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 2al4_1_D 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 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.296 56.287 0.014 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.824 117.395 114.554 0.028 0.000 2.829 5 T HA 0.434 4.784 4.350 -0.000 0.000 0.293 5 T C 0.178 174.891 174.700 0.021 0.000 0.970 5 T CA 0.134 62.263 62.100 0.047 0.000 1.168 5 T CB 0.714 69.600 68.868 0.030 0.000 0.911 5 T HN 0.351 nan 8.240 nan 0.000 0.535 6 V N 5.574 125.507 119.914 0.032 0.000 2.470 6 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 6 V C 0.539 176.639 176.094 0.010 0.000 1.040 6 V CA -0.516 61.736 62.300 -0.080 0.000 1.008 6 V CB 1.003 32.601 31.823 -0.375 0.000 0.990 6 V HN 0.647 nan 8.190 nan 0.000 0.477 7 V N 6.779 126.676 119.914 -0.029 0.000 2.427 7 V HA 0.197 4.317 4.120 -0.000 0.000 0.268 7 V C 0.176 176.262 176.094 -0.012 0.000 1.046 7 V CA -0.192 62.108 62.300 -0.001 0.000 0.970 7 V CB 1.339 33.151 31.823 -0.018 0.000 1.001 7 V HN 0.610 nan 8.190 nan 0.000 0.476 8 V N 4.483 124.418 119.914 0.035 0.000 2.370 8 V HA 0.359 4.479 4.120 -0.000 0.000 0.283 8 V C 0.404 176.480 176.094 -0.029 0.000 1.023 8 V CA -0.258 62.048 62.300 0.009 0.000 0.857 8 V CB 1.767 33.636 31.823 0.077 0.000 0.985 8 V HN 0.907 nan 8.190 nan 0.000 0.443 9 T N 3.770 118.287 114.554 -0.061 0.000 2.837 9 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 9 T C -0.230 174.405 174.700 -0.109 0.000 0.984 9 T CA 0.069 62.119 62.100 -0.083 0.000 1.049 9 T CB 1.290 70.111 68.868 -0.079 0.000 0.947 9 T HN 0.917 nan 8.240 nan 0.000 0.472 10 T N 3.524 117.990 114.554 -0.147 0.000 2.681 10 T HA 0.699 5.049 4.350 -0.000 0.000 0.296 10 T C -1.667 172.900 174.700 -0.222 0.000 1.157 10 T CA -0.676 61.316 62.100 -0.179 0.000 1.025 10 T CB 1.176 69.935 68.868 -0.182 0.000 1.441 10 T HN 0.675 nan 8.240 nan 0.000 0.504 11 I N 1.366 121.787 120.570 -0.248 0.000 2.647 11 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 11 I C -1.099 174.903 176.117 -0.191 0.000 1.078 11 I CA -1.281 59.859 61.300 -0.267 0.000 1.048 11 I CB 1.741 39.465 38.000 -0.460 0.000 1.239 11 I HN 0.570 nan 8.210 nan 0.000 0.421 12 L N 6.118 127.255 121.223 -0.143 0.000 2.462 12 L HA 0.263 4.603 4.340 -0.000 0.000 0.283 12 L C -0.643 176.209 176.870 -0.031 0.000 1.166 12 L CA 0.332 55.124 54.840 -0.080 0.000 0.964 12 L CB -0.280 41.750 42.059 -0.049 0.000 1.294 12 L HN 0.475 nan 8.230 nan 0.000 0.449 13 E N 1.889 122.091 120.200 0.003 0.000 2.281 13 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 13 E C -0.998 175.653 176.600 0.085 0.000 0.893 13 E CA -0.378 56.081 56.400 0.099 0.000 0.798 13 E CB 1.512 31.308 29.700 0.161 0.000 1.245 13 E HN 0.301 nan 8.360 nan 0.000 0.410 14 S N 5.665 121.343 115.700 -0.037 0.000 2.564 14 S HA 0.271 4.741 4.470 -0.000 0.000 0.278 14 S C -1.888 172.198 174.600 -0.856 0.000 1.333 14 S CA -0.835 57.159 58.200 -0.345 0.000 1.048 14 S CB 0.956 64.051 63.200 -0.176 0.000 0.900 14 S HN 0.516 nan 8.310 nan 0.000 0.505 15 P HA 0.201 nan 4.420 nan 0.000 0.259 15 P C -0.132 176.642 177.300 -0.877 0.000 1.530 15 P CA -0.076 62.337 63.100 -1.145 0.000 1.022 15 P CB -0.044 30.840 31.700 -1.360 0.000 1.514 16 Y N 0.035 120.082 120.300 -0.423 0.000 2.153 16 Y HA 0.013 4.563 4.550 -0.000 0.000 0.289 16 Y C 1.412 177.142 175.900 -0.283 0.000 1.127 16 Y CA 0.963 58.922 58.100 -0.235 0.000 1.131 16 Y CB -0.280 38.118 38.460 -0.103 0.000 0.995 16 Y HN -0.244 nan 8.280 nan 0.000 0.505 17 V N 1.257 121.118 119.914 -0.088 0.000 2.612 17 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 17 V C -0.652 175.386 176.094 -0.094 0.000 1.059 17 V CA -0.962 61.261 62.300 -0.128 0.000 0.886 17 V CB 1.733 33.470 31.823 -0.144 0.000 1.007 17 V HN 0.097 nan 8.190 nan 0.000 0.426 18 M N 4.520 124.086 119.600 -0.057 0.000 2.593 18 M HA 0.654 5.134 4.480 -0.000 0.000 0.290 18 M C -0.998 175.353 176.300 0.085 0.000 1.244 18 M CA -0.803 54.498 55.300 0.002 0.000 0.857 18 M CB 2.462 35.049 32.600 -0.022 0.000 1.738 18 M HN 0.334 nan 8.290 nan 0.000 0.461 19 M N 1.828 121.457 119.600 0.050 0.000 2.200 19 M HA 0.315 4.795 4.480 -0.000 0.000 0.355 19 M C -0.241 176.093 176.300 0.055 0.000 1.283 19 M CA 0.128 55.413 55.300 -0.025 0.000 1.124 19 M CB 0.055 32.516 32.600 -0.232 0.000 1.625 19 M HN 0.528 nan 8.290 nan 0.000 0.463 20 K N 2.035 122.480 120.400 0.074 0.000 2.355 20 K HA 0.129 4.449 4.320 -0.000 0.000 0.270 20 K C 1.400 178.100 176.600 0.167 0.000 1.003 20 K CA 0.188 56.545 56.287 0.117 0.000 0.957 20 K CB 0.514 33.068 32.500 0.090 0.000 0.939 20 K HN 0.710 nan 8.250 nan 0.000 0.482 21 K N 2.207 122.679 120.400 0.120 0.000 2.113 21 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 21 K C 1.043 177.674 176.600 0.053 0.000 1.047 21 K CA 2.219 58.565 56.287 0.099 0.000 0.928 21 K CB -0.872 nan 32.500 nan 0.000 0.716 21 K HN 0.854 nan 8.250 nan 0.000 0.446 22 N N 0.336 119.052 118.700 0.026 0.000 2.380 22 N HA 0.018 4.758 4.740 -0.000 0.000 0.255 22 N C 0.906 176.368 175.510 -0.080 0.000 1.158 22 N CA 0.482 53.503 53.050 -0.049 0.000 0.878 22 N CB -0.519 37.952 38.487 -0.026 0.000 1.138 22 N HN 0.777 nan 8.380 nan 0.000 0.509 23 H N -1.029 118.012 119.070 -0.048 0.000 2.422 23 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 23 H C 1.845 177.122 175.328 -0.085 0.000 1.098 23 H CA 2.033 58.025 56.048 -0.093 0.000 1.315 23 H CB -0.526 29.157 29.762 -0.132 0.000 1.382 23 H HN 0.344 nan 8.280 nan 0.000 0.523 24 E N 1.642 121.479 120.200 -0.606 0.000 2.209 24 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 24 E C 1.880 178.391 176.600 -0.149 0.000 0.993 24 E CA 1.611 57.805 56.400 -0.343 0.000 0.819 24 E CB -0.461 29.024 29.700 -0.360 0.000 0.745 24 E HN 0.540 nan 8.360 nan 0.000 0.477 25 M N -0.467 119.058 119.600 -0.125 0.000 2.383 25 M HA 0.391 4.871 4.480 -0.000 0.000 0.247 25 M C 0.036 176.306 176.300 -0.050 0.000 1.117 25 M CA 0.104 55.361 55.300 -0.072 0.000 0.995 25 M CB -0.291 32.272 32.600 -0.062 0.000 1.480 25 M HN 0.181 nan 8.290 nan 0.000 0.485 26 L N -0.366 120.827 121.223 -0.050 0.000 2.286 26 L HA 0.554 4.894 4.340 -0.000 0.000 0.265 26 L C 0.193 177.035 176.870 -0.046 0.000 1.012 26 L CA -0.855 53.961 54.840 -0.041 0.000 0.818 26 L CB 1.600 43.636 42.059 -0.039 0.000 1.337 26 L HN -0.045 nan 8.230 nan 0.000 0.438 27 E N 0.046 120.218 120.200 -0.046 0.000 2.277 27 E HA 0.489 4.839 4.350 -0.000 0.000 0.266 27 E C 0.177 176.746 176.600 -0.052 0.000 0.901 27 E CA 0.055 56.428 56.400 -0.044 0.000 0.782 27 E CB 1.975 31.657 29.700 -0.030 0.000 1.228 27 E HN 0.734 nan 8.360 nan 0.000 0.424 28 G N 3.118 111.894 108.800 -0.040 0.000 2.652 28 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.318 28 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.318 28 G C 0.830 175.731 174.900 0.002 0.000 1.295 28 G CA 0.659 45.751 45.100 -0.014 0.000 0.999 28 G HN 0.576 nan 8.290 nan 0.000 0.548 29 N N 1.511 120.225 118.700 0.024 0.000 2.364 29 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 29 N C 1.879 177.438 175.510 0.081 0.000 1.022 29 N CA 1.422 54.541 53.050 0.114 0.000 0.883 29 N CB -0.228 38.257 38.487 -0.004 0.000 0.965 29 N HN 0.595 nan 8.380 nan 0.000 0.438 30 E N 0.694 120.889 120.200 -0.009 0.000 2.409 30 E HA -0.058 4.292 4.350 -0.000 0.000 0.198 30 E C 1.539 178.091 176.600 -0.079 0.000 1.024 30 E CA 0.271 56.661 56.400 -0.017 0.000 0.861 30 E CB -0.050 29.638 29.700 -0.020 0.000 0.788 30 E HN 0.448 nan 8.360 nan 0.000 0.521 31 R N -0.366 119.984 120.500 -0.250 0.000 2.235 31 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 31 R C 0.205 176.205 176.300 -0.500 0.000 1.059 31 R CA 0.601 56.443 56.100 -0.429 0.000 0.997 31 R CB 0.090 29.951 30.300 -0.731 0.000 0.884 31 R HN 0.107 nan 8.270 nan 0.000 0.462 32 Y N 0.421 120.734 120.300 0.020 0.000 2.528 32 Y HA 0.329 4.879 4.550 0.000 0.000 0.335 32 Y C 0.089 175.994 175.900 0.009 0.000 1.093 32 Y CA -1.517 56.580 58.100 -0.005 0.000 1.134 32 Y CB 1.283 39.729 38.460 -0.024 0.000 1.253 32 Y HN -0.015 nan 8.280 nan 0.000 0.478 33 E N -0.006 120.278 120.200 0.141 0.000 2.413 33 E HA 0.828 5.178 4.350 -0.000 0.000 0.277 33 E C -0.740 175.696 176.600 -0.273 0.000 0.958 33 E CA -1.233 55.197 56.400 0.051 0.000 0.779 33 E CB 2.635 32.452 29.700 0.195 0.000 1.278 33 E HN 0.932 nan 8.360 nan 0.000 0.456 34 G N 0.174 108.524 108.800 -0.750 0.000 2.369 34 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.307 34 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.307 34 G C -0.634 173.457 174.900 -1.348 0.000 1.327 34 G CA -0.326 43.822 45.100 -1.586 0.000 0.963 34 G HN 0.609 nan 8.290 nan 0.000 0.590 35 Y N -0.058 119.366 120.300 -1.460 0.000 2.128 35 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 35 Y C 2.954 178.745 175.900 -0.181 0.000 1.154 35 Y CA 3.107 60.872 58.100 -0.559 0.000 1.149 35 Y CB -0.411 38.010 38.460 -0.066 0.000 0.976 35 Y HN 0.547 nan 8.280 nan 0.000 0.505 36 C N -0.993 118.375 119.300 0.113 0.000 2.448 36 C HA -0.046 4.414 4.460 -0.000 0.000 0.280 36 C C 2.743 177.675 174.990 -0.097 0.000 1.398 36 C CA 0.758 59.800 59.018 0.040 0.000 1.774 36 C CB -1.135 26.668 27.740 0.105 0.000 1.888 