 0.194 nan 8.370 nan 0.000 0.496 126 I N -0.897 119.671 120.570 -0.005 0.000 3.570 126 I HA 0.010 4.210 4.170 0.049 0.000 0.270 126 I C 1.810 177.918 176.117 -0.014 0.000 1.162 126 I CA 0.090 61.389 61.300 -0.003 0.000 1.413 126 I CB -0.966 37.047 38.000 0.021 0.000 1.437 126 I HN -0.118 nan 8.210 nan 0.000 0.457 127 F N 2.321 122.152 119.950 -0.198 0.000 2.098 127 F HA -0.065 4.492 4.527 0.050 0.000 0.294 127 F C 2.269 178.046 175.800 -0.039 0.000 1.107 127 F CA 1.727 59.594 58.000 -0.222 0.000 1.234 127 F CB -0.427 38.206 39.000 -0.611 0.000 1.002 127 F HN -0.117 nan 8.300 nan 0.000 0.472 128 L N 0.257 121.328 121.223 -0.253 0.000 2.046 128 L HA -0.125 4.244 4.340 0.049 0.000 0.208 128 L C -0.522 176.273 176.870 -0.123 0.000 1.077 128 L CA 1.180 55.877 54.840 -0.239 0.000 0.747 128 L CB -1.944 40.088 42.059 -0.045 0.000 0.896 128 L HN 0.134 nan 8.230 nan 0.000 0.432 129 P HA -0.172 nan 4.420 nan 0.000 0.215 129 P C 1.469 178.745 177.300 -0.039 0.000 1.153 129 P CA 1.740 64.812 63.100 -0.046 0.000 0.853 129 P CB 0.010 31.692 31.700 -0.030 0.000 0.788 130 A N -0.971 121.825 122.820 -0.040 0.000 1.877 130 A HA -0.209 4.141 4.320 0.049 0.000 0.216 130 A C 2.134 179.819 177.584 0.169 0.000 1.186 130 A CA 1.466 53.552 52.037 0.082 0.000 0.620 130 A CB -1.850 17.202 19.000 0.087 0.000 0.822 130 A HN 0.163 nan 8.150 nan 0.000 0.443 131 F N 1.022 120.871 119.950 -0.168 0.000 2.102 131 F HA -0.160 4.397 4.527 0.049 0.000 0.298 131 F C 2.170 177.816 175.800 -0.257 0.000 1.105 131 F CA 2.262 60.094 58.000 -0.280 0.000 1.239 131 F CB -0.319 38.207 39.000 -0.790 0.000 0.991 131 F HN 0.363 nan 8.300 nan 0.000 0.474 132 E N 0.085 120.154 120.200 -0.220 0.000 2.106 132 E HA -0.231 4.149 4.350 0.049 0.000 0.192 132 E C 2.160 178.610 176.600 -0.249 0.000 0.984 132 E CA 1.153 57.452 56.400 -0.169 0.000 0.806 132 E CB -0.210 29.514 29.700 0.041 0.000 0.750 132 E HN 0.437 nan 8.360 nan 0.000 0.458 133 K N 0.694 120.955 120.400 -0.231 0.000 2.025 133 K HA -0.169 4.181 4.320 0.049 0.000 0.207 133 K C 1.973 178.213 176.600 -0.600 0.000 1.049 133 K CA 1.210 57.277 56.287 -0.368 0.000 0.933 133 K CB -0.197 32.197 32.500 -0.176 0.000 0.714 133 K HN 0.089 nan 8.250 nan 0.000 0.438 134 F N 0.017 119.682 119.950 -0.475 0.000 2.163 134 F HA -0.138 4.419 4.527 0.050 0.000 0.297 134 F C 1.571 177.002 175.800 -0.614 0.000 1.094 134 F CA 0.946 58.704 58.000 -0.404 0.000 1.290 134 F CB -0.034 38.719 39.000 -0.411 0.000 1.017 134 F HN 0.032 nan 8.300 nan 0.000 0.483 135 Y N 0.696 120.258 120.300 -1.230 0.000 2.352 135 Y HA -0.026 4.553 4.550 0.049 0.000 0.292 135 Y C 2.568 177.781 175.900 -1.146 0.000 1.136 135 Y CA 1.163 58.305 58.100 -1.597 0.000 1.227 135 Y CB -1.132 35.766 38.460 -2.604 0.000 0.991 135 Y HN 0.145 nan 8.280 nan 0.000 0.545 136 G N -1.159 107.233 108.800 -0.679 0.000 2.408 136 