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 3ocx_1_A DATA FIRST_RESID 10 DATA SEQUENCE EHANMQLQQQ AVLGLNWMQD SGEYKALAYQ AYNAAKVAFD HAKVAKGKKK DATA SEQUENCE AVVADLNETM LDNSPYAGWQ VQNNKPFDGK DWTRWVDARQ SRAVPGAVEF DATA SEQUENCE NNYVNSHNGK VFYVTNRKDS TEKSGTIDDM KRLGFNGVEE SAFYLKKDKS DATA SEQUENCE AKAARFAEIE KQGYEIVLYV GDNLDDFGNT VYGKLNADRR AFVDQNQGKF DATA SEQUENCE GKTFIMLPNA NYGGWEGGLA EGYFKKDTQG QIKARLDAVQ AWDGKL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.583 176.600 -0.028 0.000 1.382 10 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 10 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 11 H N 0.076 119.133 119.070 -0.022 0.000 2.326 11 H HA 0.514 5.070 4.556 0.000 0.000 0.301 11 H C 2.734 178.051 175.328 -0.019 0.000 1.081 11 H CA 3.393 59.429 56.048 -0.020 0.000 1.334 11 H CB -0.594 29.158 29.762 -0.016 0.000 1.385 11 H HN 0.957 nan 8.280 nan 0.000 0.504 12 A N 0.825 123.634 122.820 -0.018 0.000 1.902 12 A HA -0.180 4.140 4.320 0.000 0.000 0.217 12 A C 2.260 179.834 177.584 -0.017 0.000 1.181 12 A CA 1.668 53.695 52.037 -0.016 0.000 0.623 12 A CB -0.769 18.220 19.000 -0.018 0.000 0.818 12 A HN 0.782 nan 8.150 nan 0.000 0.443 13 N N -0.965 117.721 118.700 -0.023 0.000 2.120 13 N HA -0.179 4.561 4.740 0.000 0.000 0.188 13 N C 1.865 177.355 175.510 -0.035 0.000 1.024 13 N CA 1.650 54.683 53.050 -0.028 0.000 0.852 13 N CB -0.248 38.216 38.487 -0.039 0.000 1.003 13 N HN 0.657 nan 8.380 nan 0.000 0.424 14 M N 1.251 120.829 119.600 -0.038 0.000 2.086 14 M HA -0.224 4.256 4.480 0.000 0.000 0.261 14 M C 2.541 178.827 176.300 -0.023 0.000 1.067 14 M CA 2.008 57.284 55.300 -0.040 0.000 1.116 14 M CB -0.370 32.207 32.600 -0.038 0.000 1.348 14 M HN 0.198 nan 8.290 nan 0.000 0.407 15 Q N 0.587 120.378 119.800 -0.014 0.000 2.061 15 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 15 Q C 1.991 177.996 176.000 0.008 0.000 0.984 15 Q CA 2.170 57.971 55.803 -0.003 0.000 0.846 15 Q CB -1.631 27.106 28.738 -0.001 0.000 0.902 15 Q HN 0.717 nan 8.270 nan 0.000 0.421 16 L N 0.088 121.316 121.223 0.008 0.000 2.012 16 L HA -0.223 4.118 4.340 0.000 0.000 0.210 16 L C 2.455 179.346 176.870 0.034 0.000 1.073 16 L CA 2.288 57.145 54.840 0.027 0.000 0.748 16 L CB -0.149 41.925 42.059 0.024 0.000 0.891 16 L HN 0.436 nan 8.230 nan 0.000 0.431 17 Q N -1.022 118.785 119.800 0.011 0.000 2.269 17 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 17 Q C 2.167 178.171 176.000 0.007 0.000 0.946 17 Q CA 0.686 56.492 55.803 0.005 0.000 0.877 17 Q CB -0.254 28.461 28.738 -0.039 0.000 0.963 17 Q HN 0.586 nan 8.270 nan 0.000 0.472 18 Q N 0.732 120.533 119.800 0.002 0.000 2.226 18 Q HA -0.113 4.228 4.340 0.000 0.000 0.204 18 Q C 1.674 177.690 176.000 0.026 0.000 0.975 18 Q CA 0.970 56.777 55.803 0.007 0.000 0.866 18 Q CB 0.024 28.762 28.738 0.001 0.000 0.915 18 Q HN 0.558 nan 8.270 nan 0.000 0.440 19 Q N -0.697 119.127 119.800 0.039 0.000 2.437 19 Q HA 0.008 4.348 4.340 0.000 0.000 0.210 19 Q C 1.435 177.480 176.000 0.075 0.000 0.972 19 Q CA 0.867 56.703 55.803 0.055 0.000 0.903 19 Q CB 0.132 28.910 28.738 0.067 0.000 0.967 19 Q HN 0.282 nan 8.270 nan 0.000 0.486 20 A N -0.330 122.536 122.820 0.077 0.000 2.220 20 A HA 0.063 4.383 4.320 0.000 0.000 0.211 20 A C 2.028 179.663 177.584 0.085 0.000 1.176 20 A CA 0.028 52.126 52.037 0.102 0.000 0.834 20 A CB 0.161 19.226 19.000 0.107 0.000 0.868 20 A HN 0.148 nan 8.150 nan 0.000 0.488 21 V N -0.161 119.788 119.914 0.059 0.000 2.255 21 V HA -0.245 3.875 4.120 0.000 0.000 0.247 21 V C 2.446 178.579 176.094 0.065 0.000 1.051 21 V CA 2.103 64.432 62.300 0.050 0.000 1.018 21 V CB -0.649 31.193 31.823 0.031 0.000 0.641 21 V HN 0.576 nan 8.190 nan 0.000 0.445 22 L N 1.138 122.398 121.223 0.062 0.000 2.046 22 L HA -0.038 4.302 4.340 0.000 0.000 0.208 22 L C 2.369 179.306 176.870 0.111 0.000 1.077 22 L CA 2.387 57.267 54.840 0.068 0.000 0.747 22 L CB -1.356 40.724 42.059 0.036 0.000 0.896 22 L HN 0.310 nan 8.230 nan 0.000 0.432 23 G N -1.014 107.854 108.800 0.113 0.000 2.422 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 23 G C 1.558 176.599 174.900 0.236 0.000 1.140 23 G CA 0.836 46.047 45.100 0.185 0.000 0.775 23 G HN 0.381 nan 8.290 nan 0.000 0.545 24 L N 1.089 122.402 121.223 0.151 0.000 2.056 24 L HA 0.084 4.424 4.340 0.000 0.000 0.207 24 L C 2.289 179.204 176.870 0.075 0.000 1.078 24 L CA 1.850 56.751 54.840 0.101 0.000 0.749 24 L CB -0.972 41.130 42.059 0.072 0.000 0.901 24 L HN 0.278 nan 8.230 nan 0.000 0.433 25 N N -1.635 117.123 118.700 0.096 0.000 2.094 25 N HA -0.292 4.449 4.740 0.000 0.000 0.191 25 N C 1.574 177.160 175.510 0.126 0.000 1.023 25 N CA 1.600 54.704 53.050 0.089 0.000 0.857 25 N CB -0.449 38.096 38.487 0.097 0.000 1.013 25 N HN 0.515 nan 8.380 nan 0.000 0.426 26 W N 1.786 123.081 121.300 -0.008 0.000 2.354 26 W HA -0.058 4.601 4.660 -0.000 0.000 0.315 26 W C 2.065 178.564 176.519 -0.033 0.000 1.206 26 W CA 1.181 58.528 57.345 0.004 0.000 1.290 26 W CB -0.214 29.257 29.460 0.018 0.000 1.152 26 W HN -0.038 nan 8.180 nan 0.000 0.489 27 M N 0.297 119.795 119.600 -0.170 0.000 2.117 27 M HA -0.234 4.246 4.480 0.000 0.000 0.262 27 M C 1.962 177.875 176.300 -0.646 0.000 1.065 27 M CA 1.868 56.770 55.300 -0.663 0.000 1.114 27 M CB -1.612 30.762 32.600 -0.376 0.000 1.361 27 M HN 0.239 nan 8.290 nan 0.000 0.408 28 Q N -0.796 118.833 119.800 -0.284 0.000 2.163 28 Q HA -0.103 4.237 4.340 0.000 0.000 0.198 28 Q C 1.240 177.168 176.000 -0.121 0.000 0.954 28 Q CA 0.913 56.607 55.803 -0.182 0.000 0.851 28 Q CB 0.227 28.920 28.738 -0.074 0.000 0.928 28 Q HN 0.482 nan 8.270 nan 0.000 0.459 29 D N 0.125 120.473 120.400 -0.086 0.000 2.422 29 D HA 0.014 4.654 4.640 0.000 0.000 0.218 29 D C 0.396 176.683 176.300 -0.022 0.000 1.047 29 D CA 0.253 54.236 54.000 -0.028 0.000 0.885 29 D CB 0.484 41.291 40.800 0.011 0.000 1.035 29 D HN 0.084 nan 8.370 nan 0.000 0.502 30 S N -0.391 115.275 115.700 -0.057 0.000 2.564 30 S HA 0.310 4.780 4.470 0.000 0.000 0.278 30 S C 1.441 176.028 174.600 -0.021 0.000 1.333 30 S CA 0.020 58.208 58.200 -0.020 0.000 1.048 30 S CB 1.743 64.927 63.200 -0.025 0.000 0.900 30 S HN 0.094 nan 8.310 nan 0.000 0.505 31 G N 1.744 110.559 108.800 0.026 0.000 2.443 31 G HA2 -0.079 3.881 3.960 0.000 0.000 0.219 31 G HA3 -0.079 3.881 3.960 0.000 0.000 0.219 31 G C 1.085 175.997 174.900 0.020 0.000 1.131 31 G CA 0.419 45.538 45.100 0.032 0.000 0.775 31 G HN 0.758 nan 8.290 nan 0.000 0.547 32 E N -0.343 119.888 120.200 0.050 0.000 2.085 32 E HA -0.171 4.179 4.350 0.000 0.000 0.194 32 E C 1.910 178.486 176.600 -0.039 0.000 0.994 32 E CA 1.048 57.504 56.400 0.094 0.000 0.801 32 E CB -0.431 29.453 29.700 0.306 0.000 0.743 32 E HN 0.600 nan 8.360 nan 0.000 0.453 33 Y N 1.600 121.654 120.300 -0.410 0.000 2.145 33 Y HA -0.243 4.308 4.550 0.001 0.000 0.286 33 Y C 1.717 177.416 175.900 -0.334 0.000 1.145 33 Y CA 1.746 59.477 58.100 -0.616 0.000 1.148 33 Y CB 0.069 37.973 38.460 -0.926 0.000 0.981 33 Y HN -0.120 nan 8.280 nan 0.000 0.507 34 K N 0.103 120.359 120.400 -0.239 0.000 2.063 34 K HA -0.198 4.122 4.320 0.000 0.000 0.208 34 K C 2.351 178.703 176.600 -0.413 0.000 1.048 34 K CA 1.209 57.274 56.287 -0.370 0.000 0.928 34 K CB -0.478 31.901 32.500 -0.203 0.000 0.713 34 K HN 0.451 nan 8.250 nan 0.000 0.442 35 A N 1.521 124.252 122.820 -0.149 0.000 1.902 35 A HA -0.138 4.182 4.320 0.000 0.000 0.217 35 A C 2.162 179.714 177.584 -0.053 0.000 1.181 35 A CA 1.255 53.297 52.037 0.009 0.000 0.623 35 A CB -0.606 18.427 19.000 0.054 0.000 0.818 35 A HN 0.161 nan 8.150 nan 0.000 0.443 36 L N -0.861 120.263 121.223 -0.165 0.000 2.083 36 L HA -0.184 4.156 4.340 0.000 0.000 0.209 36 L C 3.074 179.803 176.870 -0.234 0.000 1.083 36 L CA 1.027 55.766 54.840 -0.168 0.000 0.752 36 L CB -0.463 41.496 42.059 -0.167 0.000 0.899 36 L HN 0.438 nan 8.230 nan 0.000 0.433 37 A N -0.812 121.762 122.820 -0.411 0.000 1.873 37 A HA -0.219 4.101 4.320 0.000 0.000 0.215 37 A C 2.065 179.629 177.584 -0.033 0.000 1.186 37 A CA 1.366 53.220 52.037 -0.304 0.000 0.616 37 A CB -0.782 17.955 19.000 -0.439 0.000 0.823 37 A HN 0.323 nan 8.150 nan 0.000 0.442 38 Y N -0.010 120.282 120.300 -0.013 0.000 2.181 38 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 38 Y C 2.657 178.560 175.900 0.004 0.000 1.146 38 Y CA 1.232 59.352 58.100 0.034 0.000 1.164 38 Y CB -0.988 37.475 38.460 0.005 0.000 0.982 38 Y HN 0.568 nan 8.280 nan 0.000 0.515 39 Q N -0.026 119.847 119.800 0.122 0.000 2.096 39 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 39 Q C 2.357 178.346 176.000 -0.018 0.000 0.982 39 Q CA 1.853 57.681 55.803 0.042 0.000 0.850 39 Q CB -0.258 28.488 28.738 0.014 0.000 0.901 39 Q HN 0.424 nan 8.270 nan 0.000 0.422 40 