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 1lb8_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT YVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEcG 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 0.000 176.617 176.600 0.029 0.000 0.988 4 K CA 0.000 56.296 56.287 0.015 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 5 T N 2.295 116.861 114.554 0.020 0.000 2.727 5 T HA 0.428 4.778 4.350 -0.001 0.000 0.298 5 T C 0.200 174.906 174.700 0.010 0.000 0.942 5 T CA -0.436 61.688 62.100 0.040 0.000 0.997 5 T CB 0.722 69.607 68.868 0.029 0.000 0.917 5 T HN 0.550 nan 8.240 nan 0.000 0.487 6 V N 5.090 125.005 119.914 0.001 0.000 2.485 6 V HA 0.058 4.178 4.120 -0.001 0.000 0.287 6 V C 0.600 176.691 176.094 -0.005 0.000 1.022 6 V CA -0.370 61.861 62.300 -0.116 0.000 1.067 6 V CB 0.540 32.095 31.823 -0.447 0.000 0.967 6 V HN 0.632 nan 8.190 nan 0.000 0.479 7 V N 6.898 126.790 119.914 -0.038 0.000 2.427 7 V HA 0.194 4.314 4.120 -0.001 0.000 0.268 7 V C 0.182 176.268 176.094 -0.013 0.000 1.046 7 V CA -0.197 62.100 62.300 -0.004 0.000 0.970 7 V CB 1.333 33.144 31.823 -0.020 0.000 1.001 7 V HN 0.620 nan 8.190 nan 0.000 0.476 8 V N 4.390 124.326 119.914 0.036 0.000 2.394 8 V HA 0.373 4.492 4.120 -0.001 0.000 0.282 8 V C 0.389 176.470 176.094 -0.022 0.000 1.031 8 V CA -0.280 62.027 62.300 0.012 0.000 0.881 8 V CB 1.751 33.621 31.823 0.078 0.000 0.982 8 V HN 0.888 nan 8.190 nan 0.000 0.451 9 T N 3.773 118.296 114.554 -0.053 0.000 2.795 9 T HA 0.614 4.963 4.350 -0.001 0.000 0.282 9 T C -0.251 174.392 174.700 -0.094 0.000 0.980 9 T CA 0.037 62.094 62.100 -0.071 0.000 1.012 9 T CB 1.217 70.045 68.868 -0.066 0.000 0.936 9 T HN 0.945 nan 8.240 nan 0.000 0.457 10 T N 3.754 118.229 114.554 -0.131 0.000 2.681 10 T HA 0.717 5.067 4.350 -0.001 0.000 0.296 10 T C -1.617 172.963 174.700 -0.200 0.000 1.157 10 T CA -0.698 61.307 62.100 -0.158 0.000 1.025 10 T CB 1.220 69.990 68.868 -0.164 0.000 1.441 10 T HN 0.673 nan 8.240 nan 0.000 0.504 11 I N 1.296 121.734 120.570 -0.220 0.000 2.769 11 I HA 0.522 4.691 4.170 -0.001 0.000 0.298 11 I C -1.109 174.906 176.117 -0.169 0.000 1.128 11 I CA -1.350 59.806 61.300 -0.238 0.000 1.031 11 I CB 1.814 39.571 38.000 -0.405 0.000 1.235 11 I HN 0.593 nan 8.210 nan 0.000 0.423 12 L N 5.864 127.011 121.223 -0.128 0.000 2.536 12 L HA 0.233 4.573 4.340 -0.001 0.000 0.282 12 L C -0.696 176.165 176.870 -0.014 0.000 1.147 12 L CA 0.426 55.228 54.840 -0.063 0.000 0.936 12 L CB -0.197 41.841 42.059 -0.035 0.000 1.279 12 L HN 0.474 nan 8.230 nan 0.000 0.461 13 E N 2.046 122.257 120.200 0.020 0.000 2.361 13 E HA 0.240 4.589 4.350 -0.001 0.000 0.270 13 E C -0.980 175.671 176.600 0.085 0.000 0.911 13 E CA -0.311 56.150 56.400 0.102 0.000 0.818 13 E CB 1.315 31.118 29.700 0.172 0.000 1.332 13 E HN 0.347 nan 8.360 nan 0.000 0.402 14 S N 5.512 121.217 115.700 0.008 0.000 2.562 14 S HA 0.209 4.679 4.470 -0.001 0.000 0.281 14 S C -1.799 172.496 174.600 -0.507 0.000 1.333 14 S CA -0.729 57.370 58.200 -0.168 0.000 1.052 14 S CB 0.815 64.001 63.200 -0.023 0.000 0.884 14 S HN 0.496 nan 8.310 nan 0.000 0.506 15 P HA 0.177 nan 4.420 nan 0.000 0.259 15 P C -0.027 176.826 177.300 -0.745 0.000 1.530 15 P CA -0.015 62.576 63.100 -0.847 0.000 1.022 15 P CB 0.011 31.057 31.700 -1.091 0.000 1.514 16 Y N 0.303 120.392 120.300 -0.352 0.000 2.153 16 Y HA -0.018 4.531 4.550 -0.001 0.000 0.289 16 Y C 1.453 177.205 175.900 -0.247 0.000 1.127 16 Y CA 1.184 59.164 58.100 -0.199 0.000 1.131 16 Y CB -0.240 38.174 38.460 -0.077 0.000 0.995 16 Y HN -0.243 nan 8.280 nan 0.000 0.505 17 V N 1.174 121.054 119.914 -0.056 0.000 2.612 17 V HA 0.350 4.470 4.120 -0.001 0.000 0.301 17 V C -0.633 175.423 176.094 -0.064 0.000 1.059 17 V CA -0.864 61.377 62.300 -0.099 0.000 0.886 17 V CB 1.674 33.428 31.823 -0.116 0.000 1.007 17 V HN 0.083 nan 8.190 nan 0.000 0.426 18 M N 4.563 124.144 119.600 -0.033 0.000 2.593 18 M HA 0.661 5.141 4.480 -0.001 0.000 0.290 18 M C -0.985 175.373 176.300 0.097 0.000 1.244 18 M CA -0.840 54.474 55.300 0.024 0.000 0.857 18 M CB 2.423 35.029 32.600 0.009 0.000 1.738 18 M HN 0.331 nan 8.290 nan 0.000 0.461 19 M N 1.972 121.603 119.600 0.052 0.000 2.162 19 M HA 0.325 4.804 4.480 -0.001 0.000 0.356 19 M C -0.271 176.069 176.300 0.068 0.000 1.303 19 M CA 0.091 55.375 55.300 -0.027 0.000 1.116 19 M CB -0.024 32.420 32.600 -0.259 0.000 1.632 19 M HN 0.505 nan 8.290 nan 0.000 0.469 20 K N 1.705 122.153 120.400 0.081 0.000 2.219 20 K HA 0.326 4.646 4.320 -0.001 0.000 0.258 20 K C 0.554 177.245 176.600 0.153 0.000 1.008 20 K CA -0.303 56.053 56.287 0.116 0.000 0.928 20 K CB 0.213 32.765 32.500 0.087 0.000 0.983 20 K HN 0.664 nan 8.250 nan 0.000 0.484 21 K N 1.843 122.310 120.400 0.112 0.000 2.448 21 K HA -0.038 4.281 4.320 -0.001 0.000 0.278 21 K C 0.325 176.949 176.600 0.040 0.000 1.009 21 K CA -0.052 56.285 56.287 0.083 0.000 0.995 21 K CB -0.355 32.179 32.500 0.057 0.000 0.917 21 K HN 0.799 nan 8.250 nan 0.000 0.481 22 N N 0.433 119.117 118.700 -0.026 0.000 2.747 22 N HA -0.209 4.530 4.740 -0.001 0.000 0.249 22 N C 0.762 176.200 175.510 -0.120 0.000 1.107 22 N CA 1.432 54.421 53.050 -0.102 0.000 0.707 22 N CB -1.829 36.627 38.487 -0.051 0.000 1.054 22 N HN 1.089 nan 8.380 nan 0.000 0.555 23 H N -0.908 118.142 119.070 -0.034 0.000 2.491 23 H HA 0.102 4.657 4.556 -0.001 0.000 0.290 23 H C 1.413 176.701 175.328 -0.066 0.000 1.050 23 H CA 1.291 57.297 56.048 -0.070 0.000 1.309 23 H CB 0.152 29.859 29.762 -0.091 0.000 1.392 23 H HN 0.162 nan 8.280 nan 0.000 0.554 24 E N 1.029 120.894 120.200 -0.557 0.000 2.219 24 E HA -0.172 4.177 4.350 -0.001 0.000 0.198 24 E C 1.630 178.163 176.600 -0.113 0.000 0.998 24 E CA 1.671 57.896 56.400 -0.291 0.000 0.818 24 E CB -0.187 29.328 29.700 -0.308 0.000 0.741 24 E HN 0.881 nan 8.360 nan 0.000 0.477 25 M N -1.168 118.371 119.600 -0.101 0.000 2.560 25 M HA 0.324 4.803 4.480 -0.001 0.000 0.297 25 M C -0.027 176.249 176.300 -0.039 0.000 1.201 25 M CA 0.072 55.338 55.300 -0.057 0.000 0.973 25 M CB 0.399 32.968 32.600 -0.052 0.000 1.401 25 M HN -0.230 nan 8.290 nan 0.000 0.497 26 L N 1.052 122.255 121.223 -0.035 0.000 2.286 26 L HA 0.759 5.098 4.340 -0.001 0.000 0.265 26 L C -0.527 176.316 176.870 -0.044 0.000 1.012 26 L CA -0.963 53.855 54.840 -0.036 0.000 0.818 26 L CB 2.072 44.109 42.059 -0.038 0.000 1.337 26 L HN 0.275 nan 8.230 nan 0.000 0.438 27 E N -0.452 119.716 120.200 -0.053 0.000 2.429 27 E HA 0.748 5.098 4.350 -0.001 0.000 0.276 27 E C -0.063 176.502 176.600 -0.059 0.000 0.953 27 E CA -0.126 56.243 56.400 -0.051 0.000 0.787 27 E CB 1.462 31.145 29.700 -0.029 0.000 1.307 27 E HN 0.797 nan 8.360 nan 0.000 0.458 28 G N 1.769 110.546 108.800 -0.039 0.000 2.564 28 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.273 28 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.273 28 G C 0.413 175.313 174.900 0.001 0.000 1.242 28 G CA 0.315 45.407 45.100 -0.013 0.000 0.951 28 G HN 0.625 nan 8.290 nan 0.000 0.564 29 N N 0.963 119.678 118.700 0.026 0.000 2.381 29 N HA -0.016 4.723 4.740 -0.001 0.000 0.182 29 N C 1.913 177.462 175.510 0.066 0.000 1.025 29 N CA 1.590 54.710 53.050 0.118 0.000 0.888 29 N CB -0.283 38.214 38.487 0.017 0.000 0.965 29 N HN 0.629 nan 8.380 nan 0.000 0.438 30 E N 0.732 120.921 120.200 -0.018 0.000 2.333 30 E HA -0.059 4.290 4.350 -0.001 0.000 0.198 30 E C 1.705 178.252 176.600 -0.089 0.000 1.007 30 E CA 0.530 56.915 56.400 -0.025 0.000 0.845 30 E CB -0.082 29.603 29.700 -0.026 0.000 0.766 30 E HN 0.354 nan 8.360 nan 0.000 0.507 31 R N -0.607 119.736 120.500 -0.262 0.000 2.189 31 R HA -0.034 4.305 4.340 -0.001 0.000 0.223 31 R C 0.015 176.026 176.300 -0.481 0.000 1.092 31 R CA 0.676 56.510 56.100 -0.443 0.000 0.989 31 R CB -0.003 29.834 30.300 -0.771 0.000 0.876 31 R HN 0.192 nan 8.270 nan 0.000 0.457 32 Y N 0.358 120.669 120.300 0.019 0.000 2.496 32 Y HA 0.324 4.873 4.550 -0.001 0.000 0.331 32 Y C 0.210 176.118 175.900 0.014 0.000 1.140 32 Y CA -1.439 56.661 58.100 -0.001 0.000 1.166 32 Y CB 1.119 39.569 38.460 -0.016 0.000 1.249 32 Y HN -0.008 nan 8.280 nan 0.000 0.479 33 E N 0.032 120.321 120.200 0.149 0.000 2.413 33 E HA 0.786 5.135 4.350 -0.001 0.000 0.277 33 E C -0.750 175.686 176.600 -0.273 0.000 0.958 33 E CA -1.062 55.372 56.400 0.057 0.000 0.779 33 E CB 2.497 32.317 29.700 0.201 0.000 1.278 33 E HN 0.943 nan 8.360 nan 0.000 0.456 34 G N 0.261 108.574 108.800 -0.812 0.000 2.361 34 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.331 34 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.331 34 G C -0.594 173.444 174.900 -1.436 0.000 1.324 34 G CA -0.296 43.802 45.100 -1.670 0.000 0.984 34 G HN 0.623 nan 8.290 nan 0.000 0.586 35 Y N 0.011 119.424 120.300 -1.479 0.000 2.097 35 Y HA -0.132 4.418 4.550 -0.000 0.000 0.282 35 Y C 3.040 178.839 175.900 -0.168 0.000 1.152 35 Y CA 3.135 60.893 58.100 -0.570 0.000 1.136 35 Y CB -0.521 37.883 38.460 -0.094 0.000 0.975 35 Y HN 0.569 nan 8.280 nan 0.000 0.498 36 C N -0.810 118.616 119.300 0.210 0.000 2.432 36 C HA -0.080 4.379 4.460 -0.001 0.000 0.282 36 C C 2.763 177.720 174.990 -0.055 0.000 1.388 36 C CA 0.845 59.925 59.018 0.104 0.000 1.777 36 C CB -1.229 26.592 27.740 