G HA2 -0.218 3.771 3.960 0.049 0.000 0.217 136 G HA3 -0.218 3.771 3.960 0.049 0.000 0.217 136 G C 1.580 176.309 174.900 -0.285 0.000 1.150 136 G CA 0.529 45.449 45.100 -0.299 0.000 0.776 136 G HN 0.421 nan 8.290 nan 0.000 0.542 137 F N 0.418 120.164 119.950 -0.340 0.000 2.186 137 F HA 0.068 4.624 4.527 0.049 0.000 0.299 137 F C 2.576 178.158 175.800 -0.363 0.000 1.090 137 F CA 0.066 57.904 58.000 -0.271 0.000 1.307 137 F CB -0.159 38.681 39.000 -0.266 0.000 1.019 137 F HN 0.026 nan 8.300 nan 0.000 0.489 138 L N -0.318 120.554 121.223 -0.585 0.000 2.042 138 L HA -0.222 4.148 4.340 0.049 0.000 0.210 138 L C 2.377 179.068 176.870 -0.298 0.000 1.076 138 L CA 0.788 55.235 54.840 -0.655 0.000 0.749 138 L CB -0.770 40.629 42.059 -1.101 0.000 0.893 138 L HN 0.006 nan 8.230 nan 0.000 0.432 139 V N 0.068 119.840 119.914 -0.237 0.000 2.343 139 V HA -0.270 3.880 4.120 0.049 0.000 0.247 139 V C 2.224 178.311 176.094 -0.013 0.000 1.051 139 V CA 1.784 64.038 62.300 -0.078 0.000 1.036 139 V CB -0.714 31.112 31.823 0.005 0.000 0.654 139 V HN 0.491 nan 8.190 nan 0.000 0.451 140 N N 0.014 118.732 118.700 0.029 0.000 2.069 140 N HA -0.156 4.613 4.740 0.049 0.000 0.191 140 N C 1.659 177.176 175.510 0.012 0.000 1.031 140 N CA 1.562 54.640 53.050 0.047 0.000 0.852 140 N CB -0.554 38.002 38.487 0.116 0.000 1.018 140 N HN 0.424 nan 8.380 nan 0.000 0.423 141 F N 1.281 121.161 119.950 -0.117 0.000 2.102 141 F HA -0.024 4.533 4.527 0.050 0.000 0.298 141 F C 2.266 178.007 175.800 -0.098 0.000 1.105 141 F CA 0.715 58.641 58.000 -0.122 0.000 1.239 141 F CB -0.659 38.233 39.000 -0.181 0.000 0.991 141 F HN -0.021 nan 8.300 nan 0.000 0.474 142 L N -0.389 120.866 121.223 0.053 0.000 2.042 142 L HA -0.260 4.109 4.340 0.049 0.000 0.210 142 L C 2.359 179.232 176.870 0.005 0.000 1.076 142 L CA 1.520 56.367 54.840 0.012 0.000 0.749 142 L CB -0.631 41.413 42.059 -0.026 0.000 0.893 142 L HN 0.097 nan 8.230 nan 0.000 0.432 143 K N -0.179 120.216 120.400 -0.009 0.000 2.097 143 K HA -0.089 4.261 4.320 0.049 0.000 0.205 143 K C 2.234 178.815 176.600 -0.032 0.000 1.050 143 K CA 1.200 57.478 56.287 -0.015 0.000 0.938 143 K CB -0.179 32.312 32.500 -0.016 0.000 0.718 143 K HN 0.270 nan 8.250 nan 0.000 0.442 144 A N 0.818 123.597 122.820 -0.068 0.000 1.930 144 A HA -0.110 4.240 4.320 0.049 0.000 0.217 144 A C 2.154 179.704 177.584 -0.057 0.000 1.175 144 A CA 1.642 53.621 52.037 -0.097 0.000 0.627 144 A CB -0.327 18.546 19.000 -0.212 0.000 0.815 144 A HN 0.133 nan 8.150 nan 0.000 0.443 145 S N -1.747 113.936 115.700 -0.027 0.000 2.414 145 S HA 0.263 4.763 4.470 0.049 0.000 0.227 145 S C 1.625 176.250 174.600 0.042 0.000 1.022 145 S CA 1.055 59.268 58.200 0.023 0.000 0.958 145 S CB -0.226 63.017 63.200 0.072 0.000 0.797 145 S HN 1.635 nan 8.310 nan 0.000 0.493 146 G N 1.076 109.896 108.800 0.032 0.000 2.155 146 