A N -0.301 122.462 122.820 -0.095 0.000 1.877 40 A HA -0.175 4.145 4.320 0.000 0.000 0.216 40 A C 1.689 179.083 177.584 -0.317 0.000 1.186 40 A CA 1.379 53.277 52.037 -0.232 0.000 0.620 40 A CB -0.917 17.854 19.000 -0.382 0.000 0.822 40 A HN 0.574 nan 8.150 nan 0.000 0.443 41 Y N 0.599 120.841 120.300 -0.096 0.000 2.373 41 Y HA -0.088 4.461 4.550 -0.001 0.000 0.293 41 Y C 2.369 178.193 175.900 -0.127 0.000 1.129 41 Y CA 1.065 59.047 58.100 -0.196 0.000 1.226 41 Y CB -0.303 38.118 38.460 -0.066 0.000 1.000 41 Y HN 0.310 nan 8.280 nan 0.000 0.549 42 N N 0.061 118.808 118.700 0.078 0.000 2.120 42 N HA -0.151 4.589 4.740 0.000 0.000 0.188 42 N C 2.058 177.569 175.510 0.001 0.000 1.024 42 N CA 1.416 54.486 53.050 0.033 0.000 0.852 42 N CB -0.660 37.841 38.487 0.025 0.000 1.003 42 N HN 0.351 nan 8.380 nan 0.000 0.424 43 A N 0.914 123.721 122.820 -0.021 0.000 1.933 43 A HA 0.054 4.374 4.320 0.000 0.000 0.218 43 A C 2.352 179.927 177.584 -0.015 0.000 1.175 43 A CA 1.848 53.876 52.037 -0.016 0.000 0.628 43 A CB -0.821 18.166 19.000 -0.023 0.000 0.814 43 A HN 0.311 nan 8.150 nan 0.000 0.444 44 A N -0.124 122.631 122.820 -0.109 0.000 1.908 44 A HA -0.197 4.123 4.320 0.000 0.000 0.218 44 A C 2.144 179.830 177.584 0.170 0.000 1.181 44 A CA 2.048 53.999 52.037 -0.143 0.000 0.627 44 A CB -0.476 18.072 19.000 -0.754 0.000 0.818 44 A HN 0.556 nan 8.150 nan 0.000 0.445 45 K N -0.305 120.212 120.400 0.196 0.000 2.057 45 K HA -0.098 4.222 4.320 0.000 0.000 0.207 45 K C 1.834 178.546 176.600 0.186 0.000 1.049 45 K CA 1.596 58.070 56.287 0.311 0.000 0.931 45 K CB -0.276 32.262 32.500 0.063 0.000 0.714 45 K HN 0.238 nan 8.250 nan 0.000 0.440 46 V N 1.312 121.264 119.914 0.063 0.000 2.295 46 V HA -0.265 3.855 4.120 0.000 0.000 0.246 46 V C 2.451 178.550 176.094 0.009 0.000 1.049 46 V CA 2.047 64.326 62.300 -0.035 0.000 1.024 46 V CB -0.713 31.107 31.823 -0.004 0.000 0.648 46 V HN 0.505 nan 8.190 nan 0.000 0.447 47 A N -0.560 122.340 122.820 0.133 0.000 1.902 47 A HA -0.237 4.083 4.320 0.000 0.000 0.217 47 A C 2.118 179.827 177.584 0.208 0.000 1.181 47 A CA 2.015 54.156 52.037 0.174 0.000 0.623 47 A CB -0.723 18.364 19.000 0.147 0.000 0.818 47 A HN 0.535 nan 8.150 nan 0.000 0.443 48 F N 1.295 121.346 119.950 0.169 0.000 2.102 48 F HA -0.196 4.332 4.527 0.003 0.000 0.298 48 F C 1.738 177.616 175.800 0.130 0.000 1.105 48 F CA 2.171 60.285 58.000 0.189 0.000 1.239 48 F CB -0.207 38.974 39.000 0.302 0.000 0.991 48 F HN 0.229 nan 8.300 nan 0.000 0.474 49 D N -0.925 119.541 120.400 0.111 0.000 2.178 49 D HA -0.176 4.464 4.640 0.000 0.000 0.201 49 D C 2.116 178.342 176.300 -0.124 0.000 0.980 49 D CA 1.321 55.291 54.000 -0.051 0.000 0.842 49 D CB -0.503 40.276 40.800 -0.034 0.000 0.948 49 D HN 0.412 nan 8.370 nan 0.000 0.472 50 H N 0.196 119.253 119.070 -0.022 0.000 2.502 50 H HA 0.254 4.809 4.556 -0.003 0.000 0.283 50 H C 0.615 175.897 175.328 -0.076 0.000 1.015 50 H CA 0.333 56.359 56.048 -0.038 0.000 1.298 50 H CB -0.304 29.449 29.762 -0.014 0.000 1.411 50 H HN -0.004 nan 8.280 nan 0.000 0.556 51 A N 1.494 124.309 122.820 -0.010 0.000 2.477 51 A HA 0.279 4.599 4.320 0.000 0.000 0.246 51 A C 0.278 177.809 177.584 -0.089 0.000 1.078 51 A CA -0.114 51.889 52.037 -0.057 0.000 0.770 51 A CB 0.211 19.155 19.000 -0.094 0.000 1.011 51 A HN 0.147 nan 8.150 nan 0.000 0.494 52 K N 0.997 121.366 120.400 -0.051 0.000 2.316 52 K HA 0.647 4.967 4.320 0.000 0.000 0.251 52 K C -0.293 176.286 176.600 -0.034 0.000 0.934 52 K CA -0.186 56.072 56.287 -0.048 0.000 0.802 52 K CB 1.597 34.078 32.500 -0.032 0.000 1.171 52 K HN 1.344 nan 8.250 nan 0.000 0.426 53 V N -1.103 118.793 119.914 -0.030 0.000 2.994 53 V HA 0.929 5.049 4.120 0.000 0.000 0.318 53 V C 0.395 176.481 176.094 -0.013 0.000 1.085 53 V CA -1.230 61.061 62.300 -0.014 0.000 0.998 53 V CB 1.506 33.327 31.823 -0.003 0.000 1.063 53 V HN 1.037 nan 8.190 nan 0.000 0.447 54 A N 1.245 124.061 122.820 -0.007 0.000 2.507 54 A HA 0.540 4.860 4.320 0.000 0.000 0.235 54 A C 0.851 178.427 177.584 -0.013 0.000 1.070 54 A CA 0.469 52.501 52.037 -0.008 0.000 0.768 54 A CB -0.440 18.558 19.000 -0.003 0.000 1.011 54 A HN 1.971 nan 8.150 nan 0.000 0.502 55 K N 0.410 120.802 120.400 -0.013 0.000 2.489 55 K HA 0.453 4.773 4.320 0.000 0.000 0.278 55 K C 1.572 178.160 176.600 -0.020 0.000 1.000 55 K CA 0.736 57.013 56.287 -0.016 0.000 1.012 55 K CB -0.732 31.760 32.500 -0.014 0.000 0.903 55 K HN 2.629 nan 8.250 nan 0.000 0.485 56 G N 0.477 109.261 108.800 -0.026 0.000 2.205 56 G HA2 -0.193 3.767 3.960 0.000 0.000 0.261 56 G HA3 -0.193 3.767 3.960 0.000 0.000 0.261 56 G C 0.339 175.208 174.900 -0.052 0.000 0.980 56 G CA 0.486 45.565 45.100 -0.035 0.000 0.632 56 G HN 0.700 nan 8.290 nan 0.000 0.533 57 K N 0.710 121.083 120.400 -0.045 0.000 2.098 57 K HA 0.572 4.892 4.320 0.000 0.000 0.261 57 K C 0.304 176.860 176.600 -0.074 0.000 0.987 57 K CA -0.347 55.906 56.287 -0.057 0.000 0.916 57 K CB 1.265 33.755 32.500 -0.018 0.000 1.039 57 K HN 0.291 nan 8.250 nan 0.000 0.455 58 K N 1.467 121.783 120.400 -0.140 0.000 2.110 58 K HA 0.265 4.585 4.320 0.000 0.000 0.263 58 K C -0.305 176.365 176.600 0.117 0.000 0.975 58 K CA -0.517 55.708 56.287 -0.103 0.000 0.895 58 K CB 1.115 33.383 32.500 -0.386 0.000 1.060 58 K HN 0.190 nan 8.250 nan 0.000 0.448 59 K N 1.541 122.043 120.400 0.169 0.000 2.339 59 K HA 0.357 4.677 4.320 0.000 0.000 0.286 59 K C -0.643 176.170 176.600 0.354 0.000 1.050 59 K CA -0.295 56.121 56.287 0.215 0.000 0.956 59 K CB 1.056 33.641 32.500 0.142 0.000 0.990 59 K HN 0.644 nan 8.250 nan 0.000 0.475 60 A N 2.768 125.772 122.820 0.307 0.000 2.355 60 A HA 0.602 4.922 4.320 0.000 0.000 0.324 60 A C -0.914 176.739 177.584 0.115 0.000 1.117 60 A CA -0.731 51.436 52.037 0.217 0.000 0.785 60 A CB 1.354 20.479 19.000 0.208 0.000 1.254 60 A HN 0.437 nan 8.150 nan 0.000 0.453 61 V N 2.095 122.037 119.914 0.046 0.000 2.495 61 V HA 0.433 4.554 4.120 0.000 0.000 0.298 61 V C -0.361 175.714 176.094 -0.032 0.000 1.031 61 V CA -0.506 61.815 62.300 0.034 0.000 0.871 61 V CB 1.647 33.525 31.823 0.093 0.000 0.988 61 V HN 0.671 nan 8.190 nan 0.000 0.432 62 V N 4.079 123.929 119.914 -0.108 0.000 2.427 62 V HA 0.850 4.970 4.120 0.000 0.000 0.286 62 V C 0.293 176.456 176.094 0.116 0.000 1.034 62 V CA -0.235 62.033 62.300 -0.054 0.000 0.893 62 V CB 1.591 33.258 31.823 -0.260 0.000 0.982 62 V HN 1.019 nan 8.190 nan 0.000 0.452 63 A N 3.399 126.329 122.820 0.184 0.000 2.422 63 A HA 0.668 4.988 4.320 0.000 0.000 0.302 63 A C -0.773 176.996 177.584 0.309 0.000 1.041 63 A CA -0.648 51.560 52.037 0.285 0.000 0.708 63 A CB 1.487 20.698 19.000 0.351 0.000 1.257 63 A HN 0.832 nan 8.150 nan 0.000 0.414 64 D N 1.181 121.751 120.400 0.283 0.000 2.358 64 D HA 0.428 5.068 4.640 0.000 0.000 0.244 64 D C 0.848 177.308 176.300 0.265 0.000 1.163 64 D CA -0.187 53.965 54.000 0.254 0.000 0.945 64 D CB 0.578 41.486 40.800 0.180 0.000 1.152 64 D HN 0.333 nan 8.370 nan 0.000 0.451 65 L N 0.846 122.214 121.223 0.241 0.000 2.296 65 L HA 0.165 4.505 4.340 0.000 0.000 0.193 65 L C 0.559 177.575 176.870 0.244 0.000 1.123 65 L CA -0.191 54.776 54.840 0.212 0.000 0.805 65 L CB -0.470 41.696 42.059 0.179 0.000 1.004 65 L HN 0.374 nan 8.230 nan 0.000 0.478 66 N N 1.980 120.842 118.700 0.270 0.000 2.434 66 N HA -0.011 4.729 4.740 0.000 0.000 0.268 66 N C 0.024 175.719 175.510 0.308 0.000 1.256 66 N CA 0.527 53.778 53.050 0.336 0.000 0.914 66 N CB 0.809 39.506 38.487 0.349 0.000 1.088 66 N HN 0.154 nan 8.380 nan 0.000 0.478 67 E N -0.459 119.932 120.200 0.318 0.000 3.496 67 E HA -0.190 4.160 4.350 0.000 0.000 0.300 67 E C 0.317 177.059 176.600 0.237 0.000 0.877 67 E CA 1.592 58.150 56.400 0.262 0.000 1.050 67 E CB -1.457 28.346 29.700 0.171 0.000 1.532 67 E HN 0.665 nan 8.360 nan 0.000 0.447 68 T N -2.124 112.586 114.554 0.259 0.000 3.182 68 T HA 0.296 4.646 4.350 0.000 0.000 0.244 68 T C 1.515 176.447 174.700 0.386 0.000 0.981 68 T CA 0.737 63.003 62.100 0.276 0.000 1.182 68 T CB 0.108 69.123 68.868 0.244 0.000 1.043 68 T HN 0.066 nan 8.240 nan 0.000 0.424 69 M N 0.235 120.046 119.600 0.352 0.000 2.538 69 M HA 0.397 4.877 4.480 0.000 0.000 0.259 69 M C -0.346 176.161 176.300 0.346 0.000 1.217 69 M CA 0.417 55.943 55.300 0.376 0.000 1.131 69 M CB 0.792 33.567 32.600 0.291 0.000 1.382 69 M HN 0.040 nan 8.290 nan 0.000 0.520 70 L N 1.017 122.407 121.223 0.278 0.000 2.317 70 L HA 0.359 4.699 4.340 0.000 0.000 0.281 70 L C -0.719 176.341 176.870 0.316 0.000 1.024 70 L CA -0.760 54.248 54.840 0.281 0.000 0.810 70 L CB 1.349 43.547 42.059 0.233 0.000 1.240 70 L HN -0.052 nan 8.230 nan 0.000 0.427 71 D N 2.316 122.900 120.400 0.307 0.000 2.373 71 D HA 0.143 4.783 4.640 0.000 0.000 0.227 71 D