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 3f1x_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTFNYTNILT QAVDELSESQ SYKGLFHQHK DGDPLPSAKS LYKIVELARA DATA SEQUENCE IIFPGYFGNS TVNSHTINYH IGVNVETLFG LLTEQILAGL CFGXXXXXXX DATA SEQUENCE XXDNEPCRET ASLLAARFIS KLPELRRILA TDVEAAYYGD PAATCFGEII DATA SEQUENCE SCYPAIRAIS NYRIAHELLI LGVPLIPRFI TEXAHSETGI DIHPGAQIGH DATA SEQUENCE HFTIDHGTGV VIGATSIIGN NVKLYQGVTL GAKXXXXXXX XXXXXXXPRH DATA SEQUENCE PILEDDVIVY SNATILGRVT IGKGATVGGN IWVTENVPAG SRIVQRKNK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.403 174.700 -0.495 0.000 1.109 2 T CA 0.000 61.881 62.100 -0.366 0.000 1.349 2 T CB 0.000 68.557 68.868 -0.519 0.000 0.612 3 T N 2.330 116.587 114.554 -0.495 0.000 2.788 3 T HA 0.652 5.001 4.350 -0.000 0.000 0.296 3 T C -0.738 173.650 174.700 -0.519 0.000 1.009 3 T CA -0.343 61.511 62.100 -0.410 0.000 0.949 3 T CB -0.183 68.556 68.868 -0.215 0.000 0.946 3 T HN 0.415 nan 8.240 nan 0.000 0.453 4 F N 2.439 122.201 119.950 -0.314 0.000 2.403 4 F HA 0.322 4.849 4.527 -0.000 0.000 0.326 4 F C 2.058 177.608 175.800 -0.417 0.000 1.099 4 F CA -1.328 56.390 58.000 -0.470 0.000 1.036 4 F CB 0.564 38.956 39.000 -1.014 0.000 1.336 4 F HN 0.436 nan 8.300 nan 0.000 0.497 5 N N 0.504 119.132 118.700 -0.120 0.000 2.381 5 N HA -0.242 4.498 4.740 -0.000 0.000 0.182 5 N C 1.004 176.511 175.510 -0.005 0.000 1.025 5 N CA 1.693 54.718 53.050 -0.043 0.000 0.888 5 N CB -0.959 37.546 38.487 0.029 0.000 0.965 5 N HN 0.751 nan 8.380 nan 0.000 0.438 6 Y N -1.235 119.136 120.300 0.117 0.000 2.500 6 Y HA 0.452 5.002 4.550 -0.000 0.000 0.270 6 Y C 2.017 177.970 175.900 0.088 0.000 1.134 6 Y CA -0.123 58.022 58.100 0.076 0.000 1.293 6 Y CB -0.820 37.664 38.460 0.040 0.000 1.063 6 Y HN -0.168 nan 8.280 nan 0.000 0.534 7 T N 1.293 115.852 114.554 0.010 0.000 2.607 7 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 7 T C 1.517 176.270 174.700 0.088 0.000 1.049 7 T CA 2.106 64.264 62.100 0.096 0.000 1.162 7 T CB -0.355 68.501 68.868 -0.021 0.000 0.863 7 T HN 0.402 nan 8.240 nan 0.000 0.424 8 N N 0.886 119.611 118.700 0.041 0.000 2.381 8 N HA 0.096 4.835 4.740 -0.000 0.000 0.182 8 N C 1.801 177.342 175.510 0.052 0.000 1.025 8 N CA 0.518 53.589 53.050 0.035 0.000 0.888 8 N CB -0.384 38.110 38.487 0.012 0.000 0.965 8 N HN 0.428 nan 8.380 nan 0.000 0.438 9 I N 0.552 121.168 120.570 0.076 0.000 2.252 9 I HA -0.198 3.971 4.170 -0.000 0.000 0.245 9 I C 1.966 178.127 176.117 0.073 0.000 1.102 9 I CA 0.786 62.130 61.300 0.074 0.000 1.385 9 I CB -0.136 37.921 38.000 0.095 0.000 1.064 9 I HN 0.048 nan 8.210 nan 0.000 0.414 10 L N 0.256 121.541 121.223 0.103 0.000 2.056 10 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 10 L C 2.871 179.777 176.870 0.061 0.000 1.078 10 L CA 1.991 56.882 54.840 0.086 0.000 0.749 10 L CB -1.171 40.962 42.059 0.124 0.000 0.901 10 L HN 0.420 nan 8.230 nan 0.000 0.433 11 T N -3.188 111.403 114.554 0.062 0.000 2.746 11 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 11 T C 1.796 176.515 174.700 0.032 0.000 1.039 11 T CA 1.265 63.391 62.100 0.043 0.000 1.142 11 T CB -0.295 68.595 68.868 0.037 0.000 0.866 11 T HN 0.116 nan 8.240 nan 0.000 0.444 12 Q N 1.957 121.776 119.800 0.031 0.000 2.119 12 Q HA 0.182 4.522 4.340 -0.000 0.000 0.201 12 Q C 2.386 178.398 176.000 0.021 0.000 0.972 12 Q CA 1.765 57.582 55.803 0.024 0.000 0.847 12 Q CB -0.993 27.758 28.738 0.023 0.000 0.903 12 Q HN 0.658 nan 8.270 nan 0.000 0.433 13 A N -0.592 122.243 122.820 0.024 0.000 1.877 13 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 13 A C 2.276 179.868 177.584 0.014 0.000 1.186 13 A CA 1.661 53.708 52.037 0.016 0.000 0.620 13 A CB -0.896 18.114 19.000 0.017 0.000 0.822 13 A HN 0.261 nan 8.150 nan 0.000 0.443 14 V N 0.855 120.780 119.914 0.019 0.000 2.343 14 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 14 V C 2.178 178.283 176.094 0.017 0.000 1.051 14 V CA 2.315 64.625 62.300 0.018 0.000 1.036 14 V CB -0.861 30.975 31.823 0.022 0.000 0.654 14 V HN 0.522 nan 8.190 nan 0.000 0.451 15 D N -0.126 120.285 120.400 0.018 0.000 2.123 15 D HA -0.179 4.460 4.640 -0.000 0.000 0.196 15 D C 2.204 178.515 176.300 0.018 0.000 0.992 15 D CA 1.405 55.416 54.000 0.018 0.000 0.833 15 D CB -0.196 40.614 40.800 0.017 0.000 0.954 15 D HN 0.564 nan 8.370 nan 0.000 0.455 16 E N 0.123 120.332 120.200 0.015 0.000 2.106 16 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 16 E C 2.338 178.945 176.600 0.013 0.000 0.984 16 E CA 0.361 56.768 56.400 0.013 0.000 0.806 16 E CB -0.043 29.660 29.700 0.006 0.000 0.750 16 E HN 0.264 nan 8.360 nan 0.000 0.458 17 L N 0.496 121.724 121.223 0.009 0.000 2.291 17 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 17 L C 1.720 178.608 176.870 0.030 0.000 1.120 17 L CA 0.510 55.354 54.840 0.006 0.000 0.799 17 L CB 0.109 42.167 42.059 -0.002 0.000 0.925 17 L HN -0.060 nan 8.230 nan 0.000 0.446 18 S N -0.556 115.163 115.700 0.030 0.000 2.679 18 S HA 0.054 4.524 4.470 -0.000 0.000 0.233 18 S C 0.575 175.202 174.600 0.044 0.000 0.951 18 S CA -0.091 58.131 58.200 0.036 0.000 0.973 18 S CB -0.181 63.035 63.200 0.025 0.000 0.778 18 S HN 0.538 nan 8.310 nan 0.000 0.477 19 E N 0.036 120.270 120.200 0.057 0.000 3.471 19 E HA 0.470 4.819 4.350 -0.000 0.000 0.253 19 E C -0.416 176.241 176.600 0.096 0.000 1.036 19 E CA -0.631 55.806 56.400 0.061 0.000 0.924 19 E CB -0.320 29.409 29.700 0.048 0.000 3.088 19 E HN -0.051 nan 8.360 nan 0.000 0.570 20 S N 0.826 116.588 115.700 0.104 0.000 3.368 20 S HA -0.164 4.305 4.470 -0.000 0.000 0.470 20 S C 0.304 174.984 174.600 0.134 0.000 0.774 20 S CA 0.773 59.066 58.200 0.155 0.000 1.368 20 S CB -0.924 62.451 63.200 0.292 0.000 0.978 20 S HN 0.493 nan 8.310 nan 0.000 0.717 21 Q N 2.047 121.903 119.800 0.093 0.000 2.269 21 Q HA 0.009 4.348 4.340 -0.000 0.000 0.201 21 Q C 2.115 178.159 176.000 0.074 0.000 0.946 21 Q CA 1.722 57.566 55.803 0.068 0.000 0.877 21 Q CB 0.009 28.776 28.738 0.048 0.000 0.963 21 Q HN 0.889 nan 8.270 nan 0.000 0.472 22 S N -1.319 114.438 115.700 0.097 0.000 2.406 22 S HA -0.084 4.385 4.470 -0.000 0.000 0.224 22 S C 1.432 176.119 174.600 0.145 0.000 1.030 22 S CA 0.243 58.499 58.200 0.094 0.000 0.958 22 S CB -0.575 62.677 63.200 0.087 0.000 0.811 22 S HN 0.457 nan 8.310 nan 0.000 0.489 23 Y N 2.434 122.781 120.300 0.079 0.000 2.473 23 Y HA 0.442 4.992 4.550 -0.000 0.000 0.329 23 Y C 1.323 177.363 175.900 0.233 0.000 1.207 23 Y CA -0.427 57.759 58.100 0.143 0.000 1.266 23 Y CB -0.471 38.064 38.460 0.125 0.000 1.091 23 Y HN 0.055 nan 8.280 nan 0.000 0.501 24 K N 0.549 120.966 120.400 0.029 0.000 2.426 24 K HA 0.237 4.557 4.320 -0.000 0.000 0.193 24 K C 1.325 178.007 176.600 0.137 0.000 1.028 24 K CA 0.604 56.908 56.287 0.029 0.000 1.047 24 K CB -0.378 32.142 32.500 0.034 0.000 0.821 24 K HN 0.539 nan 8.250 nan 0.000 0.513 25 G N 0.662 109.453 108.800 -0.016 0.000 2.586 25 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.308 25 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.308 25 G C 0.185 174.910 174.900 -0.292 0.000 1.317 25 G CA -0.067 44.840 45.100 -0.323 0.000 0.922 25 G HN 0.200 nan 8.290 nan 0.000 0.551 26 L N 0.217 121.165 121.223 -0.460 0.000 2.645 26 L HA 0.290 4.630 4.340 -0.000 0.000 0.234 26 L C 0.812 177.568 176.870 -0.190 0.000 1.165 26 L CA 0.339 55.037 54.840 -0.237 0.000 0.944 26 L CB -1.382 40.561 42.059 -0.193 0.000 1.149 26 L HN 0.321 nan 8.230 nan 0.000 0.446 27 F N 0.604 120.499 119.950 -0.093 0.000 2.557 27 F HA 0.075 4.602 4.527 -0.000 0.000 0.384 27 F C 1.509 177.214 175.800 -0.158 0.000 1.057 27 F CA -0.632 57.270 58.000 -0.163 0.000 1.169 27 F CB -0.513 38.358 39.000 -0.215 0.000 1.070 27 F HN 0.298 nan 8.300 nan 0.000 0.554 28 H N 0.057 119.186 119.070 0.100 0.000 2.654 28 H HA 0.283 4.839 4.556 -0.000 0.000 0.376 28 H C -0.119 175.198 175.328 -0.018 0.000 1.503 28 H CA -0.998 55.039 56.048 -0.018 0.000 1.464 28 H CB 0.324 30.018 29.762 -0.114 0.000 1.565 28 H HN 0.504 nan 8.280 nan 0.000 0.614 29 Q N 0.851 120.744 119.800 0.155 0.000 2.279 29 Q HA 0.165 4.504 4.340 -0.000 0.000 0.256 29 Q C -1.190 174.862 176.000 0.088 0.000 0.937 29 Q CA -0.250 55.608 55.803 0.092 0.000 0.933 29 Q CB 0.283 29.055 28.738 0.056 0.000 1.189 29 Q HN 0.706 nan 8.270 nan 0.000 0.417 30 H N 3.918 122.976 119.070 -0.021 0.000 2.517 30 H HA 0.238 4.794 4.556 -0.000 0.000 0.317 30 H C -0.288 175.027 175.328 -0.022 0.000 1.080 30 H CA -0.577 55.453 56.048 -0.031 0.000 1.301 30 H CB 0.962 30.638 29.762 -0.144 0.000 1.425 30 H HN 0.489 nan 8.280 nan 0.000 0.471 31 K N 2.654 123.099 120.400 0.075 0.000 2.448 31 K HA -0.017 4.303 4.320 -0.000 0.000 0.278 31 K C -0.106 176.521 176.600 0.044 0.000 1.009 31 K CA -0.230 56.083 56.287 0.043 0.000 0.995 31 K CB 0.532 33.045 32.500 0.022 0.000 0.917 31 K HN 0.476 nan 8.250 nan 0.000 0.481 32 D N 0.792 121.208 120.400 0.027 0.000 2.414 32 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 32 D C 1.374 177.684 176.300 0.016 0.000 1.129 32 D CA 1.279 55.290 54.000 0.017 0.000 0.885 32 D CB 1.203 42.008 40.800 0.009 0.000 1.198 32 D HN 0.764 nan 8.370 nan 0.000 0.437 33 G N 2.131 110.939 108.800 0.014 0.000 2.258 33 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 33 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 33 G C 0.118 175.028 174.900 0.016 0.000 1.006 33 G CA -0.120 44.987 45.100 0.011 0.000 0.620 33 G HN 0.522 nan 8.290 nan 0.000 0.511 34 D N 2.769 123.187 120.400 0.030 0.000 2.345 34 D HA 0.494 5.133 4.640 -0.000 0.000 0.247 34 D C -1.391 174.935 176.300 0.044 0.000 1.108 34 D CA -0.622 53.403 54.000 0.042 0.000 