G HA2 -0.301 3.688 3.960 0.049 0.000 0.257 146 G HA3 -0.301 3.688 3.960 0.049 0.000 0.257 146 G C 0.761 175.691 174.900 0.051 0.000 0.983 146 G CA 0.965 46.084 45.100 0.031 0.000 0.676 146 G HN 0.851 nan 8.290 nan 0.000 0.528 147 S N -2.227 113.522 115.700 0.082 0.000 2.604 147 S HA 0.489 4.988 4.470 0.049 0.000 0.235 147 S C 2.024 176.640 174.600 0.028 0.000 1.043 147 S CA 1.319 59.592 58.200 0.121 0.000 0.997 147 S CB 0.869 64.228 63.200 0.266 0.000 0.956 147 S HN 2.256 nan 8.310 nan 0.000 0.535 148 G N 0.579 109.364 108.800 -0.025 0.000 2.194 148 G HA2 -0.193 3.796 3.960 0.049 0.000 0.236 148 G HA3 -0.193 3.796 3.960 0.049 0.000 0.236 148 G C -0.126 174.623 174.900 -0.252 0.000 0.987 148 G CA 0.055 45.050 45.100 -0.174 0.000 0.635 148 G HN 0.497 nan 8.290 nan 0.000 0.520 149 F N -0.464 119.541 119.950 0.092 0.000 2.497 149 F HA 0.704 5.260 4.527 0.049 0.000 0.331 149 F C 1.638 177.485 175.800 0.078 0.000 1.060 149 F CA -0.963 57.104 58.000 0.112 0.000 0.989 149 F CB 1.144 40.173 39.000 0.048 0.000 1.245 149 F HN -0.108 nan 8.300 nan 0.000 0.486 150 L N 0.602 121.982 121.223 0.261 0.000 2.131 150 L HA 0.062 4.432 4.340 0.049 0.000 0.206 150 L C -0.167 176.808 176.870 0.175 0.000 1.087 150 L CA 0.791 55.692 54.840 0.101 0.000 0.767 150 L CB -0.081 41.937 42.059 -0.069 0.000 0.917 150 L HN 0.248 nan 8.230 nan 0.000 0.441 151 V N -0.105 119.888 119.914 0.132 0.000 2.443 151 V HA 0.678 4.827 4.120 0.049 0.000 0.293 151 V C 0.508 176.636 176.094 0.057 0.000 1.021 151 V CA -0.297 62.059 62.300 0.094 0.000 0.848 151 V CB 0.669 32.513 31.823 0.035 0.000 0.998 151 V HN 0.508 nan 8.190 nan 0.000 0.424 152 G N 4.966 113.802 108.800 0.060 0.000 2.569 152 G HA2 -0.217 3.773 3.960 0.049 0.000 0.259 152 G HA3 -0.217 3.773 3.960 0.049 0.000 0.259 152 G C 0.067 175.009 174.900 0.071 0.000 1.263 152 G CA 0.462 45.588 45.100 0.044 0.000 0.928 152 G HN 0.648 nan 8.290 nan 0.000 0.572 153 D N 0.851 121.260 120.400 0.015 0.000 2.395 153 D HA 0.410 5.079 4.640 0.049 0.000 0.213 153 D C 1.016 177.230 176.300 -0.145 0.000 1.110 153 D CA 1.133 55.165 54.000 0.055 0.000 0.835 153 D CB 0.377 41.204 40.800 0.045 0.000 0.965 153 D HN 0.899 nan 8.370 nan 0.000 0.505 154 S N -0.865 114.518 115.700 -0.528 0.000 2.625 154 S HA 0.422 4.921 4.470 0.049 0.000 0.271 154 S C -0.729 173.128 174.600 -1.238 0.000 1.161 154 S CA -1.032 56.513 58.200 -1.092 0.000 0.820 154 S CB 1.842 64.768 63.200 -0.456 0.000 1.137 154 S HN -0.026 nan 8.310 nan 0.000 0.470 155 L N 2.657 123.167 121.223 -1.189 0.000 2.540 155 L HA 0.475 4.845 4.340 0.049 0.000 0.276 155 L C 0.405 177.076 176.870 -0.332 0.000 1.212 155 L CA 1.249 55.737 54.840 -0.588 0.000 0.893 155 L CB 0.202 42.012 42.059 -0.415 0.000 1.138 155 L HN 1.073 nan 8.230 nan 0.000 0.491 156 T N 1.516 115.966 114.554 -0.174 0.000 2.907 156 T HA 0.297 4.676 