36 C HN 0.502 nan 8.230 nan 0.000 0.519 37 V N 1.043 120.887 119.914 -0.116 0.000 2.379 37 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 37 V C 2.084 178.161 176.094 -0.028 0.000 1.044 37 V CA 2.074 64.349 62.300 -0.042 0.000 1.036 37 V CB -0.595 31.221 31.823 -0.010 0.000 0.664 37 V HN 0.422 nan 8.190 nan 0.000 0.453 38 D N -0.033 120.332 120.400 -0.059 0.000 2.117 38 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 38 D C 1.916 178.144 176.300 -0.119 0.000 0.982 38 D CA 1.001 54.991 54.000 -0.016 0.000 0.828 38 D CB -0.238 40.609 40.800 0.079 0.000 0.967 38 D HN 0.320 nan 8.370 nan 0.000 0.464 39 L N 0.810 121.887 121.223 -0.244 0.000 2.056 39 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 39 L C 2.076 178.805 176.870 -0.235 0.000 1.078 39 L CA 1.542 56.210 54.840 -0.287 0.000 0.749 39 L CB -0.802 41.003 42.059 -0.423 0.000 0.901 39 L HN -0.033 nan 8.230 nan 0.000 0.433 40 A N -0.350 122.333 122.820 -0.228 0.000 1.908 40 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 40 A C 2.468 179.782 177.584 -0.451 0.000 1.181 40 A CA 1.960 53.800 52.037 -0.327 0.000 0.627 40 A CB -1.219 17.609 19.000 -0.286 0.000 0.818 40 A HN 0.568 nan 8.150 nan 0.000 0.445 41 A N -0.648 122.043 122.820 -0.214 0.000 1.902 41 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 41 A C 2.001 179.511 177.584 -0.124 0.000 1.181 41 A CA 1.763 53.755 52.037 -0.075 0.000 0.623 41 A CB -0.415 18.634 19.000 0.080 0.000 0.818 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 E N -0.157 119.984 120.200 -0.098 0.000 2.047 42 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 42 E C 2.086 178.677 176.600 -0.016 0.000 0.987 42 E CA 0.802 57.195 56.400 -0.012 0.000 0.799 42 E CB -0.348 29.355 29.700 0.005 0.000 0.752 42 E HN 0.533 nan 8.360 nan 0.000 0.449 43 I N 1.198 121.683 120.570 -0.142 0.000 2.208 43 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 43 I C 2.407 178.303 176.117 -0.368 0.000 1.097 43 I CA 1.129 62.335 61.300 -0.156 0.000 1.363 43 I CB -1.393 36.530 38.000 -0.129 0.000 1.051 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 A N 0.719 123.153 122.820 -0.643 0.000 1.902 44 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 44 A C 2.368 179.528 177.584 -0.707 0.000 1.181 44 A CA 1.432 52.727 52.037 -1.237 0.000 0.623 44 A CB -0.453 18.024 19.000 -0.872 0.000 0.818 44 A HN 0.348 nan 8.150 nan 0.000 0.443 45 K N -1.067 119.117 120.400 -0.359 0.000 2.057 45 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 45 K C 1.929 178.345 176.600 -0.307 0.000 1.049 45 K CA 1.478 57.599 56.287 -0.277 0.000 0.931 45 K CB -0.360 31.992 32.500 -0.246 0.000 0.714 45 K HN 0.622 nan 8.250 nan 0.000 0.440 46 H N -0.705 118.251 119.070 -0.190 0.000 2.495 46 H HA -0.006 4.550 4.556 -0.000 0.000 0.287 46 H C 1.814 177.077 175.328 -0.108 0.000 1.033 46 H CA 0.892 56.867 56.048 -0.122 0.000 1.307 46 H CB 0.187 29.894 29.762 -0.092 0.000 1.401 46 H HN 0.238 nan 8.280 nan 0.000 0.555 47 C N -0.281 118.969 119.300 -0.083 0.000 2.799 47 C HA 0.279 4.739 4.460 -0.000 0.000 0.267 47 C C 1.581 176.572 174.990 0.002 0.000 1.257 47 C CA 0.491 59.509 59.018 0.001 0.000 1.702 47 C CB -0.375 27.447 27.740 0.135 0.000 1.934 47 C HN 0.768 nan 8.230 nan 0.000 0.594 48 G N 1.918 110.635 108.800 -0.139 0.000 2.272 48 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.280 48 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.280 48 G C -0.353 174.580 174.900 0.055 0.000 1.067 48 G CA 0.543 45.608 45.100 -0.058 0.000 0.902 48 G HN 0.759 nan 8.290 nan 0.000 0.500 49 F N -2.536 117.439 119.950 0.042 0.000 2.588 49 F HA 0.954 5.481 4.527 -0.000 0.000 0.314 49 F C -0.150 175.727 175.800 0.129 0.000 1.069 49 F CA -1.767 56.271 58.000 0.063 0.000 0.931 49 F CB 0.752 39.782 39.000 0.049 0.000 1.260 49 F HN 0.390 nan 8.300 nan 0.000 0.465 50 K N 1.186 121.841 120.400 0.424 0.000 2.098 50 K HA 0.743 5.063 4.320 -0.000 0.000 0.261 50 K C -1.622 175.273 176.600 0.490 0.000 0.987 50 K CA 0.008 56.490 56.287 0.325 0.000 0.916 50 K CB 0.714 33.296 32.500 0.137 0.000 1.039 50 K HN 1.096 nan 8.250 nan 0.000 0.455 51 Y N -1.866 118.558 120.300 0.207 0.000 2.655 51 Y HA 0.717 5.267 4.550 -0.000 0.000 0.336 51 Y C -0.571 175.388 175.900 0.098 0.000 1.154 51 Y CA -1.670 56.537 58.100 0.179 0.000 1.055 51 Y CB 1.774 40.408 38.460 0.289 0.000 1.295 51 Y HN 0.586 nan 8.280 nan 0.000 0.465 52 K N 2.754 123.218 120.400 0.106 0.000 2.578 52 K HA 0.515 4.835 4.320 -0.000 0.000 0.250 52 K C -1.884 174.791 176.600 0.124 0.000 0.955 52 K CA -0.533 55.767 56.287 0.021 0.000 0.825 52 K CB 1.206 33.715 32.500 0.015 0.000 1.151 52 K HN 0.904 nan 8.250 nan 0.000 0.432 53 L N 3.651 124.957 121.223 0.138 0.000 2.380 53 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 53 L C 0.281 177.156 176.870 0.008 0.000 1.138 53 L CA -0.040 54.852 54.840 0.087 0.000 0.832 53 L CB 1.110 43.203 42.059 0.058 0.000 1.124 53 L HN 0.783 nan 8.230 nan 0.000 0.454 54 T N 0.661 115.176 114.554 -0.065 0.000 2.916 54 T HA 0.533 4.883 4.350 -0.000 0.000 0.298 54 T C -0.487 174.131 174.700 -0.136 0.000 1.031 54 T CA -0.862 61.200 62.100 -0.064 0.000 0.993 54 T CB 1.606 70.462 68.868 -0.021 0.000 1.045 54 T HN 0.153 nan 8.240 nan 0.000 0.454 55 I N 3.399 123.888 120.570 -0.136 0.000 2.416 55 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 55 I C 1.161 177.221 176.117 -0.095 0.000 1.051 55 I CA -0.996 60.214 61.300 -0.151 0.000 1.375 55 I CB 1.066 38.992 38.000 -0.122 0.000 1.407 55 I HN 0.700 nan 8.210 nan 0.000 0.516 56 V N 7.910 127.758 119.914 -0.111 0.000 2.625 56 V HA -0.019 4.101 4.120 -0.000 0.000 0.305 56 V C 1.660 177.723 176.094 -0.053 0.000 1.055 56 V CA 1.012 63.264 62.300 -0.081 0.000 1.209 56 V CB 0.844 32.601 31.823 -0.109 0.000 0.877 56 V HN 1.045 nan 8.190 nan 0.000 0.489 57 G N 5.180 113.964 108.800 -0.026 0.000 2.476 57 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 57 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 57 G C 0.874 175.770 174.900 -0.008 0.000 1.164 57 G CA 0.981 46.074 45.100 -0.012 0.000 0.768 57 G HN 1.039 nan 8.290 nan 0.000 0.560 58 D N -0.548 119.851 120.400 -0.003 0.000 2.328 58 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 58 D C 1.677 177.976 176.300 -0.000 0.000 1.072 58 D CA 0.443 54.447 54.000 0.007 0.000 0.850 58 D CB -0.698 40.116 40.800 0.023 0.000 0.922 58 D HN 0.513 nan 8.370 nan 0.000 0.516 59 G N 0.314 109.097 108.800 -0.029 0.000 2.233 59 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.270 59 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.270 59 G C 0.072 174.939 174.900 -0.054 0.000 1.011 59 G CA 0.638 45.708 45.100 -0.051 0.000 0.762 59 G HN 0.503 nan 8.290 nan 0.000 0.511 60 K N -1.816 118.560 120.400 -0.041 0.000 2.221 60 K HA 0.609 4.929 4.320 -0.000 0.000 0.243 60 K C 0.625 177.195 176.600 -0.050 0.000 0.968 60 K CA -1.079 55.218 56.287 0.018 0.000 0.846 60 K CB 1.131 33.683 32.500 0.087 0.000 1.141 60 K HN -0.002 nan 8.250 nan 0.000 0.434 61 Y N 0.403 120.732 120.300 0.049 0.000 2.176 61 Y HA 0.099 4.649 4.550 -0.000 0.000 0.291 61 Y C 1.100 177.051 175.900 0.086 0.000 1.122 61 Y CA 1.085 59.212 58.100 0.044 0.000 1.128 61 Y CB 0.527 39.011 38.460 0.040 0.000 1.005 61 Y HN 0.782 nan 8.280 nan 0.000 0.509 62 G N -0.753 108.226 108.800 0.297 0.000 2.196 62 G HA2 0.492 4.452 3.960 -0.000 0.000 0.215 62 G HA3 0.492 4.452 3.960 -0.000 0.000 0.215 62 G C -1.776 173.356 174.900 0.388 0.000 1.640 62 G CA -0.443 44.849 45.100 0.321 0.000 0.946 62 G HN 0.439 nan 8.290 nan 0.000 0.710 63 A N 2.306 125.335 122.820 0.348 0.000 2.594 63 A HA 0.917 5.237 4.320 -0.000 0.000 0.295 63 A C -0.338 177.111 177.584 -0.226 0.000 1.071 63 A CA -0.780 51.327 52.037 0.117 0.000 0.685 63 A CB 1.787 20.810 19.000 0.038 0.000 1.285 63 A HN 1.147 nan 8.150 nan 0.000 0.405 64 R N 1.799 121.823 120.500 -0.794 0.000 2.207 64 R HA 0.216 4.556 4.340 -0.000 0.000 0.334 64 R C -0.879 175.134 176.300 -0.479 0.000 1.013 64 R CA -0.457 55.000 56.100 -1.072 0.000 0.858 64 R CB 0.582 29.875 30.300 -1.677 0.000 1.094 64 R HN 0.848 nan 8.270 nan 0.000 0.457 65 D N 3.489 123.709 120.400 -0.301 0.000 2.458 65 D HA -0.021 4.618 4.640 -0.000 0.000 0.243 65 D C -0.812 175.394 176.300 -0.156 0.000 1.146 65 D CA 0.214 54.114 54.000 -0.166 0.000 0.877 65 D CB 0.964 41.706 40.800 -0.097 0.000 1.176 65 D HN 0.620 nan 8.370 nan 0.000 0.461 66 A N 3.154 125.906 122.820 -0.114 0.000 2.395 66 A HA 0.532 4.852 4.320 -0.000 0.000 0.286 66 A C 0.937 178.485 177.584 -0.059 0.000 1.193 66 A CA 0.908 52.894 52.037 -0.086 0.000 0.852 66 A CB -0.153 18.811 19.000 -0.060 0.000 1.118 66 A HN 0.883 nan 8.150 nan 0.000 0.524 67 D N 0.821 121.189 120.400 -0.054 0.000 2.099 67 D HA -0.235 4.405 4.640 -0.000 0.000 0.258 67 D C 1.493 177.773 176.300 -0.034 0.000 0.640 67 D CA 1.366 55.344 54.000 -0.036 0.000 1.464 67 D CB -1.904 nan 40.800 nan 0.000 1.394 67 D HN 1.544 nan 8.370 nan 0.000 0.752 68 T N -2.774 111.756 114.554 -0.040 0.000 3.043 68 T HA 0.371 4.721 4.350 -0.000 0.000 0.263 68 T C 2.197 176.879 174.700 -0.029 0.000 1.094 68 T CA 3.400 65.482 62.100 -0.030 0.000 1.127 68 T CB 0.289 69.139 68.868 -0.030 0.000 0.905 68 T HN 2.289 