C -0.113 176.405 176.300 0.363 0.000 1.091 71 D CA -0.282 53.892 54.000 0.290 0.000 0.840 71 D CB 0.723 41.654 40.800 0.218 0.000 1.060 71 D HN 0.359 nan 8.370 nan 0.000 0.502 72 N N 2.350 121.292 118.700 0.403 0.000 2.279 72 N HA -0.045 4.695 4.740 0.000 0.000 0.226 72 N C 1.275 176.868 175.510 0.138 0.000 1.126 72 N CA 0.025 53.338 53.050 0.439 0.000 0.846 72 N CB 0.680 39.558 38.487 0.653 0.000 1.050 72 N HN 0.457 nan 8.380 nan 0.000 0.502 73 S N 1.363 117.138 115.700 0.126 0.000 2.400 73 S HA -0.031 4.440 4.470 0.000 0.000 0.232 73 S C -0.821 173.750 174.600 -0.049 0.000 1.025 73 S CA 0.702 58.930 58.200 0.046 0.000 0.993 73 S CB -1.053 62.152 63.200 0.008 0.000 0.808 73 S HN 0.116 nan 8.310 nan 0.000 0.478 74 P HA -0.074 nan 4.420 nan 0.000 0.220 74 P C 1.231 178.340 177.300 -0.319 0.000 1.148 74 P CA 0.883 63.892 63.100 -0.152 0.000 0.803 74 P CB -0.217 31.465 31.700 -0.030 0.000 0.782 75 Y N 1.092 120.885 120.300 -0.844 0.000 2.163 75 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 75 Y C 2.355 178.211 175.900 -0.072 0.000 1.136 75 Y CA 1.582 59.285 58.100 -0.662 0.000 1.147 75 Y CB -1.095 36.747 38.460 -1.031 0.000 0.987 75 Y HN -0.105 nan 8.280 nan 0.000 0.509 76 A N 0.369 123.079 122.820 -0.184 0.000 1.908 76 A HA -0.141 4.179 4.320 0.000 0.000 0.218 76 A C 2.493 180.019 177.584 -0.098 0.000 1.181 76 A CA 1.843 53.805 52.037 -0.125 0.000 0.627 76 A CB -1.765 17.267 19.000 0.054 0.000 0.818 76 A HN 0.621 nan 8.150 nan 0.000 0.445 77 G N -1.843 106.925 108.800 -0.054 0.000 2.432 77 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 77 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 77 G C 1.389 176.288 174.900 -0.002 0.000 1.135 77 G CA 1.066 46.155 45.100 -0.018 0.000 0.767 77 G HN 0.758 nan 8.290 nan 0.000 0.550 78 W N 1.111 122.288 121.300 -0.205 0.000 2.418 78 W HA -0.011 4.649 4.660 0.000 0.000 0.292 78 W C 2.707 179.107 176.519 -0.199 0.000 1.213 78 W CA 1.394 58.636 57.345 -0.172 0.000 1.283 78 W CB 0.035 29.404 29.460 -0.153 0.000 1.119 78 W HN 0.265 nan 8.180 nan 0.000 0.542 79 Q N -0.007 119.671 119.800 -0.202 0.000 2.061 79 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 79 Q C 2.167 177.991 176.000 -0.293 0.000 0.984 79 Q CA 2.361 57.957 55.803 -0.345 0.000 0.846 79 Q CB -0.829 27.781 28.738 -0.213 0.000 0.902 79 Q HN 0.214 nan 8.270 nan 0.000 0.421 80 V N 1.301 121.109 119.914 -0.177 0.000 2.282 80 V HA -0.316 3.804 4.120 0.000 0.000 0.249 80 V C 2.129 178.124 176.094 -0.165 0.000 1.057 80 V CA 2.092 64.316 62.300 -0.125 0.000 1.032 80 V CB -0.573 31.212 31.823 -0.065 0.000 0.645 80 V HN 0.417 nan 8.190 nan 0.000 0.447 81 Q N -0.408 119.273 119.800 -0.198 0.000 2.297 81 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 81 Q C 1.261 177.098 176.000 -0.272 0.000 0.962 81 Q CA 0.863 56.553 55.803 -0.189 0.000 0.879 81 Q CB -0.051 28.604 28.738 -0.137 0.000 0.947 81 Q HN 0.661 nan 8.270 nan 0.000 0.462 82 N N 0.598 119.027 118.700 -0.452 0.000 2.204 82 N HA 0.047 4.787 4.740 0.000 0.000 0.219 82 N C -0.659 174.620 175.510 -0.384 0.000 1.151 82 N CA 0.004 52.755 53.050 -0.497 0.000 0.867 82 N CB 0.699 38.649 38.487 -0.895 0.000 1.043 82 N HN 0.112 nan 8.380 nan 0.000 0.516 83 N N 1.461 119.988 118.700 -0.288 0.000 2.714 83 N HA -0.164 4.576 4.740 0.000 0.000 0.252 83 N C -0.832 174.562 175.510 -0.194 0.000 1.014 83 N CA 0.994 53.929 53.050 -0.190 0.000 0.735 83 N CB -0.790 37.619 38.487 -0.130 0.000 0.924 83 N HN 0.288 nan 8.380 nan 0.000 0.540 84 K N 0.767 121.004 120.400 -0.272 0.000 2.367 84 K HA 0.348 4.668 4.320 0.000 0.000 0.263 84 K C -2.186 174.380 176.600 -0.057 0.000 1.000 84 K CA -1.473 54.693 56.287 -0.202 0.000 0.891 84 K CB 2.023 34.279 32.500 -0.406 0.000 1.117 84 K HN 0.056 nan 8.250 nan 0.000 0.443 85 P HA 0.010 nan 4.420 nan 0.000 0.272 85 P C -0.048 177.361 177.300 0.183 0.000 1.230 85 P CA -0.447 62.713 63.100 0.100 0.000 0.788 85 P CB 0.441 32.191 31.700 0.084 0.000 0.949 86 F N 1.731 121.752 119.950 0.118 0.000 2.608 86 F HA 0.103 4.630 4.527 0.000 0.000 0.380 86 F C 0.420 176.309 175.800 0.148 0.000 1.083 86 F CA 0.926 59.031 58.000 0.174 0.000 1.266 86 F CB 0.054 39.097 39.000 0.073 0.000 1.076 86 F HN 0.170 nan 8.300 nan 0.000 0.574 87 D N 4.145 124.152 120.400 -0.656 0.000 2.855 87 D HA 0.220 4.860 4.640 0.000 0.000 0.241 87 D C 0.843 176.730 176.300 -0.689 0.000 1.277 87 D CA -0.045 53.695 54.000 -0.433 0.000 0.918 87 D CB 1.804 42.545 40.800 -0.099 0.000 1.462 87 D HN 0.716 nan 8.370 nan 0.000 0.559 88 G N 3.121 111.660 108.800 -0.435 0.000 2.462 88 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 88 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 88 G C 1.306 176.167 174.900 -0.065 0.000 1.121 88 G CA 0.743 45.738 45.100 -0.176 0.000 0.758 88 G HN 0.484 nan 8.290 nan 0.000 0.559 89 K N 0.186 120.538 120.400 -0.079 0.000 2.103 89 K HA -0.025 4.295 4.320 0.000 0.000 0.204 89 K C 1.965 178.526 176.600 -0.065 0.000 1.052 89 K CA 1.118 57.378 56.287 -0.045 0.000 0.945 89 K CB -0.046 32.439 32.500 -0.025 0.000 0.722 89 K HN 0.156 nan 8.250 nan 0.000 0.443 90 D N 0.361 120.716 120.400 -0.075 0.000 2.123 90 D HA -0.185 4.455 4.640 0.000 0.000 0.200 90 D C 1.535 177.735 176.300 -0.167 0.000 0.976 90 D CA 0.633 54.579 54.000 -0.090 0.000 0.831 90 D CB -0.213 40.622 40.800 0.059 0.000 0.974 90 D HN 0.342 nan 8.370 nan 0.000 0.469 91 W N 2.104 123.151 121.300 -0.420 0.000 2.318 91 W HA -0.245 4.415 4.660 -0.000 0.000 0.313 91 W C 1.675 178.075 176.519 -0.199 0.000 1.221 91 W CA 1.798 58.863 57.345 -0.465 0.000 1.266 91 W CB -0.379 28.857 29.460 -0.374 0.000 1.150 91 W HN -0.051 nan 8.180 nan 0.000 0.496 92 T N 1.243 115.687 114.554 -0.183 0.000 2.720 92 T HA -0.224 4.126 4.350 0.000 0.000 0.268 92 T C 1.825 176.341 174.700 -0.307 0.000 1.037 92 T CA 1.988 63.942 62.100 -0.244 0.000 1.144 92 T CB -0.380 68.435 68.868 -0.088 0.000 0.864 92 T HN 0.220 nan 8.240 nan 0.000 0.444 93 R N 0.005 120.359 120.500 -0.244 0.000 2.081 93 R HA -0.090 4.251 4.340 0.000 0.000 0.235 93 R C 2.426 178.553 176.300 -0.288 0.000 1.131 93 R CA 1.532 57.492 56.100 -0.233 0.000 0.960 93 R CB -0.446 29.742 30.300 -0.186 0.000 0.856 93 R HN 0.589 nan 8.270 nan 0.000 0.436 94 W N 1.530 122.514 121.300 -0.526 0.000 2.318 94 W HA -0.237 4.423 4.660 -0.000 0.000 0.313 94 W C 1.507 177.682 176.519 -0.574 0.000 1.221 94 W CA 1.454 58.464 57.345 -0.559 0.000 1.266 94 W CB -0.340 28.699 29.460 -0.701 0.000 1.150 94 W HN -0.108 nan 8.180 nan 0.000 0.496 95 V N 1.483 120.792 119.914 -1.007 0.000 2.295 95 V HA -0.328 3.792 4.120 0.000 0.000 0.246 95 V C 2.187 177.887 176.094 -0.658 0.000 1.049 95 V CA 2.613 64.343 62.300 -0.951 0.000 1.024 95 V CB -1.256 30.144 31.823 -0.706 0.000 0.648 95 V HN 0.076 nan 8.190 nan 0.000 0.447 96 D N 0.115 120.228 120.400 -0.478 0.000 2.218 96 D HA -0.127 4.513 4.640 0.000 0.000 0.204 96 D C 2.035 178.129 176.300 -0.343 0.000 0.976 96 D CA 1.274 55.071 54.000 -0.339 0.000 0.853 96 D CB -0.089 40.562 40.800 -0.249 0.000 0.939 96 D HN 0.406 nan 8.370 nan 0.000 0.481 97 A N 0.084 122.648 122.820 -0.427 0.000 2.067 97 A HA -0.039 4.281 4.320 0.000 0.000 0.219 97 A C 1.058 178.404 177.584 -0.397 0.000 1.158 97 A CA 0.950 52.767 52.037 -0.367 0.000 0.661 97 A CB -0.336 18.460 19.000 -0.340 0.000 0.801 97 A HN 0.327 nan 8.150 nan 0.000 0.452 98 R N -1.701 118.485 120.500 -0.522 0.000 3.261 98 R HA -0.184 4.156 4.340 0.000 0.000 0.257 98 R C -0.223 175.861 176.300 -0.359 0.000 1.014 98 R CA 1.035 56.892 56.100 -0.406 0.000 0.681 98 R CB -2.174 27.973 30.300 -0.254 0.000 1.155 98 R HN 0.782 nan 8.270 nan 0.000 0.424 99 Q N -1.055 118.417 119.800 -0.546 0.000 2.139 99 Q HA 0.199 4.539 4.340 0.000 0.000 0.219 99 Q C -0.321 175.591 176.000 -0.146 0.000 0.805 99 Q CA -0.258 55.373 55.803 -0.288 0.000 1.024 99 Q CB 1.321 29.972 28.738 -0.145 0.000 1.163 99 Q HN 0.209 nan 8.270 nan 0.000 0.485 100 S N 1.600 117.146 115.700 -0.256 0.000 2.558 100 S HA 0.138 4.608 4.470 0.000 0.000 0.288 100 S C 0.285 174.967 174.600 0.136 0.000 1.318 100 S CA 0.283 58.519 58.200 0.060 0.000 1.056 100 S CB 0.560 63.758 63.200 -0.003 0.000 0.853 100 S HN 0.247 nan 8.310 nan 0.000 0.505 101 R N 0.674 121.308 120.500 0.223 0.000 2.875 101 R HA 0.756 5.096 4.340 0.000 0.000 0.251 101 R C -0.474 175.956 176.300 0.216 0.000 1.123 101 R CA -0.867 55.343 56.100 0.183 0.000 1.064 101 R CB 0.915 31.317 30.300 0.170 0.000 1.205 101 R HN 0.630 nan 8.270 nan 0.000 0.503 102 A N 0.818 123.751 122.820 0.189 0.000 2.312 102 A HA 0.440 4.760 4.320 0.000 0.000 0.326 102 A C -0.247 177.453 177.584 0.193 0.000 1.172 102 A CA -0.646 51.526 52.037 0.226 0.000 0.821 102 A CB 0.932 20.000 19.000 0.114 0.000 1.166 102 