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 3krd_1_A DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXXVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.608 174.600 0.014 0.000 1.055 8 S CA 0.000 58.206 58.200 0.010 0.000 1.107 8 S CB 0.000 63.206 63.200 0.009 0.000 0.593 9 P HA -0.210 nan 4.420 nan 0.000 0.219 9 P C 1.266 178.587 177.300 0.034 0.000 1.161 9 P CA 1.693 64.807 63.100 0.023 0.000 0.909 9 P CB 0.112 31.827 31.700 0.024 0.000 0.793 10 E N -1.117 119.103 120.200 0.033 0.000 2.153 10 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 10 E C 2.154 178.779 176.600 0.042 0.000 0.988 10 E CA 0.903 57.328 56.400 0.041 0.000 0.811 10 E CB -0.283 29.437 29.700 0.033 0.000 0.746 10 E HN 0.239 nan 8.360 nan 0.000 0.466 11 Q N 1.070 120.888 119.800 0.030 0.000 2.020 11 Q HA -0.069 4.270 4.340 -0.000 0.000 0.198 11 Q C 2.032 178.048 176.000 0.026 0.000 0.974 11 Q CA 1.815 57.634 55.803 0.026 0.000 0.829 11 Q CB -0.447 28.301 28.738 0.017 0.000 0.894 11 Q HN 0.211 nan 8.270 nan 0.000 0.433 12 A N 0.247 123.077 122.820 0.016 0.000 1.873 12 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 12 A C 2.086 179.676 177.584 0.011 0.000 1.193 12 A CA 2.229 54.265 52.037 -0.002 0.000 0.629 12 A CB -0.779 18.212 19.000 -0.015 0.000 0.826 12 A HN 0.479 nan 8.150 nan 0.000 0.447 13 M N -0.669 118.963 119.600 0.053 0.000 2.082 13 M HA -0.165 4.315 4.480 -0.000 0.000 0.258 13 M C 2.134 178.537 176.300 0.172 0.000 1.069 13 M CA 1.990 57.375 55.300 0.142 0.000 1.102 13 M CB -0.774 31.931 32.600 0.175 0.000 1.336 13 M HN 0.534 nan 8.290 nan 0.000 0.404 14 R N -0.470 120.097 120.500 0.112 0.000 2.081 14 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 14 R C 2.083 178.431 176.300 0.081 0.000 1.131 14 R CA 1.802 57.964 56.100 0.103 0.000 0.960 14 R CB -0.186 30.155 30.300 0.068 0.000 0.856 14 R HN 0.491 nan 8.270 nan 0.000 0.436 15 E N -0.113 120.113 120.200 0.044 0.000 2.031 15 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 15 E C 2.212 178.814 176.600 0.003 0.000 0.994 15 E CA 1.358 57.768 56.400 0.016 0.000 0.800 15 E CB 0.012 29.711 29.700 -0.002 0.000 0.752 15 E HN 0.338 nan 8.360 nan 0.000 0.447 16 R N 0.367 120.855 120.500 -0.021 0.000 2.096 16 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 16 R C 2.642 178.961 176.300 0.032 0.000 1.139 16 R CA 1.480 57.530 56.100 -0.083 0.000 0.952 16 R CB -0.581 29.533 30.300 -0.309 0.000 0.854 16 R HN 0.041 nan 8.270 nan 0.000 0.436 17 S N 0.558 116.390 115.700 0.220 0.000 2.370 17 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 17 S C 1.923 176.524 174.600 0.000 0.000 1.033 17 S CA 1.708 60.087 58.200 0.299 0.000 1.011 17 S CB -0.105 63.335 63.200 0.400 0.000 0.852 17 S HN 0.268 nan 8.310 nan 0.000 0.457 18 E N 1.232 121.446 120.200 0.024 0.000 2.047 18 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 18 E C 2.035 178.597 176.600 -0.064 0.000 0.987 18 E CA 1.345 57.737 56.400 -0.012 0.000 0.799 18 E CB -0.750 28.957 29.700 0.011 0.000 0.752 18 E HN 0.579 nan 8.360 nan 0.000 0.449 19 L N -0.334 120.852 121.223 -0.061 0.000 2.043 19 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 19 L C 2.188 178.989 176.870 -0.114 0.000 1.075 19 L CA 1.887 56.686 54.840 -0.068 0.000 0.752 19 L CB -0.400 41.625 42.059 -0.055 0.000 0.891 19 L HN 0.273 nan 8.230 nan 0.000 0.432 20 A N -0.369 122.320 122.820 -0.218 0.000 1.854 20 A HA -0.219 4.101 4.320 -0.000 0.000 0.214 20 A C 2.412 179.782 177.584 -0.358 0.000 1.192 20 A CA 1.506 53.327 52.037 -0.360 0.000 0.611 20 A CB -0.652 17.883 19.000 -0.775 0.000 0.832 20 A HN 0.442 nan 8.150 nan 0.000 0.442 21 R N -0.057 120.201 120.500 -0.405 0.000 2.091 21 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 21 R C 2.178 178.447 176.300 -0.052 0.000 1.136 21 R CA 1.911 57.925 56.100 -0.144 0.000 0.959 21 R CB -0.244 30.040 30.300 -0.025 0.000 0.856 21 R HN 0.545 nan 8.270 nan 0.000 0.437 22 K N -1.065 119.301 120.400 -0.056 0.000 2.032 22 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 22 K C 2.091 178.683 176.600 -0.014 0.000 1.048 22 K CA 1.453 57.726 56.287 -0.023 0.000 0.927 22 K CB -0.384 32.102 32.500 -0.023 0.000 0.712 22 K HN 0.317 nan 8.250 nan 0.000 0.441 23 G N 1.619 110.403 108.800 -0.026 0.000 2.440 23 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 23 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 23 G C 1.507 176.420 174.900 0.021 0.000 1.154 23 G CA 0.885 45.982 45.100 -0.004 0.000 0.767 23 G HN 0.173 nan 8.290 nan 0.000 0.552 24 I N 1.274 121.858 120.570 0.023 0.000 2.394 24 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 24 I C 3.247 179.392 176.117 0.047 0.000 1.136 24 I CA 0.759 62.092 61.300 0.054 0.000 1.425 24 I CB -0.219 37.828 38.000 0.078 0.000 1.079 24 I HN 0.242 nan 8.210 nan 0.000 0.425 25 A N 2.036 124.876 122.820 0.033 0.000 1.877 25 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 25 A C 2.350 179.951 177.584 0.028 0.000 1.186 25 A CA 1.763 53.818 52.037 0.030 0.000 0.620 25 A CB -0.672 18.341 19.000 0.023 0.000 0.822 25 A HN 0.537 nan 8.150 nan 0.000 0.443 26 R N -0.299 120.216 120.500 0.025 0.000 2.339 26 R HA 0.317 4.657 4.340 -0.000 0.000 0.199 26 R C 0.600 176.921 176.300 0.035 0.000 1.018 26 R CA 0.636 56.751 56.100 0.025 0.000 1.036 26 R CB -0.499 29.812 30.300 0.019 0.000 0.899 26 R HN 0.366 nan 8.270 nan 0.000 0.473 27 A N 1.555 124.403 122.820 0.046 0.000 2.282 27 A HA 0.381 4.701 4.320 -0.000 0.000 0.319 27 A C -0.527 177.089 177.584 0.053 0.000 1.121 27 A CA -0.840 51.234 52.037 0.063 0.000 0.836 27 A CB 0.742 19.796 19.000 0.091 0.000 1.146 27 A HN 0.278 nan 8.150 nan 0.000 0.494 28 K N 0.688 121.124 120.400 0.060 0.000 2.336 28 K HA 0.279 4.599 4.320 -0.000 0.000 0.262 28 K C -0.053 176.568 176.600 0.036 0.000 0.992 28 K CA 0.151 56.465 56.287 0.046 0.000 0.927 28 K CB 0.344 32.876 32.500 0.052 0.000 0.956 28 K HN 0.596 nan 8.250 nan 0.000 0.495 29 S N 0.653 116.368 115.700 0.025 0.000 2.616 29 S HA 0.404 4.873 4.470 -0.000 0.000 0.277 29 S C -0.472 174.135 174.600 0.011 0.000 1.234 29 S CA -0.936 57.273 58.200 0.015 0.000 1.028 29 S CB 1.311 64.519 63.200 0.012 0.000 0.988 29 S HN 0.292 nan 8.310 nan 0.000 0.522 30 V N 2.300 122.216 119.914 0.004 0.000 2.789 30 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 30 V C -0.650 175.459 176.094 0.024 0.000 1.073 30 V CA -0.648 61.659 62.300 0.011 0.000 0.921 30 V CB 1.965 33.775 31.823 -0.022 0.000 1.009 30 V HN 0.638 nan 8.190 nan 0.000 0.426 31 V N 2.044 121.983 119.914 0.043 0.000 2.925 31 V HA 0.973 5.093 4.120 -0.000 0.000 0.311 31 V C -0.252 175.865 176.094 0.037 0.000 1.104 31 V CA -0.311 62.010 62.300 0.034 0.000 0.954 31 V CB 2.169 33.990 31.823 -0.002 0.000 1.022 31 V HN 1.177 nan 8.190 nan 0.000 0.427 32 A N 4.410 127.229 122.820 -0.001 0.000 2.486 32 A HA 1.019 5.339 4.320 -0.000 0.000 0.300 32 A C -1.500 176.039 177.584 -0.076 0.000 1.048 32 A CA -0.508 51.440 52.037 -0.148 0.000 0.696 32 A CB 1.772 20.553 19.000 -0.365 0.000 1.278 32 A HN 1.215 nan 8.150 nan 0.000 0.405 33 L N -0.818 120.353 121.223 -0.087 0.000 2.465 33 L HA 0.951 5.290 4.340 -0.000 0.000 0.257 33 L C 0.066 176.994 176.870 0.097 0.000 0.988 33 L CA -0.947 53.914 54.840 0.035 0.000 0.827 33 L CB 1.560 43.705 42.059 0.144 0.000 1.397 33 L HN 1.021 nan 8.230 nan 0.000 0.410 34 A N 1.199 124.092 122.820 0.122 0.000 2.462 34 A HA 0.621 4.941 4.320 -0.000 0.000 0.243 34 A C -0.741 177.075 177.584 0.387 0.000 1.076 34 A CA 0.320 52.467 52.037 0.184 0.000 0.773 34 A CB -0.115 18.955 