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 1usy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFLDFEKVF SFYSKATKKG FSPFFVPALE KAEEPAGNFF LDRKGNLFSI DATA SEQUENCE REDFTKTVLN HRKRYSPDSQ IKVWYADFVY RYSGSDLVAE YQLGLEKVPR DATA SEQUENCE NSLDDSLEVL EIIVESASEF FEGPVIVEIG HTGVYEDLLK EIPKDLHEKV DATA SEQUENCE LNLIDTKNLA EIEFLSHMKK IDLSRVEKII EDSIYRRSPE HLKTMDLPLS DATA SEQUENCE VREDLLSASS FLQEKFPTVS VEIDLTLART IEEYCGLIFT IYDTSSSRLV DATA SEQUENCE AAGGEYTVNG EKGVGGSIFL EGKTC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.336 55.300 0.061 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 D N 1.806 122.262 120.400 0.094 0.000 2.688 2 D HA 0.317 4.957 4.640 -0.001 0.000 0.228 2 D C -0.102 176.272 176.300 0.123 0.000 1.116 2 D CA 0.157 54.223 54.000 0.110 0.000 1.023 2 D CB -0.680 40.174 40.800 0.089 0.000 1.100 2 D HN 0.315 nan 8.370 nan 0.000 0.487 3 F N 1.714 121.668 119.950 0.006 0.000 2.626 3 F HA 0.115 4.642 4.527 -0.001 0.000 0.354 3 F C -0.205 175.578 175.800 -0.027 0.000 1.168 3 F CA 0.099 58.093 58.000 -0.011 0.000 1.368 3 F CB 0.540 39.532 39.000 -0.013 0.000 1.092 3 F HN 0.053 nan 8.300 nan 0.000 0.612 4 L N 5.710 126.256 121.223 -1.128 0.000 2.505 4 L HA 0.227 4.566 4.340 -0.001 0.000 0.266 4 L C -1.219 174.887 176.870 -1.273 0.000 0.954 4 L CA -0.707 53.600 54.840 -0.887 0.000 0.852 4 L CB 1.555 43.272 42.059 -0.570 0.000 1.282 4 L HN 0.633 nan 8.230 nan 0.000 0.403 5 D N 3.729 123.673 120.400 -0.760 0.000 2.542 5 D HA -0.082 4.557 4.640 -0.001 0.000 0.242 5 D C 1.072 177.193 176.300 -0.299 0.000 1.207 5 D CA 0.233 54.010 54.000 -0.371 0.000 1.172 5 D CB -0.271 40.453 40.800 -0.127 0.000 1.126 5 D HN 0.531 nan 8.370 nan 0.000 0.500 6 F N 1.822 121.531 119.950 -0.402 0.000 2.216 6 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 6 F C 2.057 177.806 175.800 -0.085 0.000 1.085 6 F CA 1.134 58.999 58.000 -0.225 0.000 1.326 6 F CB 0.252 39.136 39.000 -0.194 0.000 1.027 6 F HN 0.299 nan 8.300 nan 0.000 0.497 7 E N 0.055 120.283 120.200 0.047 0.000 2.219 7 E HA -0.274 4.076 4.350 -0.001 0.000 0.198 7 E C 2.007 178.572 176.600 -0.058 0.000 0.998 7 E CA 1.295 57.735 56.400 0.066 0.000 0.818 7 E CB 0.005 29.754 29.700 0.082 0.000 0.741 7 E HN 0.469 nan 8.360 nan 0.000 0.477 8 K N -0.466 119.765 120.400 -0.282 0.000 2.116 8 K HA -0.043 4.276 4.320 -0.001 0.000 0.203 8 K C 2.052 178.444 176.600 -0.347 0.000 1.052 8 K CA 0.718 56.671 56.287 -0.556 0.000 0.952 8 K CB 0.255 32.086 32.500 -1.115 0.000 0.729 8 K HN -0.001 nan 8.250 nan 0.000 0.446 9 V N 1.265 120.954 119.914 -0.375 0.000 2.343 9 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 9 V C 1.985 177.942 176.094 -0.227 0.000 1.051 9 V CA 1.659 63.783 62.300 -0.293 0.000 1.036 9 V CB -0.512 31.001 31.823 -0.516 0.000 0.654 9 V HN 0.247 nan 8.190 nan 0.000 0.451 10 F N 1.016 120.696 119.950 -0.450 0.000 2.186 10 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 10 F C 2.651 178.444 175.800 -0.011 0.000 1.090 10 F CA 1.713 59.603 58.000 -0.183 0.000 1.307 10 F CB -0.582 38.357 39.000 -0.103 0.000 1.019 10 F HN 0.092 nan 8.300 nan 0.000 0.489 11 S N -0.089 115.471 115.700 -0.233 0.000 2.356 11 S HA -0.250 4.219 4.470 -0.001 0.000 0.223 11 S C 2.098 176.571 174.600 -0.213 0.000 1.032 11 S CA 1.517 59.572 58.200 -0.242 0.000 1.005 11 S CB -1.003 62.258 63.200 0.103 0.000 0.867 11 S HN 0.484 nan 8.310 nan 0.000 0.449 12 F N 1.501 121.342 119.950 -0.183 0.000 2.095 12 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 12 F C 2.042 177.509 175.800 -0.555 0.000 1.104 12 F CA 1.871 59.708 58.000 -0.271 0.000 1.232 12 F CB -1.183 37.717 39.000 -0.167 0.000 0.987 12 F HN 0.463 nan 8.300 nan 0.000 0.475 13 Y N 0.706 120.528 120.300 -0.797 0.000 2.097 13 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 13 Y C 2.519 177.919 175.900 -0.833 0.000 1.152 13 Y CA 2.184 59.589 58.100 -1.157 0.000 1.136 13 Y CB -1.113 36.891 38.460 -0.760 0.000 0.975 13 Y HN 0.050 nan 8.280 nan 0.000 0.498 14 S N 0.748 115.875 115.700 -0.955 0.000 2.359 14 S HA -0.229 4.240 4.470 -0.001 0.000 0.224 14 S C 1.862 176.069 174.600 -0.654 0.000 1.035 14 S CA 1.751 59.442 58.200 -0.848 0.000 1.018 14 S CB -0.341 62.431 63.200 -0.714 0.000 0.876 14 S HN 0.481 nan 8.310 nan 0.000 0.448 15 K N 1.351 121.381 120.400 -0.615 0.000 2.032 15 K HA -0.094 4.226 4.320 -0.001 0.000 0.209 15 K C 2.467 178.736 176.600 -0.552 0.000 1.048 15 K CA 1.377 57.359 56.287 -0.510 0.000 0.927 15 K CB -0.407 31.800 32.500 -0.488 0.000 0.712 15 K HN 0.359 nan 8.250 nan 0.000 0.441 16 A N 1.101 123.418 122.820 -0.839 0.000 1.902 16 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 16 A C 2.293 179.742 177.584 -0.224 0.000 1.181 16 A CA 2.282 53.905 52.037 -0.691 0.000 0.623 16 A CB -0.980 17.360 19.000 -1.099 0.000 0.818 16 A HN 0.514 nan 8.150 nan 0.000 0.443 17 T N -2.291 112.026 114.554 -0.395 0.000 3.023 17 T HA -0.040 4.310 4.350 -0.001 0.000 0.266 17 T C 1.786 176.411 174.700 -0.126 0.000 1.093 17 T CA 1.565 63.556 62.100 -0.180 0.000 1.129 17 T CB -0.216 68.466 68.868 -0.311 0.000 0.899 17 T HN 0.488 nan 8.240 nan 0.000 0.491 18 K N 0.371 120.659 120.400 -0.185 0.000 2.155 18 K HA 0.029 4.349 4.320 -0.001 0.000 0.203 18 K C 1.523 178.091 176.600 -0.053 0.000 1.052 18 K CA 0.698 56.910 56.287 -0.124 0.000 0.948 18 K CB 0.134 32.538 32.500 -0.161 0.000 0.728 18 K HN 0.086 nan 8.250 nan 0.000 0.448 19 K N -0.453 119.949 120.400 0.002 0.000 2.387 19 K HA 0.113 4.432 4.320 -0.001 0.000 0.198 19 K C 0.487 177.121 176.600 0.056 0.000 1.022 19 K CA 0.641 56.980 56.287 0.086 0.000 1.128 19 K CB 0.886 33.521 32.500 0.225 0.000 0.853 19 K HN 0.400 nan 8.250 nan 0.000 0.523 20 G N 1.469 110.293 108.800 0.039 0.000 2.137 20 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.237 20 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.237 20 G C -0.227 174.621 174.900 -0.087 0.000 1.002 20 G CA -0.348 44.724 45.100 -0.047 0.000 0.702 20 G HN 0.164 nan 8.290 nan 0.000 0.515 21 F N 1.714 121.694 119.950 0.051 0.000 2.384 21 F HA 0.635 5.162 4.527 -0.001 0.000 0.338 21 F C 1.054 177.029 175.800 0.293 0.000 1.103 21 F CA -0.420 57.680 58.000 0.166 0.000 1.157 21 F CB 1.521 40.656 39.000 0.224 0.000 1.167 21 F HN 0.047 nan 8.300 nan 0.000 0.529 22 S N 2.883 118.780 115.700 0.328 0.000 2.654 22 S HA 0.519 4.988 4.470 -0.001 0.000 0.283 22 S C -2.668 171.888 174.600 -0.073 0.000 1.180 22 S CA -1.458 56.869 58.200 0.211 0.000 1.021 22 S CB 1.435 64.707 63.200 0.118 0.000 1.018 22 S HN 0.242 nan 8.310 nan 0.000 0.532 23 P HA 0.294 nan 4.420 nan 0.000 0.276 23 P C -1.163 176.032 177.300 -0.174 0.000 1.230 23 P CA -0.198 62.495 63.100 -0.678 0.000 0.776 23 P CB 0.174 31.754 31.700 -0.200 0.000 0.888 24 F N 4.931 124.613 119.950 -0.447 0.000 2.434 24 F HA 0.554 5.081 4.527 0.000 0.000 0.355 24 F C -1.586 174.030 175.800 -0.307 0.000 1.115 24 F CA -0.720 57.147 58.000 -0.220 0.000 1.010 24 F CB 0.327 39.211 39.000 -0.193 0.000 1.234 24 F HN 0.103 nan 8.300 nan 0.000 0.439 25 F N 5.863 125.489 119.950 -0.541 0.000 2.518 25 F HA 0.690 5.217 4.527 -0.001 0.000 0.323 25 F C -0.629 174.904 175.800 -0.445 0.000 1.129 25 F CA -1.126 56.663 58.000 -0.351 0.000 0.920 25 F CB 1.930 40.829 39.000 -0.168 0.000 1.160 25 F HN 0.320 nan 8.300 nan 0.000 0.440 26 V N 0.680 120.470 119.914 -0.207 0.000 3.147 26 V HA 0.759 4.879 4.120 -0.001 0.000 0.306 26 V C -2.728 173.360 176.094 -0.010 0.000 1.209 26 V CA -2.518 59.680 62.300 -0.170 0.000 1.023 26 V CB 1.553 33.158 31.823 -0.363 0.000 1.059 26 V HN 0.466 nan 8.190 nan 0.000 0.435 27 P HA 0.315 nan 4.420 nan 0.000 0.268 27 P C 0.850 178.150 177.300 0.001 0.000 1.208 27 P CA 0.436 63.548 63.100 0.020 0.000 0.777 27 P CB 0.858 32.559 31.700 0.002 0.000 0.875 28 A N 2.884 125.692 122.820 -0.020 0.000 1.972 28 A HA -0.033 4.286 4.320 -0.001 0.000 0.219 28 A C 0.981 178.450 177.584 -0.193 0.000 1.169 28 A CA 1.065 53.056 52.037 -0.077 0.000 0.635 28 A CB -0.560 18.382 19.000 -0.097 0.000 0.810 28 A HN 0.512 nan 8.150 nan 0.000 0.446 29 L N 0.367 121.464 121.223 -0.210 0.000 2.307 29 L HA 0.438 4.778 4.340 -0.001 0.000 0.284 29 L C -0.403 176.456 176.870 -0.018 0.000 1.023 29 L CA -0.352 54.360 54.840 -0.214 0.000 0.810 29 L CB 1.666 43.430 42.059 -0.492 0.000 1.231 29 L HN 0.313 nan 8.230 nan 0.000 0.423 30 E N 2.405 122.691 120.200 0.144 0.000 2.299 30 E HA 0.376 4.726 4.350 -0.001 0.000 0.265 30 E C -1.008 175.813 176.600 0.369 0.000 0.911 30 E CA -1.017 55.519 56.400 0.227 0.000 0.789 30 E CB 2.926 32.718 29.700 0.153 0.000 1.246 30 E HN 0.376 nan 8.360 nan 0.000 0.427 31 K N 0.603 121.148 120.400 0.240 0.000 2.319 31 K HA 0.415 4.734 4.320 -0.001 0.000 0.265 31 K C -0.799 175.795 176.600 -0.010 0.000 1.000 31 K CA 0.053 56.353 56.287 0.023 0.000 0.943 31 K CB 0.789 33.266 32.500 -0.037 0.000 0.950 31 K HN 0.494 nan 8.250 nan 0.000 0.485 32 A N 1.558 124.318 122.820 -0.099 0.000 2.539 32 A HA 0.217 4.537 4.320 -0.001 0.000 0.296 32 A C 0.241 177.751 177.584 -0.124 0.000 1.073 32 A CA -0.700 51.294 52.037 -0.072 0.000 0.700 32 A CB 1.162 20.144 19.000 -0.030 0.000 1.296 32 A HN 0.849 nan 8.150 nan 0.000 0.405 33 E N 0.583 120.727 120.200 -0.094 0.000 2.201 33 E HA 0.150 4.500 4.350 -0.001 0.000 0.193 33 E C -0.390 176.143 176.600 -0.111 0.000 0.957 33 E CA 0.539 56.880 56.400 -0.099 0.000 0.858 33 E CB 0.382 30.041 29.700 -0.069 0.000 0.816 33 E HN 0.605 nan 8.360 nan 0.000 0.475 34 E N 1.312 121.451 120.200 -0.101 0.000 2.383 34 E HA 0.431 4.780 4.350 -0.001 0.000 0.275 34 E C -2.709 173.819 176.600 -0.119 0.000 0.918 34 E CA -2.330 54.003 56.400 -0.112 0.000 0.764 34 E CB 1.930 31.586 29.700 -0.073 0.000 1.252 34 E HN -0.034 nan 8.360 nan 0.000 0.449 35 