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 1t3f_1_B DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEL KKPGSSVKVS cKASGYIFTS SWINWVKQAP GQGLEWIGRI DATA SEQUENCE DPSDGEVHYN QDFKDKATLT VDKSTNTAYM ELSSLRSEDT AVYYcARGFL DATA SEQUENCE PWFADWGQGT LVTVSSASTK GPSVFPLAPS SKSTSGGTAA LGcLVKDYFP DATA SEQUENCE EPVTVSWNSG ALTSGVHTFP AVLQSSGLYS LSSVVTVPSS SLGTQTYIcN DATA SEQUENCE VNHKPSNTKV DKKVEPKSC 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.178 176.094 0.140 0.000 1.182 2 V CA 0.000 62.400 62.300 0.167 0.000 1.235 2 V CB 0.000 31.897 31.823 0.123 0.000 1.184 3 Q N 3.697 123.587 119.800 0.151 0.000 2.323 3 Q HA 0.764 5.104 4.340 0.000 0.000 0.271 3 Q C -1.864 174.210 176.000 0.123 0.000 1.048 3 Q CA -0.754 55.117 55.803 0.113 0.000 0.792 3 Q CB 2.330 31.112 28.738 0.073 0.000 1.280 3 Q HN 0.761 nan 8.270 nan 0.000 0.441 4 L N 3.833 125.118 121.223 0.103 0.000 2.298 4 L HA 0.554 4.894 4.340 0.000 0.000 0.284 4 L C -0.946 175.951 176.870 0.045 0.000 1.013 4 L CA -0.911 53.970 54.840 0.068 0.000 0.824 4 L CB 1.696 43.784 42.059 0.048 0.000 1.221 4 L HN 0.371 nan 8.230 nan 0.000 0.418 5 V N 3.855 123.778 119.914 0.015 0.000 2.378 5 V HA 0.330 4.450 4.120 0.000 0.000 0.288 5 V C -0.056 176.043 176.094 0.008 0.000 1.016 5 V CA -0.587 61.723 62.300 0.017 0.000 0.840 5 V CB 1.632 33.457 31.823 0.004 0.000 0.994 5 V HN 0.754 nan 8.190 nan 0.000 0.431 6 Q N 1.912 121.731 119.800 0.032 0.000 2.193 6 Q HA 0.543 4.883 4.340 0.000 0.000 0.246 6 Q C 0.326 176.356 176.000 0.050 0.000 0.959 6 Q CA -0.582 55.252 55.803 0.050 0.000 0.904 6 Q CB 1.882 30.668 28.738 0.079 0.000 1.238 6 Q HN 0.859 nan 8.270 nan 0.000 0.469 7 S N -0.224 115.515 115.700 0.066 0.000 2.596 7 S HA 0.374 4.844 4.470 0.000 0.000 0.260 7 S C 0.507 175.138 174.600 0.053 0.000 1.336 7 S CA -0.580 57.655 58.200 0.057 0.000 0.993 7 S CB 0.501 63.744 63.200 0.071 0.000 0.923 7 S HN 0.705 nan 8.310 nan 0.000 0.567 8 G N -0.336 108.488 108.800 0.040 0.000 2.651 8 G HA2 0.508 4.468 3.960 0.000 0.000 0.260 8 G HA3 0.508 4.468 3.960 0.000 0.000 0.260 8 G C 0.184 175.104 174.900 0.034 0.000 1.216 8 G CA -0.543 44.575 45.100 0.030 0.000 0.913 8 G HN 1.215 nan 8.290 nan 0.000 0.535 9 A N 0.080 122.915 122.820 0.025 0.000 2.531 9 A HA 0.418 4.738 4.320 0.000 0.000 0.236 9 A C 0.373 177.975 177.584 0.030 0.000 1.062 9 A CA 0.256 52.310 52.037 0.028 0.000 0.760 9 A CB 0.152 19.159 19.000 0.011 0.000 0.995 9 A HN 0.556 nan 8.150 nan 0.000 0.501 10 E N 0.822 121.047 120.200 0.043 0.000 2.199 10 E HA 0.459 4.810 4.350 0.000 0.000 0.269 10 E C -1.556 175.079 176.600 0.059 0.000 0.899 10 E CA -0.788 55.639 56.400 0.044 0.000 0.772 10 E CB 2.125 31.849 29.700 0.041 0.000 1.155 10 E HN 0.439 nan 8.360 nan 0.000 0.408 11 L N 3.324 124.584 121.223 0.063 0.000 2.319 11 L HA 0.384 4.724 4.340 0.000 0.000 0.281 11 L C -1.146 175.786 176.870 0.104 0.000 1.005 11 L CA -0.375 54.525 54.840 0.100 0.000 0.828 11 L CB 0.638 42.755 42.059 0.098 0.000 1.227 11 L HN 0.244 nan 8.230 nan 0.000 0.415 12 K N 4.209 124.677 120.400 0.113 0.000 2.426 12 K HA 0.510 4.830 4.320 0.000 0.000 0.251 12 K C -0.905 175.745 176.600 0.084 0.000 0.941 12 K CA -0.831 55.506 56.287 0.082 0.000 0.808 12 K CB 2.245 34.779 32.500 0.056 0.000 1.265 12 K HN 0.462 nan 8.250 nan 0.000 0.432 13 K N 1.793 122.227 120.400 0.056 0.000 2.118 13 K HA 0.355 4.675 4.320 0.000 0.000 0.264 13 K C -2.316 174.300 176.600 0.027 0.000 1.000 13 K CA -1.792 54.517 56.287 0.038 0.000 0.929 13 K CB 0.372 32.886 32.500 0.023 0.000 1.021 13 K HN 0.232 nan 8.250 nan 0.000 0.463 14 P HA -0.038 nan 4.420 nan 0.000 0.267 14 P C 0.587 177.890 177.300 0.005 0.000 1.200 14 P CA 0.590 63.697 63.100 0.012 0.000 0.772 14 P CB 0.617 32.319 31.700 0.004 0.000 0.855 15 G N 1.144 109.945 108.800 0.002 0.000 2.299 15 G HA2 -0.257 3.703 3.960 0.000 0.000 0.237 15 G HA3 -0.257 3.703 3.960 0.000 0.000 0.237 15 G C 0.531 175.427 174.900 -0.006 0.000 1.027 15 G CA 0.391 45.489 45.100 -0.005 0.000 0.619 15 G HN 0.848 nan 8.290 nan 0.000 0.513 16 S N 0.186 115.885 115.700 -0.002 0.000 2.626 16 S HA 0.721 5.191 4.470 0.000 0.000 0.257 16 S C 0.417 175.010 174.600 -0.013 0.000 1.288 16 S CA 0.844 59.041 58.200 -0.005 0.000 0.980 16 S CB 1.632 64.835 63.200 0.004 0.000 0.975 16 S HN 2.056 nan 8.310 nan 0.000 0.577 17 S N -0.997 114.691 115.700 -0.021 0.000 2.599 17 S HA 0.793 5.263 4.470 0.000 0.000 0.294 17 S C -0.933 173.643 174.600 -0.040 0.000 1.094 17 S CA -0.752 57.426 58.200 -0.036 0.000 0.931 17 S CB 1.399 64.572 63.200 -0.045 0.000 1.093 17 S HN 1.298 nan 8.310 nan 0.000 0.488 18 V N 0.711 120.588 119.914 -0.062 0.000 2.925 18 V HA 0.739 4.859 4.120 0.000 0.000 0.311 18 V C -1.497 174.541 176.094 -0.093 0.000 1.104 18 V CA -0.751 61.510 62.300 -0.064 0.000 0.954 18 V CB 2.186 33.974 31.823 -0.060 0.000 1.022 18 V HN 1.100 nan 8.190 nan 0.000 0.427 19 K N 4.239 124.601 120.400 -0.064 0.000 2.450 19 K HA 0.744 5.064 4.320 0.000 0.000 0.257 19 K C -1.747 174.860 176.600 0.011 0.000 0.953 19 K CA -0.450 55.806 56.287 -0.052 0.000 0.844 19 K CB 1.928 34.400 32.500 -0.047 0.000 1.103 19 K HN 0.539 nan 8.250 nan 0.000 0.429 20 V N 3.219 123.121 119.914 -0.020 0.000 2.547 20 V HA 0.418 4.538 4.120 0.000 0.000 0.299 20 V C -0.248 175.939 176.094 0.156 0.000 1.040 20 V CA -0.498 61.826 62.300 0.040 0.000 0.913 20 V CB 1.740 33.535 31.823 -0.047 0.000 0.992 20 V HN 0.965 nan 8.190 nan 0.000 0.449 21 S N 2.975 118.781 115.700 0.176 0.000 2.607 21 S HA 0.693 5.163 4.470 0.000 0.000 0.303 21 S C -0.707 173.952 174.600 0.099 0.000 1.086 21 S CA -0.749 57.478 58.200 0.044 0.000 0.995 21 S CB 1.829 64.978 63.200 -0.085 0.000 1.084 21 S HN 0.966 nan 8.310 nan 0.000 0.507 22 c N 2.795 121.383 118.600 -0.021 0.000 2.781 22 c HA 0.601 5.172 4.570 0.000 0.000 0.348 22 c C -0.745 173.271 174.090 -0.124 0.000 1.051 22 c CA -0.541 55.764 56.329 -0.040 0.000 1.347 22 c CB -0.177 42.264 42.510 -0.116 0.000 1.846 22 c HN 1.055 nan 8.230 nan 0.000 0.473 23 K N 4.554 124.877 120.400 -0.129 0.000 2.213 23 K HA 0.741 5.061 4.320 0.000 0.000 0.270 23 K C -0.207 176.305 176.600 -0.148 0.000 1.002 23 K CA -0.036 56.132 56.287 -0.198 0.000 0.868 23 K CB 1.459 33.857 32.500 -0.169 0.000 1.093 23 K HN 0.840 nan 8.250 nan 0.000 0.454 24 A N 2.947 125.622 122.820 -0.242 0.000 2.305 24 A HA 0.561 4.881 4.320 0.000 0.000 0.322 24 A C -0.845 176.631 177.584 -0.180 0.000 1.187 24 A CA -0.521 51.452 52.037 -0.107 0.000 0.825 24 A CB 1.294 20.293 19.000 -0.002 0.000 1.164 24 A HN 0.664 nan 8.150 nan 0.000 0.498 25 S N -0.447 115.234 115.700 -0.033 0.000 2.569 25 S HA 0.705 5.175 4.470 0.000 0.000 0.280 25 S C 0.632 175.280 174.600 0.079 0.000 1.111 25 S CA 0.330 58.507 58.200 -0.038 0.000 0.887 25 S CB 1.747 64.943 63.200 -0.006 0.000 1.095 25 S HN 2.339 nan 8.310 nan 0.000 0.476 26 G N 1.012 109.836 108.800 0.041 0.000 2.157 26 G HA2 -0.194 3.766 3.960 0.000 0.000 0.248 26 G HA3 -0.194 3.766 3.960 0.000 0.000 0.248 26 G C -0.385 174.645 174.900 0.218 0.000 0.979 26 G CA 0.929 46.100 45.100 0.118 0.000 0.650 26 G HN 1.367 nan 8.290 nan 0.000 0.529 27 Y N -2.073 118.245 120.300 0.029 0.000 2.725 27 Y HA 0.728 5.278 4.550 -0.000 0.000 0.333 27 Y C -0.378 175.553 175.900 0.052 0.000 1.242 27 Y CA -2.509 55.607 58.100 0.027 0.000 1.059 27 Y CB 0.641 39.115 38.460 0.023 0.000 1.306 27 Y HN 0.123 nan 8.280 nan 0.000 0.454 28 I N 3.631 124.206 120.570 0.007 0.000 2.406 28 I HA 0.021 4.191 4.170 0.000 0.000 0.293 28 I C 0.756 176.801 176.117 -0.119 0.000 1.101 28 I CA 0.147 61.414 61.300 -0.055 0.000 1.334 28 I CB 