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 3h6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPKSVDWRKK GYVTPVKNQK QcGSXWAFSA TGALEGQMFR KTGKLVSLSE DATA SEQUENCE QNLVDcSRPQ GNQGcNGGFM ARAFQYVKEN GGLDSEESYP YVAVDEIcKY DATA SEQUENCE RPENSVAQDT GFTVVAPGKE KALMKAVATV GPISVAMDAG HSSFQFYKSG DATA SEQUENCE IYFEPDcSSK NLDHGVLVVG YGFEGANSDN SKYWLVKNSW GPEWGSNGYV DATA SEQUENCE KIAKDKNNHc GIATAASYPN V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.924 176.870 0.090 0.000 1.165 1 L CA 0.000 54.886 54.840 0.077 0.000 0.813 1 L CB 0.000 42.117 42.059 0.096 0.000 0.961 2 P HA 0.201 nan 4.420 nan 0.000 0.269 2 P C -0.216 177.185 177.300 0.169 0.000 1.215 2 P CA -0.436 62.705 63.100 0.068 0.000 0.780 2 P CB 0.730 32.408 31.700 -0.036 0.000 0.898 3 K N -0.151 120.327 120.400 0.130 0.000 2.217 3 K HA 0.096 4.417 4.320 0.001 0.000 0.202 3 K C 0.503 177.261 176.600 0.263 0.000 1.051 3 K CA 0.831 57.250 56.287 0.221 0.000 0.952 3 K CB 0.056 32.697 32.500 0.236 0.000 0.736 3 K HN 0.337 nan 8.250 nan 0.000 0.453 4 S N -0.136 115.558 115.700 -0.011 0.000 2.546 4 S HA 0.568 5.039 4.470 0.001 0.000 0.274 4 S C -1.048 173.217 174.600 -0.557 0.000 1.121 4 S CA -0.768 57.241 58.200 -0.319 0.000 0.887 4 S CB 2.687 65.716 63.200 -0.287 0.000 1.094 4 S HN -0.141 nan 8.310 nan 0.000 0.474 5 V N 1.824 121.253 119.914 -0.807 0.000 3.012 5 V HA 0.659 4.779 4.120 0.001 0.000 0.307 5 V C -1.693 174.026 176.094 -0.625 0.000 1.166 5 V CA -0.670 61.138 62.300 -0.821 0.000 0.974 5 V CB 2.373 33.558 31.823 -1.064 0.000 1.040 5 V HN 0.913 nan 8.190 nan 0.000 0.428 6 D N 1.516 121.546 120.400 -0.617 0.000 2.318 6 D HA 0.233 4.873 4.640 0.001 0.000 0.233 6 D C 0.009 176.113 176.300 -0.328 0.000 1.348 6 D CA -0.420 53.365 54.000 -0.359 0.000 0.983 6 D CB 0.680 41.343 40.800 -0.228 0.000 1.416 6 D HN 0.464 nan 8.370 nan 0.000 0.558 7 W N 2.314 123.523 121.300 -0.151 0.000 2.421 7 W HA -0.037 4.624 4.660 0.001 0.000 0.270 7 W C 2.155 178.629 176.519 -0.074 0.000 1.233 7 W CA 0.125 57.353 57.345 -0.194 0.000 1.226 7 W CB 0.120 29.422 29.460 -0.263 0.000 1.121 7 W HN 0.269 nan 8.180 nan 0.000 0.579 8 R N 0.726 121.309 120.500 0.138 0.000 2.105 8 R HA -0.137 4.204 4.340 0.001 0.000 0.239 8 R C 1.899 178.218 176.300 0.033 0.000 1.135 8 R CA 1.305 57.449 56.100 0.073 0.000 0.967 8 R CB -0.498 29.792 30.300 -0.018 0.000 0.861 8 R HN 0.182 nan 8.270 nan 0.000 0.442 9 K N 0.731 121.124 120.400 -0.012 0.000 2.360 9 K HA -0.103 4.218 4.320 0.001 0.000 0.201 9 K C 1.337 177.959 176.600 0.036 0.000 1.046 9 K CA 0.937 57.211 56.287 -0.021 0.000 0.945 9 K CB 0.087 32.542 32.500 -0.076 0.000 0.750 9 K HN 0.209 nan 8.250 nan 0.000 0.464 10 K N -0.441 120.027 120.400 0.114 0.000 2.374 10 K HA 0.067 4.387 4.320 0.001 0.000 0.196 10 K C 0.694 177.433 176.600 0.232 0.000 1.023 10 K CA 0.458 56.901 56.287 0.261 0.000 1.103 10 K CB 0.995 33.755 32.500 0.435 0.000 0.848 10 K HN 0.278 nan 8.250 nan 0.000 0.528 11 G N 1.129 109.945 108.800 0.027 0.000 2.143 11 G HA2 -0.288 3.672 3.960 0.001 0.000 0.249 11 G HA3 -0.288 3.672 3.960 0.001 0.000 0.249 11 G C 0.344 174.736 174.900 -0.846 0.000 0.981 11 G CA -0.000 44.902 45.100 -0.329 0.000 0.665 11 G HN 0.313 nan 8.290 nan 0.000 0.528 12 Y N -0.269 119.708 120.300 -0.537 0.000 2.544 12 Y HA 0.380 4.931 4.550 0.001 0.000 0.286 12 Y C 1.470 177.246 175.900 -0.206 0.000 1.141 12 Y CA 0.681 58.522 58.100 -0.432 0.000 1.299 12 Y CB 0.711 39.122 38.460 -0.082 0.000 1.030 12 Y HN 0.215 nan 8.280 nan 0.000 0.543 13 V N 0.803 120.725 119.914 0.013 0.000 2.487 13 V HA 0.283 4.404 4.120 0.001 0.000 0.298 13 V C 0.242 176.364 176.094 0.046 0.000 1.028 13 V CA -1.200 61.145 62.300 0.075 0.000 0.860 13 V CB 1.241 33.165 31.823 0.169 0.000 0.991 13 V HN 0.183 nan 8.190 nan 0.000 0.427 14 T N 3.668 118.251 114.554 0.050 0.000 2.766 14 T HA 0.443 4.793 4.350 0.001 0.000 0.295 14 T C -2.267 172.482 174.700 0.081 0.000 1.024 14 T CA -1.320 60.809 62.100 0.048 0.000 1.018 14 T CB 0.728 69.621 68.868 0.041 0.000 1.002 14 T HN 0.450 nan 8.240 nan 0.000 0.532 15 P HA 0.185 nan 4.420 nan 0.000 0.271 15 P C -0.516 176.828 177.300 0.074 0.000 1.238 15 P CA -0.562 62.593 63.100 0.091 0.000 0.794 15 P CB 0.208 31.949 31.700 0.069 0.000 0.959 16 V N 1.976 121.931 119.914 0.069 0.000 2.572 16 V HA 0.055 4.176 4.120 0.001 0.000 0.291 16 V C 0.805 176.892 176.094 -0.013 0.000 1.039 16 V CA 0.494 62.786 62.300 -0.013 0.000 1.055 16 V CB -0.103 31.703 31.823 -0.028 0.000 0.969 16 V HN 0.454 nan 8.190 nan 0.000 0.482 17 K N 3.348 123.713 120.400 -0.057 0.000 2.210 17 K HA 0.471 4.792 4.320 0.001 0.000 0.236 17 K C -0.384 176.084 176.600 -0.219 0.000 1.016 17 K CA -0.980 55.266 56.287 -0.068 0.000 0.913 17 K CB 0.847 33.385 32.500 0.063 0.000 1.141 17 K HN 0.518 nan 8.250 nan 0.000 0.462 18 N N 1.589 120.148 118.700 -0.236 0.000 2.448 18 N HA 0.023 4.764 4.740 0.001 0.000 0.279 18 N C 0.055 175.349 175.510 -0.360 0.000 1.025 18 N CA -0.211 52.696 53.050 -0.238 0.000 0.898 18 N CB 1.574 40.031 38.487 -0.049 0.000 1.303 18 N HN 0.629 nan 8.380 nan 0.000 0.495 19 Q N 2.613 122.085 119.800 -0.548 0.000 2.378 19 Q HA 0.016 4.356 4.340 0.001 0.000 0.205 19 Q C 0.048 176.144 176.000 0.160 0.000 0.954 19 Q CA 0.536 56.140 55.803 -0.331 0.000 0.901 19 Q CB 0.110 28.650 28.738 -0.330 0.000 0.981 19 Q HN 0.500 nan 8.270 nan 0.000 0.483 20 K N 0.403 120.825 120.400 0.036 0.000 1.791 20 K HA -0.283 4.038 4.320 0.001 0.000 0.140 20 K C 0.970 177.568 176.600 -0.003 0.000 1.312 20 K CA 2.061 58.367 56.287 0.032 0.000 0.382 20 K CB -1.560 31.001 32.500 0.101 0.000 0.635 20 K HN 0.549 nan 8.250 nan 0.000 0.838 21 Q N 1.791 121.596 119.800 0.008 0.000 2.253 21 Q HA 0.128 4.469 4.340 0.001 0.000 0.210 21 Q C 0.208 176.209 176.000 0.002 0.000 0.907 21 Q CA 0.242 56.034 55.803 -0.020 0.000 0.948 21 Q CB -0.049 28.672 28.738 -0.029 0.000 1.033 21 Q HN 0.437 nan 8.270 nan 0.000 0.471 22 c N 0.214 118.846 118.600 0.053 0.000 2.417 22 c HA 0.776 5.347 4.570 0.001 0.000 0.324 22 c C 1.150 175.294 174.090 0.090 0.000 1.240 22 c CA -0.186 56.192 56.329 0.082 0.000 1.632 22 c CB 1.113 43.709 42.510 0.144 0.000 2.241 22 c HN 0.571 nan 8.230 nan 0.000 0.499 23 G N 4.647 113.499 108.800 0.085 0.000 3.455 23 G HA2 0.377 4.337 3.960 0.001 0.000 0.250 23 G HA3 0.377 4.337 3.960 0.001 0.000 0.250 23 G C 0.428 175.420 174.900 0.154 0.000 1.071 23 G CA 0.355 45.515 45.100 0.099 0.000 1.812 23 G HN 1.042 nan 8.290 nan 0.000 0.643 27 A N 1.570 123.654 122.820 -1.226 0.000 1.902 27 A HA 0.002 4.323 4.320 0.001 0.000 0.217 27 A C 1.764 178.984 177.584 -0.606 0.000 1.181 27 A CA 2.080 53.466 52.037 -1.084 0.000 0.623 27 A CB -1.311 16.783 19.000 -1.510 0.000 0.818 27 A HN 0.223 nan 8.150 nan 0.000 0.443 28 F N -0.085 119.586 119.950 -0.466 0.000 2.186 28 F HA -0.112 4.415 4.527 0.001 0.000 0.299 28 F C 2.943 178.615 175.800 -0.213 0.000 1.090 28 F CA 1.448 59.256 58.000 -0.320 0.000 1.307 28 F CB -0.287 38.522 39.000 -0.318 0.000 1.019 28 F HN 0.265 nan 8.300 nan 0.000 0.489 29 S N -0.108 115.569 115.700 -0.037 0.000 2.368 29 S HA -0.164 4.307 4.470 0.001 0.000 0.224 29 S C 2.303 176.924 174.600 0.034 0.000 1.029 29 S CA 1.162 59.342 58.200 -0.033 0.000 0.988 29 S CB -0.500 62.661 63.200 -0.066 0.000 0.838 29 S HN 0.292 nan 8.310 nan 0.000 0.462 30 A N 0.165 122.972 122.820 -0.022 0.000 1.873 30 A HA -0.037 4.284 4.320 0.001 0.000 0.215 30 A C 2.411 180.111 177.584 0.193 0.000 1.186 30 A CA 2.189 54.264 52.037 0.063 0.000 0.616 30 A CB -1.594 17.279 19.000 -0.213 0.000 0.823 30 A HN 0.542 nan 8.150 nan 0.000 