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 3ijo_1_E DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.295 56.287 0.014 0.000 0.838 4 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 5 T N 1.976 116.547 114.554 0.028 0.000 2.799 5 T HA 0.387 4.737 4.350 0.000 0.000 0.296 5 T C 0.400 175.113 174.700 0.023 0.000 0.947 5 T CA -0.285 61.846 62.100 0.050 0.000 1.141 5 T CB 0.492 69.382 68.868 0.038 0.000 0.891 5 T HN 0.553 nan 8.240 nan 0.000 0.533 6 V N 5.042 124.974 119.914 0.030 0.000 2.521 6 V HA 0.065 4.186 4.120 0.000 0.000 0.286 6 V C 0.553 176.656 176.094 0.015 0.000 1.034 6 V CA -0.411 61.837 62.300 -0.087 0.000 1.045 6 V CB 0.880 32.470 31.823 -0.389 0.000 0.974 6 V HN 0.655 nan 8.190 nan 0.000 0.480 7 V N 6.867 126.766 119.914 -0.026 0.000 2.372 7 V HA 0.171 4.291 4.120 0.000 0.000 0.261 7 V C 0.180 176.269 176.094 -0.009 0.000 1.055 7 V CA -0.229 62.073 62.300 0.004 0.000 0.930 7 V CB 1.238 33.053 31.823 -0.012 0.000 1.031 7 V HN 0.619 nan 8.190 nan 0.000 0.479 8 V N 4.558 124.498 119.914 0.043 0.000 2.383 8 V HA 0.291 4.411 4.120 0.000 0.000 0.275 8 V C 0.571 176.657 176.094 -0.013 0.000 1.036 8 V CA -0.123 62.186 62.300 0.015 0.000 0.889 8 V CB 1.609 33.477 31.823 0.074 0.000 0.985 8 V HN 0.878 nan 8.190 nan 0.000 0.459 9 T N 4.067 118.593 114.554 -0.047 0.000 2.837 9 T HA 0.586 4.936 4.350 0.000 0.000 0.285 9 T C -0.192 174.454 174.700 -0.090 0.000 0.984 9 T CA 0.094 62.154 62.100 -0.066 0.000 1.049 9 T CB 1.151 69.980 68.868 -0.065 0.000 0.947 9 T HN 0.942 nan 8.240 nan 0.000 0.472 10 T N 3.596 118.076 114.554 -0.124 0.000 2.671 10 T HA 0.689 5.039 4.350 0.000 0.000 0.300 10 T C -1.795 172.782 174.700 -0.204 0.000 1.238 10 T CA -0.658 61.348 62.100 -0.157 0.000 1.020 10 T CB 1.155 69.928 68.868 -0.157 0.000 1.503 10 T HN 0.665 nan 8.240 nan 0.000 0.497 11 I N 1.585 122.016 120.570 -0.232 0.000 2.656 11 I HA 0.512 4.682 4.170 0.000 0.000 0.292 11 I C -1.160 174.833 176.117 -0.206 0.000 1.144 11 I CA -1.221 59.923 61.300 -0.260 0.000 1.038 11 I CB 1.680 39.425 38.000 -0.426 0.000 1.244 11 I HN 0.592 nan 8.210 nan 0.000 0.420 12 L N 6.386 127.508 121.223 -0.168 0.000 2.485 12 L HA 0.262 4.603 4.340 0.000 0.000 0.279 12 L C -0.553 176.278 176.870 -0.064 0.000 1.124 12 L CA 0.529 55.300 54.840 -0.115 0.000 0.888 12 L CB -0.049 41.964 42.059 -0.077 0.000 1.217 12 L HN 0.490 nan 8.230 nan 0.000 0.464 13 E N 2.264 122.443 120.200 -0.035 0.000 2.367 13 E HA 0.233 4.584 4.350 0.000 0.000 0.292 13 E C -1.210 175.411 176.600 0.036 0.000 0.900 13 E CA -0.311 56.117 56.400 0.047 0.000 0.807 13 E CB 1.347 31.107 29.700 0.101 0.000 1.337 13 E HN 0.382 nan 8.360 nan 0.000 0.394 14 S N 5.702 121.359 115.700 -0.071 0.000 2.549 14 S HA 0.288 4.758 4.470 0.000 0.000 0.279 14 S C -1.916 172.258 174.600 -0.711 0.000 1.321 14 S CA -0.757 57.225 58.200 -0.363 0.000 1.054 14 S CB 0.894 63.927 63.200 -0.277 0.000 0.899 14 S HN 0.486 nan 8.310 nan 0.000 0.497 15 P HA 0.241 nan 4.420 nan 0.000 0.262 15 P C -0.199 176.538 177.300 -0.939 0.000 1.651 15 P CA -0.164 62.262 63.100 -1.123 0.000 1.119 15 P CB -0.067 30.808 31.700 -1.375 0.000 1.552 16 Y N -0.078 119.953 120.300 -0.449 0.000 2.153 16 Y HA 0.026 4.576 4.550 0.000 0.000 0.289 16 Y C 1.376 177.088 175.900 -0.314 0.000 1.127 16 Y CA 1.045 58.986 58.100 -0.264 0.000 1.131 16 Y CB -0.099 38.293 38.460 -0.114 0.000 0.995 16 Y HN -0.233 nan 8.280 nan 0.000 0.505 17 V N 1.288 121.128 119.914 -0.124 0.000 2.612 17 V HA 0.367 4.487 4.120 0.000 0.000 0.301 17 V C -0.706 175.297 176.094 -0.151 0.000 1.059 17 V CA -0.892 61.305 62.300 -0.173 0.000 0.886 17 V CB 1.716 33.426 31.823 -0.188 0.000 1.007 17 V HN 0.091 nan 8.190 nan 0.000 0.426 18 M N 4.509 124.041 119.600 -0.114 0.000 2.501 18 M HA 0.616 5.096 4.480 0.000 0.000 0.293 18 M C -0.804 175.527 176.300 0.052 0.000 1.192 18 M CA -0.730 54.540 55.300 -0.050 0.000 0.886 18 M CB 2.426 34.977 32.600 -0.082 0.000 1.710 18 M HN 0.342 nan 8.290 nan 0.000 0.457 19 M N 2.100 121.711 119.600 0.019 0.000 2.239 19 M HA 0.235 4.715 4.480 0.000 0.000 0.348 19 M C -0.056 176.197 176.300 -0.079 0.000 1.239 19 M CA 0.446 55.695 55.300 -0.084 0.000 1.114 19 M CB 0.207 32.607 32.600 -0.333 0.000 1.641 19 M HN 0.563 nan 8.290 nan 0.000 0.453 20 K N 1.653 122.011 120.400 -0.070 0.000 2.258 20 K HA -0.014 4.307 4.320 0.000 0.000 0.264 20 K C 0.902 177.536 176.600 0.057 0.000 1.007 20 K CA -0.179 56.118 56.287 0.018 0.000 0.941 20 K CB 0.842 33.361 32.500 0.032 0.000 0.966 20 K HN 0.372 nan 8.250 nan 0.000 0.480 21 K N 1.994 122.442 120.400 0.080 0.000 2.020 21 K HA -0.217 4.103 4.320 0.000 0.000 0.212 21 K C 1.461 178.140 176.600 0.132 0.000 1.050 21 K CA 2.320 58.665 56.287 0.097 0.000 0.929 21 K CB -0.136 32.407 32.500 0.071 0.000 0.714 21 K HN 0.647 nan 8.250 nan 0.000 0.443 22 N N -0.718 118.042 118.700 0.101 0.000 2.409 22 N HA -0.150 4.590 4.740 0.000 0.000 0.179 22 N C 1.225 176.784 175.510 0.082 0.000 1.032 22 N CA 1.402 54.491 53.050 0.065 0.000 0.898 22 N CB -0.548 37.963 38.487 0.041 0.000 0.971 22 N HN 0.389 nan 8.380 nan 0.000 0.441 23 H N 1.113 120.172 119.070 -0.019 0.000 1.586 23 H HA -0.308 4.248 4.556 0.000 0.000 0.090 23 H C -0.041 175.262 175.328 -0.042 0.000 0.625 23 H CA 2.510 58.535 56.048 -0.037 0.000 1.891 23 H CB -1.286 28.465 29.762 -0.019 0.000 2.243 23 H HN 0.338 nan 8.280 nan 0.000 0.959 24 E N 0.784 120.837 120.200 -0.244 0.000 2.346 24 E HA 0.453 4.804 4.350 0.000 0.000 0.317 24 E C 0.822 177.338 176.600 -0.139 0.000 1.404 24 E CA 0.908 57.113 56.400 -0.325 0.000 1.534 24 E CB -1.038 28.503 29.700 -0.266 0.000 1.309 24 E HN 0.678 nan 8.360 nan 0.000 0.499 25 M N 0.746 120.292 119.600 -0.090 0.000 3.789 25 M HA 0.151 4.631 4.480 0.000 0.000 0.553 25 M C -0.756 175.524 176.300 -0.033 0.000 1.683 25 M CA 0.006 55.276 55.300 -0.050 0.000 0.882 25 M CB -0.517 32.063 32.600 -0.033 0.000 2.218 25 M HN 0.094 nan 8.290 nan 0.000 0.785 26 L N 1.097 122.304 121.223 -0.028 0.000 2.303 26 L HA 0.940 5.280 4.340 0.000 0.000 0.266 26 L C 0.151 176.992 176.870 -0.048 0.000 1.011 26 L CA -1.088 53.732 54.840 -0.033 0.000 0.818 26 L CB 1.948 43.987 42.059 -0.033 0.000 1.326 26 L HN 0.609 nan 8.230 nan 0.000 0.435 27 E N -0.354 119.813 120.200 -0.056 0.000 2.392 27 E HA 0.700 5.050 4.350 0.000 0.000 0.269 27 E C -0.008 176.550 176.600 -0.070 0.000 0.924 27 E CA -0.596 55.769 56.400 -0.058 0.000 0.784 27 E CB 2.009 31.687 29.700 -0.037 0.000 1.292 27 E HN 0.734 nan 8.360 nan 0.000 0.447 28 G N 2.048 110.814 108.800 -0.057 0.000 2.578 28 G HA2 -0.381 3.579 3.960 0.000 0.000 0.275 28 G HA3 -0.381 3.579 3.960 0.000 0.000 0.275 28 G C 0.434 175.310 174.900 -0.040 0.000 1.271 28 G CA 0.414 45.494 45.100 -0.034 0.000 0.941 28 G HN 0.654 nan 8.290 nan 0.000 0.564 29 N N 0.549 119.250 118.700 0.002 0.000 2.258 29 N HA -0.083 4.657 4.740 0.000 0.000 0.187 29 N C 1.893 177.424 175.510 0.035 0.000 1.012 29 N CA 1.591 54.697 53.050 0.092 0.000 0.870 29 N CB -0.320 38.176 38.487 0.015 0.000 0.977 29 N HN 0.641 nan 8.380 nan 0.000 0.434 30 E N 1.047 121.222 120.200 -0.043 0.000 2.333 30 E HA -0.050 4.300 4.350 0.000 0.000 0.198 30 E C 1.520 178.050 176.600 -0.117 0.000 1.007 30 E CA 0.625 56.997 56.400 -0.047 0.000 0.845 30 E CB 0.007 29.682 29.700 -0.041 0.000 0.766 30 E HN 0.311 nan 8.360 nan 0.000 0.507 31 R N -1.079 119.235 120.500 -0.309 0.000 2.189 31 R HA -0.046 4.294 4.340 0.000 0.000 0.223 31 R C -0.089 175.920 176.300 -0.484 0.000 1.092 31 R CA 0.625 56.435 56.100 -0.482 0.000 0.989 31 R CB 0.041 29.855 30.300 -0.810 0.000 0.876 31 R HN 0.136 nan 8.270 nan 0.000 0.457 32 Y N 0.212 120.511 120.300 -0.002 0.000 2.509 32 Y HA 0.319 4.869 4.550 0.000 0.000 0.341 32 Y C 0.118 176.014 175.900 -0.005 0.000 1.038 32 Y CA -1.619 56.465 58.100 -0.027 0.000 1.089 32 Y CB 1.313 39.754 38.460 -0.032 0.000 1.241 32 Y HN -0.014 nan 8.280 nan 0.000 0.468 33 E N 0.275 120.554 120.200 0.132 0.000 2.429 33 E HA 0.851 5.201 4.350 0.000 0.000 0.276 33 E C -0.705 175.749 176.600 -0.244 0.000 0.953 33 E CA -1.236 55.205 56.400 0.069 0.000 0.787 33 E CB 2.746 32.574 29.700 0.214 0.000 1.307 33 E HN 0.904 nan 8.360 nan 0.000 0.458 34 G N 0.000 108.413 108.800 -0.646 0.000 2.351 34 G HA2 -0.138 3.822 3.960 0.000 0.000 0.353 34 G HA3 -0.138 3.822 3.960 0.000 0.000 0.353 34 G C -0.540 173.609 174.900 -1.252 0.000 1.358 34 G CA -0.324 43.823 45.100 -1.588 0.000 0.995 34 G HN 0.668 nan 8.290 nan 0.000 0.611 35 Y N -0.131 119.254 120.300 -1.526 0.000 2.081 35 Y HA -0.214 4.337 4.550 0.000 0.000 0.280 35 Y C 3.042 178.843 175.900 -0.165 0.000 1.163 35 Y CA 3.263 61.034 58.100 -0.549 0.000 1.135 35 Y CB -0.347 38.039 38.460 -0.123 0.000 0.970 35 Y HN 0.570 nan 8.280 nan 0.000 0.498 36 C N -0.924 118.460 119.300 0.140 0.000 2.432 36 C HA -0.098 4.362 4.460 0.000 0.000 0.280 36 C C 2.727 177.670 174.990 -0.078 0.000 1.353 36 C CA 0.812 59.871 59.018 0.069 0.000 1.766 36 C CB -1.113 26.702 27.740 0.125 0.000 1.924 36 C HN 0.545 nan 8.230 nan 0.000 0.509 37 