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 3a6u_1_A DATA FIRST_RESID 4 DATA SEQUENCE LQIAVGIIRN ENNEIFITRR AADAHMANKL EFPGGKIEMG ETPEQAVVRE DATA SEQUENCE LQEEVGITPQ HFSLFEKLEY EFPDRHITLW FWLVERWEGE PWGKEGQPGE DATA SEQUENCE WMSLVGLNAD DFPPANEPVI AKLKRL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.926 176.870 0.094 0.000 1.165 4 L CA 0.000 54.882 54.840 0.070 0.000 0.813 4 L CB 0.000 42.082 42.059 0.038 0.000 0.961 5 Q N 5.311 125.180 119.800 0.115 0.000 2.274 5 Q HA 0.600 4.948 4.340 0.014 0.000 0.256 5 Q C -0.695 175.392 176.000 0.145 0.000 0.927 5 Q CA -0.404 55.517 55.803 0.197 0.000 0.939 5 Q CB 2.492 31.359 28.738 0.215 0.000 1.201 5 Q HN 0.437 nan 8.270 nan 0.000 0.426 6 I N 1.461 122.157 120.570 0.210 0.000 2.433 6 I HA 0.520 4.698 4.170 0.014 0.000 0.292 6 I C -0.253 175.972 176.117 0.181 0.000 1.001 6 I CA -0.955 60.422 61.300 0.127 0.000 1.119 6 I CB 1.418 39.457 38.000 0.065 0.000 1.289 6 I HN 0.496 nan 8.210 nan 0.000 0.438 7 A N 6.871 129.754 122.820 0.105 0.000 2.303 7 A HA 0.805 5.133 4.320 0.014 0.000 0.320 7 A C -0.425 177.235 177.584 0.127 0.000 1.192 7 A CA -0.491 51.661 52.037 0.191 0.000 0.821 7 A CB 1.332 20.413 19.000 0.134 0.000 1.188 7 A HN 0.636 nan 8.150 nan 0.000 0.492 8 V N -0.058 119.955 119.914 0.165 0.000 2.962 8 V HA 0.978 5.106 4.120 0.014 0.000 0.313 8 V C 0.079 176.284 176.094 0.184 0.000 1.099 8 V CA -0.251 62.128 62.300 0.131 0.000 0.971 8 V CB 1.696 33.593 31.823 0.124 0.000 1.028 8 V HN 1.336 nan 8.190 nan 0.000 0.430 9 G N 2.708 111.574 108.800 0.110 0.000 2.437 9 G HA2 0.651 4.619 3.960 0.014 0.000 0.315 9 G HA3 0.651 4.619 3.960 0.014 0.000 0.315 9 G C -0.614 174.288 174.900 0.002 0.000 1.210 9 G CA -0.723 44.403 45.100 0.042 0.000 0.943 9 G HN 0.842 nan 8.290 nan 0.000 0.471 10 I N 3.836 124.332 120.570 -0.124 0.000 2.260 10 I HA 0.160 4.338 4.170 0.014 0.000 0.297 10 I C 0.009 176.094 176.117 -0.053 0.000 1.143 10 I CA -0.125 61.008 61.300 -0.279 0.000 1.271 10 I CB 0.380 38.045 38.000 -0.558 0.000 1.461 10 I HN 0.265 nan 8.210 nan 0.000 0.530 11 I N 7.362 127.941 120.570 0.014 0.000 2.322 11 I HA 0.293 4.471 4.170 0.014 0.000 0.292 11 I C 0.416 176.657 176.117 0.208 0.000 1.060 11 I CA -0.328 60.959 61.300 -0.021 0.000 1.309 11 I CB 0.299 38.129 38.000 -0.284 0.000 1.415 11 I HN 0.608 nan 8.210 nan 0.000 0.492 12 R N 4.285 125.004 120.500 0.366 0.000 2.575 12 R HA 0.502 4.850 4.340 0.014 0.000 0.293 12 R C -0.794 175.866 176.300 0.600 0.000 0.983 12 R CA -0.893 55.508 56.100 0.501 0.000 0.887 12 R CB 1.196 31.662 30.300 0.277 0.000 1.184 12 R HN 0.600 nan 8.270 nan 0.000 0.445 13 N N 1.503 120.498 118.700 0.492 0.000 2.381 13 N HA 0.018 4.766 4.740 0.014 0.000 0.289 13 N C 0.055 175.620 175.510 0.093 0.000 1.288 13 N CA -0.428 52.758 53.050 0.227 0.000 0.960 13 N CB 0.250 38.599 38.487 -0.229 0.000 1.116 13 N HN 0.784 nan 8.380 nan 0.000 0.557 14 E N -1.379 118.815 120.200 -0.011 0.000 2.347 14 E HA -0.059 4.299 4.350 0.014 0.000 0.196 14 E C 0.144 176.740 176.600 -0.008 0.000 1.008 14 E CA 0.685 57.077 56.400 -0.013 0.000 0.852 14 E CB -0.490 29.182 29.700 -0.047 0.000 0.783 14 E HN 0.558 nan 8.360 nan 0.000 0.505 15 N N 1.512 120.195 118.700 -0.029 0.000 2.362 15 N HA -0.010 4.738 4.740 0.014 0.000 0.211 15 N C -0.218 175.312 175.510 0.033 0.000 1.170 15 N CA -0.243 52.798 53.050 -0.013 0.000 0.828 15 N CB 0.051 38.508 38.487 -0.050 0.000 1.034 15 N HN 0.049 nan 8.380 nan 0.000 0.475 16 N N 1.479 120.215 118.700 0.060 0.000 2.721 16 N HA -0.214 4.534 4.740 0.014 0.000 0.249 16 N C -1.348 174.240 175.510 0.129 0.000 1.072 16 N CA 0.901 54.003 53.050 0.087 0.000 0.710 16 N CB -0.818 37.706 38.487 0.061 0.000 0.993 16 N HN 0.462 nan 8.380 nan 0.000 0.547 17 E N -0.499 119.812 120.200 0.186 0.000 2.227 17 E HA 0.607 4.965 4.350 0.014 0.000 0.268 17 E C -0.466 176.437 176.600 0.506 0.000 0.907 17 E CA -0.940 55.644 56.400 0.306 0.000 0.786 17 E CB 1.191 31.079 29.700 0.314 0.000 1.191 17 E HN 0.166 nan 8.360 nan 0.000 0.411 18 I N 1.445 122.301 120.570 0.476 0.000 2.603 18 I HA 0.255 4.433 4.170 0.014 0.000 0.300 18 I C -0.845 175.412 176.117 0.235 0.000 1.017 18 I CA -0.574 60.978 61.300 0.420 0.000 1.098 18 I CB 0.995 39.176 38.000 0.301 0.000 1.279 18 I HN 0.416 nan 8.210 nan 0.000 0.437 19 F N 6.373 126.149 