4.350 0.049 0.000 0.290 156 T C 0.903 175.570 174.700 -0.055 0.000 1.066 156 T CA -0.233 61.797 62.100 -0.116 0.000 1.012 156 T CB 0.818 69.597 68.868 -0.148 0.000 1.184 156 T HN 0.802 nan 8.240 nan 0.000 0.522 157 W N 0.741 121.987 121.300 -0.090 0.000 2.421 157 W HA -0.039 4.651 4.660 0.050 0.000 0.270 157 W C 1.129 177.632 176.519 -0.027 0.000 1.233 157 W CA 0.317 57.618 57.345 -0.073 0.000 1.226 157 W CB -0.778 28.639 29.460 -0.072 0.000 1.121 157 W HN 0.529 nan 8.180 nan 0.000 0.579 158 I N 2.445 122.670 120.570 -0.576 0.000 2.546 158 I HA -0.209 3.990 4.170 0.049 0.000 0.255 158 I C 2.040 178.044 176.117 -0.188 0.000 1.163 158 I CA 1.569 62.540 61.300 -0.548 0.000 1.457 158 I CB -0.605 36.959 38.000 -0.727 0.000 1.092 158 I HN -0.190 nan 8.210 nan 0.000 0.434 159 D N 0.321 120.694 120.400 -0.046 0.000 2.104 159 D HA -0.194 4.476 4.640 0.049 0.000 0.194 159 D C 2.279 178.667 176.300 0.147 0.000 0.994 159 D CA 1.556 55.660 54.000 0.172 0.000 0.830 159 D CB -0.245 40.688 40.800 0.221 0.000 0.959 159 D HN 0.353 nan 8.370 nan 0.000 0.452 160 L N 0.843 122.122 121.223 0.092 0.000 2.017 160 L HA -0.170 4.199 4.340 0.049 0.000 0.208 160 L C 2.678 179.634 176.870 0.143 0.000 1.073 160 L CA 1.257 56.162 54.840 0.109 0.000 0.745 160 L CB -0.446 41.676 42.059 0.105 0.000 0.894 160 L HN -0.030 nan 8.230 nan 0.000 0.432 161 A N 0.026 122.933 122.820 0.145 0.000 1.898 161 A HA -0.157 4.192 4.320 0.049 0.000 0.216 161 A C 2.180 179.809 177.584 0.075 0.000 1.181 161 A CA 1.367 53.495 52.037 0.151 0.000 0.620 161 A CB -0.452 18.670 19.000 0.204 0.000 0.819 161 A HN 0.266 nan 8.150 nan 0.000 0.442 162 I N -0.094 120.459 120.570 -0.029 0.000 2.286 162 I HA -0.160 4.040 4.170 0.049 0.000 0.245 162 I C 2.944 179.187 176.117 0.209 0.000 1.104 162 I CA 1.292 62.569 61.300 -0.039 0.000 1.397 162 I CB -1.611 36.252 38.000 -0.228 0.000 1.072 162 I HN 0.351 nan 8.210 nan 0.000 0.417 163 A N 0.172 123.155 122.820 0.272 0.000 1.940 163 A HA -0.282 4.068 4.320 0.049 0.000 0.219 163 A C 2.265 179.983 177.584 0.223 0.000 1.176 163 A CA 2.014 54.202 52.037 0.251 0.000 0.631 163 A CB -0.608 18.445 19.000 0.088 0.000 0.814 163 A HN 0.428 nan 8.150 nan 0.000 0.446 164 Q N -0.901 119.031 119.800 0.220 0.000 2.123 164 Q HA -0.169 4.201 4.340 0.049 0.000 0.199 164 Q C 1.975 178.141 176.000 0.277 0.000 0.966 164 Q CA 1.951 57.883 55.803 0.216 0.000 0.845 164 Q CB -0.532 28.332 28.738 0.210 0.000 0.907 164 Q HN 0.795 nan 8.270 nan 0.000 0.439 165 H N -0.584 118.646 119.070 0.266 0.000 2.321 165 H HA 0.010 4.597 4.556 0.050 0.000 0.300 165 H C 1.816 177.384 175.328 0.401 0.000 1.087 165 H CA 1.949 58.219 56.048 0.371 0.000 1.319 165 H CB -0.096 29.982 29.762 0.527 0.000 1.379 165 H HN 0.274 nan 8.280 nan 0.000 0.501 166 S N 0.580 116.683 115.700 0.672 0.000 2.359 166 S HA -0.148 4.352 4.470 0.049 