V N 1.211 121.067 119.914 -0.097 0.000 2.295 37 V HA -0.205 3.915 4.120 0.000 0.000 0.246 37 V C 2.132 178.224 176.094 -0.003 0.000 1.049 37 V CA 2.229 64.513 62.300 -0.026 0.000 1.024 37 V CB -0.659 31.164 31.823 -0.000 0.000 0.648 37 V HN 0.453 nan 8.190 nan 0.000 0.447 38 D N -0.149 120.237 120.400 -0.022 0.000 2.117 38 D HA -0.131 4.509 4.640 0.000 0.000 0.197 38 D C 1.953 178.192 176.300 -0.101 0.000 0.987 38 D CA 1.044 55.049 54.000 0.008 0.000 0.829 38 D CB -0.304 40.563 40.800 0.111 0.000 0.961 38 D HN 0.330 nan 8.370 nan 0.000 0.460 39 L N 0.967 122.053 121.223 -0.228 0.000 2.046 39 L HA -0.065 4.275 4.340 0.000 0.000 0.208 39 L C 2.098 178.839 176.870 -0.214 0.000 1.077 39 L CA 1.715 56.390 54.840 -0.275 0.000 0.747 39 L CB -0.853 40.970 42.059 -0.393 0.000 0.896 39 L HN -0.029 nan 8.230 nan 0.000 0.432 40 A N -0.382 122.317 122.820 -0.201 0.000 1.883 40 A HA -0.147 4.173 4.320 0.000 0.000 0.217 40 A C 2.481 179.846 177.584 -0.366 0.000 1.186 40 A CA 2.063 53.923 52.037 -0.293 0.000 0.624 40 A CB -1.272 17.561 19.000 -0.279 0.000 0.822 40 A HN 0.589 nan 8.150 nan 0.000 0.444 41 A N -0.470 122.266 122.820 -0.140 0.000 1.865 41 A HA -0.204 4.116 4.320 0.000 0.000 0.217 41 A C 1.989 179.534 177.584 -0.065 0.000 1.191 41 A CA 1.826 53.863 52.037 -0.000 0.000 0.623 41 A CB -0.535 18.528 19.000 0.104 0.000 0.826 41 A HN 0.497 nan 8.150 nan 0.000 0.444 42 E N -0.151 120.017 120.200 -0.052 0.000 2.058 42 E HA -0.165 4.185 4.350 0.000 0.000 0.194 42 E C 2.103 178.717 176.600 0.023 0.000 0.997 42 E CA 1.115 57.528 56.400 0.022 0.000 0.801 42 E CB -0.394 29.298 29.700 -0.013 0.000 0.746 42 E HN 0.584 nan 8.360 nan 0.000 0.450 43 I N 0.942 121.434 120.570 -0.131 0.000 2.208 43 I HA -0.230 3.940 4.170 0.000 0.000 0.245 43 I C 2.405 178.313 176.117 -0.347 0.000 1.097 43 I CA 1.185 62.389 61.300 -0.161 0.000 1.363 43 I CB -1.267 36.650 38.000 -0.138 0.000 1.051 43 I HN -0.038 nan 8.210 nan 0.000 0.413 44 A N 0.445 122.906 122.820 -0.598 0.000 1.968 44 A HA -0.198 4.122 4.320 0.000 0.000 0.217 44 A C 2.453 179.659 177.584 -0.629 0.000 1.169 44 A CA 1.351 52.666 52.037 -1.203 0.000 0.638 44 A CB -0.432 18.019 19.000 -0.914 0.000 0.812 44 A HN 0.369 nan 8.150 nan 0.000 0.446 45 K N -0.731 119.499 120.400 -0.284 0.000 2.002 45 K HA -0.194 4.126 4.320 0.000 0.000 0.209 45 K C 1.842 178.312 176.600 -0.216 0.000 1.048 45 K CA 1.614 57.783 56.287 -0.196 0.000 0.930 45 K CB -0.386 32.028 32.500 -0.143 0.000 0.714 45 K HN 0.678 nan 8.250 nan 0.000 0.438 46 H N -0.923 118.044 119.070 -0.172 0.000 2.495 46 H HA -0.040 4.516 4.556 0.000 0.000 0.287 46 H C 1.907 177.177 175.328 -0.097 0.000 1.033 46 H CA 1.131 57.115 56.048 -0.107 0.000 1.307 46 H CB 0.190 29.906 29.762 -0.078 0.000 1.401 46 H HN 0.330 nan 8.280 nan 0.000 0.555 47 C N -0.111 119.155 119.300 -0.057 0.000 2.799 47 C HA 0.242 4.702 4.460 0.000 0.000 0.267 47 C C 1.626 176.615 174.990 -0.002 0.000 1.257 47 C CA 0.500 59.520 59.018 0.004 0.000 1.702 47 C CB -0.468 27.343 27.740 0.119 0.000 1.934 47 C HN 0.777 nan 8.230 nan 0.000 0.594 48 G N 1.988 110.711 108.800 -0.129 0.000 2.314 48 G HA2 -0.238 3.722 3.960 0.000 0.000 0.292 48 G HA3 -0.238 3.722 3.960 0.000 0.000 0.292 48 G C -0.323 174.604 174.900 0.045 0.000 1.059 48 G CA 0.605 45.669 45.100 -0.060 0.000 0.982 48 G HN 0.720 nan 8.290 nan 0.000 0.505 49 F N -2.246 117.736 119.950 0.054 0.000 2.593 49 F HA 0.977 5.504 4.527 0.000 0.000 0.320 49 F C -0.067 175.820 175.800 0.145 0.000 1.060 49 F CA -1.703 56.342 58.000 0.075 0.000 0.940 49 F CB 0.844 39.879 39.000 0.059 0.000 1.268 49 F HN 0.384 nan 8.300 nan 0.000 0.475 50 K N 0.930 121.597 120.400 0.445 0.000 2.098 50 K HA 0.789 5.110 4.320 0.000 0.000 0.258 50 K C -1.728 175.170 176.600 0.496 0.000 0.973 50 K CA -0.106 56.392 56.287 0.351 0.000 0.898 50 K CB 0.997 33.581 32.500 0.140 0.000 1.057 50 K HN 1.128 nan 8.250 nan 0.000 0.447 51 Y N -1.957 118.466 120.300 0.204 0.000 2.638 51 Y HA 0.682 5.232 4.550 0.000 0.000 0.335 51 Y C -0.660 175.301 175.900 0.101 0.000 1.155 51 Y CA -1.496 56.709 58.100 0.175 0.000 1.046 51 Y CB 1.698 40.334 38.460 0.294 0.000 1.303 51 Y HN 0.589 nan 8.280 nan 0.000 0.460 52 K N 2.915 123.414 120.400 0.164 0.000 2.463 52 K HA 0.559 4.879 4.320 0.000 0.000 0.255 52 K C -1.739 174.964 176.600 0.172 0.000 0.942 52 K CA -0.637 55.698 56.287 0.080 0.000 0.814 52 K CB 1.135 33.661 32.500 0.044 0.000 1.122 52 K HN 0.880 nan 8.250 nan 0.000 0.425 53 L N 3.990 125.329 121.223 0.194 0.000 2.410 53 L HA 0.220 4.560 4.340 0.000 0.000 0.273 53 L C 0.355 177.271 176.870 0.077 0.000 1.144 53 L CA -0.134 54.793 54.840 0.145 0.000 0.863 53 L CB 0.795 42.944 42.059 0.150 0.000 1.140 53 L HN 0.714 nan 8.230 nan 0.000 0.463 54 T N 0.898 115.456 114.554 0.006 0.000 2.824 54 T HA 0.556 4.907 4.350 0.000 0.000 0.282 54 T C -0.268 174.382 174.700 -0.084 0.000 0.993 54 T CA -0.890 61.204 62.100 -0.009 0.000 0.967 54 T CB 1.616 70.487 68.868 0.005 0.000 0.960 54 T HN 0.132 nan 8.240 nan 0.000 0.441 55 I N 3.670 124.185 120.570 -0.092 0.000 2.416 55 I HA 0.174 4.345 4.170 0.000 0.000 0.288 55 I C 1.081 177.149 176.117 -0.081 0.000 1.051 55 I CA -1.202 60.019 61.300 -0.131 0.000 1.375 55 I CB 0.846 38.774 38.000 -0.120 0.000 1.407 55 I HN 0.663 nan 8.210 nan 0.000 0.516 56 V N 7.857 127.710 119.914 -0.101 0.000 2.681 56 V HA 0.025 4.145 4.120 0.000 0.000 0.306 56 V C 1.634 177.698 176.094 -0.049 0.000 1.077 56 V CA 0.979 63.234 62.300 -0.075 0.000 1.224 56 V CB 0.958 32.720 31.823 -0.101 0.000 0.879 56 V HN 1.031 nan 8.190 nan 0.000 0.494 57 G N 4.959 113.745 108.800 -0.023 0.000 2.446 57 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 57 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 57 G C 0.898 175.793 174.900 -0.008 0.000 1.168 57 G CA 0.956 46.050 45.100 -0.009 0.000 0.771 57 G HN 1.022 nan 8.290 nan 0.000 0.551 58 D N -0.738 119.659 120.400 -0.005 0.000 2.339 58 D HA 0.235 4.875 4.640 0.000 0.000 0.217 58 D C 1.648 177.943 176.300 -0.008 0.000 1.050 58 D CA 0.514 54.516 54.000 0.002 0.000 0.856 58 D CB -0.593 40.219 40.800 0.019 0.000 0.922 58 D HN 0.548 nan 8.370 nan 0.000 0.518 59 G N 0.203 108.980 108.800 -0.039 0.000 2.179 59 G HA2 -0.314 3.647 3.960 0.000 0.000 0.257 59 G HA3 -0.314 3.647 3.960 0.000 0.000 0.257 59 G C 0.041 174.890 174.900 -0.085 0.000 1.010 59 G CA 0.453 45.514 45.100 -0.065 0.000 0.736 59 G HN 0.497 nan 8.290 nan 0.000 0.513 60 K N -1.719 118.634 120.400 -0.078 0.000 2.340 60 K HA 0.589 4.909 4.320 0.000 0.000 0.244 60 K C 0.536 177.079 176.600 -0.094 0.000 0.973 60 K CA -1.077 55.194 56.287 -0.026 0.000 0.828 60 K CB 1.275 33.815 32.500 0.066 0.000 1.226 60 K HN -0.007 nan 8.250 nan 0.000 0.437 61 Y N 0.521 120.850 120.300 0.048 0.000 2.206 61 Y HA 0.066 4.617 4.550 0.000 0.000 0.292 61 Y C 1.152 177.102 175.900 0.083 0.000 1.123 61 Y CA 1.167 59.293 58.100 0.044 0.000 1.142 61 Y CB 0.513 38.998 38.460 0.041 0.000 1.006 61 Y HN 0.814 nan 8.280 nan 0.000 0.518 62 G N -0.747 108.226 108.800 0.288 0.000 2.350 62 G HA2 0.477 4.437 3.960 0.000 0.000 0.274 62 G HA3 0.477 4.437 3.960 0.000 0.000 0.274 62 G C -1.700 173.427 174.900 0.378 0.000 1.621 62 G CA -0.541 44.743 45.100 0.306 0.000 0.935 62 G HN 0.465 nan 8.290 nan 0.000 0.694 63 A N 2.204 125.227 122.820 0.338 0.000 2.609 63 A HA 0.934 5.254 4.320 0.000 0.000 0.291 63 A C -0.354 177.122 177.584 -0.180 0.000 1.096 63 A CA -0.738 51.395 52.037 0.161 0.000 0.684 63 A CB 1.810 20.845 19.000 0.058 0.000 1.282 63 A HN 1.112 nan 8.150 nan 0.000 0.412 64 R N 1.425 121.514 120.500 -0.685 0.000 2.229 64 R HA 0.191 4.531 4.340 0.000 0.000 0.328 64 R C -1.029 175.022 176.300 -0.415 0.000 1.009 64 R CA -0.447 55.110 56.100 -0.906 0.000 0.864 64 R CB 0.719 30.142 30.300 -1.462 0.000 1.085 64 R HN 0.860 nan 8.270 nan 0.000 0.453 65 D N 3.775 124.012 120.400 -0.271 0.000 2.389 65 D HA -0.004 4.636 4.640 0.000 0.000 0.263 65 D C -0.615 175.592 176.300 -0.154 0.000 1.255 65 D CA 0.203 54.110 54.000 -0.155 0.000 0.914 65 D CB 0.694 41.436 40.800 -0.096 0.000 1.116 65 D HN 0.580 nan 8.370 nan 0.000 0.502 66 A N 3.397 126.142 122.820 -0.125 0.000 2.477 66 A HA 0.462 4.782 4.320 0.000 0.000 0.246 66 A C 1.134 178.680 177.584 -0.064 0.000 1.078 66 A CA 0.959 52.941 52.037 -0.093 0.000 0.770 66 A CB 0.197 19.157 19.000 -0.067 0.000 1.011 66 A HN 0.921 nan 8.150 nan 0.000 0.494 67 D N 0.173 120.541 120.400 -0.052 0.000 2.732 67 D HA -0.221 4.419 4.640 0.000 0.000 0.245 67 D C 1.400 177.677 176.300 -0.037 0.000 0.855 67 D CA 1.616 55.594 54.000 -0.036 0.000 1.838 67 D CB -1.718 nan 40.800 nan 0.000 1.321 67 D HN 0.960 nan 8.370 nan 0.000 0.656 68 T N -0.857 113.668 114.554 -0.047 0.000 3.040 68 T HA 0.220 4.570 4.350 0.000 0.000 0.252 68 T C 0.898 175.573 174.700 -0.043 0.000 1.064 68 T CA 1.805 63.882 62.100 -0.039 0.000 1.110 68 T CB -0.102 68.743 68.868 -0.038 0.000 0.921 68 T HN 0.672 nan 8.240 nan 0.000 0.480 69 K N 0.492 120.841 120.400 -0.085 0.000 3.446 69 K HA -0.130 4.190 4.320 