0.442 31 T N -0.522 114.033 114.554 0.002 0.000 2.788 31 T HA -0.031 4.320 4.350 0.001 0.000 0.268 31 T C 1.868 176.586 174.700 0.030 0.000 1.044 31 T CA 1.633 63.719 62.100 -0.022 0.000 1.139 31 T CB -0.490 68.260 68.868 -0.196 0.000 0.867 31 T HN 0.580 nan 8.240 nan 0.000 0.454 32 G N 0.597 109.418 108.800 0.035 0.000 2.418 32 G HA2 -0.047 3.914 3.960 0.001 0.000 0.217 32 G HA3 -0.047 3.914 3.960 0.001 0.000 0.217 32 G C 1.786 176.738 174.900 0.086 0.000 1.158 32 G CA 0.923 46.056 45.100 0.056 0.000 0.771 32 G HN 0.574 nan 8.290 nan 0.000 0.545 33 A N 0.094 122.995 122.820 0.135 0.000 1.930 33 A HA 0.160 4.480 4.320 0.001 0.000 0.217 33 A C 2.301 179.927 177.584 0.069 0.000 1.175 33 A CA 1.458 53.569 52.037 0.123 0.000 0.627 33 A CB -0.328 18.808 19.000 0.227 0.000 0.815 33 A HN 0.373 nan 8.150 nan 0.000 0.443 34 L N 0.097 121.390 121.223 0.117 0.000 2.109 34 L HA -0.033 4.308 4.340 0.001 0.000 0.207 34 L C 2.079 178.981 176.870 0.054 0.000 1.086 34 L CA 1.958 56.842 54.840 0.073 0.000 0.760 34 L CB -0.645 41.497 42.059 0.138 0.000 0.910 34 L HN 0.497 nan 8.230 nan 0.000 0.437 35 E N -0.784 119.451 120.200 0.058 0.000 2.118 35 E HA -0.179 4.172 4.350 0.001 0.000 0.195 35 E C 2.058 178.689 176.600 0.052 0.000 0.992 35 E CA 0.999 57.429 56.400 0.050 0.000 0.804 35 E CB -0.444 29.281 29.700 0.042 0.000 0.741 35 E HN 0.655 nan 8.360 nan 0.000 0.458 36 G N 1.033 109.867 108.800 0.058 0.000 2.453 36 G HA2 -0.273 3.688 3.960 0.001 0.000 0.215 36 G HA3 -0.273 3.688 3.960 0.001 0.000 0.215 36 G C 1.522 176.447 174.900 0.042 0.000 1.201 36 G CA 0.427 45.581 45.100 0.090 0.000 0.784 36 G HN 0.081 nan 8.290 nan 0.000 0.545 37 Q N -0.255 119.551 119.800 0.010 0.000 2.124 37 Q HA 0.013 4.354 4.340 0.001 0.000 0.202 37 Q C 2.695 178.674 176.000 -0.034 0.000 0.977 37 Q CA 0.783 56.576 55.803 -0.016 0.000 0.850 37 Q CB -0.432 28.292 28.738 -0.024 0.000 0.901 37 Q HN 0.349 nan 8.270 nan 0.000 0.429 38 M N -0.721 118.872 119.600 -0.011 0.000 2.159 38 M HA -0.106 4.375 4.480 0.001 0.000 0.263 38 M C 2.020 178.288 176.300 -0.054 0.000 1.063 38 M CA 1.018 56.308 55.300 -0.017 0.000 1.110 38 M CB -1.057 31.554 32.600 0.018 0.000 1.374 38 M HN 0.157 nan 8.290 nan 0.000 0.411 39 F N 0.796 120.619 119.950 -0.211 0.000 2.146 39 F HA -0.180 4.348 4.527 0.001 0.000 0.298 39 F C 2.672 178.240 175.800 -0.387 0.000 1.096 39 F CA 1.649 59.459 58.000 -0.317 0.000 1.275 39 F CB -0.279 38.442 39.000 -0.464 0.000 1.008 39 F HN 0.062 nan 8.300 nan 0.000 0.480 40 R N 0.797 121.061 120.500 -0.392 0.000 2.091 40 R HA -0.217 4.124 4.340 0.001 0.000 0.238 40 R C 2.441 178.594 176.300 -0.246 0.000 1.136 40 R CA 1.963 57.882 56.100 -0.302 0.000 0.959 40 R CB -0.385 29.885 30.300 -0.051 0.000 0.856 40 R HN 0.304 nan 8.270 nan 0.000 0.437 41 K N -0.524 119.763 120.400 -0.189 0.000 2.044 41 K HA -0.080 4.240 4.320 0.001 0.000 0.204 41 K C 1.653 178.150 176.600 -0.171 0.000 1.049 41 K CA 1.807 58.011 56.287 -0.139 0.000 0.945 41 K CB 0.054 32.504 32.500 -0.084 0.000 0.724 41 K HN 0.374 nan 8.250 nan 0.000 0.440 42 T N -4.126 110.303 114.554 -0.208 0.000 3.022 42 T HA 0.239 4.589 4.350 0.001 0.000 0.250 42 T C 1.255 175.789 174.700 -0.277 0.000 1.060 42 T CA 0.632 62.620 62.100 -0.186 0.000 1.013 42 T CB 0.661 69.460 68.868 -0.116 0.000 0.982 42 T HN 0.408 nan 8.240 nan 0.000 0.508 43 G N 1.405 109.881 108.800 -0.540 0.000 2.176 43 G HA2 -0.227 3.734 3.960 0.001 0.000 0.253 43 G HA3 -0.227 3.734 3.960 0.001 0.000 0.253 43 G C -0.079 174.568 174.900 -0.423 0.000 0.979 43 G CA 0.183 44.859 45.100 -0.707 0.000 0.641 43 G HN 0.672 nan 8.290 nan 0.000 0.530 44 K N -0.249 120.046 120.400 -0.175 0.000 2.182 44 K HA 0.653 4.974 4.320 0.001 0.000 0.262 44 K C -0.732 176.039 176.600 0.285 0.000 0.957 44 K CA -0.985 55.356 56.287 0.089 0.000 0.842 44 K CB 2.226 34.746 32.500 0.034 0.000 1.099 44 K HN 0.098 nan 8.250 nan 0.000 0.438 45 L N 4.088 125.502 121.223 0.319 0.000 2.255 45 L HA 0.313 4.653 4.340 0.001 0.000 0.289 45 L C -1.300 175.628 176.870 0.097 0.000 1.046 45 L CA -0.337 54.618 54.840 0.192 0.000 0.816 45 L CB 1.135 43.210 42.059 0.028 0.000 1.197 45 L HN 0.301 nan 8.230 nan 0.000 0.427 46 V N 3.832 123.793 119.914 0.078 0.000 2.531 46 V HA 0.398 4.519 4.120 0.001 0.000 0.301 46 V C 0.164 176.285 176.094 0.045 0.000 1.034 46 V CA -0.703 61.632 62.300 0.057 0.000 0.865 46 V CB 1.698 33.554 31.823 0.055 0.000 0.995 46 V HN 0.770 nan 8.190 nan 0.000 0.424 47 S N 5.301 121.024 115.700 0.038 0.000 2.516 47 S HA 0.474 4.944 4.470 0.001 0.000 0.282 47 S C -0.225 174.386 174.600 0.019 0.000 1.286 47 S CA -0.316 57.900 58.200 0.026 0.000 1.066 47 S CB -0.198 63.020 63.200 0.029 0.000 0.884 47 S HN 0.490 nan 8.310 nan 0.000 0.491 48 L N 3.560 124.780 121.223 -0.004 0.000 2.416 48 L HA 0.459 4.799 4.340 0.001 0.000 0.262 48 L C 0.756 177.581 176.870 -0.075 0.000 1.093 48 L CA -0.764 54.066 54.840 -0.016 0.000 0.801 48 L CB 1.099 43.151 42.059 -0.011 0.000 1.191 48 L HN 0.546 nan 8.230 nan 0.000 0.459 49 S N -0.198 115.458 115.700 -0.074 0.000 2.400 49 S HA 0.127 4.598 4.470 0.001 0.000 0.295 49 S C 0.606 175.030 174.600 -0.293 0.000 1.113 49 S CA -0.556 57.556 58.200 -0.146 0.000 1.064 49 S CB 0.482 63.616 63.200 -0.110 0.000 0.990 49 S HN 0.594 nan 8.310 nan 0.000 0.502 50 E N 3.195 123.135 120.200 -0.434 0.000 2.152 50 E HA -0.076 4.274 4.350 0.001 0.000 0.192 50 E C 1.868 178.232 176.600 -0.393 0.000 0.983 50 E CA 0.678 56.705 56.400 -0.622 0.000 0.818 50 E CB -0.113 28.816 29.700 -1.286 0.000 0.758 50 E HN 0.704 nan 8.360 nan 0.000 0.467 51 Q N 0.877 120.563 119.800 -0.189 0.000 2.135 51 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 51 Q C 1.752 177.443 176.000 -0.514 0.000 0.981 51 Q CA 1.938 57.644 55.803 -0.162 0.000 0.856 51 Q CB -0.314 28.419 28.738 -0.009 0.000 0.902 51 Q HN 0.410 nan 8.270 nan 0.000 0.425 52 N N -1.202 116.971 118.700 -0.879 0.000 2.043 52 N HA -0.167 4.574 4.740 0.001 0.000 0.193 52 N C 1.642 176.884 175.510 -0.446 0.000 1.037 52 N CA 1.297 53.812 53.050 -0.893 0.000 0.851 52 N CB -0.107 38.060 38.487 -0.533 0.000 1.027 52 N HN 0.265 nan 8.380 nan 0.000 0.422 53 L N 0.681 121.687 121.223 -0.361 0.000 2.012 53 L HA -0.169 4.172 4.340 0.001 0.000 0.210 53 L C 2.662 179.453 176.870 -0.132 0.000 1.073 53 L CA 1.393 56.059 54.840 -0.289 0.000 0.748 53 L CB -0.881 41.047 42.059 -0.218 0.000 0.891 53 L HN 0.297 nan 8.230 nan 0.000 0.431 54 V N -1.500 118.331 119.914 -0.138 0.000 2.427 54 V HA -0.210 3.910 4.120 0.001 0.000 0.248 54 V C 1.916 178.023 176.094 0.021 0.000 1.051 54 V CA 2.089 64.420 62.300 0.052 0.000 1.048 54 V CB -0.436 31.408 31.823 0.036 0.000 0.666 54 V HN 0.340 nan 8.190 nan 0.000 0.456 55 D N -0.008 120.367 120.400 -0.043 0.000 2.149 55 D HA -0.049 4.592 4.640 0.001 0.000 0.201 55 D C 1.863 178.154 176.300 -0.015 0.000 0.972 55 D CA 1.895 55.907 54.000 0.019 0.000 0.835 55 D CB -0.274 40.608 40.800 0.137 0.000 0.966 55 D HN 0.639 nan 8.370 nan 0.000 0.476 56 c N 0.014 118.528 118.600 -0.144 0.000 3.228 56 c HA 0.180 4.751 4.570 0.001 0.000 0.290 56 c C 1.842 175.715 174.090 -0.363 0.000 1.301 56 c CA -0.145 56.068 56.329 -0.194 0.000 1.703 56 c CB -0.594 41.816 42.510 -0.167 0.000 2.141 56 c HN 0.251 nan 8.230 nan 0.000 0.656 57 S N 0.240 115.684 115.700 -0.427 0.000 2.622 57 S HA 0.156 4.626 4.470 0.001 0.000 0.236 57 S C 1.215 175.742 174.600 -0.122 0.000 0.956 57 S CA -0.256 57.754 58.200 -0.318 0.000 0.971 57 S CB -0.480 62.500 63.200 -0.366 0.000 0.782 57 S HN 0.568 nan 8.310 nan 0.000 0.468 58 R N 1.708 122.162 120.500 -0.077 