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 1cic_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL DSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.339 176.300 0.066 0.000 2.045 1 D CA 0.000 54.043 54.000 0.071 0.000 0.868 1 D CB 0.000 40.836 40.800 0.060 0.000 0.688 2 I N 1.613 122.227 120.570 0.073 0.000 2.321 2 I HA 0.228 4.399 4.170 0.001 0.000 0.291 2 I C -0.095 176.051 176.117 0.047 0.000 0.998 2 I CA -0.404 60.882 61.300 -0.023 0.000 1.227 2 I CB 1.215 39.051 38.000 -0.273 0.000 1.368 2 I HN 0.093 nan 8.210 nan 0.000 0.466 3 Q N 5.810 125.631 119.800 0.035 0.000 2.235 3 Q HA 0.524 4.865 4.340 0.001 0.000 0.250 3 Q C -0.882 175.150 176.000 0.054 0.000 0.909 3 Q CA -0.212 55.626 55.803 0.059 0.000 0.910 3 Q CB 1.379 30.146 28.738 0.049 0.000 1.223 3 Q HN 0.382 nan 8.270 nan 0.000 0.432 4 M N 1.773 121.418 119.600 0.074 0.000 2.205 4 M HA 0.392 4.873 4.480 0.001 0.000 0.344 4 M C -0.769 175.579 176.300 0.080 0.000 1.085 4 M CA -0.311 55.029 55.300 0.067 0.000 1.001 4 M CB 1.367 34.003 32.600 0.060 0.000 1.626 4 M HN 0.427 nan 8.290 nan 0.000 0.442 5 T N 3.063 117.667 114.554 0.083 0.000 2.809 5 T HA 0.401 4.751 4.350 0.001 0.000 0.296 5 T C -0.237 174.532 174.700 0.116 0.000 1.015 5 T CA -0.479 61.677 62.100 0.093 0.000 0.954 5 T CB 1.379 70.294 68.868 0.079 0.000 0.950 5 T HN 0.580 nan 8.240 nan 0.000 0.450 6 Q N 2.091 121.969 119.800 0.131 0.000 2.235 6 Q HA 0.685 5.025 4.340 0.001 0.000 0.256 6 Q C -0.809 175.275 176.000 0.141 0.000 0.951 6 Q CA -0.489 55.413 55.803 0.166 0.000 0.890 6 Q CB 1.182 30.035 28.738 0.191 0.000 1.279 6 Q HN 0.631 nan 8.270 nan 0.000 0.444 7 S N 3.199 118.988 115.700 0.147 0.000 2.537 7 S HA 0.653 5.124 4.470 0.001 0.000 0.270 7 S C -2.826 171.834 174.600 0.100 0.000 1.142 7 S CA -1.269 56.995 58.200 0.107 0.000 0.870 7 S CB 1.655 64.909 63.200 0.091 0.000 1.112 7 S HN 0.553 nan 8.310 nan 0.000 0.466 8 P HA 0.400 nan 4.420 nan 0.000 0.278 8 P C 0.359 177.701 177.300 0.071 0.000 1.266 8 P CA -0.405 62.733 63.100 0.063 0.000 0.807 8 P CB 0.880 32.607 31.700 0.046 0.000 1.094 9 A N 0.936 123.794 122.820 0.063 0.000 1.930 9 A HA 0.038 4.359 4.320 0.001 0.000 0.217 9 A C 0.852 178.472 177.584 0.061 0.000 1.175 9 A CA 1.385 53.459 52.037 0.062 0.000 0.627 9 A CB -0.760 18.273 19.000 0.055 0.000 0.815 9 A HN 0.632 nan 8.150 nan 0.000 0.443 10 S N -1.639 114.095 115.700 0.056 0.000 2.588 10 S HA 0.751 5.221 4.470 0.001 0.000 0.275 10 S C -1.403 173.232 174.600 0.058 0.000 1.130 10 S CA -0.652 57.586 58.200 0.062 0.000 0.855 10 S CB 1.776 65.007 63.200 0.053 0.000 1.116 10 S HN 0.111 nan 8.310 nan 0.000 0.472 11 L N 1.286 122.551 121.223 0.070 0.000 2.472 11 L HA 0.687 5.028 4.340 0.001 0.000 0.260 11 L C -0.539 176.380 176.870 0.082 0.000 0.963 11 L CA -0.336 54.540 54.840 0.060 0.000 0.829 11 L CB 1.973 44.059 42.059 0.044 0.000 1.348 11 L HN 0.788 nan 8.230 nan 0.000 0.408 12 S N 1.240 116.982 115.700 0.070 0.000 2.519 12 S HA 0.972 5.442 4.470 0.001 0.000 0.309 12 S C -0.838 173.800 174.600 0.063 0.000 1.100 12 S CA -0.180 58.074 58.200 0.090 0.000 1.059 12 S CB 1.465 64.723 63.200 0.097 0.000 1.008 12 S HN 0.862 nan 8.310 nan 0.000 0.478 13 A N 3.041 125.897 122.820 0.060 0.000 2.594 13 A HA 0.782 5.103 4.320 0.001 0.000 0.295 13 A C -0.629 176.965 177.584 0.016 0.000 1.071 13 A CA -0.696 51.356 52.037 0.026 0.000 0.685 13 A CB 1.496 20.500 19.000 0.006 0.000 1.285 13 A HN 0.648 nan 8.150 nan 0.000 0.405 14 S N -0.072 115.625 115.700 -0.005 0.000 2.616 14 S HA 0.487 4.958 4.470 0.001 0.000 0.277 14 S C 0.335 174.918 174.600 -0.028 0.000 1.234 14 S CA -0.590 57.597 58.200 -0.022 0.000 1.028 14 S CB 1.414 64.599 63.200 -0.025 0.000 0.988 14 S HN 0.788 nan 8.310 nan 0.000 0.522 15 V N 2.246 122.139 119.914 -0.035 0.000 2.644 15 V HA 0.294 4.415 4.120 0.001 0.000 0.305 15 V C 1.501 177.572 176.094 -0.038 0.000 1.053 15 V CA 1.924 64.205 62.300 -0.033 0.000 1.186 15 V CB -0.055 31.748 31.823 -0.034 0.000 0.895 15 V HN 1.297 nan 8.190 nan 0.000 0.490 16 G N 3.275 112.048 108.800 -0.045 0.000 2.213 16 G HA2 -0.172 3.788 3.960 0.001 0.000 0.226 16 G HA3 -0.172 3.788 3.960 0.001 0.000 0.226 16 G C 0.155 175.021 174.900 -0.056 0.000 0.992 16 G CA 0.139 45.210 45.100 -0.049 0.000 0.632 16 G HN 0.638 nan 8.290 nan 0.000 0.511 17 E N 0.412 120.578 120.200 -0.057 0.000 2.376 17 E HA 0.498 4.848 4.350 0.001 0.000 0.254 17 E C -0.341 176.207 176.600 -0.087 0.000 1.213 17 E CA 0.263 56.627 56.400 -0.060 0.000 0.945 17 E CB 0.590 30.262 29.700 -0.046 0.000 1.057 17 E HN 0.114 nan 8.360 nan 0.000 0.479 18 T N 0.941 115.443 114.554 -0.087 0.000 2.792 18 T HA 0.381 4.731 4.350 0.001 0.000 0.280 18 T C -0.748 173.888 174.700 -0.106 0.000 0.990 18 T CA -0.537 61.498 62.100 -0.109 0.000 0.960 18 T CB 1.110 69.921 68.868 -0.094 0.000 0.939 18 T HN 0.077 nan 8.240 nan 0.000 0.439 19 V N 3.528 123.356 119.914 -0.142 0.000 2.604 19 V HA 0.570 4.690 4.120 0.001 0.000 0.305 19 V C -0.063 175.933 176.094 -0.163 0.000 1.043 19 V CA -0.688 61.528 62.300 -0.139 0.000 0.888 19 V CB 2.279 34.006 31.823 -0.160 0.000 0.995 19 V HN 0.970 nan 8.190 nan 0.000 0.429 20 T N 6.192 120.672 114.554 -0.123 0.000 2.791 20 T HA 0.672 5.022 4.350 0.001 0.000 0.288 20 T C -0.437 174.207 174.700 -0.094 0.000 0.999 20 T CA -0.109 61.921 62.100 -0.117 0.000 0.952 20 T CB 0.806 69.631 68.868 -0.072 0.000 0.938 20 T HN 0.355 nan 8.240 nan 0.000 0.444 21 I N 2.156 122.643 120.570 -0.138 0.000 2.441 21 I HA 0.461 4.632 4.170 0.001 0.000 0.295 21 I C 0.452 176.607 176.117 0.062 0.000 0.994 21 I CA -0.539 60.731 61.300 -0.051 0.000 1.144 21 I CB 2.126 40.057 38.000 -0.115 0.000 1.314 21 I HN 0.444 nan 8.210 nan 0.000 0.445 22 T N 4.049 118.715 114.554 0.188 0.000 2.912 22 T HA 0.506 4.856 4.350 0.001 0.000 0.288 22 T C -1.316 173.605 174.700 0.369 0.000 1.030 22 T CA -0.293 61.961 62.100 0.256 0.000 1.020 22 T CB 1.302 70.254 68.868 0.141 0.000 1.056 22 T HN 0.565 nan 8.240 nan 0.000 0.480 23 c N 3.115 121.941 118.600 0.378 0.000 2.516 23 c HA 0.578 5.148 4.570 0.001 0.000 0.338 23 c C -0.345 173.893 174.090 0.247 0.000 1.132 23 c CA -0.831 55.661 56.329 0.272 0.000 1.310 23 c CB 0.772 43.370 42.510 0.146 0.000 1.898 23 c HN 0.812 nan 8.230 nan 0.000 0.452 24 R N 2.245 122.848 120.500 0.171 0.000 2.514 24 R HA 0.767 5.108 4.340 0.001 0.000 0.301 24 R C -0.391 175.974 176.300 0.108 0.000 0.962 24 R CA -0.236 55.955 56.100 0.151 0.000 0.882 24 R CB 1.997 32.355 30.300 0.098 0.000 1.143 24 R HN 0.790 nan 8.270 nan 0.000 0.452 25 A N 0.849 123.730 122.820 0.103 0.000 2.312 25 A HA 0.263 4.583 4.320 0.001 0.000 0.328 25 A C 0.876 178.464 177.584 0.006 0.000 1.158 25 A CA -0.560 51.494 52.037 0.028 0.000 0.821 25 A CB 1.149 20.143 19.000 -0.009 0.000 1.170 25 A HN 0.820 nan 8.150 nan 0.000 0.490 26 S N 0.812 116.503 115.700 -0.014 0.000 2.607 26 S HA 0.392 4.863 4.470 0.001 0.000 0.224 26 S C 0.712 175.290 174.600 -0.036 0.000 0.969 26 S CA 0.446 58.638 58.200 -0.012 0.000 0.927 26 S CB -0.401 62.799 63.200 0.001 0.000 0.772 26 S HN 1.727 nan 8.310 nan 0.000 0.533 27 G N 0.734 109.490 108.800 -0.074 0.000 2.698 27 G HA2 0.433 4.393 3.960 0.001 0.000 0.293 27 G HA3 0.433 4.393 3.960 0.001 0.000 0.293 27 G C -1.535 173.247 174.900 -0.196 0.000 1.437 27 G CA -1.002 44.030 45.100 -0.113 0.000 0.852 27 G HN 0.127 nan 8.290 nan 0.000 0.499 28 N N -0.099 118.424 