nan 8.240 nan 0.000 0.490 69 K N 0.286 120.647 120.400 -0.066 0.000 3.274 69 K HA -0.149 4.171 4.320 -0.000 0.000 0.300 69 K C 0.275 176.835 176.600 -0.067 0.000 1.230 69 K CA 1.495 57.728 56.287 -0.091 0.000 0.884 69 K CB -2.937 29.546 32.500 -0.028 0.000 1.242 69 K HN 0.798 nan 8.250 nan 0.000 0.467 70 I N -0.429 120.122 120.570 -0.032 0.000 2.396 70 I HA 0.500 4.669 4.170 -0.000 0.000 0.292 70 I C 0.733 176.897 176.117 0.079 0.000 0.999 70 I CA -0.977 60.391 61.300 0.113 0.000 1.310 70 I CB 1.117 39.154 38.000 0.061 0.000 1.404 70 I HN 0.354 nan 8.210 nan 0.000 0.496 71 W N 5.834 127.298 121.300 0.274 0.000 2.365 71 W HA 0.231 4.891 4.660 -0.000 0.000 0.316 71 W C 0.362 177.005 176.519 0.207 0.000 1.164 71 W CA -0.154 57.296 57.345 0.175 0.000 1.204 71 W CB 0.736 30.231 29.460 0.059 0.000 1.213 71 W HN 0.513 nan 8.180 nan 0.000 0.539 72 N N 1.509 120.421 118.700 0.354 0.000 2.813 72 N HA 0.795 5.535 4.740 -0.000 0.000 0.320 72 N C 0.559 176.202 175.510 0.221 0.000 1.315 72 N CA 0.029 53.221 53.050 0.236 0.000 0.871 72 N CB -0.008 38.561 38.487 0.137 0.000 1.241 72 N HN 0.691 nan 8.380 nan 0.000 0.602 73 G N -0.761 108.121 108.800 0.136 0.000 2.601 73 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 73 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 73 G C 0.621 175.552 174.900 0.051 0.000 1.289 73 G CA 0.495 45.645 45.100 0.085 0.000 0.920 73 G HN 0.668 nan 8.290 nan 0.000 0.571 74 M N -0.537 119.062 119.600 -0.002 0.000 2.213 74 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 74 M C 2.773 179.044 176.300 -0.047 0.000 1.062 74 M CA 1.906 57.181 55.300 -0.042 0.000 1.105 74 M CB -0.507 32.045 32.600 -0.081 0.000 1.385 74 M HN 0.377 nan 8.290 nan 0.000 0.417 75 V N 0.289 120.190 119.914 -0.021 0.000 2.295 75 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 75 V C 2.599 178.597 176.094 -0.159 0.000 1.049 75 V CA 2.241 64.454 62.300 -0.145 0.000 1.024 75 V CB -1.664 30.074 31.823 -0.142 0.000 0.648 75 V HN 0.621 nan 8.190 nan 0.000 0.447 76 G N -0.351 108.479 108.800 0.050 0.000 2.440 76 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 76 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 76 G C 1.443 176.404 174.900 0.100 0.000 1.154 76 G CA 0.731 45.922 45.100 0.152 0.000 0.767 76 G HN 0.520 nan 8.290 nan 0.000 0.552 77 E N 0.403 120.634 120.200 0.053 0.000 2.118 77 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 77 E C 2.644 179.217 176.600 -0.044 0.000 0.992 77 E CA 0.614 57.030 56.400 0.028 0.000 0.804 77 E CB -0.239 29.456 29.700 -0.009 0.000 0.741 77 E HN 0.467 nan 8.360 nan 0.000 0.458 78 L N 0.267 121.413 121.223 -0.128 0.000 2.068 78 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 78 L C 2.592 179.316 176.870 -0.243 0.000 1.076 78 L CA 0.513 55.241 54.840 -0.186 0.000 0.753 78 L CB -0.452 41.461 42.059 -0.243 0.000 0.910 78 L HN -0.049 nan 8.230 nan 0.000 0.439 79 V N -0.941 118.747 119.914 -0.376 0.000 2.407 79 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 79 V C 1.741 177.517 176.094 -0.530 0.000 1.055 79 V CA 1.742 63.710 62.300 -0.555 0.000 1.049 79 V CB -0.623 30.685 31.823 -0.859 0.000 0.662 79 V HN 0.373 nan 8.190 nan 0.000 0.455 80 Y N 0.181 120.456 120.300 -0.041 0.000 2.468 80 Y HA 0.472 5.022 4.550 -0.000 0.000 0.268 80 Y C 1.790 177.672 175.900 -0.029 0.000 1.177 80 Y CA -0.046 58.044 58.100 -0.018 0.000 1.265 80 Y CB -0.285 38.179 38.460 0.007 0.000 1.103 80 Y HN 0.297 nan 8.280 nan 0.000 0.522 81 G N -0.147 108.666 108.800 0.021 0.000 2.176 81 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.252 81 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.252 81 G C 1.192 176.098 174.900 0.010 0.000 1.024 81 G CA 0.728 45.828 45.100 -0.001 0.000 0.755 81 G HN 0.517 nan 8.290 nan 0.000 0.507 82 K N -1.601 118.812 120.400 0.022 0.000 2.262 82 K HA 0.799 5.119 4.320 -0.000 0.000 0.200 82 K C 1.242 177.834 176.600 -0.013 0.000 1.049 82 K CA 2.087 58.383 56.287 0.015 0.000 0.979 82 K CB 0.301 32.822 32.500 0.035 0.000 0.773 82 K HN 2.157 nan 8.250 nan 0.000 0.474 83 A N 0.342 123.141 122.820 -0.035 0.000 2.454 83 A HA 0.575 4.895 4.320 -0.000 0.000 0.302 83 A C -0.657 176.877 177.584 -0.083 0.000 1.079 83 A CA -0.231 51.773 52.037 -0.055 0.000 0.731 83 A CB 1.294 20.257 19.000 -0.060 0.000 1.299 83 A HN 0.113 nan 8.150 nan 0.000 0.413 84 D N -0.003 120.339 120.400 -0.098 0.000 2.366 84 D HA 0.220 4.860 4.640 -0.000 0.000 0.205 84 D C 0.021 176.227 176.300 -0.156 0.000 1.022 84 D CA 1.063 54.984 54.000 -0.132 0.000 0.868 84 D CB 0.784 41.490 40.800 -0.157 0.000 0.953 84 D HN 0.478 nan 8.370 nan 0.000 0.514 85 I N -0.391 120.096 120.570 -0.138 0.000 2.842 85 I HA 0.412 4.582 4.170 -0.000 0.000 0.296 85 I C -2.123 173.933 176.117 -0.103 0.000 1.538 85 I CA -0.776 60.444 61.300 -0.133 0.000 0.994 85 I CB 2.078 39.990 38.000 -0.146 0.000 1.372 85 I HN -0.205 nan 8.210 nan 0.000 0.478 86 A N 7.621 130.384 122.820 -0.095 0.000 2.319 86 A HA 0.790 5.110 4.320 -0.000 0.000 0.310 86 A C -1.134 176.430 177.584 -0.032 0.000 1.152 86 A CA -0.392 51.601 52.037 -0.073 0.000 0.783 86 A CB 0.738 19.689 19.000 -0.083 0.000 1.184 86 A HN 0.542 nan 8.150 nan 0.000 0.474 87 I N 2.671 123.213 120.570 -0.047 0.000 2.464 87 I HA 0.600 4.770 4.170 -0.000 0.000 0.277 87 I C 0.262 176.352 176.117 -0.045 0.000 1.040 87 I CA 0.095 61.364 61.300 -0.052 0.000 1.153 87 I CB 1.114 39.050 38.000 -0.106 0.000 1.274 87 I HN 0.803 nan 8.210 nan 0.000 0.469 88 A N 7.562 130.396 122.820 0.023 0.000 2.511 88 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 88 A C -2.784 174.760 177.584 -0.067 0.000 1.098 88 A CA -0.885 51.124 52.037 -0.046 0.000 0.643 88 A CB 1.222 20.142 19.000 -0.134 0.000 1.302 88 A HN 0.326 nan 8.150 nan 0.000 0.446 89 P HA 0.274 nan 4.420 nan 0.000 0.226 89 P C -0.819 175.976 177.300 -0.840 0.000 1.783 89 P CA 0.181 62.495 63.100 -1.310 0.000 0.980 89 P CB -0.415 30.168 31.700 -1.862 0.000 1.967 90 L N 2.095 123.169 121.223 -0.249 0.000 2.260 90 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 90 L C 0.123 177.089 176.870 0.161 0.000 1.057 90 L CA 0.138 55.040 54.840 0.102 0.000 0.811 90 L CB 0.704 42.919 42.059 0.259 0.000 1.184 90 L HN -0.039 nan 8.230 nan 0.000 0.429 91 T N 6.358 120.992 114.554 0.133 0.000 2.870 91 T HA 0.312 4.662 4.350 -0.000 0.000 0.300 91 T C 0.536 175.076 174.700 -0.267 0.000 0.989 91 T CA 0.035 62.154 62.100 0.032 0.000 1.139 91 T CB 0.034 68.900 68.868 -0.004 0.000 0.920 91 T HN 0.400 nan 8.240 nan 0.000 0.537 92 I N 4.504 124.741 120.570 -0.555 0.000 2.436 92 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 92 I C 1.100 176.933 176.117 -0.474 0.000 1.083 92 I CA -0.061 60.624 61.300 -1.026 0.000 1.372 92 I CB 0.074 37.575 38.000 -0.831 0.000 1.408 92 I HN 0.709 nan 8.210 nan 0.000 0.516 93 T N 2.798 117.165 114.554 -0.311 0.000 2.906 93 T HA 0.330 4.680 4.350 -0.000 0.000 0.295 93 T C 0.483 175.181 174.700 -0.002 0.000 1.075 93 T CA -0.895 61.150 62.100 -0.092 0.000 1.005 93 T CB 1.916 70.784 68.868 -0.000 0.000 1.136 93 T HN 0.354 nan 8.240 nan 0.000 0.498 94 L N 2.748 123.979 121.223 0.012 0.000 1.989 94 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 94 L C 2.719 179.645 176.870 0.093 0.000 1.071 94 L CA 2.636 57.501 54.840 0.041 0.000 0.749 94 L CB -1.033 41.040 42.059 0.023 0.000 0.890 94 L HN 0.801 nan 8.230 nan 0.000 0.431 95 V N -2.303 117.686 119.914 0.125 0.000 2.469 95 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 95 V C 2.555 178.807 176.094 0.263 0.000 1.064 95 V CA 2.011 64.438 62.300 0.213 0.000 1.066 95 V CB -1.069 30.905 31.823 0.252 0.000 0.667 95 V HN 0.495 nan 8.190 nan 0.000 0.461 96 R N 0.303 120.931 120.500 0.213 0.000 2.075 96 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 96 R C 2.407 178.757 176.300 0.084 0.000 1.114 96 R CA 1.347 57.499 56.100 0.088 0.000 0.972 96 R CB -0.325 30.140 30.300 0.276 0.000 0.869 96 R HN 0.605 nan 8.270 nan 0.000 0.437 97 E N 1.266 121.599 120.200 0.222 0.000 2.333 97 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 97 E C 1.168 177.799 176.600 0.051 0.000 1.007 97 E CA 1.121 57.635 56.400 0.191 0.000 0.845 97 E CB 0.160 29.968 29.700 0.180 0.000 0.766 97 E HN 0.327 nan 8.360 nan 0.000 0.507 98 E N -0.902 119.322 120.200 0.040 0.000 2.285 98 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 98 E C 1.713 178.293 176.600 -0.034 0.000 0.997 98 E CA 1.136 57.550 56.400 0.024 0.000 0.845 98 E CB 0.444 30.188 29.700 0.073 0.000 0.782 98 E HN 0.367 nan 8.360 nan 0.000 0.491 99 V N -1.635 118.200 119.914 -0.131 0.000 3.612 99 V HA 0.282 4.402 4.120 -0.000 0.000 0.268 99 V C 0.692 176.596 176.094 -0.317 0.000 1.365 99 V CA -0.324 61.830 62.300 -0.244 0.000 1.044 99 V CB -0.218 31.346 31.823 -0.431 0.000 0.820 99 V HN 0.110 nan 8.190 nan 0.000 0.444 100 I N -2.760 117.613 120.570 -0.327 0.000 3.174 100 I HA 0.743 4.913 4.170 -0.000 0.000 0.313 100 I C -1.596 174.326 176.117 -0.324 0.000 1.155 100 I CA -0.818 60.256 61.300 -0.375 0.000 0.977 100 I CB 2.244 39.919 38.000 -0.541 0.000 1.248 100 I HN -0.196 nan 8.210 nan 0.000 0.453 101 D N 1.936 122.141 120.400 -0.325 0.000 2.163 101 D HA 0.561 5.201 4.640 -0.000 0.000 0.248 101 