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 2wnl_1_B DATA FIRST_RESID -3 DATA SEQUENCE DDKLHSQANL MRLKSDLFNR SXXYPGPTKD DPLTVTLGFT LQDIVKADSS DATA SEQUENCE TNEVDLVYYE QQRWKLNSLM WDPNEYGNIT DFRTSAADIW TPDITAYSST DATA SEQUENCE RPVQVLSPQI AVVTHDGSVM FIPAQRLSFM cDPTGVDSEE GATcAVKFGS DATA SEQUENCE WVYSGFEIDL KTDTDQVDLS SYYASSKYEI LSATQTRQVQ HYSCCPEPYI DATA SEQUENCE DVNLVVKFRE RRA 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 -3 D HA 0.000 nan 4.640 nan 0.000 0.175 -3 D C 0.000 176.383 176.300 0.138 0.000 2.045 -3 D CA 0.000 54.032 54.000 0.053 0.000 0.868 -3 D CB 0.000 40.824 40.800 0.041 0.000 0.688 -2 D N 1.184 121.680 120.400 0.160 0.000 2.347 -2 D HA 0.025 4.665 4.640 0.000 0.000 0.215 -2 D C 1.634 178.036 176.300 0.170 0.000 0.976 -2 D CA 0.650 54.789 54.000 0.232 0.000 0.884 -2 D CB 0.251 41.083 40.800 0.054 0.000 0.915 -2 D HN 0.259 nan 8.370 nan 0.000 0.526 -1 K N 0.216 120.679 120.400 0.104 0.000 2.116 -1 K HA 0.077 4.397 4.320 0.000 0.000 0.203 -1 K C 2.043 178.681 176.600 0.063 0.000 1.052 -1 K CA 0.055 56.385 56.287 0.073 0.000 0.952 -1 K CB -0.003 32.523 32.500 0.043 0.000 0.729 -1 K HN 0.070 nan 8.250 nan 0.000 0.446 0 L N 1.064 122.311 121.223 0.040 0.000 2.263 0 L HA -0.268 4.072 4.340 0.000 0.000 0.216 0 L C 1.862 178.690 176.870 -0.070 0.000 1.111 0 L CA 1.543 56.367 54.840 -0.027 0.000 0.773 0 L CB -0.190 41.832 42.059 -0.062 0.000 0.906 0 L HN 0.262 nan 8.230 nan 0.000 0.439 1 H N -1.106 117.960 119.070 -0.007 0.000 2.261 1 H HA -0.163 4.393 4.556 0.000 0.000 0.301 1 H C 2.575 177.900 175.328 -0.006 0.000 1.067 1 H CA 2.036 58.080 56.048 -0.008 0.000 1.297 1 H CB -0.340 29.418 29.762 -0.006 0.000 1.377 1 H HN 0.490 nan 8.280 nan 0.000 0.492 2 S N 0.280 116.066 115.700 0.143 0.000 2.402 2 S HA -0.329 4.141 4.470 0.000 0.000 0.233 2 S C 2.121 176.743 174.600 0.036 0.000 1.030 2 S CA 1.853 60.099 58.200 0.076 0.000 1.003 2 S CB -0.252 62.985 63.200 0.062 0.000 0.813 2 S HN 0.514 nan 8.310 nan 0.000 0.477 3 Q N 1.070 120.884 119.800 0.023 0.000 2.016 3 Q HA 0.087 4.427 4.340 0.000 0.000 0.200 3 Q C 2.364 178.345 176.000 -0.031 0.000 0.978 3 Q CA 1.489 57.287 55.803 -0.009 0.000 0.833 3 Q CB -0.625 28.105 28.738 -0.013 0.000 0.895 3 Q HN 0.738 nan 8.270 nan 0.000 0.427 4 A N 0.536 123.335 122.820 -0.035 0.000 2.014 4 A HA -0.153 4.167 4.320 0.000 0.000 0.218 4 A C 1.747 179.312 177.584 -0.032 0.000 1.163 4 A CA 1.212 53.219 52.037 -0.050 0.000 0.652 4 A CB -0.526 18.426 19.000 -0.081 0.000 0.808 4 A HN 0.414 nan 8.150 nan 0.000 0.449 5 N N 0.076 118.777 118.700 0.002 0.000 2.043 5 N HA -0.165 4.575 4.740 0.000 0.000 0.193 5 N C 1.647 177.136 175.510 -0.035 0.000 1.037 5 N CA 1.597 54.666 53.050 0.033 0.000 0.851 5 N CB -0.583 37.945 38.487 0.068 0.000 1.027 5 N HN 0.389 nan 8.380 nan 0.000 0.422 6 L N 1.718 122.885 121.223 -0.093 0.000 2.043 6 L HA -0.088 4.252 4.340 0.000 0.000 0.212 6 L C 2.238 178.926 176.870 -0.303 0.000 1.075 6 L CA 1.553 56.258 54.840 -0.224 0.000 0.752 6 L CB -0.547 41.421 42.059 -0.150 0.000 0.891 6 L HN 0.181 nan 8.230 nan 0.000 0.432 7 M N -1.741 117.747 119.600 -0.187 0.000 2.254 7 M HA -0.148 4.332 4.480 0.000 0.000 0.265 7 M C 2.386 178.574 176.300 -0.186 0.000 1.066 7 M CA 1.236 56.429 55.300 -0.180 0.000 1.123 7 M CB -0.644 31.894 32.600 -0.104 0.000 1.388 7 M HN 0.233 nan 8.290 nan 0.000 0.425 8 R N 1.055 121.479 120.500 -0.126 0.000 2.073 8 R HA -0.167 4.173 4.340 0.000 0.000 0.234 8 R C 2.272 178.483 176.300 -0.148 0.000 1.134 8 R CA 1.434 57.498 56.100 -0.060 0.000 0.952 8 R CB -0.391 29.941 30.300 0.054 0.000 0.850 8 R HN 0.261 nan 8.270 nan 0.000 0.433 9 L N 1.584 122.593 121.223 -0.358 0.000 2.012 9 L HA -0.173 4.167 4.340 0.000 0.000 0.210 9 L C 1.875 178.207 176.870 -0.897 0.000 1.073 9 L CA 1.939 56.231 54.840 -0.913 0.000 0.748 9 L CB -0.414 40.850 42.059 -1.325 0.000 0.891 9 L HN 0.009 nan 8.230 nan 0.000 0.431 10 K N -1.039 118.845 120.400 -0.860 0.000 2.057 10 K HA -0.149 4.171 4.320 0.000 0.000 0.207 10 K C 2.375 178.579 176.600 -0.660 0.000 1.049 10 K CA 1.441 57.161 56.287 -0.944 0.000 0.931 10 K CB -0.370 31.772 32.500 -0.596 0.000 0.714 10 K HN 0.419 nan 8.250 nan 0.000 0.440 11 S N 1.114 116.601 115.700 -0.354 0.000 2.353 11 S HA -0.197 4.273 4.470 0.000 0.000 0.222 11 S C 1.403 175.895 174.600 -0.179 0.000 1.035 11 S CA 1.849 59.941 58.200 -0.179 0.000 1.025 11 S CB -0.343 62.794 63.200 -0.106 0.000 0.902 11 S HN 0.214 nan 8.310 nan 0.000 0.440 12 D N 1.037 121.310 120.400 -0.211 0.000 2.149 12 D HA -0.041 4.599 4.640 0.000 0.000 0.198 12 D C 1.909 178.110 176.300 -0.166 0.000 0.990 12 D CA 0.965 54.885 54.000 -0.134 0.000 0.839 12 D CB -0.297 40.463 40.800 -0.066 0.000 0.948 12 D HN 0.406 nan 8.370 nan 0.000 0.460 13 L N -0.781 120.224 121.223 -0.363 0.000 2.084 13 L HA -0.051 4.289 4.340 0.000 0.000 0.202 13 L C 2.020 178.841 176.870 -0.081 0.000 1.074 13 L CA 0.660 55.322 54.840 -0.297 0.000 0.757 13 L CB -0.243 41.494 42.059 -0.536 0.000 0.918 13 L HN -0.037 nan 8.230 nan 0.000 0.444 14 F N -0.087 119.861 119.950 -0.003 0.000 2.135 14 F HA 0.021 4.548 4.527 0.000 0.000 0.280 14 F C 2.309 178.122 175.800 0.022 0.000 1.109 14 F CA 0.573 58.589 58.000 0.027 0.000 1.163 14 F CB -1.364 37.648 39.000 0.021 0.000 1.062 14 F HN -0.037 nan 8.300 nan 0.000 0.496 15 N N -0.099 118.724 118.700 0.206 0.000 2.094 15 N HA -0.209 4.531 4.740 0.000 0.000 0.191 15 N C 2.028 177.582 175.510 0.073 0.000 1.023 15 N CA 1.196 54.314 53.050 0.113 0.000 0.857 15 N CB -0.005 38.524 38.487 0.070 0.000 1.013 15 N HN 0.171 nan 8.380 nan 0.000 0.426 16 R N 0.662 121.189 120.500 0.046 0.000 2.051 16 R HA 0.092 4.432 4.340 0.000 0.000 0.225 16 R C 0.500 176.832 176.300 0.054 0.000 1.155 16 R CA 0.886 57.008 56.100 0.036 0.000 0.945 16 R CB 0.071 30.379 30.300 0.013 0.000 0.840 16 R HN 0.024 nan 8.270 nan 0.000 0.432 21 P HA 0.479 nan 4.420 nan 0.000 0.255 21 P C 0.177 177.158 177.300 -0.532 0.000 1.248 21 P CA 1.032 63.934 63.100 -0.331 0.000 0.807 21 P CB 0.577 32.149 31.700 -0.212 0.000 1.150 22 G N 0.930 108.900 108.800 -1.383 0.000 2.497 22 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 22 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 22 G C -3.342 170.820 174.900 -1.229 0.000 1.288 22 G CA -0.997 43.272 45.100 -1.385 0.000 0.899 22 G HN -0.028 nan 8.290 nan 0.000 0.608 23 P HA 0.413 nan 4.420 nan 0.000 0.274 23 P C 0.409 177.594 177.300 -0.192 0.000 1.231 23 P CA 0.459 63.334 63.100 -0.374 0.000 0.790 23 P CB 1.194 32.680 31.700 -0.357 0.000 0.951 24 T N -2.023 112.471 114.554 -0.101 0.000 2.905 24 T HA 0.333 4.683 4.350 0.000 0.000 0.283 24 T C 1.094 175.799 174.700 0.008 0.000 1.031 24 T CA -0.766 61.318 62.100 -0.026 0.000 1.002 24 T CB 1.641 70.483 68.868 -0.043 0.000 1.200 24 T HN 0.273 nan 8.240 nan 0.000 0.560 25 K N -0.265 120.146 120.400 0.018 0.000 2.103 25 K HA -0.070 4.251 4.320 0.000 0.000 0.204 25 K C 0.980 177.578 176.600 -0.004 0.000 1.052 25 K CA 1.247 57.543 56.287 0.015 0.000 0.945 25 K CB -0.152 32.329 32.500 -0.030 0.000 0.722 25 K HN 0.548 nan 8.250 nan 0.000 0.443 26 D N 0.458 120.850 120.400 -0.013 0.000 2.349 26 D HA -0.068 4.572 4.640 0.000 0.000 0.224 26 D C -0.254 176.045 176.300 -0.001 0.000 1.029 26 D