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 2rfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRICTGITSS NSPHVVKTAT QGEVNVTGVI PLTTTPTKSH FANLKGTQTR DATA SEQUENCE GKLCPNCLNc TDLDVALGRP KcMGTIPSAK ASILHEVKPV TSGcFPIMHD DATA SEQUENCE RTKIRQLPNL LRGYENIRLS ARNVTNAETA PGGPYIVGTS GScPNVTNGN DATA SEQUENCE GFFATMAWAV PKNKTATNPL TVEVPYIcTK GEDQITVWGF HSDDETQMVK DATA SEQUENCE LYGDSKPQKF TSSANGVTTH YVSQIGGFPN QAEDEGLPQS GRIVVDYMVQ DATA SEQUENCE KPGKTGTIAY QRGVLLPQKV WcASGRSKVI KGSLPLIGEA DcLHEKYGGL DATA SEQUENCE NKSKPYYTGE HAKAIGNcPI WVKTPLKLAN GTKYRPPAKL LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 R N 2.200 122.697 120.500 -0.004 0.000 2.360 2 R HA 0.588 4.928 4.340 0.000 0.000 0.318 2 R C -0.552 175.745 176.300 -0.005 0.000 0.950 2 R CA -0.538 55.559 56.100 -0.005 0.000 0.837 2 R CB 1.201 31.497 30.300 -0.005 0.000 1.165 2 R HN 0.330 nan 8.270 nan 0.000 0.458 3 I N 3.524 124.091 120.570 -0.005 0.000 2.359 3 I HA 0.387 4.557 4.170 0.000 0.000 0.294 3 I C -0.298 175.815 176.117 -0.006 0.000 0.987 3 I CA -0.585 60.711 61.300 -0.006 0.000 1.225 3 I CB 1.614 39.611 38.000 -0.005 0.000 1.366 3 I HN 0.565 nan 8.210 nan 0.000 0.466 4 C N 2.437 121.732 119.300 -0.007 0.000 3.080 4 C HA 0.608 5.068 4.460 0.000 0.000 0.307 4 C C 0.395 175.379 174.990 -0.009 0.000 1.311 4 C CA -0.690 58.323 59.018 -0.008 0.000 1.533 4 C CB 2.032 29.766 27.740 -0.010 0.000 1.970 4 C HN 0.812 nan 8.230 nan 0.000 0.467 5 T N -0.201 114.347 114.554 -0.009 0.000 2.910 5 T HA 0.709 5.059 4.350 0.000 0.000 0.293 5 T C -0.009 174.684 174.700 -0.013 0.000 1.015 5 T CA -0.087 62.007 62.100 -0.010 0.000 1.094 5 T CB 1.353 70.215 68.868 -0.009 0.000 0.968 5 T HN 1.313 nan 8.240 nan 0.000 0.521 6 G N 1.336 110.127 108.800 -0.014 0.000 2.692 6 G HA2 0.638 4.598 3.960 0.000 0.000 0.291 6 G HA3 0.638 4.598 3.960 0.000 0.000 0.291 6 G C -1.028 173.861 174.900 -0.020 0.000 1.423 6 G CA -1.137 43.951 45.100 -0.019 0.000 0.843 6 G HN 1.181 nan 8.290 nan 0.000 0.486 7 I N -1.878 118.677 120.570 -0.026 0.000 3.023 7 I HA 0.844 5.014 4.170 0.000 0.000 0.312 7 I C 0.215 176.311 176.117 -0.035 0.000 1.056 7 I CA -0.861 60.423 61.300 -0.027 0.000 1.033 7 I CB 2.261 40.244 38.000 -0.028 0.000 1.233 7 I HN 0.501 nan 8.210 nan 0.000 0.462 8 T N 1.151 115.687 114.554 -0.030 0.000 2.828 8 T HA 0.330 4.680 4.350 0.000 0.000 0.290 8 T C -0.211 174.455 174.700 -0.057 0.000 1.019 8 T CA -0.248 61.833 62.100 -0.032 0.000 1.031 8 T CB 0.790 69.650 68.868 -0.013 0.000 1.001 8 T HN 0.731 nan 8.240 nan 0.000 0.531 9 S N 1.187 116.853 115.700 -0.057 0.000 2.502 9 S HA 0.690 5.160 4.470 0.000 0.000 0.304 9 S C -0.914 173.678 174.600 -0.013 0.000 1.097 9 S CA -0.335 57.815 58.200 -0.083 0.000 1.045 9 S CB 0.693 63.825 63.200 -0.113 0.000 1.019 9 S HN 1.069 nan 8.310 nan 0.000 0.481 10 S N 3.668 119.390 115.700 0.036 0.000 2.611 10 S HA 0.446 4.916 4.470 0.000 0.000 0.268 10 S C -1.066 173.605 174.600 0.119 0.000 1.156 10 S CA -0.943 57.297 58.200 0.067 0.000 0.817 10 S CB 0.757 63.985 63.200 0.047 0.000 1.122 10 S HN 0.727 nan 8.310 nan 0.000 0.466 11 N N 0.933 119.679 118.700 0.076 0.000 2.301 11 N HA 0.183 4.924 4.740 0.000 0.000 0.267 11 N C -0.732 174.798 175.510 0.034 0.000 1.304 11 N CA 0.638 53.714 53.050 0.043 0.000 0.851 11 N CB 0.103 38.594 38.487 0.007 0.000 1.070 11 N HN 0.578 nan 8.380 nan 0.000 0.483 12 S N 5.163 120.860 115.700 -0.005 0.000 2.235 12 S HA 0.238 4.708 4.470 0.000 0.000 0.152 12 S C -2.006 172.487 174.600 -0.179 0.000 1.649 12 S CA -0.708 57.481 58.200 -0.019 0.000 1.277 12 S CB 1.438 64.729 63.200 0.151 0.000 1.299 12 S HN 0.626 nan 8.310 nan 0.000 0.388 13 P HA 0.004 nan 4.420 nan 0.000 0.230 13 P C -0.238 176.870 177.300 -0.321 0.000 1.168 13 P CA 0.469 63.344 63.100 -0.373 0.000 0.793 13 P CB 0.006 31.441 31.700 -0.441 0.000 0.851 14 H N -0.155 118.903 119.070 -0.020 0.000 2.610 14 H HA 0.330 4.886 4.556 0.000 0.000 0.336 14 H C -0.077 175.242 175.328 -0.014 0.000 1.087 14 H CA -0.643 55.395 56.048 -0.015 0.000 1.405 14 H CB 1.749 31.507 29.762 -0.007 0.000 1.460 14 H HN -0.146 nan 8.280 nan 0.000 0.538 15 V N 4.364 124.330 119.914 0.087 0.000 2.513 15 V HA 0.287 4.407 4.120 0.000 0.000 0.299 15 V C -0.447 175.671 176.094 0.041 0.000 1.035 15 V CA -0.595 61.729 62.300 0.041 0.000 0.889 15 V CB 1.946 33.773 31.823 0.007 0.000 0.988 15 V HN 0.515 nan 8.190 nan 0.000 0.440 16 V N 6.305 126.238 119.914 0.033 0.000 2.735 16 V HA 0.536 4.656 4.120 0.000 0.000 0.310 16 V C -0.881 175.219 176.094 0.010 0.000 1.061 16 V CA -1.104 61.209 62.300 0.020 0.000 0.913 16 V CB 2.537 34.374 31.823 0.024 0.000 1.005 16 V HN 0.992 nan 8.190 nan 0.000 0.428 17 K N 2.535 122.936 120.400 0.000 0.000 2.312 17 K HA 0.573 4.893 4.320 0.000 0.000 0.287 17 K C -0.062 176.536 176.600 -0.004 0.000 1.062 17 K CA -0.249 56.035 56.287 -0.005 0.000 0.934 17 K CB 0.662 33.152 32.500 -0.016 0.000 1.027 17 K HN 0.764 nan 8.250 nan 0.000 0.478 18 T N -1.618 112.936 114.554 -0.001 0.000 2.916 18 T HA 0.671 5.021 4.350 0.000 0.000 0.292 18 T C 0.725 175.424 174.700 -0.002 0.000 1.064 18 T CA -0.559 61.541 62.100 -0.000 0.000 1.011 18 T CB 1.865 70.736 68.868 0.005 0.000 1.152 18 T HN 0.355 nan 8.240 nan 0.000 0.510 19 A N 1.067 123.885 122.820 -0.003 0.000 1.874 19 A HA 0.169 4.489 4.320 0.000 0.000 0.214 19 A C 2.247 179.830 177.584 -0.002 0.000 1.189 19 A CA 1.601 53.636 52.037 -0.004 0.000 0.615 19 A CB -1.312 17.685 19.000 -0.005 0.000 0.830 19 A HN 0.875 nan 8.150 nan 0.000 0.443 20 T N -0.000 114.554 114.554 0.000 0.000 3.014 20 T HA 0.020 4.370 4.350 0.000 0.000 0.263 20 T C 1.292 175.994 174.700 0.003 0.000 1.078 20 T CA 1.095 63.196 62.100 0.001 0.000 1.135 20 T CB 0.005 68.874 68.868 0.002 0.000 0.895 20 T HN 0.545 nan 8.240 nan 0.000 0.480 21 Q N 0.620 120.423 119.800 0.005 0.000 2.157 21 Q HA 0.405 4.745 4.340 0.000 0.000 0.229 21 Q C 1.180 177.185 176.000 0.008 0.000 0.827 21 Q CA -0.215 55.593 55.803 0.008 0.000 1.055 21 Q CB 1.045 29.790 28.738 0.012 0.000 1.157 21 Q HN 0.472 nan 8.270 nan 0.000 0.482 22 G N 2.621 111.424 108.800 0.004 0.000 2.578 22 G HA2 -0.356 3.604 3.960 0.000 0.000 0.284 22 G HA3 -0.356 3.604 3.960 0.000 0.000 0.284 22 G C -0.319 174.583 174.900 0.004 0.000 1.283 22 G CA -0.158 44.944 45.100 0.003 0.000 0.944 22 G HN 0.440 nan 8.290 nan 0.000 0.558 23 E N -0.156 120.046 120.200 0.003 0.000 2.229 23 E HA 0.469 4.819 4.350 0.000 0.000 0.283 23 E C 0.410 177.017 176.600 0.011 0.000 1.030 23 E CA -0.185 56.217 56.400 0.004 0.000 0.836 23 E CB 0.965 30.663 29.700 -0.002 0.000 1.068 23 E HN 1.077 nan 8.360 nan 0.000 0.401 24 V N 1.676 121.601 119.914 0.018 0.000 2.864 24 V HA 0.544 4.664 4.120 0.000 0.000 0.314 24 V C -0.538 175.579 176.094 0.038 0.000 1.073 24 V CA -1.116 61.204 62.300 0.033 0.000 0.956 24 V CB 1.926 33.773 31.823 0.040 0.000 1.023 24 V HN 0.573 nan 8.190 nan 0.000 0.435 25 N N 1.449 120.179 118.700 0.050 0.000 2.518 25 N HA 0.709 5.449 4.740 0.000 0.000 0.283 25 N C -0.815 174.756 175.510 0.102 0.000 1.119 25 N CA -0.173 52.904 53.050 0.045 0.000 0.983 25 N CB 1.681 40.151 38.487 -0.028 0.000 1.139 25 N HN 0.744 nan 8.380 nan 0.000 0.465 26 V N 0.907 120.884 119.914 0.105 0.000 2.789 26 V HA 0.245 4.365 4.120 0.000 0.000 0.311 26 V C 1.066 177.261 176.094 0.168 0.000 1.073 26 V CA -0.687 61.690 62.300 0.128 0.000 0.921 26 V CB 1.868 33.753 31.823 0.104 0.000 1.009 26 V HN 0.795 nan 8.190 nan 0.000 0.426 27 T N 2.473 117.113 114.554 0.144 0.000 2.597 27 T HA -0.066 4.284 4.350 0.000 0.000 0.267 27 T C 0.743 175.577 174.700 0.223 0.000 1.053 27 T CA 2.161 64.348 62.100 0.144 0.000 1.165 27 T CB -0.154 68.768 68.868 0.090 0.000 0.863 27 T HN 0.998 nan 8.240 nan 0.000 0.427 28 G N -0.566 108.333 108.800 0.164 0.000 2.725 28 G HA2 0.610 4.570 3.960 0.000 0.000 0.288 28 G HA3 0.610 4.570 3.960 0.000 0.000 0.288 28 G C -1.581 173.269 174.900 -0.083 0.000 1.399 28 G CA -0.345 44.794 45.100 0.064 0.000 0.859 28 G HN 0.610 nan 8.290 nan 0.000 0.479 29 V N -2.431 117.312 119.914 -0.284 0.000 3.048 29 V HA 0.694 4.814 4.120 0.000 0.000 0.303 29 V C -0.907 175.078 176.094 -0.181 0.000 1.214 29 V CA -1.066 61.104 62.300 -0.217 0.000 0.984 29 V CB 1.695 33.360 31.823 -0.263 0.000 1.054 29 V HN 0.738 nan 8.190 nan 0.000 0.430 30 I N 3.627 124.133 120.570 -0.106 0.000 2.330 30 I HA 0.478 4.648 4.170 0.000 0.000 0.286 30 I C -2.452 173.622 176.117 -0.072 0.000 1.025 30 I CA -1.895 59.355 61.300 -0.085 0.000 1.197 30 I CB 1.894 39.858 38.000 -0.060 0.000 1.358 30 I HN 0.458 nan 8.210 nan 0.000 0.467 31 P HA 0.171 nan 4.420 nan 0.000 0.271 31 P C 0.097 177.367 177.300 -0.050 0.000 1.216 31 P CA -0.087 62.980 63.100 -0.055 0.000 0.776 31 P CB 0.759 32.425 31.700 -0.055 0.000 0.881 32 L N 0.467 121.676 121.223 -0.023 0.000 2.858 32 L HA 0.239 4.579 4.340 0.000 0.000 0.251 32 L C 0.728 177.594 176.870 -0.008 0.000 1.149 32 L CA 0.045 54.855 54.840 -0.049 0.000 0.955 32 L CB -0.083 41.990 42.059 0.023 0.000 1.289 32 L HN 0.366 nan 8.230 nan 0.000 0.542 33 T N -2.099 112.460 114.554 0.009 0.000 2.926 33 T HA 0.850 5.200 4.350 0.000 0.000 0.289 33 T C -0.152 174.544 174.700 -0.007 0.000 1.054 33 T CA -0.648 61.463 62.100 0.018 0.000 1.015 33 T CB 2.349 71.215 68.868 -0.004 0.000 1.167 33 T HN -0.006 nan 8.240 nan 0.000 0.526 34 T N -0.487 114.069 114.554 0.002 0.000 2.886 34 T HA 0.468 4.818 4.350 0.000 0.000 0.330 34 T C -1.056 173.628 174.700 -0.027 0.000 1.488 34 T CA -0.912 61.172 62.100 -0.026 0.000 1.054 34 T CB 1.442 70.281 68.868 -0.048 0.000 1.348 34 T HN 0.623 nan 8.240 nan 0.000 0.489 35 T N 3.804 118.319 114.554 -0.065 0.000 2.832 35 T HA 0.517 4.867 4.350 0.000 0.000 0.313 35 T C -2.259 172.289 174.700 -0.252 0.000 1.035 35 T CA -0.926 61.106 62.100 -0.112 0.000 0.950 35 T CB 0.365 69.202 68.868 -0.051 0.000 0.984 35 T HN 0.366 nan 8.240 nan 0.000 0.486 36 P HA 0.265 nan 4.420 nan 0.000 0.271 36 P C -0.187 176.785 177.300 -0.547 0.000 1.244 36 P CA -0.442 62.328 63.100 -0.550 0.000 0.793 36 P CB 0.366 31.602 31.700 -0.773 0.000 0.984 37 T N -1.883 112.501 114.554 -0.284 0.000 2.863 37 T HA 0.385 4.735 4.350 0.000 0.000 0.285 37 T C -0.253 174.465 174.700 0.030 0.000 1.009 37 T CA -1.171 60.882 62.100 -0.079 0.000 0.989 37 T CB 1.180 70.019 68.868 -0.048 0.000 1.004 37 T HN 0.088 nan 8.240 nan 0.000 0.455 38 K N 1.886 122.377 120.400 0.152 0.000 2.430 38 K HA 0.263 4.584 4.320 0.000 0.000 0.280 38 K C -0.212 176.408 176.600 0.033 0.000 1.063 38 K CA 0.346 56.711 56.287 0.131 0.000 1.071 38 K CB -0.188 32.379 32.500 0.112 0.000 0.899 38 K HN 0.755 nan 8.250 nan 0.000 0.473 39 S N 2.953 118.627 115.700 -0.043 0.000 2.704 39 S HA 0.409 4.879 4.470 0.000 0.000 0.296 39 S C -0.997 173.516 174.600 -0.145 0.000 1.138 39 S CA -0.847 57.302 58.200 -0.085 0.000 0.875 39 S CB 0.409 63.505 63.200 -0.173 0.000 1.151 39 S HN 0.790 nan 8.310 nan 0.000 0.500 40 H N 0.489 119.532 119.070 -0.045 0.000 2.607 40 H HA 0.385 4.941 4.556 0.000 0.000 0.367 40 H C -0.952 174.358 175.328 -0.031 0.000 1.181 40 H CA 0.022 56.091 56.048 0.035 0.000 1.402 40 H CB -0.044 29.758 29.762 0.068 0.000 1.474 40 H HN 0.350 nan 8.280 nan 0.000 0.596 41 F N 0.251 120.241 119.950 0.067 0.000 2.382 41 F HA 0.475 5.002 4.527 0.000 0.000 0.331 41 F C 0.879 176.716 175.800 0.063 0.000 1.121 41 F CA 0.406 58.411 58.000 0.007 0.000 1.183 41 F CB 1.081 40.096 39.000 0.024 0.000 1.207 41 F HN 0.843 nan 8.300 nan 0.000 0.555 42 A N 1.565 124.479 122.820 0.158 0.000 2.686 42 A HA 0.487 4.807 4.320 0.000 0.000 0.263 42 A C -1.049 176.597 177.584 0.102 0.000 1.264 42 A CA -0.788 51.318 52.037 0.114 0.000 0.799 42 A CB 1.022 20.029 19.000 0.013 0.000 1.363 42 A HN 0.630 nan 8.150 nan 0.000 0.507 43 N N 0.805 119.545 118.700 0.067 0.000 2.501 43 N HA 0.319 5.059 4.740 0.000 0.000 0.245 