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 3khb_1_A DATA FIRST_RESID 12 DATA SEQUENCE QEPLAAGAVI LRRFAFNAAE QLIRDINDVA SQSPFRQMVT PGGYTMSVAM DATA SEQUENCE TNCGHLGWTT HRQGYLYSPI DPQTNKPWPA MPQSFHNLCQ RAATAAGYPD DATA SEQUENCE FQPDACLINR YAPGAKLSLH QDKDEPDLRA PIVSVSLGLP AIFQFGGLKR DATA SEQUENCE NDPLKRLLLE HGDVVVWGGE SRLFYHGIQP LKAGFHPLTI DCRYNLTFRQ DATA SEQUENCE AGK 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.028 176.000 0.046 0.000 1.003 12 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 12 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 13 E N 1.264 121.479 120.200 0.025 0.000 2.334 13 E HA 0.519 4.869 4.350 -0.001 0.000 0.280 13 E C -2.812 173.787 176.600 -0.002 0.000 0.899 13 E CA -1.286 55.120 56.400 0.010 0.000 0.813 13 E CB 1.719 31.425 29.700 0.010 0.000 1.318 13 E HN 0.408 nan 8.360 nan 0.000 0.399 14 P HA 0.460 nan 4.420 nan 0.000 0.329 14 P C -1.116 176.172 177.300 -0.019 0.000 1.293 14 P CA -0.617 62.477 63.100 -0.010 0.000 0.813 14 P CB 0.622 32.318 31.700 -0.007 0.000 1.960 15 L N -1.127 120.085 121.223 -0.019 0.000 2.440 15 L HA 0.753 5.093 4.340 -0.001 0.000 0.262 15 L C 0.010 176.850 176.870 -0.051 0.000 1.072 15 L CA -0.669 54.162 54.840 -0.015 0.000 0.798 15 L CB -0.005 42.059 42.059 0.008 0.000 1.307 15 L HN 0.385 nan 8.230 nan 0.000 0.475 16 A N 0.322 123.126 122.820 -0.027 0.000 2.465 16 A HA 0.716 5.036 4.320 -0.001 0.000 0.292 16 A C -0.363 177.288 177.584 0.111 0.000 1.041 16 A CA -0.297 51.776 52.037 0.059 0.000 0.718 16 A CB 1.055 20.120 19.000 0.109 0.000 1.266 16 A HN 1.716 nan 8.150 nan 0.000 0.403 17 A N 1.330 124.199 122.820 0.081 0.000 2.301 17 A HA 0.395 4.714 4.320 -0.001 0.000 0.283 17 A C 1.845 179.452 177.584 0.039 0.000 1.419 17 A CA 1.693 53.776 52.037 0.076 0.000 0.730 17 A CB -1.657 17.423 19.000 0.134 0.000 1.161 17 A HN 3.199 nan 8.150 nan 0.000 0.356 18 G N -2.082 106.733 108.800 0.025 0.000 2.143 18 G HA2 0.371 4.330 3.960 -0.001 0.000 0.249 18 G HA3 0.371 4.330 3.960 -0.001 0.000 0.249 18 G C 0.561 175.528 174.900 0.112 0.000 0.981 18 G CA 1.117 46.242 45.100 0.041 0.000 0.665 18 G HN 2.954 nan 8.290 nan 0.000 0.528 19 A N -1.306 121.561 122.820 0.078 0.000 2.517 19 A HA 0.992 5.312 4.320 -0.001 0.000 0.297 19 A C -0.235 177.349 177.584 0.000 0.000 1.050 19 A CA 0.056 52.139 52.037 0.076 0.000 0.694 19 A CB 2.026 21.075 19.000 0.081 0.000 1.277 19 A HN 1.919 nan 8.150 nan 0.000 0.400 20 V N -0.631 119.269 119.914 -0.023 0.000 3.102 20 V HA 0.829 4.949 4.120 -0.001 0.000 0.312 20 V C -0.690 175.353 176.094 -0.084 0.000 1.135 20 V CA -0.976 61.292 62.300 -0.054 0.000 1.022 20 V CB 1.736 33.531 31.823 -0.048 0.000 1.056 20 V HN 0.734 nan 8.190 nan 0.000 0.436 21 I N 2.492 123.016 120.570 -0.077 0.000 2.339 21 I HA 0.424 4.593 4.170 -0.001 0.000 0.290 21 I C -0.484 175.599 176.117 -0.056 0.000 0.994 21 I CA -0.407 60.847 61.300 -0.077 0.000 1.191 21 I CB 1.497 39.464 38.000 -0.056 0.000 1.343 21 I HN 0.447 nan 8.210 nan 0.000 0.458 22 L N 6.991 128.165 121.223 -0.081 0.000 2.315 22 L HA 0.433 4.772 4.340 -0.001 0.000 0.278 22 L C 0.323 177.240 176.870 0.078 0.000 1.088 22 L CA -0.481 54.346 54.840 -0.021 0.000 0.899 22 L CB -0.153 41.771 42.059 -0.225 0.000 1.277 22 L HN 0.505 nan 8.230 nan 0.000 0.431 23 R N 4.156 124.704 120.500 0.080 0.000 2.316 23 R HA 0.211 4.550 4.340 -0.001 0.000 0.314 23 R C 0.220 176.590 176.300 0.117 0.000 1.069 23 R CA -0.396 55.752 56.100 0.079 0.000 0.959 23 R CB 0.530 30.860 30.300 0.050 0.000 0.987 23 R HN 0.535 nan 8.270 nan 0.000 0.446 24 R N 1.989 122.573 120.500 0.140 0.000 3.422 24 R HA -0.252 4.087 4.340 -0.001 0.000 0.267 24 R C 0.497 176.910 176.300 0.188 0.000 1.074 24 R CA 0.615 56.831 56.100 0.192 0.000 0.718 24 R CB -1.917 28.474 30.300 0.151 0.000 1.157 24 R HN 0.640 nan 8.270 nan 0.000 0.440 25 F N 0.435 120.405 119.950 0.033 0.000 2.187 25 F HA 0.070 4.596 4.527 -0.002 0.000 0.295 25 F C 2.101 177.909 175.800 0.013 0.000 1.091 25 F CA 1.584 59.590 58.000 0.009 0.000 1.308 25 F CB 0.172 39.158 39.000 -0.023 0.000 1.030 25 F HN 0.216 nan 8.300 nan 0.000 0.487 26 A N -0.762 122.178 122.820 0.200 0.000 2.370 26 A HA 0.085 4.404 4.320 -0.001 0.000 0.238 26 A C 1.526 179.094 177.584 -0.027 0.000 1.289 26 A CA -0.355 51.717 52.037 0.059 0.000 0.885 26 A CB -1.561 17.457 19.000 0.029 0.000 0.961 26 A HN 0.538 nan 8.150 nan 0.000 0.499 27 F N 1.530 121.416 119.950 -0.107 0.000 2.046 27 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 27 F C 1.950 177.741 175.800 -0.014 0.000 1.123 27 F CA 2.618 60.575 58.000 -0.071 0.000 1.199 27 F CB -0.209 38.794 39.000 0.005 0.000 0.972 27 F HN 0.390 nan 8.300 nan 0.000 0.474 28 N N 0.133 119.002 118.700 0.281 0.000 2.120 28 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 28 N C 1.541 177.089 175.510 0.064 0.000 1.024 28 N CA 1.288 54.447 53.050 0.181 0.000 0.852 28 N CB -0.416 38.124 38.487 0.088 0.000 1.003 28 N HN 0.353 nan 8.380 nan 0.000 0.424 29 A N 0.211 123.036 122.820 0.008 0.000 2.238 29 A HA 0.424 4.743 4.320 -0.001 0.000 0.208 29 A C 2.075 179.639 177.584 -0.033 0.000 1.177 29 A CA 0.638 52.668 52.037 -0.011 0.000 0.804 29 A CB -0.458 18.529 19.000 -0.022 0.000 0.823 29 A HN 0.296 nan 8.150 nan 0.000 0.482 30 A N 1.441 124.223 122.820 -0.062 0.000 1.908 30 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 30 A C 1.965 179.540 177.584 -0.016 0.000 1.181 30 A CA 1.667 53.653 52.037 -0.085 0.000 0.627 30 A CB -0.530 18.381 19.000 -0.149 0.000 0.818 30 A HN 0.767 nan 8.150 nan 0.000 0.445 31 E N -0.707 119.500 120.200 0.012 0.000 2.110 31 E HA -0.310 4.040 4.350 -0.001 0.000 0.193 31 E C 2.011 178.622 176.600 0.019 0.000 0.988 31 E CA 1.512 57.925 56.400 0.020 0.000 0.804 31 E CB -0.379 29.338 29.700 0.029 0.000 0.745 31 E HN 0.628 nan 8.360 nan 0.000 0.458 32 Q N 0.730 120.543 119.800 0.021 0.000 2.137 32 Q HA -0.059 4.280 4.340 -0.001 0.000 0.198 32 Q C 2.020 178.054 176.000 0.056 0.000 0.960 32 Q CA 0.791 56.618 55.803 0.041 0.000 0.847 32 Q CB -0.046 28.719 28.738 0.045 0.000 0.915 32 Q HN 0.263 nan 8.270 nan 0.000 0.448 33 L N 0.122 121.348 121.223 0.006 0.000 1.994 33 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 33 L C 2.116 178.988 176.870 0.003 0.000 1.071 33 L CA 1.359 56.178 54.840 -0.035 0.000 0.745 33 L CB -0.958 40.996 42.059 -0.175 0.000 0.892 33 L HN 0.313 nan 8.230 nan 0.000 0.431 34 I N -0.604 119.932 120.570 -0.058 0.000 2.194 34 I HA -0.342 3.828 4.170 -0.001 0.000 0.246 34 I C 2.690 178.782 176.117 -0.043 0.000 1.093 34 I CA 1.418 62.648 61.300 -0.116 0.000 1.355 34 I CB -1.095 36.854 38.000 -0.086 0.000 1.046 34 I HN 0.367 nan 8.210 nan 0.000 0.413 35 R N 0.499 121.009 120.500 0.016 0.000 2.073 35 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 35 R C 1.847 178.189 176.300 0.069 0.000 1.134 35 R CA 1.622 57.745 56.100 0.039 0.000 0.952 35 R CB -0.050 30.277 30.300 0.045 0.000 0.850 35 R HN 0.358 nan 8.270 nan 0.000 0.433 36 D N 0.020 120.500 120.400 0.133 0.000 2.277 36 D HA -0.068 4.571 4.640 -0.001 0.000 0.208 