0.000 2.092 58 R HA 0.046 4.387 4.340 0.001 0.000 0.231 58 R C -0.903 175.382 176.300 -0.025 0.000 1.119 58 R CA 1.354 57.422 56.100 -0.052 0.000 0.970 58 R CB -1.527 28.757 30.300 -0.027 0.000 0.864 58 R HN 0.396 nan 8.270 nan 0.000 0.440 59 P HA -0.130 nan 4.420 nan 0.000 0.219 59 P C 0.537 177.849 177.300 0.020 0.000 1.146 59 P CA 1.173 64.289 63.100 0.027 0.000 0.808 59 P CB 0.160 31.896 31.700 0.060 0.000 0.779 60 Q N -1.667 118.149 119.800 0.027 0.000 2.444 60 Q HA 0.295 4.635 4.340 0.001 0.000 0.206 60 Q C 1.319 177.295 176.000 -0.041 0.000 0.948 60 Q CA 0.854 56.666 55.803 0.014 0.000 0.946 60 Q CB -0.638 28.136 28.738 0.060 0.000 1.027 60 Q HN 0.220 nan 8.270 nan 0.000 0.513 61 G N -0.434 108.330 108.800 -0.060 0.000 2.148 61 G HA2 -0.199 3.762 3.960 0.001 0.000 0.203 61 G HA3 -0.199 3.762 3.960 0.001 0.000 0.203 61 G C -0.111 174.708 174.900 -0.134 0.000 0.993 61 G CA -0.352 44.703 45.100 -0.076 0.000 0.661 61 G HN 0.234 nan 8.290 nan 0.000 0.518 62 N N -0.008 118.559 118.700 -0.221 0.000 2.482 62 N HA 0.568 5.309 4.740 0.001 0.000 0.279 62 N C 0.350 175.702 175.510 -0.265 0.000 1.182 62 N CA -0.197 52.599 53.050 -0.424 0.000 0.969 62 N CB 0.930 38.968 38.487 -0.748 0.000 1.201 62 N HN 0.093 nan 8.380 nan 0.000 0.523 63 Q N 0.345 119.984 119.800 -0.268 0.000 2.144 63 Q HA 0.260 4.600 4.340 0.001 0.000 0.305 63 Q C 0.768 176.792 176.000 0.039 0.000 0.876 63 Q CA -0.447 55.300 55.803 -0.092 0.000 1.130 63 Q CB 0.360 29.048 28.738 -0.083 0.000 1.267 63 Q HN 0.944 nan 8.270 nan 0.000 0.433 64 G N 0.953 109.858 108.800 0.174 0.000 2.634 64 G HA2 -0.411 3.550 3.960 0.001 0.000 0.309 64 G HA3 -0.411 3.550 3.960 0.001 0.000 0.309 64 G C 1.073 176.194 174.900 0.368 0.000 1.265 64 G CA 0.396 45.689 45.100 0.322 0.000 0.998 64 G HN 0.462 nan 8.290 nan 0.000 0.551 65 c N 0.938 119.656 118.600 0.196 0.000 2.422 65 c HA 0.036 4.607 4.570 0.001 0.000 0.286 65 c C 2.463 176.638 174.090 0.142 0.000 1.412 65 c CA 1.389 57.811 56.329 0.156 0.000 1.786 65 c CB -1.856 40.703 42.510 0.081 0.000 1.835 65 c HN 0.623 nan 8.230 nan 0.000 0.533 66 N N -0.253 118.516 118.700 0.116 0.000 2.412 66 N HA 0.298 5.039 4.740 0.001 0.000 0.184 66 N C 0.720 176.253 175.510 0.037 0.000 1.101 66 N CA 0.494 53.577 53.050 0.055 0.000 0.881 66 N CB 0.257 38.752 38.487 0.015 0.000 0.969 66 N HN 0.623 nan 8.380 nan 0.000 0.459 67 G N -1.019 107.853 108.800 0.120 0.000 2.371 67 G HA2 0.320 4.281 3.960 0.001 0.000 0.663 67 G HA3 0.320 4.281 3.960 0.001 0.000 0.663 67 G C -0.620 173.932 174.900 -0.581 0.000 1.311 67 G CA -0.730 44.369 45.100 -0.000 0.000 0.985 67 G HN 0.430 nan 8.290 nan 0.000 0.566 68 G N -2.006 106.148 108.800 -1.078 0.000 2.356 68 G HA2 0.655 4.615 3.960 0.001 0.000 0.281 68 G HA3 0.655 4.615 3.960 0.001 0.000 0.281 68 G C -1.889 172.246 174.900 -1.275 0.000 1.246 68 G CA -0.210 44.020 45.100 -1.450 0.000 0.889 68 G HN 1.284 nan 8.290 nan 0.000 0.486 69 F N 0.157 119.669 119.950 -0.730 0.000 2.547 69 F HA 0.523 5.051 4.527 0.001 0.000 0.316 69 F C 1.288 176.889 175.800 -0.332 0.000 1.121 69 F CA -0.813 56.962 58.000 -0.375 0.000 0.911 69 F CB 2.390 41.191 39.000 -0.332 0.000 1.179 69 F HN 0.333 nan 8.300 nan 0.000 0.443 70 M N 1.904 121.454 119.600 -0.085 0.000 2.082 70 M HA -0.196 4.285 4.480 0.001 0.000 0.258 70 M C 2.306 178.064 176.300 -0.904 0.000 1.069 70 M CA 2.187 57.238 55.300 -0.416 0.000 1.102 70 M CB -0.742 31.647 32.600 -0.351 0.000 1.336 70 M HN 0.789 nan 8.290 nan 0.000 0.404 71 A N -0.021 122.426 122.820 -0.622 0.000 1.908 71 A HA -0.211 4.110 4.320 0.001 0.000 0.218 71 A C 2.288 179.445 177.584 -0.712 0.000 1.181 71 A CA 1.947 53.438 52.037 -0.910 0.000 0.627 71 A CB -0.664 17.808 19.000 -0.881 0.000 0.818 71 A HN 0.516 nan 8.150 nan 0.000 0.445 72 R N -0.657 119.610 120.500 -0.389 0.000 2.148 72 R HA 0.004 4.344 4.340 0.001 0.000 0.227 72 R C 2.414 178.635 176.300 -0.131 0.000 1.103 72 R CA 0.950 56.925 56.100 -0.209 0.000 0.983 72 R CB -0.403 29.797 30.300 -0.167 0.000 0.874 72 R HN 0.529 nan 8.270 nan 0.000 0.451 73 A N 0.996 123.692 122.820 -0.207 0.000 1.873 73 A HA -0.135 4.186 4.320 0.001 0.000 0.215 73 A C 1.724 179.339 177.584 0.052 0.000 1.186 73 A CA 1.114 53.127 52.037 -0.041 0.000 0.616 73 A CB -0.503 18.484 19.000 -0.021 0.000 0.823 73 A HN 0.154 nan 8.150 nan 0.000 0.442 74 F N -0.007 119.956 119.950 0.022 0.000 2.216 74 F HA -0.145 4.383 4.527 0.001 0.000 0.300 74 F C 2.493 178.376 175.800 0.139 0.000 1.085 74 F CA 1.416 59.457 58.000 0.069 0.000 1.326 74 F CB -1.064 37.957 39.000 0.034 0.000 1.027 74 F HN 0.311 nan 8.300 nan 0.000 0.497 75 Q N -0.328 119.628 119.800 0.260 0.000 2.079 75 Q HA -0.235 4.106 4.340 0.001 0.000 0.200 75 Q C 2.208 178.295 176.000 0.144 0.000 0.974 75 Q CA 1.668 57.614 55.803 0.238 0.000 0.840 75 Q CB -0.922 27.934 28.738 0.197 0.000 0.898 75 Q HN 0.509 nan 8.270 nan 0.000 0.430 76 Y N -0.339 119.981 120.300 0.032 0.000 2.128 76 Y HA -0.217 4.333 4.550 0.001 0.000 0.284 76 Y C 1.855 177.749 175.900 -0.011 0.000 1.154 76 Y CA 1.873 59.971 58.100 -0.004 0.000 1.149 76 Y CB -0.453 37.994 38.460 -0.022 0.000 0.976 76 Y HN -0.002 nan 8.280 nan 0.000 0.505 77 V N 1.632 121.515 119.914 -0.053 0.000 2.332 77 V HA -0.332 3.788 4.120 0.001 0.000 0.248 77 V C 2.581 178.572 176.094 -0.171 0.000 1.055 77 V CA 2.368 64.575 62.300 -0.156 0.000 1.038 77 V CB -0.789 31.091 31.823 0.096 0.000 0.651 77 V HN 0.418 nan 8.190 nan 0.000 0.450 78 K N 0.292 120.663 120.400 -0.048 0.000 2.002 78 K HA -0.238 4.083 4.320 0.001 0.000 0.209 78 K C 2.101 178.644 176.600 -0.096 0.000 1.048 78 K CA 2.176 58.443 56.287 -0.035 0.000 0.930 78 K CB -0.180 32.344 32.500 0.040 0.000 0.714 78 K HN 0.589 nan 8.250 nan 0.000 0.438 79 E N 0.052 120.178 120.200 -0.124 0.000 2.204 79 E HA -0.156 4.195 4.350 0.001 0.000 0.194 79 E C 1.739 178.209 176.600 -0.216 0.000 0.989 79 E CA 0.959 57.279 56.400 -0.132 0.000 0.824 79 E CB -0.089 29.561 29.700 -0.083 0.000 0.756 79 E HN 0.321 nan 8.360 nan 0.000 0.477 80 N N -0.299 118.145 118.700 -0.427 0.000 2.416 80 N HA -0.063 4.678 4.740 0.001 0.000 0.177 80 N C 1.087 176.404 175.510 -0.323 0.000 1.036 80 N CA 1.163 53.883 53.050 -0.549 0.000 0.901 80 N CB 0.428 38.167 38.487 -1.245 0.000 0.976 80 N HN 0.193 nan 8.380 nan 0.000 0.444 81 G N -2.048 106.618 108.800 -0.224 0.000 2.159 81 G HA2 -0.070 3.891 3.960 0.001 0.000 0.256 81 G HA3 -0.070 3.891 3.960 0.001 0.000 0.256 81 G C 0.389 175.264 174.900 -0.042 0.000 0.977 81 G CA 0.395 45.442 45.100 -0.088 0.000 0.652 81 G HN 0.901 nan 8.290 nan 0.000 0.531 82 G N -1.738 106.982 108.800 -0.134 0.000 2.315 82 G HA2 0.614 4.574 3.960 0.001 0.000 0.294 82 G HA3 0.614 4.574 3.960 0.001 0.000 0.294 82 G C -1.983 172.887 174.900 -0.050 0.000 1.300 82 G CA 0.068 45.165 45.100 -0.005 0.000 0.843 82 G HN 1.541 nan 8.290 nan 0.000 0.527 83 L N 0.088 121.412 121.223 0.169 0.000 2.513 83 L HA 0.654 4.994 4.340 0.001 0.000 0.261 83 L C -1.348 175.702 176.870 0.300 0.000 0.945 83 L CA -0.692 54.286 54.840 0.229 0.000 0.848 83 L CB 2.212 44.358 42.059 0.145 0.000 1.334 83 L HN 0.572 nan 8.230 nan 0.000 0.407 84 D N 1.678 122.296 120.400 0.364 0.000 2.339 84 D HA 0.343 4.984 4.640 0.001 0.000 0.245 84 D C -0.060 176.335 176.300 0.159 0.000 1.115 84 D CA 0.144 54.307 54.000 0.272 0.000 0.917 84 D CB 1.435 42.457 40.800 0.369 0.000 1.192 84 D HN 0.640 nan 8.370 nan 0.000 0.428 85 S N 0.416 116.193 115.700 0.129 0.000 2.585 85 S HA 0.009 4.479 4.470 0.001 0.000 0.273 85 S C 1.175 175.832 174.600 0.096 0.000 1.339 85 S CA -0.502 57.752 58.200 0.090 0.000 1.028 