118.700 -0.295 0.000 2.412 28 N HA 0.077 4.818 4.740 0.001 0.000 0.254 28 N C 1.192 176.310 175.510 -0.653 0.000 1.232 28 N CA -0.126 52.647 53.050 -0.462 0.000 0.880 28 N CB 0.555 38.651 38.487 -0.651 0.000 1.076 28 N HN 0.561 nan 8.380 nan 0.000 0.458 29 I N -0.471 119.847 120.570 -0.420 0.000 4.009 29 I HA 0.255 4.426 4.170 0.001 0.000 0.331 29 I C -0.273 175.837 176.117 -0.012 0.000 1.462 29 I CA -0.454 60.690 61.300 -0.261 0.000 1.117 29 I CB -0.329 37.626 38.000 -0.074 0.000 1.091 29 I HN 0.478 nan 8.210 nan 0.000 0.410 30 H N 2.456 121.431 119.070 -0.159 0.000 2.557 30 H HA -0.224 4.333 4.556 0.001 0.000 0.319 30 H C 0.250 175.670 175.328 0.152 0.000 1.102 30 H CA 1.014 57.072 56.048 0.017 0.000 1.126 30 H CB -1.772 28.013 29.762 0.038 0.000 1.498 30 H HN 0.830 nan 8.280 nan 0.000 0.411 31 N N -2.638 116.233 118.700 0.285 0.000 2.936 31 N HA -0.242 4.499 4.740 0.001 0.000 0.236 31 N C -0.688 174.869 175.510 0.078 0.000 0.930 31 N CA 0.953 54.141 53.050 0.230 0.000 0.966 31 N CB -0.977 37.574 38.487 0.107 0.000 1.090 31 N HN 0.429 nan 8.380 nan 0.000 0.592 32 Y N 0.981 121.415 120.300 0.224 0.000 2.570 32 Y HA 0.448 4.999 4.550 0.001 0.000 0.336 32 Y C 0.042 176.073 175.900 0.219 0.000 1.284 32 Y CA -0.074 58.207 58.100 0.301 0.000 1.761 32 Y CB 0.184 38.913 38.460 0.448 0.000 1.724 32 Y HN 0.145 nan 8.280 nan 0.000 0.455 33 L N 1.637 122.978 121.223 0.196 0.000 2.422 33 L HA 0.948 5.288 4.340 0.001 0.000 0.264 33 L C -1.081 175.834 176.870 0.075 0.000 0.984 33 L CA -0.556 54.293 54.840 0.016 0.000 0.819 33 L CB 1.716 43.539 42.059 -0.393 0.000 1.330 33 L HN 0.269 nan 8.230 nan 0.000 0.410 34 A N 2.940 125.767 122.820 0.011 0.000 2.423 34 A HA 0.846 5.166 4.320 0.001 0.000 0.304 34 A C -2.187 175.187 177.584 -0.349 0.000 1.104 34 A CA -0.452 51.553 52.037 -0.052 0.000 0.757 34 A CB 0.999 20.061 19.000 0.102 0.000 1.313 34 A HN 0.706 nan 8.150 nan 0.000 0.423 35 W N -0.015 121.151 121.300 -0.224 0.000 2.785 35 W HA 0.662 5.322 4.660 0.001 0.000 0.333 35 W C -1.370 174.929 176.519 -0.365 0.000 1.062 35 W CA 0.043 57.306 57.345 -0.137 0.000 1.233 35 W CB 1.680 31.146 29.460 0.010 0.000 1.413 35 W HN 0.601 nan 8.180 nan 0.000 0.489 36 Y N 1.410 122.003 120.300 0.488 0.000 2.446 36 Y HA 0.384 4.934 4.550 0.001 0.000 0.345 36 Y C 0.056 176.095 175.900 0.232 0.000 0.984 36 Y CA -1.336 56.954 58.100 0.318 0.000 1.058 36 Y CB 2.037 40.684 38.460 0.312 0.000 1.220 36 Y HN 0.301 nan 8.280 nan 0.000 0.455 37 Q N 2.672 122.580 119.800 0.181 0.000 2.274 37 Q HA 0.408 4.748 4.340 0.001 0.000 0.260 37 Q C -1.452 174.494 176.000 -0.091 0.000 0.974 37 Q CA -0.896 54.796 55.803 -0.185 0.000 0.876 37 Q CB 1.837 30.378 28.738 -0.328 0.000 1.297 37 Q HN 0.812 nan 8.270 nan 0.000 0.446 38 Q N 3.272 122.976 119.800 -0.161 0.000 2.309 38 Q HA 0.359 4.699 4.340 0.001 0.000 0.270 38 Q C -1.613 174.300 176.000 -0.144 0.000 1.023 38 Q CA -0.541 55.222 55.803 -0.067 0.000 0.758 38 Q CB 1.514 30.300 28.738 0.080 0.000 1.247 38 Q HN 0.480 nan 8.270 nan 0.000 0.455 39 K N 1.978 122.286 120.400 -0.154 0.000 2.118 39 K HA 0.170 4.490 4.320 0.001 0.000 0.267 39 K C -0.667 175.901 176.600 -0.053 0.000 0.991 39 K CA -0.657 55.524 56.287 -0.177 0.000 0.916 39 K CB 1.143 33.493 32.500 -0.250 0.000 1.041 39 K HN 0.497 nan 8.250 nan 0.000 0.455 40 Q N 1.508 121.315 119.800 0.012 0.000 3.836 40 Q HA -0.152 4.188 4.340 0.001 0.000 0.390 40 Q C 0.388 176.405 176.000 0.028 0.000 1.040 40 Q CA 1.646 57.482 55.803 0.055 0.000 1.322 40 Q CB -1.011 27.794 28.738 0.112 0.000 1.002 40 Q HN 0.807 nan 8.270 nan 0.000 0.457 41 G N 3.250 112.060 108.800 0.016 0.000 2.356 41 G HA2 -0.350 3.611 3.960 0.001 0.000 0.296 41 G HA3 -0.350 3.611 3.960 0.001 0.000 0.296 41 G C -0.282 174.609 174.900 -0.014 0.000 1.022 41 G CA 0.817 45.917 45.100 0.000 0.000 0.961 41 G HN 0.534 nan 8.290 nan 0.000 0.510 42 K N -0.258 120.127 120.400 -0.024 0.000 2.295 42 K HA 0.636 4.956 4.320 0.001 0.000 0.239 42 K C 0.493 177.065 176.600 -0.048 0.000 0.991 42 K CA -0.500 55.768 56.287 -0.032 0.000 0.845 42 K CB 1.301 33.781 32.500 -0.033 0.000 1.197 42 K HN 0.150 nan 8.250 nan 0.000 0.441 43 S N 2.396 118.065 115.700 -0.051 0.000 2.560 43 S HA 0.144 4.614 4.470 0.001 0.000 0.284 43 S C -2.313 172.251 174.600 -0.061 0.000 1.327 43 S CA -1.023 57.136 58.200 -0.068 0.000 1.055 43 S CB -0.110 63.056 63.200 -0.056 0.000 0.868 43 S HN 0.346 nan 8.310 nan 0.000 0.506 44 P HA 0.094 nan 4.420 nan 0.000 0.268 44 P C -0.495 176.831 177.300 0.043 0.000 1.208 44 P CA -0.176 62.898 63.100 -0.044 0.000 0.777 44 P CB 0.392 31.967 31.700 -0.208 0.000 0.875 45 Q N 1.875 121.759 119.800 0.140 0.000 2.331 45 Q HA 0.335 4.675 4.340 0.001 0.000 0.267 45 Q C -1.071 175.104 176.000 0.290 0.000 1.006 45 Q CA -1.112 54.782 55.803 0.151 0.000 0.818 45 Q CB 1.560 30.320 28.738 0.037 0.000 1.276 45 Q HN 0.318 nan 8.270 nan 0.000 0.450 46 L N 4.573 125.966 121.223 0.284 0.000 2.455 46 L HA 0.047 4.387 4.340 0.001 0.000 0.272 46 L C 0.161 177.033 176.870 0.003 0.000 1.174 46 L CA 0.825 55.747 54.840 0.138 0.000 0.869 46 L CB 0.303 42.422 42.059 0.101 0.000 1.130 46 L HN 0.829 nan 8.230 nan 0.000 0.474 47 L N 4.431 125.615 121.223 -0.066 0.000 2.546 47 L HA 0.293 4.634 4.340 0.001 0.000 0.182 47 L C -0.182 176.653 176.870 -0.058 0.000 1.167 47 L CA 0.048 54.808 54.840 -0.133 0.000 0.845 47 L CB 0.089 42.011 42.059 -0.228 0.000 1.134 47 L HN 0.341 nan 8.230 nan 0.000 0.500 48 V N -0.311 119.614 119.914 0.018 0.000 2.680 48 V HA 0.371 4.491 4.120 0.001 0.000 0.309 48 V C -1.104 175.037 176.094 0.077 0.000 1.052 48 V CA -0.722 61.605 62.300 0.045 0.000 0.908 48 V CB 1.526 33.429 31.823 0.134 0.000 1.001 48 V HN 0.228 nan 8.190 nan 0.000 0.431 49 Y N 1.503 121.723 120.300 -0.133 0.000 2.634 49 Y HA 0.750 5.301 4.550 0.001 0.000 0.340 49 Y C -0.547 175.258 175.900 -0.158 0.000 1.058 49 Y CA -2.488 55.451 58.100 -0.268 0.000 1.081 49 Y CB 0.448 38.541 38.460 -0.613 0.000 1.295 49 Y HN 0.474 nan 8.280 nan 0.000 0.487 50 Y N 0.633 120.986 120.300 0.088 0.000 3.054 50 Y HA -0.276 4.275 4.550 0.001 0.000 0.210 50 Y C 1.187 177.076 175.900 -0.019 0.000 1.212 50 Y CA 0.678 58.762 58.100 -0.026 0.000 1.118 50 Y CB -2.880 35.548 38.460 -0.054 0.000 1.292 50 Y HN 0.974 nan 8.280 nan 0.000 0.533 51 T N -3.152 111.513 114.554 0.186 0.000 12.001 51 T HA -0.373 3.978 4.350 0.001 0.000 0.418 51 T C 1.148 175.959 174.700 0.185 0.000 1.451 51 T CA 3.167 65.411 62.100 0.239 0.000 2.406 51 T CB -1.208 67.842 68.868 0.303 0.000 2.860 51 T HN 0.923 nan 8.240 nan 0.000 0.883 52 T N -0.895 113.706 114.554 0.078 0.000 3.040 52 T HA 0.363 4.713 4.350 0.001 0.000 0.266 52 T C 0.390 175.029 174.700 -0.102 0.000 1.005 52 T CA 0.455 62.562 62.100 0.011 0.000 0.906 52 T CB 0.388 69.267 68.868 0.018 0.000 1.082 52 T HN 0.479 nan 8.240 nan 0.000 0.531 53 T N 3.563 117.951 114.554 -0.276 0.000 2.733 53 T HA 0.566 4.917 4.350 0.001 0.000 0.294 53 T C -0.394 173.970 174.700 -0.560 0.000 0.956 53 T CA -0.658 61.128 62.100 -0.524 0.000 0.987 53 T CB 1.138 69.442 68.868 -0.942 0.000 0.920 53 T HN 0.068 nan 8.240 nan 0.000 0.470 54 L N 3.506 124.561 121.223 -0.280 0.000 2.416 54 L HA 0.489 4.829 4.340 0.001 0.000 0.272 54 L C 0.807 177.645 176.870 -0.053 0.000 1.161 54 L CA 0.046 54.809 54.840 -0.128 0.000 0.845 54 L CB 0.026 42.055 42.059 -0.051 0.000 1.119 54 L HN 0.831 nan 8.230 nan 0.000 0.464 