119.950 -0.291 0.000 2.390 19 F HA 0.532 5.071 4.527 0.019 0.000 0.361 19 F C -0.559 175.060 175.800 -0.302 0.000 1.124 19 F CA -0.323 57.223 58.000 -0.758 0.000 1.149 19 F CB 0.210 38.465 39.000 -1.242 0.000 1.160 19 F HN 0.088 nan 8.300 nan 0.000 0.501 20 I N 4.595 124.746 120.570 -0.698 0.000 2.562 20 I HA 0.413 4.591 4.170 0.014 0.000 0.301 20 I C 0.083 175.822 176.117 -0.630 0.000 1.003 20 I CA -0.494 60.538 61.300 -0.446 0.000 1.127 20 I CB 1.801 39.645 38.000 -0.260 0.000 1.304 20 I HN 0.571 nan 8.210 nan 0.000 0.446 21 T N 2.444 116.761 114.554 -0.394 0.000 2.916 21 T HA 0.650 5.009 4.350 0.014 0.000 0.292 21 T C -0.404 174.119 174.700 -0.295 0.000 1.055 21 T CA -0.972 60.930 62.100 -0.331 0.000 1.009 21 T CB 2.636 71.386 68.868 -0.196 0.000 1.118 21 T HN 0.603 nan 8.240 nan 0.000 0.497 22 R N 0.527 120.878 120.500 -0.249 0.000 2.460 22 R HA 0.503 4.851 4.340 0.014 0.000 0.303 22 R C -0.266 175.928 176.300 -0.177 0.000 0.968 22 R CA -0.846 55.114 56.100 -0.234 0.000 0.889 22 R CB 1.024 31.197 30.300 -0.211 0.000 1.123 22 R HN 0.646 nan 8.270 nan 0.000 0.455 23 R N 1.948 122.345 120.500 -0.172 0.000 2.490 23 R HA 0.239 4.587 4.340 0.014 0.000 0.280 23 R C 0.037 176.269 176.300 -0.113 0.000 1.077 23 R CA -0.222 55.799 56.100 -0.131 0.000 1.065 23 R CB 1.039 31.263 30.300 -0.127 0.000 1.003 23 R HN 0.658 nan 8.270 nan 0.000 0.470 24 A N 1.957 124.722 122.820 -0.093 0.000 2.547 24 A HA 0.124 4.453 4.320 0.014 0.000 0.233 24 A C 1.269 178.808 177.584 -0.076 0.000 1.067 24 A CA 0.610 52.601 52.037 -0.078 0.000 0.763 24 A CB 0.046 19.007 19.000 -0.064 0.000 1.007 24 A HN 0.944 nan 8.150 nan 0.000 0.506 25 A N 0.684 123.464 122.820 -0.066 0.000 2.172 25 A HA 0.013 4.341 4.320 0.014 0.000 0.216 25 A C 0.958 178.509 177.584 -0.056 0.000 1.154 25 A CA 1.667 53.666 52.037 -0.062 0.000 0.701 25 A CB -0.385 18.583 19.000 -0.052 0.000 0.789 25 A HN 0.868 nan 8.150 nan 0.000 0.465 26 D N -1.457 118.913 120.400 -0.050 0.000 2.501 26 D HA 0.487 5.135 4.640 0.014 0.000 0.224 26 D C 0.251 176.529 176.300 -0.037 0.000 1.202 26 D CA 0.411 54.387 54.000 -0.040 0.000 0.829 26 D CB -0.407 40.374 40.800 -0.032 0.000 1.023 26 D HN 0.272 nan 8.370 nan 0.000 0.499 27 A N 0.099 122.890 122.820 -0.048 0.000 2.281 27 A HA 0.408 4.736 4.320 0.014 0.000 0.329 27 A C -0.087 177.475 177.584 -0.037 0.000 1.122 27 A CA -0.696 51.320 52.037 -0.035 0.000 0.850 27 A CB 0.597 19.570 19.000 -0.045 0.000 1.207 27 A HN 0.395 nan 8.150 nan 0.000 0.495 28 H N 1.410 120.411 119.070 -0.116 0.000 2.897 28 H HA 0.051 4.615 4.556 0.013 0.000 0.347 28 H C -0.103 175.117 175.328 -0.180 0.000 1.068 28 H CA 0.929 56.881 56.048 -0.161 0.000 1.426 28 H CB 0.193 29.828 29.762 -0.212 0.000 1.410 28 H HN 0.619 nan 8.280 nan 0.000 0.597 29 M N 1.719 120.912 119.600 -0.678 0.000 2.297 29 M HA -0.195 4.293 4.480 0.014 0.000 0.200 29 M C -0.000 176.165 176.300 -0.225 0.000 0.414 29 M CA 0.860 55.899 55.300 -0.435 0.000 0.449 29 M CB -2.582 29.789 32.600 -0.381 0.000 1.436 29 M HN 0.679 nan 8.290 nan 0.000 0.912 30 A N 0.608 123.318 122.820 -0.184 0.000 2.498 30 A HA 0.454 4.782 4.320 0.014 0.000 0.239 30 A C 1.284 178.793 177.584 -0.125 0.000 1.068 30 A CA 0.955 52.915 52.037 -0.129 0.000 0.766 30 A CB -0.084 18.855 19.000 -0.101 0.000 1.003 30 A HN 0.838 nan 8.150 nan 0.000 0.497 31 N N -1.391 117.236 118.700 -0.122 0.000 2.900 31 N HA -0.151 4.598 4.740 0.014 0.000 0.240 31 N C -0.361 175.049 175.510 -0.165 0.000 0.953 31 N CA 1.364 54.337 53.050 -0.129 0.000 0.950 31 N CB -0.832 37.592 38.487 -0.105 0.000 1.102 31 N HN 0.605 nan 8.380 nan 0.000 0.593 32 K N 1.528 121.820 120.400 -0.180 0.000 2.270 32 K HA 0.277 4.605 4.320 0.014 0.000 0.276 32 K C 0.699 177.092 176.600 -0.345 0.000 1.023 32 K CA -0.153 55.995 56.287 -0.231 0.000 0.955 32 K CB 0.732 33.125 32.500 -0.178 0.000 0.975 32 K HN 0.164 nan 8.250 nan 0.000 0.471 33 L N 1.851 122.731 121.223 -0.572 0.000 2.476 33 L HA 0.091 4.439 4.340 0.014 0.000 0.264 33 L C 0.909 177.302 176.870 -0.796 0.000 1.224 33 L CA 0.360 54.675 54.840 -0.876 0.000 0.821 33 L CB 0.292 41.412 42.059 -1.565 0.000 1.101 33 L HN 0.750 nan 8.230 nan 0.000 0.488 34 E N -0.083 119.761 120.200 -0.593 0.000 2.422 34 E HA 0.394 4.752 4.350 0.014 0.000 0.280 34 E C -1.740 174.766 176.600 -0.156 0.000 