P HA 0.293 nan 4.420 nan 0.000 0.276 35 P C -1.021 176.300 177.300 0.035 0.000 1.230 35 P CA -0.273 62.732 63.100 -0.158 0.000 0.776 35 P CB 0.612 32.154 31.700 -0.264 0.000 0.888 36 A N 2.379 125.290 122.820 0.151 0.000 3.410 36 A HA 0.629 4.948 4.320 -0.001 0.000 0.276 36 A C 0.681 178.357 177.584 0.154 0.000 0.995 36 A CA 0.197 52.310 52.037 0.127 0.000 0.934 36 A CB -0.383 18.663 19.000 0.078 0.000 1.191 36 A HN 0.785 nan 8.150 nan 0.000 0.511 37 G N 1.315 110.210 108.800 0.159 0.000 2.596 37 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.258 37 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.258 37 G C -0.227 174.641 174.900 -0.054 0.000 1.207 37 G CA -0.164 44.964 45.100 0.046 0.000 0.954 37 G HN 0.788 nan 8.290 nan 0.000 0.551 38 N N 2.195 120.860 118.700 -0.058 0.000 2.440 38 N HA 0.521 5.261 4.740 -0.001 0.000 0.265 38 N C -0.189 175.335 175.510 0.025 0.000 1.239 38 N CA 1.469 54.445 53.050 -0.123 0.000 0.909 38 N CB 0.126 38.686 38.487 0.120 0.000 1.066 38 N HN 0.809 nan 8.380 nan 0.000 0.474 39 F N -0.012 119.874 119.950 -0.107 0.000 2.711 39 F HA 0.722 5.249 4.527 -0.001 0.000 0.313 39 F C -1.820 173.860 175.800 -0.199 0.000 1.141 39 F CA -1.785 56.222 58.000 0.011 0.000 0.941 39 F CB 0.867 39.886 39.000 0.031 0.000 1.349 39 F HN 0.067 nan 8.300 nan 0.000 0.464 40 F N 1.937 122.204 119.950 0.529 0.000 2.556 40 F HA 0.680 5.206 4.527 -0.001 0.000 0.314 40 F C -0.908 175.133 175.800 0.402 0.000 1.106 40 F CA -0.853 57.380 58.000 0.388 0.000 0.911 40 F CB 2.227 41.378 39.000 0.251 0.000 1.190 40 F HN 0.451 nan 8.300 nan 0.000 0.448 41 L N 3.575 125.066 121.223 0.448 0.000 2.322 41 L HA 0.430 4.769 4.340 -0.001 0.000 0.281 41 L C -0.828 176.210 176.870 0.279 0.000 1.014 41 L CA -0.833 54.181 54.840 0.291 0.000 0.815 41 L CB 1.663 43.835 42.059 0.188 0.000 1.247 41 L HN 0.637 nan 8.230 nan 0.000 0.421 42 D N 2.093 122.657 120.400 0.273 0.000 2.385 42 D HA 0.144 4.784 4.640 -0.001 0.000 0.254 42 D C 0.492 176.871 176.300 0.131 0.000 1.053 42 D CA -0.778 53.352 54.000 0.217 0.000 0.992 42 D CB 0.968 41.937 40.800 0.281 0.000 1.145 42 D HN 0.228 nan 8.370 nan 0.000 0.523 43 R N -0.221 120.338 120.500 0.099 0.000 2.386 43 R HA 0.025 4.364 4.340 -0.001 0.000 0.216 43 R C 0.345 176.677 176.300 0.053 0.000 1.119 43 R CA 0.343 56.482 56.100 0.065 0.000 1.158 43 R CB -0.116 30.215 30.300 0.052 0.000 1.057 43 R HN 0.400 nan 8.270 nan 0.000 0.489 44 K N -1.859 118.578 120.400 0.062 0.000 2.477 44 K HA 0.123 4.443 4.320 -0.001 0.000 0.208 44 K C 0.622 177.231 176.600 0.014 0.000 1.117 44 K CA 0.540 56.853 56.287 0.043 0.000 1.039 44 K CB 1.312 33.851 32.500 0.065 0.000 0.937 44 K HN 0.289 nan 8.250 nan 0.000 0.570 45 G N 1.427 110.230 108.800 0.005 0.000 2.195 45 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.246 45 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.246 45 G C -0.154 174.686 174.900 -0.101 0.000 0.984 45 G CA -0.264 44.812 45.100 -0.039 0.000 0.633 45 G HN 0.246 nan 8.290 nan 0.000 0.525 46 N N 0.230 118.861 118.700 -0.116 0.000 2.518 46 N HA 0.422 5.161 4.740 -0.001 0.000 0.266 46 N C -0.241 175.001 175.510 -0.447 0.000 1.196 46 N CA 0.193 53.027 53.050 -0.360 0.000 0.947 46 N CB 1.782 39.990 38.487 -0.465 0.000 1.098 46 N HN 0.432 nan 8.380 nan 0.000 0.450 47 L N 2.409 123.277 121.223 -0.592 0.000 2.346 47 L HA 0.570 4.909 4.340 -0.001 0.000 0.276 47 L C -1.357 175.188 176.870 -0.542 0.000 1.006 47 L CA -0.523 54.068 54.840 -0.414 0.000 0.817 47 L CB 0.722 42.572 42.059 -0.347 0.000 1.272 47 L HN 0.363 nan 8.230 nan 0.000 0.421 48 F N 1.666 121.691 119.950 0.125 0.000 2.588 48 F HA 0.598 5.125 4.527 -0.001 0.000 0.314 48 F C 0.197 176.144 175.800 0.246 0.000 1.069 48 F CA -0.618 57.466 58.000 0.140 0.000 0.931 48 F CB 2.373 41.437 39.000 0.106 0.000 1.260 48 F HN 0.460 nan 8.300 nan 0.000 0.465 49 S N 1.544 117.476 115.700 0.387 0.000 2.681 49 S HA 0.794 5.263 4.470 -0.001 0.000 0.299 49 S C -0.937 173.793 174.600 0.218 0.000 1.113 49 S CA -0.696 57.696 58.200 0.320 0.000 1.013 49 S CB 1.990 65.311 63.200 0.201 0.000 1.076 49 S HN 0.661 nan 8.310 nan 0.000 0.534 50 I N 0.724 121.399 120.570 0.174 0.000 2.603 50 I HA 0.455 4.624 4.170 -0.001 0.000 0.300 50 I C 0.355 176.471 176.117 -0.002 0.000 1.017 50 I CA -1.309 59.967 61.300 -0.039 0.000 1.098 50 I CB 1.645 39.527 38.000 -0.198 0.000 1.279 50 I HN 0.817 nan 8.210 nan 0.000 0.437 51 R N 5.449 125.919 120.500 -0.051 0.000 2.633 51 R HA -0.035 4.305 4.340 -0.001 0.000 0.357 51 R C 0.151 176.458 176.300 0.013 0.000 0.923 51 R CA 0.712 56.773 56.100 -0.065 0.000 1.046 51 R CB 0.189 30.388 30.300 -0.167 0.000 0.924 51 R HN 0.707 nan 8.270 nan 0.000 0.413 52 E N 1.711 121.905 120.200 -0.010 0.000 2.447 52 E HA 0.010 4.359 4.350 -0.001 0.000 0.204 52 E C -0.441 176.143 176.600 -0.027 0.000 0.977 52 E CA 0.114 56.527 56.400 0.023 0.000 0.950 52 E CB 0.591 30.328 29.700 0.062 0.000 0.975 52 E HN 0.493 nan 8.360 nan 0.000 0.496 53 D N -0.945 119.400 120.400 -0.091 0.000 2.738 53 D HA 0.024 4.663 4.640 -0.001 0.000 0.218 53 D C -0.130 176.071 176.300 -0.165 0.000 1.345 53 D CA -0.463 53.486 54.000 -0.085 0.000 0.943 53 D CB 0.626 41.390 40.800 -0.059 0.000 1.514 53 D HN -0.222 nan 8.370 nan 0.000 0.585 54 F N 1.873 121.706 119.950 -0.194 0.000 2.095 54 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 54 F C 2.757 178.358 175.800 -0.330 0.000 1.104 54 F CA 2.246 60.000 58.000 -0.410 0.000 1.232 54 F CB -0.496 37.867 39.000 -1.063 0.000 0.987 54 F HN 0.567 nan 8.300 nan 0.000 0.475 55 T N -1.418 113.114 114.554 -0.037 0.000 2.746 55 T HA -0.243 4.107 4.350 -0.001 0.000 0.267 55 T C 2.147 176.759 174.700 -0.146 0.000 1.039 55 T CA 1.747 63.783 62.100 -0.107 0.000 1.142 55 T CB -0.358 68.385 68.868 -0.208 0.000 0.866 55 T HN 0.216 nan 8.240 nan 0.000 0.444 56 K N -0.013 120.307 120.400 -0.134 0.000 2.097 56 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 56 K C 2.562 179.152 176.600 -0.017 0.000 1.049 56 K CA 1.839 58.072 56.287 -0.090 0.000 0.933 56 K CB -0.329 32.123 32.500 -0.080 0.000 0.717 56 K HN 0.387 nan 8.250 nan 0.000 0.442 57 T N 0.456 115.003 114.554 -0.011 0.000 2.701 57 T HA -0.110 4.240 4.350 -0.001 0.000 0.263 57 T C 1.852 176.639 174.700 0.144 0.000 1.040 57 T CA 1.302 63.460 62.100 0.096 0.000 1.147 57 T CB -0.155 68.714 68.868 0.001 0.000 0.865 57 T HN -0.056 nan 8.240 nan 0.000 0.426 58 V N 1.647 121.528 119.914 -0.056 0.000 2.324 58 V HA -0.162 3.958 4.120 -0.001 0.000 0.250 58 V C 2.428 178.486 176.094 -0.060 0.000 1.060 58 V CA 1.617 63.728 62.300 -0.314 0.000 1.042 58 V CB -0.682 30.869 31.823 -0.453 0.000 0.650 58 V HN 0.436 nan 8.190 nan 0.000 0.450 59 L N -0.482 120.739 121.223 -0.003 0.000 2.131 59 L HA -0.043 4.296 4.340 -0.001 0.000 0.206 59 L C 1.758 178.687 176.870 0.098 0.000 1.087 59 L CA 1.400 56.266 54.840 0.042 0.000 0.767 59 L CB -0.536 41.527 42.059 0.007 0.000 0.917 59 L HN 0.366 nan 8.230 nan 0.000 0.441 60 N N -1.334 117.437 118.700 0.118 0.000 2.421 60 N HA -0.060 4.679 4.740 -0.001 0.000 0.201 60 N C 1.027 176.618 175.510 0.135 0.000 1.198 60 N CA -0.065 53.051 53.050 0.109 0.000 0.838 60 N CB 0.216 38.751 38.487 0.080 0.000 1.011 60 N HN 0.344 nan 8.380 nan 0.000 0.463 61 H N -0.907 118.248 119.070 0.142 0.000 3.207 61 H HA 0.117 4.673 4.556 -0.001 0.000 0.237 61 H C 1.699 177.188 175.328 0.268 0.000 0.959 61 H CA 0.067 56.253 56.048 0.230 0.000 1.091 61 H CB 0.736 30.700 29.762 0.337 0.000 1.447 61 H HN 0.100 nan 8.280 nan 0.000 0.477 62 R N 1.421 122.093 120.500 0.286 0.000 2.153 62 R HA -0.037 4.303 4.340 -0.001 0.000 0.218 62 R C 1.488 177.933 176.300 0.242 0.000 1.072 62 R CA 0.575 56.782 56.100 0.180 0.000 0.990 62 R CB 0.255 30.591 30.300 0.060 0.000 0.889 62 R HN -0.080 nan 8.270 nan 0.000 0.452 63 K N 1.103 121.617 120.400 0.189 0.000 2.280 63 K HA -0.100 4.220 4.320 -0.001 0.000 0.202 63 K C 1.399 178.093 176.600 0.156 0.000 1.047 63 K CA 0.961 57.335 56.287 0.146 0.000 0.942 63 K CB -0.101 32.451 32.500 0.087 0.000 0.739 63 K HN 0.296 nan 8.250 nan 0.000 0.457 64 R N 0.029 120.648 120.500 0.197 0.000 2.514 64 R HA -0.003 4.337 4.340 -0.001 0.000 0.216 64 R C -0.324 175.936 176.300 -0.067 0.000 1.295 64 R CA 0.263 56.401 56.100 0.064 0.000 1.246 64 R CB -0.385 29.917 30.300 0.002 0.000 1.057 64 R HN 0.095 nan 8.270 nan 0.000 0.490 65 Y N -0.968 119.356 120.300 0.041 0.000 2.354 65 Y HA 0.057 4.606 4.550 -0.001 0.000 0.330 65 Y C 1.321 177.240 175.900 0.032 0.000 1.011 65 Y CA -0.761 57.364 58.100 0.041 0.000 1.099 65 Y CB 1.860 40.353 38.460 0.055 0.000 1.179 65 Y HN -0.017 nan 8.280 nan 0.000 0.442 66 S N 2.966 118.735 115.700 0.116 0.000 2.365 66 S HA -0.152 4.318 4.470 -0.001 0.000 0.221 66 S C -0.544 174.107 174.600 0.086 0.000 1.037 66 S CA 1.612 59.857 58.200 0.074 0.000 1.060 66 S CB -1.257 61.968 63.200 0.040 0.000 0.974 66 S HN 0.639 nan 8.310 nan 0.000 0.427 67 P HA 0.294 nan 4.420 nan 0.000 0.234 67 P C 0.190 177.533 177.300 0.072 0.000 1.167 67 P CA 1.366 64.508 63.100 0.071 0.000 0.763 67 P CB -0.082 31.658 31.700 0.067 0.000 0.835 68 D N -3.824 116.638 120.400 0.103 0.000 1.817 68 D HA -0.137 4.502 4.640 -0.001 0.000 0.232 68 D C -0.736 175.602 176.300 0.062 0.000 1.089 68 D CA 1.302 55.356 54.000 0.089 0.000 1.366 68 D CB -1.412 39.422 40.800 0.057 0.000 1.434 68 D HN 0.028 nan 8.370 nan 0.000 0.699 69 S N -0.835 114.884 115.700 0.032 0.000 2.971 69 S HA -0.174 4.295 4.470 -0.001 0.000 0.856 69 S C -0.542 174.037 174.600 -0.034 0.000 0.951 69 S CA 0.430 58.609 58.200 -0.035 0.000 1.380 69 S CB -0.299 62.811 63.200 -0.149 0.000 0.986 69 S HN 0.600 nan 8.310 nan 0.000 0.235 70 Q N 1.619 121.393 119.800 -0.043 0.000 2.360 70 Q HA 0.732 