A HN 0.389 nan 8.150 nan 0.000 0.493 103 V N 4.031 124.092 119.914 0.245 0.000 2.655 103 V HA 0.122 4.243 4.120 0.000 0.000 0.300 103 V C -1.941 174.227 176.094 0.122 0.000 1.044 103 V CA -0.746 61.694 62.300 0.233 0.000 1.095 103 V CB 0.636 32.654 31.823 0.325 0.000 0.952 103 V HN 0.776 nan 8.190 nan 0.000 0.485 104 P HA 0.158 nan 4.420 nan 0.000 0.264 104 P C 0.969 178.268 177.300 -0.001 0.000 1.183 104 P CA 1.495 64.540 63.100 -0.092 0.000 0.763 104 P CB 0.446 31.855 31.700 -0.485 0.000 0.807 105 G N 2.526 111.400 108.800 0.124 0.000 2.234 105 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 105 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 105 G C 1.198 175.874 174.900 -0.373 0.000 0.987 105 G CA 0.543 45.707 45.100 0.107 0.000 0.625 105 G HN 0.675 nan 8.290 nan 0.000 0.532 106 A N -0.050 122.462 122.820 -0.514 0.000 1.873 106 A HA 0.338 4.659 4.320 0.000 0.000 0.215 106 A C 2.592 180.044 177.584 -0.219 0.000 1.186 106 A CA 2.613 54.242 52.037 -0.680 0.000 0.616 106 A CB -0.548 18.395 19.000 -0.094 0.000 0.823 106 A HN 1.071 nan 8.150 nan 0.000 0.442 107 V N 0.231 119.947 119.914 -0.329 0.000 2.295 107 V HA -0.287 3.833 4.120 0.000 0.000 0.246 107 V C 2.421 178.389 176.094 -0.209 0.000 1.049 107 V CA 2.373 64.352 62.300 -0.535 0.000 1.024 107 V CB -0.933 30.476 31.823 -0.691 0.000 0.648 107 V HN 0.640 nan 8.190 nan 0.000 0.447 108 E N -0.595 119.527 120.200 -0.129 0.000 2.077 108 E HA -0.249 4.101 4.350 0.000 0.000 0.193 108 E C 2.020 178.642 176.600 0.037 0.000 0.989 108 E CA 1.710 58.090 56.400 -0.034 0.000 0.800 108 E CB -0.251 29.442 29.700 -0.011 0.000 0.746 108 E HN 0.642 nan 8.360 nan 0.000 0.452 109 F N 2.104 121.991 119.950 -0.104 0.000 2.113 109 F HA -0.173 4.353 4.527 -0.001 0.000 0.297 109 F C 2.016 177.830 175.800 0.024 0.000 1.103 109 F CA 1.794 59.781 58.000 -0.022 0.000 1.248 109 F CB -0.429 38.566 39.000 -0.008 0.000 0.999 109 F HN -0.092 nan 8.300 nan 0.000 0.475 110 N N 0.416 119.070 118.700 -0.077 0.000 2.036 110 N HA -0.274 4.466 4.740 0.000 0.000 0.195 110 N C 1.496 176.911 175.510 -0.158 0.000 1.037 110 N CA 2.210 55.206 53.050 -0.090 0.000 0.855 110 N CB -0.358 38.312 38.487 0.306 0.000 1.033 110 N HN 0.234 nan 8.380 nan 0.000 0.423 111 N N -0.952 117.709 118.700 -0.065 0.000 2.244 111 N HA -0.143 4.598 4.740 0.000 0.000 0.183 111 N C 1.303 176.782 175.510 -0.051 0.000 1.016 111 N CA 0.693 53.714 53.050 -0.047 0.000 0.866 111 N CB -0.597 37.878 38.487 -0.019 0.000 0.980 111 N HN 0.442 nan 8.380 nan 0.000 0.430 112 Y N 1.601 121.801 120.300 -0.167 0.000 2.114 112 Y HA -0.176 4.373 4.550 -0.002 0.000 0.284 112 Y C 2.156 177.929 175.900 -0.212 0.000 1.143 112 Y CA 1.253 59.276 58.100 -0.128 0.000 1.135 112 Y CB -0.457 37.878 38.460 -0.208 0.000 0.980 112 Y HN -0.185 nan 8.280 nan 0.000 0.499 113 V N 1.187 120.742 119.914 -0.599 0.000 2.287 113 V HA -0.369 3.751 4.120 0.000 0.000 0.248 113 V C 2.003 177.796 176.094 -0.502 0.000 1.053 113 V CA 2.336 64.060 62.300 -0.959 0.000 1.027 113 V CB -0.774 30.377 31.823 -1.120 0.000 0.646 113 V HN 0.477 nan 8.190 nan 0.000 0.447 114 N N 0.480 118.972 118.700 -0.346 0.000 2.453 114 N HA -0.083 4.658 4.740 0.000 0.000 0.183 114 N C 1.764 177.169 175.510 -0.176 0.000 1.041 114 N CA 1.489 54.407 53.050 -0.220 0.000 0.900 114 N CB -0.153 38.233 38.487 -0.170 0.000 0.961 114 N HN 0.679 nan 8.380 nan 0.000 0.443 115 S N -1.520 114.061 115.700 -0.198 0.000 2.557 115 S HA 0.143 4.613 4.470 0.000 0.000 0.223 115 S C 0.071 174.347 174.600 -0.540 0.000 0.969 115 S CA -0.258 57.776 58.200 -0.278 0.000 0.927 115 S CB -0.170 62.889 63.200 -0.235 0.000 0.806 115 S HN 0.229 nan 8.310 nan 0.000 0.489 116 H N 1.522 120.420 119.070 -0.286 0.000 2.624 116 H HA 0.457 5.012 4.556 -0.001 0.000 0.233 116 H C 0.112 175.461 175.328 0.035 0.000 1.376 116 H CA -0.556 55.374 56.048 -0.196 0.000 1.137 116 H CB -0.144 29.344 29.762 -0.455 0.000 1.867 116 H HN 0.276 nan 8.280 nan 0.000 0.547 117 N N 0.019 118.746 118.700 0.045 0.000 2.776 117 N HA -0.145 4.595 4.740 0.000 0.000 0.250 117 N C -0.063 175.559 175.510 0.186 0.000 1.112 117 N CA 1.148 54.247 53.050 0.081 0.000 0.733 117 N CB -0.759 37.762 38.487 0.056 0.000 1.097 117 N HN 0.738 nan 8.380 nan 0.000 0.558 118 G N -0.761 108.166 108.800 0.212 0.000 2.714 118 G HA2 0.662 4.622 3.960 0.000 0.000 0.292 118 G HA3 0.662 4.622 3.960 0.000 0.000 0.292 118 G C -1.276 173.628 174.900 0.007 0.000 1.308 118 G CA -0.485 44.757 45.100 0.238 0.000 0.964 118 G HN 0.296 nan 8.290 nan 0.000 0.484 119 K N -0.142 120.224 120.400 -0.055 0.000 2.535 119 K HA 0.540 4.860 4.320 0.000 0.000 0.250 119 K C -1.039 175.251 176.600 -0.517 0.000 0.948 119 K CA -0.522 55.559 56.287 -0.343 0.000 0.796 119 K CB 1.919 34.154 32.500 -0.441 0.000 1.216 119 K HN 0.332 nan 8.250 nan 0.000 0.432 120 V N 5.327 124.877 119.914 -0.606 0.000 2.498 120 V HA 0.472 4.592 4.120 0.000 0.000 0.279 120 V C -0.465 175.002 176.094 -1.045 0.000 1.048 120 V CA -0.317 61.611 62.300 -0.620 0.000 0.967 120 V CB 0.259 31.793 31.823 -0.482 0.000 0.988 120 V HN 0.573 nan 8.190 nan 0.000 0.473 121 F N 3.598 123.207 119.950 -0.568 0.000 2.469 121 F HA 0.536 5.063 4.527 -0.000 0.000 0.332 121 F C -0.148 175.348 175.800 -0.507 0.000 1.103 121 F CA -0.762 56.906 58.000 -0.553 0.000 0.979 121 F CB 1.353 40.196 39.000 -0.261 0.000 1.137 121 F HN 0.390 nan 8.300 nan 0.000 0.463 122 Y N 2.515 122.851 120.300 0.060 0.000 2.518 122 Y HA 0.470 5.020 4.550 0.000 0.000 0.344 122 Y C -0.264 175.779 175.900 0.239 0.000 0.982 122 Y CA -0.963 57.158 58.100 0.035 0.000 1.234 122 Y CB 0.550 38.854 38.460 -0.261 0.000 1.114 122 Y HN 0.155 nan 8.280 nan 0.000 0.515 123 V N 3.694 123.827 119.914 0.365 0.000 2.318 123 V HA 0.387 4.507 4.120 0.000 0.000 0.271 123 V C 0.082 176.352 176.094 0.293 0.000 1.030 123 V CA -0.247 62.262 62.300 0.349 0.000 0.844 123 V CB 1.138 33.196 31.823 0.392 0.000 1.015 123 V HN 0.816 nan 8.190 nan 0.000 0.460 124 T N 2.891 117.605 114.554 0.267 0.000 2.916 124 T HA 0.368 4.719 4.350 0.000 0.000 0.305 124 T C 0.291 175.091 174.700 0.166 0.000 1.119 124 T CA -0.617 61.619 62.100 0.227 0.000 1.008 124 T CB 1.677 70.711 68.868 0.277 0.000 1.129 124 T HN 0.461 nan 8.240 nan 0.000 0.480 125 N N 2.131 120.905 118.700 0.124 0.000 2.268 125 N HA 0.183 4.923 4.740 0.000 0.000 0.204 125 N C 0.428 176.002 175.510 0.106 0.000 1.124 125 N CA -0.066 53.032 53.050 0.080 0.000 0.838 125 N CB 0.096 38.596 38.487 0.021 0.000 0.994 125 N HN 0.470 nan 8.380 nan 0.000 0.489 126 R N 1.205 121.812 120.500 0.179 0.000 2.698 126 R HA 0.140 4.480 4.340 0.000 0.000 0.266 126 R C 0.767 177.157 176.300 0.150 0.000 1.026 126 R CA 0.354 56.598 56.100 0.239 0.000 1.102 126 R CB 0.223 30.666 30.300 0.237 0.000 0.978 126 R HN 0.045 nan 8.270 nan 0.000 0.436 127 K N 1.517 121.998 120.400 0.134 0.000 2.258 127 K HA 0.005 4.326 4.320 0.000 0.000 0.284 127 K C 0.413 177.031 176.600 0.029 0.000 1.051 127 K CA -0.061 56.270 56.287 0.075 0.000 0.923 127 K CB 0.805 33.348 32.500 0.071 0.000 1.046 127 K HN 0.788 nan 8.250 nan 0.000 0.474 128 D N 1.130 121.543 120.400 0.022 0.000 2.144 128 D HA -0.204 4.436 4.640 0.000 0.000 0.199 128 D C 1.964 178.247 176.300 -0.029 0.000 0.984 128 D CA 2.655 56.651 54.000 -0.006 0.000 0.834 128 D CB 0.354 41.158 40.800 0.006 0.000 0.955 128 D HN 0.610 nan 8.370 nan 0.000 0.465 129 S N -1.438 114.252 115.700 -0.017 0.000 2.357 129 S HA -0.142 4.328 4.470 0.000 0.000 0.221 129 S C 2.105 176.680 174.600 -0.040 0.000 1.031 129 S CA 1.741 59.925 58.200 -0.027 0.000 0.982 129 S CB -0.862 62.329 63.200 -0.016 0.000 0.853 129 S HN 0.396 nan 8.310 nan 0.000 0.458 130 T N -1.612 112.921 114.554 -0.035 0.000 2.990 130 T HA 0.366 4.716 4.350 0.000 0.000 0.250 130 T C 1.110 175.763 174.700 -0.079 0.000 1.041 130 T CA 0.033 62.102 62.100 -0.052 0.000 1.010 130 T CB -0.027 68.819 68.868 -0.037 0.000 1.003 130 T HN 0.457 nan 8.240 nan 0.000 0.499 131 E N 0.273 120.432 120.200 -0.069 0.000 2.562 131 E HA 0.257 4.607 4.350 0.000 0.000 0.214 131 E C 1.730 178.248 176.600 -0.137 0.000 0.979 131 E CA -0.255 56.084 56.400 -0.101 0.000 1.002 131 E CB 0.477 30.160 29.700 -0.028 0.000 1.048 131 E HN 0.412 nan 8.360 nan 0.000 0.488 132 K N 0.848 121.161 120.400 -0.145 0.000 2.031 132 K HA -0.071 4.249 4.320 0.000 0.000 0.205 132 K C 1.786 178.229 176.600 -0.261 0.000 1.049 132 K CA 1.425 57.578 56.287 -0.223 0.000 0.939 132 K CB 0.110 32.489 32.500 -0.200 0.000 0.717 132 K HN -0.059 nan 8.250 nan 0.000 0.438 133 S N 0.443 116.024 115.700 -0.199 0.000 2.359 133 S HA -0.125 4.345 4.470 0.000 0.000 0.224 133 S C 2.026 176.506 174.600 -0.200 0.000 1.035 133 S CA 1.408 59.497 58.200 -0.184 0.000 1.018 133 S