19.000 0.116 0.000 1.010 34 A HN 1.088 nan 8.150 nan 0.000 0.493 35 Y N -1.564 118.809 120.300 0.122 0.000 2.829 35 Y HA 0.620 5.170 4.550 -0.000 0.000 0.322 35 Y C 0.958 176.893 175.900 0.058 0.000 1.357 35 Y CA -0.312 57.850 58.100 0.102 0.000 1.081 35 Y CB 0.746 39.247 38.460 0.068 0.000 1.339 35 Y HN 0.685 nan 8.280 nan 0.000 0.469 36 A N 0.696 123.453 122.820 -0.104 0.000 1.908 36 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 36 A C 1.823 179.133 177.584 -0.457 0.000 1.181 36 A CA 1.942 53.864 52.037 -0.191 0.000 0.627 36 A CB -1.615 17.369 19.000 -0.027 0.000 0.818 36 A HN 1.249 nan 8.150 nan 0.000 0.445 37 G N -2.592 105.556 108.800 -1.086 0.000 3.141 37 G HA2 0.452 4.412 3.960 -0.000 0.000 0.218 37 G HA3 0.452 4.412 3.960 -0.000 0.000 0.218 37 G C 0.821 175.287 174.900 -0.723 0.000 1.170 37 G CA 0.740 45.361 45.100 -0.800 0.000 0.769 37 G HN 1.499 nan 8.290 nan 0.000 0.546 38 G N -1.168 107.139 108.800 -0.821 0.000 2.145 38 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.203 38 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.203 38 G C -0.978 173.885 174.900 -0.061 0.000 1.096 38 G CA -0.012 44.913 45.100 -0.292 0.000 1.282 38 G HN 0.684 nan 8.290 nan 0.000 0.474 39 V N 0.990 120.998 119.914 0.157 0.000 2.735 39 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 39 V C -0.834 175.330 176.094 0.118 0.000 1.061 39 V CA -0.578 61.801 62.300 0.131 0.000 0.913 39 V CB 1.670 33.448 31.823 -0.075 0.000 1.005 39 V HN 0.931 nan 8.190 nan 0.000 0.428 40 L N 4.937 126.123 121.223 -0.062 0.000 2.313 40 L HA 0.686 5.026 4.340 -0.000 0.000 0.283 40 L C -1.292 175.399 176.870 -0.298 0.000 1.013 40 L CA 0.169 54.911 54.840 -0.164 0.000 0.816 40 L CB 1.090 43.022 42.059 -0.212 0.000 1.236 40 L HN 0.453 nan 8.230 nan 0.000 0.419 41 F N 4.788 124.746 119.950 0.014 0.000 2.444 41 F HA 0.685 5.212 4.527 -0.000 0.000 0.342 41 F C -0.311 175.488 175.800 -0.002 0.000 1.121 41 F CA -0.657 57.357 58.000 0.024 0.000 0.997 41 F CB 2.000 41.038 39.000 0.065 0.000 1.130 41 F HN 0.097 nan 8.300 nan 0.000 0.454 42 V N 2.987 122.996 119.914 0.160 0.000 2.612 42 V HA 0.847 4.967 4.120 -0.000 0.000 0.301 42 V C -0.716 175.423 176.094 0.075 0.000 1.059 42 V CA -0.804 61.547 62.300 0.084 0.000 0.886 42 V CB 1.539 33.376 31.823 0.024 0.000 1.007 42 V HN 0.895 nan 8.190 nan 0.000 0.426 43 A N 3.049 125.910 122.820 0.068 0.000 2.435 43 A HA 0.777 5.097 4.320 -0.000 0.000 0.304 43 A C -0.534 177.075 177.584 0.042 0.000 1.064 43 A CA -0.658 51.409 52.037 0.050 0.000 0.727 43 A CB 1.594 20.623 19.000 0.049 0.000 1.284 43 A HN 0.818 nan 8.150 nan 0.000 0.415 44 E N 1.663 121.884 120.200 0.034 0.000 2.104 44 E HA 0.187 4.537 4.350 -0.000 0.000 0.278 44 E C -0.923 175.703 176.600 0.044 0.000 1.127 44 E CA -0.084 56.335 56.400 0.032 0.000 0.897 44 E CB 0.229 29.944 29.700 0.026 0.000 1.043 44 E HN 0.498 nan 8.360 nan 0.000 0.410 45 N N 5.898 124.624 118.700 0.043 0.000 2.549 45 N HA 0.217 4.957 4.740 -0.000 0.000 0.290 45 N C -2.461 173.070 175.510 0.035 0.000 1.122 45 N CA -1.801 51.279 53.050 0.051 0.000 0.885 45 N CB 1.840 40.372 38.487 0.074 0.000 1.455 45 N HN 0.181 nan 8.380 nan 0.000 0.521 46 P HA -0.055 nan 4.420 nan 0.000 0.217 46 P C 0.285 177.588 177.300 0.004 0.000 1.151 46 P CA 0.826 63.933 63.100 0.011 0.000 0.828 46 P CB 0.167 31.869 31.700 0.004 0.000 0.788 47 S N 0.079 115.777 115.700 -0.002 0.000 2.546 47 S HA -0.007 4.463 4.470 -0.000 0.000 0.290 47 S C 1.564 176.163 174.600 -0.002 0.000 1.290 47 S CA -0.266 57.922 58.200 -0.020 0.000 1.069 47 S CB 0.153 63.321 63.200 -0.055 0.000 0.846 47 S HN -0.053 nan 8.310 nan 0.000 0.495 48 R N 2.513 123.009 120.500 -0.008 0.000 2.075 48 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 48 R C 2.009 178.314 176.300 0.009 0.000 1.126 48 R CA 1.698 57.800 56.100 0.003 0.000 0.963 48 R CB -0.643 29.656 30.300 -0.001 0.000 0.858 48 R HN 0.828 nan 8.270 nan 0.000 0.435 49 S N -0.751 114.944 115.700 -0.008 0.000 2.603 49 S HA 0.255 4.725 4.470 -0.000 0.000 0.232 49 S C 0.535 175.131 174.600 -0.006 0.000 1.016 49 S CA -0.502 57.698 58.200 0.000 0.000 0.976 49 S CB 0.279 63.476 63.200 -0.005 0.000 0.921 49 S HN -0.003 nan 8.310 nan 0.000 0.516 50 L N 2.082 123.280 121.223 -0.043 0.000 2.305 50 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 50 L C -0.417 176.518 176.870 0.109 0.000 1.013 50 L CA -0.572 54.218 54.840 -0.085 0.000 0.819 50 L CB 1.620 43.411 42.059 -0.447 0.000 1.227 50 L HN 0.121 nan 8.230 nan 0.000 0.417 51 Q N 2.022 122.010 119.800 0.313 0.000 2.235 51 Q HA 0.346 4.686 4.340 -0.000 0.000 0.256 51 Q C -0.024 176.275 176.000 0.498 0.000 0.951 51 Q CA -0.481 55.528 55.803 0.342 0.000 0.890 51 Q CB 2.428 31.318 28.738 0.254 0.000 1.279 51 Q HN 0.443 nan 8.270 nan 0.000 0.444 52 K N 1.193 121.781 120.400 0.314 0.000 2.373 52 K HA 0.326 4.646 4.320 -0.000 0.000 0.200 52 K C -0.215 176.404 176.600 0.032 0.000 1.054 52 K CA 0.245 56.629 56.287 0.161 0.000 1.065 52 K CB 0.910 33.427 32.500 0.029 0.000 0.886 52 K HN 0.461 nan 8.250 nan 0.000 0.546 53 I N 0.587 121.222 120.570 0.108 0.000 2.465 53 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 53 I C -0.607 175.583 176.117 0.123 0.000 1.014 53 I CA -0.740 60.581 61.300 0.034 0.000 1.093 53 I CB 2.108 40.118 38.000 0.018 0.000 1.267 53 I HN -0.137 nan 8.210 nan 0.000 0.431 54 S N 4.242 119.960 115.700 0.030 0.000 2.596 54 S HA 0.322 4.792 4.470 -0.000 0.000 0.270 54 S C -1.165 173.042 174.600 -0.656 0.000 1.155 54 S CA -0.701 57.334 58.200 -0.274 0.000 0.827 54 S CB 1.910 65.029 63.200 -0.135 0.000 1.130 54 S HN 0.694 nan 8.310 nan 0.000 0.467 55 E N 2.016 121.520 120.200 -1.160 0.000 2.354 55 E HA 0.334 4.684 4.350 -0.000 0.000 0.269 55 E C 0.008 176.448 176.600 -0.267 0.000 1.036 55 E CA -0.312 55.600 56.400 -0.812 0.000 0.876 55 E CB 0.588 29.832 29.700 -0.760 0.000 1.009 55 E HN 0.664 nan 8.360 nan 0.000 0.416 56 L N 3.144 124.341 121.223 -0.043 0.000 2.519 56 L HA 0.261 4.601 4.340 -0.000 0.000 0.194 56 L C 0.089 177.081 176.870 0.203 0.000 1.072 56 L CA -0.019 54.864 54.840 0.073 0.000 0.845 56 L CB 0.392 42.553 42.059 0.168 0.000 1.138 56 L HN 0.608 nan 8.230 nan 0.000 0.487 57 Y N -0.676 119.652 120.300 0.047 0.000 2.896 57 Y HA 0.151 4.701 4.550 -0.000 0.000 0.317 57 Y C 0.480 176.429 175.900 0.082 0.000 1.444 57 Y CA -0.973 57.164 58.100 0.062 0.000 1.084 57 Y CB 0.577 39.086 38.460 0.083 0.000 1.382 57 Y HN -0.080 nan 8.280 nan 0.000 0.471 58 D N 0.213 120.540 120.400 -0.123 0.000 2.154 58 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 58 D C 1.060 177.415 176.300 0.092 0.000 1.003 58 D CA 1.939 55.920 54.000 -0.032 0.000 0.849 58 D CB 0.132 40.932 40.800 -0.000 0.000 0.942 58 D HN 0.293 nan 8.370 nan 0.000 0.446 59 R N -0.365 120.210 120.500 0.123 0.000 2.543 59 R HA 0.275 4.615 4.340 -0.000 0.000 0.323 59 R C -0.497 175.898 176.300 0.159 0.000 1.002 59 R CA -0.119 56.028 56.100 0.079 0.000 1.106 59 R CB 0.685 30.915 30.300 -0.116 0.000 1.280 59 R HN 0.050 nan 8.270 nan 0.000 0.549 60 V N 0.537 120.583 119.914 0.219 0.000 2.417 60 V HA 0.692 4.812 4.120 -0.000 0.000 0.291 60 V C 0.547 176.809 176.094 0.280 0.000 1.024 60 V CA -0.916 61.534 62.300 0.250 0.000 0.861 60 V CB 1.739 33.707 31.823 0.241 0.000 0.985 60 V HN 0.265 nan 8.190 nan 0.000 0.436 61 G N 2.711 111.722 108.800 0.352 0.000 2.489 61 G HA2 0.744 4.704 3.960 -0.000 0.000 0.327 61 G HA3 0.744 4.704 3.960 -0.000 0.000 0.327 61 G C -1.683 173.396 174.900 0.299 0.000 1.189 61 G CA -0.544 44.764 45.100 0.346 0.000 