0.000 0.000 0.312 69 K C -0.176 176.365 176.600 -0.098 0.000 1.329 69 K CA 0.422 56.637 56.287 -0.119 0.000 0.935 69 K CB -2.479 29.991 32.500 -0.049 0.000 1.281 69 K HN 0.470 nan 8.250 nan 0.000 0.457 70 I N 0.641 121.181 120.570 -0.049 0.000 2.428 70 I HA 0.126 4.296 4.170 0.000 0.000 0.289 70 I C 0.717 176.871 176.117 0.062 0.000 1.019 70 I CA -0.562 60.799 61.300 0.102 0.000 1.351 70 I CB 0.386 38.414 38.000 0.046 0.000 1.412 70 I HN -0.043 nan 8.210 nan 0.000 0.513 71 W N 6.236 127.708 121.300 0.287 0.000 2.272 71 W HA 0.192 4.852 4.660 0.000 0.000 0.318 71 W C 0.510 177.157 176.519 0.214 0.000 1.255 71 W CA -0.184 57.269 57.345 0.181 0.000 1.200 71 W CB 0.469 29.963 29.460 0.056 0.000 1.170 71 W HN 0.519 nan 8.180 nan 0.000 0.549 72 N N 1.617 120.525 118.700 0.346 0.000 2.671 72 N HA 0.777 5.517 4.740 0.000 0.000 0.303 72 N C 0.550 176.194 175.510 0.223 0.000 1.277 72 N CA 0.101 53.293 53.050 0.236 0.000 0.933 72 N CB 0.116 38.683 38.487 0.134 0.000 1.190 72 N HN 0.706 nan 8.380 nan 0.000 0.600 73 G N -0.765 108.117 108.800 0.136 0.000 2.598 73 G HA2 -0.291 3.670 3.960 0.000 0.000 0.244 73 G HA3 -0.291 3.670 3.960 0.000 0.000 0.244 73 G C 0.623 175.555 174.900 0.053 0.000 1.302 73 G CA 0.399 45.549 45.100 0.084 0.000 0.903 73 G HN 0.651 nan 8.290 nan 0.000 0.575 74 M N -0.368 119.235 119.600 0.005 0.000 2.279 74 M HA -0.077 4.403 4.480 0.000 0.000 0.264 74 M C 2.726 179.003 176.300 -0.038 0.000 1.062 74 M CA 1.777 57.058 55.300 -0.031 0.000 1.099 74 M CB -0.437 32.126 32.600 -0.061 0.000 1.394 74 M HN 0.377 nan 8.290 nan 0.000 0.426 75 V N 0.136 120.046 119.914 -0.007 0.000 2.295 75 V HA -0.189 3.931 4.120 0.000 0.000 0.246 75 V C 2.591 178.600 176.094 -0.142 0.000 1.049 75 V CA 2.235 64.461 62.300 -0.124 0.000 1.024 75 V CB -1.583 30.164 31.823 -0.126 0.000 0.648 75 V HN 0.603 nan 8.190 nan 0.000 0.447 76 G N -0.563 108.278 108.800 0.068 0.000 2.442 76 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 76 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 76 G C 1.443 176.405 174.900 0.102 0.000 1.141 76 G CA 0.879 46.078 45.100 0.165 0.000 0.763 76 G HN 0.582 nan 8.290 nan 0.000 0.554 77 E N -0.021 120.213 120.200 0.056 0.000 2.153 77 E HA -0.050 4.300 4.350 0.000 0.000 0.194 77 E C 2.541 179.116 176.600 -0.042 0.000 0.988 77 E CA 0.514 56.933 56.400 0.030 0.000 0.811 77 E CB -0.129 29.572 29.700 0.003 0.000 0.746 77 E HN 0.448 nan 8.360 nan 0.000 0.466 78 L N 0.195 121.344 121.223 -0.124 0.000 2.068 78 L HA -0.114 4.226 4.340 0.000 0.000 0.204 78 L C 2.497 179.227 176.870 -0.232 0.000 1.076 78 L CA 0.507 55.240 54.840 -0.179 0.000 0.753 78 L CB -0.408 41.510 42.059 -0.236 0.000 0.910 78 L HN -0.013 nan 8.230 nan 0.000 0.439 79 V N -0.848 118.847 119.914 -0.366 0.000 2.332 79 V HA -0.295 3.826 4.120 0.000 0.000 0.248 79 V C 1.903 177.705 176.094 -0.487 0.000 1.055 79 V CA 1.810 63.792 62.300 -0.530 0.000 1.038 79 V CB -0.623 30.706 31.823 -0.823 0.000 0.651 79 V HN 0.367 nan 8.190 nan 0.000 0.450 80 Y N 0.077 120.362 120.300 -0.025 0.000 2.466 80 Y HA 0.459 5.009 4.550 0.000 0.000 0.272 80 Y C 1.837 177.725 175.900 -0.019 0.000 1.169 80 Y CA 0.131 58.227 58.100 -0.005 0.000 1.285 80 Y CB -0.153 38.318 38.460 0.018 0.000 1.078 80 Y HN 0.305 nan 8.280 nan 0.000 0.523 81 G N -0.017 108.807 108.800 0.040 0.000 2.132 81 G HA2 -0.260 3.700 3.960 0.000 0.000 0.234 81 G HA3 -0.260 3.700 3.960 0.000 0.000 0.234 81 G C 1.201 176.109 174.900 0.014 0.000 0.989 81 G CA 0.296 45.403 45.100 0.011 0.000 0.676 81 G HN 0.230 nan 8.290 nan 0.000 0.522 82 K N -0.238 120.178 120.400 0.027 0.000 2.361 82 K HA 0.548 4.868 4.320 0.000 0.000 0.196 82 K C 1.086 177.681 176.600 -0.008 0.000 1.039 82 K CA 1.164 57.462 56.287 0.018 0.000 1.001 82 K CB 0.471 32.994 32.500 0.037 0.000 0.795 82 K HN 1.214 nan 8.250 nan 0.000 0.495 83 A N 0.653 123.455 122.820 -0.030 0.000 2.539 83 A HA 0.433 4.754 4.320 0.000 0.000 0.296 83 A C -0.478 177.059 177.584 -0.078 0.000 1.073 83 A CA -0.655 51.352 52.037 -0.050 0.000 0.700 83 A CB 1.251 20.218 19.000 -0.054 0.000 1.296 83 A HN -0.083 nan 8.150 nan 0.000 0.405 84 D N -0.004 120.340 120.400 -0.092 0.000 2.327 84 D HA 0.208 4.848 4.640 0.000 0.000 0.205 84 D C 0.060 176.272 176.300 -0.147 0.000 0.989 84 D CA 1.233 55.157 54.000 -0.126 0.000 0.873 84 D CB 0.758 41.466 40.800 -0.153 0.000 0.955 84 D HN 0.489 nan 8.370 nan 0.000 0.515 85 I N -0.360 120.131 120.570 -0.131 0.000 2.828 85 I HA 0.408 4.578 4.170 0.000 0.000 0.295 85 I C -2.085 173.972 176.117 -0.100 0.000 1.459 85 I CA -0.759 60.465 61.300 -0.128 0.000 1.015 85 I CB 2.077 39.993 38.000 -0.141 0.000 1.345 85 I HN -0.202 nan 8.210 nan 0.000 0.449 86 A N 7.788 130.551 122.820 -0.096 0.000 2.318 86 A HA 0.818 5.138 4.320 0.000 0.000 0.317 86 A C -1.087 176.476 177.584 -0.035 0.000 1.159 86 A CA -0.431 51.563 52.037 -0.071 0.000 0.799 86 A CB 0.740 19.693 19.000 -0.078 0.000 1.194 86 A HN 0.556 nan 8.150 nan 0.000 0.479 87 I N 2.433 122.977 120.570 -0.045 0.000 2.437 87 I HA 0.621 4.791 4.170 0.000 0.000 0.279 87 I C 0.199 176.293 176.117 -0.039 0.000 1.028 87 I CA 0.046 61.316 61.300 -0.050 0.000 1.142 87 I CB 1.264 39.203 38.000 -0.102 0.000 1.266 87 I HN 0.817 nan 8.210 nan 0.000 0.461 88 A N 7.456 130.293 122.820 0.029 0.000 2.515 88 A HA 0.663 4.983 4.320 0.000 0.000 0.292 88 A C -2.806 174.740 177.584 -0.062 0.000 1.065 88 A CA -0.907 51.112 52.037 -0.031 0.000 0.641 88 A CB 1.190 20.139 19.000 -0.084 0.000 1.306 88 A HN 0.351 nan 8.150 nan 0.000 0.441 89 P HA 0.248 nan 4.420 nan 0.000 0.231 89 P C -0.735 176.076 177.300 -0.814 0.000 1.756 89 P CA 0.269 62.560 63.100 -1.349 0.000 0.990 89 P CB -0.498 30.189 31.700 -1.689 0.000 1.973 90 L N 1.787 122.872 121.223 -0.231 0.000 2.257 90 L HA 0.323 4.663 4.340 0.000 0.000 0.290 90 L C 0.095 177.071 176.870 0.176 0.000 1.044 90 L CA 0.047 54.952 54.840 0.109 0.000 0.810 90 L CB 0.840 43.052 42.059 0.255 0.000 1.193 90 L HN -0.078 nan 8.230 nan 0.000 0.425 91 T N 6.328 120.950 114.554 0.114 0.000 2.870 91 T HA 0.325 4.675 4.350 0.000 0.000 0.300 91 T C 0.512 175.065 174.700 -0.244 0.000 0.989 91 T CA 0.067 62.177 62.100 0.017 0.000 1.139 91 T CB 0.022 68.866 68.868 -0.039 0.000 0.920 91 T HN 0.400 nan 8.240 nan 0.000 0.537 92 I N 4.393 124.652 120.570 -0.520 0.000 2.517 92 I HA 0.211 4.381 4.170 0.000 0.000 0.285 92 I C 1.161 176.989 176.117 -0.481 0.000 1.106 92 I CA 0.063 60.775 61.300 -0.980 0.000 1.402 92 I CB 0.224 37.720 38.000 -0.839 0.000 1.399 92 I HN 0.720 nan 8.210 nan 0.000 0.535 93 T N 2.773 117.121 114.554 -0.343 0.000 2.901 93 T HA 0.354 4.704 4.350 0.000 0.000 0.293 93 T C 0.445 175.126 174.700 -0.033 0.000 1.084 93 T CA -0.887 61.142 62.100 -0.118 0.000 1.008 93 T CB 1.672 70.529 68.868 -0.018 0.000 1.170 93 T HN 0.351 nan 8.240 nan 0.000 0.509 94 L N 2.238 123.458 121.223 -0.005 0.000 2.005 94 L HA 0.026 4.366 4.340 0.000 0.000 0.207 94 L C 2.717 179.633 176.870 0.077 0.000 1.072 94 L CA 2.519 57.374 54.840 0.026 0.000 0.744 94 L CB -0.965 41.101 42.059 0.013 0.000 0.895 94 L HN 0.788 nan 8.230 nan 0.000 0.433 95 V N -2.429 117.552 119.914 0.112 0.000 2.594 95 V HA -0.211 3.909 4.120 0.000 0.000 0.253 95 V C 2.556 178.792 176.094 0.238 0.000 1.069 95 V CA 1.809 64.231 62.300 0.203 0.000 1.082 95 V CB -1.019 30.956 31.823 0.254 0.000 0.680 95 V HN 0.468 nan 8.190 nan 0.000 0.469 96 R N 0.404 121.008 120.500 0.174 0.000 2.062 96 R HA -0.064 4.276 4.340 0.000 0.000 0.229 96 R C 2.438 178.777 176.300 0.066 0.000 1.128 96 R CA 1.542 57.667 56.100 0.041 0.000 0.960 96 R CB -0.397 30.038 30.300 0.225 0.000 0.855 96 R HN 0.602 nan 8.270 nan 0.000 0.432 97 E N 1.306 121.632 120.200 0.210 0.000 2.209 97 E HA -0.204 4.147 4.350 0.000 0.000 0.196 97 E C 1.273 177.904 176.600 0.051 0.000 0.993 97 E CA 1.337 57.853 56.400 0.193 0.000 0.819 97 E CB 0.095 29.896 29.700 0.169 0.000 0.745 97 E HN 0.328 nan 8.360 nan 0.000 0.477 98 E N -0.869 119.355 120.200 0.039 0.000 2.268 98 E HA -0.121 4.229 4.350 0.000 0.000 0.195 98 E C 1.769 178.351 176.600 -0.030 0.000 0.995 98 E CA 1.272 57.687 56.400 0.024 0.000 0.836 98 E CB 0.285 30.027 29.700 0.070 0.000 0.763 98 E HN 0.404 nan 8.360 nan 0.000 0.491 99 V N -1.808 118.032 119.914 -0.124 0.000 3.572 99 V HA 0.270 4.390 4.120 0.000 0.000 0.260 99 V C 0.711 176.620 176.094 -0.307 0.000 1.324 99 V CA -0.332 61.829 62.300 -0.232 0.000 1.068 99 V CB -0.173 31.414 31.823 -0.394 0.000 0.837 99 V HN 0.117 nan 8.190 nan 0.000 0.450 100 I N -2.381 117.998 120.570 -0.319 0.000 3.145 100 I HA 0.753 4.923 4.170 0.000 0.000 0.313 100 I C -1.510 174.426 176.117 -0.302 0.000 1.122 100 I CA -0.807 60.276 61.300 -0.362 0.000 0.987 100 I CB 2.197 39.884 38.000 -0.521 0.000 1.236 100 I HN -0.172 nan 8.210 nan 0.000 0.453 101 D N 1.876 122.087 120.400 -0.315 0.000 2.163 101 D HA 0.556 5.197 4.640 0.000 0.000 0.248 101 D C -1.288 174.811 176.300 -0.335 0.000 1.035 101 D CA 0.232 54.112 54.000 -0.200 0.000 0.872 101 D CB 1.895 42.626 40.800 -0.115 0.000 1.183 101 