0.894 34 D CB 1.307 42.148 40.800 0.069 0.000 1.203 34 D HN 0.312 nan 8.370 nan 0.000 0.430 35 P HA 0.286 nan 4.420 nan 0.000 0.282 35 P C -0.662 176.671 177.300 0.055 0.000 1.249 35 P CA -0.454 62.660 63.100 0.024 0.000 0.806 35 P CB 1.166 32.864 31.700 -0.004 0.000 0.984 36 L N 3.193 124.440 121.223 0.041 0.000 2.334 36 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 36 L C -2.084 174.756 176.870 -0.050 0.000 1.020 36 L CA -2.422 52.460 54.840 0.071 0.000 0.812 36 L CB 1.079 43.187 42.059 0.081 0.000 1.264 36 L HN 0.224 nan 8.230 nan 0.000 0.439 37 P HA -0.021 nan 4.420 nan 0.000 0.265 37 P C -0.913 176.188 177.300 -0.332 0.000 1.193 37 P CA 0.128 62.985 63.100 -0.405 0.000 0.765 37 P CB 0.675 31.879 31.700 -0.826 0.000 0.823 38 S N 2.454 117.974 115.700 -0.299 0.000 2.498 38 S HA 0.504 4.974 4.470 -0.000 0.000 0.324 38 S C 1.228 175.744 174.600 -0.139 0.000 1.071 38 S CA -0.246 57.859 58.200 -0.158 0.000 1.113 38 S CB 0.387 63.530 63.200 -0.096 0.000 0.976 38 S HN 0.408 nan 8.310 nan 0.000 0.462 39 A N 5.798 128.605 122.820 -0.021 0.000 1.978 39 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 39 A C 2.061 179.689 177.584 0.074 0.000 1.170 39 A CA 1.452 53.543 52.037 0.090 0.000 0.636 39 A CB -0.393 18.710 19.000 0.170 0.000 0.810 39 A HN 0.871 nan 8.150 nan 0.000 0.448 40 K N -0.243 120.181 120.400 0.040 0.000 2.026 40 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 40 K C 2.374 179.025 176.600 0.085 0.000 1.048 40 K CA 1.587 57.911 56.287 0.061 0.000 0.929 40 K CB -0.237 32.278 32.500 0.025 0.000 0.713 40 K HN 0.426 nan 8.250 nan 0.000 0.439 41 S N 1.523 117.233 115.700 0.016 0.000 2.368 41 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 41 S C 1.952 176.541 174.600 -0.018 0.000 1.030 41 S CA 0.988 59.183 58.200 -0.009 0.000 0.999 41 S CB -0.224 62.941 63.200 -0.059 0.000 0.844 41 S HN 0.184 nan 8.310 nan 0.000 0.459 42 L N -0.094 121.108 121.223 -0.034 0.000 2.083 42 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 42 L C 2.355 179.238 176.870 0.021 0.000 1.083 42 L CA 1.479 56.293 54.840 -0.043 0.000 0.752 42 L CB -0.554 41.468 42.059 -0.061 0.000 0.899 42 L HN 0.360 nan 8.230 nan 0.000 0.433 43 Y N 1.156 121.443 120.300 -0.021 0.000 2.145 43 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 43 Y C 2.537 178.430 175.900 -0.012 0.000 1.145 43 Y CA 1.597 59.693 58.100 -0.005 0.000 1.148 43 Y CB -0.124 38.341 38.460 0.008 0.000 0.981 43 Y HN -0.029 nan 8.280 nan 0.000 0.507 44 K N 0.146 120.529 120.400 -0.029 0.000 2.103 44 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 44 K C 2.079 178.596 176.600 -0.138 0.000 1.048 44 K CA 1.942 58.170 56.287 -0.099 0.000 0.930 44 K CB -0.310 32.203 32.500 0.022 0.000 0.716 44 K HN 0.391 nan 8.250 nan 0.000 0.444 45 I N 0.496 121.003 120.570 -0.106 0.000 2.142 45 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 45 I C 2.163 178.206 176.117 -0.123 0.000 1.078 45 I CA 1.165 62.404 61.300 -0.101 0.000 1.343 45 I CB -0.255 37.675 38.000 -0.117 0.000 1.046 45 I HN -0.053 nan 8.210 nan 0.000 0.405 46 V N 0.479 120.295 119.914 -0.163 0.000 2.407 46 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 46 V C 2.449 178.406 176.094 -0.229 0.000 1.055 46 V CA 1.621 63.822 62.300 -0.166 0.000 1.049 46 V CB -0.650 31.083 31.823 -0.149 0.000 0.662 46 V HN 0.399 nan 8.190 nan 0.000 0.455 47 E N 0.057 120.055 120.200 -0.338 0.000 2.106 47 E HA -0.132 4.217 4.350 -0.000 0.000 0.192 47 E C 2.208 178.704 176.600 -0.172 0.000 0.984 47 E CA 1.029 57.228 56.400 -0.334 0.000 0.806 47 E CB -0.227 29.218 29.700 -0.425 0.000 0.750 47 E HN 0.518 nan 8.360 nan 0.000 0.458 48 L N 0.429 121.588 121.223 -0.106 0.000 2.093 48 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 48 L C 2.529 179.395 176.870 -0.006 0.000 1.085 48 L CA 0.990 55.818 54.840 -0.020 0.000 0.755 48 L CB -0.455 41.607 42.059 0.006 0.000 0.904 48 L HN 0.046 nan 8.230 nan 0.000 0.435 49 A N 0.262 123.069 122.820 -0.021 0.000 1.908 49 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 49 A C 2.378 179.931 177.584 -0.051 0.000 1.181 49 A CA 1.586 53.628 52.037 0.009 0.000 0.627 49 A CB -0.476 18.556 19.000 0.055 0.000 0.818 49 A HN 0.335 nan 8.150 nan 0.000 0.445 50 R N -0.603 119.829 120.500 -0.113 0.000 2.081 50 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 50 R C 2.404 178.764 176.300 0.100 0.000 1.131 50 R CA 1.239 57.258 56.100 -0.134 0.000 0.960 50 R CB -0.484 29.427 30.300 -0.648 0.000 0.856 50 R HN 0.504 nan 8.270 nan 0.000 0.436 51 A N 0.814 123.698 122.820 0.107 0.000 2.067 51 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 51 A C 2.039 179.718 177.584 0.159 0.000 1.158 51 A CA 1.019 53.201 52.037 0.241 0.000 0.661 51 A CB -0.267 18.841 19.000 0.179 0.000 0.801 51 A HN 0.182 nan 8.150 nan 0.000 0.452 52 I N -1.010 119.601 120.570 0.068 0.000 2.585 52 I HA -0.069 4.101 4.170 -0.000 0.000 0.254 52 I C 2.083 178.167 176.117 -0.054 0.000 1.129 52 I CA 0.664 61.977 61.300 0.022 0.000 1.455 52 I CB -0.111 37.890 38.000 0.002 0.000 1.111 52 I HN 0.231 nan 8.210 nan 0.000 0.433 53 I N -0.035 120.441 120.570 -0.157 0.000 2.286 53 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 53 I C 0.201 176.014 176.117 -0.506 0.000 1.104 53 I CA 1.322 62.367 61.300 -0.425 0.000 1.397 53 I CB 0.109 37.698 38.000 -0.685 0.000 1.072 53 I HN 0.026 nan 8.210 nan 0.000 0.417 54 F N 2.327 122.345 119.950 0.113 0.000 2.371 54 F HA 0.335 4.862 4.527 -0.000 0.000 0.343 54 F C -2.202 173.746 175.800 0.246 0.000 1.150 54 F CA -3.280 54.822 58.000 0.170 0.000 1.220 54 F CB -0.244 38.883 39.000 0.212 0.000 1.475 54 F HN -0.157 nan 8.300 nan 0.000 0.521 55 P HA 0.100 nan 4.420 nan 0.000 0.264 55 P C 0.943 178.347 177.300 0.174 0.000 1.193 55 P CA 1.164 64.380 63.100 0.192 0.000 0.763 55 P CB 1.251 33.016 31.700 0.108 0.000 0.810 56 G N 2.751 111.598 108.800 0.078 0.000 2.253 56 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.251 56 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.251 56 G C 0.676 175.472 174.900 -0.174 0.000 0.998 56 G CA 0.187 45.246 45.100 -0.069 0.000 0.621 56 G HN 0.489 nan 8.290 nan 0.000 0.524 57 Y N -1.147 119.130 120.300 -0.038 0.000 2.343 57 Y HA 0.481 5.031 4.550 -0.000 0.000 0.294 57 Y C 2.204 177.867 175.900 -0.395 0.000 1.122 57 Y CA 1.487 59.448 58.100 -0.233 0.000 1.173 57 Y CB 0.078 38.370 38.460 -0.280 0.000 1.077 57 Y HN 0.253 nan 8.280 nan 0.000 0.542 58 F N -2.525 117.536 119.950 0.185 0.000 2.746 58 F HA 0.320 4.846 4.527 -0.000 0.000 0.313 58 F C 2.031 177.857 175.800 0.042 0.000 1.095 58 F CA 0.223 58.286 58.000 0.106 0.000 1.224 58 F CB 0.079 39.157 39.000 0.130 0.000 1.060 58 F HN -0.109 nan 8.300 nan 0.000 0.584 59 G N -0.426 108.477 108.800 0.171 0.000 2.985 59 G HA2 0.035 3.995 3.960 -0.000 0.000 0.209 59 G HA3 0.035 3.995 3.960 -0.000 0.000 0.209 59 G C 0.096 174.868 174.900 -0.213 0.000 1.165 59 G CA 0.393 45.509 45.100 0.027 0.000 0.776 59 G HN 0.176 nan 8.290 nan 0.000 0.541 60 N N -1.132 117.462 118.700 -0.177 0.000 2.928 60 N HA -0.014 4.725 4.740 -0.000 0.000 0.247 60 N C 0.965 176.397 175.510 -0.130 0.000 1.141 60 N CA 0.261 53.160 53.050 -0.251 0.000 0.977 60 N CB 1.027 39.323 38.487 -0.318 0.000 1.663 60 N HN -0.070 nan 8.380 nan 0.000 0.509 61 S N -0.231 115.418 115.700 -0.085 0.000 2.453 61 S HA 0.038 4.507 4.470 -0.000 0.000 0.231 61 S C 0.867 175.431 174.600 -0.059 0.000 1.005 61 S CA 1.210 59.378 58.200 -0.052 0.000 0.949 61 S CB -0.396 62.794 63.200 -0.017 0.000 0.774 61 S HN 0.777 nan 8.310 nan 0.000 0.510 62 T N -0.911 113.608 114.554 -0.059 0.000 2.906 62 T HA 0.670 5.020 4.350 -0.000 0.000 0.295 62 T C -0.564 174.098 174.700 -0.063 0.000 1.061 62 T CA -0.891 61.179 62.100 -0.050 0.000 1.000 62 T CB 1.639 70.497 68.868 -0.016 0.000 1.103 62 T HN -0.017 nan 8.240 nan 0.000 0.486 63 V N 3.208 123.080 119.914 -0.070 0.000 2.572 63 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 63 V C 0.275 176.357 176.094 -0.020 0.000 1.039 63 V CA -0.341 61.912 62.300 -0.077 0.000 1.055 63 V CB 0.351 32.118 31.823 -0.093 0.000 0.969 63 V HN 0.992 nan 8.190 nan 0.000 0.482 64 N N 2.566 121.261 118.700 -0.008 0.000 2.747 64 N HA 0.071 4.810 4.740 -0.000 0.000 0.262 64 N C 0.748 176.267 175.510 0.014 0.000 1.261 64 N CA 0.336 53.421 53.050 0.058 0.000 0.809 64 N CB 1.970 40.532 38.487 0.125 0.000 1.450 64 N HN 0.631 nan 8.380 nan 0.000 0.560 65 S N 1.717 117.359 115.700 -0.097 0.000 2.442 65 S HA -0.121 4.348 4.470 -0.000 0.000 0.236 65 S C 0.954 175.411 174.600 -0.239 0.000 1.007 65 S CA 1.063 59.141 58.200 -0.203 0.000 0.965 65 S CB -0.464 62.551 63.200 -0.308 0.000 0.773 65 S HN 0.646 nan 8.310 nan 0.000 0.504 66 H N 1.542 120.614 119.070 0.003 0.000 2.556 66 H HA 0.166 4.722 4.556 -0.000 0.000 0.268 66 H C 1.782 177.101 175.328 -0.016 0.000 0.996 66 H CA 1.270 57.317 56.048 -0.002 0.000 1.157 66 H CB 0.016 29.807 29.762 0.048 0.000 1.355 66 H HN 0.731 nan 8.280 nan 0.000 0.597 67 T N -2.982 111.642 114.554 0.117 0.000 3.111 67 T HA 0.134 4.484 4.350 -0.000 0.000 0.284 67 T C 1.552 176.329 174.700 0.129 0.000 0.983 67 T CA -0.245 61.960 62.100 0.174 0.000 0.900 67 T CB -0.022 69.082 68.868 0.393 0.000 1.132 67 T HN 0.020 nan 8.240 nan 0.000 0.531 68 I N 3.376 123.964 120.570 0.030 0.000 2.151 68 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 68 I C 2.130 178.262 176.117 0.025 0.000 1.080 68 I CA 1.513 62.843 61.300 0.050 0.000 1.339 68 I CB -1.353 36.641 38.000 -0.012 0.000 1.039 68 I HN 0.478 nan 8.210 nan 0.000 0.409 69 N N -0.313 118.315 118.700 -0.120 0.000 2.188 69 N HA -0.212 4.528 4.740 -0.000 0.000 0.184 69 N C 1.954 177.432 175.510 -0.052 0.000 1.018 69 N CA 0.912 53.888 53.050 -0.125 0.000 0.858 69 N CB -0.219 38.136 38.487 -0.220 0.000 0.989 69 N HN 0.251 nan 8.380 nan 0.000 0.426 70 Y N 0.902 121.203 120.300 0.003 0.000 2.128 70 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 70 Y C 2.234 178.082 175.900 -0.086 0.000 1.154 70 Y CA 1.062 59.122 58.100 -0.067 0.000 1.149 70 Y CB -1.078 37.301 38.460 -0.136 0.000 0.976 70 Y HN 0.223 nan 8.280 nan 0.000 0.505 71 H N -0.908 118.268 119.070 0.177 0.000 2.387 71 H HA -0.103 4.452 4.556 -0.000 0.000 0.299 71 H C 2.255 177.632 175.328 0.083 0.000 1.090 71 H CA 1.678 57.795 56.048 0.116 0.000 1.332 71 H CB -0.300 29.521 29.762 0.097 0.000 1.386 71 H HN 0.242 nan 8.280 nan 0.000 0.516 72 I N -0.233 120.437 120.570 0.167 0.000 2.286 72 I HA -0.195 3.974 4.170 -0.000 0.000 0.248 72 I C 2.692 178.854 176.117 0.075 0.000 1.115 72 I CA 1.151 62.510 61.300 0.098 0.000 1.392 72 I CB -0.400 37.630 38.000 0.050 0.000 1.065 72 I HN 0.374 nan 8.210 nan 0.000 0.418 73 G N 0.461 109.304 108.800 0.073 0.000 2.421 73 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 73 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 73 G C 1.695 176.631 174.900 0.060 0.000 1.171 73 G CA 0.871 46.005 45.100 0.057 0.000 0.775 73 G HN 0.234 nan 8.290 nan 0.000 0.543 74 V N 1.316 121.272 119.914 0.070 0.000 2.358 74 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 74 V C 2.492 178.638 176.094 0.086 0.000 1.047 74 V CA 2.044 64.383 62.300 0.065 0.000 1.035 74 V CB -0.763 31.090 31.823 0.050 0.000 0.658 74 V HN 0.444 nan 8.190 nan 0.000 0.452 75 N N -0.059 118.706 118.700 0.108 0.000 2.166 75 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 75 N C 1.776 177.340 175.510 0.091 0.000 1.019 75 N CA 1.210 54.322 53.050 0.104 0.000 0.856 75 N CB -0.160 38.397 38.487 0.117 0.000 0.993 75 N HN 0.289 nan 8.380 nan 0.000 0.426 76 V N 1.561 121.522 119.914 0.080 0.000 2.343 76 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 76 V C 2.332 178.496 176.094 0.117 0.000 1.051 76 V CA 1.620 63.967 62.300 0.078 0.000 1.036 76 V CB -0.463 31.380 31.823 0.033 0.000 0.654 76 V HN 0.382 nan 8.190 nan 0.000 0.451 77 E N -0.107 120.155 120.200 0.104 0.000 2.072 77 E HA -0.208 4.141 4.350 -0.000 0.000 0.191 77 E C 2.176 178.877 176.600 0.168 0.000 0.985 77 E CA 1.833 58.320 56.400 0.145 0.000 0.801 77 E CB -0.119 29.639 29.700 0.097 0.000 0.750 77 E HN 0.623 nan 8.360 nan 0.000 0.452 78 T N 1.863 116.485 114.554 0.114 0.000 2.708 78 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 78 T C 1.814 176.562 174.700 0.081 0.000 1.037 78 T CA 1.201 63.352 62.100 0.085 0.000 1.146 78 T CB -0.324 68.585 68.868 0.068 0.000 0.865 78 T HN 0.141 nan 8.240 nan 0.000 0.435 79 L N 0.885 122.169 121.223 0.102 0.000 2.042 79 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 79 L C 2.034 178.981 176.870 0.128 0.000 1.076 79 L CA 1.643 56.542 54.840 0.097 0.000 0.749 79 L CB -1.034 41.099 42.059 0.124 0.000 0.893 79 L HN 0.222 nan 8.230 nan 0.000 0.432 80 F N 0.552 120.520 119.950 0.031 0.000 2.095 80 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 80 F C 2.184 177.989 175.800 0.010 0.000 1.104 80 F CA 1.732 59.748 58.000 0.028 0.000 1.232 80 F CB -1.106 37.910 39.000 0.026 0.000 0.987 80 F HN 0.138 nan 8.300 nan 0.000 0.475 81 G N 0.530 109.249 108.800 -0.134 0.000 2.433 81 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 81 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 81 G C 1.604 176.379 174.900 -0.209 0.000 1.186 81 G CA 0.974 45.929 45.100 -0.241 0.000 0.779 81 G HN 0.344 nan 8.290 nan 0.000 0.543 82 L N -0.027 121.129 121.223 -0.112 0.000 2.017 82 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 82 L C 2.690 179.477 176.870 -0.137 0.000 1.073 82 L CA 1.155 55.934 54.840 -0.101 0.000 0.745 82 L CB -0.972 41.052 42.059 -0.059 0.000 0.894 82 L HN 0.234 nan 8.230 nan 0.000 0.432 83 L N -1.268 119.873 121.223 -0.136 0.000 2.131 83 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 83 L C 2.315 179.075 176.870 -0.184 0.000 1.092 83 L CA 1.837 56.585 54.840 -0.153 0.000 0.759 83 L CB -0.869 41.130 42.059 -0.102 0.000 0.903 83 L HN 0.268 nan 8.230 nan 0.000 0.435 84 T N -0.839 113.552 114.554 -0.272 0.000 2.708 84 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 84 T C 1.730 176.318 174.700 -0.187 0.000 1.037 84 T CA 1.600 63.531 62.100 -0.283 0.000 1.146 84 T CB -0.155 68.423 68.868 -0.484 0.000 0.865 84 T HN 0.341 nan 8.240 nan 0.000 0.435 85 E N 0.848 120.941 120.200 -0.177 0.000 2.077 85 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 85 E C 2.368 178.897 176.600 -0.119 0.000 0.989 85 E CA 1.162 57.485 56.400 -0.128 0.000 0.800 85 E CB -0.162 29.470 29.700 -0.113 0.000 0.746 85 E HN 0.278 nan 8.360 nan 0.000 0.452 86 Q N -0.173 119.542 119.800 -0.142 0.000 2.123 86 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 86 Q C 2.429 178.341 176.000 -0.147 0.000 0.966 86 Q CA 0.944 56.649 55.803 -0.163 0.000 0.845 86 Q CB -0.152 28.468 28.738 -0.196 0.000 0.907 86 Q HN 0.439 nan 8.270 nan 0.000 0.439 87 I N 0.344 120.835 120.570 -0.132 0.000 2.315 87 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 87 I C 2.170 178.248 176.117 -0.065 0.000 1.117 87 I CA 0.513 61.753 61.300 -0.101 0.000 1.404 87 I CB -0.206 37.739 38.000 -0.091 0.000 1.071 87 I HN 0.149 nan 8.210 nan 0.000 0.419 88 L N 1.215 122.398 121.223 -0.066 0.000 2.046 88 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 88 L C 2.549 179.412 176.870 -0.012 0.000 1.077 88 L CA 2.093 56.910 54.840 -0.037 0.000 0.747 88 L CB -0.719 41.313 42.059 -0.046 0.000 0.896 88 L HN 0.178 nan 8.230 nan 0.000 0.432 89 A N -0.668 122.134 122.820 -0.029 0.000 1.933 89 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 89 A C 2.334 179.953 177.584 0.058 0.000 1.175 89 A CA 1.472 53.515 52.037 0.009 0.000 0.628 89 A CB -1.516 17.451 19.000 -0.055 0.000 0.814 89 A HN 0.519 nan 8.150 nan 0.000 0.444 90 G N -0.074 108.722 108.800 -0.007 0.000 2.421 90 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.216 90 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.216 90 G C 1.556 176.513 174.900 0.095 0.000 1.171 90 G CA 1.035 46.151 45.100 0.026 0.000 0.775 90 G HN 0.426 nan 8.290 nan 0.000 0.543 91 L N 0.035 121.288 121.223 0.049 0.000 2.042 91 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 91 L C 3.013 179.923 176.870 0.066 0.000 1.076 91 L CA 0.864 55.731 54.840 0.046 0.000 0.749 91 L CB -0.499 41.570 42.059 0.017 0.000 0.893 91 L HN 0.262 nan 8.230 nan 0.000 0.432 92 C N -1.257 118.095 119.300 0.086 0.000 2.435 92 C HA -0.145 4.315 4.460 -0.000 0.000 0.279 92 C C 2.599 177.670 174.990 0.135 0.000 1.321 92 C CA 0.052 59.123 59.018 0.089 0.000 1.752 92 C CB -0.793 27.004 27.740 0.094 0.000 1.959 92 C HN 0.434 nan 8.230 nan 0.000 0.500 93 F N 1.591 121.587 119.950 0.078 0.000 2.000 93 F HA 0.198 4.725 4.527 -0.000 0.000 0.295 93 F C 1.574 177.418 175.800 0.073 0.000 1.159 93 F CA 2.112 60.208 58.000 0.161 0.000 1.171 93 F CB -0.691 38.420 39.000 0.184 0.000 0.971 93 F HN 0.266 nan 8.300 nan 0.000 0.479 105 N N 1.403 120.095 118.700 -0.013 0.000 2.918 105 N HA 0.364 5.104 4.740 -0.000 0.000 0.247 105 N C -1.344 174.157 175.510 -0.015 0.000 1.117 105 N CA -0.080 52.962 53.050 -0.013 0.000 1.005 105 N CB 0.618 39.095 38.487 -0.016 0.000 1.297 105 N HN 0.165 nan 8.380 nan 0.000 0.513 106 E N -0.337 119.857 120.200 -0.011 0.000 3.170 106 E HA 0.337 4.686 4.350 -0.000 0.000 0.212 106 E C -2.476 174.121 176.600 -0.005 0.000 1.143 106 E CA -2.078 54.316 56.400 -0.009 0.000 1.139 106 E CB -0.157 29.538 29.700 -0.008 0.000 1.346 106 E HN 0.109 nan 8.360 nan 0.000 0.432 107 P HA -0.230 nan 4.420 nan 0.000 0.233 107 P C -0.429 176.869 177.300 -0.002 0.000 1.040 107 P CA 0.467 63.566 63.100 -0.001 0.000 0.831 107 P CB -0.346 31.356 31.700 0.004 0.000 0.734 108 C N 2.017 121.315 119.300 -0.003 0.000 2.370 108 C HA 0.472 4.931 4.460 -0.000 0.000 0.354 108 C C 2.147 177.132 174.990 -0.007 0.000 1.218 108 C CA -1.090 57.926 59.018 -0.003 0.000 2.154 108 C CB 1.250 28.990 27.740 -0.000 0.000 2.391 108 C HN 0.665 nan 8.230 nan 0.000 0.540 109 R N 0.951 121.443 120.500 -0.013 0.000 2.170 109 R HA -0.193 4.146 4.340 -0.000 0.000 0.242 109 R C 2.122 178.416 176.300 -0.011 0.000 1.145 109 R CA 2.237 58.323 56.100 -0.025 0.000 0.984 109 R CB -0.313 29.968 30.300 -0.033 0.000 0.869 109 R HN 0.987 nan 8.270 nan 0.000 0.455 110 E N -0.538 119.665 120.200 0.005 0.000 2.070 110 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 110 E C 1.233 177.849 176.600 0.026 0.000 1.004 110 E CA 2.059 58.472 56.400 0.021 0.000 0.805 110 E CB -0.021 29.690 29.700 0.019 0.000 0.744 110 E HN 0.375 nan 8.360 nan 0.000 0.451 111 T N 0.462 115.024 114.554 0.015 0.000 2.777 111 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 111 T C 1.888 176.598 174.700 0.017 0.000 1.040 111 T CA 1.244 63.354 62.100 0.016 0.000 1.141 111 T CB -0.267 68.606 68.868 0.008 0.000 0.868 111 T HN 0.351 nan 8.240 nan 0.000 0.444 112 A N 2.028 124.848 122.820 -0.000 0.000 1.930 112 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 112 A C 2.586 180.165 177.584 -0.009 0.000 1.175 112 A CA 1.971 53.998 52.037 -0.017 0.000 0.627 112 A CB -0.826 18.145 19.000 -0.048 0.000 0.815 112 A HN 0.595 nan 8.150 nan 0.000 0.443 113 S N -0.398 115.305 115.700 0.004 0.000 2.383 113 S HA -0.112 4.357 4.470 -0.000 0.000 0.227 113 S C 1.812 176.561 174.600 0.248 0.000 1.026 113 S CA 1.363 59.604 58.200 0.068 0.000 0.981 113 S CB -0.533 62.729 63.200 