0.962 61 G HN 0.559 nan 8.290 nan 0.000 0.486 62 F N 0.607 120.477 119.950 -0.134 0.000 2.556 62 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 62 F C -0.326 175.267 175.800 -0.344 0.000 1.106 62 F CA -0.730 57.184 58.000 -0.143 0.000 0.911 62 F CB 2.168 41.122 39.000 -0.077 0.000 1.190 62 F HN 0.769 nan 8.300 nan 0.000 0.448 63 A N 3.956 126.293 122.820 -0.804 0.000 2.486 63 A HA 0.974 5.294 4.320 -0.000 0.000 0.300 63 A C -1.768 175.267 177.584 -0.915 0.000 1.048 63 A CA -0.117 51.541 52.037 -0.631 0.000 0.696 63 A CB 1.380 20.297 19.000 -0.138 0.000 1.278 63 A HN 1.640 nan 8.150 nan 0.000 0.405 64 A N 0.228 122.567 122.820 -0.801 0.000 2.594 64 A HA 1.015 5.335 4.320 -0.000 0.000 0.291 64 A C -0.535 176.606 177.584 -0.738 0.000 1.105 64 A CA -0.043 51.481 52.037 -0.856 0.000 0.694 64 A CB 1.367 19.703 19.000 -1.106 0.000 1.291 64 A HN 2.604 nan 8.150 nan 0.000 0.410 65 A N -0.328 122.221 122.820 -0.452 0.000 2.475 65 A HA 1.020 5.340 4.320 -0.000 0.000 0.301 65 A C 0.280 177.894 177.584 0.050 0.000 1.059 65 A CA 0.285 52.217 52.037 -0.176 0.000 0.710 65 A CB 1.205 20.160 19.000 -0.074 0.000 1.288 65 A HN 2.891 nan 8.150 nan 0.000 0.408 66 G N 0.546 109.481 108.800 0.225 0.000 2.265 66 G HA2 0.145 4.105 3.960 -0.000 0.000 0.246 66 G HA3 0.145 4.105 3.960 -0.000 0.000 0.246 66 G C -0.459 174.645 174.900 0.339 0.000 1.299 66 G CA -0.274 44.981 45.100 0.259 0.000 1.117 66 G HN 0.961 nan 8.290 nan 0.000 0.485 67 K N 0.488 120.997 120.400 0.182 0.000 2.378 67 K HA 0.400 4.720 4.320 -0.000 0.000 0.288 67 K C 1.319 177.790 176.600 -0.216 0.000 1.057 67 K CA -0.090 56.213 56.287 0.027 0.000 0.971 67 K CB 0.107 32.565 32.500 -0.070 0.000 0.975 67 K HN 0.472 nan 8.250 nan 0.000 0.475 68 F N 5.325 124.987 119.950 -0.479 0.000 2.063 68 F HA -0.344 4.183 4.527 -0.000 0.000 0.298 68 F C 1.586 176.850 175.800 -0.893 0.000 1.109 68 F CA 2.667 60.019 58.000 -1.081 0.000 1.212 68 F CB -0.384 38.330 39.000 -0.476 0.000 0.973 68 F HN 0.854 nan 8.300 nan 0.000 0.480 69 N N -0.695 117.755 118.700 -0.417 0.000 2.348 69 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 69 N C 1.452 176.686 175.510 -0.460 0.000 1.019 69 N CA 1.653 54.467 53.050 -0.395 0.000 0.880 69 N CB -0.536 37.870 38.487 -0.135 0.000 0.965 69 N HN 0.542 nan 8.380 nan 0.000 0.437 70 E N -0.534 119.356 120.200 -0.517 0.000 2.140 70 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 70 E C 1.088 177.601 176.600 -0.144 0.000 0.973 70 E CA 0.767 56.839 56.400 -0.547 0.000 0.829 70 E CB -0.064 29.111 29.700 -0.874 0.000 0.781 70 E HN 0.676 nan 8.360 nan 0.000 0.466 71 F N 0.004 119.888 119.950 -0.110 0.000 2.664 71 F HA 0.215 4.742 4.527 -0.000 0.000 0.296 71 F C 1.451 177.228 175.800 -0.038 0.000 1.125 71 F CA 0.391 58.413 58.000 0.037 0.000 1.444 71 F CB -0.336 38.709 39.000 0.075 0.000 1.114 71 F HN -0.149 nan 8.300 nan 0.000 0.576 72 D N 0.539 120.700 120.400 -0.399 0.000 2.194 72 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 72 D C 1.854 178.050 176.300 -0.173 0.000 0.964 72 D CA 1.116 54.882 54.000 -0.390 0.000 0.846 72 D CB -0.165 40.074 40.800 -0.936 0.000 0.962 72 D HN 0.081 nan 8.370 nan 0.000 0.490 73 N N 0.003 118.637 118.700 -0.110 0.000 2.084 73 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 73 N C 1.954 177.524 175.510 0.100 0.000 1.030 73 N CA 0.700 53.763 53.050 0.021 0.000 0.849 73 N CB -0.272 38.288 38.487 0.122 0.000 1.012 73 N HN 0.309 nan 8.380 nan 0.000 0.423 74 L N 0.718 122.063 121.223 0.205 0.000 2.083 74 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 74 L C 2.631 179.610 176.870 0.183 0.000 1.083 74 L CA 0.862 55.879 54.840 0.295 0.000 0.752 74 L CB -0.338 41.946 42.059 0.374 0.000 0.899 74 L HN 0.168 nan 8.230 nan 0.000 0.433 75 R N 0.562 120.987 120.500 -0.125 0.000 2.083 75 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 75 R C 2.503 178.653 176.300 -0.251 0.000 1.137 75 R CA 1.566 57.303 56.100 -0.605 0.000 0.951 75 R CB -0.079 29.799 30.300 -0.704 0.000 0.851 75 R HN 0.280 nan 8.270 nan 0.000 0.434 76 R N -0.742 119.682 120.500 -0.127 0.000 2.073 76 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 76 R C 2.414 178.701 176.300 -0.021 0.000 1.134 76 R CA 1.404 57.463 56.100 -0.067 0.000 0.952 76 R CB -0.609 29.664 30.300 -0.044 0.000 0.850 76 R HN 0.404 nan 8.270 nan 0.000 0.433 77 G N 0.090 108.899 108.800 0.016 0.000 2.450 77 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 77 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 77 G C 1.461 176.366 174.900 0.008 0.000 1.130 77 G CA 0.898 46.016 45.100 0.029 0.000 0.760 77 G HN 0.470 nan 8.290 nan 0.000 0.557 78 G N 0.970 109.769 108.800 -0.001 0.000 2.402 78 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 78 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 78 G C 1.757 176.677 174.900 0.034 0.000 1.162 78 G CA 0.703 45.766 45.100 -0.062 0.000 0.777 78 G HN 0.435 nan 8.290 nan 0.000 0.539 79 I N 0.290 120.865 120.570 0.007 0.000 2.286 79 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 79 I C 2.830 178.975 176.117 0.047 0.000 1.115 79 I CA 1.361 62.678 61.300 0.029 0.000 1.392 79 I CB -0.132 37.857 38.000 -0.020 0.000 1.065 79 I HN 0.198 nan 8.210 nan 0.000 0.418 80 Q N 1.069 120.890 119.800 0.035 0.000 2.050 80 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 80 Q C 2.081 178.101 176.000 0.034 0.000 0.980 80 Q CA 2.048 57.868 55.803 0.029 0.000 0.840 80 Q CB -0.597 28.159 28.738 0.029 0.000 0.898 80 Q HN 0.482 nan 8.270 nan 0.000 0.424 81 F N 0.222 120.124 119.950 -0.080 0.000 2.102 81 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 81 F C 1.950 177.687 175.800 -0.105 0.000 1.105 81 F CA 1.779 59.719 58.000 -0.100 0.000 1.239 81 F CB -0.724 38.177 39.000 -0.165 0.000 0.991 81 F HN 0.159 nan 8.300 nan 0.000 0.474 82 A N 0.099 122.914 122.820 -0.007 0.000 1.877 82 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 82 A C 1.967 179.400 177.584 -0.253 0.000 1.186 82 A CA 2.081 53.991 52.037 -0.212 0.000 0.620 82 A CB -1.115 17.840 19.000 -0.075 0.000 0.822 82 A HN 0.464 nan 8.150 nan 0.000 0.443 83 D N -0.828 119.576 120.400 0.005 0.000 2.178 83 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 83 D C 1.975 178.289 176.300 0.024 0.000 0.974 83 D CA 1.674 55.744 54.000 0.117 0.000 0.841 83 D CB -0.552 40.313 40.800 0.107 0.000 0.953 83 D HN 0.402 nan 8.370 nan 0.000 0.478 84 T N 0.827 115.333 114.554 -0.081 0.000 2.777 84 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 84 T C 1.951 176.584 174.700 -0.112 0.000 1.040 84 T CA 0.668 62.717 62.100 -0.085 0.000 1.141 84 T CB 0.215 68.999 68.868 -0.139 0.000 0.868 84 T HN -0.009 nan 8.240 nan 0.000 0.444 85 R N 0.817 121.146 120.500 -0.285 0.000 2.073 85 R HA 0.025 4.365 4.340 -0.000 0.000 0.234 85 R C 2.812 179.097 176.300 -0.024 0.000 1.134 85 R CA 1.569 57.548 56.100 -0.201 0.000 0.952 85 R CB -1.375 28.664 30.300 -0.435 0.000 0.850 85 R HN 0.492 nan 8.270 nan 0.000 0.433 86 G N -0.417 108.337 108.800 -0.076 0.000 2.442 86 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 86 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 86 G C 1.481 176.455 174.900 0.124 0.000 1.141 86 G CA 0.775 45.921 45.100 0.077 0.000 0.763 86 G HN 0.379 nan 8.290 nan 0.000 0.554 87 Y N 1.830 122.130 120.300 -0.001 0.000 2.200 87 Y HA 0.129 4.679 4.550 -0.000 0.000 0.290 87 Y C 2.902 178.735 175.900 -0.111 0.000 1.137 87 Y CA 1.202 59.282 58.100 -0.033 0.000 1.163 87 Y CB -0.321 38.118 38.460 -0.034 0.000 0.988 87 Y HN 0.239 nan 8.280 nan 0.000 0.518 