85 S CB 1.567 64.812 63.200 0.075 0.000 0.906 85 S HN 0.412 nan 8.310 nan 0.000 0.528 86 E N 1.130 121.367 120.200 0.062 0.000 2.097 86 E HA -0.251 4.100 4.350 0.001 0.000 0.196 86 E C 1.887 178.545 176.600 0.097 0.000 1.000 86 E CA 2.142 58.580 56.400 0.063 0.000 0.804 86 E CB -0.359 29.364 29.700 0.039 0.000 0.740 86 E HN 0.903 nan 8.360 nan 0.000 0.454 87 E N -0.503 119.746 120.200 0.081 0.000 2.085 87 E HA -0.198 4.153 4.350 0.001 0.000 0.194 87 E C 1.860 178.509 176.600 0.082 0.000 0.994 87 E CA 1.709 58.153 56.400 0.074 0.000 0.801 87 E CB -0.221 29.512 29.700 0.057 0.000 0.743 87 E HN 0.353 nan 8.360 nan 0.000 0.453 88 S N -1.057 114.699 115.700 0.094 0.000 2.470 88 S HA -0.107 4.364 4.470 0.001 0.000 0.225 88 S C 0.500 175.179 174.600 0.133 0.000 1.006 88 S CA 0.037 58.288 58.200 0.085 0.000 0.934 88 S CB 0.157 63.400 63.200 0.071 0.000 0.778 88 S HN 0.384 nan 8.310 nan 0.000 0.517 89 Y N 3.229 123.554 120.300 0.042 0.000 2.544 89 Y HA 0.474 5.025 4.550 0.001 0.000 0.347 89 Y C -2.971 172.964 175.900 0.059 0.000 1.089 89 Y CA -3.562 54.568 58.100 0.050 0.000 1.230 89 Y CB 0.970 39.474 38.460 0.072 0.000 1.101 89 Y HN 0.100 nan 8.280 nan 0.000 0.641 90 P HA -0.009 nan 4.420 nan 0.000 0.269 90 P C -0.588 176.855 177.300 0.239 0.000 1.209 90 P CA 0.200 63.428 63.100 0.212 0.000 0.776 90 P CB 1.061 32.842 31.700 0.136 0.000 0.876 91 Y N 2.998 123.337 120.300 0.064 0.000 2.465 91 Y HA 0.153 4.704 4.550 0.001 0.000 0.331 91 Y C 1.341 177.278 175.900 0.060 0.000 1.102 91 Y CA -0.030 58.096 58.100 0.042 0.000 1.358 91 Y CB 0.563 39.055 38.460 0.052 0.000 1.213 91 Y HN 0.209 nan 8.280 nan 0.000 0.525 92 V N 2.284 121.878 119.914 -0.534 0.000 3.432 92 V HA 0.433 4.554 4.120 0.001 0.000 0.298 92 V C 0.919 176.666 176.094 -0.579 0.000 1.464 92 V CA 0.070 62.133 62.300 -0.395 0.000 1.046 92 V CB -0.217 31.508 31.823 -0.163 0.000 0.887 92 V HN 1.244 nan 8.190 nan 0.000 0.441 93 A N 0.170 122.301 122.820 -1.149 0.000 2.872 93 A HA -0.066 4.255 4.320 0.001 0.000 0.273 93 A C 0.437 177.864 177.584 -0.261 0.000 1.442 93 A CA 1.360 52.957 52.037 -0.732 0.000 0.801 93 A CB -2.523 16.253 19.000 -0.374 0.000 1.031 93 A HN 2.159 nan 8.150 nan 0.000 0.582 94 V N -3.829 115.961 119.914 -0.206 0.000 3.049 94 V HA 0.724 4.844 4.120 0.001 0.000 0.309 94 V C -0.443 175.622 176.094 -0.047 0.000 1.148 94 V CA -1.141 61.106 62.300 -0.088 0.000 0.990 94 V CB 1.977 33.757 31.823 -0.072 0.000 1.039 94 V HN 0.282 nan 8.190 nan 0.000 0.430 95 D N 3.010 123.404 120.400 -0.009 0.000 2.401 95 D HA 0.361 5.002 4.640 0.001 0.000 0.254 95 D C -0.070 176.238 176.300 0.014 0.000 1.192 95 D CA 0.646 54.654 54.000 0.014 0.000 0.885 95 D CB 1.184 41.999 40.800 0.024 0.000 1.147 95 D HN 0.767 nan 8.370 nan 0.000 0.478 96 E N 0.780 120.999 120.200 0.032 0.000 2.423 96 E HA 0.396 4.747 4.350 0.001 0.000 0.269 96 E C -0.116 176.521 176.600 0.062 0.000 0.948 96 E CA -1.079 55.345 56.400 0.040 0.000 0.802 96 E CB 2.250 31.976 29.700 0.043 0.000 1.339 96 E HN 0.321 nan 8.360 nan 0.000 0.445 97 I N 1.180 121.783 120.570 0.055 0.000 2.692 97 I HA -0.017 4.154 4.170 0.001 0.000 0.284 97 I C 0.222 176.404 176.117 0.108 0.000 1.159 97 I CA -0.179 61.159 61.300 0.064 0.000 1.423 97 I CB 0.438 38.462 38.000 0.040 0.000 1.380 97 I HN 0.555 nan 8.210 nan 0.000 0.580 98 c N 8.098 126.775 118.600 0.127 0.000 2.523 98 c HA 0.034 4.605 4.570 0.001 0.000 0.406 98 c C 0.939 175.137 174.090 0.179 0.000 1.449 98 c CA 0.166 56.617 56.329 0.204 0.000 1.588 98 c CB -1.086 41.535 42.510 0.185 0.000 2.514 98 c HN 0.863 nan 8.230 nan 0.000 0.606 99 K N 4.580 125.108 120.400 0.215 0.000 2.706 99 K HA 0.067 4.388 4.320 0.001 0.000 0.203 99 K C -0.388 176.219 176.600 0.012 0.000 1.102 99 K CA -0.280 55.982 56.287 -0.042 0.000 1.058 99 K CB 0.349 32.643 32.500 -0.343 0.000 0.779 99 K HN 0.817 nan 8.250 nan 0.000 0.483 100 Y N 2.086 122.526 120.300 0.233 0.000 2.712 100 Y HA -0.075 4.475 4.550 0.001 0.000 0.333 100 Y C -0.331 175.645 175.900 0.127 0.000 1.225 100 Y CA 0.470 58.741 58.100 0.286 0.000 1.499 100 Y CB 0.484 39.129 38.460 0.308 0.000 1.288 100 Y HN -0.001 nan 8.280 nan 0.000 0.575 101 R N 7.441 127.502 120.500 -0.731 0.000 2.473 101 R HA 0.206 4.547 4.340 0.001 0.000 0.303 101 R C -2.259 173.503 176.300 -0.897 0.000 1.002 101 R CA -1.807 53.905 56.100 -0.646 0.000 0.884 101 R CB 1.595 31.722 30.300 -0.288 0.000 1.173 101 R HN 0.478 nan 8.270 nan 0.000 0.464 102 P HA -0.267 nan 4.420 nan 0.000 0.216 102 P C 1.016 178.218 177.300 -0.164 0.000 1.153 102 P CA 1.205 64.107 63.100 -0.330 0.000 0.858 102 P CB 0.298 31.945 31.700 -0.090 0.000 0.789 103 E N -0.793 119.316 120.200 -0.152 0.000 2.331 103 E HA -0.186 4.165 4.350 0.001 0.000 0.199 103 E C 0.779 177.342 176.600 -0.060 0.000 1.008 103 E CA 1.253 57.606 56.400 -0.078 0.000 0.843 103 E CB -1.026 28.634 29.700 -0.066 0.000 0.761 103 E HN 0.290 nan 8.360 nan 0.000 0.507 104 N N 0.741 119.386 118.700 -0.091 0.000 2.205 104 N HA -0.011 4.729 4.740 0.001 0.000 0.201 104 N C -0.067 175.464 175.510 0.035 0.000 1.128 104 N CA 0.159 53.193 53.050 -0.026 0.000 0.867 104 N CB 0.720 39.193 38.487 -0.024 0.000 0.996 104 N HN 0.076 nan 8.380 nan 0.000 0.503 105 S N 0.909 116.638 115.700 0.049 0.000 2.537 105 S HA 0.111 4.582 4.470 0.001 0.000 0.286 105 S C 1.105 175.770 174.600 0.107 0.000 1.299 105 S CA -0.276 58.023 58.200 0.164 0.000 1.067 105 S CB 0.432 63.770 63.200 0.230 0.000 0.864 105 S HN 0.146 nan 8.310 nan 0.000 0.494 106 V N 1.994 121.974 119.914 0.109 0.000 3.252 106 V HA 0.788 4.908 4.120 0.001 0.000 0.320 106 V C 0.206 176.339 176.094 0.065 0.000 1.459 106 V CA 0.234 62.578 62.300 0.073 0.000 1.095 106 V CB -0.732 31.129 31.823 0.063 0.000 0.997 106 V HN 1.018 nan 8.190 nan 0.000 0.469 107 A N 0.050 122.917 122.820 0.079 0.000 2.609 107 A HA 0.909 5.229 4.320 0.001 0.000 0.291 107 A C -1.181 176.438 177.584 0.060 0.000 1.096 107 A CA -0.623 51.451 52.037 0.062 0.000 0.684 107 A CB 2.084 21.125 19.000 0.067 0.000 1.282 107 A HN 0.398 nan 8.150 nan 0.000 0.412 108 Q N -0.382 119.442 119.800 0.040 0.000 2.522 108 Q HA 0.520 4.861 4.340 0.001 0.000 0.285 108 Q C -2.164 173.849 176.000 0.022 0.000 0.982 108 Q CA -0.730 55.089 55.803 0.027 0.000 0.805 108 Q CB 2.875 31.623 28.738 0.016 0.000 1.457 108 Q HN 0.930 nan 8.270 nan 0.000 0.394 109 D N -1.626 118.786 120.400 0.022 0.000 2.602 109 D HA 0.292 4.932 4.640 0.001 0.000 0.236 109 D C -0.128 176.179 176.300 0.013 0.000 1.209 109 D CA -0.622 53.388 54.000 0.017 0.000 0.831 109 D CB 1.242 42.057 40.800 0.024 0.000 1.478 109 D HN 0.450 nan 8.370 nan 0.000 0.438 110 T N -2.079 112.473 114.554 -0.004 0.000 3.176 110 T HA 0.598 4.948 4.350 0.001 0.000 0.263 110 T C 0.917 175.601 174.700 -0.026 0.000 1.021 110 T CA 0.309 62.399 62.100 -0.018 0.000 0.905 110 T CB -0.668 68.179 68.868 -0.034 0.000 1.057 110 T HN 1.264 nan 8.240 nan 0.000 0.558 111 G N 1.364 110.179 108.800 0.025 0.000 2.265 111 G HA2 0.333 4.294 3.960 0.001 0.000 0.246 111 G HA3 0.333 4.294 3.960 0.001 0.000 0.246 111 G C -1.166 173.767 174.900 0.055 0.000 1.299 111 G CA -0.455 44.658 45.100 0.022 0.000 1.117 111 G HN 0.875 nan 8.290 nan 0.000 0.485 112 F N -2.700 117.202 119.950 -0.080 0.000 2.789 112 F HA 0.884 5.412 4.527 0.001 0.000 0.319 112 F C -0.342 175.303 175.800 -0.259 0.000 1.168 112 F CA -0.733 57.151 58.000 -0.193 0.000 0.934 112 F CB 1.244 40.221 39.000 -0.040 0.000 1.375 112 F HN 0.624 nan 8.300 nan 0.000 0.480 113 T N 1.170 115.517 114.554 -0.345 0.000 2.887 113 T HA 0.674 5.025 4.350 0.001 0.000 0.288 113 T C -1.264 173.293 174.700 -0.238 0.000 1.021 113 T CA -0.665 61.150 62.100 -0.475 0.000 1.000 113 T CB 2.154 70.466 68.868 -0.927 0.000 1.034 113 T HN 0.576 nan 8.240 nan 0.000 0.467 114 V N 2.704 122.569 119.914 -0.083 0.000 2.459 114 V HA 0.412 4.533 4.120 0.001 0.000 0.295 114 V C 0.039 176.159 176.094 0.044 0.000 1.029 114 V CA -0.769 61.560 62.300 0.049 0.000 0.874 114 V CB 1.885 33.764 31.823 0.093 0.000 0.985 114 V HN 0.706 nan 8.190 nan 0.000 0.438 115 V N 4.167 124.139 119.914 0.096 0.000 2.583 115 V HA 0.411 4.531 4.120 0.001 0.000 0.287 115 V C 0.933 177.070 176.094 0.070 0.000 1.051 115 V CA -0.359 62.009 62.300 0.113 0.000 1.010 115 V CB 1.480 33.382 31.823 0.132 0.000 0.988 115 V HN 1.068 nan 8.190 nan 0.000 0.478 116 A N 8.211 131.070 122.820 0.065 0.000 2.573 116 A HA 0.233 4.553 4.320 0.001 0.000 0.250 116 A C -2.122 175.488 177.584 0.042 0.000 1.049 116 A CA -0.566 51.499 52.037 0.047 0.000 0.767 116 A CB -0.716 18.313 19.000 0.047 0.000 0.965 116 A HN 0.705 nan 8.150 nan 0.000 0.514 117 P HA 0.218 nan 4.420 nan 0.000 0.261 117 P C 1.077 178.395 177.300 0.029 0.000 1.183 117 P CA 1.656 64.772 63.100 0.027 0.000 0.761 117 P CB 0.452 32.165 31.700 0.021 0.000 0.785 118 G N 1.922 110.738 108.800 0.027 0.000 2.162 118 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 118 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 118 G C -0.050 174.882 174.900 0.053 0.000 0.976 118 G CA -0.174 44.948 45.100 0.037 0.000 0.655 118 G HN 0.519 nan 8.290 nan 0.000 0.533 119 K N 0.861 121.294 120.400 0.054 0.000 2.299 119 K HA 0.365 4.686 4.320 0.001 0.000 0.268 119 K C 1.035 177.698 176.600 0.104 0.000 1.075 119 K CA -0.490 55.841 56.287 0.073 0.000 0.936 119 K CB 1.370 33.908 32.500 0.064 0.000 1.228 119 K HN 0.458 nan 8.250 nan 0.000 0.454 120 E N 1.736 122.028 120.200 0.153 0.000 2.153 120 E HA -0.177 4.174 4.350 0.001 0.000 0.194 120 E C 0.915 177.670 176.600 0.259 0.000 0.988 120 E CA 1.386 57.957 56.400 0.285 0.000 0.811 120 E CB 0.214 30.120 29.700 0.343 0.000 0.746 120 E HN 0.400 nan 8.360 nan 0.000 0.466 121 K N 0.505 120.987 120.400 0.137 0.000 2.103 121 K HA -0.040 4.280 4.320 0.001 0.000 0.204 121 K C 2.107 178.765 176.600 0.097 0.000 1.052 121 K CA 0.994 57.331 56.287 0.084 0.000 0.945 121 K CB -0.025 32.502 32.500 0.044 0.000 0.722 121 K HN 0.016 nan 8.250 nan 0.000 0.443 122 A N 1.161 124.039 122.820 0.098 0.000 1.969 122 A HA -0.104 4.216 4.320 0.001 0.000 0.218 122 A C 2.066 179.721 177.584 0.118 0.000 1.169 122 A CA 0.957 53.051 52.037 0.096 0.000 0.635 122 A CB -0.380 18.670 19.000 0.083 0.000 0.810 122 A HN 0.236 nan 8.150 nan 0.000 0.445 123 L N -0.839 120.459 121.223 0.124 0.000 2.093 123 L HA -0.040 4.300 4.340 0.001 0.000 0.208 123 L C 2.387 179.393 176.870 0.227 0.000 1.085 123 L CA 2.207 57.100 54.840 0.088 0.000 0.755 123 L CB -0.384 41.594 42.059 -0.135 0.000 0.904 123 L HN 0.515 nan 8.230 nan 0.000 0.435 124 M N -1.068 118.736 119.600 0.340 0.000 2.159 124 M HA -0.219 4.262 4.480 0.001 0.000 0.263 124 M C 2.271 178.683 176.300 0.186 0.000 1.063 124 M CA 1.656 57.087 55.300 0.218 0.000 1.110 124 M CB -0.209 32.294 32.600 -0.162 0.000 1.374 124 M HN 0.231 nan 8.290 nan 0.000 0.411 125 K N 0.331 120.815 120.400 0.140 0.000 2.026 125 K HA -0.142 4.179 4.320 0.001 0.000 0.208 125 K C 1.804 178.487 176.600 0.138 0.000 1.048 125 K CA 1.588 57.952 56.287 0.128 0.000 0.929 125 K CB -0.218 32.340 32.500 0.097 0.000 0.713 125 K HN 0.446 nan 8.250 nan 0.000 0.439 126 A N 1.028 123.921 122.820 0.122 0.000 1.877 126 A HA -0.130 4.191 4.320 0.001 0.000 0.216 126 A C 2.212 179.835 177.584 0.064 0.000 1.186 126 A CA 1.826 53.882 52.037 0.032 0.000 0.620 126 A CB -0.864 18.162 19.000 0.044 0.000 0.822 126 A HN 0.294 nan 8.150 nan 0.000 0.443 127 V N -1.019 119.030 119.914 0.226 0.000 2.626 127 V HA -0.015 4.105 4.120 0.001 0.000 0.252 127 V C 2.368 178.778 176.094 0.526 0.000 1.067 127 V CA 2.184 64.714 62.300 0.383 0.000 1.081 127 V CB -0.735 31.386 31.823 0.496 0.000 0.686 127 V HN 0.545 nan 8.190 nan 0.000 0.468 128 A N 0.754 123.830 122.820 0.426 0.000 1.968 128 A HA -0.064 4.256 4.320 0.001 0.000 0.217 128 A C 2.409 180.185 177.584 0.320 0.000 1.169 128 A CA 2.144 54.381 52.037 0.333 0.000 0.638 128 A CB -0.786 18.387 19.000 0.287 0.000 0.812 128 A HN 0.805 nan 8.150 nan 0.000 0.446 129 T N -4.788 109.902 114.554 0.227 0.000 3.015 129 T HA 0.194 4.544 4.350 0.001 0.000 0.250 129 T C 1.418 176.158 174.700 0.066 0.000 1.057 129 T CA 0.991 63.184 62.100 0.155 0.000 1.066 129 T CB 0.240 69.163 68.868 0.091 0.000 0.959 129 T HN 0.015 nan 8.240 nan 0.000 0.488 130 V N 0.702 120.575 119.914 -0.069 0.000 2.690 130 V HA 0.623 4.743 4.120 0.001 0.000 0.240 130 V C 1.565 177.378 176.094 -0.468 0.000 1.078 130 V CA 0.921 63.051 62.300 -0.284 0.000 1.102 130 V CB -0.154 31.298 31.823 -0.620 0.000 0.800 130 V HN 0.952 nan 8.190 nan 0.000 0.479 131 G N -0.262 108.158 108.800 -0.634 0.000 2.315 131 G HA2 0.049 4.009 3.960 0.001 0.000 0.296 131 G HA3 0.049 4.009 3.960 0.001 0.000 0.296 131 G C -3.262 171.204 174.900 -0.724 0.000 1.289 131 G CA -0.810 43.383 45.100 -1.512 0.000 0.996 131 G HN 0.093 nan 8.290 nan 0.000 0.487 132 P HA 0.357 nan 4.420 nan 0.000 0.264 132 P C -0.129 177.149 177.300 -0.036 0.000 1.183 132 P CA 0.140 63.192 63.100 -0.080 0.000 0.763 132 P CB 0.347 32.051 31.700 0.007 0.000 0.807 133 I N 1.828 122.420 120.570 0.037 0.000 2.474 133 I HA 0.184 4.355 4.170 0.001 0.000 0.294 133 I C 0.430 176.599 176.117 0.086 0.000 1.005 133 I CA -0.512 60.827 61.300 0.064 0.000 1.113 133 I CB 1.564 39.593 38.000 0.049 0.000 1.289 133 I HN 0.171 nan 8.210 nan 0.000 0.436 134 S N 5.279 121.076 115.700 0.161 0.000 2.505 134 S HA 0.453 4.924 4.470 0.001 0.000 0.276 134 S C 0.085 174.724 174.600 0.065 0.000 1.274 134 S CA -0.522 57.760 58.200 0.137 0.000 1.053 134 S CB 0.735 64.100 63.200 0.274 0.000 0.919 134 S HN 0.488 nan 8.310 nan 0.000 0.490 135 V N 0.357 120.256 119.914 -0.026 0.000 3.040 135 V HA 1.023 5.144 4.120 0.001 0.000 0.312 135 V C -0.296 175.733 176.094 -0.108 0.000 1.115 135 V CA -1.340 60.917 62.300 -0.071 0.000 0.998 135 V CB 1.524 33.260 31.823 -0.145 0.000 1.042 135 V HN 0.841 nan 8.190 nan 0.000 0.433 136 A N 4.357 127.121 122.820 -0.094 0.000 2.320 136 A HA 1.034 5.355 4.320 0.001 0.000 0.334 136 A C -0.331 177.175 177.584 -0.130 0.000 1.147 136 A CA -0.426 51.549 52.037 -0.103 0.000 0.820 136 A CB 1.501 20.476 19.000 -0.041 0.000 1.218 136 A HN 1.873 nan 8.150 nan 0.000 0.482 137 M N 0.036 119.548 119.600 -0.146 0.000 2.644 137 M HA 0.570 5.050 4.480 0.001 0.000 0.273 137 M C -1.749 174.462 176.300 -0.148 0.000 1.253 137 M CA -0.734 54.462 55.300 -0.174 0.000 0.852 137 M CB 1.905 34.343 32.600 -0.270 0.000 1.708 137 M HN 0.443 nan 8.290 nan 0.000 0.471 138 D N 1.471 121.777 120.400 -0.157 0.000 2.441 138 D HA 0.570 5.211 4.640 0.001 0.000 0.221 138 D C 0.176 176.386 176.300 -0.150 0.000 1.156 138 D CA -0.058 53.886 54.000 -0.093 0.000 0.896 138 D CB 1.370 42.156 40.800 -0.023 0.000 1.028 138 D HN 0.747 nan 8.370 nan 0.000 0.509 139 A N 2.868 125.590 122.820 -0.164 0.000 2.345 139 A HA 0.350 4.671 4.320 0.001 0.000 0.225 139 A C 1.443 179.051 177.584 0.040 0.000 1.243 139 A CA 0.011 51.910 52.037 -0.230 0.000 0.875 139 A CB 0.130 19.044 19.000 -0.144 0.000 0.929 139 A HN 0.515 nan 8.150 nan 0.000 0.502 140 G N 0.380 109.158 108.800 -0.037 0.000 3.455 140 G HA2 0.409 4.370 3.960 0.001 0.000 0.250 140 G HA3 0.409 4.370 3.960 0.001 0.000 0.250 140 G C -0.124 174.539 174.900 -0.394 0.000 1.071 140 G CA -0.114 44.884 45.100 -0.170 0.000 1.812 140 G HN 0.552 nan 8.290 nan 0.000 0.643 141 H N -0.518 118.645 119.070 0.154 0.000 2.894 141 H HA 0.154 4.711 4.556 0.001 0.000 0.367 141 H C 0.434 175.911 175.328 0.248 0.000 1.144 141 H CA -0.572 55.595 56.048 0.198 0.000 1.180 141 H CB 2.083 31.990 29.762 0.242 0.000 1.758 141 H HN 0.155 nan 8.280 nan 0.000 0.541 142 S N 1.382 117.293 115.700 0.352 0.000 2.387 142 S HA -0.231 4.240 4.470 0.001 0.000 0.230 142 S C 2.136 177.011 174.600 0.460 0.000 1.035 142 S CA 1.754 60.195 58.200 0.402 0.000 1.014 142 S CB -0.154 63.326 63.200 0.465 0.000 0.836 142 S HN 0.754 nan 8.310 nan 0.000 0.466 143 S N 1.186 117.179 115.700 0.489 0.000 2.400 143 S HA -0.131 4.340 4.470 0.001 0.000 0.232 143 S C 1.587 176.584 174.600 0.661 0.000 1.025 143 S CA 1.125 59.660 58.200 0.558 0.000 0.993 143 S CB -0.679 62.845 63.200 0.540 0.000 0.808 143 S HN 0.571 nan 8.310 nan 0.000 0.478 144 F N 1.944 122.142 119.950 0.413 0.000 2.317 144 F HA 0.150 4.677 4.527 0.001 0.000 0.293 144 F C 2.683 178.683 175.800 0.334 0.000 1.085 144 F CA 0.635 58.710 58.000 0.125 0.000 1.390 144 F CB -0.136 38.813 39.000 -0.084 0.000 1.077 144 F HN 0.042 nan 8.300 nan 0.000 0.517 145 Q N -0.177 119.752 119.800 0.215 0.000 2.170 145 Q HA -0.149 4.191 4.340 0.001 0.000 0.203 145 Q C 1.131 176.880 176.000 -0.418 0.000 0.976 145 Q CA 1.434 57.110 55.803 -0.212 0.000 0.858 145 Q CB -0.385 27.952 28.738 -0.669 0.000 0.907 145 Q HN 0.475 nan 8.270 nan 0.000 0.433 146 F N -1.316 118.820 119.950 0.310 0.000 2.668 146 F HA 0.154 4.681 4.527 0.001 0.000 0.301 146 F C 0.400 176.239 175.800 0.064 0.000 1.106 146 F CA -1.414 56.689 58.000 0.173 0.000 1.289 146 F CB -0.639 38.430 39.000 0.115 0.000 1.006 146 F HN -0.036 nan 8.300 nan 0.000 0.535 147 Y N 2.043 122.325 120.300 -0.031 0.000 2.903 147 Y HA -0.043 4.508 4.550 0.001 0.000 0.338 147 Y C 1.439 177.078 175.900 -0.435 0.000 1.265 147 Y CA 0.568 58.549 58.100 -0.199 0.000 1.532 147 Y CB 0.628 38.825 38.460 -0.439 0.000 1.293 147 Y HN -0.083 nan 8.280 nan 0.000 0.609 148 K N 2.222 121.973 120.400 -1.083 0.000 2.424 148 K HA 0.177 4.498 4.320 0.001 0.000 0.200 148 K C -0.704 175.195 176.600 -1.168 0.000 1.279 148 K CA 1.105 56.822 56.287 -0.950 0.000 0.918 148 K CB 0.240 32.472 32.500 -0.447 0.000 1.287 148 K HN 0.776 nan 8.250 nan 0.000 0.502 149 S N -1.825 113.174 115.700 -1.168 0.000 2.615 149 S HA 0.631 5.101 4.470 0.001 0.000 0.268 149 S C -0.037 174.439 174.600 -0.206 0.000 1.146 149 S CA -0.013 57.849 58.200 -0.562 0.000 0.818 149 S CB 1.345 64.378 63.200 -0.278 0.000 1.111 149 S HN 0.536 nan 8.310 nan 0.000 0.465 150 G N 0.221 109.026 108.800 0.008 0.000 2.728 150 G HA2 -0.004 3.956 3.960 0.001 0.000 0.294 150 G HA3 -0.004 3.956 3.960 0.001 0.000 0.294 150 G C -0.901 174.149 174.900 0.251 0.000 1.342 150 G CA -0.473 44.687 45.100 0.100 0.000 0.866 150 G HN 1.322 nan 8.290 nan 0.000 0.534 151 I N 0.924 121.617 120.570 0.204 0.000 2.312 151 I HA 0.266 4.437 4.170 0.001 0.000 0.291 151 I C 0.375 176.706 176.117 0.357 0.000 1.031 151 I CA -0.518 60.929 61.300 0.245 0.000 1.293 151 I CB 0.933 39.049 38.000 0.193 0.000 1.403 151 I HN 0.530 nan 8.210 nan 0.000 0.484 152 Y N 8.273 128.736 120.300 0.271 0.000 2.465 152 Y HA 0.274 4.825 4.550 0.001 0.000 0.331 152 Y C -1.119 174.994 175.900 0.355 0.000 1.102 152 Y CA -0.097 58.184 58.100 0.302 0.000 1.358 152 Y CB 0.390 38.950 38.460 0.166 0.000 1.213 152 Y HN 0.423 nan 8.280 nan 0.000 0.525 153 F N 6.099 125.790 119.950 -0.433 0.000 2.574 153 F HA 0.412 4.940 4.527 0.001 0.000 0.313 153 F C -1.683 173.836 175.800 -0.469 0.000 1.130 153 F CA -0.694 57.063 58.000 -0.406 0.000 0.936 153 F CB 1.439 40.248 39.000 -0.319 0.000 1.219 153 F HN 0.514 nan 8.300 nan 0.000 0.445 154 E N 8.471 128.287 120.200 -0.640 0.000 2.283 154 E HA 0.433 4.784 4.350 0.001 0.000 0.258 154 E C -2.481 173.907 176.600 -0.352 0.000 0.893 154 E CA -2.360 53.801 56.400 -0.398 0.000 0.798 154 E CB 1.897 31.353 29.700 -0.406 0.000 1.242 154 E HN 0.240 nan 8.360 nan 0.000 0.414 155 P HA -0.140 nan 4.420 nan 0.000 0.218 155 P C 0.380 177.653 177.300 -0.045 0.000 1.148 155 P CA 1.112 64.228 63.100 0.027 0.000 0.822 155 P CB 0.410 32.204 31.700 0.157 0.000 0.784 156 D N -1.384 118.945 120.400 -0.119 0.000 2.349 156 D HA -0.007 4.633 4.640 0.001 0.000 0.224 156 D C 0.001 176.175 176.300 -0.211 0.000 1.029 156 D CA -0.173 53.765 54.000 -0.103 0.000 0.879 156 D CB -0.625 40.167 40.800 -0.013 0.000 0.906 156 D HN 0.015 nan 8.370 nan 0.000 0.528 157 c N 0.660 119.053 118.600 -0.346 0.000 2.634 157 c HA 0.299 4.869 4.570 0.001 0.000 0.418 157 c C 0.706 174.711 174.090 -0.143 0.000 1.373 157 c CA -0.250 55.892 56.329 -0.312 0.000 1.756 157 c CB -0.668 41.505 42.510 -0.561 0.000 2.589 157 c HN 0.303 nan 8.230 nan 0.000 0.602 158 S N 2.192 117.873 115.700 -0.031 0.000 2.616 158 S HA 0.403 4.874 4.470 0.001 0.000 0.277 158 S C 0.851 175.418 174.600 -0.056 0.000 1.234 158 S CA -0.061 58.128 58.200 -0.018 0.000 1.028 158 S CB 1.072 64.288 63.200 0.026 0.000 0.988 158 S HN 0.971 nan 8.310 nan 0.000 0.522 159 S N 2.671 118.352 115.700 -0.031 0.000 2.554 159 S HA 0.362 4.833 4.470 0.001 0.000 0.226 159 S C 0.792 175.384 174.600 -0.013 0.000 0.980 159 S CA -0.438 57.745 58.200 -0.029 0.000 0.939 159 S CB 0.016 63.213 63.200 -0.004 0.000 0.832 159 S HN 0.714 nan 8.310 nan 0.000 0.486 160 K N 1.182 121.579 120.400 -0.006 0.000 2.325 160 K HA 0.271 4.592 4.320 0.001 0.000 0.203 160 K C -0.436 176.166 176.600 0.002 0.000 1.128 160 K CA 0.098 56.387 56.287 0.003 0.000 0.931 160 K CB 0.136 32.642 32.500 0.010 0.000 1.125 160 K HN 0.187 nan 8.250 nan 0.000 0.487 161 N N 2.635 121.335 118.700 0.001 0.000 2.521 161 N HA 0.187 4.928 4.740 0.001 0.000 0.236 161 N C -0.932 174.570 175.510 -0.013 0.000 1.067 161 N CA 0.180 53.229 53.050 -0.002 0.000 0.939 161 N CB 0.648 39.136 38.487 0.002 0.000 1.201 161 N HN 0.087 nan 8.380 nan 0.000 0.511 162 L N 1.276 122.490 121.223 -0.016 0.000 2.317 162 L HA 0.427 4.768 4.340 0.001 0.000 0.281 162 L C 0.731 177.583 176.870 -0.030 0.000 1.024 162 L CA -0.715 54.107 54.840 -0.031 0.000 0.810 162 L CB 1.389 43.428 42.059 -0.034 0.000 1.240 162 L HN 0.334 nan 8.230 nan 0.000 0.427 163 D N -1.249 119.137 120.400 -0.024 0.000 2.520 163 D HA 0.060 4.701 4.640 0.001 0.000 0.223 163 D C 0.008 176.346 176.300 0.063 0.000 1.186 163 D CA 0.044 54.040 54.000 -0.007 0.000 0.821 163 D CB 0.265 41.056 40.800 -0.016 0.000 1.072 163 D HN 0.463 nan 8.370 nan 0.000 0.518 164 H N 0.058 119.078 119.070 -0.084 0.000 2.782 164 H HA 0.632 5.189 4.556 0.001 0.000 0.347 164 H C -0.637 174.628 175.328 -0.104 0.000 1.038 164 H CA -0.699 55.304 56.048 -0.075 0.000 1.255 164 H CB 1.907 31.609 29.762 -0.100 0.000 1.623 164 H HN 0.015 nan 8.280 nan 0.000 0.525 165 G N 3.863 112.515 108.800 -0.247 0.000 2.319 165 G HA2 0.538 4.499 3.960 0.001 0.000 0.308 165 G HA3 0.538 4.499 3.960 0.001 0.000 0.308 165 G C -0.358 174.207 174.900 -0.558 0.000 1.117 165 G CA 0.114 45.037 45.100 -0.294 0.000 0.903 165 G HN 0.654 nan 8.290 nan 0.000 0.436 166 V N 0.768 120.404 119.914 -0.463 0.000 3.271 166 V HA 0.864 4.984 4.120 0.001 0.000 0.305 166 V C -0.967 175.012 176.094 -0.192 0.000 1.303 166 V CA -1.317 60.733 62.300 -0.416 0.000 1.038 166 V CB 1.601 33.141 31.823 -0.471 0.000 1.197 166 V HN 0.635 nan 8.190 nan 0.000 0.478 167 L N 0.487 121.629 121.223 -0.136 0.000 2.406 167 L HA 0.728 5.068 4.340 0.001 0.000 0.272 167 L C -0.788 176.104 176.870 0.037 0.000 0.980 167 L CA -0.313 54.508 54.840 -0.031 0.000 0.831 167 