D C -1.326 174.788 176.300 -0.309 0.000 1.035 101 D CA 0.241 54.117 54.000 -0.206 0.000 0.872 101 D CB 2.002 42.732 40.800 -0.117 0.000 1.183 101 D HN 0.288 nan 8.370 nan 0.000 0.445 102 F N 0.436 120.370 119.950 -0.027 0.000 2.532 102 F HA 0.246 4.773 4.527 -0.000 0.000 0.321 102 F C 1.046 176.857 175.800 0.017 0.000 1.089 102 F CA -0.789 57.211 58.000 -0.000 0.000 0.926 102 F CB 1.587 40.585 39.000 -0.003 0.000 1.168 102 F HN 0.138 nan 8.300 nan 0.000 0.459 103 S N 2.224 118.085 115.700 0.269 0.000 2.634 103 S HA 0.421 4.891 4.470 -0.000 0.000 0.261 103 S C -0.058 174.642 174.600 0.167 0.000 1.271 103 S CA -1.025 57.284 58.200 0.180 0.000 0.985 103 S CB 0.645 63.955 63.200 0.184 0.000 0.968 103 S HN 0.390 nan 8.310 nan 0.000 0.568 104 K N 1.319 121.787 120.400 0.113 0.000 2.336 104 K HA 0.261 4.581 4.320 -0.000 0.000 0.262 104 K C -2.524 174.129 176.600 0.088 0.000 0.992 104 K CA -1.605 54.724 56.287 0.071 0.000 0.927 104 K CB -0.610 31.921 32.500 0.051 0.000 0.956 104 K HN 0.463 nan 8.250 nan 0.000 0.495 105 P HA -0.020 nan 4.420 nan 0.000 0.265 105 P C 0.118 177.439 177.300 0.034 0.000 1.193 105 P CA 0.147 63.211 63.100 -0.060 0.000 0.765 105 P CB 0.109 31.716 31.700 -0.156 0.000 0.823 106 F N 1.044 121.044 119.950 0.083 0.000 2.731 106 F HA 0.524 5.051 4.527 -0.000 0.000 0.298 106 F C 0.336 176.204 175.800 0.112 0.000 1.106 106 F CA -0.213 57.855 58.000 0.114 0.000 1.329 106 F CB 0.207 39.312 39.000 0.175 0.000 1.100 106 F HN 0.112 nan 8.300 nan 0.000 0.592 107 M N 1.507 120.916 119.600 -0.318 0.000 2.365 107 M HA 0.432 4.912 4.480 -0.000 0.000 0.287 107 M C -1.231 174.807 176.300 -0.438 0.000 1.154 107 M CA -0.611 54.532 55.300 -0.262 0.000 0.941 107 M CB 2.022 34.519 32.600 -0.172 0.000 1.704 107 M HN 0.118 nan 8.290 nan 0.000 0.479 108 S N 5.264 120.760 115.700 -0.339 0.000 2.617 108 S HA 0.934 5.404 4.470 -0.000 0.000 0.283 108 S C -0.759 173.594 174.600 -0.412 0.000 1.189 108 S CA -0.672 57.315 58.200 -0.355 0.000 1.036 108 S CB 1.738 64.802 63.200 -0.225 0.000 1.014 108 S HN 0.858 nan 8.310 nan 0.000 0.522 109 L N -2.059 118.917 121.223 -0.413 0.000 2.999 109 L HA 0.982 5.322 4.340 -0.000 0.000 0.274 109 L C -0.568 176.122 176.870 -0.300 0.000 1.044 109 L CA -0.512 54.112 54.840 -0.360 0.000 0.943 109 L CB 0.890 42.650 42.059 -0.498 0.000 1.522 109 L HN 1.077 nan 8.230 nan 0.000 0.400 110 G N 0.251 108.904 108.800 -0.245 0.000 2.704 110 G HA2 0.620 4.580 3.960 -0.000 0.000 0.293 110 G HA3 0.620 4.580 3.960 -0.000 0.000 0.293 110 G C -1.160 173.586 174.900 -0.258 0.000 1.421 110 G CA -0.811 44.132 45.100 -0.261 0.000 0.870 110 G HN 0.677 nan 8.290 nan 0.000 0.492 111 I N 1.538 121.887 120.570 -0.368 0.000 2.692 111 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 111 I C 0.937 176.920 176.117 -0.223 0.000 1.159 111 I CA 0.471 61.567 61.300 -0.340 0.000 1.423 111 I CB 1.131 38.784 38.000 -0.579 0.000 1.380 111 I HN 0.625 nan 8.210 nan 0.000 0.580 112 S N 6.028 121.648 115.700 -0.132 0.000 2.685 112 S HA 0.697 5.167 4.470 -0.000 0.000 0.282 112 S C -0.806 173.767 174.600 -0.045 0.000 1.159 112 S CA -0.983 57.175 58.200 -0.070 0.000 0.833 112 S CB 1.689 64.867 63.200 -0.036 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.485 113 I N 1.513 122.072 120.570 -0.018 0.000 2.378 113 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 113 I C -0.373 175.755 176.117 0.019 0.000 0.992 113 I CA -0.495 60.797 61.300 -0.014 0.000 1.154 113 I CB 1.720 39.706 38.000 -0.023 0.000 1.315 113 I HN 0.641 nan 8.210 nan 0.000 0.448 114 M N 8.656 128.285 119.600 0.047 0.000 2.149 114 M HA 0.617 5.097 4.480 -0.000 0.000 0.342 114 M C -1.145 175.208 176.300 0.088 0.000 1.068 114 M CA -0.502 54.857 55.300 0.098 0.000 0.991 114 M CB 1.214 33.927 32.600 0.187 0.000 1.596 114 M HN 0.619 nan 8.290 nan 0.000 0.439 115 I N 1.124 121.735 120.570 0.069 0.000 3.002 115 I HA 0.656 4.826 4.170 -0.000 0.000 0.310 115 I C -1.018 175.140 176.117 0.067 0.000 1.087 115 I CA -1.225 60.111 61.300 0.059 0.000 1.017 115 I CB 1.815 39.833 38.000 0.031 0.000 1.226 115 I HN 0.597 nan 8.210 nan 0.000 0.443 116 K N 2.980 123.421 120.400 0.068 0.000 2.298 116 K HA 0.249 4.569 4.320 -0.000 0.000 0.280 116 K C -0.464 176.163 176.600 0.045 0.000 1.032 116 K CA -0.072 56.252 56.287 0.061 0.000 0.958 116 K CB 0.705 33.244 32.500 0.065 0.000 0.978 116 K HN 0.563 nan 8.250 nan 0.000 0.472 117 K N 2.424 122.847 120.400 0.039 0.000 2.511 117 K HA 0.028 4.348 4.320 -0.000 0.000 0.280 117 K C 0.758 177.374 176.600 0.026 0.000 1.008 117 K CA 1.285 57.590 56.287 0.030 0.000 1.050 117 K CB 0.130 32.646 32.500 0.027 0.000 0.889 117 K HN 0.936 nan 8.250 nan 0.000 0.484 118 G N 2.169 110.982 108.800 0.022 0.000 2.213 118 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 118 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 118 G C 0.220 175.131 174.900 0.018 0.000 0.991 118 G CA -0.018 45.093 45.100 0.018 0.000 0.629 118 G HN 0.582 nan 8.290 nan 0.000 0.517 119 T N 4.118 118.684 114.554 0.021 0.000 2.867 119 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 119 T C -1.405 173.300 174.700 0.008 0.000 0.989 119 T CA 0.319 62.429 62.100 0.018 0.000 1.159 119 T CB 1.511 70.392 68.868 0.022 0.000 0.928 119 T HN 0.238 nan 8.240 nan 0.000 0.538 120 P HA 0.232 nan 4.420 nan 0.000 0.232 120 P C -0.851 176.442 177.300 -0.012 0.000 1.738 120 P CA -0.014 63.085 63.100 -0.002 0.000 0.948 120 P CB -0.264 31.436 31.700 -0.001 0.000 1.943 121 I N 0.831 121.393 120.570 -0.014 0.000 2.569 121 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 121 I C 0.999 177.104 176.117 -0.021 0.000 1.088 121 I CA -0.697 60.586 61.300 -0.029 0.000 1.047 121 I CB 1.813 39.785 38.000 -0.045 0.000 1.237 121 I HN 0.071 nan 8.210 nan 0.000 0.421 122 E N 3.407 123.593 120.200 -0.022 0.000 2.641 122 E HA 0.419 4.769 4.350 -0.000 0.000 0.224 122 E C 0.318 176.912 176.600 -0.010 0.000 0.951 122 E CA 0.576 56.969 56.400 -0.012 0.000 1.102 122 E CB 0.769 30.464 29.700 -0.008 0.000 1.091 122 E HN 0.730 nan 8.360 nan 0.000 0.507 123 S N -3.124 112.564 115.700 -0.019 0.000 2.636 123 S HA 0.691 5.161 4.470 -0.000 0.000 0.268 123 S C 1.299 175.890 174.600 -0.015 0.000 1.159 123 S CA 0.077 58.275 58.200 -0.003 0.000 0.815 123 S CB 0.977 64.180 63.200 0.006 0.000 1.130 123 S HN 0.899 nan 8.310 nan 0.000 0.471 124 A N 0.586 123.432 122.820 0.044 0.000 1.930 124 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 124 A C 2.272 179.867 177.584 0.019 0.000 1.175 124 A CA 2.134 54.215 52.037 0.073 0.000 0.627 124 A CB -1.959 17.237 19.000 0.326 0.000 0.815 124 A HN 1.401 nan 8.150 nan 0.000 0.443 125 E N 0.458 120.669 120.200 0.019 0.000 2.085 125 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 125 E C 1.629 178.206 176.600 -0.038 0.000 0.994 125 E CA 1.781 58.172 56.400 -0.015 0.000 0.801 125 E CB -0.996 28.691 29.700 -0.022 0.000 0.743 125 E HN 0.640 nan 8.360 nan 0.000 0.453 126 D N 0.217 120.589 120.400 -0.047 0.000 2.104 126 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 126 D C 2.106 178.345 176.300 -0.102 0.000 0.994 126 D CA 1.178 55.142 54.000 -0.061 0.000 0.830 126 D CB -0.349 40.419 40.800 -0.054 0.000 0.959 126 D HN 0.437 nan 8.370 nan 0.000 0.452 127 L N 0.836 121.950 121.223 -0.182 0.000 2.042 127 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 127 L C 2.536 179.251 176.870 -0.259 0.000 1.076 127 L CA 1.498 56.125 54.840 -0.355 0.000 0.749 127 L CB -0.573 41.028 42.059 -0.764 0.000 0.893 127 L HN 0.100 nan 8.230 nan 0.000 0.432 128 S N -0.523 115.090 115.700 -0.146 0.000 2.423 128 S HA -0.168 4.301 4.470 -0.000 0.000 0.231 128 S C 1.745 176.344 174.600 -0.002 0.000 1.014 128 S CA 0.796 58.995 58.200 -0.001 0.000 0.965 128 S CB -0.249 62.981 63.200 0.051 0.000 0.785 128 S HN 0.400 nan 8.310 nan 0.000 0.495 129 K N 0.906 121.289 120.400 -0.029 0.000 2.444 129 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 129 K C 0.460 177.044 176.600 -0.028 0.000 1.024 129 K CA 0.095 56.369 56.287 -0.021 0.000 1.077 129 K CB 0.161 32.648 32.500 -0.022 0.000 0.833 129 K HN 0.712 nan 8.250 nan 0.000 0.517 130 Q N -2.312 117.463 119.800 -0.041 0.000 2.683 130 Q HA 0.516 4.856 4.340 -0.000 0.000 0.302 130 Q C 0.304 176.262 176.000 -0.069 0.000 1.042 130 Q CA -0.609 55.169 55.803 -0.043 0.000 0.773 130 Q CB 0.922 29.638 28.738 -0.037 0.000 1.508 130 Q HN -0.036 nan 8.270 nan 0.000 0.459 131 T N -2.194 112.321 114.554 -0.065 0.000 3.131 131 T HA 0.397 4.747 4.350 -0.000 0.000 0.283 131 T C 1.296 175.966 174.700 -0.051 0.000 0.906 131 T CA 0.621 62.659 62.100 -0.103 0.000 0.882 131 T CB -0.326 nan 68.868 nan 0.000 1.208 131 T HN 0.634 nan 8.240 nan 0.000 0.561 132 E N 0.949 121.138 120.200 -0.019 0.000 2.106 132 E HA 0.284 4.634 4.350 -0.000 0.000 0.192 132 E C 0.862 177.478 176.600 0.026 0.000 0.984 132 E CA 0.694 57.097 56.400 0.006 0.000 0.806 132 E CB -0.467 29.237 29.700 0.007 0.000 0.750 132 E HN 0.786 nan 8.360 nan 0.000 0.458 133 I N 0.880 121.467 120.570 0.028 0.000 2.312 133 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 133 I C 0.432 176.618 176.117 0.114 0.000 1.008 133 I CA -0.919 60.421 61.300 0.067 0.000 1.226 133 I CB 1.608 39.635 38.000 