88 A N -0.934 121.760 122.820 -0.210 0.000 1.933 88 A HA -0.100 4.219 4.320 -0.000 0.000 0.218 88 A C 1.347 178.461 177.584 -0.782 0.000 1.175 88 A CA 1.776 53.514 52.037 -0.497 0.000 0.628 88 A CB -0.839 17.878 19.000 -0.472 0.000 0.814 88 A HN 0.575 nan 8.150 nan 0.000 0.444 89 Y N -1.601 118.623 120.300 -0.127 0.000 2.781 89 Y HA 0.478 5.028 4.550 -0.000 0.000 0.182 89 Y C 0.562 176.411 175.900 -0.085 0.000 0.949 89 Y CA 0.106 58.146 58.100 -0.100 0.000 1.525 89 Y CB -0.027 38.384 38.460 -0.081 0.000 1.138 89 Y HN 0.313 nan 8.280 nan 0.000 0.454 90 D N -2.078 118.406 120.400 0.140 0.000 2.599 90 D HA 0.321 4.961 4.640 -0.000 0.000 0.252 90 D C 0.270 176.646 176.300 0.125 0.000 1.232 90 D CA -0.538 53.511 54.000 0.082 0.000 0.819 90 D CB 1.298 42.132 40.800 0.056 0.000 1.401 90 D HN 0.064 nan 8.370 nan 0.000 0.429 91 R N 0.395 120.994 120.500 0.165 0.000 2.083 91 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 91 R C 1.636 178.106 176.300 0.284 0.000 1.137 91 R CA 1.120 57.402 56.100 0.303 0.000 0.951 91 R CB -0.134 30.324 30.300 0.263 0.000 0.851 91 R HN 0.342 nan 8.270 nan 0.000 0.434 92 R N 0.539 121.135 120.500 0.159 0.000 2.357 92 R HA -0.064 4.276 4.340 -0.000 0.000 0.202 92 R C 0.832 177.188 176.300 0.093 0.000 1.047 92 R CA 0.624 56.786 56.100 0.103 0.000 1.034 92 R CB 0.057 30.325 30.300 -0.053 0.000 0.875 92 R HN 0.297 nan 8.270 nan 0.000 0.473 93 D N -0.144 120.300 120.400 0.073 0.000 2.348 93 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 93 D C 0.052 176.348 176.300 -0.008 0.000 0.998 93 D CA 0.454 54.465 54.000 0.017 0.000 0.873 93 D CB 0.541 41.337 40.800 -0.005 0.000 0.925 93 D HN -0.058 nan 8.370 nan 0.000 0.524 94 V N 1.789 121.699 119.914 -0.007 0.000 2.530 94 V HA 0.243 4.363 4.120 -0.000 0.000 0.282 94 V C 0.729 176.841 176.094 0.030 0.000 1.048 94 V CA -0.024 62.217 62.300 -0.097 0.000 0.997 94 V CB 1.323 32.862 31.823 -0.473 0.000 0.987 94 V HN 0.145 nan 8.190 nan 0.000 0.477 95 T N 1.097 115.668 114.554 0.029 0.000 2.901 95 T HA 0.554 4.904 4.350 -0.000 0.000 0.293 95 T C 1.123 175.844 174.700 0.034 0.000 1.084 95 T CA 0.003 62.139 62.100 0.061 0.000 1.008 95 T CB 1.814 70.713 68.868 0.051 0.000 1.170 95 T HN 0.645 nan 8.240 nan 0.000 0.509 96 G N 0.363 109.194 108.800 0.052 0.000 2.422 96 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 96 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 96 G C 1.416 176.177 174.900 -0.231 0.000 1.146 96 G CA 0.799 45.907 45.100 0.012 0.000 0.769 96 G HN 0.870 nan 8.290 nan 0.000 0.547 97 R N 0.165 120.521 120.500 -0.240 0.000 2.091 97 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 97 R C 2.685 178.816 176.300 -0.281 0.000 1.136 97 R CA 1.792 57.650 56.100 -0.403 0.000 0.959 97 R CB -0.313 29.914 30.300 -0.121 0.000 0.856 97 R HN 0.465 nan 8.270 nan 0.000 0.437 98 Q N 0.184 119.900 119.800 -0.140 0.000 2.084 98 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 98 Q C 2.317 178.181 176.000 -0.227 0.000 0.978 98 Q CA 1.633 57.374 55.803 -0.103 0.000 0.844 98 Q CB -0.118 28.654 28.738 0.056 0.000 0.898 98 Q HN 0.369 nan 8.270 nan 0.000 0.426 99 L N 0.171 121.284 121.223 -0.184 0.000 2.046 99 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 99 L C 2.518 179.246 176.870 -0.236 0.000 1.077 99 L CA 1.050 55.725 54.840 -0.274 0.000 0.747 99 L CB -0.550 41.480 42.059 -0.048 0.000 0.896 99 L HN 0.213 nan 8.230 nan 0.000 0.432 100 A N -0.100 122.611 122.820 -0.182 0.000 1.902 100 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 100 A C 2.166 179.678 177.584 -0.121 0.000 1.181 100 A CA 2.006 53.975 52.037 -0.113 0.000 0.623 100 A CB -0.716 18.023 19.000 -0.435 0.000 0.818 100 A HN 0.459 nan 8.150 nan 0.000 0.443 101 N N 0.341 118.914 118.700 -0.213 0.000 2.104 101 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 101 N C 1.684 177.064 175.510 -0.216 0.000 1.024 101 N CA 1.832 54.776 53.050 -0.176 0.000 0.853 101 N CB -0.338 38.047 38.487 -0.171 0.000 1.008 101 N HN 0.221 nan 8.380 nan 0.000 0.424 102 V N 0.433 120.115 119.914 -0.387 0.000 2.358 102 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 102 V C 1.873 177.759 176.094 -0.346 0.000 1.047 102 V CA 1.298 63.279 62.300 -0.530 0.000 1.035 102 V CB -0.785 30.375 31.823 -1.105 0.000 0.658 102 V HN 0.235 nan 8.190 nan 0.000 0.452 103 Y N 0.773 120.957 120.300 -0.193 0.000 2.200 103 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 103 Y C 2.549 178.400 175.900 -0.081 0.000 1.137 103 Y CA 0.946 58.989 58.100 -0.094 0.000 1.163 103 Y CB -1.180 37.264 38.460 -0.027 0.000 0.988 103 Y HN 0.178 nan 8.280 nan 0.000 0.518 104 A N -0.181 122.678 122.820 0.066 0.000 1.873 104 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 104 A C 2.252 179.823 177.584 -0.021 0.000 1.193 104 A CA 2.158 54.198 52.037 0.004 0.000 0.629 104 A CB -0.934 18.050 19.000 -0.027 0.000 0.826 104 A HN 0.541 nan 8.150 nan 0.000 0.447 105 Q N -1.070 118.699 119.800 -0.051 0.000 2.119 105 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 105 Q C 2.049 178.026 176.000 -0.038 0.000 0.972 105 Q CA 1.927 57.697 55.803 -0.053 0.000 0.847 105 Q CB -0.211 28.478 28.738 -0.082 0.000 0.903 105 Q HN 0.674 nan 8.270 nan 0.000 0.433 106 T N 1.361 115.891 114.554 -0.039 0.000 2.701 106 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 106 T C 1.868 176.556 174.700 -0.020 0.000 1.040 106 T CA 1.132 63.215 62.100 -0.029 0.000 1.147 106 T CB -0.273 68.592 68.868 -0.006 0.000 0.865 106 T HN 0.225 nan 8.240 nan 0.000 0.426 107 L N 0.794 122.029 121.223 0.019 0.000 2.083 107 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 107 L C 2.993 179.899 176.870 0.061 0.000 1.083 107 L CA 1.288 56.146 54.840 0.030 0.000 0.752 107 L CB -0.918 41.180 42.059 0.066 0.000 0.899 107 L HN 0.391 nan 8.230 nan 0.000 0.433 108 G N -1.066 107.751 108.800 0.027 0.000 2.442 108 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 108 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 108 G C 1.567 176.522 174.900 0.091 0.000 1.141 108 G CA 1.342 46.467 45.100 0.042 0.000 0.763 108 G HN 0.298 nan 8.290 nan 0.000 0.554 109 T N 1.162 115.741 114.554 0.043 0.000 2.770 109 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 109 T C 2.404 177.126 174.700 0.037 0.000 1.039 109 T CA 0.782 62.902 62.100 0.033 0.000 1.142 109 T CB -0.118 68.748 68.868 -0.003 0.000 0.868 109 T HN 0.244 nan 8.240 nan 0.000 0.435 110 I N 0.545 121.115 120.570 0.001 0.000 2.127 110 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 110 I C 2.147 178.305 176.117 0.067 0.000 1.075 110 I CA 1.535 62.812 61.300 -0.039 0.000 1.334 110 I CB -0.429 37.438 38.000 -0.222 0.000 1.040 110 I HN 0.158 nan 8.210 nan 0.000 0.405 111 F N 1.346 121.305 119.950 0.016 0.000 2.202 111 F HA -0.255 4.272 4.527 -0.000 0.000 0.301 111 F C 2.365 178.197 175.800 0.053 0.000 1.082 111 F CA 1.913 59.957 58.000 0.073 0.000 1.313 111 F CB -0.230 38.836 39.000 0.110 0.000 1.024 111 F HN -0.040 nan 8.300 nan 0.000 0.495 112 T N -0.464 114.192 114.554 0.170 0.000 2.837 112 T HA -0.052 4.298 4.350 -0.000 0.000 0.248 112 T C 1.480 176.176 174.700 -0.007 0.000 1.033 112 T CA 1.403 63.552 62.100 0.082 0.000 1.150 112 T CB -0.095 68.850 68.868 0.129 0.000 0.865 112 T HN 0.294 nan 8.240 nan 0.000 0.425 113 E N 0.498 120.701 120.200 0.004 0.000 2.476 113 E HA 0.161 4.510 4.350 -0.000 0.000 0.199 113 E C 0.548 177.138 176.600 -0.017 0.000 1.021 113 E CA -0.019 56.376 56.400 -0.009 0.000 0.907 113 E CB 0.447 30.148 29.700 0.002 0.000 0.974 113 E HN 0.467 nan 8.360 