36 D C 1.823 178.230 176.300 0.178 0.000 0.962 36 D CA 0.705 54.813 54.000 0.180 0.000 0.865 36 D CB 0.110 41.103 40.800 0.322 0.000 0.939 36 D HN 0.312 nan 8.370 nan 0.000 0.510 37 I N 1.297 122.003 120.570 0.226 0.000 2.142 37 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 37 I C 2.033 178.209 176.117 0.098 0.000 1.078 37 I CA 0.771 62.171 61.300 0.168 0.000 1.343 37 I CB -0.154 37.844 38.000 -0.003 0.000 1.046 37 I HN -0.080 nan 8.210 nan 0.000 0.405 38 N N 0.679 119.417 118.700 0.063 0.000 2.104 38 N HA -0.236 4.503 4.740 -0.001 0.000 0.190 38 N C 1.568 177.119 175.510 0.068 0.000 1.024 38 N CA 1.421 54.522 53.050 0.085 0.000 0.853 38 N CB -0.569 37.952 38.487 0.056 0.000 1.008 38 N HN 0.370 nan 8.380 nan 0.000 0.424 39 D N 0.706 121.131 120.400 0.041 0.000 2.117 39 D HA -0.083 4.557 4.640 -0.001 0.000 0.197 39 D C 1.907 178.203 176.300 -0.006 0.000 0.987 39 D CA 0.583 54.593 54.000 0.016 0.000 0.829 39 D CB 0.133 40.937 40.800 0.006 0.000 0.961 39 D HN -0.042 nan 8.370 nan 0.000 0.460 40 V N 1.361 121.253 119.914 -0.036 0.000 2.295 40 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 40 V C 2.676 178.752 176.094 -0.031 0.000 1.049 40 V CA 1.856 64.115 62.300 -0.069 0.000 1.024 40 V CB -0.786 30.944 31.823 -0.155 0.000 0.648 40 V HN 0.249 nan 8.190 nan 0.000 0.447 41 A N 0.441 123.267 122.820 0.011 0.000 1.978 41 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 41 A C 2.507 180.134 177.584 0.072 0.000 1.170 41 A CA 2.174 54.245 52.037 0.056 0.000 0.636 41 A CB -0.754 18.413 19.000 0.279 0.000 0.810 41 A HN 0.710 nan 8.150 nan 0.000 0.448 42 S N -0.960 114.776 115.700 0.060 0.000 2.469 42 S HA -0.179 4.290 4.470 -0.001 0.000 0.238 42 S C 1.696 176.308 174.600 0.020 0.000 0.998 42 S CA 1.468 59.696 58.200 0.045 0.000 0.957 42 S CB -0.234 62.988 63.200 0.037 0.000 0.764 42 S HN 0.719 nan 8.310 nan 0.000 0.514 43 Q N 0.565 120.368 119.800 0.006 0.000 2.385 43 Q HA 0.336 4.675 4.340 -0.001 0.000 0.195 43 Q C 0.247 176.235 176.000 -0.021 0.000 0.977 43 Q CA 0.435 56.230 55.803 -0.013 0.000 0.856 43 Q CB 0.156 28.881 28.738 -0.021 0.000 0.986 43 Q HN 0.339 nan 8.270 nan 0.000 0.558 44 S N 3.106 118.801 115.700 -0.008 0.000 2.423 44 S HA 0.318 4.787 4.470 -0.001 0.000 0.317 44 S C -2.422 172.172 174.600 -0.010 0.000 1.065 44 S CA -1.201 57.003 58.200 0.006 0.000 1.111 44 S CB 0.966 64.247 63.200 0.135 0.000 0.968 44 S HN 0.088 nan 8.310 nan 0.000 0.474 45 P HA 0.273 nan 4.420 nan 0.000 0.276 45 P C -0.451 176.871 177.300 0.037 0.000 1.252 45 P CA -0.607 62.529 63.100 0.061 0.000 0.802 45 P CB 0.449 32.206 31.700 0.094 0.000 1.035 46 F N 1.117 121.123 119.950 0.093 0.000 2.496 46 F HA 0.285 4.811 4.527 -0.001 0.000 0.344 46 F C 1.703 177.540 175.800 0.063 0.000 1.155 46 F CA 1.005 59.055 58.000 0.084 0.000 1.302 46 F CB 0.307 39.350 39.000 0.072 0.000 1.159 46 F HN 0.308 nan 8.300 nan 0.000 0.595 47 R N 1.275 121.915 120.500 0.234 0.000 2.690 47 R HA 0.309 4.649 4.340 -0.001 0.000 0.269 47 R C -1.792 174.570 176.300 0.103 0.000 1.037 47 R CA -1.020 55.164 56.100 0.140 0.000 0.877 47 R CB 0.752 31.113 30.300 0.101 0.000 1.255 47 R HN 0.709 nan 8.270 nan 0.000 0.467 48 Q N 1.284 121.123 119.800 0.066 0.000 2.368 48 Q HA 0.478 4.817 4.340 -0.001 0.000 0.237 48 Q C -0.268 175.744 176.000 0.020 0.000 0.987 48 Q CA 0.055 55.880 55.803 0.038 0.000 0.896 48 Q CB 1.016 29.770 28.738 0.026 0.000 1.241 48 Q HN 0.450 nan 8.270 nan 0.000 0.485 49 M N 1.469 121.070 119.600 0.001 0.000 2.327 49 M HA 0.357 4.837 4.480 -0.001 0.000 0.298 49 M C -1.181 175.100 176.300 -0.032 0.000 1.065 49 M CA -0.905 54.367 55.300 -0.047 0.000 0.916 49 M CB 2.187 34.726 32.600 -0.100 0.000 1.630 49 M HN 0.266 nan 8.290 nan 0.000 0.442 50 V N 1.567 121.459 119.914 -0.036 0.000 2.406 50 V HA 0.198 4.317 4.120 -0.001 0.000 0.272 50 V C 0.623 176.708 176.094 -0.016 0.000 1.043 50 V CA -0.331 61.965 62.300 -0.007 0.000 0.915 50 V CB 1.177 33.008 31.823 0.015 0.000 0.988 50 V HN 0.890 nan 8.190 nan 0.000 0.466 51 T N 7.028 121.589 114.554 0.011 0.000 2.918 51 T HA 0.171 4.520 4.350 -0.001 0.000 0.302 51 T C -1.322 173.398 174.700 0.033 0.000 1.045 51 T CA -1.112 61.006 62.100 0.030 0.000 1.114 51 T CB 1.198 70.099 68.868 0.055 0.000 0.965 51 T HN 0.536 nan 8.240 nan 0.000 0.540 52 P HA -0.013 nan 4.420 nan 0.000 0.217 52 P C 1.304 178.628 177.300 0.041 0.000 1.148 52 P CA 0.847 63.973 63.100 0.044 0.000 0.828 52 P CB -0.125 31.608 31.700 0.057 0.000 0.783 53 G N -1.599 107.228 108.800 0.045 0.000 2.708 53 G HA2 0.099 4.059 3.960 -0.001 0.000 0.210 53 G HA3 0.099 4.059 3.960 -0.001 0.000 0.210 53 G C 1.279 176.198 174.900 0.032 0.000 1.141 53 G CA 0.662 45.785 45.100 0.040 0.000 0.788 53 G HN 0.436 nan 8.290 nan 0.000 0.531 54 G N -2.227 106.591 108.800 0.030 0.000 2.268 54 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.240 54 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.240 54 G C 0.597 175.511 174.900 0.024 0.000 1.010 54 G CA 0.364 45.479 45.100 0.024 0.000 0.618 54 G HN 1.481 nan 8.290 nan 0.000 0.516 55 Y N 0.810 121.126 120.300 0.027 0.000 2.480 55 Y HA 0.635 5.184 4.550 -0.001 0.000 0.338 55 Y C 0.929 176.844 175.900 0.024 0.000 1.220 55 Y CA 1.045 59.161 58.100 0.026 0.000 1.430 55 Y CB 0.497 38.975 38.460 0.030 0.000 1.311 55 Y HN 0.901 nan 8.280 nan 0.000 0.575 56 T N 4.601 119.168 114.554 0.021 0.000 2.824 56 T HA 0.563 4.912 4.350 -0.001 0.000 0.280 56 T C -0.314 174.397 174.700 0.019 0.000 0.995 56 T CA -0.554 61.557 62.100 0.018 0.000 1.009 56 T CB -0.096 68.782 68.868 0.016 0.000 0.955 56 T HN 0.702 nan 8.240 nan 0.000 0.452 57 M N 4.049 123.659 119.600 0.017 0.000 2.185 57 M HA 0.220 4.699 4.480 -0.001 0.000 0.357 57 M C 1.518 177.817 176.300 -0.002 0.000 1.260 57 M CA -0.455 54.854 55.300 0.014 0.000 1.124 57 M CB 1.466 34.077 32.600 0.019 0.000 1.600 57 M HN 0.829 nan 8.290 nan 0.000 0.467 58 S N 1.190 116.887 115.700 -0.005 0.000 2.660 58 S HA 0.124 4.594 4.470 -0.001 0.000 0.223 58 S C 0.267 174.822 174.600 -0.074 0.000 0.963 58 S CA -0.431 57.758 58.200 -0.017 0.000 0.932 58 S CB -0.518 62.689 63.200 0.011 0.000 0.775 58 S HN 0.522 nan 8.310 nan 0.000 0.531 59 V N 2.245 122.089 119.914 -0.117 0.000 2.328 59 V HA 0.696 4.815 4.120 -0.001 0.000 0.278 59 V C 0.546 176.566 176.094 -0.122 0.000 1.021 59 V CA -0.881 61.264 62.300 -0.259 0.000 0.838 59 V CB 0.406 31.991 31.823 -0.396 0.000 0.999 59 V HN 0.524 nan 8.190 nan 0.000 0.447 60 A N 7.559 130.327 122.820 -0.087 0.000 2.407 60 A HA 0.865 5.184 4.320 -0.001 0.000 0.248 60 A C -0.054 177.672 177.584 0.237 0.000 1.082 60 A CA -0.130 51.955 52.037 0.079 0.000 0.785 60 A CB 0.383 19.424 19.000 0.067 0.000 1.020 60 A HN 1.051 nan 8.150 nan 0.000 0.489 61 M N 0.606 120.391 119.600 0.309 0.000 2.603 61 M HA 0.732 5.211 4.480 -0.001 0.000 0.275 61 M C -0.774 175.514 176.300 -0.020 0.000 1.226 61 M CA -0.484 54.948 55.300 0.221 0.000 0.870 61 M CB 1.771 34.437 32.600 0.109 0.000 1.716 61 M HN 0.711 nan 8.290 nan 0.000 0.482 62 T N -0.263 114.134 114.554 -0.261 