CB -0.630 62.484 63.200 -0.143 0.000 0.876 133 S HN 0.636 nan 8.310 nan 0.000 0.448 134 G N 1.084 109.756 108.800 -0.214 0.000 2.408 134 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 134 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 134 G C 1.431 176.186 174.900 -0.242 0.000 1.150 134 G CA 1.374 46.330 45.100 -0.239 0.000 0.776 134 G HN 0.488 nan 8.290 nan 0.000 0.542 135 T N 1.388 115.793 114.554 -0.249 0.000 2.674 135 T HA -0.048 4.302 4.350 0.000 0.000 0.265 135 T C 2.383 176.938 174.700 -0.243 0.000 1.039 135 T CA 0.985 62.944 62.100 -0.234 0.000 1.150 135 T CB -0.162 68.559 68.868 -0.243 0.000 0.864 135 T HN 0.230 nan 8.240 nan 0.000 0.427 136 I N 1.027 121.399 120.570 -0.329 0.000 2.226 136 I HA -0.173 3.997 4.170 0.000 0.000 0.245 136 I C 2.456 178.502 176.117 -0.118 0.000 1.100 136 I CA 1.413 62.560 61.300 -0.255 0.000 1.374 136 I CB -0.376 37.440 38.000 -0.307 0.000 1.057 136 I HN 0.236 nan 8.210 nan 0.000 0.413 137 D N 0.974 121.295 120.400 -0.132 0.000 2.104 137 D HA -0.235 4.406 4.640 0.000 0.000 0.194 137 D C 1.799 178.059 176.300 -0.066 0.000 0.994 137 D CA 1.524 55.469 54.000 -0.092 0.000 0.830 137 D CB 0.069 40.800 40.800 -0.114 0.000 0.959 137 D HN 0.174 nan 8.370 nan 0.000 0.452 138 D N -0.645 119.700 120.400 -0.092 0.000 2.097 138 D HA -0.136 4.504 4.640 0.000 0.000 0.195 138 D C 2.172 178.497 176.300 0.042 0.000 0.989 138 D CA 0.839 54.808 54.000 -0.052 0.000 0.827 138 D CB -0.210 40.532 40.800 -0.096 0.000 0.966 138 D HN 0.357 nan 8.370 nan 0.000 0.456 139 M N 0.236 119.859 119.600 0.037 0.000 2.159 139 M HA -0.145 4.335 4.480 0.000 0.000 0.263 139 M C 2.052 178.501 176.300 0.248 0.000 1.063 139 M CA 1.258 56.658 55.300 0.167 0.000 1.110 139 M CB -0.088 32.453 32.600 -0.099 0.000 1.374 139 M HN -0.079 nan 8.290 nan 0.000 0.411 140 K N 0.266 120.736 120.400 0.117 0.000 2.026 140 K HA -0.159 4.161 4.320 0.000 0.000 0.208 140 K C 2.533 179.178 176.600 0.075 0.000 1.048 140 K CA 1.889 58.233 56.287 0.095 0.000 0.929 140 K CB -0.431 32.097 32.500 0.046 0.000 0.713 140 K HN 0.368 nan 8.250 nan 0.000 0.439 141 R N 1.468 121.998 120.500 0.051 0.000 2.105 141 R HA -0.058 4.282 4.340 0.000 0.000 0.239 141 R C 2.128 178.451 176.300 0.038 0.000 1.135 141 R CA 1.645 57.763 56.100 0.029 0.000 0.967 141 R CB -1.599 28.706 30.300 0.008 0.000 0.861 141 R HN 0.177 nan 8.270 nan 0.000 0.442 142 L N -0.843 120.430 121.223 0.085 0.000 2.465 142 L HA 0.180 4.520 4.340 0.000 0.000 0.224 142 L C 1.890 178.713 176.870 -0.078 0.000 1.145 142 L CA 0.897 55.767 54.840 0.050 0.000 0.834 142 L CB 0.167 42.337 42.059 0.184 0.000 0.944 142 L HN 0.687 nan 8.230 nan 0.000 0.451 143 G N -1.095 107.690 108.800 -0.025 0.000 2.179 143 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 143 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 143 G C 0.124 174.959 174.900 -0.110 0.000 0.990 143 G CA -0.664 44.385 45.100 -0.086 0.000 0.646 143 G HN 0.117 nan 8.290 nan 0.000 0.517 144 F N 2.036 121.989 119.950 0.004 0.000 2.578 144 F HA 0.342 4.869 4.527 -0.000 0.000 0.381 144 F C 1.013 176.823 175.800 0.016 0.000 1.069 144 F CA -0.286 57.719 58.000 0.008 0.000 1.231 144 F CB 0.424 39.420 39.000 -0.008 0.000 1.086 144 F HN -0.022 nan 8.300 nan 0.000 0.564 145 N N 1.361 120.165 118.700 0.173 0.000 2.515 145 N HA 0.404 5.144 4.740 0.000 0.000 0.279 145 N C 0.774 176.357 175.510 0.123 0.000 1.164 145 N CA 0.363 53.476 53.050 0.105 0.000 0.982 145 N CB 1.382 39.890 38.487 0.036 0.000 1.170 145 N HN 0.785 nan 8.380 nan 0.000 0.474 146 G N -0.691 108.157 108.800 0.080 0.000 2.160 146 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 146 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 146 G C 0.217 175.191 174.900 0.123 0.000 1.022 146 G CA 0.392 45.523 45.100 0.051 0.000 0.741 146 G HN 0.672 nan 8.290 nan 0.000 0.508 147 V N -1.358 118.665 119.914 0.181 0.000 3.023 147 V HA 0.515 4.635 4.120 0.000 0.000 0.384 147 V C 0.964 177.274 176.094 0.359 0.000 1.289 147 V CA -0.166 62.320 62.300 0.309 0.000 1.383 147 V CB -0.016 31.980 31.823 0.289 0.000 1.388 147 V HN 0.597 nan 8.190 nan 0.000 0.551 148 E N -0.020 120.322 120.200 0.235 0.000 2.392 148 E HA 0.104 4.454 4.350 0.000 0.000 0.259 148 E C 0.378 177.162 176.600 0.308 0.000 1.108 148 E CA -0.177 56.341 56.400 0.197 0.000 0.916 148 E CB 1.205 30.974 29.700 0.116 0.000 0.989 148 E HN 0.528 nan 8.360 nan 0.000 0.432 149 E N 0.807 121.131 120.200 0.207 0.000 2.160 149 E HA -0.185 4.165 4.350 0.000 0.000 0.195 149 E C 1.800 178.547 176.600 0.246 0.000 0.991 149 E CA 1.823 58.349 56.400 0.209 0.000 0.810 149 E CB -0.052 29.684 29.700 0.059 0.000 0.742 149 E HN 0.711 nan 8.360 nan 0.000 0.466 150 S N 0.238 116.036 115.700 0.165 0.000 2.515 150 S HA 0.054 4.524 4.470 0.000 0.000 0.231 150 S C 1.912 176.621 174.600 0.182 0.000 0.987 150 S CA 0.616 58.886 58.200 0.117 0.000 0.936 150 S CB 0.223 63.494 63.200 0.118 0.000 0.766 150 S HN 0.250 nan 8.310 nan 0.000 0.528 151 A N 0.168 123.102 122.820 0.190 0.000 2.169 151 A HA 0.434 4.754 4.320 0.000 0.000 0.212 151 A C 0.251 177.892 177.584 0.095 0.000 1.153 151 A CA -0.085 51.984 52.037 0.054 0.000 0.756 151 A CB -0.378 18.485 19.000 -0.228 0.000 0.813 151 A HN 0.510 nan 8.150 nan 0.000 0.471 152 F N -1.271 118.797 119.950 0.195 0.000 2.420 152 F HA 0.472 4.999 4.527 0.001 0.000 0.342 152 F C -0.380 175.399 175.800 -0.035 0.000 1.113 152 F CA -0.436 57.689 58.000 0.210 0.000 1.059 152 F CB 1.127 40.209 39.000 0.136 0.000 1.128 152 F HN 0.096 nan 8.300 nan 0.000 0.475 153 Y N 4.216 124.706 120.300 0.318 0.000 2.836 153 Y HA 0.382 4.932 4.550 0.000 0.000 0.359 153 Y C -0.368 175.644 175.900 0.186 0.000 1.060 153 Y CA -0.766 57.450 58.100 0.193 0.000 1.161 153 Y CB 0.279 38.807 38.460 0.113 0.000 1.225 153 Y HN 0.384 nan 8.280 nan 0.000 0.621 154 L N 1.601 122.973 121.223 0.249 0.000 2.476 154 L HA 0.174 4.514 4.340 0.000 0.000 0.255 154 L C 0.479 177.423 176.870 0.124 0.000 1.218 154 L CA -0.245 54.706 54.840 0.185 0.000 0.819 154 L CB 0.483 42.613 42.059 0.118 0.000 1.119 154 L HN 0.359 nan 8.230 nan 0.000 0.485 155 K N 0.983 121.441 120.400 0.096 0.000 2.368 155 K HA 0.108 4.428 4.320 0.000 0.000 0.282 155 K C -0.005 176.620 176.600 0.040 0.000 1.035 155 K CA 0.254 56.575 56.287 0.058 0.000 0.973 155 K CB 0.606 33.135 32.500 0.047 0.000 0.957 155 K HN 0.497 nan 8.250 nan 0.000 0.474 156 K N 2.534 122.950 120.400 0.026 0.000 2.557 156 K HA 0.066 4.386 4.320 0.000 0.000 0.246 156 K C 1.644 178.247 176.600 0.006 0.000 1.206 156 K CA 0.814 57.110 56.287 0.016 0.000 0.820 156 K CB -0.077 32.433 32.500 0.017 0.000 1.588 156 K HN 0.701 nan 8.250 nan 0.000 0.409 157 D N 1.080 121.479 120.400 -0.003 0.000 2.379 157 D HA 0.027 4.667 4.640 0.000 0.000 0.218 157 D C 0.304 176.591 176.300 -0.023 0.000 1.006 157 D CA 0.330 54.325 54.000 -0.010 0.000 0.893 157 D CB 0.485 41.279 40.800 -0.011 0.000 1.019 157 D HN -0.071 nan 8.370 nan 0.000 0.503 158 K N -0.212 120.162 120.400 -0.043 0.000 2.324 158 K HA 0.586 4.906 4.320 0.000 0.000 0.253 158 K C 0.647 177.188 176.600 -0.099 0.000 0.932 158 K CA -0.349 55.888 56.287 -0.083 0.000 0.799 158 K CB 1.572 33.995 32.500 -0.129 0.000 1.154 158 K HN 0.207 nan 8.250 nan 0.000 0.425 159 S N 0.506 116.145 115.700 -0.102 0.000 2.446 159 S HA 0.100 4.570 4.470 0.000 0.000 0.225 159 S C 1.019 175.479 174.600 -0.234 0.000 1.016 159 S CA 0.485 58.643 58.200 -0.071 0.000 0.943 159 S CB 0.054 63.313 63.200 0.098 0.000 0.786 159 S HN 0.852 nan 8.310 nan 0.000 0.508 160 A N 1.537 124.002 122.820 -0.592 0.000 2.462 160 A HA 0.252 4.572 4.320 0.000 0.000 0.243 160 A C 0.843 178.158 177.584 -0.448 0.000 1.076 160 A CA 0.068 51.651 52.037 -0.757 0.000 0.773 160 A CB 0.254 18.685 19.000 -0.949 0.000 1.010 160 A HN 0.359 nan 8.150 nan 0.000 0.493 161 K N 1.905 122.022 120.400 -0.471 0.000 2.354 161 K HA 0.172 4.492 4.320 0.000 0.000 0.194 161 K C 1.888 177.899 176.600 -0.982 0.000 1.038 161 K CA 0.727 56.623 56.287 -0.651 0.000 1.052 161 K CB 0.307 32.393 32.500 -0.689 0.000 0.861 161 K HN 0.759 nan 8.250 nan 0.000 0.535 162 A N 1.730 124.160 122.820 -0.651 0.000 1.940 162 A HA -0.164 4.156 4.320 0.000 0.000 0.219 162 A C 2.361 179.792 177.584 -0.255 0.000 1.176 162 A CA 1.978 53.766 52.037 -0.414 0.000 0.631 162 A CB -0.578 18.340 19.000 -0.136 0.000 0.814 162 A HN 0.302 nan 8.150 nan 0.000 0.446 163 A N -0.319 122.362 122.820 -0.233 0.000 1.908 163 A HA -0.187 4.133 4.320 0.000 0.000 0.218 163 A C 2.250 179.756 177.584 -0.129 0.000 1.181 163 A CA 1.659 53.617 52.037 -0.133 0.000 0.627 163 A CB -0.451 18.482 19.000 -0.113 0.000 0.818 163 A HN 0.561 nan 8.150 nan 0.000 0.445 164 R N -1.579 118.792 120.500 -0.215 0.000 2.075 