nan 0.000 0.489 114 Q N 0.097 119.885 119.800 -0.021 0.000 2.227 114 Q HA 0.347 4.687 4.340 -0.000 0.000 0.245 114 Q C 0.958 176.948 176.000 -0.016 0.000 0.926 114 Q CA -0.129 55.670 55.803 -0.007 0.000 0.895 114 Q CB 1.553 30.300 28.738 0.015 0.000 1.230 114 Q HN 0.090 nan 8.270 nan 0.000 0.450 115 A N 2.834 125.655 122.820 0.002 0.000 1.869 115 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 115 A C 0.840 178.414 177.584 -0.017 0.000 1.203 115 A CA 1.741 53.773 52.037 -0.007 0.000 0.638 115 A CB -0.021 18.984 19.000 0.007 0.000 0.831 115 A HN 0.597 nan 8.150 nan 0.000 0.450 116 K N -0.406 120.003 120.400 0.015 0.000 2.316 116 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 116 K C -3.111 173.530 176.600 0.068 0.000 0.934 116 K CA -2.440 53.855 56.287 0.014 0.000 0.802 116 K CB 1.719 34.233 32.500 0.024 0.000 1.171 116 K HN -0.012 nan 8.250 nan 0.000 0.426 117 P HA 0.033 nan 4.420 nan 0.000 0.272 117 P C -1.236 176.241 177.300 0.296 0.000 1.240 117 P CA -0.198 62.988 63.100 0.142 0.000 0.791 117 P CB 0.248 32.004 31.700 0.093 0.000 0.978 118 Y N 0.773 121.155 120.300 0.137 0.000 2.365 118 Y HA 0.107 4.657 4.550 -0.000 0.000 0.340 118 Y C 0.955 176.932 175.900 0.127 0.000 1.016 118 Y CA -0.246 57.926 58.100 0.121 0.000 1.196 118 Y CB 0.058 38.605 38.460 0.145 0.000 1.167 118 Y HN 0.366 nan 8.280 nan 0.000 0.509 119 E N 3.780 124.049 120.200 0.116 0.000 2.148 119 E HA 0.295 4.645 4.350 -0.000 0.000 0.308 119 E C -0.649 176.034 176.600 0.138 0.000 1.278 119 E CA -0.277 56.169 56.400 0.078 0.000 1.368 119 E CB -0.079 29.629 29.700 0.014 0.000 1.229 119 E HN 0.383 nan 8.360 nan 0.000 0.494 120 V N -1.706 118.343 119.914 0.225 0.000 3.159 120 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 120 V C -0.913 175.294 176.094 0.189 0.000 1.190 120 V CA -1.075 61.360 62.300 0.224 0.000 1.037 120 V CB 2.472 34.469 31.823 0.290 0.000 1.060 120 V HN 0.272 nan 8.190 nan 0.000 0.437 121 E N 1.340 121.586 120.200 0.077 0.000 2.278 121 E HA 0.689 5.039 4.350 -0.000 0.000 0.272 121 E C -1.812 174.711 176.600 -0.129 0.000 0.890 121 E CA -0.679 55.728 56.400 0.011 0.000 0.770 121 E CB 2.067 31.782 29.700 0.026 0.000 1.212 121 E HN 0.839 nan 8.360 nan 0.000 0.415 122 L N 2.451 123.571 121.223 -0.173 0.000 2.319 122 L HA 0.719 5.059 4.340 -0.000 0.000 0.267 122 L C -0.630 176.085 176.870 -0.257 0.000 1.011 122 L CA -1.239 53.389 54.840 -0.353 0.000 0.818 122 L CB 1.978 43.759 42.059 -0.462 0.000 1.316 122 L HN 0.581 nan 8.230 nan 0.000 0.432 123 C N 2.117 121.222 119.300 -0.325 0.000 2.446 123 C HA 0.749 5.209 4.460 -0.000 0.000 0.329 123 C C -0.556 174.426 174.990 -0.012 0.000 1.166 123 C CA -0.351 58.610 59.018 -0.094 0.000 1.341 123 C CB 0.984 28.724 27.740 0.001 0.000 1.970 123 C HN 0.549 nan 8.230 nan 0.000 0.452 124 V N 5.745 125.748 119.914 0.150 0.000 2.417 124 V HA 0.842 4.962 4.120 -0.000 0.000 0.291 124 V C 0.552 176.854 176.094 0.347 0.000 1.024 124 V CA 0.037 62.495 62.300 0.263 0.000 0.861 124 V CB 1.373 33.347 31.823 0.251 0.000 0.985 124 V HN 1.170 nan 8.190 nan 0.000 0.436 125 A N 4.130 127.181 122.820 0.386 0.000 2.413 125 A HA 0.917 5.237 4.320 -0.000 0.000 0.307 125 A C -0.711 177.051 177.584 0.297 0.000 1.087 125 A CA -0.627 51.612 52.037 0.336 0.000 0.750 125 A CB 1.806 20.999 19.000 0.322 0.000 1.296 125 A HN 0.841 nan 8.150 nan 0.000 0.423 126 E N 0.583 120.916 120.200 0.222 0.000 2.308 126 E HA 0.578 4.928 4.350 -0.000 0.000 0.275 126 E C -1.212 175.448 176.600 0.101 0.000 0.890 126 E CA -0.708 55.793 56.400 0.168 0.000 0.754 126 E CB 2.097 31.896 29.700 0.165 0.000 1.207 126 E HN 0.893 nan 8.360 nan 0.000 0.426 127 V N 0.492 120.445 119.914 0.065 0.000 3.103 127 V HA 0.940 5.060 4.120 -0.000 0.000 0.318 127 V C 0.286 176.365 176.094 -0.026 0.000 1.114 127 V CA -0.514 61.800 62.300 0.024 0.000 1.020 127 V CB 1.168 33.011 31.823 0.033 0.000 1.085 127 V HN 0.846 nan 8.190 nan 0.000 0.446 128 A N 0.570 123.380 122.820 -0.017 0.000 2.386 128 A HA 0.396 4.715 4.320 -0.000 0.000 0.246 128 A C 0.344 177.908 177.584 -0.034 0.000 1.089 128 A CA -0.230 51.801 52.037 -0.009 0.000 0.790 128 A CB -0.379 18.634 19.000 0.021 0.000 1.042 128 A HN 0.998 nan 8.150 nan 0.000 0.497 129 H N -0.792 118.325 119.070 0.078 0.000 2.607 129 H HA 0.106 4.662 4.556 -0.000 0.000 0.367 129 H C -0.429 174.966 175.328 0.113 0.000 1.181 129 H CA 0.366 56.479 56.048 0.108 0.000 1.402 129 H CB 0.428 30.249 29.762 0.098 0.000 1.474 129 H HN 0.656 nan 8.280 nan 0.000 0.596 130 Y N 0.601 120.996 120.300 0.159 0.000 2.904 130 Y HA -0.050 4.500 4.550 -0.000 0.000 0.336 130 Y C 1.515 177.463 175.900 0.080 0.000 1.263 130 Y CA 1.468 59.623 58.100 0.093 0.000 1.547 130 Y CB -0.058 38.449 38.460 0.079 0.000 1.272 130 Y HN 0.968 nan 8.280 nan 0.000 0.596 131 G N 3.564 111.926 108.800 -0.730 0.000 2.228 131 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.270 131 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.270 131 G C 0.368 175.152 174.900 -0.193 0.000 0.976 131 G CA 0.544 45.327 45.100 -0.528 0.000 0.636 131 G HN 0.770 nan 8.290 nan 0.000 0.542 132 E N 0.085 120.236 120.200 -0.081 0.000 2.345 132 E HA 0.568 4.918 4.350 -0.000 0.000 0.259 132 E C -0.214 176.373 176.600 -0.022 0.000 1.117 132 E CA 0.144 56.540 56.400 -0.007 0.000 0.913 132 E CB 0.830 30.582 29.700 0.087 0.000 1.057 132 E HN 0.100 nan 8.360 nan 0.000 0.432 133 T N 2.566 117.116 114.554 -0.007 0.000 2.934 133 T HA 0.382 4.732 4.350 -0.000 0.000 0.328 133 T C -1.324 173.377 174.700 0.002 0.000 1.068 133 T CA -0.600 61.492 62.100 -0.014 0.000 1.018 133 T CB 0.198 69.053 68.868 -0.022 0.000 1.009 133 T HN 0.431 nan 8.240 nan 0.000 0.471 134 K N 3.387 123.789 120.400 0.003 0.000 2.546 134 K HA 0.455 4.775 4.320 -0.000 0.000 0.264 134 K C -0.821 175.776 176.600 -0.005 0.000 0.937 134 K CA -0.989 55.303 56.287 0.008 0.000 0.833 134 K CB 1.869 34.388 32.500 0.032 0.000 1.378 134 K HN 0.526 nan 8.250 nan 0.000 0.432 135 R N 3.580 124.073 120.500 -0.011 0.000 2.442 135 R HA 0.219 4.559 4.340 -0.000 0.000 0.291 135 R C -2.194 174.090 176.300 -0.028 0.000 1.069 135 R CA -1.217 54.868 56.100 -0.025 0.000 1.022 135 R CB 0.443 30.720 30.300 -0.038 0.000 0.976 135 R HN 0.384 nan 8.270 nan 0.000 0.443 136 P HA -0.053 nan 4.420 nan 0.000 0.267 136 P C -1.172 176.098 177.300 -0.051 0.000 1.201 136 P CA 0.423 63.508 63.100 -0.025 0.000 0.775 136 P CB 0.548 32.232 31.700 -0.027 0.000 0.854 137 E N 1.216 121.406 120.200 -0.017 0.000 2.222 137 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 137 E C -0.950 175.611 176.600 -0.065 0.000 0.884 137 E CA -0.601 55.757 56.400 -0.071 0.000 0.764 137 E CB 1.196 30.940 29.700 0.074 0.000 1.169 137 E HN 0.294 nan 8.360 nan 0.000 0.413 138 L N 3.379 124.442 121.223 -0.268 0.000 2.386 138 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 138 L C -1.371 175.290 176.870 -0.349 0.000 0.993 138 L CA -0.814 53.927 54.840 -0.164 0.000 0.819 138 L CB 1.204 43.162 42.059 -0.167 0.000 1.294 138 L HN 0.562 nan 8.230 nan 0.000 0.414 139 Y N 1.555 121.848 120.300 -0.013 0.000 2.462 139 Y HA 0.580 5.130 4.550 -0.000 0.000 0.346 139 Y C -0.259 175.621 175.900 -0.032 0.000 0.976 139 Y CA -0.743 57.345 58.100 -0.020 0.000 1.044 139 Y CB 2.290 40.757 38.460 0.011 0.000 1.230 139 Y HN 0.426 nan 8.280 nan 0.000 0.455 140 R N 3.029 123.580 120.500 0.085 0.000 2.437 140 R HA 0.753 5.093 4.340 -0.000 0.000 0.310 140 R C -2.012 174.296 176.300 0.013 0.000 0.955 140 R CA -0.586 55.523 56.100 0.015 0.000 0.851 140 R CB 0.741 31.023 30.300 -0.030 