1.091 34 E CA -0.879 55.376 56.400 -0.242 0.000 0.849 34 E CB 0.902 30.532 29.700 -0.118 0.000 1.353 34 E HN 0.105 nan 8.360 nan 0.000 0.449 35 F N 0.724 120.798 119.950 0.206 0.000 2.408 35 F HA 0.422 4.958 4.527 0.014 0.000 0.344 35 F C -2.065 173.775 175.800 0.067 0.000 1.112 35 F CA -2.433 55.659 58.000 0.153 0.000 1.096 35 F CB 1.029 40.161 39.000 0.219 0.000 1.129 35 F HN 0.217 nan 8.300 nan 0.000 0.486 36 P HA 0.282 nan 4.420 nan 0.000 0.264 36 P C 0.014 177.358 177.300 0.074 0.000 1.183 36 P CA 0.276 63.422 63.100 0.078 0.000 0.763 36 P CB 0.579 32.297 31.700 0.030 0.000 0.807 37 G N 0.459 109.277 108.800 0.030 0.000 2.349 37 G HA2 0.617 4.586 3.960 0.014 0.000 0.294 37 G HA3 0.617 4.586 3.960 0.014 0.000 0.294 37 G C -1.283 173.614 174.900 -0.006 0.000 1.380 37 G CA -0.061 45.050 45.100 0.019 0.000 0.811 37 G HN 0.726 nan 8.290 nan 0.000 0.519 38 G N -1.065 107.729 108.800 -0.010 0.000 2.495 38 G HA2 0.566 4.534 3.960 0.014 0.000 0.294 38 G HA3 0.566 4.534 3.960 0.014 0.000 0.294 38 G C -1.125 173.765 174.900 -0.016 0.000 1.397 38 G CA -0.531 44.557 45.100 -0.020 0.000 0.790 38 G HN 0.645 nan 8.290 nan 0.000 0.486 39 K N 0.248 120.635 120.400 -0.021 0.000 2.451 39 K HA 0.197 4.525 4.320 0.014 0.000 0.280 39 K C 0.045 176.625 176.600 -0.033 0.000 1.020 39 K CA -0.145 56.132 56.287 -0.017 0.000 1.008 39 K CB 0.170 32.659 32.500 -0.018 0.000 0.917 39 K HN 0.299 nan 8.250 nan 0.000 0.478 40 I N 5.087 125.634 120.570 -0.038 0.000 2.406 40 I HA -0.005 4.173 4.170 0.014 0.000 0.293 40 I C 0.432 176.517 176.117 -0.053 0.000 1.101 40 I CA 0.017 61.272 61.300 -0.076 0.000 1.334 40 I CB 0.559 38.477 38.000 -0.136 0.000 1.421 40 I HN 0.634 nan 8.210 nan 0.000 0.513 41 E N 4.661 124.830 120.200 -0.052 0.000 2.392 41 E HA 0.183 4.541 4.350 0.014 0.000 0.256 41 E C -0.047 176.532 176.600 -0.034 0.000 1.145 41 E CA -0.840 55.538 56.400 -0.037 0.000 0.929 41 E CB 0.694 30.372 29.700 -0.036 0.000 0.998 41 E HN 0.373 nan 8.360 nan 0.000 0.442 42 M N 0.987 120.574 119.600 -0.022 0.000 2.252 42 M HA 0.149 4.637 4.480 0.014 0.000 0.333 42 M C 0.852 177.140 176.300 -0.020 0.000 1.111 42 M CA 1.274 56.564 55.300 -0.016 0.000 1.140 42 M CB -0.009 32.586 32.600 -0.008 0.000 1.538 42 M HN 0.654 nan 8.290 nan 0.000 0.448 43 G N 2.511 111.301 108.800 -0.018 0.000 2.168 43 G HA2 -0.270 3.698 3.960 0.014 0.000 0.257 43 G HA3 -0.270 3.698 3.960 0.014 0.000 0.257 43 G C -0.090 174.793 174.900 -0.028 0.000 0.997 43 G CA 0.623 45.712 45.100 -0.018 0.000 0.708 43 G HN 0.882 nan 8.290 nan 0.000 0.520 44 E N 0.087 120.263 120.200 -0.040 0.000 2.317 44 E HA 0.636 4.994 4.350 0.014 0.000 0.270 44 E C 0.496 177.049 176.600 -0.079 0.000 0.885 44 E CA -0.164 56.202 56.400 -0.057 0.000 0.760 44 E CB 1.396 31.058 29.700 -0.064 0.000 1.227 44 E HN 0.324 nan 8.360 nan 0.000 0.434 45 T N 0.206 114.707 114.554 -0.089 0.000 2.927 45 T HA 0.387 4.745 4.350 0.014 0.000 0.281 45 T C -1.710 172.878 174.700 -0.187 0.000 0.998 45 T CA -1.570 60.459 62.100 -0.117 0.000 1.019 45 T CB 1.428 70.252 68.868 -0.073 0.000 1.061 45 T HN 0.299 nan 8.240 nan 0.000 0.518 46 P HA -0.068 nan 4.420 nan 0.000 0.218 46 P C 0.920 178.097 177.300 -0.206 0.000 1.149 46 P CA 1.096 63.982 63.100 -0.357 0.000 0.817 46 P CB 0.184 31.348 31.700 -0.894 0.000 0.785 47 E N 0.164 120.243 120.200 -0.202 0.000 2.072 47 E HA -0.160 4.198 4.350 0.014 0.000 0.191 47 E C 2.404 178.860 176.600 -0.240 0.000 0.985 47 E CA 1.195 57.383 56.400 -0.353 0.000 0.801 47 E CB -0.654 28.956 29.700 -0.150 0.000 0.750 47 E HN 0.370 nan 8.360 nan 0.000 0.452 48 Q N -0.147 119.559 119.800 -0.156 0.000 2.079 48 Q HA -0.045 4.303 4.340 0.014 0.000 0.200 48 Q C 2.217 178.122 176.000 -0.159 0.000 0.974 48 Q CA 1.240 56.971 55.803 -0.121 0.000 0.840 48 Q CB -0.158 28.529 28.738 -0.085 0.000 0.898 48 Q HN 0.308 nan 8.270 nan 0.000 0.430 49 A N 0.220 122.934 122.820 -0.177 0.000 1.940 49 A HA -0.162 4.166 4.320 0.014 0.000 0.219 49 A C 2.231 179.700 177.584 -0.192 0.000 1.176 49 A CA 1.478 53.419 52.037 -0.159 0.000 0.631 49 A CB -0.834 18.077 19.000 -0.149 0.000 0.814 49 A HN 0.298 nan 8.150 nan 0.000 0.446 50 V N -0.630 119.099 119.914 -0.310 0.000 2.453 50 V HA -0.145 3.983 4.120 0.014 0.000 0.247 50 V C 2.427 178.284 176.094 -0.395 0.000 1.048 50 V CA 1.999 64.064 