0.000 0.224 166 S C 2.486 177.189 174.600 0.170 0.000 1.035 166 S CA 1.193 59.715 58.200 0.537 0.000 1.018 166 S CB -0.552 62.943 63.200 0.492 0.000 0.876 166 S HN 0.646 nan 8.310 nan 0.000 0.448 167 A N 1.990 124.894 122.820 0.140 0.000 1.902 167 A HA -0.174 4.175 4.320 0.049 0.000 0.217 167 A C 1.829 179.438 177.584 0.042 0.000 1.181 167 A CA 1.820 53.884 52.037 0.045 0.000 0.623 167 A CB -0.747 18.290 19.000 0.061 0.000 0.818 167 A HN 0.362 nan 8.150 nan 0.000 0.443 168 D N 0.058 120.512 120.400 0.089 0.000 2.097 168 D HA -0.115 4.555 4.640 0.049 0.000 0.195 168 D C 1.957 178.288 176.300 0.052 0.000 0.989 168 D CA 1.037 55.063 54.000 0.044 0.000 0.827 168 D CB -0.365 40.445 40.800 0.018 0.000 0.966 168 D HN 0.440 nan 8.370 nan 0.000 0.456 169 L N 0.262 121.572 121.223 0.144 0.000 2.046 169 L HA -0.117 4.252 4.340 0.049 0.000 0.208 169 L C 2.485 179.422 176.870 0.112 0.000 1.077 169 L CA 0.703 55.661 54.840 0.196 0.000 0.747 169 L CB -0.287 42.056 42.059 0.473 0.000 0.896 169 L HN 0.034 nan 8.230 nan 0.000 0.432 170 I N -0.110 120.449 120.570 -0.017 0.000 2.179 170 I HA -0.282 3.918 4.170 0.049 0.000 0.242 170 I C 2.826 178.925 176.117 -0.030 0.000 1.088 170 I CA 1.203 62.445 61.300 -0.097 0.000 1.357 170 I CB -0.497 37.337 38.000 -0.277 0.000 1.051 170 I HN 0.185 nan 8.210 nan 0.000 0.409 171 A N 0.717 123.520 122.820 -0.029 0.000 1.948 171 A HA -0.237 4.112 4.320 0.049 0.000 0.220 171 A C 2.131 179.704 177.584 -0.019 0.000 1.177 171 A CA 1.766 53.788 52.037 -0.025 0.000 0.636 171 A CB -0.476 18.506 19.000 -0.031 0.000 0.815 171 A HN 0.391 nan 8.150 nan 0.000 0.449 172 K N -1.640 118.756 120.400 -0.006 0.000 2.417 172 K HA 0.291 4.640 4.320 0.049 0.000 0.196 172 K C 0.827 177.438 176.600 0.018 0.000 1.023 172 K CA 0.446 56.730 56.287 -0.006 0.000 1.122 172 K CB 0.093 32.589 32.500 -0.007 0.000 0.850 172 K HN 0.664 nan 8.250 nan 0.000 0.521 173 G N 0.729 109.547 108.800 0.030 0.000 2.168 173 G HA2 -0.188 3.802 3.960 0.049 0.000 0.197 173 G HA3 -0.188 3.802 3.960 0.049 0.000 0.197 173 G C 0.339 175.285 174.900 0.077 0.000 0.997 173 G CA -0.491 44.635 45.100 0.044 0.000 0.658 173 G HN 0.439 nan 8.290 nan 0.000 0.513 174 G N -0.189 108.675 108.800 0.107 0.000 2.544 174 G HA2 0.440 4.429 3.960 0.049 0.000 0.242 174 G HA3 0.440 4.429 3.960 0.049 0.000 0.242 174 G C -0.496 174.550 174.900 0.244 0.000 1.247 174 G CA 0.517 45.718 45.100 0.168 0.000 0.840 174 G HN 0.304 nan 8.290 nan 0.000 0.578 175 D N 0.657 121.195 120.400 0.231 0.000 2.373 175 D HA 0.286 4.955 4.640 0.049 0.000 0.227 175 D C -0.276 176.239 176.300 0.358 0.000 1.091 175 D CA -0.752 53.395 54.000 0.245 0.000 0.840 175 D CB 0.649 41.529 40.800 0.133 0.000 1.060 175 D HN 0.072 nan 8.370 nan 0.000 0.502 176 F N 2.135 122.179 119.950 0.157 0.000 2.660 176 F HA 0.155 4.711 4.527 0.049 0.000 0.297 176 F C 