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 1my1_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.613 176.600 0.021 0.000 0.988 4 K CA 0.000 56.297 56.287 0.016 0.000 0.838 4 K CB 0.000 32.501 32.500 0.002 0.000 1.064 5 T N 1.350 115.921 114.554 0.028 0.000 2.867 5 T HA 0.161 4.512 4.350 0.001 0.000 0.297 5 T C 0.002 174.709 174.700 0.013 0.000 0.989 5 T CA -0.380 61.748 62.100 0.046 0.000 1.159 5 T CB 0.092 68.981 68.868 0.035 0.000 0.928 5 T HN 0.251 nan 8.240 nan 0.000 0.538 6 V N 5.037 124.956 119.914 0.008 0.000 2.488 6 V HA 0.115 4.235 4.120 0.001 0.000 0.277 6 V C 0.525 176.622 176.094 0.005 0.000 1.046 6 V CA -0.584 61.658 62.300 -0.096 0.000 0.986 6 V CB 1.122 32.714 31.823 -0.385 0.000 0.989 6 V HN 0.671 nan 8.190 nan 0.000 0.475 7 V N 6.649 126.548 119.914 -0.025 0.000 2.427 7 V HA 0.191 4.311 4.120 0.001 0.000 0.268 7 V C 0.166 176.259 176.094 -0.002 0.000 1.046 7 V CA -0.204 62.099 62.300 0.005 0.000 0.970 7 V CB 1.300 33.116 31.823 -0.011 0.000 1.001 7 V HN 0.617 nan 8.190 nan 0.000 0.476 8 V N 4.550 124.491 119.914 0.045 0.000 2.370 8 V HA 0.348 4.468 4.120 0.001 0.000 0.279 8 V C 0.456 176.544 176.094 -0.011 0.000 1.029 8 V CA -0.215 62.098 62.300 0.022 0.000 0.870 8 V CB 1.716 33.588 31.823 0.081 0.000 0.984 8 V HN 0.901 nan 8.190 nan 0.000 0.451 9 T N 3.789 118.317 114.554 -0.043 0.000 2.837 9 T HA 0.620 4.970 4.350 0.001 0.000 0.285 9 T C -0.240 174.408 174.700 -0.087 0.000 0.984 9 T CA 0.051 62.113 62.100 -0.064 0.000 1.049 9 T CB 1.320 70.150 68.868 -0.064 0.000 0.947 9 T HN 0.930 nan 8.240 nan 0.000 0.472 10 T N 3.419 117.899 114.554 -0.123 0.000 2.671 10 T HA 0.677 5.027 4.350 0.001 0.000 0.300 10 T C -1.716 172.865 174.700 -0.199 0.000 1.238 10 T CA -0.683 61.325 62.100 -0.153 0.000 1.020 10 T CB 1.187 69.963 68.868 -0.153 0.000 1.503 10 T HN 0.687 nan 8.240 nan 0.000 0.497 11 I N 1.432 121.868 120.570 -0.224 0.000 2.730 11 I HA 0.548 4.718 4.170 0.001 0.000 0.298 11 I C -1.146 174.861 176.117 -0.184 0.000 1.089 11 I CA -1.328 59.824 61.300 -0.247 0.000 1.041 11 I CB 1.711 39.459 38.000 -0.420 0.000 1.235 11 I HN 0.588 nan 8.210 nan 0.000 0.423 12 L N 6.127 127.261 121.223 -0.148 0.000 2.433 12 L HA 0.287 4.628 4.340 0.001 0.000 0.284 12 L C -0.661 176.183 176.870 -0.043 0.000 1.120 12 L CA 0.359 55.142 54.840 -0.094 0.000 0.879 12 L CB -0.106 41.915 42.059 -0.064 0.000 1.232 12 L HN 0.490 nan 8.230 nan 0.000 0.454 13 E N 2.132 122.323 120.200 -0.015 0.000 2.361 13 E HA 0.245 4.596 4.350 0.001 0.000 0.270 13 E C -1.015 175.597 176.600 0.020 0.000 0.911 13 E CA -0.309 56.126 56.400 0.057 0.000 0.818 13 E CB 1.312 31.097 29.700 0.142 0.000 1.332 13 E HN 0.364 nan 8.360 nan 0.000 0.402 14 S N 5.524 121.189 115.700 -0.058 0.000 2.562 14 S HA 0.204 4.675 4.470 0.001 0.000 0.281 14 S C -1.793 172.433 174.600 -0.623 0.000 1.333 14 S CA -0.700 57.344 58.200 -0.260 0.000 1.052 14 S CB 0.841 63.980 63.200 -0.101 0.000 0.884 14 S HN 0.520 nan 8.310 nan 0.000 0.506 15 P HA 0.169 nan 4.420 nan 0.000 0.263 15 P C 0.026 176.818 177.300 -0.848 0.000 1.448 15 P CA 0.023 62.512 63.100 -1.019 0.000 0.983 15 P CB 0.027 30.919 31.700 -1.347 0.000 1.481 16 Y N 0.406 120.454 120.300 -0.420 0.000 2.133 16 Y HA -0.021 4.529 4.550 0.000 0.000 0.287 16 Y C 1.425 177.157 175.900 -0.280 0.000 1.134 16 Y CA 1.194 59.149 58.100 -0.242 0.000 1.133 16 Y CB -0.233 38.159 38.460 -0.113 0.000 0.987 16 Y HN -0.248 nan 8.280 nan 0.000 0.502 17 V N 1.143 120.996 119.914 -0.102 0.000 2.655 17 V HA 0.368 4.489 4.120 0.001 0.000 0.301 17 V C -0.719 175.309 176.094 -0.110 0.000 1.082 17 V CA -0.911 61.305 62.300 -0.139 0.000 0.899 17 V CB 1.651 33.381 31.823 -0.155 0.000 1.014 17 V HN 0.062 nan 8.190 nan 0.000 0.429 18 M N 4.301 123.860 119.600 -0.067 0.000 2.531 18 M HA 0.620 5.100 4.480 0.001 0.000 0.286 18 M C -0.788 175.573 176.300 0.102 0.000 1.232 18 M CA -0.569 54.730 55.300 -0.002 0.000 0.877 18 M CB 2.732 35.313 32.600 -0.031 0.000 1.726 18 M HN 0.401 nan 8.290 nan 0.000 0.463 19 M N 1.978 121.611 119.600 0.055 0.000 2.217 19 M HA 0.275 4.755 4.480 0.001 0.000 0.354 19 M C -0.014 176.292 176.300 0.010 0.000 1.225 19 M CA 0.050 55.325 55.300 -0.042 0.000 1.137 19 M CB 0.671 33.015 32.600 -0.427 0.000 1.576 19 M HN 0.542 nan 8.290 nan 0.000 0.461 20 K N 1.683 122.130 120.400 0.078 0.000 2.286 20 K HA -0.014 4.307 4.320 0.001 0.000 0.256 20 K C 0.957 177.703 176.600 0.244 0.000 0.999 20 K CA 0.007 56.380 56.287 0.144 0.000 0.908 20 K CB 0.578 33.146 32.500 0.113 0.000 0.981 20 K HN 0.541 nan 8.250 nan 0.000 0.500 21 K N 1.480 121.980 120.400 0.167 0.000 2.063 21 K HA -0.184 4.136 4.320 0.001 0.000 0.208 21 K C 0.871 177.525 176.600 0.090 0.000 1.048 21 K CA 1.877 58.251 56.287 0.145 0.000 0.928 21 K CB 0.019 32.569 32.500 0.083 0.000 0.713 21 K HN 0.606 nan 8.250 nan 0.000 0.442 22 N N 0.727 119.450 118.700 0.037 0.000 2.453 22 N HA -0.059 4.681 4.740 0.001 0.000 0.270 22 N C 0.915 176.350 175.510 -0.124 0.000 1.195 22 N CA -0.145 52.858 53.050 -0.077 0.000 0.902 22 N CB -0.318 38.146 38.487 -0.039 0.000 1.186 22 N HN 0.410 nan 8.380 nan 0.000 0.510 23 H N -0.258 118.787 119.070 -0.041 0.000 2.422 23 H HA -0.037 4.520 4.556 0.000 0.000 0.298 23 H C 0.858 176.139 175.328 -0.078 0.000 1.098 23 H CA 0.845 56.843 56.048 -0.084 0.000 1.315 23 H CB -0.105 29.590 29.762 -0.111 0.000 1.382 23 H HN 0.163 nan 8.280 nan 0.000 0.523 24 E N 0.659 120.558 120.200 -0.502 0.000 2.267 24 E HA -0.092 4.258 4.350 0.001 0.000 0.197 24 E C 1.497 178.020 176.600 -0.128 0.000 0.998 24 E CA 0.611 56.860 56.400 -0.251 0.000 0.830 24 E CB 0.066 29.595 29.700 -0.284 0.000 0.751 24 E HN 0.470 nan 8.360 nan 0.000 0.491 25 M N 0.019 119.546 119.600 -0.122 0.000 2.383 25 M HA 0.214 4.694 4.480 0.001 0.000 0.247 25 M C 0.359 176.626 176.300 -0.055 0.000 1.117 25 M CA 0.071 55.327 55.300 -0.074 0.000 0.995 25 M CB 0.092 32.652 32.600 -0.067 0.000 1.480 25 M HN -0.121 nan 8.290 nan 0.000 0.485 26 L N 0.562 121.751 121.223 -0.057 0.000 2.303 26 L HA 0.503 4.843 4.340 0.001 0.000 0.266 26 L C -0.221 176.614 176.870 -0.059 0.000 1.011 26 L CA -0.919 53.890 54.840 -0.051 0.000 0.818 26 L CB 1.779 43.808 42.059 -0.050 0.000 1.326 26 L HN 0.068 nan 8.230 nan 0.000 0.435 27 E N -0.388 119.777 120.200 -0.058 0.000 2.369 27 E HA 0.747 5.097 4.350 0.001 0.000 0.270 27 E C 0.124 176.688 176.600 -0.061 0.000 0.909 27 E CA -0.207 56.159 56.400 -0.055 0.000 0.775 27 E CB 1.310 30.988 29.700 -0.036 0.000 1.270 27 E HN 0.764 nan 8.360 nan 0.000 0.445 28 G N 2.024 110.796 108.800 -0.046 0.000 2.594 28 G HA2 -0.412 3.548 3.960 0.001 0.000 0.297 28 G HA3 -0.412 3.548 3.960 0.001 0.000 0.297 28 G C 0.550 175.446 174.900 -0.006 0.000 1.273 28 G CA 0.429 45.517 45.100 -0.021 0.000 0.974 28 G HN 0.621 nan 8.290 nan 0.000 0.552 29 N N 0.936 119.647 118.700 0.017 0.000 2.443 29 N HA -0.046 4.695 4.740 0.001 0.000 0.184 29 N C 1.898 177.452 175.510 0.072 0.000 1.037 29 N CA 1.480 54.594 53.050 0.107 0.000 0.896 29 N CB -0.260 38.230 38.487 0.005 0.000 0.959 29 N HN 0.675 nan 8.380 nan 0.000 0.442 30 E N 1.467 121.659 120.200 -0.013 0.000 2.268 30 E HA -0.046 4.305 4.350 0.001 0.000 0.195 30 E C 1.512 178.068 176.600 -0.074 0.000 0.995 30 E CA 0.737 57.126 56.400 -0.018 0.000 0.836 30 E CB 0.051 29.736 29.700 -0.025 0.000 0.763 30 E HN 0.282 nan 8.360 nan 0.000 0.491 31 R N -0.980 119.379 120.500 -0.234 0.000 2.189 31 R HA -0.035 4.305 4.340 0.001 0.000 0.223 31 R C -0.021 176.014 176.300 -0.442 0.000 1.092 31 R CA 0.655 56.513 56.100 -0.404 0.000 0.989 31 R CB -0.042 29.832 30.300 -0.709 0.000 0.876 31 R HN 0.169 nan 8.270 nan 0.000 0.457 32 Y N 0.277 120.598 120.300 0.034 0.000 2.528 32 Y HA 0.337 4.887 4.550 0.000 0.000 0.335 32 Y C 0.152 176.066 175.900 0.022 0.000 1.093 32 Y CA -1.524 56.582 58.100 0.011 0.000 1.134 32 Y CB 1.243 39.699 38.460 -0.007 0.000 1.253 32 Y HN -0.019 nan 8.280 nan 0.000 0.478 33 E N -0.011 120.285 120.200 0.160 0.000 2.412 33 E HA 0.792 5.143 4.350 0.001 0.000 0.279 33 E C -0.823 175.617 176.600 -0.266 0.000 0.984 33 E CA -1.117 55.322 56.400 0.065 0.000 0.788 33 E CB 2.522 32.351 29.700 0.214 0.000 1.277 33 E HN 0.938 nan 8.360 nan 0.000 0.455 34 G N 0.262 108.625 108.800 -0.728 0.000 2.369 34 G HA2 -0.091 3.869 3.960 0.001 0.000 0.307 34 G HA3 -0.091 3.869 3.960 0.001 0.000 0.307 34 G C -0.671 173.488 174.900 -1.235 0.000 1.327 34 G CA -0.304 43.910 45.100 -1.476 0.000 0.963 34 G HN 0.599 nan 8.290 nan 0.000 0.590 35 Y N -0.007 119.489 120.300 -1.340 0.000 2.128 35 Y HA -0.125 4.425 4.550 0.000 0.000 0.284 35 Y C 2.963 178.767 175.900 -0.160 0.000 1.154 35 Y CA 3.057 60.842 58.100 -0.526 0.000 1.149 35 Y CB -0.462 37.892 38.460 -0.176 0.000 0.976 35 Y HN 0.544 nan 8.280 nan 0.000 0.505 36 C N -0.994 118.423 119.300 0.195 0.000 2.446 36 C HA -0.066 4.395 4.460 0.001 0.000 0.279 36 C C 2.779 177.742 174.990 -0.045 0.000 1.366 36 C CA 0.800 59.882 59.018 0.105 0.000 1.763 36 C CB -1.170 26.648 27.740 0.129 0.000 1.929 36 C HN 