62.300 -0.391 0.000 1.049 50 V CB -0.167 31.192 31.823 -0.773 0.000 0.672 50 V HN 0.330 nan 8.190 nan 0.000 0.457 51 V N 0.472 120.155 119.914 -0.385 0.000 2.244 51 V HA -0.236 3.892 4.120 0.014 0.000 0.244 51 V C 2.595 178.592 176.094 -0.161 0.000 1.042 51 V CA 2.573 64.719 62.300 -0.257 0.000 1.006 51 V CB -0.835 30.908 31.823 -0.133 0.000 0.641 51 V HN 0.582 nan 8.190 nan 0.000 0.446 52 R N -0.108 120.313 120.500 -0.133 0.000 2.096 52 R HA -0.210 4.138 4.340 0.014 0.000 0.240 52 R C 2.302 178.541 176.300 -0.101 0.000 1.139 52 R CA 1.941 57.983 56.100 -0.096 0.000 0.952 52 R CB -0.244 30.006 30.300 -0.083 0.000 0.854 52 R HN 0.505 nan 8.270 nan 0.000 0.436 53 E N 0.438 120.568 120.200 -0.117 0.000 2.077 53 E HA -0.185 4.174 4.350 0.014 0.000 0.193 53 E C 2.028 178.558 176.600 -0.117 0.000 0.989 53 E CA 0.950 57.287 56.400 -0.105 0.000 0.800 53 E CB -0.159 29.485 29.700 -0.093 0.000 0.746 53 E HN 0.255 nan 8.360 nan 0.000 0.452 54 L N 1.320 122.457 121.223 -0.143 0.000 2.141 54 L HA -0.154 4.194 4.340 0.014 0.000 0.209 54 L C 2.360 179.144 176.870 -0.144 0.000 1.094 54 L CA 1.451 56.197 54.840 -0.158 0.000 0.763 54 L CB -0.568 41.374 42.059 -0.195 0.000 0.908 54 L HN 0.107 nan 8.230 nan 0.000 0.437 55 Q N -0.896 118.838 119.800 -0.110 0.000 2.079 55 Q HA -0.206 4.142 4.340 0.014 0.000 0.200 55 Q C 2.076 178.026 176.000 -0.083 0.000 0.974 55 Q CA 1.569 57.329 55.803 -0.072 0.000 0.840 55 Q CB -0.102 28.609 28.738 -0.046 0.000 0.898 55 Q HN 0.575 nan 8.270 nan 0.000 0.430 56 E N 0.692 120.835 120.200 -0.095 0.000 2.047 56 E HA -0.164 4.194 4.350 0.014 0.000 0.191 56 E C 1.901 178.408 176.600 -0.155 0.000 0.987 56 E CA 0.936 57.275 56.400 -0.102 0.000 0.799 56 E CB 0.103 29.751 29.700 -0.087 0.000 0.752 56 E HN 0.363 nan 8.360 nan 0.000 0.449 57 E N 0.054 120.156 120.200 -0.163 0.000 2.122 57 E HA -0.089 4.269 4.350 0.014 0.000 0.190 57 E C 1.839 178.262 176.600 -0.295 0.000 0.977 57 E CA 1.332 57.612 56.400 -0.200 0.000 0.820 57 E CB 0.531 30.149 29.700 -0.135 0.000 0.770 57 E HN 0.205 nan 8.360 nan 0.000 0.462 58 V N -4.131 115.607 119.914 -0.292 0.000 3.398 58 V HA 0.481 4.609 4.120 0.014 0.000 0.298 58 V C 0.934 176.838 176.094 -0.317 0.000 1.496 58 V CA 0.138 62.199 62.300 -0.398 0.000 1.044 58 V CB 0.352 31.931 31.823 -0.406 0.000 0.880 58 V HN 0.217 nan 8.190 nan 0.000 0.443 59 G N 2.015 110.708 108.800 -0.178 0.000 2.198 59 G HA2 -0.239 3.729 3.960 0.014 0.000 0.257 59 G HA3 -0.239 3.729 3.960 0.014 0.000 0.257 59 G C -0.094 174.849 174.900 0.072 0.000 1.042 59 G CA 0.770 45.902 45.100 0.053 0.000 0.791 59 G HN 1.468 nan 8.290 nan 0.000 0.502 60 I N -3.810 116.743 120.570 -0.028 0.000 2.934 60 I HA 0.866 5.045 4.170 0.014 0.000 0.306 60 I C -0.326 175.802 176.117 0.020 0.000 1.110 60 I CA -1.225 60.087 61.300 0.021 0.000 1.019 60 I CB 2.430 40.356 38.000 -0.122 0.000 1.227 60 I HN -0.084 nan 8.210 nan 0.000 0.434 61 T N 4.217 118.837 114.554 0.110 0.000 2.893 61 T HA 0.429 4.787 4.350 0.014 0.000 0.324 61 T C -2.586 172.209 174.700 0.158 0.000 1.082 61 T CA -1.089 61.064 62.100 0.088 0.000 0.983 61 T CB 1.008 69.931 68.868 0.091 0.000 1.005 61 T HN 0.446 nan 8.240 nan 0.000 0.475 62 P HA 0.118 nan 4.420 nan 0.000 0.264 62 P C -0.571 176.956 177.300 0.377 0.000 1.183 62 P CA 0.014 63.206 63.100 0.154 0.000 0.763 62 P CB 0.438 31.949 31.700 -0.315 0.000 0.807 63 Q N 1.243 121.317 119.800 0.456 0.000 2.323 63 Q HA 0.286 4.634 4.340 0.014 0.000 0.271 63 Q C -0.792 175.437 176.000 0.382 0.000 1.048 63 Q CA -0.741 55.281 55.803 0.366 0.000 0.792 63 Q CB 1.431 30.305 28.738 0.226 0.000 1.280 63 Q HN 0.504 nan 8.270 nan 0.000 0.441 64 H N 1.393 120.496 119.070 0.055 0.000 2.591 64 H HA -0.213 4.348 4.556 0.009 0.000 0.325 64 H C -1.727 173.644 175.328 0.071 0.000 1.096 64 H CA 0.391 56.417 56.048 -0.038 0.000 1.108 64 H CB -1.288 28.487 29.762 0.021 0.000 1.590 64 H HN 0.462 nan 8.280 nan 0.000 0.399 65 F N -0.321 119.629 119.950 0.000 0.000 2.483 65 F HA 0.792 5.318 4.527 -0.002 0.000 0.329 65 F C 0.136 176.016 175.800 0.132 0.000 1.064 65 F CA -0.586 57.451 58.000 0.062 0.000 0.986 65 F CB 1.418 40.490 39.000 0.121 0.000 1.218 65 F HN 0.292 nan 8.300 nan 0.000 0.484 66 S N 1.402 117.365 115.700 0.437 0.000 2.599 66 S HA 0.671 5.149 4.470 0.014 0.000 0.294 66 S C -1.226 