0.223 38.240 38.000 0.028 0.000 1.421 28 I HN 0.740 nan 8.210 nan 0.000 0.513 29 F N 5.528 125.214 119.950 -0.440 0.000 2.154 29 F HA -0.269 4.258 4.527 -0.000 0.000 0.301 29 F C 2.533 178.265 175.800 -0.114 0.000 1.087 29 F CA 2.219 59.983 58.000 -0.394 0.000 1.274 29 F CB -0.323 38.500 39.000 -0.296 0.000 1.009 29 F HN 0.558 nan 8.300 nan 0.000 0.485 30 T N -2.721 111.759 114.554 -0.124 0.000 3.194 30 T HA 0.022 4.372 4.350 0.000 0.000 0.251 30 T C 1.696 176.309 174.700 -0.144 0.000 1.132 30 T CA 0.592 62.559 62.100 -0.222 0.000 1.028 30 T CB -0.804 67.984 68.868 -0.134 0.000 0.976 30 T HN 0.342 nan 8.240 nan 0.000 0.535 31 S N -0.319 115.367 115.700 -0.024 0.000 2.556 31 S HA 0.378 4.848 4.470 0.000 0.000 0.216 31 S C 0.464 175.115 174.600 0.085 0.000 0.970 31 S CA -0.617 57.604 58.200 0.034 0.000 0.912 31 S CB 0.115 63.364 63.200 0.081 0.000 0.790 31 S HN 0.295 nan 8.310 nan 0.000 0.504 32 S N 0.473 116.234 115.700 0.100 0.000 2.546 32 S HA 0.556 5.026 4.470 0.000 0.000 0.274 32 S C -1.380 173.257 174.600 0.063 0.000 1.121 32 S CA -0.906 57.402 58.200 0.180 0.000 0.887 32 S CB 0.585 63.947 63.200 0.270 0.000 1.094 32 S HN 0.489 nan 8.310 nan 0.000 0.474 33 W N 2.096 123.383 121.300 -0.022 0.000 2.150 33 W HA 0.432 5.092 4.660 -0.000 0.000 0.341 33 W C -0.047 176.426 176.519 -0.076 0.000 1.276 33 W CA -0.507 56.805 57.345 -0.055 0.000 1.238 33 W CB 0.280 29.733 29.460 -0.012 0.000 1.128 33 W HN 0.279 nan 8.180 nan 0.000 0.581 34 I N 3.547 124.186 120.570 0.115 0.000 2.354 34 I HA 0.186 4.356 4.170 0.000 0.000 0.292 34 I C -0.025 176.071 176.117 -0.034 0.000 0.989 34 I CA -0.988 60.290 61.300 -0.036 0.000 1.188 34 I CB 0.219 38.193 38.000 -0.044 0.000 1.342 34 I HN 0.422 nan 8.210 nan 0.000 0.457 35 N N 5.125 123.669 118.700 -0.259 0.000 2.466 35 N HA 0.426 5.166 4.740 0.000 0.000 0.294 35 N C -1.379 173.793 175.510 -0.565 0.000 1.129 35 N CA -0.431 52.470 53.050 -0.249 0.000 0.931 35 N CB 2.093 40.396 38.487 -0.307 0.000 1.193 35 N HN 0.402 nan 8.380 nan 0.000 0.500 36 W N 0.644 121.747 121.300 -0.329 0.000 2.702 36 W HA 0.541 5.202 4.660 0.000 0.000 0.331 36 W C -0.603 175.748 176.519 -0.279 0.000 1.049 36 W CA -0.574 56.614 57.345 -0.262 0.000 1.230 36 W CB 1.419 30.742 29.460 -0.229 0.000 1.408 36 W HN -0.018 nan 8.180 nan 0.000 0.492 37 V N 3.008 123.010 119.914 0.147 0.000 2.709 37 V HA 0.418 4.538 4.120 0.000 0.000 0.308 37 V C -0.480 175.760 176.094 0.243 0.000 1.062 37 V CA -1.568 60.842 62.300 0.183 0.000 0.901 37 V CB 1.845 33.832 31.823 0.272 0.000 1.003 37 V HN 0.430 nan 8.190 nan 0.000 0.425 38 K N 3.350 123.822 120.400 0.119 0.000 2.182 38 K HA 0.618 4.938 4.320 0.000 0.000 0.262 38 K C -0.761 175.855 176.600 0.027 0.000 0.957 38 K CA -0.554 55.681 56.287 -0.088 0.000 0.842 38 K CB 1.545 34.010 32.500 -0.059 0.000 1.099 38 K HN 0.769 nan 8.250 nan 0.000 0.438 39 Q N 3.373 123.140 119.800 -0.055 0.000 2.490 39 Q HA 0.370 4.710 4.340 0.000 0.000 0.255 39 Q C -1.362 174.622 176.000 -0.026 0.000 0.997 39 Q CA -0.573 55.260 55.803 0.050 0.000 0.709 39 Q CB 1.565 30.419 28.738 0.195 0.000 1.255 39 Q HN 0.777 nan 8.270 nan 0.000 0.486 40 A N 4.518 127.338 122.820 -0.001 0.000 2.425 40 A HA 0.471 4.791 4.320 0.000 0.000 0.242 40 A C -2.328 175.278 177.584 0.036 0.000 1.077 40 A CA -1.027 51.017 52.037 0.011 0.000 0.781 40 A CB -0.100 18.927 19.000 0.044 0.000 1.020 40 A HN 0.586 nan 8.150 nan 0.000 0.494 41 P HA 0.260 nan 4.420 nan 0.000 0.268 41 P C 0.981 178.315 177.300 0.057 0.000 1.204 41 P CA 1.711 64.844 63.100 0.055 0.000 0.768 41 P CB 0.642 32.383 31.700 0.069 0.000 0.842 42 G N 1.348 110.181 108.800 0.056 0.000 2.175 42 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 42 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 42 G C 0.135 175.065 174.900 0.050 0.000 0.979 42 G CA 0.143 45.275 45.100 0.052 0.000 0.663 42 G HN 0.604 nan 8.290 nan 0.000 0.533 43 Q N -0.778 119.054 119.800 0.054 0.000 2.712 43 Q HA 0.657 4.997 4.340 0.000 0.000 0.267 43 Q C 0.890 176.929 176.000 0.065 0.000 1.062 43 Q CA -0.634 55.204 55.803 0.058 0.000 0.888 43 Q CB 1.133 29.908 28.738 0.063 0.000 1.374 43 Q HN 0.339 nan 8.270 nan 0.000 0.498 44 G N -0.016 108.828 108.800 0.074 0.000 2.543 44 G HA2 0.548 4.508 3.960 0.000 0.000 0.267 44 G HA3 0.548 4.508 3.960 0.000 0.000 0.267 44 G C -0.730 174.239 174.900 0.115 0.000 1.406 44 G CA -0.780 44.370 45.100 0.083 0.000 1.048 44 G HN 0.319 nan 8.290 nan 0.000 0.548 45 L N -0.018 121.289 121.223 0.139 0.000 2.295 45 L HA 0.492 4.832 4.340 0.000 0.000 0.285 45 L C -0.034 176.971 176.870 0.226 0.000 1.035 45 L CA -0.354 54.604 54.840 0.196 0.000 0.806 45 L CB 1.711 43.906 42.059 0.226 0.000 1.214 45 L HN 0.516 nan 8.230 nan 0.000 0.426 46 E N 2.277 122.626 120.200 0.248 0.000 2.191 46 E HA 0.169 4.519 4.350 0.000 0.000 0.263 46 E C -1.618 175.162 176.600 0.300 0.000 0.881 46 E CA -0.783 55.792 56.400 0.292 0.000 0.757 46 E CB 1.509 31.401 29.700 0.319 0.000 1.147 46 E HN 0.487 nan 8.360 nan 0.000 0.414 47 W N 6.421 127.816 121.300 0.158 0.000 2.266 47 W HA 0.257 4.917 4.660 0.000 0.000 0.317 47 W C -0.113 176.422 176.519 0.026 0.000 1.310 47 W CA -0.106 57.302 57.345 0.105 0.000 1.207 47 W CB 0.548 30.094 29.460 0.144 0.000 1.199 47 W HN 0.653 nan 8.180 nan 0.000 0.544 48 I N 4.401 124.523 120.570 -0.747 0.000 2.810 48 I HA 0.375 4.545 4.170 0.000 0.000 0.262 48 I C 1.350 176.845 176.117 -1.036 0.000 1.131 48 I CA 0.794 61.538 61.300 -0.927 0.000 1.453 48 I CB -0.230 37.289 38.000 -0.803 0.000 1.161 48 I HN 0.592 nan 8.210 nan 0.000 0.444 49 G N 1.070 108.861 108.800 -1.681 0.000 2.320 49 G HA2 0.395 4.355 3.960 0.000 0.000 0.297 49 G HA3 0.395 4.355 3.960 0.000 0.000 0.297 49 G C -1.600 172.961 174.900 -0.565 0.000 1.344 49 G CA -0.898 43.405 45.100 -1.329 0.000 0.851 49 G HN 0.226 nan 8.290 nan 0.000 0.567 50 R N -1.182 119.265 120.500 -0.089 0.000 2.739 50 R HA 0.863 5.203 4.340 0.000 0.000 0.271 50 R C -1.597 174.853 176.300 0.249 0.000 1.010 50 R CA -1.051 55.188 56.100 0.232 0.000 0.897 50 R CB 2.193 32.765 30.300 0.454 0.000 1.236 50 R HN 0.930 nan 8.270 nan 0.000 0.466 51 I N 0.865 121.635 120.570 0.333 0.000 2.722 51 I HA 0.297 4.467 4.170 0.000 0.000 0.295 51 I C -1.549 174.459 176.117 -0.181 0.000 1.161 51 I CA -0.825 60.533 61.300 0.097 0.000 1.032 51 I CB 2.551 40.560 38.000 0.016 0.000 1.244 51 I HN 0.747 nan 8.210 nan 0.000 0.421 52 D N 8.172 128.119 120.400 -0.755 0.000 2.359 52 D HA 0.357 4.997 4.640 0.000 0.000 0.230 52 D C -2.016 173.899 176.300 -0.642 0.000 1.118 52 D CA -2.312 50.970 54.000 -1.197 0.000 0.844 52 D CB 2.083 41.874 40.800 -1.681 0.000 1.059 52 D HN 0.220 nan 8.370 nan 0.000 0.493 53 P HA -0.107 nan 4.420 nan 0.000 0.219 53 P C 1.167 178.258 177.300 -0.349 0.000 1.146 53 P CA 0.825 63.606 63.100 -0.532 0.000 0.808 53 P CB 0.331 31.384 31.700 -1.077 0.000 0.779 54 S N 0.204 115.689 115.700 -0.358 0.000 2.370 54 S HA -0.172 4.298 4.470 0.000 0.000 0.226 54 S C 1.302 175.802 174.600 -0.167 0.000 1.033 54 S CA 1.907 59.971 58.200 -0.227 0.000 1.011 54 S CB -0.781 62.290 63.200 -0.215 0.000 0.852 54 S HN 0.411 nan 8.310 nan 0.000 0.457 55 D N -2.227 118.054 120.400 -0.200 0.000 2.497 55 D HA 0.262 4.903 4.640 0.000 0.000 0.256 55 D C 0.983 177.208 176.300 -0.126 0.000 1.273 55 D CA 0.581 54.501 54.000 -0.133 0.000 0.812 55 D CB -0.401 40.332 40.800 -0.112 0.000 1.190 55 D HN 0.401 nan 8.370 nan 0.000 0.524 56 G N 1.039 109.733 108.800 -0.177 0.000 2.157 56 G HA2 -0.319 3.641 3.960 0.000 0.000 0.248 56 G HA3 -0.319 3.641 3.960 0.000 0.000 0.248 56 G C -0.042 174.772 