L CB 1.784 43.842 42.059 -0.002 0.000 1.253 167 L HN 0.602 nan 8.230 nan 0.000 0.406 168 V N 6.011 125.958 119.914 0.056 0.000 2.408 168 V HA 0.179 4.300 4.120 0.001 0.000 0.267 168 V C 0.894 177.125 176.094 0.227 0.000 1.047 168 V CA 0.185 62.570 62.300 0.140 0.000 0.937 168 V CB 1.175 33.029 31.823 0.051 0.000 0.999 168 V HN 0.681 nan 8.190 nan 0.000 0.472 169 V N 2.066 122.163 119.914 0.305 0.000 3.528 169 V HA 0.809 4.929 4.120 0.001 0.000 0.294 169 V C 0.641 176.959 176.094 0.374 0.000 1.404 169 V CA 0.722 63.239 62.300 0.361 0.000 1.065 169 V CB -0.056 31.975 31.823 0.346 0.000 0.904 169 V HN 0.935 nan 8.190 nan 0.000 0.435 170 G N -0.053 108.941 108.800 0.323 0.000 2.340 170 G HA2 0.573 4.533 3.960 0.001 0.000 0.299 170 G HA3 0.573 4.533 3.960 0.001 0.000 0.299 170 G C -1.686 173.397 174.900 0.305 0.000 1.291 170 G CA -0.116 45.067 45.100 0.137 0.000 0.841 170 G HN 0.952 nan 8.290 nan 0.000 0.500 171 Y N -2.411 117.926 120.300 0.062 0.000 2.689 171 Y HA 0.899 5.450 4.550 0.001 0.000 0.333 171 Y C 0.250 175.912 175.900 -0.397 0.000 1.208 171 Y CA -0.639 57.379 58.100 -0.138 0.000 1.055 171 Y CB 1.225 39.546 38.460 -0.233 0.000 1.304 171 Y HN 1.818 nan 8.280 nan 0.000 0.455 172 G N 0.452 108.894 108.800 -0.597 0.000 2.450 172 G HA2 0.550 4.510 3.960 0.001 0.000 0.273 172 G HA3 0.550 4.510 3.960 0.001 0.000 0.273 172 G C -2.127 172.316 174.900 -0.761 0.000 1.221 172 G CA -0.316 44.346 45.100 -0.730 0.000 0.900 172 G HN 1.351 nan 8.290 nan 0.000 0.483 173 F N -0.966 118.690 119.950 -0.490 0.000 2.665 173 F HA 0.799 5.326 4.527 0.001 0.000 0.308 173 F C -0.908 174.986 175.800 0.156 0.000 1.112 173 F CA -1.294 56.621 58.000 -0.141 0.000 0.972 173 F CB 1.159 40.091 39.000 -0.114 0.000 1.295 173 F HN 0.511 nan 8.300 nan 0.000 0.440 174 E N 1.468 121.909 120.200 0.402 0.000 2.250 174 E HA 0.603 4.954 4.350 0.001 0.000 0.269 174 E C 0.382 177.157 176.600 0.292 0.000 1.018 174 E CA -0.214 56.347 56.400 0.269 0.000 0.873 174 E CB 1.565 31.388 29.700 0.205 0.000 1.134 174 E HN 1.229 nan 8.360 nan 0.000 0.403 175 G N 0.604 109.520 108.800 0.194 0.000 2.645 175 G HA2 -0.270 3.691 3.960 0.001 0.000 0.239 175 G HA3 -0.270 3.691 3.960 0.001 0.000 0.239 175 G C 0.544 175.597 174.900 0.255 0.000 1.331 175 G CA -0.029 45.175 45.100 0.173 0.000 0.890 175 G HN 0.627 nan 8.290 nan 0.000 0.572 176 A N -0.590 122.320 122.820 0.151 0.000 1.984 176 A HA 0.289 4.609 4.320 0.001 0.000 0.214 176 A C 1.293 178.866 177.584 -0.018 0.000 1.173 176 A CA 1.522 53.625 52.037 0.110 0.000 0.673 176 A CB -0.129 18.897 19.000 0.044 0.000 0.830 176 A HN 0.837 nan 8.150 nan 0.000 0.453 177 N N 0.597 119.233 118.700 -0.107 0.000 2.444 177 N HA 0.086 4.827 4.740 0.001 0.000 0.271 177 N C 1.171 176.234 175.510 -0.745 0.000 1.069 177 N CA 0.711 53.583 53.050 -0.297 0.000 0.965 177 N CB 1.351 39.735 38.487 -0.172 0.000 1.092 177 N HN 0.275 nan 8.380 nan 0.000 0.476 178 S N 2.235 117.294 115.700 -1.069 0.000 2.465 178 S HA -0.145 4.326 4.470 0.001 0.000 0.241 178 S C 0.730 174.905 174.600 -0.709 0.000 1.000 178 S CA 1.172 58.418 58.200 -1.590 0.000 0.964 178 S CB 0.088 62.810 63.200 -0.796 0.000 0.763 178 S HN 0.614 nan 8.310 nan 0.000 0.512 179 D N 0.630 120.779 120.400 -0.418 0.000 2.501 179 D HA 0.350 4.990 4.640 0.001 0.000 0.224 179 D C -0.806 175.405 176.300 -0.148 0.000 1.202 179 D CA -0.247 53.619 54.000 -0.223 0.000 0.829 179 D CB 0.200 40.898 40.800 -0.170 0.000 1.023 179 D HN 0.201 nan 8.370 nan 0.000 0.499 180 N N -0.140 118.474 118.700 -0.144 0.000 2.354 180 N HA 0.247 4.988 4.740 0.001 0.000 0.287 180 N C -0.910 174.624 175.510 0.040 0.000 1.016 180 N CA -0.216 52.803 53.050 -0.051 0.000 0.871 180 N CB 1.793 40.250 38.487 -0.051 0.000 1.299 180 N HN -0.222 nan 8.380 nan 0.000 0.482 181 S N 0.514 116.242 115.700 0.046 0.000 3.886 181 S HA -0.162 4.309 4.470 0.001 0.000 0.398 181 S C -0.091 174.614 174.600 0.176 0.000 0.931 181 S CA 0.473 58.740 58.200 0.112 0.000 1.217 181 S CB -1.044 62.243 63.200 0.146 0.000 0.874 181 S HN 0.557 nan 8.310 nan 0.000 0.521 182 K N 0.830 121.279 120.400 0.082 0.000 2.118 182 K HA 0.615 4.936 4.320 0.001 0.000 0.264 182 K C -0.030 176.604 176.600 0.057 0.000 1.000 182 K CA -0.486 55.803 56.287 0.003 0.000 0.929 182 K CB 0.629 33.055 32.500 -0.122 0.000 1.021 182 K HN 0.494 nan 8.250 nan 0.000 0.463 183 Y N -2.047 118.222 120.300 -0.053 0.000 2.597 183 Y HA 0.476 5.027 4.550 0.001 0.000 0.340 183 Y C -1.661 174.188 175.900 -0.085 0.000 1.097 183 Y CA -1.661 56.420 58.100 -0.031 0.000 1.037 183 Y CB 0.607 39.128 38.460 0.101 0.000 1.305 183 Y HN 0.514 nan 8.280 nan 0.000 0.463 184 W N 3.228 124.773 121.300 0.408 0.000 2.417 184 W HA 0.616 5.277 4.660 0.001 0.000 0.317 184 W C -0.774 176.003 176.519 0.431 0.000 1.121 184 W CA -0.798 56.752 57.345 0.341 0.000 1.208 184 W CB 1.600 31.209 29.460 0.249 0.000 1.253 184 W HN 0.475 nan 8.180 nan 0.000 0.533 185 L N 4.752 126.373 121.223 0.662 0.000 2.265 185 L HA 0.569 4.909 4.340 0.001 0.000 0.289 185 L C -0.825 176.307 176.870 0.437 0.000 1.033 185 L CA -0.638 54.507 54.840 0.509 0.000 0.814 185 L CB 0.554 42.853 42.059 0.400 0.000 1.203 185 L HN 0.161 nan 8.230 nan 0.000 0.423 186 V N 4.956 125.109 119.914 0.398 0.000 2.656 186 V HA 0.335 4.456 4.120 0.001 0.000 0.307 186 V C -0.170 176.057 176.094 0.223 0.000 1.051 186 V CA -0.922 61.545 62.300 0.278 0.000 0.893 186 V CB 2.050 33.978 31.823 0.175 0.000 0.999 186 V HN 0.623 nan 8.190 nan 0.000 0.426 187 K N 3.690 124.109 120.400 0.032 0.000 2.248 187 K HA 0.330 4.651 4.320 0.001 0.000 0.281 187 K C -0.295 176.079 176.600 -0.376 0.000 1.054 187 K CA -0.368 55.647 56.287 -0.452 0.000 0.903 187 K CB 0.733 33.045 32.500 -0.313 0.000 1.077 187 K HN 0.716 nan 8.250 nan 0.000 0.474 188 N N 0.799 119.225 118.700 -0.455 0.000 2.491 188 N HA 0.185 4.926 4.740 0.001 0.000 0.279 188 N C -0.663 174.523 175.510 -0.540 0.000 1.236 188 N CA -0.427 52.272 53.050 -0.585 0.000 0.982 188 N CB 1.427 39.359 38.487 -0.924 0.000 1.194 188 N HN 0.582 nan 8.380 nan 0.000 0.582 189 S N -0.345 114.965 115.700 -0.650 0.000 2.668 189 S HA 0.280 4.751 4.470 0.001 0.000 0.244 189 S C -0.550 173.891 174.600 -0.265 0.000 1.140 189 S CA -0.687 57.206 58.200 -0.512 0.000 1.134 189 S CB -0.530 62.267 63.200 -0.672 0.000 0.954 189 S HN 0.518 nan 8.310 nan 0.000 0.490 190 W N 2.179 123.235 121.300 -0.407 0.000 2.862 190 W HA 0.619 5.279 4.660 0.001 0.000 0.426 190 W C 1.086 177.507 176.519 -0.162 0.000 0.950 190 W CA -0.676 56.453 57.345 -0.359 0.000 2.150 190 W CB -0.514 28.585 29.460 -0.601 0.000 1.161 190 W HN 0.743 nan 8.180 nan 0.000 0.696 191 G N 1.791 110.612 108.800 0.035 0.000 2.787 191 G HA2 -0.230 3.730 3.960 0.001 0.000 0.685 191 G HA3 -0.230 3.730 3.960 0.001 0.000 0.685 191 G C -1.216 173.762 174.900 0.131 0.000 1.437 191 G CA -0.513 44.623 45.100 0.060 0.000 0.872 191 G HN -0.071 nan 8.290 nan 0.000 0.566 192 P HA -0.013 nan 4.420 nan 0.000 0.222 192 P C 1.193 178.576 177.300 0.139 0.000 1.147 192 P CA 1.660 64.836 63.100 0.127 0.000 0.790 192 P CB 0.076 31.834 31.700 0.097 0.000 0.780 193 E N -1.739 118.545 120.200 0.140 0.000 2.285 193 E HA -0.060 4.290 4.350 0.001 0.000 0.194 193 E C 0.619 177.320 176.600 0.168 0.000 0.997 193 E CA 0.214 56.686 56.400 0.120 0.000 0.845 193 E CB -0.505 29.255 29.700 0.099 0.000 0.782 193 E HN 0.337 nan 8.360 nan 0.000 0.491 194 W N 1.374 122.706 121.300 0.054 0.000 2.237 194 W HA 0.378 5.039 4.660 0.001 0.000 0.335 194 W C 1.413 177.969 176.519 0.062 0.000 1.230 194 W CA 0.910 58.298 57.345 0.071 0.000 1.253 194 W CB 