164 R HA -0.073 4.267 4.340 0.000 0.000 0.232 164 R C 1.842 178.026 176.300 -0.194 0.000 1.126 164 R CA 1.436 57.414 56.100 -0.203 0.000 0.963 164 R CB -0.427 29.773 30.300 -0.167 0.000 0.858 164 R HN 0.523 nan 8.270 nan 0.000 0.435 165 F N 0.693 120.556 119.950 -0.144 0.000 2.126 165 F HA -0.153 4.375 4.527 0.002 0.000 0.299 165 F C 2.518 178.247 175.800 -0.118 0.000 1.096 165 F CA 0.920 58.859 58.000 -0.102 0.000 1.255 165 F CB -1.207 37.844 39.000 0.085 0.000 0.997 165 F HN 0.064 nan 8.300 nan 0.000 0.479 166 A N -0.178 122.705 122.820 0.106 0.000 1.930 166 A HA -0.176 4.144 4.320 0.000 0.000 0.217 166 A C 2.175 179.751 177.584 -0.014 0.000 1.175 166 A CA 1.502 53.568 52.037 0.049 0.000 0.627 166 A CB -0.771 18.252 19.000 0.039 0.000 0.815 166 A HN 0.419 nan 8.150 nan 0.000 0.443 167 E N -0.268 119.894 120.200 -0.064 0.000 2.085 167 E HA -0.200 4.150 4.350 0.000 0.000 0.194 167 E C 1.855 178.378 176.600 -0.128 0.000 0.994 167 E CA 1.403 57.767 56.400 -0.060 0.000 0.801 167 E CB -0.338 29.354 29.700 -0.014 0.000 0.743 167 E HN 0.716 nan 8.360 nan 0.000 0.453 168 I N 1.127 121.498 120.570 -0.333 0.000 2.226 168 I HA -0.264 3.906 4.170 0.000 0.000 0.245 168 I C 2.153 178.201 176.117 -0.114 0.000 1.100 168 I CA 1.287 62.324 61.300 -0.438 0.000 1.374 168 I CB -0.208 37.373 38.000 -0.699 0.000 1.057 168 I HN 0.081 nan 8.210 nan 0.000 0.413 169 E N 0.885 121.063 120.200 -0.036 0.000 2.150 169 E HA -0.209 4.141 4.350 0.000 0.000 0.193 169 E C 2.422 179.055 176.600 0.054 0.000 0.985 169 E CA 1.391 57.819 56.400 0.048 0.000 0.814 169 E CB -0.156 29.576 29.700 0.054 0.000 0.752 169 E HN 0.507 nan 8.360 nan 0.000 0.466 170 K N 0.818 121.239 120.400 0.035 0.000 2.365 170 K HA -0.066 4.254 4.320 0.000 0.000 0.199 170 K C 1.723 178.357 176.600 0.057 0.000 1.045 170 K CA 0.910 57.221 56.287 0.040 0.000 0.962 170 K CB -0.265 32.255 32.500 0.033 0.000 0.759 170 K HN -0.023 nan 8.250 nan 0.000 0.469 171 Q N -0.974 118.882 119.800 0.093 0.000 2.365 171 Q HA 0.174 4.514 4.340 0.000 0.000 0.203 171 Q C 0.986 177.042 176.000 0.092 0.000 0.929 171 Q CA 0.608 56.495 55.803 0.140 0.000 0.948 171 Q CB 0.446 29.325 28.738 0.236 0.000 1.043 171 Q HN 0.797 nan 8.270 nan 0.000 0.505 172 G N 0.099 108.923 108.800 0.040 0.000 2.144 172 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 172 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 172 G C -0.417 174.380 174.900 -0.172 0.000 0.988 172 G CA -0.374 44.678 45.100 -0.080 0.000 0.659 172 G HN 0.284 nan 8.290 nan 0.000 0.522 173 Y N 0.385 120.699 120.300 0.023 0.000 2.352 173 Y HA 0.613 5.163 4.550 -0.000 0.000 0.326 173 Y C 0.628 176.538 175.900 0.017 0.000 1.166 173 Y CA -0.643 57.482 58.100 0.042 0.000 1.182 173 Y CB 1.350 39.852 38.460 0.069 0.000 1.216 173 Y HN 0.190 nan 8.280 nan 0.000 0.474 174 E N 3.146 123.453 120.200 0.178 0.000 2.133 174 E HA 0.392 4.742 4.350 0.000 0.000 0.274 174 E C -1.261 175.397 176.600 0.097 0.000 0.930 174 E CA -0.566 55.897 56.400 0.104 0.000 0.770 174 E CB 0.717 30.453 29.700 0.059 0.000 1.104 174 E HN 0.587 nan 8.360 nan 0.000 0.403 175 I N 6.051 126.637 120.570 0.027 0.000 2.421 175 I HA -0.012 4.158 4.170 0.000 0.000 0.291 175 I C 1.418 177.488 176.117 -0.078 0.000 1.089 175 I CA -0.203 61.040 61.300 -0.094 0.000 1.354 175 I CB 0.881 38.695 38.000 -0.310 0.000 1.413 175 I HN 0.548 nan 8.210 nan 0.000 0.513 176 V N 5.847 125.750 119.914 -0.017 0.000 3.235 176 V HA 0.233 4.354 4.120 0.000 0.000 0.259 176 V C 0.235 176.357 176.094 0.047 0.000 1.133 176 V CA 0.525 62.844 62.300 0.032 0.000 1.128 176 V CB -0.464 31.400 31.823 0.068 0.000 0.757 176 V HN 0.655 nan 8.190 nan 0.000 0.469 177 L N -3.230 117.991 121.223 -0.003 0.000 2.794 177 L HA 0.720 5.060 4.340 0.000 0.000 0.261 177 L C -1.544 175.310 176.870 -0.028 0.000 0.989 177 L CA -1.165 53.731 54.840 0.093 0.000 0.900 177 L CB 1.258 43.434 42.059 0.196 0.000 1.473 177 L HN 0.004 nan 8.230 nan 0.000 0.414 178 Y N 0.461 120.913 120.300 0.253 0.000 2.446 178 Y HA 0.846 5.396 4.550 -0.000 0.000 0.345 178 Y C -0.430 175.710 175.900 0.400 0.000 0.984 178 Y CA -1.059 57.221 58.100 0.299 0.000 1.058 178 Y CB 2.594 41.304 38.460 0.417 0.000 1.220 178 Y HN 0.479 nan 8.280 nan 0.000 0.455 179 V N 2.187 122.386 119.914 0.476 0.000 2.540 179 V HA 0.966 5.086 4.120 0.000 0.000 0.302 179 V C 0.002 176.286 176.094 0.316 0.000 1.035 179 V CA -0.521 62.004 62.300 0.374 0.000 0.873 179 V CB 1.340 33.325 31.823 0.269 0.000 0.992 179 V HN 0.971 nan 8.190 nan 0.000 0.428 180 G N 2.308 111.261 108.800 0.255 0.000 2.559 180 G HA2 0.521 4.481 3.960 0.000 0.000 0.291 180 G HA3 0.521 4.481 3.960 0.000 0.000 0.291 180 G C -0.613 174.323 174.900 0.061 0.000 1.424 180 G CA 0.147 45.276 45.100 0.049 0.000 0.786 180 G HN 0.610 nan 8.290 nan 0.000 0.485 181 D N -1.377 119.032 120.400 0.014 0.000 2.469 181 D HA 0.074 4.714 4.640 0.000 0.000 0.213 181 D C -0.123 176.181 176.300 0.007 0.000 1.135 181 D CA -0.152 53.872 54.000 0.041 0.000 0.834 181 D CB 0.729 41.559 40.800 0.051 0.000 1.009 181 D HN 0.172 nan 8.370 nan 0.000 0.507 182 N N 1.050 119.697 118.700 -0.088 0.000 2.296 182 N HA 0.197 4.937 4.740 0.000 0.000 0.294 182 N C 1.039 176.413 175.510 -0.227 0.000 1.033 182 N CA -0.514 52.489 53.050 -0.079 0.000 0.839 182 N CB 2.248 40.697 38.487 -0.064 0.000 1.395 182 N HN -0.115 nan 8.380 nan 0.000 0.479 183 L N 1.225 122.409 121.223 -0.066 0.000 2.187 183 L HA -0.124 4.216 4.340 0.000 0.000 0.213 183 L C 0.837 177.576 176.870 -0.219 0.000 1.100 183 L CA 0.957 55.785 54.840 -0.019 0.000 0.765 183 L CB -0.095 42.049 42.059 0.142 0.000 0.904 183 L HN 0.513 nan 8.230 nan 0.000 0.437 184 D N -0.135 120.160 120.400 -0.175 0.000 2.378 184 D HA -0.125 4.515 4.640 0.000 0.000 0.222 184 D C 1.219 177.431 176.300 -0.147 0.000 0.980 184 D CA 0.757 54.689 54.000 -0.114 0.000 0.907 184 D CB -0.114 40.708 40.800 0.036 0.000 0.899 184 D HN 0.352 nan 8.370 nan 0.000 0.527 185 D N -0.571 119.627 120.400 -0.337 0.000 2.363 185 D HA -0.039 4.601 4.640 0.000 0.000 0.226 185 D C 0.809 176.938 176.300 -0.285 0.000 1.020 185 D CA 0.253 54.080 54.000 -0.287 0.000 0.892 185 D CB -0.016 40.515 40.800 -0.448 0.000 0.900 185 D HN 0.267 nan 8.370 nan 0.000 0.531 186 F N -0.103 119.780 119.950 -0.111 0.000 2.682 186 F HA 0.454 4.982 4.527 0.001 0.000 0.308 186 F C 1.397 177.006 175.800 -0.320 0.000 1.093 186 F CA -0.391 57.280 58.000 -0.548 0.000 1.244 186 F CB 0.747 39.090 39.000 -1.096 0.000 1.052 186 F HN -0.113 nan 8.300 nan 0.000 0.573 187 G N 0.249 109.116 108.800 0.112 0.000 2.362 187 G HA2 -0.028 3.932 3.960 0.000 0.000 0.288 187 G HA3 -0.028 3.932 3.960 0.000 0.000 0.288 187 G C -0.464 174.401 174.900 -0.057 0.000 1.305 187 G CA -0.696 44.460 45.100 0.094 0.000 0.910 187 G HN -0.135 nan 8.290 nan 0.000 0.518 188 N N -0.239 118.425 118.700 -0.059 0.000 2.236 188 N HA 0.089 4.829 4.740 0.000 0.000 0.196 188 N C 2.281 177.765 175.510 -0.044 0.000 1.114 188 N CA 1.184 54.191 53.050 -0.071 0.000 0.859 188 N CB 0.433 38.862 38.487 -0.098 0.000 0.982 188 N HN 0.762 nan 8.380 nan 0.000 0.493 189 T N -2.003 112.495 114.554 -0.093 0.000 2.929 189 T HA -0.096 4.254 4.350 0.000 0.000 0.271 189 T C 1.332 175.989 174.700 -0.072 0.000 1.085 189 T CA 1.333 63.401 62.100 -0.054 0.000 1.125 189 T CB -0.358 68.521 68.868 0.019 0.000 0.874 189 T HN 0.020 nan 8.240 nan 0.000 0.494 190 V N -3.048 116.769 119.914 -0.161 0.000 3.078 190 V HA 0.463 4.583 4.120 0.000 0.000 0.344 190 V C 0.184 176.253 176.094 -0.041 0.000 1.409 190 V CA -1.611 60.632 62.300 -0.094 0.000 1.146 190 V CB -1.576 30.165 31.823 -0.137 0.000 1.126 190 V HN 0.374 nan 8.190 nan 0.000 0.513 191 Y N 2.764 122.995 120.300 -0.114 0.000 2.650 191 Y HA 0.473 5.023 4.550 -0.000 0.000 0.331 191 Y C 1.452 177.326 175.900 -0.043 0.000 1.165 191 Y CA 1.364 59.415 58.100 -0.083 0.000 1.473 191 Y CB 0.512 38.919 38.460 -0.087 0.000 1.224 191 Y HN 0.630 nan 8.280 nan 0.000 0.533 192 G N 4.014 112.485 108.800 -0.549 0.000 2.162 192 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 192 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 192 G C 0.208 175.023 174.900 -0.141 0.000 0.976 192 G CA 0.192 45.072 45.100 -0.366 0.000 0.655 192 G HN 0.576 nan 8.290 nan 0.000 0.533 193 K N -0.301 120.036 120.400 -0.105 0.000 2.090 193 K HA 0.682 5.002 4.320 0.000 0.000 0.249 193 K C 0.934 177.504 176.600 -0.049 0.000 0.995 193 K CA -0.766 55.493 56.287 -0.047 0.000 0.914 193 K CB 1.182 33.672 32.500 -0.016 0.000 1.057 193 K HN 0.161 nan 8.250 nan 0.000 0.462 194 L N 1.539 122.746 121.223 -0.027 0.000 2.468 194 L HA 0.076 4.416 4.340 0.000 0.000 0.254 194 L C 1.498 178.366 176.870 -0.005 0.000 1.171 194 L CA -0.529 54.294 54.840 -0.028 0.000 0.809 194 L CB 0.261 42.309 42.059 -0.019 0.000 1.155 194 L HN 0.604 nan 8.230 nan 0.000 0.473 195 N N 0.793 119.492 118.700 -0.001 0.000 2.289 195 N HA -0.132 4.608 4.740 0.000 0.000 0.184 195 N C 1.520 177.051 175.510 0.034 0.000 1.016 195 N CA 1.291 54.356 53.050 0.026 0.000 0.872 195 N CB -0.242 38.264 38.487 0.031 0.000 0.973 195 N HN 0.728 nan 8.380 nan 0.000 0.433 196 A N 1.302 124.137 122.820 0.025 0.000 1.877 196 A HA -0.161 4.159 4.320 0.000 0.000 0.216 196 A C 1.825 179.440 177.584 0.052 0.000 1.186 196 A CA 1.668 53.724 52.037 0.032 0.000 0.620 196 A CB -0.433 18.581 19.000 0.024 0.000 0.822 196 A HN 0.109 nan 8.150 nan 0.000 0.443 197 D N -0.670 119.762 120.400 0.053 0.000 2.144 197 D HA -0.089 4.551 4.640 0.000 0.000 0.200 197 D C 2.218 178.591 176.300 0.121 0.000 0.978 197 D CA 1.030 55.076 54.000 0.078 0.000 0.833 197 D CB -0.303 40.532 40.800 0.058 0.000 0.961 197 D HN 0.466 nan 8.370 nan 0.000 0.470 198 R N 0.289 120.851 120.500 0.103 0.000 2.075 198 R HA 0.061 4.401 4.340 0.000 0.000 0.232 198 R C 2.371 178.792 176.300 0.201 0.000 1.126 198 R CA 0.745 56.933 56.100 0.146 0.000 0.963 198 R CB -0.021 30.334 30.300 0.092 0.000 0.858 198 R HN 0.142 nan 8.270 nan 0.000 0.435 199 R N 0.389 120.962 120.500 0.122 0.000 2.096 199 R HA -0.057 4.283 4.340 0.000 0.000 0.235 199 R C 2.326 178.693 176.300 0.111 0.000 1.127 199 R CA 1.320 57.475 56.100 0.092 0.000 0.968 199 R CB -0.352 29.973 30.300 0.041 0.000 0.861 199 R HN 0.204 nan 8.270 nan 0.000 0.440 200 A N 1.022 123.916 122.820 0.123 0.000 1.933 200 A HA -0.194 4.126 4.320 0.000 0.000 0.218 200 A C 1.952 179.635 177.584 0.165 0.000 1.175 200 A CA 1.090 53.197 52.037 0.117 0.000 0.628 200 A CB -0.619 18.445 19.000 0.105 0.000 0.814 200 A HN 0.391 nan 8.150 nan 0.000 0.444 201 F N 0.877 120.885 119.950 0.097 0.000 2.126 201 F HA -0.173 4.355 4.527 0.001 0.000 0.299 201 F C 2.132 178.057 175.800 0.209 0.000 1.096 201 F CA 2.039 60.123 58.000 0.140 0.000 1.255 201 F CB -0.371 38.717 39.000 0.146 0.000 0.997 201 F HN 0.026 nan 8.300 nan 0.000 0.479 202 V N 0.808 120.827 119.914 0.176 0.000 2.295 202 V HA -0.311 3.809 4.120 0.000 0.000 0.246 202 V C 2.158 178.307 176.094 0.093 0.000 1.049 202 V CA 2.248 64.627 62.300 0.132 0.000 1.024 202 V CB -0.802 31.036 31.823 0.025 0.000 0.648 202 V HN 0.302 nan 8.190 nan 0.000 0.447 203 D N -0.153 120.274 120.400 0.046 0.000 2.123 203 D HA -0.211 4.430 4.640 0.000 0.000 0.196 203 D C 2.278 178.579 176.300 0.001 0.000 0.992 203 D CA 1.334 55.350 54.000 0.027 0.000 0.833 203 D CB -0.292 40.522 40.800 0.023 0.000 0.954 203 D HN 0.531 nan 8.370 nan 0.000 0.455 204 Q N -0.234 119.547 119.800 -0.032 0.000 2.437 204 Q HA 0.031 4.371 4.340 0.000 0.000 0.210 204 Q C 0.608 176.529 176.000 -0.132 0.000 0.972 204 Q CA 0.504 56.269 55.803 -0.064 0.000 0.903 204 Q CB 0.224 28.938 28.738 -0.040 0.000 0.967 204 Q HN 0.237 nan 8.270 nan 0.000 0.486 205 N N -0.173 118.428 118.700 -0.166 0.000 2.299 205 N HA -0.004 4.736 4.740 0.000 0.000 0.246 205 N C 0.579 176.014 175.510 -0.127 0.000 1.254 205 N CA 0.006 52.905 53.050 -0.252 0.000 0.879 205 N CB 0.618 38.815 38.487 -0.483 0.000 1.214 205 N HN 0.282 nan 8.380 nan 0.000 0.510 206 Q N 0.972 120.793 119.800 0.036 0.000 2.133 206 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 206 Q C 1.671 177.715 176.000 0.074 0.000 0.991 206 Q CA 2.190 58.081 55.803 0.146 0.000 0.867 206 Q CB -0.141 28.630 28.738 0.056 0.000 0.911 206 Q HN 0.347 nan 8.270 nan 0.000 0.417 207 G N -0.098 108.657 108.800 -0.075 0.000 2.534 207 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 207 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 207 G C 1.123 175.893 174.900 -0.216 0.000 1.128 207 G CA 0.291 45.323 45.100 -0.112 0.000 0.784 207 G HN 0.278 nan 8.290 nan 0.000 0.542 208 K N -0.470 119.675 120.400 -0.425 0.000 2.296 208 K HA 0.092 4.412 4.320 0.000 0.000 0.200 208 K C -0.138 176.117 176.600 -0.575 0.000 1.048 208 K CA -0.097 55.790 56.287 -0.666 0.000 0.966 208 K CB 0.030 31.809 32.500 -1.203 0.000 0.754 208 K HN 0.275 nan 8.250 nan 0.000 0.466 209 F N 1.122 120.989 119.950 -0.139 0.000 2.543 209 F HA 0.134 4.661 4.527 0.001 0.000 0.375 209 F C 1.576 177.342 175.800 -0.057 0.000 1.075 209 F CA 0.761 58.720 58.000 -0.068 0.000 1.225 209 F CB 0.525 39.508 39.000 -0.029 0.000 1.099 209 F HN 0.302 nan 8.300 nan 0.000 0.561 210 G N 1.781 110.650 108.800 0.115 0.000 2.176 210 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 210 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 210 G C 1.071 175.976 174.900 0.008 0.000 0.979 210 G CA 0.296 45.426 45.100 0.050 0.000 0.641 210 G HN 0.514 nan 8.290 nan 0.000 0.530 211 K N -0.962 119.414 120.400 -0.040 0.000 2.847 211 K HA 0.266 4.586 4.320 0.000 0.000 0.251 211 K C 2.429 178.994 176.600 -0.058 0.000 1.299 211 K CA 1.416 57.671 56.287 -0.054 0.000 0.926 211 K CB -1.015 31.418 32.500 -0.112 0.000 1.824 211 K HN 0.431 nan 8.250 nan 0.000 0.388 212 T N -0.862 113.581 114.554 -0.184 0.000 3.037 212 T HA 0.240 4.591 4.350 0.000 0.000 0.252 212 T C 0.343 175.034 174.700 -0.015 0.000 1.073 212 T CA 0.100 62.115 62.100 -0.141 0.000 1.091 212 T CB -0.038 68.666 68.868 -0.273 0.000 0.935 212 T HN -0.118 nan 8.240 nan 0.000 0.488 213 F N 2.266 122.040 119.950 -0.293 0.000 2.375 213 F HA 0.567 5.095 4.527 0.002 0.000 0.361 213 F C -0.160 175.532 175.800 -0.181 0.000 1.117 213 F CA -3.096 54.593 58.000 -0.518 0.000 1.037 213 F CB 0.876 39.103 39.000 -1.288 0.000 1.192 213 F HN 0.019 nan 8.300 nan 0.000 0.452 214 I N 5.228 125.948 120.570 0.249 0.000 2.339 214 I HA 0.329 4.499 4.170 0.000 0.000 0.290 214 I C -0.121 176.176 176.117 0.300 0.000 0.994 214 I CA -0.583 60.827 61.300 0.184 0.000 1.191 214 I CB 1.381 39.397 38.000 0.026 0.000 1.343 214 I HN 0.393 nan 8.210 nan 0.000 0.458 215 M N 6.475 126.212 119.600 0.227 0.000 2.300 215 M HA 0.473 4.953 4.480 0.000 0.000 0.348 215 M C -0.560 175.770 176.300 0.051 0.000 1.151 215 M CA -0.732 54.707 55.300 0.231 0.000 1.046 215 M CB 2.104 34.825 32.600 0.203 0.000 1.647 215 M HN 0.211 nan 8.290 nan 0.000 0.451 216 L N 5.073 126.327 121.223 0.052 0.000 2.334 216 L HA 0.625 4.965 4.340 0.000 0.000 0.273 216 L C -2.048 174.861 176.870 0.065 0.000 1.013 216 L CA -1.606 53.236 54.840 0.004 0.000 0.816 216 L CB 1.673 43.750 42.059 0.029 0.000 1.278 216 L HN 0.371 nan 8.230 nan 0.000 0.431 217 P HA 0.239 nan 4.420 nan 0.000 0.285 217 P C -0.960 176.495 177.300 0.259 0.000 1.259 217 P CA -0.398 62.816 63.100 0.190 0.000 0.794 217 P CB 1.284 33.167 31.700 0.305 0.000 0.940 218 N N 1.895 120.710 118.700 0.192 0.000 2.621 218 N HA 0.335 5.075 4.740 0.000 0.000 0.271 218 N C -0.205 175.406 175.510 0.169 0.000 1.181 218 N CA -0.496 52.646 53.050 0.153 0.000 0.805 218 N CB 0.790 39.273 38.487 -0.007 0.000 1.351 218 N HN 0.277 nan 8.380 nan 0.000 0.539 219 A N 2.018 124.978 122.820 0.232 0.000 2.307 219 A HA 0.190 4.511 4.320 0.000 0.000 0.218 219 A C 1.611 179.405 177.584 0.350 0.000 1.228 219 A CA 0.865 52.988 52.037 0.144 0.000 0.857 219 A CB -0.859 18.203 19.000 0.104 0.000 0.897 219 A HN 0.710 nan 8.150 nan 0.000 0.495 220 N N -0.572 118.345 118.700 0.362 0.000 2.432 220 N HA 0.393 5.133 4.740 0.000 0.000 0.174 220 N C 0.420 176.190 175.510 0.433 0.000 1.037 220 N CA 1.143 54.416 53.050 0.372 0.000 0.892 220 N CB -0.113 38.566 38.487 0.320 0.000 1.049 220 N HN 0.874 nan 8.380 nan 0.000 0.442 221 Y N -5.175 115.288 120.300 0.271 0.000 2.779 221 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 221 Y C 0.213 175.974 175.900 -0.232 0.000 1.252 221 Y CA -0.873 57.156 58.100 -0.118 0.000 1.072 221 Y CB 0.646 39.020 38.460 -0.143 0.000 1.343 221 Y HN 0.563 nan 8.280 nan 0.000 0.450 222 G N -0.489 108.064 108.800 -0.412 0.000 2.362 222 G HA2 0.385 4.345 3.960 0.000 0.000 0.288 222 G HA3 0.385 4.345 3.960 0.000 0.000 0.288 222 G C 0.341 174.990 174.900 -0.419 0.000 1.305 222 G CA -0.192 44.689 45.100 -0.365 0.000 0.910 222 G HN 1.490 nan 8.290 nan 0.000 0.518 223 G N -0.105 108.582 108.800 -0.190 0.000 2.470 223 G HA2 -0.027 3.933 3.960 0.000 0.000 0.220 223 G HA3 -0.027 3.933 3.960 0.000 0.000 0.220 223 G C 1.519 176.333 174.900 -0.143 0.000 1.121 223 G CA 1.816 46.839 45.100 -0.127 0.000 0.766 223 G HN 1.016 nan 8.290 nan 0.000 0.553 224 W N 0.713 121.963 121.300 -0.083 0.000 2.519 224 W HA 0.141 4.801 4.660 0.000 0.000 0.266 224 W C 1.480 177.879 176.519 -0.200 0.000 1.253 224 W CA 0.701 57.975 57.345 -0.119 0.000 1.274 224 W CB -0.490 28.913 29.460 -0.095 0.000 1.114 224 W HN 0.387 nan 8.180 nan 0.000 0.596 225 E N 1.289 120.887 120.200 -1.005 0.000 2.028 225 E HA -0.066 4.284 4.350 0.000 0.000 0.190 225 E C 2.668 