173.709 174.600 0.559 0.000 1.094 66 S CA -0.909 57.536 58.200 0.408 0.000 0.931 66 S CB 1.778 65.088 63.200 0.182 0.000 1.093 66 S HN 0.945 nan 8.310 nan 0.000 0.488 67 L N 2.716 124.107 121.223 0.280 0.000 2.342 67 L HA 0.414 4.762 4.340 0.014 0.000 0.285 67 L C 0.300 177.172 176.870 0.004 0.000 1.095 67 L CA -0.395 54.337 54.840 -0.180 0.000 0.843 67 L CB -0.323 41.487 42.059 -0.415 0.000 1.201 67 L HN 0.841 nan 8.230 nan 0.000 0.445 68 F N 3.120 123.018 119.950 -0.085 0.000 2.270 68 F HA 0.220 4.755 4.527 0.013 0.000 0.295 68 F C 0.659 176.401 175.800 -0.097 0.000 1.087 68 F CA 0.570 58.536 58.000 -0.058 0.000 1.365 68 F CB 0.395 39.374 39.000 -0.037 0.000 1.056 68 F HN 0.648 nan 8.300 nan 0.000 0.506 69 E N 0.450 120.594 120.200 -0.095 0.000 2.378 69 E HA 0.264 4.622 4.350 0.014 0.000 0.283 69 E C -1.819 174.761 176.600 -0.033 0.000 0.979 69 E CA -0.772 55.528 56.400 -0.168 0.000 0.795 69 E CB 1.111 30.667 29.700 -0.240 0.000 1.221 69 E HN -0.147 nan 8.360 nan 0.000 0.428 70 K N 4.038 124.333 120.400 -0.176 0.000 2.471 70 K HA 0.591 4.920 4.320 0.014 0.000 0.252 70 K C -1.591 174.876 176.600 -0.221 0.000 0.938 70 K CA -0.724 55.356 56.287 -0.344 0.000 0.796 70 K CB 0.789 32.907 32.500 -0.637 0.000 1.161 70 K HN 0.550 nan 8.250 nan 0.000 0.425 71 L N -0.090 121.046 121.223 -0.144 0.000 2.600 71 L HA 0.651 4.999 4.340 0.014 0.000 0.257 71 L C -0.988 175.856 176.870 -0.044 0.000 1.048 71 L CA -0.679 54.127 54.840 -0.056 0.000 0.869 71 L CB 1.415 43.507 42.059 0.055 0.000 1.482 71 L HN 0.481 nan 8.230 nan 0.000 0.408 72 E N 0.095 120.293 120.200 -0.004 0.000 2.222 72 E HA 0.522 4.881 4.350 0.014 0.000 0.267 72 E C -2.017 174.605 176.600 0.037 0.000 0.884 72 E CA -0.576 55.811 56.400 -0.021 0.000 0.764 72 E CB 2.808 32.547 29.700 0.065 0.000 1.169 72 E HN 0.623 nan 8.360 nan 0.000 0.413 73 Y N 0.898 121.068 120.300 -0.217 0.000 2.477 73 Y HA 0.228 4.786 4.550 0.014 0.000 0.347 73 Y C -0.961 174.810 175.900 -0.214 0.000 0.981 73 Y CA -0.721 57.250 58.100 -0.215 0.000 1.033 73 Y CB 1.888 40.162 38.460 -0.309 0.000 1.245 73 Y HN 0.460 nan 8.280 nan 0.000 0.455 74 E N 5.507 125.379 120.200 -0.547 0.000 2.073 74 E HA 0.278 4.636 4.350 0.014 0.000 0.269 74 E C -1.491 174.957 176.600 -0.253 0.000 0.917 74 E CA -0.491 55.825 56.400 -0.140 0.000 0.757 74 E CB 0.609 30.279 29.700 -0.051 0.000 1.111 74 E HN 0.507 nan 8.360 nan 0.000 0.410 75 F N 4.172 124.253 119.950 0.218 0.000 2.370 75 F HA 0.233 4.768 4.527 0.013 0.000 0.319 75 F C -0.842 175.063 175.800 0.175 0.000 1.129 75 F CA -1.792 56.392 58.000 0.305 0.000 1.109 75 F CB 0.488 39.726 39.000 0.396 0.000 1.262 75 F HN 0.471 nan 8.300 nan 0.000 0.534 76 P HA -0.208 nan 4.420 nan 0.000 0.218 76 P C 0.271 177.682 177.300 0.184 0.000 1.146 76 P CA 1.925 65.154 63.100 0.216 0.000 0.820 76 P CB 0.079 31.892 31.700 0.189 0.000 0.778 77 D N -1.876 118.659 120.400 0.226 0.000 2.520 77 D HA 0.048 4.696 4.640 0.014 0.000 0.223 77 D C 0.694 177.071 176.300 0.128 0.000 1.186 77 D CA -0.228 53.859 54.000 0.146 0.000 0.821 77 D CB 0.272 41.141 40.800 0.115 0.000 1.072 77 D HN 0.301 nan 8.370 nan 0.000 0.518 78 R N -1.185 119.433 120.500 0.197 0.000 2.663 78 R HA 0.509 4.857 4.340 0.014 0.000 0.267 78 R C -2.032 174.444 176.300 0.294 0.000 1.038 78 R CA -0.825 55.375 56.100 0.167 0.000 0.886 78 R CB 0.688 30.995 30.300 0.013 0.000 1.249 78 R HN -0.021 nan 8.270 nan 0.000 0.463 79 H N 2.308 121.464 119.070 0.143 0.000 2.539 79 H HA 0.594 5.158 4.556 0.014 0.000 0.332 79 H C -0.955 174.470 175.328 0.162 0.000 1.031 79 H CA -0.668 55.468 56.048 0.147 0.000 1.206 79 H CB 1.008 30.812 29.762 0.071 0.000 1.446 79 H HN 0.603 nan 8.280 nan 0.000 0.496 80 I N 1.480 121.912 120.570 -0.231 0.000 2.730 80 I HA 0.530 4.708 4.170 0.014 0.000 0.298 80 I C -0.877 175.140 176.117 -0.167 0.000 1.089 80 I CA -0.578 60.663 61.300 -0.098 0.000 1.041 80 I CB 2.417 40.476 38.000 0.098 0.000 1.235 80 I HN 0.437 nan 8.210 nan 0.000 0.423 81 T N 6.255 120.785 114.554 -0.041 0.000 2.749 81 T HA 0.627 4.986 4.350 0.014 0.000 0.287 81 T C -0.220 174.503 174.700 0.038 0.000 0.970 81 T CA -0.264 61.822 62.100 -0.023 0.000 0.980 81 T CB 0.607 69.505 68.868 0.050 0.000 0.924 81 T HN 0.439 nan 8.240 nan 0.000 0.456 82 L N 3.368 124.548 121.223 -0.071 0.000 2.295 82 L HA 0.499 