0.000 2.787 62 T HA 0.623 4.972 4.350 -0.001 0.000 0.297 62 T C -1.811 172.723 174.700 -0.278 0.000 1.221 62 T CA -0.616 61.337 62.100 -0.246 0.000 1.006 62 T CB 2.155 70.785 68.868 -0.398 0.000 1.328 62 T HN 0.864 nan 8.240 nan 0.000 0.509 63 N N 0.106 118.611 118.700 -0.326 0.000 2.312 63 N HA 0.711 5.450 4.740 -0.001 0.000 0.296 63 N C -0.962 174.406 175.510 -0.236 0.000 1.193 63 N CA -0.355 52.381 53.050 -0.523 0.000 0.773 63 N CB 1.724 39.401 38.487 -1.350 0.000 1.435 63 N HN 0.990 nan 8.380 nan 0.000 0.484 64 C N -1.619 117.538 119.300 -0.239 0.000 3.090 64 C HA 1.001 5.460 4.460 -0.001 0.000 0.305 64 C C 0.583 175.505 174.990 -0.112 0.000 1.292 64 C CA -0.258 58.675 59.018 -0.141 0.000 1.482 64 C CB 0.811 28.394 27.740 -0.262 0.000 1.897 64 C HN 1.002 nan 8.230 nan 0.000 0.469 65 G N 0.750 109.517 108.800 -0.055 0.000 2.483 65 G HA2 0.029 3.988 3.960 -0.001 0.000 0.521 65 G HA3 0.029 3.988 3.960 -0.001 0.000 0.521 65 G C 0.060 174.958 174.900 -0.002 0.000 1.278 65 G CA 0.199 45.277 45.100 -0.038 0.000 0.965 65 G HN 1.083 nan 8.290 nan 0.000 0.504 66 H N -0.579 118.535 119.070 0.073 0.000 2.353 66 H HA 0.087 4.642 4.556 -0.001 0.000 0.300 66 H C 1.336 176.753 175.328 0.147 0.000 1.090 66 H CA 1.800 57.906 56.048 0.098 0.000 1.327 66 H CB 0.041 29.840 29.762 0.062 0.000 1.383 66 H HN 0.285 nan 8.280 nan 0.000 0.508 67 L N -0.438 120.920 121.223 0.226 0.000 2.354 67 L HA 0.568 4.907 4.340 -0.001 0.000 0.269 67 L C 0.311 177.171 176.870 -0.016 0.000 1.005 67 L CA -0.878 54.092 54.840 0.216 0.000 0.819 67 L CB 2.535 44.752 42.059 0.262 0.000 1.311 67 L HN 0.045 nan 8.230 nan 0.000 0.423 68 G N 0.236 108.935 108.800 -0.167 0.000 2.617 68 G HA2 0.413 4.372 3.960 -0.001 0.000 0.306 68 G HA3 0.413 4.372 3.960 -0.001 0.000 0.306 68 G C -2.452 172.251 174.900 -0.329 0.000 1.360 68 G CA -0.384 44.243 45.100 -0.789 0.000 0.983 68 G HN 0.588 nan 8.290 nan 0.000 0.496 69 W N 3.382 124.320 121.300 -0.605 0.000 2.335 69 W HA 0.611 5.270 4.660 -0.001 0.000 0.307 69 W C 0.241 176.550 176.519 -0.349 0.000 1.117 69 W CA -0.427 56.525 57.345 -0.654 0.000 1.228 69 W CB 1.709 30.686 29.460 -0.805 0.000 1.240 69 W HN 0.660 nan 8.180 nan 0.000 0.468 70 T N 2.648 116.677 114.554 -0.874 0.000 2.893 70 T HA 0.509 4.858 4.350 -0.001 0.000 0.293 70 T C -0.750 173.141 174.700 -1.349 0.000 1.027 70 T CA -0.700 60.870 62.100 -0.885 0.000 0.988 70 T CB 1.668 70.363 68.868 -0.289 0.000 1.043 70 T HN 0.372 nan 8.240 nan 0.000 0.461 71 T N 1.677 115.457 114.554 -1.290 0.000 2.925 71 T HA 0.648 4.997 4.350 -0.001 0.000 0.285 71 T C -0.885 173.298 174.700 -0.862 0.000 1.021 71 T CA -0.383 61.199 62.100 -0.863 0.000 1.042 71 T CB 0.662 69.253 68.868 -0.461 0.000 1.037 71 T HN 0.770 nan 8.240 nan 0.000 0.481 72 H N 1.917 120.890 119.070 -0.163 0.000 3.742 72 H HA 0.458 5.013 4.556 -0.001 0.000 0.342 72 H C 0.874 176.168 175.328 -0.057 0.000 1.682 72 H CA -0.755 55.234 56.048 -0.098 0.000 1.177 72 H CB 0.786 30.486 29.762 -0.105 0.000 1.602 72 H HN 0.392 nan 8.280 nan 0.000 0.699 73 R N 0.429 121.000 120.500 0.119 0.000 2.080 73 R HA 0.024 4.363 4.340 -0.001 0.000 0.222 73 R C 1.763 178.083 176.300 0.033 0.000 1.107 73 R CA 0.741 56.872 56.100 0.052 0.000 0.980 73 R CB -0.269 30.051 30.300 0.033 0.000 0.879 73 R HN 0.520 nan 8.270 nan 0.000 0.439 74 Q N 0.370 120.184 119.800 0.022 0.000 2.172 74 Q HA 0.059 4.398 4.340 -0.001 0.000 0.200 74 Q C 0.555 176.549 176.000 -0.010 0.000 0.964 74 Q CA 1.237 57.036 55.803 -0.006 0.000 0.855 74 Q CB 0.439 29.154 28.738 -0.038 0.000 0.918 74 Q HN 0.450 nan 8.270 nan 0.000 0.444 75 G N -0.681 108.121 108.800 0.002 0.000 2.340 75 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.282 75 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.282 75 G C -1.168 173.692 174.900 -0.067 0.000 1.312 75 G CA -0.444 44.652 45.100 -0.007 0.000 0.942 75 G HN 0.198 nan 8.290 nan 0.000 0.495 76 Y N -0.617 119.625 120.300 -0.096 0.000 2.279 76 Y HA 0.801 5.351 4.550 -0.001 0.000 0.350 76 Y C -0.053 175.714 175.900 -0.220 0.000 1.288 76 Y CA -0.845 57.075 58.100 -0.300 0.000 1.547 76 Y CB 0.756 39.164 38.460 -0.086 0.000 1.381 76 Y HN 1.083 nan 8.280 nan 0.000 0.630 77 L N 1.711 122.776 121.223 -0.264 0.000 2.592 77 L HA 0.392 4.732 4.340 -0.001 0.000 0.258 77 L C -2.192 174.623 176.870 -0.091 0.000 0.926 77 L CA -0.816 53.946 54.840 -0.130 0.000 0.885 77 L CB 1.516 43.523 42.059 -0.087 0.000 1.380 77 L HN 0.732 nan 8.230 nan 0.000 0.415 78 Y N 2.401 122.808 120.300 0.179 0.000 2.330 78 Y HA 0.759 5.309 4.550 -0.001 0.000 0.336 78 Y C 0.252 176.255 175.900 0.171 0.000 1.036 78 Y CA 0.067 58.282 58.100 0.192 0.000 1.125 78 Y CB 2.099 40.692 38.460 0.221 0.000 1.194 78 Y HN 0.588 nan 8.280 nan 0.000 0.469 79 S N 4.205 120.128 115.700 0.372 0.000 2.569 79 S HA 0.342 4.812 4.470 -0.001 0.000 0.280 79 S C -2.326 172.568 174.600 0.491 0.000 1.111 79 S CA -1.277 57.149 58.200 0.376 0.000 0.887 79 S CB 2.257 65.680 63.200 0.372 0.000 1.095 79 S HN 0.381 nan 8.310 nan 0.000 0.476 80 P HA 0.225 nan 4.420 nan 0.000 0.228 80 P C -0.185 177.213 177.300 0.164 0.000 1.166 80 P CA 0.370 63.672 63.100 0.336 0.000 0.812 80 P CB 0.181 31.997 31.700 0.192 0.000 0.857 81 I N 1.159 121.739 120.570 0.017 0.000 2.396 81 I HA 0.157 4.326 4.170 -0.001 0.000 0.292 81 I C 0.462 176.257 176.117 -0.537 0.000 0.999 81 I CA -1.029 60.128 61.300 -0.239 0.000 1.310 81 I CB 0.342 38.265 38.000 -0.129 0.000 1.404 81 I HN -0.077 nan 8.210 nan 0.000 0.496 82 D N 9.284 129.089 120.400 -0.991 0.000 2.325 82 D HA 0.146 4.785 4.640 -0.001 0.000 0.251 82 D C -1.616 174.379 176.300 -0.509 0.000 1.196 82 D CA -1.795 51.448 54.000 -1.263 0.000 0.866 82 D CB 1.747 41.701 40.800 -1.410 0.000 1.101 82 D HN 0.236 nan 8.370 nan 0.000 0.476 83 P HA -0.146 nan 4.420 nan 0.000 0.225 83 P C 1.036 178.269 177.300 -0.111 0.000 1.148 83 P CA 0.862 63.887 63.100 -0.125 0.000 0.779 83 P CB 0.572 32.264 31.700 -0.013 0.000 0.780 84 Q N -0.016 119.708 119.800 -0.127 0.000 2.250 84 Q HA -0.031 4.308 4.340 -0.001 0.000 0.200 84 Q C 1.938 177.873 176.000 -0.108 0.000 0.941 84 Q CA 1.700 57.454 55.803 -0.081 0.000 0.872 84 Q CB -0.483 28.231 28.738 -0.039 0.000 0.965 84 Q HN 0.295 nan 8.270 nan 0.000 0.480 85 T N -4.261 110.188 114.554 -0.176 0.000 2.971 85 T HA 0.173 4.522 4.350 -0.001 0.000 0.252 85 T C 0.261 174.867 174.700 -0.156 0.000 1.022 85 T CA 0.331 62.337 62.100 -0.156 0.000 0.980 85 T CB 0.073 68.832 68.868 -0.182 0.000 1.044 85 T HN 0.230 nan 8.240 nan 0.000 0.501 86 N N 1.447 120.035 118.700 -0.187 0.000 2.735 86 N HA -0.137 4.603 4.740 -0.001 0.000 0.248 86 N C -0.858 174.554 175.510 -0.163 0.000 1.083 86 N CA 0.986 53.938 53.050 -0.164 0.000 0.703 86 N CB -1.141 37.279 38.487 -0.112 0.000 1.005 86 N HN 0.676 nan 8.380 nan 0.000 0.550 87 K N -1.246 119.021 120.400 -0.220 0.000 2.480 87 K HA 0.531 4.850 4.320 -0.001 0.000 0.258 87 K C -2.848 173.586 176.600 -0.276 0.000 0.990 87 K CA -2.000 54.172 56.287 -0.192 0.000 0.857 87 K CB 1.902 34.315 32.500 -0.145 0.000 1.384 87 K HN -0.245 nan 8.250 nan 0.000 0.446 88 P HA -0.057 nan 4.420 nan 0.000 0.267 88 P C -0.914 176.274 177.300 -0.187 0.000 1.200 88 P CA 0.104 63.106 63.100 -0.163 0.000 0.772 88 P CB 0.241 31.914 31.700 -0.044 0.000 0.855 89 W N 3.758 125.041 121.300 -0.028 0.000 2.223 89 W HA 0.146 4.805 4.660 -0.001 0.000 0.334 89 W C -1.436 175.037 176.519 -0.076 0.000 1.334 89 W CA -1.415 55.900 57.345 -0.050 0.000 1.246 89 W CB -1.184 28.255 29.460 -0.035 0.000 1.184 89 W HN 0.350 nan 8.180 nan 0.000 0.563 90 P HA -0.026 nan 4.420 nan 0.000 0.263 90 P C -0.133 177.155 177.300 -0.020 0.000 1.175 90 P CA 0.151 63.262 63.100 0.019 0.000 0.761 90 P CB 0.192 31.878 31.700 -0.023 0.000 0.794 91 A N 4.335 127.118 122.820 -0.062 0.000 2.531 91 A HA 0.066 4.385 4.320 -0.001 0.000 0.236 91 A C 0.687 178.196 177.584 -0.125 0.000 1.062 91 A CA -0.170 51.805 52.037 -0.103 0.000 0.760 91 A CB -0.421 18.521 19.000 -0.097 0.000 0.995 91 A HN 0.662 nan 8.150 nan 0.000 0.501 92 M N 3.522 123.054 119.600 -0.112 0.000 2.303 92 M HA 0.165 4.645 4.480 -0.001 0.000 0.350 92 M C -2.060 174.199 176.300 -0.069 0.000 1.518 92 M CA -1.277 53.961 55.300 -0.104 0.000 1.070 92 M CB 0.169 32.806 32.600 0.063 0.000 1.910 92 M HN 0.377 nan 8.290 nan 0.000 0.458 93 P HA -0.002 nan 4.420 nan 0.000 0.268 93 P C -0.093 177.301 177.300 0.156 0.000 1.205 93 P CA 0.003 63.085 63.100 -0.030 0.000 0.771 93 P CB 0.578 32.228 31.700 -0.082 0.000 0.858 94 Q N 2.182 122.047 119.800 0.108 0.000 2.142 94 Q HA -0.292 4.047 4.340 -0.001 0.000 0.213 94 Q C 1.775 177.893 176.000 0.198 0.000 1.004 94 Q CA 2.817 58.688 55.803 0.114 0.000 0.883 94 Q CB -0.329 28.447 28.738 0.062 0.000 0.939 94 Q HN 0.623 nan 8.270 nan 0.000 0.413 95 S N -1.184 114.655 115.700 0.233 0.000 2.406 95 S HA -0.091 4.378 4.470 -0.001 0.000 0.228 95 S C 1.610 176.373 174.600 0.271 0.000 1.020 95 S CA 0.722 59.054 58.200 0.220 0.000 0.965 95 S CB -0.460 62.856 63.200 0.192 0.000 0.798 95 S HN 0.330 nan 8.310 nan 0.000 0.488 96 F N 2.243 122.292 119.950 0.165 0.000 2.113 96 F HA -0.017 4.510 4.527 -0.001 0.000 0.297 96 F C 2.851 178.739 175.800 0.147 0.000 1.103 96 F CA 1.355 59.522 58.000 0.279 0.000 1.248 96 F CB -0.908 38.309 39.000 0.360 0.000 0.999 96 F HN 0.341 nan 8.300 nan 0.000 0.475 97 H N 0.616 119.842 119.070 0.260 0.000 2.270 97 H HA -0.147 4.409 4.556 -0.001 0.000 0.299 97 H C 1.906 177.227 175.328 -0.012 0.000 1.077 97 H CA 2.055 58.152 56.048 0.082 0.000 1.294 97 H CB -0.394 29.414 29.762 0.076 0.000 1.371 97 H HN 0.120 nan 8.280 nan 0.000 0.491 98 N N 1.529 120.357 118.700 0.213 0.000 2.018 98 N HA -0.166 4.574 4.740 -0.001 0.000 0.196 98 N C 2.278 177.794 175.510 0.011 0.000 1.043 98 N CA 1.027 54.151 53.050 0.123 0.000 0.856 98 N CB -0.933 37.626 38.487 0.121 0.000 1.042 98 N HN 0.292 nan 8.380 nan 0.000 0.423 99 L N 0.770 121.991 121.223 -0.002 0.000 2.021 99 L HA -0.229 4.111 4.340 -0.001 0.000 0.215 99 L C 2.422 179.221 176.870 -0.119 0.000 1.074 99 L CA 1.796 56.629 54.840 -0.012 0.000 0.760 99 L CB -1.041 40.997 42.059 -0.034 0.000 0.889 99 L HN 0.370 nan 8.230 nan 0.000 0.433 100 C N 0.247 119.312 119.300 -0.392 0.000 2.436 100 C HA -0.208 4.251 4.460 -0.001 0.000 0.277 100 C C 2.780 177.590 174.990 -0.300 0.000 1.241 100 C CA 1.363 59.994 59.018 -0.645 0.000 1.721 100 C CB -0.744 26.284 27.740 -1.186 0.000 2.043 100 C HN 0.636 nan 8.230 nan 0.000 0.472 101 Q N -0.522 119.144 119.800 -0.224 0.000 2.230 101 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 101 Q C 2.438 178.424 176.000 -0.024 0.000 0.963 101 Q CA 0.999 56.748 55.803 -0.090 0.000 0.866 101 Q CB -0.199 28.458 28.738 -0.135 0.000 0.931 101 Q HN 0.644 nan 8.270 nan 0.000 0.452 102 R N 0.202 120.710 120.500 0.014 0.000 2.096 102 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 102 R C 2.036 178.438 176.300 0.171 0.000 1.127 102 R CA 1.241 57.426 56.100 0.141 0.000 0.968 102 R CB -0.120 30.304 30.300 0.206 0.000 0.861 102 R HN 0.240 nan 8.270 nan 0.000 0.440 103 A N 0.339 123.118 122.820 -0.068 0.000 1.897 103 A HA -0.027 4.292 4.320 -0.001 0.000 0.215 103 A C 2.285 179.679 177.584 -0.317 0.000 1.181 103 A CA 1.404 53.101 52.037 -0.567 0.000 0.620 103 A CB -0.676 17.934 19.000 -0.650 0.000 0.821 103 A HN 0.467 nan 8.150 nan 0.000 0.443 104 A N -0.738 121.977 122.820 -0.175 0.000 1.902 104 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 104 A C 2.302 179.894 177.584 0.013 0.000 1.181 104 A CA 2.324 54.312 52.037 -0.081 0.000 0.623 104 A CB -1.268 17.743 19.000 0.019 0.000 0.818 104 A HN 0.438 nan 8.150 nan 0.000 0.443 105 T N 0.537 115.097 114.554 0.009 0.000 2.643 105 T HA -0.058 4.291 4.350 -0.001 0.000 0.264 105 T C 2.245 176.937 174.700 -0.013 0.000 1.045 105 T CA 1.780 63.888 62.100 0.014 0.000 1.155 105 T CB -0.629 68.257 68.868 0.030 0.000 0.863 105 T HN 0.616 nan 8.240 nan 0.000 0.420 106 A N 1.322 124.135 122.820 -0.011 0.000 2.032 106 A HA 0.105 4.424 4.320 -0.001 0.000 0.221 106 A C 2.397 179.943 177.584 -0.065 0.000 1.165 106 A CA 1.769 53.798 52.037 -0.014 0.000 0.645 106 A CB -0.826 18.193 19.000 0.032 0.000 0.807 106 A HN 0.541 nan 8.150 nan 0.000 0.453 107 A N -2.128 120.643 122.820 -0.082 0.000 2.251 107 A HA 0.429 4.748 4.320 -0.001 0.000 0.209 107 A C 1.704 179.209 177.584 -0.130 0.000 1.187 107 A CA 1.135 53.139 52.037 -0.056 0.000 0.823 107 A CB -0.723 18.281 19.000 0.007 0.000 0.846 107 A HN 1.895 nan 8.150 nan 0.000 0.486 108 G N -2.105 106.595 108.800 -0.167 0.000 2.132 108 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.228 108 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.228 108 G C -0.225 174.374 174.900 -0.502 0.000 1.000 108 G CA 0.253 45.163 45.100 -0.316 0.000 0.693 108 G HN 0.501 nan 8.290 nan 0.000 0.515 109 Y N -0.495 119.754 120.300 -0.085 0.000 2.863 109 Y HA 0.440 4.990 4.550 -0.001 0.000 0.348 109 Y C -1.535 174.358 175.900 -0.011 0.000 1.028 109 Y CA -2.157 55.905 58.100 -0.064 0.000 1.213 109 Y CB 1.659 40.038 38.460 -0.135 0.000 1.120 109 Y HN 0.057 nan 8.280 nan 0.000 0.598 110 P HA -0.051 nan 4.420 nan 0.000 0.224 110 P C 0.563 177.914 177.300 0.084 0.000 1.157 110 P CA 1.122 64.260 63.100 0.063 0.000 0.799 110 P CB 0.520 32.232 31.700 0.020 0.000 0.809 111 D N -1.455 119.009 120.400 0.107 0.000 2.722 111 D HA 0.123 4.763 4.640 -0.001 0.000 0.239 111 D C -0.778 175.603 176.300 0.134 0.000 1.249 111 D CA -0.600 53.453 54.000 0.089 0.000 0.830 111 D CB -0.729 40.107 40.800 0.061 0.000 1.025 111 D HN -0.102 nan 8.370 nan 0.000 0.486 112 F N 2.144 122.089 119.950 -0.008 0.000 2.396 112 F HA 0.348 4.875 4.527 -0.001 0.000 0.343 112 F C -0.439 175.317 175.800 -0.074 0.000 1.104 112 F CA -0.428 57.540 58.000 -0.054 0.000 1.161 112 F CB 0.714 39.658 39.000 -0.094 0.000 1.146 112 F HN 0.013 nan 8.300 nan 0.000 0.522 113 Q N 7.228 126.530 119.800 -0.830 0.000 2.309 113 Q HA 0.430 4.769 4.340 -0.001 0.000 0.254 113 Q C -3.193 172.266 176.000 -0.901 0.000 0.938 113 Q CA -2.056 53.297 55.803 -0.750 0.000 0.789 113 Q CB 2.065 30.634 28.738 -0.282 0.000 1.313 113 Q HN 0.332 