CA 0.818 54.811 54.000 -0.011 0.000 0.879 26 D CB 0.292 41.083 40.800 -0.015 0.000 0.906 26 D HN 0.197 nan 8.370 nan 0.000 0.528 27 D N 0.355 120.755 120.400 0.001 0.000 2.846 27 D HA 0.129 4.769 4.640 0.000 0.000 0.279 27 D C -2.651 173.654 176.300 0.007 0.000 1.222 27 D CA -1.580 52.426 54.000 0.011 0.000 0.769 27 D CB 1.220 42.031 40.800 0.017 0.000 1.299 27 D HN -0.139 nan 8.370 nan 0.000 0.537 28 P HA 0.314 nan 4.420 nan 0.000 0.274 28 P C -0.908 176.391 177.300 -0.001 0.000 1.256 28 P CA -0.754 62.351 63.100 0.008 0.000 0.795 28 P CB 1.260 32.984 31.700 0.040 0.000 1.038 29 L N 0.406 121.617 121.223 -0.020 0.000 2.408 29 L HA 0.501 4.841 4.340 0.000 0.000 0.268 29 L C -0.801 176.081 176.870 0.021 0.000 0.986 29 L CA -0.055 54.777 54.840 -0.012 0.000 0.820 29 L CB 1.994 44.008 42.059 -0.076 0.000 1.303 29 L HN 0.241 nan 8.230 nan 0.000 0.411 30 T N 4.164 118.752 114.554 0.056 0.000 2.772 30 T HA 0.577 4.927 4.350 0.000 0.000 0.288 30 T C -0.572 174.203 174.700 0.124 0.000 0.994 30 T CA -0.328 61.816 62.100 0.072 0.000 0.951 30 T CB 1.090 69.993 68.868 0.058 0.000 0.933 30 T HN 0.338 nan 8.240 nan 0.000 0.447 31 V N 4.028 124.018 119.914 0.127 0.000 2.427 31 V HA 0.424 4.544 4.120 0.000 0.000 0.286 31 V C 0.489 176.662 176.094 0.133 0.000 1.034 31 V CA -0.682 61.727 62.300 0.181 0.000 0.893 31 V CB 1.709 33.626 31.823 0.156 0.000 0.982 31 V HN 0.899 nan 8.190 nan 0.000 0.452 32 T N 6.767 121.401 114.554 0.133 0.000 2.749 32 T HA 0.635 4.985 4.350 0.000 0.000 0.287 32 T C -0.301 174.424 174.700 0.043 0.000 0.970 32 T CA -0.209 61.935 62.100 0.073 0.000 0.980 32 T CB 0.545 69.443 68.868 0.051 0.000 0.924 32 T HN 0.332 nan 8.240 nan 0.000 0.456 33 L N 2.390 123.615 121.223 0.004 0.000 2.331 33 L HA 0.883 5.223 4.340 0.000 0.000 0.275 33 L C 0.651 177.434 176.870 -0.144 0.000 1.022 33 L CA -0.758 54.013 54.840 -0.116 0.000 0.812 33 L CB 1.823 43.802 42.059 -0.134 0.000 1.257 33 L HN 0.784 nan 8.230 nan 0.000 0.435 34 G N 1.131 109.746 108.800 -0.308 0.000 2.759 34 G HA2 0.637 4.597 3.960 0.000 0.000 0.297 34 G HA3 0.637 4.597 3.960 0.000 0.000 0.297 34 G C -1.707 172.951 174.900 -0.404 0.000 1.434 34 G CA -0.373 44.606 45.100 -0.202 0.000 0.980 34 G HN 0.217 nan 8.290 nan 0.000 0.531 35 F N 0.412 120.313 119.950 -0.081 0.000 2.458 35 F HA 0.653 5.180 4.527 0.000 0.000 0.330 35 F C 0.613 176.386 175.800 -0.046 0.000 1.082 35 F CA -0.599 57.346 58.000 -0.092 0.000 0.995 35 F CB 2.980 41.842 39.000 -0.229 0.000 1.170 35 F HN 0.234 nan 8.300 nan 0.000 0.478 36 T N 4.095 118.727 114.554 0.131 0.000 2.864 36 T HA 0.333 4.683 4.350 0.000 0.000 0.310 36 T C -0.994 173.664 174.700 -0.071 0.000 1.040 36 T CA -0.411 61.688 62.100 -0.002 0.000 0.977 36 T CB 0.716 69.544 68.868 -0.066 0.000 0.976 36 T HN 0.303 nan 8.240 nan 0.000 0.459 37 L N 4.033 125.273 121.223 0.027 0.000 2.281 37 L HA 0.366 4.706 4.340 0.000 0.000 0.285 37 L C 1.148 178.105 176.870 0.144 0.000 1.074 37 L CA 0.488 55.391 54.840 0.105 0.000 0.817 37 L CB 0.742 42.873 42.059 0.119 0.000 1.168 37 L HN 0.641 nan 8.230 nan 0.000 0.434 38 Q N 1.842 121.649 119.800 0.013 0.000 2.304 38 Q HA 0.162 4.502 4.340 0.000 0.000 0.204 38 Q C -0.429 175.387 176.000 -0.306 0.000 0.936 38 Q CA 0.512 56.240 55.803 -0.124 0.000 0.878 38 Q CB 0.764 29.384 28.738 -0.196 0.000 0.983 38 Q HN 0.677 nan 8.270 nan 0.000 0.516 39 D N -0.960 119.373 120.400 -0.112 0.000 2.803 39 D HA 0.305 4.945 4.640 0.000 0.000 0.218 39 D C -1.570 174.807 176.300 0.127 0.000 1.245 39 D CA -0.408 53.504 54.000 -0.146 0.000 0.821 39 D CB 1.630 42.357 40.800 -0.122 0.000 1.626 39 D HN -0.054 nan 8.370 nan 0.000 0.487 40 I N 3.486 124.190 120.570 0.223 0.000 2.297 40 I HA 0.165 4.335 4.170 0.000 0.000 0.291 40 I C 1.351 177.578 176.117 0.182 0.000 1.033 40 I CA -0.547 60.822 61.300 0.114 0.000 1.253 40 I CB 1.592 39.544 38.000 -0.081 0.000 1.396 40 I HN 0.244 nan 8.210 nan 0.000 0.476 41 V N 5.073 125.059 119.914 0.120 0.000 2.649 41 V HA 0.039 4.159 4.120 0.000 0.000 0.248 41 V C 0.716 176.919 176.094 0.182 0.000 1.054 41 V CA 1.111 63.492 62.300 0.136 0.000 1.073 41 V CB -0.408 31.459 31.823 0.073 0.000 0.699 41 V HN 0.714 nan 8.190 nan 0.000 0.463 42 K N -0.330 120.149 120.400 0.131 0.000 2.569 42 K HA 0.634 4.954 4.320 0.000 0.000 0.259 42 K C -1.794 174.813 176.600 0.011 0.000 0.932 42 K CA -0.220 56.145 56.287 0.130 0.000 0.833 42 K CB 2.129 34.676 32.500 0.079 0.000 1.340 42 K HN 0.082 nan 8.250 nan 0.000 0.429 43 A N 3.042 125.892 122.820 0.051 0.000 2.340 43 A HA 0.346 4.666 4.320 0.000 0.000 0.297 43 A C -1.538 176.068 177.584 0.037 0.000 1.195 43 A CA -0.577 51.442 52.037 -0.030 0.000 0.769 43 A CB 1.121 20.068 19.000 -0.088 0.000 1.163 43 A HN 0.634 nan 8.150 nan 0.000 0.472 44 D N 2.609 123.005 120.400 -0.007 0.000 2.427 44 D HA 0.278 4.919 4.640 0.000 0.000 0.226 44 D C 1.011 177.305 176.300 -0.009 0.000 1.076 44 D CA 0.200 54.203 54.000 0.004 0.000 0.849 44 D CB 1.348 42.144 40.800 -0.006 0.000 1.052 44 D HN 0.394 nan 8.370 nan 0.000 0.515 45 S N 1.360 117.065 115.700 0.008 0.000 2.575 45 S HA -0.054 4.416 4.470 0.000 0.000 0.215 45 S C 1.502 176.100 174.600 -0.004 0.000 0.966 45 S CA 0.299 58.498 58.200 -0.001 0.000 0.911 45 S CB -0.117 63.090 63.200 0.011 0.000 0.780 45 S HN 0.319 nan 8.310 nan 0.000 0.514 46 S N 1.501 117.200 115.700 -0.002 0.000 2.470 46 S HA -0.014 4.456 4.470 0.000 0.000 0.225 46 S C 1.623 176.217 174.600 -0.011 0.000 1.006 46 S CA 0.805 59.002 58.200 -0.004 0.000 0.934 46 S CB -0.659 62.541 63.200 0.000 0.000 0.778 46 S HN 0.725 nan 8.310 nan 0.000 0.517 47 T N -2.417 112.126 114.554 -0.018 0.000 3.058 47 T HA 0.289 4.639 4.350 0.000 0.000 0.278 47 T C 0.024 174.700 174.700 -0.040 0.000 0.974 47 T CA -0.269 61.816 62.100 -0.025 0.000 0.893 47 T CB -0.420 68.434 68.868 -0.023 0.000 1.138 47 T HN 0.170 nan 8.240 nan 0.000 0.529 48 N N 2.288 120.960 118.700 -0.047 0.000 2.714 48 N HA -0.131 4.609 4.740 0.000 0.000 0.253 48 N C -0.981 174.455 175.510 -0.122 0.000 1.024 48 N CA 0.865 53.870 53.050 -0.074 0.000 0.726 48 N CB -1.239 37.211 38.487 -0.062 0.000 0.908 48 N HN 0.766 nan 8.380 nan 0.000 0.542 49 E N -0.589 119.536 120.200 -0.125 0.000 2.210 49 E HA 0.601 4.951 4.350 0.000 0.000 0.266 49 E C -0.494 175.979 176.600 -0.212 0.000 0.883 49 E CA -0.845 55.450 56.400 -0.176 0.000 0.761 49 E CB 2.203 31.846 29.700 -0.095 0.000 1.156 49 E HN -0.046 nan 8.360 nan 0.000 0.412 50 V N 2.646 122.332 119.914 -0.380 0.000 2.628 50 V HA 0.286 4.406 4.120 0.000 0.000 0.306 50 V C -0.882 175.138 176.094 -0.125 0.000 1.045 50 V CA -0.879 61.232 62.300 -0.315 0.000 0.905 50 V CB 2.072 33.613 31.823 -0.471 0.000 0.997 50 V HN 0.637 nan 8.190 nan 0.000 0.436 51 D N 4.131 124.523 120.400 -0.014 0.000 2.256 51 D HA 0.643 5.283 4.640 0.000 0.000 0.240 51 D C -0.569 175.808 176.300 0.128 0.000 1.062 51 D CA -0.065 53.991 54.000 0.094 0.000 0.832 51 D CB 1.710 42.547 40.800 0.061 0.000 1.135 51 D HN 0.280 nan 8.370 nan 0.000 0.484 52 L N 1.020 122.376 121.223 0.221 0.000 2.333 52 L HA 0.661 5.001 4.340 0.000 0.000 0.269 52 L C -0.429 176.575 176.870 0.223 0.000 1.010 52 L CA -1.285 53.693 54.840 0.231 0.000 0.818 52 L CB 1.969 44.206 42.059 0.297 0.000 1.306 52 L HN -0.022 nan 