0.046 0.000 1.371 133 I HN 0.316 nan 8.210 nan 0.000 0.468 134 A N 6.988 129.899 122.820 0.152 0.000 2.304 134 A HA 0.713 5.032 4.320 -0.000 0.000 0.271 134 A C -0.912 176.766 177.584 0.157 0.000 1.091 134 A CA -0.009 52.140 52.037 0.188 0.000 0.812 134 A CB 0.449 19.621 19.000 0.285 0.000 1.056 134 A HN 0.709 nan 8.150 nan 0.000 0.489 135 Y N -2.317 118.008 120.300 0.042 0.000 2.552 135 Y HA 0.741 5.291 4.550 -0.000 0.000 0.337 135 Y C -0.046 175.799 175.900 -0.092 0.000 1.094 135 Y CA -0.592 57.355 58.100 -0.255 0.000 1.028 135 Y CB 0.700 39.051 38.460 -0.181 0.000 1.321 135 Y HN 1.122 nan 8.280 nan 0.000 0.456 136 G N 0.036 108.834 108.800 -0.004 0.000 2.682 136 G HA2 0.663 4.623 3.960 -0.000 0.000 0.303 136 G HA3 0.663 4.623 3.960 -0.000 0.000 0.303 136 G C -1.286 173.754 174.900 0.232 0.000 1.341 136 G CA -0.413 44.700 45.100 0.020 0.000 0.784 136 G HN 1.220 nan 8.290 nan 0.000 0.497 137 T N -2.679 112.103 114.554 0.380 0.000 2.804 137 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 137 T C -0.764 174.311 174.700 0.624 0.000 1.099 137 T CA -0.663 61.685 62.100 0.412 0.000 1.011 137 T CB 1.493 70.596 68.868 0.392 0.000 1.291 137 T HN 0.993 nan 8.240 nan 0.000 0.523 138 L N 2.154 123.646 121.223 0.449 0.000 2.513 138 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 138 L C 1.413 178.482 176.870 0.333 0.000 1.187 138 L CA 0.427 55.514 54.840 0.411 0.000 0.895 138 L CB 0.009 42.234 42.059 0.276 0.000 1.147 138 L HN 0.873 nan 8.230 nan 0.000 0.483 139 D N 1.638 122.223 120.400 0.310 0.000 2.239 139 D HA -0.149 4.491 4.640 -0.000 0.000 0.202 139 D C 0.116 176.431 176.300 0.025 0.000 0.993 139 D CA 1.313 55.399 54.000 0.144 0.000 0.874 139 D CB 0.343 41.236 40.800 0.155 0.000 0.922 139 D HN 0.444 nan 8.370 nan 0.000 0.464 140 S N -1.515 114.245 115.700 0.100 0.000 2.677 140 S HA 0.662 5.132 4.470 -0.000 0.000 0.283 140 S C -0.390 174.282 174.600 0.121 0.000 1.159 140 S CA 0.073 58.324 58.200 0.084 0.000 1.001 140 S CB 1.096 64.355 63.200 0.098 0.000 1.032 140 S HN 0.418 nan 8.310 nan 0.000 0.487 141 G N 1.956 110.806 108.800 0.084 0.000 2.341 141 G HA2 0.228 4.188 3.960 -0.000 0.000 0.293 141 G HA3 0.228 4.188 3.960 -0.000 0.000 0.293 141 G C 0.531 175.447 174.900 0.027 0.000 1.298 141 G CA 0.120 45.251 45.100 0.052 0.000 0.868 141 G HN 1.224 nan 8.290 nan 0.000 0.540 142 S N -1.257 114.434 115.700 -0.015 0.000 2.423 142 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 142 S C 2.075 176.674 174.600 -0.001 0.000 1.014 142 S CA 2.501 60.695 58.200 -0.009 0.000 0.965 142 S CB -0.420 62.755 63.200 -0.042 0.000 0.785 142 S HN 0.729 nan 8.310 nan 0.000 0.495 143 T N 2.185 116.739 114.554 -0.000 0.000 2.737 143 T HA -0.006 4.344 4.350 -0.000 0.000 0.265 143 T C 1.757 176.603 174.700 0.243 0.000 1.038 143 T CA 1.515 63.656 62.100 0.067 0.000 1.144 143 T CB -0.294 68.610 68.868 0.059 0.000 0.866 143 T HN 0.534 nan 8.240 nan 0.000 0.434 144 K N 0.766 121.282 120.400 0.194 0.000 2.063 144 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 144 K C 2.235 178.827 176.600 -0.014 0.000 1.048 144 K CA 1.203 57.603 56.287 0.187 0.000 0.928 144 K CB 0.043 32.584 32.500 0.068 0.000 0.713 144 K HN 0.137 nan 8.250 nan 0.000 0.442 145 E N 0.122 120.296 120.200 -0.044 0.000 2.153 145 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 145 E C 1.719 178.223 176.600 -0.160 0.000 0.988 145 E CA 0.820 57.140 56.400 -0.133 0.000 0.811 145 E CB -0.313 29.350 29.700 -0.060 0.000 0.746 145 E HN 0.363 nan 8.360 nan 0.000 0.466 146 F N 0.720 120.528 119.950 -0.237 0.000 2.069 146 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 146 F C 1.990 177.530 175.800 -0.433 0.000 1.113 146 F CA 1.419 59.203 58.000 -0.361 0.000 1.214 146 F CB -0.388 38.312 39.000 -0.499 0.000 0.978 146 F HN -0.105 nan 8.300 nan 0.000 0.474 147 F N 0.468 120.291 119.950 -0.212 0.000 2.186 147 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 147 F C 2.716 178.066 175.800 -0.751 0.000 1.090 147 F CA 1.600 59.427 58.000 -0.287 0.000 1.307 147 F CB -0.875 38.205 39.000 0.133 0.000 1.019 147 F HN -0.121 nan 8.300 nan 0.000 0.489 148 R N 0.819 120.683 120.500 -1.060 0.000 2.105 148 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 148 R C 2.380 178.273 176.300 -0.679 0.000 1.135 148 R CA 1.767 56.944 56.100 -1.538 0.000 0.967 148 R CB -0.165 29.494 30.300 -1.067 0.000 0.861 148 R HN 0.265 nan 8.270 nan 0.000 0.442 149 R N 0.239 120.460 120.500 -0.466 0.000 2.312 149 R HA 0.120 4.459 4.340 -0.000 0.000 0.205 149 R C 0.886 177.021 176.300 -0.275 0.000 0.904 149 R CA 0.564 56.489 56.100 -0.292 0.000 1.052 149 R CB -0.393 29.770 30.300 -0.229 0.000 1.014 149 R HN 0.206 nan 8.270 nan 0.000 0.503 150 S N 0.393 115.865 115.700 -0.380 0.000 2.549 150 S HA 0.390 4.860 4.470 -0.000 0.000 0.286 150 S C 1.255 175.791 174.600 -0.107 0.000 1.314 150 S CA 0.666 58.672 58.200 -0.324 0.000 1.062 150 S CB 0.958 63.901 63.200 -0.429 0.000 0.865 150 S HN 0.707 nan 8.310 nan 0.000 0.498 151 K N 3.341 123.696 120.400 -0.074 0.000 2.358 151 K HA 0.375 4.695 4.320 -0.000 0.000 0.200 151 K C 0.328 176.921 176.600 -0.011 0.000 1.030 151 K CA 0.146 56.419 56.287 -0.024 0.000 1.097 151 K CB -0.138 32.345 32.500 -0.029 0.000 0.862 151 K HN 0.680 nan 8.250 nan 0.000 0.534 152 I N 1.734 122.300 120.570 -0.006 0.000 2.416 152 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 152 I C 2.081 178.149 176.117 -0.082 0.000 1.051 152 I CA -0.496 60.767 61.300 -0.061 0.000 1.375 152 I CB -0.219 37.725 38.000 -0.093 0.000 1.407 152 I HN 0.562 nan 8.210 nan 0.000 0.516 153 A N 5.648 128.414 122.820 -0.090 0.000 1.881 153 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 153 A C 2.273 179.825 177.584 -0.054 0.000 1.215 153 A CA 2.520 54.525 52.037 -0.054 0.000 0.648 153 A CB -0.908 nan 19.000 nan 0.000 0.832 153 A HN 0.750 nan 8.150 nan 0.000 0.455 154 V N -1.059 118.739 119.914 -0.194 0.000 2.287 154 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 154 V C 2.385 178.522 176.094 0.072 0.000 1.053 154 V CA 2.323 64.529 62.300 -0.157 0.000 1.027 154 V CB -1.063 30.548 31.823 -0.354 0.000 0.646 154 V HN 0.562 nan 8.190 nan 0.000 0.447 155 F N 0.217 120.290 119.950 0.205 0.000 2.259 155 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 155 F C 2.362 178.382 175.800 0.368 0.000 1.088 155 F CA 0.955 59.164 58.000 0.348 0.000 1.358 155 F CB -1.022 38.064 39.000 0.144 0.000 1.040 155 F HN 0.257 nan 8.300 nan 0.000 0.505 156 D N 0.888 121.505 120.400 0.362 0.000 2.117 156 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 156 D C 2.161 178.666 176.300 0.341 0.000 0.987 156 D CA 1.161 55.357 54.000 0.326 0.000 0.829 156 D CB 0.083 40.993 40.800 0.185 0.000 0.961 156 D HN 0.131 nan 8.370 nan 0.000 0.460 157 K N 0.333 120.892 120.400 0.264 0.000 2.057 157 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 157 K C 2.389 179.178 176.600 0.316 0.000 1.049 157 K CA 1.214 57.638 56.287 0.228 0.000 0.931 157 K CB -0.367 32.227 32.500 0.158 0.000 0.714 157 K HN 0.170 nan 8.250 nan 0.000 0.440 158 M N -0.989 118.865 119.600 0.423 0.000 2.117 158 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 158 M C 2.102 178.684 176.300 0.469 0.000 1.065 158 M CA 1.670 57.285 55.300 0.525 0.000 1.114 158 M CB -0.497 32.433 32.600 0.550 0.000 1.361 158 M HN 0.382 nan 8.290 nan 0.000 0.408 159 W N 1.154 122.634 121.300 0.299 0.000 2.358 159 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 159 W C 1.662 178.271 176.519 0.151 0.000 1.208 159 W CA 1.653 59.134 57.345 0.227 0.000 1.274 159 W CB -0.285 29.342 29.460 0.277 0.000 1.138 159 W HN 0.153 nan 8.180 nan 0.000 0.515 160 T N 0.464 115.058 114.554 0.066 0.000 2.759 160 T HA -0.321 4.029 4.350 -0.000 0.000 0.269 160 T C 1.283 175.896 174.700 -0.146 0.000 1.042 160 T CA 2.074 64.113 62.100 -0.102 0.000 1.140 160 T CB -0.822 68.079 68.868 0.055 0.000 0.864 160 T HN 0.403 nan 8.240 nan 0.000 0.455 161 Y N 1.553 121.777 120.300 -0.128 0.000 2.153 161 Y HA 0.014 4.564 4.550 -0.000 0.000 0.289 161 Y C 2.272 177.988 175.900 -0.307 0.000 1.127 161 Y CA 1.110 59.099 58.100 -0.184 0.000 1.131 161 Y CB -0.526 37.845 38.460 -0.148 0.000 0.995 161 Y HN 0.079 nan 8.280 nan 0.000 0.505 162 M N 0.972 120.109 119.600 -0.772 0.000 2.108 162 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 162 M C 2.297 178.203 176.300 -0.656 0.000 1.066 162 M CA 2.380 57.142 55.300 -0.896 0.000 1.107 162 M CB -0.551 31.802 32.600 -0.411 0.000 1.356 162 M HN 0.371 nan 8.290 nan 0.000 0.406 163 R N -0.503 119.576 120.500 -0.701 0.000 2.193 163 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 163 R C 1.182 177.265 176.300 -0.361 0.000 1.110 163 R CA 1.601 57.326 56.100 -0.624 0.000 0.988 163 R CB -0.385 29.182 30.300 -1.222 0.000 0.871 163 R HN 0.153 nan 8.270 nan 0.000 0.458 164 S N -0.053 115.407 115.700 -0.400 0.000 2.559 164 S HA 0.337 4.807 4.470 -0.000 0.000 0.226 164 S C 0.371 174.802 174.600 -0.282 0.000 1.000 164 S CA -0.114 57.924 58.200 -0.270 0.000 0.948 164 S CB 1.047 64.121 63.200 -0.210 0.000 0.870 164 S HN 0.509 nan 8.310 nan 0.000 0.497 165 A N 2.089 124.629 122.820 -0.466 0.000 2.511 165 A HA 0.367 4.687 4.320 -0.000 0.000 0.242 165 A C 