5.072 4.340 -0.001 0.000 0.254 70 Q C -0.957 175.005 176.000 -0.064 0.000 0.975 70 Q CA -0.270 55.505 55.803 -0.046 0.000 0.912 70 Q CB 0.698 29.411 28.738 -0.043 0.000 1.212 70 Q HN 0.578 nan 8.270 nan 0.000 0.452 71 I N 3.965 124.499 120.570 -0.060 0.000 2.377 71 I HA 0.385 4.555 4.170 -0.001 0.000 0.293 71 I C -0.720 175.360 176.117 -0.062 0.000 0.987 71 I CA -0.364 60.898 61.300 -0.063 0.000 1.185 71 I CB 1.308 39.271 38.000 -0.062 0.000 1.341 71 I HN 0.504 nan 8.210 nan 0.000 0.455 72 K N 6.124 126.478 120.400 -0.077 0.000 2.690 72 K HA 0.648 4.968 4.320 -0.001 0.000 0.243 72 K C -2.061 174.552 176.600 0.022 0.000 0.982 72 K CA -0.387 55.808 56.287 -0.153 0.000 0.955 72 K CB 1.743 34.008 32.500 -0.392 0.000 1.185 72 K HN 0.387 nan 8.250 nan 0.000 0.467 73 V N 5.358 125.455 119.914 0.306 0.000 2.932 73 V HA 0.600 4.719 4.120 -0.001 0.000 0.307 73 V C -1.542 174.794 176.094 0.403 0.000 1.147 73 V CA -0.603 61.867 62.300 0.282 0.000 0.951 73 V CB 1.687 33.548 31.823 0.064 0.000 1.031 73 V HN 0.750 nan 8.190 nan 0.000 0.426 74 W N 6.586 128.005 121.300 0.199 0.000 2.627 74 W HA 0.622 5.281 4.660 -0.001 0.000 0.339 74 W C -1.160 175.348 176.519 -0.020 0.000 1.058 74 W CA -0.747 56.577 57.345 -0.035 0.000 1.223 74 W CB 0.708 30.088 29.460 -0.133 0.000 1.389 74 W HN 0.757 nan 8.180 nan 0.000 0.541 75 Y N 0.921 121.225 120.300 0.005 0.000 3.113 75 Y HA 0.734 5.284 4.550 -0.001 0.000 0.327 75 Y C 0.441 176.194 175.900 -0.245 0.000 1.171 75 Y CA -1.022 56.763 58.100 -0.525 0.000 1.200 75 Y CB -0.882 36.874 38.460 -1.173 0.000 1.110 75 Y HN 0.835 nan 8.280 nan 0.000 0.794 76 A N 0.840 123.534 122.820 -0.211 0.000 3.087 76 A HA 0.259 4.579 4.320 -0.001 0.000 0.474 76 A C -1.233 176.086 177.584 -0.442 0.000 0.675 76 A CA -0.004 51.917 52.037 -0.194 0.000 1.004 76 A CB -1.698 17.485 19.000 0.304 0.000 2.624 76 A HN 0.742 nan 8.150 nan 0.000 0.584 77 D N -0.412 119.604 120.400 -0.640 0.000 2.738 77 D HA 0.592 5.231 4.640 -0.001 0.000 0.308 77 D C -0.821 175.190 176.300 -0.481 0.000 1.311 77 D CA -0.251 53.462 54.000 -0.477 0.000 0.799 77 D CB 0.870 41.740 40.800 0.118 0.000 1.332 77 D HN 0.240 nan 8.370 nan 0.000 0.441 78 F N 0.483 120.363 119.950 -0.117 0.000 2.429 78 F HA 0.366 4.892 4.527 -0.001 0.000 0.348 78 F C 0.736 176.385 175.800 -0.253 0.000 1.109 78 F CA -0.020 57.862 58.000 -0.196 0.000 1.232 78 F CB 1.142 39.953 39.000 -0.314 0.000 1.157 78 F HN -0.122 nan 8.300 nan 0.000 0.564 79 V N 3.945 123.821 119.914 -0.064 0.000 2.628 79 V HA 0.350 4.469 4.120 -0.001 0.000 0.306 79 V C -0.796 175.182 176.094 -0.193 0.000 1.045 79 V CA -1.025 61.224 62.300 -0.084 0.000 0.905 79 V CB 1.588 33.417 31.823 0.010 0.000 0.997 79 V HN 0.469 nan 8.190 nan 0.000 0.436 80 Y N 3.797 124.082 120.300 -0.024 0.000 2.496 80 Y HA 0.863 5.412 4.550 -0.001 0.000 0.331 80 Y C 0.467 176.325 175.900 -0.071 0.000 1.140 80 Y CA -0.823 57.241 58.100 -0.060 0.000 1.166 80 Y CB 1.586 39.983 38.460 -0.105 0.000 1.249 80 Y HN 0.688 nan 8.280 nan 0.000 0.479 81 R N 0.105 120.612 120.500 0.011 0.000 2.728 81 R HA 0.417 4.756 4.340 -0.001 0.000 0.274 81 R C -2.344 173.866 176.300 -0.150 0.000 1.032 81 R CA -0.945 55.145 56.100 -0.016 0.000 0.866 81 R CB 0.839 31.150 30.300 0.020 0.000 1.263 81 R HN 0.626 nan 8.270 nan 0.000 0.475 82 Y N 0.312 120.640 120.300 0.047 0.000 2.323 82 Y HA 0.419 4.969 4.550 -0.001 0.000 0.331 82 Y C 0.392 176.299 175.900 0.011 0.000 1.092 82 Y CA -0.152 57.965 58.100 0.029 0.000 1.150 82 Y CB 2.211 40.672 38.460 0.002 0.000 1.200 82 Y HN 0.637 nan 8.280 nan 0.000 0.472 83 S N 2.987 118.771 115.700 0.141 0.000 2.667 83 S HA 0.643 5.113 4.470 -0.001 0.000 0.304 83 S C 0.326 174.980 174.600 0.090 0.000 1.135 83 S CA 0.181 58.432 58.200 0.085 0.000 1.125 83 S CB -0.215 63.010 63.200 0.042 0.000 0.996 83 S HN 1.296 nan 8.310 nan 0.000 0.474 84 G N 4.138 112.984 108.800 0.077 0.000 2.523 84 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.271 84 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.271 84 G C 0.574 175.519 174.900 0.074 0.000 1.146 84 G CA 0.155 45.288 45.100 0.054 0.000 0.961 84 G HN 1.522 nan 8.290 nan 0.000 0.549 85 S N 1.577 117.320 115.700 0.070 0.000 2.572 85 S HA 0.379 4.849 4.470 -0.001 0.000 0.228 85 S C -0.227 174.490 174.600 0.194 0.000 0.963 85 S CA 0.250 58.496 58.200 0.077 0.000 0.939 85 S CB 0.407 63.615 63.200 0.013 0.000 0.804 85 S HN 0.568 nan 8.310 nan 0.000 0.480 86 D N 1.533 122.056 120.400 0.205 0.000 2.192 86 D HA 0.274 4.914 4.640 -0.001 0.000 0.246 86 D C -0.682 175.674 176.300 0.094 0.000 1.042 86 D CA -0.414 53.677 54.000 0.152 0.000 0.847 86 D CB 1.775 42.620 40.800 0.076 0.000 1.186 86 D HN 0.135 nan 8.370 nan 0.000 0.461 87 L N 2.690 123.906 121.223 -0.011 0.000 2.319 87 L HA 0.229 4.569 4.340 -0.001 0.000 0.280 87 L C -0.009 176.809 176.870 -0.086 0.000 1.099 87 L CA -0.279 54.426 54.840 -0.225 0.000 0.828 87 L CB 0.914 42.887 42.059 -0.143 0.000 1.150 87 L HN 0.215 nan 8.230 nan 0.000 0.442 88 V N 1.930 121.786 119.914 -0.097 0.000 3.158 88 V HA 1.011 5.130 4.120 -0.001 0.000 0.315 88 V C -0.541 175.500 176.094 -0.088 0.000 1.148 88 V CA -0.710 61.556 62.300 -0.058 0.000 1.042 88 V CB 1.790 33.595 31.823 -0.030 0.000 1.101 88 V HN 0.839 nan 8.190 nan 0.000 0.448 89 A N 1.075 123.821 122.820 -0.124 0.000 2.517 89 A HA 0.843 5.163 4.320 -0.001 0.000 0.297 89 A C -1.044 176.567 177.584 0.044 0.000 1.050 89 A CA -0.377 51.511 52.037 -0.250 0.000 0.694 89 A CB 1.845 20.477 19.000 -0.614 0.000 1.277 89 A HN 1.273 nan 8.150 nan 0.000 0.400 90 E N 0.845 121.121 120.200 0.127 0.000 2.248 90 E HA 0.532 4.882 4.350 -0.001 0.000 0.267 90 E C -1.870 174.864 176.600 0.224 0.000 0.877 90 E CA -0.506 56.029 56.400 0.224 0.000 0.759 90 E CB 1.238 31.020 29.700 0.137 0.000 1.182 90 E HN 0.586 nan 8.360 nan 0.000 0.418 91 Y N 3.570 123.851 120.300 -0.032 0.000 2.436 91 Y HA 0.256 4.806 4.550 -0.000 0.000 0.343 91 Y C -0.497 175.364 175.900 -0.065 0.000 1.008 91 Y CA 0.241 58.139 58.100 -0.338 0.000 1.241 91 Y CB 0.660 38.767 38.460 -0.588 0.000 1.153 91 Y HN 0.504 nan 8.280 nan 0.000 0.521 92 Q N 6.067 125.743 119.800 -0.207 0.000 2.342 92 Q HA 0.513 4.852 4.340 -0.001 0.000 0.267 92 Q C -1.417 174.465 176.000 -0.198 0.000 1.038 92 Q CA -1.007 54.779 55.803 -0.028 0.000 0.832 92 Q CB 2.615 31.488 28.738 0.225 0.000 1.323 92 Q HN 0.670 nan 8.270 nan 0.000 0.448 93 L N 1.498 122.522 121.223 -0.332 0.000 2.272 93 L HA 0.770 5.110 4.340 -0.001 0.000 0.289 93 L C 0.259 176.631 176.870 -0.830 0.000 1.032 93 L CA -0.492 53.928 54.840 -0.700 0.000 0.810 93 L CB 1.359 42.727 42.059 -1.151 0.000 1.205 93 L HN 0.732 nan 8.230 nan 0.000 0.422 94 G N 3.395 111.464 108.800 -1.219 0.000 2.725 94 G HA2 0.812 4.772 3.960 -0.001 0.000 0.288 94 G HA3 0.812 4.772 3.960 -0.001 0.000 0.288 94 G C -1.499 172.897 174.900 -0.839 0.000 1.399 94 G CA -0.601 43.795 45.100 -1.174 0.000 0.859 94 G HN 0.345 nan 8.290 nan 0.000 0.479 95 L N -0.571 120.478 121.223 -0.290 0.000 2.350 95 L HA 0.810 5.150 4.340 -0.001 0.000 0.260 95 L C -0.967 176.023 176.870 0.199 0.000 1.015 95 L CA -0.957 53.840 54.840 -0.070 0.000 0.821 95 L CB 2.643 44.564 42.059 -0.231 0.000 1.370 95 L HN 0.409 nan 8.230 nan 0.000 0.416 96 E N 1.648 122.037 120.200 0.314 0.000 2.311 96 E HA 0.404 4.754 4.350 -0.001 0.000 0.281 96 E C -1.561 175.223 176.600 0.307 0.000 0.905 96 E CA -0.626 55.965 56.400 0.319 0.000 0.778 96 E CB 2.148 31.982 29.700 0.223 0.000 1.240 96 E HN 0.389 nan 8.360 nan 0.000 0.410 97 K N 2.321 122.874 120.400 0.255 0.000 2.471 97 K HA 0.695 5.015 4.320 -0.001 0.000 0.252 97 K C -1.666 174.964 176.600 0.050 0.000 0.938 97 K CA -0.703 55.654 56.287 0.116 0.000 0.796 97 K CB 1.394 33.939 32.500 0.076 0.000 1.161 97 K HN 0.264 nan 8.250 nan 0.000 0.425 98 V N 6.277 126.204 119.914 0.022 0.000 2.524 98 V HA 0.432 4.551 4.120 -0.001 0.000 0.297 98 V C -2.466 173.617 176.094 -0.019 0.000 1.035 98 V CA -1.647 60.656 62.300 0.004 0.000 0.867 98 V CB 1.698 33.559 31.823 0.063 0.000 1.004 98 V HN 0.785 nan 8.190 nan 0.000 0.426 99 P HA 0.419 nan 4.420 nan 0.000 0.284 99 P C -0.948 176.313 177.300 -0.065 0.000 1.258 99 P CA -0.863 62.211 63.100 -0.043 0.000 0.824 99 P CB 0.973 32.653 31.700 -0.033 0.000 1.038 100 R N 2.455 122.904 120.500 -0.085 0.000 2.205 100 R HA 0.236 4.575 4.340 -0.001 0.000 0.342 100 R C 0.264 176.528 176.300 -0.061 0.000 1.058 100 R CA -0.039 56.011 56.100 -0.085 0.000 0.904 100 R CB -0.611 29.615 30.300 -0.122 0.000 1.089 100 R HN 0.403 nan 8.270 nan 0.000 0.471 101 N N 1.011 119.678 118.700 -0.054 0.000 2.396 101 N HA -0.103 4.636 4.740 -0.001 0.000 0.180 101 N C -0.297 175.189 175.510 -0.040 0.000 1.028 101 N CA 1.023 54.047 53.050 -0.044 0.000 0.893 101 N CB 0.252 38.712 38.487 -0.046 0.000 0.967 101 N HN 0.649 nan 8.380 nan 0.000 0.440 102 S N -1.858 113.815 115.700 -0.045 0.000 2.715 102 S HA 0.158 4.627 4.470 -0.001 0.000 0.284 102 S C 0.223 174.793 174.600 -0.049 0.000 1.216 102 S CA -0.857 57.318 58.200 -0.042 0.000 0.970 102 S CB 0.596 63.769 63.200 -0.045 0.000 1.273 102 S HN -0.091 nan 8.310 nan 0.000 0.509 103 L N 1.164 122.355 121.223 -0.052 0.000 2.162 103 L HA 0.021 4.361 4.340 -0.001 0.000 0.205 103 L C 1.599 178.401 176.870 -0.113 0.000 1.086 103 L CA 1.464 56.264 54.840 -0.066 0.000 0.778 103 L CB -0.699 41.327 42.059 -0.056 0.000 0.928 103 L HN 0.684 nan 8.230 nan 0.000 0.446 104 D N 0.452 120.780 120.400 -0.121 0.000 2.191 104 D HA -0.243 4.397 4.640 -0.001 0.000 0.195 104 D C 1.564 177.779 176.300 -0.141 0.000 1.003 104 D CA 1.542 55.447 54.000 -0.159 0.000 0.867 104 D CB -0.152 40.578 40.800 -0.116 0.000 0.926 104 D HN 0.357 nan 8.370 nan 0.000 0.450 105 D N -0.653 119.692 