43 N C -1.154 174.377 175.510 0.035 0.000 0.974 43 N CA -0.300 52.781 53.050 0.051 0.000 0.941 43 N CB 0.711 39.223 38.487 0.041 0.000 1.122 43 N HN 0.547 nan 8.380 nan 0.000 0.507 44 L N 3.947 125.192 121.223 0.037 0.000 2.615 44 L HA -0.106 4.235 4.340 0.000 0.000 0.284 44 L C 1.766 178.648 176.870 0.019 0.000 1.237 44 L CA 0.801 55.656 54.840 0.025 0.000 0.905 44 L CB 0.492 42.567 42.059 0.028 0.000 1.149 44 L HN 0.524 nan 8.230 nan 0.000 0.499 45 K N 3.306 123.713 120.400 0.012 0.000 1.970 45 K HA -0.148 4.172 4.320 0.000 0.000 0.225 45 K C 1.467 178.074 176.600 0.012 0.000 1.045 45 K CA 1.675 57.968 56.287 0.010 0.000 1.002 45 K CB -0.601 31.902 32.500 0.006 0.000 0.743 45 K HN 0.941 nan 8.250 nan 0.000 0.445 46 G N 0.516 109.323 108.800 0.012 0.000 2.708 46 G HA2 -0.088 3.872 3.960 0.000 0.000 0.210 46 G HA3 -0.088 3.872 3.960 0.000 0.000 0.210 46 G C 0.226 175.135 174.900 0.014 0.000 1.141 46 G CA 0.611 45.718 45.100 0.012 0.000 0.788 46 G HN 0.239 nan 8.290 nan 0.000 0.531 47 T N -0.025 114.538 114.554 0.015 0.000 2.906 47 T HA 0.460 4.810 4.350 0.000 0.000 0.295 47 T C -0.687 174.023 174.700 0.017 0.000 1.075 47 T CA -0.629 61.481 62.100 0.016 0.000 1.005 47 T CB 2.215 71.093 68.868 0.017 0.000 1.136 47 T HN 0.085 nan 8.240 nan 0.000 0.498 48 Q N 0.971 120.781 119.800 0.017 0.000 2.222 48 Q HA 0.568 4.908 4.340 0.000 0.000 0.252 48 Q C -0.663 175.347 176.000 0.017 0.000 0.926 48 Q CA -0.614 55.199 55.803 0.017 0.000 0.899 48 Q CB 1.358 30.106 28.738 0.016 0.000 1.250 48 Q HN 0.487 nan 8.270 nan 0.000 0.441 49 T N 1.618 116.183 114.554 0.018 0.000 2.856 49 T HA 0.493 4.843 4.350 0.000 0.000 0.283 49 T C -0.499 174.207 174.700 0.010 0.000 1.008 49 T CA -0.647 61.464 62.100 0.018 0.000 0.997 49 T CB 1.566 70.450 68.868 0.027 0.000 0.992 49 T HN 0.321 nan 8.240 nan 0.000 0.454 50 R N 0.492 120.996 120.500 0.007 0.000 2.599 50 R HA 0.625 4.965 4.340 0.000 0.000 0.295 50 R C 0.282 176.583 176.300 0.002 0.000 0.963 50 R CA -0.428 55.674 56.100 0.004 0.000 0.883 50 R CB 1.429 31.731 30.300 0.005 0.000 1.171 50 R HN 0.881 nan 8.270 nan 0.000 0.450 51 G N 2.396 111.190 108.800 -0.011 0.000 4.250 51 G HA2 0.153 4.114 3.960 0.000 0.000 0.242 51 G HA3 0.153 4.114 3.960 0.000 0.000 0.242 51 G C -0.574 174.315 174.900 -0.019 0.000 1.075 51 G CA -0.160 44.917 45.100 -0.039 0.000 0.846 51 G HN 0.397 nan 8.290 nan 0.000 0.445 52 K N 1.154 121.573 120.400 0.032 0.000 2.731 52 K HA 0.299 4.619 4.320 0.000 0.000 0.257 52 K C 0.852 177.474 176.600 0.037 0.000 1.032 52 K CA -0.600 55.717 56.287 0.051 0.000 0.983 52 K CB 1.804 34.297 32.500 -0.012 0.000 1.248 52 K HN -0.029 nan 8.250 nan 0.000 0.484 53 L N 0.360 121.604 121.223 0.035 0.000 2.151 53 L HA -0.281 4.059 4.340 0.000 0.000 0.219 53 L C 1.036 177.916 176.870 0.017 0.000 1.083 53 L CA 1.337 56.174 54.840 -0.004 0.000 0.782 53 L CB -0.245 41.787 42.059 -0.045 0.000 0.891 53 L HN 0.581 nan 8.230 nan 0.000 0.439 54 C N -0.927 118.392 119.300 0.032 0.000 2.535 54 C HA 0.422 4.882 4.460 0.000 0.000 0.319 54 C C -1.268 173.737 174.990 0.025 0.000 1.171 54 C CA -1.294 57.746 59.018 0.037 0.000 1.394 54 C CB 1.566 29.340 27.740 0.057 0.000 1.990 54 C HN 0.029 nan 8.230 nan 0.000 0.466 55 P HA 0.006 nan 4.420 nan 0.000 0.217 55 P C 0.812 178.119 177.300 0.013 0.000 1.153 55 P CA 1.205 64.311 63.100 0.010 0.000 0.843 55 P CB -0.033 31.671 31.700 0.006 0.000 0.794 56 N N -0.030 118.681 118.700 0.018 0.000 2.421 56 N HA -0.019 4.721 4.740 0.000 0.000 0.201 56 N C 0.256 175.779 175.510 0.021 0.000 1.198 56 N CA 0.050 53.110 53.050 0.017 0.000 0.838 56 N CB -1.314 37.183 38.487 0.016 0.000 1.011 56 N HN 0.066 nan 8.380 nan 0.000 0.463 57 C N 0.403 119.719 119.300 0.027 0.000 2.688 57 C HA 0.374 4.834 4.460 0.000 0.000 0.297 57 C C 1.035 176.041 174.990 0.025 0.000 1.308 57 C CA -0.710 58.326 59.018 0.031 0.000 1.726 57 C CB -2.193 25.575 27.740 0.047 0.000 1.982 57 C HN 0.449 nan 8.230 nan 0.000 0.604 58 L N 1.059 122.292 121.223 0.017 0.000 7.157 58 L HA -0.284 4.057 4.340 0.000 0.000 0.086 58 L C 0.652 177.531 176.870 0.014 0.000 1.328 58 L CA 1.233 56.081 54.840 0.012 0.000 1.636 58 L CB -0.246 41.819 42.059 0.010 0.000 2.707 58 L HN 0.491 nan 8.230 nan 0.000 1.092 59 N N 0.644 119.351 118.700 0.011 0.000 2.349 59 N HA 0.115 4.855 4.740 0.000 0.000 0.296 59 N C -1.013 174.507 175.510 0.018 0.000 1.304 59 N CA 0.801 53.858 53.050 0.011 0.000 1.051 59 N CB -0.673 37.818 38.487 0.007 0.000 1.466 59 N HN 0.510 nan 8.380 nan 0.000 0.487 60 c N -0.074 118.540 118.600 0.023 0.000 3.321 60 c HA 0.552 5.122 4.570 0.000 0.000 0.329 60 c C 0.350 174.462 174.090 0.036 0.000 1.394 60 c CA -0.976 55.373 56.329 0.032 0.000 1.291 60 c CB 1.170 43.704 42.510 0.041 0.000 1.606 60 c HN 0.677 nan 8.230 nan 0.000 0.463 61 T N -1.626 112.951 114.554 0.038 0.000 2.881 61 T HA 0.314 4.664 4.350 0.000 0.000 0.278 61 T C 0.472 175.194 174.700 0.036 0.000 0.982 61 T CA -0.139 61.981 62.100 0.034 0.000 0.989 61 T CB 0.702 69.579 68.868 0.015 0.000 1.058 61 T HN 0.657 nan 8.240 nan 0.000 0.529 62 D N 0.098 120.509 120.400 0.019 0.000 2.162 62 D HA -0.049 4.591 4.640 0.000 0.000 0.203 62 D C 1.951 178.241 176.300 -0.017 0.000 0.967 62 D CA 0.446 54.445 54.000 -0.001 0.000 0.840 62 D CB -0.134 40.642 40.800 -0.041 0.000 0.972 62 D HN 0.280 nan 8.370 nan 0.000 0.482 63 L N 1.874 123.081 121.223 -0.028 0.000 2.046 63 L HA -0.133 4.207 4.340 0.000 0.000 0.208 63 L C 1.536 178.420 176.870 0.023 0.000 1.077 63 L CA 1.775 56.599 54.840 -0.026 0.000 0.747 63 L CB -0.755 41.279 42.059 -0.040 0.000 0.896 63 L HN -0.176 nan 8.230 nan 0.000 0.432 64 D N -0.659 119.774 120.400 0.055 0.000 2.106 64 D HA -0.200 4.440 4.640 0.000 0.000 0.191 64 D C 2.291 178.672 176.300 0.135 0.000 0.997 64 D CA 1.950 56.017 54.000 0.111 0.000 0.834 64 D CB -0.338 40.519 40.800 0.094 0.000 0.956 64 D HN 0.262 nan 8.370 nan 0.000 0.448 65 V N 1.612 121.597 119.914 0.118 0.000 2.287 65 V HA -0.267 3.853 4.120 0.000 0.000 0.248 65 V C 2.587 178.858 176.094 0.294 0.000 1.053 65 V CA 1.874 64.277 62.300 0.172 0.000 1.027 65 V CB -0.930 30.978 31.823 0.141 0.000 0.646 65 V HN 0.198 nan 8.190 nan 0.000 0.447 66 A N 0.015 122.957 122.820 0.203 0.000 1.873 66 A HA -0.219 4.101 4.320 0.000 0.000 0.218 66 A C 2.169 179.967 177.584 0.358 0.000 1.193 66 A CA 2.162 54.352 52.037 0.255 0.000 0.629 66 A CB -0.678 18.312 19.000 -0.018 0.000 0.826 66 A HN 0.528 nan 8.150 nan 0.000 0.447 67 L N -1.332 119.960 121.223 0.116 0.000 2.376 67 L HA 0.103 4.443 4.340 0.000 0.000 0.219 67 L C 1.607 178.517 176.870 0.068 0.000 1.133 67 L CA 0.595 55.386 54.840 -0.081 0.000 0.816 67 L CB -0.441 41.387 42.059 -0.386 0.000 0.933 67 L HN 0.668 nan 8.230 nan 0.000 0.449 68 G N 1.108 110.019 108.800 0.184 0.000 2.165 68 G HA2 -0.289 3.672 3.960 0.000 0.000 0.226 68 G HA3 -0.289 3.672 3.960 0.000 0.000 0.226 68 G C 0.352 175.363 174.900 0.186 0.000 1.035 68 G CA 0.189 45.365 45.100 0.125 0.000 0.744 68 G HN 0.480 nan 8.290 nan 0.000 0.501 69 R N -0.068 120.574 120.500 0.237 0.000 2.734 69 R HA 0.360 4.701 4.340 0.000 0.000 0.266 69 R C -0.816 175.484 176.300 0.001 0.000 1.044 69 R CA -0.277 55.861 56.100 0.063 0.000 1.128 69 R CB 0.655 31.008 30.300 0.088 0.000 1.010 69 R HN 0.070 nan 8.270 nan 0.000 0.461 70 P HA -0.242 nan 4.420 nan 0.000 0.213 70 P C 0.630 177.924 177.300 -0.011 0.000 1.176 70 P CA 1.715 64.795 63.100 -0.035 0.000 0.919 70 P CB 0.005 31.677 31.700 -0.047 0.000 0.791 71 K N 0.152 120.548 120.400 -0.006 0.000 2.025 71 K HA -0.068 4.253 4.320 0.000 0.000 0.207 71 K C 0.566 177.176 176.600 0.016 0.000 1.049 71 K CA 1.375 57.664 56.287 0.004 0.000 0.933 71 K CB -1.284 31.218 32.500 0.003 0.000 0.714 71 K HN 0.091 nan 8.250 nan 0.000 0.438 72 c N 2.513 121.130 118.600 0.028 0.000 3.684 72 c HA 0.301 4.871 4.570 0.000 0.000 0.584 72 c C 0.480 174.604 174.090 0.058 0.000 1.130 72 c CA -0.335 56.023 56.329 0.048 0.000 1.194 72 c CB -2.062 40.487 42.510 0.064 0.000 1.457 72 c HN 0.446 nan 8.230 nan 0.000 0.647 73 M N 0.894 120.517 119.600 0.038 0.000 2.876 73 M HA 0.192 4.672 4.480 0.000 0.000 0.367 73 M C 0.970 177.289 176.300 0.031 0.000 1.242 73 M CA 0.060 55.377 55.300 0.030 0.000 0.889 73 M CB 0.378 32.978 32.600 0.001 0.000 1.353 73 M HN 0.609 nan 8.290 nan 0.000 0.511 74 G N 1.107 109.935 108.800 0.046 0.000 2.343 74 G HA2 0.177 4.137 3.960 0.000 0.000 0.254 74 G HA3 0.177 4.137 3.960 0.000 0.000 0.254 74 G C -0.012 174.923 174.900 0.058 0.000 1.277 74 G CA 0.032 45.158 45.100 0.043 0.000 0.909 74 G HN 0.218 nan 8.290 nan 0.000 0.502 75 T N 3.606 118.187 114.554 0.044 0.000 2.751 75 T HA 0.222 4.572 4.350 0.000 0.000 0.290 75 T C 0.781 175.517 174.700 0.060 0.000 0.919 75 T CA 0.233 62.363 62.100 0.051 0.000 1.136 75 T CB -0.161 68.725 68.868 0.029 0.000 0.875 75 T HN 0.496 nan 8.240 nan 0.000 0.532 76 I N 4.479 125.103 120.570 0.090 0.000 2.377 76 I HA 0.668 4.838 4.170 0.000 0.000 0.293 76 I C -2.319 173.837 176.117 0.066 0.000 0.987 76 I CA -2.474 58.871 61.300 0.076 0.000 1.185 76 I CB 2.322 40.372 38.000 0.083 0.000 1.341 76 I HN 0.357 nan 8.210 nan 0.000 0.455 77 P HA 0.410 nan 4.420 nan 0.000 0.323 77 P C -0.622 176.697 177.300 0.031 0.000 1.363 77 P CA -0.311 62.811 63.100 0.035 0.000 0.851 77 P CB 0.873 32.590 31.700 0.028 0.000 2.110 78 S N -1.373 114.343 115.700 0.026 0.000 2.521 78 S HA 0.737 5.207 4.470 0.000 0.000 0.295 78 S C -0.719 173.894 174.600 0.022 0.000 1.098 78 S CA -0.385 57.831 58.200 0.026 0.000 0.999 78 S CB 1.412 64.629 63.200 0.028 0.000 1.034 78 S HN 0.704 nan 8.310 nan 0.000 0.483 79 A N 1.816 124.648 122.820 0.020 0.000 2.498 79 A HA 0.701 5.021 4.320 0.000 0.000 0.298 79 A C -0.059 177.536 177.584 0.017 0.000 1.075 79 A CA -0.695 51.352 52.037 0.017 0.000 0.714 79 A CB 1.300 20.308 19.000 0.013 0.000 1.299 79 A HN 0.739 nan 8.150 nan 0.000 0.407 80 K N -0.030 120.380 120.400 0.016 0.000 2.358 80 K HA 0.423 4.743 4.320 0.000 0.000 0.197 80 K C 0.098 176.703 176.600 0.008 0.000 1.025 80 K CA 0.654 56.949 56.287 0.013 0.000 1.104 80 K CB 0.722 33.231 32.500 0.015 0.000 0.855 80 K HN 0.736 nan 8.250 nan 0.000 0.531 81 A N 0.760 123.586 122.820 0.009 0.000 2.398 81 A HA 0.600 4.920 4.320 0.000 0.000 0.301 81 A C -0.918 176.669 177.584 0.005 0.000 1.041 81 A CA -0.601 51.441 52.037 0.008 0.000 0.711 81 A CB 1.453 20.464 19.000 0.018 0.000 1.240 81 A HN 0.012 nan 8.150 nan 0.000 0.420 82 S N 1.881 117.579 115.700 -0.004 0.000 2.614 82 S HA 0.561 5.031 4.470 0.000 0.000 0.288 82 S C -0.615 173.976 174.600 -0.014 0.000 1.137 82 S CA -0.356 57.839 58.200 -0.009 0.000 0.992 82 S CB 1.177 64.363 63.200 -0.023 0.000 1.026 82 S HN 0.629 nan 8.310 nan 0.000 0.486 83 I N 2.822 123.388 120.570 -0.007 0.000 2.440 83 I HA 0.268 4.438 4.170 0.000 0.000 0.294 83 I C -0.726 175.393 176.117 0.003 0.000 0.995 83 I CA -0.821 60.459 61.300 -0.032 0.000 1.306 83 I CB 1.261 39.207 38.000 -0.091 0.000 1.407 83 I HN 0.450 nan 8.210 nan 0.000 0.501 84 L N 7.617 128.803 121.223 -0.062 0.000 2.287 84 L HA 0.287 4.627 4.340 0.000 0.000 0.280 84 L C 0.434 177.232 176.870 -0.119 0.000 1.055 84 L CA 0.151 54.926 54.840 -0.108 0.000 0.863 84 L CB -0.027 41.958 42.059 -0.123 0.000 1.245 84 L HN 0.637 nan 8.230 nan 0.000 0.432 85 H N 0.880 119.857 119.070 -0.155 0.000 2.547 85 H HA 0.360 4.916 4.556 0.000 0.000 0.272 85 H C -0.289 174.970 175.328 -0.115 0.000 0.971 85 H CA -0.041 55.912 56.048 -0.157 0.000 1.245 85 H CB 0.259 29.931 29.762 -0.150 0.000 1.440 85 H HN 0.530 nan 8.280 nan 0.000 0.540 86 E N 2.034 121.918 120.200 -0.526 0.000 2.070 86 E HA 0.084 4.434 4.350 0.000 0.000 0.261 86 E C 0.252 176.714 176.600 -0.229 0.000 0.926 86 E CA -0.234 55.966 56.400 -0.334 0.000 0.760 86 E CB 2.443 31.908 29.700 -0.392 0.000 1.133 86 E HN 0.246 nan 8.360 nan 0.000 