55 A N 3.246 126.101 122.820 0.057 0.000 2.366 55 A HA 0.243 4.563 4.320 0.001 0.000 0.249 55 A C -0.167 177.459 177.584 0.071 0.000 1.084 55 A CA -0.668 51.464 52.037 0.159 0.000 0.794 55 A CB -0.069 18.992 19.000 0.102 0.000 1.034 55 A HN 0.731 nan 8.150 nan 0.000 0.491 56 D N 0.374 120.814 120.400 0.067 0.000 2.488 56 D HA 0.343 4.984 4.640 0.001 0.000 0.238 56 D C 1.325 177.640 176.300 0.026 0.000 1.138 56 D CA 1.844 55.868 54.000 0.040 0.000 0.873 56 D CB 0.347 41.166 40.800 0.031 0.000 1.183 56 D HN 1.152 nan 8.370 nan 0.000 0.458 57 G N 0.948 109.763 108.800 0.025 0.000 2.168 57 G HA2 -0.251 3.709 3.960 0.001 0.000 0.257 57 G HA3 -0.251 3.709 3.960 0.001 0.000 0.257 57 G C 0.243 175.158 174.900 0.026 0.000 0.997 57 G CA 0.300 45.414 45.100 0.024 0.000 0.708 57 G HN 0.473 nan 8.290 nan 0.000 0.520 58 V N 1.680 121.607 119.914 0.023 0.000 2.481 58 V HA 0.523 4.644 4.120 0.001 0.000 0.286 58 V C -1.308 174.841 176.094 0.092 0.000 1.042 58 V CA -1.456 60.855 62.300 0.019 0.000 0.928 58 V CB 1.602 33.395 31.823 -0.049 0.000 0.986 58 V HN 0.197 nan 8.190 nan 0.000 0.462 59 P HA 0.230 nan 4.420 nan 0.000 0.278 59 P C 0.790 178.206 177.300 0.194 0.000 1.238 59 P CA -0.447 62.755 63.100 0.171 0.000 0.794 59 P CB 0.755 32.559 31.700 0.173 0.000 0.955 60 S N 2.359 118.115 115.700 0.093 0.000 2.440 60 S HA -0.258 4.212 4.470 0.001 0.000 0.240 60 S C 1.431 176.047 174.600 0.026 0.000 1.014 60 S CA 1.049 59.280 58.200 0.053 0.000 0.980 60 S CB -0.901 62.310 63.200 0.019 0.000 0.775 60 S HN 0.594 nan 8.310 nan 0.000 0.499 61 R N -0.028 120.465 120.500 -0.013 0.000 2.280 61 R HA 0.208 4.549 4.340 0.001 0.000 0.207 61 R C -0.220 175.936 176.300 -0.240 0.000 1.043 61 R CA 0.248 56.261 56.100 -0.146 0.000 1.006 61 R CB -0.615 29.553 30.300 -0.219 0.000 0.885 61 R HN 0.362 nan 8.270 nan 0.000 0.467 62 F N 1.588 121.499 119.950 -0.066 0.000 2.399 62 F HA 0.275 4.803 4.527 0.001 0.000 0.342 62 F C 0.184 175.917 175.800 -0.111 0.000 1.106 62 F CA -0.119 57.819 58.000 -0.103 0.000 1.196 62 F CB 1.559 40.512 39.000 -0.077 0.000 1.163 62 F HN -0.066 nan 8.300 nan 0.000 0.547 63 S N 1.259 116.965 115.700 0.010 0.000 2.720 63 S HA 0.610 5.080 4.470 0.001 0.000 0.278 63 S C -0.294 174.263 174.600 -0.072 0.000 1.172 63 S CA -1.015 57.167 58.200 -0.031 0.000 1.019 63 S CB 1.249 64.415 63.200 -0.057 0.000 1.049 63 S HN 0.922 nan 8.310 nan 0.000 0.483 64 G N 1.369 110.150 108.800 -0.032 0.000 2.410 64 G HA2 0.777 4.737 3.960 0.001 0.000 0.330 64 G HA3 0.777 4.737 3.960 0.001 0.000 0.330 64 G C -0.448 174.492 174.900 0.068 0.000 1.142 64 G CA -0.688 44.416 45.100 0.007 0.000 0.902 64 G HN 1.113 nan 8.290 nan 0.000 0.491 65 S N -0.909 114.864 115.700 0.121 0.000 2.588 65 S HA 0.942 5.413 4.470 0.001 0.000 0.269 65 S C -0.280 174.395 174.600 0.126 0.000 1.157 65 S CA 0.004 58.260 58.200 0.093 0.000 0.824 65 S CB 1.743 64.956 63.200 0.021 0.000 1.126 65 S HN 2.469 nan 8.310 nan 0.000 0.464 66 G N 0.091 108.880 108.800 -0.018 0.000 2.361 66 G HA2 0.535 4.495 3.960 0.001 0.000 0.305 66 G HA3 0.535 4.495 3.960 0.001 0.000 0.305 66 G C -1.070 173.534 174.900 -0.493 0.000 1.367 66 G CA -0.066 44.805 45.100 -0.382 0.000 0.951 66 G HN 2.127 nan 8.290 nan 0.000 0.615 67 S N -1.403 113.794 115.700 -0.837 0.000 2.597 67 S HA 0.907 5.378 4.470 0.001 0.000 0.274 67 S C 0.714 175.067 174.600 -0.413 0.000 1.132 67 S CA 0.546 58.490 58.200 -0.426 0.000 0.835 67 S CB 1.151 64.238 63.200 -0.189 0.000 1.092 67 S HN 2.952 nan 8.310 nan 0.000 0.457 68 G N 1.765 110.461 108.800 -0.174 0.000 2.543 68 G HA2 -0.312 3.648 3.960 0.001 0.000 0.286 68 G HA3 -0.312 3.648 3.960 0.001 0.000 0.286 68 G C 0.801 175.699 174.900 -0.003 0.000 1.153 68 G CA 1.478 46.478 45.100 -0.167 0.000 0.968 68 G HN 2.203 nan 8.290 nan 0.000 0.544 69 T N -2.064 112.473 114.554 -0.029 0.000 3.010 69 T HA 0.509 4.859 4.350 0.001 0.000 0.257 69 T C 0.800 175.587 174.700 0.144 0.000 1.020 69 T CA 1.210 63.384 62.100 0.122 0.000 0.938 69 T CB 0.661 69.537 68.868 0.013 0.000 1.049 69 T HN 0.609 nan 8.240 nan 0.000 0.522 70 Q N 0.811 120.531 119.800 -0.133 0.000 2.325 70 Q HA 0.593 4.934 4.340 0.001 0.000 0.262 70 Q C -1.760 174.039 176.000 -0.336 0.000 0.968 70 Q CA -0.747 54.989 55.803 -0.111 0.000 0.877 70 Q CB 0.977 29.646 28.738 -0.116 0.000 1.253 70 Q HN 0.479 nan 8.270 nan 0.000 0.448 71 Y N -0.249 120.121 120.300 0.117 0.000 2.609 71 Y HA 0.622 5.172 4.550 0.001 0.000 0.342 71 Y C -0.212 175.843 175.900 0.258 0.000 1.058 71 Y CA -0.749 57.464 58.100 0.189 0.000 1.055 71 Y CB 2.606 41.212 38.460 0.243 0.000 1.292 71 Y HN 0.479 nan 8.280 nan 0.000 0.476 72 S N 1.212 117.135 115.700 0.373 0.000 2.607 72 S HA 0.696 5.166 4.470 0.001 0.000 0.273 72 S C -2.205 172.370 174.600 -0.041 0.000 1.148 72 S CA -0.694 57.622 58.200 0.194 0.000 0.833 72 S CB 2.394 65.620 63.200 0.045 0.000 1.130 72 S HN 0.476 nan 8.310 nan 0.000 0.470 73 L N 1.821 122.797 121.223 -0.412 0.000 2.409 73 L HA 0.646 4.986 4.340 0.001 0.000 0.272 73 L C -1.407 175.210 176.870 -0.423 0.000 0.980 73 L CA -0.136 54.278 54.840 -0.711 0.000 0.826 73 L CB 1.234 42.374 42.059 -1.532 0.000 1.268 73 L HN 0.628 nan 8.230 nan 0.000 0.407 74 K N 5.269 125.491 120.400 -0.295 0.000 2.270 74 K HA 0.647 4.968 4.320 0.001 0.000 0.255 74 K C -1.340 175.086 176.600 -0.289 0.000 0.936 74 K CA -0.644 55.495 56.287 -0.247 0.000 0.809 74 K CB 2.187 34.585 32.500 -0.170 0.000 1.131 74 K HN 0.429 nan 8.250 nan 0.000 0.427 75 I N 2.896 123.259 120.570 -0.345 0.000 2.330 75 I HA 0.163 4.334 4.170 0.001 0.000 0.286 75 I C -0.417 175.503 176.117 -0.328 0.000 1.025 75 I CA -0.448 60.558 61.300 -0.490 0.000 1.197 75 I CB 0.871 38.507 38.000 -0.606 0.000 1.358 75 I HN 0.359 nan 8.210 nan 0.000 0.467 76 N N 5.031 123.557 118.700 -0.290 0.000 2.434 76 N HA 0.213 4.954 4.740 0.001 0.000 0.272 76 N C -0.240 175.161 175.510 -0.181 0.000 1.040 76 N CA -0.243 52.693 53.050 -0.190 0.000 0.956 76 N CB 1.506 39.909 38.487 -0.140 0.000 1.108 76 N HN 0.523 nan 8.380 nan 0.000 0.481 77 S N 0.997 116.613 115.700 -0.139 0.000 3.727 77 S HA -0.149 4.321 4.470 0.001 0.000 0.444 77 S C 0.364 174.887 174.600 -0.129 0.000 0.867 77 S CA -0.082 58.050 58.200 -0.112 0.000 1.324 77 S CB -1.109 62.037 63.200 -0.091 0.000 0.890 77 S HN 0.478 nan 8.310 nan 0.000 0.599 78 L N 1.868 123.013 121.223 -0.129 0.000 2.573 78 L HA -0.036 4.304 4.340 0.001 0.000 0.290 78 L C 0.812 177.647 176.870 -0.059 0.000 1.247 78 L CA 0.820 55.593 54.840 -0.112 0.000 0.876 78 L CB 0.244 42.259 42.059 -0.073 0.000 1.123 78 L HN 0.495 nan 8.230 nan 0.000 0.505 79 Q N 4.434 124.217 119.800 -0.029 0.000 2.387 79 Q HA 0.319 4.660 4.340 0.001 0.000 0.273 79 Q C -1.683 174.356 176.000 0.066 0.000 1.089 79 Q CA -1.973 53.838 55.803 0.013 0.000 0.824 79 Q CB 1.429 30.177 28.738 0.017 0.000 1.367 79 Q HN 0.313 nan 8.270 nan 0.000 0.443 80 P HA -0.192 nan 4.420 nan 0.000 0.217 80 P C 0.289 177.741 177.300 0.253 0.000 1.148 80 P CA 1.400 64.566 63.100 0.110 0.000 0.828 80 P CB 0.486 32.213 31.700 0.045 0.000 0.783 81 E N -0.220 120.103 120.200 0.204 0.000 2.265 81 E HA -0.137 4.214 4.350 0.001 0.000 0.196 81 E C 1.210 177.906 176.600 0.160 0.000 0.996 81 E CA 0.867 57.392 56.400 0.209 0.000 0.832 81 E CB -1.027 28.748 29.700 0.125 0.000 0.756 81 E HN 0.318 nan 8.360 nan 0.000 0.491 82 D N 0.370 120.899 120.400 0.214 0.000 2.371 82 D HA -0.033 4.607 