120.400 -0.091 0.000 2.117 105 D HA -0.039 4.601 4.640 -0.001 0.000 0.198 105 D C 2.140 178.420 176.300 -0.034 0.000 0.982 105 D CA 0.869 54.836 54.000 -0.054 0.000 0.828 105 D CB -0.253 40.519 40.800 -0.048 0.000 0.967 105 D HN 0.030 nan 8.370 nan 0.000 0.464 106 S N 0.310 115.977 115.700 -0.054 0.000 2.348 106 S HA -0.086 4.383 4.470 -0.001 0.000 0.221 106 S C 2.152 176.710 174.600 -0.070 0.000 1.033 106 S CA 0.619 58.802 58.200 -0.029 0.000 1.010 106 S CB -0.433 62.752 63.200 -0.026 0.000 0.891 106 S HN 0.230 nan 8.310 nan 0.000 0.442 107 L N 1.341 122.460 121.223 -0.173 0.000 2.089 107 L HA -0.220 4.120 4.340 -0.001 0.000 0.213 107 L C 2.664 179.398 176.870 -0.227 0.000 1.079 107 L CA 1.530 56.172 54.840 -0.330 0.000 0.758 107 L CB -0.626 40.967 42.059 -0.777 0.000 0.891 107 L HN 0.413 nan 8.230 nan 0.000 0.433 108 E N 0.166 120.282 120.200 -0.141 0.000 2.051 108 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 108 E C 2.277 178.903 176.600 0.043 0.000 0.991 108 E CA 1.450 57.847 56.400 -0.005 0.000 0.799 108 E CB 0.098 29.827 29.700 0.049 0.000 0.748 108 E HN 0.249 nan 8.360 nan 0.000 0.449 109 V N 1.196 121.140 119.914 0.049 0.000 2.332 109 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 109 V C 2.431 178.473 176.094 -0.087 0.000 1.055 109 V CA 1.548 63.859 62.300 0.019 0.000 1.038 109 V CB -0.395 31.492 31.823 0.106 0.000 0.651 109 V HN 0.355 nan 8.190 nan 0.000 0.450 110 L N -0.326 120.809 121.223 -0.147 0.000 2.083 110 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 110 L C 2.613 179.419 176.870 -0.107 0.000 1.083 110 L CA 1.831 56.482 54.840 -0.316 0.000 0.752 110 L CB -0.467 41.428 42.059 -0.273 0.000 0.899 110 L HN 0.444 nan 8.230 nan 0.000 0.433 111 E N 0.566 120.849 120.200 0.139 0.000 2.085 111 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 111 E C 2.212 178.860 176.600 0.081 0.000 0.994 111 E CA 1.474 58.041 56.400 0.278 0.000 0.801 111 E CB -0.012 29.920 29.700 0.387 0.000 0.743 111 E HN 0.484 nan 8.360 nan 0.000 0.453 112 I N -0.057 120.487 120.570 -0.043 0.000 2.277 112 I HA -0.210 3.959 4.170 -0.001 0.000 0.243 112 I C 2.171 178.213 176.117 -0.124 0.000 1.094 112 I CA 0.370 61.594 61.300 -0.126 0.000 1.393 112 I CB -0.053 37.791 38.000 -0.261 0.000 1.078 112 I HN 0.150 nan 8.210 nan 0.000 0.417 113 I N -0.021 120.475 120.570 -0.124 0.000 2.179 113 I HA -0.243 3.927 4.170 -0.001 0.000 0.242 113 I C 2.411 178.382 176.117 -0.243 0.000 1.088 113 I CA 1.445 62.668 61.300 -0.129 0.000 1.357 113 I CB -0.400 37.540 38.000 -0.101 0.000 1.051 113 I HN -0.049 nan 8.210 nan 0.000 0.409 114 V N 0.155 119.858 119.914 -0.351 0.000 2.358 114 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 114 V C 2.478 178.211 176.094 -0.601 0.000 1.047 114 V CA 2.041 64.022 62.300 -0.532 0.000 1.035 114 V CB -0.581 30.772 31.823 -0.783 0.000 0.658 114 V HN 0.513 nan 8.190 nan 0.000 0.452 115 E N -0.186 119.735 120.200 -0.465 0.000 2.106 115 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 115 E C 2.318 178.715 176.600 -0.338 0.000 0.984 115 E CA 1.399 57.649 56.400 -0.250 0.000 0.806 115 E CB -0.001 29.719 29.700 0.034 0.000 0.750 115 E HN 0.595 nan 8.360 nan 0.000 0.458 116 S N 0.571 116.011 115.700 -0.432 0.000 2.368 116 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 116 S C 2.057 176.088 174.600 -0.948 0.000 1.030 116 S CA 1.012 58.679 58.200 -0.888 0.000 0.999 116 S CB -0.209 62.580 63.200 -0.687 0.000 0.844 116 S HN 0.464 nan 8.310 nan 0.000 0.459 117 A N 1.730 124.312 122.820 -0.396 0.000 1.933 117 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 117 A C 2.341 179.946 177.584 0.035 0.000 1.175 117 A CA 1.963 53.996 52.037 -0.008 0.000 0.628 117 A CB -0.917 18.099 19.000 0.028 0.000 0.814 117 A HN 0.617 nan 8.150 nan 0.000 0.444 118 S N -0.115 115.504 115.700 -0.135 0.000 2.447 118 S HA -0.126 4.343 4.470 -0.001 0.000 0.233 118 S C 1.500 176.079 174.600 -0.035 0.000 1.006 118 S CA 1.272 59.433 58.200 -0.066 0.000 0.957 118 S CB -0.352 62.783 63.200 -0.109 0.000 0.773 118 S HN 0.702 nan 8.310 nan 0.000 0.507 119 E N 0.269 120.389 120.200 -0.133 0.000 2.166 119 E HA 0.127 4.476 4.350 -0.001 0.000 0.192 119 E C 1.499 178.159 176.600 0.100 0.000 0.967 119 E CA 0.516 56.887 56.400 -0.049 0.000 0.840 119 E CB -0.289 29.348 29.700 -0.105 0.000 0.795 119 E HN 0.689 nan 8.360 nan 0.000 0.470 120 F N 0.063 119.889 119.950 -0.207 0.000 2.710 120 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 120 F C 0.393 175.738 175.800 -0.757 0.000 1.137 120 F CA -0.017 57.659 58.000 -0.539 0.000 1.444 120 F CB 0.322 38.837 39.000 -0.808 0.000 1.111 120 F HN -0.126 nan 8.300 nan 0.000 0.580 121 F N -0.492 119.552 119.950 0.156 0.000 2.556 121 F HA 0.301 4.828 4.527 -0.001 0.000 0.314 121 F C 0.845 176.683 175.800 0.064 0.000 1.106 121 F CA -1.173 56.886 58.000 0.098 0.000 0.911 121 F CB 1.204 40.251 39.000 0.078 0.000 1.190 121 F HN -0.396 nan 8.300 nan 0.000 0.448 122 E N 1.884 122.235 120.200 0.251 0.000 1.999 122 E HA 0.073 4.422 4.350 -0.001 0.000 0.194 122 E C 1.296 177.971 176.600 0.124 0.000 0.995 122 E CA 0.915 57.403 56.400 0.147 0.000 0.825 122 E CB -0.522 29.249 29.700 0.118 0.000 0.777 122 E HN 0.758 nan 8.360 nan 0.000 0.459 123 G N 1.623 110.493 108.800 0.116 0.000 2.664 123 G HA2 0.147 4.107 3.960 -0.001 0.000 0.242 123 G HA3 0.147 4.107 3.960 -0.001 0.000 0.242 123 G C -2.325 172.618 174.900 0.071 0.000 1.225 123 G CA -0.805 44.342 45.100 0.078 0.000 0.849 123 G HN 0.077 nan 8.290 nan 0.000 0.581 124 P HA 0.090 nan 4.420 nan 0.000 0.261 124 P C 0.301 177.627 177.300 0.044 0.000 1.173 124 P CA -0.071 63.054 63.100 0.042 0.000 0.760 124 P CB 0.690 32.409 31.700 0.031 0.000 0.783 125 V N 3.938 123.874 119.914 0.036 0.000 2.509 125 V HA 0.450 4.570 4.120 -0.001 0.000 0.284 125 V C -0.280 175.834 176.094 0.033 0.000 1.047 125 V CA -0.473 61.844 62.300 0.028 0.000 0.952 125 V CB 0.481 32.305 31.823 0.002 0.000 0.988 125 V HN 0.255 nan 8.190 nan 0.000 0.469 126 I N 6.285 126.903 120.570 0.080 0.000 2.336 126 I HA 0.463 4.633 4.170 -0.001 0.000 0.292 126 I C -0.093 176.103 176.117 0.132 0.000 0.991 126 I CA -0.788 60.576 61.300 0.107 0.000 1.227 126 I CB 1.925 40.004 38.000 0.131 0.000 1.366 126 I HN 0.749 nan 8.210 nan 0.000 0.466 127 V N 3.667 123.628 119.914 0.078 0.000 2.313 127 V HA 0.484 4.604 4.120 -0.001 0.000 0.278 127 V C -0.314 175.853 176.094 0.120 0.000 1.017 127 V CA -0.403 61.941 62.300 0.073 0.000 0.823 127 V CB 1.256 33.063 31.823 -0.027 0.000 1.010 127 V HN 0.863 nan 8.190 nan 0.000 0.443 128 E N 5.076 125.389 120.200 0.188 0.000 2.146 128 E HA 0.616 4.966 4.350 -0.001 0.000 0.282 128 E C -1.164 175.536 176.600 0.167 0.000 0.989 128 E CA -0.764 55.746 56.400 0.183 0.000 0.799 128 E CB 1.499 31.357 29.700 0.262 0.000 1.088 128 E HN 0.844 nan 8.360 nan 0.000 0.397 129 I N 3.180 123.831 120.570 0.134 0.000 2.562 129 I HA 0.595 4.765 4.170 -0.001 0.000 0.301 129 I C 0.575 176.759 176.117 0.112 0.000 1.003 129 I CA -0.417 60.963 61.300 0.133 0.000 1.127 129 I CB 2.197 40.271 38.000 0.123 0.000 1.304 129 I HN 0.620 nan 8.210 nan 0.000 0.446 130 G N 1.794 110.657 108.800 0.104 0.000 2.921 130 G HA2 0.648 4.608 3.960 -0.001 0.000 0.291 130 G HA3 0.648 4.608 3.960 -0.001 0.000 0.291 130 G C -2.043 172.940 174.900 0.138 0.000 1.370 130 G CA -0.439 44.728 45.100 0.111 0.000 0.847 130 G HN 0.649 nan 8.290 nan 0.000 0.532 131 H N -1.786 117.306 119.070 0.037 0.000 3.029 131 H HA 0.417 4.973 4.556 -0.001 0.000 0.358 131 H C 0.582 175.946 175.328 0.060 0.000 1.129 131 H CA -0.356 55.715 56.048 0.039 0.000 1.230 131 H CB 2.274 32.040 29.762 0.007 0.000 1.827 131 H HN 0.394 nan 8.280 nan 0.000 0.530 132 T N 2.164 116.901 114.554 0.306 0.000 2.995 132 T HA -0.028 4.322 4.350 -0.001 0.000 0.269 132 T C 1.960 176.900 174.700 0.400 0.000 1.091 132 T CA 1.326 63.663 62.100 0.395 0.000 1.128 132 T CB -0.299 68.721 68.868 0.253 0.000 0.891 132 T HN 0.778 nan 8.240 nan 0.000 0.492 133 G N 0.313 109.428 108.800 0.525 0.000 2.534 133 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.217 133 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.217 133 G C 1.604 176.493 174.900 -0.019 0.000 1.128 133 G CA 0.247 45.460 45.100 0.188 0.000 0.784 133 G HN 0.425 nan 8.290 nan 0.000 0.542 134 V N -0.108 119.718 119.914 -0.147 0.000 2.626 134 V HA -0.108 4.012 4.120 -0.001 0.000 0.252 134 V C 2.266 178.180 176.094 -0.301 0.000 1.067 134 V CA 1.362 63.477 62.300 -0.307 0.000 1.081 134 V CB -0.443 31.110 31.823 -0.450 0.000 0.686 134 V HN 0.523 nan 8.190 nan 0.000 0.468 135 Y N 0.483 120.801 120.300 0.030 0.000 2.337 135 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 135 Y C 2.492 178.376 175.900 -0.026 0.000 1.123 135 Y CA 1.011 59.113 58.100 0.003 0.000 1.201 135 Y CB -0.379 38.084 38.460 0.006 0.000 1.011 135 Y HN 0.328 nan 8.280 nan 0.000 0.545 136 E N 0.363 120.626 120.200 0.105 0.000 2.049 136 E HA -0.266 4.084 4.350 -0.001 0.000 0.198 136 E C 1.609 178.223 176.600 0.023 0.000 1.007 136 E CA 1.490 57.916 56.400 0.044 0.000 0.809 136 E CB -0.413 29.312 29.700 0.042 0.000 0.749 136 E HN 0.495 nan 8.360 nan 0.000 0.450 137 D N 0.915 121.322 120.400 0.011 0.000 2.120 137 D HA -0.186 4.454 4.640 -0.001 0.000 0.191 137 D C 2.160 178.469 176.300 0.014 0.000 0.994 137 D CA 1.026 55.026 54.000 0.001 0.000 0.838 137 D CB -0.114 40.669 40.800 -0.028 0.000 0.976 137 D HN -0.046 nan 8.370 nan 0.000 0.447 138 L N 0.797 122.027 121.223 0.011 0.000 2.017 138 L HA -0.260 4.079 4.340 -0.001 0.000 0.234 138 L C 2.691 179.599 176.870 0.063 0.000 1.097 138 L CA 1.665 56.528 54.840 0.039 0.000 0.816 138 L CB -1.206 40.892 42.059 0.066 0.000 0.914 138 L HN 0.235 nan 8.230 nan 0.000 