2.175 178.066 175.800 0.150 0.000 1.132 176 F CA -0.194 57.951 58.000 0.242 0.000 1.372 176 F CB -0.035 39.113 39.000 0.247 0.000 1.003 176 F HN 0.311 nan 8.300 nan 0.000 0.524 177 S N 0.029 115.832 115.700 0.173 0.000 2.387 177 S HA -0.222 4.278 4.470 0.049 0.000 0.230 177 S C 2.089 176.639 174.600 -0.082 0.000 1.035 177 S CA 1.427 59.657 58.200 0.051 0.000 1.014 177 S CB -0.104 63.109 63.200 0.021 0.000 0.836 177 S HN 0.417 nan 8.310 nan 0.000 0.466 178 K N -0.361 119.888 120.400 -0.251 0.000 2.432 178 K HA 0.081 4.431 4.320 0.049 0.000 0.196 178 K C -0.389 175.619 176.600 -0.987 0.000 1.038 178 K CA 0.585 56.466 56.287 -0.678 0.000 0.986 178 K CB 0.115 32.006 32.500 -1.014 0.000 0.782 178 K HN 0.365 nan 8.250 nan 0.000 0.485 179 F N 0.531 120.476 119.950 -0.007 0.000 2.593 179 F HA 0.212 4.769 4.527 0.050 0.000 0.336 179 F C -1.924 173.988 175.800 0.187 0.000 1.491 179 F CA -1.870 56.146 58.000 0.027 0.000 1.114 179 F CB 1.319 40.274 39.000 -0.075 0.000 1.468 179 F HN -0.137 nan 8.300 nan 0.000 0.579 180 P HA -0.158 nan 4.420 nan 0.000 0.220 180 P C 0.943 178.373 177.300 0.215 0.000 1.148 180 P CA 1.441 64.671 63.100 0.216 0.000 0.803 180 P CB 0.397 32.165 31.700 0.112 0.000 0.782 181 E N -0.254 120.062 120.200 0.193 0.000 2.118 181 E HA -0.120 4.260 4.350 0.049 0.000 0.195 181 E C 2.002 178.719 176.600 0.196 0.000 0.992 181 E CA 0.891 57.382 56.400 0.152 0.000 0.804 181 E CB -0.727 29.036 29.700 0.105 0.000 0.741 181 E HN 0.159 nan 8.360 nan 0.000 0.458 182 L N 0.513 121.920 121.223 0.306 0.000 2.341 182 L HA 0.019 4.389 4.340 0.049 0.000 0.214 182 L C 2.135 179.259 176.870 0.423 0.000 1.115 182 L CA 1.197 56.255 54.840 0.363 0.000 0.820 182 L CB -0.672 41.682 42.059 0.492 0.000 0.944 182 L HN 0.136 nan 8.230 nan 0.000 0.452 183 K N 0.512 121.153 120.400 0.403 0.000 2.057 183 K HA -0.112 4.238 4.320 0.049 0.000 0.206 183 K C 2.096 178.768 176.600 0.121 0.000 1.050 183 K CA 1.285 57.673 56.287 0.168 0.000 0.935 183 K CB 0.183 32.766 32.500 0.138 0.000 0.715 183 K HN 0.152 nan 8.250 nan 0.000 0.439 184 A N 0.680 123.580 122.820 0.134 0.000 1.902 184 A HA -0.233 4.116 4.320 0.049 0.000 0.217 184 A C 1.973 179.598 177.584 0.067 0.000 1.181 184 A CA 1.974 54.057 52.037 0.077 0.000 0.623 184 A CB -1.001 18.037 19.000 0.063 0.000 0.818 184 A HN 0.687 nan 8.150 nan 0.000 0.443 185 H N -0.170 118.907 119.070 0.011 0.000 2.352 185 H HA -0.003 4.582 4.556 0.049 0.000 0.299 185 H C 2.126 177.448 175.328 -0.010 0.000 1.097 185 H CA 2.087 58.117 56.048 -0.030 0.000 1.311 185 H CB -0.202 29.545 29.762 -0.025 0.000 1.377 185 H HN 0.393 nan 8.280 nan 0.000 0.504 186 A N 0.727 123.612 122.820 0.109 0.000 1.877 186 A HA -0.201 4.149 4.320 0.049 0.000 0.216 186 A C 2.244 179.808 177.584 -0.035 0.000 1.186 186 A CA 1.837 53.899 52.037 0.042 0.000 0.620 186 A CB -0.554 18.502 