174.900 -0.143 0.000 0.979 56 G CA 0.173 45.194 45.100 -0.131 0.000 0.650 56 G HN 0.595 nan 8.290 nan 0.000 0.529 57 E N 0.221 120.298 120.200 -0.205 0.000 2.480 57 E HA 0.374 4.724 4.350 0.000 0.000 0.258 57 E C -0.155 176.328 176.600 -0.195 0.000 0.984 57 E CA 0.125 56.427 56.400 -0.164 0.000 0.930 57 E CB 0.849 30.482 29.700 -0.113 0.000 0.936 57 E HN 0.542 nan 8.360 nan 0.000 0.466 58 V N 6.236 126.023 119.914 -0.210 0.000 2.735 58 V HA 0.383 4.503 4.120 0.000 0.000 0.310 58 V C -1.533 174.329 176.094 -0.386 0.000 1.061 58 V CA -0.620 61.523 62.300 -0.260 0.000 0.913 58 V CB 1.930 33.616 31.823 -0.229 0.000 1.005 58 V HN 0.766 nan 8.190 nan 0.000 0.428 59 H N 5.110 124.137 119.070 -0.071 0.000 2.679 59 H HA 0.546 5.102 4.556 0.000 0.000 0.360 59 H C -1.659 173.545 175.328 -0.205 0.000 1.105 59 H CA -0.409 55.632 56.048 -0.013 0.000 1.196 59 H CB 1.701 31.551 29.762 0.147 0.000 1.636 59 H HN 0.651 nan 8.280 nan 0.000 0.531 60 Y N 0.583 121.038 120.300 0.258 0.000 2.429 60 Y HA 0.109 4.660 4.550 0.000 0.000 0.342 60 Y C 0.888 176.912 175.900 0.208 0.000 1.004 60 Y CA -0.909 57.248 58.100 0.096 0.000 1.075 60 Y CB 1.272 39.787 38.460 0.092 0.000 1.214 60 Y HN 0.541 nan 8.280 nan 0.000 0.455 61 N N 2.516 121.395 118.700 0.299 0.000 2.411 61 N HA -0.086 4.654 4.740 0.000 0.000 0.261 61 N C 0.767 176.506 175.510 0.382 0.000 1.248 61 N CA 0.470 53.787 53.050 0.445 0.000 0.885 61 N CB 0.890 39.661 38.487 0.473 0.000 1.062 61 N HN 0.668 nan 8.380 nan 0.000 0.471 62 Q N 2.096 122.072 119.800 0.292 0.000 2.291 62 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 62 Q C 0.343 176.417 176.000 0.124 0.000 0.970 62 Q CA 0.959 56.875 55.803 0.189 0.000 0.876 62 Q CB 0.034 28.857 28.738 0.141 0.000 0.935 62 Q HN 0.642 nan 8.270 nan 0.000 0.455 63 D N -0.635 119.845 120.400 0.134 0.000 2.309 63 D HA -0.107 4.533 4.640 0.000 0.000 0.212 63 D C 0.517 176.676 176.300 -0.235 0.000 0.968 63 D CA 0.756 54.731 54.000 -0.042 0.000 0.882 63 D CB -0.074 40.687 40.800 -0.065 0.000 0.918 63 D HN 0.247 nan 8.370 nan 0.000 0.503 64 F N -0.080 119.896 119.950 0.044 0.000 2.654 64 F HA 0.160 4.687 4.527 0.000 0.000 0.303 64 F C 1.840 177.579 175.800 -0.102 0.000 1.099 64 F CA -0.425 57.576 58.000 0.001 0.000 1.270 64 F CB 0.344 39.367 39.000 0.038 0.000 1.024 64 F HN -0.132 nan 8.300 nan 0.000 0.548 65 K N -0.291 120.111 120.400 0.003 0.000 2.097 65 K HA -0.130 4.190 4.320 0.000 0.000 0.206 65 K C 0.357 176.842 176.600 -0.193 0.000 1.049 65 K CA 1.973 58.164 56.287 -0.160 0.000 0.933 65 K CB -0.196 32.263 32.500 -0.068 0.000 0.717 65 K HN 0.088 nan 8.250 nan 0.000 0.442 66 D N 0.085 120.418 120.400 -0.111 0.000 2.388 66 D HA 0.031 4.671 4.640 0.000 0.000 0.221 66 D C 0.995 177.247 176.300 -0.079 0.000 1.133 66 D CA 0.339 54.280 54.000 -0.098 0.000 0.831 66 D CB 0.960 41.718 40.800 -0.071 0.000 0.962 66 D HN 0.193 nan 8.370 nan 0.000 0.502 67 K N 0.844 121.208 120.400 -0.059 0.000 2.353 67 K HA 0.276 4.596 4.320 0.000 0.000 0.206 67 K C 0.021 176.616 176.600 -0.009 0.000 1.191 67 K CA 0.328 56.612 56.287 -0.005 0.000 0.897 67 K CB 0.588 33.126 32.500 0.063 0.000 1.283 67 K HN -0.057 nan 8.250 nan 0.000 0.477 68 A N 0.276 123.095 122.820 -0.002 0.000 2.337 68 A HA 0.689 5.009 4.320 0.000 0.000 0.329 68 A C -1.081 176.446 177.584 -0.094 0.000 1.146 68 A CA -0.492 51.520 52.037 -0.042 0.000 0.800 68 A CB 1.300 20.311 19.000 0.018 0.000 1.220 68 A HN 0.183 nan 8.150 nan 0.000 0.472 69 T N 2.972 117.492 114.554 -0.058 0.000 2.890 69 T HA 0.488 4.838 4.350 0.000 0.000 0.295 69 T C -0.594 174.114 174.700 0.013 0.000 0.993 69 T CA -0.194 61.925 62.100 0.031 0.000 0.979 69 T CB 0.529 69.377 68.868 -0.033 0.000 0.967 69 T HN 0.470 nan 8.240 nan 0.000 0.441 70 L N 4.194 125.490 121.223 0.122 0.000 2.289 70 L HA 0.688 5.028 4.340 0.000 0.000 0.285 70 L C 0.763 177.664 176.870 0.052 0.000 1.049 70 L CA -0.657 54.170 54.840 -0.021 0.000 0.804 70 L CB 1.300 43.311 42.059 -0.080 0.000 1.195 70 L HN 0.761 nan 8.230 nan 0.000 0.428 71 T N -0.011 114.599 114.554 0.092 0.000 2.838 71 T HA 0.814 5.164 4.350 0.000 0.000 0.292 71 T C -0.620 174.228 174.700 0.246 0.000 1.113 71 T CA -0.774 61.406 62.100 0.134 0.000 1.008 71 T CB 2.376 71.301 68.868 0.095 0.000 1.259 71 T HN 0.203 nan 8.240 nan 0.000 0.520 72 V N 0.651 120.701 119.914 0.228 0.000 2.971 72 V HA 0.577 4.697 4.120 0.000 0.000 0.309 72 V C -1.513 174.747 176.094 0.277 0.000 1.130 72 V CA -0.810 61.664 62.300 0.290 0.000 0.964 72 V CB 2.203 34.132 31.823 0.176 0.000 1.029 72 V HN 1.102 nan 8.190 nan 0.000 0.427 73 D N 2.655 123.256 120.400 0.334 0.000 2.462 73 D HA 0.298 4.938 4.640 0.000 0.000 0.249 73 D C 1.024 177.455 176.300 0.218 0.000 1.117 73 D CA -0.494 53.648 54.000 0.238 0.000 0.900 73 D CB 1.362 42.319 40.800 0.262 0.000 1.039 73 D HN 0.680 nan 8.370 nan 0.000 0.516 74 K N 0.876 121.411 120.400 0.225 0.000 2.209 74 K HA -0.150 4.170 4.320 0.000 0.000 0.204 74 K C 1.565 178.238 176.600 0.122 0.000 1.048 74 K CA 1.182 57.639 56.287 0.284 0.000 0.940 74 K CB -0.164 32.449 32.500 0.188 0.000 0.729 74 K HN 0.223 nan 8.250 nan 0.000 0.451 75 S N 1.188 116.927 115.700 0.065 0.000 2.419 75 S HA -0.134 4.336 4.470 0.000 0.000 0.233 75 S C 1.872 176.456 174.600 -0.026 0.000 1.016 75 S CA 1.359 59.569 58.200 0.017 0.000 0.974 75 S CB -0.728 62.483 63.200 0.019 0.000 0.786 75 S HN 0.555 nan 8.310 nan 0.000 0.492 76 T N -2.521 112.004 114.554 -0.048 0.000 3.129 76 T HA 0.349 4.699 4.350 0.000 0.000 0.267 76 T C 0.186 174.721 174.700 -0.275 0.000 1.018 76 T CA -0.194 61.840 62.100 -0.109 0.000 0.903 76 T CB -0.594 68.247 68.868 -0.044 0.000 1.067 76 T HN 0.270 nan 8.240 nan 0.000 0.549 77 N N 1.287 119.721 118.700 -0.444 0.000 2.721 77 N HA -0.141 4.599 4.740 0.000 0.000 0.249 77 N C -0.363 174.372 175.510 -1.290 0.000 1.072 77 N CA 1.540 53.893 53.050 -1.161 0.000 0.710 77 N CB -1.647 36.358 38.487 -0.804 0.000 0.993 77 N HN 0.820 nan 8.380 nan 0.000 0.547 78 T N -2.487 111.642 114.554 -0.708 0.000 2.886 78 T HA 0.812 5.163 4.350 0.000 0.000 0.292 78 T C -0.625 173.992 174.700 -0.138 0.000 1.012 78 T CA -0.116 61.718 62.100 -0.444 0.000 0.982 78 T CB 1.623 70.230 68.868 -0.435 0.000 1.018 78 T HN 0.314 nan 8.240 nan 0.000 0.451 79 A N 3.603 126.404 122.820 -0.031 0.000 2.312 79 A HA 0.824 5.144 4.320 0.000 0.000 0.328 79 A C -1.508 176.067 177.584 -0.015 0.000 1.158 79 A CA -0.654 51.485 52.037 0.170 0.000 0.821 79 A CB 0.605 19.838 19.000 0.388 0.000 1.170 79 A HN 0.846 nan 8.150 nan 0.000 0.490 80 Y N 0.079 120.534 120.300 0.258 0.000 2.536 80 Y HA 0.666 5.216 4.550 0.000 0.000 0.347 80 Y C 0.030 175.789 175.900 -0.235 0.000 1.000 80 Y CA -0.672 57.469 58.100 0.069 0.000 1.051 80 Y CB 2.367 40.828 38.460 0.001 0.000 1.259 80 Y HN 0.687 nan 8.280 nan 0.000 0.468 81 M N 2.742 122.100 119.600 -0.404 0.000 2.204 81 M HA 0.383 4.863 4.480 0.000 0.000 0.293 81 M C -1.636 174.423 176.300 -0.402 0.000 0.994 81 M CA -0.436 54.432 55.300 -0.720 0.000 0.925 81 M CB 1.632 33.245 32.600 -1.644 0.000 1.577 81 M HN 0.859 nan 8.290 nan 0.000 0.439 82 E N 5.223 125.263 120.200 -0.266 0.000 2.156 82 E HA 0.526 4.876 4.350 0.000 0.000 0.279 82 E C -1.782 174.701 176.600 -0.195 0.000 0.965 82 E CA -0.572 55.714 56.400 -0.191 0.000 0.789 82 E CB 1.321 30.945 29.700 -0.126 0.000 1.098 82 E HN 0.756 nan 8.360 nan 0.000 0.397 83 L N 3.831 124.941 121.223 -0.190 0.000 2.307 83 L HA 0.401 4.741 4.340 0.000 0.000 0.284 83 L C 0.068 176.886 176.870 -0.087 0.000 1.023 83 L CA -0.705 54.049 54.840 -0.144 0.000 0.810 83 L CB 1.613 43.559 42.059 -0.190 