nan 8.270 nan 0.000 0.438 114 P HA 0.153 nan 4.420 nan 0.000 0.276 114 P C -0.552 176.684 177.300 -0.108 0.000 1.252 114 P CA -0.076 62.753 63.100 -0.451 0.000 0.802 114 P CB 1.028 32.679 31.700 -0.080 0.000 1.035 115 D N -1.722 118.677 120.400 -0.002 0.000 2.520 115 D HA 0.344 4.983 4.640 -0.001 0.000 0.223 115 D C -0.005 176.369 176.300 0.124 0.000 1.186 115 D CA -0.173 53.895 54.000 0.114 0.000 0.821 115 D CB 0.156 41.002 40.800 0.078 0.000 1.072 115 D HN 0.407 nan 8.370 nan 0.000 0.518 116 A N -0.359 122.518 122.820 0.095 0.000 2.454 116 A HA 0.704 5.024 4.320 -0.001 0.000 0.302 116 A C -1.245 176.363 177.584 0.039 0.000 1.079 116 A CA -0.795 51.288 52.037 0.076 0.000 0.731 116 A CB 2.042 21.130 19.000 0.147 0.000 1.299 116 A HN 0.370 nan 8.150 nan 0.000 0.413 117 C N 3.287 122.541 119.300 -0.076 0.000 3.027 117 C HA 0.544 5.003 4.460 -0.001 0.000 0.350 117 C C -1.253 173.606 174.990 -0.217 0.000 1.042 117 C CA -0.509 58.380 59.018 -0.214 0.000 1.350 117 C CB -0.572 27.015 27.740 -0.256 0.000 1.809 117 C HN 1.060 nan 8.230 nan 0.000 0.513 118 L N 7.496 128.608 121.223 -0.186 0.000 2.342 118 L HA 0.585 4.925 4.340 -0.001 0.000 0.285 118 L C -0.220 176.593 176.870 -0.095 0.000 1.095 118 L CA 0.340 55.090 54.840 -0.151 0.000 0.843 118 L CB 0.236 42.219 42.059 -0.128 0.000 1.201 118 L HN 0.594 nan 8.230 nan 0.000 0.445 119 I N 5.650 126.186 120.570 -0.057 0.000 2.325 119 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 119 I C -0.156 176.080 176.117 0.198 0.000 1.019 119 I CA -0.267 61.083 61.300 0.084 0.000 1.302 119 I CB 0.458 38.523 38.000 0.109 0.000 1.401 119 I HN 0.593 nan 8.210 nan 0.000 0.485 120 N N 6.585 125.437 118.700 0.254 0.000 2.405 120 N HA 0.465 5.204 4.740 -0.001 0.000 0.299 120 N C -0.761 174.890 175.510 0.234 0.000 1.075 120 N CA -0.702 52.470 53.050 0.203 0.000 0.884 120 N CB 2.355 40.912 38.487 0.117 0.000 1.194 120 N HN 0.521 nan 8.380 nan 0.000 0.491 121 R N 1.922 122.420 120.500 -0.002 0.000 2.439 121 R HA 0.353 4.693 4.340 -0.001 0.000 0.310 121 R C -1.447 174.659 176.300 -0.324 0.000 0.955 121 R CA -0.490 55.438 56.100 -0.287 0.000 0.853 121 R CB 0.618 30.519 30.300 -0.665 0.000 1.171 121 R HN 0.465 nan 8.270 nan 0.000 0.449 122 Y N 2.203 122.367 120.300 -0.226 0.000 2.335 122 Y HA 0.520 5.069 4.550 -0.001 0.000 0.338 122 Y C 0.465 176.272 175.900 -0.155 0.000 0.977 122 Y CA -0.522 57.498 58.100 -0.133 0.000 1.114 122 Y CB 2.145 40.563 38.460 -0.071 0.000 1.182 122 Y HN 0.692 nan 8.280 nan 0.000 0.463 123 A N 4.815 127.643 122.820 0.014 0.000 2.271 123 A HA 0.650 4.969 4.320 -0.001 0.000 0.288 123 A C -2.637 174.971 177.584 0.039 0.000 1.094 123 A CA -2.015 50.018 52.037 -0.007 0.000 0.828 123 A CB 0.024 19.008 19.000 -0.028 0.000 1.091 123 A HN 0.500 nan 8.150 nan 0.000 0.493 124 P HA 0.195 nan 4.420 nan 0.000 0.261 124 P C 0.927 178.249 177.300 0.037 0.000 1.183 124 P CA 2.276 65.395 63.100 0.032 0.000 0.761 124 P CB 0.419 32.134 31.700 0.025 0.000 0.785 125 G N 2.104 110.932 108.800 0.047 0.000 2.175 125 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.244 125 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.244 125 G C 0.426 175.368 174.900 0.069 0.000 0.982 125 G CA -0.028 45.100 45.100 0.048 0.000 0.641 125 G HN 0.838 nan 8.290 nan 0.000 0.527 126 A N 0.088 122.970 122.820 0.104 0.000 2.371 126 A HA 0.698 5.017 4.320 -0.001 0.000 0.257 126 A C 0.417 178.143 177.584 0.237 0.000 1.089 126 A CA 0.932 53.060 52.037 0.152 0.000 0.794 126 A CB 0.770 19.872 19.000 0.171 0.000 1.029 126 A HN 0.992 nan 8.150 nan 0.000 0.488 127 K N 1.703 122.235 120.400 0.220 0.000 2.525 127 K HA 0.500 4.820 4.320 -0.001 0.000 0.254 127 K C -2.321 174.426 176.600 0.244 0.000 0.934 127 K CA -0.707 55.715 56.287 0.226 0.000 0.802 127 K CB 1.483 34.057 32.500 0.122 0.000 1.295 127 K HN 0.513 nan 8.250 nan 0.000 0.433 128 L N 2.960 124.371 121.223 0.314 0.000 2.265 128 L HA 0.365 4.705 4.340 -0.001 0.000 0.289 128 L C -0.485 176.496 176.870 0.185 0.000 1.033 128 L CA 0.216 55.207 54.840 0.252 0.000 0.814 128 L CB 1.449 43.725 42.059 0.362 0.000 1.203 128 L HN 0.661 nan 8.230 nan 0.000 0.423 129 S N 3.889 119.674 115.700 0.142 0.000 2.573 129 S HA 0.189 4.658 4.470 -0.001 0.000 0.277 129 S C -0.083 174.611 174.600 0.156 0.000 1.346 129 S CA -0.400 57.868 58.200 0.115 0.000 1.034 129 S CB 0.387 63.642 63.200 0.090 0.000 0.879 129 S HN 0.555 nan 8.310 nan 0.000 0.528 130 L N 5.395 126.656 121.223 0.062 0.000 2.540 130 L HA 0.169 4.508 4.340 -0.001 0.000 0.276 130 L C 0.467 177.400 176.870 0.105 0.000 1.212 130 L CA 1.111 55.947 54.840 -0.007 0.000 0.893 130 L CB -0.193 41.843 42.059 -0.038 0.000 1.138 130 L HN 0.801 nan 8.230 nan 0.000 0.491 131 H N 2.677 121.701 119.070 -0.077 0.000 2.948 131 H HA 0.481 5.037 4.556 -0.001 0.000 0.315 131 H C -1.806 173.291 175.328 -0.385 0.000 1.360 131 H CA -1.141 54.824 56.048 -0.140 0.000 1.125 131 H CB 1.186 30.846 29.762 -0.170 0.000 1.844 131 H HN 0.607 nan 8.280 nan 0.000 0.529 132 Q N 0.796 120.416 119.800 -0.300 0.000 2.340 132 Q HA 0.306 4.645 4.340 -0.001 0.000 0.268 132 Q C -1.394 174.707 176.000 0.168 0.000 1.031 132 Q CA -1.072 54.613 55.803 -0.197 0.000 0.804 132 Q CB 2.132 30.542 28.738 -0.547 0.000 1.286 132 Q HN 0.335 nan 8.270 nan 0.000 0.448 133 D N 2.256 122.923 120.400 0.444 0.000 2.402 133 D HA -0.018 4.622 4.640 -0.001 0.000 0.268 133 D C 0.154 176.515 176.300 0.101 0.000 1.294 133 D CA 0.682 54.849 54.000 0.279 0.000 0.945 133 D CB 0.734 41.714 40.800 0.300 0.000 1.112 133 D HN 0.611 nan 8.370 nan 0.000 0.517 134 K N 1.400 121.811 120.400 0.018 0.000 2.504 134 K HA 0.014 4.334 4.320 -0.001 0.000 0.203 134 K C -0.166 176.413 176.600 -0.034 0.000 1.350 134 K CA -0.201 56.080 56.287 -0.010 0.000 0.953 134 K CB 0.723 33.209 32.500 -0.024 0.000 1.243 134 K HN 0.098 nan 8.250 nan 0.000 0.534 135 D N 2.517 122.860 120.400 -0.096 0.000 2.663 135 D HA 0.030 4.669 4.640 -0.001 0.000 0.243 135 D C -0.859 175.483 176.300 0.069 0.000 1.218 135 D CA 0.502 54.411 54.000 -0.151 0.000 0.846 135 D CB 0.296 40.734 40.800 -0.604 0.000 1.014 135 D HN 0.160 nan 8.370 nan 0.000 0.476 136 E N 0.412 120.616 120.200 0.007 0.000 2.199 136 E HA 0.226 4.575 4.350 -0.001 0.000 0.265 136 E C -1.536 175.050 176.600 -0.023 0.000 0.882 136 E CA -1.681 54.684 56.400 -0.059 0.000 0.759 136 E CB 1.988 31.630 29.700 -0.098 0.000 1.148 136 E HN -0.140 nan 8.360 nan 0.000 0.412 137 P HA -0.097 nan 4.420 nan 0.000 0.217 137 P C -0.189 177.107 177.300 -0.008 0.000 1.151 137 P CA 0.802 63.904 63.100 0.003 0.000 0.828 137 P CB 0.411 32.115 31.700 0.006 0.000 0.788 138 D N 0.351 120.735 120.400 -0.028 0.000 2.494 138 D HA 0.111 4.750 4.640 -0.001 0.000 0.217 138 D C 0.893 177.178 176.300 -0.025 0.000 1.153 138 D CA -0.393 53.595 54.000 -0.021 0.000 0.954 138 D CB 0.134 40.918 40.800 -0.025 0.000 1.034 138 D HN -0.174 nan 8.370 nan 0.000 0.518 139 L N 2.858 124.071 121.223 -0.016 0.000 2.633 139 L HA -0.002 4.337 4.340 -0.001 0.000 0.235 139 L C 2.297 179.150 176.870 -0.028 0.000 