0.105 0.000 0.818 113 S HN 0.365 nan 8.310 nan 0.000 0.472 114 L N 1.451 122.763 121.223 0.150 0.000 2.072 114 L HA 0.243 4.583 4.340 -0.000 0.000 0.205 114 L C 2.257 179.200 176.870 0.121 0.000 1.079 114 L CA 1.345 56.263 54.840 0.130 0.000 0.752 114 L CB -0.770 41.334 42.059 0.074 0.000 0.906 114 L HN 0.335 nan 8.230 nan 0.000 0.436 115 L N -0.781 120.498 121.223 0.094 0.000 2.046 115 L HA -0.183 4.156 4.340 -0.000 0.000 0.208 115 L C 2.642 179.596 176.870 0.140 0.000 1.077 115 L CA 1.178 56.070 54.840 0.086 0.000 0.747 115 L CB -0.923 41.162 42.059 0.044 0.000 0.896 115 L HN 0.358 nan 8.230 nan 0.000 0.432 116 A N 0.033 122.947 122.820 0.157 0.000 1.902 116 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 116 A C 2.515 180.314 177.584 0.358 0.000 1.181 116 A CA 1.751 53.924 52.037 0.228 0.000 0.623 116 A CB -0.632 18.448 19.000 0.134 0.000 0.818 116 A HN 0.410 nan 8.150 nan 0.000 0.443 117 A N -0.521 122.507 122.820 0.348 0.000 1.930 117 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 117 A C 2.197 179.834 177.584 0.088 0.000 1.175 117 A CA 1.273 53.406 52.037 0.161 0.000 0.627 117 A CB -0.406 18.615 19.000 0.035 0.000 0.815 117 A HN 0.396 nan 8.150 nan 0.000 0.443 118 R N -1.254 119.307 120.500 0.102 0.000 2.081 118 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 118 R C 1.924 178.256 176.300 0.053 0.000 1.131 118 R CA 1.540 57.673 56.100 0.056 0.000 0.960 118 R CB -1.238 29.099 30.300 0.061 0.000 0.856 118 R HN 0.649 nan 8.270 nan 0.000 0.436 119 F N 1.568 121.520 119.950 0.003 0.000 2.102 119 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 119 F C 2.189 177.979 175.800 -0.017 0.000 1.105 119 F CA 1.242 59.234 58.000 -0.014 0.000 1.239 119 F CB -0.396 38.597 39.000 -0.010 0.000 0.991 119 F HN -0.145 nan 8.300 nan 0.000 0.474 120 I N 0.415 120.943 120.570 -0.070 0.000 2.335 120 I HA -0.326 3.843 4.170 -0.000 0.000 0.251 120 I C 2.524 178.502 176.117 -0.233 0.000 1.129 120 I CA 1.585 62.785 61.300 -0.166 0.000 1.402 120 I CB -0.668 37.350 38.000 0.029 0.000 1.069 120 I HN 0.354 nan 8.210 nan 0.000 0.424 121 S N 0.091 115.689 115.700 -0.169 0.000 2.507 121 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 121 S C 1.719 176.206 174.600 -0.189 0.000 0.988 121 S CA 0.714 58.827 58.200 -0.146 0.000 0.944 121 S CB -0.126 63.017 63.200 -0.095 0.000 0.762 121 S HN 0.257 nan 8.310 nan 0.000 0.526 122 K N 0.852 121.073 120.400 -0.299 0.000 2.393 122 K HA 0.460 4.779 4.320 -0.000 0.000 0.193 122 K C 1.511 177.899 176.600 -0.353 0.000 1.026 122 K CA 0.071 56.173 56.287 -0.308 0.000 1.064 122 K CB -0.358 31.938 32.500 -0.339 0.000 0.833 122 K HN 0.338 nan 8.250 nan 0.000 0.521 123 L N 0.764 121.743 121.223 -0.405 0.000 2.079 123 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 123 L C -0.871 175.860 176.870 -0.232 0.000 1.081 123 L CA 1.377 56.015 54.840 -0.336 0.000 0.752 123 L CB -1.082 40.808 42.059 -0.282 0.000 0.896 123 L HN 0.097 nan 8.230 nan 0.000 0.433 124 P HA -0.182 nan 4.420 nan 0.000 0.217 124 P C 1.358 178.578 177.300 -0.133 0.000 1.150 124 P CA 1.116 64.132 63.100 -0.140 0.000 0.832 124 P CB 0.158 31.793 31.700 -0.108 0.000 0.787 125 E N -0.179 119.941 120.200 -0.134 0.000 2.072 125 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 125 E C 1.882 178.401 176.600 -0.135 0.000 0.982 125 E CA 1.050 57.385 56.400 -0.108 0.000 0.803 125 E CB -1.192 28.455 29.700 -0.088 0.000 0.755 125 E HN 0.092 nan 8.360 nan 0.000 0.453 126 L N 0.268 121.387 121.223 -0.174 0.000 2.083 126 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 126 L C 2.849 179.593 176.870 -0.209 0.000 1.083 126 L CA 1.614 56.345 54.840 -0.182 0.000 0.752 126 L CB -0.493 41.445 42.059 -0.203 0.000 0.899 126 L HN 0.176 nan 8.230 nan 0.000 0.433 127 R N 0.530 120.889 120.500 -0.234 0.000 2.081 127 R HA -0.164 4.175 4.340 -0.000 0.000 0.235 127 R C 2.445 178.632 176.300 -0.189 0.000 1.131 127 R CA 1.368 57.304 56.100 -0.274 0.000 0.960 127 R CB -0.069 30.084 30.300 -0.246 0.000 0.856 127 R HN 0.302 nan 8.270 nan 0.000 0.436 128 R N 0.090 120.504 120.500 -0.143 0.000 2.081 128 R HA -0.081 4.258 4.340 -0.000 0.000 0.235 128 R C 2.365 178.574 176.300 -0.151 0.000 1.131 128 R CA 1.729 57.766 56.100 -0.105 0.000 0.960 128 R CB -0.310 29.954 30.300 -0.060 0.000 0.856 128 R HN 0.316 nan 8.270 nan 0.000 0.436 129 I N 0.778 121.221 120.570 -0.212 0.000 2.233 129 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 129 I C 2.234 178.196 176.117 -0.260 0.000 1.093 129 I CA 1.170 62.253 61.300 -0.363 0.000 1.380 129 I CB -0.299 37.470 38.000 -0.384 0.000 1.067 129 I HN 0.110 nan 8.210 nan 0.000 0.413 130 L N 0.824 121.950 121.223 -0.163 0.000 2.127 130 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 130 L C 2.869 179.706 176.870 -0.055 0.000 1.089 130 L CA 1.196 56.000 54.840 -0.061 0.000 0.757 130 L CB -0.749 41.302 42.059 -0.012 0.000 0.899 130 L HN 0.262 nan 8.230 nan 0.000 0.434 131 A N 0.295 123.056 122.820 -0.098 0.000 1.940 131 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 131 A C 2.466 179.927 177.584 -0.205 0.000 1.176 131 A CA 2.387 54.354 52.037 -0.117 0.000 0.631 131 A CB -0.961 17.984 19.000 -0.091 0.000 0.814 131 A HN 0.542 nan 8.150 nan 0.000 0.446 132 T N -2.507 111.888 114.554 -0.265 0.000 2.904 132 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 132 T C 1.307 175.796 174.700 -0.352 0.000 1.059 132 T CA 1.419 63.229 62.100 -0.483 0.000 1.137 132 T CB -0.402 67.923 68.868 -0.905 0.000 0.879 132 T HN 0.402 nan 8.240 nan 0.000 0.467 133 D N 1.245 121.523 120.400 -0.204 0.000 2.117 133 D HA -0.021 4.619 4.640 -0.000 0.000 0.198 133 D C 2.335 178.571 176.300 -0.108 0.000 0.982 133 D CA 0.797 54.747 54.000 -0.084 0.000 0.828 133 D CB -0.383 40.415 40.800 -0.004 0.000 0.967 133 D HN 0.329 nan 8.370 nan 0.000 0.464 134 V N 1.364 121.169 119.914 -0.182 0.000 2.343 134 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 134 V C 2.288 178.179 176.094 -0.339 0.000 1.051 134 V CA 1.587 63.702 62.300 -0.308 0.000 1.036 134 V CB -0.454 31.083 31.823 -0.478 0.000 0.654 134 V HN 0.166 nan 8.190 nan 0.000 0.451 135 E N 0.332 120.348 120.200 -0.306 0.000 2.077 135 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 135 E C 2.323 179.103 176.600 0.301 0.000 0.989 135 E CA 1.323 57.723 56.400 -0.000 0.000 0.800 135 E CB -0.351 29.465 29.700 0.193 0.000 0.746 135 E HN 0.600 nan 8.360 nan 0.000 0.452 136 A N 1.283 124.223 122.820 0.200 0.000 1.930 136 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 136 A C 2.346 180.000 177.584 0.116 0.000 1.175 136 A CA 1.544 53.708 52.037 0.213 0.000 0.627 136 A CB -0.517 18.580 19.000 0.162 0.000 0.815 136 A HN 0.290 nan 8.150 nan 0.000 0.443 137 A N -1.623 121.220 122.820 0.038 0.000 1.930 137 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 137 A C 2.106 179.727 177.584 0.062 0.000 1.175 137 A CA 1.580 53.621 52.037 0.007 0.000 0.627 137 A CB -0.648 18.330 19.000 -0.036 0.000 0.815 137 A HN 0.704 nan 8.150 nan 0.000 0.443 138 Y N -1.116 119.168 120.300 -0.027 0.000 2.153 138 Y HA -0.151 4.398 4.550 -0.000 0.000 0.289 138 Y C 2.127 178.022 175.900 -0.008 0.000 1.119 138 Y CA 1.641 59.726 58.100 -0.024 0.000 1.116 138 Y CB -0.666 37.841 38.460 0.078 0.000 1.004 138 Y HN 0.312 nan 8.280 nan 0.000 0.501 139 Y N 0.050 120.376 120.300 0.043 0.000 2.315 139 Y HA -0.081 4.468 4.550 -0.000 0.000 0.288 139 Y C 2.438 178.281 175.900 -0.095 0.000 1.154 139 Y CA 1.555 59.616 58.100 -0.065 0.000 1.229 139 Y CB -0.754 37.769 38.460 0.105 0.000 0.980 139 Y HN 0.279 nan 8.280 nan 0.000 0.540 140 G N -1.800 107.048 108.800 0.081 0.000 3.393 140 G HA2 0.015 3.975 3.960 -0.000 0.000 0.255 140 G HA3 0.015 3.975 3.960 -0.000 0.000 0.255 140 G C -0.398 174.498 174.900 -0.007 0.000 1.097 140 G CA -0.040 45.082 45.100 0.037 0.000 0.780 140 G HN 0.124 nan 8.290 nan 0.000 0.540 141 D N 0.314 120.682 120.400 -0.053 0.000 2.408 141 D HA 0.284 4.924 4.640 -0.000 0.000 0.261 141 D C -1.912 174.347 176.300 -0.067 0.000 1.190 141 D CA -1.559 52.421 54.000 -0.033 0.000 0.910 141 D CB 2.256 43.064 40.800 0.014 0.000 1.097 141 D HN -0.101 nan 8.370 nan 0.000 0.522 142 P HA -0.082 nan 4.420 nan 0.000 0.221 142 P C 0.994 178.288 177.300 -0.010 0.000 1.145 142 P CA 0.759 63.832 63.100 -0.046 0.000 0.795 142 P CB 0.369 32.067 31.700 -0.004 0.000 0.775 143 A N -0.883 121.957 122.820 0.034 0.000 2.167 143 A HA 0.278 4.598 4.320 -0.000 0.000 0.214 143 A C 1.288 178.947 177.584 0.125 0.000 1.151 143 A CA 0.575 52.657 52.037 0.075 0.000 0.735 143 A CB -0.905 18.148 19.000 0.089 0.000 0.802 143 A HN 0.234 nan 8.150 nan 0.000 0.467 144 A N -0.561 122.327 122.820 0.113 0.000 2.331 144 A HA 0.537 4.856 4.320 -0.000 0.000 0.283 144 A C 0.674 178.333 177.584 0.124 0.000 1.142 144 A CA 0.291 52.426 52.037 0.164 0.000 0.812 144 A CB 0.265 19.339 19.000 0.122 0.000 1.074 144 A HN 0.238 nan 8.150 nan 0.000 0.497 145 T N -0.212 114.448 114.554 0.177 0.000 3.170 145 T HA 0.338 4.688 4.350 -0.000 0.000 0.288 145 T C -0.368 174.433 174.700 0.167 0.000 0.992 145 T CA 0.252 62.466 62.100 0.190 0.000 0.909 145 T CB -0.607 68.318 68.868 0.095 0.000 1.133 145 T HN 0.997 nan 8.240 nan 0.000 0.530 146 C N -0.268 119.100 119.300 0.113 0.000 3.292 146 C HA 0.412 4.872 4.460 -0.000 0.000 0.368 146 C C 0.469 175.376 174.990 -0.139 0.000 1.141 146 C CA -1.058 57.877 59.018 -0.139 0.000 1.194 146 C CB -0.381 27.312 27.740 -0.078 0.000 1.533 146 C HN 0.535 nan 8.230 nan 0.000 0.532 147 F N 2.242 121.914 119.950 -0.463 0.000 2.171 147 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 147 F C 2.213 