0.000 1.161 140 R HN 0.704 nan 8.270 nan 0.000 0.446 141 I N 2.874 123.433 120.570 -0.017 0.000 2.545 141 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 141 I C 0.134 176.214 176.117 -0.061 0.000 1.040 141 I CA -0.477 60.805 61.300 -0.031 0.000 1.068 141 I CB 2.271 40.271 38.000 0.001 0.000 1.251 141 I HN 0.669 nan 8.210 nan 0.000 0.424 142 T N 0.611 115.101 114.554 -0.106 0.000 2.942 142 T HA 0.365 4.715 4.350 -0.000 0.000 0.289 142 T C 1.025 175.620 174.700 -0.175 0.000 1.044 142 T CA -0.542 61.468 62.100 -0.151 0.000 1.023 142 T CB 0.825 69.521 68.868 -0.287 0.000 1.123 142 T HN 0.623 nan 8.240 nan 0.000 0.512 143 Y N 0.779 121.088 120.300 0.016 0.000 2.348 143 Y HA -0.133 4.417 4.550 -0.000 0.000 0.285 143 Y C 1.436 177.340 175.900 0.008 0.000 1.173 143 Y CA 1.611 59.758 58.100 0.078 0.000 1.263 143 Y CB -1.061 37.488 38.460 0.147 0.000 0.974 143 Y HN 0.680 nan 8.280 nan 0.000 0.547 144 D N -1.197 118.860 120.400 -0.572 0.000 2.369 144 D HA 0.214 4.854 4.640 -0.000 0.000 0.211 144 D C 1.700 177.780 176.300 -0.367 0.000 1.077 144 D CA 0.458 54.047 54.000 -0.685 0.000 0.842 144 D CB 0.107 40.183 40.800 -1.206 0.000 0.947 144 D HN 0.528 nan 8.370 nan 0.000 0.509 145 G N -0.069 108.592 108.800 -0.232 0.000 2.148 145 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.203 145 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.203 145 G C 0.124 174.941 174.900 -0.138 0.000 0.993 145 G CA 0.040 45.062 45.100 -0.130 0.000 0.661 145 G HN 0.349 nan 8.290 nan 0.000 0.518 146 S N -0.083 115.498 115.700 -0.199 0.000 2.580 146 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 146 S C 0.207 174.747 174.600 -0.099 0.000 1.329 146 S CA 0.138 58.245 58.200 -0.156 0.000 1.036 146 S CB 1.845 64.925 63.200 -0.201 0.000 0.919 146 S HN 0.761 nan 8.310 nan 0.000 0.515 147 I N 1.224 121.759 120.570 -0.057 0.000 2.828 147 I HA 0.794 4.964 4.170 -0.000 0.000 0.302 147 I C -1.228 174.890 176.117 0.001 0.000 1.101 147 I CA -0.681 60.615 61.300 -0.007 0.000 1.031 147 I CB 1.744 39.758 38.000 0.024 0.000 1.231 147 I HN 0.720 nan 8.210 nan 0.000 0.427 148 A N 4.555 127.390 122.820 0.025 0.000 2.555 148 A HA 0.518 4.838 4.320 -0.000 0.000 0.297 148 A C -2.121 175.426 177.584 -0.062 0.000 1.060 148 A CA -0.697 51.327 52.037 -0.021 0.000 0.710 148 A CB 1.207 20.172 19.000 -0.059 0.000 1.282 148 A HN 0.678 nan 8.150 nan 0.000 0.399 149 D N 2.080 122.383 120.400 -0.161 0.000 2.280 149 D HA 0.491 5.131 4.640 -0.000 0.000 0.236 149 D C -0.512 175.594 176.300 -0.324 0.000 1.082 149 D CA -0.341 53.426 54.000 -0.388 0.000 0.834 149 D CB 1.204 41.611 40.800 -0.655 0.000 1.100 149 D HN 0.282 nan 8.370 nan 0.000 0.486 150 E N 2.659 122.660 120.200 -0.331 0.000 2.313 150 E HA 0.248 4.598 4.350 -0.000 0.000 0.272 150 E C -1.646 174.717 176.600 -0.394 0.000 1.038 150 E CA -2.119 54.076 56.400 -0.341 0.000 0.863 150 E CB 1.250 30.737 29.700 -0.354 0.000 1.060 150 E HN 0.274 nan 8.360 nan 0.000 0.402 151 P HA 0.070 nan 4.420 nan 0.000 0.226 151 P C 0.329 177.130 177.300 -0.831 0.000 1.161 151 P CA 1.047 63.787 63.100 -0.599 0.000 0.804 151 P CB 0.377 31.706 31.700 -0.618 0.000 0.829 152 H N -2.748 116.056 119.070 -0.443 0.000 2.735 152 H HA 0.331 4.887 4.556 -0.000 0.000 0.250 152 H C 0.261 175.307 175.328 -0.471 0.000 0.948 152 H CA 0.009 55.729 56.048 -0.546 0.000 1.137 152 H CB 0.375 29.650 29.762 -0.811 0.000 1.440 152 H HN 0.062 nan 8.280 nan 0.000 0.444 153 F N -1.476 118.317 119.950 -0.262 0.000 2.713 153 F HA 0.680 5.207 4.527 -0.000 0.000 0.311 153 F C -1.895 173.819 175.800 -0.144 0.000 1.141 153 F CA -1.581 56.291 58.000 -0.213 0.000 0.939 153 F CB 1.093 39.958 39.000 -0.226 0.000 1.325 153 F HN -0.271 nan 8.300 nan 0.000 0.453 154 V N 1.744 121.748 119.914 0.151 0.000 2.841 154 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 154 V C -1.129 175.044 176.094 0.133 0.000 1.090 154 V CA -0.851 61.499 62.300 0.083 0.000 0.930 154 V CB 1.964 33.785 31.823 -0.004 0.000 1.014 154 V HN 0.834 nan 8.190 nan 0.000 0.425 155 V N 5.104 125.085 119.914 0.111 0.000 2.638 155 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 155 V C -0.439 175.677 176.094 0.036 0.000 1.052 155 V CA -0.387 61.956 62.300 0.073 0.000 0.885 155 V CB 1.879 33.752 31.823 0.083 0.000 0.999 155 V HN 0.910 nan 8.190 nan 0.000 0.424 156 M N 2.590 122.200 119.600 0.016 0.000 2.531 156 M HA 0.824 5.304 4.480 -0.000 0.000 0.286 156 M C 0.064 176.367 176.300 0.004 0.000 1.232 156 M CA -0.448 54.853 55.300 0.002 0.000 0.877 156 M CB 2.495 35.075 32.600 -0.033 0.000 1.726 156 M HN 0.966 nan 8.290 nan 0.000 0.463 157 G N 0.763 109.574 108.800 0.018 0.000 2.879 157 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 157 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 157 G C 0.080 174.997 174.900 0.029 0.000 1.115 157 G CA -0.088 45.028 45.100 0.027 0.000 0.770 157 G HN 1.706 nan 8.290 nan 0.000 0.601 158 G N 0.651 109.472 108.800 0.034 0.000 2.566 158 G HA2 0.243 4.203 3.960 -0.000 0.000 0.280 158 G HA3 0.243 4.203 3.960 -0.000 0.000 0.280 158 G C 0.807 175.724 174.900 0.027 0.000 1.225 158 G CA 1.273 46.391 45.100 0.029 0.000 0.966 158 G HN 2.813 nan 8.290 nan 0.000 0.560 159 T N -1.690 112.877 114.554 0.022 0.000 2.782 159 T HA 0.538 4.888 4.350 -0.000 0.000 0.298 159 T C 1.570 176.282 174.700 0.019 0.000 0.944 159 T CA 0.844 62.956 62.100 0.020 0.000 1.001 159 T CB 0.889 69.766 68.868 0.015 0.000 0.932 159 T HN 1.553 nan 8.240 nan 0.000 0.524 160 T N 1.081 115.650 114.554 0.025 0.000 2.809 160 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 160 T C 1.535 176.250 174.700 0.025 0.000 1.039 160 T CA 0.523 62.639 62.100 0.027 0.000 1.141 160 T CB -0.441 68.448 68.868 0.036 0.000 0.869 160 T HN 0.628 nan 8.240 nan 0.000 0.437 161 E N 2.254 122.470 120.200 0.026 0.000 2.113 161 E HA -0.176 4.174 4.350 -0.000 0.000 0.210 161 E C -0.328 176.280 176.600 0.014 0.000 1.040 161 E CA 2.021 58.436 56.400 0.025 0.000 0.847 161 E CB -1.511 28.203 29.700 0.022 0.000 0.755 161 E HN 0.462 nan 8.360 nan 0.000 0.459 162 P HA -0.177 nan 4.420 nan 0.000 0.215 162 P C 1.465 178.755 177.300 -0.016 0.000 1.157 162 P CA 1.341 64.439 63.100 -0.003 0.000 0.874 162 P CB -0.078 31.620 31.700 -0.002 0.000 0.790 163 I N -1.202 119.358 120.570 -0.017 0.000 2.315 163 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 163 I C 2.323 178.399 176.117 -0.068 0.000 1.117 163 I CA 1.311 62.586 61.300 -0.041 0.000 1.404 163 I CB -0.931 37.052 38.000 -0.029 0.000 1.071 163 I HN -0.088 nan 8.210 nan 0.000 0.419 164 A N 1.622 124.430 122.820 -0.019 0.000 1.845 164 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 164 A C 2.143 179.717 177.584 -0.017 0.000 1.195 164 A CA 1.929 53.978 52.037 0.019 0.000 0.616 164 A CB -0.782 18.277 19.000 0.097 0.000 0.832 164 A HN 0.410 nan 8.150 nan 0.000 0.443 165 N N 0.540 119.241 118.700 0.002 0.000 2.069 165 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 165 N C 1.958 177.444 175.510 -0.040 0.000 1.031 165 N CA 1.684 54.734 53.050 0.000 0.000 0.852 165 N CB -0.654 37.836 38.487 0.005 0.000 1.018 165 N HN 0.481 nan 8.380 nan 0.000 0.423 166 A N 1.060 123.844 122.820 -0.060 0.000 1.948 166 A HA -0.131 4.188 4.320 -0.000 0.000 0.220 166 A C 2.251 179.760 177.584 -0.125 0.000 1.177 166 A CA 1.152 53.144 52.037 -0.075 0.000 0.636 166 A CB -0.585 18.374 19.000 -0.069 0.000 0.815 166 A HN 0.201 nan 8.150 nan 0.000 0.449 167 L N -0.468 120.620 121.223 -0.225 0.000 2.162 167 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 167 L C 