0.135 0.000 1.882 36 C HN 0.516 nan 8.230 nan 0.000 0.520 37 V N 0.944 120.809 119.914 -0.082 0.000 2.379 37 V HA -0.154 3.966 4.120 -0.001 0.000 0.245 37 V C 2.095 178.194 176.094 0.009 0.000 1.044 37 V CA 2.076 64.368 62.300 -0.014 0.000 1.036 37 V CB -0.593 31.233 31.823 0.006 0.000 0.664 37 V HN 0.429 nan 8.190 nan 0.000 0.453 38 D N -0.018 120.370 120.400 -0.019 0.000 2.117 38 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 38 D C 1.950 178.204 176.300 -0.077 0.000 0.982 38 D CA 0.988 54.999 54.000 0.018 0.000 0.828 38 D CB -0.306 40.551 40.800 0.096 0.000 0.967 38 D HN 0.304 nan 8.370 nan 0.000 0.464 39 L N 1.081 122.193 121.223 -0.185 0.000 2.012 39 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 39 L C 2.121 178.868 176.870 -0.205 0.000 1.073 39 L CA 1.850 56.545 54.840 -0.242 0.000 0.748 39 L CB -0.889 40.961 42.059 -0.348 0.000 0.891 39 L HN -0.013 nan 8.230 nan 0.000 0.431 40 A N -0.534 122.168 122.820 -0.197 0.000 1.908 40 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 40 A C 2.450 179.793 177.584 -0.401 0.000 1.181 40 A CA 2.104 53.957 52.037 -0.306 0.000 0.627 40 A CB -1.221 17.625 19.000 -0.258 0.000 0.818 40 A HN 0.598 nan 8.150 nan 0.000 0.445 41 A N -0.849 121.883 122.820 -0.147 0.000 1.930 41 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 41 A C 1.985 179.517 177.584 -0.086 0.000 1.175 41 A CA 1.649 53.675 52.037 -0.019 0.000 0.627 41 A CB -0.381 18.686 19.000 0.111 0.000 0.815 41 A HN 0.441 nan 8.150 nan 0.000 0.443 42 E N 0.002 120.153 120.200 -0.082 0.000 2.072 42 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 42 E C 2.057 178.633 176.600 -0.041 0.000 0.985 42 E CA 0.835 57.215 56.400 -0.032 0.000 0.801 42 E CB -0.314 29.368 29.700 -0.030 0.000 0.750 42 E HN 0.552 nan 8.360 nan 0.000 0.452 43 I N 0.915 121.399 120.570 -0.143 0.000 2.202 43 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 43 I C 2.391 178.304 176.117 -0.340 0.000 1.091 43 I CA 1.064 62.268 61.300 -0.160 0.000 1.368 43 I CB -1.322 36.593 38.000 -0.142 0.000 1.058 43 I HN -0.049 nan 8.210 nan 0.000 0.410 44 A N 0.635 123.103 122.820 -0.588 0.000 1.933 44 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 44 A C 2.462 179.664 177.584 -0.637 0.000 1.175 44 A CA 1.795 53.162 52.037 -1.117 0.000 0.628 44 A CB -0.551 17.965 19.000 -0.807 0.000 0.814 44 A HN 0.376 nan 8.150 nan 0.000 0.444 45 K N -1.331 118.886 120.400 -0.306 0.000 2.057 45 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 45 K C 1.954 178.419 176.600 -0.226 0.000 1.050 45 K CA 1.379 57.540 56.287 -0.210 0.000 0.935 45 K CB -0.328 32.082 32.500 -0.149 0.000 0.715 45 K HN 0.642 nan 8.250 nan 0.000 0.439 46 H N -0.609 118.350 119.070 -0.184 0.000 2.423 46 H HA -0.058 4.499 4.556 0.000 0.000 0.297 46 H C 1.897 177.156 175.328 -0.115 0.000 1.075 46 H CA 1.418 57.393 56.048 -0.122 0.000 1.342 46 H CB 0.160 29.865 29.762 -0.095 0.000 1.395 46 H HN 0.322 nan 8.280 nan 0.000 0.530 47 C N -0.135 119.115 119.300 -0.083 0.000 2.696 47 C HA 0.255 4.715 4.460 -0.001 0.000 0.264 47 C C 1.463 176.439 174.990 -0.025 0.000 1.288 47 C CA 0.457 59.462 59.018 -0.021 0.000 1.717 47 C CB -0.608 27.184 27.740 0.087 0.000 1.893 47 C HN 0.754 nan 8.230 nan 0.000 0.577 48 G N 2.087 110.797 108.800 -0.151 0.000 2.351 48 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.297 48 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.297 48 G C -0.422 174.511 174.900 0.054 0.000 1.054 48 G CA 0.627 45.687 45.100 -0.066 0.000 1.123 48 G HN 0.814 nan 8.290 nan 0.000 0.512 49 F N -2.498 117.481 119.950 0.049 0.000 2.613 49 F HA 0.948 5.474 4.527 -0.001 0.000 0.310 49 F C -0.255 175.624 175.800 0.131 0.000 1.085 49 F CA -1.883 56.156 58.000 0.066 0.000 0.945 49 F CB 0.660 39.689 39.000 0.048 0.000 1.298 49 F HN 0.435 nan 8.300 nan 0.000 0.455 50 K N 1.081 121.768 120.400 0.479 0.000 2.098 50 K HA 0.786 5.106 4.320 -0.001 0.000 0.261 50 K C -1.654 175.263 176.600 0.528 0.000 0.987 50 K CA 0.045 56.557 56.287 0.375 0.000 0.916 50 K CB 0.863 33.458 32.500 0.159 0.000 1.039 50 K HN 1.176 nan 8.250 nan 0.000 0.455 51 Y N -1.864 118.565 120.300 0.215 0.000 2.655 51 Y HA 0.722 5.272 4.550 -0.000 0.000 0.336 51 Y C -0.608 175.350 175.900 0.096 0.000 1.154 51 Y CA -1.633 56.568 58.100 0.167 0.000 1.055 51 Y CB 1.765 40.386 38.460 0.269 0.000 1.295 51 Y HN 0.527 nan 8.280 nan 0.000 0.465 52 K N 2.803 123.277 120.400 0.123 0.000 2.545 52 K HA 0.492 4.812 4.320 -0.001 0.000 0.252 52 K C -1.821 174.855 176.600 0.127 0.000 0.948 52 K CA -0.527 55.781 56.287 0.036 0.000 0.827 52 K CB 1.240 33.755 32.500 0.024 0.000 1.128 52 K HN 0.904 nan 8.250 nan 0.000 0.429 53 L N 3.328 124.636 121.223 0.142 0.000 2.380 53 L HA 0.309 4.649 4.340 -0.001 0.000 0.273 53 L C 0.444 177.331 176.870 0.028 0.000 1.138 53 L CA -0.043 54.853 54.840 0.093 0.000 0.832 53 L CB 1.179 43.278 42.059 0.066 0.000 1.124 53 L HN 0.741 nan 8.230 nan 0.000 0.454 54 T N 0.322 114.845 114.554 -0.051 0.000 2.933 54 T HA 0.553 4.903 4.350 -0.001 0.000 0.305 54 T C -0.518 174.107 174.700 -0.124 0.000 1.092 54 T CA -0.880 61.192 62.100 -0.047 0.000 1.008 54 T CB 1.610 70.474 68.868 -0.008 0.000 1.102 54 T HN 0.147 nan 8.240 nan 0.000 0.469 55 I N 3.043 123.543 120.570 -0.117 0.000 2.441 55 I HA 0.225 4.394 4.170 -0.001 0.000 0.287 55 I C 1.107 177.175 176.117 -0.082 0.000 1.049 55 I CA -1.108 60.112 61.300 -0.134 0.000 1.381 55 I CB 1.100 39.039 38.000 -0.101 0.000 1.409 55 I HN 0.712 nan 8.210 nan 0.000 0.523 56 V N 7.779 127.634 119.914 -0.098 0.000 2.539 56 V HA 0.047 4.167 4.120 -0.001 0.000 0.300 56 V C 1.654 177.721 176.094 -0.046 0.000 1.019 56 V CA 0.826 63.084 62.300 -0.070 0.000 1.160 56 V CB 0.698 32.466 31.823 -0.092 0.000 0.901 56 V HN 1.042 nan 8.190 nan 0.000 0.481 57 G N 5.392 114.179 108.800 -0.021 0.000 2.547 57 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.221 57 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.221 57 G C 0.882 175.778 174.900 -0.007 0.000 1.140 57 G CA 1.086 46.181 45.100 -0.009 0.000 0.760 57 G HN 1.052 nan 8.290 nan 0.000 0.583 58 D N -0.749 119.649 120.400 -0.004 0.000 2.328 58 D HA 0.244 4.884 4.640 -0.001 0.000 0.221 58 D C 1.673 177.970 176.300 -0.005 0.000 1.072 58 D CA 0.446 54.448 54.000 0.003 0.000 0.850 58 D CB -0.671 40.140 40.800 0.018 0.000 0.922 58 D HN 0.525 nan 8.370 nan 0.000 0.516 59 G N 0.366 109.147 108.800 -0.032 0.000 2.233 59 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.270 59 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.270 59 G C 0.075 174.931 174.900 -0.072 0.000 1.011 59 G CA 0.693 45.759 45.100 -0.057 0.000 0.762 59 G HN 0.508 nan 8.290 nan 0.000 0.511 60 K N -1.771 118.595 120.400 -0.057 0.000 2.221 60 K HA 0.610 4.930 4.320 -0.001 0.000 0.243 60 K C 0.661 177.214 176.600 -0.078 0.000 0.968 60 K CA -1.089 55.193 56.287 -0.010 0.000 0.846 60 K CB 1.111 33.656 32.500 0.074 0.000 1.141 60 K HN -0.001 nan 8.250 nan 0.000 0.434 61 Y N 0.544 120.880 120.300 0.061 0.000 2.184 61 Y HA 0.063 4.612 4.550 -0.001 0.000 0.290 61 Y C 1.121 177.081 175.900 0.101 0.000 1.129 61 Y CA 1.189 59.325 58.100 0.059 0.000 1.144 61 Y CB 0.456 38.949 38.460 0.054 0.000 0.995 61 Y HN 0.783 nan 8.280 nan 0.000 0.513 62 G N -0.796 108.182 108.800 0.297 0.000 2.380 62 G HA2 0.486 4.445 3.960 -0.001 0.000 0.250 62 G HA3 0.486 4.445 3.960 -0.001 0.000 0.250 62 G C -1.716 173.413 174.900 0.382 0.000 1.578 62 G CA -0.516 44.776 45.100 0.320 0.000 0.974 62 G HN 0.467 nan 8.290 nan 0.000 0.680 63 A N 2.219 125.237 122.820 0.329 0.000 2.606 63 A HA 0.910 5.230 4.320 -0.001 0.000 0.293 63 A C -0.284 177.082 177.584 -0.364 0.000 1.082 63 A CA -0.759 51.332 52.037 0.089 0.000 0.685 63 A CB 1.666 20.678 19.000 0.020 0.000 1.284 63 A HN 1.146 nan 8.150 nan 0.000 0.408 64 R N 1.557 121.484 120.500 -0.955 0.000 2.216 64 R HA 0.171 4.510 4.340 -0.001 0.000 0.332 64 R C -0.829 175.168 176.300 -0.504 0.000 1.056 64 R CA -0.430 54.954 56.100 -1.194 0.000 0.901 64 R CB 0.403 29.850 30.300 -1.421 0.000 1.039 64 R HN 0.813 nan 8.270 nan 0.000 0.456 65 D N 3.650 123.848 120.400 -0.337 0.000 2.487 65 D HA -0.069 4.570 4.640 -0.001 0.000 0.243 65 D C 0.830 177.036 176.300 -0.157 0.000 1.154 65 D CA 0.362 54.256 54.000 -0.177 0.000 0.876 65 D CB 1.285 42.019 40.800 -0.111 0.000 1.161 65 D HN 0.704 nan 8.370 nan 0.000 0.478 66 A N 4.813 127.567 122.820 -0.111 0.000 1.978 66 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 66 A C 1.664 179.214 177.584 -0.057 0.000 1.170 66 A CA 1.361 53.351 52.037 -0.078 0.000 0.636 66 A CB 0.023 nan 19.000 nan 0.000 0.810 66 A HN 0.648 nan 8.150 nan 0.000 0.448 67 D N -0.609 119.760 120.400 -0.050 0.000 2.165 67 D HA -0.086 4.554 4.640 -0.001 0.000 0.213 67 D C 2.275 178.553 176.300 -0.037 0.000 0.983 67 D CA 2.240 56.219 54.000 -0.035 0.000 0.881 67 D CB -0.938 39.846 40.800 -0.027 0.000 1.028 67 D HN 0.558 nan 8.370 nan 0.000 0.457 68 T N -1.082 113.446 114.554 -0.043 0.000 3.035 68 T HA -0.027 4.323 4.350 -0.001 0.000 0.268 68 T C 0.969 175.644 174.700 -0.042 0.000 1.109 68 T CA 0.521 62.598 62.100 -0.037 0.000 1.119 68 T CB -0.003 68.842 68.868 -0.038 0.000 0.900 68 T HN 0.145 nan 8.240 nan 0.000 