0.497 nan 8.230 nan 0.000 0.509 37 V N 1.182 121.054 119.914 -0.071 0.000 2.358 37 V HA -0.174 3.947 4.120 0.001 0.000 0.246 37 V C 2.087 178.186 176.094 0.008 0.000 1.047 37 V CA 2.132 64.427 62.300 -0.008 0.000 1.035 37 V CB -0.601 31.229 31.823 0.012 0.000 0.658 37 V HN 0.447 nan 8.190 nan 0.000 0.452 38 D N -0.112 120.278 120.400 -0.017 0.000 2.117 38 D HA -0.119 4.522 4.640 0.001 0.000 0.198 38 D C 1.938 178.187 176.300 -0.085 0.000 0.982 38 D CA 0.954 54.961 54.000 0.012 0.000 0.828 38 D CB -0.290 40.568 40.800 0.096 0.000 0.967 38 D HN 0.318 nan 8.370 nan 0.000 0.464 39 L N 1.013 122.125 121.223 -0.185 0.000 2.046 39 L HA -0.069 4.271 4.340 0.001 0.000 0.208 39 L C 2.094 178.853 176.870 -0.186 0.000 1.077 39 L CA 1.717 56.422 54.840 -0.225 0.000 0.747 39 L CB -0.838 41.033 42.059 -0.314 0.000 0.896 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.523 122.185 122.820 -0.185 0.000 1.908 40 A HA -0.130 4.190 4.320 0.001 0.000 0.218 40 A C 2.450 179.790 177.584 -0.407 0.000 1.181 40 A CA 1.911 53.769 52.037 -0.298 0.000 0.627 40 A CB -1.166 17.667 19.000 -0.278 0.000 0.818 40 A HN 0.579 nan 8.150 nan 0.000 0.445 41 A N -0.640 122.074 122.820 -0.176 0.000 1.898 41 A HA -0.127 4.194 4.320 0.001 0.000 0.216 41 A C 1.978 179.495 177.584 -0.112 0.000 1.181 41 A CA 1.620 53.625 52.037 -0.054 0.000 0.620 41 A CB -0.391 18.656 19.000 0.078 0.000 0.819 41 A HN 0.460 nan 8.150 nan 0.000 0.442 42 E N -0.025 120.121 120.200 -0.091 0.000 2.077 42 E HA -0.139 4.211 4.350 0.001 0.000 0.193 42 E C 1.985 178.574 176.600 -0.018 0.000 0.989 42 E CA 1.149 57.531 56.400 -0.029 0.000 0.800 42 E CB -0.363 29.343 29.700 0.009 0.000 0.746 42 E HN 0.731 nan 8.360 nan 0.000 0.452 43 I N 0.998 121.500 120.570 -0.113 0.000 2.252 43 I HA -0.220 3.950 4.170 0.001 0.000 0.245 43 I C 2.468 178.355 176.117 -0.383 0.000 1.102 43 I CA 1.011 62.232 61.300 -0.132 0.000 1.385 43 I CB -0.287 37.654 38.000 -0.098 0.000 1.064 43 I HN -0.017 nan 8.210 nan 0.000 0.414 44 A N 0.536 122.972 122.820 -0.639 0.000 1.972 44 A HA -0.240 4.080 4.320 0.001 0.000 0.219 44 A C 2.379 179.556 177.584 -0.679 0.000 1.169 44 A CA 1.723 53.045 52.037 -1.192 0.000 0.635 44 A CB -0.451 18.099 19.000 -0.749 0.000 0.810 44 A HN 0.358 nan 8.150 nan 0.000 0.446 45 K N -1.296 118.879 120.400 -0.375 0.000 2.031 45 K HA -0.157 4.164 4.320 0.001 0.000 0.205 45 K C 1.896 178.303 176.600 -0.322 0.000 1.049 45 K CA 1.303 57.407 56.287 -0.305 0.000 0.939 45 K CB -0.267 32.053 32.500 -0.300 0.000 0.717 45 K HN 0.610 nan 8.250 nan 0.000 0.438 46 H N -0.814 118.152 119.070 -0.173 0.000 2.462 46 H HA -0.016 4.540 4.556 0.000 0.000 0.292 46 H C 1.803 177.072 175.328 -0.099 0.000 1.049 46 H CA 1.147 57.130 56.048 -0.109 0.000 1.334 46 H CB 0.157 29.871 29.762 -0.081 0.000 1.404 46 H HN 0.304 nan 8.280 nan 0.000 0.544 47 C N -0.126 119.134 119.300 -0.067 0.000 2.799 47 C HA 0.285 4.745 4.460 0.001 0.000 0.267 47 C C 1.477 176.463 174.990 -0.006 0.000 1.257 47 C CA 0.426 59.447 59.018 0.005 0.000 1.702 47 C CB -0.556 27.261 27.740 0.129 0.000 1.934 47 C HN 0.751 nan 8.230 nan 0.000 0.594 48 G N 2.134 110.844 108.800 -0.150 0.000 2.351 48 G HA2 -0.222 3.738 3.960 0.001 0.000 0.297 48 G HA3 -0.222 3.738 3.960 0.001 0.000 0.297 48 G C -0.415 174.512 174.900 0.045 0.000 1.054 48 G CA 0.638 45.694 45.100 -0.074 0.000 1.123 48 G HN 0.780 nan 8.290 nan 0.000 0.512 49 F N -1.983 117.998 119.950 0.051 0.000 2.613 49 F HA 0.875 5.402 4.527 0.000 0.000 0.314 49 F C -0.349 175.534 175.800 0.137 0.000 1.075 49 F CA -2.638 55.404 58.000 0.071 0.000 0.945 49 F CB 1.166 40.200 39.000 0.057 0.000 1.310 49 F HN -0.047 nan 8.300 nan 0.000 0.467 50 K N 1.719 122.397 120.400 0.464 0.000 2.118 50 K HA 0.407 4.727 4.320 0.001 0.000 0.267 50 K C -1.329 175.563 176.600 0.487 0.000 0.991 50 K CA -0.376 56.115 56.287 0.340 0.000 0.916 50 K CB 1.766 34.353 32.500 0.146 0.000 1.041 50 K HN 0.906 nan 8.250 nan 0.000 0.455 51 Y N -1.627 118.803 120.300 0.216 0.000 2.615 51 Y HA 0.558 5.108 4.550 0.000 0.000 0.341 51 Y C -1.037 174.923 175.900 0.100 0.000 1.089 51 Y CA -1.409 56.795 58.100 0.175 0.000 1.049 51 Y CB 1.411 40.040 38.460 0.281 0.000 1.296 51 Y HN 0.399 nan 8.280 nan 0.000 0.470 52 K N 2.838 123.319 120.400 0.134 0.000 2.502 52 K HA 0.540 4.860 4.320 0.001 0.000 0.254 52 K C -1.805 174.879 176.600 0.141 0.000 0.947 52 K CA -0.567 55.749 56.287 0.047 0.000 0.834 52 K CB 1.156 33.674 32.500 0.030 0.000 1.112 52 K HN 0.893 nan 8.250 nan 0.000 0.427 53 L N 3.958 125.273 121.223 0.153 0.000 2.367 53 L HA 0.305 4.645 4.340 0.001 0.000 0.275 53 L C 0.276 177.176 176.870 0.050 0.000 1.129 53 L CA -0.227 54.685 54.840 0.120 0.000 0.839 53 L CB 1.083 43.214 42.059 0.118 0.000 1.133 53 L HN 0.767 nan 8.230 nan 0.000 0.453 54 T N 0.631 115.174 114.554 -0.019 0.000 2.893 54 T HA 0.572 4.923 4.350 0.001 0.000 0.293 54 T C -0.437 174.202 174.700 -0.101 0.000 1.027 54 T CA -0.869 61.213 62.100 -0.029 0.000 0.988 54 T CB 1.881 70.747 68.868 -0.004 0.000 1.043 54 T HN 0.151 nan 8.240 nan 0.000 0.461 55 I N 3.147 123.657 120.570 -0.100 0.000 2.371 55 I HA 0.235 4.405 4.170 0.001 0.000 0.290 55 I C 1.091 177.159 176.117 -0.082 0.000 1.028 55 I CA -1.117 60.106 61.300 -0.128 0.000 1.345 55 I CB 1.101 39.035 38.000 -0.111 0.000 1.407 55 I HN 0.691 nan 8.210 nan 0.000 0.501 56 V N 7.671 127.524 119.914 -0.101 0.000 2.681 56 V HA -0.002 4.118 4.120 0.001 0.000 0.306 56 V C 1.636 177.699 176.094 -0.051 0.000 1.077 56 V CA 1.017 63.271 62.300 -0.076 0.000 1.224 56 V CB 0.946 32.704 31.823 -0.108 0.000 0.879 56 V HN 1.042 nan 8.190 nan 0.000 0.494 57 G N 5.001 113.785 108.800 -0.026 0.000 2.446 57 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 57 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 57 G C 0.852 175.746 174.900 -0.010 0.000 1.168 57 G CA 0.936 46.029 45.100 -0.012 0.000 0.771 57 G HN 1.026 nan 8.290 nan 0.000 0.551 58 D N -0.642 119.753 120.400 -0.007 0.000 2.328 58 D HA 0.235 4.875 4.640 0.001 0.000 0.221 58 D C 1.618 177.912 176.300 -0.010 0.000 1.072 58 D CA 0.305 54.305 54.000 0.000 0.000 0.850 58 D CB -0.676 40.134 40.800 0.016 0.000 0.922 58 D HN 0.472 nan 8.370 nan 0.000 0.516 59 G N 0.419 109.196 108.800 -0.038 0.000 2.258 59 G HA2 -0.344 3.616 3.960 0.001 0.000 0.274 59 G HA3 -0.344 3.616 3.960 0.001 0.000 0.274 59 G C 0.012 174.866 174.900 -0.078 0.000 1.021 59 G CA 0.604 45.664 45.100 -0.066 0.000 0.798 59 G HN 0.500 nan 8.290 nan 0.000 0.507 60 K N -1.896 118.461 120.400 -0.071 0.000 2.281 60 K HA 0.615 4.936 4.320 0.001 0.000 0.242 60 K C 0.617 177.155 176.600 -0.104 0.000 0.971 60 K CA -1.113 55.161 56.287 -0.023 0.000 0.834 60 K CB 1.175 33.715 32.500 0.065 0.000 1.181 60 K HN -0.009 nan 8.250 nan 0.000 0.435 61 Y N 0.450 120.781 120.300 0.051 0.000 2.153 61 Y HA 0.102 4.652 4.550 0.000 0.000 0.289 61 Y C 1.105 177.059 175.900 0.090 0.000 1.119 61 Y CA 1.110 59.239 58.100 0.048 0.000 1.116 61 Y CB 0.490 38.976 38.460 0.043 0.000 1.004 61 Y HN 0.768 nan 8.280 nan 0.000 0.501 62 G N -0.755 108.218 108.800 0.289 0.000 2.177 62 G HA2 0.490 4.450 3.960 0.001 0.000 0.202 62 G HA3 0.490 4.450 3.960 0.001 0.000 0.202 62 G C -1.730 173.396 174.900 0.377 0.000 1.581 62 G CA -0.454 44.834 45.100 0.312 0.000 0.983 62 G HN 0.438 nan 8.290 nan 0.000 0.689 63 A N 2.275 125.274 122.820 0.299 0.000 2.587 63 A HA 0.948 5.268 4.320 0.001 0.000 0.293 63 A C -0.294 177.115 177.584 -0.290 0.000 1.087 63 A CA -0.812 51.268 52.037 0.071 0.000 0.692 63 A CB 1.827 20.834 19.000 0.012 0.000 1.291 63 A HN 1.112 nan 8.150 nan 0.000 0.407 64 R N 1.186 121.208 120.500 -0.795 0.000 2.265 64 R HA 0.265 4.606 4.340 0.001 0.000 0.319 64 R C -1.006 175.014 176.300 -0.466 0.000 1.006 64 R CA -0.491 54.993 56.100 -1.026 0.000 0.880 64 R CB 0.794 30.162 30.300 -1.554 0.000 1.077 64 R HN 0.815 nan 8.270 nan 0.000 0.454 65 D N 3.613 123.822 120.400 -0.319 0.000 2.382 65 D HA 0.005 4.645 4.640 0.001 0.000 0.259 65 D C 0.679 176.881 176.300 -0.164 0.000 1.224 65 D CA 0.232 54.128 54.000 -0.174 0.000 0.894 65 D CB 1.478 42.213 40.800 -0.109 0.000 1.127 65 D HN 0.706 nan 8.370 nan 0.000 0.487 66 A N 4.324 127.070 122.820 -0.124 0.000 2.019 66 A HA -0.198 4.123 4.320 0.001 0.000 0.219 66 A C 1.828 179.374 177.584 -0.064 0.000 1.164 66 A CA 1.257 53.238 52.037 -0.093 0.000 0.644 66 A CB -0.088 18.874 19.000 -0.063 0.000 0.805 66 A HN 0.727 nan 8.150 nan 0.000 0.449 67 D N -0.432 119.935 120.400 -0.055 0.000 2.085 67 D HA -0.129 4.511 4.640 0.001 0.000 0.199 67 D C 2.135 178.414 176.300 -0.036 0.000 0.981 67 D CA 2.357 56.335 54.000 -0.037 0.000 0.834 67 D CB -0.126 40.656 40.800 -0.030 0.000 0.992 67 D HN 0.466 nan 8.370 nan 0.000 0.457 68 T N -2.314 112.214 114.554 -0.043 0.000 3.035 68 T HA 0.057 4.407 4.350 0.001 0.000 0.259 68 T C 0.948 175.629 174.700 -0.030 0.000 1.078 68 T CA 0.425 62.505 62.100 -0.032 0.000 1.132 68 T CB 0.302 69.151 68.868 -0.032 0.000 0.900 68 T HN 0.039 nan 8.240 nan 0.000 0.480 69 K N 0.357 120.715 