1.163 139 L CA 0.709 55.535 54.840 -0.023 0.000 0.859 139 L CB -0.376 41.681 42.059 -0.003 0.000 0.973 139 L HN 0.220 nan 8.230 nan 0.000 0.451 140 R N -0.352 120.140 120.500 -0.013 0.000 2.093 140 R HA 0.125 4.464 4.340 -0.001 0.000 0.224 140 R C 0.997 177.294 176.300 -0.006 0.000 1.101 140 R CA 0.700 56.803 56.100 0.006 0.000 0.979 140 R CB 0.053 30.366 30.300 0.022 0.000 0.877 140 R HN 0.314 nan 8.270 nan 0.000 0.441 141 A N 1.744 124.550 122.820 -0.024 0.000 2.340 141 A HA 0.410 4.729 4.320 -0.001 0.000 0.268 141 A C -2.297 175.085 177.584 -0.337 0.000 1.100 141 A CA -1.518 50.494 52.037 -0.041 0.000 0.803 141 A CB 0.314 19.420 19.000 0.177 0.000 1.043 141 A HN 0.146 nan 8.150 nan 0.000 0.488 142 P HA 0.450 nan 4.420 nan 0.000 0.281 142 P C -0.868 175.811 177.300 -1.035 0.000 1.281 142 P CA -0.348 62.099 63.100 -1.089 0.000 0.811 142 P CB 0.812 31.432 31.700 -1.799 0.000 1.154 143 I N 0.452 120.348 120.570 -1.123 0.000 2.354 143 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 143 I C -0.066 175.456 176.117 -0.993 0.000 0.989 143 I CA -0.932 59.697 61.300 -1.118 0.000 1.188 143 I CB 1.435 38.404 38.000 -1.718 0.000 1.342 143 I HN 0.017 nan 8.210 nan 0.000 0.457 144 V N 4.848 124.412 119.914 -0.584 0.000 2.334 144 V HA 0.314 4.433 4.120 -0.001 0.000 0.281 144 V C 0.310 176.359 176.094 -0.074 0.000 1.016 144 V CA -0.413 61.693 62.300 -0.323 0.000 0.832 144 V CB 1.467 33.141 31.823 -0.248 0.000 0.999 144 V HN 0.819 nan 8.190 nan 0.000 0.439 145 S N 4.062 119.719 115.700 -0.072 0.000 2.437 145 S HA 0.714 5.184 4.470 -0.001 0.000 0.305 145 S C -0.511 174.082 174.600 -0.012 0.000 1.109 145 S CA -0.427 57.780 58.200 0.013 0.000 1.099 145 S CB 1.303 64.555 63.200 0.086 0.000 1.004 145 S HN 0.483 nan 8.310 nan 0.000 0.475 146 V N 4.444 124.372 119.914 0.024 0.000 2.435 146 V HA 0.517 4.636 4.120 -0.001 0.000 0.290 146 V C -0.173 175.901 176.094 -0.033 0.000 1.030 146 V CA -0.744 61.555 62.300 -0.001 0.000 0.881 146 V CB 1.843 33.693 31.823 0.045 0.000 0.983 146 V HN 0.883 nan 8.190 nan 0.000 0.445 147 S N 6.170 121.828 115.700 -0.069 0.000 2.433 147 S HA 0.768 5.237 4.470 -0.001 0.000 0.310 147 S C -0.586 173.955 174.600 -0.098 0.000 1.097 147 S CA -0.527 57.626 58.200 -0.078 0.000 1.103 147 S CB 0.780 63.919 63.200 -0.100 0.000 0.992 147 S HN 0.526 nan 8.310 nan 0.000 0.469 148 L N 2.854 124.047 121.223 -0.050 0.000 2.439 148 L HA 0.756 5.096 4.340 -0.001 0.000 0.270 148 L C 0.623 177.487 176.870 -0.010 0.000 0.972 148 L CA -0.358 54.448 54.840 -0.057 0.000 0.836 148 L CB 1.551 43.604 42.059 -0.009 0.000 1.255 148 L HN 0.972 nan 8.230 nan 0.000 0.404 149 G N 2.185 110.917 108.800 -0.114 0.000 2.460 149 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.207 149 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.207 149 G C -0.969 173.752 174.900 -0.298 0.000 1.170 149 G CA -1.061 43.836 45.100 -0.339 0.000 1.151 149 G HN 0.293 nan 8.290 nan 0.000 0.575 150 L N 3.822 124.974 121.223 -0.120 0.000 2.529 150 L HA 0.315 4.654 4.340 -0.001 0.000 0.287 150 L C -1.091 175.763 176.870 -0.027 0.000 1.241 150 L CA -0.255 54.571 54.840 -0.023 0.000 0.857 150 L CB -0.362 41.690 42.059 -0.012 0.000 1.113 150 L HN 0.499 nan 8.230 nan 0.000 0.504 151 P HA 0.288 nan 4.420 nan 0.000 0.271 151 P C -1.351 175.936 177.300 -0.020 0.000 1.218 151 P CA -0.408 62.698 63.100 0.010 0.000 0.780 151 P CB 1.078 32.803 31.700 0.042 0.000 0.901 152 A N 3.159 125.959 122.820 -0.032 0.000 2.454 152 A HA 0.658 4.977 4.320 -0.001 0.000 0.302 152 A C -0.702 176.886 177.584 0.007 0.000 1.079 152 A CA -0.728 51.279 52.037 -0.049 0.000 0.731 152 A CB 1.137 20.052 19.000 -0.142 0.000 1.299 152 A HN 0.366 nan 8.150 nan 0.000 0.413 153 I N 1.914 122.495 120.570 0.019 0.000 2.307 153 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 153 I C -0.824 175.353 176.117 0.100 0.000 1.021 153 I CA -0.133 61.198 61.300 0.053 0.000 1.224 153 I CB 0.265 38.279 38.000 0.024 0.000 1.376 153 I HN 0.589 nan 8.210 nan 0.000 0.470 154 F N 7.581 127.512 119.950 -0.032 0.000 2.361 154 F HA 0.348 4.874 4.527 -0.001 0.000 0.364 154 F C 0.488 176.293 175.800 0.008 0.000 1.120 154 F CA -0.628 57.361 58.000 -0.018 0.000 1.102 154 F CB 0.726 39.709 39.000 -0.028 0.000 1.183 154 F HN 0.518 nan 8.300 nan 0.000 0.476 155 Q N 5.381 124.916 119.800 -0.441 0.000 2.288 155 Q HA 0.335 4.674 4.340 -0.001 0.000 0.254 155 Q C -1.716 173.904 176.000 -0.633 0.000 0.932 155 Q CA -0.434 55.121 55.803 -0.413 0.000 0.902 155 Q CB 1.954 30.550 28.738 -0.236 0.000 1.203 155 Q HN 0.758 nan 8.270 nan 0.000 0.415 156 F N 1.395 121.006 119.950 -0.564 0.000 2.612 156 F HA 0.546 5.072 4.527 -0.001 0.000 0.332 156 F C -0.151 175.493 175.800 -0.261 0.000 1.167 156 F CA -0.458 57.252 58.000 -0.483 0.000 0.970 156 F CB 1.591 40.332 39.000 -0.432 0.000 1.234 156 F HN 0.773 nan 8.300 nan 0.000 0.453 157 G N 2.565 111.024 108.800 -0.569 0.000 3.441 157 G HA2 0.664 4.623 3.960 -0.001 0.000 0.195 157 G HA3 0.664 4.623 3.960 -0.001 0.000 0.195 157 G C -0.078 174.353 174.900 -0.782 0.000 1.633 157 G CA -0.027 44.786 45.100 -0.477 0.000 0.895 157 G HN 0.956 nan 8.290 nan 0.000 0.654 158 G N -1.857 106.427 108.800 -0.860 0.000 3.003 158 G HA2 0.432 4.391 3.960 -0.001 0.000 0.243 158 G HA3 0.432 4.391 3.960 -0.001 0.000 0.243 158 G C 0.309 174.606 174.900 -1.006 0.000 1.176 158 G CA -0.138 43.938 45.100 -1.708 0.000 0.812 158 G HN 0.324 nan 8.290 nan 0.000 0.584 159 L N 0.153 120.938 121.223 -0.730 0.000 1.994 159 L HA 0.216 4.555 4.340 -0.001 0.000 0.208 159 L C 1.522 178.445 176.870 0.088 0.000 1.071 159 L CA 1.637 56.425 54.840 -0.087 0.000 0.745 159 L CB -0.778 41.309 42.059 0.047 0.000 0.892 159 L HN 0.369 nan 8.230 nan 0.000 0.431 160 K N -1.227 119.167 120.400 -0.010 0.000 2.090 160 K HA 0.148 4.467 4.320 -0.001 0.000 0.250 160 K C 1.124 177.585 176.600 -0.232 0.000 1.004 160 K CA -0.400 55.887 56.287 0.001 0.000 0.919 160 K CB 1.103 33.564 32.500 -0.064 0.000 1.045 160 K HN -0.141 nan 8.250 nan 0.000 0.471 161 R N 0.936 121.146 120.500 -0.484 0.000 2.189 161 R HA -0.073 4.266 4.340 -0.001 0.000 0.223 161 R C 0.787 176.753 176.300 -0.557 0.000 1.092 161 R CA 1.357 56.858 56.100 -0.998 0.000 0.989 161 R CB 0.121 29.979 30.300 -0.737 0.000 0.876 161 R HN 0.535 nan 8.270 nan 0.000 0.457 162 N N 0.546 119.045 118.700 -0.334 0.000 2.353 162 N HA -0.042 4.697 4.740 -0.001 0.000 0.185 162 N C -0.590 174.795 175.510 -0.208 0.000 1.098 162 N CA 0.227 53.137 53.050 -0.233 0.000 0.872 162 N CB 0.105 38.495 38.487 -0.161 0.000 0.970 162 N HN 0.110 nan 8.380 nan 0.000 0.467 163 D N 3.739 123.997 120.400 -0.237 0.000 2.583 163 D HA -0.004 4.636 4.640 -0.001 0.000 0.232 163 D C -2.000 174.180 176.300 -0.200 0.000 1.128 163 D CA -0.305 53.563 54.000 -0.220 0.000 0.859 163 D CB 0.476 41.100 40.800 -0.293 0.000 1.169 163 D HN 0.162 nan 8.370 nan 0.000 0.481 164 P HA -0.045 nan 4.420 nan 0.000 0.258 164 P C -0.054 177.164 177.300 -0.138 0.000 1.187 164 P CA -0.240 62.785 63.100 -0.124 0.000 0.767 164 P CB 0.425 32.072 31.700 -0.088 0.000 0.770 165 L N 3.947 125.084 121.223 -0.144 0.000 2.439 165 L HA 0.212 4.552 4.340 -0.001 0.000 0.269 165 L C 1.308 178.122 176.870 -0.093 0.000 1.179 165 L CA 0.102 54.853 54.840 -0.147 0.000 0.828 165 L CB -0.126 41.836 42.059 -0.162 0.000 1.106 165 L HN 0.497 nan 8.230 nan 0.000 0.467 166 K N 2.199 122.560 120.400 -0.066 0.000 2.221 166 K HA 0.670 4.989 4.320 -0.001 0.000 0.258 166 K C -0.706 175.871 176.600 -0.038 0.000 0.944 166 K CA -0.861 55.409 56.287 -0.030 0.000 0.823 166 K CB 1.819 34.327 32.500 0.013 0.000 1.113 166 K HN 0.357 nan 8.250 nan 0.000 0.431 167 R N 2.721 123.204 120.500 -0.028 0.000 2.265 167 R HA 0.449 4.788 4.340 -0.001 0.000 0.319 167 R C -0.781 175.525 176.300 0.010 0.000 1.006 167 R CA -0.471 55.615 56.100 -0.022 0.000 0.880 167 R CB 0.814 31.101 30.300 -0.022 0.000 1.077 167 R HN 0.542 nan 8.270 nan 0.000 0.454 168 L N 2.715 123.961 121.223 0.038 0.000 2.401 168 L HA 0.444 4.784 4.340 -0.001 0.000 0.266 168 L C -1.036 175.882 176.870 0.081 0.000 0.991 168 L CA -1.226 53.653 54.840 0.066 0.000 0.818 168 L CB 1.551 43.668 42.059 0.097 0.000 1.321 168 L HN 0.247 nan 8.230 nan 0.000 0.413 169 L N 4.069 125.327 121.223 0.058 0.000 2.283 169 L HA 0.406 4.745 4.340 -0.001 0.000 0.287 169 L C -0.444 176.456 176.870 0.050 0.000 1.073 169 L CA 0.038 54.910 54.840 0.052 0.000 0.822 169 L CB 0.516 42.601 42.059 0.042 0.000 1.186 169 L HN 0.472 nan 8.230 nan 0.000 0.436 170 L N 5.379 126.627 121.223 0.041 0.000 2.264 170 L HA 0.434 4.773 4.340 -0.001 0.000 0.289 170 L C 0.251 177.124 176.870 0.005 0.000 1.044 170 L CA -0.400 54.442 54.840 0.004 0.000 0.807 170 L CB 1.402 43.428 42.059 -0.054 0.000 1.192 170 L HN 0.593 nan 8.230 nan 0.000 0.425 171 E N 0.118 120.334 120.200 0.028 0.000 2.299 171 E HA 0.237 4.586 4.350 -0.001 0.000 0.260 171 E C -0.858 175.781 176.600 0.065 0.000 0.944 171 E CA -1.053 55.386 56.400 0.065 0.000 0.815 171 E CB 1.688 31.457 29.700 0.115 0.000 1.252 171 E HN 0.461 nan 8.360 nan 0.000 0.418 172 H N -0.085 118.967 119.070 -0.031 0.000 3.192 172 H HA 0.040 4.595 4.556 -0.001 0.000 0.295 172 H C 1.056 176.377 175.328 -0.010 0.000 0.943 172 H CA 1.997 57.973 56.048 -0.120 0.000 1.416 172 H CB -0.081 29.529 29.762 -0.252 0.000 1.434 172 H HN 0.677 nan 8.280 nan 0.000 0.565 173 G N 3.617 112.111 108.800 -0.511 0.000 2.268 173 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.240 173 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.240 173 G C 0.161 175.058 174.900 -0.006 0.000 1.010 173 G CA 0.127 45.083 45.100 -0.241 0.000 0.618 173 G HN 0.721 nan 8.290 nan 0.000 0.516 174 D N 0.427 120.831 120.400 0.007 0.000 2.443 174 D HA 0.472 5.111 4.640 -0.001 0.000 0.239 174 D C 0.347 176.637 176.300 -0.018 0.000 1.136 174 D CA 0.501 54.516 54.000 0.024 0.000 0.879 174 D CB 1.550 42.352 40.800 0.004 0.000 1.195 174 D HN 0.321 nan 8.370 nan 0.000 0.443 175 V N 2.479 122.378 119.914 -0.025 0.000 2.709 175 V HA 0.442 4.562 4.120 -0.001 0.000 0.308 175 V C -0.334 175.677 176.094 -0.139 0.000 1.062 175 V CA -0.813 61.431 62.300 -0.093 0.000 0.901 175 V CB 2.269 34.003 31.823 -0.148 0.000 1.003 175 V HN 0.241 nan 8.190 nan 0.000 0.425 176 V N 4.750 124.581 119.914 -0.139 0.000 2.531 176 V HA 0.572 4.691 4.120 -0.001 0.000 0.301 176 V C -0.540 175.539 176.094 -0.026 0.000 1.034 176 V CA -0.602 61.639 62.300 -0.099 0.000 0.865 176 V CB 1.989 33.711 31.823 -0.167 0.000 0.995 176 V HN 0.593 nan 8.190 nan 0.000 0.424 177 V N 4.821 124.705 119.914 -0.050 0.000 2.448 177 V HA 0.628 4.748 4.120 -0.001 0.000 0.295 177 V C -0.894 175.219 176.094 0.032 0.000 1.025 177 V CA -0.554 61.662 62.300 -0.139 0.000 0.859 177 V CB 1.586 33.281 31.823 -0.214 0.000 0.988 177 V HN 1.039 nan 8.190 nan 0.000 0.431 178 W N 3.728 124.870 121.300 -0.264 0.000 2.957 178 W HA 0.928 5.587 4.660 -0.002 0.000 0.336 178 W C -0.168 176.188 176.519 -0.271 0.000 1.087 178 W CA -0.317 56.917 57.345 -0.184 0.000 1.235 178 W CB 1.511 30.949 29.460 -0.037 0.000 1.399 178 W HN 0.841 nan 8.180 nan 0.000 0.480 179 G N 0.882 109.621 108.800 -0.101 0.000 2.753 179 G HA2 0.644 4.604 3.960 -0.001 0.000 0.303 179 G HA3 0.644 4.604 3.960 -0.001 0.000 0.303 179 G C 0.380 175.286 174.900 0.009 0.000 1.242 179 G CA 0.013 44.995 45.100 -0.196 0.000 0.810 179 G HN 1.788 nan 8.290 nan 0.000 0.515 180 G N 0.203 109.033 108.800 0.050 0.000 2.622 180 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.307 180 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.307 180 G C 1.217 176.101 174.900 -0.026 0.000 1.226 180 G CA 1.839 46.973 45.100 0.056 0.000 0.997 180 G HN 1.423 nan 8.290 nan 0.000 0.551 181 E N 0.935 121.108 120.200 -0.045 0.000 2.204 181 E HA 0.012 4.362 4.350 -0.001 0.000 0.194 181 E C 2.524 178.935 176.600 -0.315 0.000 0.989 181 E CA 2.060 58.417 56.400 -0.071 0.000 0.824 181 E CB -0.383 29.313 29.700 -0.008 0.000 0.756 181 E HN 0.932 nan 8.360 nan 0.000 0.477 182 S N -0.849 114.527 115.700 -0.540 0.000 2.614 182 S HA 0.191 4.660 4.470 -0.001 0.000 0.230 182 S C 1.512 175.718 174.600 -0.656 0.000 0.952 182 S CA -0.188 57.152 58.200 -1.433 0.000 0.949 182 S CB 0.311 63.053 63.200 -0.763 0.000 0.786 182 S HN 0.071 nan 8.310 nan 0.000 0.478 183 R N 1.868 122.234 120.500 -0.223 0.000 2.062 183 R HA 0.267 4.607 4.340 -0.001 0.000 0.229 183 R C 1.159 177.563 176.300 0.172 0.000 1.128 183 R CA 1.215 57.329 56.100 0.024 0.000 0.960 183 R CB -0.869 29.398 30.300 -0.056 0.000 0.855 183 R HN 0.512 nan 8.270 nan 0.000 0.432 184 L N 1.342 122.666 121.223 0.168 0.000 2.968 184 L HA 0.274 4.613 4.340 -0.001 0.000 0.235 184 L C -0.462 176.587 176.870 0.298 0.000 1.323 184 L CA -0.386 54.571 54.840 0.196 0.000 1.159 184 L CB -0.287 41.844 42.059 0.121 0.000 1.523 184 L HN 0.076 nan 8.230 nan 0.000 0.468 185 F N -0.886 119.053 119.950 -0.019 0.000 2.410 185 F HA 0.222 4.748 4.527 -0.001 0.000 0.348 185 F C 0.531 176.162 175.800 -0.283 0.000 1.106 185 F CA -1.058 56.799 58.000 -0.239 0.000 1.163 185 F CB 0.744 39.436 39.000 -0.513 0.000 1.129 185 F HN -0.024 nan 8.300 nan 0.000 0.516 186 Y N 3.955 124.111 120.300 -0.241 0.000 2.712 186 Y HA 0.040 4.589 4.550 -0.001 0.000 0.333 186 Y C 0.751 176.390 175.900 -0.436 0.000 1.225 186 Y CA 0.413 58.330 58.100 -0.306 0.000 1.499 186 Y CB 0.014 38.280 38.460 -0.323 0.000 1.288 186 Y HN 0.427 nan 8.280 nan 0.000 0.575 187 H N 0.335 119.131 119.070 -0.456 0.000 2.981 187 H HA 0.826 5.381 4.556 -0.001 0.000 0.327 187 H C -0.607 174.436 175.328 -0.476 0.000 1.342 187 H CA -0.999 54.710 56.048 -0.565 0.000 1.123 187 H CB 1.481 30.927 29.762 -0.528 0.000 1.851 187 H HN 0.783 nan 8.280 nan 0.000 0.531 188 G N -0.044 108.538 108.800 -0.363 0.000 2.340 188 G HA2 0.413 4.372 3.960 -0.001 0.000 0.299 188 G HA3 0.413 4.372 3.960 -0.001 0.000 0.299 188 G C -2.046 172.896 174.900 0.070 0.000 1.291 188 G CA -0.637 44.403 45.100 -0.101 0.000 0.841 188 G HN 0.468 nan 8.290 nan 0.000 0.500 189 I N 0.591 121.239 120.570 0.131 0.000 2.533 189 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 189 I C -0.268 175.894 176.117 0.074 0.000 1.056 189 I CA -0.592 60.782 61.300 0.122 0.000 1.057 189 I CB 1.698 39.769 38.000 0.119 0.000 1.240 189 I HN 0.592 nan 8.210 nan 0.000 0.423 190 Q N 5.854 125.675 119.800 0.035 0.000 2.259 190 Q HA 0.372 4.711 4.340 -0.001 0.000 0.246 190 Q C -2.261 173.759 176.000 0.034 0.000 0.920 190 Q CA -1.538 54.282 55.803 0.028 0.000 0.895 190 Q CB 0.586 29.329 28.738 0.009 0.000 1.220 190 Q HN 0.273 nan 8.270 nan 0.000 0.439 191 P HA -0.166 nan 4.420 nan 0.000 0.255 191 P C -0.959 176.362 177.300 0.035 0.000 1.151 191 P CA 0.313 63.445 63.100 0.052 0.000 0.767 191 P CB 0.130 31.854 31.700 0.039 0.000 0.736 192 L N 5.074 126.322 121.223 0.042 0.000 2.500 192 L HA 0.017 4.357 4.340 -0.001 0.000 0.272 192 L C 0.668 177.550 176.870 0.021 0.000 1.149 192 L CA 0.473 55.320 54.840 0.011 0.000 0.897 192 L CB -0.245 41.821 42.059 0.012 0.000 1.178 192 L HN 0.216 nan 8.230 nan 0.000 0.473 193 K N 4.620 125.028 120.400 0.014 0.000 2.401 193 K HA 0.324 4.643 4.320 -0.001 0.000 0.278 193 K C 0.252 176.868 176.600 0.027 0.000 1.018 193 K CA -0.029 56.271 56.287 0.022 0.000 0.981 193 K CB 0.548 33.062 32.500 0.022 0.000 0.933 193 K HN 0.808 nan 8.250 nan 0.000 0.477 194 A N 2.026 124.866 122.820 0.032 0.000 2.466 194 A HA 0.516 4.835 4.320 -0.001 0.000 0.238 194 A C 0.578 178.195 177.584 0.055 0.000 1.074 194 A CA 0.706 52.768 52.037 0.040 0.000 0.774 194 A CB 0.256 19.280 19.000 0.040 0.000 1.015 194 A HN 0.838 nan 8.150 nan 0.000 0.498 195 G N -1.152 107.693 108.800 0.075 0.000 2.320 195 G HA2 0.468 4.427 3.960 -0.001 0.000 0.296 195 G HA3 0.468 4.427 3.960 -0.001 0.000 0.296 195 G C -1.479 173.523 174.900 0.171 0.000 1.306 195 G CA -0.420 44.748 45.100 0.113 0.000 0.836 195 G HN 1.339 nan 8.290 nan 0.000 0.517 196 F N 1.062 121.033 119.950 0.036 0.000 2.495 196 F HA 0.787 5.313 4.527 -0.001 0.000 0.327 196 F C -0.537 175.304 175.800 0.067 0.000 1.103 196 F CA -0.748 57.274 58.000 0.037 0.000 0.949 196 F CB 2.052 41.056 39.000 0.006 0.000 1.142 196 F HN 0.627 nan 8.300 nan 0.000 0.457 197 H N 7.311 125.895 119.070 -0.809 0.000 2.667 197 H HA 0.330 4.885 4.556 -0.001 0.000 0.353 197 H C -2.231 172.436 175.328 -1.100 0.000 1.072 197 H CA -2.063 53.570 56.048 -0.692 0.000 1.214 197 H CB 2.730 32.284 29.762 -0.347 0.000 1.600 197 H HN 0.343 nan 8.280 nan 0.000 0.527 198 P HA -0.247 nan 4.420 nan 0.000 0.218 198 P C 1.691 178.851 177.300 -0.234 0.000 1.165 198 P CA 1.139 63.970 63.100 -0.448 0.000 0.922 198 P CB 0.498 31.980 31.700 -0.363 0.000 0.794 199 L N -1.445 119.764 121.223 -0.023 0.000 2.131 199 L HA -0.019 4.320 4.340 -0.001 0.000 0.206 199 L C 2.175 179.071 176.870 0.043 0.000 1.087 199 L CA 2.577 57.441 54.840 0.042 0.000 0.767 199 L CB -2.167 39.938 42.059 0.077 0.000 0.917 199 L HN 0.191 nan 8.230 nan 0.000 0.441 200 T N -4.148 110.431 114.554 0.041 0.000 3.069 200 T HA 0.222 4.571 4.350 -0.001 0.000 0.252 200 T C 1.405 176.081 174.700 -0.040 0.000 1.053 200 T CA -0.257 61.881 62.100 0.063 0.000 0.964 200 T CB 0.596 69.513 68.868 0.081 0.000 1.005 200 T HN 0.013 nan 8.240 nan 0.000 0.532 201 I N 2.050 122.507 120.570 -0.189 0.000 4.810 201 I HA -0.337 3.832 4.170 -0.001 0.000 0.042 201 I C 0.569 176.569 176.117 -0.195 0.000 0.632 201 I CA 2.489 63.641 61.300 -0.246 0.000 0.518 201 I CB -2.060 35.939 38.000 -0.001 0.000 0.518 201 I HN 0.667 nan 8.210 nan 0.000 0.154 202 D N 0.881 121.248 120.400 -0.055 0.000 2.692 202 D HA 0.384 5.024 4.640 -0.001 0.000 0.290 202 D C 0.141 176.421 176.300 -0.034 0.000 1.455 202 D CA 0.274 54.270 54.000 -0.006 0.000 0.796 202 D CB -0.280 40.552 40.800 0.053 0.000 1.131 202 D HN 0.754 nan 8.370 nan 0.000 0.467 203 C N -0.826 118.428 119.300 -0.077 0.000 3.308 203 C HA 0.868 5.327 4.460 -0.001 0.000 0.360 203 C C -0.899 174.018 174.990 -0.122 0.000 1.695 203 C CA -1.057 57.889 59.018 -0.119 0.000 1.366 203 C CB 1.947 29.546 27.740 -0.235 0.000 2.121 203 C HN 0.288 nan 8.230 nan 0.000 0.442 204 R N 0.459 120.876 120.500 -0.139 0.000 2.532 204 R HA 0.568 4.907 4.340 -0.001 0.000 0.297 204 R C -2.075 174.168 176.300 -0.094 0.000 0.984 204 R CA -0.260 55.789 56.100 -0.085 0.000 0.884 204 R CB 1.218 31.475 30.300 -0.071 0.000 1.182 204 R HN 0.858 nan 8.270 nan 0.000 0.442 205 Y N 2.136 122.470 120.300 0.057 0.000 2.376 205 Y HA 0.357 4.906 4.550 -0.001 0.000 0.325 205 Y C 0.554 176.513 175.900 0.098 0.000 1.199 205 Y CA -0.209 57.953 58.100 0.103 0.000 1.206 205 Y CB 1.534 40.037 38.460 0.071 0.000 1.229 205 Y HN 0.524 nan 8.280 nan 0.000 0.480 206 N N 3.061 121.952 118.700 0.319 0.000 2.478 206 N HA 0.297 5.037 4.740 -0.001 0.000 0.291 206 N C -2.245 173.351 175.510 0.144 0.000 1.090 206 N CA -0.372 52.794 53.050 0.194 0.000 0.911 206 N CB 1.140 39.769 38.487 0.236 0.000 1.546 206 N HN 0.669 nan 8.380 nan 0.000 0.500 207 L N 2.291 123.536 121.223 0.037 0.000 2.295 207 L HA 0.481 4.820 4.340 -0.001 0.000 0.285 207 L C 0.623 177.421 176.870 -0.119 0.000 1.035 207 L CA -0.746 54.033 54.840 -0.101 0.000 0.806 207 L CB 1.627 43.529 42.059 -0.261 0.000 1.214 207 L HN 0.546 nan 8.230 nan 0.000 0.426 208 T N -0.727 113.723 114.554 -0.173 0.000 2.770 208 T HA 0.605 4.955 4.350 -0.001 0.000 0.283 208 T C -0.548 174.018 174.700 -0.223 0.000 0.988 208 T CA -0.472 61.556 62.100 -0.119 0.000 0.957 208 T CB 0.457 69.308 68.868 -0.029 0.000 0.930 208 T HN 0.144 nan 8.240 nan 0.000 0.443 209 F N 2.384 122.321 119.950 -0.022 0.000 2.385 209 F HA 0.698 5.225 4.527 -0.001 0.000 0.336 209 F C 1.216 177.059 175.800 0.071 0.000 1.100 209 F CA -0.766 57.270 58.000 0.061 0.000 1.116 209 F CB 1.455 40.532 39.000 0.128 0.000 1.166 209 F HN 0.431 nan 8.300 nan 0.000 0.511 210 R N 1.183 121.862 120.500 0.299 0.000 2.680 210 R HA 0.232 4.571 4.340 -0.001 0.000 0.269 210 R C -1.423 174.967 176.300 0.150 0.000 1.026 210 R CA -1.096 55.127 56.100 0.206 0.000 0.889 210 R CB 2.511 32.849 30.300 0.062 0.000 1.241 210 R HN 0.616 nan 8.270 nan 0.000 0.463 211 Q N 1.334 121.208 119.800 0.124 0.000 2.303 211 Q HA 0.438 4.778 4.340 -0.001 0.000 0.257 211 Q C -0.578 175.359 176.000 -0.105 0.000 0.941 211 Q CA 0.008 55.799 55.803 -0.020 0.000 0.931 211 Q CB 1.691 30.423 28.738 -0.011 0.000 1.215 211 Q HN 0.840 nan 8.270 nan 0.000 0.437 212 A N 3.639 126.350 122.820 -0.181 0.000 2.070 212 A HA 0.312 4.631 4.320 -0.001 0.000 0.202 212 A C 0.983 178.436 177.584 -0.220 0.000 1.277 212 A CA 0.759 52.579 52.037 -0.361 0.000 0.872 212 A CB 0.108 18.660 19.000 -0.746 0.000 0.933 212 A HN 0.817 nan 8.150 nan 0.000 0.475 213 G N -0.131 108.591 108.800 -0.130 0.000 3.287 213 G HA2 0.289 4.248 3.960 -0.001 0.000 0.172 213 G HA3 0.289 4.248 3.960 -0.001 0.000 0.172 213 G C 0.448 175.307 174.900 -0.069 0.000 1.922 213 G CA 0.323 45.373 45.100 -0.083 0.000 0.952 213 G HN 0.542 nan 8.290 nan 0.000 0.520 214 K N 0.000 120.360 120.400 -0.066 0.000 2.780 214 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 214 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 214 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543