177.777 175.800 -0.393 0.000 1.090 147 F CA 1.410 59.150 58.000 -0.434 0.000 1.293 147 F CB 0.012 38.780 39.000 -0.387 0.000 1.013 147 F HN 0.940 nan 8.300 nan 0.000 0.486 148 G N -0.195 108.574 108.800 -0.052 0.000 2.422 148 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 148 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 148 G C 1.354 176.195 174.900 -0.099 0.000 1.146 148 G CA 0.829 45.913 45.100 -0.027 0.000 0.769 148 G HN 0.389 nan 8.290 nan 0.000 0.547 149 E N 0.015 120.153 120.200 -0.103 0.000 2.106 149 E HA -0.061 4.288 4.350 -0.000 0.000 0.192 149 E C 2.431 178.874 176.600 -0.262 0.000 0.984 149 E CA 0.484 56.824 56.400 -0.100 0.000 0.806 149 E CB -0.164 29.514 29.700 -0.038 0.000 0.750 149 E HN 0.523 nan 8.360 nan 0.000 0.458 150 I N 0.805 121.071 120.570 -0.507 0.000 2.163 150 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 150 I C 2.415 178.265 176.117 -0.446 0.000 1.081 150 I CA 1.024 61.818 61.300 -0.843 0.000 1.353 150 I CB -0.223 37.343 38.000 -0.724 0.000 1.054 150 I HN 0.192 nan 8.210 nan 0.000 0.407 151 I N 0.090 120.361 120.570 -0.497 0.000 2.286 151 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 151 I C 2.566 178.498 176.117 -0.309 0.000 1.115 151 I CA 1.232 62.180 61.300 -0.587 0.000 1.392 151 I CB -0.315 37.035 38.000 -1.082 0.000 1.065 151 I HN 0.150 nan 8.210 nan 0.000 0.418 152 S N -0.089 115.444 115.700 -0.279 0.000 2.383 152 S HA -0.155 4.314 4.470 -0.000 0.000 0.227 152 S C 1.720 176.328 174.600 0.014 0.000 1.026 152 S CA 1.553 59.648 58.200 -0.175 0.000 0.981 152 S CB -0.140 63.000 63.200 -0.099 0.000 0.818 152 S HN 0.765 nan 8.310 nan 0.000 0.472 153 C N -2.403 116.955 119.300 0.096 0.000 4.154 153 C HA 0.477 4.936 4.460 -0.000 0.000 0.359 153 C C -0.113 175.030 174.990 0.255 0.000 1.702 153 C CA -1.014 58.109 59.018 0.174 0.000 1.900 153 C CB -1.303 26.525 27.740 0.146 0.000 3.051 153 C HN 0.248 nan 8.230 nan 0.000 0.670 154 Y N 4.052 124.350 120.300 -0.004 0.000 2.496 154 Y HA 0.287 4.837 4.550 -0.000 0.000 0.334 154 Y C -0.608 175.294 175.900 0.005 0.000 1.080 154 Y CA -1.616 56.476 58.100 -0.012 0.000 1.355 154 Y CB 0.387 38.817 38.460 -0.049 0.000 1.193 154 Y HN 0.279 nan 8.280 nan 0.000 0.523 155 P HA -0.200 nan 4.420 nan 0.000 0.217 155 P C 1.086 178.427 177.300 0.068 0.000 1.150 155 P CA 1.853 64.995 63.100 0.070 0.000 0.832 155 P CB 0.224 31.944 31.700 0.034 0.000 0.787 156 A N 0.726 123.573 122.820 0.046 0.000 1.883 156 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 156 A C 2.291 179.909 177.584 0.056 0.000 1.186 156 A CA 1.619 53.670 52.037 0.024 0.000 0.624 156 A CB -1.411 17.565 19.000 -0.039 0.000 0.822 156 A HN 0.049 nan 8.150 nan 0.000 0.444 157 I N -0.303 120.310 120.570 0.071 0.000 2.286 157 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 157 I C 2.545 178.715 176.117 0.088 0.000 1.115 157 I CA 1.460 62.795 61.300 0.058 0.000 1.392 157 I CB -1.260 36.733 38.000 -0.012 0.000 1.065 157 I HN 0.380 nan 8.210 nan 0.000 0.418 158 R N 0.689 121.240 120.500 0.086 0.000 2.075 158 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 158 R C 2.435 178.787 176.300 0.087 0.000 1.126 158 R CA 1.502 57.647 56.100 0.075 0.000 0.963 158 R CB -0.372 29.974 30.300 0.077 0.000 0.858 158 R HN 0.343 nan 8.270 nan 0.000 0.435 159 A N 1.223 124.103 122.820 0.099 0.000 1.873 159 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 159 A C 2.158 179.840 177.584 0.163 0.000 1.186 159 A CA 1.185 53.292 52.037 0.116 0.000 0.616 159 A CB -0.470 18.591 19.000 0.101 0.000 0.823 159 A HN 0.172 nan 8.150 nan 0.000 0.442 160 I N -0.188 120.487 120.570 0.174 0.000 2.286 160 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 160 I C 2.651 178.909 176.117 0.234 0.000 1.115 160 I CA 1.322 62.773 61.300 0.251 0.000 1.392 160 I CB -0.258 37.886 38.000 0.240 0.000 1.065 160 I HN 0.225 nan 8.210 nan 0.000 0.418 161 S N 0.869 116.665 115.700 0.161 0.000 2.356 161 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 161 S C 1.741 176.389 174.600 0.080 0.000 1.032 161 S CA 1.624 59.894 58.200 0.117 0.000 1.005 161 S CB -0.420 62.855 63.200 0.125 0.000 0.867 161 S HN 0.423 nan 8.310 nan 0.000 0.449 162 N N 0.512 119.263 118.700 0.085 0.000 2.104 162 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 162 N C 1.521 177.068 175.510 0.062 0.000 1.024 162 N CA 1.359 54.444 53.050 0.060 0.000 0.853 162 N CB -0.506 38.024 38.487 0.072 0.000 1.008 162 N HN 0.536 nan 8.380 nan 0.000 0.424 163 Y N 1.718 122.039 120.300 0.034 0.000 2.070 163 Y HA -0.145 4.405 4.550 -0.000 0.000 0.280 163 Y C 2.030 177.958 175.900 0.047 0.000 1.148 163 Y CA 1.666 59.780 58.100 0.023 0.000 1.125 163 Y CB -0.315 38.146 38.460 0.002 0.000 0.975 163 Y HN -0.056 nan 8.280 nan 0.000 0.492 164 R N 0.134 120.390 120.500 -0.407 0.000 2.120 164 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 164 R C 2.337 178.531 176.300 -0.177 0.000 1.123 164 R CA 1.800 57.649 56.100 -0.418 0.000 0.975 164 R CB -0.505 29.729 30.300 -0.110 0.000 0.866 164 R HN 0.459 nan 8.270 nan 0.000 0.446 165 I N 0.430 120.966 120.570 -0.056 0.000 2.202 165 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 165 I C 2.589 178.708 176.117 0.003 0.000 1.091 165 I CA 1.174 62.531 61.300 0.096 0.000 1.368 165 I CB -0.344 37.704 38.000 0.080 0.000 1.058 165 I HN 0.157 nan 8.210 nan 0.000 0.410 166 A N -0.309 122.456 122.820 -0.090 0.000 1.930 166 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 166 A C 2.314 179.844 177.584 -0.089 0.000 1.175 166 A CA 1.534 53.513 52.037 -0.097 0.000 0.627 166 A CB -1.061 17.901 19.000 -0.064 0.000 0.815 166 A HN 0.508 nan 8.150 nan 0.000 0.443 167 H N -0.687 118.202 119.070 -0.302 0.000 2.319 167 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 167 H C 2.172 177.432 175.328 -0.113 0.000 1.092 167 H CA 2.021 57.913 56.048 -0.261 0.000 1.302 167 H CB 0.102 29.557 29.762 -0.512 0.000 1.373 167 H HN 0.510 nan 8.280 nan 0.000 0.497 168 E N 0.697 120.857 120.200 -0.067 0.000 2.077 168 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 168 E C 2.304 178.910 176.600 0.009 0.000 0.989 168 E CA 0.696 57.085 56.400 -0.018 0.000 0.800 168 E CB -0.390 29.391 29.700 0.136 0.000 0.746 168 E HN 0.312 nan 8.360 nan 0.000 0.452 169 L N 0.152 121.381 121.223 0.011 0.000 2.083 169 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 169 L C 2.347 179.177 176.870 -0.067 0.000 1.083 169 L CA 1.342 56.152 54.840 -0.051 0.000 0.752 169 L CB -1.130 40.830 42.059 -0.165 0.000 0.899 169 L HN 0.312 nan 8.230 nan 0.000 0.433 170 L N -0.927 120.240 121.223 -0.095 0.000 2.027 170 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 170 L C 2.337 179.143 176.870 -0.105 0.000 1.074 170 L CA 1.554 56.341 54.840 -0.087 0.000 0.745 170 L CB -0.491 41.519 42.059 -0.081 0.000 0.898 170 L HN 0.111 nan 8.230 nan 0.000 0.433 171 I N -0.247 120.211 120.570 -0.187 0.000 2.208 171 I HA -0.304 3.865 4.170 -0.000 0.000 0.245 171 I C 2.425 178.498 176.117 -0.073 0.000 1.097 171 I CA 1.506 62.709 61.300 -0.161 0.000 1.363 171 I CB -1.192 36.678 38.000 -0.217 0.000 1.051 171 I HN 0.312 nan 8.210 nan 0.000 0.413 172 L N 0.255 121.451 121.223 -0.045 0.000 2.551 172 L HA 0.022 4.362 4.340 -0.000 0.000 0.228 172 L C 1.468 178.332 176.870 -0.011 0.000 1.153 172 L CA 0.730 55.563 54.840 -0.011 0.000 0.851 172 L CB -0.547 41.526 42.059 0.024 0.000 0.959 172 L HN 0.533 nan 8.230 nan 0.000 0.451 173 G N -0.088 108.699 108.800 -0.021 0.000 2.132 173 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 173 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 173 G C 0.063 174.957 174.900 -0.009 0.000 1.000 173 G CA -0.108 44.986 45.100 -0.011 0.000 0.693 173 G HN 0.077 nan 8.290 nan 0.000 0.515 174 V N 3.035 122.937 119.914 -0.020 0.000 2.389 174 V HA 0.418 4.538 4.120 -0.000 0.000 0.264 174 V C -0.877 175.209 176.094 -0.014 0.000 1.049 174 V CA -1.030 61.255 62.300 -0.025 0.000 0.932 174 V CB 1.168 32.957 31.823 -0.057 0.000 1.011 174 V HN 0.327 nan 8.190 nan 0.000 0.475 175 P HA 0.326 nan 4.420 nan 0.000 0.279 175 P C 0.607 177.929 177.300 0.036 0.000 1.252 175 P CA -0.242 62.880 63.100 0.036 0.000 0.811 175 P CB 2.188 33.927 31.700 0.064 0.000 1.035 176 L N 1.170 122.428 121.223 0.057 0.000 3.447 176 L HA -0.313 4.026 4.340 -0.000 0.000 0.337 176 L C 1.791 178.715 176.870 0.090 0.000 4.145 176 L CA 1.988 56.867 54.840 0.065 0.000 1.229 176 L CB -2.108 39.955 42.059 0.006 0.000 3.307 176 L HN 0.274 nan 8.230 nan 0.000 0.751 177 I N 0.064 120.634 120.570 0.001 0.000 2.185 177 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 177 I C -0.081 176.045 176.117 0.014 0.000 1.088 177 I CA 2.616 63.895 61.300 -0.036 0.000 1.347 177 I CB -2.538 35.383 38.000 -0.131 0.000 1.041 177 I HN 0.378 nan 8.210 nan 0.000 0.415 178 P HA -0.152 nan 4.420 nan 0.000 0.215 178 P C 1.860 179.147 177.300 -0.022 0.000 1.157 178 P CA 1.400 64.477 63.100 -0.039 0.000 0.868 178 P CB -0.062 31.604 31.700 -0.056 0.000 0.788 179 R N -1.047 119.438 120.500 -0.025 0.000 2.092 179 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 179 R C 2.038 178.330 176.300 -0.014 0.000 1.119 179 R CA 1.436 57.496 56.100 -0.066 0.000 0.970 179 R CB -1.688 28.567 30.300 -0.075 0.000 0.864 179 R HN 0.072 nan 8.270 nan 0.000 0.440 180 F N 0.191 120.095 119.950 -0.077 0.000 2.095 180 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 180 F C 2.058 177.835 175.800 -0.039 0.000 1.104 180 F CA 1.758 59.720 58.000 -0.063 0.000 1.232 180 F CB -0.200 38.745 39.000 -0.093 0.000 0.987 180 F HN -0.013 nan 8.300 nan 0.000 0.475 181 I N -0.559 120.112 120.570 