8.230 nan 0.000 0.430 53 V N 2.105 122.116 119.914 0.162 0.000 2.448 53 V HA 0.545 4.665 4.120 0.000 0.000 0.295 53 V C -1.033 175.127 176.094 0.110 0.000 1.025 53 V CA -0.483 61.848 62.300 0.051 0.000 0.859 53 V CB 1.384 33.195 31.823 -0.021 0.000 0.988 53 V HN 0.696 nan 8.190 nan 0.000 0.431 54 Y N 2.802 123.096 120.300 -0.009 0.000 2.638 54 Y HA 0.753 5.303 4.550 0.000 0.000 0.335 54 Y C -1.448 174.470 175.900 0.031 0.000 1.155 54 Y CA -1.889 56.165 58.100 -0.075 0.000 1.046 54 Y CB 1.119 39.592 38.460 0.021 0.000 1.303 54 Y HN 0.513 nan 8.280 nan 0.000 0.460 55 Y N 0.514 120.891 120.300 0.127 0.000 2.376 55 Y HA 0.507 5.057 4.550 0.000 0.000 0.325 55 Y C -0.058 175.887 175.900 0.075 0.000 1.199 55 Y CA -1.138 56.959 58.100 -0.005 0.000 1.206 55 Y CB 1.859 40.288 38.460 -0.052 0.000 1.229 55 Y HN 0.686 nan 8.280 nan 0.000 0.480 56 E N 2.675 122.913 120.200 0.063 0.000 2.235 56 E HA 0.116 4.466 4.350 0.000 0.000 0.252 56 E C -1.374 175.071 176.600 -0.259 0.000 0.886 56 E CA -0.658 55.595 56.400 -0.245 0.000 0.767 56 E CB 1.140 30.726 29.700 -0.190 0.000 1.205 56 E HN 0.644 nan 8.360 nan 0.000 0.421 57 Q N 3.541 123.182 119.800 -0.264 0.000 2.295 57 Q HA 0.148 4.488 4.340 0.000 0.000 0.259 57 Q C -0.953 174.976 176.000 -0.118 0.000 0.976 57 Q CA -0.017 55.691 55.803 -0.159 0.000 0.923 57 Q CB 1.045 29.721 28.738 -0.103 0.000 1.185 57 Q HN 0.582 nan 8.270 nan 0.000 0.410 58 Q N 3.584 123.388 119.800 0.008 0.000 2.333 58 Q HA 0.551 4.891 4.340 0.000 0.000 0.267 58 Q C -0.984 175.147 176.000 0.219 0.000 1.012 58 Q CA -0.554 55.365 55.803 0.194 0.000 0.824 58 Q CB 2.382 31.371 28.738 0.418 0.000 1.290 58 Q HN 0.387 nan 8.270 nan 0.000 0.449 59 R N 1.959 122.606 120.500 0.244 0.000 2.621 59 R HA 0.607 4.947 4.340 0.000 0.000 0.284 59 R C -1.513 174.973 176.300 0.310 0.000 0.998 59 R CA -0.622 55.541 56.100 0.106 0.000 0.895 59 R CB 1.704 32.007 30.300 0.005 0.000 1.195 59 R HN 0.763 nan 8.270 nan 0.000 0.450 60 W N 0.968 122.281 121.300 0.022 0.000 2.988 60 W HA 0.595 5.255 4.660 0.000 0.000 0.355 60 W C -1.819 174.683 176.519 -0.028 0.000 1.233 60 W CA -1.063 56.291 57.345 0.014 0.000 1.176 60 W CB 1.159 30.662 29.460 0.072 0.000 1.477 60 W HN 0.300 nan 8.180 nan 0.000 0.582 61 K N 1.958 122.452 120.400 0.155 0.000 2.565 61 K HA 0.566 4.886 4.320 0.000 0.000 0.249 61 K C -1.906 174.696 176.600 0.003 0.000 0.958 61 K CA -0.578 55.702 56.287 -0.012 0.000 0.806 61 K CB 1.421 33.895 32.500 -0.044 0.000 1.194 61 K HN 0.709 nan 8.250 nan 0.000 0.434 62 L N 4.270 125.463 121.223 -0.049 0.000 2.333 62 L HA 0.332 4.672 4.340 0.000 0.000 0.280 62 L C 0.665 177.495 176.870 -0.067 0.000 1.004 62 L CA -0.977 53.789 54.840 -0.123 0.000 0.820 62 L CB 1.604 43.525 42.059 -0.230 0.000 1.247 62 L HN 0.691 nan 8.230 nan 0.000 0.416 63 N N 0.739 119.410 118.700 -0.049 0.000 2.289 63 N HA -0.158 4.582 4.740 0.000 0.000 0.184 63 N C 1.868 177.393 175.510 0.026 0.000 1.016 63 N CA 1.442 54.486 53.050 -0.010 0.000 0.872 63 N CB 0.010 38.498 38.487 0.002 0.000 0.973 63 N HN 0.710 nan 8.380 nan 0.000 0.433 64 S N -0.221 115.496 115.700 0.027 0.000 2.500 64 S HA -0.017 4.454 4.470 0.000 0.000 0.239 64 S C 1.357 176.023 174.600 0.110 0.000 0.989 64 S CA 0.575 58.822 58.200 0.078 0.000 0.951 64 S CB -0.248 63.017 63.200 0.108 0.000 0.759 64 S HN 0.291 nan 8.310 nan 0.000 0.523 65 L N 0.178 121.462 121.223 0.101 0.000 2.857 65 L HA 0.447 4.787 4.340 0.000 0.000 0.249 65 L C 0.326 177.336 176.870 0.233 0.000 1.172 65 L CA -0.274 54.677 54.840 0.184 0.000 0.980 65 L CB 0.050 42.208 42.059 0.165 0.000 1.299 65 L HN 0.264 nan 8.230 nan 0.000 0.535 66 M N 0.257 119.940 119.600 0.140 0.000 2.241 66 M HA 0.263 4.743 4.480 0.000 0.000 0.335 66 M C -0.749 175.713 176.300 0.269 0.000 1.122 66 M CA 0.190 55.540 55.300 0.083 0.000 1.164 66 M CB 0.825 33.430 32.600 0.008 0.000 1.459 66 M HN 0.142 nan 8.290 nan 0.000 0.461 67 W N 0.664 122.016 121.300 0.087 0.000 3.248 67 W HA 0.483 5.143 4.660 0.000 0.000 0.311 67 W C -2.096 174.521 176.519 0.163 0.000 1.258 67 W CA -1.045 56.363 57.345 0.105 0.000 1.191 67 W CB 0.436 29.887 29.460 -0.015 0.000 1.389 67 W HN 0.435 nan 8.180 nan 0.000 0.561 68 D N 3.203 123.817 120.400 0.357 0.000 2.295 68 D HA 0.362 5.002 4.640 0.000 0.000 0.248 68 D C -1.503 175.032 176.300 0.392 0.000 1.154 68 D CA -2.411 51.712 54.000 0.206 0.000 0.857 68 D CB 2.125 43.022 40.800 0.161 0.000 1.117 68 D HN 0.099 nan 8.370 nan 0.000 0.468 69 P HA -0.097 nan 4.420 nan 0.000 0.216 69 P C 0.820 178.240 177.300 0.199 0.000 1.150 69 P CA 1.067 64.322 63.100 0.258 0.000 0.837 69 P CB 0.150 31.832 31.700 -0.031 0.000 0.786 70 N N -0.300 118.453 118.700 0.089 0.000 2.272 70 N HA -0.169 4.571 4.740 0.000 0.000 0.185 70 N C 1.232 176.749 175.510 0.012 0.000 1.014 70 N CA 0.787 53.860 53.050 0.038 0.000 0.870 70 N CB -0.223 38.269 38.487 0.009 0.000 0.975 70 N HN 0.393 nan 8.380 nan 0.000 0.433 71 E N -0.559 119.649 120.200 0.014 0.000 2.489 71 E HA -0.038 4.312 4.350 0.000 0.000 0.193 71 E C -0.254 176.062 176.600 -0.474 0.000 1.057 71 E CA 0.407 56.678 56.400 -0.216 0.000 0.866 71 E CB 0.326 29.863 29.700 -0.273 0.000 0.916 71 E HN 0.467 nan 8.360 nan 0.000 0.500 72 Y N -0.371 119.968 120.300 0.065 0.000 2.658 72 Y HA 0.289 4.839 4.550 0.000 0.000 0.273 72 Y C 0.941 176.863 175.900 0.037 0.000 0.992 72 Y CA -0.290 57.824 58.100 0.023 0.000 1.105 72 Y CB 1.247 39.694 38.460 -0.022 0.000 1.188 72 Y HN 0.048 nan 8.280 nan 0.000 0.616 73 G N 1.567 110.434 108.800 0.113 0.000 2.179 73 G HA2 -0.406 3.554 3.960 0.000 0.000 0.257 73 G HA3 -0.406 3.554 3.960 0.000 0.000 0.257 73 G C 0.634 175.588 174.900 0.089 0.000 1.010 73 G CA 0.700 45.848 45.100 0.080 0.000 0.736 73 G HN 0.694 nan 8.290 nan 0.000 0.513 74 N N -1.760 117.009 118.700 0.114 0.000 2.829 74 N HA -0.176 4.564 4.740 0.000 0.000 0.250 74 N C 0.401 175.994 175.510 0.138 0.000 1.090 74 N CA 0.945 54.051 53.050 0.094 0.000 0.781 74 N CB -1.090 37.425 38.487 0.046 0.000 1.124 74 N HN 0.679 nan 8.380 nan 0.000 0.559 75 I N 1.554 122.256 120.570 0.221 0.000 2.533 75 I HA -0.013 4.157 4.170 0.000 0.000 0.284 75 I C 1.898 178.286 176.117 0.452 0.000 1.109 75 I CA 0.705 62.172 61.300 0.279 0.000 1.412 75 I CB 1.103 39.231 38.000 0.213 0.000 1.396 75 I HN 0.211 nan 8.210 nan 0.000 0.543 76 T N 0.142 114.914 114.554 0.364 0.000 2.990 76 T HA 0.194 4.544 4.350 0.000 0.000 0.249 76 T C -0.105 174.867 174.700 0.452 0.000 1.039 76 T CA -0.152 62.139 62.100 0.319 0.000 1.036 76 T CB 0.054 69.018 68.868 0.160 0.000 0.994 76 T HN 0.679 nan 8.240 nan 0.000 0.489 77 D N 0.755 121.454 120.400 0.499 0.000 2.653 77 D HA 0.540 5.180 4.640 0.000 0.000 0.258 77 D C -1.031 175.512 176.300 0.404 0.000 1.252 77 D CA -1.168 53.085 54.000 0.421 0.000 0.777 77 D CB 0.651 41.542 40.800 0.152 0.000 1.339 77 D HN 0.342 nan 8.370 nan 0.000 0.422 78 F N -2.632 117.412 119.950 0.157 0.000 2.654 78 F HA 0.795 5.322 4.527 0.000 0.000 0.308 78 F C -0.893 174.942 175.800 0.057 0.000 1.108 78 F CA -1.272 56.762 58.000 0.057 0.000 0.957 78 F CB 1.296 40.275 39.000 -0.036 0.000 1.309 78 F HN 0.144 nan 8.300 nan 0.000 0.446 79 R N 0.978 121.589 120.500 0.185 0.000 2.459 79 R HA 0.731 5.071 4.340 0.000 0.000 0.281 79 R C -0.475 175.974 