120.400 -0.069 0.000 3.423 69 K HA -0.101 4.219 4.320 0.001 0.000 0.306 69 K C -0.199 176.359 176.600 -0.069 0.000 1.331 69 K CA 0.389 56.621 56.287 -0.092 0.000 0.905 69 K CB -2.736 29.752 32.500 -0.020 0.000 1.332 69 K HN 0.571 nan 8.250 nan 0.000 0.473 70 I N 0.841 121.387 120.570 -0.039 0.000 2.365 70 I HA 0.160 4.331 4.170 0.001 0.000 0.291 70 I C 0.631 176.791 176.117 0.072 0.000 1.004 70 I CA -0.630 60.732 61.300 0.104 0.000 1.311 70 I CB 0.409 38.432 38.000 0.038 0.000 1.401 70 I HN -0.039 nan 8.210 nan 0.000 0.491 71 W N 6.193 127.658 121.300 0.276 0.000 2.261 71 W HA 0.187 4.847 4.660 0.000 0.000 0.323 71 W C 0.465 177.106 176.519 0.204 0.000 1.243 71 W CA -0.075 57.380 57.345 0.183 0.000 1.210 71 W CB 0.477 29.985 29.460 0.079 0.000 1.149 71 W HN 0.521 nan 8.180 nan 0.000 0.562 72 N N 1.239 120.142 118.700 0.339 0.000 2.813 72 N HA 0.792 5.533 4.740 0.001 0.000 0.320 72 N C 0.532 176.171 175.510 0.216 0.000 1.315 72 N CA -0.043 53.141 53.050 0.225 0.000 0.871 72 N CB -0.025 38.536 38.487 0.123 0.000 1.241 72 N HN 0.695 nan 8.380 nan 0.000 0.602 73 G N -0.735 108.142 108.800 0.129 0.000 2.601 73 G HA2 -0.314 3.647 3.960 0.001 0.000 0.261 73 G HA3 -0.314 3.647 3.960 0.001 0.000 0.261 73 G C 0.605 175.536 174.900 0.052 0.000 1.289 73 G CA 0.516 45.663 45.100 0.079 0.000 0.920 73 G HN 0.669 nan 8.290 nan 0.000 0.571 74 M N -0.585 119.016 119.600 0.002 0.000 2.159 74 M HA -0.088 4.393 4.480 0.001 0.000 0.263 74 M C 2.795 179.074 176.300 -0.036 0.000 1.063 74 M CA 1.911 57.192 55.300 -0.032 0.000 1.110 74 M CB -0.515 32.045 32.600 -0.066 0.000 1.374 74 M HN 0.380 nan 8.290 nan 0.000 0.411 75 V N 0.356 120.266 119.914 -0.007 0.000 2.287 75 V HA -0.224 3.896 4.120 0.001 0.000 0.248 75 V C 2.582 178.595 176.094 -0.134 0.000 1.053 75 V CA 2.248 64.476 62.300 -0.120 0.000 1.027 75 V CB -1.688 30.078 31.823 -0.095 0.000 0.646 75 V HN 0.633 nan 8.190 nan 0.000 0.447 76 G N -0.482 108.359 108.800 0.068 0.000 2.418 76 G HA2 -0.224 3.736 3.960 0.001 0.000 0.217 76 G HA3 -0.224 3.736 3.960 0.001 0.000 0.217 76 G C 1.430 176.393 174.900 0.105 0.000 1.158 76 G CA 0.810 46.008 45.100 0.162 0.000 0.771 76 G HN 0.590 nan 8.290 nan 0.000 0.545 77 E N 0.108 120.345 120.200 0.063 0.000 2.153 77 E HA -0.052 4.298 4.350 0.001 0.000 0.194 77 E C 2.524 179.102 176.600 -0.035 0.000 0.988 77 E CA 0.495 56.919 56.400 0.040 0.000 0.811 77 E CB -0.139 29.565 29.700 0.006 0.000 0.746 77 E HN 0.435 nan 8.360 nan 0.000 0.466 78 L N 0.301 121.453 121.223 -0.118 0.000 2.068 78 L HA -0.111 4.230 4.340 0.001 0.000 0.204 78 L C 2.524 179.249 176.870 -0.242 0.000 1.076 78 L CA 0.485 55.219 54.840 -0.177 0.000 0.753 78 L CB -0.417 41.504 42.059 -0.231 0.000 0.910 78 L HN -0.014 nan 8.230 nan 0.000 0.439 79 V N -0.763 118.922 119.914 -0.381 0.000 2.332 79 V HA -0.303 3.817 4.120 0.001 0.000 0.248 79 V C 1.745 177.493 176.094 -0.576 0.000 1.055 79 V CA 1.834 63.784 62.300 -0.583 0.000 1.038 79 V CB -0.634 30.650 31.823 -0.899 0.000 0.651 79 V HN 0.380 nan 8.190 nan 0.000 0.450 80 Y N 0.069 120.348 120.300 -0.036 0.000 2.493 80 Y HA 0.478 5.028 4.550 0.000 0.000 0.275 80 Y C 1.762 177.646 175.900 -0.026 0.000 1.183 80 Y CA -0.092 57.999 58.100 -0.015 0.000 1.258 80 Y CB -0.270 38.195 38.460 0.009 0.000 1.108 80 Y HN 0.293 nan 8.280 nan 0.000 0.521 81 G N 0.430 109.241 108.800 0.018 0.000 2.176 81 G HA2 -0.302 3.658 3.960 0.001 0.000 0.252 81 G HA3 -0.302 3.658 3.960 0.001 0.000 0.252 81 G C 1.210 176.119 174.900 0.015 0.000 1.024 81 G CA 0.437 45.539 45.100 0.002 0.000 0.755 81 G HN 0.247 nan 8.290 nan 0.000 0.507 82 K N -0.560 119.857 120.400 0.029 0.000 2.361 82 K HA 0.535 4.855 4.320 0.001 0.000 0.196 82 K C 1.157 177.754 176.600 -0.005 0.000 1.039 82 K CA 1.172 57.472 56.287 0.023 0.000 1.001 82 K CB 0.505 33.033 32.500 0.045 0.000 0.795 82 K HN 1.129 nan 8.250 nan 0.000 0.495 83 A N 0.623 123.427 122.820 -0.026 0.000 2.556 83 A HA 0.461 4.781 4.320 0.001 0.000 0.294 83 A C -0.459 177.083 177.584 -0.071 0.000 1.091 83 A CA -0.633 51.377 52.037 -0.045 0.000 0.704 83 A CB 1.245 20.215 19.000 -0.050 0.000 1.300 83 A HN -0.090 nan 8.150 nan 0.000 0.406 84 D N -0.076 120.275 120.400 -0.081 0.000 2.338 84 D HA 0.208 4.848 4.640 0.001 0.000 0.208 84 D C 0.112 176.336 176.300 -0.128 0.000 0.997 84 D CA 1.201 55.135 54.000 -0.111 0.000 0.880 84 D CB 0.764 41.484 40.800 -0.133 0.000 0.980 84 D HN 0.482 nan 8.370 nan 0.000 0.509 85 I N -0.334 120.169 120.570 -0.112 0.000 2.842 85 I HA 0.438 4.609 4.170 0.001 0.000 0.297 85 I C -2.058 174.010 176.117 -0.081 0.000 1.380 85 I CA -0.823 60.413 61.300 -0.106 0.000 1.018 85 I CB 2.147 40.081 38.000 -0.110 0.000 1.311 85 I HN -0.193 nan 8.210 nan 0.000 0.439 86 A N 7.820 130.594 122.820 -0.075 0.000 2.304 86 A HA 0.800 5.120 4.320 0.001 0.000 0.314 86 A C -1.093 176.484 177.584 -0.011 0.000 1.187 86 A CA -0.427 51.578 52.037 -0.053 0.000 0.810 86 A CB 0.745 19.706 19.000 -0.065 0.000 1.183 86 A HN 0.566 nan 8.150 nan 0.000 0.487 87 I N 2.534 123.090 120.570 -0.023 0.000 2.437 87 I HA 0.608 4.778 4.170 0.001 0.000 0.279 87 I C 0.210 176.315 176.117 -0.021 0.000 1.028 87 I CA 0.082 61.368 61.300 -0.023 0.000 1.142 87 I CB 1.245 39.200 38.000 -0.074 0.000 1.266 87 I HN 0.825 nan 8.210 nan 0.000 0.461 88 A N 7.628 130.472 122.820 0.040 0.000 2.511 88 A HA 0.694 5.014 4.320 0.001 0.000 0.293 88 A C -2.812 174.718 177.584 -0.090 0.000 1.098 88 A CA -0.861 51.154 52.037 -0.037 0.000 0.643 88 A CB 1.254 20.200 19.000 -0.090 0.000 1.302 88 A HN 0.342 nan 8.150 nan 0.000 0.446 89 P HA 0.300 nan 4.420 nan 0.000 0.226 89 P C -0.842 175.930 177.300 -0.880 0.000 1.783 89 P CA 0.164 62.453 63.100 -1.352 0.000 0.980 89 P CB -0.384 30.238 31.700 -1.795 0.000 1.967 90 L N 2.046 123.085 121.223 -0.308 0.000 2.257 90 L HA 0.342 4.682 4.340 0.001 0.000 0.290 90 L C 0.069 176.991 176.870 0.087 0.000 1.044 90 L CA 0.105 54.980 54.840 0.057 0.000 0.810 90 L CB 0.879 43.087 42.059 0.249 0.000 1.193 90 L HN -0.046 nan 8.230 nan 0.000 0.425 91 T N 6.288 120.882 114.554 0.066 0.000 2.870 91 T HA 0.348 4.698 4.350 0.001 0.000 0.300 91 T C 0.528 175.049 174.700 -0.297 0.000 0.989 91 T CA -0.027 62.063 62.100 -0.017 0.000 1.139 91 T CB 0.139 68.983 68.868 -0.039 0.000 0.920 91 T HN 0.413 nan 8.240 nan 0.000 0.537 92 I N 4.381 124.600 120.570 -0.584 0.000 2.436 92 I HA 0.230 4.400 4.170 0.001 0.000 0.289 92 I C 1.074 176.911 176.117 -0.466 0.000 1.083 92 I CA 0.006 60.693 61.300 -1.022 0.000 1.372 92 I CB 0.142 37.645 38.000 -0.828 0.000 1.408 92 I HN 0.737 nan 8.210 nan 0.000 0.516 93 T N 2.701 117.077 114.554 -0.298 0.000 2.883 93 T HA 0.315 4.665 4.350 0.001 0.000 0.296 93 T C 0.420 175.122 174.700 0.004 0.000 1.117 93 T CA -0.885 61.162 62.100 -0.088 0.000 1.006 93 T CB 1.751 70.616 68.868 -0.004 0.000 1.191 93 T HN 0.350 nan 8.240 nan 0.000 0.508 94 L N 2.425 123.657 121.223 0.016 0.000 2.017 94 L HA -0.015 4.326 4.340 0.001 0.000 0.208 94 L C 2.716 179.641 176.870 0.091 0.000 1.073 94 L CA 2.615 57.480 54.840 0.042 0.000 0.745 94 L CB -0.921 41.153 42.059 0.025 0.000 0.894 94 L HN 0.791 nan 8.230 nan 0.000 0.432 95 V N -2.484 117.508 119.914 0.130 0.000 2.490 95 V HA -0.228 3.893 4.120 0.001 0.000 0.250 95 V C 2.550 178.793 176.094 0.249 0.000 1.061 95 V CA 1.924 64.361 62.300 0.229 0.000 1.064 95 V CB -1.084 30.916 31.823 0.296 0.000 0.670 95 V HN 0.468 nan 8.190 nan 0.000 0.461 96 R N 0.253 120.864 120.500 0.185 0.000 2.075 96 R HA -0.031 4.309 4.340 0.001 0.000 0.226 96 R C 2.404 178.727 176.300 0.038 0.000 1.114 96 R CA 1.319 57.440 56.100 0.035 0.000 0.972 96 R CB -0.336 30.125 30.300 0.268 0.000 0.869 96 R HN 0.558 nan 8.270 nan 0.000 0.437 97 E N 1.385 121.701 120.200 0.193 0.000 2.265 97 E HA -0.185 4.166 4.350 0.001 0.000 0.196 97 E C 1.221 177.837 176.600 0.027 0.000 0.996 97 E CA 1.291 57.790 56.400 0.165 0.000 0.832 97 E CB 0.103 29.897 29.700 0.156 0.000 0.756 97 E HN 0.316 nan 8.360 nan 0.000 0.491 98 E N -0.921 119.288 120.200 0.016 0.000 2.274 98 E HA -0.095 4.255 4.350 0.001 0.000 0.194 98 E C 1.708 178.268 176.600 -0.067 0.000 0.996 98 E CA 1.164 57.564 56.400 0.001 0.000 0.840 98 E CB 0.342 30.076 29.700 0.057 0.000 0.772 98 E HN 0.377 nan 8.360 nan 0.000 0.491 99 V N -1.711 118.093 119.914 -0.184 0.000 3.572 99 V HA 0.276 4.397 4.120 0.001 0.000 0.260 99 V C 0.714 176.592 176.094 -0.359 0.000 1.324 99 V CA -0.305 61.810 62.300 -0.307 0.000 1.068 99 V CB -0.201 31.285 31.823 -0.562 0.000 0.837 99 V HN 0.117 nan 8.190 nan 0.000 0.450 100 I N -2.751 117.602 120.570 -0.362 0.000 3.174 100 I HA 0.752 4.922 4.170 0.001 0.000 0.313 100 I C -1.579 174.333 176.117 -0.341 0.000 1.155 100 I CA -0.819 60.245 61.300 -0.393 0.000 0.977 100 I CB 2.219 39.892 38.000 -0.546 0.000 1.248 100 I HN -0.196 nan 8.210 nan 0.000 0.453 101 D N 1.813 122.012 120.400 -0.335 0.000 2.181 101 D HA 0.582 5.222 4.640 0.001 0.000 0.248 101 D C -1.337 174.774 176.300 -0.315 0.000 1.020 101 D CA 0.282 54.154 54.000 -0.213 0.000 0.891 