0.420 87 V N 3.860 123.683 119.914 -0.151 0.000 2.307 87 V HA -0.127 3.993 4.120 0.000 0.000 0.245 87 V C 0.373 176.403 176.094 -0.106 0.000 1.045 87 V CA 1.602 63.832 62.300 -0.116 0.000 1.024 87 V CB 0.125 31.896 31.823 -0.086 0.000 0.651 87 V HN 0.427 nan 8.190 nan 0.000 0.449 88 K N 2.495 122.833 120.400 -0.103 0.000 2.499 88 K HA 0.395 4.715 4.320 0.000 0.000 0.215 88 K C -2.657 173.871 176.600 -0.120 0.000 1.041 88 K CA -1.721 54.506 56.287 -0.100 0.000 1.031 88 K CB 1.196 33.645 32.500 -0.084 0.000 1.479 88 K HN 0.380 nan 8.250 nan 0.000 0.518 89 P HA 0.041 nan 4.420 nan 0.000 0.272 89 P C -0.091 177.120 177.300 -0.148 0.000 1.223 89 P CA -0.425 62.592 63.100 -0.139 0.000 0.784 89 P CB 1.048 32.660 31.700 -0.147 0.000 0.923 90 V N -1.238 118.597 119.914 -0.131 0.000 3.103 90 V HA 0.739 4.859 4.120 0.000 0.000 0.318 90 V C 0.010 176.049 176.094 -0.091 0.000 1.114 90 V CA -0.718 61.486 62.300 -0.159 0.000 1.020 90 V CB 1.274 33.022 31.823 -0.126 0.000 1.085 90 V HN 0.604 nan 8.190 nan 0.000 0.446 91 T N 0.945 115.458 114.554 -0.068 0.000 2.943 91 T HA 0.575 4.925 4.350 0.000 0.000 0.284 91 T C 0.497 175.220 174.700 0.037 0.000 1.015 91 T CA 0.049 62.172 62.100 0.039 0.000 1.042 91 T CB 1.374 70.337 68.868 0.158 0.000 1.055 91 T HN 1.235 nan 8.240 nan 0.000 0.500 92 S N -0.894 114.839 115.700 0.054 0.000 2.751 92 S HA 0.671 5.141 4.470 0.000 0.000 0.247 92 S C 0.542 175.169 174.600 0.044 0.000 1.103 92 S CA -0.174 58.049 58.200 0.038 0.000 1.090 92 S CB -0.146 63.070 63.200 0.027 0.000 0.928 92 S HN 1.472 nan 8.310 nan 0.000 0.502 93 G N -0.283 108.555 108.800 0.064 0.000 2.332 93 G HA2 0.342 4.302 3.960 0.000 0.000 0.265 93 G HA3 0.342 4.302 3.960 0.000 0.000 0.265 93 G C -0.129 174.814 174.900 0.072 0.000 1.329 93 G CA 0.105 45.235 45.100 0.050 0.000 0.949 93 G HN 1.255 nan 8.290 nan 0.000 0.476 94 c N -2.285 116.326 118.600 0.020 0.000 0.168 94 c HA -0.142 4.428 4.570 0.000 0.000 0.017 94 c C 1.000 175.139 174.090 0.081 0.000 0.171 94 c CA 0.614 56.929 56.329 -0.022 0.000 0.499 94 c CB -1.460 40.967 42.510 -0.138 0.000 3.212 94 c HN 1.782 nan 8.230 nan 0.000 1.118 95 F N 4.938 124.862 119.950 -0.044 0.000 2.543 95 F HA 0.361 4.888 4.527 0.000 0.000 0.375 95 F C -1.288 174.540 175.800 0.045 0.000 1.075 95 F CA -1.327 56.702 58.000 0.048 0.000 1.225 95 F CB 0.670 39.753 39.000 0.138 0.000 1.099 95 F HN 0.455 nan 8.300 nan 0.000 0.561 96 P HA -0.060 nan 4.420 nan 0.000 0.258 96 P C -0.612 176.772 177.300 0.141 0.000 1.172 96 P CA 0.892 64.130 63.100 0.231 0.000 0.762 96 P CB 0.151 31.913 31.700 0.102 0.000 0.764 97 I N 3.737 124.199 120.570 -0.181 0.000 2.460 97 I HA 0.323 4.493 4.170 0.000 0.000 0.298 97 I C 1.193 176.936 176.117 -0.624 0.000 0.989 97 I CA -0.977 60.004 61.300 -0.532 0.000 1.173 97 I CB 1.361 38.864 38.000 -0.827 0.000 1.338 97 I HN 0.075 nan 8.210 nan 0.000 0.456 98 M N 5.083 124.403 119.600 -0.468 0.000 3.176 98 M HA 0.186 4.666 4.480 0.000 0.000 0.284 98 M C 0.624 176.751 176.300 -0.287 0.000 1.392 98 M CA -0.200 54.928 55.300 -0.288 0.000 1.520 98 M CB -0.309 32.173 32.600 -0.196 0.000 1.100 98 M HN 0.607 nan 8.290 nan 0.000 0.555 99 H N 0.031 119.022 119.070 -0.131 0.000 2.267 99 H HA -0.152 4.404 4.556 0.000 0.000 0.297 99 H C 1.072 176.329 175.328 -0.117 0.000 1.080 99 H CA 1.767 57.731 56.048 -0.139 0.000 1.278 99 H CB -0.010 29.691 29.762 -0.102 0.000 1.365 99 H HN 0.500 nan 8.280 nan 0.000 0.489 100 D N 0.330 120.774 120.400 0.074 0.000 2.420 100 D HA -0.079 4.561 4.640 0.000 0.000 0.233 100 D C 1.094 177.395 176.300 0.002 0.000 1.017 100 D CA 0.581 54.596 54.000 0.026 0.000 0.951 100 D CB -0.106 40.712 40.800 0.029 0.000 0.877 100 D HN 0.453 nan 8.370 nan 0.000 0.528 101 R N -0.532 119.951 120.500 -0.028 0.000 2.362 101 R HA 0.114 4.454 4.340 0.000 0.000 0.227 101 R C 0.671 176.976 176.300 0.008 0.000 0.905 101 R CA 0.321 56.417 56.100 -0.007 0.000 1.067 101 R CB 0.552 30.836 30.300 -0.028 0.000 1.078 101 R HN 0.175 nan 8.270 nan 0.000 0.516 102 T N -2.558 111.963 114.554 -0.055 0.000 2.841 102 T HA 0.173 4.523 4.350 0.000 0.000 0.296 102 T C 0.429 175.077 174.700 -0.088 0.000 1.166 102 T CA -1.085 60.974 62.100 -0.068 0.000 1.007 102 T CB 2.063 70.805 68.868 -0.210 0.000 1.253 102 T HN 0.028 nan 8.240 nan 0.000 0.511 103 K N 0.228 120.549 120.400 -0.132 0.000 2.589 103 K HA 0.059 4.379 4.320 0.000 0.000 0.192 103 K C 1.436 177.991 176.600 -0.075 0.000 1.029 103 K CA 0.241 56.450 56.287 -0.131 0.000 1.031 103 K CB -0.491 31.875 32.500 -0.223 0.000 0.821 103 K HN 0.463 nan 8.250 nan 0.000 0.502 104 I N 2.278 122.794 120.570 -0.091 0.000 2.264 104 I HA -0.230 3.940 4.170 0.000 0.000 0.248 104 I C 2.384 178.536 176.117 0.058 0.000 1.111 104 I CA 1.235 62.540 61.300 0.010 0.000 1.382 104 I CB -0.179 37.750 38.000 -0.118 0.000 1.060 104 I HN 0.163 nan 8.210 nan 0.000 0.418 105 R N 0.023 120.528 120.500 0.009 0.000 2.153 105 R HA -0.226 4.114 4.340 0.000 0.000 0.252 105 R C 1.885 178.172 176.300 -0.021 0.000 1.158 105 R CA 1.727 57.816 56.100 -0.019 0.000 0.975 105 R CB -0.180 30.092 30.300 -0.045 0.000 0.871 105 R HN 0.478 nan 8.270 nan 0.000 0.450 106 Q N 0.002 119.820 119.800 0.030 0.000 2.444 106 Q HA -0.042 4.298 4.340 0.000 0.000 0.206 106 Q C 1.817 177.802 176.000 -0.026 0.000 0.948 106 Q CA 0.207 56.016 55.803 0.009 0.000 0.946 106 Q CB 0.020 28.788 28.738 0.050 0.000 1.027 106 Q HN 0.246 nan 8.270 nan 0.000 0.513 107 L N 2.624 123.839 121.223 -0.013 0.000 1.991 107 L HA -0.198 4.142 4.340 0.000 0.000 0.221 107 L C -0.801 175.889 176.870 -0.300 0.000 1.079 107 L CA 2.485 57.161 54.840 -0.274 0.000 0.778 107 L CB -1.516 40.434 42.059 -0.181 0.000 0.893 107 L HN 0.120 nan 8.230 nan 0.000 0.437 108 P HA -0.181 nan 4.420 nan 0.000 0.215 108 P C 1.012 178.184 177.300 -0.214 0.000 1.157 108 P CA 1.843 64.803 63.100 -0.233 0.000 0.874 108 P CB -0.397 31.200 31.700 -0.172 0.000 0.790 109 N N -0.452 118.142 118.700 -0.177 0.000 2.309 109 N HA -0.101 4.639 4.740 0.000 0.000 0.182 109 N C 1.764 177.183 175.510 -0.151 0.000 1.018 109 N CA 0.550 53.507 53.050 -0.156 0.000 0.876 109 N CB -0.844 37.563 38.487 -0.132 0.000 0.972 109 N HN 0.114 nan 8.380 nan 0.000 0.434 110 L N 1.231 122.354 121.223 -0.168 0.000 2.044 110 L HA 0.028 4.369 4.340 0.000 0.000 0.205 110 L C 1.981 178.766 176.870 -0.143 0.000 1.075 110 L CA 1.223 55.963 54.840 -0.168 0.000 0.747 110 L CB -0.956 40.974 42.059 -0.215 0.000 0.903 110 L HN 0.032 nan 8.230 nan 0.000 0.435 111 L N -0.503 120.607 121.223 -0.189 0.000 1.990 111 L HA -0.273 4.067 4.340 0.000 0.000 0.213 111 L C 2.759 179.602 176.870 -0.045 0.000 1.072 111 L CA 1.790 56.546 54.840 -0.139 0.000 0.755 111 L CB -0.679 41.109 42.059 -0.452 0.000 0.889 111 L HN 0.264 nan 8.230 nan 0.000 0.432 112 R N 0.038 120.463 120.500 -0.126 0.000 2.178 112 R HA -0.239 4.101 4.340 0.000 0.000 0.257 112 R C 2.215 178.457 176.300 -0.097 0.000 1.163 112 R CA 1.594 57.636 56.100 -0.097 0.000 0.981 112 R CB -0.742 29.493 30.300 -0.109 0.000 0.878 112 R HN 0.539 nan 8.270 nan 0.000 0.454 113 G N -0.654 108.042 108.800 -0.174 0.000 2.485 113 G HA2 -0.248 3.712 3.960 0.000 0.000 0.221 113 G HA3 -0.248 3.712 3.960 0.000 0.000 0.221 113 G C 0.133 174.837 174.900 -0.328 0.000 1.115 113 G CA 0.827 45.749 45.100 -0.296 0.000 0.751 113 G HN 0.284 nan 8.290 nan 0.000 0.567 114 Y N -0.798 119.454 120.300 -0.081 0.000 2.354 114 Y HA 0.360 4.910 4.550 0.000 0.000 0.322 114 Y C 1.534 177.406 175.900 -0.046 0.000 1.253 114 Y CA -0.486 57.580 58.100 -0.058 0.000 1.272 114 Y CB 1.320 39.741 38.460 -0.065 0.000 1.255 114 Y HN 0.078 nan 8.280 nan 0.000 0.500 115 E N 0.803 121.094 120.200 0.151 0.000 2.086 115 E HA -0.064 4.286 4.350 0.000 0.000 0.190 115 E C -0.511 176.134 176.600 0.075 0.000 0.975 115 E CA 0.559 57.008 56.400 0.082 0.000 0.813 115 E CB 0.233 29.971 29.700 0.064 0.000 0.768 115 E HN 0.628 nan 8.360 nan 0.000 0.457 116 N N 1.229 119.981 118.700 0.086 0.000 2.321 116 N HA 0.338 5.078 4.740 0.000 0.000 0.299 116 N C -0.422 175.092 175.510 0.008 0.000 1.048 116 N CA -0.418 52.658 53.050 0.043 0.000 0.836 116 N CB 2.262 40.768 38.487 0.032 0.000 1.269 116 N HN 0.233 nan 8.380 nan 0.000 0.486 117 I N -1.657 118.920 120.570 0.012 0.000 2.827 117 I HA 0.660 4.830 4.170 0.000 0.000 0.298 117 I C -1.469 174.725 176.117 0.130 0.000 1.235 117 I CA -1.040 60.266 61.300 0.010 0.000 1.021 117 I CB 2.654 40.604 38.000 -0.084 0.000 1.259 117 I HN 0.449 nan 8.210 nan 0.000 0.427 118 R N 4.868 125.517 120.500 0.247 0.000 2.651 118 R HA 0.500 4.840 4.340 0.000 0.000 0.278 118 R C -0.053 176.360 176.300 0.188 0.000 1.010 118 R CA -1.018 55.209 56.100 0.212 0.000 0.896 118 R CB 2.050 32.391 30.300 0.068 0.000 1.211 118 R HN 0.734 nan 8.270 nan 0.000 0.456 119 L N 0.417 121.627 121.223 -0.022 0.000 1.991 119 L HA -0.201 4.139 4.340 0.000 0.000 0.221 119 L C 0.708 177.289 176.870 -0.482 0.000 1.079 119 L CA 1.769 56.344 54.840 -0.441 0.000 0.778 119 L CB -0.456 41.457 42.059 -0.243 0.000 0.893 119 L HN 0.881 nan 8.230 nan 0.000 0.437 120 S N -3.484 112.074 115.700 -0.237 0.000 2.915 120 S HA 0.285 4.755 4.470 0.000 0.000 0.274 120 S C -0.545 173.979 174.600 -0.126 0.000 0.746 120 S CA -0.359 57.728 58.200 -0.188 0.000 0.796 120 S CB 0.079 63.133 63.200 -0.244 0.000 1.004 120 S HN 0.302 nan 8.310 nan 0.000 0.549 121 A N 3.010 125.773 122.820 -0.094 0.000 2.734 121 A HA 0.752 5.072 4.320 0.000 0.000 0.279 121 A C 0.472 178.017 177.584 -0.064 0.000 1.386 121 A CA 0.531 52.527 52.037 -0.069 0.000 0.987 121 A CB -0.449 18.520 19.000 -0.053 0.000 1.041 121 A HN 0.997 nan 8.150 nan 0.000 0.569 122 R N -0.796 119.659 120.500 -0.075 0.000 3.357 122 R HA 0.086 4.426 4.340 0.000 0.000 0.278 122 R C -2.274 173.984 176.300 -0.071 0.000 0.931 122 R CA 0.058 56.121 56.100 -0.061 0.000 0.810 122 R CB 0.201 30.470 30.300 -0.053 0.000 1.402 122 R HN 0.383 nan 8.270 nan 0.000 0.524 123 N N 1.032 119.701 118.700 -0.051 0.000 2.577 123 N HA 0.281 5.021 4.740 0.000 0.000 0.275 123 N C -0.575 174.916 175.510 -0.031 0.000 1.091 123 N CA -0.296 52.725 53.050 -0.049 0.000 0.843 123 N CB 1.543 40.006 38.487 -0.040 0.000 1.295 123 N HN 0.512 nan 8.380 nan 0.000 0.530 124 V N 2.490 122.382 119.914 -0.037 0.000 3.178 124 V HA 0.369 4.489 4.120 0.000 0.000 0.306 124 V C 0.515 176.601 176.094 -0.015 0.000 1.107 124 V CA 0.973 63.259 62.300 -0.024 0.000 1.195 124 V CB -0.303 31.504 31.823 -0.027 0.000 0.993 124 V HN 1.311 nan 8.190 nan 0.000 0.493 125 T N 1.200 115.750 114.554 -0.006 0.000 0.709 125 T HA -0.207 4.144 4.350 0.000 0.000 0.756 125 T C -0.465 174.243 174.700 0.014 0.000 0.989 125 T CA 0.515 62.614 62.100 -0.002 0.000 3.990 125 T CB -2.138 66.713 68.868 -0.028 0.000 2.255 125 T HN 1.793 nan 8.240 nan 0.000 0.391 126 N N 2.567 121.286 118.700 0.032 0.000 2.448 126 N HA 0.535 5.275 4.740 0.000 0.000 0.250 126 N C 1.633 177.186 175.510 0.071 0.000 1.136 126 N CA 0.354 53.431 53.050 0.046 0.000 0.953 126 N CB 0.695 39.211 38.487 0.048 0.000 1.251 126 N HN 0.953 nan 8.380 nan 0.000 0.502 127 A N 3.886 126.743 122.820 0.063 0.000 1.985 127 A HA -0.257 4.063 4.320 0.000 0.000 0.223 127 A C 1.806 179.500 177.584 0.183 0.000 1.189 127 A CA 1.835 53.920 52.037 0.081 0.000 0.658 127 A CB -0.271 18.771 19.000 0.069 0.000 0.820 127 A HN 0.809 nan 8.150 nan 0.000 0.464 128 E N -1.426 118.867 120.200 0.156 0.000 2.021 128 E HA -0.073 4.277 4.350 0.000 0.000 0.189 128 E C 1.741 178.445 176.600 0.172 0.000 0.980 128 E CA 1.333 57.834 56.400 0.170 0.000 0.803 128 E CB -0.436 29.319 29.700 0.092 0.000 0.766 128 E HN 0.521 nan 8.360 nan 0.000 0.449 129 T N 1.540 116.169 114.554 0.124 0.000 3.163 129 T HA 0.113 4.463 4.350 0.000 0.000 0.260 129 T C 0.617 175.409 174.700 0.154 0.000 1.156 129 T CA 0.332 62.496 62.100 0.107 0.000 1.072 129 T