0.444 139 L N -0.475 120.780 121.223 0.054 0.000 2.450 139 L HA -0.199 4.140 4.340 -0.001 0.000 0.224 139 L C 2.477 179.446 176.870 0.166 0.000 1.149 139 L CA 1.122 56.006 54.840 0.074 0.000 0.816 139 L CB -0.844 41.032 42.059 -0.305 0.000 0.932 139 L HN 0.471 nan 8.230 nan 0.000 0.449 140 K N 0.623 121.076 120.400 0.089 0.000 2.113 140 K HA -0.273 4.047 4.320 -0.001 0.000 0.208 140 K C 1.775 178.434 176.600 0.099 0.000 1.047 140 K CA 2.092 58.433 56.287 0.090 0.000 0.928 140 K CB -0.127 32.404 32.500 0.051 0.000 0.716 140 K HN 0.156 nan 8.250 nan 0.000 0.446 141 E N 0.521 120.773 120.200 0.087 0.000 2.476 141 E HA 0.229 4.578 4.350 -0.001 0.000 0.199 141 E C -0.211 176.425 176.600 0.059 0.000 1.021 141 E CA -0.111 56.325 56.400 0.060 0.000 0.907 141 E CB 0.299 30.023 29.700 0.039 0.000 0.974 141 E HN 0.394 nan 8.360 nan 0.000 0.489 142 I N 1.804 122.435 120.570 0.102 0.000 2.385 142 I HA 0.309 4.478 4.170 -0.001 0.000 0.294 142 I C -2.045 174.057 176.117 -0.024 0.000 0.988 142 I CA -2.577 58.765 61.300 0.071 0.000 1.265 142 I CB 1.128 39.203 38.000 0.125 0.000 1.388 142 I HN -0.139 nan 8.210 nan 0.000 0.480 143 P HA -0.035 nan 4.420 nan 0.000 0.266 143 P C 0.375 177.402 177.300 -0.455 0.000 1.186 143 P CA 0.009 63.002 63.100 -0.179 0.000 0.767 143 P CB 0.657 32.290 31.700 -0.111 0.000 0.820 144 K N 1.600 121.747 120.400 -0.422 0.000 2.057 144 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 144 K C 1.475 177.875 176.600 -0.335 0.000 1.050 144 K CA 1.284 57.242 56.287 -0.548 0.000 0.935 144 K CB -0.288 32.109 32.500 -0.172 0.000 0.715 144 K HN 0.475 nan 8.250 nan 0.000 0.439 145 D N 0.979 121.271 120.400 -0.181 0.000 2.203 145 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 145 D C 0.878 177.140 176.300 -0.064 0.000 0.997 145 D CA 1.184 55.130 54.000 -0.089 0.000 0.863 145 D CB 0.134 40.897 40.800 -0.061 0.000 0.928 145 D HN 0.232 nan 8.370 nan 0.000 0.458 146 L N -1.749 119.418 121.223 -0.093 0.000 3.168 146 L HA 0.370 4.709 4.340 -0.001 0.000 0.277 146 L C 1.082 177.984 176.870 0.053 0.000 1.308 146 L CA -0.540 54.292 54.840 -0.014 0.000 0.976 146 L CB 0.507 42.565 42.059 -0.002 0.000 1.383 146 L HN -0.215 nan 8.230 nan 0.000 0.572 147 H N 0.898 119.980 119.070 0.020 0.000 2.355 147 H HA -0.006 4.550 4.556 -0.000 0.000 0.303 147 H C 1.887 177.223 175.328 0.014 0.000 1.061 147 H CA 1.718 57.779 56.048 0.022 0.000 1.368 147 H CB 0.494 30.269 29.762 0.021 0.000 1.412 147 H HN 0.580 nan 8.280 nan 0.000 0.523 148 E N 0.900 121.192 120.200 0.154 0.000 2.152 148 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 148 E C 2.054 178.685 176.600 0.052 0.000 0.983 148 E CA 0.924 57.368 56.400 0.073 0.000 0.818 148 E CB 0.249 29.983 29.700 0.057 0.000 0.758 148 E HN 0.251 nan 8.360 nan 0.000 0.467 149 K N 0.126 120.563 120.400 0.062 0.000 2.031 149 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 149 K C 1.995 178.630 176.600 0.058 0.000 1.049 149 K CA 1.151 57.469 56.287 0.052 0.000 0.939 149 K CB -0.061 32.470 32.500 0.050 0.000 0.717 149 K HN -0.017 nan 8.250 nan 0.000 0.438 150 V N 1.576 121.536 119.914 0.077 0.000 2.343 150 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 150 V C 2.278 178.411 176.094 0.064 0.000 1.051 150 V CA 1.666 64.016 62.300 0.082 0.000 1.036 150 V CB -0.367 31.522 31.823 0.110 0.000 0.654 150 V HN 0.334 nan 8.190 nan 0.000 0.451 151 L N 0.829 122.077 121.223 0.042 0.000 2.141 151 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 151 L C 2.544 179.404 176.870 -0.016 0.000 1.094 151 L CA 1.669 56.500 54.840 -0.015 0.000 0.763 151 L CB -0.666 41.343 42.059 -0.083 0.000 0.908 151 L HN 0.514 nan 8.230 nan 0.000 0.437 152 N N 0.950 119.652 118.700 0.004 0.000 2.142 152 N HA -0.176 4.564 4.740 -0.001 0.000 0.186 152 N C 1.828 177.351 175.510 0.022 0.000 1.023 152 N CA 1.578 54.632 53.050 0.007 0.000 0.852 152 N CB -0.359 38.134 38.487 0.011 0.000 0.998 152 N HN 0.289 nan 8.380 nan 0.000 0.424 153 L N 0.458 121.703 121.223 0.037 0.000 2.042 153 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 153 L C 2.543 179.443 176.870 0.050 0.000 1.076 153 L CA 1.023 55.890 54.840 0.046 0.000 0.749 153 L CB -0.508 41.587 42.059 0.060 0.000 0.893 153 L HN 0.258 nan 8.230 nan 0.000 0.432 154 I N 0.320 120.925 120.570 0.059 0.000 2.353 154 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 154 I C 1.944 178.101 176.117 0.067 0.000 1.119 154 I CA 1.895 63.241 61.300 0.077 0.000 1.417 154 I CB -0.329 37.745 38.000 0.123 0.000 1.078 154 I HN 0.322 nan 8.210 nan 0.000 0.421 155 D N 0.605 121.029 120.400 0.041 0.000 2.218 155 D HA -0.166 4.473 4.640 -0.001 0.000 0.204 155 D C 1.571 177.889 176.300 0.030 0.000 0.976 155 D CA 1.758 55.777 54.000 0.031 0.000 0.853 155 D CB 0.132 40.934 40.800 0.004 0.000 0.939 155 D HN 0.390 nan 8.370 nan 0.000 0.481 156 T N -1.348 113.222 114.554 0.026 0.000 3.107 156 T HA 0.126 4.475 4.350 -0.001 0.000 0.249 156 T C 0.727 175.438 174.700 0.020 0.000 1.096 156 T CA -0.191 61.921 62.100 0.020 0.000 1.012 156 T CB -0.055 68.823 68.868 0.016 0.000 0.977 156 T HN 0.167 nan 8.240 nan 0.000 0.527 157 K N 1.057 121.474 120.400 0.028 0.000 3.048 157 K HA -0.178 4.142 4.320 -0.001 0.000 0.274 157 K C 0.117 176.733 176.600 0.027 0.000 1.098 157 K CA 0.409 56.711 56.287 0.026 0.000 0.807 157 K CB -1.432 31.072 32.500 0.007 0.000 1.217 157 K HN 0.243 nan 8.250 nan 0.000 0.477 158 N N 1.727 120.446 118.700 0.032 0.000 3.059 158 N HA -0.008 4.731 4.740 -0.001 0.000 0.321 158 N C 0.942 176.481 175.510 0.048 0.000 1.224 158 N CA 0.221 53.291 53.050 0.034 0.000 1.197 158 N CB -0.062 38.445 38.487 0.033 0.000 1.453 158 N HN 0.321 nan 8.380 nan 0.000 0.544 159 L N 1.138 122.389 121.223 0.048 0.000 2.151 159 L HA -0.286 4.054 4.340 -0.001 0.000 0.215 159 L C 1.985 178.897 176.870 0.070 0.000 1.084 159 L CA 1.889 56.764 54.840 0.059 0.000 0.764 159 L CB -0.092 42.002 42.059 0.058 0.000 0.891 159 L HN 0.471 nan 8.230 nan 0.000 0.435 160 A N -1.565 121.293 122.820 0.062 0.000 1.898 160 A HA -0.135 4.184 4.320 -0.001 0.000 0.214 160 A C 2.219 179.870 177.584 0.111 0.000 1.183 160 A CA 1.153 53.233 52.037 0.072 0.000 0.622 160 A CB -0.386 18.635 19.000 0.034 0.000 0.824 160 A HN 0.391 nan 8.150 nan 0.000 0.444 161 E N -0.248 120.008 120.200 0.094 0.000 2.204 161 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 161 E C 1.817 178.525 176.600 0.180 0.000 0.989 161 E CA 0.630 57.117 56.400 0.145 0.000 0.824 161 E CB -0.179 29.578 29.700 0.094 0.000 0.756 161 E HN 0.675 nan 8.360 nan 0.000 0.477 162 I N 1.108 121.754 120.570 0.127 0.000 2.179 162 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 162 I C 2.200 178.387 176.117 0.116 0.000 1.088 162 I CA 1.317 62.681 61.300 0.107 0.000 1.357 162 I CB -0.016 38.033 38.000 0.082 0.000 1.051 162 I HN 0.044 nan 8.210 nan 0.000 0.409 163 E N -0.227 120.054 120.200 0.136 0.000 2.072 163 E HA -0.232 4.118 4.350 -0.001 0.000 0.191 163 E C 2.044 178.758 176.600 0.190 0.000 0.985 163 E CA 1.108 57.589 56.400 0.135 0.000 0.801 163 E CB -0.184 29.599 29.700 0.138 0.000 0.750 163 E HN 0.381 nan 8.360 nan 0.000 0.452 164 F N 1.042 121.036 119.950 0.073 0.000 2.161 164 F HA -0.190 4.336 4.527 -0.001 0.000 0.300 164 F C 1.864 177.715 175.800 0.085 0.000 1.089 164 F CA 0.947 58.995 58.000 0.080 0.000 1.282 164 F CB 0.012 39.042 39.000 0.049 0.000 1.010 164 F HN -0.012 nan 8.300 nan 0.000 0.485 165 L N -0.669 120.589 121.223 0.059 0.000 2.109 165 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 165 L C 2.681 179.520 176.870 -0.052 0.000 1.086 165 L CA 1.548 56.368 54.840 -0.033 0.000 0.760 165 L CB -1.242 40.849 42.059 0.053 0.000 0.910 165 L HN 0.103 nan 8.230 nan 0.000 0.437 166 S N -1.666 114.023 115.700 -0.018 0.000 2.423 166 S HA -0.242 4.228 4.470 -0.001 0.000 0.238 166 S C 1.950 176.476 174.600 -0.124 0.000 1.028 166 S CA 1.345 59.508 58.200 -0.062 0.000 1.000 166 S CB -0.279 62.886 63.200 -0.057 0.000 0.797 166 S HN 0.535 nan 8.310 nan 0.000 0.487 167 H N -1.171 117.819 119.070 -0.134 0.000 2.615 167 H HA 0.301 4.857 4.556 -0.000 0.000 0.275 167 H C 1.827 177.020 175.328 -0.224 0.000 0.981 167 H CA 0.629 56.582 56.048 -0.158 0.000 1.252 167 H CB -0.188 29.486 29.762 -0.147 0.000 1.447 167 H HN 0.392 nan 8.280 nan 0.000 0.498 168 M N 0.159 119.628 119.600 -0.220 0.000 2.349 168 M HA -0.073 4.407 4.480 -0.001 0.000 0.266 168 M C 1.111 177.337 176.300 -0.124 0.000 1.076 168 M CA 1.398 56.545 55.300 -0.255 0.000 1.126 168 M CB 0.317 32.643 32.600 -0.457 0.000 1.392 168 M HN -0.075 nan 8.290 nan 0.000 0.440 169 K N 0.341 120.682 120.400 -0.097 0.000 2.287 169 K HA 0.136 4.456 4.320 -0.001 0.000 0.199 169 K C -0.026 176.545 176.600 -0.048 0.000 1.061 169 K CA 0.423 56.674 56.287 -0.060 0.000 0.976 169 K CB 0.611 33.082 32.500 -0.048 0.000 0.898 169 K HN 0.003 nan 8.250 nan 0.000 0.492 170 K N 0.344 120.709 120.400 -0.058 0.000 3.244 170 K HA -0.139 4.181 4.320 -0.001 0.000 0.269 170 K C -0.948 175.619 176.600 -0.056 0.000 1.150 170 K CA 0.513 56.762 56.287 -0.063 0.000 0.799 170 K CB -2.542 29.933 32.500 -0.041 0.000 1.286 170 K HN 0.212 nan 8.250 nan 0.000 0.488 171 I N -0.691 119.846 120.570 -0.056 0.000 2.693 171 I HA 0.275 4.445 4.170 -0.001 0.000 0.303 171 I C 0.637 176.729 176.117 -0.042 0.000 1.025 171 I CA -0.974 60.303 61.300 -0.038 0.000 1.086 171 I CB 1.338 39.327 38.000 -0.020 0.000 1.268 171 I HN -0.131 nan 8.210 nan 0.000 0.440 172 D N 4.040 124.423 120.400 -0.028 0.000 2.367 172 D HA 0.172 4.812 4.640 -0.001 0.000 0.255 172 D C 0.747 177.044 176.300 -0.004 0.000 1.300 172 D CA 0.452 54.440 54.000 -0.021 0.000 0.959 172 D CB 0.738 41.530 40.800 -0.013 0.000 1.064 172 D HN 0.478 nan 8.370 nan 0.000 0.509 