101 D CB 1.886 42.613 40.800 -0.122 0.000 1.187 101 D HN 0.302 nan 8.370 nan 0.000 0.443 102 F N 0.328 120.259 119.950 -0.031 0.000 2.551 102 F HA 0.261 4.789 4.527 0.000 0.000 0.316 102 F C 0.942 176.749 175.800 0.013 0.000 1.089 102 F CA -0.808 57.189 58.000 -0.005 0.000 0.915 102 F CB 1.593 40.586 39.000 -0.012 0.000 1.186 102 F HN 0.143 nan 8.300 nan 0.000 0.456 103 S N 2.057 117.918 115.700 0.268 0.000 2.655 103 S HA 0.449 4.919 4.470 0.001 0.000 0.265 103 S C -0.143 174.551 174.600 0.157 0.000 1.240 103 S CA -1.033 57.273 58.200 0.176 0.000 0.986 103 S CB 0.666 63.975 63.200 0.182 0.000 0.985 103 S HN 0.382 nan 8.310 nan 0.000 0.562 104 K N 1.986 122.449 120.400 0.105 0.000 2.380 104 K HA 0.252 4.573 4.320 0.001 0.000 0.267 104 K C -2.297 174.348 176.600 0.074 0.000 0.990 104 K CA -1.779 54.544 56.287 0.060 0.000 0.946 104 K CB -0.410 32.117 32.500 0.044 0.000 0.937 104 K HN 0.546 nan 8.250 nan 0.000 0.491 105 P HA -0.067 nan 4.420 nan 0.000 0.264 105 P C 0.078 177.400 177.300 0.036 0.000 1.183 105 P CA 0.268 63.323 63.100 -0.075 0.000 0.763 105 P CB 0.112 31.710 31.700 -0.171 0.000 0.807 106 F N 0.812 120.815 119.950 0.088 0.000 2.695 106 F HA 0.545 5.072 4.527 0.000 0.000 0.303 106 F C 0.496 176.372 175.800 0.127 0.000 1.091 106 F CA -0.559 57.519 58.000 0.129 0.000 1.300 106 F CB 0.219 39.339 39.000 0.200 0.000 1.071 106 F HN 0.114 nan 8.300 nan 0.000 0.578 107 M N 0.620 120.095 119.600 -0.208 0.000 2.365 107 M HA 0.459 4.939 4.480 0.001 0.000 0.288 107 M C -1.614 174.445 176.300 -0.401 0.000 1.152 107 M CA -0.259 54.913 55.300 -0.213 0.000 0.948 107 M CB 2.103 34.612 32.600 -0.151 0.000 1.729 107 M HN -0.102 nan 8.290 nan 0.000 0.487 108 S N 5.343 120.859 115.700 -0.308 0.000 2.475 108 S HA 0.890 5.360 4.470 0.001 0.000 0.298 108 S C -0.953 173.435 174.600 -0.353 0.000 1.119 108 S CA -0.797 57.211 58.200 -0.320 0.000 1.085 108 S CB 1.361 64.441 63.200 -0.201 0.000 1.028 108 S HN 0.578 nan 8.310 nan 0.000 0.489 109 L N -0.220 120.766 121.223 -0.394 0.000 2.816 109 L HA 1.044 5.385 4.340 0.001 0.000 0.262 109 L C -0.385 176.307 176.870 -0.297 0.000 1.106 109 L CA -0.825 53.810 54.840 -0.342 0.000 0.973 109 L CB 0.851 42.644 42.059 -0.442 0.000 1.570 109 L HN 0.782 nan 8.230 nan 0.000 0.379 110 G N -0.321 108.328 108.800 -0.251 0.000 2.646 110 G HA2 0.572 4.533 3.960 0.001 0.000 0.291 110 G HA3 0.572 4.533 3.960 0.001 0.000 0.291 110 G C -1.363 173.387 174.900 -0.250 0.000 1.445 110 G CA -0.812 44.130 45.100 -0.263 0.000 0.814 110 G HN 0.623 nan 8.290 nan 0.000 0.495 111 I N 1.649 122.009 120.570 -0.350 0.000 2.648 111 I HA 0.296 4.467 4.170 0.001 0.000 0.284 111 I C 0.934 176.930 176.117 -0.202 0.000 1.153 111 I CA 0.449 61.558 61.300 -0.318 0.000 1.426 111 I CB 1.001 38.676 38.000 -0.543 0.000 1.381 111 I HN 0.606 nan 8.210 nan 0.000 0.571 112 S N 6.339 121.969 115.700 -0.116 0.000 2.697 112 S HA 0.712 5.183 4.470 0.001 0.000 0.289 112 S C -0.730 173.850 174.600 -0.033 0.000 1.149 112 S CA -0.985 57.181 58.200 -0.056 0.000 0.850 112 S CB 1.864 65.051 63.200 -0.022 0.000 1.151 112 S HN 0.399 nan 8.310 nan 0.000 0.491 113 I N 1.428 121.993 120.570 -0.009 0.000 2.354 113 I HA 0.403 4.573 4.170 0.001 0.000 0.292 113 I C -0.416 175.715 176.117 0.023 0.000 0.989 113 I CA -0.502 60.793 61.300 -0.009 0.000 1.188 113 I CB 1.728 39.718 38.000 -0.017 0.000 1.342 113 I HN 0.607 nan 8.210 nan 0.000 0.457 114 M N 8.511 128.139 119.600 0.047 0.000 2.167 114 M HA 0.605 5.086 4.480 0.001 0.000 0.333 114 M C -1.107 175.242 176.300 0.082 0.000 1.030 114 M CA -0.545 54.813 55.300 0.097 0.000 0.963 114 M CB 1.326 34.039 32.600 0.188 0.000 1.589 114 M HN 0.614 nan 8.290 nan 0.000 0.431 115 I N 0.992 121.602 120.570 0.067 0.000 2.957 115 I HA 0.617 4.788 4.170 0.001 0.000 0.310 115 I C -1.056 175.102 176.117 0.068 0.000 1.063 115 I CA -1.111 60.223 61.300 0.056 0.000 1.033 115 I CB 1.941 39.959 38.000 0.030 0.000 1.230 115 I HN 0.671 nan 8.210 nan 0.000 0.447 116 K N 2.880 123.321 120.400 0.068 0.000 2.249 116 K HA 0.289 4.610 4.320 0.001 0.000 0.280 116 K C -0.414 176.214 176.600 0.047 0.000 1.033 116 K CA -0.466 55.859 56.287 0.063 0.000 0.946 116 K CB 0.811 33.351 32.500 0.068 0.000 1.005 116 K HN 0.572 nan 8.250 nan 0.000 0.469 117 K N 1.986 122.410 120.400 0.041 0.000 2.530 117 K HA -0.093 4.228 4.320 0.001 0.000 0.280 117 K C 0.773 177.390 176.600 0.029 0.000 1.004 117 K CA 1.342 57.649 56.287 0.033 0.000 1.071 117 K CB 0.147 32.665 32.500 0.030 0.000 0.876 117 K HN 0.975 nan 8.250 nan 0.000 0.487 118 G N 1.742 110.556 108.800 0.024 0.000 2.213 118 G HA2 -0.297 3.663 3.960 0.001 0.000 0.236 118 G HA3 -0.297 3.663 3.960 0.001 0.000 0.236 118 G C 0.288 175.200 174.900 0.019 0.000 0.991 118 G CA 0.267 45.379 45.100 0.020 0.000 0.629 118 G HN 0.758 nan 8.290 nan 0.000 0.517 119 T N 0.173 114.741 114.554 0.022 0.000 2.901 119 T HA 0.524 4.874 4.350 0.001 0.000 0.301 119 T C -1.624 173.081 174.700 0.009 0.000 1.012 119 T CA -0.710 61.401 62.100 0.019 0.000 1.135 119 T CB 1.404 70.287 68.868 0.024 0.000 0.936 119 T HN 0.017 nan 8.240 nan 0.000 0.539 120 P HA 0.291 nan 4.420 nan 0.000 0.237 120 P C -0.897 176.395 177.300 -0.013 0.000 1.701 120 P CA 0.021 63.119 63.100 -0.003 0.000 0.955 120 P CB -0.476 31.222 31.700 -0.002 0.000 1.937 121 I N 1.421 121.982 120.570 -0.014 0.000 2.569 121 I HA 0.153 4.324 4.170 0.001 0.000 0.290 121 I C 0.958 177.063 176.117 -0.019 0.000 1.088 121 I CA -0.651 60.632 61.300 -0.029 0.000 1.047 121 I CB 2.414 40.386 38.000 -0.048 0.000 1.237 121 I HN 0.144 nan 8.210 nan 0.000 0.421 122 E N 3.277 123.465 120.200 -0.020 0.000 2.676 122 E HA 0.254 4.605 4.350 0.001 0.000 0.225 122 E C -0.104 176.493 176.600 -0.006 0.000 0.944 122 E CA -0.206 56.189 56.400 -0.009 0.000 1.156 122 E CB 0.950 30.648 29.700 -0.004 0.000 1.117 122 E HN 0.513 nan 8.360 nan 0.000 0.523 123 S N -1.053 114.638 115.700 -0.014 0.000 2.615 123 S HA 0.606 5.076 4.470 0.001 0.000 0.268 123 S C 0.702 175.299 174.600 -0.006 0.000 1.146 123 S CA -0.437 57.765 58.200 0.003 0.000 0.818 123 S CB 0.983 64.190 63.200 0.012 0.000 1.111 123 S HN 0.101 nan 8.310 nan 0.000 0.465 124 A N 0.751 123.604 122.820 0.055 0.000 1.933 124 A HA -0.047 4.274 4.320 0.001 0.000 0.218 124 A C 1.932 179.539 177.584 0.039 0.000 1.175 124 A CA 1.970 54.064 52.037 0.094 0.000 0.628 124 A CB -1.207 18.002 19.000 0.348 0.000 0.814 124 A HN 0.983 nan 8.150 nan 0.000 0.444 125 E N -0.196 120.023 120.200 0.032 0.000 2.118 125 E HA -0.256 4.095 4.350 0.001 0.000 0.195 125 E C 1.186 177.766 176.600 -0.032 0.000 0.992 125 E CA 1.438 57.836 56.400 -0.003 0.000 0.804 125 E CB -0.147 29.546 29.700 -0.012 0.000 0.741 125 E HN 0.524 nan 8.360 nan 0.000 0.458 126 D N 0.374 120.747 120.400 -0.044 0.000 2.144 126 D HA -0.137 4.503 4.640 0.001 0.000 0.199 126 D C 2.026 178.260 176.300 -0.110 0.000 0.984 126 D CA 0.759 54.722 54.000 -0.062 0.000 0.834 126 D CB -0.115 40.653 40.800 -0.053 0.000 0.955 126 D HN 0.274 nan 8.370 nan 0.000 0.465 127 L N 0.743 121.850 121.223 -0.192 0.000 2.093 127 L HA -0.115 4.225 4.340 0.001 0.000 0.208 127 L C 2.290 178.987 176.870 -0.289 0.000 1.085 127 L CA 1.181 55.791 54.840 -0.383 0.000 0.755 127 L CB -0.388 41.188 42.059 -0.806 0.000 0.904 127 L HN 0.052 nan 8.230 nan 0.000 0.435 128 S N -1.041 114.569 115.700 -0.150 0.000 2.555 128 S HA -0.088 4.383 4.470 0.001 0.000 0.230 128 S C 1.478 176.074 174.600 -0.006 0.000 0.978 128 S CA 0.494 58.693 58.200 -0.002 0.000 0.934 128 S CB -0.179 63.059 63.200 0.063 0.000 0.766 128 S HN 0.388 nan 8.310 nan 0.000 0.533 129 K N -0.041 120.337 120.400 -0.036 0.000 2.399 129 K HA 0.325 4.645 4.320 0.001 0.000 0.204 129 K C 0.185 176.764 176.600 -0.035 0.000 1.023 129 K CA -0.082 56.189 56.287 -0.027 0.000 1.127 129 K CB 0.431 32.916 32.500 -0.025 0.000 0.856 129 K HN 0.314 nan 8.250 nan 0.000 0.514 130 Q N -0.527 119.243 119.800 -0.050 0.000 2.544 130 Q HA 0.241 4.581 4.340 0.001 0.000 0.291 130 Q C 0.069 176.023 176.000 -0.078 0.000 1.068 130 Q CA -0.398 55.376 55.803 -0.049 0.000 0.785 130 Q CB 1.849 30.562 28.738 -0.041 0.000 1.481 130 Q HN 0.055 nan 8.270 nan 0.000 0.430 131 T N -2.772 111.741 114.554 -0.069 0.000 2.969 131 T HA 0.098 4.449 4.350 0.001 0.000 0.258 131 T C 0.821 175.495 174.700 -0.042 0.000 0.962 131 T CA 0.508 62.548 62.100 -0.101 0.000 0.903 131 T CB -0.077 68.748 68.868 -0.071 0.000 1.177 131 T HN 0.701 nan 8.240 nan 0.000 0.511 132 E N 1.891 122.083 120.200 -0.014 0.000 2.110 132 E HA -0.004 4.347 4.350 0.001 0.000 0.193 132 E C 0.429 177.050 176.600 0.035 0.000 0.988 132 E CA 0.660 57.066 56.400 0.011 0.000 0.804 132 E CB -0.426 29.280 29.700 0.010 0.000 0.745 132 E HN 0.545 nan 8.360 nan 0.000 0.458 133 I N 1.979 122.572 120.570 0.038 0.000 2.307 133 I HA 0.326 4.497 4.170 0.001 0.000 0.289 133 I C 0.078 176.288 176.117 0.155 0.000 1.021 133 I CA -0.863 60.487 61.300 0.085 0.000 1.224 133 I CB 1.347 39.380 38.000 0.055 0.000 1.376 133 I HN 0.128 nan 8.210 nan 0.000 0.470 