CB -0.244 68.667 68.868 0.072 0.000 0.937 129 T HN 0.195 nan 8.240 nan 0.000 0.528 130 A N 2.844 125.804 122.820 0.234 0.000 2.561 130 A HA 0.316 4.637 4.320 0.000 0.000 0.234 130 A C -1.997 175.807 177.584 0.366 0.000 1.055 130 A CA -1.073 51.137 52.037 0.287 0.000 0.756 130 A CB -0.183 18.988 19.000 0.285 0.000 0.986 130 A HN 0.150 nan 8.150 nan 0.000 0.505 131 P HA 0.328 nan 4.420 nan 0.000 0.267 131 P C 0.788 178.315 177.300 0.379 0.000 1.195 131 P CA 1.839 65.104 63.100 0.276 0.000 0.773 131 P CB 0.276 32.124 31.700 0.246 0.000 0.837 132 G N 0.568 109.479 108.800 0.185 0.000 2.728 132 G HA2 0.143 4.103 3.960 0.000 0.000 0.294 132 G HA3 0.143 4.103 3.960 0.000 0.000 0.294 132 G C 0.249 175.113 174.900 -0.060 0.000 1.342 132 G CA -0.610 44.569 45.100 0.132 0.000 0.866 132 G HN 0.744 nan 8.290 nan 0.000 0.534 133 G N -0.103 108.545 108.800 -0.253 0.000 2.525 133 G HA2 0.624 4.584 3.960 0.000 0.000 0.276 133 G HA3 0.624 4.584 3.960 0.000 0.000 0.276 133 G C -2.240 172.341 174.900 -0.532 0.000 1.388 133 G CA -0.143 44.774 45.100 -0.304 0.000 1.050 133 G HN 0.710 nan 8.290 nan 0.000 0.520 134 P HA 0.212 nan 4.420 nan 0.000 0.268 134 P C -1.207 175.850 177.300 -0.405 0.000 1.204 134 P CA 0.298 63.237 63.100 -0.268 0.000 0.768 134 P CB 0.305 31.933 31.700 -0.120 0.000 0.842 135 Y N 1.674 122.000 120.300 0.042 0.000 2.446 135 Y HA 0.454 5.004 4.550 0.000 0.000 0.338 135 Y C 1.000 176.898 175.900 -0.002 0.000 1.055 135 Y CA -1.331 56.790 58.100 0.035 0.000 1.101 135 Y CB 1.144 39.648 38.460 0.074 0.000 1.221 135 Y HN 0.280 nan 8.280 nan 0.000 0.460 136 I N 0.747 121.386 120.570 0.114 0.000 2.395 136 I HA 0.382 4.552 4.170 0.000 0.000 0.289 136 I C -0.683 175.444 176.117 0.018 0.000 1.023 136 I CA -0.711 60.599 61.300 0.017 0.000 1.350 136 I CB 0.970 38.928 38.000 -0.070 0.000 1.409 136 I HN 0.331 nan 8.210 nan 0.000 0.507 137 V N 7.757 127.684 119.914 0.022 0.000 2.356 137 V HA 0.088 4.208 4.120 0.000 0.000 0.244 137 V C 1.494 177.552 176.094 -0.060 0.000 1.120 137 V CA 0.227 62.541 62.300 0.023 0.000 1.181 137 V CB -0.991 30.861 31.823 0.048 0.000 1.244 137 V HN 0.943 nan 8.190 nan 0.000 0.487 138 G N 4.634 113.325 108.800 -0.181 0.000 2.224 138 G HA2 0.274 4.234 3.960 0.000 0.000 0.239 138 G HA3 0.274 4.234 3.960 0.000 0.000 0.239 138 G C 0.454 175.212 174.900 -0.236 0.000 1.240 138 G CA 0.561 45.367 45.100 -0.491 0.000 0.896 138 G HN 0.800 nan 8.290 nan 0.000 0.496 139 T N -1.418 113.019 114.554 -0.195 0.000 2.910 139 T HA 0.772 5.122 4.350 0.000 0.000 0.287 139 T C -0.243 174.480 174.700 0.038 0.000 1.050 139 T CA -0.584 61.517 62.100 0.001 0.000 1.011 139 T CB 2.298 71.169 68.868 0.006 0.000 1.195 139 T HN 1.071 nan 8.240 nan 0.000 0.540 140 S N -0.525 115.265 115.700 0.150 0.000 2.592 140 S HA 0.613 5.083 4.470 0.000 0.000 0.275 140 S C 0.313 174.981 174.600 0.115 0.000 1.169 140 S CA -0.282 58.020 58.200 0.171 0.000 0.958 140 S CB 0.714 64.145 63.200 0.385 0.000 1.095 140 S HN 1.342 nan 8.310 nan 0.000 0.471 141 G N 1.892 110.722 108.800 0.051 0.000 2.750 141 G HA2 0.400 4.360 3.960 0.000 0.000 0.250 141 G HA3 0.400 4.360 3.960 0.000 0.000 0.250 141 G C 0.762 175.668 174.900 0.009 0.000 1.230 141 G CA 0.724 45.835 45.100 0.017 0.000 0.883 141 G HN 2.082 nan 8.290 nan 0.000 0.573 142 S N -3.021 112.664 115.700 -0.025 0.000 2.765 142 S HA -0.249 4.221 4.470 0.000 0.000 0.266 142 S C 0.274 174.853 174.600 -0.035 0.000 1.302 142 S CA 1.067 59.233 58.200 -0.055 0.000 1.274 142 S CB -1.717 61.397 63.200 -0.145 0.000 1.559 142 S HN 1.440 nan 8.310 nan 0.000 0.658 143 c N 2.860 121.449 118.600 -0.018 0.000 3.362 143 c HA 0.491 5.061 4.570 0.000 0.000 0.276 143 c C -1.943 172.125 174.090 -0.037 0.000 1.102 143 c CA -1.206 55.085 56.329 -0.063 0.000 1.361 143 c CB 0.566 42.999 42.510 -0.128 0.000 1.822 143 c HN 0.443 nan 8.230 nan 0.000 0.538 144 P HA -0.025 nan 4.420 nan 0.000 0.275 144 P C -0.044 177.244 177.300 -0.020 0.000 1.271 144 P CA 0.620 63.708 63.100 -0.020 0.000 0.861 144 P CB 0.646 32.334 31.700 -0.019 0.000 1.071 145 N N -1.899 116.793 118.700 -0.013 0.000 3.102 145 N HA 0.139 4.879 4.740 0.000 0.000 0.299 145 N C 0.816 176.321 175.510 -0.008 0.000 1.482 145 N CA -0.585 52.459 53.050 -0.010 0.000 0.785 145 N CB 0.642 39.127 38.487 -0.003 0.000 1.680 145 N HN -0.114 nan 8.380 nan 0.000 0.594 146 V N 0.183 120.093 119.914 -0.006 0.000 2.867 146 V HA -0.074 4.046 4.120 0.000 0.000 0.260 146 V C 1.178 177.270 176.094 -0.004 0.000 1.099 146 V CA 1.927 64.225 62.300 -0.005 0.000 1.122 146 V CB -0.637 31.184 31.823 -0.004 0.000 0.708 146 V HN 0.719 nan 8.190 nan 0.000 0.490 147 T N -1.458 113.093 114.554 -0.004 0.000 3.043 147 T HA 0.196 4.546 4.350 0.000 0.000 0.272 147 T C -0.003 174.694 174.700 -0.005 0.000 0.990 147 T CA -0.081 62.017 62.100 -0.004 0.000 0.897 147 T CB 0.077 68.943 68.868 -0.004 0.000 1.111 147 T HN 0.451 nan 8.240 nan 0.000 0.529 148 N N 1.415 120.111 118.700 -0.005 0.000 2.792 148 N HA -0.090 4.650 4.740 0.000 0.000 0.258 148 N C 0.276 175.783 175.510 -0.005 0.000 1.118 148 N CA 0.720 53.766 53.050 -0.006 0.000 0.672 148 N CB -1.243 37.239 38.487 -0.007 0.000 0.913 148 N HN 0.567 nan 8.380 nan 0.000 0.562 149 G N 0.096 108.895 108.800 -0.002 0.000 3.157 149 G HA2 0.363 4.323 3.960 0.000 0.000 0.206 149 G HA3 0.363 4.323 3.960 0.000 0.000 0.206 149 G C -0.240 174.664 174.900 0.007 0.000 1.903 149 G CA -0.164 44.937 45.100 0.001 0.000 0.771 149 G HN 0.278 nan 8.290 nan 0.000 0.750 150 N N 0.809 119.520 118.700 0.018 0.000 2.504 150 N HA 0.411 5.151 4.740 0.000 0.000 0.280 150 N C -0.621 174.929 175.510 0.067 0.000 1.052 150 N CA -0.296 52.778 53.050 0.039 0.000 0.887 150 N CB 1.947 40.451 38.487 0.030 0.000 1.323 150 N HN 0.507 nan 8.380 nan 0.000 0.509 151 G N 0.751 109.592 108.800 0.069 0.000 2.338 151 G HA2 0.599 4.559 3.960 0.000 0.000 0.298 151 G HA3 0.599 4.559 3.960 0.000 0.000 0.298 151 G C -1.204 173.788 174.900 0.153 0.000 1.140 151 G CA -0.166 44.960 45.100 0.043 0.000 0.860 151 G HN 0.387 nan 8.290 nan 0.000 0.470 152 F N 2.612 122.505 119.950 -0.096 0.000 3.051 152 F HA 0.381 4.908 4.527 0.000 0.000 0.363 152 F C -0.084 175.679 175.800 -0.061 0.000 1.257 152 F CA -1.643 56.285 58.000 -0.120 0.000 1.126 152 F CB 0.677 39.731 39.000 0.089 0.000 1.476 152 F HN 0.567 nan 8.300 nan 0.000 0.576 153 F N 4.126 123.884 119.950 -0.321 0.000 1.893 153 F HA -0.274 4.253 4.527 0.000 0.000 0.249 153 F C 1.632 177.348 175.800 -0.139 0.000 0.955 153 F CA 0.571 58.398 58.000 -0.288 0.000 0.668 153 F CB -0.390 38.313 39.000 -0.495 0.000 0.608 153 F HN 0.661 nan 8.300 nan 0.000 0.684 154 A N 2.768 125.620 122.820 0.053 0.000 2.009 154 A HA -0.296 4.024 4.320 0.000 0.000 0.222 154 A C 2.202 179.771 177.584 -0.026 0.000 1.175 154 A CA 2.431 54.469 52.037 0.002 0.000 0.651 154 A CB -0.860 18.107 19.000 -0.054 0.000 0.815 154 A HN 0.801 nan 8.150 nan 0.000 0.459 155 T N 0.025 114.557 114.554 -0.035 0.000 2.620 155 T HA -0.160 4.190 4.350 0.000 0.000 0.267 155 T C 0.911 175.606 174.700 -0.008 0.000 1.044 155 T CA 1.949 64.007 62.100 -0.070 0.000 1.161 155 T CB -0.442 68.379 68.868 -0.078 0.000 0.862 155 T HN 0.791 nan 8.240 nan 0.000 0.438 156 M N -1.301 118.336 119.600 0.061 0.000 2.575 156 M HA 0.776 5.256 4.480 0.000 0.000 0.284 156 M C -1.604 174.864 176.300 0.279 0.000 1.253 156 M CA -1.383 53.991 55.300 0.123 0.000 0.861 156 M CB 2.416 35.068 32.600 0.086 0.000 1.733 156 M HN -0.066 nan 8.290 nan 0.000 0.462 157 A N 0.999 123.965 122.820 0.244 0.000 2.305 157 A HA 0.514 4.834 4.320 0.000 0.000 0.322 157 A C -1.700 176.056 177.584 0.287 0.000 1.187 157 A CA -0.512 51.683 52.037 0.264 0.000 0.825 157 A CB 0.679 19.755 19.000 0.126 0.000 1.164 157 A HN 1.033 nan 8.150 nan 0.000 0.498 158 W N 3.620 124.874 121.300 -0.076 0.000 2.072 158 W HA 0.453 5.113 4.660 0.000 0.000 0.413 158 W C 0.371 176.793 176.519 -0.163 0.000 0.865 158 W CA -0.797 56.345 57.345 -0.340 0.000 1.579 158 W CB 0.307 29.234 29.460 -0.888 0.000 1.720 158 W HN 0.831 nan 8.180 nan 0.000 0.301 159 A N 5.077 128.099 122.820 0.338 0.000 2.785 159 A HA 0.299 4.619 4.320 0.000 0.000 0.294 159 A C -0.352 177.383 177.584 0.252 0.000 1.597 159 A CA -0.093 51.976 52.037 0.053 0.000 1.283 159 A CB -0.418 18.316 19.000 -0.443 0.000 1.088 159 A HN 0.327 nan 8.150 nan 0.000 0.568 160 V N 5.392 125.363 119.914 0.094 0.000 2.364 160 V HA 0.317 4.437 4.120 0.000 0.000 0.272 160 V C -2.147 174.055 176.094 0.180 0.000 1.036 160 V CA -1.585 60.703 62.300 -0.020 0.000 0.880 160 V CB 1.209 32.716 31.823 -0.527 0.000 0.991 160 V HN 0.722 nan 8.190 nan 0.000 0.460 161 P HA 0.308 nan 4.420 nan 0.000 0.293 161 P C -0.638 176.671 177.300 0.014 0.000 1.313 161 P CA -0.760 62.440 63.100 0.167 0.000 0.787 161 P CB 0.708 32.538 31.700 0.218 0.000 0.910 162 K N 2.645 123.017 120.400 -0.046 0.000 2.382 162 K HA 0.113 4.433 4.320 0.000 0.000 0.275 162 K C 0.091 176.655 176.600 -0.060 0.000 1.009 162 K CA -0.438 55.815 56.287 -0.056 0.000 0.970 162 K CB -0.212 32.252 32.500 -0.060 0.000 0.934 162 K HN 0.425 nan 8.250 nan 0.000 0.479 163 N N 1.725 120.402 118.700 -0.038 0.000 2.623 163 N HA -0.168 4.572 4.740 0.000 0.000 0.271 163 N C -1.278 174.232 175.510 0.001 0.000 1.206 163 N CA 0.458 53.493 53.050 -0.026 0.000 0.666 163 N CB -0.498 37.964 38.487 -0.041 0.000 0.887 163 N HN 0.766 nan 8.380 nan 0.000 0.554 164 K N 1.092 121.502 120.400 0.016 0.000 2.167 164 K HA 0.322 4.642 4.320 0.000 0.000 0.275 164 K C -0.742 175.895 176.600 0.063 0.000 1.103 164 K CA -0.085 56.237 56.287 0.057 0.000 0.963 164 K CB 0.657 33.183 32.500 0.043 0.000 1.243 164 K HN 0.251 nan 8.250 nan 0.000 0.407 165 T N 1.624 116.221 114.554 0.072 0.000 2.900 165 T HA 0.491 4.841 4.350 0.000 0.000 0.295 165 T C -0.628 174.113 174.700 0.068 0.000 1.044 165 T CA -0.714 61.420 62.100 0.056 0.000 0.995 165 T CB 1.719 70.602 68.868 0.026 0.000 1.072 165 T HN 0.678 nan 8.240 nan 0.000 0.473 166 A N 2.021 124.871 122.820 0.051 0.000 2.445 166 A HA 0.584 4.904 4.320 0.000 0.000 0.242 166 A C 0.216 177.807 177.584 0.011 0.000 1.075 166 A CA -0.024 52.035 52.037 0.036 0.000 0.777 166 A CB -0.055 18.959 19.000 0.024 0.000 1.013 166 A HN 0.742 nan 8.150 nan 0.000 0.493 167 T N 2.632 117.179 114.554 -0.012 0.000 2.881 167 T HA 0.341 4.691 4.350 0.000 0.000 0.290 167 T C -0.444 174.209 174.700 -0.079 0.000 1.000 167 T CA -0.772 61.303 62.100 -0.042 0.000 0.978 167 T CB 1.018 69.859 68.868 -0.045 0.000 0.997 167 T HN 0.627 nan 8.240 nan 0.000 0.443 168 N N 3.352 122.005 118.700 -0.078 0.000 2.520 168 N HA 0.266 5.006 4.740 0.000 0.000 0.273 168 N C -2.516 172.910 175.510 -0.140 0.000 1.155 168 N CA -1.635 51.359 53.050 -0.094 0.000 0.967 168 N CB 0.370 38.816 38.487 -0.069 0.000 1.092 168 N HN 0.307 nan 8.380 nan 0.000 0.457 169 P HA -0.085 nan 4.420 nan 0.000 0.259 169 P C -0.496 176.663 177.300 -0.235 0.000 1.155 169 P CA 0.743 63.717 63.100 -0.210 0.000 0.759 169 P CB 0.362 31.979 31.700 -0.139 0.000 0.753 170 L N 2.883 123.851 121.223 -0.425 0.000 2.330 170 L HA 0.548 4.888 4.340 0.000 0.000 0.271 170 L C 0.392 177.073 176.870 -0.315 0.000 1.013 170 L CA -0.515 54.063 54.840 -0.438 0.000 0.816 170 L CB 1.766 43.427 42.059 -0.664 0.000 1.287 170 L HN 0.174 nan 8.230 nan 0.000 0.435 171 T N 1.019 115.559 114.554 -0.024 0.000 2.842 171 T HA 0.440 4.791 4.350 0.000 0.000 0.308 171 T C -0.055 174.783 174.700 0.231 0.000 1.041 171 T CA -0.492 61.690 62.100 0.136 0.000 0.964 171 T CB 1.286 70.187 68.868 0.054 0.000 0.972 171 T HN 0.167 nan 8.240 nan 0.000 0.460 172 V N 2.636 122.749 119.914 0.331 0.000 2.881 172 V HA 0.327 4.448 4.120 0.000 0.000 0.303 172 V C 0.684 176.804 176.094 0.043 0.000 1.070 172 V CA -0.613 61.767 62.300 0.134 0.000 1.074 172 V CB 1.336 33.129 31.823 -0.050 0.000 1.012 172 V HN 0.899 