D HN 0.299 nan 8.370 nan 0.000 0.445 102 F N 0.486 120.419 119.950 -0.028 0.000 2.508 102 F HA 0.246 4.773 4.527 0.000 0.000 0.325 102 F C 1.210 177.021 175.800 0.018 0.000 1.090 102 F CA -0.848 57.153 58.000 0.001 0.000 0.945 102 F CB 1.456 40.456 39.000 -0.000 0.000 1.156 102 F HN 0.151 nan 8.300 nan 0.000 0.463 103 S N 2.167 118.014 115.700 0.246 0.000 2.606 103 S HA 0.258 4.728 4.470 0.000 0.000 0.257 103 S C 0.091 174.794 174.600 0.172 0.000 1.327 103 S CA -0.996 57.311 58.200 0.179 0.000 0.984 103 S CB 0.408 63.716 63.200 0.180 0.000 0.941 103 S HN 0.406 nan 8.310 nan 0.000 0.576 104 K N 1.907 122.377 120.400 0.116 0.000 2.440 104 K HA 0.192 4.512 4.320 0.000 0.000 0.270 104 K C -2.242 174.416 176.600 0.097 0.000 0.980 104 K CA -1.493 54.840 56.287 0.077 0.000 0.953 104 K CB -0.550 31.985 32.500 0.057 0.000 0.925 104 K HN 0.554 nan 8.250 nan 0.000 0.497 105 P HA -0.012 nan 4.420 nan 0.000 0.268 105 P C 0.139 177.457 177.300 0.030 0.000 1.205 105 P CA 0.102 63.166 63.100 -0.060 0.000 0.771 105 P CB 0.157 31.759 31.700 -0.163 0.000 0.858 106 F N 0.900 120.903 119.950 0.088 0.000 2.731 106 F HA 0.504 5.031 4.527 0.000 0.000 0.298 106 F C 0.570 176.439 175.800 0.114 0.000 1.106 106 F CA -0.376 57.699 58.000 0.125 0.000 1.329 106 F CB 0.240 39.359 39.000 0.199 0.000 1.100 106 F HN 0.115 nan 8.300 nan 0.000 0.592 107 M N 0.423 119.829 119.600 -0.324 0.000 2.414 107 M HA 0.466 4.946 4.480 0.000 0.000 0.287 107 M C -1.474 174.550 176.300 -0.461 0.000 1.181 107 M CA -0.359 54.771 55.300 -0.283 0.000 0.933 107 M CB 2.175 34.654 32.600 -0.203 0.000 1.732 107 M HN -0.101 nan 8.290 nan 0.000 0.486 108 S N 4.677 120.159 115.700 -0.364 0.000 2.617 108 S HA 0.892 5.362 4.470 0.000 0.000 0.283 108 S C -1.043 173.292 174.600 -0.442 0.000 1.189 108 S CA -0.798 57.172 58.200 -0.382 0.000 1.036 108 S CB 1.432 64.484 63.200 -0.245 0.000 1.014 108 S HN 0.579 nan 8.310 nan 0.000 0.522 109 L N -0.810 120.145 121.223 -0.447 0.000 2.838 109 L HA 0.998 5.338 4.340 0.000 0.000 0.266 109 L C -0.553 176.133 176.870 -0.306 0.000 1.040 109 L CA -0.706 53.910 54.840 -0.372 0.000 0.906 109 L CB 1.031 42.805 42.059 -0.475 0.000 1.501 109 L HN 0.778 nan 8.230 nan 0.000 0.407 110 G N 0.187 108.840 108.800 -0.246 0.000 2.690 110 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 110 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 110 G C -1.066 173.678 174.900 -0.259 0.000 1.399 110 G CA -0.849 44.093 45.100 -0.263 0.000 0.890 110 G HN 0.656 nan 8.290 nan 0.000 0.485 111 I N 1.446 121.794 120.570 -0.369 0.000 2.692 111 I HA 0.324 4.494 4.170 0.000 0.000 0.284 111 I C 0.902 176.878 176.117 -0.235 0.000 1.159 111 I CA 0.562 61.651 61.300 -0.351 0.000 1.423 111 I CB 1.119 38.758 38.000 -0.602 0.000 1.380 111 I HN 0.619 nan 8.210 nan 0.000 0.580 112 S N 5.869 121.484 115.700 -0.142 0.000 2.671 112 S HA 0.701 5.171 4.470 0.000 0.000 0.277 112 S C -0.852 173.719 174.600 -0.049 0.000 1.165 112 S CA -1.004 57.150 58.200 -0.076 0.000 0.822 112 S CB 1.528 64.702 63.200 -0.043 0.000 1.150 112 S HN 0.384 nan 8.310 nan 0.000 0.479 113 I N 1.529 122.087 120.570 -0.021 0.000 2.377 113 I HA 0.439 4.609 4.170 0.000 0.000 0.293 113 I C -0.301 175.830 176.117 0.023 0.000 0.987 113 I CA -0.553 60.739 61.300 -0.014 0.000 1.185 113 I CB 1.745 39.730 38.000 -0.024 0.000 1.341 113 I HN 0.660 nan 8.210 nan 0.000 0.455 114 M N 8.352 127.985 119.600 0.055 0.000 2.205 114 M HA 0.620 5.101 4.480 0.000 0.000 0.344 114 M C -1.107 175.254 176.300 0.101 0.000 1.085 114 M CA -0.542 54.823 55.300 0.107 0.000 1.001 114 M CB 1.303 34.020 32.600 0.196 0.000 1.626 114 M HN 0.629 nan 8.290 nan 0.000 0.442 115 I N 1.027 121.645 120.570 0.080 0.000 2.846 115 I HA 0.634 4.804 4.170 0.000 0.000 0.307 115 I C -0.846 175.318 176.117 0.080 0.000 1.053 115 I CA -1.230 60.112 61.300 0.071 0.000 1.050 115 I CB 1.729 39.752 38.000 0.038 0.000 1.239 115 I HN 0.609 nan 8.210 nan 0.000 0.439 116 K N 3.076 123.525 120.400 0.081 0.000 2.401 116 K HA 0.173 4.493 4.320 0.000 0.000 0.278 116 K C -0.380 176.250 176.600 0.051 0.000 1.018 116 K CA 0.042 56.370 56.287 0.069 0.000 0.981 116 K CB 0.560 33.102 32.500 0.071 0.000 0.933 116 K HN 0.560 nan 8.250 nan 0.000 0.477 117 K N 2.278 122.704 120.400 0.044 0.000 2.511 117 K HA 0.005 4.325 4.320 0.000 0.000 0.280 117 K C 0.816 177.434 176.600 0.029 0.000 1.008 117 K CA 1.291 57.598 56.287 0.034 0.000 1.050 117 K CB 0.145 32.663 32.500 0.031 0.000 0.889 117 K HN 0.914 nan 8.250 nan 0.000 0.484 118 G N 2.169 110.984 108.800 0.024 0.000 2.217 118 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 118 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 118 G C 0.267 175.178 174.900 0.019 0.000 0.990 118 G CA 0.080 45.192 45.100 0.020 0.000 0.627 118 G HN 0.596 nan 8.290 nan 0.000 0.522 119 T N 3.329 117.897 114.554 0.022 0.000 2.908 119 T HA 0.414 4.764 4.350 0.000 0.000 0.301 119 T C -1.877 172.828 174.700 0.008 0.000 1.019 119 T CA 0.345 62.456 62.100 0.019 0.000 1.152 119 T CB 1.247 70.130 68.868 0.025 0.000 0.966 119 T HN 0.126 nan 8.240 nan 0.000 0.540 120 P HA 0.329 nan 4.420 nan 0.000 0.226 120 P C -0.834 176.458 177.300 -0.014 0.000 1.783 120 P CA -0.019 63.079 63.100 -0.003 0.000 0.980 120 P CB -0.244 31.454 31.700 -0.003 0.000 1.967 121 I N 0.784 121.344 120.570 -0.016 0.000 2.656 121 I HA 0.300 4.470 4.170 0.000 0.000 0.292 121 I C 0.946 177.050 176.117 -0.022 0.000 1.144 121 I CA -0.683 60.599 61.300 -0.030 0.000 1.038 121 I CB 1.995 39.966 38.000 -0.049 0.000 1.244 121 I HN 0.053 nan 8.210 nan 0.000 0.420 122 E N 3.334 123.520 120.200 -0.024 0.000 2.572 122 E HA 0.394 4.744 4.350 0.000 0.000 0.220 122 E C 0.394 176.987 176.600 -0.011 0.000 0.945 122 E CA 0.634 57.026 56.400 -0.013 0.000 1.070 122 E CB 0.837 30.531 29.700 -0.009 0.000 1.090 122 E HN 0.736 nan 8.360 nan 0.000 0.506 123 S N -3.110 112.577 115.700 -0.021 0.000 2.611 123 S HA 0.674 5.144 4.470 0.000 0.000 0.268 123 S C 1.259 175.847 174.600 -0.020 0.000 1.156 123 S CA 0.109 58.306 58.200 -0.006 0.000 0.817 123 S CB 1.027 64.231 63.200 0.005 0.000 1.122 123 S HN 0.890 nan 8.310 nan 0.000 0.466 124 A N 0.756 123.598 122.820 0.037 0.000 1.930 124 A HA 0.205 4.525 4.320 0.000 0.000 0.217 124 A C 2.275 179.867 177.584 0.013 0.000 1.175 124 A CA 2.244 54.316 52.037 0.059 0.000 0.627 124 A CB -1.968 17.212 19.000 0.301 0.000 0.815 124 A HN 1.435 nan 8.150 nan 0.000 0.443 125 E N 0.428 120.642 120.200 0.024 0.000 2.097 125 E HA -0.306 4.044 4.350 0.000 0.000 0.196 125 E C 1.624 178.196 176.600 -0.047 0.000 1.000 125 E CA 1.794 58.185 56.400 -0.014 0.000 0.804 125 E CB -1.018 28.672 29.700 -0.017 0.000 0.740 125 E HN 0.648 nan 8.360 nan 0.000 0.454 126 D N 0.197 120.564 120.400 -0.056 0.000 2.104 126 D HA -0.103 4.537 4.640 0.000 0.000 0.194 126 D C 2.092 178.318 176.300 -0.123 0.000 0.994 126 D CA 1.118 55.075 54.000 -0.072 0.000 0.830 126 D CB -0.329 40.434 40.800 -0.062 0.000 0.959 126 D HN 0.439 nan 8.370 nan 0.000 0.452 127 L N 0.830 121.928 121.223 -0.208 0.000 2.012 127 L HA -0.201 4.140 4.340 0.000 0.000 0.210 127 L C 2.565 179.238 176.870 -0.328 0.000 1.073 127 L CA 1.548 56.141 54.840 -0.411 0.000 0.748 127 L CB -0.591 40.989 42.059 -0.799 0.000 0.891 127 L HN 0.109 nan 8.230 nan 0.000 0.431 128 S N -0.484 115.100 115.700 -0.193 0.000 2.402 128 S HA -0.187 4.283 4.470 0.000 0.000 0.229 128 S C 1.760 176.341 174.600 -0.032 0.000 1.021 128 S CA 0.838 59.011 58.200 -0.045 0.000 0.974 128 S CB -0.326 62.888 63.200 0.023 0.000 0.800 128 S HN 0.383 nan 8.310 nan 0.000 0.484 129 K N 1.190 121.560 120.400 -0.050 0.000 2.525 129 K HA 0.091 4.411 4.320 0.000 0.000 0.192 129 K C 0.414 176.990 176.600 -0.040 0.000 1.029 129 K CA 0.238 56.504 56.287 -0.035 0.000 1.029 129 K CB 0.009 32.489 32.500 -0.033 0.000 0.814 129 K HN 0.734 nan 8.250 nan 0.000 0.503 130 Q N -1.974 117.792 119.800 -0.057 0.000 2.615 130 Q HA 0.253 4.593 4.340 0.000 0.000 0.298 130 Q C 0.288 176.242 176.000 -0.076 0.000 1.023 130 Q CA -0.852 54.919 55.803 -0.054 0.000 0.768 130 Q CB 1.205 29.913 28.738 -0.049 0.000 1.500 130 Q HN -0.039 nan 8.270 nan 0.000 0.441 131 T N -5.984 108.534 114.554 -0.061 0.000 2.993 131 T HA 0.273 4.623 4.350 0.000 0.000 0.260 131 T C 1.410 176.090 174.700 -0.032 0.000 0.939 131 T CA 0.661 62.715 62.100 -0.078 0.000 0.886 131 T CB -0.269 68.573 68.868 -0.043 0.000 1.209 131 T HN 0.627 nan 8.240 nan 0.000 0.518 132 E N 1.707 121.899 120.200 -0.013 0.000 2.153 132 E HA 0.244 4.594 4.350 0.000 0.000 0.194 132 E C 0.915 177.531 176.600 0.027 0.000 0.988 132 E CA 0.920 57.325 56.400 0.009 0.000 0.811 132 E CB -0.636 29.069 29.700 0.007 0.000 0.746 132 E HN 0.834 nan 8.360 nan 0.000 0.466 133 I N 0.694 121.278 120.570 0.023 0.000 2.328 133 I HA 0.538 4.708 4.170 0.000 0.000 0.287 133 I C 0.318 176.497 176.117 0.104 0.000 1.012 133 I CA -0.993 60.341 61.300 0.057 0.000 1.195 133 I CB 1.674 39.693 38.000 0.031 0.000 1.350 133 I HN 0.303 nan 8.210 nan 0.000 0.464 134 A N 6.945 129.847 122.820 