134 A N 7.076 130.012 122.820 0.193 0.000 2.313 134 A HA 0.711 5.031 4.320 0.001 0.000 0.261 134 A C -0.894 176.832 177.584 0.236 0.000 1.090 134 A CA 0.026 52.209 52.037 0.244 0.000 0.807 134 A CB 0.456 19.640 19.000 0.307 0.000 1.055 134 A HN 0.708 nan 8.150 nan 0.000 0.492 135 Y N -2.425 117.929 120.300 0.090 0.000 2.558 135 Y HA 0.720 5.270 4.550 0.000 0.000 0.333 135 Y C -0.038 175.807 175.900 -0.091 0.000 1.125 135 Y CA -0.585 57.370 58.100 -0.241 0.000 1.039 135 Y CB 0.607 38.956 38.460 -0.185 0.000 1.331 135 Y HN 1.111 nan 8.280 nan 0.000 0.456 136 G N 0.060 108.853 108.800 -0.011 0.000 2.782 136 G HA2 0.702 4.663 3.960 0.001 0.000 0.304 136 G HA3 0.702 4.663 3.960 0.001 0.000 0.304 136 G C -1.211 173.802 174.900 0.190 0.000 1.315 136 G CA -0.409 44.703 45.100 0.020 0.000 0.791 136 G HN 1.273 nan 8.290 nan 0.000 0.519 137 T N -2.737 112.053 114.554 0.392 0.000 2.778 137 T HA 0.643 4.993 4.350 0.001 0.000 0.293 137 T C -0.926 174.122 174.700 0.580 0.000 1.144 137 T CA -0.610 61.709 62.100 0.365 0.000 1.010 137 T CB 1.507 70.591 68.868 0.360 0.000 1.325 137 T HN 0.985 nan 8.240 nan 0.000 0.515 138 L N 1.424 122.894 121.223 0.413 0.000 2.439 138 L HA 0.489 4.829 4.340 0.001 0.000 0.269 138 L C -0.309 176.721 176.870 0.267 0.000 1.179 138 L CA 0.222 55.295 54.840 0.388 0.000 0.828 138 L CB 0.103 42.343 42.059 0.302 0.000 1.106 138 L HN 0.663 nan 8.230 nan 0.000 0.467 139 D N 1.717 122.246 120.400 0.215 0.000 2.312 139 D HA 0.281 4.921 4.640 0.001 0.000 0.248 139 D C 0.245 176.605 176.300 0.100 0.000 1.086 139 D CA 0.416 54.468 54.000 0.087 0.000 0.948 139 D CB 1.262 42.108 40.800 0.076 0.000 1.162 139 D HN 0.667 nan 8.370 nan 0.000 0.446 140 S N -0.563 115.165 115.700 0.046 0.000 3.641 140 S HA -0.075 4.395 4.470 0.001 0.000 0.346 140 S C 0.370 175.051 174.600 0.135 0.000 1.074 140 S CA 0.666 58.913 58.200 0.079 0.000 1.026 140 S CB -1.385 61.874 63.200 0.099 0.000 0.908 140 S HN 0.755 nan 8.310 nan 0.000 0.479 141 G N 0.531 109.391 108.800 0.101 0.000 2.866 141 G HA2 0.658 4.619 3.960 0.001 0.000 0.289 141 G HA3 0.658 4.619 3.960 0.001 0.000 0.289 141 G C 0.573 175.507 174.900 0.056 0.000 1.396 141 G CA 0.058 45.213 45.100 0.092 0.000 0.848 141 G HN 0.671 nan 8.290 nan 0.000 0.515 142 S N -1.260 114.453 115.700 0.021 0.000 2.402 142 S HA -0.086 4.384 4.470 0.001 0.000 0.229 142 S C 2.001 176.608 174.600 0.012 0.000 1.021 142 S CA 2.112 60.318 58.200 0.009 0.000 0.974 142 S CB -0.433 62.748 63.200 -0.032 0.000 0.800 142 S HN 0.453 nan 8.310 nan 0.000 0.484 143 T N 2.144 116.706 114.554 0.013 0.000 2.777 143 T HA 0.007 4.357 4.350 0.001 0.000 0.266 143 T C 1.758 176.611 174.700 0.256 0.000 1.040 143 T CA 1.472 63.617 62.100 0.076 0.000 1.141 143 T CB -0.263 68.644 68.868 0.064 0.000 0.868 143 T HN 0.525 nan 8.240 nan 0.000 0.444 144 K N 0.779 121.299 120.400 0.200 0.000 2.097 144 K HA -0.153 4.167 4.320 0.001 0.000 0.205 144 K C 2.335 178.931 176.600 -0.006 0.000 1.050 144 K CA 1.431 57.840 56.287 0.205 0.000 0.938 144 K CB -0.036 32.506 32.500 0.071 0.000 0.718 144 K HN 0.162 nan 8.250 nan 0.000 0.442 145 E N 0.319 120.498 120.200 -0.036 0.000 2.110 145 E HA -0.206 4.144 4.350 0.001 0.000 0.193 145 E C 1.650 178.149 176.600 -0.170 0.000 0.988 145 E CA 1.256 57.578 56.400 -0.131 0.000 0.804 145 E CB -0.409 29.261 29.700 -0.050 0.000 0.745 145 E HN 0.358 nan 8.360 nan 0.000 0.458 146 F N -0.077 119.734 119.950 -0.232 0.000 2.065 146 F HA -0.217 4.310 4.527 0.000 0.000 0.298 146 F C 1.686 177.233 175.800 -0.421 0.000 1.112 146 F CA 1.809 59.599 58.000 -0.351 0.000 1.212 146 F CB -0.511 38.198 39.000 -0.485 0.000 0.975 146 F HN 0.075 nan 8.300 nan 0.000 0.476 147 F N 0.354 120.151 119.950 -0.255 0.000 2.259 147 F HA -0.021 4.507 4.527 0.001 0.000 0.298 147 F C 2.680 178.039 175.800 -0.736 0.000 1.088 147 F CA 1.518 59.334 58.000 -0.305 0.000 1.358 147 F CB -0.795 38.311 39.000 0.177 0.000 1.040 147 F HN -0.099 nan 8.300 nan 0.000 0.505 148 R N 0.461 120.305 120.500 -1.093 0.000 2.092 148 R HA -0.125 4.216 4.340 0.001 0.000 0.231 148 R C 1.594 177.453 176.300 -0.735 0.000 1.119 148 R CA 1.170 56.271 56.100 -1.666 0.000 0.970 148 R CB -0.063 29.494 30.300 -1.237 0.000 0.864 148 R HN 0.004 nan 8.270 nan 0.000 0.440 149 R N 0.298 120.494 120.500 -0.507 0.000 2.515 149 R HA 0.181 4.521 4.340 0.001 0.000 0.294 149 R C -0.939 175.166 176.300 -0.325 0.000 1.021 149 R CA -0.064 55.841 56.100 -0.324 0.000 1.081 149 R CB 0.230 30.383 30.300 -0.245 0.000 1.263 149 R HN -0.014 nan 8.270 nan 0.000 0.557 150 S N 0.034 115.515 115.700 -0.365 0.000 2.457 150 S HA 0.211 4.681 4.470 0.001 0.000 0.289 150 S C 0.629 175.169 174.600 -0.101 0.000 1.163 150 S CA -0.747 57.269 58.200 -0.308 0.000 1.078 150 S CB 0.724 63.676 63.200 -0.413 0.000 0.987 150 S HN 0.502 nan 8.310 nan 0.000 0.482 151 K N 4.525 124.880 120.400 -0.075 0.000 2.353 151 K HA 0.280 4.600 4.320 0.001 0.000 0.195 151 K C 0.793 177.381 176.600 -0.021 0.000 1.031 151 K CA -0.348 55.922 56.287 -0.028 0.000 1.079 151 K CB 0.102 32.583 32.500 -0.032 0.000 0.857 151 K HN 0.539 nan 8.250 nan 0.000 0.535 152 I N 2.490 123.041 120.570 -0.033 0.000 2.471 152 I HA 0.067 4.237 4.170 0.001 0.000 0.286 152 I C 1.217 177.268 176.117 -0.110 0.000 1.079 152 I CA 0.321 61.565 61.300 -0.094 0.000 1.398 152 I CB 0.635 38.537 38.000 -0.164 0.000 1.403 152 I HN 0.314 nan 8.210 nan 0.000 0.530 153 A N 7.483 130.248 122.820 -0.092 0.000 1.883 153 A HA -0.274 4.047 4.320 0.001 0.000 0.232 153 A C 2.044 179.604 177.584 -0.040 0.000 1.671 153 A CA 3.119 55.123 52.037 -0.055 0.000 0.748 153 A CB -1.312 17.650 19.000 -0.063 0.000 0.850 153 A HN 0.715 nan 8.150 nan 0.000 0.488 154 V N -1.108 118.717 119.914 -0.148 0.000 2.255 154 V HA -0.282 3.838 4.120 0.001 0.000 0.247 154 V C 2.405 178.595 176.094 0.160 0.000 1.051 154 V CA 2.448 64.703 62.300 -0.076 0.000 1.018 154 V CB -1.111 30.580 31.823 -0.220 0.000 0.641 154 V HN 0.561 nan 8.190 nan 0.000 0.445 155 F N 0.269 120.340 119.950 0.202 0.000 2.234 155 F HA -0.108 4.419 4.527 0.000 0.000 0.299 155 F C 2.382 178.387 175.800 0.342 0.000 1.087 155 F CA 1.086 59.290 58.000 0.339 0.000 1.340 155 F CB -1.107 37.977 39.000 0.141 0.000 1.031 155 F HN 0.260 nan 8.300 nan 0.000 0.500 156 D N 0.651 121.260 120.400 0.348 0.000 2.097 156 D HA -0.158 4.483 4.640 0.001 0.000 0.195 156 D C 1.988 178.484 176.300 0.327 0.000 0.989 156 D CA 1.112 55.291 54.000 0.298 0.000 0.827 156 D CB 0.174 41.072 40.800 0.163 0.000 0.966 156 D HN 0.094 nan 8.370 nan 0.000 0.456 157 K N 0.175 120.728 120.400 0.256 0.000 2.097 157 K HA -0.075 4.245 4.320 0.001 0.000 0.206 157 K C 2.335 179.119 176.600 0.306 0.000 1.049 157 K CA 0.515 56.937 56.287 0.226 0.000 0.933 157 K CB -0.403 32.191 32.500 0.157 0.000 0.717 157 K HN 0.358 nan 8.250 nan 0.000 0.442 158 M N -0.683 119.160 119.600 0.406 0.000 2.117 158 M HA -0.166 4.315 4.480 0.001 0.000 0.262 158 M C 2.147 178.709 176.300 0.438 0.000 1.065 158 M CA 1.476 57.074 55.300 0.497 0.000 1.114 158 M CB -0.333 32.585 32.600 0.531 0.000 1.361 158 M HN 0.327 nan 8.290 nan 0.000 0.408 159 W N 1.048 122.511 121.300 0.272 0.000 2.381 159 W HA -0.180 4.480 4.660 0.001 0.000 0.301 159 W C 1.726 178.326 176.519 0.134 0.000 1.205 159 W CA 1.671 59.139 57.345 0.205 0.000 1.285 159 W CB -0.308 29.300 29.460 0.246 0.000 1.133 159 W HN 0.160 nan 8.180 nan 0.000 0.521 160 T N 0.520 115.135 114.554 0.101 0.000 2.699 160 T HA -0.335 4.016 4.350 0.001 0.000 0.268 160 T C 1.329 175.955 174.700 -0.123 0.000 1.036 160 T CA 2.202 64.275 62.100 -0.046 0.000 1.147 160 T CB -0.898 68.021 68.868 0.086 0.000 0.862 160 T HN 0.398 nan 8.240 nan 0.000 0.446 161 Y N 1.382 121.603 120.300 -0.133 0.000 2.184 161 Y HA 0.012 4.562 4.550 0.000 0.000 0.290 161 Y C 2.242 177.938 175.900 -0.339 0.000 1.129 161 Y CA 1.126 59.108 58.100 -0.196 0.000 1.144 161 Y CB -0.476 37.891 38.460 -0.155 0.000 0.995 161 Y HN 0.113 nan 8.280 nan 0.000 0.513 162 M N 0.557 119.677 119.600 -0.800 0.000 2.099 162 M HA -0.151 4.329 4.480 0.001 0.000 0.262 162 M C 2.145 177.955 176.300 -0.818 0.000 1.067 162 M CA 2.212 56.912 55.300 -1.000 0.000 1.124 162 M CB -0.416 31.848 32.600 -0.560 0.000 1.353 162 M HN 0.289 nan 8.290 nan 0.000 0.410 163 R N -0.027 119.957 120.500 -0.861 0.000 2.241 163 R HA 0.029 4.369 4.340 0.001 0.000 0.224 163 R C 1.266 177.324 176.300 -0.403 0.000 1.101 163 R CA 1.616 57.272 56.100 -0.741 0.000 0.995 163 R CB -0.865 28.639 30.300 -1.326 0.000 0.870 163 R HN 0.134 nan 8.270 nan 0.000 0.463 164 S N -0.269 115.177 115.700 -0.423 0.000 2.520 164 S HA 0.417 4.887 4.470 0.001 0.000 0.219 164 S C 0.574 174.999 174.600 -0.291 0.000 1.028 164 S CA -0.081 57.953 58.200 -0.277 0.000 0.921 164 S CB 0.495 63.570 63.200 -0.208 0.000 0.844 164 S HN 0.554 nan 8.310 nan 0.000 0.495 165 A N 1.937 124.468 122.820 -0.482 0.000 2.609 165 A HA 0.259 4.579 4.320 0.001 0.000 0.232 165 A C 0.200 177.624 177.584 -0.266 0.000 1.041 165 A CA 0.643 52.397 52.037 -0.472 0.000 0.753 165 