0.503 69 K N 0.386 120.738 120.400 -0.079 0.000 3.230 69 K HA -0.119 4.201 4.320 -0.001 0.000 0.285 69 K C -0.481 176.055 176.600 -0.107 0.000 1.196 69 K CA 0.423 56.642 56.287 -0.113 0.000 0.838 69 K CB -1.971 30.499 32.500 -0.049 0.000 1.262 69 K HN 0.562 nan 8.250 nan 0.000 0.492 70 I N 0.237 120.755 120.570 -0.086 0.000 2.437 70 I HA 0.239 4.409 4.170 -0.001 0.000 0.298 70 I C 0.471 176.582 176.117 -0.010 0.000 0.984 70 I CA -0.760 60.568 61.300 0.045 0.000 1.214 70 I CB 0.714 38.727 38.000 0.021 0.000 1.365 70 I HN -0.020 nan 8.210 nan 0.000 0.469 71 W N 5.200 126.658 121.300 0.265 0.000 2.316 71 W HA 0.226 4.886 4.660 -0.000 0.000 0.311 71 W C 0.358 177.003 176.519 0.210 0.000 1.217 71 W CA -0.108 57.353 57.345 0.193 0.000 1.199 71 W CB 0.581 30.107 29.460 0.111 0.000 1.202 71 W HN 0.507 nan 8.180 nan 0.000 0.528 72 N N 1.583 120.475 118.700 0.320 0.000 2.725 72 N HA 0.797 5.537 4.740 -0.001 0.000 0.312 72 N C 0.596 176.237 175.510 0.218 0.000 1.295 72 N CA -0.038 53.142 53.050 0.216 0.000 0.914 72 N CB -0.160 38.396 38.487 0.116 0.000 1.177 72 N HN 0.668 nan 8.380 nan 0.000 0.601 73 G N -0.846 108.033 108.800 0.133 0.000 2.641 73 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 73 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 73 G C 0.596 175.537 174.900 0.068 0.000 1.315 73 G CA 0.482 45.635 45.100 0.088 0.000 0.907 73 G HN 0.682 nan 8.290 nan 0.000 0.572 74 M N -0.496 119.115 119.600 0.018 0.000 2.202 74 M HA -0.113 4.366 4.480 -0.001 0.000 0.262 74 M C 2.735 179.028 176.300 -0.011 0.000 1.063 74 M CA 1.931 57.223 55.300 -0.014 0.000 1.097 74 M CB -0.516 32.057 32.600 -0.044 0.000 1.382 74 M HN 0.395 nan 8.290 nan 0.000 0.413 75 V N 0.168 120.099 119.914 0.029 0.000 2.295 75 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 75 V C 2.600 178.653 176.094 -0.069 0.000 1.049 75 V CA 2.229 64.490 62.300 -0.066 0.000 1.024 75 V CB -1.754 30.059 31.823 -0.016 0.000 0.648 75 V HN 0.615 nan 8.190 nan 0.000 0.447 76 G N -0.359 108.520 108.800 0.132 0.000 2.446 76 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 76 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 76 G C 1.435 176.431 174.900 0.160 0.000 1.168 76 G CA 0.947 46.195 45.100 0.246 0.000 0.771 76 G HN 0.586 nan 8.290 nan 0.000 0.551 77 E N 0.025 120.283 120.200 0.095 0.000 2.160 77 E HA -0.059 4.291 4.350 -0.001 0.000 0.195 77 E C 2.537 179.122 176.600 -0.026 0.000 0.991 77 E CA 0.501 56.934 56.400 0.054 0.000 0.810 77 E CB -0.136 29.573 29.700 0.016 0.000 0.742 77 E HN 0.438 nan 8.360 nan 0.000 0.466 78 L N 0.223 121.383 121.223 -0.105 0.000 2.095 78 L HA -0.104 4.236 4.340 -0.001 0.000 0.204 78 L C 2.468 179.201 176.870 -0.229 0.000 1.080 78 L CA 0.456 55.195 54.840 -0.168 0.000 0.759 78 L CB -0.255 41.670 42.059 -0.223 0.000 0.914 78 L HN 0.000 nan 8.230 nan 0.000 0.439 79 V N -1.008 118.699 119.914 -0.346 0.000 2.407 79 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 79 V C 1.718 177.463 176.094 -0.580 0.000 1.055 79 V CA 1.714 63.688 62.300 -0.543 0.000 1.049 79 V CB -0.664 30.676 31.823 -0.806 0.000 0.662 79 V HN 0.374 nan 8.190 nan 0.000 0.455 80 Y N 0.188 120.470 120.300 -0.030 0.000 2.468 80 Y HA 0.483 5.033 4.550 -0.001 0.000 0.268 80 Y C 1.828 177.714 175.900 -0.024 0.000 1.177 80 Y CA 0.074 58.166 58.100 -0.012 0.000 1.265 80 Y CB -0.093 38.374 38.460 0.011 0.000 1.103 80 Y HN 0.297 nan 8.280 nan 0.000 0.522 81 G N 0.042 108.851 108.800 0.014 0.000 2.136 81 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 81 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 81 G C 1.266 176.172 174.900 0.010 0.000 0.989 81 G CA 0.349 45.448 45.100 -0.001 0.000 0.682 81 G HN 0.229 nan 8.290 nan 0.000 0.522 82 K N -0.208 120.210 120.400 0.029 0.000 2.418 82 K HA 0.531 4.851 4.320 -0.001 0.000 0.195 82 K C 1.110 177.705 176.600 -0.009 0.000 1.035 82 K CA 1.198 57.498 56.287 0.021 0.000 1.003 82 K CB 0.371 32.898 32.500 0.045 0.000 0.793 82 K HN 1.224 nan 8.250 nan 0.000 0.494 83 A N 0.499 123.299 122.820 -0.033 0.000 2.587 83 A HA 0.429 4.749 4.320 -0.001 0.000 0.293 83 A C -0.513 177.022 177.584 -0.082 0.000 1.087 83 A CA -0.665 51.340 52.037 -0.053 0.000 0.692 83 A CB 1.162 20.129 19.000 -0.055 0.000 1.291 83 A HN -0.068 nan 8.150 nan 0.000 0.407 84 D N -0.057 120.284 120.400 -0.097 0.000 2.338 84 D HA 0.202 4.842 4.640 -0.001 0.000 0.208 84 D C 0.111 176.320 176.300 -0.152 0.000 0.997 84 D CA 1.161 55.082 54.000 -0.132 0.000 0.880 84 D CB 0.840 41.544 40.800 -0.160 0.000 0.980 84 D HN 0.478 nan 8.370 nan 0.000 0.509 85 I N -0.206 120.283 120.570 -0.135 0.000 2.842 85 I HA 0.423 4.593 4.170 -0.001 0.000 0.297 85 I C -2.026 174.031 176.117 -0.100 0.000 1.380 85 I CA -0.817 60.405 61.300 -0.130 0.000 1.018 85 I CB 2.173 40.089 38.000 -0.140 0.000 1.311 85 I HN -0.204 nan 8.210 nan 0.000 0.439 86 A N 7.927 130.689 122.820 -0.096 0.000 2.287 86 A HA 0.799 5.119 4.320 -0.001 0.000 0.317 86 A C -0.977 176.588 177.584 -0.031 0.000 1.220 86 A CA -0.419 51.577 52.037 -0.069 0.000 0.835 86 A CB 0.582 19.536 19.000 -0.076 0.000 1.180 86 A HN 0.569 nan 8.150 nan 0.000 0.500 87 I N 2.551 123.097 120.570 -0.042 0.000 2.495 87 I HA 0.589 4.759 4.170 -0.001 0.000 0.277 87 I C 0.180 176.272 176.117 -0.042 0.000 1.045 87 I CA 0.069 61.340 61.300 -0.048 0.000 1.135 87 I CB 1.128 39.069 38.000 -0.099 0.000 1.241 87 I HN 0.796 nan 8.210 nan 0.000 0.469 88 A N 7.307 130.136 122.820 0.015 0.000 2.536 88 A HA 0.738 5.057 4.320 -0.001 0.000 0.293 88 A C -2.786 174.739 177.584 -0.097 0.000 1.119 88 A CA -0.869 51.142 52.037 -0.043 0.000 0.654 88 A CB 1.226 20.171 19.000 -0.091 0.000 1.291 88 A HN 0.322 nan 8.150 nan 0.000 0.439 89 P HA 0.279 nan 4.420 nan 0.000 0.226 89 P C -0.798 175.989 177.300 -0.856 0.000 1.783 89 P CA 0.159 62.496 63.100 -1.272 0.000 0.980 89 P CB -0.440 30.223 31.700 -1.728 0.000 1.967 90 L N 1.834 122.896 121.223 -0.268 0.000 2.260 90 L HA 0.320 4.659 4.340 -0.001 0.000 0.289 90 L C 0.095 177.036 176.870 0.119 0.000 1.057 90 L CA 0.123 55.007 54.840 0.074 0.000 0.811 90 L CB 0.656 42.863 42.059 0.247 0.000 1.184 90 L HN -0.055 nan 8.230 nan 0.000 0.429 91 T N 6.251 120.860 114.554 0.091 0.000 2.916 91 T HA 0.295 4.644 4.350 -0.001 0.000 0.303 91 T C 0.523 175.066 174.700 -0.261 0.000 1.025 91 T CA 0.105 62.215 62.100 0.017 0.000 1.142 91 T CB 0.114 68.961 68.868 -0.034 0.000 0.947 91 T HN 0.422 nan 8.240 nan 0.000 0.544 92 I N 4.241 124.500 120.570 -0.517 0.000 2.379 92 I HA 0.245 4.415 4.170 -0.001 0.000 0.290 92 I C 1.053 176.883 176.117 -0.478 0.000 1.063 92 I CA -0.105 60.598 61.300 -0.995 0.000 1.351 92 I CB 0.245 37.765 38.000 -0.800 0.000 1.410 92 I HN 0.746 nan 8.210 nan 0.000 0.505 93 T N 1.748 116.102 114.554 -0.333 0.000 2.865 93 T HA 0.258 4.607 4.350 -0.001 0.000 0.294 93 T C 0.579 175.308 174.700 0.049 0.000 1.119 93 T CA -0.643 61.418 62.100 -0.065 0.000 1.007 93 T CB 1.369 70.254 68.868 0.028 0.000 1.225 93 T HN 0.463 nan 8.240 nan 0.000 0.515 94 Y N 1.863 122.161 120.300 -0.004 0.000 2.070 94 Y HA -0.145 4.405 4.550 -0.000 0.000 0.280 94 Y C 2.540 178.484 175.900 0.073 0.000 1.148 94 Y CA 2.839 60.955 58.100 0.026 0.000 1.125 94 Y CB -0.760 37.711 38.460 0.017 0.000 0.975 94 Y HN 0.513 nan 8.280 nan 0.000 0.492 95 V N -0.782 119.274 119.914 0.238 0.000 2.469 95 V HA -0.258 3.862 4.120 -0.001 0.000 0.251 95 V C 2.200 178.378 176.094 0.141 0.000 1.064 95 V CA 2.171 64.608 62.300 0.227 0.000 1.066 95 V CB -0.864 31.191 31.823 0.386 0.000 0.667 95 V HN 0.347 nan 8.190 nan 0.000 0.461 96 R N 0.214 120.782 120.500 0.113 0.000 2.075 96 R HA -0.061 4.278 4.340 -0.001 0.000 0.226 96 R C 2.431 178.721 176.300 -0.017 0.000 1.114 96 R CA 1.412 57.504 56.100 -0.014 0.000 0.972 96 R CB -0.367 30.078 30.300 0.241 0.000 0.869 96 R HN 0.562 nan 8.270 nan 0.000 0.437 97 E N 1.402 121.661 120.200 0.098 0.000 2.209 97 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 97 E C 1.259 177.783 176.600 -0.126 0.000 0.993 97 E CA 1.370 57.807 56.400 0.063 0.000 0.819 97 E CB 0.067 29.788 29.700 0.034 0.000 0.745 97 E HN 0.332 nan 8.360 nan 0.000 0.477 98 E N -0.802 119.271 120.200 -0.211 0.000 2.274 98 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 98 E C 1.683 178.164 176.600 -0.198 0.000 0.996 98 E CA 1.255 57.526 56.400 -0.216 0.000 0.840 98 E CB 0.272 29.848 29.700 -0.206 0.000 0.772 98 E HN 0.384 nan 8.360 nan 0.000 0.491 99 V N -1.718 118.021 119.914 -0.291 0.000 3.556 99 V HA 0.295 4.415 4.120 -0.001 0.000 0.287 99 V C 0.559 176.411 176.094 -0.404 0.000 1.422 99 V CA -0.384 61.688 62.300 -0.379 0.000 1.038 99 V CB -0.290 31.159 31.823 -0.624 0.000 0.850 99 V HN 0.128 nan 8.190 nan 0.000 0.437 100 I N -3.137 117.203 120.570 -0.383 0.000 3.102 100 I HA 0.729 4.898 4.170 -0.001 0.000 0.310 100 I C -1.647 174.242 176.117 -0.379 0.000 1.246 100 I CA -0.804 60.247 61.300 -0.416 0.000 0.979 100 I CB 2.191 39.856 38.000 -0.558 0.000 1.267 100 I HN -0.197 nan 8.210 nan 0.000 0.451 101 D N 1.843 122.017 120.400 -0.377 0.000 2.229 101 D HA 0.601 5.241 4.640 -0.001 0.000 0.249 101 D C -1.354 174.713 176.300 -0.389 0.000 1.027 101 D CA 0.277 54.122 54.000 -0.257 0.000 0.923 101 D CB 1.984 42.693 