4.847 4.340 0.014 0.000 0.285 82 L C -0.918 175.760 176.870 -0.321 0.000 1.035 82 L CA -0.780 53.950 54.840 -0.183 0.000 0.806 82 L CB 1.178 43.026 42.059 -0.350 0.000 1.214 82 L HN 0.669 nan 8.230 nan 0.000 0.426 83 W N 3.654 124.743 121.300 -0.351 0.000 2.299 83 W HA 0.396 5.068 4.660 0.020 0.000 0.319 83 W C -0.797 175.438 176.519 -0.474 0.000 1.008 83 W CA -0.454 56.688 57.345 -0.339 0.000 1.384 83 W CB 0.493 29.879 29.460 -0.123 0.000 1.220 83 W HN 0.163 nan 8.180 nan 0.000 0.402 84 F N 2.686 122.556 119.950 -0.133 0.000 2.375 84 F HA 0.288 4.823 4.527 0.014 0.000 0.362 84 F C -0.031 175.688 175.800 -0.135 0.000 1.129 84 F CA -0.807 57.148 58.000 -0.075 0.000 1.154 84 F CB 0.207 39.206 39.000 -0.002 0.000 1.205 84 F HN 0.134 nan 8.300 nan 0.000 0.513 85 W N 5.312 126.735 121.300 0.204 0.000 2.361 85 W HA 0.493 5.172 4.660 0.033 0.000 0.309 85 W C -0.604 175.962 176.519 0.078 0.000 1.122 85 W CA -0.982 56.472 57.345 0.180 0.000 1.208 85 W CB 0.872 30.383 29.460 0.087 0.000 1.246 85 W HN 0.160 nan 8.180 nan 0.000 0.490 86 L N 5.395 126.819 121.223 0.335 0.000 2.278 86 L HA 0.456 4.804 4.340 0.014 0.000 0.287 86 L C -0.629 176.390 176.870 0.249 0.000 1.072 86 L CA -0.394 54.527 54.840 0.135 0.000 0.819 86 L CB 0.356 42.454 42.059 0.064 0.000 1.176 86 L HN 0.221 nan 8.230 nan 0.000 0.435 87 V N 6.416 126.445 119.914 0.192 0.000 2.313 87 V HA 0.352 4.481 4.120 0.014 0.000 0.278 87 V C 0.581 176.911 176.094 0.392 0.000 1.017 87 V CA -0.324 62.141 62.300 0.276 0.000 0.823 87 V CB 0.827 32.732 31.823 0.137 0.000 1.010 87 V HN 0.858 nan 8.190 nan 0.000 0.443 88 E N 3.333 123.774 120.200 0.401 0.000 2.447 88 E HA 0.186 4.544 4.350 0.014 0.000 0.204 88 E C 0.784 177.562 176.600 0.297 0.000 0.977 88 E CA -0.139 56.496 56.400 0.390 0.000 0.950 88 E CB 1.127 30.964 29.700 0.228 0.000 0.975 88 E HN 0.576 nan 8.360 nan 0.000 0.496 89 R N 0.831 121.528 120.500 0.330 0.000 2.686 89 R HA 0.426 4.774 4.340 0.014 0.000 0.286 89 R C -1.969 174.522 176.300 0.317 0.000 0.969 89 R CA -0.665 55.500 56.100 0.108 0.000 0.898 89 R CB 1.220 31.593 30.300 0.122 0.000 1.183 89 R HN 0.023 nan 8.270 nan 0.000 0.456 90 W N 1.090 122.454 121.300 0.106 0.000 3.057 90 W HA 0.373 5.034 4.660 0.002 0.000 0.328 90 W C -1.880 174.678 176.519 0.066 0.000 1.232 90 W CA -0.890 56.507 57.345 0.087 0.000 1.187 90 W CB 0.528 30.032 29.460 0.074 0.000 1.417 90 W HN 0.473 nan 8.180 nan 0.000 0.569 91 E N 1.523 121.914 120.200 0.318 0.000 2.231 91 E HA 0.571 4.930 4.350 0.014 0.000 0.277 91 E C 0.413 177.218 176.600 0.340 0.000 0.999 91 E CA 0.145 56.670 56.400 0.208 0.000 0.827 91 E CB 1.528 31.308 29.700 0.133 0.000 1.101 91 E HN 1.096 nan 8.360 nan 0.000 0.393 92 G N 2.034 110.989 108.800 0.258 0.000 2.710 92 G HA2 -0.183 3.785 3.960 0.014 0.000 0.668 92 G HA3 -0.183 3.785 3.960 0.014 0.000 0.668 92 G C -0.977 174.148 174.900 0.374 0.000 1.320 92 G CA -0.716 44.539 45.100 0.258 0.000 0.860 92 G HN 0.499 nan 8.290 nan 0.000 0.538 93 E N 0.425 120.784 120.200 0.265 0.000 2.165 93 E HA 0.668 5.026 4.350 0.014 0.000 0.266 93 E C -2.383 174.320 176.600 0.172 0.000 0.889 93 E CA -1.993 54.573 56.400 0.277 0.000 0.756 93 E CB 1.618 31.427 29.700 0.181 0.000 1.131 93 E HN 0.356 nan 8.360 nan 0.000 0.411 94 P HA 0.144 nan 4.420 nan 0.000 0.267 94 P C -0.976 176.096 177.300 -0.380 0.000 1.205 94 P CA -0.036 62.699 63.100 -0.609 0.000 0.765 94 P CB 0.149 30.931 31.700 -1.530 0.000 0.828 95 W N 0.809 121.855 121.300 -0.422 0.000 2.961 95 W HA 0.532 5.196 4.660 0.007 0.000 0.368 95 W C -0.699 175.856 176.519 0.059 0.000 1.213 95 W CA -1.435 55.882 57.345 -0.047 0.000 1.173 95 W CB 0.722 30.181 29.460 -0.002 0.000 1.487 95 W HN 0.456 nan 8.180 nan 0.000 0.585 96 G N 2.180 111.005 108.800 0.042 0.000 3.101 96 G HA2 0.068 4.036 3.960 0.014 0.000 0.272 96 G HA3 0.068 4.036 3.960 0.014 0.000 0.272 96 G C 0.689 175.079 174.900 -0.849 0.000 0.801 96 G CA -0.334 44.613 45.100 -0.255 0.000 1.978 96 G HN 0.577 nan 8.290 nan 0.000 0.591 97 K N 0.693 120.202 120.400 -1.485 0.000 2.211 97 K HA -0.092 4.236 4.320 0.014 0.000 0.204 97 K C 1.378 177.573 176.600 -0.674 0.000 1.047 97 K CA 1.087 56.380 56.287 -1.655 0.000 0.935 97 K CB 0.137 31.961 32.500 -1.127 0.000 0.728 97 K HN 0.487 nan 8.250 nan 0.000 0.452 98 E N -0.710 119.230 120.200 -0.433 0.000 2.423 98 E HA 0.109 4.467 4.350 0.014 0.000 0.198 98 E C 0.218 176.721 176.600 -0.162 0.000 1.038 98 E CA 0.173 56.434 56.400 -0.230 0.000 1.011 98 E CB 0.749 30.343 29.700 -0.177 0.000 1.118 98 E HN 0.504 nan 8.360 nan 0.000 0.451 99 G N 2.604 111.304 108.800 -0.166 0.000 2.168 99 G HA2 -0.327 3.642 3.960 0.014 0.000 0.257 99 G HA3 -0.327 3.642 3.960 0.014 0.000 0.257 99 G C 0.326 175.185 174.900 -0.068 0.000 0.997 99 G CA 0.760 45.817 45.100 -0.071 0.000 0.708 99 G HN 0.377 nan 8.290 nan 0.000 0.520 100 Q N -0.007 119.731 119.800 -0.103 0.000 2.205 100 Q HA 0.653 5.001 4.340 0.014 0.000 0.249 100 Q C -2.827 173.123 176.000 -0.083 0.000 0.948 100 Q CA -2.161 53.586 55.803 -0.094 0.000 0.895 100 Q CB 0.978 29.648 28.738 -0.113 0.000 1.249 100 Q HN 0.150 nan 8.270 nan 0.000 0.458 101 P HA 0.319 nan 4.420 nan 0.000 0.267 101 P C -0.851 176.344 177.300 -0.174 0.000 1.205 101 P CA 0.189 63.224 63.100 -0.109 0.000 0.765 101 P CB 0.555 32.180 31.700 -0.124 0.000 0.828 102 G N 1.760 110.454 108.800 -0.177 0.000 2.731 102 G HA2 0.652 4.620 3.960 0.014 0.000 0.298 102 G HA3 0.652 4.620 3.960 0.014 0.000 0.298 102 G C -1.564 173.063 174.900 -0.455 0.000 1.424 102 G CA -0.568 44.281 45.100 -0.418 0.000 1.029 102 G HN 0.563 nan 8.290 nan 0.000 0.518 103 E N 0.255 119.927 120.200 -0.880 0.000 2.403 103 E HA 0.282 4.641 4.350 0.014 0.000 0.280 103 E C -1.746 174.508 176.600 -0.577 0.000 1.101 103 E CA -1.195 54.924 56.400 -0.469 0.000 0.856 103 E CB 1.003 30.609 29.700 -0.157 0.000 1.303 103 E HN 0.426 nan 8.360 nan 0.000 0.441 104 W N 1.585 122.869 121.300 -0.027 0.000 2.272 104 W HA 0.464 5.130 4.660 0.010 0.000 0.318 104 W C 0.140 176.670 176.519 0.019 0.000 1.255 104 W CA -0.238 57.141 57.345 0.057 0.000 1.200 104 W CB 0.983 30.537 29.460 0.156 0.000 1.170 104 W HN 0.284 nan 8.180 nan 0.000 0.549 105 M N 2.693 122.442 119.600 0.249 0.000 2.263 105 M HA 0.254 4.742 4.480 0.014 0.000 0.295 105 M C -0.205 176.213 176.300 0.197 0.000 1.028 105 M CA -0.729 54.672 55.300 0.168 0.000 0.921 105 M CB 1.922 34.581 32.600 0.098 0.000 1.601 105 M HN 0.209 nan 8.290 nan 0.000 0.440 106 S N 2.195 117.987 115.700 0.153 0.000 2.552 106 S HA 0.001 4.479 4.470 0.014 0.000 0.289 106 S C 0.972 175.642 174.600 0.117 0.000 1.304 106 S CA -0.516 57.761 58.200 0.129 0.000 1.063 106 S CB 0.641 63.896 63.200 0.091 0.000 0.848 106 S HN 0.646 nan 8.310 nan 0.000 0.499 107 L N 5.647 126.935 121.223 0.110 0.000 2.017 107 L HA -0.072 4.276 4.340 0.014 0.000 0.208 107 L C 2.146 179.051 176.870 0.058 0.000 1.073 107 L CA 1.774 56.664 54.840 0.084 0.000 0.745 107 L CB -0.768 41.333 42.059 0.070 0.000 0.894 107 L HN 0.607 nan 8.230 nan 0.000 0.432 108 V N 0.018 119.964 119.914 0.054 0.000 2.392 108 V HA -0.210 3.919 4.120 0.014 0.000 0.249 108 V C 2.326 178.445 176.094 0.041 0.000 1.059 108 V CA 1.782 64.106 62.300 0.041 0.000 1.051 108 V CB -1.418 30.427 31.823 0.038 0.000 0.658 108 V HN 0.642 nan 8.190 nan 0.000 0.455 109 G N -0.755 108.076 108.800 0.052 0.000 3.026 109 G HA2 0.154 4.122 3.960 0.014 0.000 0.208 109 G HA3 0.154 4.122 3.960 0.014 0.000 0.208 109 G C 0.517 175.455 174.900 0.064 0.000 1.169 109 G CA -0.331 44.800 45.100 0.052 0.000 0.788 109 G HN 0.403 nan 8.290 nan 0.000 0.533 110 L N 1.125 122.388 121.223 0.066 0.000 2.453 110 L HA 0.173 4.521 4.340 0.014 0.000 0.272 110 L C -0.059 176.854 176.870 0.072 0.000 1.182 110 L CA -0.430 54.464 54.840 0.090 0.000 0.858 110 L CB 0.725 42.797 42.059 0.022 0.000 1.120 110 L HN 0.052 nan 8.230 nan 0.000 0.474 111 N N 1.872 120.655 118.700 0.137 0.000 2.479 111 N HA 0.279 5.027 4.740 0.014 0.000 0.261 111 N C 0.447 176.055 175.510 0.163 0.000 0.979 111 N CA -0.126 52.987 53.050 0.105 0.000 0.930 111 N CB 1.951 40.490 38.487 0.086 0.000 1.172 111 N HN 0.680 nan 8.380 nan 0.000 0.499 112 A N 3.273 126.132 122.820 0.065 0.000 1.986 112 A HA -0.173 4.155 4.320 0.014 0.000 0.220 112 A C 1.424 179.093 177.584 0.142 0.000 1.171 112 A CA 1.468 53.538 52.037 0.055 0.000 0.640 112 A CB -0.212 18.778 19.000 -0.016 0.000 0.811 112 A HN 0.730 nan 8.150 nan 0.000 0.451 113 D N 0.249 120.707 120.400 0.096 0.000 2.265 113 D HA -0.128 4.520 4.640 0.014 0.000 0.208 113 D C 0.890 177.230 176.300 0.067 0.000 0.977 113 D CA 1.308 55.349 54.000 0.068 0.000 0.871 113 