0.137 0.000 2.351 134 A HA 0.658 4.978 4.320 0.000 0.000 0.257 134 A C -0.913 176.724 177.584 0.088 0.000 1.087 134 A CA 0.085 52.223 52.037 0.168 0.000 0.798 134 A CB 0.335 19.492 19.000 0.262 0.000 1.033 134 A HN 0.704 nan 8.150 nan 0.000 0.488 135 Y N -1.843 118.428 120.300 -0.050 0.000 2.581 135 Y HA 0.766 5.316 4.550 0.000 0.000 0.337 135 Y C -0.012 175.798 175.900 -0.151 0.000 1.108 135 Y CA -0.614 57.288 58.100 -0.329 0.000 1.033 135 Y CB 0.745 39.063 38.460 -0.237 0.000 1.318 135 Y HN 1.133 nan 8.280 nan 0.000 0.459 136 G N -0.010 108.754 108.800 -0.061 0.000 2.682 136 G HA2 0.644 4.604 3.960 0.000 0.000 0.303 136 G HA3 0.644 4.604 3.960 0.000 0.000 0.303 136 G C -1.306 173.727 174.900 0.223 0.000 1.341 136 G CA -0.380 44.718 45.100 -0.004 0.000 0.784 136 G HN 1.269 nan 8.290 nan 0.000 0.497 137 T N -2.653 112.135 114.554 0.390 0.000 2.778 137 T HA 0.656 5.006 4.350 0.000 0.000 0.293 137 T C -0.917 174.161 174.700 0.630 0.000 1.144 137 T CA -0.621 61.735 62.100 0.428 0.000 1.010 137 T CB 1.532 70.662 68.868 0.436 0.000 1.325 137 T HN 1.089 nan 8.240 nan 0.000 0.515 138 L N 1.638 123.138 121.223 0.462 0.000 2.439 138 L HA 0.445 4.786 4.340 0.000 0.000 0.269 138 L C -0.128 176.927 176.870 0.308 0.000 1.179 138 L CA 0.197 55.284 54.840 0.413 0.000 0.828 138 L CB 0.009 42.259 42.059 0.317 0.000 1.106 138 L HN 0.664 nan 8.230 nan 0.000 0.467 139 D N 2.089 122.638 120.400 0.250 0.000 2.341 139 D HA 0.186 4.826 4.640 0.000 0.000 0.245 139 D C 0.430 176.807 176.300 0.128 0.000 1.106 139 D CA 0.628 54.703 54.000 0.125 0.000 0.905 139 D CB 1.129 41.991 40.800 0.103 0.000 1.202 139 D HN 0.708 nan 8.370 nan 0.000 0.426 140 S N -0.317 115.429 115.700 0.076 0.000 3.587 140 S HA -0.116 4.355 4.470 0.000 0.000 0.337 140 S C 0.457 175.153 174.600 0.161 0.000 1.119 140 S CA 0.727 58.991 58.200 0.107 0.000 0.976 140 S CB -1.399 61.875 63.200 0.123 0.000 0.922 140 S HN 0.741 nan 8.310 nan 0.000 0.503 141 G N 0.568 109.440 108.800 0.119 0.000 2.816 141 G HA2 0.648 4.608 3.960 0.000 0.000 0.288 141 G HA3 0.648 4.608 3.960 0.000 0.000 0.288 141 G C 0.581 175.501 174.900 0.033 0.000 1.334 141 G CA 0.027 45.169 45.100 0.070 0.000 0.978 141 G HN 0.659 nan 8.290 nan 0.000 0.493 142 S N -1.407 114.277 115.700 -0.026 0.000 2.461 142 S HA -0.055 4.415 4.470 0.000 0.000 0.228 142 S C 1.944 176.536 174.600 -0.012 0.000 1.005 142 S CA 1.761 59.951 58.200 -0.017 0.000 0.942 142 S CB -0.232 62.936 63.200 -0.053 0.000 0.776 142 S HN 0.430 nan 8.310 nan 0.000 0.514 143 T N 2.321 116.868 114.554 -0.011 0.000 2.770 143 T HA 0.010 4.360 4.350 0.000 0.000 0.263 143 T C 1.722 176.552 174.700 0.217 0.000 1.039 143 T CA 1.386 63.506 62.100 0.033 0.000 1.142 143 T CB -0.274 68.613 68.868 0.033 0.000 0.868 143 T HN 0.483 nan 8.240 nan 0.000 0.435 144 K N 0.786 121.314 120.400 0.212 0.000 2.044 144 K HA -0.181 4.139 4.320 0.000 0.000 0.210 144 K C 2.288 178.903 176.600 0.025 0.000 1.049 144 K CA 1.365 57.788 56.287 0.228 0.000 0.927 144 K CB 0.003 32.571 32.500 0.113 0.000 0.713 144 K HN 0.149 nan 8.250 nan 0.000 0.443 145 E N 0.195 120.378 120.200 -0.029 0.000 2.110 145 E HA -0.202 4.148 4.350 0.000 0.000 0.193 145 E C 1.741 178.249 176.600 -0.154 0.000 0.988 145 E CA 0.886 57.212 56.400 -0.124 0.000 0.804 145 E CB -0.426 29.240 29.700 -0.057 0.000 0.745 145 E HN 0.336 nan 8.360 nan 0.000 0.458 146 F N 0.917 120.722 119.950 -0.242 0.000 2.043 146 F HA -0.302 4.225 4.527 0.000 0.000 0.297 146 F C 2.069 177.623 175.800 -0.410 0.000 1.118 146 F CA 1.707 59.486 58.000 -0.368 0.000 1.202 146 F CB -0.490 38.188 39.000 -0.535 0.000 0.965 146 F HN -0.066 nan 8.300 nan 0.000 0.482 147 F N 0.312 120.178 119.950 -0.140 0.000 2.146 147 F HA -0.057 4.470 4.527 0.000 0.000 0.298 147 F C 2.708 178.125 175.800 -0.638 0.000 1.096 147 F CA 1.652 59.536 58.000 -0.194 0.000 1.275 147 F CB -0.974 38.166 39.000 0.232 0.000 1.008 147 F HN -0.103 nan 8.300 nan 0.000 0.480 148 R N 1.072 120.956 120.500 -1.026 0.000 2.105 148 R HA -0.186 4.154 4.340 0.000 0.000 0.239 148 R C 2.194 178.060 176.300 -0.724 0.000 1.135 148 R CA 1.852 56.962 56.100 -1.650 0.000 0.967 148 R CB -0.226 29.354 30.300 -1.200 0.000 0.861 148 R HN 0.276 nan 8.270 nan 0.000 0.442 149 R N 0.392 120.609 120.500 -0.472 0.000 2.362 149 R HA 0.130 4.470 4.340 0.000 0.000 0.227 149 R C 0.672 176.812 176.300 -0.266 0.000 0.905 149 R CA 0.508 56.433 56.100 -0.293 0.000 1.067 149 R CB -0.267 29.894 30.300 -0.231 0.000 1.078 149 R HN 0.201 nan 8.270 nan 0.000 0.516 150 S N 0.866 116.375 115.700 -0.319 0.000 2.531 150 S HA 0.220 4.690 4.470 0.000 0.000 0.279 150 S C 0.418 174.967 174.600 -0.086 0.000 1.305 150 S CA -0.470 57.565 58.200 -0.275 0.000 1.058 150 S CB 0.771 63.791 63.200 -0.299 0.000 0.899 150 S HN 0.378 nan 8.310 nan 0.000 0.493 151 K N 3.191 123.548 120.400 -0.072 0.000 2.379 151 K HA 0.246 4.567 4.320 0.000 0.000 0.194 151 K C 0.239 176.829 176.600 -0.017 0.000 1.031 151 K CA 0.070 56.341 56.287 -0.027 0.000 1.037 151 K CB -0.085 32.396 32.500 -0.032 0.000 0.824 151 K HN 0.528 nan 8.250 nan 0.000 0.516 152 I N 1.454 122.013 120.570 -0.018 0.000 2.648 152 I HA -0.030 4.141 4.170 0.000 0.000 0.284 152 I C 1.806 177.856 176.117 -0.111 0.000 1.153 152 I CA -0.215 61.031 61.300 -0.090 0.000 1.426 152 I CB 0.363 38.258 38.000 -0.176 0.000 1.381 152 I HN 0.014 nan 8.210 nan 0.000 0.571 153 A N 6.982 129.725 122.820 -0.128 0.000 1.869 153 A HA -0.178 4.142 4.320 0.000 0.000 0.218 153 A C 2.204 179.740 177.584 -0.080 0.000 1.203 153 A CA 2.420 54.409 52.037 -0.081 0.000 0.638 153 A CB -0.876 nan 19.000 nan 0.000 0.831 153 A HN 0.606 nan 8.150 nan 0.000 0.450 154 V N -0.927 118.853 119.914 -0.223 0.000 2.287 154 V HA -0.259 3.861 4.120 0.000 0.000 0.248 154 V C 2.387 178.539 176.094 0.096 0.000 1.053 154 V CA 2.222 64.432 62.300 -0.151 0.000 1.027 154 V CB -1.205 30.432 31.823 -0.310 0.000 0.646 154 V HN 0.533 nan 8.190 nan 0.000 0.447 155 F N 0.850 120.929 119.950 0.215 0.000 2.206 155 F HA -0.054 4.474 4.527 0.000 0.000 0.298 155 F C 2.229 178.254 175.800 0.376 0.000 1.090 155 F CA 1.096 59.322 58.000 0.376 0.000 1.323 155 F CB -1.196 37.948 39.000 0.240 0.000 1.028 155 F HN 0.278 nan 8.300 nan 0.000 0.492 156 D N 0.637 121.258 120.400 0.369 0.000 2.117 156 D HA -0.160 4.480 4.640 0.000 0.000 0.197 156 D C 2.335 178.834 176.300 0.331 0.000 0.987 156 D CA 2.261 56.457 54.000 0.326 0.000 0.829 156 D CB -0.029 40.882 40.800 0.185 0.000 0.961 156 D HN 0.163 nan 8.370 nan 0.000 0.460 157 K N 0.182 120.730 120.400 0.248 0.000 2.097 157 K HA -0.079 4.241 4.320 0.000 0.000 0.206 157 K C 2.214 178.984 176.600 0.284 0.000 1.049 157 K CA 1.670 58.083 56.287 0.210 0.000 0.933 157 K CB -0.962 31.622 32.500 0.140 0.000 0.717 157 K HN 0.320 nan 8.250 nan 0.000 0.442 158 M N -1.310 118.517 119.600 0.377 0.000 2.132 158 M HA -0.046 4.434 4.480 0.000 0.000 0.263 158 M C 2.362 178.911 176.300 0.414 0.000 1.065 158 M CA 1.645 57.223 55.300 0.464 0.000 1.122 158 M CB -0.194 32.684 32.600 0.462 0.000 1.365 158 M HN 0.680 nan 8.290 nan 0.000 0.411 159 W N 1.207 122.662 121.300 0.258 0.000 2.381 159 W HA -0.172 4.488 4.660 0.000 0.000 0.301 159 W C 1.635 178.240 176.519 0.143 0.000 1.205 159 W CA 1.679 59.149 57.345 0.208 0.000 1.285 159 W CB -0.308 29.311 29.460 0.266 0.000 1.133 159 W HN 0.154 nan 8.180 nan 0.000 0.521 160 T N 0.557 115.132 114.554 0.036 0.000 2.720 160 T HA -0.324 4.026 4.350 0.000 0.000 0.268 160 T C 1.345 175.946 174.700 -0.165 0.000 1.037 160 T CA 2.096 64.126 62.100 -0.117 0.000 1.144 160 T CB -0.922 67.977 68.868 0.052 0.000 0.864 160 T HN 0.397 nan 8.240 nan 0.000 0.444 161 Y N 1.286 121.496 120.300 -0.148 0.000 2.163 161 Y HA -0.045 4.506 4.550 0.000 0.000 0.288 161 Y C 2.275 177.971 175.900 -0.341 0.000 1.136 161 Y CA 1.223 59.201 58.100 -0.204 0.000 1.147 161 Y CB -0.425 37.938 38.460 -0.161 0.000 0.987 161 Y HN 0.106 nan 8.280 nan 0.000 0.509 162 M N 0.722 119.913 119.600 -0.682 0.000 2.099 162 M HA -0.179 4.301 4.480 0.000 0.000 0.262 162 M C 2.354 178.228 176.300 -0.711 0.000 1.067 162 M CA 2.187 56.973 55.300 -0.858 0.000 1.124 162 M CB -0.365 31.991 32.600 -0.406 0.000 1.353 162 M HN 0.344 nan 8.290 nan 0.000 0.410 163 R N -0.701 119.308 120.500 -0.819 0.000 2.241 163 R HA -0.032 4.308 4.340 0.000 0.000 0.224 163 R C 1.139 177.212 176.300 -0.379 0.000 1.101 163 R CA 1.622 57.310 56.100 -0.688 0.000 0.995 163 R CB -0.428 29.165 30.300 -1.178 0.000 0.870 163 R HN 0.178 nan 8.270 nan 0.000 0.463 164 S N 0.013 115.457 115.700 -0.427 0.000 2.526 164 S HA 0.324 4.795 4.470 0.000 0.000 0.220 164 S C 0.531 174.947 174.600 -0.306 0.000 1.017 164 S CA -0.096 57.929 58.200 -0.291 0.000 0.930 164 S CB 0.988 64.051 63.200 -0.229 0.000 0.856 164 S HN 0.509 nan 8.310 nan 0.000 0.497 165 A N 2.202 124.723 122.820 -0.499 0.000 2.520 165 A HA 0.401 4.721 4.320 0.000 0.000 0.235 165 A C 0.211 177.640 177.584 -0.257 0.000 1.065 165 A CA 0.468 52.218 52.037 -0.477 0.000 0.764 165 A CB 0.219 18.726 19.000 -0.823 0.000 