178.568 176.600 -1.167 0.000 0.984 225 E CA 1.553 57.302 56.400 -1.085 0.000 0.800 225 E CB -0.662 28.399 29.700 -1.065 0.000 0.758 225 E HN 0.201 nan 8.360 nan 0.000 0.448 226 G N 0.151 108.400 108.800 -0.918 0.000 2.462 226 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 226 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 226 G C 1.447 176.040 174.900 -0.512 0.000 1.121 226 G CA 0.680 45.208 45.100 -0.954 0.000 0.758 226 G HN 0.411 nan 8.290 nan 0.000 0.559 227 G N 0.508 109.100 108.800 -0.346 0.000 2.598 227 G HA2 0.008 3.968 3.960 0.000 0.000 0.215 227 G HA3 0.008 3.968 3.960 0.000 0.000 0.215 227 G C 1.594 176.395 174.900 -0.165 0.000 1.131 227 G CA 0.134 45.128 45.100 -0.176 0.000 0.785 227 G HN 0.448 nan 8.290 nan 0.000 0.539 228 L N -0.222 120.827 121.223 -0.291 0.000 2.275 228 L HA 0.300 4.641 4.340 0.000 0.000 0.215 228 L C 1.232 178.043 176.870 -0.097 0.000 1.119 228 L CA 0.672 55.398 54.840 -0.190 0.000 0.790 228 L CB -0.242 41.653 42.059 -0.274 0.000 0.919 228 L HN 0.303 nan 8.230 nan 0.000 0.443 229 A N -1.316 121.448 122.820 -0.094 0.000 2.594 229 A HA 0.533 4.853 4.320 0.000 0.000 0.296 229 A C -0.389 177.195 177.584 -0.001 0.000 1.056 229 A CA -0.327 51.708 52.037 -0.003 0.000 0.693 229 A CB 0.384 19.425 19.000 0.068 0.000 1.278 229 A HN -0.004 nan 8.150 nan 0.000 0.408 230 E N 0.265 120.465 120.200 0.001 0.000 2.529 230 E HA 0.451 4.801 4.350 0.000 0.000 0.259 230 E C 1.506 178.113 176.600 0.011 0.000 0.966 230 E CA 0.576 56.977 56.400 0.002 0.000 0.937 230 E CB -0.250 29.452 29.700 0.004 0.000 0.923 230 E HN 2.697 nan 8.360 nan 0.000 0.468 231 G N 1.221 110.030 108.800 0.015 0.000 2.283 231 G HA2 -0.365 3.596 3.960 0.000 0.000 0.280 231 G HA3 -0.365 3.596 3.960 0.000 0.000 0.280 231 G C 0.774 175.681 174.900 0.011 0.000 1.029 231 G CA 1.202 46.317 45.100 0.024 0.000 0.840 231 G HN 1.357 nan 8.290 nan 0.000 0.505 232 Y N -0.095 120.099 120.300 -0.177 0.000 2.114 232 Y HA -0.087 4.464 4.550 0.000 0.000 0.282 232 Y C 2.315 178.064 175.900 -0.251 0.000 1.165 232 Y CA 2.637 60.564 58.100 -0.289 0.000 1.148 232 Y CB -0.277 37.871 38.460 -0.521 0.000 0.972 232 Y HN 0.285 nan 8.280 nan 0.000 0.504 233 F N 0.298 120.295 119.950 0.078 0.000 2.502 233 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 233 F C 2.438 178.200 175.800 -0.062 0.000 1.111 233 F CA 1.417 59.410 58.000 -0.010 0.000 1.445 233 F CB -0.994 38.040 39.000 0.057 0.000 1.081 233 F HN 0.085 nan 8.300 nan 0.000 0.558 234 K N 0.874 121.332 120.400 0.097 0.000 2.418 234 K HA -0.003 4.317 4.320 0.000 0.000 0.195 234 K C 0.954 177.540 176.600 -0.024 0.000 1.035 234 K CA 0.456 56.767 56.287 0.040 0.000 1.003 234 K CB -0.774 31.748 32.500 0.037 0.000 0.793 234 K HN 0.220 nan 8.250 nan 0.000 0.494 235 K N 2.240 122.581 120.400 -0.098 0.000 2.219 235 K HA 0.101 4.421 4.320 0.000 0.000 0.258 235 K C -0.256 176.271 176.600 -0.121 0.000 1.008 235 K CA -0.150 56.056 56.287 -0.135 0.000 0.928 235 K CB 0.604 32.965 32.500 -0.233 0.000 0.983 235 K HN 0.626 nan 8.250 nan 0.000 0.484 236 D N 0.222 120.567 120.400 -0.092 0.000 2.411 236 D HA 0.004 4.644 4.640 0.000 0.000 0.251 236 D C 0.591 176.836 176.300 -0.093 0.000 1.201 236 D CA -0.316 53.642 54.000 -0.070 0.000 0.996 236 D CB 0.407 41.181 40.800 -0.044 0.000 1.101 236 D HN 0.376 nan 8.370 nan 0.000 0.504 237 T N -0.226 114.291 114.554 -0.062 0.000 2.699 237 T HA -0.230 4.120 4.350 0.000 0.000 0.268 237 T C 2.108 176.772 174.700 -0.061 0.000 1.036 237 T CA 3.187 65.252 62.100 -0.058 0.000 1.147 237 T CB -0.716 68.134 68.868 -0.029 0.000 0.862 237 T HN 0.652 nan 8.240 nan 0.000 0.446 238 Q N 0.763 120.534 119.800 -0.049 0.000 2.084 238 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 238 Q C 2.674 178.644 176.000 -0.051 0.000 0.978 238 Q CA 1.965 57.744 55.803 -0.039 0.000 0.844 238 Q CB -1.610 27.110 28.738 -0.030 0.000 0.898 238 Q HN 0.676 nan 8.270 nan 0.000 0.426 239 G N 0.010 108.765 108.800 -0.074 0.000 2.422 239 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 239 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 239 G C 1.671 176.497 174.900 -0.124 0.000 1.140 239 G CA 0.940 45.988 45.100 -0.088 0.000 0.775 239 G HN 0.670 nan 8.290 nan 0.000 0.545 240 Q N -0.316 119.366 119.800 -0.198 0.000 2.083 240 Q HA 0.084 4.425 4.340 0.000 0.000 0.198 240 Q C 2.582 178.571 176.000 -0.019 0.000 0.969 240 Q CA 0.650 56.288 55.803 -0.274 0.000 0.838 240 Q CB -0.132 28.342 28.738 -0.440 0.000 0.900 240 Q HN 0.494 nan 8.270 nan 0.000 0.436 241 I N 1.223 121.784 120.570 -0.015 0.000 2.163 241 I HA -0.325 3.845 4.170 0.000 0.000 0.243 241 I C 2.824 178.960 176.117 0.032 0.000 1.085 241 I CA 1.775 63.089 61.300 0.024 0.000 1.347 241 I CB -0.481 37.523 38.000 0.007 0.000 1.044 241 I HN 0.210 nan 8.210 nan 0.000 0.408 242 K N 0.891 121.298 120.400 0.012 0.000 2.148 242 K HA 0.002 4.322 4.320 0.000 0.000 0.204 242 K C 2.227 178.848 176.600 0.036 0.000 1.050 242 K CA 1.350 57.647 56.287 0.016 0.000 0.942 242 K CB -1.189 31.311 32.500 0.000 0.000 0.724 242 K HN 0.473 nan 8.250 nan 0.000 0.446 243 A N 1.430 124.285 122.820 0.058 0.000 1.877 243 A HA -0.170 4.150 4.320 0.000 0.000 0.216 243 A C 2.483 180.132 177.584 0.109 0.000 1.186 243 A CA 1.708 53.809 52.037 0.107 0.000 0.620 243 A CB -0.355 18.779 19.000 0.224 0.000 0.822 243 A HN 0.593 nan 8.150 nan 0.000 0.443 244 R N -0.551 120.030 120.500 0.135 0.000 2.073 244 R HA -0.037 4.303 4.340 0.000 0.000 0.234 244 R C 2.083 178.423 176.300 0.067 0.000 1.134 244 R CA 1.561 57.725 56.100 0.106 0.000 0.952 244 R CB -0.546 29.828 30.300 0.123 0.000 0.850 244 R HN 0.497 nan 8.270 nan 0.000 0.433 245 L N 0.602 121.857 121.223 0.054 0.000 2.093 245 L HA -0.161 4.179 4.340 0.000 0.000 0.208 245 L C 1.590 178.476 176.870 0.028 0.000 1.085 245 L CA 0.962 55.823 54.840 0.036 0.000 0.755 245 L CB -0.380 41.695 42.059 0.027 0.000 0.904 245 L HN 0.143 nan 8.230 nan 0.000 0.435 246 D N 0.251 120.668 120.400 0.029 0.000 2.219 246 D HA -0.097 4.543 4.640 0.000 0.000 0.205 246 D C 2.138 178.450 176.300 0.021 0.000 0.970 246 D CA 1.235 55.248 54.000 0.022 0.000 0.851 246 D CB 0.145 40.957 40.800 0.021 0.000 0.943 246 D HN 0.291 nan 8.370 nan 0.000 0.488 247 A N 0.379 123.215 122.820 0.027 0.000 2.067 247 A HA 0.027 4.347 4.320 0.000 0.000 0.217 247 A C 1.215 178.809 177.584 0.016 0.000 1.156 247 A CA 0.044 52.093 52.037 0.020 0.000 0.683 247 A CB -0.036 18.979 19.000 0.024 0.000 0.808 247 A HN 0.044 nan 8.150 nan 0.000 0.455 248 V N 1.612 121.538 119.914 0.019 0.000 2.617 248 V HA -0.027 4.093 4.120 0.000 0.000 0.304 248 V C 0.123 176.225 176.094 0.014 0.000 1.040 248 V CA 0.496 62.804 62.300 0.014 0.000 1.149 248 V CB 0.476 32.310 31.823 0.018 0.000 0.914 248 V HN 0.613 nan 8.190 nan 0.000 0.487 249 Q N 3.548 123.356 119.800 0.012 0.000 2.314 249 Q HA 0.698 5.038 4.340 0.000 0.000 0.259 249 Q C -0.307 175.716 176.000 0.038 0.000 0.951 249 Q CA -0.291 55.524 55.803 0.020 0.000 0.909 249 Q CB 1.840 30.585 28.738 0.012 0.000 1.236 249 Q HN 0.880 nan 8.270 nan 0.000 0.444 250 A N 2.213 125.065 122.820 0.053 0.000 2.365 250 A HA 0.463 4.783 4.320 0.000 0.000 0.318 250 A C -1.575 176.098 177.584 0.147 0.000 1.091 250 A CA -0.653 51.437 52.037 0.088 0.000 0.763 250 A CB 0.686 19.717 19.000 0.051 0.000 1.248 250 A HN 0.796 nan 8.150 nan 0.000 0.442 251 W N 3.006 124.296 121.300 -0.017 0.000 2.223 251 W HA 0.234 4.895 4.660 0.001 0.000 0.334 251 W C 0.436 176.947 176.519 -0.012 0.000 1.334 251 W CA 0.521 57.857 57.345 -0.015 0.000 1.246 251 W CB 0.564 30.014 29.460 -0.016 0.000 1.184 251 W HN 0.853 nan 8.180 nan 0.000 0.563 252 D N 2.259 122.504 120.400 -0.259 0.000 2.347 252 D HA 0.078 4.718 4.640 0.000 0.000 0.215 252 D C 1.705 177.562 176.300 -0.738 0.000 0.976 252 D CA 0.943 54.720 54.000 -0.372 0.000 0.884 252 D CB -0.305 40.382 40.800 -0.189 0.000 0.915 252 D HN 0.782 nan 8.370 nan 0.000 0.526 253 G N -1.301 106.457 108.800 -1.737 0.000 2.175 253 G HA2 -0.129 3.831 3.960 0.000 0.000 0.244 253 G HA3 -0.129 3.831 3.960 0.000 0.000 0.244 253 G C 0.497 174.790 174.900 -1.011 0.000 0.982 253 G CA 0.507 44.449 45.100 -1.931 0.000 0.641 253 G HN 0.841 nan 8.290 nan 0.000 0.527 254 K N -0.287 119.793 120.400 -0.533 0.000 2.280 254 K HA 0.982 5.302 4.320 0.000 0.000 0.234 254 K C 0.279 177.009 176.600 0.217 0.000 1.028 254 K CA -0.121 56.120 56.287 -0.078 0.000 0.882 254 K CB 0.844 33.298 32.500 -0.077 0.000 1.194 254 K HN 0.647 nan 8.250 nan 0.000 0.458 255 L N 0.000 121.321 121.223 0.164 0.000 2.949 255 L HA 0.000 4.340 4.340 0.000 0.000 0.249 255 L CA 0.000 54.943 54.840 0.171 0.000 0.813 255 L CB 0.000 42.134 42.059 0.126 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502