4.640 0.001 0.000 0.234 82 D C 0.111 176.570 176.300 0.266 0.000 1.049 82 D CA 0.101 54.257 54.000 0.260 0.000 0.907 82 D CB -0.575 40.358 40.800 0.222 0.000 0.891 82 D HN 0.240 nan 8.370 nan 0.000 0.531 83 F N 0.207 120.237 119.950 0.133 0.000 2.444 83 F HA 0.545 5.072 4.527 0.001 0.000 0.331 83 F C 1.023 176.859 175.800 0.060 0.000 1.167 83 F CA -0.437 57.631 58.000 0.114 0.000 1.262 83 F CB 0.553 39.587 39.000 0.057 0.000 1.196 83 F HN 0.019 nan 8.300 nan 0.000 0.583 84 G N 0.837 109.680 108.800 0.072 0.000 2.315 84 G HA2 0.301 4.261 3.960 0.001 0.000 0.296 84 G HA3 0.301 4.261 3.960 0.001 0.000 0.296 84 G C -1.540 173.306 174.900 -0.091 0.000 1.289 84 G CA -0.574 44.447 45.100 -0.132 0.000 0.996 84 G HN 0.900 nan 8.290 nan 0.000 0.487 85 S N -0.934 114.640 115.700 -0.210 0.000 2.638 85 S HA 0.860 5.331 4.470 0.001 0.000 0.298 85 S C -1.381 172.941 174.600 -0.464 0.000 1.111 85 S CA -0.350 57.725 58.200 -0.209 0.000 1.027 85 S CB 1.480 64.564 63.200 -0.194 0.000 1.064 85 S HN 0.555 nan 8.310 nan 0.000 0.525 86 Y N 0.044 120.225 120.300 -0.198 0.000 2.477 86 Y HA 0.593 5.143 4.550 0.000 0.000 0.347 86 Y C -1.071 174.705 175.900 -0.207 0.000 0.981 86 Y CA -0.778 57.330 58.100 0.013 0.000 1.033 86 Y CB 1.396 39.949 38.460 0.156 0.000 1.245 86 Y HN 0.592 nan 8.280 nan 0.000 0.455 87 Y N 0.932 121.558 120.300 0.543 0.000 2.524 87 Y HA 0.590 5.141 4.550 0.001 0.000 0.347 87 Y C -0.188 175.903 175.900 0.317 0.000 1.005 87 Y CA -1.405 56.952 58.100 0.428 0.000 1.025 87 Y CB 1.718 40.412 38.460 0.390 0.000 1.275 87 Y HN 0.810 nan 8.280 nan 0.000 0.460 88 c N 1.223 119.887 118.600 0.108 0.000 2.470 88 c HA 0.879 5.450 4.570 0.001 0.000 0.341 88 c C -0.801 173.238 174.090 -0.085 0.000 1.190 88 c CA -0.543 55.453 56.329 -0.556 0.000 1.904 88 c CB 1.533 43.202 42.510 -1.402 0.000 2.354 88 c HN 0.919 nan 8.230 nan 0.000 0.509 89 Q N 1.352 121.022 119.800 -0.217 0.000 2.284 89 Q HA 0.337 4.678 4.340 0.001 0.000 0.269 89 Q C -1.138 174.689 176.000 -0.288 0.000 1.026 89 Q CA -0.238 55.344 55.803 -0.368 0.000 0.831 89 Q CB 1.596 29.993 28.738 -0.568 0.000 1.322 89 Q HN 1.071 nan 8.270 nan 0.000 0.419 90 H N 2.286 121.144 119.070 -0.352 0.000 2.505 90 H HA 0.306 4.862 4.556 0.001 0.000 0.351 90 H C -0.991 174.170 175.328 -0.278 0.000 1.151 90 H CA -0.271 55.681 56.048 -0.161 0.000 1.339 90 H CB 0.825 30.536 29.762 -0.086 0.000 1.483 90 H HN 0.662 nan 8.280 nan 0.000 0.558 91 F N 1.337 121.393 119.950 0.176 0.000 2.772 91 F HA 0.131 4.658 4.527 0.001 0.000 0.316 91 F C 1.211 177.074 175.800 0.105 0.000 1.114 91 F CA -0.800 57.257 58.000 0.094 0.000 1.191 91 F CB 0.180 39.312 39.000 0.219 0.000 1.065 91 F HN 0.600 nan 8.300 nan 0.000 0.534 92 W N 1.419 122.921 121.300 0.337 0.000 2.408 92 W HA 0.005 4.665 4.660 0.001 0.000 0.311 92 W C 1.408 177.925 176.519 -0.003 0.000 1.190 92 W CA 1.671 59.039 57.345 0.039 0.000 1.321 92 W CB -0.158 29.388 29.460 0.143 0.000 1.143 92 W HN -0.004 nan 8.180 nan 0.000 0.501 93 S N -1.659 114.090 115.700 0.082 0.000 2.900 93 S HA 0.682 5.153 4.470 0.001 0.000 0.320 93 S C -0.298 174.280 174.600 -0.037 0.000 1.130 93 S CA -0.212 57.864 58.200 -0.206 0.000 0.863 93 S CB 1.574 64.656 63.200 -0.196 0.000 1.295 93 S HN 0.083 nan 8.310 nan 0.000 0.596 94 T N -0.467 114.041 114.554 -0.077 0.000 2.856 94 T HA 0.767 5.118 4.350 0.001 0.000 0.283 94 T C -3.135 171.553 174.700 -0.019 0.000 1.008 94 T CA -1.606 60.450 62.100 -0.073 0.000 0.997 94 T CB 0.576 69.385 68.868 -0.097 0.000 0.992 94 T HN 0.462 nan 8.240 nan 0.000 0.454 95 P HA 0.524 nan 4.420 nan 0.000 0.275 95 P C -0.225 176.992 177.300 -0.137 0.000 1.228 95 P CA -0.760 62.302 63.100 -0.062 0.000 0.786 95 P CB 0.521 32.202 31.700 -0.032 0.000 0.927 96 R N 0.681 120.986 120.500 -0.325 0.000 2.637 96 R HA 0.692 5.032 4.340 0.001 0.000 0.269 96 R C 0.071 176.067 176.300 -0.508 0.000 1.089 96 R CA 0.235 55.908 56.100 -0.712 0.000 1.177 96 R CB 0.226 30.057 30.300 -0.782 0.000 1.091 96 R HN 0.401 nan 8.270 nan 0.000 0.540 97 T N 1.121 115.313 114.554 -0.604 0.000 3.041 97 T HA 0.469 4.820 4.350 0.001 0.000 0.321 97 T C -1.375 173.124 174.700 -0.334 0.000 1.184 97 T CA -0.501 61.451 62.100 -0.245 0.000 1.050 97 T CB 0.615 69.514 68.868 0.053 0.000 1.159 97 T HN 0.187 nan 8.240 nan 0.000 0.469 98 F N 1.384 121.284 119.950 -0.083 0.000 2.450 98 F HA 0.656 5.184 4.527 0.001 0.000 0.332 98 F C 1.224 177.054 175.800 0.050 0.000 1.093 98 F CA -0.343 57.637 58.000 -0.033 0.000 1.003 98 F CB 1.333 40.278 39.000 -0.091 0.000 1.151 98 F HN 0.682 nan 8.300 nan 0.000 0.474 99 G N 0.588 109.560 108.800 0.287 0.000 2.616 99 G HA2 0.364 4.325 3.960 0.001 0.000 0.268 99 G HA3 0.364 4.325 3.960 0.001 0.000 0.268 99 G C 1.025 176.121 174.900 0.327 0.000 1.213 99 G CA -0.245 44.990 45.100 0.225 0.000 0.926 99 G HN 0.917 nan 8.290 nan 0.000 0.523 100 G N -1.258 107.689 108.800 0.245 0.000 2.509 100 G HA2 0.436 4.396 3.960 0.001 0.000 0.218 100 G HA3 0.436 4.396 3.960 0.001 0.000 0.218 100 G C 1.022 176.085 174.900 0.271 0.000 1.124 100 G CA 1.041 46.285 45.100 0.240 0.000 0.776 100 G HN 2.017 nan 8.290 nan 0.000 0.547 101 G N -2.319 106.571 108.800 0.151 0.000 2.629 101 G HA2 0.228 4.188 3.960 0.001 0.000 0.686 101 G HA3 0.228 4.188 3.960 0.001 0.000 0.686 101 G C -0.662 174.202 174.900 -0.059 0.000 1.232 101 G CA -0.371 44.586 45.100 -0.239 0.000 0.803 101 G HN 0.685 nan 8.290 nan 0.000 0.638 102 T N 1.948 116.456 114.554 -0.077 0.000 2.937 102 T HA 0.543 4.894 4.350 0.001 0.000 0.297 102 T C -0.336 174.415 174.700 0.085 0.000 0.991 102 T CA -0.719 61.416 62.100 0.060 0.000 0.990 102 T CB 1.735 70.678 68.868 0.126 0.000 0.991 102 T HN 0.537 nan 8.240 nan 0.000 0.440 103 K N 3.169 123.621 120.400 0.087 0.000 2.253 103 K HA 0.459 4.779 4.320 0.001 0.000 0.277 103 K C -0.908 175.785 176.600 0.155 0.000 1.053 103 K CA -0.998 55.356 56.287 0.112 0.000 0.892 103 K CB 0.718 33.272 32.500 0.090 0.000 1.102 103 K HN 0.476 nan 8.250 nan 0.000 0.469 104 L N 3.380 124.734 121.223 0.217 0.000 2.296 104 L HA 0.446 4.786 4.340 0.001 0.000 0.286 104 L C -0.372 176.647 176.870 0.248 0.000 1.023 104 L CA -0.026 54.949 54.840 0.226 0.000 0.812 104 L CB 1.311 43.555 42.059 0.307 0.000 1.223 104 L HN 0.653 nan 8.230 nan 0.000 0.421 105 E N 4.881 125.206 120.200 0.208 0.000 2.238 105 E HA 0.406 4.757 4.350 0.001 0.000 0.267 105 E C -1.632 175.077 176.600 0.182 0.000 0.887 105 E CA -0.887 55.647 56.400 0.224 0.000 0.769 105 E CB 1.415 31.260 29.700 0.242 0.000 1.187 105 E HN 0.537 nan 8.360 nan 0.000 0.416 106 L N 3.312 124.622 121.223 0.146 0.000 2.312 106 L HA 0.405 4.745 4.340 0.001 0.000 0.281 106 L C 0.488 177.382 176.870 0.041 0.000 1.070 106 L CA -0.213 54.670 54.840 0.070 0.000 0.805 106 L CB 0.588 42.655 42.059 0.013 0.000 1.174 106 L HN 0.567 nan 8.230 nan 0.000 0.434 107 K N 3.072 123.474 120.400 0.003 0.000 2.118 107 K HA 0.661 4.981 4.320 0.001 0.000 0.264 107 K C -0.136 176.274 176.600 -0.316 0.000 1.000 107 K CA -0.566 55.679 56.287 -0.069 0.000 0.929 107 K CB 1.542 34.059 32.500 0.029 0.000 1.021 107 K HN 0.658 nan 8.250 nan 0.000 0.463 108 R N -0.724 119.399 120.500 -0.628 0.000 2.747 108 R HA 0.581 4.921 4.340 0.001 0.000 0.272 108 R C -1.388 174.695 176.300 -0.362 0.000 1.032 108 R CA -1.089 54.709 56.100 -0.503 0.000 0.896 108 R CB 0.640 30.605 30.300 -0.559 0.000 1.253 108 R HN 0.536 nan 8.270 nan 0.000 