0.086 177.524 177.584 -0.242 0.000 1.069 165 A CA 0.322 52.096 52.037 -0.440 0.000 0.763 165 A CB 0.173 18.696 19.000 -0.795 0.000 1.001 165 A HN 0.416 nan 8.150 nan 0.000 0.498 166 E N 2.185 122.298 120.200 -0.145 0.000 2.263 166 E HA 0.428 4.778 4.350 -0.000 0.000 0.268 166 E C -2.277 174.287 176.600 -0.059 0.000 0.884 166 E CA -1.539 54.808 56.400 -0.089 0.000 0.766 166 E CB 1.482 31.144 29.700 -0.063 0.000 1.196 166 E HN 0.768 nan 8.360 nan 0.000 0.416 167 P HA 0.032 nan 4.420 nan 0.000 0.273 167 P C -0.079 177.169 177.300 -0.086 0.000 1.250 167 P CA -0.484 62.582 63.100 -0.057 0.000 0.793 167 P CB 0.843 32.515 31.700 -0.047 0.000 1.011 168 S N -0.410 115.253 115.700 -0.062 0.000 2.561 168 S HA 0.004 4.474 4.470 -0.000 0.000 0.294 168 S C 1.098 175.615 174.600 -0.138 0.000 1.294 168 S CA -0.196 57.963 58.200 -0.068 0.000 1.055 168 S CB -0.180 63.057 63.200 0.061 0.000 0.819 168 S HN 0.359 nan 8.310 nan 0.000 0.503 169 V N 3.048 122.766 119.914 -0.326 0.000 3.621 169 V HA 0.460 4.580 4.120 -0.000 0.000 0.285 169 V C 0.018 175.964 176.094 -0.247 0.000 1.346 169 V CA -0.281 61.861 62.300 -0.263 0.000 1.104 169 V CB -1.132 30.477 31.823 -0.357 0.000 0.913 169 V HN 0.600 nan 8.190 nan 0.000 0.432 170 F N 1.589 121.600 119.950 0.101 0.000 2.377 170 F HA 0.729 5.256 4.527 -0.000 0.000 0.328 170 F C 0.305 176.176 175.800 0.118 0.000 1.094 170 F CA -0.818 57.275 58.000 0.154 0.000 1.093 170 F CB 1.666 40.741 39.000 0.125 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.518 171 V N -0.820 119.309 119.914 0.358 0.000 2.960 171 V HA 0.818 4.938 4.120 -0.000 0.000 0.315 171 V C 0.472 176.687 176.094 0.201 0.000 1.087 171 V CA -0.768 61.648 62.300 0.193 0.000 0.982 171 V CB 1.116 32.989 31.823 0.082 0.000 1.039 171 V HN 0.820 nan 8.190 nan 0.000 0.437 172 R N 1.057 121.635 120.500 0.130 0.000 2.119 172 R HA 0.350 4.690 4.340 -0.000 0.000 0.222 172 R C 1.150 177.536 176.300 0.144 0.000 1.088 172 R CA 1.593 57.768 56.100 0.125 0.000 0.984 172 R CB -1.035 29.314 30.300 0.082 0.000 0.884 172 R HN 1.348 nan 8.270 nan 0.000 0.447 173 T N -5.746 108.888 114.554 0.132 0.000 2.883 173 T HA 0.348 4.698 4.350 -0.000 0.000 0.301 173 T C 0.845 175.642 174.700 0.162 0.000 1.158 173 T CA 0.173 62.365 62.100 0.155 0.000 1.007 173 T CB 1.754 70.685 68.868 0.105 0.000 1.186 173 T HN 0.014 nan 8.240 nan 0.000 0.499 174 T N 1.341 116.030 114.554 0.225 0.000 2.720 174 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 174 T C 2.393 177.162 174.700 0.114 0.000 1.037 174 T CA 1.792 64.048 62.100 0.261 0.000 1.144 174 T CB -0.836 68.218 68.868 0.311 0.000 0.864 174 T HN 0.865 nan 8.240 nan 0.000 0.444 175 A N 1.341 124.221 122.820 0.100 0.000 1.908 175 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 175 A C 2.226 179.804 177.584 -0.010 0.000 1.181 175 A CA 2.020 54.091 52.037 0.056 0.000 0.627 175 A CB -0.665 18.371 19.000 0.060 0.000 0.818 175 A HN 0.617 nan 8.150 nan 0.000 0.445 176 E N -0.712 119.472 120.200 -0.026 0.000 2.077 176 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 176 E C 2.092 178.581 176.600 -0.186 0.000 0.989 176 E CA 1.021 57.377 56.400 -0.074 0.000 0.800 176 E CB -0.387 29.289 29.700 -0.041 0.000 0.746 176 E HN 0.544 nan 8.360 nan 0.000 0.452 177 G N 0.443 109.037 108.800 -0.342 0.000 2.421 177 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 177 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 177 G C 1.656 176.287 174.900 -0.450 0.000 1.171 177 G CA 0.889 45.515 45.100 -0.791 0.000 0.775 177 G HN 0.218 nan 8.290 nan 0.000 0.543 178 V N 1.655 121.432 119.914 -0.229 0.000 2.295 178 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 178 V C 3.345 179.432 176.094 -0.011 0.000 1.049 178 V CA 2.063 64.352 62.300 -0.019 0.000 1.024 178 V CB -0.929 30.927 31.823 0.055 0.000 0.648 178 V HN 0.473 nan 8.190 nan 0.000 0.447 179 A N -0.087 122.709 122.820 -0.041 0.000 1.902 179 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 179 A C 2.400 179.956 177.584 -0.047 0.000 1.181 179 A CA 2.167 54.185 52.037 -0.032 0.000 0.623 179 A CB -0.583 18.394 19.000 -0.039 0.000 0.818 179 A HN 0.500 nan 8.150 nan 0.000 0.443 180 R N -0.495 119.942 120.500 -0.106 0.000 2.081 180 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 180 R C 1.957 178.259 176.300 0.004 0.000 1.131 180 R CA 1.748 57.747 56.100 -0.169 0.000 0.960 180 R CB -0.429 29.591 30.300 -0.466 0.000 0.856 180 R HN 0.299 nan 8.270 nan 0.000 0.436 181 V N 0.966 120.974 119.914 0.158 0.000 2.287 181 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 181 V C 2.365 178.535 176.094 0.126 0.000 1.053 181 V CA 2.066 64.514 62.300 0.247 0.000 1.027 181 V CB -0.503 31.456 31.823 0.227 0.000 0.646 181 V HN 0.387 nan 8.190 nan 0.000 0.447 182 R N 0.311 120.855 120.500 0.074 0.000 2.152 182 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 182 R C 2.228 178.549 176.300 0.035 0.000 1.117 182 R CA 1.650 57.779 56.100 0.048 0.000 0.981 182 R CB -0.287 30.032 30.300 0.032 0.000 0.870 182 R HN 0.572 nan 8.270 nan 0.000 0.451 183 K N -0.037 120.376 120.400 0.022 0.000 2.358 183 K HA 0.160 4.479 4.320 -0.000 0.000 0.197 183 K C 1.246 177.856 176.600 0.016 0.000 1.025 183 K CA 0.342 56.635 56.287 0.010 0.000 1.104 183 K CB 0.509 33.002 32.500 -0.012 0.000 0.855 183 K HN 0.013 nan 8.250 nan 0.000 0.531 184 S N 0.549 116.275 115.700 0.042 0.000 2.597 184 S HA 0.287 4.757 4.470 -0.000 0.000 0.224 184 S C 1.203 175.842 174.600 0.065 0.000 0.955 184 S CA 0.543 58.778 58.200 0.058 0.000 0.933 184 S CB 0.025 63.293 63.200 0.113 0.000 0.788 184 S HN 0.886 nan 8.310 nan 0.000 0.488 185 K N 0.658 121.089 120.400 0.052 0.000 2.975 185 K HA -0.169 4.151 4.320 -0.000 0.000 0.257 185 K C 1.169 177.801 176.600 0.052 0.000 1.005 185 K CA 1.332 57.645 56.287 0.044 0.000 0.738 185 K CB -2.911 29.609 32.500 0.033 0.000 1.236 185 K HN 1.517 nan 8.250 nan 0.000 0.483 186 G N -1.653 107.188 108.800 0.070 0.000 2.157 186 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.248 186 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.248 186 G C 0.760 175.707 174.900 0.079 0.000 0.979 186 G CA 0.634 45.775 45.100 0.068 0.000 0.650 186 G HN 0.815 nan 8.290 nan 0.000 0.529 187 K N -0.779 119.683 120.400 0.104 0.000 2.387 187 K HA 0.306 4.626 4.320 -0.000 0.000 0.198 187 K C -0.216 176.504 176.600 0.200 0.000 1.022 187 K CA -0.168 56.190 56.287 0.117 0.000 1.128 187 K CB 0.354 32.910 32.500 0.094 0.000 0.853 187 K HN 0.585 nan 8.250 nan 0.000 0.523 188 Y N 0.093 120.433 120.300 0.067 0.000 2.396 188 Y HA 0.479 5.029 4.550 -0.000 0.000 0.332 188 Y C -1.523 174.450 175.900 0.121 0.000 1.034 188 Y CA -1.273 56.884 58.100 0.095 0.000 1.057 188 Y CB 1.510 40.008 38.460 0.065 0.000 1.220 188 Y HN -0.023 nan 8.280 nan 0.000 0.440 189 A N 4.960 127.537 122.820 -0.404 0.000 2.355 189 A HA 0.666 4.986 4.320 -0.000 0.000 0.324 189 A C -2.413 174.928 177.584 -0.404 0.000 1.117 189 A CA -0.576 51.322 52.037 -0.232 0.000 0.785 189 A CB 0.903 19.835 19.000 -0.113 0.000 1.254 189 A HN 0.694 nan 8.150 nan 0.000 0.453 190 Y N 1.721 121.885 120.300 -0.226 0.000 2.364 190 Y HA 0.606 5.156 4.550 -0.000 0.000 0.340 190 Y C -1.014 174.892 175.900 0.010 0.000 0.975 190 Y CA -1.225 56.820 58.100 -0.092 0.000 1.089 190 Y CB 1.391 39.926 38.460 0.124 0.000 1.192 190 Y HN 0.560 nan 8.280 nan 0.000 0.454 191 L N 8.138 129.157 121.223 -0.340 0.000 2.257 191 L HA 0.569 4.909 4.340 -0.000 0.000 0.290 191 L C -0.605 175.938 176.870 -0.545 0.000 1.044 191 L CA -0.426 54.249 54.840 -0.275 0.000 0.810 191 L CB 0.532 42.568 42.059 -0.039 0.000 1.193 191 L HN 0.678 nan 8.230 nan 0.000 0.425 192 L N -0.019 120.987 121.223 -0.362 0.000 2.600 192 L HA 0.614 4.954 4.340 -0.000 0.000 0.257 192 L C -0.897 175.908 176.870 -0.109 0.000 1.048 192 L CA -1.104 53.566 54.840 -0.282 0.000 0.869 192 L CB 1.898 43.797 42.059 -0.267 0.000 1.482 192 L HN 0.345 nan 8.230 nan 0.000 0.408 193 E N 0.713 120.885 120.200 -0.046 0.000 2.384 193 E HA 0.065 4.415 4.350 -0.000 0.000 0.266 193 E C 0.952 177.579 176.600 0.046 0.000 1.012 193 E CA 0.488 56.873 56.400 -0.024 0.000 0.901 193 E CB 1.258 30.977 29.700 0.030 0.000 0.967 193 E HN 0.754 nan 8.360 nan 0.000 0.435 194 S N 1.835 117.533 115.700 -0.003 0.000 2.392 194 S HA -0.286 4.184 4.470 -0.000 0.000 0.232 194 S C 1.941 176.632 174.600 0.152 0.000 1.041 194 S CA 1.937 60.163 58.200 0.044 0.000 1.026 194 S CB -0.895 62.292 63.200 -0.021 0.000 0.845 194 S HN 0.735 nan 8.310 nan 0.000 0.465 195 T N 0.526 115.190 114.554 0.183 0.000 2.684 195 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 195 T C 1.754 176.818 174.700 0.608 0.000 1.036 195 T CA 1.645 63.977 62.100 0.387 0.000 1.148 195 T CB -0.615 68.524 68.868 0.450 0.000 0.863 195 T HN 0.306 nan 8.240 nan 0.000 0.436 196 M N 1.909 121.791 119.600 0.471 0.000 2.132 196 M HA 0.094 4.574 4.480 -0.000 0.000 0.263 196 M C 2.326 178.841 176.300 0.359 0.000 1.065 196 M CA 1.024 56.574 55.300 0.416 0.000 1.122 196 M CB -0.986 31.831 32.600 0.361 0.000 1.365 196 M HN 0.205 nan 8.290 nan 0.000 0.411 197 N N 0.600 119.468 118.700 0.281 0.000 2.043 197 N HA -0.183 4.557 4.740 -0.000 0.000 0.193 197 N C 1.532 177.179 175.510 0.228 