D CB -0.305 40.519 40.800 0.039 0.000 0.925 113 D HN 0.437 nan 8.370 nan 0.000 0.485 114 D N -0.702 119.760 120.400 0.103 0.000 2.277 114 D HA -0.016 4.632 4.640 0.014 0.000 0.208 114 D C 0.648 176.859 176.300 -0.148 0.000 0.962 114 D CA 0.367 54.345 54.000 -0.035 0.000 0.865 114 D CB 0.105 40.848 40.800 -0.094 0.000 0.939 114 D HN 0.162 nan 8.370 nan 0.000 0.510 115 F N -0.102 119.787 119.950 -0.102 0.000 2.461 115 F HA 0.404 4.938 4.527 0.012 0.000 0.337 115 F C -1.862 173.894 175.800 -0.073 0.000 1.079 115 F CA -2.663 55.264 58.000 -0.121 0.000 1.032 115 F CB -0.110 38.791 39.000 -0.165 0.000 1.327 115 F HN -0.406 nan 8.300 nan 0.000 0.491 116 P HA 0.097 nan 4.420 nan 0.000 0.271 116 P C -1.948 175.372 177.300 0.034 0.000 1.218 116 P CA -0.960 62.206 63.100 0.109 0.000 0.780 116 P CB 0.326 32.133 31.700 0.178 0.000 0.901 117 P HA -0.241 nan 4.420 nan 0.000 0.220 117 P C 0.948 178.061 177.300 -0.311 0.000 1.144 117 P CA 1.550 64.571 63.100 -0.132 0.000 0.800 117 P CB -0.284 31.382 31.700 -0.056 0.000 0.772 118 A N 0.391 122.828 122.820 -0.638 0.000 2.019 118 A HA -0.174 4.154 4.320 0.014 0.000 0.219 118 A C 1.888 179.457 177.584 -0.026 0.000 1.164 118 A CA 1.647 53.369 52.037 -0.524 0.000 0.644 118 A CB -1.273 17.444 19.000 -0.471 0.000 0.805 118 A HN 0.177 nan 8.150 nan 0.000 0.449 119 N N 0.219 118.944 118.700 0.042 0.000 2.515 119 N HA -0.023 4.726 4.740 0.014 0.000 0.185 119 N C 1.275 176.726 175.510 -0.098 0.000 1.109 119 N CA 0.525 53.593 53.050 0.030 0.000 0.903 119 N CB -0.116 38.426 38.487 0.093 0.000 0.969 119 N HN 0.441 nan 8.380 nan 0.000 0.450 120 E N 1.027 121.189 120.200 -0.064 0.000 2.068 120 E HA -0.191 4.167 4.350 0.014 0.000 0.207 120 E C -0.663 175.888 176.600 -0.081 0.000 1.032 120 E CA 1.610 57.974 56.400 -0.060 0.000 0.839 120 E CB -1.579 28.111 29.700 -0.018 0.000 0.758 120 E HN 0.439 nan 8.360 nan 0.000 0.457 121 P HA -0.072 nan 4.420 nan 0.000 0.216 121 P C 1.902 179.115 177.300 -0.144 0.000 1.153 121 P CA 1.068 64.106 63.100 -0.104 0.000 0.848 121 P CB -0.061 31.579 31.700 -0.100 0.000 0.787 122 V N 1.008 120.778 119.914 -0.240 0.000 2.295 122 V HA -0.217 3.911 4.120 0.014 0.000 0.246 122 V C 2.792 178.849 176.094 -0.062 0.000 1.049 122 V CA 1.511 63.666 62.300 -0.243 0.000 1.024 122 V CB -1.091 30.287 31.823 -0.741 0.000 0.648 122 V HN -0.018 nan 8.190 nan 0.000 0.447 123 I N 0.597 121.094 120.570 -0.122 0.000 2.208 123 I HA -0.259 3.919 4.170 0.014 0.000 0.245 123 I C 2.687 178.769 176.117 -0.058 0.000 1.097 123 I CA 2.079 63.305 61.300 -0.123 0.000 1.363 123 I CB -1.534 36.323 38.000 -0.238 0.000 1.051 123 I HN 0.337 nan 8.210 nan 0.000 0.413 124 A N 0.779 123.569 122.820 -0.051 0.000 1.855 124 A HA -0.245 4.083 4.320 0.014 0.000 0.215 124 A C 2.462 180.052 177.584 0.011 0.000 1.191 124 A CA 1.864 53.886 52.037 -0.024 0.000 0.613 124 A CB -0.647 18.333 19.000 -0.034 0.000 0.829 124 A HN 0.360 nan 8.150 nan 0.000 0.442 125 K N -0.368 120.046 120.400 0.022 0.000 2.152 125 K HA -0.082 4.246 4.320 0.014 0.000 0.206 125 K C 1.877 178.618 176.600 0.234 0.000 1.048 125 K CA 1.197 57.532 56.287 0.079 0.000 0.933 125 K CB -0.302 32.178 32.500 -0.033 0.000 0.721 125 K HN 0.484 nan 8.250 nan 0.000 0.447 126 L N 0.994 122.349 121.223 0.219 0.000 2.079 126 L HA -0.171 4.177 4.340 0.014 0.000 0.210 126 L C 1.457 178.353 176.870 0.045 0.000 1.081 126 L CA 1.334 56.223 54.840 0.080 0.000 0.752 126 L CB -0.202 41.823 42.059 -0.057 0.000 0.896 126 L HN 0.133 nan 8.230 nan 0.000 0.433 127 K N 0.693 121.115 120.400 0.038 0.000 2.914 127 K HA -0.033 4.295 4.320 0.014 0.000 0.246 127 K C 0.428 177.051 176.600 0.038 0.000 0.949 127 K CA 0.338 56.642 56.287 0.029 0.000 1.136 127 K CB -0.064 32.446 32.500 0.017 0.000 0.976 127 K HN 0.368 nan 8.250 nan 0.000 0.473 128 R N 0.541 121.075 120.500 0.057 0.000 2.478 128 R HA 0.120 4.468 4.340 0.014 0.000 0.377 128 R C -0.474 175.870 176.300 0.073 0.000 0.853 128 R CA -0.095 56.040 56.100 0.058 0.000 1.113 128 R CB 0.584 30.917 30.300 0.055 0.000 1.725 128 R HN 0.021 nan 8.270 nan 0.000 0.524 129 L N 0.000 121.266 121.223 0.072 0.000 2.949 129 L HA 0.000 4.348 4.340 0.014 0.000 0.249 129 L CA 0.000 54.884 54.840 0.073 0.000 0.813 129 L CB 0.000 42.149 42.059 0.151 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502