0.000 1.231 83 L HN 0.576 nan 8.230 nan 0.000 0.423 84 S N 0.212 115.875 115.700 -0.061 0.000 2.681 84 S HA 0.475 4.945 4.470 0.000 0.000 0.299 84 S C 0.228 174.810 174.600 -0.030 0.000 1.113 84 S CA -0.610 57.562 58.200 -0.048 0.000 1.013 84 S CB 1.675 64.844 63.200 -0.052 0.000 1.076 84 S HN 0.614 nan 8.310 nan 0.000 0.534 85 S N 0.249 115.934 115.700 -0.025 0.000 3.447 85 S HA -0.134 4.336 4.470 0.000 0.000 0.371 85 S C 0.199 174.795 174.600 -0.006 0.000 0.951 85 S CA 0.198 58.388 58.200 -0.017 0.000 1.269 85 S CB -2.033 61.155 63.200 -0.021 0.000 0.919 85 S HN 0.658 nan 8.310 nan 0.000 0.516 86 L N 1.609 122.832 121.223 -0.000 0.000 2.525 86 L HA 0.184 4.524 4.340 0.000 0.000 0.278 86 L C 1.204 178.088 176.870 0.023 0.000 1.218 86 L CA 0.535 55.385 54.840 0.018 0.000 0.878 86 L CB 0.164 42.236 42.059 0.023 0.000 1.127 86 L HN 0.540 nan 8.230 nan 0.000 0.492 87 R N 0.987 121.509 120.500 0.036 0.000 2.905 87 R HA 0.383 4.723 4.340 0.000 0.000 0.260 87 R C 0.670 177.003 176.300 0.055 0.000 1.086 87 R CA -0.622 55.499 56.100 0.034 0.000 0.978 87 R CB 1.112 31.424 30.300 0.019 0.000 1.215 87 R HN 0.403 nan 8.270 nan 0.000 0.480 88 S N 0.174 115.902 115.700 0.046 0.000 2.380 88 S HA -0.228 4.242 4.470 0.000 0.000 0.229 88 S C 1.116 175.759 174.600 0.073 0.000 1.043 88 S CA 2.297 60.531 58.200 0.057 0.000 1.038 88 S CB -0.305 62.916 63.200 0.035 0.000 0.872 88 S HN 0.688 nan 8.310 nan 0.000 0.456 89 E N 0.960 121.197 120.200 0.062 0.000 2.338 89 E HA -0.040 4.310 4.350 0.000 0.000 0.197 89 E C 1.349 178.016 176.600 0.111 0.000 1.007 89 E CA 1.009 57.450 56.400 0.069 0.000 0.849 89 E CB -0.157 29.568 29.700 0.041 0.000 0.774 89 E HN 0.565 nan 8.360 nan 0.000 0.506 90 D N 0.253 120.735 120.400 0.136 0.000 2.355 90 D HA -0.028 4.612 4.640 0.000 0.000 0.218 90 D C -0.028 176.436 176.300 0.273 0.000 1.004 90 D CA 0.491 54.630 54.000 0.232 0.000 0.880 90 D CB -0.027 40.887 40.800 0.190 0.000 0.911 90 D HN 0.032 nan 8.370 nan 0.000 0.528 91 T N 1.488 116.151 114.554 0.181 0.000 2.784 91 T HA 0.430 4.780 4.350 0.000 0.000 0.291 91 T C 0.183 174.951 174.700 0.113 0.000 0.942 91 T CA 0.037 62.237 62.100 0.167 0.000 1.161 91 T CB 0.722 69.673 68.868 0.138 0.000 0.885 91 T HN 0.146 nan 8.240 nan 0.000 0.534 92 A N 3.271 126.143 122.820 0.086 0.000 2.522 92 A HA 0.588 4.908 4.320 0.000 0.000 0.291 92 A C -1.076 176.417 177.584 -0.151 0.000 1.039 92 A CA -0.811 51.155 52.037 -0.118 0.000 0.643 92 A CB 0.779 19.543 19.000 -0.393 0.000 1.310 92 A HN 0.545 nan 8.150 nan 0.000 0.436 93 V N 1.054 120.839 119.914 -0.217 0.000 2.498 93 V HA 0.424 4.544 4.120 0.000 0.000 0.279 93 V C -0.999 174.833 176.094 -0.437 0.000 1.048 93 V CA 0.133 62.281 62.300 -0.255 0.000 0.967 93 V CB 0.516 32.163 31.823 -0.292 0.000 0.988 93 V HN 0.656 nan 8.190 nan 0.000 0.473 94 Y N 4.081 124.292 120.300 -0.147 0.000 2.335 94 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 94 Y C -0.369 175.503 175.900 -0.047 0.000 0.977 94 Y CA -0.522 57.586 58.100 0.013 0.000 1.114 94 Y CB 1.407 39.945 38.460 0.129 0.000 1.182 94 Y HN 0.528 nan 8.280 nan 0.000 0.463 95 Y N 1.876 122.360 120.300 0.307 0.000 2.446 95 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 95 Y C 0.308 176.120 175.900 -0.145 0.000 1.055 95 Y CA -1.317 56.882 58.100 0.164 0.000 1.101 95 Y CB 1.233 39.888 38.460 0.325 0.000 1.221 95 Y HN 0.704 nan 8.280 nan 0.000 0.460 96 c N 0.595 118.996 118.600 -0.331 0.000 2.358 96 c HA 1.014 5.584 4.570 0.000 0.000 0.354 96 c C -0.115 173.598 174.090 -0.627 0.000 1.183 96 c CA -0.850 54.927 56.329 -0.921 0.000 2.150 96 c CB 0.423 42.123 42.510 -1.350 0.000 2.361 96 c HN 1.031 nan 8.230 nan 0.000 0.535 97 A N 2.070 124.406 122.820 -0.806 0.000 2.513 97 A HA 0.711 5.031 4.320 0.000 0.000 0.296 97 A C -0.585 176.608 177.584 -0.652 0.000 1.052 97 A CA -0.519 50.965 52.037 -0.920 0.000 0.714 97 A CB 0.892 18.787 19.000 -1.841 0.000 1.279 97 A HN 1.090 nan 8.150 nan 0.000 0.397 98 R N 1.617 121.881 120.500 -0.394 0.000 2.438 98 R HA 0.514 4.854 4.340 0.000 0.000 0.287 98 R C 0.011 176.180 176.300 -0.217 0.000 1.077 98 R CA 0.458 56.442 56.100 -0.195 0.000 1.034 98 R CB 0.900 31.114 30.300 -0.144 0.000 0.993 98 R HN 1.000 nan 8.270 nan 0.000 0.459 99 G N 4.217 112.959 108.800 -0.096 0.000 2.730 99 G HA2 0.404 4.364 3.960 0.000 0.000 0.291 99 G HA3 0.404 4.364 3.960 0.000 0.000 0.291 99 G C -0.483 174.353 174.900 -0.107 0.000 1.456 99 G CA -0.692 44.320 45.100 -0.147 0.000 0.996 99 G HN 0.656 nan 8.290 nan 0.000 0.528 100 F N 2.312 122.133 119.950 -0.215 0.000 2.484 100 F HA 0.546 5.073 4.527 0.000 0.000 0.268 100 F C 0.826 176.431 175.800 -0.326 0.000 0.965 100 F CA -0.506 57.367 58.000 -0.211 0.000 1.119 100 F CB -0.401 38.447 39.000 -0.253 0.000 1.153 100 F HN 0.181 nan 8.300 nan 0.000 0.689 101 L N 1.336 122.236 121.223 -0.538 0.000 2.469 101 L HA 0.371 4.712 4.340 0.000 0.000 0.253 101 L C -2.075 174.272 176.870 -0.872 0.000 1.143 101 L CA -1.966 52.502 54.840 -0.619 0.000 0.804 101 L CB 0.152 41.839 42.059 -0.619 0.000 1.214 101 L HN -0.149 nan 8.230 nan 0.000 0.476 102 P HA 0.016 nan 4.420 nan 0.000 0.235 102 P C -1.379 175.751 177.300 -0.283 0.000 1.720 102 P CA 0.265 63.128 63.100 -0.395 0.000 1.003 102 P CB -0.464 31.133 31.700 -0.173 0.000 1.968 103 W N -0.834 120.117 121.300 -0.581 0.000 3.057 103 W HA 0.353 5.013 4.660 -0.000 0.000 0.328 103 W C -2.113 174.051 176.519 -0.592 0.000 1.232 103 W CA -0.951 56.035 57.345 -0.599 0.000 1.187 103 W CB 0.126 29.411 29.460 -0.292 0.000 1.417 103 W HN -0.275 nan 8.180 nan 0.000 0.569 104 F N 1.809 121.823 119.950 0.106 0.000 2.443 104 F HA 0.535 5.062 4.527 0.000 0.000 0.369 104 F C 1.048 176.979 175.800 0.217 0.000 1.090 104 F CA -0.917 57.024 58.000 -0.099 0.000 1.129 104 F CB 0.851 39.718 39.000 -0.221 0.000 1.367 104 F HN 0.584 nan 8.300 nan 0.000 0.465 105 A N 0.881 123.890 122.820 0.315 0.000 1.903 105 A HA 0.055 4.375 4.320 0.000 0.000 0.213 105 A C 0.470 178.290 177.584 0.394 0.000 1.185 105 A CA 0.825 53.122 52.037 0.433 0.000 0.628 105 A CB -0.053 19.282 19.000 0.557 0.000 0.830 105 A HN 0.417 nan 8.150 nan 0.000 0.446 106 D N -1.268 119.266 120.400 0.225 0.000 2.381 106 D HA 0.428 5.068 4.640 0.000 0.000 0.235 106 D C -1.531 174.821 176.300 0.087 0.000 1.068 106 D CA 0.012 54.127 54.000 0.192 0.000 0.832 106 D CB 0.880 41.740 40.800 0.100 0.000 1.101 106 D HN 0.354 nan 8.370 nan 0.000 0.515 107 W N 0.900 122.192 121.300 -0.012 0.000 2.666 107 W HA 0.520 5.180 4.660 -0.000 0.000 0.334 107 W C 0.858 177.375 176.519 -0.003 0.000 1.051 107 W CA -0.776 56.537 57.345 -0.053 0.000 1.224 107 W CB 1.471 30.874 29.460 -0.096 0.000 1.405 107 W HN 0.285 nan 8.180 nan 0.000 0.513 108 G N 1.472 110.400 108.800 0.214 0.000 2.651 108 G HA2 0.155 4.115 3.960 0.000 0.000 0.260 108 G HA3 0.155 4.115 3.960 0.000 0.000 0.260 108 G C 0.691 175.780 174.900 0.315 0.000 1.216 108 G CA -0.342 44.870 45.100 0.186 0.000 0.913 108 G HN 0.539 nan 8.290 nan 0.000 0.535 109 Q N -0.151 119.782 119.800 0.223 0.000 2.451 109 Q HA 0.239 4.579 4.340 0.000 0.000 0.206 109 Q C 0.806 176.951 176.000 0.242 0.000 0.947 109 Q CA 0.969 56.909 55.803 0.228 0.000 0.937 109 Q CB -0.314 28.500 28.738 0.127 0.000 1.025 109 Q HN 1.841 nan 8.270 nan 0.000 0.511 110 G N 0.190 109.078 108.800 0.147 0.000 2.675 110 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 110 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 110 G C -0.963 173.882 174.900 -0.091 0.000 1.215 110 G CA -0.275 44.667 45.100 -0.263 0.000 0.777 110 G HN 0.193 nan 8.290 nan 0.000 0.638 111 