0.461 109 A N 0.924 123.647 122.820 -0.162 0.000 2.425 109 A HA 0.221 4.542 4.320 0.001 0.000 0.242 109 A C -0.518 177.133 177.584 0.112 0.000 1.077 109 A CA -0.131 51.901 52.037 -0.009 0.000 0.781 109 A CB -0.123 18.879 19.000 0.004 0.000 1.020 109 A HN 0.654 nan 8.150 nan 0.000 0.494 110 D N 0.152 120.676 120.400 0.206 0.000 2.400 110 D HA 0.470 5.111 4.640 0.001 0.000 0.238 110 D C 0.106 176.557 176.300 0.253 0.000 1.157 110 D CA 1.372 55.564 54.000 0.321 0.000 0.889 110 D CB 1.003 41.956 40.800 0.255 0.000 1.199 110 D HN 0.791 nan 8.370 nan 0.000 0.436 111 A N 0.370 123.378 122.820 0.313 0.000 2.547 111 A HA 0.675 4.996 4.320 0.001 0.000 0.297 111 A C -0.936 176.763 177.584 0.190 0.000 1.056 111 A CA -0.667 51.495 52.037 0.210 0.000 0.688 111 A CB 1.571 20.680 19.000 0.183 0.000 1.282 111 A HN 0.540 nan 8.150 nan 0.000 0.400 112 A N 3.141 126.030 122.820 0.114 0.000 2.304 112 A HA 0.862 5.182 4.320 0.001 0.000 0.301 112 A C -2.312 175.283 177.584 0.018 0.000 1.132 112 A CA -1.669 50.381 52.037 0.022 0.000 0.819 112 A CB -0.058 18.977 19.000 0.058 0.000 1.094 112 A HN 0.625 nan 8.150 nan 0.000 0.492 113 P HA 0.144 nan 4.420 nan 0.000 0.270 113 P C -0.352 176.968 177.300 0.033 0.000 1.223 113 P CA 0.178 63.301 63.100 0.040 0.000 0.785 113 P CB 0.506 32.155 31.700 -0.085 0.000 0.923 114 T N 1.371 115.963 114.554 0.064 0.000 2.788 114 T HA 0.346 4.697 4.350 0.001 0.000 0.296 114 T C -0.051 174.679 174.700 0.050 0.000 1.009 114 T CA -0.374 61.753 62.100 0.045 0.000 0.949 114 T CB 0.231 69.129 68.868 0.050 0.000 0.946 114 T HN 0.057 nan 8.240 nan 0.000 0.453 115 V N 3.324 123.246 119.914 0.014 0.000 2.716 115 V HA 0.711 4.831 4.120 0.001 0.000 0.304 115 V C 0.151 176.240 176.094 -0.008 0.000 1.053 115 V CA -0.716 61.588 62.300 0.007 0.000 0.984 115 V CB 1.858 33.650 31.823 -0.052 0.000 1.021 115 V HN 0.898 nan 8.190 nan 0.000 0.467 116 S N 3.100 118.796 115.700 -0.007 0.000 2.614 116 S HA 0.620 5.091 4.470 0.001 0.000 0.275 116 S C -0.790 173.663 174.600 -0.245 0.000 1.161 116 S CA -0.327 57.779 58.200 -0.157 0.000 0.969 116 S CB 1.653 64.803 63.200 -0.083 0.000 1.059 116 S HN 0.655 nan 8.310 nan 0.000 0.482 117 I N 3.088 123.422 120.570 -0.393 0.000 2.441 117 I HA 0.630 4.801 4.170 0.001 0.000 0.295 117 I C -1.748 174.015 176.117 -0.590 0.000 0.994 117 I CA -0.899 60.240 61.300 -0.269 0.000 1.144 117 I CB 0.785 38.741 38.000 -0.073 0.000 1.314 117 I HN 0.546 nan 8.210 nan 0.000 0.445 118 F N 8.121 127.908 119.950 -0.272 0.000 2.507 118 F HA 0.552 5.079 4.527 0.001 0.000 0.325 118 F C -2.162 173.289 175.800 -0.580 0.000 1.116 118 F CA -2.013 55.763 58.000 -0.373 0.000 0.930 118 F CB 1.654 40.477 39.000 -0.295 0.000 1.146 118 F HN 0.260 nan 8.300 nan 0.000 0.447 119 P HA 0.282 nan 4.420 nan 0.000 0.279 119 P C -2.780 174.354 177.300 -0.277 0.000 1.252 119 P CA -1.888 60.763 63.100 -0.747 0.000 0.811 119 P CB 0.600 31.917 31.700 -0.639 0.000 1.035 120 P HA 0.033 nan 4.420 nan 0.000 0.266 120 P C 0.202 177.414 177.300 -0.147 0.000 1.195 120 P CA 0.324 63.257 63.100 -0.279 0.000 0.768 120 P CB 0.092 31.479 31.700 -0.522 0.000 0.838 121 S N 0.771 116.403 115.700 -0.112 0.000 2.610 121 S HA 0.175 4.646 4.470 0.001 0.000 0.273 121 S C 1.465 176.040 174.600 -0.042 0.000 1.274 121 S CA 0.034 58.200 58.200 -0.057 0.000 1.023 121 S CB 0.665 63.833 63.200 -0.053 0.000 0.962 121 S HN 0.463 nan 8.310 nan 0.000 0.523 122 S N 1.823 117.517 115.700 -0.010 0.000 2.378 122 S HA -0.297 4.174 4.470 0.001 0.000 0.229 122 S C 1.523 176.117 174.600 -0.011 0.000 1.052 122 S CA 1.654 59.856 58.200 0.003 0.000 1.084 122 S CB -1.149 62.059 63.200 0.014 0.000 0.950 122 S HN 0.859 nan 8.310 nan 0.000 0.440 123 E N 1.293 121.481 120.200 -0.019 0.000 2.108 123 E HA -0.301 4.049 4.350 0.001 0.000 0.203 123 E C 2.362 178.942 176.600 -0.032 0.000 1.022 123 E CA 1.674 58.061 56.400 -0.023 0.000 0.823 123 E CB -0.410 29.274 29.700 -0.027 0.000 0.744 123 E HN 0.731 nan 8.360 nan 0.000 0.456 124 Q N 0.019 119.789 119.800 -0.051 0.000 2.119 124 Q HA -0.142 4.199 4.340 0.001 0.000 0.201 124 Q C 2.290 178.256 176.000 -0.057 0.000 0.972 124 Q CA 0.529 56.292 55.803 -0.066 0.000 0.847 124 Q CB 0.132 28.808 28.738 -0.103 0.000 0.903 124 Q HN 0.166 nan 8.270 nan 0.000 0.433 125 L N 0.317 121.511 121.223 -0.048 0.000 2.013 125 L HA -0.206 4.134 4.340 0.001 0.000 0.212 125 L C 2.351 179.223 176.870 0.004 0.000 1.073 125 L CA 1.941 56.773 54.840 -0.012 0.000 0.753 125 L CB -1.652 40.421 42.059 0.024 0.000 0.890 125 L HN 0.266 nan 8.230 nan 0.000 0.432 126 T N -0.652 113.903 114.554 0.000 0.000 2.684 126 T HA -0.156 4.194 4.350 0.001 0.000 0.267 126 T C 1.991 176.690 174.700 -0.003 0.000 1.036 126 T CA 1.694 63.796 62.100 0.003 0.000 1.148 126 T CB -0.173 68.695 68.868 -0.000 0.000 0.863 126 T HN 0.311 nan 8.240 nan 0.000 0.436 127 S N -0.011 115.682 115.700 -0.012 0.000 2.474 127 S HA 0.205 4.675 4.470 0.001 0.000 0.235 127 S C 1.794 176.387 174.600 -0.012 0.000 0.997 127 S CA 0.816 59.007 58.200 -0.015 0.000 0.949 127 S CB -0.284 62.901 63.200 -0.024 0.000 0.766 127 S HN 0.815 nan 8.310 nan 0.000 0.517 128 G N 0.646 109.440 108.800 -0.009 0.000 2.131 128 G HA2 -0.081 3.880 3.960 0.001 0.000 0.223 128 G HA3 -0.081 3.880 3.960 0.001 0.000 0.223 128 G C 0.100 174.991 174.900 -0.014 0.000 0.990 128 G CA -0.328 44.771 45.100 -0.001 0.000 0.671 128 G HN 0.846 nan 8.290 nan 0.000 0.521 129 G N -1.004 107.773 108.800 -0.039 0.000 2.454 129 G HA2 0.878 4.838 3.960 0.001 0.000 0.329 129 G HA3 0.878 4.838 3.960 0.001 0.000 0.329 129 G C -0.287 174.535 174.900 -0.131 0.000 1.177 129 G CA -0.153 44.904 45.100 -0.072 0.000 0.951 129 G HN 1.687 nan 8.290 nan 0.000 0.485 130 A N 0.827 123.538 122.820 -0.182 0.000 2.768 130 A HA 0.649 4.970 4.320 0.001 0.000 0.299 130 A C -0.286 177.088 177.584 -0.350 0.000 1.171 130 A CA -0.416 51.402 52.037 -0.364 0.000 0.759 130 A CB 0.851 19.587 19.000 -0.439 0.000 1.267 130 A HN 0.618 nan 8.150 nan 0.000 0.421 131 S N 1.135 116.645 115.700 -0.316 0.000 2.422 131 S HA 0.478 4.949 4.470 0.001 0.000 0.308 131 S C 0.031 174.456 174.600 -0.292 0.000 1.097 131 S CA -0.379 57.657 58.200 -0.273 0.000 1.099 131 S CB 1.070 64.152 63.200 -0.195 0.000 0.976 131 S HN 0.608 nan 8.310 nan 0.000 0.471 132 V N 4.778 124.504 119.914 -0.314 0.000 2.364 132 V HA 0.384 4.504 4.120 0.001 0.000 0.272 132 V C -0.041 176.004 176.094 -0.081 0.000 1.036 132 V CA -0.627 61.553 62.300 -0.199 0.000 0.880 132 V CB 0.907 32.588 31.823 -0.236 0.000 0.991 132 V HN 0.595 nan 8.190 nan 0.000 0.460 133 V N 4.345 124.263 119.914 0.006 0.000 2.459 133 V HA 0.447 4.568 4.120 0.001 0.000 0.295 133 V C -0.111 176.016 176.094 0.055 0.000 1.029 133 V CA -0.439 61.843 62.300 -0.031 0.000 0.874 133 V CB 1.742 33.381 31.823 -0.307 0.000 0.985 133 V HN 1.008 nan 8.190 nan 0.000 0.438 134 c N 6.675 125.304 118.600 0.049 0.000 2.364 134 c HA 0.763 5.333 4.570 0.001 0.000 0.324 134 c C -0.925 173.123 174.090 -0.069 0.000 1.234 134 c CA -0.617 55.692 56.329 -0.034 0.000 1.417 134 c CB -0.048 42.398 42.510 -0.107 0.000 2.101 134 c HN 0.668 nan 8.230 nan 0.000 0.466 135 F N 5.906 125.947 119.950 0.151 0.000 2.436 135 F HA 0.680 5.207 4.527 0.001 0.000 0.340 135 F C -0.082 175.745 175.800 0.044 0.000 1.113 135 F CA -1.135 56.926 58.000 0.102 0.000 1.022 135 F CB 1.406 40.499 39.000 0.155 0.000 1.128 135 F HN 0.315 nan 8.300 nan 