176.300 0.248 0.000 1.050 79 R CA -0.282 55.882 56.100 0.105 0.000 1.055 79 R CB 1.428 31.782 30.300 0.089 0.000 1.045 79 R HN 0.920 nan 8.270 nan 0.000 0.495 80 T N -0.218 114.429 114.554 0.154 0.000 2.885 80 T HA 0.268 4.618 4.350 0.000 0.000 0.322 80 T C -0.934 173.806 174.700 0.067 0.000 1.387 80 T CA -0.613 61.613 62.100 0.209 0.000 1.041 80 T CB 1.151 70.284 68.868 0.442 0.000 1.287 80 T HN 0.455 nan 8.240 nan 0.000 0.491 81 S N 1.882 117.600 115.700 0.030 0.000 2.537 81 S HA 0.395 4.865 4.470 0.000 0.000 0.286 81 S C 1.700 176.241 174.600 -0.098 0.000 1.299 81 S CA 0.233 58.417 58.200 -0.027 0.000 1.067 81 S CB 0.150 63.328 63.200 -0.036 0.000 0.864 81 S HN 0.998 nan 8.310 nan 0.000 0.494 82 A N 4.663 127.404 122.820 -0.132 0.000 2.125 82 A HA 0.098 4.418 4.320 0.000 0.000 0.219 82 A C 2.184 179.641 177.584 -0.212 0.000 1.156 82 A CA 1.601 53.475 52.037 -0.271 0.000 0.671 82 A CB -0.904 17.801 19.000 -0.492 0.000 0.794 82 A HN 1.167 nan 8.150 nan 0.000 0.459 83 A N -0.450 122.281 122.820 -0.149 0.000 2.119 83 A HA 0.002 4.322 4.320 0.000 0.000 0.216 83 A C 1.397 178.888 177.584 -0.154 0.000 1.152 83 A CA 1.267 53.229 52.037 -0.125 0.000 0.708 83 A CB -0.249 18.700 19.000 -0.086 0.000 0.805 83 A HN 0.388 nan 8.150 nan 0.000 0.460 84 D N -0.080 120.180 120.400 -0.233 0.000 2.347 84 D HA 0.103 4.743 4.640 0.000 0.000 0.215 84 D C 0.795 176.839 176.300 -0.427 0.000 0.976 84 D CA 0.776 54.509 54.000 -0.445 0.000 0.884 84 D CB 0.008 40.368 40.800 -0.733 0.000 0.915 84 D HN 0.726 nan 8.370 nan 0.000 0.526 85 I N -4.807 115.655 120.570 -0.179 0.000 3.042 85 I HA 0.481 4.651 4.170 0.000 0.000 0.310 85 I C -0.710 175.490 176.117 0.138 0.000 1.117 85 I CA -1.550 59.771 61.300 0.035 0.000 1.003 85 I CB 1.712 39.788 38.000 0.127 0.000 1.228 85 I HN -0.246 nan 8.210 nan 0.000 0.443 86 W N 3.693 125.061 121.300 0.113 0.000 2.181 86 W HA 0.523 5.183 4.660 0.000 0.000 0.335 86 W C -0.342 176.201 176.519 0.041 0.000 1.310 86 W CA 0.759 58.165 57.345 0.102 0.000 1.226 86 W CB 0.931 30.535 29.460 0.240 0.000 1.155 86 W HN 0.774 nan 8.180 nan 0.000 0.565 87 T N 4.631 118.612 114.554 -0.955 0.000 2.909 87 T HA 0.535 4.885 4.350 0.000 0.000 0.299 87 T C -2.631 170.994 174.700 -1.793 0.000 1.073 87 T CA -2.101 59.336 62.100 -1.104 0.000 0.999 87 T CB 1.682 70.224 68.868 -0.543 0.000 1.098 87 T HN 0.324 nan 8.240 nan 0.000 0.477 88 P HA 0.222 nan 4.420 nan 0.000 0.272 88 P C -0.431 176.641 177.300 -0.378 0.000 1.223 88 P CA -0.146 62.438 63.100 -0.860 0.000 0.784 88 P CB 0.550 31.980 31.700 -0.451 0.000 0.923 89 D N 1.978 122.310 120.400 -0.113 0.000 3.168 89 D HA 0.073 4.713 4.640 0.000 0.000 0.255 89 D C 0.208 176.600 176.300 0.152 0.000 1.314 89 D CA -0.395 53.625 54.000 0.035 0.000 0.900 89 D CB -0.513 40.366 40.800 0.132 0.000 1.072 89 D HN 0.082 nan 8.370 nan 0.000 0.487 90 I N 1.448 122.101 120.570 0.140 0.000 2.581 90 I HA 0.055 4.225 4.170 0.000 0.000 0.285 90 I C 0.459 176.755 176.117 0.298 0.000 1.129 90 I CA 0.445 61.893 61.300 0.248 0.000 1.397 90 I CB -0.037 38.096 38.000 0.222 0.000 1.399 90 I HN 0.015 nan 8.210 nan 0.000 0.537 91 T N 5.517 120.292 114.554 0.368 0.000 2.876 91 T HA 0.617 4.967 4.350 0.000 0.000 0.289 91 T C 0.095 174.997 174.700 0.337 0.000 1.014 91 T CA -0.594 61.673 62.100 0.278 0.000 0.986 91 T CB 2.015 70.961 68.868 0.130 0.000 1.021 91 T HN 0.674 nan 8.240 nan 0.000 0.458 92 A N 1.595 124.507 122.820 0.153 0.000 2.409 92 A HA 0.462 4.782 4.320 0.000 0.000 0.262 92 A C 0.101 177.691 177.584 0.010 0.000 1.113 92 A CA -0.162 51.775 52.037 -0.166 0.000 0.790 92 A CB -0.048 18.771 19.000 -0.300 0.000 1.046 92 A HN 0.931 nan 8.150 nan 0.000 0.496 93 Y N 1.502 121.682 120.300 -0.200 0.000 2.519 93 Y HA 0.004 4.554 4.550 0.000 0.000 0.287 93 Y C 1.911 177.784 175.900 -0.046 0.000 1.128 93 Y CA 1.259 59.339 58.100 -0.032 0.000 1.282 93 Y CB 0.305 38.769 38.460 0.007 0.000 1.027 93 Y HN 0.697 nan 8.280 nan 0.000 0.551 94 S N -1.620 114.114 115.700 0.057 0.000 2.809 94 S HA 0.207 4.677 4.470 0.000 0.000 0.248 94 S C 0.216 174.861 174.600 0.074 0.000 1.071 94 S CA -0.466 57.776 58.200 0.068 0.000 1.059 94 S CB -0.665 62.600 63.200 0.108 0.000 0.923 94 S HN 0.157 nan 8.310 nan 0.000 0.516 95 S N 1.525 117.239 115.700 0.023 0.000 2.568 95 S HA 0.271 4.742 4.470 0.000 0.000 0.282 95 S C 1.081 175.693 174.600 0.021 0.000 1.338 95 S CA 0.344 58.572 58.200 0.047 0.000 1.045 95 S CB 0.800 64.003 63.200 0.004 0.000 0.873 95 S HN 0.580 nan 8.310 nan 0.000 0.516 96 T N -0.724 113.850 114.554 0.033 0.000 3.001 96 T HA 0.346 4.696 4.350 0.000 0.000 0.251 96 T C 0.532 175.229 174.700 -0.005 0.000 1.040 96 T CA -0.449 61.653 62.100 0.003 0.000 0.985 96 T CB -0.040 68.827 68.868 -0.003 0.000 1.011 96 T HN 0.576 nan 8.240 nan 0.000 0.509 97 R N 1.176 121.680 120.500 0.006 0.000 2.836 97 R HA 0.539 4.879 4.340 0.000 0.000 0.269 97 R C -3.265 173.032 176.300 -0.005 0.000 1.010 97 R CA -2.147 53.952 56.100 -0.001 0.000 0.930 97 R CB 0.451 30.757 30.300 0.011 0.000 1.218 97 R HN 0.052 nan 8.270 nan 0.000 0.473 98 P HA 0.086 nan 4.420 nan 0.000 0.271 98 P C -0.211 177.094 177.300 0.007 0.000 1.220 98 P CA -0.332 62.757 63.100 -0.019 0.000 0.768 98 P CB 0.462 32.145 31.700 -0.027 0.000 0.848 99 V N 4.426 124.353 119.914 0.022 0.000 2.617 99 V HA -0.095 4.025 4.120 0.000 0.000 0.304 99 V C 0.777 176.882 176.094 0.018 0.000 1.040 99 V CA 0.645 62.972 62.300 0.046 0.000 1.149 99 V CB -0.327 31.545 31.823 0.081 0.000 0.914 99 V HN 0.517 nan 8.190 nan 0.000 0.487 100 Q N 3.450 123.255 119.800 0.008 0.000 2.314 100 Q HA 0.425 4.765 4.340 0.000 0.000 0.259 100 Q C -0.798 175.184 176.000 -0.030 0.000 0.951 100 Q CA -0.620 55.178 55.803 -0.009 0.000 0.909 100 Q CB 2.022 30.755 28.738 -0.009 0.000 1.236 100 Q HN 0.614 nan 8.270 nan 0.000 0.444 101 V N 5.110 125.010 119.914 -0.024 0.000 2.455 101 V HA 0.041 4.161 4.120 0.000 0.000 0.273 101 V C 0.884 176.953 176.094 -0.041 0.000 1.045 101 V CA 0.285 62.564 62.300 -0.034 0.000 0.976 101 V CB 0.656 32.474 31.823 -0.008 0.000 0.993 101 V HN 0.793 nan 8.190 nan 0.000 0.475 102 L N 3.856 125.042 121.223 -0.062 0.000 2.590 102 L HA 0.210 4.550 4.340 0.000 0.000 0.227 102 L C 0.948 177.785 176.870 -0.055 0.000 1.099 102 L CA 0.241 55.049 54.840 -0.054 0.000 0.872 102 L CB 0.320 42.344 42.059 -0.057 0.000 1.088 102 L HN 0.778 nan 8.230 nan 0.000 0.479 103 S N -1.652 114.008 115.700 -0.066 0.000 2.634 103 S HA 0.681 5.151 4.470 0.000 0.000 0.296 103 S C -2.747 171.832 174.600 -0.035 0.000 1.104 103 S CA -1.514 56.643 58.200 -0.072 0.000 0.920 103 S CB 1.431 64.552 63.200 -0.130 0.000 1.111 103 S HN -0.241 nan 8.310 nan 0.000 0.493 104 P HA 0.167 nan 4.420 nan 0.000 0.266 104 P C -0.715 176.634 177.300 0.082 0.000 1.195 104 P CA -0.032 63.079 63.100 0.019 0.000 0.768 104 P CB 0.213 31.918 31.700 0.009 0.000 0.838 105 Q N 2.828 122.703 119.800 0.126 0.000 3.006 105 Q HA 0.306 4.646 4.340 0.000 0.000 0.260 105 Q C -0.245 175.874 176.000 0.198 0.000 1.356 105 Q CA 0.285 56.239 55.803 0.252 0.000 1.070 105 Q CB -0.277 28.548 28.738 0.144 0.000 1.507 105 Q HN 0.486 nan 8.270 nan 0.000 0.568 106 I N 0.507 121.244 120.570 0.278 0.000 2.499 106 I HA 0.540 4.710 4.170 0.000 0.000 0.288 106 I C -0.338 175.909 176.117 0.217 0.000 1.048 106 I CA -0.974 60.416 61.300 0.150 0.000 1.062 106 I CB 1.999 40.050 38.000 0.085 0.000 1.238 106 I HN 0.187 nan 8.210 nan 0.000 0.426 107 A N 5.885 128.755 122.820 0.084 0.000 2.294 107 A HA 0.851 5.171 4.320 0.000 0.000 0.330 107 A C -0.625 176.929 177.584 -0.051 0.000 1.133 107 A CA -0.541 51.529 52.037 0.056 0.000 0.836 107 A CB 1.390 20.326 19.000 -0.106 0.000 1.190 107 A HN 0.431 nan 8.150 nan 0.000 0.492 108 V N 1.376 121.228 119.914 -0.104 0.000 2.435 108 V HA 0.465 4.585 4.120 0.000 0.000 0.290 108 V C -0.405 175.518 176.094 -0.284 0.000 1.030 108 V CA -0.375 61.821 62.300 -0.174 0.000 0.881 108 V CB 1.372 33.125 31.823 -0.116 0.000 0.983 108 V HN 0.610 nan 8.190 nan 0.000 0.445 109 V N 3.840 123.493 119.914 -0.434 0.000 2.495 109 V HA 0.543 4.663 4.120 0.000 0.000 0.298 109 V C 0.184 176.150 176.094 -0.214 0.000 1.031 109 V CA -0.349 61.695 62.300 -0.427 0.000 0.871 109 V CB 2.006 33.428 31.823 -0.669 0.000 0.988 109 V HN 0.939 nan 8.190 nan 0.000 0.432 110 T N 1.930 116.397 114.554 -0.145 0.000 2.945 110 T HA 0.310 4.660 4.350 0.000 0.000 0.286 110 T C 1.092 175.501 174.700 -0.485 0.000 1.025 110 T CA -0.091 61.910 62.100 -0.165 0.000 1.039 110 T CB 1.223 69.951 68.868 -0.233 0.000 1.068 110 T HN 1.000 nan 8.240 nan 0.000 0.497 111 H N 0.545 119.063 119.070 -0.919 0.000 2.489 111 H HA -0.072 4.484 4.556 0.000 0.000 0.293 111 H C 1.358 176.185 175.328 -0.834 0.000 1.066 111 H CA 1.852 56.860 56.048 -1.733 0.000 1.305 111 H CB -0.182 28.695 29.762 -1.475 0.000 1.386 111 H HN 0.567 nan 8.280 nan 0.000 0.551 112 D N -0.578 119.215 120.400 -1.012 0.000 2.349 112 D HA 0.071 4.712 4.640 0.000 0.000 0.224 112 D C 1.753 177.854 176.300 -0.331 0.000 1.029 112 D CA 0.629 54.263 54.000 -0.612 0.000 0.879 112 D CB -0.289 40.169 40.800 -0.570 0.000 0.906 112 D HN 0.644 nan 8.370 nan 0.000 0.528 113 G N -0.189 108.437 108.800 -0.291 0.000 2.179 113 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 113 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 113 G C 0.264 175.061 174.900 -0.171 0.000 0.990 113 G CA 0.158 45.171 45.100 -0.144 0.000 0.646 113 G HN 0.759 nan 8.290 nan 0.000 0.517 114 S N -0.398 115.161 115.700 -0.236 0.000 2.565 114 S HA 0.756 5.226 4.470 0.000 0.000 0.274 114 S C 0.020 174.401 174.600 -0.366 0.000 1.309 114 S CA -0.311 57.723 58.200 -0.276 0.000 1.043 114 S CB 2.738 65.794 63.200 -0.240 0.000 0.939 114 S HN 1.041 nan 8.310 nan 0.000 0.504 115 V N 3.687 123.243 119.914 -0.597 0.000 2.628 115 V HA 0.567 4.687 4.120 0.000 0.000 0.306 115 V C -0.270 175.399 176.094 -0.708 0.000 1.045 115 V CA -0.756 61.089 62.300 -0.759 0.000 0.905 115 V CB 1.734 32.783 31.823 -1.289 0.000 0.997 115 V HN 1.028 nan 8.190 nan 0.000 0.436 116 M N 4.959 124.296 119.600 -0.438 0.000 2.259 116 M HA 0.662 5.142 4.480 0.000 0.000 0.304 116 M C -2.282 173.972 176.300 -0.078 0.000 1.019 116 M CA -0.559 54.591 55.300 -0.250 0.000 0.922 116 M CB 1.774 34.278 32.600 -0.159 0.000 1.600 116 M HN 0.677 nan 8.290 nan 0.000 0.433 117 F N 6.777 126.625 119.950 -0.170 0.000 2.562 117 F HA 0.585 5.112 4.527 0.000 0.000 0.319 117 F C -1.702 174.083 175.800 -0.024 0.000 1.154 117 F CA -0.982 56.984 58.000 -0.057 0.000 0.931 117 F CB 1.249 40.300 39.000 0.085 0.000 1.198 117 F HN 0.480 nan 8.300 nan 0.000 0.444 118 I N 8.392 128.657 120.570 -0.509 0.000 2.750 118 I HA 0.249 4.419 4.170 0.000 0.000 0.279 118 I C -2.463 173.305 176.117 -0.581 0.000 1.206 118 I CA -1.599 59.427 61.300 -0.457 0.000 1.101 118 I CB 0.848 38.684 38.000 -0.273 0.000 1.431 118 I HN 0.308 nan 8.210 nan 0.000 0.551 119 P HA 0.282 nan 4.420 nan 0.000 0.279 119 P C -0.439 176.707 177.300 -0.256 0.000 1.239 119 P CA -0.166 62.633 63.100 -0.500 0.000 0.789 119 P CB 1.721 33.132 31.700 -0.483 0.000 0.933 120 A N 3.639 126.346 122.820 -0.188 0.000 2.301 120 A HA 0.517 4.838 4.320 0.000 0.000 0.312 120 A C -0.160 177.307 177.584 -0.195 0.000 1.182 120 A CA -0.366 51.613 52.037 -0.096 0.000 0.826 120 A CB 0.565 19.556 19.000 -0.014 0.000 1.134 120 A HN 0.590 nan 8.150 nan 0.000 0.501 121 Q N 0.979 120.552 119.800 -0.378 0.000 2.416 121 Q HA 0.474 4.814 4.340 0.000 0.000 0.281 121 Q C -0.989 174.783 176.000 -0.380 0.000 1.067 121 Q CA -0.870 54.705 55.803 -0.381 0.000 0.809 121 Q CB 2.764 31.250 28.738 -0.420 0.000 1.418 121 Q HN 0.735 nan 8.270 nan 0.000 0.411 122 R N 1.838 122.249 120.500 -0.148 0.000 2.295 122 R HA 0.497 4.837 4.340 0.000 0.000 0.324 122 R C -1.611 174.730 176.300 0.068 0.000 0.968 122 R CA -0.600 55.482 56.100 -0.029 0.000 0.837 122 R CB 0.877 31.175 30.300 -0.003 0.000 1.133 122 R HN 0.563 nan 8.270 nan 0.000 0.450 123 L N 2.418 123.762 121.223 0.202 0.000 2.346 123 L HA 0.465 4.805 4.340 0.000 0.000 0.274 123 L C -1.031 175.992 176.870 0.256 0.000 1.007 123 L CA -0.036 54.965 54.840 0.270 0.000 0.818 123 L CB 2.355 44.686 42.059 0.453 0.000 1.284 123 L HN 0.477 nan 8.230 nan 0.000 0.424 124 S N 4.741 120.562 115.700 0.202 0.000 2.437 124 S HA 0.754 5.224 4.470 0.000 0.000 0.305 124 S C -0.814 173.928 174.600 0.236 0.000 1.109 124 S CA -0.381 57.923 58.200 0.173 0.000 1.099 124 S CB 0.522 63.766 63.200 0.073 0.000 1.004 124 S HN 0.516 nan 8.310 nan 0.000 0.475 125 F N 0.239 120.184 119.950 -0.008 0.000 2.675 125 F HA 0.703 5.230 4.527 0.000 0.000 0.324 125 F C -0.881 174.905 175.800 -0.024 0.000 1.106 125 F CA -1.681 56.302 58.000 -0.028 0.000 0.970 125 F CB 1.037 40.005 39.000 -0.055 0.000 1.385 125 F HN 0.260 nan 8.300 nan 0.000 0.489 126 M N 2.971 122.522 119.600 -0.082 0.000 2.156 126 M HA 0.370 4.850 4.480 0.000 0.000 0.345 126 M C -1.072 175.056 176.300 -0.287 0.000 1.398 126 M CA -0.161 55.046 55.300 -0.155 0.000 1.148 126 M CB 0.593 33.190 32.600 -0.005 0.000 1.663 126 M HN 0.669 nan 8.290 nan 0.000 0.464 127 c N 3.596 121.980 118.600 -0.361 0.000 2.642 127 c HA 0.354 4.924 4.570 0.000 0.000 0.344 127 c C -1.072 172.930 174.090 -0.146 0.000 1.110 127 c CA -0.851 55.300 56.329 -0.296 0.000 1.298 127 c CB 1.508 43.672 42.510 -0.576 0.000 1.827 127 c HN 0.832 nan 8.230 nan 0.000 0.467 128 D N 6.524 126.883 120.400 -0.068 0.000 2.411 128 D HA 0.338 4.978 4.640 0.000 0.000 0.225 128 D C -1.284 174.990 176.300 -0.042 0.000 1.156 128 D CA -1.783 52.188 54.000 -0.048 0.000 0.874 128 D CB 1.363 42.142 40.800 -0.035 0.000 1.034 128 D HN 0.511 nan 8.370 nan 0.000 0.502 129 P HA 0.018 nan 4.420 nan 0.000 0.253 129 P C -0.141 177.112 177.300 -0.078 0.000 1.281 129 P CA -0.153 62.920 63.100 -0.044 0.000 0.792 129 P CB -0.208 31.501 31.700 0.015 0.000 1.193 130 T N 0.813 115.329 114.554 -0.063 0.000 2.871 130 T HA 0.319 4.669 4.350 0.000 0.000 0.296 130 T C 1.475 176.123 174.700 -0.085 0.000 0.998 130 T CA 1.307 63.373 62.100 -0.056 0.000 1.162 130 T CB -0.114 68.729 68.868 -0.041 0.000 0.947 130 T HN 0.367 nan 8.240 nan 0.000 0.536 131 G N 2.080 110.836 108.800 -0.072 0.000 2.176 131 G HA2 -0.267 3.693 3.960 0.000 0.000 0.232 131 G HA3 -0.267 3.693 3.960 0.000 0.000 0.232 131 G C 0.960 175.792 174.900 -0.112 0.000 0.986 131 G CA 0.105 45.156 45.100 -0.083 0.000 0.643 131 G HN 0.690 nan 8.290 nan 0.000 0.522 132 V N 1.549 121.392 119.914 -0.119 0.000 2.809 132 V HA 0.074 4.195 4.120 0.000 0.000 0.256 