T N 2.395 116.911 114.554 -0.064 0.000 2.847 111 T HA 0.534 4.884 4.350 0.000 0.000 0.291 111 T C 0.374 175.115 174.700 0.069 0.000 0.998 111 T CA -0.546 61.581 62.100 0.045 0.000 0.967 111 T CB 1.433 70.377 68.868 0.127 0.000 0.954 111 T HN 0.710 nan 8.240 nan 0.000 0.441 112 L N 4.766 126.016 121.223 0.044 0.000 2.360 112 L HA 0.514 4.854 4.340 0.000 0.000 0.276 112 L C -0.783 176.158 176.870 0.118 0.000 1.121 112 L CA -0.314 54.566 54.840 0.066 0.000 0.845 112 L CB 0.571 42.648 42.059 0.028 0.000 1.143 112 L HN 0.375 nan 8.230 nan 0.000 0.452 113 V N 4.296 124.327 119.914 0.195 0.000 2.357 113 V HA 0.343 4.463 4.120 0.000 0.000 0.284 113 V C 0.059 176.256 176.094 0.171 0.000 1.018 113 V CA -0.438 61.971 62.300 0.182 0.000 0.841 113 V CB 1.837 33.790 31.823 0.217 0.000 0.991 113 V HN 0.782 nan 8.190 nan 0.000 0.437 114 T N 4.681 119.318 114.554 0.138 0.000 2.797 114 T HA 0.571 4.921 4.350 0.000 0.000 0.279 114 T C -0.363 174.440 174.700 0.170 0.000 0.991 114 T CA -0.384 61.811 62.100 0.159 0.000 0.979 114 T CB 1.663 70.624 68.868 0.155 0.000 0.943 114 T HN 0.310 nan 8.240 nan 0.000 0.444 115 V N 3.112 123.126 119.914 0.167 0.000 2.384 115 V HA 0.784 4.904 4.120 0.000 0.000 0.287 115 V C -0.073 176.104 176.094 0.138 0.000 1.020 115 V CA -0.429 61.953 62.300 0.137 0.000 0.850 115 V CB 1.409 33.294 31.823 0.104 0.000 0.987 115 V HN 0.938 nan 8.190 nan 0.000 0.436 116 S N 2.577 118.354 115.700 0.128 0.000 2.542 116 S HA 0.327 4.797 4.470 0.000 0.000 0.276 116 S C 0.647 175.230 174.600 -0.027 0.000 1.148 116 S CA 0.128 58.361 58.200 0.056 0.000 0.886 116 S CB 2.085 65.361 63.200 0.127 0.000 1.109 116 S HN 0.963 nan 8.310 nan 0.000 0.458 117 S N 2.537 118.178 115.700 -0.098 0.000 2.593 117 S HA 0.428 4.898 4.470 0.000 0.000 0.217 117 S C 0.915 175.393 174.600 -0.204 0.000 0.966 117 S CA 0.236 58.371 58.200 -0.109 0.000 0.914 117 S CB -0.287 62.864 63.200 -0.082 0.000 0.776 117 S HN 1.150 nan 8.310 nan 0.000 0.523 118 A N 2.149 124.714 122.820 -0.425 0.000 2.406 118 A HA 0.599 4.920 4.320 0.000 0.000 0.243 118 A C 0.617 177.921 177.584 -0.468 0.000 1.082 118 A CA -0.061 51.591 52.037 -0.642 0.000 0.786 118 A CB 0.189 18.402 19.000 -1.312 0.000 1.029 118 A HN 0.767 nan 8.150 nan 0.000 0.495 119 S N -0.073 115.485 115.700 -0.237 0.000 2.607 119 S HA 0.624 5.094 4.470 0.000 0.000 0.303 119 S C -0.072 174.672 174.600 0.241 0.000 1.086 119 S CA -0.519 57.703 58.200 0.036 0.000 0.995 119 S CB 1.038 64.254 63.200 0.027 0.000 1.084 119 S HN 0.722 nan 8.310 nan 0.000 0.507 120 T N 2.404 117.152 114.554 0.322 0.000 2.908 120 T HA 0.256 4.606 4.350 0.000 0.000 0.301 120 T C -0.139 174.727 174.700 0.277 0.000 1.019 120 T CA 0.260 62.578 62.100 0.363 0.000 1.152 120 T CB -0.187 68.823 68.868 0.236 0.000 0.966 120 T HN 0.639 nan 8.240 nan 0.000 0.540 121 K N 1.650 122.250 120.400 0.333 0.000 2.571 121 K HA 0.473 4.793 4.320 0.000 0.000 0.252 121 K C -0.060 176.662 176.600 0.204 0.000 0.956 121 K CA -0.650 55.772 56.287 0.226 0.000 0.822 121 K CB 1.566 34.169 32.500 0.173 0.000 1.286 121 K HN 0.761 nan 8.250 nan 0.000 0.439 122 G N 3.641 112.535 108.800 0.156 0.000 2.503 122 G HA2 0.363 4.323 3.960 0.000 0.000 0.257 122 G HA3 0.363 4.323 3.960 0.000 0.000 0.257 122 G C -2.437 172.454 174.900 -0.014 0.000 1.214 122 G CA -0.927 44.220 45.100 0.079 0.000 0.839 122 G HN 0.386 nan 8.290 nan 0.000 0.559 123 P HA 0.240 nan 4.420 nan 0.000 0.277 123 P C -0.325 176.905 177.300 -0.117 0.000 1.240 123 P CA -0.409 62.656 63.100 -0.058 0.000 0.798 123 P CB 1.403 33.020 31.700 -0.139 0.000 0.979 124 S N 0.370 115.967 115.700 -0.172 0.000 2.537 124 S HA 0.320 4.790 4.470 0.000 0.000 0.275 124 S C 0.015 174.233 174.600 -0.636 0.000 1.272 124 S CA -0.512 57.423 58.200 -0.442 0.000 1.050 124 S CB 0.389 63.264 63.200 -0.542 0.000 0.961 124 S HN 0.197 nan 8.310 nan 0.000 0.496 125 V N 4.929 124.460 119.914 -0.638 0.000 2.357 125 V HA 0.489 4.609 4.120 0.000 0.000 0.284 125 V C -0.983 174.842 176.094 -0.448 0.000 1.018 125 V CA -0.548 61.484 62.300 -0.446 0.000 0.841 125 V CB 0.243 31.925 31.823 -0.235 0.000 0.991 125 V HN 0.685 nan 8.190 nan 0.000 0.437 126 F N 6.123 126.093 119.950 0.033 0.000 2.507 126 F HA 0.695 5.222 4.527 0.000 0.000 0.327 126 F C -2.118 173.715 175.800 0.056 0.000 1.068 126 F CA -2.952 55.072 58.000 0.040 0.000 0.965 126 F CB 1.783 40.808 39.000 0.041 0.000 1.192 126 F HN 0.267 nan 8.300 nan 0.000 0.476 127 P HA 0.299 nan 4.420 nan 0.000 0.284 127 P C -1.025 176.379 177.300 0.174 0.000 1.253 127 P CA -0.254 62.962 63.100 0.194 0.000 0.800 127 P CB 1.403 33.199 31.700 0.160 0.000 0.961 128 L N 2.282 123.608 121.223 0.171 0.000 2.321 128 L HA 0.472 4.812 4.340 0.000 0.000 0.272 128 L C 0.789 177.720 176.870 0.102 0.000 1.050 128 L CA -0.763 54.153 54.840 0.125 0.000 0.893 128 L CB 0.665 42.803 42.059 0.131 0.000 1.272 128 L HN 0.371 nan 8.230 nan 0.000 0.435 129 A N 5.317 128.186 122.820 0.080 0.000 2.354 129 A HA 0.640 4.960 4.320 0.000 0.000 0.269 129 A C -2.187 175.420 177.584 0.039 0.000 1.109 129 A CA -1.209 50.870 52.037 0.069 0.000 0.800 129 A CB -0.067 18.972 19.000 0.064 0.000 1.045 129 A HN 0.377 nan 8.150 nan 0.000 0.489 130 P HA 0.096 nan 4.420 nan 0.000 0.271 130 P C 0.209 177.515 177.300 0.011 0.000 1.216 130 P CA 0.060 63.161 63.100 0.001 0.000 0.771 130 P CB 0.885 32.577 31.700 -0.015 0.000 0.864 131 S N 2.285 117.987 115.700 0.004 0.000 2.573 131 S HA 0.038 4.508 4.470 0.000 0.000 0.277 131 S C 1.473 176.078 174.600 0.009 0.000 1.346 131 S CA 0.033 58.237 58.200 0.007 0.000 1.034 131 S CB -0.029 63.172 63.200 0.002 0.000 0.879 131 S HN 0.382 nan 8.310 nan 0.000 0.528 132 S N 2.462 118.168 115.700 0.010 0.000 2.370 132 S HA 0.013 4.483 4.470 0.000 0.000 0.226 132 S C 0.628 175.233 174.600 0.008 0.000 1.033 132 S CA 1.434 59.641 58.200 0.011 0.000 1.011 132 S CB -0.409 62.797 63.200 0.010 0.000 0.852 132 S HN 0.817 nan 8.310 nan 0.000 0.457 133 K N -0.934 119.469 120.400 0.005 0.000 2.578 133 K HA 0.456 4.776 4.320 0.000 0.000 0.269 133 K C -0.748 175.853 176.600 0.001 0.000 0.941 133 K CA 0.268 56.557 56.287 0.004 0.000 0.847 133 K CB 1.289 33.792 32.500 0.004 0.000 1.397 133 K HN 0.167 nan 8.250 nan 0.000 0.422 134 S N -0.215 115.485 115.700 0.000 0.000 6.581 134 S HA 0.097 4.567 4.470 0.000 0.000 0.133 134 S C -0.309 174.290 174.600 -0.002 0.000 1.455 134 S CA -0.247 57.953 58.200 -0.001 0.000 0.984 134 S CB -1.264 61.935 63.200 -0.002 0.000 1.363 134 S HN 1.044 nan 8.310 nan 0.000 0.510 135 T N 2.176 116.728 114.554 -0.003 0.000 1.903 135 T HA -0.159 4.192 4.350 0.000 0.000 0.446 135 T C 0.555 175.253 174.700 -0.002 0.000 0.821 135 T CA 0.945 63.043 62.100 -0.003 0.000 1.457 135 T CB -1.410 67.455 68.868 -0.005 0.000 1.122 135 T HN 1.190 nan 8.240 nan 0.000 0.494 136 S N 1.434 117.133 115.700 -0.002 0.000 2.711 136 S HA 0.590 5.060 4.470 0.000 0.000 0.247 136 S C 0.671 175.270 174.600 -0.001 0.000 1.079 136 S CA 0.134 58.333 58.200 -0.001 0.000 1.050 136 S CB 0.351 63.551 63.200 -0.000 0.000 0.885 136 S HN 1.186 nan 8.310 nan 0.000 0.498 137 G N 0.570 109.369 108.800 -0.002 0.000 2.564 137 G HA2 0.336 4.296 3.960 0.000 0.000 0.139 137 G HA3 0.336 4.296 3.960 0.000 0.000 0.139 137 G C -0.159 174.740 174.900 -0.002 0.000 1.147 137 G CA -0.035 45.065 45.100 -0.001 0.000 1.031 137 G HN 0.248 nan 8.290 nan 0.000 0.482 138 G N 0.841 109.640 108.800 -0.003 0.000 4.098 138 G HA2 0.553 4.513 3.960 0.000 0.000 0.300 138 G HA3 0.553 4.513 3.960 0.000 0.000 0.300 138 G C 0.305 175.201 174.900 -0.007 0.000 1.187 138 G CA 1.162 46.261 45.100 -0.002 