0.000 0.466 136 L N 4.453 125.813 121.223 0.229 0.000 2.366 136 L HA 0.432 4.772 4.340 0.001 0.000 0.266 136 L C -0.614 176.427 176.870 0.284 0.000 1.010 136 L CA -0.353 54.569 54.840 0.138 0.000 0.879 136 L CB 0.398 42.434 42.059 -0.039 0.000 1.228 136 L HN 0.381 nan 8.230 nan 0.000 0.439 137 N N 2.142 120.980 118.700 0.230 0.000 2.430 137 N HA 0.355 5.095 4.740 0.001 0.000 0.292 137 N C -0.232 175.373 175.510 0.158 0.000 1.051 137 N CA -0.651 52.500 53.050 0.169 0.000 0.917 137 N CB 1.132 39.666 38.487 0.078 0.000 1.164 137 N HN 0.393 nan 8.380 nan 0.000 0.484 138 N N -0.015 118.724 118.700 0.065 0.000 2.746 138 N HA -0.198 4.542 4.740 0.001 0.000 0.250 138 N C -1.420 174.155 175.510 0.108 0.000 1.055 138 N CA 0.569 53.632 53.050 0.021 0.000 0.699 138 N CB -1.679 36.823 38.487 0.025 0.000 0.919 138 N HN 0.502 nan 8.380 nan 0.000 0.548 139 F N -1.777 118.213 119.950 0.066 0.000 2.507 139 F HA 0.812 5.339 4.527 0.000 0.000 0.327 139 F C -0.367 175.564 175.800 0.219 0.000 1.068 139 F CA -1.442 56.569 58.000 0.018 0.000 0.965 139 F CB 1.308 40.181 39.000 -0.212 0.000 1.192 139 F HN 0.037 nan 8.300 nan 0.000 0.476 140 Y N 3.762 124.271 120.300 0.348 0.000 2.433 140 Y HA 0.579 5.130 4.550 0.001 0.000 0.337 140 Y C -2.896 173.289 175.900 0.475 0.000 1.026 140 Y CA -2.573 55.747 58.100 0.366 0.000 1.037 140 Y CB 2.560 41.142 38.460 0.203 0.000 1.245 140 Y HN 0.528 nan 8.280 nan 0.000 0.443 141 P HA 0.153 nan 4.420 nan 0.000 0.277 141 P C -0.016 177.239 177.300 -0.074 0.000 1.271 141 P CA -0.238 62.476 63.100 -0.644 0.000 0.795 141 P CB 1.414 32.872 31.700 -0.404 0.000 1.101 142 K N -0.626 119.496 120.400 -0.462 0.000 2.152 142 K HA -0.109 4.212 4.320 0.001 0.000 0.206 142 K C 0.034 176.701 176.600 0.112 0.000 1.048 142 K CA 1.180 57.208 56.287 -0.431 0.000 0.933 142 K CB -0.262 31.644 32.500 -0.989 0.000 0.721 142 K HN 0.460 nan 8.250 nan 0.000 0.447 143 D N 0.781 121.185 120.400 0.007 0.000 2.343 143 D HA 0.156 4.796 4.640 0.001 0.000 0.255 143 D C -0.452 175.938 176.300 0.150 0.000 1.187 143 D CA 0.325 54.351 54.000 0.043 0.000 0.875 143 D CB 1.000 41.759 40.800 -0.068 0.000 1.136 143 D HN 0.154 nan 8.370 nan 0.000 0.469 144 I N 1.761 122.441 120.570 0.184 0.000 2.894 144 I HA 0.273 4.443 4.170 0.001 0.000 0.302 144 I C -1.280 174.877 176.117 0.067 0.000 1.188 144 I CA -0.783 60.554 61.300 0.061 0.000 1.014 144 I CB 2.023 39.801 38.000 -0.371 0.000 1.242 144 I HN 0.181 nan 8.210 nan 0.000 0.430 145 N N 4.722 123.419 118.700 -0.004 0.000 2.269 145 N HA 0.695 5.436 4.740 0.001 0.000 0.304 145 N C -1.738 173.733 175.510 -0.065 0.000 1.072 145 N CA -0.745 52.305 53.050 -0.000 0.000 0.802 145 N CB 2.669 41.157 38.487 0.002 0.000 1.348 145 N HN 0.130 nan 8.380 nan 0.000 0.484 146 V N 1.761 121.638 119.914 -0.063 0.000 2.482 146 V HA 0.345 4.466 4.120 0.001 0.000 0.295 146 V C -0.707 175.329 176.094 -0.097 0.000 1.026 146 V CA -0.738 61.478 62.300 -0.141 0.000 0.856 146 V CB 1.271 32.981 31.823 -0.188 0.000 1.001 146 V HN 0.615 nan 8.190 nan 0.000 0.424 147 K N 3.563 123.884 120.400 -0.131 0.000 2.159 147 K HA 0.540 4.860 4.320 0.001 0.000 0.266 147 K C -1.258 175.278 176.600 -0.107 0.000 0.975 147 K CA -0.133 56.125 56.287 -0.047 0.000 0.865 147 K CB 1.589 34.075 32.500 -0.022 0.000 1.087 147 K HN 0.585 nan 8.250 nan 0.000 0.446 148 W N 2.293 123.598 121.300 0.010 0.000 2.429 148 W HA 0.364 5.025 4.660 0.001 0.000 0.314 148 W C -0.267 176.257 176.519 0.009 0.000 1.062 148 W CA -0.472 56.888 57.345 0.026 0.000 1.211 148 W CB 1.364 30.849 29.460 0.040 0.000 1.305 148 W HN 0.213 nan 8.180 nan 0.000 0.476 149 K N 4.898 125.460 120.400 0.270 0.000 2.450 149 K HA 0.476 4.797 4.320 0.001 0.000 0.257 149 K C -0.827 175.820 176.600 0.079 0.000 0.953 149 K CA -0.562 55.795 56.287 0.116 0.000 0.844 149 K CB 1.426 33.944 32.500 0.030 0.000 1.103 149 K HN 0.355 nan 8.250 nan 0.000 0.429 150 I N 3.374 123.917 120.570 -0.046 0.000 2.328 150 I HA 0.099 4.270 4.170 0.001 0.000 0.287 150 I C -0.414 175.523 176.117 -0.299 0.000 1.012 150 I CA -0.465 60.641 61.300 -0.324 0.000 1.195 150 I CB 1.261 39.022 38.000 -0.397 0.000 1.350 150 I HN 0.665 nan 8.210 nan 0.000 0.464 151 D N 5.751 125.963 120.400 -0.314 0.000 2.686 151 D HA -0.203 4.438 4.640 0.001 0.000 0.235 151 D C 1.236 177.472 176.300 -0.107 0.000 1.160 151 D CA 1.552 55.441 54.000 -0.183 0.000 0.645 151 D CB -0.786 39.937 40.800 -0.128 0.000 1.039 151 D HN 1.126 nan 8.370 nan 0.000 0.423 152 G N -1.229 107.517 108.800 -0.089 0.000 2.328 152 G HA2 -0.359 3.601 3.960 0.001 0.000 0.256 152 G HA3 -0.359 3.601 3.960 0.001 0.000 0.256 152 G C 0.475 175.351 174.900 -0.040 0.000 1.014 152 G CA 0.591 45.660 45.100 -0.052 0.000 0.620 152 G HN 0.641 nan 8.290 nan 0.000 0.530 153 S N 1.581 117.248 115.700 -0.055 0.000 2.474 153 S HA 0.454 4.924 4.470 0.001 0.000 0.276 153 S C 0.200 174.789 174.600 -0.019 0.000 1.227 153 S CA -0.410 57.766 58.200 -0.040 0.000 1.050 153 S CB 1.835 65.002 63.200 -0.054 0.000 0.939 153 S HN 0.444 nan 8.310 nan 0.000 0.490 154 E N 3.184 123.389 120.200 0.008 0.000 2.344 154 E HA 0.069 4.420 4.350 0.001 0.000 0.270 154 E C -0.255 176.375 176.600 0.050 0.000 1.021 154 E CA -0.189 56.237 56.400 0.044 0.000 0.887 154 E CB 0.490 30.213 29.700 0.038 0.000 0.997 154 E HN 0.394 nan 8.360 nan 0.000 0.429 155 R N 3.016 123.573 120.500 0.095 0.000 2.486 155 R HA 0.149 4.490 4.340 0.001 0.000 0.286 155 R C -0.202 176.152 176.300 0.090 0.000 0.999 155 R CA -0.435 55.709 56.100 0.072 0.000 0.993 155 R CB 1.244 31.580 30.300 0.059 0.000 1.084 155 R HN 0.506 nan 8.270 nan 0.000 0.487 156 Q N 1.712 121.545 119.800 0.055 0.000 2.141 156 Q HA 0.213 4.554 4.340 0.001 0.000 0.295 156 Q C -1.522 174.500 176.000 0.037 0.000 0.870 156 Q CA -0.280 55.558 55.803 0.058 0.000 1.096 156 Q CB 0.197 28.964 28.738 0.048 0.000 1.288 156 Q HN 0.601 nan 8.270 nan 0.000 0.418 157 N N -2.117 116.594 118.700 0.019 0.000 2.825 157 N HA 0.472 5.212 4.740 0.001 0.000 0.253 157 N C -0.108 175.378 175.510 -0.040 0.000 1.426 157 N CA 0.258 53.307 53.050 -0.003 0.000 0.851 157 N CB 1.015 39.500 38.487 -0.004 0.000 1.470 157 N HN 0.124 nan 8.380 nan 0.000 0.517 158 G N -0.290 108.484 108.800 -0.043 0.000 2.416 158 G HA2 -0.159 3.802 3.960 0.001 0.000 0.301 158 G HA3 -0.159 3.802 3.960 0.001 0.000 0.301 158 G C -0.212 174.614 174.900 -0.123 0.000 0.985 158 G CA 1.010 46.065 45.100 -0.076 0.000 0.934 158 G HN 0.958 nan 8.290 nan 0.000 0.513 159 V N 0.004 119.872 119.914 -0.076 0.000 2.555 159 V HA 0.823 4.943 4.120 0.001 0.000 0.302 159 V C -0.109 175.993 176.094 0.012 0.000 1.038 159 V CA -1.212 61.047 62.300 -0.068 0.000 0.887 159 V CB 1.710 33.544 31.823 0.018 0.000 0.991 159 V HN 0.281 nan 8.190 nan 0.000 0.434 160 L N 5.973 127.209 121.223 0.022 0.000 2.385 160 L HA 0.700 5.040 4.340 0.001 0.000 0.273 160 L C -0.944 175.963 176.870 0.062 0.000 0.990 160 L CA -0.633 54.233 54.840 0.044 0.000 0.821 160 L CB 2.181 44.254 42.059 0.024 0.000 1.279 160 L HN 0.627 nan 8.230 nan 0.000 0.412 161 D N 1.461 121.894 120.400 0.054 0.000 2.433 161 D HA 0.524 5.165 4.640 0.001 0.000 0.236 161 D C -0.966 175.336 176.300 0.003 0.000 1.026 161 D CA -0.282 53.697 54.000 -0.034 0.000 0.884 161 D CB 2.711 43.435 40.800 -0.126 0.000 1.384 161 D HN 0.296 nan 8.370 nan 0.000 0.477 162 S N 0.855 116.508 115.700 -0.079 0.000 2.592 162 S HA 0.321 4.791 4.470 0.001 