A CB -0.032 18.475 19.000 -0.821 0.000 0.966 165 A HN 0.300 nan 8.150 nan 0.000 0.510 166 E N 1.716 121.814 120.200 -0.169 0.000 2.287 166 E HA 0.585 4.935 4.350 0.001 0.000 0.274 166 E C -2.536 174.021 176.600 -0.071 0.000 0.896 166 E CA -1.170 55.168 56.400 -0.105 0.000 0.788 166 E CB 0.835 30.490 29.700 -0.075 0.000 1.244 166 E HN 0.620 nan 8.360 nan 0.000 0.408 167 P HA 0.176 nan 4.420 nan 0.000 0.271 167 P C -0.708 176.527 177.300 -0.109 0.000 1.244 167 P CA -0.586 62.471 63.100 -0.072 0.000 0.793 167 P CB 0.640 32.304 31.700 -0.059 0.000 0.984 168 S N -0.195 115.452 115.700 -0.089 0.000 2.558 168 S HA 0.035 4.505 4.470 0.001 0.000 0.293 168 S C 1.000 175.500 174.600 -0.167 0.000 1.292 168 S CA -0.265 57.870 58.200 -0.108 0.000 1.063 168 S CB -0.060 63.155 63.200 0.025 0.000 0.831 168 S HN 0.330 nan 8.310 nan 0.000 0.499 169 V N 3.158 122.856 119.914 -0.360 0.000 3.647 169 V HA 0.444 4.564 4.120 0.001 0.000 0.279 169 V C 0.102 176.086 176.094 -0.182 0.000 1.314 169 V CA -0.197 61.943 62.300 -0.267 0.000 1.125 169 V CB -1.108 30.480 31.823 -0.392 0.000 0.907 169 V HN 0.603 nan 8.190 nan 0.000 0.434 170 F N 1.645 121.645 119.950 0.084 0.000 2.371 170 F HA 0.719 5.247 4.527 0.001 0.000 0.329 170 F C 0.314 176.188 175.800 0.122 0.000 1.107 170 F CA -0.787 57.300 58.000 0.144 0.000 1.137 170 F CB 1.580 40.645 39.000 0.108 0.000 1.214 170 F HN 0.042 nan 8.300 nan 0.000 0.536 171 V N 0.206 120.348 119.914 0.381 0.000 3.001 171 V HA 0.639 4.759 4.120 0.001 0.000 0.314 171 V C 0.336 176.551 176.094 0.203 0.000 1.099 171 V CA -1.077 61.350 62.300 0.212 0.000 0.989 171 V CB 1.964 33.861 31.823 0.123 0.000 1.040 171 V HN 0.725 nan 8.190 nan 0.000 0.434 172 R N 1.815 122.393 120.500 0.130 0.000 2.161 172 R HA 0.214 4.554 4.340 0.001 0.000 0.213 172 R C 0.809 177.191 176.300 0.136 0.000 1.055 172 R CA 1.670 57.842 56.100 0.119 0.000 0.996 172 R CB -0.332 30.014 30.300 0.076 0.000 0.901 172 R HN 1.123 nan 8.270 nan 0.000 0.456 173 T N -5.107 109.521 114.554 0.124 0.000 2.883 173 T HA 0.281 4.631 4.350 0.001 0.000 0.301 173 T C 0.613 175.397 174.700 0.139 0.000 1.158 173 T CA -0.469 61.715 62.100 0.141 0.000 1.007 173 T CB 1.619 70.539 68.868 0.088 0.000 1.186 173 T HN -0.050 nan 8.240 nan 0.000 0.499 174 T N 1.469 116.143 114.554 0.201 0.000 2.720 174 T HA -0.094 4.257 4.350 0.001 0.000 0.268 174 T C 2.399 177.132 174.700 0.055 0.000 1.037 174 T CA 1.909 64.137 62.100 0.215 0.000 1.144 174 T CB -0.856 68.175 68.868 0.272 0.000 0.864 174 T HN 0.877 nan 8.240 nan 0.000 0.444 175 A N 1.271 124.129 122.820 0.063 0.000 1.917 175 A HA -0.204 4.116 4.320 0.001 0.000 0.219 175 A C 2.217 179.779 177.584 -0.037 0.000 1.182 175 A CA 2.058 54.110 52.037 0.026 0.000 0.633 175 A CB -0.643 18.379 19.000 0.037 0.000 0.819 175 A HN 0.633 nan 8.150 nan 0.000 0.448 176 E N -0.706 119.464 120.200 -0.050 0.000 2.106 176 E HA -0.112 4.238 4.350 0.001 0.000 0.192 176 E C 2.072 178.553 176.600 -0.198 0.000 0.984 176 E CA 0.967 57.314 56.400 -0.088 0.000 0.806 176 E CB -0.366 29.307 29.700 -0.045 0.000 0.750 176 E HN 0.539 nan 8.360 nan 0.000 0.458 177 G N 0.433 109.002 108.800 -0.385 0.000 2.402 177 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 177 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 177 G C 1.644 176.254 174.900 -0.483 0.000 1.162 177 G CA 0.739 45.348 45.100 -0.819 0.000 0.777 177 G HN 0.208 nan 8.290 nan 0.000 0.539 178 V N 1.563 121.299 119.914 -0.296 0.000 2.358 178 V HA -0.113 4.007 4.120 0.001 0.000 0.246 178 V C 3.326 179.409 176.094 -0.019 0.000 1.047 178 V CA 1.963 64.232 62.300 -0.051 0.000 1.035 178 V CB -0.780 31.060 31.823 0.028 0.000 0.658 178 V HN 0.462 nan 8.190 nan 0.000 0.452 179 A N -0.024 122.767 122.820 -0.049 0.000 1.908 179 A HA -0.280 4.040 4.320 0.001 0.000 0.218 179 A C 2.395 179.955 177.584 -0.040 0.000 1.181 179 A CA 2.186 54.203 52.037 -0.033 0.000 0.627 179 A CB -0.582 18.393 19.000 -0.042 0.000 0.818 179 A HN 0.491 nan 8.150 nan 0.000 0.445 180 R N -0.514 119.932 120.500 -0.091 0.000 2.081 180 R HA -0.091 4.249 4.340 0.001 0.000 0.235 180 R C 1.940 178.252 176.300 0.018 0.000 1.131 180 R CA 1.675 57.689 56.100 -0.143 0.000 0.960 180 R CB -0.391 29.662 30.300 -0.411 0.000 0.856 180 R HN 0.311 nan 8.270 nan 0.000 0.436 181 V N 0.887 120.907 119.914 0.176 0.000 2.295 181 V HA -0.246 3.875 4.120 0.001 0.000 0.246 181 V C 2.380 178.555 176.094 0.135 0.000 1.049 181 V CA 2.010 64.469 62.300 0.264 0.000 1.024 181 V CB -0.498 31.469 31.823 0.240 0.000 0.648 181 V HN 0.381 nan 8.190 nan 0.000 0.447 182 R N 0.694 121.243 120.500 0.082 0.000 2.096 182 R HA -0.151 4.189 4.340 0.001 0.000 0.235 182 R C 2.141 178.465 176.300 0.040 0.000 1.127 182 R CA 1.624 57.756 56.100 0.054 0.000 0.968 182 R CB -0.240 30.081 30.300 0.036 0.000 0.861 182 R HN 0.661 nan 8.270 nan 0.000 0.440 183 K N -0.734 119.681 120.400 0.026 0.000 2.404 183 K HA 0.194 4.514 4.320 0.001 0.000 0.194 183 K C 0.794 177.405 176.600 0.019 0.000 1.023 183 K CA 0.430 56.725 56.287 0.013 0.000 1.094 183 K CB 0.731 33.226 32.500 -0.008 0.000 0.841 183 K HN -0.162 nan 8.250 nan 0.000 0.523 184 S N 1.745 117.471 115.700 0.044 0.000 2.634 184 S HA 0.079 4.549 4.470 0.001 0.000 0.221 184 S C 0.209 174.849 174.600 0.067 0.000 0.952 184 S CA -0.187 58.049 58.200 0.060 0.000 0.930 184 S CB -0.153 63.118 63.200 0.119 0.000 0.780 184 S HN 0.487 nan 8.310 nan 0.000 0.498 185 K N 0.552 120.984 120.400 0.053 0.000 3.104 185 K HA -0.259 4.061 4.320 0.001 0.000 0.285 185 K C 0.722 177.355 176.600 0.055 0.000 1.136 185 K CA 0.670 56.985 56.287 0.046 0.000 0.842 185 K CB -1.599 30.922 32.500 0.035 0.000 1.217 185 K HN 0.652 nan 8.250 nan 0.000 0.467 186 G N -0.139 108.706 108.800 0.076 0.000 2.157 186 G HA2 -0.327 3.633 3.960 0.001 0.000 0.239 186 G HA3 -0.327 3.633 3.960 0.001 0.000 0.239 186 G C 0.248 175.201 174.900 0.089 0.000 0.982 186 G CA 0.587 45.733 45.100 0.077 0.000 0.650 186 G HN 0.557 nan 8.290 nan 0.000 0.527 187 K N -1.049 119.419 120.400 0.112 0.000 2.417 187 K HA 0.441 4.761 4.320 0.001 0.000 0.196 187 K C 0.222 176.949 176.600 0.212 0.000 1.023 187 K CA -0.226 56.136 56.287 0.125 0.000 1.122 187 K CB 0.492 33.052 32.500 0.100 0.000 0.850 187 K HN 0.450 nan 8.250 nan 0.000 0.521 188 Y N 0.758 121.104 120.300 0.076 0.000 2.421 188 Y HA 0.509 5.060 4.550 0.001 0.000 0.339 188 Y C -1.626 174.353 175.900 0.133 0.000 0.996 188 Y CA -1.117 57.047 58.100 0.108 0.000 1.046 188 Y CB 2.054 40.562 38.460 0.080 0.000 1.226 188 Y HN 0.115 nan 8.280 nan 0.000 0.445 189 A N 5.116 127.680 122.820 -0.427 0.000 2.355 189 A HA 0.623 4.944 4.320 0.001 0.000 0.317 189 A C -2.419 174.900 177.584 -0.441 0.000 1.094 189 A CA -0.570 51.314 52.037 -0.256 0.000 0.764 189 A CB 0.779 19.703 19.000 -0.127 0.000 1.230 189 A HN 0.695 nan 8.150 nan 0.000 0.448 190 Y N 2.181 122.327 120.300 -0.256 0.000 2.352 190 Y HA 0.609 5.159 4.550 0.001 0.000 0.339 190 Y C -0.893 175.010 175.900 0.005 0.000 0.992 190 Y CA -1.166 56.870 58.100 -0.105 0.000 1.100 190 Y CB 1.351 39.883 38.460 0.120 0.000 1.192 190 Y HN 0.561 nan 8.280 nan 0.000 0.458 191 L N 8.326 129.286 121.223 -0.437 0.000 2.255 191 L HA 0.521 4.862 4.340 0.001 0.000 0.289 191 L C -0.618 175.917 176.870 -0.558 0.000 1.046 191 L CA -0.450 54.197 54.840 -0.320 0.000 0.816 191 L CB 0.356 42.365 42.059 -0.084 0.000 1.197 191 L HN 0.645 nan 8.230 nan 0.000 0.427 192 L N -0.020 120.997 121.223 -0.343 0.000 2.491 192 L HA 0.643 4.984 4.340 0.001 0.000 0.254 192 L C -0.794 176.026 176.870 -0.083 0.000 1.048 192 L CA -1.101 53.601 54.840 -0.231 0.000 0.855 192 L CB 1.936 43.922 42.059 -0.122 0.000 1.466 192 L HN 0.343 nan 8.230 nan 0.000 0.409 193 E N 0.627 120.807 120.200 -0.033 0.000 2.392 193 E HA 0.072 4.423 4.350 0.001 0.000 0.264 193 E C 0.946 177.572 176.600 0.044 0.000 1.024 193 E CA 0.436 56.820 56.400 -0.026 0.000 0.903 193 E CB 1.316 31.018 29.700 0.003 0.000 0.963 193 E HN 0.767 nan 8.360 nan 0.000 0.432 194 S N 1.836 117.535 115.700 -0.002 0.000 2.392 194 S HA -0.293 4.177 4.470 0.001 0.000 0.232 194 S C 1.962 176.648 174.600 0.144 0.000 1.041 194 S CA 1.969 60.196 58.200 0.045 0.000 1.026 194 S CB -0.994 62.195 63.200 -0.017 0.000 0.845 194 S HN 0.744 nan 8.310 nan 0.000 0.465 195 T N 0.932 115.582 114.554 0.161 0.000 2.635 195 T HA -0.115 4.236 4.350 0.001 0.000 0.267 195 T C 1.906 176.958 174.700 0.586 0.000 1.040 195 T CA 1.664 63.967 62.100 0.338 0.000 1.156 195 T CB -0.585 68.536 68.868 0.422 0.000 0.863 195 T HN 0.243 nan 8.240 nan 0.000 0.430 196 M N 1.801 121.676 119.600 0.458 0.000 2.132 196 M HA 0.026 4.506 4.480 0.001 0.000 0.263 196 M C 2.403 178.921 176.300 0.364 0.000 1.065 196 M CA 1.136 56.686 55.300 0.415 0.000 1.122 196 M CB -1.717 31.085 32.600 0.336 0.000 1.365 196 M HN 0.306 nan 8.290 nan 0.000 0.411 197 N N 1.012 119.881 118.700 0.282 0.000 2.036 197 N HA -0.188 4.552 4.740 0.001 0.000 0.195 197 N C 1.541 177.192 175.510 0.235 0.000 1.037 197 N CA 1.730 54.914 53.050 0.223 0.000 