132 V C 1.900 177.998 176.094 0.006 0.000 1.080 132 V CA 2.516 64.747 62.300 -0.116 0.000 1.102 132 V CB -0.050 31.740 31.823 -0.055 0.000 0.705 132 V HN 0.616 nan 8.190 nan 0.000 0.475 133 D N -0.230 120.175 120.400 0.008 0.000 2.395 133 D HA 0.126 4.766 4.640 0.000 0.000 0.226 133 D C 0.632 176.928 176.300 -0.006 0.000 1.146 133 D CA 0.575 54.584 54.000 0.015 0.000 0.830 133 D CB 0.047 40.859 40.800 0.020 0.000 0.958 133 D HN 0.536 nan 8.370 nan 0.000 0.501 134 S N -0.521 115.165 115.700 -0.023 0.000 2.759 134 S HA 0.381 4.851 4.470 0.000 0.000 0.310 134 S C 0.842 175.425 174.600 -0.028 0.000 1.123 134 S CA -0.473 57.712 58.200 -0.025 0.000 0.959 134 S CB 2.081 65.261 63.200 -0.034 0.000 1.172 134 S HN 0.103 nan 8.310 nan 0.000 0.539 135 E N -0.170 120.015 120.200 -0.024 0.000 2.400 135 E HA 0.067 4.417 4.350 0.000 0.000 0.195 135 E C 1.168 177.751 176.600 -0.028 0.000 1.012 135 E CA 0.312 56.700 56.400 -0.021 0.000 0.875 135 E CB -0.199 29.493 29.700 -0.014 0.000 0.859 135 E HN 0.726 nan 8.360 nan 0.000 0.498 136 E N 1.144 121.322 120.200 -0.037 0.000 2.107 136 E HA 0.079 4.429 4.350 0.000 0.000 0.191 136 E C 1.092 177.651 176.600 -0.068 0.000 0.982 136 E CA 0.702 57.076 56.400 -0.043 0.000 0.809 136 E CB -0.042 29.633 29.700 -0.042 0.000 0.756 136 E HN 0.379 nan 8.360 nan 0.000 0.459 137 G N 1.007 109.751 108.800 -0.094 0.000 2.582 137 G HA2 0.022 3.982 3.960 0.000 0.000 0.222 137 G HA3 0.022 3.982 3.960 0.000 0.000 0.222 137 G C -0.892 173.863 174.900 -0.242 0.000 1.311 137 G CA -0.470 44.529 45.100 -0.169 0.000 0.915 137 G HN 0.512 nan 8.290 nan 0.000 0.528 138 A N -1.019 121.527 122.820 -0.457 0.000 2.340 138 A HA 0.939 5.259 4.320 0.000 0.000 0.331 138 A C 0.124 177.500 177.584 -0.347 0.000 1.140 138 A CA 0.547 52.312 52.037 -0.454 0.000 0.801 138 A CB 1.736 20.340 19.000 -0.660 0.000 1.234 138 A HN 1.574 nan 8.150 nan 0.000 0.469 139 T N 0.660 115.136 114.554 -0.131 0.000 2.829 139 T HA 0.594 4.944 4.350 0.000 0.000 0.280 139 T C -0.765 173.990 174.700 0.092 0.000 0.999 139 T CA -0.201 61.905 62.100 0.009 0.000 0.983 139 T CB 0.819 69.689 68.868 0.004 0.000 0.968 139 T HN 0.778 nan 8.240 nan 0.000 0.446 140 c N 1.784 120.503 118.600 0.199 0.000 3.291 140 c HA 0.997 5.567 4.570 0.000 0.000 0.316 140 c C -0.698 173.525 174.090 0.222 0.000 1.391 140 c CA -0.622 55.849 56.329 0.236 0.000 1.394 140 c CB 1.554 44.267 42.510 0.338 0.000 1.744 140 c HN 1.098 nan 8.230 nan 0.000 0.461 141 A N 0.461 123.427 122.820 0.244 0.000 2.547 141 A HA 0.847 5.167 4.320 0.000 0.000 0.297 141 A C -1.652 175.942 177.584 0.016 0.000 1.056 141 A CA -0.417 51.668 52.037 0.081 0.000 0.688 141 A CB 1.582 20.604 19.000 0.037 0.000 1.282 141 A HN 1.622 nan 8.150 nan 0.000 0.400 142 V N 1.767 121.547 119.914 -0.224 0.000 2.733 142 V HA 0.630 4.751 4.120 0.000 0.000 0.306 142 V C -1.119 174.724 176.094 -0.417 0.000 1.084 142 V CA -0.685 61.380 62.300 -0.391 0.000 0.905 142 V CB 1.954 33.276 31.823 -0.835 0.000 1.010 142 V HN 0.909 nan 8.190 nan 0.000 0.424 143 K N 5.565 125.733 120.400 -0.387 0.000 2.183 143 K HA 0.649 4.969 4.320 0.000 0.000 0.274 143 K C -1.430 174.893 176.600 -0.463 0.000 1.009 143 K CA -0.024 56.060 56.287 -0.338 0.000 0.888 143 K CB 1.367 33.627 32.500 -0.400 0.000 1.078 143 K HN 0.570 nan 8.250 nan 0.000 0.459 144 F N 0.719 120.645 119.950 -0.041 0.000 2.495 144 F HA 0.679 5.206 4.527 0.000 0.000 0.327 144 F C 0.790 176.681 175.800 0.151 0.000 1.103 144 F CA -0.472 57.617 58.000 0.148 0.000 0.949 144 F CB 2.415 41.570 39.000 0.259 0.000 1.142 144 F HN 0.607 nan 8.300 nan 0.000 0.457 145 G N 0.214 109.307 108.800 0.487 0.000 2.495 145 G HA2 0.374 4.334 3.960 0.000 0.000 0.294 145 G HA3 0.374 4.334 3.960 0.000 0.000 0.294 145 G C -1.620 173.587 174.900 0.511 0.000 1.397 145 G CA -0.922 44.434 45.100 0.428 0.000 0.790 145 G HN 0.585 nan 8.290 nan 0.000 0.486 146 S N -0.349 115.607 115.700 0.426 0.000 2.537 146 S HA 0.093 4.563 4.470 0.000 0.000 0.286 146 S C 0.982 175.883 174.600 0.501 0.000 1.299 146 S CA -0.049 58.412 58.200 0.435 0.000 1.067 146 S CB 0.187 63.638 63.200 0.419 0.000 0.864 146 S HN 0.579 nan 8.310 nan 0.000 0.494 147 W N 4.938 126.356 121.300 0.197 0.000 2.453 147 W HA -0.025 4.635 4.660 0.000 0.000 0.289 147 W C 1.358 177.924 176.519 0.078 0.000 1.215 147 W CA 1.436 58.798 57.345 0.027 0.000 1.297 147 W CB -0.012 29.404 29.460 -0.074 0.000 1.113 147 W HN 0.730 nan 8.180 nan 0.000 0.551 148 V N -2.840 117.180 119.914 0.177 0.000 3.621 148 V HA 0.212 4.332 4.120 0.000 0.000 0.263 148 V C -0.246 175.824 176.094 -0.039 0.000 1.272 148 V CA 0.061 62.347 62.300 -0.023 0.000 1.080 148 V CB -0.946 30.794 31.823 -0.138 0.000 0.816 148 V HN -0.038 nan 8.190 nan 0.000 0.451 149 Y N 2.781 123.212 120.300 0.218 0.000 2.326 149 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 149 Y C 1.179 176.903 175.900 -0.292 0.000 1.023 149 Y CA -0.040 58.088 58.100 0.046 0.000 1.143 149 Y CB 1.483 39.992 38.460 0.081 0.000 1.183 149 Y HN 0.307 nan 8.280 nan 0.000 0.485 150 S N 0.865 116.291 115.700 -0.456 0.000 2.617 150 S HA 0.211 4.681 4.470 0.000 0.000 0.259 150 S C 1.532 175.851 174.600 -0.469 0.000 1.301 150 S CA -0.279 57.335 58.200 -0.977 0.000 0.984 150 S CB 0.867 63.685 63.200 -0.637 0.000 0.954 150 S HN 0.935 nan 8.310 nan 0.000 0.572 151 G N -0.532 107.924 108.800 -0.574 0.000 2.535 151 G HA2 -0.024 3.936 3.960 0.000 0.000 0.218 151 G HA3 -0.024 3.936 3.960 0.000 0.000 0.218 151 G C 0.571 175.294 174.900 -0.294 0.000 1.122 151 G CA 0.207 45.067 45.100 -0.400 0.000 0.769 151 G HN 0.612 nan 8.290 nan 0.000 0.549 152 F N 0.309 120.205 119.950 -0.089 0.000 2.615 152 F HA 0.254 4.781 4.527 0.000 0.000 0.297 152 F C 2.315 178.100 175.800 -0.025 0.000 1.124 152 F CA 0.506 58.480 58.000 -0.044 0.000 1.451 152 F CB 0.248 39.226 39.000 -0.038 0.000 1.103 152 F HN 0.174 nan 8.300 nan 0.000 0.569 153 E N -0.543 119.736 120.200 0.133 0.000 2.288 153 E HA 0.296 4.646 4.350 0.000 0.000 0.200 153 E C 0.164 176.747 176.600 -0.028 0.000 0.880 153 E CA 0.391 56.837 56.400 0.077 0.000 0.971 153 E CB 0.784 30.614 29.700 0.216 0.000 0.954 153 E HN 0.081 nan 8.360 nan 0.000 0.489 154 I N 1.661 122.226 120.570 -0.009 0.000 2.410 154 I HA 0.256 4.426 4.170 0.000 0.000 0.286 154 I C -0.925 175.197 176.117 0.007 0.000 1.009 154 I CA -0.832 60.462 61.300 -0.011 0.000 1.111 154 I CB 1.599 39.614 38.000 0.025 0.000 1.262 154 I HN -0.024 nan 8.210 nan 0.000 0.443 155 D N 6.541 126.951 120.400 0.015 0.000 2.277 155 D HA 0.651 5.292 4.640 0.000 0.000 0.250 155 D C -0.914 175.415 176.300 0.048 0.000 1.032 155 D CA -0.111 53.900 54.000 0.019 0.000 0.947 155 D CB 1.675 42.486 40.800 0.018 0.000 1.159 155 D HN 0.279 nan 8.370 nan 0.000 0.460 156 L N 1.535 122.788 121.223 0.051 0.000 2.354 156 L HA 0.578 4.918 4.340 0.000 0.000 0.264 156 L C -0.226 176.678 176.870 0.056 0.000 1.008 156 L CA -0.878 54.003 54.840 0.069 0.000 0.819 156 L CB 2.005 44.117 42.059 0.089 0.000 1.339 156 L HN 0.437 nan 8.230 nan 0.000 0.420 157 K N -0.553 119.882 120.400 0.059 0.000 2.556 157 K HA 0.697 5.017 4.320 0.000 0.000 0.274 157 K C -1.073 175.556 176.600 0.048 0.000 0.966 157 K CA -0.831 55.485 56.287 0.048 0.000 0.865 157 K CB 2.062 34.585 32.500 