0.168 0.000 2.226 181 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 181 I C 2.437 178.596 176.117 0.070 0.000 1.100 181 I CA 1.845 63.196 61.300 0.086 0.000 1.374 181 I CB -0.849 37.156 38.000 0.009 0.000 1.057 181 I HN 0.259 nan 8.210 nan 0.000 0.413 182 T N -2.062 112.521 114.554 0.049 0.000 2.857 182 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 182 T C 1.104 175.855 174.700 0.085 0.000 1.048 182 T CA 0.364 62.502 62.100 0.062 0.000 1.139 182 T CB -0.206 68.684 68.868 0.037 0.000 0.874 182 T HN 0.114 nan 8.240 nan 0.000 0.455 186 H N 1.543 120.638 119.070 0.043 0.000 2.319 186 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 186 H C 2.286 177.633 175.328 0.030 0.000 1.092 186 H CA 2.693 58.761 56.048 0.034 0.000 1.302 186 H CB -0.207 29.567 29.762 0.021 0.000 1.373 186 H HN 0.447 nan 8.280 nan 0.000 0.497 187 S N -0.325 115.390 115.700 0.026 0.000 2.355 187 S HA -0.107 4.362 4.470 -0.000 0.000 0.222 187 S C 1.935 176.540 174.600 0.010 0.000 1.031 187 S CA 1.399 59.564 58.200 -0.059 0.000 0.993 187 S CB -0.122 63.050 63.200 -0.046 0.000 0.859 187 S HN 0.655 nan 8.310 nan 0.000 0.453 188 E N -0.225 120.009 120.200 0.058 0.000 2.285 188 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 188 E C 1.753 178.397 176.600 0.074 0.000 0.997 188 E CA 1.394 57.835 56.400 0.068 0.000 0.845 188 E CB 0.039 29.797 29.700 0.097 0.000 0.782 188 E HN 0.817 nan 8.360 nan 0.000 0.491 189 T N -4.817 109.792 114.554 0.092 0.000 2.986 189 T HA 0.317 4.666 4.350 -0.000 0.000 0.264 189 T C 1.484 176.245 174.700 0.102 0.000 0.964 189 T CA 0.370 62.523 62.100 0.089 0.000 0.895 189 T CB 1.023 69.944 68.868 0.089 0.000 1.163 189 T HN 0.191 nan 8.240 nan 0.000 0.517 190 G N 1.824 110.714 108.800 0.150 0.000 2.179 190 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 190 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 190 G C -0.034 174.989 174.900 0.204 0.000 0.977 190 G CA 0.191 45.405 45.100 0.190 0.000 0.641 190 G HN 0.682 nan 8.290 nan 0.000 0.533 191 I N 1.279 121.944 120.570 0.160 0.000 2.312 191 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 191 I C -0.592 175.502 176.117 -0.039 0.000 1.008 191 I CA -0.639 60.696 61.300 0.058 0.000 1.226 191 I CB 1.534 39.569 38.000 0.057 0.000 1.371 191 I HN 0.028 nan 8.210 nan 0.000 0.468 192 D N 8.262 128.523 120.400 -0.233 0.000 2.460 192 D HA 0.479 5.118 4.640 -0.000 0.000 0.232 192 D C -0.748 175.440 176.300 -0.185 0.000 1.079 192 D CA -0.188 53.556 54.000 -0.427 0.000 0.864 192 D CB 0.735 40.979 40.800 -0.926 0.000 1.048 192 D HN 0.301 nan 8.370 nan 0.000 0.523 193 I N 3.202 123.716 120.570 -0.094 0.000 2.382 193 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 193 I C -0.035 176.094 176.117 0.020 0.000 1.002 193 I CA -1.117 60.141 61.300 -0.069 0.000 1.135 193 I CB 1.477 39.411 38.000 -0.110 0.000 1.288 193 I HN 0.399 nan 8.210 nan 0.000 0.448 194 H N 8.758 127.792 119.070 -0.060 0.000 2.764 194 H HA 0.140 4.696 4.556 -0.000 0.000 0.341 194 H C -1.500 173.901 175.328 0.122 0.000 1.072 194 H CA -0.906 55.144 56.048 0.005 0.000 1.444 194 H CB 1.240 30.972 29.762 -0.050 0.000 1.458 194 H HN 0.335 nan 8.280 nan 0.000 0.572 195 P HA -0.142 nan 4.420 nan 0.000 0.220 195 P C 1.103 178.612 177.300 0.348 0.000 1.144 195 P CA 1.669 64.829 63.100 0.100 0.000 0.800 195 P CB 0.068 31.715 31.700 -0.088 0.000 0.772 196 G N -0.245 108.847 108.800 0.486 0.000 2.650 196 G HA2 0.161 4.120 3.960 -0.000 0.000 0.214 196 G HA3 0.161 4.120 3.960 -0.000 0.000 0.214 196 G C 0.800 175.890 174.900 0.317 0.000 1.136 196 G CA 0.363 45.737 45.100 0.456 0.000 0.789 196 G HN 0.493 nan 8.290 nan 0.000 0.536 197 A N -0.261 122.700 122.820 0.236 0.000 2.507 197 A HA 0.489 4.808 4.320 -0.000 0.000 0.235 197 A C 0.200 177.765 177.584 -0.033 0.000 1.070 197 A CA 0.176 52.217 52.037 0.007 0.000 0.768 197 A CB 0.386 19.279 19.000 -0.179 0.000 1.011 197 A HN 0.289 nan 8.150 nan 0.000 0.502 198 Q N 0.475 120.212 119.800 -0.106 0.000 2.333 198 Q HA 0.667 5.007 4.340 -0.000 0.000 0.265 198 Q C -1.378 174.501 176.000 -0.202 0.000 0.989 198 Q CA 0.087 55.817 55.803 -0.122 0.000 0.842 198 Q CB 0.770 29.497 28.738 -0.017 0.000 1.262 198 Q HN 0.559 nan 8.270 nan 0.000 0.451 199 I N 3.362 123.806 120.570 -0.211 0.000 2.499 199 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 199 I C 0.613 176.665 176.117 -0.109 0.000 1.048 199 I CA -1.221 59.892 61.300 -0.311 0.000 1.062 199 I CB 2.205 39.800 38.000 -0.675 0.000 1.238 199 I HN 0.749 nan 8.210 nan 0.000 0.426 200 G N 3.333 112.101 108.800 -0.053 0.000 2.611 200 G HA2 0.230 4.190 3.960 -0.000 0.000 0.273 200 G HA3 0.230 4.190 3.960 -0.000 0.000 0.273 200 G C -0.212 174.845 174.900 0.263 0.000 1.305 200 G CA -0.169 45.009 45.100 0.130 0.000 1.010 200 G HN 0.551 nan 8.290 nan 0.000 0.509 201 H N -1.604 117.532 119.070 0.110 0.000 2.639 201 H HA 0.239 4.794 4.556 -0.000 0.000 0.373 201 H C 0.454 175.933 175.328 0.252 0.000 1.372 201 H CA 0.292 56.428 56.048 0.146 0.000 1.448 201 H CB 0.014 29.896 29.762 0.199 0.000 1.544 201 H HN 0.730 nan 8.280 nan 0.000 0.615 202 H N -1.863 117.330 119.070 0.204 0.000 2.626 202 H HA -0.215 4.340 4.556 -0.000 0.000 0.317 202 H C -0.669 174.761 175.328 0.170 0.000 1.140 202 H CA 0.510 56.646 56.048 0.147 0.000 1.134 202 H CB -1.826 28.012 29.762 0.126 0.000 1.486 202 H HN 0.304 nan 8.280 nan 0.000 0.417 203 F N 0.608 120.594 119.950 0.060 0.000 2.385 203 F HA 0.558 5.084 4.527 -0.000 0.000 0.336 203 F C 0.436 176.230 175.800 -0.009 0.000 1.100 203 F CA -0.179 57.832 58.000 0.019 0.000 1.116 203 F CB 1.565 40.558 39.000 -0.011 0.000 1.166 203 F HN 0.123 nan 8.300 nan 0.000 0.511 204 T N 6.818 120.886 114.554 -0.809 0.000 2.916 204 T HA 0.644 4.994 4.350 -0.000 0.000 0.305 204 T C -1.254 172.920 174.700 -0.876 0.000 1.119 204 T CA -0.569 61.135 62.100 -0.660 0.000 1.008 204 T CB 0.836 69.517 68.868 -0.311 0.000 1.129 204 T HN 0.503 nan 8.240 nan 0.000 0.480 205 I N 3.459 123.663 120.570 -0.610 0.000 2.439 205 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 205 I C -0.671 175.204 176.117 -0.404 0.000 1.021 205 I CA -0.845 60.164 61.300 -0.483 0.000 1.091 205 I CB 1.847 39.657 38.000 -0.317 0.000 1.242 205 I HN 0.520 nan 8.210 nan 0.000 0.439 206 D N 6.497 126.571 120.400 -0.543 0.000 2.316 206 D HA 0.197 4.837 4.640 -0.000 0.000 0.245 206 D C 0.744 176.775 176.300 -0.448 0.000 1.171 206 D CA 0.643 54.238 54.000 -0.674 0.000 0.856 206 D CB 0.489 40.657 40.800 -1.054 0.000 1.090 206 D HN 0.596 nan 8.370 nan 0.000 0.476 207 H N 3.104 122.074 119.070 -0.166 0.000 4.856 207 H HA -0.320 4.236 4.556 -0.000 0.000 0.059 207 H C 1.414 176.702 175.328 -0.068 0.000 0.596 207 H CA 1.754 57.742 56.048 -0.099 0.000 0.946 207 H CB -1.474 28.271 29.762 -0.028 0.000 0.453 207 H HN 0.657 nan 8.280 nan 0.000 0.801 208 G N 0.322 109.170 108.800 0.080 0.000 2.284 208 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.261 208 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.261 208 G C 0.431 175.370 174.900 0.065 0.000 0.997 208 G CA 1.327 46.450 45.100 0.039 0.000 0.621 208 G HN 0.800 nan 8.290 nan 0.000 0.534 209 T N 1.014 115.616 114.554 0.079 0.000 2.871 209 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 209 T C 1.641 176.391 174.700 0.083 0.000 0.998 209 T CA 1.880 64.028 62.100 0.079 0.000 1.162 209 T CB 0.681 69.588 68.868 0.066 0.000 0.947 209 T HN 1.997 nan 8.240 nan 0.000 0.536 210 G N 2.419 111.274 108.800 0.092 0.000 2.175 210 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 210 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 210 G C 0.272 175.212 174.900 0.067 0.000 0.982 210 G CA -0.180 44.973 45.100 0.088 0.000 0.641 210 G HN 0.773 nan 8.290 nan 0.000 0.527 211 V N 0.996 120.942 119.914 0.053 0.000 2.585 211 V HA 0.432 4.551 4.120 -0.000 0.000 0.296 211 V C 0.630 176.719 176.094 -0.009 0.000 1.035 211 V CA 0.207 62.527 62.300 0.034 0.000 1.084 211 V CB 1.599 33.441 31.823 0.032 0.000 0.953 211 V HN 0.369 nan 8.190 nan 0.000 0.483 212 V N 7.053 126.963 119.914 -0.008 0.000 2.525 212 V HA 0.489 4.608 4.120 -0.000 0.000 0.299 212 V C -0.330 175.735 176.094 -0.048 0.000 1.034 212 V CA -0.367 61.907 62.300 -0.044 0.000 0.863 212 V CB 1.808 33.623 31.823 -0.014 0.000 0.999 212 V HN 0.656 nan 8.190 nan 0.000 0.423 213 I N 4.241 124.758 120.570 -0.088 0.000 2.382 213 I HA 0.483 4.653 4.170 -0.000 0.000 0.285 213 I C 1.055 177.058 176.117 -0.190 0.000 1.007 213 I CA -0.378 60.844 61.300 -0.131 0.000 1.142 213 I CB 1.701 39.598 38.000 -0.170 0.000 1.289 213 I HN 0.717 nan 8.210 nan 0.000 0.453 214 G N 3.509 112.116 108.800 -0.321 0.000 2.614 214 G HA2 0.267 4.227 3.960 -0.000 0.000 0.239 214 G HA3 0.267 4.227 3.960 -0.000 0.000 0.239 214 G C 1.098 175.532 174.900 -0.777 0.000 1.240 214 G CA 0.214 44.877 45.100 -0.728 0.000 0.842 214 G HN 0.828 nan 8.290 nan 0.000 0.584 215 A N 0.729 123.090 122.820 -0.765 0.000 1.940 215 A HA -0.132 4.187 4.320 -0.000 0.000 0.221 215 A C 2.264 179.696 177.584 -0.254 0.000 1.190 215 A CA 2.732 54.395 52.037 -0.623 0.000 0.647 215 A CB -0.695 17.798 19.000 -0.846 0.000 0.821 215 A HN 1.316 nan 8.150 nan 0.000 0.457 216 T N -3.005 111.453 114.554 -0.159 0.000 3.215 216 T HA 0.415 4.765 4.350 -0.000 0.000 0.271 216 T C 0.269 174.986 174.700 0.028 0.000 1.012 216 T CA 0.261 62.387 62.100 0.043 0.000 0.899 216 T CB -0.155 68.811 68.868 0.164 0.000 1.089 216 T HN 0.141 nan 8.240 nan 0.000 0.552 217 S N 1.631 117.268 115.700 -0.106 0.000 2.572 217 S HA 0.487 4.956 4.470 -0.000 0.000 0.279 217 S C 0.030 174.586 174.600 -0.073 0.000 1.341 217 S CA -0.405 57.752 58.200 -0.073 0.000 1.043 217 S CB 0.308 63.413 63.200 -0.159 0.000 0.887 217 S HN 0.489 nan 8.310 nan 0.000 0.516 218 I N 3.009 123.545 120.570 -0.057 0.000 2.439 218 I HA 0.420 4.590 4.170 -0.000 0.000 0.285 218 I C -0.838 175.230 176.117 -0.081 0.000 1.021 218 I CA -0.239 61.024 61.300 -0.062 0.000 1.091 218 I CB 1.148 39.133 38.000 -0.024 0.000 1.242 218 I HN 0.419 nan 8.210 nan 0.000 0.439 219 I N 5.095 125.586 120.570 -0.131 0.000 2.406 219 I HA 0.435 4.604 4.170 -0.000 0.000 0.290 219 I C 0.978 177.048 176.117 -0.079 0.000 0.999 219 I CA -0.387 60.837 61.300 -0.127 0.000 1.124 219 I CB 1.871 39.710 38.000 -0.268 0.000 1.289 219 I HN 0.619 nan 8.210 nan 0.000 0.441 220 G N 5.328 114.117 108.800 -0.018 0.000 2.468 220 G HA2 0.134 4.094 3.960 -0.000 0.000 0.264 220 G HA3 0.134 4.094 3.960 -0.000 0.000 0.264 220 G C -0.030 174.904 174.900 0.056 0.000 1.460 220 G CA -0.483 44.624 45.100 0.012 0.000 1.060 220 G HN 0.601 nan 8.290 nan 0.000 0.543 221 N N 0.798 119.539 118.700 0.068 0.000 2.508 221 N HA 0.166 4.906 4.740 -0.000 0.000 0.285 221 N C -0.092 175.490 175.510 0.119 0.000 1.144 221 N CA -0.432 52.690 53.050 0.121 0.000 0.978 221 N CB 0.808 39.347 38.487 0.086 0.000 1.180 221 N HN 0.507 nan 8.380 nan 0.000 0.484 222 N N -0.951 117.856 118.700 0.179 0.000 2.740 222 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 222 N C -1.056 174.520 175.510 0.111 0.000 1.062 222 N CA 0.408 53.537 53.050 0.132 0.000 0.704 222 N CB -1.211 37.294 38.487 0.029 0.000 0.968 222 N HN 0.212 nan 8.380 nan 0.000 0.547 223 V N 0.344 120.366 119.914 0.180 0.000 2.532 223 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 223 V C 0.582 176.710 176.094 0.055 0.000 1.041 223 V CA -0.472 61.922 62.300 0.157 0.000 0.926 223 V CB 2.437 34.407 31.823 0.246 0.000 0.992 223 V HN 0.151 nan 8.190 nan 0.000 0.457 224 K N 3.631 124.006 120.400 -0.041 0.000 2.397 224 K HA 0.685 5.005 4.320 -0.000 0.000 0.253 224 K C -2.051 174.450 176.600 -0.165 0.000 0.932 224 K CA -0.668 55.498 56.287 -0.203 0.000 0.795 224 K CB 1.653 34.039 32.500 -0.190 0.000 1.159 224 K HN 0.426 nan 8.250 nan 0.000 0.424 225 L N 3.969 125.038 121.223 -0.256 0.000 2.354 225 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 225 L C -0.986 175.770 176.870 -0.191 0.000 1.005 225 L CA -0.564 54.212 54.840 -0.106 0.000 0.819 225 L CB 1.348 43.395 42.059 -0.020 0.000 1.311 225 L HN 0.619 nan 8.230 nan 0.000 0.423 226 Y N 0.464 120.721 120.300 -0.072 0.000 2.596 226 Y HA 0.413 4.963 4.550 -0.000 0.000 0.326 226 Y C 0.281 176.208 175.900 0.046 0.000 1.167 226 Y CA -0.713 57.391 58.100 0.006 0.000 1.246 226 Y CB 0.865 39.366 38.460 0.068 0.000 1.347 226 Y HN 0.541 nan 8.280 nan 0.000 0.515 227 Q N 0.645 120.604 119.800 0.266 0.000 2.369 227 Q HA 0.109 4.449 4.340 -0.000 0.000 0.295 227 Q C 0.833 176.922 176.000 0.148 0.000 1.075 227 Q CA 0.960 56.866 55.803 0.173 0.000 0.941 227 Q CB 0.026 28.864 28.738 0.167 0.000 1.260 227 Q HN 1.013 nan 8.270 nan 0.000 0.417 228 G N 1.124 109.989 108.800 0.108 0.000 2.189 228 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.267 228 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.267 228 G C 0.089 175.048 174.900 0.098 0.000 0.975 228 G CA 0.211 45.370 45.100 0.098 0.000 0.644 228 G HN 0.603 nan 8.290 nan 0.000 0.537 229 V N 1.403 121.377 119.914 0.100 0.000 2.572 229 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 229 V C 0.801 176.934 176.094 0.065 0.000 1.039 229 V CA 0.757 63.110 62.300 0.089 0.000 1.055 229 V CB 1.422 33.301 31.823 0.093 0.000 0.969 229 V HN 0.292 nan 8.190 nan 0.000 0.482 230 T N 7.055 121.645 114.554 0.061 0.000 2.807 230 T HA 0.581 4.931 4.350 -0.000 0.000 0.279 230 T C -0.299 174.414 174.700 0.022 0.000 0.993 230 T CA -0.338 61.788 62.100 0.045 0.000 0.970 230 T CB 0.830 69.738 68.868 0.067 0.000 0.950 230 T HN 0.405 nan 8.240 nan 0.000 0.441 231 L N 3.636 124.866 121.223 0.012 0.000 2.387 231 L HA 0.623 4.963 4.340 -0.000 0.000 0.259 231 L C 0.748 177.658 176.870 0.066 0.000 1.050 231 L CA -0.526 54.320 54.840 0.010 0.000 0.922 231 L CB 0.546 42.594 42.059 -0.018 0.000 1.280 231 L HN 0.819 nan 8.230 nan 0.000 0.449 232 G N 1.210 110.070 108.800 0.099 0.000 3.259 232 G HA2 0.924 4.884 3.960 -0.000 0.000 0.178 232 G HA3 0.924 4.884 3.960 -0.000 0.000 0.178 232 G C -1.229 173.719 174.900 0.080 0.000 1.129 232 G CA 0.163 45.396 45.100 0.221 0.000 0.816 232 G HN 0.576 nan 8.290 nan 0.000 0.634 233 A N -1.839 120.971 122.820 -0.017 0.000 2.493 233 A HA 0.786 5.105 4.320 -0.000 0.000 0.300 233 A C -0.152 177.401 177.584 -0.052 0.000 1.152 233 A CA 0.670 52.623 52.037 -0.139 0.000 0.643 233 A CB 0.615 19.400 19.000 -0.358 0.000 1.316 233 A HN 1.750 nan 8.150 nan 0.000 0.469 250 R N -0.644 119.799 120.500 -0.094 0.000 2.471 250 R HA 0.244 4.584 4.340 -0.000 0.000 0.367 250 R C -0.399 175.690 176.300 -0.353 0.000 0.799 250 R CA -0.599 55.378 56.100 -0.205 0.000 1.055 250 R CB 0.163 30.319 30.300 -0.241 0.000 1.704 250 R HN 0.377 nan 8.270 nan 0.000 0.531 251 H N 1.537 120.576 119.070 -0.051 0.000 2.621 251 H HA 0.464 5.020 4.556 -0.000 0.000 0.360 251 H C -2.498 172.795 175.328 -0.058 0.000 1.163 251 H CA -2.115 53.897 56.048 -0.060 0.000 1.194 251 H CB 2.162 31.886 29.762 -0.064 0.000 1.649 251 H HN -0.128 nan 8.280 nan 0.000 0.532 252 P HA 0.088 nan 4.420 nan 0.000 0.269 252 P C -0.223 177.080 177.300 0.006 0.000 1.217 252 P CA 0.215 63.321 63.100 0.010 0.000 0.783 252 P CB 0.744 32.440 31.700 -0.007 0.000 0.898 253 I N 1.685 122.250 120.570 -0.008 0.000 2.418 253 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 253 I C -0.793 175.317 176.117 -0.011 0.000 1.008 253 I CA -0.741 60.553 61.300 -0.011 0.000 1.104 253 I CB 1.337 39.332 38.000 -0.009 0.000 1.264 253 I HN 0.039 nan 8.210 nan 0.000 0.438 254 L N 6.955 128.171 121.223 -0.013 0.000 2.305 254 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 254 L C 0.354 177.225 176.870 0.002 0.000 1.013 254 L CA -0.168 54.671 54.840 -0.001 0.000 0.819 254 L CB 1.214 43.279 42.059 0.009 0.000 1.227 254 L HN 0.523 nan 8.230 nan 0.000 0.417 255 E N 1.330 121.534 120.200 0.006 0.000 2.405 255 E HA 0.151 4.500 4.350 -0.000 0.000 0.253 255 E C -0.712 175.897 176.600 0.016 0.000 1.257 255 E CA -0.898 55.506 56.400 0.007 0.000 0.960 255 E CB 0.561 30.263 29.700 0.004 0.000 1.077 255 E HN 0.445 nan 8.360 nan 0.000 0.512 256 D N 1.259 121.668 120.400 0.014 0.000 2.390 256 D HA -0.037 4.603 4.640 -0.000 0.000 0.236 256 D C -0.148 176.164 176.300 0.020 0.000 1.189 256 D CA 0.519 54.531 54.000 0.020 0.000 0.887 256 D CB 0.146 40.950 40.800 0.007 0.000 1.198 256 D HN 0.330 nan 8.370 nan 0.000 0.444 257 D N -1.000 119.415 120.400 0.025 0.000 2.911 257 D HA -0.160 4.480 4.640 -0.000 0.000 0.227 257 D C -0.452 175.861 176.300 0.022 0.000 1.164 257 D CA 0.438 54.450 54.000 0.020 0.000 0.782 257 D CB -1.343 39.461 40.800 0.007 0.000 1.094 257 D HN 0.047 nan 8.370 nan 0.000 0.425 258 V N 0.471 120.402 119.914 0.029 0.000 2.686 258 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 258 V C 0.975 177.074 176.094 0.008 0.000 1.057 258 V CA -0.375 61.939 62.300 0.023 0.000 1.012 258 V CB 1.883 33.722 31.823 0.027 0.000 1.006 258 V HN 0.049 nan 8.190 nan 0.000 0.477 259 I N 3.834 124.395 120.570 -0.015 0.000 2.533 259 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 259 I C -1.049 175.000 176.117 -0.112 0.000 1.056 259 I CA -0.743 60.503 61.300 -0.090 0.000 1.057 259 I CB 2.221 40.128 38.000 -0.154 0.000 1.240 259 I HN 0.232 nan 8.210 nan 0.000 0.423 260 V N 6.290 126.141 119.914 -0.105 0.000 2.407 260 V HA 0.372 4.492 4.120 -0.000 0.000 0.291 260 V C -0.512 175.556 176.094 -0.042 0.000 1.018 260 V CA -0.691 61.589 62.300 -0.033 0.000 0.842 260 V CB 1.108 32.952 31.823 0.036 0.000 0.996 260 V HN 0.457 nan 8.190 nan 0.000 0.426 261 Y N 1.413 121.736 120.300 0.039 0.000 2.260 261 Y HA 0.254 4.804 4.550 -0.000 0.000 0.339 261 Y C 1.491 177.391 175.900 0.001 0.000 1.317 261 Y CA 0.371 58.402 58.100 -0.115 0.000 1.514 261 Y CB 0.602 38.905 38.460 -0.263 0.000 1.382 261 Y HN 0.627 nan 8.280 nan 0.000 0.581 262 S N 2.305 118.109 115.700 0.173 0.000 2.810 262 S HA -0.177 4.293 4.470 -0.000 0.000 0.329 262 S C 0.614 175.287 174.600 0.122 0.000 1.231 262 S CA 0.455 58.751 58.200 0.159 0.000 1.042 262 S CB -0.622 62.640 63.200 0.104 0.000 0.756 262 S HN 0.833 nan 8.310 nan 0.000 0.504 263 N N 0.278 119.052 118.700 0.123 0.000 2.815 263 N HA -0.209 4.531 4.740 -0.000 0.000 0.247 263 N C 0.028 175.606 175.510 0.113 0.000 1.030 263 N CA 1.200 54.313 53.050 0.106 0.000 0.881 263 N CB -1.897 36.641 38.487 0.087 0.000 1.134 263 N HN 0.831 nan 8.380 nan 0.000 0.582 264 A N 0.264 123.152 122.820 0.114 0.000 2.462 264 A HA 0.461 4.781 4.320 -0.000 0.000 0.243 264 A C 0.556 178.198 177.584 0.097 0.000 1.076 264 A CA 0.580 52.682 52.037 0.108 0.000 0.773 264 A CB 0.416 19.474 19.000 0.098 0.000 1.010 264 A HN 0.153 nan 8.150 nan 0.000 0.493 265 T N 2.918 117.533 114.554 0.102 0.000 2.770 265 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 265 T C -0.327 174.314 174.700 -0.099 0.000 0.988 265 T CA 0.099 62.228 62.100 0.050 0.000 0.957 265 T CB 0.361 69.338 68.868 0.183 0.000 0.930 265 T HN 0.428 nan 8.240 nan 0.000 0.443 266 I N 5.393 125.897 120.570 -0.109 0.000 2.382 266 I HA 0.547 4.717 4.170 -0.000 0.000 0.286 266 I C -0.385 175.619 176.117 -0.189 0.000 1.002 266 I CA -0.967 60.241 61.300 -0.154 0.000 1.135 266 I CB 1.248 39.206 38.000 -0.070 0.000 1.288 266 I HN 0.468 nan 8.210 nan 0.000 0.448 267 L N 4.070 125.114 121.223 -0.299 0.000 