0.000 1.037 197 N CA 1.680 54.861 53.050 0.218 0.000 0.851 197 N CB -0.103 38.475 38.487 0.150 0.000 1.027 197 N HN 0.471 nan 8.380 nan 0.000 0.422 198 E N -1.354 119.021 120.200 0.292 0.000 2.153 198 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 198 E C 1.632 178.443 176.600 0.351 0.000 0.988 198 E CA 0.790 57.393 56.400 0.338 0.000 0.811 198 E CB -0.202 29.741 29.700 0.404 0.000 0.746 198 E HN 0.502 nan 8.360 nan 0.000 0.466 199 Y N 1.248 121.667 120.300 0.197 0.000 2.153 199 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 199 Y C 1.918 177.772 175.900 -0.077 0.000 1.127 199 Y CA 1.181 59.177 58.100 -0.173 0.000 1.131 199 Y CB -0.086 38.040 38.460 -0.556 0.000 0.995 199 Y HN -0.064 nan 8.280 nan 0.000 0.505 200 I N 1.072 121.546 120.570 -0.159 0.000 2.361 200 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 200 I C 2.350 178.385 176.117 -0.136 0.000 1.133 200 I CA 1.663 62.836 61.300 -0.212 0.000 1.413 200 I CB -1.361 36.663 38.000 0.039 0.000 1.073 200 I HN 0.448 nan 8.210 nan 0.000 0.424 201 E N 0.609 120.794 120.200 -0.025 0.000 2.204 201 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 201 E C 1.183 177.778 176.600 -0.008 0.000 0.990 201 E CA 0.874 57.287 56.400 0.021 0.000 0.821 201 E CB 0.266 30.022 29.700 0.092 0.000 0.750 201 E HN 0.397 nan 8.360 nan 0.000 0.477 202 Q N 0.390 120.149 119.800 -0.068 0.000 2.201 202 Q HA 0.155 4.495 4.340 -0.000 0.000 0.217 202 Q C -0.473 175.434 176.000 -0.156 0.000 0.860 202 Q CA 0.109 55.877 55.803 -0.058 0.000 0.984 202 Q CB 0.739 29.486 28.738 0.016 0.000 1.095 202 Q HN 0.026 nan 8.270 nan 0.000 0.477 203 R N 0.606 120.981 120.500 -0.208 0.000 2.562 203 R HA 0.413 4.753 4.340 -0.000 0.000 0.298 203 R C 0.054 176.294 176.300 -0.100 0.000 0.961 203 R CA -0.631 55.345 56.100 -0.206 0.000 0.881 203 R CB 1.660 31.756 30.300 -0.341 0.000 1.159 203 R HN -0.006 nan 8.270 nan 0.000 0.450 204 K N 2.796 123.158 120.400 -0.063 0.000 2.380 204 K HA 0.060 4.379 4.320 -0.000 0.000 0.267 204 K C -1.316 175.268 176.600 -0.026 0.000 0.990 204 K CA -0.989 55.279 56.287 -0.031 0.000 0.946 204 K CB 0.476 32.966 32.500 -0.016 0.000 0.937 204 K HN 0.320 nan 8.250 nan 0.000 0.491 205 P HA 0.037 nan 4.420 nan 0.000 0.256 205 P C -0.661 176.638 177.300 -0.002 0.000 1.335 205 P CA 0.073 63.171 63.100 -0.004 0.000 0.808 205 P CB -0.474 31.228 31.700 0.003 0.000 1.305 206 c N 1.100 119.694 118.600 -0.009 0.000 4.167 206 c HA -0.119 4.451 4.570 -0.000 0.000 0.302 206 c C 1.079 175.175 174.090 0.010 0.000 1.384 206 c CA 0.921 57.248 56.329 -0.002 0.000 2.041 206 c CB -3.149 39.362 42.510 0.002 0.000 1.303 206 c HN 0.520 nan 8.230 nan 0.000 0.718 207 D N -0.485 119.923 120.400 0.014 0.000 2.440 207 D HA 0.186 4.826 4.640 -0.000 0.000 0.216 207 D C 0.535 176.856 176.300 0.034 0.000 1.150 207 D CA 0.760 54.774 54.000 0.023 0.000 0.832 207 D CB 0.092 40.905 40.800 0.023 0.000 0.992 207 D HN 0.712 nan 8.370 nan 0.000 0.502 208 T N -1.869 112.707 114.554 0.036 0.000 2.916 208 T HA 0.742 5.092 4.350 -0.000 0.000 0.292 208 T C -0.083 174.648 174.700 0.051 0.000 1.064 208 T CA -0.970 61.162 62.100 0.052 0.000 1.011 208 T CB 2.354 71.263 68.868 0.068 0.000 1.152 208 T HN 0.240 nan 8.240 nan 0.000 0.510 209 M N -0.236 119.400 119.600 0.059 0.000 2.534 209 M HA 0.580 5.060 4.480 -0.000 0.000 0.280 209 M C -1.509 174.828 176.300 0.062 0.000 1.217 209 M CA -1.083 54.252 55.300 0.058 0.000 0.893 209 M CB 2.348 34.975 32.600 0.045 0.000 1.730 209 M HN 0.714 nan 8.290 nan 0.000 0.483 210 K N 2.460 122.899 120.400 0.065 0.000 2.258 210 K HA 0.639 4.959 4.320 -0.000 0.000 0.284 210 K C -1.146 175.476 176.600 0.038 0.000 1.051 210 K CA -0.597 55.724 56.287 0.057 0.000 0.923 210 K CB 1.124 33.665 32.500 0.069 0.000 1.046 210 K HN 0.704 nan 8.250 nan 0.000 0.474 211 V N 0.625 120.554 119.914 0.025 0.000 2.769 211 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 211 V C 0.167 176.266 176.094 0.008 0.000 1.061 211 V CA 0.025 62.334 62.300 0.015 0.000 0.931 211 V CB 0.763 32.591 31.823 0.009 0.000 1.010 211 V HN 1.099 nan 8.190 nan 0.000 0.433 212 G N 1.869 110.674 108.800 0.007 0.000 2.829 212 G HA2 0.344 4.304 3.960 -0.000 0.000 0.628 212 G HA3 0.344 4.304 3.960 -0.000 0.000 0.628 212 G C 0.176 175.080 174.900 0.005 0.000 1.412 212 G CA -0.097 45.008 45.100 0.008 0.000 0.864 212 G HN 2.069 nan 8.290 nan 0.000 0.544 213 G N -0.366 108.439 108.800 0.007 0.000 2.547 213 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 213 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 213 G C 0.151 175.043 174.900 -0.013 0.000 1.211 213 G CA -0.197 44.901 45.100 -0.003 0.000 0.950 213 G HN 0.836 nan 8.290 nan 0.000 0.504 214 N N -0.806 117.871 118.700 -0.040 0.000 2.482 214 N HA 0.112 4.852 4.740 -0.000 0.000 0.260 214 N C 1.134 176.591 175.510 -0.088 0.000 1.236 214 N CA -0.583 52.416 53.050 -0.085 0.000 0.938 214 N CB 1.495 39.913 38.487 -0.116 0.000 1.128 214 N HN 0.147 nan 8.380 nan 0.000 0.448 215 L N 0.369 121.483 121.223 -0.182 0.000 2.341 215 L HA 0.051 4.391 4.340 -0.000 0.000 0.214 215 L C 0.619 177.338 176.870 -0.252 0.000 1.115 215 L CA 1.183 55.896 54.840 -0.210 0.000 0.820 215 L CB -0.621 41.108 42.059 -0.551 0.000 0.944 215 L HN 0.668 nan 8.230 nan 0.000 0.452 216 D N -3.825 116.372 120.400 -0.338 0.000 2.759 216 D HA 0.409 5.049 4.640 -0.000 0.000 0.321 216 D C -0.790 175.380 176.300 -0.218 0.000 1.267 216 D CA -0.745 53.099 54.000 -0.261 0.000 0.933 216 D CB 1.365 41.931 40.800 -0.391 0.000 1.431 216 D HN -0.263 nan 8.370 nan 0.000 0.504 217 S N -1.054 114.539 115.700 -0.178 0.000 2.733 217 S HA 0.638 5.108 4.470 -0.000 0.000 0.294 217 S C -1.032 173.457 174.600 -0.185 0.000 1.149 217 S CA -0.683 57.414 58.200 -0.172 0.000 1.034 217 S CB 0.133 63.259 63.200 -0.123 0.000 1.015 217 S HN 0.677 nan 8.310 nan 0.000 0.486 218 K N 2.498 122.757 120.400 -0.235 0.000 2.228 218 K HA 0.860 5.180 4.320 -0.000 0.000 0.261 218 K C -0.265 176.140 176.600 -0.325 0.000 0.941 218 K CA -1.209 54.927 56.287 -0.251 0.000 0.792 218 K CB 0.672 33.022 32.500 -0.250 0.000 1.495 218 K HN 0.654 nan 8.250 nan 0.000 0.387 219 G N -0.427 108.158 108.800 -0.358 0.000 2.684 219 G HA2 0.542 4.502 3.960 -0.000 0.000 0.290 219 G HA3 0.542 4.502 3.960 -0.000 0.000 0.290 219 G C -2.021 172.616 174.900 -0.438 0.000 1.425 219 G CA -0.648 44.175 45.100 -0.461 0.000 0.822 219 G HN 0.286 nan 8.290 nan 0.000 0.482 220 Y N -0.347 119.641 120.300 -0.519 0.000 2.334 220 Y HA 0.702 5.252 4.550 -0.000 0.000 0.328 220 Y C 0.916 176.452 175.900 -0.607 0.000 1.130 220 Y CA -0.826 56.915 58.100 -0.598 0.000 1.163 220 Y CB 2.013 39.958 38.460 -0.859 0.000 1.207 220 Y HN 0.726 nan 8.280 nan 0.000 0.471 221 G N 1.961 110.787 108.800 0.043 0.000 2.574 221 G HA2 0.627 4.587 3.960 -0.000 0.000 0.299 221 G HA3 0.627 4.587 3.960 -0.000 0.000 0.299 221 G C -1.375 173.905 174.900 0.633 0.000 1.298 221 G CA -0.955 44.352 45.100 0.346 0.000 0.952 221 G HN 0.555 nan 8.290 nan 0.000 0.477 222 I N 1.417 122.307 120.570 0.534 0.000 2.416 222 I HA 0.417 4.587 4.170 -0.000 0.000 0.288 222 I C 0.779 176.993 176.117 0.162 0.000 1.051 222 I CA -0.256 61.227 61.300 0.305 0.000 1.375 222 I CB 1.429 39.527 38.000 0.163 0.000 1.407 222 I HN 0.506 nan 8.210 nan 0.000 0.516 223 A N 5.137 127.955 122.820 -0.004 0.000 2.325 223 A HA 0.845 5.165 4.320 -0.000 0.000 0.333 223 A C -0.089 177.355 177.584 -0.233 0.000 1.155 223 A CA -0.389 51.472 52.037 -0.293 0.000 0.814 223 A CB 1.123 19.766 19.000 -0.595 0.000 1.206 223 A HN 0.726 nan 8.150 nan 0.000 0.482 224 T N -0.419 113.974 114.554 -0.267 0.000 2.896 224 T HA 0.731 5.081 4.350 -0.000 0.000 0.297 224 T C -3.203 171.357 174.700 -0.234 0.000 1.108 224 T CA -2.066 59.910 62.100 -0.207 0.000 1.004 224 T CB 1.476 70.257 68.868 -0.145 0.000 1.159 224 T HN 0.299 nan 8.240 nan 0.000 0.499 225 P HA 0.292 nan 4.420 nan 0.000 0.269 225 P C -0.468 176.730 177.300 -0.169 0.000 1.209 225 P CA -0.489 62.492 63.100 -0.198 0.000 0.776 225 P CB 0.338 31.942 31.700 -0.159 0.000 0.876 226 K N 2.353 122.649 120.400 -0.173 0.000 2.491 226 K HA 0.213 4.533 4.320 -0.000 0.000 0.279 226 K C 1.392 177.935 176.600 -0.096 0.000 1.026 226 K CA 1.757 57.966 56.287 -0.131 0.000 1.070 226 K CB -1.163 31.263 32.500 -0.124 0.000 0.887 226 K HN 0.724 nan 8.250 nan 0.000 0.481 227 G N 2.100 110.854 108.800 -0.077 0.000 2.179 227 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.260 227 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.260 227 G C 0.220 175.084 174.900 -0.059 0.000 0.977 227 G CA 0.434 45.499 45.100 -0.058 0.000 0.641 227 G HN 0.808 nan 8.290 nan 0.000 0.533 228 S N 0.360 116.015 115.700 -0.075 0.000 2.558 228 S HA 0.396 4.866 4.470 -0.000 0.000 0.288 228 S C 1.944 176.510 174.600 -0.057 0.000 1.318 228 S CA 1.022 59.177 58.200 -0.076 0.000 1.056 228 S CB 0.775 63.915 63.200 -0.100 0.000 0.853 228 S HN 1.592 nan 8.310 nan 0.000 0.505 229 S N 4.467 120.135 115.700 -0.053 0.000 2.522 229 S HA 0.064 4.534 4.470 -0.000 0.000 0.227 229 S C 1.540 176.123 174.600 -0.028 0.000 0.986 229 S CA 0.261 58.441 58.200 -0.034 0.000 0.929 229 S CB -0.390 62.793 63.200 -0.028 0.000 0.769 229 S HN 0.723 nan 8.310 nan 0.000 