1.002 165 A HN 0.185 nan 8.150 nan 0.000 0.502 166 E N 1.379 121.482 120.200 -0.162 0.000 2.291 166 E HA 0.420 4.770 4.350 0.000 0.000 0.276 166 E C -2.551 174.013 176.600 -0.061 0.000 0.896 166 E CA -1.234 55.109 56.400 -0.095 0.000 0.774 166 E CB 1.300 30.959 29.700 -0.069 0.000 1.227 166 E HN 0.633 nan 8.360 nan 0.000 0.413 167 P HA 0.133 nan 4.420 nan 0.000 0.272 167 P C -0.046 177.206 177.300 -0.081 0.000 1.230 167 P CA -0.419 62.649 63.100 -0.053 0.000 0.788 167 P CB 0.566 32.241 31.700 -0.040 0.000 0.949 168 S N 0.123 115.786 115.700 -0.062 0.000 2.553 168 S HA 0.001 4.471 4.470 0.000 0.000 0.293 168 S C 0.996 175.521 174.600 -0.125 0.000 1.296 168 S CA -0.031 58.127 58.200 -0.070 0.000 1.046 168 S CB -0.035 63.200 63.200 0.059 0.000 0.810 168 S HN 0.375 nan 8.310 nan 0.000 0.505 169 V N 2.498 122.229 119.914 -0.305 0.000 3.578 169 V HA 0.476 4.596 4.120 0.000 0.000 0.290 169 V C -0.012 175.974 176.094 -0.180 0.000 1.376 169 V CA -0.331 61.842 62.300 -0.211 0.000 1.083 169 V CB -1.011 30.622 31.823 -0.316 0.000 0.911 169 V HN 0.587 nan 8.190 nan 0.000 0.433 170 F N 1.758 121.778 119.950 0.117 0.000 2.377 170 F HA 0.728 5.255 4.527 0.000 0.000 0.328 170 F C 0.312 176.188 175.800 0.126 0.000 1.094 170 F CA -0.789 57.309 58.000 0.163 0.000 1.093 170 F CB 1.643 40.723 39.000 0.133 0.000 1.214 170 F HN 0.050 nan 8.300 nan 0.000 0.518 171 V N -0.866 119.267 119.914 0.365 0.000 2.914 171 V HA 0.824 4.944 4.120 0.000 0.000 0.314 171 V C 0.376 176.590 176.094 0.199 0.000 1.084 171 V CA -0.846 61.571 62.300 0.195 0.000 0.963 171 V CB 1.135 33.009 31.823 0.084 0.000 1.025 171 V HN 0.811 nan 8.190 nan 0.000 0.432 172 R N 0.916 121.492 120.500 0.126 0.000 2.200 172 R HA 0.432 4.773 4.340 0.000 0.000 0.208 172 R C 1.077 177.455 176.300 0.131 0.000 1.033 172 R CA 1.420 57.590 56.100 0.118 0.000 1.000 172 R CB -0.936 29.409 30.300 0.075 0.000 0.906 172 R HN 1.405 nan 8.270 nan 0.000 0.462 173 T N -5.945 108.683 114.554 0.123 0.000 2.868 173 T HA 0.312 4.662 4.350 0.000 0.000 0.306 173 T C 0.788 175.573 174.700 0.142 0.000 1.224 173 T CA 0.191 62.373 62.100 0.138 0.000 1.012 173 T CB 1.631 70.549 68.868 0.084 0.000 1.221 173 T HN -0.008 nan 8.240 nan 0.000 0.499 174 T N 1.321 115.995 114.554 0.200 0.000 2.720 174 T HA -0.052 4.298 4.350 0.000 0.000 0.268 174 T C 2.409 177.160 174.700 0.085 0.000 1.037 174 T CA 1.707 63.944 62.100 0.227 0.000 1.144 174 T CB -0.814 68.225 68.868 0.284 0.000 0.864 174 T HN 0.890 nan 8.240 nan 0.000 0.444 175 A N 1.345 124.209 122.820 0.074 0.000 1.940 175 A HA -0.190 4.130 4.320 0.000 0.000 0.219 175 A C 2.228 179.798 177.584 -0.024 0.000 1.176 175 A CA 2.019 54.077 52.037 0.036 0.000 0.631 175 A CB -0.622 18.403 19.000 0.041 0.000 0.814 175 A HN 0.643 nan 8.150 nan 0.000 0.446 176 E N -0.621 119.554 120.200 -0.042 0.000 2.047 176 E HA -0.090 4.260 4.350 0.000 0.000 0.191 176 E C 2.128 178.603 176.600 -0.208 0.000 0.987 176 E CA 0.979 57.325 56.400 -0.090 0.000 0.799 176 E CB -0.477 29.192 29.700 -0.052 0.000 0.752 176 E HN 0.489 nan 8.360 nan 0.000 0.449 177 G N 0.620 109.199 108.800 -0.368 0.000 2.476 177 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 177 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 177 G C 1.643 176.247 174.900 -0.493 0.000 1.164 177 G CA 1.166 45.746 45.100 -0.867 0.000 0.768 177 G HN 0.254 nan 8.290 nan 0.000 0.560 178 V N 1.370 121.137 119.914 -0.246 0.000 2.379 178 V HA -0.045 4.076 4.120 0.000 0.000 0.245 178 V C 3.304 179.388 176.094 -0.016 0.000 1.044 178 V CA 1.851 64.135 62.300 -0.027 0.000 1.036 178 V CB -0.754 31.106 31.823 0.062 0.000 0.664 178 V HN 0.479 nan 8.190 nan 0.000 0.453 179 A N -0.015 122.777 122.820 -0.047 0.000 1.972 179 A HA -0.259 4.061 4.320 0.000 0.000 0.219 179 A C 2.387 179.935 177.584 -0.060 0.000 1.169 179 A CA 2.088 54.102 52.037 -0.038 0.000 0.635 179 A CB -0.539 18.436 19.000 -0.041 0.000 0.810 179 A HN 0.495 nan 8.150 nan 0.000 0.446 180 R N -0.518 119.905 120.500 -0.128 0.000 2.075 180 R HA -0.061 4.279 4.340 0.000 0.000 0.232 180 R C 1.947 178.219 176.300 -0.046 0.000 1.126 180 R CA 1.536 57.514 56.100 -0.204 0.000 0.963 180 R CB -0.385 29.612 30.300 -0.505 0.000 0.858 180 R HN 0.288 nan 8.270 nan 0.000 0.435 181 V N 1.173 121.160 119.914 0.122 0.000 2.255 181 V HA -0.291 3.829 4.120 0.000 0.000 0.247 181 V C 2.355 178.522 176.094 0.122 0.000 1.051 181 V CA 2.155 64.598 62.300 0.238 0.000 1.018 181 V CB -0.513 31.451 31.823 0.235 0.000 0.641 181 V HN 0.393 nan 8.190 nan 0.000 0.445 182 R N 0.341 120.883 120.500 0.071 0.000 2.120 182 R HA -0.093 4.247 4.340 0.000 0.000 0.234 182 R C 2.180 178.501 176.300 0.035 0.000 1.123 182 R CA 1.658 57.788 56.100 0.050 0.000 0.975 182 R CB -0.304 30.018 30.300 0.036 0.000 0.866 182 R HN 0.572 nan 8.270 nan 0.000 0.446 183 K N 0.007 120.418 120.400 0.019 0.000 2.372 183 K HA 0.181 4.502 4.320 0.000 0.000 0.200 183 K C 1.167 177.776 176.600 0.014 0.000 1.022 183 K CA 0.232 56.525 56.287 0.009 0.000 1.125 183 K CB 0.574 33.068 32.500 -0.011 0.000 0.855 183 K HN 0.008 nan 8.250 nan 0.000 0.524 184 S N 1.001 116.723 115.700 0.038 0.000 2.597 184 S HA 0.145 4.616 4.470 0.000 0.000 0.224 184 S C 0.011 174.650 174.600 0.065 0.000 0.955 184 S CA -0.171 58.062 58.200 0.054 0.000 0.933 184 S CB -0.161 63.099 63.200 0.101 0.000 0.788 184 S HN 0.620 nan 8.310 nan 0.000 0.488 185 K N 0.633 121.064 120.400 0.053 0.000 3.035 185 K HA -0.235 4.085 4.320 0.000 0.000 0.262 185 K C 0.863 177.496 176.600 0.055 0.000 1.024 185 K CA 0.342 56.657 56.287 0.046 0.000 0.748 185 K CB -2.046 30.475 32.500 0.035 0.000 1.247 185 K HN 0.594 nan 8.250 nan 0.000 0.482 186 G N -0.381 108.463 108.800 0.073 0.000 2.176 186 G HA2 -0.319 3.642 3.960 0.000 0.000 0.253 186 G HA3 -0.319 3.642 3.960 0.000 0.000 0.253 186 G C 0.613 175.563 174.900 0.083 0.000 0.979 186 G CA 0.448 45.591 45.100 0.072 0.000 0.641 186 G HN 0.208 nan 8.290 nan 0.000 0.530 187 K N -0.662 119.801 120.400 0.104 0.000 2.444 187 K HA 0.271 4.591 4.320 0.000 0.000 0.193 187 K C -0.054 176.662 176.600 0.194 0.000 1.024 187 K CA -0.052 56.304 56.287 0.115 0.000 1.077 187 K CB 0.208 32.764 32.500 0.095 0.000 0.833 187 K HN 0.590 nan 8.250 nan 0.000 0.517 188 Y N 0.143 120.482 120.300 0.066 0.000 2.386 188 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 188 Y C -1.342 174.630 175.900 0.120 0.000 1.002 188 Y CA -1.226 56.930 58.100 0.094 0.000 1.068 188 Y CB 1.534 40.036 38.460 0.070 0.000 1.203 188 Y HN -0.034 nan 8.280 nan 0.000 0.443 189 A N 5.145 127.755 122.820 -0.350 0.000 2.337 189 A HA 0.607 4.928 4.320 0.000 0.000 0.329 189 A C -2.337 175.034 177.584 -0.355 0.000 1.146 189 A CA -0.536 51.375 52.037 -0.210 0.000 0.800 189 A CB 0.696 19.628 19.000 -0.113 0.000 1.220 189 A HN 0.699 nan 8.150 nan 0.000 0.472 190 Y N 1.888 122.094 120.300 -0.157 0.000 2.352 190 Y HA 0.598 5.149 4.550 0.000 0.000 0.339 190 Y C -0.959 174.967 175.900 0.044 0.000 0.992 190 Y CA -1.188 56.904 58.100 -0.013 0.000 1.100 190 Y CB 1.383 39.966 38.460 0.206 0.000 1.192 190 Y HN 0.544 nan 8.280 nan 0.000 0.458 191 L N 8.275 129.251 121.223 -0.413 0.000 2.262 191 L HA 0.554 4.894 4.340 0.000 0.000 0.288 191 L C -0.714 175.841 176.870 -0.524 0.000 1.035 191 L CA -0.360 54.303 54.840 -0.296 0.000 0.820 191 L CB 0.490 42.529 42.059 -0.034 0.000 1.204 191 L HN 0.670 nan 8.230 nan 0.000 0.424 192 L N -0.038 120.976 121.223 -0.348 0.000 2.600 192 L HA 0.624 4.964 4.340 0.000 0.000 0.257 192 L C -0.922 175.888 176.870 -0.101 0.000 1.048 192 L CA -1.074 53.612 54.840 -0.256 0.000 0.869 192 L CB 1.878 43.807 42.059 -0.216 0.000 1.482 192 L HN 0.306 nan 8.230 nan 0.000 0.408 193 E N 0.736 120.912 120.200 -0.041 0.000 2.384 193 E HA 0.080 4.430 4.350 0.000 0.000 0.266 193 E C 0.901 177.525 176.600 0.040 0.000 1.012 193 E CA 0.447 56.831 56.400 -0.026 0.000 0.901 193 E CB 1.311 31.017 29.700 0.011 0.000 0.967 193 E HN 0.760 nan 8.360 nan 0.000 0.435 194 S N 1.994 117.687 115.700 -0.013 0.000 2.387 194 S HA -0.285 4.185 4.470 0.000 0.000 0.230 194 S C 1.952 176.625 174.600 0.122 0.000 1.035 194 S CA 1.940 60.156 58.200 0.028 0.000 1.014 194 S CB -0.905 62.274 63.200 -0.035 0.000 0.836 194 S HN 0.729 nan 8.310 nan 0.000 0.466 195 T N 0.505 115.143 114.554 0.140 0.000 2.684 195 T HA -0.068 4.282 4.350 0.000 0.000 0.267 195 T C 1.825 176.860 174.700 0.560 0.000 1.036 195 T CA 1.629 63.907 62.100 0.297 0.000 1.148 195 T CB -0.606 68.478 68.868 0.360 0.000 0.863 195 T HN 0.357 nan 8.240 nan 0.000 0.436 196 M N 1.333 121.203 119.600 0.451 0.000 2.200 196 M HA 0.050 4.530 4.480 0.000 0.000 0.265 196 M C 2.492 179.008 176.300 0.360 0.000 1.066 196 M CA 1.058 56.610 55.300 0.421 0.000 1.127 196 M CB -0.402 32.408 32.600 0.349 0.000 1.379 196 M HN 0.193 nan 8.290 nan 0.000 0.420 197 N N 0.624 119.491 118.700 0.278 0.000 2.069 197 N HA -0.182 4.558 4.740 0.000 0.000 0.191 197 N C 1.354 177.002 175.510 0.230 0.000 1.031 197 N CA 1.696 54.879 53.050 0.221 0.000 0.852 197 N CB -0.034 38.543 38.487 