0.855 197 N CB -0.132 38.449 38.487 0.157 0.000 1.033 197 N HN 0.442 nan 8.380 nan 0.000 0.423 198 E N -1.228 119.147 120.200 0.291 0.000 2.110 198 E HA -0.210 4.140 4.350 0.001 0.000 0.193 198 E C 1.711 178.522 176.600 0.352 0.000 0.988 198 E CA 0.953 57.551 56.400 0.331 0.000 0.804 198 E CB -0.230 29.698 29.700 0.380 0.000 0.745 198 E HN 0.465 nan 8.360 nan 0.000 0.458 199 Y N 1.300 121.753 120.300 0.256 0.000 2.133 199 Y HA -0.214 4.337 4.550 0.001 0.000 0.287 199 Y C 1.965 177.838 175.900 -0.044 0.000 1.134 199 Y CA 1.311 59.365 58.100 -0.076 0.000 1.133 199 Y CB -0.132 38.098 38.460 -0.383 0.000 0.987 199 Y HN -0.042 nan 8.280 nan 0.000 0.502 200 I N 0.927 121.470 120.570 -0.045 0.000 2.264 200 I HA -0.289 3.881 4.170 0.001 0.000 0.248 200 I C 2.383 178.448 176.117 -0.088 0.000 1.111 200 I CA 1.860 63.098 61.300 -0.104 0.000 1.382 200 I CB -1.379 36.673 38.000 0.086 0.000 1.060 200 I HN 0.444 nan 8.210 nan 0.000 0.418 201 E N 0.626 120.830 120.200 0.006 0.000 2.267 201 E HA -0.224 4.126 4.350 0.001 0.000 0.197 201 E C 1.323 177.925 176.600 0.004 0.000 0.998 201 E CA 0.904 57.326 56.400 0.035 0.000 0.830 201 E CB 0.242 30.000 29.700 0.097 0.000 0.751 201 E HN 0.426 nan 8.360 nan 0.000 0.491 202 Q N 0.280 120.042 119.800 -0.063 0.000 2.204 202 Q HA 0.181 4.521 4.340 0.001 0.000 0.209 202 Q C -0.263 175.639 176.000 -0.163 0.000 0.861 202 Q CA 0.175 55.940 55.803 -0.064 0.000 0.971 202 Q CB 0.744 29.474 28.738 -0.012 0.000 1.095 202 Q HN 0.150 nan 8.270 nan 0.000 0.486 203 R N 0.391 120.770 120.500 -0.202 0.000 2.740 203 R HA 0.432 4.773 4.340 0.001 0.000 0.282 203 R C -0.187 176.059 176.300 -0.090 0.000 0.969 203 R CA -0.799 55.188 56.100 -0.189 0.000 0.918 203 R CB 1.880 31.998 30.300 -0.303 0.000 1.175 203 R HN -0.059 nan 8.270 nan 0.000 0.464 204 K N 2.304 122.669 120.400 -0.058 0.000 2.380 204 K HA 0.048 4.368 4.320 0.001 0.000 0.267 204 K C -1.457 175.131 176.600 -0.020 0.000 0.990 204 K CA -0.900 55.371 56.287 -0.026 0.000 0.946 204 K CB 0.421 32.913 32.500 -0.014 0.000 0.937 204 K HN 0.344 nan 8.250 nan 0.000 0.491 205 P HA 0.063 nan 4.420 nan 0.000 0.258 205 P C -0.721 176.581 177.300 0.002 0.000 1.403 205 P CA -0.001 63.099 63.100 0.000 0.000 0.826 205 P CB -0.483 31.221 31.700 0.007 0.000 1.414 206 c N 1.103 119.701 118.600 -0.004 0.000 4.167 206 c HA -0.116 4.454 4.570 0.001 0.000 0.302 206 c C 1.157 175.256 174.090 0.015 0.000 1.384 206 c CA 0.904 57.235 56.329 0.003 0.000 2.041 206 c CB -3.169 39.345 42.510 0.005 0.000 1.303 206 c HN 0.525 nan 8.230 nan 0.000 0.718 207 D N -0.379 120.032 120.400 0.019 0.000 2.440 207 D HA 0.146 4.786 4.640 0.001 0.000 0.216 207 D C 0.541 176.864 176.300 0.038 0.000 1.150 207 D CA 0.802 54.819 54.000 0.027 0.000 0.832 207 D CB 0.176 40.992 40.800 0.026 0.000 0.992 207 D HN 0.712 nan 8.370 nan 0.000 0.502 208 T N -1.960 112.619 114.554 0.042 0.000 2.926 208 T HA 0.734 5.084 4.350 0.001 0.000 0.289 208 T C -0.057 174.677 174.700 0.057 0.000 1.054 208 T CA -0.958 61.176 62.100 0.057 0.000 1.015 208 T CB 2.399 71.312 68.868 0.074 0.000 1.167 208 T HN 0.252 nan 8.240 nan 0.000 0.526 209 M N -0.203 119.435 119.600 0.064 0.000 2.490 209 M HA 0.557 5.037 4.480 0.001 0.000 0.286 209 M C -1.595 174.744 176.300 0.066 0.000 1.185 209 M CA -1.003 54.334 55.300 0.063 0.000 0.912 209 M CB 2.279 34.909 32.600 0.049 0.000 1.744 209 M HN 0.734 nan 8.290 nan 0.000 0.494 210 K N 2.708 123.150 120.400 0.070 0.000 2.234 210 K HA 0.623 4.943 4.320 0.001 0.000 0.282 210 K C -1.130 175.496 176.600 0.043 0.000 1.039 210 K CA -0.578 55.747 56.287 0.063 0.000 0.928 210 K CB 1.078 33.623 32.500 0.075 0.000 1.039 210 K HN 0.702 nan 8.250 nan 0.000 0.470 211 V N 0.698 120.630 119.914 0.031 0.000 2.735 211 V HA 0.872 4.992 4.120 0.001 0.000 0.310 211 V C 0.106 176.209 176.094 0.015 0.000 1.061 211 V CA 0.080 62.392 62.300 0.020 0.000 0.913 211 V CB 0.702 32.532 31.823 0.013 0.000 1.005 211 V HN 1.103 nan 8.190 nan 0.000 0.428 212 G N 2.305 111.113 108.800 0.014 0.000 2.795 212 G HA2 0.354 4.314 3.960 0.001 0.000 0.664 212 G HA3 0.354 4.314 3.960 0.001 0.000 0.664 212 G C 0.157 175.065 174.900 0.013 0.000 1.381 212 G CA -0.091 45.018 45.100 0.014 0.000 0.853 212 G HN 2.069 nan 8.290 nan 0.000 0.545 213 G N -0.446 108.362 108.800 0.014 0.000 2.528 213 G HA2 0.539 4.500 3.960 0.001 0.000 0.289 213 G HA3 0.539 4.500 3.960 0.001 0.000 0.289 213 G C 0.124 175.021 174.900 -0.005 0.000 1.192 213 G CA -0.211 44.892 45.100 0.004 0.000 0.921 213 G HN 0.841 nan 8.290 nan 0.000 0.512 214 N N -0.706 117.975 118.700 -0.031 0.000 2.479 214 N HA 0.073 4.814 4.740 0.001 0.000 0.257 214 N C 1.106 176.575 175.510 -0.069 0.000 1.232 214 N CA -0.561 52.445 53.050 -0.073 0.000 0.920 214 N CB 1.405 39.829 38.487 -0.105 0.000 1.105 214 N HN 0.138 nan 8.380 nan 0.000 0.444 215 L N 0.603 121.740 121.223 -0.143 0.000 2.395 215 L HA 0.058 4.398 4.340 0.001 0.000 0.218 215 L C 0.484 177.243 176.870 -0.185 0.000 1.130 215 L CA 1.170 55.926 54.840 -0.139 0.000 0.826 215 L CB -0.759 41.047 42.059 -0.422 0.000 0.941 215 L HN 0.673 nan 8.230 nan 0.000 0.451 216 D N -4.034 116.197 120.400 -0.281 0.000 2.692 216 D HA 0.364 5.004 4.640 0.001 0.000 0.303 216 D C -0.906 175.268 176.300 -0.210 0.000 1.278 216 D CA -0.673 53.184 54.000 -0.237 0.000 0.852 216 D CB 1.004 41.567 40.800 -0.395 0.000 1.375 216 D HN -0.258 nan 8.370 nan 0.000 0.453 217 S N -0.807 114.789 115.700 -0.173 0.000 2.647 217 S HA 0.706 5.176 4.470 0.001 0.000 0.300 217 S C -0.512 173.975 174.600 -0.189 0.000 1.129 217 S CA -0.918 57.179 58.200 -0.171 0.000 1.029 217 S CB 1.325 64.452 63.200 -0.122 0.000 1.007 217 S HN 0.656 nan 8.310 nan 0.000 0.484 218 K N 0.993 121.249 120.400 -0.239 0.000 2.395 218 K HA 0.860 5.180 4.320 0.001 0.000 0.272 218 K C -0.494 175.906 176.600 -0.333 0.000 0.984 218 K CA -1.269 54.863 56.287 -0.258 0.000 0.816 218 K CB 0.787 33.131 32.500 -0.260 0.000 1.504 218 K HN 0.638 nan 8.250 nan 0.000 0.375 219 G N -0.433 108.146 108.800 -0.369 0.000 2.684 219 G HA2 0.559 4.519 3.960 0.001 0.000 0.290 219 G HA3 0.559 4.519 3.960 0.001 0.000 0.290 219 G C -2.043 172.583 174.900 -0.457 0.000 1.425 219 G CA -0.642 44.176 45.100 -0.471 0.000 0.822 219 G HN 0.285 nan 8.290 nan 0.000 0.482 220 Y N -0.362 119.603 120.300 -0.559 0.000 2.361 220 Y HA 0.710 5.260 4.550 0.000 0.000 0.332 220 Y C 0.879 176.357 175.900 -0.703 0.000 1.101 220 Y CA -0.944 56.745 58.100 -0.686 0.000 1.137 220 Y CB 2.048 39.895 38.460 -1.023 0.000 1.207 220 Y HN 0.730 nan 8.280 nan 0.000 0.463 221 G N 2.054 110.822 108.800 -0.052 0.000 2.574 221 G HA2 0.636 4.596 3.960 0.001 0.000 0.299 221 G HA3 0.636 4.596 3.960 0.001 0.000 0.299 221 G C -1.326 173.934 174.900 0.600 0.000 1.298 221 G CA -0.963 44.306 45.100 0.282 0.000 0.952 221 G HN 0.561 nan 8.290 nan 0.000 0.477 222 I N 1.319 122.210 120.570 0.534 0.000 2.416 222 I HA 0.413 4.584 4.170 0.001 0.000 0.288 222 I C 0.797 177.024 176.117 0.183 0.000 1.051 222 I CA -0.175 61.320 61.300 0.324 0.000 1.375 222 I CB 1.454 39.569 38.000 0.192 0.000 1.407 222 I HN 0.502 nan 8.210 nan 0.000 0.516 223 A N 5.021 127.851 122.820 0.016 0.000 2.324 223 A HA 0.830 5.150 4.320 0.001 0.000 0.330 223 A C -0.132 177.323 177.584 -0.215 0.000 1.165 223 A CA -0.400 51.474 52.037 -0.271 0.000 0.813 223 A CB 1.048 19.721 19.000 -0.544 0.000 1.197 223 A HN 0.717 nan 8.150 nan 0.000 0.484 224 T N 0.186 114.590 114.554 -0.250 0.000 2.903 224 T HA 0.776 5.127 4.350 0.001 0.000 0.299 224 T C -3.148 171.418 174.700 -0.225 0.000 1.093 224 T CA -1.980 60.005 62.100 -0.191 0.000 1.002 224 T CB 1.826 70.616 68.868 -0.130 0.000 1.127 224 T HN 0.435 nan 8.240 nan 0.000 0.488 225 P HA 0.214 nan 4.420 nan 0.000 0.269 225 P C -0.459 176.740 177.300 -0.169 0.000 1.215 225 P CA -0.484 62.496 63.100 -0.199 0.000 0.780 225 P CB 0.521 32.123 31.700 -0.163 0.000 0.898 226 K N 1.415 121.712 120.400 -0.172 0.000 2.484 226 K HA 0.251 4.571 4.320 0.001 0.000 0.280 226 K C 1.293 177.835 176.600 -0.096 0.000 1.013 226 K CA 1.596 57.804 56.287 -0.131 0.000 1.029 226 K CB -1.189 31.235 32.500 -0.126 0.000 0.902 226 K HN 0.798 nan 8.250 nan 0.000 0.481 227 G N 2.265 111.020 108.800 -0.076 0.000 2.198 227 G HA2 -0.275 3.686 3.960 0.001 0.000 0.257 227 G HA3 -0.275 3.686 3.960 0.001 0.000 0.257 227 G C 0.054 174.919 174.900 -0.059 0.000 1.042 227 G CA 0.476 45.542 45.100 -0.057 0.000 0.791 227 G HN 0.694 nan 8.290 nan 0.000 0.502 228 S N -0.646 115.013 115.700 -0.069 0.000 2.601 228 S HA 0.621 5.091 4.470 0.001 0.000 0.271 228 S C 1.813 176.381 174.600 -0.053 0.000 1.305 228 S CA 0.715 58.873 58.200 -0.070 0.000 1.022 228 S CB 1.109 64.255 63.200 -0.090 0.000 0.940 228 S HN 1.424 nan 8.310 nan 0.000 0.525 229 S N 3.817 119.486 115.700 -0.052 0.000 2.562 229 S HA 0.112 4.582 4.470 0.001 0.000 0.221 229 S C 1.391 175.973 174.600 -0.030 0.000 0.975 229 S CA 0.128 58.307 58.200 -0.035 0.000 0.918 229 S CB -0.460 62.721 63.200 -0.032 0.000 0.772 229 S HN 0.700 nan 8.310 nan 