19.000 0.092 0.000 0.822 186 A HN 0.705 nan 8.150 nan 0.000 0.443 187 E N -0.428 119.759 120.200 -0.022 0.000 2.077 187 E HA -0.220 4.159 4.350 0.049 0.000 0.193 187 E C 2.115 178.682 176.600 -0.055 0.000 0.989 187 E CA 1.443 57.826 56.400 -0.028 0.000 0.800 187 E CB -0.157 29.535 29.700 -0.014 0.000 0.746 187 E HN 0.681 nan 8.360 nan 0.000 0.452 188 K N 0.752 121.090 120.400 -0.103 0.000 2.026 188 K HA -0.173 4.177 4.320 0.049 0.000 0.208 188 K C 2.039 178.558 176.600 -0.136 0.000 1.048 188 K CA 1.243 57.447 56.287 -0.140 0.000 0.929 188 K CB 0.037 32.395 32.500 -0.236 0.000 0.713 188 K HN 0.024 nan 8.250 nan 0.000 0.439 189 I N 1.753 122.197 120.570 -0.211 0.000 2.353 189 I HA -0.201 3.998 4.170 0.049 0.000 0.248 189 I C 2.227 178.333 176.117 -0.018 0.000 1.119 189 I CA 1.363 62.582 61.300 -0.134 0.000 1.417 189 I CB -1.124 36.727 38.000 -0.248 0.000 1.078 189 I HN 0.343 nan 8.210 nan 0.000 0.421 190 Q N 0.351 120.140 119.800 -0.017 0.000 2.369 190 Q HA 0.020 4.390 4.340 0.049 0.000 0.206 190 Q C 2.098 178.122 176.000 0.040 0.000 0.963 190 Q CA 1.142 56.964 55.803 0.033 0.000 0.894 190 Q CB 0.017 28.775 28.738 0.032 0.000 0.965 190 Q HN 0.490 nan 8.270 nan 0.000 0.475 191 A N 0.770 123.603 122.820 0.022 0.000 2.169 191 A HA 0.083 4.432 4.320 0.049 0.000 0.212 191 A C 1.102 178.719 177.584 0.055 0.000 1.153 191 A CA -0.198 51.857 52.037 0.030 0.000 0.756 191 A CB -0.152 18.854 19.000 0.011 0.000 0.813 191 A HN 0.210 nan 8.150 nan 0.000 0.471 192 I N 0.835 121.452 120.570 0.079 0.000 2.826 192 I HA -0.040 4.159 4.170 0.049 0.000 0.295 192 I C -1.378 174.806 176.117 0.112 0.000 1.213 192 I CA -1.030 60.343 61.300 0.122 0.000 1.436 192 I CB 0.774 38.891 38.000 0.194 0.000 1.348 192 I HN 0.103 nan 8.210 nan 0.000 0.570 193 P HA -0.221 nan 4.420 nan 0.000 0.215 193 P C 1.152 178.499 177.300 0.078 0.000 1.157 193 P CA 1.405 64.544 63.100 0.065 0.000 0.874 193 P CB 0.153 31.876 31.700 0.038 0.000 0.790 194 Q N -1.184 118.661 119.800 0.074 0.000 2.124 194 Q HA -0.128 4.241 4.340 0.049 0.000 0.202 194 Q C 2.027 178.130 176.000 0.171 0.000 0.977 194 Q CA 1.260 57.113 55.803 0.083 0.000 0.850 194 Q CB -0.750 27.996 28.738 0.013 0.000 0.901 194 Q HN 0.231 nan 8.270 nan 0.000 0.429 195 I N 0.622 121.307 120.570 0.192 0.000 2.286 195 I HA -0.194 4.006 4.170 0.049 0.000 0.245 195 I C 2.147 178.390 176.117 0.210 0.000 1.104 195 I CA 1.353 62.791 61.300 0.230 0.000 1.397 195 I CB -1.056 37.060 38.000 0.193 0.000 1.072 195 I HN 0.254 nan 8.210 nan 0.000 0.417 196 K N 1.367 121.850 120.400 0.138 0.000 2.057 196 K HA -0.257 4.092 4.320 0.049 0.000 0.207 196 K C 2.193 178.847 176.600 0.090 0.000 1.049 196 K CA 1.706 58.049 56.287 0.093 0.000 0.931 196 K CB 0.056 32.593 32.500 0.063 0.000 0.714 196 K HN -0.041 nan 8.250 nan 0.000 0.440 197 K N 0.823 121.290 120.400 0.112 0.000 2.026 