0.000 0.275 162 S C -1.607 173.020 174.600 0.045 0.000 1.169 162 S CA -0.789 57.464 58.200 0.088 0.000 0.958 162 S CB 0.810 64.070 63.200 0.100 0.000 1.095 162 S HN 0.383 nan 8.310 nan 0.000 0.471 163 W N 2.239 123.618 121.300 0.132 0.000 2.415 163 W HA 0.442 5.102 4.660 0.000 0.000 0.355 163 W C 0.534 177.122 176.519 0.115 0.000 1.161 163 W CA -0.594 56.839 57.345 0.147 0.000 1.315 163 W CB 1.927 31.475 29.460 0.146 0.000 1.261 163 W HN 0.482 nan 8.180 nan 0.000 0.636 164 T N 1.853 116.637 114.554 0.384 0.000 2.934 164 T HA 0.089 4.440 4.350 0.001 0.000 0.283 164 T C 0.205 175.053 174.700 0.247 0.000 1.005 164 T CA -0.486 61.743 62.100 0.215 0.000 1.041 164 T CB 0.848 69.770 68.868 0.091 0.000 1.042 164 T HN 0.330 nan 8.240 nan 0.000 0.505 165 D N 1.137 121.618 120.400 0.135 0.000 2.414 165 D HA 0.077 4.718 4.640 0.001 0.000 0.259 165 D C 0.218 176.427 176.300 -0.150 0.000 1.269 165 D CA -0.526 53.544 54.000 0.118 0.000 1.028 165 D CB 0.339 41.236 40.800 0.161 0.000 1.093 165 D HN 0.441 nan 8.370 nan 0.000 0.545 166 Q N -0.583 119.002 119.800 -0.359 0.000 2.373 166 Q HA 0.039 4.379 4.340 0.001 0.000 0.255 166 Q C -0.355 175.161 176.000 -0.806 0.000 0.980 166 Q CA -0.363 54.918 55.803 -0.871 0.000 0.882 166 Q CB 0.695 28.927 28.738 -0.844 0.000 1.249 166 Q HN 0.457 nan 8.270 nan 0.000 0.438 167 D N 1.415 121.421 120.400 -0.657 0.000 2.317 167 D HA 0.001 4.642 4.640 0.001 0.000 0.252 167 D C 0.600 176.620 176.300 -0.465 0.000 1.174 167 D CA 0.157 53.900 54.000 -0.428 0.000 0.866 167 D CB 1.128 41.766 40.800 -0.270 0.000 1.127 167 D HN 0.742 nan 8.370 nan 0.000 0.467 168 S N 4.938 120.479 115.700 -0.266 0.000 2.372 168 S HA -0.246 4.225 4.470 0.001 0.000 0.227 168 S C 1.529 176.129 174.600 0.001 0.000 1.044 168 S CA 0.793 59.027 58.200 0.056 0.000 1.050 168 S CB -0.053 63.299 63.200 0.254 0.000 0.901 168 S HN 0.468 nan 8.310 nan 0.000 0.447 169 K N 2.226 122.601 120.400 -0.042 0.000 1.986 169 K HA -0.007 4.314 4.320 0.001 0.000 0.215 169 K C 1.670 178.226 176.600 -0.072 0.000 1.033 169 K CA 1.647 57.911 56.287 -0.038 0.000 0.962 169 K CB -1.183 31.297 32.500 -0.033 0.000 0.755 169 K HN 0.670 nan 8.250 nan 0.000 0.444 170 D N 0.205 120.547 120.400 -0.096 0.000 2.319 170 D HA 0.027 4.667 4.640 0.001 0.000 0.230 170 D C -0.364 175.842 176.300 -0.156 0.000 1.094 170 D CA 0.097 54.035 54.000 -0.103 0.000 0.856 170 D CB -0.063 40.692 40.800 -0.075 0.000 0.915 170 D HN 0.048 nan 8.370 nan 0.000 0.517 171 S N -1.644 113.920 115.700 -0.227 0.000 3.473 171 S HA -0.211 4.259 4.470 0.001 0.000 0.339 171 S C 0.532 174.965 174.600 -0.278 0.000 1.148 171 S CA 1.027 59.042 58.200 -0.309 0.000 0.969 171 S CB -2.430 60.618 63.200 -0.252 0.000 0.936 171 S HN 0.581 nan 8.310 nan 0.000 0.530 172 T N 0.132 114.528 114.554 -0.264 0.000 2.874 172 T HA 0.622 4.972 4.350 0.001 0.000 0.281 172 T C -0.159 174.268 174.700 -0.456 0.000 0.994 172 T CA -0.082 61.903 62.100 -0.192 0.000 1.015 172 T CB 0.379 69.172 68.868 -0.124 0.000 1.028 172 T HN 0.244 nan 8.240 nan 0.000 0.523 173 Y N -0.127 119.958 120.300 -0.357 0.000 2.587 173 Y HA 0.620 5.171 4.550 0.001 0.000 0.337 173 Y C 0.498 175.979 175.900 -0.698 0.000 1.065 173 Y CA -0.680 57.099 58.100 -0.536 0.000 1.126 173 Y CB 2.121 40.142 38.460 -0.731 0.000 1.279 173 Y HN 0.541 nan 8.280 nan 0.000 0.489 174 S N 1.854 117.422 115.700 -0.219 0.000 2.588 174 S HA 0.713 5.184 4.470 0.001 0.000 0.275 174 S C -1.418 173.264 174.600 0.136 0.000 1.130 174 S CA -0.895 57.286 58.200 -0.031 0.000 0.855 174 S CB 2.260 65.445 63.200 -0.024 0.000 1.116 174 S HN 0.608 nan 8.310 nan 0.000 0.472 175 M N 1.301 121.011 119.600 0.184 0.000 2.578 175 M HA 0.532 5.013 4.480 0.001 0.000 0.276 175 M C -1.818 174.526 176.300 0.074 0.000 1.245 175 M CA -0.313 54.961 55.300 -0.043 0.000 0.871 175 M CB 2.233 34.656 32.600 -0.294 0.000 1.722 175 M HN 0.698 nan 8.290 nan 0.000 0.473 176 S N 0.916 116.642 115.700 0.042 0.000 2.566 176 S HA 0.720 5.190 4.470 0.001 0.000 0.298 176 S C -1.283 173.352 174.600 0.060 0.000 1.083 176 S CA -0.597 57.745 58.200 0.236 0.000 0.978 176 S CB 2.078 65.483 63.200 0.341 0.000 1.073 176 S HN 0.592 nan 8.310 nan 0.000 0.491 177 S N 1.278 117.048 115.700 0.116 0.000 2.614 177 S HA 0.666 5.136 4.470 0.001 0.000 0.288 177 S C -1.346 173.422 174.600 0.280 0.000 1.137 177 S CA -0.442 57.885 58.200 0.212 0.000 0.992 177 S CB 1.015 64.376 63.200 0.269 0.000 1.026 177 S HN 0.638 nan 8.310 nan 0.000 0.486 178 T N 4.706 119.353 114.554 0.156 0.000 2.840 178 T HA 0.489 4.839 4.350 0.001 0.000 0.287 178 T C -1.093 173.476 174.700 -0.220 0.000 0.991 178 T CA -0.395 61.693 62.100 -0.020 0.000 0.964 178 T CB 1.125 69.961 68.868 -0.054 0.000 0.954 178 T HN 0.493 nan 8.240 nan 0.000 0.438 179 L N 3.813 124.709 121.223 -0.546 0.000 2.296 179 L HA 0.660 5.000 4.340 0.001 0.000 0.286 179 L C -0.367 176.244 176.870 -0.432 0.000 1.023 179 L CA 0.136 54.543 54.840 -0.722 0.000 0.812 179 L CB 1.363 42.607 42.059 -1.358 0.000 1.223 179 L HN 0.606 nan 8.230 nan 0.000 0.421 180 T N 5.863 120.246 114.554 -0.284 0.000 2.807 180 T HA 0.708 5.058 4.350 0.001 0.000 0.279 180 T C -0.713 173.897 174.700 -0.150 0.000 0.993 180 T CA -0.512 61.467 62.100 -0.203 0.000 0.970 180 T CB 1.350 70.133 68.868 -0.141 0.000 0.950 180 T HN 0.242 nan 8.240 nan 0.000 0.441 181 L N 2.189 123.336 121.223 -0.127 0.000 2.277 181 L HA 0.674 5.015 4.340 0.001 0.000 0.254 181 L C 0.780 177.634 176.870 -0.028 0.000 1.044 181 L CA -0.978 53.837 54.840 -0.042 0.000 0.842 181 L CB 1.224 43.304 42.059 0.035 0.000 1.422 181 L HN 0.799 nan 8.230 nan 0.000 0.422 182 T N -2.888 111.681 114.554 0.025 0.000 2.909 182 T HA 0.250 4.601 4.350 0.001 0.000 0.286 182 T C 1.018 175.764 174.700 0.078 0.000 1.002 182 T CA -0.623 61.494 62.100 0.029 0.000 1.074 182 T CB 1.666 70.554 68.868 0.033 0.000 0.984 182 T HN 0.654 nan 8.240 nan 0.000 0.495 183 K N 1.772 122.211 120.400 0.066 0.000 2.077 183 K HA -0.280 4.040 4.320 0.001 0.000 0.213 183 K C 1.590 178.304 176.600 0.189 0.000 1.051 183 K CA 2.571 58.938 56.287 0.134 0.000 0.929 183 K CB -0.604 31.947 32.500 0.086 0.000 0.715 183 K HN 0.885 nan 8.250 nan 0.000 0.451 184 D N -0.023 120.445 120.400 0.114 0.000 2.097 184 D HA -0.222 4.418 4.640 0.001 0.000 0.195 184 D C 1.840 178.203 176.300 0.106 0.000 0.989 184 D CA 0.846 54.897 54.000 0.085 0.000 0.827 184 D CB -0.527 40.302 40.800 0.048 0.000 0.966 184 D HN 0.270 nan 8.370 nan 0.000 0.456 185 E N 0.408 120.691 120.200 0.139 0.000 2.097 185 E HA -0.217 4.134 4.350 0.001 0.000 0.196 185 E C 2.047 178.848 176.600 0.335 0.000 1.000 185 E CA 0.784 57.303 56.400 0.199 0.000 0.804 185 E CB -0.481 29.330 29.700 0.184 0.000 0.740 185 E HN 0.474 nan 8.360 nan 0.000 0.454 186 Y N 2.052 122.458 120.300 0.177 0.000 2.089 186 Y HA -0.171 4.380 4.550 0.001 0.000 0.282 186 Y C 2.025 178.066 175.900 0.235 0.000 1.139 186 Y CA 2.057 60.285 58.100 0.215 0.000 1.123 186 Y CB -0.345 38.135 38.460 0.034 0.000 0.980 186 Y HN -0.012 nan 8.280 nan 0.000 0.493 187 E N 0.329 120.473 120.200 -0.094 0.000 2.331 187 E HA -0.232 4.118 4.350 0.001 0.000 0.199 187 E C 1.929 178.431 176.600 -0.163 0.000 1.008 187 E CA 0.939 57.220 56.400 -0.199 0.000 0.843 187 E CB -0.339 29.330 29.700 -0.053 0.000 0.761 187 E HN 0.457 nan 8.360 nan 0.000 0.507 188 R N 0.230 120.645 120.500 -0.142 0.000 2.328 188 R HA -0.011 4.329 4.340 0.001 0.000 