0.000 0.964 138 G HN 1.416 nan 8.290 nan 0.000 0.559 139 T N -2.214 112.333 114.554 -0.012 0.000 2.861 139 T HA 0.775 5.125 4.350 0.000 0.000 0.287 139 T C -0.308 174.374 174.700 -0.031 0.000 1.003 139 T CA -0.502 61.584 62.100 -0.024 0.000 0.977 139 T CB 2.448 71.301 68.868 -0.025 0.000 0.996 139 T HN 0.429 nan 8.240 nan 0.000 0.448 140 A N 2.137 124.927 122.820 -0.050 0.000 2.330 140 A HA 0.982 5.302 4.320 0.000 0.000 0.329 140 A C 0.037 177.563 177.584 -0.096 0.000 1.135 140 A CA -0.874 51.128 52.037 -0.059 0.000 0.817 140 A CB 1.128 20.095 19.000 -0.057 0.000 1.269 140 A HN 1.548 nan 8.150 nan 0.000 0.469 141 A N 0.498 123.268 122.820 -0.083 0.000 2.337 141 A HA 0.802 5.122 4.320 0.000 0.000 0.329 141 A C -0.515 177.001 177.584 -0.113 0.000 1.146 141 A CA -0.407 51.569 52.037 -0.102 0.000 0.800 141 A CB 0.531 19.504 19.000 -0.044 0.000 1.220 141 A HN 1.920 nan 8.150 nan 0.000 0.472 142 L N -0.705 120.413 121.223 -0.175 0.000 2.397 142 L HA 1.098 5.438 4.340 0.000 0.000 0.251 142 L C 0.023 176.844 176.870 -0.082 0.000 1.064 142 L CA -0.214 54.556 54.840 -0.117 0.000 0.859 142 L CB 1.498 43.459 42.059 -0.163 0.000 1.468 142 L HN 1.372 nan 8.230 nan 0.000 0.411 143 G N -1.460 107.421 108.800 0.134 0.000 2.430 143 G HA2 0.539 4.499 3.960 0.000 0.000 0.300 143 G HA3 0.539 4.499 3.960 0.000 0.000 0.300 143 G C -2.085 173.107 174.900 0.486 0.000 1.330 143 G CA -0.372 44.962 45.100 0.389 0.000 0.813 143 G HN 0.814 nan 8.290 nan 0.000 0.487 144 c N -0.499 118.368 118.600 0.445 0.000 2.563 144 c HA 0.738 5.308 4.570 0.000 0.000 0.314 144 c C -0.445 173.760 174.090 0.193 0.000 1.199 144 c CA -0.584 55.882 56.329 0.228 0.000 1.564 144 c CB 0.902 43.435 42.510 0.039 0.000 2.173 144 c HN 0.794 nan 8.230 nan 0.000 0.485 145 L N 3.998 125.327 121.223 0.176 0.000 2.265 145 L HA 0.653 4.994 4.340 0.000 0.000 0.289 145 L C -0.543 176.399 176.870 0.120 0.000 1.033 145 L CA 0.171 55.121 54.840 0.182 0.000 0.814 145 L CB 1.129 43.334 42.059 0.243 0.000 1.203 145 L HN 0.531 nan 8.230 nan 0.000 0.423 146 V N 5.961 125.942 119.914 0.112 0.000 2.288 146 V HA 0.417 4.537 4.120 0.000 0.000 0.266 146 V C 0.129 176.345 176.094 0.205 0.000 1.048 146 V CA -0.593 61.746 62.300 0.064 0.000 0.842 146 V CB 0.555 32.382 31.823 0.007 0.000 1.064 146 V HN 0.713 nan 8.190 nan 0.000 0.472 147 K N 2.913 123.398 120.400 0.143 0.000 2.270 147 K HA 0.458 4.778 4.320 0.000 0.000 0.255 147 K C -0.839 175.863 176.600 0.171 0.000 0.936 147 K CA -0.540 55.863 56.287 0.194 0.000 0.809 147 K CB 1.109 33.763 32.500 0.256 0.000 1.131 147 K HN 0.603 nan 8.250 nan 0.000 0.427 148 D N 2.107 122.583 120.400 0.127 0.000 2.778 148 D HA -0.194 4.446 4.640 0.000 0.000 0.246 148 D C -1.312 175.053 176.300 0.107 0.000 1.107 148 D CA 1.131 55.173 54.000 0.070 0.000 0.732 148 D CB -1.418 39.431 40.800 0.082 0.000 1.055 148 D HN 0.500 nan 8.370 nan 0.000 0.429 149 Y N -1.409 118.914 120.300 0.038 0.000 2.598 149 Y HA 0.826 5.376 4.550 0.000 0.000 0.340 149 Y C -0.975 175.059 175.900 0.222 0.000 1.038 149 Y CA -1.717 56.356 58.100 -0.045 0.000 1.100 149 Y CB 1.574 39.792 38.460 -0.403 0.000 1.281 149 Y HN -0.026 nan 8.280 nan 0.000 0.488 150 F N 3.141 123.209 119.950 0.196 0.000 2.650 150 F HA 0.676 5.203 4.527 0.000 0.000 0.310 150 F C -3.003 173.055 175.800 0.430 0.000 1.112 150 F CA -2.218 55.966 58.000 0.306 0.000 0.986 150 F CB 2.385 41.493 39.000 0.181 0.000 1.285 150 F HN 0.447 nan 8.300 nan 0.000 0.440 151 P HA 0.227 nan 4.420 nan 0.000 0.297 151 P C -0.989 176.236 177.300 -0.126 0.000 1.307 151 P CA -0.253 62.303 63.100 -0.906 0.000 0.773 151 P CB 0.961 32.069 31.700 -0.986 0.000 1.265 152 E N 0.187 120.169 120.200 -0.363 0.000 2.425 152 E HA 0.129 4.479 4.350 0.000 0.000 0.258 152 E C -1.698 174.839 176.600 -0.106 0.000 1.151 152 E CA -0.979 55.309 56.400 -0.187 0.000 0.958 152 E CB -0.527 28.935 29.700 -0.397 0.000 0.968 152 E HN 0.461 nan 8.360 nan 0.000 0.451 153 P HA 0.318 nan 4.420 nan 0.000 0.304 153 P C -1.057 176.245 177.300 0.004 0.000 1.310 153 P CA -0.541 62.546 63.100 -0.021 0.000 0.796 153 P CB 1.136 32.807 31.700 -0.048 0.000 1.297 154 V N -0.235 119.632 119.914 -0.079 0.000 2.735 154 V HA 0.491 4.611 4.120 0.000 0.000 0.310 154 V C -0.233 175.794 176.094 -0.111 0.000 1.061 154 V CA -0.368 61.823 62.300 -0.182 0.000 0.913 154 V CB 2.145 33.637 31.823 -0.553 0.000 1.005 154 V HN 0.887 nan 8.190 nan 0.000 0.428 155 T N 2.742 117.234 114.554 -0.103 0.000 2.895 155 T HA 0.828 5.178 4.350 0.000 0.000 0.283 155 T C -0.844 173.797 174.700 -0.098 0.000 1.014 155 T CA -0.682 61.372 62.100 -0.077 0.000 1.037 155 T CB 1.661 70.492 68.868 -0.063 0.000 1.006 155 T HN 0.452 nan 8.240 nan 0.000 0.468 156 V N 2.624 122.492 119.914 -0.077 0.000 2.588 156 V HA 0.745 4.865 4.120 0.000 0.000 0.304 156 V C 0.093 176.130 176.094 -0.094 0.000 1.042 156 V CA -0.828 61.398 62.300 -0.123 0.000 0.877 156 V CB 1.610 33.375 31.823 -0.096 0.000 0.996 156 V HN 1.282 nan 8.190 nan 0.000 0.425 157 S N 2.433 118.034 115.700 -0.166 0.000 2.671 157 S HA 0.840 5.310 4.470 0.000 0.000 0.299 157 S C -1.673 172.794 174.600 -0.222 0.000 1.116 157 S CA -0.804 57.352 58.200 -0.072 0.000 0.912 157 S CB 1.938 65.122 63.200 -0.026 0.000 1.130 157 S HN 0.538 nan 8.310 nan 0.000 0.501 158 W N 0.726 122.039 121.300 0.022 0.000 2.656 158 W HA 0.533 5.193 4.660 0.000 0.000 0.327 158 W C -0.214 176.332 176.519 0.046 0.000 1.041 158 W CA -0.279 57.095 57.345 0.048 0.000 1.229 158 W CB 0.913 30.412 29.460 0.065 0.000 1.397 158 W HN 0.827 nan 8.180 nan 0.000 0.479 159 N N 1.863 120.712 118.700 0.247 0.000 2.727 159 N HA -0.243 4.497 4.740 0.000 0.000 0.249 159 N C 0.175 175.734 175.510 0.080 0.000 1.048 159 N CA 1.693 54.830 53.050 0.146 0.000 0.714 159 N CB -1.706 36.877 38.487 0.159 0.000 0.959 159 N HN 0.531 nan 8.380 nan 0.000 0.544 160 S N -3.092 112.634 115.700 0.044 0.000 3.561 160 S HA -0.139 4.331 4.470 0.000 0.000 0.318 160 S C 1.363 175.980 174.600 0.028 0.000 1.181 160 S CA 1.716 59.926 58.200 0.016 0.000 0.916 160 S CB -1.517 61.688 63.200 0.007 0.000 0.966 160 S HN 1.665 nan 8.310 nan 0.000 0.550 161 G N -0.356 108.477 108.800 0.055 0.000 2.213 161 G HA2 -0.135 3.825 3.960 0.000 0.000 0.236 161 G HA3 -0.135 3.825 3.960 0.000 0.000 0.236 161 G C 0.928 175.865 174.900 0.062 0.000 0.991 161 G CA 0.907 46.041 45.100 0.056 0.000 0.629 161 G HN 1.699 nan 8.290 nan 0.000 0.517 162 A N -0.778 122.081 122.820 0.065 0.000 2.019 162 A HA 0.476 4.796 4.320 0.000 0.000 0.219 162 A C 1.247 178.876 177.584 0.074 0.000 1.164 162 A CA 1.803 53.874 52.037 0.057 0.000 0.644 162 A CB -0.008 19.020 19.000 0.047 0.000 0.805 162 A HN 1.351 nan 8.150 nan 0.000 0.449 163 L N 0.640 121.935 121.223 0.120 0.000 2.294 163 L HA 0.482 4.822 4.340 0.000 0.000 0.283 163 L C 0.836 177.768 176.870 0.104 0.000 1.015 163 L CA 0.812 55.725 54.840 0.122 0.000 0.831 163 L CB 1.452 43.630 42.059 0.198 0.000 1.217 163 L HN 0.272 nan 8.230 nan 0.000 0.420 164 T N -0.948 113.629 114.554 0.038 0.000 2.989 164 T HA 0.161 4.511 4.350 0.000 0.000 0.250 164 T C 0.784 175.448 174.700 -0.059 0.000 0.981 164 T CA 0.492 62.596 62.100 0.006 0.000 0.980 164 T CB -0.109 68.764 68.868 0.008 0.000 1.133 164 T HN 0.508 nan 8.240 nan 0.000 0.489 165 S N 0.811 116.476 115.700 -0.059 0.000 2.531 165 S HA 0.460 4.930 4.470 0.000 0.000 0.279 165 S C 1.614 176.128 174.600 -0.143 0.000 1.305 165 S CA 0.643 58.789 58.200 -0.090 0.000 1.058 165 S CB -0.209 62.958 63.200 -0.056 0.000 0.899 165 S HN 1.507 nan 8.310 nan 0.000 0.493 166 G N 2.677 111.357 108.800 -0.200 0.000 2.179 