0.149 0.000 1.018 197 N HN 0.428 nan 8.380 nan 0.000 0.423 198 E N -1.354 119.014 120.200 0.280 0.000 2.150 198 E HA -0.191 4.159 4.350 0.000 0.000 0.193 198 E C 1.632 178.427 176.600 0.325 0.000 0.985 198 E CA 0.719 57.303 56.400 0.306 0.000 0.814 198 E CB -0.234 29.674 29.700 0.347 0.000 0.752 198 E HN 0.468 nan 8.360 nan 0.000 0.466 199 Y N 1.737 122.190 120.300 0.254 0.000 2.089 199 Y HA -0.244 4.307 4.550 0.000 0.000 0.282 199 Y C 2.023 177.916 175.900 -0.012 0.000 1.139 199 Y CA 1.426 59.503 58.100 -0.039 0.000 1.123 199 Y CB -0.141 38.138 38.460 -0.301 0.000 0.980 199 Y HN -0.063 nan 8.280 nan 0.000 0.493 200 I N 0.990 121.586 120.570 0.043 0.000 2.264 200 I HA -0.307 3.863 4.170 0.000 0.000 0.248 200 I C 2.404 178.484 176.117 -0.062 0.000 1.111 200 I CA 1.943 63.223 61.300 -0.033 0.000 1.382 200 I CB -1.502 36.578 38.000 0.134 0.000 1.060 200 I HN 0.457 nan 8.210 nan 0.000 0.418 201 E N 0.588 120.798 120.200 0.017 0.000 2.267 201 E HA -0.226 4.124 4.350 0.000 0.000 0.197 201 E C 1.267 177.863 176.600 -0.008 0.000 0.998 201 E CA 0.933 57.352 56.400 0.032 0.000 0.830 201 E CB 0.230 29.983 29.700 0.087 0.000 0.751 201 E HN 0.421 nan 8.360 nan 0.000 0.491 202 Q N 0.369 120.122 119.800 -0.078 0.000 2.204 202 Q HA 0.150 4.490 4.340 0.000 0.000 0.209 202 Q C -0.510 175.383 176.000 -0.179 0.000 0.861 202 Q CA 0.116 55.866 55.803 -0.088 0.000 0.971 202 Q CB 0.773 29.481 28.738 -0.049 0.000 1.095 202 Q HN 0.051 nan 8.270 nan 0.000 0.486 203 R N 0.592 120.971 120.500 -0.202 0.000 2.599 203 R HA 0.394 4.734 4.340 0.000 0.000 0.295 203 R C -0.028 176.219 176.300 -0.088 0.000 0.963 203 R CA -0.702 55.281 56.100 -0.194 0.000 0.883 203 R CB 1.569 31.692 30.300 -0.295 0.000 1.171 203 R HN -0.023 nan 8.270 nan 0.000 0.450 204 K N 2.402 122.769 120.400 -0.056 0.000 2.561 204 K HA -0.026 4.294 4.320 0.000 0.000 0.280 204 K C -1.458 175.133 176.600 -0.016 0.000 0.975 204 K CA -0.625 55.647 56.287 -0.024 0.000 1.024 204 K CB 0.323 32.815 32.500 -0.014 0.000 0.883 204 K HN 0.244 nan 8.250 nan 0.000 0.496 205 P HA 0.127 nan 4.420 nan 0.000 0.255 205 P C -0.820 176.482 177.300 0.004 0.000 1.301 205 P CA -0.095 63.007 63.100 0.003 0.000 0.817 205 P CB -0.074 31.632 31.700 0.010 0.000 1.259 206 c N 0.752 119.351 118.600 -0.002 0.000 4.300 206 c HA -0.102 4.468 4.570 0.000 0.000 0.304 206 c C 1.105 175.205 174.090 0.016 0.000 1.367 206 c CA 0.876 57.207 56.329 0.004 0.000 2.032 206 c CB -2.862 39.650 42.510 0.003 0.000 1.285 206 c HN 0.509 nan 8.230 nan 0.000 0.737 207 D N -0.751 119.663 120.400 0.023 0.000 2.469 207 D HA 0.144 4.784 4.640 0.000 0.000 0.213 207 D C 0.606 176.931 176.300 0.042 0.000 1.135 207 D CA 0.859 54.877 54.000 0.030 0.000 0.834 207 D CB -0.007 40.811 40.800 0.030 0.000 1.009 207 D HN 0.682 nan 8.370 nan 0.000 0.507 208 T N -1.204 113.378 114.554 0.048 0.000 2.950 208 T HA 0.737 5.087 4.350 0.000 0.000 0.288 208 T C 0.182 174.918 174.700 0.061 0.000 1.035 208 T CA -0.881 61.258 62.100 0.064 0.000 1.028 208 T CB 2.098 71.016 68.868 0.084 0.000 1.109 208 T HN 0.227 nan 8.240 nan 0.000 0.514 209 M N -0.521 119.120 119.600 0.068 0.000 2.603 209 M HA 0.554 5.035 4.480 0.000 0.000 0.275 209 M C -1.275 175.066 176.300 0.067 0.000 1.226 209 M CA -1.156 54.182 55.300 0.064 0.000 0.870 209 M CB 2.296 34.926 32.600 0.049 0.000 1.716 209 M HN 0.660 nan 8.290 nan 0.000 0.482 210 K N 2.337 122.778 120.400 0.068 0.000 2.297 210 K HA 0.604 4.924 4.320 0.000 0.000 0.286 210 K C -1.088 175.535 176.600 0.039 0.000 1.053 210 K CA -0.542 55.779 56.287 0.058 0.000 0.940 210 K CB 1.015 33.555 32.500 0.067 0.000 1.019 210 K HN 0.695 nan 8.250 nan 0.000 0.475 211 V N 0.689 120.619 119.914 0.026 0.000 2.823 211 V HA 0.891 5.011 4.120 0.000 0.000 0.312 211 V C 0.124 176.223 176.094 0.008 0.000 1.072 211 V CA 0.125 62.435 62.300 0.015 0.000 0.937 211 V CB 0.772 32.601 31.823 0.010 0.000 1.013 211 V HN 1.101 nan 8.190 nan 0.000 0.430 212 G N 2.070 110.875 108.800 0.007 0.000 2.760 212 G HA2 0.371 4.331 3.960 0.000 0.000 0.246 212 G HA3 0.371 4.331 3.960 0.000 0.000 0.246 212 G C 0.126 175.028 174.900 0.004 0.000 1.359 212 G CA -0.044 45.061 45.100 0.007 0.000 0.861 212 G HN 2.091 nan 8.290 nan 0.000 0.541 213 G N -0.646 108.157 108.800 0.005 0.000 2.511 213 G HA2 0.569 4.529 3.960 0.000 0.000 0.316 213 G HA3 0.569 4.529 3.960 0.000 0.000 0.316 213 G C -0.007 174.881 174.900 -0.020 0.000 1.210 213 G CA -0.278 44.818 45.100 -0.006 0.000 0.969 213 G HN 0.836 nan 8.290 nan 0.000 0.492 214 N N -0.554 118.119 118.700 -0.047 0.000 2.479 214 N HA 0.081 4.821 4.740 0.000 0.000 0.257 214 N C 0.954 176.407 175.510 -0.095 0.000 1.232 214 N CA -0.579 52.415 53.050 -0.093 0.000 0.920 214 N CB 1.511 39.928 38.487 -0.118 0.000 1.105 214 N HN 0.111 nan 8.380 nan 0.000 0.444 215 L N 0.583 121.694 121.223 -0.186 0.000 2.341 215 L HA 0.086 4.426 4.340 0.000 0.000 0.214 215 L C 0.561 177.304 176.870 -0.212 0.000 1.115 215 L CA 1.206 55.928 54.840 -0.197 0.000 0.820 215 L CB -0.800 40.959 42.059 -0.500 0.000 0.944 215 L HN 0.683 nan 8.230 nan 0.000 0.452 216 D N -3.597 116.623 120.400 -0.300 0.000 2.677 216 D HA 0.372 5.012 4.640 0.000 0.000 0.298 216 D C -0.912 175.265 176.300 -0.205 0.000 1.250 216 D CA -0.658 53.203 54.000 -0.231 0.000 0.888 216 D CB 1.147 41.747 40.800 -0.333 0.000 1.397 216 D HN -0.239 nan 8.370 nan 0.000 0.461 217 S N -0.694 114.907 115.700 -0.165 0.000 2.707 217 S HA 0.647 5.117 4.470 0.000 0.000 0.303 217 S C -0.341 174.148 174.600 -0.185 0.000 1.132 217 S CA -0.915 57.184 58.200 -0.168 0.000 1.046 217 S CB 1.208 64.335 63.200 -0.123 0.000 1.004 217 S HN 0.650 nan 8.310 nan 0.000 0.483 218 K N 1.331 121.589 120.400 -0.237 0.000 2.007 218 K HA 0.883 5.203 4.320 0.000 0.000 0.251 218 K C -0.391 176.010 176.600 -0.333 0.000 0.799 218 K CA -1.181 54.952 56.287 -0.256 0.000 0.656 218 K CB 0.676 33.023 32.500 -0.254 0.000 1.646 218 K HN 0.641 nan 8.250 nan 0.000 0.479 219 G N -0.399 108.169 108.800 -0.386 0.000 2.601 219 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 219 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 219 G C -2.083 172.525 174.900 -0.486 0.000 1.456 219 G CA -0.719 44.082 45.100 -0.498 0.000 0.804 219 G HN 0.278 nan 8.290 nan 0.000 0.499 220 Y N -0.183 119.805 120.300 -0.520 0.000 2.310 220 Y HA 0.682 5.232 4.550 0.000 0.000 0.326 220 Y C 0.972 176.535 175.900 -0.561 0.000 1.151 220 Y CA -0.706 57.034 58.100 -0.601 0.000 1.195 220 Y CB 1.930 39.844 38.460 -0.910 0.000 1.210 220 Y HN 0.720 nan 8.280 nan 0.000 0.483 221 G N 2.117 110.975 108.800 0.098 0.000 2.519 221 G HA2 0.629 4.590 3.960 0.000 0.000 0.307 221 G HA3 0.629 4.590 3.960 0.000 0.000 0.307 221 G C -1.220 174.070 174.900 0.649 0.000 1.266 221 G CA -0.963 44.383 45.100 0.411 0.000 0.970 221 G HN 0.575 nan 8.290 nan 0.000 0.481 222 I N 1.291 122.180 120.570 0.531 0.000 2.496 222 I HA 0.408 4.579 4.170 0.000 0.000 0.285 222 I C 0.809 177.002 176.117 0.127 0.000 1.080 222 I CA -0.102 61.363 61.300 0.274 0.000 1.404 222 I CB 1.428 39.513 38.000 0.141 0.000 1.403 222 I HN 0.503 nan 8.210 nan 0.000 0.539 223 A N 4.944 127.738 122.820 -0.044 0.000 2.340 223 A HA 0.865 5.185 4.320 0.000 0.000 0.331 223 A C -0.177 177.265 177.584 -0.236 0.000 1.140 223 A CA -0.414 51.432 52.037 -0.318 0.000 0.801 223 A CB 1.243 19.918 19.000 -0.542 0.000 1.234 223 A HN 0.722 nan 8.150 nan 0.000 0.469 224 T N -0.473 113.922 114.554 -0.265 0.000 2.883 224 T HA 0.756 5.106 4.350 0.000 0.000 0.296 224 T C -3.205 171.360 174.700 -0.226 0.000 1.117 224 T CA -2.067 59.912 62.100 -0.201 0.000 1.006 224 T CB 1.462 70.245 68.868 -0.141 0.000 1.191 224 T HN 0.312 nan 8.240 nan 0.000 0.508 225 P HA 0.315 nan 4.420 nan 0.000 0.269 225 P C -0.477 176.726 177.300 -0.162 0.000 1.209 225 P CA -0.517 62.470 63.100 -0.189 0.000 0.776 225 P CB 0.352 31.961 31.700 -0.151 0.000 0.876 226 K N 1.901 122.202 120.400 -0.165 0.000 2.484 226 K HA 0.282 4.603 4.320 0.000 0.000 0.280 226 K C 1.398 177.944 176.600 -0.091 0.000 1.013 226 K CA 1.558 57.769 56.287 -0.127 0.000 1.029 226 K CB -0.966 31.462 32.500 -0.119 0.000 0.902 226 K HN 0.715 nan 8.250 nan 0.000 0.481 227 G N 2.075 110.832 108.800 -0.071 0.000 2.189 227 G HA2 -0.319 3.641 3.960 0.000 0.000 0.267 227 G HA3 -0.319 3.641 3.960 0.000 0.000 0.267 227 G C 0.189 175.057 174.900 -0.053 0.000 0.975 227 G CA 0.602 45.670 45.100 -0.052 0.000 0.644 227 G HN 0.783 nan 8.290 nan 0.000 0.537 228 S N 0.316 115.975 115.700 -0.069 0.000 2.549 228 S HA 0.435 4.905 4.470 0.000 0.000 0.286 228 S C 2.032 176.601 174.600 -0.051 0.000 1.314 228 S CA 0.921 59.081 58.200 -0.068 0.000 1.062 228 S CB 0.821 63.967 63.200 -0.091 0.000 0.865 228 S HN 1.494 nan 8.310 nan 0.000 0.498 229 S N 5.597 121.271 115.700 -0.044 0.000 2.368 229 S HA -0.088 4.382 4.470 0.000 0.000 0.224 229 S C 1.940 176.527 174.600 -0.022 0.000 1.029 229 S CA 0.882 59.066 58.200 -0.027 0.000 0.988 229 S CB -0.783 62.404 63.200 -0.021 0.000 0.838 229 S HN 0.748 nan 8.310 nan 0.000 0.462 230 L N 