nan 8.190 nan 0.000 0.482 173 E N 2.099 122.314 120.200 0.024 0.000 2.489 173 E HA 0.335 4.685 4.350 0.000 0.000 0.232 173 E C -1.321 175.280 176.600 0.002 0.000 0.990 173 E CA -0.485 55.922 56.400 0.012 0.000 0.768 173 E CB 1.426 31.141 29.700 0.026 0.000 1.270 173 E HN 0.535 nan 8.360 nan 0.000 0.423 174 V N 6.207 126.109 119.914 -0.020 0.000 2.425 174 V HA 0.106 4.226 4.120 0.000 0.000 0.276 174 V C -1.963 174.148 176.094 0.028 0.000 1.017 174 V CA -0.881 61.411 62.300 -0.014 0.000 1.062 174 V CB -0.049 31.751 31.823 -0.039 0.000 0.997 174 V HN 0.619 nan 8.190 nan 0.000 0.476 175 P HA 0.154 nan 4.420 nan 0.000 0.289 175 P C 0.348 177.716 177.300 0.112 0.000 1.299 175 P CA -0.357 62.788 63.100 0.074 0.000 0.766 175 P CB 0.737 32.471 31.700 0.057 0.000 1.226 176 Y N 0.494 120.801 120.300 0.012 0.000 2.130 176 Y HA -0.081 4.470 4.550 0.001 0.000 0.287 176 Y C 1.804 177.710 175.900 0.012 0.000 1.124 176 Y CA 1.523 59.633 58.100 0.015 0.000 1.118 176 Y CB -0.440 38.029 38.460 0.015 0.000 0.994 176 Y HN 0.122 nan 8.280 nan 0.000 0.497 177 I N -2.427 118.032 120.570 -0.185 0.000 4.068 177 I HA -0.371 3.800 4.170 0.000 0.000 0.123 177 I C 0.351 176.268 176.117 -0.333 0.000 0.404 177 I CA 0.676 61.842 61.300 -0.224 0.000 1.250 177 I CB -2.123 35.773 38.000 -0.173 0.000 1.109 177 I HN 0.254 nan 8.210 nan 0.000 0.187 178 c N 2.381 120.547 118.600 -0.724 0.000 2.398 178 c HA 0.432 5.002 4.570 0.000 0.000 0.364 178 c C 1.297 175.272 174.090 -0.193 0.000 1.219 178 c CA -0.066 55.975 56.329 -0.480 0.000 2.312 178 c CB 1.177 43.334 42.510 -0.589 0.000 2.428 178 c HN 0.381 nan 8.230 nan 0.000 0.564 179 T N 4.880 119.381 114.554 -0.089 0.000 2.817 179 T HA 0.223 4.573 4.350 0.000 0.000 0.295 179 T C 0.352 175.079 174.700 0.044 0.000 0.958 179 T CA 0.449 62.544 62.100 -0.008 0.000 1.157 179 T CB -0.100 68.761 68.868 -0.011 0.000 0.898 179 T HN 0.841 nan 8.240 nan 0.000 0.536 180 K N 1.729 122.181 120.400 0.086 0.000 1.667 180 K HA -0.155 4.165 4.320 0.000 0.000 0.669 180 K C 0.869 177.568 176.600 0.166 0.000 1.959 180 K CA 0.571 56.918 56.287 0.100 0.000 0.980 180 K CB -1.543 30.996 32.500 0.065 0.000 1.773 180 K HN 0.702 nan 8.250 nan 0.000 0.520 181 G N 1.828 110.703 108.800 0.125 0.000 3.709 181 G HA2 0.247 4.207 3.960 0.000 0.000 0.272 181 G HA3 0.247 4.207 3.960 0.000 0.000 0.272 181 G C -0.079 174.909 174.900 0.146 0.000 1.259 181 G CA -0.125 45.058 45.100 0.139 0.000 1.512 181 G HN 0.300 nan 8.290 nan 0.000 0.625 182 E N 0.361 120.652 120.200 0.152 0.000 2.409 182 E HA 0.138 4.488 4.350 0.000 0.000 0.257 182 E C -0.494 176.189 176.600 0.137 0.000 1.150 182 E CA -0.273 56.175 56.400 0.080 0.000 0.942 182 E CB 0.769 30.465 29.700 -0.008 0.000 0.979 182 E HN 0.116 nan 8.360 nan 0.000 0.447 183 D N 1.061 121.477 120.400 0.027 0.000 2.283 183 D HA 0.089 4.729 4.640 0.000 0.000 0.248 183 D C -0.606 175.688 176.300 -0.010 0.000 1.072 183 D CA -0.051 53.987 54.000 0.063 0.000 0.929 183 D CB 0.987 41.820 40.800 0.054 0.000 1.182 183 D HN 0.180 nan 8.370 nan 0.000 0.433 184 Q N 1.416 121.261 119.800 0.075 0.000 2.316 184 Q HA 0.465 4.805 4.340 0.000 0.000 0.264 184 Q C -0.988 175.063 176.000 0.085 0.000 0.987 184 Q CA -0.625 55.194 55.803 0.026 0.000 0.852 184 Q CB 1.294 30.029 28.738 -0.005 0.000 1.287 184 Q HN 0.447 nan 8.270 nan 0.000 0.448 185 I N 3.735 124.368 120.570 0.105 0.000 2.388 185 I HA 0.186 4.356 4.170 0.000 0.000 0.281 185 I C -0.111 176.137 176.117 0.218 0.000 1.046 185 I CA -0.404 60.987 61.300 0.153 0.000 1.187 185 I CB 1.569 39.603 38.000 0.057 0.000 1.351 185 I HN 0.507 nan 8.210 nan 0.000 0.472 186 T N 5.123 119.805 114.554 0.213 0.000 2.926 186 T HA 0.352 4.702 4.350 0.000 0.000 0.307 186 T C 0.183 175.077 174.700 0.323 0.000 1.059 186 T CA -0.199 62.035 62.100 0.224 0.000 1.122 186 T CB 1.453 70.447 68.868 0.210 0.000 0.972 186 T HN 0.221 nan 8.240 nan 0.000 0.545 187 V N 3.491 123.576 119.914 0.285 0.000 2.962 187 V HA 0.830 4.950 4.120 0.000 0.000 0.313 187 V C -0.750 175.530 176.094 0.309 0.000 1.099 187 V CA -0.905 61.540 62.300 0.242 0.000 0.971 187 V CB 2.049 33.932 31.823 0.100 0.000 1.028 187 V HN 1.084 nan 8.190 nan 0.000 0.430 188 W N 1.310 122.562 121.300 -0.080 0.000 2.900 188 W HA 0.776 5.436 4.660 0.000 0.000 0.382 188 W C -0.425 175.966 176.519 -0.212 0.000 1.108 188 W CA -0.225 57.045 57.345 -0.124 0.000 1.132 188 W CB 0.724 30.135 29.460 -0.080 0.000 1.474 188 W HN 1.158 nan 8.180 nan 0.000 0.566 189 G N 0.220 108.983 108.800 -0.062 0.000 2.348 189 G HA2 0.664 4.625 3.960 0.000 0.000 0.296 189 G HA3 0.664 4.625 3.960 0.000 0.000 0.296 189 G C -2.330 172.419 174.900 -0.251 0.000 1.258 189 G CA -0.349 44.472 45.100 -0.465 0.000 0.868 189 G HN 1.240 nan 8.290 nan 0.000 0.488 190 F N -0.864 118.726 119.950 -0.599 0.000 2.588 190 F HA 0.709 5.237 4.527 0.000 0.000 0.314 190 F C -0.667 174.852 175.800 -0.470 0.000 1.134 190 F CA -1.293 56.346 58.000 -0.603 0.000 0.961 190 F CB 1.503 39.797 39.000 -1.178 0.000 1.239 190 F HN 0.713 nan 8.300 nan 0.000 0.448 191 H N 2.011 120.837 119.070 -0.407 0.000 2.582 191 H HA 0.598 5.154 4.556 0.000 0.000 0.345 191 H C -1.217 174.105 175.328 -0.010 0.000 1.104 191 H CA 0.360 56.141 56.048 -0.446 0.000 1.390 191 H CB 1.817 31.059 29.762 -0.866 0.000 1.461 191 H HN 0.815 nan 8.280 nan 0.000 0.551 192 S N 3.229 118.633 115.700 -0.492 0.000 2.569 192 S HA 0.333 4.803 4.470 0.000 0.000 0.280 192 S C -1.147 173.307 174.600 -0.243 0.000 1.111 192 S CA -0.761 57.404 58.200 -0.059 0.000 0.887 192 S CB 1.940 65.247 63.200 0.178 0.000 1.095 192 S HN 0.861 nan 8.310 nan 0.000 0.476 193 D N 0.399 120.970 120.400 0.286 0.000 2.837 193 D HA 0.363 5.003 4.640 0.000 0.000 0.294 193 D C -1.288 175.321 176.300 0.516 0.000 1.158 193 D CA -0.299 53.938 54.000 0.394 0.000 1.073 193 D CB 1.859 42.958 40.800 0.499 0.000 1.419 193 D HN 0.527 nan 8.370 nan 0.000 0.584 194 D N 0.086 120.729 120.400 0.406 0.000 2.411 194 D HA 0.044 4.685 4.640 0.000 0.000 0.251 194 D C 0.892 177.313 176.300 0.203 0.000 1.201 194 D CA 0.008 54.166 54.000 0.263 0.000 0.996 194 D CB 1.347 42.268 40.800 0.201 0.000 1.101 194 D HN 0.351 nan 8.370 nan 0.000 0.504 195 E N -0.141 120.138 120.200 0.132 0.000 2.082 195 E HA -0.245 4.105 4.350 0.000 0.000 0.215 195 E C 1.602 178.275 176.600 0.122 0.000 1.048 195 E CA 2.862 59.328 56.400 0.111 0.000 0.869 195 E CB -0.377 29.366 29.700 0.071 0.000 0.773 195 E HN 0.541 nan 8.360 nan 0.000 0.466 196 T N -0.376 114.242 114.554 0.107 0.000 2.701 196 T HA -0.158 4.192 4.350 0.000 0.000 0.263 196 T C 1.911 176.673 174.700 0.104 0.000 1.040 196 T CA 1.423 63.577 62.100 0.091 0.000 1.147 196 T CB -0.432 68.479 68.868 0.072 0.000 0.865 196 T HN 0.114 nan 8.240 nan 0.000 0.426 197 Q N 0.080 119.960 119.800 0.132 0.000 2.224 197 Q HA 0.097 4.437 4.340 0.000 0.000 0.203 197 Q C 2.110 178.206 176.000 0.160 0.000 0.970 197 Q CA 0.906 56.789 55.803 0.133 0.000 0.865 197 Q CB -0.367 28.479 28.738 0.180 0.000 0.922 197 Q HN 0.388 nan 8.270 nan 0.000 0.445 198 M N -1.342 118.405 119.600 0.244 0.000 2.067 198 M HA -0.140 4.341 4.480 0.000 0.000 0.260 198 M C 1.687 178.154 176.300 0.279 0.000 1.069 198 M CA 1.395 56.913 55.300 0.363 0.000 1.117 198 M CB -0.269 32.542 32.600 0.352 0.000 1.334 198 M HN 0.091 nan 8.290 nan 0.000 0.407 199 V N -0.030 119.992 119.914 0.180 0.000 2.407 199 V HA -0.288 3.833 4.120 0.000 0.000 0.248 199 V C 2.348 178.483 176.094 0.068 0.000 1.055 199 V CA 2.044 64.421 62.300 0.127 0.000 1.049 199 V CB -1.023 30.855 31.823 0.091 0.000 0.662 199 V HN 0.514 nan 8.190 nan 0.000 0.455 200 K N -0.127 120.293 120.400 0.034 0.000 2.025 200 K HA -0.114 4.206 4.320 0.000 0.000 0.207 200 K C 2.098 178.636 176.600 -0.103 0.000 1.049 200 K CA 1.476 57.749 56.287 -0.022 0.000 0.933 200 K CB -0.119 32.370 32.500 -0.019 0.000 0.714 200 K HN 0.395 nan 8.250 nan 0.000 0.438 201 L N -0.440 120.657 121.223 -0.211 0.000 2.102 201 L HA -0.017 4.323 4.340 0.000 0.000 0.202 201 L C 0.342 176.901 176.870 -0.519 0.000 1.076 201 L CA 0.504 55.034 54.840 -0.515 0.000 0.761 201 L CB -0.087 41.445 42.059 -0.878 0.000 0.921 201 L HN 0.099 nan 8.230 nan 0.000 0.444 202 Y N -1.883 118.471 120.300 0.090 0.000 2.570 202 Y HA 0.599 5.149 4.550 0.000 0.000 0.345 202 Y C 0.625 176.578 175.900 0.088 0.000 1.014 202 Y CA -1.788 56.375 58.100 0.104 0.000 1.063 202 Y CB 0.627 39.189 38.460 0.170 0.000 1.272 202 Y HN -0.198 nan 8.280 nan 0.000 0.477 203 G N 1.393 110.336 108.800 0.239 0.000 3.213 203 G HA2 0.403 4.363 3.960 0.000 0.000 0.263 203 G HA3 0.403 4.363 3.960 0.000 0.000 0.263 203 G C -0.941 174.043 174.900 0.140 0.000 0.829 203 G CA 0.253 45.440 45.100 0.145 0.000 1.983 203 G HN 0.542 nan 8.290 nan 0.000 0.616 204 D N -0.427 120.077 120.400 0.173 0.000 2.706 204 D HA 0.064 4.704 4.640 0.000 0.000 0.229 204 D C -0.517 175.884 176.300 0.169 0.000 1.145 204 D CA -0.519 53.563 54.000 0.136 0.000 0.746 204 D CB 1.041 41.903 40.800 0.102 0.000 2.093 204 D HN -0.051 nan 8.370 nan 0.000 0.473 205 S N 2.505 118.281 115.700 0.126 0.000 2.711 205 S HA 0.228 4.698 4.470 0.000 0.000 0.247 205 S C -0.119 174.544 174.600 0.106 0.000 1.079 205 S CA -0.455 57.827 58.200 0.135 0.000 1.050 205 S CB -0.140 63.127 63.200 0.112 0.000 0.885 205 S HN 0.424 nan 8.310 nan 0.000 0.498 206 K N 0.580 121.033 120.400 0.089 0.000 2.281 206 K HA 0.675 4.995 4.320 0.000 0.000 0.242 206 K C -3.223 173.413 176.600 0.060 0.000 0.971 206 K CA -2.305 54.018 56.287 0.060 0.000 0.834 206 K CB 0.803 33.324 32.500 0.035 0.000 1.181 206 K HN -0.109 nan 8.250 nan 0.000 0.435 207 P HA -0.046 nan 4.420 nan 0.000 0.262 207 P C -1.149 176.144 177.300 -0.012 0.000 1.182 207 P CA 0.208 63.336 63.100 0.046 0.000 0.761 207 P CB 0.440 32.162 31.700 0.036 0.000 0.795 208 Q N 2.839 122.621 119.800 -0.030 0.000 2.322 208 Q HA 0.306 4.646 4.340 0.000 0.000 0.265 208 Q C -0.148 175.603 176.000 -0.415 0.000 0.985 208 Q CA -0.539 55.140 55.803 -0.207 0.000 0.849 208 Q CB 2.164 30.823 28.738 -0.132 0.000 1.274 208 Q HN 0.394 nan 8.270 nan 0.000 0.449 209 K N 2.259 122.331 120.400 -0.548 0.000 2.143 209 K HA 0.611 4.931 4.320 0.000 0.000 0.272 209 K C -0.646 175.464 176.600 -0.816 0.000 1.001 209 K CA -0.193 55.810 56.287 -0.473 0.000 0.915 209 K CB 0.907 33.312 32.500 -0.159 0.000 1.047 209 K HN 0.330 nan 8.250 nan 0.000 0.458 210 F N -0.123 119.726 119.950 -0.169 0.000 2.591 210 F HA 0.337 4.864 4.527 0.000 0.000 0.309 210 F C -0.262 175.663 175.800 0.208 0.000 1.098 210 F CA -0.746 57.280 58.000 0.043 0.000 0.937 210 F CB 2.736 41.753 39.000 0.028 0.000 1.250 210 F HN 0.285 nan 8.300 nan 0.000 0.447 211 T N 1.220 116.040 114.554 0.444 0.000 3.293 211 T HA 0.436 4.786 4.350 0.000 0.000 0.320 211 T C -1.011 173.824 174.700 0.226 0.000 0.995 211 T CA -0.948 61.367 62.100 0.358 0.000 1.041 211 T CB 1.396 70.439 68.868 0.293 0.000 1.058 211 T HN 0.650 nan 8.240 nan 0.000 0.453 212 S N 1.871 117.722 115.700 0.251 0.000 2.537 212 S HA 0.860 5.330 4.470 0.000 0.000 0.301 212 S C -0.308 174.357 174.600 0.108 0.000 1.092 212 S CA -0.775 57.489 58.200 0.107 0.000 1.048 212 S CB 1.982 65.288 63.200 0.176 0.000 1.053 212 S HN 0.582 nan 8.310 nan 0.000 0.501 213 S N 1.155 116.887 115.700 0.052 0.000 2.532 213 S HA 0.791 5.261 4.470 0.000 0.000 0.299 213 S C -0.914 173.720 174.600 0.056 0.000 1.105 213 S CA -0.336 57.897 58.200 0.054 0.000 1.018 213 S CB 0.939 64.159 63.200 0.034 0.000 1.021 213 S HN 1.816 nan 8.310 nan 0.000 0.483 214 A N 4.108 126.972 122.820 0.073 0.000 2.485 214 A HA 0.585 4.905 4.320 0.000 0.000 0.285 214 A C -0.083 177.546 177.584 0.076 0.000 1.045 214 A CA -0.548 51.538 52.037 0.081 0.000 0.792 214 A CB -0.008 19.063 19.000 0.118 0.000 1.307 214 A HN 1.728 nan 8.150 nan 0.000 0.406 215 N N 1.371 120.108 118.700 0.062 0.000 2.705 215 N HA -0.084 4.656 4.740 0.000 0.000 0.255 215 N C 1.012 176.548 175.510 0.044 0.000 1.008 215 N CA 1.543 54.624 53.050 0.052 0.000 0.742 215 N CB -1.370 37.154 38.487 0.062 0.000 0.906 215 N HN 2.498 nan 8.380 nan 0.000 0.541 216 G N -2.535 106.287 108.800 0.037 0.000 2.166 216 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 216 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 216 G C 0.034 174.954 174.900 0.033 0.000 0.986 216 G CA 0.322 45.439 45.100 0.029 0.000 0.683 216 G HN 0.823 nan 8.290 nan 0.000 0.527 217 V N 1.568 121.510 119.914 0.047 0.000 2.277 217 V HA 0.563 4.683 4.120 0.000 0.000 0.269 217 V C 0.761 176.890 176.094 0.058 0.000 1.036 217 V CA 0.210 62.540 62.300 0.050 0.000 0.821 217 V CB 1.168 33.029 31.823 0.063 0.000 1.052 217 V HN 0.487 nan 8.190 nan 0.000 0.462 218 T N 3.701 118.280 114.554 0.041 0.000 2.856 218 T HA 0.607 4.957 4.350 0.000 0.000 0.292 218 T C 0.030 174.752 174.700 0.036 0.000 0.980 218 T CA 0.029 62.156 62.100 0.045 0.000 1.091 218 T CB 0.979 69.860 68.868 0.022 0.000 0.936 218 T HN 0.884 nan 8.240 nan 0.000 0.503 219 T N 1.968 116.557 114.554 0.059 0.000 2.933 219 T HA 0.535 4.885 4.350 0.000 0.000 0.305 219 T C -1.281 173.395 174.700 -0.040 0.000 1.092 219 T CA -0.904 61.174 62.100 -0.037 0.000 1.008 219 T CB 1.465 70.320 68.868 -0.021 0.000 1.102 219 T HN 0.840 nan 8.240 nan 0.000 0.469 220 H N 1.312 120.169 119.070 -0.355 0.000 2.759 220 H HA 0.663 5.219 4.556 0.000 0.000 0.354 220 H C -1.966 173.135 175.328 -0.380 0.000 1.074 220 H CA -0.663 55.251 56.048 -0.224 0.000 1.226 220 H CB 1.196 30.904 29.762 -0.090 0.000 1.648 220 H HN 0.732 nan 8.280 nan 0.000 0.529 221 Y N 2.413 122.493 120.300 -0.366 0.000 2.633 221 Y HA 0.639 5.189 4.550 0.000 0.000 0.339 221 Y C -0.848 174.813 175.900 -0.399 0.000 1.045 221 Y CA -1.181 56.783 58.100 -0.227 0.000 1.098 221 Y CB 2.138 40.621 38.460 0.038 0.000 1.296 221 Y HN 0.384 nan 8.280 nan 0.000 0.494 222 V N 1.395 121.316 119.914 0.012 0.000 2.567 222 V HA 0.288 4.408 4.120 0.000 0.000 0.298 222 V C -0.499 175.655 176.094 0.100 0.000 1.047 222 V CA -1.155 61.130 62.300 -0.025 0.000 0.880 222 V CB 1.543 33.362 31.823 -0.006 0.000 1.009 222 V HN 0.867 nan 8.190 nan 0.000 0.429 223 S N 3.940 119.694 115.700 0.091 0.000 2.573 223 S HA 0.353 4.823 4.470 0.000 0.000 0.277 223 S C -0.270 174.482 174.600 0.254 0.000 1.346 223 S CA -0.181 58.195 58.200 0.293 0.000 1.034 223 S CB 1.109 64.507 63.200 0.331 0.000 0.879 223 S HN 0.836 nan 8.310 nan 0.000 0.528 224 Q N 1.215 121.216 119.800 0.335 0.000 2.230 224 Q HA 0.417 4.758 4.340 0.000 0.000 0.253 224 Q C 0.158 176.341 176.000 0.304 0.000 0.919 224 Q CA -0.884 55.078 55.803 0.265 0.000 0.908 224 Q CB 0.778 29.686 28.738 0.284 0.000 1.245 224 Q HN 0.775 nan 8.270 nan 0.000 0.437 225 I N 1.633 122.237 120.570 0.057 0.000 2.900 225 I HA 0.244 4.414 4.170 0.000 0.000 0.251 225 I C 1.157 177.094 176.117 -0.300 0.000 1.102 225 I CA 0.779 62.107 61.300 0.046 0.000 1.457 225 I CB -0.889 37.142 38.000 0.052 0.000 1.285 225 I HN 0.719 nan 8.210 nan 0.000 0.459 226 G N -0.642 107.930 108.800 -0.380 0.000 2.531 226 G HA2 0.432 4.392 3.960 0.000 0.000 0.313 226 G HA3 0.432 4.392 3.960 0.000 0.000 0.313 226 G C 0.413 174.890 174.900 -0.706 0.000 1.238 226 G CA -0.009 44.824 45.100 -0.445 0.000 0.994 226 G HN 0.501 nan 8.290 nan 0.000 0.493 227 G N -0.848 107.695 108.800 -0.428 0.000 2.266 227 G HA2 -0.222 3.738 3.960 0.000 0.000 0.269 227 G HA3 -0.222 3.738 3.960 0.000 0.000 0.269 227 G C 0.073 174.816 174.900 -0.263 0.000 0.863 227 G CA 0.254 45.198 45.100 -0.260 0.000 1.268 227 G HN 0.474 nan 8.290 nan 0.000 0.426 228 F N 0.524 120.489 119.950 0.026 0.000 2.459 228 F HA 0.396 4.923 4.527 0.000 0.000 0.346 228 F C -0.774 175.036 175.800 0.017 0.000 1.128 228 F CA -1.902 56.108 58.000 0.018 0.000 1.268 228 F CB 0.387 39.396 39.000 0.016 0.000 1.161 228 F HN 0.108 nan 8.300 nan 0.000 0.583 229 P HA 0.094 nan 4.420 nan 0.000 0.274 229 P C -0.899 176.467 177.300 0.110 0.000 1.237 229 P CA -0.544 62.627 63.100 0.118 0.000 0.793 229 P CB 0.425 32.179 31.700 0.091 0.000 0.977 230 N N 1.324 120.071 118.700 0.078 0.000 2.292 230 N HA -0.070 4.670 4.740 0.000 0.000 0.242 230 N C 0.335 175.883 175.510 0.063 0.000 1.243 230 N CA 0.277 53.366 53.050 0.065 0.000 0.851 230 N CB 0.064 38.579 38.487 0.048 0.000 1.093 230 N HN 0.457 nan 8.380 nan 0.000 0.450 231 Q N 0.817 120.648 119.800 0.052 0.000 2.293 231 Q HA 0.554 4.894 4.340 0.000 0.000 0.251 231 Q C -1.302 174.729 176.000 0.052 0.000 0.930 231 Q CA -0.469 55.361 55.803 0.045 0.000 0.893 231 Q CB 0.990 29.742 28.738 0.023 0.000 1.215 231 Q HN 0.577 nan 8.270 nan 0.000 0.425 232 A N 2.757 125.623 122.820 0.076 0.000 2.605 232 A HA 0.414 4.734 4.320 0.000 0.000 0.294 232 A C -0.956 176.714 177.584 0.143 0.000 1.062 232 A CA -0.245 51.844 52.037 0.087 0.000 0.682 232 A CB 0.890 19.936 19.000 0.076 0.000 1.278 232 A HN 0.921 nan 8.150 nan 0.000 0.410 233 E N 0.354 120.611 120.200 0.095 0.000 2.271 233 E HA -0.227 4.124 4.350 0.000 0.000 0.223 233 E C -0.164 176.516 176.600 0.135 0.000 1.223 233 E CA 1.466 57.927 56.400 0.102 0.000 0.704 233 E CB -1.212 28.537 29.700 0.081 0.000 1.194 233 E HN 0.818 nan 8.360 nan 0.000 0.375 234 D N -1.219 119.232 120.400 0.086 0.000 3.344 234 D HA 0.346 4.986 4.640 0.000 0.000 0.308 234 D C 0.562 176.878 176.300 0.028 0.000 1.356 234 D CA -0.278 53.762 54.000 0.067 0.000 0.998 234 D CB 0.387 41.217 40.800 0.051 0.000 1.370 234 D HN 0.012 nan 8.370 nan 0.000 0.610 235 E N -0.852 119.347 120.200 -0.001 0.000 3.762 235 E HA 0.386 4.736 4.350 0.000 0.000 0.198 235 E C 0.539 177.124 176.600 -0.024 0.000 1.298 235 E CA -0.268 56.126 56.400 -0.011 0.000 1.439 235 E CB 0.190 29.881 29.700 -0.015 0.000 2.030 235 E HN 0.438 nan 8.360 nan 0.000 0.547 236 G N 0.617 109.391 108.800 -0.044 0.000 4.566 236 G HA2 0.516 4.476 3.960 0.000 0.000 0.307 236 G HA3 0.516 4.476 3.960 0.000 0.000 0.307 236 G C 0.083 174.948 174.900 -0.058 0.000 1.383 236 G CA -0.405 44.670 45.100 -0.042 0.000 0.910 236 G HN 0.243 nan 8.290 nan 0.000 0.538 237 L N -1.067 120.117 121.223 -0.065 0.000 4.885 237 L HA -0.095 4.245 4.340 0.000 0.000 0.404 237 L C -1.311 175.514 176.870 -0.075 0.000 0.970 237 L CA 0.251 55.058 54.840 -0.056 0.000 1.426 237 L CB -0.540 41.502 42.059 -0.029 0.000 1.934 237 L HN 0.410 nan 8.230 nan 0.000 0.613 238 P HA -0.012 nan 4.420 nan 0.000 0.237 238 P C 0.364 177.581 177.300 -0.138 0.000 1.701 238 P CA 0.267 63.276 63.100 -0.153 0.000 0.955 238 P CB 0.267 31.794 31.700 -0.288 0.000 1.937 239 Q N -0.079 119.691 119.800 -0.051 0.000 2.282 239 Q HA 0.026 4.366 4.340 0.000 0.000 0.205 239 Q C 1.659 177.703 176.000 0.074 0.000 0.915 239 Q CA 0.250 56.051 55.803 -0.004 0.000 0.949 239 Q CB -0.294 28.452 28.738 0.014 0.000 1.035 239 Q HN 0.448 nan 8.270 nan 0.000 0.484 240 S N -1.818 113.938 115.700 0.094 0.000 2.423 240 S HA 0.099 4.569 4.470 0.000 0.000 0.231 240 S C 1.050 175.774 174.600 0.206 0.000 1.014 240 S CA 0.568 58.872 58.200 0.174 0.000 0.965 240 S CB 0.206 63.512 63.200 0.177 0.000 0.785 240 S HN 0.296 nan 8.310 nan 0.000 0.495 241 G N -0.307 108.554 108.800 0.102 0.000 2.727 241 G HA2 0.756 4.716 3.960 0.000 0.000 0.289 241 G HA3 0.756 4.716 3.960 0.000 0.000 0.289 241 G C -1.494 173.342 174.900 -0.107 0.000 1.418 241 G CA -1.204 43.818 45.100 -0.131 0.000 0.818 241 G HN 0.214 nan 8.290 nan 0.000 0.486 242 R N -1.339 118.873 120.500 -0.479 0.000 2.680 242 R HA 0.502 4.842 4.340 0.000 0.000 0.269 242 R C -0.705 175.185 176.300 -0.683 0.000 1.026 242 R CA -0.678 55.225 56.100 -0.327 0.000 0.889 242 R CB 2.246 32.267 30.300 -0.466 0.000 1.241 242 R HN 0.743 nan 8.270 nan 0.000 0.463 243 I N -0.782 119.361 120.570 -0.711 0.000 2.339 243 I HA 0.545 4.715 4.170 0.000 0.000 0.290 243 I C -0.589 175.047 176.117 -0.801 0.000 0.994 243 I CA -1.067 59.737 61.300 -0.826 0.000 1.191 243 I CB 1.751 39.243 38.000 -0.847 0.000 1.343 243 I HN 0.120 nan 8.210 nan 0.000 0.458 244 V N 7.208 126.480 119.914 -1.070 0.000 2.455 244 V HA 0.294 4.414 4.120 0.000 0.000 0.273 244 V C 0.318 175.690 176.094 -1.202 0.000 1.045 244 V CA -0.150 61.457 62.300 -1.154 0.000 0.976 244 V CB 1.354 32.283 31.823 -1.490 0.000 0.993 244 V HN 0.625 nan 8.190 nan 0.000 0.475 245 V N 4.604 123.988 119.914 -0.882 0.000 2.823 245 V HA 0.668 4.788 4.120 0.000 0.000 0.312 245 V C -0.714 174.936 176.094 -0.740 0.000 1.072 245 V CA -0.443 61.376 62.300 -0.803 0.000 0.937 245 V CB 2.387 33.811 31.823 -0.665 0.000 1.013 245 V HN 1.009 nan 8.190 nan 0.000 0.430 246 D N 1.134 121.024 120.400 -0.850 0.000 2.599 246 D HA 0.502 5.142 4.640 0.000 0.000 0.252 246 D C -1.407 174.575 176.300 -0.531 0.000 1.232 246 D CA -0.353 53.213 54.000 -0.724 0.000 0.819 246 D CB 2.053 42.324 40.800 -0.881 0.000 1.401 246 D HN 0.506 nan 8.370 nan 0.000 0.429 247 Y N -0.005 120.156 120.300 -0.232 0.000 2.587 247 Y HA 0.797 5.347 4.550 0.000 0.000 0.337 247 Y C -1.096 174.913 175.900 0.182 0.000 1.065 247 Y CA -1.243 56.855 58.100 -0.004 0.000 1.126 247 Y CB 1.628 40.094 38.460 0.011 0.000 1.279 247 Y HN 0.342 nan 8.280 nan 0.000 0.489 248 M N 3.171 123.114 119.600 0.572 0.000 2.271 248 M HA 0.511 4.991 4.480 0.000 0.000 0.285 248 M C -2.237 174.296 176.300 0.389 0.000 1.059 248 M CA -0.809 54.759 55.300 0.448 0.000 0.940 248 M CB 1.937 34.793 32.600 0.426 0.000 1.636 248 M HN 0.651 nan 8.290 nan 0.000 0.460 249 V N 5.112 125.230 119.914 0.340 0.000 2.348 249 V HA 0.312 4.432 4.120 0.000 0.000 0.270 249 V C -0.374 175.840 176.094 0.199 0.000 1.037 249 V CA -0.427 62.027 62.300 0.257 0.000 0.872 249 V CB 1.143 33.118 31.823 0.253 0.000 1.002 249 V HN 0.781 nan 8.190 nan 0.000 0.464 250 Q N 4.605 124.519 119.800 0.190 0.000 2.368 250 Q HA 0.386 4.726 4.340 0.000 0.000 0.256 250 Q C -0.330 175.804 176.000 0.223 0.000 0.980 250 Q CA -0.740 55.179 55.803 0.195 0.000 0.887 250 Q CB 1.802 30.673 28.738 0.221 0.000 1.221 250 Q HN 0.495 nan 8.270 nan 0.000 0.458 251 K N 2.738 123.233 120.400 0.159 0.000 2.219 251 K HA 0.244 4.564 4.320 0.000 0.000 0.258 251 K C -2.289 174.346 176.600 0.059 0.000 1.008 251 K CA -1.960 54.403 56.287 0.127 0.000 0.928 251 K CB -0.110 32.431 32.500 0.069 0.000 0.983 251 K HN 0.377 nan 8.250 nan 0.000 0.484 252 P HA -0.128 nan 4.420 nan 0.000 0.259 252 P C 0.603 177.491 177.300 -0.688 0.000 1.163 252 P CA 1.040 63.928 63.100 -0.352 0.000 0.760 252 P CB 0.015 31.656 31.700 -0.097 0.000 0.762 253 G N 1.882 109.747 108.800 -1.558 0.000 2.184 253 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 253 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 253 G C 0.110 174.767 174.900 -0.405 0.000 0.975 253 G CA 0.018 44.622 45.100 -0.826 0.000 0.642 253 G HN 0.566 nan 8.290 nan 0.000 0.536 254 K N -0.058 120.161 120.400 -0.303 0.000 2.156 254 K HA 0.630 4.950 4.320 0.000 0.000 0.250 254 K C -0.576 176.070 176.600 0.077 0.000 0.955 254 K CA -0.447 55.810 56.287 -0.049 0.000 0.855 254 K CB 1.916 34.407 32.500 -0.015 0.000 1.101 254 K HN 0.067 nan 8.250 nan 0.000 0.434 255 T N 0.119 114.708 114.554 0.059 0.000 2.855 255 T HA 0.533 4.883 4.350 0.000 0.000 0.281 255 T C -0.320 174.415 174.700 0.058 0.000 1.007 255 T CA -0.519 61.623 62.100 0.069 0.000 1.009 255 T CB 1.153 70.048 68.868 0.045 0.000 0.983 255 T HN 0.687 nan 8.240 nan 0.000 0.455 256 G N 1.448 110.278 108.800 0.051 0.000 2.471 256 G HA2 0.608 4.568 3.960 0.000 0.000 0.332 256 G HA3 0.608 4.568 3.960 0.000 0.000 0.332 256 G C -1.002 173.893 174.900 -0.009 0.000 1.176 256 G CA -0.430 44.686 45.100 0.026 0.000 0.949 256 G HN 0.699 nan 8.290 nan 0.000 0.488 257 T N 0.977 115.512 114.554 -0.032 0.000 3.031 257 T HA 0.386 4.736 4.350 0.000 0.000 0.305 257 T C -0.437 174.205 174.700 -0.096 0.000 0.985 257 T CA -0.114 61.962 62.100 -0.040 