40.800 -0.152 0.000 1.174 101 D HN 0.302 nan 8.370 nan 0.000 0.443 102 F N 0.243 120.166 119.950 -0.045 0.000 2.565 102 F HA 0.230 4.757 4.527 -0.001 0.000 0.313 102 F C 0.895 176.697 175.800 0.004 0.000 1.091 102 F CA -0.813 57.178 58.000 -0.014 0.000 0.915 102 F CB 1.639 40.629 39.000 -0.016 0.000 1.208 102 F HN 0.142 nan 8.300 nan 0.000 0.453 103 S N 2.140 117.990 115.700 0.250 0.000 2.655 103 S HA 0.474 4.944 4.470 -0.001 0.000 0.265 103 S C -0.135 174.558 174.600 0.155 0.000 1.240 103 S CA -1.019 57.279 58.200 0.163 0.000 0.986 103 S CB 0.671 63.968 63.200 0.162 0.000 0.985 103 S HN 0.381 nan 8.310 nan 0.000 0.562 104 K N 1.756 122.217 120.400 0.102 0.000 2.276 104 K HA 0.297 4.617 4.320 -0.001 0.000 0.259 104 K C -2.371 174.276 176.600 0.078 0.000 1.001 104 K CA -1.979 54.344 56.287 0.061 0.000 0.927 104 K CB -0.518 32.006 32.500 0.039 0.000 0.969 104 K HN 0.536 nan 8.250 nan 0.000 0.490 105 P HA -0.039 nan 4.420 nan 0.000 0.265 105 P C 0.112 177.424 177.300 0.020 0.000 1.193 105 P CA 0.166 63.226 63.100 -0.067 0.000 0.765 105 P CB 0.093 31.688 31.700 -0.174 0.000 0.823 106 F N 1.170 121.168 119.950 0.080 0.000 2.749 106 F HA 0.506 5.033 4.527 0.000 0.000 0.300 106 F C 0.577 176.449 175.800 0.119 0.000 1.103 106 F CA -0.441 57.628 58.000 0.114 0.000 1.342 106 F CB 0.199 39.305 39.000 0.177 0.000 1.098 106 F HN 0.124 nan 8.300 nan 0.000 0.586 107 M N 0.326 119.735 119.600 -0.319 0.000 2.414 107 M HA 0.471 4.950 4.480 -0.001 0.000 0.287 107 M C -1.573 174.461 176.300 -0.444 0.000 1.181 107 M CA -0.309 54.821 55.300 -0.284 0.000 0.933 107 M CB 2.178 34.638 32.600 -0.234 0.000 1.732 107 M HN -0.107 nan 8.290 nan 0.000 0.486 108 S N 4.625 120.112 115.700 -0.354 0.000 2.593 108 S HA 0.932 5.402 4.470 -0.001 0.000 0.297 108 S C -1.101 173.254 174.600 -0.409 0.000 1.112 108 S CA -0.776 57.205 58.200 -0.365 0.000 1.043 108 S CB 1.682 64.740 63.200 -0.236 0.000 1.054 108 S HN 0.606 nan 8.310 nan 0.000 0.516 109 L N -0.815 120.158 121.223 -0.416 0.000 3.133 109 L HA 0.992 5.332 4.340 -0.001 0.000 0.289 109 L C -0.585 176.093 176.870 -0.321 0.000 1.012 109 L CA -0.736 53.883 54.840 -0.368 0.000 1.001 109 L CB 0.828 42.598 42.059 -0.481 0.000 1.580 109 L HN 0.818 nan 8.230 nan 0.000 0.373 110 G N -0.255 108.379 108.800 -0.277 0.000 2.623 110 G HA2 0.606 4.565 3.960 -0.001 0.000 0.290 110 G HA3 0.606 4.565 3.960 -0.001 0.000 0.290 110 G C -1.405 173.326 174.900 -0.282 0.000 1.437 110 G CA -0.790 44.133 45.100 -0.294 0.000 0.798 110 G HN 0.665 nan 8.290 nan 0.000 0.488 111 I N 1.386 121.726 120.570 -0.383 0.000 2.634 111 I HA 0.393 4.563 4.170 -0.001 0.000 0.284 111 I C 0.877 176.862 176.117 -0.220 0.000 1.124 111 I CA 0.260 61.357 61.300 -0.338 0.000 1.417 111 I CB 1.341 39.018 38.000 -0.538 0.000 1.396 111 I HN 0.644 nan 8.210 nan 0.000 0.571 112 S N 5.880 121.501 115.700 -0.133 0.000 2.671 112 S HA 0.679 5.148 4.470 -0.001 0.000 0.277 112 S C -0.827 173.747 174.600 -0.043 0.000 1.165 112 S CA -0.981 57.177 58.200 -0.071 0.000 0.822 112 S CB 1.619 64.791 63.200 -0.047 0.000 1.150 112 S HN 0.393 nan 8.310 nan 0.000 0.479 113 I N 1.599 122.158 120.570 -0.019 0.000 2.377 113 I HA 0.415 4.584 4.170 -0.001 0.000 0.293 113 I C -0.277 175.842 176.117 0.004 0.000 0.987 113 I CA -0.511 60.779 61.300 -0.017 0.000 1.185 113 I CB 1.683 39.670 38.000 -0.023 0.000 1.341 113 I HN 0.641 nan 8.210 nan 0.000 0.455 114 M N 8.551 128.164 119.600 0.021 0.000 2.227 114 M HA 0.632 5.112 4.480 -0.001 0.000 0.335 114 M C -1.186 175.151 176.300 0.061 0.000 1.053 114 M CA -0.527 54.815 55.300 0.070 0.000 0.973 114 M CB 1.485 34.174 32.600 0.149 0.000 1.623 114 M HN 0.634 nan 8.290 nan 0.000 0.434 115 I N 0.927 121.528 120.570 0.053 0.000 2.934 115 I HA 0.588 4.758 4.170 -0.001 0.000 0.306 115 I C -1.194 174.957 176.117 0.058 0.000 1.110 115 I CA -1.115 60.211 61.300 0.043 0.000 1.019 115 I CB 2.061 40.071 38.000 0.017 0.000 1.227 115 I HN 0.708 nan 8.210 nan 0.000 0.434 116 K N 3.259 123.695 120.400 0.060 0.000 2.276 116 K HA 0.286 4.606 4.320 -0.001 0.000 0.283 116 K C -0.388 176.237 176.600 0.041 0.000 1.044 116 K CA -0.471 55.851 56.287 0.058 0.000 0.944 116 K CB 0.799 33.338 32.500 0.064 0.000 1.012 116 K HN 0.592 nan 8.250 nan 0.000 0.472 117 K N 1.934 122.355 120.400 0.036 0.000 2.569 117 K HA -0.115 4.204 4.320 -0.001 0.000 0.280 117 K C 0.845 177.459 176.600 0.023 0.000 0.984 117 K CA 1.353 57.656 56.287 0.027 0.000 1.064 117 K CB 0.158 32.672 32.500 0.024 0.000 0.866 117 K HN 0.996 nan 8.250 nan 0.000 0.492 118 G N 2.052 110.864 108.800 0.018 0.000 2.234 118 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.235 118 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.235 118 G C 0.248 175.156 174.900 0.014 0.000 0.997 118 G CA 0.049 45.158 45.100 0.015 0.000 0.623 118 G HN 0.591 nan 8.290 nan 0.000 0.514 119 T N 3.095 117.658 114.554 0.016 0.000 2.928 119 T HA 0.419 4.768 4.350 -0.001 0.000 0.305 119 T C -1.743 172.958 174.700 0.002 0.000 1.035 119 T CA 0.217 62.324 62.100 0.012 0.000 1.145 119 T CB 1.325 70.201 68.868 0.014 0.000 0.963 119 T HN 0.078 nan 8.240 nan 0.000 0.545 120 P HA 0.259 nan 4.420 nan 0.000 0.238 120 P C -0.772 176.516 177.300 -0.020 0.000 1.714 120 P CA 0.100 63.195 63.100 -0.009 0.000 0.908 120 P CB -0.193 31.502 31.700 -0.007 0.000 1.893 121 I N 0.624 121.180 120.570 -0.023 0.000 2.647 121 I HA 0.237 4.406 4.170 -0.001 0.000 0.295 121 I C 0.882 176.983 176.117 -0.028 0.000 1.078 121 I CA -0.602 60.674 61.300 -0.039 0.000 1.048 121 I CB 2.414 40.376 38.000 -0.063 0.000 1.239 121 I HN 0.045 nan 8.210 nan 0.000 0.421 122 E N 2.303 122.486 120.200 -0.028 0.000 2.633 122 E HA 0.118 4.468 4.350 -0.001 0.000 0.222 122 E C -0.043 176.550 176.600 -0.011 0.000 0.899 122 E CA 0.012 56.404 56.400 -0.015 0.000 1.292 122 E CB 1.250 30.944 29.700 -0.010 0.000 1.257 122 E HN 0.678 nan 8.360 nan 0.000 0.626 123 S N -0.882 114.807 115.700 -0.019 0.000 2.671 123 S HA 0.661 5.131 4.470 -0.001 0.000 0.277 123 S C 0.705 175.300 174.600 -0.007 0.000 1.165 123 S CA -0.324 57.877 58.200 0.001 0.000 0.822 123 S CB 1.455 64.660 63.200 0.008 0.000 1.150 123 S HN -0.008 nan 8.310 nan 0.000 0.479 124 A N 0.566 123.422 122.820 0.060 0.000 1.930 124 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 124 A C 1.945 179.546 177.584 0.030 0.000 1.175 124 A CA 1.775 53.870 52.037 0.098 0.000 0.627 124 A CB -1.217 18.012 19.000 0.382 0.000 0.815 124 A HN 0.965 nan 8.150 nan 0.000 0.443 125 E N -0.092 120.121 120.200 0.022 0.000 2.058 125 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 125 E C 1.380 177.957 176.600 -0.039 0.000 0.997 125 E CA 1.522 57.913 56.400 -0.016 0.000 0.801 125 E CB -0.136 29.549 29.700 -0.025 0.000 0.746 125 E HN 0.536 nan 8.360 nan 0.000 0.450 126 D N 0.422 120.793 120.400 -0.049 0.000 2.106 126 D HA -0.196 4.443 4.640 -0.001 0.000 0.191 126 D C 2.092 178.329 176.300 -0.106 0.000 0.997 126 D CA 0.987 54.948 54.000 -0.064 0.000 0.834 126 D CB -0.360 40.404 40.800 -0.060 0.000 0.956 126 D HN 0.239 nan 8.370 nan 0.000 0.448 127 L N 0.870 121.982 121.223 -0.185 0.000 2.012 127 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 127 L C 2.508 179.234 176.870 -0.239 0.000 1.073 127 L CA 1.570 56.196 54.840 -0.358 0.000 0.748 127 L CB -0.643 40.960 42.059 -0.761 0.000 0.891 127 L HN 0.099 nan 8.230 nan 0.000 0.431 128 S N -0.684 114.943 115.700 -0.121 0.000 2.474 128 S HA -0.150 4.320 4.470 -0.001 0.000 0.235 128 S C 1.567 176.169 174.600 0.003 0.000 0.997 128 S CA 0.772 58.985 58.200 0.022 0.000 0.949 128 S CB -0.245 62.994 63.200 0.065 0.000 0.766 128 S HN 0.423 nan 8.310 nan 0.000 0.517 129 K N 0.992 121.375 120.400 -0.029 0.000 2.437 129 K HA 0.197 4.517 4.320 -0.001 0.000 0.205 129 K C -0.044 176.536 176.600 -0.033 0.000 1.026 129 K CA -0.144 56.128 56.287 -0.024 0.000 1.153 129 K CB 0.332 32.818 32.500 -0.023 0.000 0.863 129 K HN 0.676 nan 8.250 nan 0.000 0.502 130 Q N -2.090 117.681 119.800 -0.048 0.000 2.501 130 Q HA 0.373 4.712 4.340 -0.001 0.000 0.288 130 Q C -0.045 175.908 176.000 -0.078 0.000 1.051 130 Q CA -0.851 54.922 55.803 -0.051 0.000 0.788 130 Q CB 1.428 30.138 28.738 -0.047 0.000 1.469 130 Q HN -0.154 nan 8.270 nan 0.000 0.416 131 T N -0.807 113.706 114.554 -0.068 0.000 3.058 131 T HA 0.081 4.431 4.350 -0.001 0.000 0.278 131 T C 0.656 175.328 174.700 -0.046 0.000 0.974 131 T CA 0.417 62.461 62.100 -0.093 0.000 0.893 131 T CB 0.287 69.122 68.868 -0.056 0.000 1.138 131 T HN 0.684 nan 8.240 nan 0.000 0.529 132 E N 1.957 122.143 120.200 -0.023 0.000 2.046 132 E HA 0.077 4.427 4.350 -0.001 0.000 0.190 132 E C 0.270 176.885 176.600 0.024 0.000 0.982 132 E CA 0.849 57.251 56.400 0.002 0.000 0.800 132 E CB -0.078 29.623 29.700 0.002 0.000 0.756 132 E HN 0.491 nan 8.360 nan 0.000 0.449 133 I N 1.661 122.245 120.570 0.024 0.000 2.297 133 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 133 I C 0.182 176.379 176.117 0.133 0.000 1.033 133 I CA -0.781 60.559 61.300 0.067 0.000 1.253 133 I CB 1.269 39.288 38.000 0.032 0.000 1.396 133 I HN 0.097 nan 8.210 nan 0.000 0.476 134 A N 7.025 129.959 122.820 0.190 0.000 2.296 134 A HA 0.678 4.998 4.320 -0.001 0.000 0.264 134 A C -0.824 