0.529 230 L N 1.009 122.201 121.223 -0.052 0.000 2.341 230 L HA 0.205 4.545 4.340 -0.000 0.000 0.214 230 L C 2.836 179.700 176.870 -0.009 0.000 1.115 230 L CA 0.565 55.381 54.840 -0.041 0.000 0.820 230 L CB -1.023 40.961 42.059 -0.126 0.000 0.944 230 L HN 0.493 nan 8.230 nan 0.000 0.452 231 G N 0.896 109.680 108.800 -0.026 0.000 2.574 231 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.220 231 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.220 231 G C 1.301 176.210 174.900 0.015 0.000 1.173 231 G CA 1.543 46.636 45.100 -0.012 0.000 0.772 231 G HN 0.402 nan 8.290 nan 0.000 0.585 232 N N 1.109 119.818 118.700 0.015 0.000 2.043 232 N HA -0.029 4.711 4.740 -0.000 0.000 0.193 232 N C 2.427 177.959 175.510 0.037 0.000 1.037 232 N CA 2.221 55.286 53.050 0.024 0.000 0.851 232 N CB -0.534 37.965 38.487 0.019 0.000 1.027 232 N HN 0.290 nan 8.380 nan 0.000 0.422 233 A N -0.056 122.794 122.820 0.049 0.000 1.902 233 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 233 A C 2.470 180.099 177.584 0.074 0.000 1.181 233 A CA 1.649 53.726 52.037 0.066 0.000 0.623 233 A CB -0.960 18.096 19.000 0.094 0.000 0.818 233 A HN 0.212 nan 8.150 nan 0.000 0.443 234 V N 0.797 120.762 119.914 0.085 0.000 2.332 234 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 234 V C 2.455 178.586 176.094 0.061 0.000 1.055 234 V CA 2.414 64.765 62.300 0.085 0.000 1.038 234 V CB -1.087 30.785 31.823 0.082 0.000 0.651 234 V HN 0.778 nan 8.190 nan 0.000 0.450 235 N N 0.207 118.941 118.700 0.057 0.000 2.084 235 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 235 N C 1.673 177.207 175.510 0.040 0.000 1.030 235 N CA 1.636 54.720 53.050 0.057 0.000 0.849 235 N CB -0.294 38.224 38.487 0.051 0.000 1.012 235 N HN 0.444 nan 8.380 nan 0.000 0.423 236 L N -0.375 120.867 121.223 0.030 0.000 2.083 236 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 236 L C 2.405 179.270 176.870 -0.008 0.000 1.083 236 L CA 1.125 55.974 54.840 0.016 0.000 0.752 236 L CB -0.611 41.460 42.059 0.020 0.000 0.899 236 L HN 0.255 nan 8.230 nan 0.000 0.433 237 A N -0.335 122.479 122.820 -0.010 0.000 1.930 237 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 237 A C 2.342 179.872 177.584 -0.090 0.000 1.175 237 A CA 1.471 53.463 52.037 -0.076 0.000 0.627 237 A CB -0.693 18.283 19.000 -0.039 0.000 0.815 237 A HN 0.177 nan 8.150 nan 0.000 0.443 238 V N 0.239 120.144 119.914 -0.016 0.000 2.343 238 V HA -0.254 3.865 4.120 -0.000 0.000 0.247 238 V C 2.562 178.667 176.094 0.017 0.000 1.051 238 V CA 1.937 64.251 62.300 0.023 0.000 1.036 238 V CB -0.718 31.167 31.823 0.104 0.000 0.654 238 V HN 0.571 nan 8.190 nan 0.000 0.451 239 L N -0.245 120.985 121.223 0.011 0.000 2.046 239 L HA -0.207 4.132 4.340 -0.000 0.000 0.208 239 L C 2.580 179.438 176.870 -0.020 0.000 1.077 239 L CA 1.958 56.802 54.840 0.006 0.000 0.747 239 L CB -0.631 41.433 42.059 0.008 0.000 0.896 239 L HN 0.326 nan 8.230 nan 0.000 0.432 240 K N 0.792 121.160 120.400 -0.054 0.000 2.026 240 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 240 K C 2.148 178.685 176.600 -0.105 0.000 1.048 240 K CA 1.252 57.487 56.287 -0.085 0.000 0.929 240 K CB -0.065 32.351 32.500 -0.140 0.000 0.713 240 K HN 0.219 nan 8.250 nan 0.000 0.439 241 L N 1.037 122.175 121.223 -0.141 0.000 2.131 241 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 241 L C 2.355 179.207 176.870 -0.030 0.000 1.092 241 L CA 1.039 55.811 54.840 -0.114 0.000 0.759 241 L CB -0.604 41.377 42.059 -0.130 0.000 0.903 241 L HN 0.339 nan 8.230 nan 0.000 0.435 242 N N 0.540 119.239 118.700 -0.001 0.000 2.135 242 N HA -0.181 4.558 4.740 -0.000 0.000 0.186 242 N C 1.735 177.253 175.510 0.015 0.000 1.027 242 N CA 1.355 54.423 53.050 0.030 0.000 0.849 242 N CB 0.065 38.580 38.487 0.045 0.000 1.002 242 N HN 0.261 nan 8.380 nan 0.000 0.425 243 E N -0.534 119.666 120.200 0.001 0.000 2.204 243 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 243 E C 1.255 177.855 176.600 0.001 0.000 0.990 243 E CA 0.701 57.101 56.400 0.000 0.000 0.821 243 E CB 0.053 29.750 29.700 -0.004 0.000 0.750 243 E HN 0.444 nan 8.360 nan 0.000 0.477 244 Q N -0.834 118.962 119.800 -0.006 0.000 2.444 244 Q HA 0.036 4.376 4.340 -0.000 0.000 0.206 244 Q C 1.236 177.243 176.000 0.011 0.000 0.948 244 Q CA 0.805 56.608 55.803 0.000 0.000 0.946 244 Q CB 1.103 29.835 28.738 -0.009 0.000 1.027 244 Q HN 0.432 nan 8.270 nan 0.000 0.513 245 G N 1.231 110.041 108.800 0.016 0.000 2.179 245 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 245 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 245 G C 0.708 175.632 174.900 0.040 0.000 0.977 245 G CA 0.547 45.664 45.100 0.029 0.000 0.641 245 G HN 0.400 nan 8.290 nan 0.000 0.533 246 L N 0.594 121.834 121.223 0.030 0.000 2.046 246 L HA 0.196 4.536 4.340 -0.000 0.000 0.208 246 L C 2.760 179.664 176.870 0.058 0.000 1.077 246 L CA 2.493 57.352 54.840 0.032 0.000 0.747 246 L CB -0.515 41.545 42.059 0.003 0.000 0.896 246 L HN 0.406 nan 8.230 nan 0.000 0.432 247 L N -0.645 120.625 121.223 0.079 0.000 2.042 247 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 247 L C 2.271 179.265 176.870 0.207 0.000 1.076 247 L CA 1.505 56.445 54.840 0.166 0.000 0.749 247 L CB -1.003 41.178 42.059 0.202 0.000 0.893 247 L HN 0.318 nan 8.230 nan 0.000 0.432 248 D N 0.086 120.567 120.400 0.134 0.000 2.144 248 D HA -0.190 4.450 4.640 -0.000 0.000 0.200 248 D C 2.096 178.482 176.300 0.143 0.000 0.978 248 D CA 1.116 55.188 54.000 0.120 0.000 0.833 248 D CB -0.022 40.823 40.800 0.074 0.000 0.961 248 D HN 0.291 nan 8.370 nan 0.000 0.470 249 K N 0.800 121.274 120.400 0.123 0.000 2.026 249 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 249 K C 2.293 178.995 176.600 0.169 0.000 1.048 249 K CA 0.674 57.031 56.287 0.117 0.000 0.929 249 K CB -0.091 32.455 32.500 0.077 0.000 0.713 249 K HN 0.076 nan 8.250 nan 0.000 0.439 250 L N 0.809 122.155 121.223 0.205 0.000 2.141 250 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 250 L C 2.683 179.926 176.870 0.622 0.000 1.094 250 L CA 1.197 56.230 54.840 0.322 0.000 0.763 250 L CB -0.358 41.734 42.059 0.055 0.000 0.908 250 L HN 0.256 nan 8.230 nan 0.000 0.437 251 K N 0.218 120.939 120.400 0.535 0.000 2.057 251 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 251 K C 1.912 178.741 176.600 0.382 0.000 1.050 251 K CA 1.197 57.700 56.287 0.360 0.000 0.935 251 K CB 0.086 32.553 32.500 -0.055 0.000 0.715 251 K HN 0.292 nan 8.250 nan 0.000 0.439 252 N N 1.300 120.191 118.700 0.317 0.000 2.166 252 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 252 N C 1.630 177.295 175.510 0.258 0.000 1.019 252 N CA 1.036 54.293 53.050 0.346 0.000 0.856 252 N CB -0.110 38.526 38.487 0.249 0.000 0.993 252 N HN 0.298 nan 8.380 nan 0.000 0.426 253 K N -0.001 120.504 120.400 0.175 0.000 2.026 253 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 253 K C 1.405 177.893 176.600 -0.186 0.000 1.048 253 K CA 1.250 57.495 56.287 -0.070 0.000 0.929 253 K CB -0.118 32.257 32.500 -0.208 0.000 0.713 253 K HN 0.173 nan 8.250 nan 0.000 0.439 254 W N -1.119 120.355 121.300 0.289 0.000 3.077 254 W HA 0.102 4.762 4.660 -0.000 0.000 0.266 254 W C 1.785 178.344 176.519 0.067 0.000 1.300 254 W CA -0.644 56.807 57.345 0.177 0.000 1.586 254 W CB 0.158 29.720 29.460 0.170 0.000 1.103 254 W HN 0.185 nan 8.180 nan 0.000 0.652 255 W N -2.296 119.007 121.300 0.005 0.000 2.850 255 W HA -0.001 4.659 4.660 -0.000 0.000 0.260 255 W C 1.279 177.500 176.519 -0.498 0.000 1.129 255 W CA 0.719 57.866 57.345 -0.330 0.000 1.587 255 W CB -0.473 28.470 29.460 -0.861 0.000 1.041 255 W HN -0.115 nan 8.180 nan 0.000 0.614 256 Y N 0.022 120.535 120.300 0.355 0.000 2.559 256 Y HA 0.049 4.599 4.550 -0.000 0.000 0.279 256 Y C 1.940 177.905 175.900 0.108 0.000 1.117 256 Y CA 0.129 58.346 58.100 0.194 0.000 1.263 256 Y CB -1.022 37.537 38.460 0.165 0.000 1.230 256 Y HN -0.259 nan 8.280 nan 0.000 0.528 257 D N 1.000 121.522 120.400 0.204 0.000 2.182 257 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 257 D C 1.812 178.138 176.300 0.042 0.000 0.986 257 D CA 1.886 55.942 54.000 0.093 0.000 0.847 257 D CB -0.084 40.733 40.800 0.028 0.000 0.942 257 D HN 0.431 nan 8.370 nan 0.000 0.467 258 K N 0.859 121.277 120.400 0.029 0.000 2.440 258 K HA 0.416 4.736 4.320 -0.000 0.000 0.206 258 K C 0.909 177.526 176.600 0.029 0.000 1.025 258 K CA 0.241 56.532 56.287 0.007 0.000 1.135 258 K CB -0.162 nan 32.500 nan 0.000 0.856 258 K HN 0.193 nan 8.250 nan 0.000 0.502 259 G N 0.464 109.299 108.800 0.059 0.000 2.414 259 G HA2 0.234 4.194 3.960 -0.000 0.000 0.236 259 G HA3 0.234 4.194 3.960 -0.000 0.000 0.236 259 G C 0.231 175.144 174.900 0.023 0.000 1.293 259 G CA -0.188 44.940 45.100 0.047 0.000 0.869 259 G HN 0.573 nan 8.290 nan 0.000 0.556 260 E N 0.171 120.367 120.200 -0.007 0.000 2.501 260 E HA 0.135 4.485 4.350 -0.000 0.000 0.201 260 E C 0.285 176.885 176.600 0.000 0.000 1.016 260 E CA -0.304 56.092 56.400 -0.006 0.000 0.920 260 E CB 0.412 30.098 29.700 -0.023 0.000 1.023 260 E HN 0.416 nan 8.360 nan 0.000 0.474 261 c N 0.000 118.606 118.600 0.011 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.339 56.329 0.017 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568