0.206 188 R C -0.228 175.628 176.300 -0.739 0.000 0.990 188 R CA 0.362 56.255 56.100 -0.345 0.000 1.085 188 R CB 0.055 30.170 30.300 -0.308 0.000 0.998 188 R HN 0.176 nan 8.270 nan 0.000 0.484 189 H N -3.809 115.200 119.070 -0.102 0.000 2.933 189 H HA 0.300 4.857 4.556 0.001 0.000 0.310 189 H C -0.212 174.985 175.328 -0.219 0.000 1.351 189 H CA -0.904 55.040 56.048 -0.174 0.000 1.137 189 H CB 0.979 30.583 29.762 -0.263 0.000 1.853 189 H HN -0.197 nan 8.280 nan 0.000 0.539 190 N N -0.485 118.116 118.700 -0.165 0.000 2.297 190 N HA -0.004 4.737 4.740 0.001 0.000 0.247 190 N C -0.529 174.817 175.510 -0.273 0.000 1.138 190 N CA 0.561 53.500 53.050 -0.185 0.000 0.813 190 N CB 0.815 39.226 38.487 -0.127 0.000 1.496 190 N HN 0.498 nan 8.380 nan 0.000 0.480 191 S N 0.334 115.836 115.700 -0.329 0.000 2.457 191 S HA 0.518 4.988 4.470 0.001 0.000 0.289 191 S C -1.048 173.273 174.600 -0.465 0.000 1.163 191 S CA -0.471 57.556 58.200 -0.288 0.000 1.078 191 S CB 0.829 63.930 63.200 -0.165 0.000 0.987 191 S HN 0.135 nan 8.310 nan 0.000 0.482 192 Y N 1.214 121.384 120.300 -0.217 0.000 2.350 192 Y HA 0.559 5.110 4.550 0.001 0.000 0.338 192 Y C 0.444 176.442 175.900 0.164 0.000 0.961 192 Y CA -0.446 57.650 58.100 -0.005 0.000 1.100 192 Y CB 2.549 40.976 38.460 -0.055 0.000 1.179 192 Y HN 0.734 nan 8.280 nan 0.000 0.454 193 T N 2.569 117.324 114.554 0.335 0.000 2.912 193 T HA 0.348 4.699 4.350 0.001 0.000 0.299 193 T C -1.538 173.118 174.700 -0.074 0.000 1.052 193 T CA -0.568 61.614 62.100 0.136 0.000 0.996 193 T CB 1.363 70.252 68.868 0.034 0.000 1.070 193 T HN 0.683 nan 8.240 nan 0.000 0.465 194 c N 3.430 121.841 118.600 -0.315 0.000 2.322 194 c HA 0.594 5.164 4.570 0.001 0.000 0.324 194 c C -0.570 173.309 174.090 -0.352 0.000 1.249 194 c CA -0.411 55.515 56.329 -0.672 0.000 1.453 194 c CB -0.434 41.581 42.510 -0.826 0.000 2.145 194 c HN 0.912 nan 8.230 nan 0.000 0.466 195 E N 4.202 124.208 120.200 -0.323 0.000 2.186 195 E HA 0.477 4.827 4.350 0.001 0.000 0.255 195 E C -0.543 175.950 176.600 -0.178 0.000 0.881 195 E CA -0.189 56.097 56.400 -0.190 0.000 0.752 195 E CB 1.767 31.393 29.700 -0.124 0.000 1.176 195 E HN 0.819 nan 8.360 nan 0.000 0.421 196 A N 2.844 125.570 122.820 -0.158 0.000 2.362 196 A HA 0.360 4.681 4.320 0.001 0.000 0.276 196 A C 0.033 177.569 177.584 -0.080 0.000 1.153 196 A CA -0.174 51.779 52.037 -0.141 0.000 0.813 196 A CB 0.384 19.289 19.000 -0.159 0.000 1.081 196 A HN 0.431 nan 8.150 nan 0.000 0.507 197 T N 3.870 118.388 114.554 -0.061 0.000 2.821 197 T HA 0.398 4.748 4.350 0.001 0.000 0.307 197 T C -0.595 174.113 174.700 0.012 0.000 1.034 197 T CA -0.044 62.042 62.100 -0.023 0.000 0.953 197 T CB -0.142 68.710 68.868 -0.028 0.000 0.968 197 T HN 0.715 nan 8.240 nan 0.000 0.462 198 H N 2.297 121.316 119.070 -0.085 0.000 2.717 198 H HA 0.291 4.848 4.556 0.000 0.000 0.366 198 H C 0.988 176.296 175.328 -0.034 0.000 1.132 198 H CA -0.691 55.309 56.048 -0.081 0.000 1.180 198 H CB 1.800 31.492 29.762 -0.116 0.000 1.678 198 H HN 0.572 nan 8.280 nan 0.000 0.537 199 K N 1.812 121.913 120.400 -0.498 0.000 2.207 199 K HA -0.196 4.125 4.320 0.001 0.000 0.208 199 K C 1.116 177.641 176.600 -0.124 0.000 1.046 199 K CA 2.437 58.539 56.287 -0.308 0.000 0.929 199 K CB -0.116 32.154 32.500 -0.383 0.000 0.720 199 K HN 0.637 nan 8.250 nan 0.000 0.463 200 T N -2.157 112.397 114.554 0.001 0.000 3.163 200 T HA 0.043 4.393 4.350 0.001 0.000 0.260 200 T C 0.698 175.451 174.700 0.089 0.000 1.156 200 T CA 0.304 62.485 62.100 0.135 0.000 1.072 200 T CB 0.093 69.135 68.868 0.289 0.000 0.937 200 T HN 0.134 nan 8.240 nan 0.000 0.528 201 S N -1.417 114.317 115.700 0.056 0.000 2.570 201 S HA 0.501 4.972 4.470 0.001 0.000 0.270 201 S C 0.453 175.060 174.600 0.011 0.000 1.149 201 S CA -0.271 57.950 58.200 0.035 0.000 0.837 201 S CB 1.717 64.943 63.200 0.042 0.000 1.124 201 S HN 0.117 nan 8.310 nan 0.000 0.465 202 T N 1.087 115.645 114.554 0.007 0.000 3.014 202 T HA 0.336 4.686 4.350 0.001 0.000 0.250 202 T C -0.171 174.527 174.700 -0.003 0.000 1.060 202 T CA 0.322 62.422 62.100 -0.001 0.000 1.040 202 T CB -0.127 68.741 68.868 -0.000 0.000 0.971 202 T HN 0.501 nan 8.240 nan 0.000 0.497 203 S N 3.574 119.274 115.700 -0.000 0.000 2.552 203 S HA 0.573 5.044 4.470 0.001 0.000 0.314 203 S C -2.866 171.730 174.600 -0.008 0.000 1.099 203 S CA -1.257 56.940 58.200 -0.005 0.000 1.070 203 S CB 1.500 64.698 63.200 -0.004 0.000 0.998 203 S HN 0.207 nan 8.310 nan 0.000 0.474 204 P HA 0.077 nan 4.420 nan 0.000 0.263 204 P C -0.753 176.527 177.300 -0.034 0.000 1.175 204 P CA -0.233 62.850 63.100 -0.029 0.000 0.761 204 P CB 0.025 31.702 31.700 -0.039 0.000 0.794 205 I N 3.754 124.298 120.570 -0.043 0.000 2.311 205 I HA 0.074 4.244 4.170 0.001 0.000 0.297 205 I C 0.738 176.812 176.117 -0.072 0.000 1.131 205 I CA -0.120 61.151 61.300 -0.049 0.000 1.289 205 I CB 0.067 38.036 38.000 -0.052 0.000 1.446 205 I HN 0.069 nan 8.210 nan 0.000 0.524 206 V N 6.771 126.648 119.914 -0.060 0.000 2.617 206 V HA 0.636 4.756 4.120 0.001 0.000 0.298 206 V C -0.324 175.733 176.094 -0.062 0.000 1.048 206 V CA -0.469 61.788 62.300 -0.072 0.000 0.964 206 V CB 1.823 33.614 31.823 -0.054 0.000 1.004 206 V HN 0.724 nan 8.190 nan 0.000 0.466 207 K N 3.135 123.492 120.400 -0.073 0.000 2.535 207 K HA 0.705 5.025 4.320 0.001 0.000 0.250 207 K C -1.162 175.436 176.600 -0.003 0.000 0.948 207 K CA -0.191 56.067 56.287 -0.048 0.000 0.796 207 K CB 2.229 34.682 32.500 -0.079 0.000 1.216 207 K HN 0.867 nan 8.250 nan 0.000 0.432 208 S N 2.205 117.938 115.700 0.055 0.000 2.667 208 S HA 0.805 5.275 4.470 0.001 0.000 0.292 208 S C -1.389 173.362 174.600 0.253 0.000 1.126 208 S CA -0.911 57.370 58.200 0.136 0.000 0.881 208 S CB 1.032 64.269 63.200 0.062 0.000 1.132 208 S HN 0.521 nan 8.310 nan 0.000 0.492 209 F N -0.490 119.521 119.950 0.102 0.000 2.645 209 F HA 0.754 5.282 4.527 0.001 0.000 0.310 209 F C -1.747 174.143 175.800 0.151 0.000 1.102 209 F CA -0.923 57.142 58.000 0.109 0.000 0.952 209 F CB 1.060 40.124 39.000 0.107 0.000 1.326 209 F HN 0.489 nan 8.300 nan 0.000 0.456 210 N N 2.213 120.934 118.700 0.034 0.000 2.443 210 N HA 0.384 5.124 4.740 0.001 0.000 0.269 210 N C 0.420 175.938 175.510 0.013 0.000 0.985 210 N CA -0.869 52.136 53.050 -0.075 0.000 0.921 210 N CB 1.786 40.272 38.487 -0.002 0.000 1.195 210 N HN 0.574 nan 8.380 nan 0.000 0.492 211 R N 1.281 121.719 120.500 -0.102 0.000 2.343 211 R HA -0.224 4.117 4.340 0.001 0.000 0.264 211 R C -0.283 176.065 176.300 0.080 0.000 1.212 211 R CA 1.488 57.585 56.100 -0.005 0.000 1.037 211 R CB -0.334 29.883 30.300 -0.138 0.000 0.874 211 R HN 0.630 nan 8.270 nan 0.000 0.489 212 N N -0.582 118.158 118.700 0.068 0.000 2.299 212 N HA 0.100 4.841 4.740 0.001 0.000 0.246 212 N C -1.028 174.530 175.510 0.080 0.000 1.254 212 N CA -0.132 52.958 53.050 0.067 0.000 0.879 212 N CB 1.155 39.657 38.487 0.025 0.000 1.214 212 N HN 0.061 nan 8.380 nan 0.000 0.510 213 E N -0.331 119.939 120.200 0.116 0.000 2.378 213 E HA 0.629 4.979 4.350 0.001 0.000 0.265 213 E C -0.935 175.739 176.600 0.123 0.000 0.932 213 E CA -0.729 55.732 56.400 0.102 0.000 0.795 213 E CB 1.894 31.646 29.700 0.088 0.000 1.296 213 E HN 0.002 nan 8.360 nan 0.000 0.438 214 C N 0.000 119.351 119.300 0.085 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.059 59.018 0.068 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568