166 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 166 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 166 G C 0.096 174.779 174.900 -0.362 0.000 0.977 166 G CA 0.118 45.069 45.100 -0.249 0.000 0.641 166 G HN 1.108 nan 8.290 nan 0.000 0.533 167 V N 2.731 122.431 119.914 -0.356 0.000 2.530 167 V HA 0.492 4.612 4.120 0.000 0.000 0.282 167 V C 0.202 176.047 176.094 -0.415 0.000 1.048 167 V CA -0.375 61.741 62.300 -0.306 0.000 0.997 167 V CB 1.231 32.982 31.823 -0.120 0.000 0.987 167 V HN 0.353 nan 8.190 nan 0.000 0.477 168 H N 2.340 121.346 119.070 -0.106 0.000 2.658 168 H HA 0.394 4.950 4.556 0.000 0.000 0.337 168 H C -0.432 174.765 175.328 -0.219 0.000 1.009 168 H CA -0.409 55.491 56.048 -0.247 0.000 1.231 168 H CB 2.052 31.578 29.762 -0.394 0.000 1.508 168 H HN 0.528 nan 8.280 nan 0.000 0.517 169 T N 4.913 119.417 114.554 -0.082 0.000 2.758 169 T HA 0.329 4.679 4.350 0.000 0.000 0.285 169 T C 0.123 174.763 174.700 -0.100 0.000 0.981 169 T CA -0.449 61.667 62.100 0.027 0.000 0.965 169 T CB 0.177 69.100 68.868 0.091 0.000 0.927 169 T HN 0.174 nan 8.240 nan 0.000 0.448 170 F N 3.464 123.490 119.950 0.126 0.000 2.378 170 F HA 0.438 4.965 4.527 0.000 0.000 0.325 170 F C -1.707 174.150 175.800 0.095 0.000 1.097 170 F CA -2.479 55.580 58.000 0.098 0.000 1.079 170 F CB 0.156 39.208 39.000 0.087 0.000 1.240 170 F HN 0.335 nan 8.300 nan 0.000 0.519 171 P HA 0.112 nan 4.420 nan 0.000 0.265 171 P C -0.860 176.572 177.300 0.219 0.000 1.193 171 P CA -0.167 63.047 63.100 0.189 0.000 0.765 171 P CB 0.311 32.104 31.700 0.154 0.000 0.823 172 A N 3.148 126.091 122.820 0.205 0.000 2.466 172 A HA 0.404 4.724 4.320 0.000 0.000 0.238 172 A C 0.266 177.993 177.584 0.238 0.000 1.074 172 A CA -0.218 51.966 52.037 0.245 0.000 0.774 172 A CB -0.128 19.033 19.000 0.267 0.000 1.015 172 A HN 0.471 nan 8.150 nan 0.000 0.498 173 V N 0.215 120.255 119.914 0.209 0.000 2.630 173 V HA 0.695 4.815 4.120 0.000 0.000 0.305 173 V C -0.275 175.875 176.094 0.093 0.000 1.046 173 V CA -1.051 61.334 62.300 0.142 0.000 0.934 173 V CB 1.289 33.154 31.823 0.069 0.000 1.003 173 V HN 0.855 nan 8.190 nan 0.000 0.451 174 L N 3.835 125.048 121.223 -0.018 0.000 2.260 174 L HA 0.508 4.848 4.340 0.000 0.000 0.289 174 L C 0.278 177.032 176.870 -0.193 0.000 1.057 174 L CA 0.415 55.074 54.840 -0.302 0.000 0.811 174 L CB 0.826 42.701 42.059 -0.306 0.000 1.184 174 L HN 0.908 nan 8.230 nan 0.000 0.429 175 Q N 1.749 121.417 119.800 -0.219 0.000 2.318 175 Q HA 0.233 4.574 4.340 0.000 0.000 0.222 175 Q C 1.211 177.132 176.000 -0.132 0.000 1.003 175 Q CA 0.300 56.024 55.803 -0.131 0.000 0.936 175 Q CB 0.931 29.607 28.738 -0.103 0.000 1.204 175 Q HN 0.809 nan 8.270 nan 0.000 0.524 176 S N -0.679 114.968 115.700 -0.089 0.000 2.428 176 S HA -0.155 4.315 4.470 0.000 0.000 0.230 176 S C 1.791 176.337 174.600 -0.089 0.000 1.014 176 S CA 1.160 59.313 58.200 -0.078 0.000 0.957 176 S CB -0.372 62.796 63.200 -0.053 0.000 0.784 176 S HN 0.655 nan 8.310 nan 0.000 0.499 177 S N 0.836 116.480 115.700 -0.092 0.000 2.469 177 S HA 0.242 4.712 4.470 0.000 0.000 0.238 177 S C 1.822 176.337 174.600 -0.142 0.000 0.998 177 S CA 0.954 59.095 58.200 -0.097 0.000 0.957 177 S CB -1.100 62.053 63.200 -0.078 0.000 0.764 177 S HN 1.589 nan 8.310 nan 0.000 0.514 178 G N 0.283 108.974 108.800 -0.182 0.000 2.194 178 G HA2 -0.198 3.762 3.960 0.000 0.000 0.236 178 G HA3 -0.198 3.762 3.960 0.000 0.000 0.236 178 G C -0.081 174.644 174.900 -0.291 0.000 0.987 178 G CA 0.177 45.127 45.100 -0.250 0.000 0.635 178 G HN 0.534 nan 8.290 nan 0.000 0.520 179 L N -0.057 121.025 121.223 -0.234 0.000 2.344 179 L HA 0.708 5.048 4.340 0.000 0.000 0.272 179 L C 0.477 177.134 176.870 -0.355 0.000 1.035 179 L CA -1.502 53.234 54.840 -0.174 0.000 0.807 179 L CB 0.912 42.925 42.059 -0.076 0.000 1.237 179 L HN 0.080 nan 8.230 nan 0.000 0.442 180 Y N 0.027 120.130 120.300 -0.328 0.000 2.354 180 Y HA 0.424 4.974 4.550 0.000 0.000 0.322 180 Y C 0.482 176.105 175.900 -0.461 0.000 1.253 180 Y CA -0.080 57.727 58.100 -0.489 0.000 1.272 180 Y CB 1.817 39.777 38.460 -0.834 0.000 1.255 180 Y HN 0.431 nan 8.280 nan 0.000 0.500 181 S N 2.816 118.511 115.700 -0.009 0.000 2.547 181 S HA 0.723 5.193 4.470 0.000 0.000 0.281 181 S C -1.745 172.993 174.600 0.230 0.000 1.118 181 S CA -0.682 57.599 58.200 0.135 0.000 0.947 181 S CB 0.724 63.980 63.200 0.093 0.000 1.053 181 S HN 0.658 nan 8.310 nan 0.000 0.482 182 L N 3.824 125.230 121.223 0.305 0.000 2.409 182 L HA 0.866 5.206 4.340 0.000 0.000 0.262 182 L C -0.739 176.268 176.870 0.228 0.000 0.992 182 L CA -0.319 54.687 54.840 0.277 0.000 0.817 182 L CB 2.170 44.424 42.059 0.324 0.000 1.350 182 L HN 0.755 nan 8.230 nan 0.000 0.411 183 S N 1.972 117.817 115.700 0.241 0.000 2.532 183 S HA 0.768 5.238 4.470 0.000 0.000 0.301 183 S C -0.751 174.099 174.600 0.417 0.000 1.083 183 S CA -0.583 57.772 58.200 0.259 0.000 1.025 183 S CB 1.840 65.122 63.200 0.137 0.000 1.056 183 S HN 0.691 nan 8.310 nan 0.000 0.494 184 S N 1.236 117.174 115.700 0.398 0.000 2.557 184 S HA 0.727 5.197 4.470 0.000 0.000 0.291 184 S C -0.644 174.278 174.600 0.537 0.000 1.116 184 S CA -0.390 58.100 58.200 0.484 0.000 0.992 184 S CB 0.708 64.181 63.200 0.454 0.000 1.028 184 S HN 1.633 nan 8.310 nan 0.000 0.484 185 V N 2.212 122.372 119.914 0.410 0.000 3.141 185 V HA 1.016 5.136 4.120 0.000 0.000 0.312 185 V C -0.850 175.153 176.094 -0.152 0.000 1.157 185 V CA -0.692 61.705 62.300 0.162 0.000 1.041 185 V CB 1.566 33.519 31.823 0.216 0.000 1.071 185 V HN 0.765 nan 8.190 nan 0.000 0.441 186 V N 1.593 121.272 119.914 -0.392 0.000 2.932 186 V HA 0.788 4.908 4.120 0.000 0.000 0.307 186 V C -0.182 175.700 176.094 -0.352 0.000 1.147 186 V CA 0.517 62.522 62.300 -0.490 0.000 0.951 186 V CB 2.617 33.904 31.823 -0.894 0.000 1.031 186 V HN 1.491 nan 8.190 nan 0.000 0.426 187 T N 3.638 118.048 114.554 -0.241 0.000 2.829 187 T HA 0.835 5.185 4.350 0.000 0.000 0.282 187 T C -0.397 174.182 174.700 -0.201 0.000 0.990 187 T CA -0.230 61.762 62.100 -0.181 0.000 1.028 187 T CB 1.382 70.200 68.868 -0.083 0.000 0.951 187 T HN 1.611 nan 8.240 nan 0.000 0.460 188 V N -1.193 118.608 119.914 -0.189 0.000 3.159 188 V HA 0.777 4.898 4.120 0.000 0.000 0.308 188 V C -3.277 172.778 176.094 -0.066 0.000 1.190 188 V CA -3.298 58.919 62.300 -0.138 0.000 1.037 188 V CB 1.506 33.191 31.823 -0.230 0.000 1.060 188 V HN 0.634 nan 8.190 nan 0.000 0.437 189 P HA 0.182 nan 4.420 nan 0.000 0.263 189 P C 1.025 178.333 177.300 0.014 0.000 1.195 189 P CA 0.585 63.688 63.100 0.004 0.000 0.762 189 P CB 0.907 32.621 31.700 0.022 0.000 0.799 190 S N 1.663 117.365 115.700 0.003 0.000 2.440 190 S HA -0.184 4.286 4.470 0.000 0.000 0.238 190 S C 1.765 176.382 174.600 0.029 0.000 1.010 190 S CA 1.433 59.639 58.200 0.010 0.000 0.972 190 S CB -1.156 62.046 63.200 0.003 0.000 0.774 190 S HN 0.528 nan 8.310 nan 0.000 0.501 191 S N 2.392 118.110 115.700 0.029 0.000 2.428 191 S HA -0.085 4.385 4.470 0.000 0.000 0.230 191 S C 1.955 176.583 174.600 0.046 0.000 1.014 191 S CA 0.927 59.146 58.200 0.031 0.000 0.957 191 S CB -0.932 62.282 63.200 0.023 0.000 0.784 191 S HN 0.779 nan 8.310 nan 0.000 0.499 192 S N 1.913 117.653 115.700 0.068 0.000 2.507 192 S HA 0.118 4.588 4.470 0.000 0.000 0.235 192 S C 1.747 176.431 174.600 0.141 0.000 0.988 192 S CA 0.475 58.735 58.200 0.101 0.000 0.944 192 S CB -0.877 62.420 63.200 0.161 0.000 0.762 192 S HN 0.551 nan 8.310 nan 0.000 0.526 193 L N 0.940 122.243 121.223 0.132 0.000 2.131 193 L HA 0.004 4.344 4.340 0.000 0.000 0.210 193 L C 2.848 179.784 176.870 0.110 0.000 