2.255 178.902 176.870 -0.371 0.000 1.086 167 L CA 2.149 56.745 54.840 -0.406 0.000 0.778 167 L CB -0.529 41.064 42.059 -0.777 0.000 0.928 167 L HN 0.463 nan 8.230 nan 0.000 0.446 168 K N -0.369 119.895 120.400 -0.226 0.000 2.160 168 K HA -0.209 4.110 4.320 -0.000 0.000 0.206 168 K C 1.238 177.871 176.600 0.055 0.000 1.047 168 K CA 1.792 58.116 56.287 0.061 0.000 0.930 168 K CB 0.031 32.609 32.500 0.131 0.000 0.720 168 K HN 0.429 nan 8.250 nan 0.000 0.450 169 E N -0.814 119.384 120.200 -0.003 0.000 2.501 169 E HA 0.008 4.358 4.350 -0.000 0.000 0.200 169 E C 0.623 177.217 176.600 -0.010 0.000 1.016 169 E CA -0.132 56.270 56.400 0.005 0.000 0.921 169 E CB 0.834 30.532 29.700 -0.004 0.000 1.034 169 E HN 0.182 nan 8.360 nan 0.000 0.468 170 S N -0.457 115.230 115.700 -0.022 0.000 2.520 170 S HA 0.023 4.493 4.470 -0.000 0.000 0.219 170 S C 0.236 174.834 174.600 -0.004 0.000 1.028 170 S CA -0.529 57.653 58.200 -0.030 0.000 0.921 170 S CB 0.163 63.328 63.200 -0.059 0.000 0.844 170 S HN 0.289 nan 8.310 nan 0.000 0.495 171 Y N 3.232 123.482 120.300 -0.083 0.000 2.526 171 Y HA 0.505 5.055 4.550 -0.000 0.000 0.330 171 Y C -0.085 175.800 175.900 -0.024 0.000 1.156 171 Y CA -0.334 57.742 58.100 -0.040 0.000 1.419 171 Y CB 0.518 39.004 38.460 0.044 0.000 1.250 171 Y HN 0.261 nan 8.280 nan 0.000 0.540 172 A N 6.247 128.533 122.820 -0.889 0.000 2.319 172 A HA 0.379 4.699 4.320 -0.000 0.000 0.310 172 A C -0.552 176.434 177.584 -0.997 0.000 1.152 172 A CA -0.863 50.748 52.037 -0.711 0.000 0.783 172 A CB 0.457 19.258 19.000 -0.331 0.000 1.184 172 A HN 0.848 nan 8.150 nan 0.000 0.474 173 E N 1.254 121.110 120.200 -0.573 0.000 2.413 173 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 173 E C -0.077 176.456 176.600 -0.112 0.000 1.015 173 E CA 0.458 56.759 56.400 -0.165 0.000 0.916 173 E CB 0.089 29.838 29.700 0.082 0.000 0.947 173 E HN 0.713 nan 8.360 nan 0.000 0.440 174 N N 0.625 119.318 118.700 -0.011 0.000 2.747 174 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 174 N C -1.137 174.367 175.510 -0.009 0.000 1.107 174 N CA 0.564 53.612 53.050 -0.004 0.000 0.707 174 N CB -0.979 37.501 38.487 -0.012 0.000 1.054 174 N HN 0.492 nan 8.380 nan 0.000 0.555 175 A N 0.047 122.854 122.820 -0.021 0.000 2.425 175 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 175 A C 1.051 178.707 177.584 0.120 0.000 1.077 175 A CA 0.334 52.371 52.037 -0.000 0.000 0.781 175 A CB 0.318 19.290 19.000 -0.046 0.000 1.020 175 A HN 0.593 nan 8.150 nan 0.000 0.494 176 S N 1.114 116.864 115.700 0.085 0.000 2.617 176 S HA 0.217 4.687 4.470 -0.000 0.000 0.259 176 S C 1.126 175.808 174.600 0.137 0.000 1.301 176 S CA 0.161 58.440 58.200 0.132 0.000 0.984 176 S CB 0.329 63.565 63.200 0.061 0.000 0.954 176 S HN 1.220 nan 8.310 nan 0.000 0.572 177 L N 1.459 122.762 121.223 0.134 0.000 1.994 177 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 177 L C 2.557 179.342 176.870 -0.141 0.000 1.071 177 L CA 2.567 57.331 54.840 -0.127 0.000 0.745 177 L CB -1.819 40.226 42.059 -0.024 0.000 0.892 177 L HN 0.968 nan 8.230 nan 0.000 0.431 178 T N -0.537 113.985 114.554 -0.053 0.000 2.746 178 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 178 T C 1.575 176.243 174.700 -0.053 0.000 1.039 178 T CA 1.542 63.611 62.100 -0.050 0.000 1.142 178 T CB -0.443 68.410 68.868 -0.024 0.000 0.866 178 T HN 0.438 nan 8.240 nan 0.000 0.444 179 D N 1.365 121.741 120.400 -0.039 0.000 2.097 179 D HA -0.030 4.610 4.640 -0.000 0.000 0.195 179 D C 2.478 178.745 176.300 -0.054 0.000 0.989 179 D CA 1.316 55.292 54.000 -0.040 0.000 0.827 179 D CB -0.275 40.507 40.800 -0.030 0.000 0.966 179 D HN 0.418 nan 8.370 nan 0.000 0.456 180 A N 1.124 123.903 122.820 -0.067 0.000 1.902 180 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 180 A C 2.162 179.687 177.584 -0.099 0.000 1.181 180 A CA 0.893 52.885 52.037 -0.074 0.000 0.623 180 A CB -0.658 18.271 19.000 -0.118 0.000 0.818 180 A HN 0.205 nan 8.150 nan 0.000 0.443 181 L N 0.097 121.240 121.223 -0.133 0.000 1.970 181 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 181 L C 2.451 179.280 176.870 -0.068 0.000 1.071 181 L CA 2.198 56.974 54.840 -0.108 0.000 0.751 181 L CB -0.805 41.192 42.059 -0.104 0.000 0.889 181 L HN 0.380 nan 8.230 nan 0.000 0.432 182 R N -0.455 120.010 120.500 -0.058 0.000 2.083 182 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 182 R C 2.336 178.608 176.300 -0.046 0.000 1.137 182 R CA 2.014 58.087 56.100 -0.045 0.000 0.951 182 R CB -0.656 29.621 30.300 -0.039 0.000 0.851 182 R HN 0.420 nan 8.270 nan 0.000 0.434 183 I N 0.713 121.254 120.570 -0.048 0.000 2.194 183 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 183 I C 2.603 178.685 176.117 -0.058 0.000 1.093 183 I CA 1.557 62.828 61.300 -0.049 0.000 1.355 183 I CB -0.445 37.533 38.000 -0.038 0.000 1.046 183 I HN 0.266 nan 8.210 nan 0.000 0.413 184 A N -0.032 122.754 122.820 -0.056 0.000 1.930 184 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 184 A C 2.432 179.985 177.584 -0.052 0.000 1.175 184 A CA 1.298 53.298 52.037 -0.061 0.000 0.627 184 A CB -0.828 18.139 19.000 -0.054 0.000 0.815 184 A HN 0.236 nan 8.150 nan 0.000 0.443 185 V N -0.147 119.741 119.914 -0.043 0.000 2.343 185 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 185 V C 3.036 179.110 176.094 -0.034 0.000 1.051 185 V CA 1.910 64.190 62.300 -0.033 0.000 1.036 185 V CB -0.933 30.873 31.823 -0.028 0.000 0.654 185 V HN 0.614 nan 8.190 nan 0.000 0.451 186 A N -0.238 122.558 122.820 -0.039 0.000 1.902 186 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 186 A C 2.410 179.968 177.584 -0.043 0.000 1.181 186 A CA 2.023 54.037 52.037 -0.038 0.000 0.623 186 A CB -0.756 18.220 19.000 -0.040 0.000 0.818 186 A HN 0.583 nan 8.150 nan 0.000 0.443 187 A N -0.844 121.941 122.820 -0.059 0.000 1.933 187 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 187 A C 2.020 179.574 177.584 -0.050 0.000 1.175 187 A CA 1.656 53.651 52.037 -0.070 0.000 0.628 187 A CB -0.499 18.432 19.000 -0.115 0.000 0.814 187 A HN 0.411 nan 8.150 nan 0.000 0.444 188 L N -0.332 120.867 121.223 -0.040 0.000 2.083 188 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 188 L C 2.512 179.372 176.870 -0.017 0.000 1.083 188 L CA 1.691 56.517 54.840 -0.024 0.000 0.752 188 L CB -0.779 41.271 42.059 -0.016 0.000 0.899 188 L HN 0.352 nan 8.230 nan 0.000 0.433 189 R N -1.188 119.300 120.500 -0.020 0.000 2.096 189 R HA -0.077 4.262 4.340 -0.000 0.000 0.235 189 R C 2.090 178.380 176.300 -0.016 0.000 1.127 189 R CA 1.146 57.236 56.100 -0.016 0.000 0.968 189 R CB -0.443 29.846 30.300 -0.018 0.000 0.861 189 R HN 0.375 nan 8.270 nan 0.000 0.440 190 A N 0.650 123.457 122.820 -0.023 0.000 2.225 190 A HA 0.038 4.358 4.320 -0.000 0.000 0.215 190 A C 1.120 178.695 177.584 -0.015 0.000 1.164 190 A CA 1.138 53.161 52.037 -0.022 0.000 0.710 190 A CB -0.386 18.595 19.000 -0.031 0.000 0.780 190 A HN 0.387 nan 8.150 nan 0.000 0.473 206 A N 1.709 124.535 122.820 0.011 0.000 3.383 206 A HA -0.183 4.137 4.320 -0.000 0.000 0.264 206 A C 1.222 178.813 177.584 0.011 0.000 1.154 206 A CA 2.143 54.186 52.037 0.011 0.000 1.179 206 A CB -2.095 16.909 19.000 0.007 0.000 1.133 206 A HN 2.226 nan 8.150 nan 0.000 0.933 207 S N -1.727 113.980 115.700 0.012 0.000 2.603 207 S HA 0.689 5.159 4.470 -0.000 0.000 0.232 207 S C 0.171 174.783 174.600 0.019 0.000 1.016 207 S CA 0.342 58.550 58.200 0.013 0.000 0.976 207 S CB 0.016 63.221 63.200 0.008 0.000 0.921 207 S HN 0.918 nan 8.310 nan 0.000 0.516 208 L N 0.982 122.218 121.223 0.021 0.000 