0.000 0.531 230 L N 0.840 122.033 121.223 -0.050 0.000 2.416 230 L HA 0.298 4.638 4.340 0.001 0.000 0.216 230 L C 2.790 179.654 176.870 -0.010 0.000 1.098 230 L CA 0.450 55.267 54.840 -0.038 0.000 0.840 230 L CB -1.070 40.926 42.059 -0.106 0.000 0.981 230 L HN 0.445 nan 8.230 nan 0.000 0.462 231 G N 1.409 110.193 108.800 -0.026 0.000 2.631 231 G HA2 -0.450 3.510 3.960 0.001 0.000 0.219 231 G HA3 -0.450 3.510 3.960 0.001 0.000 0.219 231 G C 1.277 176.183 174.900 0.011 0.000 1.214 231 G CA 1.670 46.761 45.100 -0.014 0.000 0.785 231 G HN 0.434 nan 8.290 nan 0.000 0.596 232 N N 1.263 119.969 118.700 0.010 0.000 2.036 232 N HA -0.066 4.674 4.740 0.001 0.000 0.195 232 N C 2.403 177.931 175.510 0.031 0.000 1.037 232 N CA 2.573 55.634 53.050 0.019 0.000 0.855 232 N CB -0.601 37.894 38.487 0.014 0.000 1.033 232 N HN 0.342 nan 8.380 nan 0.000 0.423 233 A N 0.053 122.896 122.820 0.040 0.000 1.883 233 A HA -0.093 4.228 4.320 0.001 0.000 0.217 233 A C 2.509 180.132 177.584 0.064 0.000 1.186 233 A CA 1.932 54.003 52.037 0.056 0.000 0.624 233 A CB -1.087 17.961 19.000 0.080 0.000 0.822 233 A HN 0.216 nan 8.150 nan 0.000 0.444 234 V N 0.948 120.907 119.914 0.075 0.000 2.332 234 V HA -0.308 3.812 4.120 0.001 0.000 0.248 234 V C 2.450 178.583 176.094 0.065 0.000 1.055 234 V CA 2.433 64.781 62.300 0.081 0.000 1.038 234 V CB -1.249 30.622 31.823 0.079 0.000 0.651 234 V HN 0.773 nan 8.190 nan 0.000 0.450 235 N N 0.358 119.093 118.700 0.059 0.000 2.069 235 N HA -0.169 4.571 4.740 0.001 0.000 0.191 235 N C 1.653 177.189 175.510 0.044 0.000 1.031 235 N CA 1.790 54.876 53.050 0.061 0.000 0.852 235 N CB -0.316 38.201 38.487 0.051 0.000 1.018 235 N HN 0.463 nan 8.380 nan 0.000 0.423 236 L N -0.460 120.781 121.223 0.030 0.000 2.141 236 L HA -0.017 4.324 4.340 0.001 0.000 0.209 236 L C 2.425 179.291 176.870 -0.007 0.000 1.094 236 L CA 0.988 55.836 54.840 0.013 0.000 0.763 236 L CB -0.605 41.461 42.059 0.011 0.000 0.908 236 L HN 0.246 nan 8.230 nan 0.000 0.437 237 A N -0.111 122.706 122.820 -0.004 0.000 1.902 237 A HA -0.144 4.176 4.320 0.001 0.000 0.217 237 A C 2.346 179.901 177.584 -0.048 0.000 1.181 237 A CA 1.689 53.698 52.037 -0.047 0.000 0.623 237 A CB -0.770 18.226 19.000 -0.007 0.000 0.818 237 A HN 0.177 nan 8.150 nan 0.000 0.443 238 V N 0.243 120.164 119.914 0.013 0.000 2.295 238 V HA -0.279 3.841 4.120 0.001 0.000 0.246 238 V C 2.590 178.708 176.094 0.039 0.000 1.049 238 V CA 2.032 64.362 62.300 0.050 0.000 1.024 238 V CB -0.824 31.073 31.823 0.124 0.000 0.648 238 V HN 0.574 nan 8.190 nan 0.000 0.447 239 L N -0.247 120.992 121.223 0.028 0.000 2.012 239 L HA -0.247 4.093 4.340 0.001 0.000 0.210 239 L C 2.616 179.479 176.870 -0.011 0.000 1.073 239 L CA 2.156 57.006 54.840 0.016 0.000 0.748 239 L CB -0.702 41.364 42.059 0.011 0.000 0.891 239 L HN 0.320 nan 8.230 nan 0.000 0.431 240 K N 0.656 121.028 120.400 -0.046 0.000 2.032 240 K HA -0.202 4.119 4.320 0.001 0.000 0.209 240 K C 2.159 178.704 176.600 -0.091 0.000 1.048 240 K CA 1.462 57.698 56.287 -0.085 0.000 0.927 240 K CB -0.141 32.267 32.500 -0.154 0.000 0.712 240 K HN 0.218 nan 8.250 nan 0.000 0.441 241 L N 0.858 122.020 121.223 -0.101 0.000 2.083 241 L HA -0.205 4.135 4.340 0.001 0.000 0.209 241 L C 2.379 179.245 176.870 -0.006 0.000 1.083 241 L CA 1.299 56.099 54.840 -0.068 0.000 0.752 241 L CB -0.599 41.426 42.059 -0.056 0.000 0.899 241 L HN 0.344 nan 8.230 nan 0.000 0.433 242 N N 0.438 119.150 118.700 0.020 0.000 2.142 242 N HA -0.197 4.543 4.740 0.001 0.000 0.186 242 N C 1.727 177.251 175.510 0.024 0.000 1.023 242 N CA 1.400 54.477 53.050 0.045 0.000 0.852 242 N CB 0.057 38.580 38.487 0.059 0.000 0.998 242 N HN 0.282 nan 8.380 nan 0.000 0.424 243 E N -0.801 119.403 120.200 0.007 0.000 2.268 243 E HA -0.129 4.221 4.350 0.001 0.000 0.195 243 E C 1.419 178.019 176.600 0.000 0.000 0.995 243 E CA 0.522 56.923 56.400 0.002 0.000 0.836 243 E CB 0.048 29.745 29.700 -0.005 0.000 0.763 243 E HN 0.367 nan 8.360 nan 0.000 0.491 244 Q N -0.899 118.898 119.800 -0.005 0.000 2.432 244 Q HA 0.044 4.384 4.340 0.001 0.000 0.205 244 Q C 1.156 177.164 176.000 0.012 0.000 0.945 244 Q CA 0.888 56.690 55.803 -0.001 0.000 0.924 244 Q CB 0.653 29.384 28.738 -0.012 0.000 1.016 244 Q HN 0.377 nan 8.270 nan 0.000 0.503 245 G N -0.369 108.442 108.800 0.019 0.000 2.175 245 G HA2 -0.323 3.637 3.960 0.001 0.000 0.244 245 G HA3 -0.323 3.637 3.960 0.001 0.000 0.244 245 G C 0.637 175.561 174.900 0.040 0.000 0.982 245 G CA 0.408 45.526 45.100 0.031 0.000 0.641 245 G HN 0.359 nan 8.290 nan 0.000 0.527 246 L N 0.933 122.175 121.223 0.032 0.000 2.012 246 L HA 0.122 4.462 4.340 0.001 0.000 0.210 246 L C 2.776 179.671 176.870 0.042 0.000 1.073 246 L CA 2.726 57.584 54.840 0.029 0.000 0.748 246 L CB -0.463 41.603 42.059 0.013 0.000 0.891 246 L HN 0.406 nan 8.230 nan 0.000 0.431 247 L N -0.630 120.632 121.223 0.066 0.000 2.042 247 L HA -0.232 4.108 4.340 0.001 0.000 0.210 247 L C 2.292 179.273 176.870 0.184 0.000 1.076 247 L CA 1.528 56.452 54.840 0.140 0.000 0.749 247 L CB -1.026 41.154 42.059 0.202 0.000 0.893 247 L HN 0.366 nan 8.230 nan 0.000 0.432 248 D N 0.054 120.529 120.400 0.126 0.000 2.144 248 D HA -0.177 4.463 4.640 0.001 0.000 0.200 248 D C 2.102 178.480 176.300 0.129 0.000 0.978 248 D CA 1.034 55.104 54.000 0.117 0.000 0.833 248 D CB 0.026 40.871 40.800 0.075 0.000 0.961 248 D HN 0.273 nan 8.370 nan 0.000 0.470 249 K N 0.884 121.345 120.400 0.101 0.000 2.032 249 K HA -0.119 4.202 4.320 0.001 0.000 0.209 249 K C 2.330 179.007 176.600 0.129 0.000 1.048 249 K CA 0.841 57.182 56.287 0.090 0.000 0.927 249 K CB -0.148 32.386 32.500 0.056 0.000 0.712 249 K HN 0.071 nan 8.250 nan 0.000 0.441 250 L N 0.694 122.004 121.223 0.145 0.000 2.083 250 L HA -0.181 4.160 4.340 0.001 0.000 0.209 250 L C 2.563 179.746 176.870 0.523 0.000 1.083 250 L CA 1.125 56.108 54.840 0.239 0.000 0.752 250 L CB -0.428 41.593 42.059 -0.062 0.000 0.899 250 L HN 0.188 nan 8.230 nan 0.000 0.433 251 K N 0.722 121.404 120.400 0.471 0.000 2.026 251 K HA -0.148 4.172 4.320 0.001 0.000 0.208 251 K C 1.849 178.689 176.600 0.400 0.000 1.048 251 K CA 1.514 58.032 56.287 0.384 0.000 0.929 251 K CB -0.173 32.386 32.500 0.098 0.000 0.713 251 K HN 0.213 nan 8.250 nan 0.000 0.439 252 N N 0.747 119.632 118.700 0.308 0.000 2.188 252 N HA -0.159 4.581 4.740 0.001 0.000 0.184 252 N C 1.580 177.240 175.510 0.250 0.000 1.018 252 N CA 1.121 54.364 53.050 0.321 0.000 0.858 252 N CB -0.187 38.432 38.487 0.221 0.000 0.989 252 N HN 0.343 nan 8.380 nan 0.000 0.426 253 K N 0.120 120.609 120.400 0.148 0.000 2.026 253 K HA -0.139 4.181 4.320 0.001 0.000 0.208 253 K C 1.369 177.856 176.600 -0.188 0.000 1.048 253 K CA 1.298 57.527 56.287 -0.096 0.000 0.929 253 K CB -0.118 32.219 32.500 -0.272 0.000 0.713 253 K HN 0.177 nan 8.250 nan 0.000 0.439 254 W N -1.134 120.326 121.300 0.267 0.000 3.077 254 W HA 0.105 4.765 4.660 0.000 0.000 0.266 254 W C 1.814 178.377 176.519 0.073 0.000 1.300 254 W CA -0.711 56.728 57.345 0.155 0.000 1.586 254 W CB 0.128 29.650 29.460 0.103 0.000 1.103 254 W HN 0.181 nan 8.180 nan 0.000 0.652 255 W N -2.109 119.241 121.300 0.083 0.000 2.728 255 W HA -0.003 4.657 4.660 0.001 0.000 0.270 255 W C 1.196 177.430 176.519 -0.475 0.000 1.150 255 W CA 0.829 58.044 57.345 -0.218 0.000 1.518 255 W CB -0.479 28.616 29.460 -0.608 0.000 1.069 255 W HN -0.106 nan 8.180 nan 0.000 0.590 256 Y N -0.287 120.227 120.300 0.358 0.000 2.535 256 Y HA 0.062 4.612 4.550 0.000 0.000 0.264 256 Y C 1.893 177.859 175.900 0.110 0.000 1.087 256 Y CA 0.121 58.338 58.100 0.196 0.000 1.285 256 Y CB -0.833 37.730 38.460 0.171 0.000 1.200 256 Y HN -0.241 nan 8.280 nan 0.000 0.514 257 D N 0.806 121.323 120.400 0.196 0.000 2.219 257 D HA -0.073 4.568 4.640 0.001 0.000 0.205 257 D C 1.931 178.256 176.300 0.041 0.000 0.970 257 D CA 1.595 55.648 54.000 0.088 0.000 0.851 257 D CB 0.081 40.891 40.800 0.017 0.000 0.943 257 D HN 0.453 nan 8.370 nan 0.000 0.488 258 K N 0.865 121.290 120.400 0.041 0.000 2.358 258 K HA 0.348 4.668 4.320 0.001 0.000 0.197 258 K C 1.046 177.662 176.600 0.027 0.000 1.025 258 K CA 0.331 56.632 56.287 0.024 0.000 1.104 258 K CB -0.108 nan 32.500 nan 0.000 0.855 258 K HN 0.171 nan 8.250 nan 0.000 0.531 259 G N 1.733 110.561 108.800 0.047 0.000 2.380 259 G HA2 0.278 4.238 3.960 0.001 0.000 0.242 259 G HA3 0.278 4.238 3.960 0.001 0.000 0.242 259 G C 0.355 175.266 174.900 0.017 0.000 1.298 259 G CA 0.221 45.334 45.100 0.021 0.000 0.878 259 G HN 0.637 nan 8.290 nan 0.000 0.542 260 E N 0.442 120.632 120.200 -0.018 0.000 2.569 260 E HA 0.269 4.619 4.350 0.001 0.000 0.205 260 E C 0.052 176.651 176.600 -0.001 0.000 1.006 260 E CA -0.531 55.864 56.400 -0.007 0.000 0.985 260 E CB 0.059 29.747 29.700 -0.019 0.000 1.060 260 E HN 0.306 nan 8.360 nan 0.000 0.460 261 c N 0.000 118.607 118.600 0.011 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.340 56.329 0.019 0.000 1.963 261 c CB 0.000 42.518 42.510 0.013 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568