197 K HA -0.192 4.157 4.320 0.049 0.000 0.208 197 K C 1.865 178.553 176.600 0.146 0.000 1.048 197 K CA 1.752 58.103 56.287 0.107 0.000 0.929 197 K CB -0.653 31.914 32.500 0.112 0.000 0.713 197 K HN 0.484 nan 8.250 nan 0.000 0.439 198 W N 0.921 122.246 121.300 0.043 0.000 2.338 198 W HA -0.220 4.467 4.660 0.046 0.000 0.304 198 W C 1.536 178.084 176.519 0.048 0.000 1.212 198 W CA 1.514 58.892 57.345 0.055 0.000 1.264 198 W CB -0.197 29.309 29.460 0.077 0.000 1.142 198 W HN 0.086 nan 8.180 nan 0.000 0.512 199 I N 1.079 121.609 120.570 -0.067 0.000 2.286 199 I HA -0.307 3.892 4.170 0.049 0.000 0.248 199 I C 2.153 178.147 176.117 -0.206 0.000 1.115 199 I CA 1.703 62.894 61.300 -0.181 0.000 1.392 199 I CB -0.504 37.485 38.000 -0.017 0.000 1.065 199 I HN -0.023 nan 8.210 nan 0.000 0.418 200 E N -0.345 119.782 120.200 -0.122 0.000 2.358 200 E HA -0.133 4.246 4.350 0.049 0.000 0.195 200 E C 1.839 178.351 176.600 -0.146 0.000 1.010 200 E CA 1.561 57.897 56.400 -0.105 0.000 0.856 200 E CB 0.081 29.753 29.700 -0.047 0.000 0.795 200 E HN 0.601 nan 8.360 nan 0.000 0.504 201 T N -1.497 112.927 114.554 -0.216 0.000 2.969 201 T HA 0.073 4.453 4.350 0.049 0.000 0.250 201 T C 0.955 175.431 174.700 -0.373 0.000 1.021 201 T CA -0.584 61.387 62.100 -0.214 0.000 1.003 201 T CB -0.079 68.734 68.868 -0.091 0.000 1.040 201 T HN 0.029 nan 8.240 nan 0.000 0.492 202 R N 1.986 122.042 120.500 -0.739 0.000 2.784 202 R HA 0.365 4.735 4.340 0.049 0.000 0.266 202 R C -2.688 173.379 176.300 -0.388 0.000 1.044 202 R CA -1.263 54.307 56.100 -0.884 0.000 1.151 202 R CB -1.189 28.240 30.300 -1.451 0.000 1.037 202 R HN 0.026 nan 8.270 nan 0.000 0.478 203 P HA -0.046 nan 4.420 nan 0.000 0.264 203 P C -0.821 176.406 177.300 -0.122 0.000 1.183 203 P CA -0.132 62.897 63.100 -0.119 0.000 0.763 203 P CB 0.538 32.216 31.700 -0.036 0.000 0.807 204 V N 4.264 124.113 119.914 -0.107 0.000 2.389 204 V HA 0.268 4.417 4.120 0.049 0.000 0.264 204 V C 0.718 176.756 176.094 -0.093 0.000 1.049 204 V CA 0.208 62.445 62.300 -0.106 0.000 0.932 204 V CB 0.112 31.874 31.823 -0.103 0.000 1.011 204 V HN 0.733 nan 8.190 nan 0.000 0.475 205 T N 2.899 117.397 114.554 -0.095 0.000 2.916 205 T HA 0.556 4.936 4.350 0.049 0.000 0.292 205 T C -1.771 172.805 174.700 -0.207 0.000 1.055 205 T CA -1.765 60.271 62.100 -0.107 0.000 1.009 205 T CB 2.019 70.868 68.868 -0.031 0.000 1.118 205 T HN 0.319 nan 8.240 nan 0.000 0.497 206 P HA 0.157 nan 4.420 nan 0.000 0.216 206 P C -0.281 176.465 177.300 -0.923 0.000 1.153 206 P CA 0.958 63.599 63.100 -0.765 0.000 0.848 206 P CB -0.011 31.005 31.700 -1.141 0.000 0.787 207 F N 0.000 119.905 119.950 -0.075 0.000 2.286 207 F HA 0.000 4.554 4.527 0.045 0.000 0.279 207 F CA 0.000 57.959 58.000 -0.069 0.000 1.383 207 F CB 0.000 38.932 39.000 -0.114 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574