2.424 208 L HA 0.620 4.960 4.340 -0.000 0.000 0.258 208 L C -0.892 176.000 176.870 0.037 0.000 0.995 208 L CA -0.626 54.231 54.840 0.028 0.000 0.821 208 L CB 2.399 44.470 42.059 0.019 0.000 1.383 208 L HN 0.139 nan 8.230 nan 0.000 0.410 209 E N 1.503 121.733 120.200 0.051 0.000 2.165 209 E HA 0.637 4.987 4.350 -0.000 0.000 0.266 209 E C -1.861 174.780 176.600 0.068 0.000 0.889 209 E CA -0.549 55.890 56.400 0.065 0.000 0.756 209 E CB 2.145 31.897 29.700 0.087 0.000 1.131 209 E HN 0.347 nan 8.360 nan 0.000 0.411 210 V N 2.691 122.638 119.914 0.055 0.000 2.656 210 V HA 0.907 5.027 4.120 -0.000 0.000 0.307 210 V C -0.535 175.574 176.094 0.025 0.000 1.051 210 V CA -0.429 61.899 62.300 0.047 0.000 0.893 210 V CB 1.483 33.314 31.823 0.013 0.000 0.999 210 V HN 0.843 nan 8.190 nan 0.000 0.426 211 A N 3.486 126.326 122.820 0.034 0.000 2.608 211 A HA 0.949 5.268 4.320 -0.000 0.000 0.292 211 A C -1.171 176.415 177.584 0.003 0.000 1.066 211 A CA -0.290 51.688 52.037 -0.098 0.000 0.676 211 A CB 2.071 20.902 19.000 -0.283 0.000 1.277 211 A HN 1.748 nan 8.150 nan 0.000 0.413 212 V N -1.418 118.429 119.914 -0.111 0.000 3.078 212 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 212 V C -0.856 175.274 176.094 0.060 0.000 1.138 212 V CA -0.919 61.424 62.300 0.071 0.000 1.007 212 V CB 1.779 33.672 31.823 0.117 0.000 1.045 212 V HN 0.838 nan 8.190 nan 0.000 0.432 213 L N 2.543 123.895 121.223 0.215 0.000 2.264 213 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 213 L C -0.636 176.326 176.870 0.152 0.000 1.039 213 L CA -0.090 54.880 54.840 0.217 0.000 0.829 213 L CB 1.009 43.239 42.059 0.285 0.000 1.211 213 L HN 0.800 nan 8.230 nan 0.000 0.427 214 D N 2.673 123.144 120.400 0.118 0.000 2.359 214 D HA 0.299 4.939 4.640 -0.000 0.000 0.230 214 D C 0.817 177.168 176.300 0.085 0.000 1.118 214 D CA -0.224 53.834 54.000 0.096 0.000 0.844 214 D CB 2.035 42.889 40.800 0.091 0.000 1.059 214 D HN 0.533 nan 8.370 nan 0.000 0.493 215 A N 4.460 127.310 122.820 0.050 0.000 1.972 215 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 215 A C 1.899 179.571 177.584 0.146 0.000 1.169 215 A CA 0.953 53.029 52.037 0.065 0.000 0.635 215 A CB -0.411 18.590 19.000 0.001 0.000 0.810 215 A HN 0.742 nan 8.150 nan 0.000 0.446 216 N N -0.424 118.362 118.700 0.143 0.000 2.512 216 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 216 N C -0.051 175.615 175.510 0.260 0.000 1.073 216 N CA 0.022 53.223 53.050 0.252 0.000 0.911 216 N CB 0.010 38.601 38.487 0.173 0.000 0.964 216 N HN 0.299 nan 8.380 nan 0.000 0.447 217 R N 1.037 121.621 120.500 0.139 0.000 2.590 217 R HA 0.059 4.399 4.340 -0.000 0.000 0.274 217 R C -1.569 174.716 176.300 -0.025 0.000 1.061 217 R CA -1.247 54.872 56.100 0.033 0.000 1.081 217 R CB 0.056 30.384 30.300 0.048 0.000 0.984 217 R HN 0.118 nan 8.270 nan 0.000 0.448 218 P HA -0.090 nan 4.420 nan 0.000 0.215 218 P C 0.965 178.242 177.300 -0.038 0.000 1.157 218 P CA 1.430 64.320 63.100 -0.350 0.000 0.863 218 P CB 0.316 31.803 31.700 -0.355 0.000 0.787 219 R N -1.889 118.609 120.500 -0.004 0.000 2.610 219 R HA 0.214 4.554 4.340 -0.000 0.000 0.171 219 R C 0.242 176.574 176.300 0.053 0.000 0.892 219 R CA -0.050 56.080 56.100 0.050 0.000 1.086 219 R CB 0.579 30.892 30.300 0.022 0.000 1.320 219 R HN -0.091 nan 8.270 nan 0.000 0.582 220 R N 1.090 121.612 120.500 0.036 0.000 2.235 220 R HA 0.316 4.656 4.340 -0.000 0.000 0.338 220 R C 0.467 176.828 176.300 0.103 0.000 1.087 220 R CA 0.183 56.320 56.100 0.061 0.000 0.948 220 R CB 1.608 31.938 30.300 0.049 0.000 1.099 220 R HN 0.316 nan 8.270 nan 0.000 0.483 221 A N 4.511 127.409 122.820 0.130 0.000 1.933 221 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 221 A C 0.673 178.364 177.584 0.178 0.000 1.175 221 A CA 0.630 52.754 52.037 0.144 0.000 0.628 221 A CB -0.187 18.900 19.000 0.145 0.000 0.814 221 A HN 0.651 nan 8.150 nan 0.000 0.444 222 F N 1.462 121.470 119.950 0.095 0.000 2.578 222 F HA 0.352 4.879 4.527 -0.000 0.000 0.376 222 F C 0.797 176.650 175.800 0.087 0.000 1.085 222 F CA 0.389 58.454 58.000 0.108 0.000 1.260 222 F CB 0.451 39.505 39.000 0.090 0.000 1.095 222 F HN 0.424 nan 8.300 nan 0.000 0.573 223 R N 5.244 125.430 120.500 -0.525 0.000 2.561 223 R HA 0.485 4.825 4.340 -0.000 0.000 0.266 223 R C -1.730 174.332 176.300 -0.397 0.000 1.091 223 R CA -1.105 54.838 56.100 -0.262 0.000 0.927 223 R CB 1.145 31.403 30.300 -0.070 0.000 1.240 223 R HN 0.625 nan 8.270 nan 0.000 0.449 224 R N 2.489 122.887 120.500 -0.171 0.000 2.404 224 R HA 0.436 4.776 4.340 -0.000 0.000 0.291 224 R C -0.264 176.010 176.300 -0.044 0.000 1.025 224 R CA -0.516 55.528 56.100 -0.094 0.000 0.991 224 R CB 1.191 31.514 30.300 0.039 0.000 1.053 224 R HN 0.499 nan 8.270 nan 0.000 0.479 225 I N 2.071 122.620 120.570 -0.035 0.000 2.337 225 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 225 I C 0.163 176.280 176.117 -0.000 0.000 1.041 225 I CA -0.119 61.171 61.300 -0.017 0.000 1.199 225 I CB 1.632 39.616 38.000 -0.026 0.000 1.370 225 I HN 0.527 nan 8.210 nan 0.000 0.470 226 T N 3.570 118.129 114.554 0.008 0.000 2.901 226 T HA 0.756 5.105 4.350 -0.000 0.000 0.293 226 T C 0.322 175.029 174.700 0.012 0.000 1.084 226 T CA 0.610 62.719 62.100 0.015 0.000 1.008 226 T CB 1.648 70.531 68.868 0.025 0.000 1.170 226 T HN 0.946 nan 8.240 nan 0.000 0.509 227 G N 2.117 110.925 108.800 0.012 0.000 2.566 227 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 227 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 227 G C 1.299 176.202 174.900 0.006 0.000 1.225 227 G CA 1.298 46.404 45.100 0.010 0.000 0.966 227 G HN 1.870 nan 8.290 nan 0.000 0.560 228 S N 0.064 115.767 115.700 0.006 0.000 2.374 228 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 228 S C 2.738 177.340 174.600 0.003 0.000 1.037 228 S CA 2.959 61.162 58.200 0.004 0.000 1.024 228 S CB -0.941 62.261 63.200 0.005 0.000 0.861 228 S HN 2.187 nan 8.310 nan 0.000 0.456 229 A N 2.062 124.884 122.820 0.004 0.000 1.883 229 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 229 A C 2.272 179.855 177.584 -0.002 0.000 1.186 229 A CA 1.797 53.836 52.037 0.002 0.000 0.624 229 A CB -0.948 18.055 19.000 0.004 0.000 0.822 229 A HN 0.540 nan 8.150 nan 0.000 0.444 230 L N -0.513 120.708 121.223 -0.002 0.000 2.027 230 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 230 L C 2.469 179.335 176.870 -0.007 0.000 1.074 230 L CA 2.815 57.651 54.840 -0.006 0.000 0.745 230 L CB -1.024 41.034 42.059 -0.002 0.000 0.898 230 L HN 0.484 nan 8.230 nan 0.000 0.433 231 Q N 0.152 119.950 119.800 -0.003 0.000 2.118 231 Q HA -0.267 4.073 4.340 -0.000 0.000 0.211 231 Q C 2.120 178.116 176.000 -0.006 0.000 0.998 231 Q CA 2.670 58.471 55.803 -0.004 0.000 0.872 231 Q CB -0.758 27.979 28.738 -0.001 0.000 0.925 231 Q HN 0.637 nan 8.270 nan 0.000 0.414 232 A N -0.053 122.764 122.820 -0.005 0.000 1.859 232 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 232 A C 1.866 179.445 177.584 -0.009 0.000 1.209 232 A CA 1.973 54.007 52.037 -0.005 0.000 0.639 232 A CB -1.067 17.931 19.000 -0.003 0.000 0.835 232 A HN 0.447 nan 8.150 nan 0.000 0.450 233 L N -0.891 120.323 121.223 -0.014 0.000 2.642 233 L HA -0.002 4.338 4.340 -0.000 0.000 0.236 233 L C 0.260 177.116 176.870 -0.023 0.000 1.169 233 L CA 0.670 55.497 54.840 -0.021 0.000 0.851 233 L CB -1.090 40.950 42.059 -0.031 0.000 0.968 233 L HN 0.238 nan 8.230 nan 0.000 0.453 234 L N 0.000 121.212 121.223 -0.018 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 234 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502