176.953 177.584 0.321 0.000 1.097 134 A CA 0.095 52.292 52.037 0.266 0.000 0.811 134 A CB 0.414 19.613 19.000 0.332 0.000 1.072 134 A HN 0.737 nan 8.150 nan 0.000 0.495 135 Y N -3.033 117.354 120.300 0.145 0.000 2.521 135 Y HA 0.633 5.182 4.550 -0.001 0.000 0.326 135 Y C -0.216 175.709 175.900 0.042 0.000 1.176 135 Y CA -0.560 57.452 58.100 -0.148 0.000 1.079 135 Y CB 0.368 38.728 38.460 -0.167 0.000 1.341 135 Y HN 1.147 nan 8.280 nan 0.000 0.456 136 G N 0.334 109.220 108.800 0.144 0.000 2.827 136 G HA2 0.723 4.682 3.960 -0.001 0.000 0.296 136 G HA3 0.723 4.682 3.960 -0.001 0.000 0.296 136 G C -1.147 173.988 174.900 0.393 0.000 1.362 136 G CA -0.453 44.728 45.100 0.136 0.000 0.809 136 G HN 1.241 nan 8.290 nan 0.000 0.522 137 T N -2.662 112.229 114.554 0.561 0.000 2.742 137 T HA 0.675 5.025 4.350 -0.001 0.000 0.282 137 T C -0.612 174.512 174.700 0.707 0.000 1.025 137 T CA -0.617 61.831 62.100 0.580 0.000 1.020 137 T CB 1.441 70.618 68.868 0.514 0.000 1.317 137 T HN 0.830 nan 8.240 nan 0.000 0.538 138 L N 1.140 122.671 121.223 0.514 0.000 2.436 138 L HA 0.515 4.854 4.340 -0.001 0.000 0.265 138 L C -0.256 176.789 176.870 0.292 0.000 1.168 138 L CA 0.124 55.220 54.840 0.427 0.000 0.815 138 L CB 0.251 42.506 42.059 0.325 0.000 1.109 138 L HN 0.673 nan 8.230 nan 0.000 0.462 139 D N 1.001 121.534 120.400 0.221 0.000 2.294 139 D HA 0.335 4.975 4.640 -0.001 0.000 0.250 139 D C 0.038 176.403 176.300 0.108 0.000 1.058 139 D CA 0.395 54.448 54.000 0.088 0.000 0.950 139 D CB 1.432 42.273 40.800 0.069 0.000 1.158 139 D HN 0.657 nan 8.370 nan 0.000 0.453 140 S N -0.598 115.135 115.700 0.055 0.000 3.641 140 S HA -0.065 4.405 4.470 -0.001 0.000 0.346 140 S C 0.356 175.045 174.600 0.149 0.000 1.074 140 S CA 0.627 58.881 58.200 0.091 0.000 1.026 140 S CB -1.500 61.767 63.200 0.112 0.000 0.908 140 S HN 0.768 nan 8.310 nan 0.000 0.479 141 G N 0.587 109.455 108.800 0.114 0.000 2.788 141 G HA2 0.656 4.616 3.960 -0.001 0.000 0.293 141 G HA3 0.656 4.616 3.960 -0.001 0.000 0.293 141 G C 0.534 175.474 174.900 0.066 0.000 1.392 141 G CA 0.082 45.245 45.100 0.104 0.000 0.810 141 G HN 0.704 nan 8.290 nan 0.000 0.508 142 S N -1.187 114.528 115.700 0.026 0.000 2.423 142 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 142 S C 1.996 176.605 174.600 0.016 0.000 1.014 142 S CA 2.228 60.437 58.200 0.015 0.000 0.965 142 S CB -0.443 62.737 63.200 -0.033 0.000 0.785 142 S HN 0.465 nan 8.310 nan 0.000 0.495 143 T N 2.114 116.675 114.554 0.011 0.000 2.770 143 T HA 0.009 4.359 4.350 -0.001 0.000 0.263 143 T C 1.765 176.607 174.700 0.237 0.000 1.039 143 T CA 1.463 63.604 62.100 0.067 0.000 1.142 143 T CB -0.269 68.636 68.868 0.061 0.000 0.868 143 T HN 0.522 nan 8.240 nan 0.000 0.435 144 K N 0.780 121.306 120.400 0.211 0.000 2.026 144 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 144 K C 2.361 178.996 176.600 0.059 0.000 1.048 144 K CA 1.150 57.576 56.287 0.232 0.000 0.929 144 K CB 0.010 32.562 32.500 0.086 0.000 0.713 144 K HN 0.097 nan 8.250 nan 0.000 0.439 145 E N 0.153 120.351 120.200 -0.003 0.000 2.118 145 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 145 E C 1.745 178.272 176.600 -0.122 0.000 0.992 145 E CA 0.920 57.262 56.400 -0.096 0.000 0.804 145 E CB -0.259 29.430 29.700 -0.019 0.000 0.741 145 E HN 0.316 nan 8.360 nan 0.000 0.458 146 F N 0.503 120.337 119.950 -0.193 0.000 2.069 146 F HA -0.250 4.276 4.527 -0.000 0.000 0.298 146 F C 2.026 177.624 175.800 -0.337 0.000 1.113 146 F CA 1.498 59.315 58.000 -0.306 0.000 1.214 146 F CB -0.508 38.224 39.000 -0.447 0.000 0.978 146 F HN -0.064 nan 8.300 nan 0.000 0.474 147 F N 0.391 120.243 119.950 -0.163 0.000 2.259 147 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 147 F C 2.639 178.088 175.800 -0.584 0.000 1.088 147 F CA 1.500 59.384 58.000 -0.194 0.000 1.358 147 F CB -0.823 38.325 39.000 0.247 0.000 1.040 147 F HN -0.097 nan 8.300 nan 0.000 0.505 148 R N 0.221 120.211 120.500 -0.851 0.000 2.096 148 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 148 R C 1.980 177.825 176.300 -0.757 0.000 1.127 148 R CA 1.201 56.367 56.100 -1.558 0.000 0.968 148 R CB 0.065 29.612 30.300 -1.255 0.000 0.861 148 R HN -0.020 nan 8.270 nan 0.000 0.440 149 R N -0.091 120.120 120.500 -0.483 0.000 2.237 149 R HA 0.152 4.492 4.340 -0.001 0.000 0.195 149 R C 0.641 176.767 176.300 -0.288 0.000 0.956 149 R CA 0.162 56.072 56.100 -0.316 0.000 1.029 149 R CB -0.271 29.883 30.300 -0.243 0.000 0.972 149 R HN 0.030 nan 8.270 nan 0.000 0.493 150 S N 1.488 116.954 115.700 -0.390 0.000 2.546 150 S HA 0.024 4.493 4.470 -0.001 0.000 0.290 150 S C 0.721 175.249 174.600 -0.121 0.000 1.290 150 S CA 0.187 58.189 58.200 -0.331 0.000 1.069 150 S CB 0.488 63.386 63.200 -0.504 0.000 0.846 150 S HN 0.141 nan 8.310 nan 0.000 0.495 151 K N 3.647 123.997 120.400 -0.084 0.000 2.440 151 K HA 0.246 4.566 4.320 -0.001 0.000 0.206 151 K C -0.417 176.173 176.600 -0.017 0.000 1.025 151 K CA -0.293 55.975 56.287 -0.032 0.000 1.135 151 K CB 0.279 32.755 32.500 -0.039 0.000 0.856 151 K HN 0.499 nan 8.250 nan 0.000 0.502 152 I N 1.611 122.176 120.570 -0.007 0.000 2.416 152 I HA 0.035 4.205 4.170 -0.001 0.000 0.288 152 I C 1.744 177.817 176.117 -0.073 0.000 1.051 152 I CA 0.090 61.359 61.300 -0.052 0.000 1.375 152 I CB 0.496 38.459 38.000 -0.061 0.000 1.407 152 I HN 0.143 nan 8.210 nan 0.000 0.516 153 A N 7.127 129.895 122.820 -0.085 0.000 1.893 153 A HA -0.222 4.098 4.320 -0.001 0.000 0.222 153 A C 2.212 179.765 177.584 -0.051 0.000 1.309 153 A CA 2.716 54.720 52.037 -0.056 0.000 0.681 153 A CB -0.942 18.019 19.000 -0.066 0.000 0.842 153 A HN 0.583 nan 8.150 nan 0.000 0.468 154 V N -1.183 118.626 119.914 -0.174 0.000 2.261 154 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 154 V C 2.387 178.532 176.094 0.086 0.000 1.047 154 V CA 2.258 64.478 62.300 -0.134 0.000 1.015 154 V CB -1.105 30.533 31.823 -0.308 0.000 0.642 154 V HN 0.548 nan 8.190 nan 0.000 0.446 155 F N 0.669 120.756 119.950 0.229 0.000 2.234 155 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 155 F C 2.255 178.294 175.800 0.398 0.000 1.087 155 F CA 1.196 59.442 58.000 0.411 0.000 1.340 155 F CB -1.036 38.110 39.000 0.242 0.000 1.031 155 F HN 0.269 nan 8.300 nan 0.000 0.500 156 D N 0.649 121.270 120.400 0.368 0.000 2.097 156 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 156 D C 2.199 178.697 176.300 0.330 0.000 0.984 156 D CA 1.303 55.493 54.000 0.317 0.000 0.826 156 D CB -0.190 40.714 40.800 0.174 0.000 0.973 156 D HN 0.206 nan 8.370 nan 0.000 0.460 157 K N -0.528 120.017 120.400 0.241 0.000 2.103 157 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 157 K C 2.282 179.039 176.600 0.263 0.000 1.048 157 K CA 1.075 57.482 56.287 0.201 0.000 0.930 157 K CB -0.089 32.491 32.500 0.134 0.000 0.716 157 K HN 0.199 nan 8.250 nan 0.000 0.444 158 M N -0.382 119.428 119.600 0.349 0.000 2.132 158 M HA -0.181 4.298 4.480 -0.001 0.000 0.263 158 M C 2.064 178.557 176.300 0.321 0.000 1.065 158 M CA 1.498 57.040 55.300 0.403 0.000 1.122 158 M CB -0.442 32.407 32.600 0.415 0.000 1.365 158 M HN 0.417 nan 8.290 nan 0.000 0.411 159 W N 1.354 122.764 121.300 0.184 0.000 2.355 159 W HA -0.198 4.462 4.660 -0.001 0.000 0.309 159 W C 1.686 178.259 176.519 0.091 0.000 1.206 159 W CA 1.910 59.341 57.345 0.143 0.000 1.284 159 W CB -0.512 29.080 29.460 0.220 0.000 1.145 159 W HN 0.159 nan 8.180 nan 0.000 0.502 160 T N 0.684 115.227 114.554 -0.017 0.000 2.699 160 T HA -0.348 4.002 4.350 -0.001 0.000 0.268 160 T C 1.347 175.914 174.700 -0.221 0.000 1.036 160 T CA 2.270 64.276 62.100 -0.157 0.000 1.147 160 T CB -1.013 67.875 68.868 0.034 0.000 0.862 160 T HN 0.428 nan 8.240 nan 0.000 0.446 161 Y N 1.505 121.690 120.300 -0.191 0.000 2.163 161 Y HA -0.030 4.519 4.550 -0.001 0.000 0.288 161 Y C 2.290 177.969 175.900 -0.368 0.000 1.136 161 Y CA 1.145 59.104 58.100 -0.235 0.000 1.147 161 Y CB -0.518 37.823 38.460 -0.199 0.000 0.987 161 Y HN 0.105 nan 8.280 nan 0.000 0.509 162 M N 0.853 119.925 119.600 -0.881 0.000 2.086 162 M HA -0.204 4.276 4.480 -0.001 0.000 0.261 162 M C 2.320 178.119 176.300 -0.834 0.000 1.067 162 M CA 2.369 57.055 55.300 -1.023 0.000 1.116 162 M CB -0.512 31.768 32.600 -0.532 0.000 1.348 162 M HN 0.366 nan 8.290 nan 0.000 0.407 163 R N -0.429 119.577 120.500 -0.823 0.000 2.193 163 R HA -0.025 4.315 4.340 -0.001 0.000 0.229 163 R C 1.202 177.270 176.300 -0.387 0.000 1.110 163 R CA 1.655 57.375 56.100 -0.634 0.000 0.988 163 R CB -0.420 29.203 30.300 -1.129 0.000 0.871 163 R HN 0.155 nan 8.270 nan 0.000 0.458 164 S N -0.076 115.356 115.700 -0.448 0.000 2.540 164 S HA 0.349 4.819 4.470 -0.001 0.000 0.222 164 S C 0.476 174.883 174.600 -0.321 0.000 1.008 164 S CA -0.133 57.884 58.200 -0.305 0.000 0.939 164 S CB 0.994 64.053 63.200 -0.234 0.000 0.865 164 S HN 0.517 nan 8.310 nan 0.000 0.499 165 A N 1.698 124.206 122.820 -0.520 0.000 2.466 165 A HA 0.504 4.823 4.320 -0.001 0.000 0.238 165 A C 0.125 177.547 177.584 -0.270 0.000 1.074 165 A CA 0.340 52.096 52.037 -0.468 0.000 0.774 165 A CB 0.175 18.688 19.000 -0.811 0.000 1.015 165 A HN 0.253 nan 8.150 nan 0.000 0.498 166 E N 0.781 120.884 120.200 -0.162 0.000 2.304 166 E HA 0.526 4.876 4.350 -0.001 0.000 0.277 166 E C -2.344 174.215 176.600 -0.069 0.000 0.898 166 E CA -1.064 55.272 56.400 -0.106 0.000 0.764 166 E CB 1.238 30.891 29.700 -0.078 0.000 1.216 166 E HN 0.713 nan 8.360 nan 0.000 0.419 167 P HA 0.154 nan 4.420 nan 0.000 0.272 167 P C -0.203 177.029 177.300 -0.113 0.000 1.240 167 P CA -0.562 62.492 63.100 -0.076 0.000 0.791 167 P CB 0.911 32.573 31.700 -0.064 0.000 0.978 168 S N -0.288 115.352 115.700 -0.099 0.000 2.573 168 S HA -0.020 4.449 4.470 -0.001 0.000 0.297 168 S C 1.172 175.663 174.600 -0.183 0.000 1.280 168 S CA -0.132 57.993 58.200 -0.125 0.000 1.061 168 S CB -0.145 63.060 63.200 0.007 0.000 0.812 168 S HN 0.367 nan 8.310 nan 0.000 0.500 169 V N 3.345 123.043 119.914 -0.361 0.000 3.647 169 V HA 0.429 4.549 4.120 -0.001 0.000 0.279 169 V C 0.260 176.264 176.094 -0.151 0.000 1.314 169 V CA -0.169 61.986 62.300 -0.241 0.000 1.125 169 V CB -1.013 30.655 31.823 -0.258 0.000 0.907 169 V HN 0.610 nan 8.190 nan 0.000 0.434 170 F N 1.895 121.898 119.950 0.089 0.000 2.382 170 F HA 0.671 5.198 4.527 -0.001 0.000 0.331 170 F C 0.412 176.274 175.800 0.103 0.000 1.121 170 F CA -0.721 57.364 58.000 0.143 0.000 1.183 170 F CB 1.352 40.421 39.000 0.115 0.000 1.207 170 F HN 0.058 nan 8.300 nan 0.000 0.555 171 V N 0.322 120.449 119.914 0.354 0.000 3.074 171 V HA 0.593 4.713 4.120 -0.001 0.000 0.314 171 V C 0.466 176.675 176.094 0.191 0.000 1.117 171 V CA -1.143 61.268 62.300 0.185 0.000 1.014 171 V CB 2.110 33.974 31.823 0.068 0.000 1.057 171 V HN 0.755 nan 8.190 nan 0.000 0.438 172 R N 0.481 121.056 120.500 0.126 0.000 2.140 172 R HA 0.207 4.546 4.340 -0.001 0.000 0.213 172 R C 0.588 176.972 176.300 0.140 0.000 1.059 172 R CA 1.273 57.445 56.100 0.120 0.000 1.000 172 R CB 0.140 30.487 30.300 0.078 0.000 0.910 172 R HN 0.972 nan 8.270 nan 0.000 0.455 173 T N -4.267 110.365 114.554 0.130 0.000 2.896 173 T HA 0.237 4.587 4.350 -0.001 0.000 0.297 173 T C 0.787 175.588 174.700 0.169 0.000 1.108 173 T CA -0.830 61.362 62.100 0.153 0.000 1.004 173 T CB 2.113 71.042 68.868 0.102 0.000 1.159 173 T HN -0.225 nan 8.240 nan 0.000 0.499 174 T N 1.266 115.963 114.554 0.238 0.000 2.746 174 T HA -0.035 4.315 4.350 -0.001 0.000 0.267 174 T C 2.400 177.188 174.700 0.146 0.000 1.039 174 T CA 1.630 63.906 62.100 0.294 0.000 1.142 174 T CB -0.815 68.255 68.868 0.338 0.000 0.866 174 T HN 0.849 nan 8.240 nan 0.000 0.444 175 A N 1.409 124.301 122.820 0.120 0.000 1.940 175 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 175 A C 2.189 179.778 177.584 0.009 0.000 1.176 175 A CA 1.786 53.868 52.037 0.076 0.000 0.631 175 A CB -0.556 18.488 19.000 0.074 0.000 0.814 175 A HN 0.569 nan 8.150 nan 0.000 0.446 176 E N -1.025 119.164 120.200 -0.019 0.000 2.106 176 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 176 E C 2.155 178.642 176.600 -0.188 0.000 0.984 176 E CA 0.678 57.035 56.400 -0.071 0.000 0.806 176 E CB -0.290 29.385 29.700 -0.041 0.000 0.750 176 E HN 0.624 nan 8.360 nan 0.000 0.458 177 G N 0.474 109.042 108.800 -0.387 0.000 2.402 177 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.216 177 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.216 177 G C 1.682 176.338 174.900 -0.406 0.000 1.162 177 G CA 0.590 45.148 45.100 -0.904 0.000 0.777 177 G HN 0.113 nan 8.290 nan 0.000 0.539 178 V N 1.596 121.416 119.914 -0.157 0.000 2.307 178 V HA -0.111 4.008 4.120 -0.001 0.000 0.245 178 V C 3.339 179.460 176.094 0.045 0.000 1.045 178 V CA 2.005 64.340 62.300 0.057 0.000 1.024 178 V CB -0.891 31.001 31.823 0.115 0.000 0.651 178 V HN 0.454 nan 8.190 nan 0.000 0.449 179 A N 0.003 122.826 122.820 0.005 0.000 1.940 179 A HA -0.281 4.039 4.320 -0.001 0.000 0.219 179 A C 2.389 179.969 177.584 -0.006 0.000 1.176 179 A CA 2.185 54.224 52.037 0.004 0.000 0.631 179 A CB -0.596 18.397 19.000 -0.011 0.000 0.814 179 A HN 0.505 nan 8.150 nan 0.000 0.446 180 R N -0.567 119.905 120.500 -0.046 0.000 2.115 180 R HA -0.062 4.278 4.340 -0.001 0.000 0.230 180 R C 1.813 178.166 176.300 0.089 0.000 1.111 180 R CA 1.545 57.589 56.100 -0.094 0.000 0.976 180 R CB -0.295 29.793 30.300 -0.353 0.000 0.870 180 R HN 0.312 nan 8.270 nan 0.000 0.445 181 V N 0.745 120.796 119.914 0.228 0.000 2.323 181 V HA -0.170 3.950 4.120 -0.001 0.000 0.244 181 V C 2.318 178.500 176.094 0.147 0.000 1.041 181 V CA 1.797 64.263 62.300 0.277 0.000 1.025 181 V CB -0.463 31.505 31.823 0.242 0.000 0.656 181 V HN 0.358 nan 8.190 nan 0.000 0.451 182 R N 0.632 121.193 120.500 0.101 0.000 2.096 182 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 182 R C 2.186 178.515 176.300 0.050 0.000 1.127 182 R CA 1.802 57.941 56.100 0.066 0.000 0.968 182 R CB -0.331 29.999 30.300 0.051 0.000 0.861 182 R HN 0.543 nan 8.270 nan 0.000 0.440 183 K N 0.155 120.579 120.400 0.039 0.000 2.387 183 K HA 0.126 4.446 4.320 -0.001 0.000 0.198 183 K C 1.231 177.847 176.600 0.026 0.000 1.022 183 K CA 0.492 56.793 56.287 0.022 0.000 1.128 183 K CB 0.550 33.051 32.500 0.002 0.000 0.853 183 K HN 0.060 nan 8.250 nan 0.000 0.523 184 S N 0.701 116.434 115.700 0.055 0.000 2.577 184 S HA 0.111 4.581 4.470 -0.001 0.000 0.219 184 S C 0.121 174.763 174.600 0.070 0.000 0.962 184 S CA 0.182 58.424 58.200 0.069 0.000 0.921 184 S CB -0.578 62.707 63.200 0.142 0.000 0.789 184 S HN 0.569 nan 8.310 nan 0.000 0.497 185 K N 0.173 120.606 120.400 0.056 0.000 2.975 185 K HA -0.214 4.106 4.320 -0.001 0.000 0.257 185 K C 0.775 177.407 176.600 0.054 0.000 1.005 185 K CA 0.439 56.754 56.287 0.046 0.000 0.738 185 K CB -2.288 30.233 32.500 0.035 0.000 1.236 185 K HN 0.621 nan 8.250 nan 0.000 0.483 186 G N -0.299 108.543 108.800 0.071 0.000 2.176 186 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.253 186 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.253 186 G C 0.528 175.476 174.900 0.080 0.000 0.979 186 G CA 0.441 45.581 45.100 0.068 0.000 0.641 186 G HN 0.199 nan 8.290 nan 0.000 0.530 187 K N -0.689 119.775 120.400 0.106 0.000 2.410 187 K HA 0.333 4.652 4.320 -0.001 0.000 0.200 187 K C -0.260 176.469 176.600 0.215 0.000 1.023 187 K CA -0.197 56.163 56.287 0.122 0.000 1.149 187 K CB 0.255 32.812 32.500 0.096 0.000 0.859 187 K HN 0.598 nan 8.250 nan 0.000 0.514 188 Y N -0.020 120.323 120.300 0.072 0.000 2.401 188 Y HA 0.471 5.020 4.550 -0.001 0.000 0.330 188 Y C -1.648 174.330 175.900 0.130 0.000 1.071 188 Y CA -1.334 56.829 58.100 0.105 0.000 1.049 188 Y CB 1.508 40.015 38.460 0.078 0.000 1.239 188 Y HN -0.022 nan 8.280 nan 0.000 0.437 189 A N 5.141 127.692 122.820 -0.449 0.000 2.342 189 A HA 0.631 4.951 4.320 -0.001 0.000 0.323 189 A C -2.367 174.950 177.584 -0.444 0.000 1.125 189 A CA -0.562 51.303 52.037 -0.287 0.000 0.785 189 A CB 0.765 19.674 19.000 -0.153 0.000 1.221 189 A HN 0.674 nan 8.150 nan 0.000 0.463 190 Y N 2.163 122.299 120.300 -0.274 0.000 2.341 190 Y HA 0.599 5.149 4.550 -0.001 0.000 0.337 190 Y C -0.836 175.076 175.900 0.020 0.000 1.014 190 Y CA -1.278 56.758 58.100 -0.107 0.000 1.111 190 Y CB 1.277 39.798 38.460 0.102 0.000 1.194 190 Y HN 0.546 nan 8.280 nan 0.000 0.462 191 L N 8.364 129.392 121.223 -0.325 0.000 2.255 191 L HA 0.520 4.859 4.340 -0.001 0.000 0.289 191 L C -0.620 175.914 176.870 -0.561 0.000 1.046 191 L CA -0.448 54.237 54.840 -0.258 0.000 0.816 191 L CB 0.386 42.486 42.059 0.067 0.000 1.197 191 L HN 0.644 nan 8.230 nan 0.000 0.427 192 L N -0.020 120.956 121.223 -0.413 0.000 2.491 192 L HA 0.647 4.987 4.340 -0.001 0.000 0.254 192 L C -0.833 175.957 176.870 -0.132 0.000 1.048 192 L CA -1.081 53.571 54.840 -0.314 0.000 0.855 192 L CB 1.976 43.854 42.059 -0.303 0.000 1.466 192 L HN 0.332 nan 8.230 nan 0.000 0.409 193 E N 0.588 120.746 120.200 -0.070 0.000 2.373 193 E HA 0.090 4.440 4.350 -0.001 0.000 0.267 193 E C 0.935 177.546 176.600 0.019 0.000 1.032 193 E CA 0.407 56.776 56.400 -0.051 0.000 0.889 193 E CB 1.408 31.094 29.700 -0.023 0.000 0.984 193 E HN 0.772 nan 8.360 nan 0.000 0.425 194 S N 1.773 117.458 115.700 -0.025 0.000 2.407 194 S HA -0.298 4.172 4.470 -0.001 0.000 0.235 194 S C 1.929 176.597 174.600 0.114 0.000 1.036 194 S CA 2.044 60.254 58.200 0.017 0.000 1.013 194 S CB -0.973 62.199 63.200 -0.047 0.000 0.820 194 S HN 0.739 nan 8.310 nan 0.000 0.476 195 T N -0.347 114.293 114.554 0.144 0.000 2.684 195 T HA -0.071 4.278 4.350 -0.001 0.000 0.267 195 T C 1.726 176.766 174.700 0.565 0.000 1.036 195 T CA 1.594 63.889 62.100 0.325 0.000 1.148 195 T CB -0.536 68.582 68.868 0.416 0.000 0.863 195 T HN 0.306 nan 8.240 nan 0.000 0.436 196 M N 1.772 121.636 119.600 0.439 0.000 2.200 196 M HA 0.142 4.621 4.480 -0.001 0.000 0.265 196 M C 2.151 178.670 176.300 0.365 0.000 1.066 196 M CA 0.902 56.451 55.300 0.415 0.000 1.127 196 M CB -0.864 31.935 32.600 0.332 0.000 1.379 196 M HN 0.182 nan 8.290 nan 0.000 0.420 197 N N 0.682 119.541 118.700 0.265 0.000 2.025 197 N HA -0.206 4.534 4.740 -0.001 0.000 0.194 197 N C 1.437 177.075 175.510 0.215 0.000 1.044 197 N CA 2.006 55.178 53.050 0.203 0.000 0.851 197 N CB -0.267 38.295 38.487 0.125 0.000 1.036 197 N HN 0.622 nan 8.380 nan 0.000 0.422 198 E N -1.337 119.011 120.200 0.246 0.000 2.268 198 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 198 E C 1.783 178.574 176.600 0.319 0.000 0.995 198 E