1.092 193 L CA 1.286 56.218 54.840 0.154 0.000 0.759 193 L CB -0.975 41.141 42.059 0.094 0.000 0.903 193 L HN 0.570 nan 8.230 nan 0.000 0.435 194 G N -2.072 106.768 108.800 0.067 0.000 2.551 194 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 194 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 194 G C 1.610 176.525 174.900 0.026 0.000 1.137 194 G CA 1.059 46.185 45.100 0.044 0.000 0.798 194 G HN 0.320 nan 8.290 nan 0.000 0.536 195 T N -1.495 113.069 114.554 0.017 0.000 3.026 195 T HA 0.159 4.509 4.350 0.000 0.000 0.245 195 T C 0.850 175.516 174.700 -0.056 0.000 1.004 195 T CA 0.218 62.312 62.100 -0.011 0.000 1.069 195 T CB 0.043 68.907 68.868 -0.006 0.000 1.005 195 T HN 0.217 nan 8.240 nan 0.000 0.472 196 Q N 2.506 122.247 119.800 -0.098 0.000 2.278 196 Q HA 0.473 4.813 4.340 0.000 0.000 0.257 196 Q C -0.224 175.513 176.000 -0.439 0.000 0.928 196 Q CA -0.228 55.411 55.803 -0.274 0.000 0.932 196 Q CB 1.406 29.939 28.738 -0.341 0.000 1.221 196 Q HN 0.258 nan 8.270 nan 0.000 0.434 197 T N 3.534 117.870 114.554 -0.363 0.000 2.910 197 T HA 0.445 4.795 4.350 0.000 0.000 0.293 197 T C -1.209 173.212 174.700 -0.465 0.000 1.015 197 T CA -0.054 61.884 62.100 -0.270 0.000 1.094 197 T CB 0.245 69.058 68.868 -0.091 0.000 0.968 197 T HN 0.494 nan 8.240 nan 0.000 0.521 198 Y N 3.690 124.069 120.300 0.133 0.000 2.326 198 Y HA 0.597 5.147 4.550 0.000 0.000 0.329 198 Y C 0.042 176.117 175.900 0.292 0.000 0.973 198 Y CA -1.100 57.146 58.100 0.243 0.000 1.162 198 Y CB 1.392 39.986 38.460 0.223 0.000 1.147 198 Y HN 0.540 nan 8.280 nan 0.000 0.456 199 I N 3.861 124.668 120.570 0.395 0.000 2.466 199 I HA 0.404 4.574 4.170 0.000 0.000 0.289 199 I C -0.580 175.471 176.117 -0.110 0.000 1.026 199 I CA -0.948 60.436 61.300 0.141 0.000 1.078 199 I CB 1.415 39.447 38.000 0.054 0.000 1.249 199 I HN 0.683 nan 8.210 nan 0.000 0.429 200 c N 2.938 121.211 118.600 -0.546 0.000 2.330 200 c HA 0.580 5.150 4.570 0.000 0.000 0.344 200 c C -0.182 173.602 174.090 -0.509 0.000 1.273 200 c CA -0.835 54.855 56.329 -1.064 0.000 1.879 200 c CB -0.514 41.089 42.510 -1.512 0.000 2.376 200 c HN 0.794 nan 8.230 nan 0.000 0.534 201 N N 2.121 120.566 118.700 -0.425 0.000 2.469 201 N HA 0.562 5.302 4.740 0.000 0.000 0.253 201 N C -0.920 174.452 175.510 -0.229 0.000 0.970 201 N CA -0.441 52.464 53.050 -0.242 0.000 0.940 201 N CB 1.649 40.041 38.487 -0.158 0.000 1.128 201 N HN 0.644 nan 8.380 nan 0.000 0.503 202 V N 2.095 121.892 119.914 -0.194 0.000 2.513 202 V HA 0.457 4.577 4.120 0.000 0.000 0.299 202 V C -0.335 175.683 176.094 -0.127 0.000 1.035 202 V CA -0.736 61.460 62.300 -0.173 0.000 0.889 202 V CB 1.557 33.268 31.823 -0.187 0.000 0.988 202 V HN 0.674 nan 8.190 nan 0.000 0.440 203 N N 2.172 120.805 118.700 -0.113 0.000 2.461 203 N HA 0.254 4.994 4.740 0.000 0.000 0.284 203 N C -1.066 174.408 175.510 -0.059 0.000 1.049 203 N CA -0.454 52.549 53.050 -0.079 0.000 0.889 203 N CB 1.221 39.663 38.487 -0.076 0.000 1.365 203 N HN 0.846 nan 8.380 nan 0.000 0.499 204 H N 4.224 123.198 119.070 -0.159 0.000 2.643 204 H HA 0.228 4.784 4.556 0.000 0.000 0.259 204 H C 0.446 175.717 175.328 -0.095 0.000 1.298 204 H CA -0.232 55.717 56.048 -0.165 0.000 1.301 204 H CB 0.749 30.401 29.762 -0.184 0.000 1.422 204 H HN 0.534 nan 8.280 nan 0.000 0.521 205 K N 2.867 123.105 120.400 -0.270 0.000 2.063 205 K HA -0.094 4.226 4.320 0.000 0.000 0.208 205 K C -0.979 175.444 176.600 -0.294 0.000 1.048 205 K CA 1.177 57.327 56.287 -0.228 0.000 0.928 205 K CB -0.679 31.726 32.500 -0.158 0.000 0.713 205 K HN 0.478 nan 8.250 nan 0.000 0.442 206 P HA -0.148 nan 4.420 nan 0.000 0.218 206 P C 1.148 178.330 177.300 -0.197 0.000 1.148 206 P CA 1.513 64.406 63.100 -0.345 0.000 0.822 206 P CB 0.036 31.494 31.700 -0.403 0.000 0.784 207 S N -2.719 112.867 115.700 -0.190 0.000 2.540 207 S HA 0.118 4.588 4.470 0.000 0.000 0.218 207 S C 0.464 175.077 174.600 0.022 0.000 0.977 207 S CA -0.238 57.991 58.200 0.049 0.000 0.918 207 S CB -1.274 62.090 63.200 0.272 0.000 0.806 207 S HN 0.088 nan 8.310 nan 0.000 0.496 208 N N 0.784 119.458 118.700 -0.043 0.000 2.740 208 N HA -0.125 4.615 4.740 0.000 0.000 0.248 208 N C -1.189 174.320 175.510 -0.002 0.000 1.062 208 N CA 0.967 53.999 53.050 -0.029 0.000 0.704 208 N CB -1.655 36.821 38.487 -0.018 0.000 0.968 208 N HN 0.399 nan 8.380 nan 0.000 0.547 209 T N 0.888 115.455 114.554 0.021 0.000 2.772 209 T HA 0.355 4.705 4.350 0.000 0.000 0.288 209 T C 0.021 174.716 174.700 -0.008 0.000 0.994 209 T CA -0.499 61.616 62.100 0.025 0.000 0.951 209 T CB 1.350 70.258 68.868 0.066 0.000 0.933 209 T HN 0.042 nan 8.240 nan 0.000 0.447 210 K N 2.101 122.484 120.400 -0.029 0.000 2.270 210 K HA 0.751 5.071 4.320 0.000 0.000 0.255 210 K C -1.148 175.416 176.600 -0.059 0.000 0.936 210 K CA -0.957 55.300 56.287 -0.050 0.000 0.809 210 K CB 2.726 35.197 32.500 -0.047 0.000 1.131 210 K HN 0.385 nan 8.250 nan 0.000 0.427 211 V N 1.815 121.679 119.914 -0.082 0.000 2.760 211 V HA 0.411 4.531 4.120 0.000 0.000 0.309 211 V C -1.796 174.234 176.094 -0.106 0.000 1.077 211 V CA -0.635 61.612 62.300 -0.088 0.000 0.910 211 V CB 2.085 33.847 31.823 -0.100 0.000 1.008 211 V HN 0.692 nan 8.190 nan 0.000 0.424 212 D N 4.654 125.002 120.400 -0.087 0.000 2.381 212 D HA 0.437 5.077 4.640 0.000 0.000 0.235 212 D C -0.815 175.439 176.300 -0.077 0.000 1.068 212 D CA -0.240 53.704 54.000 -0.093 0.000 0.832 212 D CB 2.021 42.783 40.800 -0.063 0.000 1.101 212 D HN 0.597 nan 8.370 nan 0.000 0.515 213 K N 1.961 122.301 120.400 -0.099 0.000 2.394 213 K HA 0.201 4.521 4.320 0.000 0.000 0.260 213 K C -0.523 176.073 176.600 -0.007 0.000 0.967 213 K CA -0.763 55.493 56.287 -0.052 0.000 0.855 213 K CB 1.088 33.548 32.500 -0.066 0.000 1.101 213 K HN 0.092 nan 8.250 nan 0.000 0.433 214 K N 3.604 124.027 120.400 0.038 0.000 2.339 214 K HA 0.264 4.584 4.320 0.000 0.000 0.286 214 K C -1.071 175.609 176.600 0.134 0.000 1.050 214 K CA -0.553 55.789 56.287 0.093 0.000 0.956 214 K CB 0.717 33.260 32.500 0.073 0.000 0.990 214 K HN 0.375 nan 8.250 nan 0.000 0.475 215 V N 5.328 125.372 119.914 0.218 0.000 2.448 215 V HA 0.343 4.463 4.120 0.000 0.000 0.295 215 V C -0.420 175.806 176.094 0.219 0.000 1.025 215 V CA -0.576 61.860 62.300 0.226 0.000 0.859 215 V CB 1.252 33.261 31.823 0.310 0.000 0.988 215 V HN 1.004 nan 8.190 nan 0.000 0.431 216 E N 4.746 125.041 120.200 0.157 0.000 2.446 216 E HA 0.616 4.966 4.350 0.000 0.000 0.276 216 E C -3.142 173.517 176.600 0.098 0.000 0.969 216 E CA -2.521 53.962 56.400 0.138 0.000 0.800 216 E CB 2.024 31.794 29.700 0.116 0.000 1.341 216 E HN 0.335 nan 8.360 nan 0.000 0.460 217 P HA 0.061 nan 4.420 nan 0.000 0.262 217 P C -0.801 176.530 177.300 0.052 0.000 1.182 217 P CA 0.346 63.481 63.100 0.058 0.000 0.761 217 P CB 0.224 31.955 31.700 0.051 0.000 0.795 218 K N 1.483 121.910 120.400 0.044 0.000 2.267 218 K HA 0.135 4.455 4.320 0.000 0.000 0.226 218 K C -0.289 176.329 176.600 0.031 0.000 1.767 218 K CA 0.131 56.440 56.287 0.036 0.000 0.718 218 K CB -1.001 31.523 32.500 0.039 0.000 1.393 218 K HN 0.218 nan 8.250 nan 0.000 0.367 219 S N -0.946 114.769 115.700 0.025 0.000 2.655 219 S HA 0.300 4.770 4.470 0.000 0.000 0.231 219 S C 0.731 175.338 174.600 0.012 0.000 1.044 219 S CA 0.495 58.706 58.200 0.018 0.000 0.910 219 S CB 0.075 63.284 63.200 0.016 0.000 0.833 219 S HN 0.883 nan 8.310 nan 0.000 0.581 220 C N 0.000 119.307 119.300 0.012 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.024 59.018 0.010 0.000 1.963 220 C CB 0.000 27.744 27.740 0.007 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568