0.039 0.000 1.444 157 K HN 0.541 nan 8.250 nan 0.000 0.433 158 T N -2.069 112.511 114.554 0.044 0.000 2.952 158 T HA 0.293 4.643 4.350 0.000 0.000 0.286 158 T C -0.076 174.641 174.700 0.028 0.000 1.024 158 T CA -0.576 61.548 62.100 0.040 0.000 1.029 158 T CB 1.362 70.261 68.868 0.052 0.000 1.094 158 T HN 0.525 nan 8.240 nan 0.000 0.515 159 D N 0.023 120.436 120.400 0.021 0.000 2.271 159 D HA 0.169 4.809 4.640 0.000 0.000 0.206 159 D C 0.729 177.040 176.300 0.018 0.000 0.967 159 D CA 0.921 54.930 54.000 0.016 0.000 0.867 159 D CB 0.608 41.413 40.800 0.009 0.000 0.960 159 D HN 0.698 nan 8.370 nan 0.000 0.509 160 T N -1.182 113.385 114.554 0.023 0.000 2.843 160 T HA 0.177 4.527 4.350 0.000 0.000 0.302 160 T C -0.811 173.907 174.700 0.030 0.000 1.232 160 T CA -0.629 61.485 62.100 0.023 0.000 1.009 160 T CB 1.647 70.527 68.868 0.021 0.000 1.254 160 T HN -0.401 nan 8.240 nan 0.000 0.504 161 D N 1.117 121.532 120.400 0.025 0.000 2.340 161 D HA 0.176 4.816 4.640 0.000 0.000 0.220 161 D C 0.051 176.365 176.300 0.023 0.000 1.039 161 D CA 0.590 54.605 54.000 0.024 0.000 0.866 161 D CB 0.389 41.199 40.800 0.017 0.000 0.913 161 D HN 0.266 nan 8.370 nan 0.000 0.523 162 Q N 0.166 119.981 119.800 0.024 0.000 2.347 162 Q HA 0.289 4.629 4.340 0.000 0.000 0.262 162 Q C -0.835 175.184 176.000 0.030 0.000 0.980 162 Q CA -0.497 55.318 55.803 0.020 0.000 0.867 162 Q CB 1.772 30.519 28.738 0.016 0.000 1.242 162 Q HN -0.159 nan 8.270 nan 0.000 0.453 163 V N 3.364 123.293 119.914 0.026 0.000 2.585 163 V HA -0.021 4.099 4.120 0.000 0.000 0.296 163 V C 0.446 176.560 176.094 0.033 0.000 1.035 163 V CA -0.186 62.139 62.300 0.041 0.000 1.084 163 V CB 0.768 32.595 31.823 0.006 0.000 0.953 163 V HN 0.707 nan 8.190 nan 0.000 0.483 164 D N 4.181 124.610 120.400 0.049 0.000 2.401 164 D HA 0.102 4.742 4.640 0.000 0.000 0.254 164 D C 0.379 176.705 176.300 0.043 0.000 1.192 164 D CA 0.353 54.380 54.000 0.044 0.000 0.885 164 D CB 0.908 41.739 40.800 0.052 0.000 1.147 164 D HN 0.493 nan 8.370 nan 0.000 0.478 165 L N 2.934 124.182 121.223 0.042 0.000 2.959 165 L HA 0.020 4.360 4.340 0.000 0.000 0.259 165 L C 2.046 178.974 176.870 0.097 0.000 1.185 165 L CA -0.120 54.757 54.840 0.062 0.000 0.998 165 L CB 0.221 42.278 42.059 -0.003 0.000 1.337 165 L HN 0.323 nan 8.230 nan 0.000 0.555 166 S N -1.747 114.000 115.700 0.078 0.000 2.453 166 S HA -0.067 4.404 4.470 0.000 0.000 0.231 166 S C 1.510 176.169 174.600 0.097 0.000 1.005 166 S CA 0.902 59.150 58.200 0.079 0.000 0.949 166 S CB -0.044 63.194 63.200 0.063 0.000 0.774 166 S HN 0.305 nan 8.310 nan 0.000 0.510 167 S N 0.108 115.868 115.700 0.099 0.000 2.568 167 S HA 0.316 4.786 4.470 0.000 0.000 0.232 167 S C -0.146 174.513 174.600 0.098 0.000 0.975 167 S CA -0.716 57.538 58.200 0.089 0.000 0.949 167 S CB -0.350 62.890 63.200 0.066 0.000 0.829 167 S HN 0.619 nan 8.310 nan 0.000 0.479 168 Y N 2.544 122.864 120.300 0.033 0.000 2.497 168 Y HA 0.145 4.695 4.550 0.000 0.000 0.334 168 Y C 0.109 176.084 175.900 0.126 0.000 1.199 168 Y CA -0.795 57.340 58.100 0.059 0.000 1.425 168 Y CB 0.181 38.667 38.460 0.044 0.000 1.291 168 Y HN 0.280 nan 8.280 nan 0.000 0.562 169 Y N 5.951 125.866 120.300 -0.642 0.000 2.537 169 Y HA 0.300 4.850 4.550 0.000 0.000 0.339 169 Y C 0.827 176.650 175.900 -0.128 0.000 1.066 169 Y CA -0.701 57.197 58.100 -0.338 0.000 1.357 169 Y CB 0.648 38.880 38.460 -0.380 0.000 1.175 169 Y HN 0.763 nan 8.280 nan 0.000 0.525 170 A N 3.468 126.150 122.820 -0.229 0.000 2.119 170 A HA -0.052 4.268 4.320 0.000 0.000 0.217 170 A C 1.661 178.989 177.584 -0.427 0.000 1.153 170 A CA 1.501 53.415 52.037 -0.205 0.000 0.692 170 A CB -0.272 18.678 19.000 -0.084 0.000 0.799 170 A HN 0.636 nan 8.150 nan 0.000 0.458 171 S N -0.290 114.782 115.700 -1.048 0.000 2.575 171 S HA 0.202 4.673 4.470 0.000 0.000 0.237 171 S C 0.652 174.805 174.600 -0.746 0.000 0.975 171 S CA 0.108 57.824 58.200 -0.807 0.000 0.960 171 S CB -0.093 62.760 63.200 -0.578 0.000 0.822 171 S HN 0.539 nan 8.310 nan 0.000 0.472 172 S N 1.680 116.976 115.700 -0.672 0.000 2.560 172 S HA 0.072 4.542 4.470 0.000 0.000 0.276 172 S C 1.424 176.010 174.600 -0.023 0.000 1.350 172 S CA -0.084 58.079 58.200 -0.062 0.000 1.024 172 S CB 0.447 63.706 63.200 0.098 0.000 0.864 172 S HN 0.146 nan 8.310 nan 0.000 0.536 173 K N 1.499 121.905 120.400 0.010 0.000 2.155 173 K HA 0.035 4.355 4.320 0.000 0.000 0.203 173 K C -0.304 176.032 176.600 -0.440 0.000 1.052 173 K CA 1.173 57.317 56.287 -0.238 0.000 0.948 173 K CB -0.239 32.061 32.500 -0.334 0.000 0.728 173 K HN 0.665 nan 8.250 nan 0.000 0.448 174 Y N 1.097 121.506 120.300 0.182 0.000 2.393 174 Y HA 0.197 4.747 4.550 0.000 0.000 0.341 174 Y C 0.254 176.311 175.900 0.262 0.000 0.988 174 Y CA -1.428 56.816 58.100 0.239 0.000 1.078 174 Y CB 1.398 40.044 38.460 0.310 0.000 1.203 174 Y HN -0.018 nan 8.280 nan 0.000 0.453 175 E N 2.298 122.688 120.200 0.317 0.000 2.222 175 E HA 0.552 4.902 4.350 0.000 0.000 0.272 175 E C -1.146 175.510 176.600 0.093 0.000 0.982 175 E CA -0.816 55.691 56.400 0.178 0.000 0.842 175 E CB 1.447 31.208 29.700 0.101 0.000 1.144 175 E HN 0.349 nan 8.360 nan 0.000 0.397 176 I N 3.473 123.959 120.570 -0.140 0.000 2.331 176 I HA 0.074 4.244 4.170 0.000 0.000 0.292 176 I C 0.885 176.967 176.117 -0.058 0.000 0.998 176 I CA -0.369 60.836 61.300 -0.157 0.000 1.267 176 I CB 0.892 38.634 38.000 -0.429 0.000 1.386 176 I HN 0.812 nan 8.210 nan 0.000 0.476 177 L N 4.248 125.474 121.223 0.006 0.000 2.200 177 L HA 0.060 4.400 4.340 0.000 0.000 0.200 177 L C 0.770 177.633 176.870 -0.011 0.000 1.072 177 L CA 0.711 55.551 54.840 0.000 0.000 0.787 177 L CB -0.075 41.990 42.059 0.010 0.000 0.957 177 L HN 0.771 nan 8.230 nan 0.000 0.459 178 S N -1.277 114.422 115.700 -0.003 0.000 2.570 178 S HA 0.802 5.273 4.470 0.000 0.000 0.270 178 S C -0.950 173.643 174.600 -0.013 0.000 1.149 178 S CA -0.450 57.743 58.200 -0.012 0.000 0.837 178 S CB 2.580 65.778 63.200 -0.004 0.000 1.124 178 S HN 0.104 nan 8.310 nan 0.000 0.465 179 A N 1.551 124.356 122.820 -0.025 0.000 2.547 179 A HA 0.727 5.047 4.320 0.000 0.000 0.279 179 A C -0.213 177.354 177.584 -0.029 0.000 1.088 179 A CA -0.333 51.682 52.037 -0.036 0.000 0.796 179 A CB 0.587 19.550 19.000 -0.061 0.000 1.308 179 A HN 1.519 nan 8.150 nan 0.000 0.415 180 T N -0.126 114.411 114.554 -0.028 0.000 2.940 180 T HA 0.753 5.104 4.350 0.000 0.000 0.288 180 T C -0.490 174.193 174.700 -0.029 0.000 1.033 180 T CA -0.649 61.441 62.100 -0.017 0.000 1.033 180 T CB 1.541 70.404 68.868 -0.008 0.000 1.079 180 T HN 0.906 nan 8.240 nan 0.000 0.496 181 Q N 0.590 120.392 119.800 0.002 0.000 2.290 181 Q HA 0.581 4.921 4.340 0.000 0.000 0.269 181 Q C -1.564 174.458 176.000 0.037 0.000 1.016 181 Q CA -0.881 54.936 55.803 0.023 0.000 0.754 181 Q CB 1.634 30.433 28.738 0.101 0.000 1.247 181 Q HN 0.639 nan 8.270 nan 0.000 0.451 182 T N 2.101 116.672 114.554 0.029 0.000 2.881 182 T HA 0.347 4.697 4.350 0.000 0.000 0.291 182 T C -0.593 174.126 174.700 0.032 0.000 0.990 182 T CA -0.739 61.377 62.100 0.026 0.000 0.976 182 T CB 1.532 70.407 68.868 0.011 0.000 0.970 182 T HN 0.579 nan 8.240 nan 0.000 0.438 183 R N 2.998 123.520 120.500 0.036 0.000 2.484 183 R HA 0.156 4.496 4.340 0.000 0.000 0.293 183 R