173 L N 2.073 123.293 121.223 -0.004 0.000 2.168 173 L HA -0.108 4.231 4.340 -0.001 0.000 0.203 173 L C 2.237 179.118 176.870 0.018 0.000 1.078 173 L CA 0.377 55.227 54.840 0.017 0.000 0.780 173 L CB -0.457 41.617 42.059 0.027 0.000 0.939 173 L HN 0.453 nan 8.230 nan 0.000 0.451 174 S N 0.698 116.403 115.700 0.008 0.000 2.746 174 S HA -0.497 3.973 4.470 -0.001 0.000 0.526 174 S C 1.973 176.582 174.600 0.015 0.000 0.959 174 S CA 2.740 60.944 58.200 0.007 0.000 3.281 174 S CB -0.903 62.296 63.200 -0.001 0.000 2.286 174 S HN 0.442 nan 8.310 nan 0.000 0.525 175 R N 0.371 120.881 120.500 0.015 0.000 2.117 175 R HA -0.062 4.278 4.340 -0.001 0.000 0.243 175 R C 2.372 178.687 176.300 0.025 0.000 1.143 175 R CA 1.735 57.845 56.100 0.016 0.000 0.968 175 R CB -0.798 29.510 30.300 0.013 0.000 0.863 175 R HN 0.464 nan 8.270 nan 0.000 0.444 176 V N 1.527 121.464 119.914 0.038 0.000 2.358 176 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 176 V C 1.978 178.103 176.094 0.052 0.000 1.047 176 V CA 1.807 64.140 62.300 0.055 0.000 1.035 176 V CB -0.271 31.595 31.823 0.071 0.000 0.658 176 V HN 0.376 nan 8.190 nan 0.000 0.452 177 E N -0.364 119.863 120.200 0.046 0.000 2.077 177 E HA -0.298 4.051 4.350 -0.001 0.000 0.193 177 E C 2.254 178.881 176.600 0.044 0.000 0.989 177 E CA 1.372 57.800 56.400 0.047 0.000 0.800 177 E CB -0.198 29.527 29.700 0.042 0.000 0.746 177 E HN 0.496 nan 8.360 nan 0.000 0.452 178 K N 0.803 121.222 120.400 0.033 0.000 2.044 178 K HA -0.159 4.161 4.320 -0.001 0.000 0.210 178 K C 2.089 178.707 176.600 0.029 0.000 1.049 178 K CA 1.184 57.487 56.287 0.027 0.000 0.927 178 K CB -0.151 32.357 32.500 0.014 0.000 0.713 178 K HN 0.063 nan 8.250 nan 0.000 0.443 179 I N 0.555 121.141 120.570 0.026 0.000 2.179 179 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 179 I C 1.961 178.099 176.117 0.035 0.000 1.088 179 I CA 1.264 62.578 61.300 0.023 0.000 1.357 179 I CB -0.137 37.871 38.000 0.014 0.000 1.051 179 I HN 0.163 nan 8.210 nan 0.000 0.409 180 I N 0.289 120.886 120.570 0.046 0.000 2.163 180 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 180 I C 2.408 178.545 176.117 0.034 0.000 1.085 180 I CA 1.615 62.940 61.300 0.042 0.000 1.347 180 I CB -0.493 37.537 38.000 0.049 0.000 1.044 180 I HN 0.219 nan 8.210 nan 0.000 0.408 181 E N 0.726 120.963 120.200 0.062 0.000 2.077 181 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 181 E C 1.790 178.459 176.600 0.114 0.000 0.989 181 E CA 1.455 57.928 56.400 0.121 0.000 0.800 181 E CB -0.027 29.755 29.700 0.138 0.000 0.746 181 E HN 0.400 nan 8.360 nan 0.000 0.452 182 D N -0.201 120.235 120.400 0.059 0.000 2.123 182 D HA -0.150 4.490 4.640 -0.001 0.000 0.196 182 D C 2.061 178.361 176.300 0.000 0.000 0.992 182 D CA 1.537 55.552 54.000 0.025 0.000 0.833 182 D CB -0.390 40.415 40.800 0.008 0.000 0.954 182 D HN 0.147 nan 8.370 nan 0.000 0.455 183 S N -0.637 115.059 115.700 -0.007 0.000 2.507 183 S HA -0.057 4.413 4.470 -0.001 0.000 0.235 183 S C 1.863 176.411 174.600 -0.086 0.000 0.988 183 S CA 0.462 58.648 58.200 -0.023 0.000 0.944 183 S CB -0.344 62.855 63.200 -0.001 0.000 0.762 183 S HN 0.285 nan 8.310 nan 0.000 0.526 184 I N -1.592 118.879 120.570 -0.165 0.000 3.039 184 I HA 0.204 4.373 4.170 -0.001 0.000 0.270 184 I C 1.729 177.582 176.117 -0.441 0.000 1.150 184 I CA 0.475 61.548 61.300 -0.378 0.000 1.448 184 I CB -0.046 37.568 38.000 -0.643 0.000 1.197 184 I HN 0.170 nan 8.210 nan 0.000 0.450 185 Y N 0.465 120.743 120.300 -0.038 0.000 2.498 185 Y HA 0.313 4.862 4.550 -0.001 0.000 0.259 185 Y C 0.908 176.747 175.900 -0.101 0.000 1.086 185 Y CA -0.128 57.938 58.100 -0.055 0.000 1.287 185 Y CB 0.605 39.029 38.460 -0.061 0.000 1.146 185 Y HN -0.155 nan 8.280 nan 0.000 0.523 186 R N 0.627 121.124 120.500 -0.005 0.000 2.782 186 R HA 0.271 4.611 4.340 -0.001 0.000 0.293 186 R C 0.444 176.761 176.300 0.028 0.000 1.333 186 R CA -0.130 55.858 56.100 -0.186 0.000 1.479 186 R CB 0.461 30.487 30.300 -0.457 0.000 1.306 186 R HN 0.244 nan 8.270 nan 0.000 0.654 187 R N -0.210 120.340 120.500 0.084 0.000 2.240 187 R HA 0.064 4.404 4.340 -0.001 0.000 0.203 187 R C 0.900 177.280 176.300 0.133 0.000 1.011 187 R CA 0.177 56.329 56.100 0.086 0.000 1.007 187 R CB 0.257 30.581 30.300 0.040 0.000 0.911 187 R HN 0.007 nan 8.270 nan 0.000 0.468 188 S N 1.841 117.665 115.700 0.207 0.000 2.537 188 S HA 0.064 4.534 4.470 -0.001 0.000 0.286 188 S C -1.655 173.014 174.600 0.115 0.000 1.299 188 S CA -1.422 56.867 58.200 0.148 0.000 1.067 188 S CB 0.921 64.194 63.200 0.122 0.000 0.864 188 S HN -0.069 nan 8.310 nan 0.000 0.494 189 P HA -0.119 nan 4.420 nan 0.000 0.219 189 P C 0.701 177.996 177.300 -0.008 0.000 1.146 189 P CA 1.121 64.243 63.100 0.037 0.000 0.808 189 P CB 0.003 31.722 31.700 0.031 0.000 0.779 190 E N -1.455 118.686 120.200 -0.098 0.000 2.267 190 E HA -0.207 4.143 4.350 -0.001 0.000 0.197 190 E C 0.976 177.459 176.600 -0.196 0.000 0.998 190 E CA 0.916 57.211 56.400 -0.176 0.000 0.830 190 E CB -0.842 28.698 29.700 -0.266 0.000 0.751 190 E HN 0.576 nan 8.360 nan 0.000 0.491 191 H N -0.126 118.956 119.070 0.020 0.000 2.547 191 H HA 0.138 4.694 4.556 -0.001 0.000 0.274 191 H C 1.487 176.823 175.328 0.014 0.000 1.024 191 H CA -0.024 56.035 56.048 0.019 0.000 1.155 191 H CB 0.137 29.915 29.762 0.025 0.000 1.344 191 H HN 0.071 nan 8.280 nan 0.000 0.598 192 L N 0.160 121.436 121.223 0.087 0.000 2.313 192 L HA -0.070 4.270 4.340 -0.001 0.000 0.214 192 L C 1.871 178.763 176.870 0.037 0.000 1.119 192 L CA 0.920 55.795 54.840 0.057 0.000 0.809 192 L CB 0.011 42.093 42.059 0.040 0.000 0.933 192 L HN 0.216 nan 8.230 nan 0.000 0.449 193 K N -0.547 119.873 120.400 0.033 0.000 2.366 193 K HA -0.027 4.293 4.320 -0.001 0.000 0.198 193 K C 1.862 178.479 176.600 0.028 0.000 1.044 193 K CA 1.503 57.803 56.287 0.021 0.000 0.973 193 K CB 0.039 32.546 32.500 0.012 0.000 0.767 193 K HN 0.424 nan 8.250 nan 0.000 0.475 194 T N -2.195 112.389 114.554 0.050 0.000 3.037 194 T HA 0.202 4.552 4.350 -0.001 0.000 0.251 194 T C 1.006 175.728 174.700 0.036 0.000 1.079 194 T CA -0.207 61.923 62.100 0.049 0.000 1.067 194 T CB 0.092 69.008 68.868 0.080 0.000 0.948 194 T HN -0.092 nan 8.240 nan 0.000 0.496 195 M N 3.255 122.878 119.600 0.038 0.000 2.239 195 M HA 0.179 4.659 4.480 -0.001 0.000 0.348 195 M C -0.040 176.260 176.300 0.001 0.000 1.239 195 M CA -0.112 55.199 55.300 0.018 0.000 1.114 195 M CB 0.477 33.089 32.600 0.019 0.000 1.641 195 M HN 0.113 nan 8.290 nan 0.000 0.453 196 D N 5.151 125.547 120.400 -0.007 0.000 2.551 196 D HA 0.329 4.969 4.640 -0.001 0.000 0.223 196 D C -1.206 175.076 176.300 -0.030 0.000 1.144 196 D CA 0.112 54.104 54.000 -0.014 0.000 1.025 196 D CB -0.164 40.630 40.800 -0.010 0.000 1.085 196 D HN 0.416 nan 8.370 nan 0.000 0.506 197 L N 2.834 124.035 121.223 -0.036 0.000 2.342 197 L HA 0.522 4.861 4.340 -0.001 0.000 0.271 197 L C -1.923 174.910 176.870 -0.063 0.000 1.008 197 L CA -2.440 52.363 54.840 -0.062 0.000 0.818 197 L CB 1.855 43.872 42.059 -0.069 0.000 1.296 197 L HN 0.158 nan 8.230 nan 0.000 0.427 198 P HA 0.014 nan 4.420 nan 0.000 0.262 198 P C 0.945 178.198 177.300 -0.078 0.000 1.182 198 P CA 0.021 63.076 63.100 -0.074 0.000 0.761 198 P CB 0.548 32.193 31.700 -0.092 0.000 0.795 199 L N 1.649 122.842 121.223 -0.051 0.000 2.129 199 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 199 L C 2.019 178.860 176.870 -0.049 0.000 1.087 199 L CA 1.981 56.796 54.840 -0.041 0.000 0.757 199 L CB -0.689 41.355 42.059 -0.025 0.000 0.896 199 L HN 0.441 nan 8.230 nan 0.000 0.434 200 S N -0.732 114.932 115.700 -0.059 0.000 2.355 200 S HA -0.130 4.339 4.470 -0.001 0.000 0.222 200 S C 1.966 176.499 174.600 -0.111 0.000 1.031 200 S CA 0.984 59.150 58.200 -0.056 0.000 0.993 200 S CB -0.675 62.504 63.200 -0.036 0.000 0.859 200 S HN 0.184 nan 8.310 nan 0.000 0.453 201 V N 2.306 122.078 119.914 -0.235 0.000 2.392 201 V HA -0.181 3.939 4.120 -0.001 0.000 0.249 201 V C 2.769 178.740 176.094 -0.204 0.000 1.059 201 V CA 1.903 63.922 62.300 -0.468 0.000 1.051 201 V CB -0.732 30.765 31.823 -0.545 0.000 0.658 201 V HN 0.422 nan 8.190 nan 0.000 0.455 202 R N -0.237 120.194 120.500 -0.114 0.000 2.066 202 R HA -0.181 4.159 4.340 -0.001 0.000 0.232 202 R C 2.431 178.723 176.300 -0.014 0.000 1.131 202 R CA 1.795 57.866 56.100 -0.047 0.000 0.955 202 R CB -0.245 30.033 30.300 -0.036 0.000 0.851 202 R HN 0.656 nan 8.270 nan 0.000 0.432 203 E N 0.283 120.474 120.200 -0.016 0.000 2.097 203 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 203 E C 1.135 177.751 176.600 0.027 0.000 1.000 203 E CA 1.888 58.291 56.400 0.005 0.000 0.804 203 E CB 0.029 29.729 29.700 0.001 0.000 0.740 203 E HN 0.323 nan 8.360 nan 0.000 0.454 204 D N 0.150 120.579 120.400 0.048 0.000 2.144 204 D HA -0.112 4.527 4.640 -0.001 0.000 0.200 204 D C 2.107 178.468 176.300 0.101 0.000 0.978 204 D CA 0.714 54.772 54.000 0.097 0.000 0.833 204 D CB -0.132 40.792 40.800 0.207 0.000 0.961 204 D HN 0.255 nan 8.370 nan 0.000 0.470 205 L N 0.089 121.371 121.223 0.099 0.000 2.072 205 L HA -0.065 4.275 4.340 -0.001 0.000 0.205 205 L C 2.526 179.438 176.870 0.070 0.000 1.079 205 L CA 0.407 55.303 54.840 0.094 0.000 0.752 205 L CB -0.272 41.836 42.059 0.082 0.000 0.906 205 L HN -0.004 nan 8.230 nan 0.000 0.436 206 L N -0.753 120.500 121.223 0.050 0.000 2.013 206 L HA -0.304 4.035 4.340 -0.001 0.000 0.212 206 L C 2.847 179.750 176.870 0.054 0.000 1.073 206 L CA 1.861 56.726 54.840 0.042 0.000 0.753 206 L CB -0.450 41.625 42.059 0.027 0.000 0.890 206 L HN 0.302 nan 8.230 nan 0.000 0.432 207 S N -0.974 114.759 115.700 0.055 0.000 2.395 207 S HA -0.064 4.406 4.470 -0.001 0.000 0.225 207 S C 2.073 176.731 174.600 0.097 0.000 1.027 207 S CA 