1.636 122.833 121.223 -0.042 0.000 2.197 230 L HA -0.137 4.203 4.340 0.000 0.000 0.215 230 L C 2.799 179.663 176.870 -0.011 0.000 1.095 230 L CA 1.320 56.137 54.840 -0.038 0.000 0.764 230 L CB -1.247 40.747 42.059 -0.109 0.000 0.897 230 L HN 0.594 nan 8.230 nan 0.000 0.436 231 G N -0.206 108.579 108.800 -0.025 0.000 2.446 231 G HA2 -0.388 3.572 3.960 0.000 0.000 0.217 231 G HA3 -0.388 3.572 3.960 0.000 0.000 0.217 231 G C 1.284 176.191 174.900 0.012 0.000 1.168 231 G CA 1.142 46.233 45.100 -0.014 0.000 0.771 231 G HN 0.431 nan 8.290 nan 0.000 0.551 232 N N 1.252 119.959 118.700 0.013 0.000 2.025 232 N HA -0.047 4.693 4.740 0.000 0.000 0.194 232 N C 2.417 177.948 175.510 0.035 0.000 1.044 232 N CA 2.169 55.232 53.050 0.022 0.000 0.851 232 N CB -0.552 37.945 38.487 0.018 0.000 1.036 232 N HN 0.247 nan 8.380 nan 0.000 0.422 233 A N 0.034 122.881 122.820 0.046 0.000 1.908 233 A HA -0.085 4.235 4.320 0.000 0.000 0.218 233 A C 2.511 180.137 177.584 0.070 0.000 1.181 233 A CA 1.734 53.809 52.037 0.064 0.000 0.627 233 A CB -1.027 18.028 19.000 0.091 0.000 0.818 233 A HN 0.217 nan 8.150 nan 0.000 0.445 234 V N 0.828 120.788 119.914 0.076 0.000 2.287 234 V HA -0.295 3.825 4.120 0.000 0.000 0.248 234 V C 2.494 178.621 176.094 0.055 0.000 1.053 234 V CA 2.436 64.781 62.300 0.075 0.000 1.027 234 V CB -1.070 30.794 31.823 0.069 0.000 0.646 234 V HN 0.760 nan 8.190 nan 0.000 0.447 235 N N 0.341 119.073 118.700 0.054 0.000 2.036 235 N HA -0.187 4.554 4.740 0.000 0.000 0.195 235 N C 1.650 177.185 175.510 0.041 0.000 1.037 235 N CA 1.976 55.059 53.050 0.056 0.000 0.855 235 N CB -0.397 38.120 38.487 0.050 0.000 1.033 235 N HN 0.457 nan 8.380 nan 0.000 0.423 236 L N -0.406 120.837 121.223 0.033 0.000 2.083 236 L HA -0.073 4.267 4.340 0.000 0.000 0.209 236 L C 2.437 179.310 176.870 0.005 0.000 1.083 236 L CA 1.127 55.981 54.840 0.023 0.000 0.752 236 L CB -0.671 41.404 42.059 0.028 0.000 0.899 236 L HN 0.226 nan 8.230 nan 0.000 0.433 237 A N -0.150 122.670 122.820 0.001 0.000 1.933 237 A HA -0.137 4.183 4.320 0.000 0.000 0.218 237 A C 2.368 179.899 177.584 -0.087 0.000 1.175 237 A CA 1.686 53.688 52.037 -0.057 0.000 0.628 237 A CB -0.743 18.235 19.000 -0.035 0.000 0.814 237 A HN 0.186 nan 8.150 nan 0.000 0.444 238 V N 0.300 120.203 119.914 -0.019 0.000 2.295 238 V HA -0.256 3.865 4.120 0.000 0.000 0.246 238 V C 2.579 178.682 176.094 0.016 0.000 1.049 238 V CA 1.910 64.220 62.300 0.016 0.000 1.024 238 V CB -0.764 31.116 31.823 0.094 0.000 0.648 238 V HN 0.578 nan 8.190 nan 0.000 0.447 239 L N -0.233 121.000 121.223 0.016 0.000 2.012 239 L HA -0.268 4.072 4.340 0.000 0.000 0.210 239 L C 2.584 179.449 176.870 -0.009 0.000 1.073 239 L CA 2.196 57.043 54.840 0.013 0.000 0.748 239 L CB -0.741 41.327 42.059 0.015 0.000 0.891 239 L HN 0.306 nan 8.230 nan 0.000 0.431 240 K N 0.286 120.664 120.400 -0.036 0.000 2.009 240 K HA -0.214 4.106 4.320 0.000 0.000 0.210 240 K C 1.994 178.545 176.600 -0.081 0.000 1.049 240 K CA 1.454 57.706 56.287 -0.058 0.000 0.929 240 K CB -0.239 32.204 32.500 -0.096 0.000 0.714 240 K HN -0.021 nan 8.250 nan 0.000 0.440 241 L N 0.749 121.893 121.223 -0.133 0.000 2.079 241 L HA -0.129 4.211 4.340 0.000 0.000 0.210 241 L C 2.481 179.336 176.870 -0.026 0.000 1.081 241 L CA 1.798 56.569 54.840 -0.116 0.000 0.752 241 L CB -1.325 40.649 42.059 -0.140 0.000 0.896 241 L HN 0.296 nan 8.230 nan 0.000 0.433 242 S N -0.741 114.961 115.700 0.004 0.000 2.348 242 S HA -0.192 4.278 4.470 0.000 0.000 0.221 242 S C 1.864 176.477 174.600 0.022 0.000 1.033 242 S CA 1.412 59.633 58.200 0.035 0.000 1.010 242 S CB -0.060 63.168 63.200 0.046 0.000 0.891 242 S HN 0.541 nan 8.310 nan 0.000 0.442 243 E N 0.357 120.563 120.200 0.010 0.000 2.204 243 E HA -0.103 4.247 4.350 0.000 0.000 0.194 243 E C 2.039 178.646 176.600 0.012 0.000 0.989 243 E CA 0.874 57.280 56.400 0.010 0.000 0.824 243 E CB -0.093 29.612 29.700 0.007 0.000 0.756 243 E HN 0.670 nan 8.360 nan 0.000 0.477 244 Q N -0.569 119.235 119.800 0.008 0.000 2.403 244 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 244 Q C 1.037 177.050 176.000 0.021 0.000 0.932 244 Q CA 0.530 56.341 55.803 0.015 0.000 0.945 244 Q CB 0.927 29.675 28.738 0.015 0.000 1.045 244 Q HN 0.398 nan 8.270 nan 0.000 0.511 245 G N 1.471 110.286 108.800 0.025 0.000 2.176 245 G HA2 -0.319 3.642 3.960 0.000 0.000 0.253 245 G HA3 -0.319 3.642 3.960 0.000 0.000 0.253 245 G C 0.609 175.538 174.900 0.047 0.000 0.979 245 G CA 0.447 45.570 45.100 0.037 0.000 0.641 245 G HN 0.394 nan 8.290 nan 0.000 0.530 246 L N 0.519 121.763 121.223 0.035 0.000 2.046 246 L HA 0.186 4.526 4.340 0.000 0.000 0.208 246 L C 2.759 179.666 176.870 0.062 0.000 1.077 246 L CA 2.421 57.282 54.840 0.035 0.000 0.747 246 L CB -0.289 41.772 42.059 0.003 0.000 0.896 246 L HN 0.395 nan 8.230 nan 0.000 0.432 247 L N -0.203 121.070 121.223 0.083 0.000 2.046 247 L HA -0.208 4.132 4.340 0.000 0.000 0.208 247 L C 2.759 179.760 176.870 0.219 0.000 1.077 247 L CA 1.752 56.696 54.840 0.174 0.000 0.747 247 L CB -1.725 40.456 42.059 0.204 0.000 0.896 247 L HN 0.535 nan 8.230 nan 0.000 0.432 248 D N 0.126 120.614 120.400 0.147 0.000 2.144 248 D HA -0.212 4.428 4.640 0.000 0.000 0.200 248 D C 2.191 178.586 176.300 0.157 0.000 0.978 248 D CA 1.428 55.510 54.000 0.137 0.000 0.833 248 D CB -0.245 40.606 40.800 0.085 0.000 0.961 248 D HN 0.317 nan 8.370 nan 0.000 0.470 249 K N -0.837 119.639 120.400 0.127 0.000 2.009 249 K HA -0.113 4.207 4.320 0.000 0.000 0.210 249 K C 2.192 178.894 176.600 0.169 0.000 1.049 249 K CA 1.131 57.488 56.287 0.116 0.000 0.929 249 K CB -0.221 32.324 32.500 0.075 0.000 0.714 249 K HN 0.219 nan 8.250 nan 0.000 0.440 250 L N 1.521 122.865 121.223 0.202 0.000 2.042 250 L HA -0.183 4.157 4.340 0.000 0.000 0.210 250 L C 2.337 179.578 176.870 0.620 0.000 1.076 250 L CA 1.760 56.792 54.840 0.320 0.000 0.749 250 L CB -0.872 41.216 42.059 0.048 0.000 0.893 250 L HN 0.166 nan 8.230 nan 0.000 0.432 251 K N -0.141 120.611 120.400 0.588 0.000 2.032 251 K HA -0.152 4.169 4.320 0.000 0.000 0.209 251 K C 1.886 178.798 176.600 0.521 0.000 1.048 251 K CA 1.468 58.064 56.287 0.515 0.000 0.927 251 K CB -0.179 32.432 32.500 0.185 0.000 0.712 251 K HN 0.283 nan 8.250 nan 0.000 0.441 252 N N 0.698 119.627 118.700 0.380 0.000 2.188 252 N HA -0.161 4.579 4.740 0.000 0.000 0.184 252 N C 1.531 177.201 175.510 0.267 0.000 1.018 252 N CA 1.133 54.402 53.050 0.365 0.000 0.858 252 N CB -0.175 38.458 38.487 0.244 0.000 0.989 252 N HN 0.349 nan 8.380 nan 0.000 0.426 253 K N -0.091 120.409 120.400 0.168 0.000 2.057 253 K HA -0.131 4.190 4.320 0.000 0.000 0.207 253 K C 1.393 177.875 176.600 -0.197 0.000 1.049 253 K CA 1.215 57.439 56.287 -0.105 0.000 0.931 253 K CB -0.114 32.212 32.500 -0.290 0.000 0.714 253 K HN 0.185 nan 8.250 nan 0.000 0.440 254 W N -1.103 120.349 121.300 0.254 0.000 2.942 254 W HA 0.113 4.773 4.660 0.000 0.000 0.263 254 W C 1.782 178.261 176.519 -0.067 0.000 1.296 254 W CA -0.783 56.610 57.345 0.080 0.000 1.504 254 W CB 0.222 29.710 29.460 0.046 0.000 1.096 254 W HN 0.166 nan 8.180 nan 0.000 0.639 255 W N -2.009 119.326 121.300 0.059 0.000 2.924 255 W HA -0.003 4.658 4.660 0.000 0.000 0.273 255 W C 1.488 177.761 176.519 -0.410 0.000 1.046 255 W CA 0.756 57.924 57.345 -0.296 0.000 1.788 255 W CB -0.910 28.047 29.460 -0.839 0.000 1.127 255 W HN -0.178 nan 8.180 nan 0.000 0.571 256 Y N 0.631 121.141 120.300 0.351 0.000 2.503 256 Y HA -0.003 4.548 4.550 0.000 0.000 0.277 256 Y C 1.912 177.875 175.900 0.105 0.000 1.102 256 Y CA 0.433 58.649 58.100 0.193 0.000 1.261 256 Y CB -0.887 37.673 38.460 0.167 0.000 1.096 256 Y HN -0.175 nan 8.280 nan 0.000 0.546 257 D N 0.703 121.215 120.400 0.187 0.000 2.218 257 D HA -0.118 4.522 4.640 0.000 0.000 0.204 257 D C 2.237 178.555 176.300 0.030 0.000 0.976 257 D CA 1.718 55.764 54.000 0.077 0.000 0.853 257 D CB -0.071 40.734 40.800 0.009 0.000 0.939 257 D HN 0.445 nan 8.370 nan 0.000 0.481 258 K N 1.198 121.612 120.400 0.024 0.000 2.116 258 K HA 0.128 4.448 4.320 0.000 0.000 0.203 258 K C 1.523 178.122 176.600 -0.002 0.000 1.052 258 K CA 0.842 57.130 56.287 0.001 0.000 0.952 258 K CB -1.352 nan 32.500 nan 0.000 0.729 258 K HN 0.276 nan 8.250 nan 0.000 0.446 259 G N 1.246 110.056 108.800 0.017 0.000 2.938 259 G HA2 -0.162 3.798 3.960 0.000 0.000 0.324 259 G HA3 -0.162 3.798 3.960 0.000 0.000 0.324 259 G C 0.326 175.224 174.900 -0.002 0.000 0.220 259 G CA 0.655 45.769 45.100 0.022 0.000 1.222 259 G HN 0.687 nan 8.290 nan 0.000 0.274 260 E N 0.850 121.032 120.200 -0.030 0.000 2.490 260 E HA 0.093 4.443 4.350 0.000 0.000 0.209 260 E C 0.879 177.473 176.600 -0.010 0.000 0.971 260 E CA -0.070 56.315 56.400 -0.024 0.000 0.988 260 E CB 0.473 30.146 29.700 -0.045 0.000 1.029 260 E HN 0.568 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.598 118.600 -0.003 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.333 56.329 0.007 0.000 1.963 261 c CB 0.000 42.513 42.510 0.005 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568