CA 0.746 57.295 56.400 0.247 0.000 0.836 198 E CB -0.566 29.272 29.700 0.231 0.000 0.763 198 E HN 0.541 nan 8.360 nan 0.000 0.491 199 Y N 2.099 122.569 120.300 0.283 0.000 2.153 199 Y HA -0.099 4.450 4.550 -0.001 0.000 0.289 199 Y C 2.136 178.069 175.900 0.055 0.000 1.127 199 Y CA 1.158 59.331 58.100 0.121 0.000 1.131 199 Y CB -0.050 38.360 38.460 -0.082 0.000 0.995 199 Y HN -0.089 nan 8.280 nan 0.000 0.505 200 I N 0.949 121.546 120.570 0.044 0.000 2.361 200 I HA -0.269 3.901 4.170 -0.001 0.000 0.251 200 I C 2.334 178.413 176.117 -0.062 0.000 1.133 200 I CA 1.694 62.969 61.300 -0.043 0.000 1.413 200 I CB -1.310 36.766 38.000 0.125 0.000 1.073 200 I HN 0.439 nan 8.210 nan 0.000 0.424 201 E N 0.654 120.860 120.200 0.009 0.000 2.153 201 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 201 E C 1.318 177.905 176.600 -0.022 0.000 0.988 201 E CA 0.903 57.315 56.400 0.019 0.000 0.811 201 E CB 0.223 29.963 29.700 0.067 0.000 0.746 201 E HN 0.397 nan 8.360 nan 0.000 0.466 202 Q N 0.547 120.303 119.800 -0.074 0.000 2.217 202 Q HA 0.174 4.514 4.340 -0.001 0.000 0.226 202 Q C -0.508 175.395 176.000 -0.161 0.000 0.875 202 Q CA 0.192 55.942 55.803 -0.088 0.000 0.974 202 Q CB 0.619 29.326 28.738 -0.052 0.000 1.079 202 Q HN 0.177 nan 8.270 nan 0.000 0.463 203 R N -0.027 120.373 120.500 -0.168 0.000 2.771 203 R HA 0.429 4.768 4.340 -0.001 0.000 0.274 203 R C -0.422 175.827 176.300 -0.085 0.000 0.987 203 R CA -0.870 55.132 56.100 -0.163 0.000 0.908 203 R CB 1.882 32.022 30.300 -0.266 0.000 1.213 203 R HN -0.065 nan 8.270 nan 0.000 0.468 204 K N 2.278 122.641 120.400 -0.062 0.000 2.414 204 K HA 0.062 4.382 4.320 -0.001 0.000 0.272 204 K C -1.541 175.047 176.600 -0.020 0.000 0.993 204 K CA -0.902 55.366 56.287 -0.032 0.000 0.964 204 K CB 0.399 32.885 32.500 -0.024 0.000 0.925 204 K HN 0.366 nan 8.250 nan 0.000 0.487 205 P HA 0.081 nan 4.420 nan 0.000 0.253 205 P C -0.749 176.550 177.300 -0.002 0.000 1.508 205 P CA -0.104 62.995 63.100 -0.003 0.000 0.883 205 P CB -0.521 31.182 31.700 0.005 0.000 1.519 206 c N 1.165 119.759 118.600 -0.009 0.000 4.028 206 c HA -0.123 4.447 4.570 -0.001 0.000 0.300 206 c C 1.159 175.254 174.090 0.008 0.000 1.399 206 c CA 1.006 57.332 56.329 -0.005 0.000 2.051 206 c CB -3.063 39.442 42.510 -0.008 0.000 1.318 206 c HN 0.532 nan 8.230 nan 0.000 0.696 207 D N -0.660 119.750 120.400 0.016 0.000 2.433 207 D HA 0.150 4.789 4.640 -0.001 0.000 0.211 207 D C 0.564 176.886 176.300 0.036 0.000 1.114 207 D CA 0.778 54.793 54.000 0.025 0.000 0.837 207 D CB 0.046 40.862 40.800 0.026 0.000 0.984 207 D HN 0.692 nan 8.370 nan 0.000 0.505 208 T N -1.502 113.076 114.554 0.040 0.000 2.942 208 T HA 0.735 5.085 4.350 -0.001 0.000 0.289 208 T C 0.058 174.788 174.700 0.050 0.000 1.044 208 T CA -0.921 61.212 62.100 0.055 0.000 1.023 208 T CB 2.292 71.206 68.868 0.077 0.000 1.123 208 T HN 0.253 nan 8.240 nan 0.000 0.512 209 M N -0.250 119.383 119.600 0.055 0.000 2.562 209 M HA 0.553 5.032 4.480 -0.001 0.000 0.281 209 M C -1.653 174.677 176.300 0.051 0.000 1.195 209 M CA -1.068 54.262 55.300 0.050 0.000 0.888 209 M CB 2.289 34.911 32.600 0.037 0.000 1.731 209 M HN 0.702 nan 8.290 nan 0.000 0.493 210 K N 2.518 122.948 120.400 0.050 0.000 2.234 210 K HA 0.638 4.958 4.320 -0.001 0.000 0.282 210 K C -1.128 175.488 176.600 0.026 0.000 1.039 210 K CA -0.576 55.736 56.287 0.041 0.000 0.928 210 K CB 1.155 33.684 32.500 0.048 0.000 1.039 210 K HN 0.686 nan 8.250 nan 0.000 0.470 211 V N 0.713 120.637 119.914 0.016 0.000 2.769 211 V HA 0.865 4.984 4.120 -0.001 0.000 0.312 211 V C 0.263 176.361 176.094 0.006 0.000 1.061 211 V CA 0.012 62.318 62.300 0.009 0.000 0.931 211 V CB 0.695 32.519 31.823 0.002 0.000 1.010 211 V HN 1.098 nan 8.190 nan 0.000 0.433 212 G N 2.096 110.900 108.800 0.007 0.000 2.782 212 G HA2 0.338 4.297 3.960 -0.001 0.000 0.228 212 G HA3 0.338 4.297 3.960 -0.001 0.000 0.228 212 G C 0.163 175.067 174.900 0.007 0.000 1.372 212 G CA -0.010 45.096 45.100 0.011 0.000 0.862 212 G HN 1.997 nan 8.290 nan 0.000 0.547 213 G N -0.738 108.068 108.800 0.009 0.000 2.557 213 G HA2 0.580 4.540 3.960 -0.001 0.000 0.302 213 G HA3 0.580 4.540 3.960 -0.001 0.000 0.302 213 G C -0.031 174.860 174.900 -0.015 0.000 1.311 213 G CA -0.268 44.829 45.100 -0.004 0.000 1.030 213 G HN 0.860 nan 8.290 nan 0.000 0.509 214 N N -0.539 118.134 118.700 -0.045 0.000 2.508 214 N HA 0.105 4.844 4.740 -0.001 0.000 0.264 214 N C 1.090 176.546 175.510 -0.089 0.000 1.216 214 N CA -0.572 52.424 53.050 -0.091 0.000 0.943 214 N CB 1.643 40.052 38.487 -0.131 0.000 1.113 214 N HN 0.126 nan 8.380 nan 0.000 0.447 215 L N 0.548 121.669 121.223 -0.170 0.000 2.217 215 L HA -0.033 4.307 4.340 -0.001 0.000 0.211 215 L C 0.795 177.524 176.870 -0.235 0.000 1.107 215 L CA 1.454 56.178 54.840 -0.193 0.000 0.783 215 L CB -0.590 41.153 42.059 -0.526 0.000 0.919 215 L HN 0.690 nan 8.230 nan 0.000 0.442 216 D N -3.999 116.188 120.400 -0.355 0.000 2.812 216 D HA 0.394 5.034 4.640 -0.001 0.000 0.318 216 D C -0.781 175.371 176.300 -0.247 0.000 1.234 216 D CA -0.726 53.094 54.000 -0.299 0.000 0.989 216 D CB 1.373 41.871 40.800 -0.504 0.000 1.442 216 D HN -0.263 nan 8.370 nan 0.000 0.537 217 S N -1.124 114.450 115.700 -0.210 0.000 2.736 217 S HA 0.625 5.094 4.470 -0.001 0.000 0.285 217 S C -1.031 173.445 174.600 -0.205 0.000 1.163 217 S CA -0.689 57.395 58.200 -0.193 0.000 1.025 217 S CB 0.101 63.221 63.200 -0.134 0.000 1.030 217 S HN 0.662 nan 8.310 nan 0.000 0.486 218 K N 2.481 122.729 120.400 -0.254 0.000 2.315 218 K HA 0.854 5.174 4.320 -0.001 0.000 0.264 218 K C -0.251 176.147 176.600 -0.338 0.000 0.928 218 K CA -1.199 54.928 56.287 -0.266 0.000 0.768 218 K CB 0.576 32.913 32.500 -0.271 0.000 1.477 218 K HN 0.642 nan 8.250 nan 0.000 0.363 219 G N -0.459 108.119 108.800 -0.369 0.000 2.660 219 G HA2 0.545 4.505 3.960 -0.001 0.000 0.290 219 G HA3 0.545 4.505 3.960 -0.001 0.000 0.290 219 G C -2.043 172.587 174.900 -0.449 0.000 1.432 219 G CA -0.647 44.169 45.100 -0.474 0.000 0.807 219 G HN 0.282 nan 8.290 nan 0.000 0.485 220 Y N -0.352 119.641 120.300 -0.512 0.000 2.334 220 Y HA 0.704 5.253 4.550 -0.001 0.000 0.328 220 Y C 0.902 176.498 175.900 -0.507 0.000 1.130 220 Y CA -0.869 56.893 58.100 -0.563 0.000 1.163 220 Y CB 2.050 39.994 38.460 -0.860 0.000 1.207 220 Y HN 0.724 nan 8.280 nan 0.000 0.471 221 G N 2.066 110.924 108.800 0.096 0.000 2.563 221 G HA2 0.618 4.578 3.960 -0.001 0.000 0.302 221 G HA3 0.618 4.578 3.960 -0.001 0.000 0.302 221 G C -1.348 173.920 174.900 0.613 0.000 1.301 221 G CA -0.932 44.385 45.100 0.361 0.000 0.965 221 G HN 0.565 nan 8.290 nan 0.000 0.480 222 I N 1.581 122.453 120.570 0.504 0.000 2.396 222 I HA 0.388 4.557 4.170 -0.001 0.000 0.289 222 I C 0.812 177.016 176.117 0.144 0.000 1.056 222 I CA -0.219 61.250 61.300 0.281 0.000 1.365 222 I CB 1.341 39.430 38.000 0.148 0.000 1.407 222 I HN 0.504 nan 8.210 nan 0.000 0.509 223 A N 5.273 128.085 122.820 -0.013 0.000 2.312 223 A HA 0.823 5.143 4.320 -0.001 0.000 0.328 223 A C -0.035 177.400 177.584 -0.248 0.000 1.158 223 A CA -0.372 51.476 52.037 -0.315 0.000 0.821 223 A CB 1.032 19.676 19.000 -0.593 0.000 1.170 223 A HN 0.720 nan 8.150 nan 0.000 0.490 224 T N -0.394 113.986 114.554 -0.290 0.000 2.896 224 T HA 0.732 5.082 4.350 -0.001 0.000 0.297 224 T C -3.188 171.361 174.700 -0.251 0.000 1.108 224 T CA -2.101 59.867 62.100 -0.220 0.000 1.004 224 T CB 1.455 70.228 68.868 -0.157 0.000 1.159 224 T HN 0.308 nan 8.240 nan 0.000 0.499 225 P HA 0.224 nan 4.420 nan 0.000 0.267 225 P C -0.471 176.711 177.300 -0.196 0.000 1.200 225 P CA -0.434 62.538 63.100 -0.213 0.000 0.772 225 P CB 0.334 31.933 31.700 -0.169 0.000 0.855 226 K N 2.497 122.773 120.400 -0.207 0.000 2.491 226 K HA 0.213 4.533 4.320 -0.001 0.000 0.279 226 K C 1.275 177.800 176.600 -0.124 0.000 1.026 226 K CA 1.498 57.683 56.287 -0.170 0.000 1.070 226 K CB -1.261 31.136 32.500 -0.172 0.000 0.887 226 K HN 0.712 nan 8.250 nan 0.000 0.481 227 G N 2.247 110.986 108.800 -0.103 0.000 2.179 227 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 227 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 227 G C 0.180 175.036 174.900 -0.073 0.000 0.977 227 G CA 0.440 45.493 45.100 -0.077 0.000 0.641 227 G HN 0.883 nan 8.290 nan 0.000 0.533 228 S N 0.462 116.108 115.700 -0.090 0.000 2.558 228 S HA 0.392 4.861 4.470 -0.001 0.000 0.288 228 S C 2.043 176.604 174.600 -0.065 0.000 1.318 228 S CA 1.013 59.161 58.200 -0.086 0.000 1.056 228 S CB 0.752 63.887 63.200 -0.108 0.000 0.853 228 S HN 1.574 nan 8.310 nan 0.000 0.505 229 S N 5.145 120.811 115.700 -0.057 0.000 2.423 229 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 229 S C 1.804 176.386 174.600 -0.030 0.000 1.014 229 S CA 0.768 58.946 58.200 -0.038 0.000 0.965 229 S CB -0.578 62.603 63.200 -0.033 0.000 0.785 229 S HN 0.743 nan 8.310 nan 0.000 0.495 230 L N 1.514 122.708 121.223 -0.049 0.000 2.265 230 L HA 0.010 4.349 4.340 -0.001 0.000 0.215 230 L C 2.877 179.743 176.870 -0.007 0.000 1.117 230 L CA 0.767 55.588 54.840 -0.032 0.000 0.782 230 L CB -1.358 40.645 42.059 -0.094 0.000 0.914 230 L HN 0.535 nan 8.230 nan 0.000 0.441 231 G N 0.727 109.511 108.800 -0.027 0.000 2.599 231 G HA2 -0.443 3.517 3.960 -0.001 0.000 0.219 231 G HA3 -0.443 3.517 3.960 -0.001 0.000 0.219 231 G C 1.275 176.180 174.900 0.008 0.000 1.193 231 G CA 1.512 46.602 45.100 -0.016 0.000 0.778 231 G HN 0.395 nan 8.290 nan 0.000 0.589 232 N N 1.144 119.849 118.700 0.008 0.000 2.000 232 N HA -0.090 4.650 4.740 -0.001 0.000 0.198 232 N C 2.464 177.991 175.510 0.028 0.000 1.057 232 N CA 2.569 55.629 53.050 0.016 0.000 0.858 232 N CB -0.666 37.829 38.487 0.013 0.000 1.057 232 N HN 0.311 nan 8.380 nan 0.000 0.423 233 A N -0.206 122.639 122.820 0.040 0.000 1.940 233 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 233 A C 2.503 180.122 177.584 0.057 0.000 1.176 233 A CA 1.742 53.812 52.037 0.055 0.000 0.631 233 A CB -0.928 18.120 19.000 0.081 0.000 0.814 233 A HN 0.242 nan 8.150 nan 0.000 0.446 234 V N 0.547 120.502 119.914 0.067 0.000 2.358 234 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 234 V C 2.434 178.553 176.094 0.041 0.000 1.047 234 V CA 2.305 64.645 62.300 0.065 0.000 1.035 234 V CB -0.995 30.870 31.823 0.070 0.000 0.658 234 V HN 0.775 nan 8.190 nan 0.000 0.452 235 N N 0.389 119.114 118.700 0.041 0.000 2.058 235 N HA -0.157 4.583 4.740 -0.001 0.000 0.191 235 N C 1.697 177.220 175.510 0.021 0.000 1.037 235 N CA 1.736 54.811 53.050 0.042 0.000 0.848 235 N CB -0.345 38.165 38.487 0.038 0.000 1.021 235 N HN 0.416 nan 8.380 nan 0.000 0.422 236 L N -0.264 120.966 121.223 0.012 0.000 2.127 236 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 236 L C 2.389 179.231 176.870 -0.046 0.000 1.089 236 L CA 1.166 56.002 54.840 -0.006 0.000 0.757 236 L CB -0.605 41.457 42.059 0.006 0.000 0.899 236 L HN 0.282 nan 8.230 nan 0.000 0.434 237 A N -0.305 122.482 122.820 -0.055 0.000 1.873 237 A HA -0.129 4.190 4.320 -0.001 0.000 0.215 237 A C 2.317 179.808 177.584 -0.155 0.000 1.186 237 A CA 1.610 53.554 52.037 -0.154 0.000 0.616 237 A CB -0.744 18.203 19.000 -0.088 0.000 0.823 237 A HN 0.176 nan 8.150 nan 0.000 0.442 238 V N 0.307 120.190 119.914 -0.052 0.000 2.343 238 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 238 V C 2.561 178.652 176.094 -0.004 0.000 1.051 238 V CA 1.953 64.253 62.300 -0.000 0.000 1.036 238 V CB -0.819 31.058 31.823 0.090 0.000 0.654 238 V HN 0.556 nan 8.190 nan 0.000 0.451 239 L N -0.243 120.973 121.223 -0.012 0.000 2.056 239 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 239 L C 2.566 179.413 176.870 -0.038 0.000 1.078 239 L CA 1.891 56.724 54.840 -0.011 0.000 0.749 239 L CB -0.582 41.473 42.059 -0.006 0.000 0.901 239 L HN 0.305 nan 8.230 nan 0.000 0.433 240 K N 0.794 121.143 120.400 -0.086 0.000 2.025 240 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 240 K C 2.072 178.605 176.600 -0.112 0.000 1.049 240 K CA 1.277 57.497 56.287 -0.111 0.000 0.933 240 K CB -0.193 32.188 32.500 -0.198 0.000 0.714 240 K HN 0.124 nan 8.250 nan 0.000 0.438 241 L N 0.912 122.043 121.223 -0.154 0.000 2.042 241 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 241 L C 2.349 179.206 176.870 -0.021 0.000 1.076 241 L CA 1.582 56.366 54.840 -0.093 0.000 0.749 241 L CB -0.629 41.372 42.059 -0.097 0.000 0.893 241 L HN 0.387 nan 8.230 nan 0.000 0.432 242 N N 0.256 118.955 118.700 -0.001 0.000 2.120 242 N HA -0.209 4.530 4.740 -0.001 0.000 0.188 242 N C 1.727 177.244 175.510 0.012 0.000 1.024 242 N CA 1.465 54.530 53.050 0.026 0.000 0.852 242 N CB 0.056 38.567 38.487 0.039 0.000 1.003 242 N HN 0.288 nan 8.380 nan 0.000 0.424 243 E N -0.432 119.768 120.200 -0.001 0.000 2.204 243 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 243 E C 1.366 177.968 176.600 0.003 0.000 0.989 243 E CA 0.671 57.070 56.400 -0.000 0.000 0.824 243 E CB -0.003 29.694 29.700 -0.005 0.000 0.756 243 E HN 0.572 nan 8.360 nan 0.000 0.477 244 Q N -0.605 119.196 119.800 0.003 0.000 2.444 244 Q HA 0.067 4.406 4.340 -0.001 0.000 0.206 244 Q C 0.909 176.919 176.000 0.016 0.000 0.948 244 Q CA 0.404 56.215 55.803 0.012 0.000 0.946 244 Q CB 0.681 29.431 28.738 0.019 0.000 1.027 244 Q HN 0.366 nan 8.270 nan 0.000 0.513 245 G N 0.904 109.714 108.800 0.016 0.000 2.155 245 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 245 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 245 G C 0.619 175.538 174.900 0.031 0.000 0.983 245 G CA 0.145 45.258 45.100 0.022 0.000 0.676 245 G HN 0.357 nan 8.290 nan 0.000 0.528 246 L N -0.097 121.143 121.223 0.028 0.000 2.056 246 L HA 0.137 4.476 4.340 -0.001 0.000 0.207 246 L C 2.993 179.888 176.870 0.041 0.000 1.078 246 L CA 2.164 57.021 54.840 0.029 0.000 0.749 246 L CB -0.913 41.156 42.059 0.015 0.000 0.901 246 L HN 0.489 nan 8.230 nan 0.000 0.433 247 L N -0.867 120.391 121.223 0.059 0.000 2.131 247 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 247 L C 2.205 179.174 176.870 0.164 0.000 1.092 247 L CA 1.051 55.965 54.840 0.122 0.000 0.759 247 L CB -0.617 41.545 42.059 0.172 0.000 0.903 247 L HN 0.277 nan 8.230 nan 0.000 0.435 248 D N 0.467 120.930 120.400 0.105 0.000 2.123 248 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 248 D C 2.170 178.535 176.300 0.109 0.000 0.976 248 D CA 1.090 55.144 54.000 0.090 0.000 0.831 248 D CB 0.060 40.886 40.800 0.044 0.000 0.974 248 D HN 0.302 nan 8.370 nan 0.000 0.469 249 K N 0.537 120.992 120.400 0.091 0.000 2.063 249 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 249 K C 2.358 179.047 176.600 0.148 0.000 1.048 249 K CA 0.657 56.999 56.287 0.092 0.000 0.928 249 K CB -0.126 32.410 32.500 0.061 0.000 0.713 249 K HN 0.120 nan 8.250 nan 0.000 0.442 250 L N 0.885 122.212 121.223 0.175 0.000 2.046 250 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 250 L C 2.517 179.738 176.870 0.584 0.000 1.077 250 L CA 1.128 56.140 54.840 0.285 0.000 0.747 250 L CB -0.420 41.633 42.059 -0.009 0.000 0.896 250 L HN 0.128 nan 8.230 nan 0.000 0.432 251 K N 0.827 121.548 120.400 0.536 0.000 2.009 251 K HA -0.171 4.149 4.320 -0.001 0.000 0.210 251 K C 1.810 178.691 176.600 0.470 0.000 1.049 251 K CA 1.645 58.206 56.287 0.456 0.000 0.929 251 K CB -0.236 32.323 32.500 0.099 0.000 0.714 251 K HN 0.199 nan 8.250 nan 0.000 0.440 252 N N 0.690 119.572 118.700 0.303 0.000 2.289 252 N HA -0.150 4.590 4.740 -0.001 0.000 0.184 252 N C 1.520 177.219 175.510 0.316 0.000 1.016 252 N CA 0.984 54.211 53.050 0.295 0.000 0.872 252 N CB -0.097 38.480 38.487 0.151 0.000 0.973 252 N HN 0.356 nan 8.380 nan 0.000 0.433 253 K N -0.040 120.498 120.400 0.230 0.000 2.001 253 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 253 K C 1.209 177.734 176.600 -0.125 0.000 1.048 253 K CA 1.118 57.392 56.287 -0.022 0.000 0.932 253 K CB -0.077 32.325 32.500 -0.162 0.000 0.715 253 K HN 0.124 nan 8.250 nan 0.000 0.437 254 W N -0.953 120.556 121.300 0.348 0.000 3.290 254 W HA 0.098 4.757 4.660 -0.001 0.000 0.287 254 W C 1.583 178.187 176.519 0.142 0.000 1.288 254 W CA -0.745 56.725 57.345 0.209 0.000 1.725 254 W CB 0.213 29.751 29.460 0.131 0.000 1.103 254 W HN 0.226 nan 8.180 nan 0.000 0.670 255 W N -2.092 119.407 121.300 0.331 0.000 3.539 255 W HA -0.041 4.618 4.660 -0.001 0.000 0.233 255 W C 2.232 178.912 176.519 0.268 0.000 0.900 255 W CA 0.224 57.778 57.345 0.348 0.000 2.360 255 W CB -1.432 28.199 29.460 0.285 0.000 1.171 255 W HN -0.264 nan 8.180 nan 0.000 0.627 256 Y N 2.400 122.932 120.300 0.387 0.000 2.040 256 Y HA -0.217 4.333 4.550 -0.001 0.000 0.275 256 Y C 0.587 176.563 175.900 0.126 0.000 1.171 256 Y CA 1.839 60.063 58.100 0.208 0.000 1.123 256 Y CB -1.018 37.534 38.460 0.153 0.000 0.963 256 Y HN -0.234 nan 8.280 nan 0.000 0.493 257 D N 1.653 122.019 120.400 -0.056 0.000 2.487 257 D HA 0.308 4.948 4.640 -0.001 0.000 0.243 257 D C 0.582 176.794 176.300 -0.147 0.000 1.154 257 D CA 1.728 55.598 54.000 -0.217 0.000 0.876 257 D CB 0.401 41.147 40.800 -0.090 0.000 1.161 257 D HN 0.438 nan 8.370 nan 0.000 0.478 258 K N 0.726 121.008 120.400 -0.196 0.000 2.655 258 K HA 0.033 4.353 4.320 -0.001 0.000 0.183 258 K C 0.423 176.940 176.600 -0.139 0.000 1.262 258 K CA 0.266 56.477 56.287 -0.125 0.000 0.578 258 K CB -1.787 nan 32.500 nan 0.000 2.458 258 K HN 0.731 nan 8.250 nan 0.000 0.589 259 G N 1.802 110.496 108.800 -0.177 0.000 2.821 259 G HA2 0.400 4.360 3.960 -0.001 0.000 0.289 259 G HA3 0.400 4.360 3.960 -0.001 0.000 0.289 259 G C 0.616 175.465 174.900 -0.085 0.000 0.771 259 G CA 0.458 45.477 45.100 -0.135 0.000 1.908 259 G HN 0.904 nan 8.290 nan 0.000 0.539 260 E N 0.219 120.375 120.200 -0.074 0.000 2.481 260 E HA 0.164 4.513 4.350 -0.001 0.000 0.198 260 E C 0.120 176.696 176.600 -0.041 0.000 1.027 260 E CA -0.366 56.002 56.400 -0.054 0.000 0.900 260 E CB 0.265 29.932 29.700 -0.055 0.000 0.993 260 E HN 0.315 nan 8.360 nan 0.000 0.482 261 c N 0.405 118.982 118.600 -0.038 0.000 2.802 261 c HA 0.796 5.366 4.570 -0.001 0.000 0.307 261 c C 0.740 174.824 174.090 -0.010 0.000 1.222 261 c CA -0.658 55.658 56.329 -0.022 0.000 1.580 261 c CB 1.386 43.882 42.510 -0.023 0.000 2.119 261 c HN 0.459 nan 8.230 nan 0.000 0.479 262 G N 0.000 108.800 108.800 -0.000 0.000 5.446 262 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 262 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 262 G CA 0.000 45.105 45.100 0.009 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925