0.856 59.092 58.200 0.061 0.000 0.965 207 S CB -0.044 63.176 63.200 0.032 0.000 0.812 207 S HN 0.402 nan 8.310 nan 0.000 0.482 208 A N 1.283 124.158 122.820 0.092 0.000 1.898 208 A HA 0.016 4.336 4.320 -0.001 0.000 0.216 208 A C 2.379 180.065 177.584 0.170 0.000 1.181 208 A CA 1.974 54.087 52.037 0.127 0.000 0.620 208 A CB -1.217 17.838 19.000 0.092 0.000 0.819 208 A HN 0.609 nan 8.150 nan 0.000 0.442 209 S N 0.704 116.474 115.700 0.117 0.000 2.365 209 S HA -0.204 4.266 4.470 -0.001 0.000 0.221 209 S C 2.231 176.887 174.600 0.093 0.000 1.037 209 S CA 1.657 59.915 58.200 0.095 0.000 1.060 209 S CB -0.765 62.476 63.200 0.068 0.000 0.974 209 S HN 0.625 nan 8.310 nan 0.000 0.427 210 S N 1.620 117.372 115.700 0.086 0.000 2.389 210 S HA -0.222 4.247 4.470 -0.001 0.000 0.229 210 S C 1.537 176.189 174.600 0.086 0.000 1.048 210 S CA 1.946 60.188 58.200 0.071 0.000 1.117 210 S CB -0.829 62.414 63.200 0.070 0.000 1.020 210 S HN 0.538 nan 8.310 nan 0.000 0.430 211 F N 2.007 121.957 119.950 0.000 0.000 2.091 211 F HA -0.180 4.347 4.527 0.001 0.000 0.299 211 F C 1.966 177.773 175.800 0.013 0.000 1.103 211 F CA 1.495 59.489 58.000 -0.009 0.000 1.228 211 F CB -0.378 38.618 39.000 -0.006 0.000 0.984 211 F HN 0.109 nan 8.300 nan 0.000 0.477 212 L N -0.210 121.015 121.223 0.004 0.000 2.046 212 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 212 L C 2.631 179.492 176.870 -0.015 0.000 1.077 212 L CA 1.792 56.637 54.840 0.008 0.000 0.747 212 L CB -0.752 41.389 42.059 0.136 0.000 0.896 212 L HN 0.263 nan 8.230 nan 0.000 0.432 213 Q N -0.322 119.469 119.800 -0.014 0.000 2.123 213 Q HA -0.195 4.145 4.340 -0.001 0.000 0.199 213 Q C 2.097 178.056 176.000 -0.069 0.000 0.966 213 Q CA 1.264 57.061 55.803 -0.010 0.000 0.845 213 Q CB 0.194 28.935 28.738 0.005 0.000 0.907 213 Q HN 0.409 nan 8.270 nan 0.000 0.439 214 E N -0.133 119.995 120.200 -0.119 0.000 2.072 214 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 214 E C 1.589 178.021 176.600 -0.280 0.000 0.985 214 E CA 0.832 57.135 56.400 -0.162 0.000 0.801 214 E CB 0.194 29.812 29.700 -0.136 0.000 0.750 214 E HN 0.139 nan 8.360 nan 0.000 0.452 215 K N -0.602 119.513 120.400 -0.476 0.000 2.361 215 K HA 0.068 4.388 4.320 -0.001 0.000 0.196 215 K C -0.296 175.751 176.600 -0.921 0.000 1.039 215 K CA 0.251 56.062 56.287 -0.793 0.000 1.001 215 K CB 0.469 32.241 32.500 -1.213 0.000 0.795 215 K HN -0.012 nan 8.250 nan 0.000 0.495 216 F N 0.748 120.572 119.950 -0.210 0.000 2.691 216 F HA 0.220 4.746 4.527 -0.001 0.000 0.371 216 F C -1.963 173.776 175.800 -0.102 0.000 1.159 216 F CA -1.909 56.002 58.000 -0.149 0.000 1.174 216 F CB 1.739 40.648 39.000 -0.153 0.000 1.419 216 F HN -0.118 nan 8.300 nan 0.000 0.514 217 P HA -0.052 nan 4.420 nan 0.000 0.224 217 P C 1.456 178.777 177.300 0.035 0.000 1.157 217 P CA 1.086 64.195 63.100 0.015 0.000 0.799 217 P CB 0.017 31.706 31.700 -0.020 0.000 0.809 218 T N -2.972 111.615 114.554 0.056 0.000 3.081 218 T HA 0.126 4.476 4.350 -0.001 0.000 0.255 218 T C 0.911 175.636 174.700 0.041 0.000 1.113 218 T CA -0.043 62.083 62.100 0.043 0.000 1.082 218 T CB -1.067 67.827 68.868 0.044 0.000 0.939 218 T HN 0.007 nan 8.240 nan 0.000 0.506 219 V N -0.377 119.568 119.914 0.052 0.000 2.863 219 V HA 0.695 4.815 4.120 -0.001 0.000 0.307 219 V C 0.033 176.143 176.094 0.027 0.000 1.061 219 V CA -0.956 61.355 62.300 0.019 0.000 1.024 219 V CB 1.562 33.359 31.823 -0.043 0.000 1.049 219 V HN 0.184 nan 8.190 nan 0.000 0.471 220 S N 2.759 118.473 115.700 0.022 0.000 2.423 220 S HA 0.555 5.025 4.470 -0.001 0.000 0.317 220 S C -0.568 174.053 174.600 0.035 0.000 1.065 220 S CA -0.523 57.695 58.200 0.029 0.000 1.111 220 S CB 0.391 63.608 63.200 0.027 0.000 0.968 220 S HN 0.824 nan 8.310 nan 0.000 0.474 221 V N 6.241 126.177 119.914 0.038 0.000 2.406 221 V HA 0.464 4.583 4.120 -0.001 0.000 0.272 221 V C -0.002 176.125 176.094 0.055 0.000 1.043 221 V CA -0.258 62.070 62.300 0.046 0.000 0.915 221 V CB 1.050 32.902 31.823 0.048 0.000 0.988 221 V HN 0.855 nan 8.190 nan 0.000 0.466 222 E N 3.823 124.064 120.200 0.067 0.000 2.340 222 E HA 0.613 4.962 4.350 -0.001 0.000 0.273 222 E C -1.066 175.581 176.600 0.079 0.000 0.891 222 E CA -0.913 55.528 56.400 0.068 0.000 0.757 222 E CB 3.072 32.805 29.700 0.055 0.000 1.231 222 E HN 0.666 nan 8.360 nan 0.000 0.439 223 I N -0.327 120.288 120.570 0.076 0.000 2.404 223 I HA 0.546 4.715 4.170 -0.001 0.000 0.293 223 I C -1.101 175.056 176.117 0.066 0.000 0.992 223 I CA -0.055 61.291 61.300 0.078 0.000 1.149 223 I CB 1.522 39.569 38.000 0.078 0.000 1.315 223 I HN 0.278 nan 8.210 nan 0.000 0.446 224 D N 6.312 126.756 120.400 0.072 0.000 2.476 224 D HA 0.226 4.866 4.640 -0.001 0.000 0.251 224 D C -0.176 176.170 176.300 0.076 0.000 1.291 224 D CA -0.340 53.699 54.000 0.064 0.000 0.939 224 D CB 1.842 42.683 40.800 0.068 0.000 1.221 224 D HN 0.535 nan 8.370 nan 0.000 0.567 225 L N 2.997 124.255 121.223 0.058 0.000 2.591 225 L HA 0.096 4.436 4.340 -0.001 0.000 0.228 225 L C 1.531 178.475 176.870 0.124 0.000 1.133 225 L CA 0.606 55.472 54.840 0.043 0.000 0.880 225 L CB -1.095 40.943 42.059 -0.035 0.000 1.033 225 L HN 0.483 nan 8.230 nan 0.000 0.450 226 T N -3.885 110.756 114.554 0.146 0.000 2.771 226 T HA 0.450 4.800 4.350 -0.001 0.000 0.290 226 T C 0.537 175.370 174.700 0.221 0.000 1.005 226 T CA -0.551 61.671 62.100 0.203 0.000 0.944 226 T CB 1.406 70.344 68.868 0.117 0.000 1.147 226 T HN -0.073 nan 8.240 nan 0.000 0.534 227 L N -1.551 119.768 121.223 0.160 0.000 3.658 227 L HA -0.026 4.313 4.340 -0.001 0.000 0.418 227 L C 1.605 178.505 176.870 0.049 0.000 1.212 227 L CA 0.535 55.441 54.840 0.109 0.000 0.847 227 L CB -1.993 40.136 42.059 0.117 0.000 2.008 227 L HN 0.979 nan 8.230 nan 0.000 0.626 228 A N -0.563 122.200 122.820 -0.094 0.000 1.978 228 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 228 A C 2.183 179.628 177.584 -0.232 0.000 1.170 228 A CA 2.072 53.845 52.037 -0.441 0.000 0.636 228 A CB -0.302 18.471 19.000 -0.379 0.000 0.810 228 A HN 0.588 nan 8.150 nan 0.000 0.448 229 R N -0.374 120.074 120.500 -0.087 0.000 2.134 229 R HA -0.191 4.149 4.340 -0.001 0.000 0.248 229 R C 2.196 178.502 176.300 0.009 0.000 1.143 229 R CA 2.304 58.387 56.100 -0.029 0.000 0.957 229 R CB -0.730 29.574 30.300 0.006 0.000 0.867 229 R HN 0.718 nan 8.270 nan 0.000 0.441 230 T N -1.326 113.262 114.554 0.057 0.000 3.139 230 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 230 T C 1.658 176.452 174.700 0.157 0.000 1.164 230 T CA 0.667 62.876 62.100 0.181 0.000 1.075 230 T CB -0.345 68.649 68.868 0.210 0.000 0.904 230 T HN 0.308 nan 8.240 nan 0.000 0.540 231 I N 0.178 120.762 120.570 0.023 0.000 2.916 231 I HA 0.037 4.207 4.170 -0.001 0.000 0.267 231 I C 1.362 177.501 176.117 0.037 0.000 1.263 231 I CA 1.178 62.481 61.300 0.006 0.000 1.471 231 I CB 0.092 38.002 38.000 -0.150 0.000 1.089 231 I HN 0.264 nan 8.210 nan 0.000 0.468 232 E N -0.238 119.975 120.200 0.022 0.000 3.191 232 E HA 0.078 4.428 4.350 -0.001 0.000 0.192 232 E C 0.489 177.067 176.600 -0.037 0.000 0.972 232 E CA -0.028 56.374 56.400 0.004 0.000 1.266 232 E CB 0.502 30.198 29.700 -0.007 0.000 1.076 232 E HN 0.480 nan 8.360 nan 0.000 0.462 233 E N -0.934 119.230 120.200 -0.060 0.000 2.391 233 E HA 0.116 4.466 4.350 -0.001 0.000 0.206 233 E C -0.320 176.037 176.600 -0.404 0.000 0.851 233 E CA 0.192 56.428 56.400 -0.273 0.000 1.059 233 E CB 0.836 30.338 29.700 -0.331 0.000 1.065 233 E HN 0.055 nan 8.360 nan 0.000 0.512 234 Y N -0.307 120.029 120.300 0.060 0.000 2.570 234 Y HA 0.495 5.045 4.550 -0.001 0.000 0.345 234 Y C -0.647 175.304 175.900 0.084 0.000 1.014 234 Y CA -1.407 56.751 58.100 0.096 0.000 1.063 234 Y CB 2.233 40.735 38.460 0.069 0.000 1.272 234 Y HN -0.069 nan 8.280 nan 0.000 0.477 235 C N 2.625 122.081 119.300 0.261 0.000 3.233 235 C HA 0.781 5.240 4.460 -0.001 0.000 0.299 235 C C 0.191 175.221 174.990 0.068 0.000 1.060 235 C CA 0.634 59.742 59.018 0.150 0.000 1.382 235 C CB -1.072 26.742 27.740 0.123 0.000 1.828 235 C HN 1.162 nan 8.230 nan 0.000 0.530 236 G N 3.990 112.761 108.800 -0.049 0.000 2.292 236 G HA2 0.295 4.255 3.960 -0.001 0.000 0.194 236 G HA3 0.295 4.255 3.960 -0.001 0.000 0.194 236 G C -1.339 173.133 174.900 -0.714 0.000 1.329 236 G CA -0.065 44.814 45.100 -0.367 0.000 1.100 236 G HN 1.430 nan 8.290 nan 0.000 0.470 237 L N 0.480 121.393 121.223 -0.516 0.000 2.360 237 L HA 0.937 5.276 4.340 -0.001 0.000 0.271 237 L C 0.355 177.150 176.870 -0.125 0.000 1.057 237 L CA -1.133 53.515 54.840 -0.321 0.000 0.803 237 L CB 0.980 42.978 42.059 -0.102 0.000 1.207 237 L HN 1.113 nan 8.230 nan 0.000 0.445 238 I N -0.499 120.009 120.570 -0.104 0.000 3.002 238 I HA 0.956 5.126 4.170 -0.001 0.000 0.310 238 I C -1.052 175.071 176.117 0.010 0.000 1.087 238 I CA -0.803 60.371 61.300 -0.209 0.000 1.017 238 I CB 2.290 40.087 38.000 -0.339 0.000 1.226 238 I HN 0.830 nan 8.210 nan 0.000 0.443 239 F N -0.094 119.754 119.950 -0.171 0.000 2.678 239 F HA 0.863 5.389 4.527 -0.001 0.000 0.308 239 F C -1.478 174.259 175.800 -0.105 0.000 1.118 239 F CA -0.514 57.430 58.000 -0.093 0.000 0.959 239 F CB 1.649 40.608 39.000 -0.068 0.000 1.305 239 F HN 0.553 nan 8.300 nan 0.000 0.443 240 T N 3.570 118.177 114.554 0.088 0.000 2.952 240 T HA 0.661 5.011 4.350 -0.001 0.000 0.305 240 T C -0.897 173.765 174.700 -0.063 0.000 1.064 240 T CA -0.516 61.529 62.100 -0.092 0.000 1.008 240 T CB 1.744 70.511 68.868 -0.167 0.000 1.078 240 T HN 0.670 nan 8.240 nan 0.000 0.459 241 I N 2.606 123.058 120.570 -0.197 0.000 2.474 241 I HA 0.531 4.701 4.170 -0.001 0.000 0.294 241 I C -1.162 174.695 176.117 -0.435 0.000 1.005 241 I CA -1.050 60.141 61.300 -0.182 0.000 1.113 241 I CB 1.513 39.464 38.000 -0.081 