2.393 267 L HA 1.098 5.438 4.340 -0.000 0.000 0.260 267 L C 0.115 176.859 176.870 -0.210 0.000 1.002 267 L CA -0.459 54.229 54.840 -0.254 0.000 0.818 267 L CB 2.009 43.854 42.059 -0.357 0.000 1.369 267 L HN 0.752 nan 8.230 nan 0.000 0.412 268 G N 1.557 110.258 108.800 -0.165 0.000 2.568 268 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 268 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 268 G C -0.340 174.496 174.900 -0.107 0.000 1.321 268 G CA 0.127 45.141 45.100 -0.144 0.000 0.893 268 G HN 1.093 nan 8.290 nan 0.000 0.569 269 R N 0.152 120.601 120.500 -0.085 0.000 3.710 269 R HA 0.440 4.779 4.340 -0.000 0.000 0.201 269 R C -0.354 175.915 176.300 -0.053 0.000 1.641 269 R CA -0.060 56.004 56.100 -0.059 0.000 1.390 269 R CB -0.692 29.579 30.300 -0.047 0.000 1.341 269 R HN 0.434 nan 8.270 nan 0.000 0.728 270 V N 2.007 121.888 119.914 -0.055 0.000 2.555 270 V HA 0.330 4.450 4.120 -0.000 0.000 0.302 270 V C -0.056 176.017 176.094 -0.034 0.000 1.038 270 V CA -0.617 61.652 62.300 -0.051 0.000 0.887 270 V CB 2.274 34.053 31.823 -0.074 0.000 0.991 270 V HN 0.430 nan 8.190 nan 0.000 0.434 271 T N 5.584 120.122 114.554 -0.026 0.000 2.792 271 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 271 T C -0.507 174.185 174.700 -0.013 0.000 0.990 271 T CA -0.169 61.921 62.100 -0.016 0.000 0.960 271 T CB 0.993 69.854 68.868 -0.012 0.000 0.939 271 T HN 0.309 nan 8.240 nan 0.000 0.439 272 I N 3.377 123.942 120.570 -0.008 0.000 2.297 272 I HA 0.378 4.547 4.170 -0.000 0.000 0.291 272 I C 1.230 177.349 176.117 0.003 0.000 1.033 272 I CA -0.134 61.165 61.300 -0.001 0.000 1.253 272 I CB 0.777 38.779 38.000 0.003 0.000 1.396 272 I HN 0.712 nan 8.210 nan 0.000 0.476 273 G N 5.565 114.367 108.800 0.003 0.000 2.559 273 G HA2 0.131 4.091 3.960 -0.000 0.000 0.235 273 G HA3 0.131 4.091 3.960 -0.000 0.000 0.235 273 G C 0.061 174.966 174.900 0.008 0.000 1.266 273 G CA -0.715 44.388 45.100 0.004 0.000 0.847 273 G HN 0.731 nan 8.290 nan 0.000 0.583 274 K N 0.466 120.870 120.400 0.006 0.000 2.485 274 K HA 0.363 4.682 4.320 -0.000 0.000 0.277 274 K C 1.164 177.770 176.600 0.010 0.000 0.990 274 K CA 0.196 56.488 56.287 0.008 0.000 0.994 274 K CB 0.384 32.886 32.500 0.004 0.000 0.906 274 K HN 1.375 nan 8.250 nan 0.000 0.488 275 G N 0.836 109.644 108.800 0.013 0.000 2.189 275 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 275 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 275 G C 0.326 175.239 174.900 0.023 0.000 0.975 275 G CA 0.237 45.347 45.100 0.016 0.000 0.644 275 G HN 1.086 nan 8.290 nan 0.000 0.537 276 A N -0.548 122.286 122.820 0.023 0.000 2.332 276 A HA 0.752 5.072 4.320 -0.000 0.000 0.258 276 A C 0.490 178.098 177.584 0.040 0.000 1.087 276 A CA 1.024 53.079 52.037 0.029 0.000 0.802 276 A CB 0.705 19.719 19.000 0.023 0.000 1.042 276 A HN 0.757 nan 8.150 nan 0.000 0.489 277 T N 0.943 115.531 114.554 0.057 0.000 2.841 277 T HA 0.495 4.845 4.350 -0.000 0.000 0.285 277 T C -0.861 173.898 174.700 0.100 0.000 0.991 277 T CA -0.277 61.878 62.100 0.091 0.000 0.966 277 T CB 1.266 70.219 68.868 0.141 0.000 0.962 277 T HN 0.423 nan 8.240 nan 0.000 0.438 278 V N 3.319 123.298 119.914 0.109 0.000 2.334 278 V HA 0.580 4.699 4.120 -0.000 0.000 0.281 278 V C 1.088 177.294 176.094 0.187 0.000 1.016 278 V CA -0.756 61.608 62.300 0.107 0.000 0.832 278 V CB 1.223 33.087 31.823 0.068 0.000 0.999 278 V HN 1.047 nan 8.190 nan 0.000 0.439 279 G N 3.493 112.383 108.800 0.149 0.000 2.699 279 G HA2 0.437 4.397 3.960 -0.000 0.000 0.246 279 G HA3 0.437 4.397 3.960 -0.000 0.000 0.246 279 G C 0.539 175.513 174.900 0.123 0.000 1.219 279 G CA 0.254 45.430 45.100 0.126 0.000 0.866 279 G HN 0.972 nan 8.290 nan 0.000 0.572 280 G N -1.307 107.541 108.800 0.080 0.000 2.562 280 G HA2 0.366 4.325 3.960 -0.000 0.000 0.275 280 G HA3 0.366 4.325 3.960 -0.000 0.000 0.275 280 G C 0.492 175.428 174.900 0.061 0.000 1.196 280 G CA -0.080 45.070 45.100 0.083 0.000 0.908 280 G HN 0.841 nan 8.290 nan 0.000 0.524 281 N N -1.602 117.143 118.700 0.074 0.000 2.741 281 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 281 N C 0.103 175.670 175.510 0.094 0.000 1.115 281 N CA 1.496 54.591 53.050 0.074 0.000 0.724 281 N CB -1.439 37.074 38.487 0.043 0.000 1.090 281 N HN 0.811 nan 8.380 nan 0.000 0.558 282 I N -4.199 116.441 120.570 0.116 0.000 2.646 282 I HA 0.500 4.669 4.170 -0.000 0.000 0.299 282 I C 0.023 176.270 176.117 0.218 0.000 1.036 282 I CA -1.029 60.359 61.300 0.147 0.000 1.074 282 I CB 1.971 40.034 38.000 0.106 0.000 1.258 282 I HN -0.003 nan 8.210 nan 0.000 0.430 283 W N 7.254 128.567 121.300 0.022 0.000 2.367 283 W HA 0.554 5.214 4.660 -0.000 0.000 0.329 283 W C -1.718 174.813 176.519 0.020 0.000 1.066 283 W CA -0.583 56.774 57.345 0.021 0.000 1.435 283 W CB 1.406 30.876 29.460 0.016 0.000 1.296 283 W HN 0.340 nan 8.180 nan 0.000 0.401 284 V N 6.768 126.583 119.914 -0.165 0.000 2.350 284 V HA 0.128 4.248 4.120 -0.000 0.000 0.276 284 V C 1.022 176.919 176.094 -0.330 0.000 1.028 284 V CA 0.070 62.267 62.300 -0.172 0.000 0.860 284 V CB 1.174 32.943 31.823 -0.090 0.000 0.990 284 V HN 0.607 nan 8.190 nan 0.000 0.453 285 T N -0.052 114.354 114.554 -0.247 0.000 3.091 285 T HA 0.346 4.695 4.350 -0.000 0.000 0.277 285 T C 0.198 174.831 174.700 -0.112 0.000 0.996 285 T CA -0.299 61.660 62.100 -0.236 0.000 0.897 285 T CB 0.350 69.091 68.868 -0.212 0.000 1.109 285 T HN 0.501 nan 8.240 nan 0.000 0.534 286 E N 1.545 121.700 120.200 -0.076 0.000 2.299 286 E HA 0.419 4.769 4.350 -0.000 0.000 0.265 286 E C -0.784 175.793 176.600 -0.037 0.000 0.911 286 E CA -0.797 55.578 56.400 -0.041 0.000 0.789 286 E CB 1.478 31.168 29.700 -0.017 0.000 1.246 286 E HN 0.380 nan 8.360 nan 0.000 0.427 287 N N -0.281 118.404 118.700 -0.026 0.000 2.416 287 N HA 0.137 4.877 4.740 -0.000 0.000 0.246 287 N C -0.718 174.785 175.510 -0.012 0.000 1.260 287 N CA 0.055 53.093 53.050 -0.020 0.000 0.897 287 N CB 0.677 39.156 38.487 -0.014 0.000 1.110 287 N HN 0.036 nan 8.380 nan 0.000 0.439 288 V N 3.277 123.186 119.914 -0.008 0.000 2.376 288 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 288 V C -1.960 174.135 176.094 0.003 0.000 1.015 288 V CA -1.611 60.689 62.300 0.000 0.000 0.834 288 V CB 1.292 33.117 31.823 0.004 0.000 1.001 288 V HN 0.652 nan 8.190 nan 0.000 0.428 289 P HA 0.087 nan 4.420 nan 0.000 0.267 289 P C -0.086 177.218 177.300 0.008 0.000 1.201 289 P CA 0.092 63.194 63.100 0.005 0.000 0.775 289 P CB 0.772 32.475 31.700 0.005 0.000 0.854 290 A N 2.021 124.845 122.820 0.006 0.000 2.498 290 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 290 A C 1.601 179.191 177.584 0.010 0.000 1.068 290 A CA 0.626 52.668 52.037 0.008 0.000 0.766 290 A CB -1.363 17.640 19.000 0.005 0.000 1.003 290 A HN 0.902 nan 8.150 nan 0.000 0.497 291 G N 1.022 109.830 108.800 0.013 0.000 2.196 291 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.268 291 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.268 291 G C 0.650 175.562 174.900 0.019 0.000 0.975 291 G CA 1.356 46.465 45.100 0.016 0.000 0.648 291 G HN 2.167 nan 8.290 nan 0.000 0.538 292 S N -1.081 114.631 115.700 0.019 0.000 2.707 292 S HA 0.780 5.249 4.470 -0.000 0.000 0.276 292 S C 0.062 174.680 174.600 0.030 0.000 1.179 292 S CA -0.101 58.111 58.200 0.021 0.000 0.992 292 S CB 2.248 65.458 63.200 0.017 0.000 1.030 292 S HN 0.812 nan 8.310 nan 0.000 0.554 293 R N 0.201 120.718 120.500 0.029 0.000 2.575 293 R HA 0.672 5.012 4.340 -0.000 0.000 0.293 293 R C -1.693 174.626 176.300 0.032 0.000 0.983 293 R CA -0.720 55.403 56.100 0.038 0.000 0.887 293 R CB 1.262 31.584 30.300 0.037 0.000 1.184 293 R HN 0.863 nan 8.270 nan 0.000 0.445 294 I N 5.950 126.544 120.570 0.040 0.000 2.447 294 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 294 I C -1.126 175.014 176.117 0.037 0.000 1.023 294 I CA -0.817 60.503 61.300 0.034 0.000 1.083 294 I CB 1.700 39.719 38.000 0.033 0.000 1.245 294 I HN 0.539 nan 8.210 nan 0.000 0.434 295 V N 3.251 123.181 119.914 0.026 0.000 3.074 295 V HA 0.522 4.642 4.120 -0.000 0.000 0.314 295 V C -0.372 175.734 176.094 0.020 0.000 1.117 295 V CA -0.855 61.456 62.300 0.018 0.000 1.014 295 V CB 1.586 33.407 31.823 -0.004 0.000 1.057 295 V HN 0.884 nan 8.190 nan 0.000 0.438 296 Q N 1.340 121.151 119.800 0.018 0.000 2.395 296 Q HA 0.215 4.554 4.340 -0.000 0.000 0.271 296 Q C 0.297 176.305 176.000 0.013 0.000 1.026 296 Q CA -0.122 55.694 55.803 0.023 0.000 0.900 296 Q CB 0.639 29.388 28.738 0.019 0.000 1.266 296 Q HN 0.767 nan 8.270 nan 0.000 0.430 297 R N 2.128 122.638 120.500 0.017 0.000 2.734 297 R HA -0.011 4.329 4.340 -0.000 0.000 0.266 297 R C -0.321 175.980 176.300 0.003 0.000 1.044 297 R CA -0.125 55.981 56.100 0.010 0.000 1.128 297 R CB 0.552 30.860 30.300 0.013 0.000 1.010 297 R HN 0.429 nan 8.270 nan 0.000 0.461 298 K N 1.592 121.991 120.400 -0.000 0.000 2.380 298 K HA 0.022 4.342 4.320 -0.000 0.000 0.267 298 K C -0.567 176.030 176.600 -0.005 0.000 0.990 298 K CA 0.480 56.764 56.287 -0.005 0.000 0.946 298 K CB 0.423 32.920 32.500 -0.006 0.000 0.937 298 K HN 0.471 nan 8.250 nan 0.000 0.491 299 N N 2.852 121.547 118.700 -0.007 0.000 2.361 299 N HA 0.424 5.164 4.740 -0.000 0.000 0.302 299 N C -0.895 174.610 175.510 -0.008 0.000 1.074 299 N CA -0.567 52.478 53.050 -0.007 0.000 0.850 299 N CB 1.930 40.412 38.487 -0.009 0.000 1.228 299 N HN 0.491 nan 8.380 nan 0.000 0.491 300 K N 0.000 120.396 120.400 -0.007 0.000 2.780 300 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 300 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 300 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543