0.000 1.008 257 T CB 0.624 69.490 68.868 -0.003 0.000 1.005 257 T HN 0.373 nan 8.240 nan 0.000 0.444 258 I N 2.980 123.462 120.570 -0.146 0.000 2.354 258 I HA 0.600 4.770 4.170 0.000 0.000 0.286 258 I C 0.516 176.672 176.117 0.065 0.000 1.007 258 I CA -0.999 60.160 61.300 -0.236 0.000 1.167 258 I CB 1.345 38.991 38.000 -0.590 0.000 1.320 258 I HN 0.598 nan 8.210 nan 0.000 0.458 259 A N 7.443 130.329 122.820 0.110 0.000 2.328 259 A HA 0.720 5.040 4.320 0.000 0.000 0.284 259 A C -0.808 176.949 177.584 0.288 0.000 1.160 259 A CA -0.060 52.081 52.037 0.174 0.000 0.818 259 A CB 0.248 19.293 19.000 0.075 0.000 1.087 259 A HN 0.768 nan 8.150 nan 0.000 0.504 260 Y N -0.990 119.323 120.300 0.021 0.000 2.705 260 Y HA 0.684 5.234 4.550 0.000 0.000 0.332 260 Y C 0.064 175.892 175.900 -0.119 0.000 1.221 260 Y CA -0.944 57.189 58.100 0.056 0.000 1.059 260 Y CB 0.809 39.465 38.460 0.326 0.000 1.298 260 Y HN 0.563 nan 8.280 nan 0.000 0.459 261 Q N 0.075 119.769 119.800 -0.176 0.000 1.740 261 Q HA 0.461 4.801 4.340 0.000 0.000 0.152 261 Q C -0.966 175.097 176.000 0.105 0.000 0.431 261 Q CA -0.825 54.859 55.803 -0.198 0.000 0.665 261 Q CB 0.929 29.434 28.738 -0.388 0.000 1.023 261 Q HN 0.562 nan 8.270 nan 0.000 0.247 262 R N -0.800 119.740 120.500 0.067 0.000 2.575 262 R HA 0.516 4.857 4.340 0.000 0.000 0.293 262 R C -0.238 176.004 176.300 -0.097 0.000 0.983 262 R CA 0.655 56.731 56.100 -0.040 0.000 0.887 262 R CB 1.704 31.872 30.300 -0.219 0.000 1.184 262 R HN 0.682 nan 8.270 nan 0.000 0.445 263 G N 1.186 109.899 108.800 -0.146 0.000 2.213 263 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 263 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 263 G C -0.318 174.744 174.900 0.270 0.000 0.992 263 G CA -0.140 45.091 45.100 0.218 0.000 0.632 263 G HN 0.513 nan 8.290 nan 0.000 0.511 264 V N 2.902 123.013 119.914 0.329 0.000 2.655 264 V HA 0.034 4.154 4.120 0.000 0.000 0.273 264 V C 1.399 177.554 176.094 0.101 0.000 0.957 264 V CA 0.908 63.340 62.300 0.219 0.000 1.167 264 V CB -0.287 31.714 31.823 0.297 0.000 0.923 264 V HN 0.394 nan 8.190 nan 0.000 0.462 265 L N 6.470 127.712 121.223 0.032 0.000 2.505 265 L HA 0.235 4.575 4.340 0.000 0.000 0.279 265 L C 0.445 177.367 176.870 0.086 0.000 1.211 265 L CA -0.012 54.866 54.840 0.063 0.000 1.059 265 L CB -0.487 41.573 42.059 0.002 0.000 1.340 265 L HN 0.476 nan 8.230 nan 0.000 0.447 266 L N 4.323 125.557 121.223 0.017 0.000 2.506 266 L HA 0.101 4.441 4.340 0.000 0.000 0.281 266 L C -1.735 175.156 176.870 0.036 0.000 1.228 266 L CA -1.406 53.399 54.840 -0.059 0.000 0.850 266 L CB 0.356 42.330 42.059 -0.143 0.000 1.110 266 L HN 0.271 nan 8.230 nan 0.000 0.496 267 P HA 0.109 nan 4.420 nan 0.000 0.272 267 P C -0.629 176.683 177.300 0.020 0.000 1.240 267 P CA -0.284 62.848 63.100 0.053 0.000 0.791 267 P CB 1.002 32.727 31.700 0.042 0.000 0.978 268 Q N -0.219 119.588 119.800 0.011 0.000 1.668 268 Q HA 0.204 4.544 4.340 0.000 0.000 0.149 268 Q C -0.259 175.711 176.000 -0.050 0.000 0.412 268 Q CA -0.086 55.713 55.803 -0.006 0.000 0.676 268 Q CB -0.217 28.534 28.738 0.021 0.000 0.893 268 Q HN 0.301 nan 8.270 nan 0.000 0.213 269 K N 1.907 122.256 120.400 -0.086 0.000 2.368 269 K HA 0.373 4.693 4.320 0.000 0.000 0.282 269 K C -0.553 175.911 176.600 -0.226 0.000 1.035 269 K CA -0.004 56.183 56.287 -0.166 0.000 0.973 269 K CB 0.887 33.260 32.500 -0.212 0.000 0.957 269 K HN 0.071 nan 8.250 nan 0.000 0.474 270 V N 3.949 123.726 119.914 -0.228 0.000 2.588 270 V HA 0.262 4.382 4.120 0.000 0.000 0.304 270 V C -0.811 175.161 176.094 -0.203 0.000 1.042 270 V CA -1.025 61.169 62.300 -0.178 0.000 0.877 270 V CB 1.288 33.070 31.823 -0.070 0.000 0.996 270 V HN 0.687 nan 8.190 nan 0.000 0.425 271 W N 3.690 124.944 121.300 -0.078 0.000 2.223 271 W HA 0.338 4.998 4.660 -0.000 0.000 0.334 271 W C 0.202 176.632 176.519 -0.148 0.000 1.334 271 W CA -0.009 57.269 57.345 -0.112 0.000 1.246 271 W CB 0.373 29.755 29.460 -0.130 0.000 1.184 271 W HN 0.441 nan 8.180 nan 0.000 0.563 272 c N 3.669 122.334 118.600 0.107 0.000 2.319 272 c HA 0.888 5.458 4.570 0.000 0.000 0.323 272 c C 0.205 174.255 174.090 -0.067 0.000 1.277 272 c CA -0.677 55.634 56.329 -0.030 0.000 1.517 272 c CB -0.420 42.045 42.510 -0.076 0.000 2.206 272 c HN 0.686 nan 8.230 nan 0.000 0.486 273 A N 2.876 125.541 122.820 -0.259 0.000 2.455 273 A HA 0.945 5.265 4.320 0.000 0.000 0.300 273 A C -0.682 176.560 177.584 -0.569 0.000 1.040 273 A CA -0.254 51.491 52.037 -0.486 0.000 0.697 273 A CB 1.815 20.288 19.000 -0.878 0.000 1.265 273 A HN 0.903 nan 8.150 nan 0.000 0.407 274 S N 0.350 115.914 115.700 -0.227 0.000 2.611 274 S HA 0.827 5.297 4.470 0.000 0.000 0.268 274 S C -0.330 174.377 174.600 0.177 0.000 1.156 274 S CA 0.889 59.127 58.200 0.063 0.000 0.817 274 S CB 1.234 64.462 63.200 0.047 0.000 1.122 274 S HN 2.929 nan 8.310 nan 0.000 0.466 275 G N 1.653 110.573 108.800 0.200 0.000 2.692 275 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 275 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 275 G C -0.940 174.044 174.900 0.140 0.000 1.243 275 G CA -0.214 44.968 45.100 0.136 0.000 0.782 275 G HN 0.846 nan 8.290 nan 0.000 0.625 276 R N 0.177 120.709 120.500 0.053 0.000 2.445 276 R HA 0.718 5.058 4.340 0.000 0.000 0.308 276 R C 0.035 176.326 176.300 -0.014 0.000 0.961 276 R CA -0.022 56.069 56.100 -0.015 0.000 0.862 276 R CB 1.552 31.834 30.300 -0.029 0.000 1.144 276 R HN 1.037 nan 8.270 nan 0.000 0.447 277 S N 3.094 118.769 115.700 -0.042 0.000 2.501 277 S HA 0.371 4.841 4.470 0.000 0.000 0.301 277 S C -0.826 173.748 174.600 -0.044 0.000 1.096 277 S CA -0.907 57.276 58.200 -0.028 0.000 1.063 277 S CB 1.020 64.209 63.200 -0.019 0.000 1.042 277 S HN 0.626 nan 8.310 nan 0.000 0.494 278 K N 3.003 123.388 120.400 -0.025 0.000 2.349 278 K HA 0.393 4.713 4.320 0.000 0.000 0.289 278 K C -0.786 175.797 176.600 -0.029 0.000 1.064 278 K CA -0.422 55.850 56.287 -0.026 0.000 0.947 278 K CB 0.870 33.364 32.500 -0.009 0.000 1.007 278 K HN 0.396 nan 8.250 nan 0.000 0.478 279 V N 4.715 124.603 119.914 -0.044 0.000 2.769 279 V HA 0.572 4.692 4.120 0.000 0.000 0.312 279 V C 0.088 176.155 176.094 -0.045 0.000 1.058 279 V CA -0.929 61.342 62.300 -0.049 0.000 0.952 279 V CB 1.759 33.538 31.823 -0.073 0.000 1.019 279 V HN 0.671 nan 8.190 nan 0.000 0.445 280 I N 1.471 122.014 120.570 -0.044 0.000 2.787 280 I HA 0.289 4.459 4.170 0.000 0.000 0.294 280 I C -0.349 175.729 176.117 -0.065 0.000 1.365 280 I CA -0.777 60.498 61.300 -0.043 0.000 1.029 280 I CB 2.659 40.658 38.000 -0.001 0.000 1.313 280 I HN 0.541 nan 8.210 nan 0.000 0.431 281 K N 3.720 124.075 120.400 -0.075 0.000 2.250 281 K HA 0.216 4.536 4.320 0.000 0.000 0.277 281 K C 0.164 176.672 176.600 -0.152 0.000 1.091 281 K CA 0.053 56.279 56.287 -0.102 0.000 1.046 281 K CB 0.294 32.745 32.500 -0.082 0.000 0.982 281 K HN 0.757 nan 8.250 nan 0.000 0.429 282 G N 0.766 109.381 108.800 -0.308 0.000 2.471 282 G HA2 0.398 4.358 3.960 0.000 0.000 0.332 282 G HA3 0.398 4.358 3.960 0.000 0.000 0.332 282 G C -0.993 173.499 174.900 -0.680 0.000 1.176 282 G CA -0.539 44.032 45.100 -0.881 0.000 0.949 282 G HN 0.388 nan 8.290 nan 0.000 0.488 283 S N 0.140 115.268 115.700 -0.953 0.000 2.756 283 S HA 0.521 4.992 4.470 0.000 0.000 0.303 283 S C -0.750 173.689 174.600 -0.268 0.000 1.135 283 S CA -0.429 57.564 58.200 -0.346 0.000 1.066 283 S CB 0.922 64.052 63.200 -0.116 0.000 1.008 283 S HN 0.442 nan 8.310 nan 0.000 0.482 284 L N 4.378 125.487 121.223 -0.189 0.000 2.406 284 L HA 0.471 4.811 4.340 0.000 0.000 0.270 284 L C -2.562 174.239 176.870 -0.116 0.000 0.982 284 L CA -1.643 53.108 54.840 -0.148 0.000 0.843 284 L CB 2.015 43.933 42.059 -0.234 0.000 1.225 284 L HN 0.418 nan 8.230 nan 0.000 0.412 285 P HA 0.300 nan 4.420 nan 0.000 0.231 285 P C -0.396 176.911 177.300 0.011 0.000 1.772 285 P CA -0.440 62.639 63.100 -0.034 0.000 1.167 285 P CB 0.870 32.555 31.700 -0.024 0.000 1.691 286 L N 3.853 125.080 121.223 0.006 0.000 2.698 286 L HA 0.116 4.457 4.340 0.000 0.000 0.272 286 L C -0.162 176.760 176.870 0.087 0.000 1.154 286 L CA 0.382 55.268 54.840 0.077 0.000 0.964 286 L CB -0.214 41.867 42.059 0.037 0.000 1.272 286 L HN 0.297 nan 8.230 nan 0.000 0.483 287 I N 6.130 126.806 120.570 0.177 0.000 2.328 287 I HA 0.486 4.656 4.170 0.000 0.000 0.287 287 I C 1.008 177.276 176.117 0.250 0.000 1.012 287 I CA -0.175 61.183 61.300 0.096 0.000 1.195 287 I CB 0.802 38.616 38.000 -0.311 0.000 1.350 287 I HN 0.836 nan 8.210 nan 0.000 0.464 288 G N 5.786 114.666 108.800 0.134 0.000 2.528 288 G HA2 -0.250 3.710 3.960 0.000 0.000 0.262 288 G HA3 -0.250 3.710 3.960 0.000 0.000 0.262 288 G C -0.411 174.544 174.900 0.091 0.000 1.200 288 G CA -0.137 45.034 45.100 0.119 0.000 0.951 288 G HN 0.724 nan 8.290 nan 0.000 0.566 289 E N -0.283 119.956 120.200 0.065 0.000 2.292 289 E HA 0.658 5.008 4.350 0.000 0.000 0.272 289 E C -0.075 176.518 176.600 -0.012 0.000 0.881 289 E CA -0.225 56.190 56.400 0.025 0.000 0.754 289 E CB 1.585 31.297 29.700 0.019 0.000 1.201 289 E HN 1.373 nan 8.360 nan 0.000 0.425 290 A N 2.960 125.763 122.820 -0.028 0.000 2.485 290 A HA 0.399 4.719 4.320 0.000 0.000 0.292 290 A C -0.095 177.469 177.584 -0.034 0.000 1.147 290 A CA -0.559 51.444 52.037 -0.056 0.000 0.750 290 A CB 1.316 20.254 19.000 -0.103 0.000 1.331 290 A HN 0.751 nan 8.150 nan 0.000 0.419 291 D N -0.734 119.642 120.400 -0.040 0.000 2.289 291 D HA 0.082 4.722 4.640 0.000 0.000 0.207 291 D C 0.135 176.424 176.300 -0.017 0.000 0.966 291 D CA 1.399 55.385 54.000 -0.024 0.000 0.868 291 D CB 0.371 41.154 40.800 -0.028 0.000 0.943 291 D HN 0.503 nan 8.370 nan 0.000 0.514 292 c N 0.585 119.166 118.600 -0.031 0.000 3.046 292 c HA 0.474 5.044 4.570 0.000 0.000 0.388 292 c C -1.654 172.417 174.090 -0.032 0.000 1.041 292 c CA -0.879 55.439 56.329 -0.018 0.000 1.241 292 c CB 0.017 42.517 42.510 -0.017 0.000 1.638 292 c HN 0.049 nan 8.230 nan 0.000 0.539 293 L N 5.548 126.773 121.223 0.003 0.000 2.277 293 L HA 0.423 4.763 4.340 0.000 0.000 0.284 293 L C -0.058 176.834 176.870 0.036 0.000 1.028 293 L CA -0.193 54.654 54.840 0.012 0.000 0.835 293 L CB 0.598 42.725 42.059 0.114 0.000 1.215 293 L HN 0.757 nan 8.230 nan 0.000 0.425 294 H N 1.797 120.796 119.070 -0.118 0.000 2.502 294 H HA 0.120 4.676 4.556 0.000 0.000 0.327 294 H C 0.864 176.174 175.328 -0.030 0.000 1.099 294 H CA 0.004 56.001 56.048 -0.085 0.000 1.323 294 H CB 1.302 31.011 29.762 -0.088 0.000 1.450 294 H HN 0.586 nan 8.280 nan 0.000 0.502 295 E N 2.886 122.902 120.200 -0.306 0.000 2.097 295 E HA -0.196 4.154 4.350 0.000 0.000 0.196 295 E C 1.008 177.639 176.600 0.051 0.000 1.000 295 E CA 1.140 57.502 56.400 -0.063 0.000 0.804 295 E CB 0.286 29.873 29.700 -0.189 0.000 0.740 295 E HN 0.527 nan 8.360 nan 0.000 0.454 296 K N 0.169 120.560 120.400 -0.014 0.000 2.780 296 K HA -0.037 4.283 4.320 0.000 0.000 0.169 296 K C 1.858 178.427 176.600 -0.050 0.000 1.121 296 K CA 0.677 56.932 56.287 -0.052 0.000 1.272 296 K CB -1.382 30.905 32.500 -0.354 0.000 1.772 296 K HN 0.159 nan 8.250 nan 0.000 0.475 297 Y N 1.361 121.706 120.300 0.075 0.000 2.555 297 Y HA -0.398 4.152 4.550 0.000 0.000 0.266 297 Y C 1.648 177.374 175.900 -0.290 0.000 1.367 297 Y CA 1.244 59.258 58.100 -0.143 0.000 1.104 297 Y CB -1.109 37.158 38.460 -0.322 0.000 0.861 297 Y HN 0.705 nan 8.280 nan 0.000 0.559 298 G N -0.593 108.008 108.800 -0.332 0.000 2.525 298 G HA2 -0.184 3.776 3.960 0.000 0.000 0.248 298 G HA3 -0.184 3.776 3.960 0.000 0.000 0.248 298 G C 0.297 174.777 174.900 -0.700 0.000 1.238 298 G CA -0.485 43.938 45.100 -1.129 0.000 0.926 298 G HN 1.002 nan 8.290 nan 0.000 0.574 299 G N -0.483 107.881 108.800 -0.726 0.000 2.150 299 G HA2 0.548 4.508 3.960 0.000 0.000 0.250 299 G HA3 0.548 4.508 3.960 0.000 0.000 0.250 299 G C -0.229 174.488 174.900 -0.305 0.000 1.179 299 G CA 1.302 46.158 45.100 -0.405 0.000 0.934 299 G HN 1.868 nan 8.290 nan 0.000 0.453 300 L N 1.858 122.957 121.223 -0.207 0.000 2.466 300 L HA 0.706 5.047 4.340 0.000 0.000 0.258 300 L C -1.447 175.346 176.870 -0.127 0.000 0.973 300 L CA -1.100 53.636 54.840 -0.174 0.000 0.826 300 L CB 2.525 44.471 42.059 -0.188 0.000 1.372 300 L HN 0.635 nan 8.230 nan 0.000 0.409 301 N N 1.615 120.246 118.700 -0.116 0.000 2.238 301 N HA 0.338 5.078 4.740 0.000 0.000 0.302 301 N C -1.387 174.078 175.510 -0.075 0.000 1.072 301 N CA -0.852 52.150 53.050 -0.082 0.000 0.792 301 N CB 1.780 40.227 38.487 -0.068 0.000 1.425 301 N HN 0.622 nan 8.380 nan 0.000 0.478 302 K N 0.859 121.226 120.400 -0.055 0.000 2.278 302 K HA 0.082 4.402 4.320 0.000 0.000 0.289 302 K C 0.292 176.861 176.600 -0.050 0.000 1.080 302 K CA -0.027 56.232 56.287 -0.047 0.000 0.934 302 K CB 0.350 32.834 32.500 -0.027 0.000 1.093 302 K HN 0.710 nan 8.250 nan 0.000 0.459 303 S N 4.223 119.888 115.700 -0.058 0.000 2.346 303 S HA 0.106 4.576 4.470 0.000 0.000 0.204 303 S C 0.194 174.753 174.600 -0.069 0.000 1.008 303 S CA 0.427 58.591 58.200 -0.060 0.000 0.925 303 S CB 0.257 63.420 63.200 -0.062 0.000 0.903 303 S HN 0.529 nan 8.310 nan 0.000 0.537 304 K N 1.464 121.820 120.400 -0.073 0.000 2.123 304 K HA 0.367 4.687 4.320 0.000 0.000 0.248 304 K C -2.015 174.500 176.600 -0.143 0.000 0.969 304 K CA -2.177 54.045 56.287 -0.109 0.000 0.882 304 K CB 1.212 33.657 32.500 -0.092 0.000 1.080 304 K HN 0.203 nan 8.250 nan 0.000 0.441 305 P HA -0.125 nan 4.420 nan 0.000 0.217 305 P C -0.268 176.839 177.300 -0.321 0.000 1.151 305 P CA 1.412 64.259 63.100 -0.421 0.000 0.828 305 P CB 0.174 31.402 31.700 -0.787 0.000 0.788 306 Y N -0.753 119.562 120.300 0.025 0.000 2.549 306 Y HA 0.524 5.074 4.550 0.000 0.000 0.339 306 Y C 0.257 176.192 175.900 0.059 0.000 1.053 306 Y CA -1.738 56.371 58.100 0.016 0.000 1.105 306 Y CB 1.183 39.593 38.460 -0.085 0.000 1.258 306 Y HN -0.121 nan 8.280 nan 0.000 0.478 307 Y N -1.252 119.110 120.300 0.103 0.000 2.499 307 Y HA 0.680 5.230 4.550 0.000 0.000 0.347 307 Y C -0.508 175.350 175.900 -0.070 0.000 0.987 307 Y CA -1.270 56.831 58.100 0.002 0.000 1.044 307 Y CB 1.624 40.078 38.460 -0.009 0.000 1.245 307 Y HN 0.628 nan 8.280 nan 0.000 0.461 308 T N 1.657 116.172 114.554 -0.065 0.000 2.928 308 T HA 0.792 5.143 4.350 0.000 0.000 0.284 308 T C 0.303 175.093 174.700 0.150 0.000 1.008 308 T CA 0.532 62.544 62.100 -0.146 0.000 1.057 308 T CB 0.714 69.525 68.868 -0.095 0.000 1.018 308 T HN 1.860 nan 8.240 nan 0.000 0.493 309 G N 2.594 111.562 108.800 0.280 0.000 2.233 309 G HA2 0.038 3.998 3.960 0.000 0.000 0.162 309 G HA3 0.038 3.998 3.960 0.000 0.000 0.162 309 G C -1.210 174.101 174.900 0.686 0.000 1.327 309 G CA -0.733 44.663 45.100 0.492 0.000 1.187 309 G HN 0.813 nan 8.290 nan 0.000 0.479 310 E N 0.981 121.592 120.200 0.686 0.000 2.152 310 E HA 0.423 4.773 4.350 0.000 0.000 0.285 310 E C -0.302 176.558 176.600 0.434 0.000 1.043 310 E CA -0.409 56.234 56.400 0.405 0.000 0.839 310 E CB 0.936 30.710 29.700 0.123 0.000 1.069 310 E HN 0.512 nan 8.360 nan 0.000 0.399 311 H N 2.386 121.412 119.070 -0.074 0.000 2.790 311 H HA 0.401 4.957 4.556 0.000 0.000 0.358 311 H C -0.802 174.490 175.328 -0.059 0.000 1.103 311 H CA 0.386 56.231 56.048 -0.338 0.000 1.426 311 H CB 0.665 29.827 29.762 -1.000 0.000 1.424 311 H HN 0.555 nan 8.280 nan 0.000 0.599 312 A N 3.364 125.758 122.820 -0.710 0.000 2.583 312 A HA 0.323 4.644 4.320 0.000 0.000 0.292 312 A C -0.993 176.167 177.584 -0.706 0.000 1.045 312 A CA -1.067 50.597 52.037 -0.621 0.000 0.672 312 A CB 0.841 19.505 19.000 -0.559 0.000 1.283 312 A HN 0.718 nan 8.150 nan 0.000 0.419 313 K N 0.083 120.227 120.400 -0.426 0.000 2.527 313 K HA 0.406 4.726 4.320 0.000 0.000 0.278 313 K C 0.087 176.497 176.600 -0.316 0.000 0.981 313 K CA 1.148 57.270 56.287 -0.274 0.000 1.009 313 K CB 0.512 32.917 32.500 -0.159 0.000 0.895 313 K HN 1.316 nan 8.250 nan 0.000 0.493 314 A N 2.907 125.628 122.820 -0.165 0.000 2.577 314 A HA 0.583 4.903 4.320 0.000 0.000 0.297 314 A C -1.066 176.516 177.584 -0.003 0.000 1.060 314 A CA -0.949 51.037 52.037 -0.086 0.000 0.697 314 A CB 0.850 19.843 19.000 -0.012 0.000 1.281 314 A HN 0.753 nan 8.150 nan 0.000 0.402 315 I N -0.599 119.980 120.570 0.014 0.000 2.828 315 I HA 0.967 5.137 4.170 0.000 0.000 0.302 315 I C 0.362 176.497 176.117 0.031 0.000 1.101 315 I CA -0.144 61.171 61.300 0.024 0.000 1.031 315 I CB 2.143 40.153 38.000 0.017 0.000 1.231 315 I HN 2.082 nan 8.210 nan 0.000 0.427 316 G N 3.708 112.527 108.800 0.032 0.000 2.428 316 G HA2 -0.210 3.750 3.960 0.000 0.000 0.202 316 G HA3 -0.210 3.750 3.960 0.000 0.000 0.202 316 G C -0.901 174.019 174.900 0.032 0.000 1.247 316 G CA -0.378 44.738 45.100 0.027 0.000 1.020 316 G HN 0.958 nan 8.290 nan 0.000 0.529 317 N N 0.997 119.711 118.700 0.023 0.000 2.739 317 N HA 0.345 5.085 4.740 0.000 0.000 0.266 317 N C -0.175 175.352 175.510 0.030 0.000 1.168 317 N CA 0.265 53.330 53.050 0.025 0.000 1.055 317 N CB -0.888 37.606 38.487 0.012 0.000 1.393 317 N HN 0.679 nan 8.380 nan 0.000 0.514 318 c N 3.295 121.930 118.600 0.059 0.000 2.366 318 c HA 0.547 5.117 4.570 0.000 0.000 0.345 318 c C -1.782 172.388 174.090 0.132 0.000 1.209 318 c CA -1.224 55.153 56.329 0.081 0.000 2.050 318 c CB 1.474 44.053 42.510 0.116 0.000 2.359 318 c HN 0.550 nan 8.230 nan 0.000 0.527 319 P HA 0.266 nan 4.420 nan 0.000 0.275 319 P C -0.794 176.798 177.300 0.486 0.000 1.227 319 P CA 0.171 63.430 63.100 0.265 0.000 0.781 319 P CB 0.484 32.339 31.700 0.259 0.000 0.906 320 I N 2.418 123.238 120.570 0.416 0.000 2.496 320 I HA 0.101 4.271 4.170 0.000 0.000 0.285 320 I C 0.954 177.213 176.117 0.237 0.000 1.080 320 I CA -0.521 61.012 61.300 0.389 0.000 1.404 320 I CB 0.264 38.455 38.000 0.318 0.000 1.403 320 I HN 0.448 nan 8.210 nan 0.000 0.539 321 W N 7.487 128.754 121.300 -0.055 0.000 2.158 321 W HA 0.415 5.076 4.660 0.000 0.000 0.339 321 W C -0.919 175.424 176.519 -0.293 0.000 1.294 321 W CA 0.121 57.143 57.345 -0.539 0.000 1.231 321 W CB 0.548 29.922 29.460 -0.143 0.000 1.143 321 W HN 0.142 nan 8.180 nan 0.000 0.571 322 V N 7.097 126.110 119.914 -1.503 0.000 2.851 322 V HA 0.078 4.198 4.120 0.000 0.000 0.307 322 V C 0.871 176.025 176.094 -1.566 0.000 1.129 322 V CA -1.050 60.516 62.300 -1.224 0.000 0.932 322 V CB 2.045 33.473 31.823 -0.657 0.000 1.024 322 V HN 0.732 nan 8.190 nan 0.000 0.426 323 K N 1.043 120.754 120.400 -1.149 0.000 2.113 323 K HA -0.099 4.221 4.320 0.000 0.000 0.208 323 K C 0.698 177.062 176.600 -0.394 0.000 1.047 323 K CA 1.871 57.753 56.287 -0.675 0.000 0.928 323 K CB 0.091 32.417 32.500 -0.290 0.000 0.716 323 K HN 0.691 nan 8.250 nan 0.000 0.446 324 T N -0.122 114.217 114.554 -0.358 0.000 2.889 324 T HA 0.257 4.607 4.350 0.000 0.000 0.315 324 T C -3.007 171.582 174.700 -0.184 0.000 1.291 324 T CA -1.912 60.067 62.100 -0.201 0.000 1.028 324 T CB 2.029 70.813 68.868 -0.139 0.000 1.235 324 T HN -0.188 nan 8.240 nan 0.000 0.491 325 P HA 0.326 nan 4.420 nan 0.000 0.267 325 P C -0.940 176.320 177.300 -0.067 0.000 1.205 325 P CA -0.194 62.857 63.100 -0.082 0.000 0.765 325 P CB 0.466 32.138 31.700 -0.047 0.000 0.828 326 L N 3.793 124.990 121.223 -0.043 0.000 2.346 326 L HA 0.531 4.871 4.340 0.000 0.000 0.274 326 L C 0.593 177.468 176.870 0.008 0.000 1.007 326 L CA -0.779 54.049 54.840 -0.021 0.000 0.818 326 L CB 1.932 43.979 42.059 -0.020 0.000 1.284 326 L HN 0.295 nan 8.230 nan 0.000 0.424 327 K N 2.826 123.227 120.400 0.001 0.000 2.422 327 K HA 0.590 4.910 4.320 0.000 0.000 0.251 327 K C -1.515 175.084 176.600 -0.002 0.000 0.933 327 K CA -0.944 55.338 56.287 -0.008 0.000 0.798 327 K CB 2.964 35.452 32.500 -0.021 0.000 1.238 327 K HN 0.180 nan 8.250 nan 0.000 0.428 328 L N 2.059 123.277 121.223 -0.010 0.000 2.272 328 L HA 0.431 4.771 4.340 0.000 0.000 0.289 328 L C -0.410 176.449 176.870 -0.017 0.000 1.032 328 L CA -0.180 54.657 54.840 -0.005 0.000 0.810 328 L CB 1.042 43.099 42.059 -0.003 0.000 1.205 328 L HN 0.867 nan 8.230 nan 0.000 0.422 329 A N 4.079 126.896 122.820 -0.005 0.000 2.561 329 A HA 0.150 4.470 4.320 0.000 0.000 0.251 329 A C 0.244 177.824 177.584 -0.008 0.000 1.062 329 A CA 0.277 52.314 52.037 -0.001 0.000 0.761 329 A CB -0.591 18.416 19.000 0.012 0.000 0.986 329 A HN 0.785 nan 8.150 nan 0.000 0.510 330 N N 1.984 120.675 118.700 -0.015 0.000 2.918 330 N HA 0.511 5.251 4.740 0.000 0.000 0.270 330 N C 0.084 175.595 175.510 0.001 0.000 1.536 330 N CA 0.730 53.771 53.050 -0.014 0.000 0.877 330 N CB 0.354 38.821 38.487 -0.033 0.000 1.190 330 N HN 1.043 nan 8.380 nan 0.000 0.492 331 G N -0.396 108.412 108.800 0.013 0.000 2.513 331 G HA2 0.135 4.095 3.960 0.000 0.000 0.182 331 G HA3 0.135 4.095 3.960 0.000 0.000 0.182 331 G C -1.555 173.362 174.900 0.029 0.000 1.190 331 G CA -0.548 44.568 45.100 0.026 0.000 0.987 331 G HN 0.193 nan 8.290 nan 0.000 0.479 332 T N 0.801 115.380 114.554 0.040 0.000 2.863 332 T HA 0.555 4.905 4.350 0.000 0.000 0.285 332 T C 0.019 174.751 174.700 0.053 0.000 1.009 332 T CA -0.499 61.622 62.100 0.034 0.000 0.989 332 T CB 1.768 70.648 68.868 0.020 0.000 1.004 332 T HN 0.711 nan 8.240 nan 0.000 0.455 333 K N 2.311 122.738 120.400 0.046 0.000 2.527 333 K HA 0.018 4.338 4.320 0.000 0.000 0.278 333 K C -0.345 176.305 176.600 0.083 0.000 0.981 333 K CA -0.259 56.069 56.287 0.068 0.000 1.009 333 K CB 0.218 32.746 32.500 0.047 0.000 0.895 333 K HN 0.619 nan 8.250 nan 0.000 0.493 334 Y N 4.436 124.740 120.300 0.007 0.000 2.717 334 Y HA -0.045 4.505 4.550 0.000 0.000 0.330 334 Y C -0.397 175.503 175.900 -0.000 0.000 1.217 334 Y CA 0.584 58.685 58.100 0.001 0.000 1.506 334 Y CB 0.508 38.965 38.460 -0.004 0.000 1.268 334 Y HN 0.488 nan 8.280 nan 0.000 0.561 335 R N 7.687 127.767 120.500 -0.699 0.000 2.599 335 R HA 0.384 4.724 4.340 0.000 0.000 0.295 335 R C -2.696 172.981 176.300 -1.039 0.000 0.963 335 R CA -2.096 53.610 56.100 -0.657 0.000 0.883 335 R CB 1.667 31.785 30.300 -0.303 0.000 1.171 335 R HN 0.502 nan 8.270 nan 0.000 0.450 336 P HA 0.132 nan 4.420 nan 0.000 0.274 336 P C -2.389 174.782 177.300 -0.216 0.000 1.231 336 P CA -1.267 61.609 63.100 -0.372 0.000 0.790 336 P CB -0.077 31.572 31.700 -0.086 0.000 0.951 337 P HA 0.142 nan 4.420 nan 0.000 0.269 337 P C -0.724 176.544 177.300 -0.053 0.000 1.215 337 P CA 0.017 63.076 63.100 -0.069 0.000 0.780 337 P CB 0.325 32.010 31.700 -0.025 0.000 0.898 338 A N 2.014 124.807 122.820 -0.045 0.000 2.304 338 A HA 0.523 4.843 4.320 0.000 0.000 0.323 338 A C 0.489 178.059 177.584 -0.022 0.000 1.195 338 A CA -0.292 51.723 52.037 -0.035 0.000 0.826 338 A CB 0.788 19.765 19.000 -0.039 0.000 1.184 338 A HN 0.403 nan 8.150 nan 0.000 0.496 339 K N 2.300 122.690 120.400 -0.017 0.000 2.589 339 K HA 0.294 4.614 4.320 0.000 0.000 0.198 339 K C -0.625 175.969 176.600 -0.011 0.000 1.114 339 K CA 0.218 56.498 56.287 -0.012 0.000 1.070 339 K CB -0.262 32.234 32.500 -0.008 0.000 0.860 339 K HN 0.614 nan 8.250 nan 0.000 0.536 340 L N 2.112 123.327 121.223 -0.014 0.000 2.650 340 L HA 0.296 4.636 4.340 0.000 0.000 0.239 340 L C -0.640 176.222 176.870 -0.012 0.000 1.412 340 L CA 0.001 54.834 54.840 -0.012 0.000 1.219 340 L CB -0.281 41.771 42.059 -0.013 0.000 1.534 340 L HN 0.104 nan 8.230 nan 0.000 0.430 341 L N 0.610 121.826 121.223 -0.011 0.000 2.424 341 L HA 0.607 4.947 4.340 0.000 0.000 0.258 341 L C -0.415 176.450 176.870 -0.008 0.000 0.995 341 L CA -0.478 54.355 54.840 -0.010 0.000 0.821 341 L CB 2.650 44.702 42.059 -0.012 0.000 1.383 341 L HN 0.101 nan 8.230 nan 0.000 0.410 342 K N 0.000 120.396 120.400 -0.007 0.000 2.780 342 K HA 0.000 4.320 4.320 0.000 0.000 0.191 342 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 342 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543