0.000 1.289 241 I HN 0.596 nan 8.210 nan 0.000 0.436 242 Y N 2.274 122.547 120.300 -0.045 0.000 2.485 242 Y HA 0.392 4.942 4.550 -0.001 0.000 0.345 242 Y C -0.342 175.488 175.900 -0.117 0.000 0.998 242 Y CA -1.008 57.044 58.100 -0.079 0.000 1.059 242 Y CB 1.504 39.938 38.460 -0.043 0.000 1.234 242 Y HN 0.449 nan 8.280 nan 0.000 0.461 243 D N 0.281 120.672 120.400 -0.014 0.000 2.349 243 D HA 0.193 4.832 4.640 -0.001 0.000 0.232 243 D C 0.705 177.019 176.300 0.023 0.000 1.071 243 D CA -0.442 53.528 54.000 -0.051 0.000 0.832 243 D CB 1.321 41.982 40.800 -0.232 0.000 1.086 243 D HN 0.648 nan 8.370 nan 0.000 0.504 244 T N 0.517 115.096 114.554 0.041 0.000 2.951 244 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 244 T C 1.763 176.486 174.700 0.038 0.000 1.073 244 T CA 1.060 63.180 62.100 0.033 0.000 1.134 244 T CB -0.108 68.775 68.868 0.025 0.000 0.884 244 T HN 0.263 nan 8.240 nan 0.000 0.479 245 S N 2.261 117.993 115.700 0.055 0.000 2.355 245 S HA -0.015 4.454 4.470 -0.001 0.000 0.210 245 S C 1.506 176.144 174.600 0.062 0.000 1.035 245 S CA 0.884 59.123 58.200 0.064 0.000 1.011 245 S CB -0.943 62.311 63.200 0.090 0.000 1.000 245 S HN 0.847 nan 8.310 nan 0.000 0.423 246 S N 0.442 116.192 115.700 0.084 0.000 2.658 246 S HA 0.204 4.674 4.470 -0.001 0.000 0.249 246 S C 0.273 174.898 174.600 0.043 0.000 1.363 246 S CA -0.117 58.123 58.200 0.067 0.000 0.964 246 S CB 0.454 63.708 63.200 0.089 0.000 0.973 246 S HN 0.400 nan 8.310 nan 0.000 0.588 247 S N 0.518 116.240 115.700 0.037 0.000 2.080 247 S HA 0.510 4.979 4.470 -0.001 0.000 0.162 247 S C -0.643 173.983 174.600 0.043 0.000 1.618 247 S CA -0.664 57.556 58.200 0.034 0.000 1.200 247 S CB -0.543 62.672 63.200 0.025 0.000 1.135 247 S HN 0.594 nan 8.310 nan 0.000 0.455 248 R N 1.372 121.896 120.500 0.039 0.000 2.799 248 R HA 0.461 4.801 4.340 -0.001 0.000 0.270 248 R C -1.515 174.810 176.300 0.042 0.000 1.010 248 R CA -1.057 55.066 56.100 0.039 0.000 0.916 248 R CB 0.963 31.262 30.300 -0.000 0.000 1.228 248 R HN 0.539 nan 8.270 nan 0.000 0.469 249 L N 2.281 123.520 121.223 0.028 0.000 2.313 249 L HA 0.260 4.600 4.340 -0.001 0.000 0.282 249 L C 0.185 177.039 176.870 -0.026 0.000 1.092 249 L CA 0.055 54.828 54.840 -0.111 0.000 0.831 249 L CB 0.934 42.935 42.059 -0.096 0.000 1.159 249 L HN 0.442 nan 8.230 nan 0.000 0.442 250 V N 4.888 124.730 119.914 -0.120 0.000 3.572 250 V HA 0.502 4.622 4.120 -0.001 0.000 0.260 250 V C 0.498 176.545 176.094 -0.079 0.000 1.324 250 V CA 0.739 62.965 62.300 -0.124 0.000 1.068 250 V CB 0.831 32.252 31.823 -0.671 0.000 0.837 250 V HN 0.866 nan 8.190 nan 0.000 0.450 251 A N -0.450 122.296 122.820 -0.124 0.000 2.604 251 A HA 0.949 5.269 4.320 -0.001 0.000 0.295 251 A C -1.042 176.465 177.584 -0.129 0.000 1.067 251 A CA 0.121 51.974 52.037 -0.306 0.000 0.683 251 A CB 1.826 20.750 19.000 -0.126 0.000 1.281 251 A HN 0.945 nan 8.150 nan 0.000 0.407 252 A N -0.335 122.343 122.820 -0.236 0.000 2.605 252 A HA 0.987 5.306 4.320 -0.001 0.000 0.294 252 A C -0.154 177.009 177.584 -0.702 0.000 1.062 252 A CA 0.270 52.049 52.037 -0.429 0.000 0.682 252 A CB 0.932 19.884 19.000 -0.079 0.000 1.278 252 A HN 2.747 nan 8.150 nan 0.000 0.410 253 G N -1.053 106.901 108.800 -1.409 0.000 2.348 253 G HA2 0.919 4.879 3.960 -0.001 0.000 0.296 253 G HA3 0.919 4.879 3.960 -0.001 0.000 0.296 253 G C -0.078 174.314 174.900 -0.846 0.000 1.258 253 G CA 0.666 45.282 45.100 -0.807 0.000 0.868 253 G HN 2.597 nan 8.290 nan 0.000 0.488 254 G N -1.381 107.365 108.800 -0.090 0.000 2.344 254 G HA2 0.482 4.441 3.960 -0.001 0.000 0.282 254 G HA3 0.482 4.441 3.960 -0.001 0.000 0.282 254 G C -1.694 173.404 174.900 0.330 0.000 1.281 254 G CA -0.479 44.627 45.100 0.010 0.000 0.877 254 G HN 0.664 nan 8.290 nan 0.000 0.494 255 E N -0.316 120.020 120.200 0.226 0.000 2.231 255 E HA 0.616 4.966 4.350 -0.001 0.000 0.277 255 E C -1.059 175.697 176.600 0.261 0.000 0.999 255 E CA -0.499 55.964 56.400 0.105 0.000 0.827 255 E CB 1.496 31.190 29.700 -0.010 0.000 1.101 255 E HN 0.565 nan 8.360 nan 0.000 0.393 256 Y N -1.647 118.738 120.300 0.142 0.000 2.615 256 Y HA 0.579 5.129 4.550 0.001 0.000 0.341 256 Y C -0.527 175.399 175.900 0.044 0.000 1.089 256 Y CA -1.323 56.823 58.100 0.077 0.000 1.049 256 Y CB 1.340 39.797 38.460 -0.006 0.000 1.296 256 Y HN 0.269 nan 8.280 nan 0.000 0.470 257 T N 1.700 116.390 114.554 0.226 0.000 2.772 257 T HA 0.545 4.894 4.350 -0.001 0.000 0.288 257 T C -1.484 173.315 174.700 0.165 0.000 0.994 257 T CA -0.539 61.644 62.100 0.138 0.000 0.951 257 T CB 0.158 69.080 68.868 0.090 0.000 0.933 257 T HN 0.629 nan 8.240 nan 0.000 0.447 258 V N 8.055 128.063 119.914 0.156 0.000 2.240 258 V HA 0.337 4.457 4.120 -0.001 0.000 0.265 258 V C 1.339 177.482 176.094 0.081 0.000 1.073 258 V CA -0.571 61.813 62.300 0.141 0.000 0.857 258 V CB -0.577 31.354 31.823 0.180 0.000 1.114 258 V HN 1.131 nan 8.190 nan 0.000 0.469 259 N N 3.625 122.362 118.700 0.061 0.000 2.635 259 N HA -0.326 4.413 4.740 -0.001 0.000 0.174 259 N C 1.573 177.108 175.510 0.042 0.000 0.435 259 N CA 2.346 55.423 53.050 0.045 0.000 1.657 259 N CB -1.163 37.349 38.487 0.041 0.000 1.371 259 N HN 0.686 nan 8.380 nan 0.000 0.396 260 G N 0.672 109.496 108.800 0.039 0.000 2.421 260 G HA2 0.058 4.017 3.960 -0.001 0.000 0.217 260 G HA3 0.058 4.017 3.960 -0.001 0.000 0.217 260 G C 0.661 175.579 174.900 0.031 0.000 1.143 260 G CA 1.079 46.199 45.100 0.033 0.000 0.784 260 G HN 0.664 nan 8.290 nan 0.000 0.541 261 E N -1.100 119.122 120.200 0.037 0.000 2.446 261 E HA 0.362 4.712 4.350 -0.001 0.000 0.267 261 E C -0.824 175.783 176.600 0.012 0.000 0.955 261 E CA -0.907 55.505 56.400 0.021 0.000 0.842 261 E CB 1.335 31.042 29.700 0.012 0.000 1.504 261 E HN 0.072 nan 8.360 nan 0.000 0.438 262 K N 0.369 120.752 120.400 -0.028 0.000 2.156 262 K HA 0.672 4.992 4.320 -0.001 0.000 0.271 262 K C -0.267 176.223 176.600 -0.183 0.000 0.995 262 K CA -0.766 55.464 56.287 -0.094 0.000 0.890 262 K CB 1.690 34.145 32.500 -0.075 0.000 1.073 262 K HN 0.542 nan 8.250 nan 0.000 0.454 263 G N 0.979 109.502 108.800 -0.462 0.000 2.660 263 G HA2 0.571 4.531 3.960 -0.001 0.000 0.294 263 G HA3 0.571 4.531 3.960 -0.001 0.000 0.294 263 G C -1.019 173.233 174.900 -1.081 0.000 1.369 263 G CA -0.818 43.878 45.100 -0.673 0.000 0.912 263 G HN 0.443 nan 8.290 nan 0.000 0.479 264 V N -1.305 118.322 119.914 -0.478 0.000 3.046 264 V HA 1.065 5.184 4.120 -0.001 0.000 0.316 264 V C 0.484 176.738 176.094 0.267 0.000 1.104 264 V CA -0.276 61.946 62.300 -0.130 0.000 1.006 264 V CB 1.322 33.164 31.823 0.032 0.000 1.058 264 V HN 1.667 nan 8.190 nan 0.000 0.440 265 G N -0.786 108.274 108.800 0.433 0.000 2.506 265 G HA2 0.828 4.788 3.960 -0.001 0.000 0.292 265 G HA3 0.828 4.788 3.960 -0.001 0.000 0.292 265 G C -0.716 174.416 174.900 0.387 0.000 1.425 265 G CA 0.014 45.368 45.100 0.425 0.000 0.788 265 G HN 1.573 nan 8.290 nan 0.000 0.490 266 G N -1.225 107.758 108.800 0.305 0.000 2.547 266 G HA2 0.844 4.803 3.960 -0.001 0.000 0.291 266 G HA3 0.844 4.803 3.960 -0.001 0.000 0.291 266 G C -0.752 174.215 174.900 0.112 0.000 1.471 266 G CA 0.661 45.915 45.100 0.257 0.000 0.798 266 G HN 1.856 nan 8.290 nan 0.000 0.504 267 S N -1.191 114.484 115.700 -0.042 0.000 2.638 267 S HA 0.818 5.288 4.470 -0.001 0.000 0.274 267 S C -1.121 173.155 174.600 -0.539 0.000 1.157 267 S CA -0.853 57.212 58.200 -0.225 0.000 0.826 267 S CB 1.901 65.084 63.200 -0.028 0.000 1.139 267 S HN 0.732 nan 8.310 nan 0.000 0.474 268 I N 1.116 121.328 120.570 -0.598 0.000 2.509 268 I HA 0.447 4.617 4.170 -0.001 0.000 0.293 268 I C -1.458 174.331 176.117 -0.547 0.000 1.020 268 I CA -0.829 60.129 61.300 -0.570 0.000 1.088 268 I CB 1.630 39.467 38.000 -0.272 0.000 1.267 268 I HN 0.577 nan 8.210 nan 0.000 0.430 269 F N 6.832 126.840 119.950 0.097 0.000 2.309 269 F HA 0.313 4.839 4.527 -0.001 0.000 0.366 269 F C 0.167 176.092 175.800 0.208 0.000 1.104 269 F CA -0.540 57.525 58.000 0.108 0.000 1.179 269 F CB 0.406 39.437 39.000 0.051 0.000 1.437 269 F HN 0.212 nan 8.300 nan 0.000 0.528 270 L N 4.658 126.055 121.223 0.290 0.000 2.599 270 L HA 0.444 4.783 4.340 -0.001 0.000 0.241 270 L C -0.479 176.488 176.870 0.162 0.000 1.207 270 L CA 0.185 55.156 54.840 0.218 0.000 0.987 270 L CB -0.015 42.086 42.059 0.070 0.000 1.318 270 L HN 0.867 nan 8.230 nan 0.000 0.458 271 E N 1.712 122.027 120.200 0.192 0.000 7.355 271 E HA -0.039 4.311 4.350 -0.001 0.000 0.352 271 E C -1.454 175.268 176.600 0.203 0.000 0.744 271 E CA 0.273 56.766 56.400 0.155 0.000 1.720 271 E CB -0.599 29.137 29.700 0.060 0.000 0.902 271 E HN 0.690 nan 8.360 nan 0.000 0.262 272 G N 3.483 112.391 108.800 0.180 0.000 2.452 272 G HA2 0.715 4.675 3.960 -0.001 0.000 0.324 272 G HA3 0.715 4.675 3.960 -0.001 0.000 0.324 272 G C -0.981 174.016 174.900 0.162 0.000 1.214 272 G CA -0.359 44.843 45.100 0.170 0.000 0.947 272 G HN 0.383 nan 8.290 nan 0.000 0.478 273 K N -0.281 120.207 120.400 0.147 0.000 2.430 273 K HA 0.677 4.996 4.320 -0.001 0.000 0.268 273 K C -0.829 175.760 176.600 -0.019 0.000 1.043 273 K CA -0.732 55.597 56.287 0.070 0.000 0.899 273 K CB 2.258 34.809 32.500 0.086 0.000 1.472 273 K HN 0.513 nan 8.250 nan 0.000 0.451 274 T N 0.192 114.720 114.554 -0.045 0.000 2.855 274 T HA 0.570 4.920 4.350 -0.001 0.000 0.281 274 T C -0.688 173.973 174.700 -0.064 0.000 1.007 274 T CA -0.461 61.615 62.100 -0.040 0.000 1.009 274 T CB 0.720 69.581 68.868 -0.012 0.000 0.983 274 T HN 0.798 nan 8.240 nan 0.000 0.455 275 C N 0.000 119.278 119.300 -0.036 0.000 2.653 275 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 275 C CA 0.000 59.013 59.018 -0.008 0.000 1.963 275 C CB 0.000 27.726 27.740 -0.024 0.000 2.134 275 C HN 0.000 nan 8.230 nan 0.000 0.568