C -0.385 175.925 176.300 0.016 0.000 1.023 183 R CA 0.309 56.430 56.100 0.034 0.000 1.037 183 R CB 0.377 30.697 30.300 0.034 0.000 0.951 183 R HN 0.649 nan 8.270 nan 0.000 0.418 184 Q N 2.311 122.115 119.800 0.008 0.000 2.416 184 Q HA 0.506 4.847 4.340 0.000 0.000 0.279 184 Q C -1.231 174.761 176.000 -0.014 0.000 1.101 184 Q CA -1.211 54.588 55.803 -0.007 0.000 0.830 184 Q CB 2.847 31.573 28.738 -0.020 0.000 1.402 184 Q HN 0.341 nan 8.270 nan 0.000 0.445 185 V N 1.237 121.136 119.914 -0.025 0.000 2.487 185 V HA 0.431 4.551 4.120 0.000 0.000 0.298 185 V C -0.815 175.238 176.094 -0.068 0.000 1.028 185 V CA -0.592 61.679 62.300 -0.048 0.000 0.860 185 V CB 1.668 33.465 31.823 -0.045 0.000 0.991 185 V HN 0.694 nan 8.190 nan 0.000 0.427 186 Q N 2.254 121.979 119.800 -0.126 0.000 2.345 186 Q HA 0.519 4.859 4.340 0.000 0.000 0.275 186 Q C -1.568 174.189 176.000 -0.405 0.000 1.063 186 Q CA -0.686 54.979 55.803 -0.230 0.000 0.819 186 Q CB 2.357 30.952 28.738 -0.239 0.000 1.356 186 Q HN 0.810 nan 8.270 nan 0.000 0.418 187 H N 2.164 120.971 119.070 -0.438 0.000 2.505 187 H HA 0.327 4.883 4.556 0.000 0.000 0.338 187 H C -1.206 173.799 175.328 -0.537 0.000 1.057 187 H CA -0.228 55.633 56.048 -0.311 0.000 1.202 187 H CB 0.957 30.631 29.762 -0.146 0.000 1.466 187 H HN 0.581 nan 8.280 nan 0.000 0.499 188 Y N -0.035 120.319 120.300 0.090 0.000 2.602 188 Y HA 0.079 4.629 4.550 0.000 0.000 0.330 188 Y C 1.664 177.574 175.900 0.017 0.000 1.114 188 Y CA -0.596 57.509 58.100 0.008 0.000 1.182 188 Y CB 1.473 39.864 38.460 -0.116 0.000 1.305 188 Y HN 0.487 nan 8.280 nan 0.000 0.502 189 S N -0.036 115.762 115.700 0.163 0.000 2.371 189 S HA -0.178 4.292 4.470 0.000 0.000 0.224 189 S C 2.114 176.751 174.600 0.062 0.000 1.029 189 S CA 1.479 59.731 58.200 0.087 0.000 0.978 189 S CB -0.650 62.589 63.200 0.064 0.000 0.833 189 S HN 0.933 nan 8.310 nan 0.000 0.466 190 C N 1.219 120.541 119.300 0.036 0.000 2.385 190 C HA -0.021 4.439 4.460 0.000 0.000 0.275 190 C C 1.264 176.275 174.990 0.034 0.000 1.199 190 C CA -0.589 58.431 59.018 0.003 0.000 1.782 190 C CB -2.037 25.660 27.740 -0.071 0.000 2.068 190 C HN 0.596 nan 8.230 nan 0.000 0.471 191 C N 0.061 119.406 119.300 0.075 0.000 2.898 191 C HA 0.600 5.060 4.460 0.000 0.000 0.304 191 C C -1.670 173.426 174.990 0.177 0.000 1.237 191 C CA -0.601 58.491 59.018 0.124 0.000 1.529 191 C CB 1.617 29.457 27.740 0.167 0.000 2.021 191 C HN 0.397 nan 8.230 nan 0.000 0.474 192 P HA 0.175 nan 4.420 nan 0.000 0.268 192 P C -0.251 177.213 177.300 0.273 0.000 1.329 192 P CA 0.534 63.759 63.100 0.209 0.000 0.899 192 P CB 0.459 32.249 31.700 0.150 0.000 1.378 193 E N 1.250 121.588 120.200 0.231 0.000 2.222 193 E HA 0.444 4.794 4.350 0.000 0.000 0.272 193 E C -2.602 173.896 176.600 -0.171 0.000 0.982 193 E CA -2.637 53.817 56.400 0.089 0.000 0.842 193 E CB -0.129 29.613 29.700 0.071 0.000 1.144 193 E HN 0.042 nan 8.360 nan 0.000 0.397 194 P HA 0.055 nan 4.420 nan 0.000 0.271 194 P C -1.227 175.822 177.300 -0.418 0.000 1.216 194 P CA 0.078 62.767 63.100 -0.685 0.000 0.776 194 P CB 0.259 31.582 31.700 -0.628 0.000 0.881 195 Y N 1.709 121.877 120.300 -0.221 0.000 2.393 195 Y HA 0.372 4.922 4.550 0.000 0.000 0.341 195 Y C 0.395 176.281 175.900 -0.024 0.000 0.988 195 Y CA -0.993 57.092 58.100 -0.026 0.000 1.078 195 Y CB 1.232 39.799 38.460 0.179 0.000 1.203 195 Y HN 0.137 nan 8.280 nan 0.000 0.453 196 I N 3.232 123.852 120.570 0.084 0.000 2.428 196 I HA 0.276 4.446 4.170 0.000 0.000 0.296 196 I C -0.413 175.763 176.117 0.099 0.000 0.985 196 I CA -0.959 60.372 61.300 0.051 0.000 1.260 196 I CB 1.037 39.046 38.000 0.015 0.000 1.389 196 I HN 0.702 nan 8.210 nan 0.000 0.484 197 D N 3.673 124.100 120.400 0.045 0.000 2.596 197 D HA 0.545 5.186 4.640 0.000 0.000 0.234 197 D C -1.303 175.031 176.300 0.056 0.000 1.181 197 D CA -0.629 53.386 54.000 0.025 0.000 0.856 197 D CB 1.924 42.624 40.800 -0.167 0.000 1.498 197 D HN 0.104 nan 8.370 nan 0.000 0.446 198 V N 1.470 121.459 119.914 0.125 0.000 2.347 198 V HA 0.339 4.459 4.120 0.000 0.000 0.280 198 V C -0.155 176.013 176.094 0.122 0.000 1.021 198 V CA -0.833 61.553 62.300 0.144 0.000 0.847 198 V CB 0.974 32.940 31.823 0.237 0.000 0.990 198 V HN 0.653 nan 8.190 nan 0.000 0.444 199 N N 4.292 123.014 118.700 0.036 0.000 2.434 199 N HA 0.399 5.139 4.740 0.000 0.000 0.272 199 N C -1.066 174.418 175.510 -0.044 0.000 1.040 199 N CA -0.663 52.375 53.050 -0.021 0.000 0.956 199 N CB 1.496 39.962 38.487 -0.036 0.000 1.108 199 N HN 0.536 nan 8.380 nan 0.000 0.481 200 L N 5.230 126.388 121.223 -0.108 0.000 2.294 200 L HA 0.448 4.788 4.340 0.000 0.000 0.283 200 L C -1.456 175.327 176.870 -0.146 0.000 1.015 200 L CA -0.538 54.187 54.840 -0.191 0.000 0.831 200 L CB 1.188 42.999 42.059 -0.414 0.000 1.217 200 L HN 0.158 nan 8.230 nan 0.000 0.420 201 V N 5.936 125.801 119.914 -0.083 0.000 2.370 201 V HA 0.588 4.708 4.120 0.000 0.000 0.283 201 V C -0.282 175.809 176.094 -0.005 0.000 1.023 201 V CA -0.569 61.716 62.300 -0.025 0.000 0.857 201 V CB 1.668 33.489 31.823 -0.005 0.000 0.985 201 V HN 0.562 nan 8.190 nan 0.000 0.443 202 V N 5.511 125.458 119.914 0.054 0.000 2.487 202 V HA 0.504 4.625 4.120 0.000 0.000 0.298 202 V C -0.170 176.068 176.094 0.240 0.000 1.028 202 V CA -0.956 61.404 62.300 0.101 0.000 0.860 202 V CB 1.952 33.809 31.823 0.057 0.000 0.991 202 V HN 0.788 nan 8.190 nan 0.000 0.427 203 K N 5.463 125.975 120.400 0.188 0.000 2.244 203 K HA 0.778 5.098 4.320 0.000 0.000 0.260 203 K C -1.105 175.643 176.600 0.247 0.000 0.951 203 K CA -0.335 56.050 56.287 0.162 0.000 0.826 203 K CB 2.205 34.728 32.500 0.039 0.000 1.108 203 K HN 0.668 nan 8.250 nan 0.000 0.433 204 F N -0.439 119.507 119.950 -0.007 0.000 2.668 204 F HA 0.650 5.177 4.527 0.000 0.000 0.309 204 F C -1.121 174.720 175.800 0.069 0.000 1.117 204 F CA -1.394 56.618 58.000 0.021 0.000 0.951 204 F CB 1.380 40.393 39.000 0.022 0.000 1.323 204 F HN 0.503 nan 8.300 nan 0.000 0.451 205 R N -0.177 120.438 120.500 0.191 0.000 2.764 205 R HA 0.484 4.824 4.340 0.000 0.000 0.270 205 R C -1.711 174.762 176.300 0.289 0.000 1.014 205 R CA -1.086 55.088 56.100 0.124 0.000 0.904 205 R CB 1.587 31.903 30.300 0.026 0.000 1.236 205 R HN 0.702 nan 8.270 nan 0.000 0.466 206 E N 1.866 122.189 120.200 0.206 0.000 2.493 206 E HA -0.039 4.311 4.350 0.000 0.000 0.255 206 E C -0.375 176.232 176.600 0.011 0.000 0.999 206 E CA 0.068 56.499 56.400 0.051 0.000 0.934 206 E CB 0.713 30.414 29.700 0.002 0.000 0.940 206 E HN 0.282 nan 8.360 nan 0.000 0.473 207 R N 3.574 124.053 120.500 -0.034 0.000 2.570 207 R HA 0.092 4.432 4.340 0.000 0.000 0.277 207 R C -0.152 176.130 176.300 -0.029 0.000 1.039 207 R CA 0.660 56.752 56.100 -0.012 0.000 1.065 207 R CB 0.494 30.779 30.300 -0.027 0.000 0.964 207 R HN 0.510 nan 8.270 nan 0.000 0.428 208 R N 1.704 122.196 120.500 -0.014 0.000 2.795 208 R HA 0.424 4.764 4.340 0.000 0.000 0.268 208 R C -0.718 175.574 176.300 -0.013 0.000 1.041 208 R CA -0.501 55.589 56.100 -0.017 0.000 0.927 208 R CB 1.430 31.723 30.300 -0.011 0.000 1.235 208 R HN 0.797 nan 8.270 nan 0.000 0.463 209 A N 0.000 122.812 122.820 -0.013 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 209 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486