0.359 29.903 29.460 0.141 0.000 1.129 194 W HN 0.255 nan 8.180 nan 0.000 0.590 195 G N 1.700 109.762 108.800 -1.231 0.000 2.652 195 G HA2 -0.363 3.598 3.960 0.001 0.000 0.318 195 G HA3 -0.363 3.598 3.960 0.001 0.000 0.318 195 G C -0.063 174.590 174.900 -0.412 0.000 1.295 195 G CA 0.467 44.911 45.100 -1.093 0.000 0.999 195 G HN 1.161 nan 8.290 nan 0.000 0.548 196 S N 0.962 116.576 115.700 -0.145 0.000 2.543 196 S HA 0.451 4.921 4.470 0.001 0.000 0.299 196 S C 0.733 175.402 174.600 0.115 0.000 1.125 196 S CA 0.778 58.960 58.200 -0.031 0.000 1.098 196 S CB -1.174 62.031 63.200 0.008 0.000 1.063 196 S HN 1.086 nan 8.310 nan 0.000 0.493 197 N N 3.356 122.108 118.700 0.087 0.000 2.708 197 N HA -0.225 4.516 4.740 0.001 0.000 0.249 197 N C 0.745 176.411 175.510 0.259 0.000 1.097 197 N CA 0.831 53.974 53.050 0.155 0.000 0.710 197 N CB -1.273 37.291 38.487 0.130 0.000 1.032 197 N HN 1.041 nan 8.380 nan 0.000 0.551 198 G N -3.013 105.940 108.800 0.255 0.000 2.176 198 G HA2 -0.319 3.642 3.960 0.001 0.000 0.232 198 G HA3 -0.319 3.642 3.960 0.001 0.000 0.232 198 G C -0.285 174.717 174.900 0.170 0.000 0.986 198 G CA 0.150 45.401 45.100 0.251 0.000 0.643 198 G HN 0.420 nan 8.290 nan 0.000 0.522 199 Y N -1.056 119.387 120.300 0.238 0.000 2.509 199 Y HA 0.726 5.277 4.550 0.001 0.000 0.341 199 Y C 0.202 176.236 175.900 0.223 0.000 1.038 199 Y CA -0.696 57.532 58.100 0.213 0.000 1.089 199 Y CB 2.439 40.975 38.460 0.127 0.000 1.241 199 Y HN 0.346 nan 8.280 nan 0.000 0.468 200 V N 2.959 123.073 119.914 0.334 0.000 2.789 200 V HA 0.533 4.654 4.120 0.001 0.000 0.311 200 V C -1.487 174.683 176.094 0.126 0.000 1.073 200 V CA -1.056 61.281 62.300 0.062 0.000 0.921 200 V CB 1.915 33.608 31.823 -0.216 0.000 1.009 200 V HN 0.740 nan 8.190 nan 0.000 0.426 201 K N 6.587 127.037 120.400 0.083 0.000 2.213 201 K HA 0.647 4.968 4.320 0.001 0.000 0.270 201 K C -0.991 175.757 176.600 0.248 0.000 1.002 201 K CA -0.296 56.072 56.287 0.135 0.000 0.868 201 K CB 1.769 34.148 32.500 -0.202 0.000 1.093 201 K HN 0.589 nan 8.250 nan 0.000 0.454 202 I N 2.344 123.159 120.570 0.409 0.000 2.474 202 I HA 0.256 4.426 4.170 0.001 0.000 0.294 202 I C 0.233 176.656 176.117 0.510 0.000 1.005 202 I CA -1.096 60.500 61.300 0.493 0.000 1.113 202 I CB 1.891 40.185 38.000 0.490 0.000 1.289 202 I HN 0.689 nan 8.210 nan 0.000 0.436 203 A N 6.071 129.168 122.820 0.462 0.000 2.591 203 A HA -0.035 4.286 4.320 0.001 0.000 0.244 203 A C 0.037 177.820 177.584 0.331 0.000 1.031 203 A CA 0.678 52.925 52.037 0.350 0.000 0.767 203 A CB -0.080 19.109 19.000 0.316 0.000 0.942 203 A HN 0.763 nan 8.150 nan 0.000 0.514 204 K N 2.044 122.503 120.400 0.099 0.000 2.207 204 K HA 0.365 4.686 4.320 0.001 0.000 0.255 204 K C -0.583 175.988 176.600 -0.047 0.000 0.941 204 K CA -0.474 55.710 56.287 -0.171 0.000 0.825 204 K CB 0.722 32.746 32.500 -0.793 0.000 1.119 204 K HN 0.722 nan 8.250 nan 0.000 0.430 205 D N 2.549 122.969 120.400 0.034 0.000 2.751 205 D HA -0.158 4.483 4.640 0.001 0.000 0.233 205 D C -0.872 175.478 176.300 0.083 0.000 1.149 205 D CA 1.047 55.078 54.000 0.052 0.000 0.682 205 D CB -0.454 40.322 40.800 -0.041 0.000 1.068 205 D HN 0.568 nan 8.370 nan 0.000 0.429 206 K N 0.578 121.074 120.400 0.161 0.000 3.082 206 K HA 0.122 4.442 4.320 0.001 0.000 0.203 206 K C 0.270 177.007 176.600 0.228 0.000 1.177 206 K CA -0.559 55.835 56.287 0.178 0.000 1.041 206 K CB 0.352 32.979 32.500 0.212 0.000 1.312 206 K HN 0.016 nan 8.250 nan 0.000 0.526 207 N N 2.432 121.238 118.700 0.176 0.000 2.727 207 N HA -0.231 4.510 4.740 0.001 0.000 0.251 207 N C -0.928 174.691 175.510 0.180 0.000 1.040 207 N CA 0.839 53.985 53.050 0.160 0.000 0.712 207 N CB -1.408 37.165 38.487 0.143 0.000 0.912 207 N HN 0.627 nan 8.380 nan 0.000 0.545 208 N N 0.020 118.842 118.700 0.204 0.000 2.696 208 N HA -0.284 4.456 4.740 0.001 0.000 0.256 208 N C -0.857 174.752 175.510 0.165 0.000 1.031 208 N CA 1.191 54.352 53.050 0.184 0.000 0.730 208 N CB -1.264 37.288 38.487 0.108 0.000 0.894 208 N HN 0.665 nan 8.380 nan 0.000 0.544 209 H N 0.756 119.906 119.070 0.133 0.000 2.964 209 H HA 0.156 4.713 4.556 0.001 0.000 0.328 209 H C 1.239 176.583 175.328 0.027 0.000 1.030 209 H CA 1.174 57.253 56.048 0.052 0.000 1.445 209 H CB 0.118 29.926 29.762 0.077 0.000 1.449 209 H HN 0.476 nan 8.280 nan 0.000 0.581 210 c N 2.968 121.228 118.600 -0.566 0.000 4.252 210 c HA -0.190 4.381 4.570 0.001 0.000 0.285 210 c C 1.696 175.683 174.090 -0.172 0.000 1.466 210 c CA 1.281 57.405 56.329 -0.342 0.000 1.946 210 c CB -2.291 40.036 42.510 -0.305 0.000 1.366 210 c HN 1.405 nan 8.230 nan 0.000 0.783 211 G N -0.106 108.629 108.800 -0.108 0.000 2.147 211 G HA2 -0.274 3.687 3.960 0.001 0.000 0.244 211 G HA3 -0.274 3.687 3.960 0.001 0.000 0.244 211 G C 0.371 175.217 174.900 -0.091 0.000 1.005 211 G CA 0.682 45.740 45.100 -0.070 0.000 0.713 211 G HN 1.374 nan 8.290 nan 0.000 0.515 212 I N -2.097 118.403 120.570 -0.118 0.000 2.399 212 I HA 0.218 4.389 4.170 0.001 0.000 0.254 212 I C 2.383 178.359 176.117 -0.235 0.000 1.146 212 I CA 2.320 63.489 61.300 -0.219 0.000 1.412 212 I CB -0.551 37.212 38.000 -0.395 0.000 1.076 212 I HN 0.477 nan 8.210 nan 0.000 0.432 213 A N -0.005 122.725 122.820 -0.151 0.000 2.387 213 A HA 0.148 4.469 4.320 0.001 0.000 0.234 213 A C 2.111 179.672 177.584 -0.038 0.000 1.253 213 A CA 0.597 52.571 52.037 -0.105 0.000 0.894 213 A CB -0.904 18.075 19.000 -0.035 0.000 0.963 213 A HN 0.500 nan 8.150 nan 0.000 0.508 214 T N -2.334 112.199 114.554 -0.036 0.000 3.023 214 T HA 0.296 4.647 4.350 0.001 0.000 0.266 214 T C 0.799 175.499 174.700 0.000 0.000 1.093 214 T CA 1.527 63.621 62.100 -0.010 0.000 1.129 214 T CB -0.147 68.718 68.868 -0.004 0.000 0.899 214 T HN 0.857 nan 8.240 nan 0.000 0.491 215 A N 0.343 123.160 122.820 -0.006 0.000 3.339 215 A HA 0.780 5.101 4.320 0.001 0.000 0.219 215 A C 0.185 177.785 177.584 0.025 0.000 0.974 215 A CA -0.176 51.871 52.037 0.018 0.000 1.050 215 A CB -0.100 18.920 19.000 0.033 0.000 1.271 215 A HN 0.665 nan 8.150 nan 0.000 0.565 216 A N 0.827 123.663 122.820 0.028 0.000 2.316 216 A HA 0.883 5.203 4.320 0.001 0.000 0.284 216 A C 0.500 178.160 177.584 0.127 0.000 1.115 216 A CA 0.358 52.429 52.037 0.056 0.000 0.812 216 A CB 0.481 19.494 19.000 0.022 0.000 1.064 216 A HN 1.851 nan 8.150 nan 0.000 0.489 217 S N 0.065 115.884 115.700 0.198 0.000 2.615 217 S HA 0.808 5.279 4.470 0.001 0.000 0.269 217 S C -1.071 173.736 174.600 0.346 0.000 1.161 217 S CA -0.542 57.807 58.200 0.248 0.000 0.817 217 S CB 1.010 64.365 63.200 0.258 0.000 1.131 217 S HN 1.722 nan 8.310 nan 0.000 0.467 218 Y N -1.790 118.560 120.300 0.084 0.000 2.544 218 Y HA 0.841 5.391 4.550 0.001 0.000 0.342 218 Y C -3.325 172.298 175.900 -0.461 0.000 1.062 218 Y CA -2.464 55.516 58.100 -0.201 0.000 1.023 218 Y CB 1.250 39.644 38.460 -0.109 0.000 1.308 218 Y HN 0.570 nan 8.280 nan 0.000 0.457 219 P HA 0.158 nan 4.420 nan 0.000 0.277 219 P C -1.071 176.125 177.300 -0.173 0.000 1.240 219 P CA -0.279 62.436 63.100 -0.643 0.000 0.798 219 P CB 1.069 32.318 31.700 -0.753 0.000 0.979 220 N N 0.999 119.631 118.700 -0.114 0.000 2.426 220 N HA 0.308 5.049 4.740 0.001 0.000 0.257 220 N C 0.040 175.531 175.510 -0.031 0.000 1.002 220 N CA -0.353 52.670 53.050 -0.045 0.000 0.942 220 N CB 1.023 39.464 38.487 -0.077 0.000 1.112 220 N HN 0.241 nan 8.380 nan 0.000 0.499 221 V N 0.000 119.906 119.914 -0.014 0.000 2.409 221 V HA 0.000 4.121 4.120 0.001 0.000 0.244 221 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 221 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556