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 2azn_1_C DATA FIRST_RESID 6 DATA SEQUENCE EKKPYIISNV GXTLDGKLAT INNDSRISCE EDLIRVHKIR ANVDGIXVGI DATA SEQUENCE GTVLKDDPRL TVHKIKSDRN PVRIVVDSKL RVPLNARVLN KDAKTIIATT DATA SEQUENCE EDTNEEKEKK IKILEDXGVE VVKCGRGKVD LKKLXDILYD KGIKSILLEG DATA SEQUENCE GGTLNWGXFK EGLVDEVSVY IAPKIFGGKE APTYVDGEGF KTVDECVKLE DATA SEQUENCE LKNFYRLGEG IVLEFKVKK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.365 176.600 -0.391 0.000 1.382 6 E CA 0.000 56.284 56.400 -0.193 0.000 0.976 6 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 7 K N 1.992 122.130 120.400 -0.437 0.000 2.410 7 K HA 0.077 4.397 4.320 -0.000 0.000 0.259 7 K C 0.547 176.786 176.600 -0.602 0.000 1.099 7 K CA 0.901 56.949 56.287 -0.398 0.000 0.844 7 K CB 0.131 32.488 32.500 -0.238 0.000 1.096 7 K HN 0.257 nan 8.250 nan 0.000 0.504 8 K N 0.237 120.447 120.400 -0.315 0.000 2.280 8 K HA 0.477 4.797 4.320 -0.000 0.000 0.234 8 K C -2.641 173.985 176.600 0.043 0.000 1.028 8 K CA -1.798 54.395 56.287 -0.157 0.000 0.882 8 K CB 0.422 32.878 32.500 -0.073 0.000 1.194 8 K HN 0.081 nan 8.250 nan 0.000 0.458 9 P HA -0.020 nan 4.420 nan 0.000 0.272 9 P C -1.386 176.013 177.300 0.164 0.000 1.223 9 P CA -0.179 63.064 63.100 0.239 0.000 0.784 9 P CB 0.159 31.959 31.700 0.166 0.000 0.923 10 Y N 2.479 122.823 120.300 0.073 0.000 2.442 10 Y HA 0.314 4.864 4.550 0.000 0.000 0.330 10 Y C -0.101 175.814 175.900 0.024 0.000 1.129 10 Y CA 0.221 58.346 58.100 0.041 0.000 1.365 10 Y CB 0.123 38.609 38.460 0.044 0.000 1.233 10 Y HN 0.191 nan 8.280 nan 0.000 0.529 11 I N 8.022 128.351 120.570 -0.402 0.000 2.389 11 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 11 I C -0.882 175.054 176.117 -0.302 0.000 0.999 11 I CA -0.487 60.658 61.300 -0.258 0.000 1.129 11 I CB 1.387 39.264 38.000 -0.207 0.000 1.288 11 I HN 0.471 nan 8.210 nan 0.000 0.444 12 I N 5.005 125.509 120.570 -0.109 0.000 2.354 12 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 12 I C 0.192 176.305 176.117 -0.007 0.000 0.989 12 I CA -0.358 60.927 61.300 -0.025 0.000 1.188 12 I CB 1.787 39.837 38.000 0.082 0.000 1.342 12 I HN 0.468 nan 8.210 nan 0.000 0.457 13 S N 7.180 122.895 115.700 0.025 0.000 2.422 13 S HA 0.338 4.808 4.470 -0.000 0.000 0.308 13 S C -0.626 174.053 174.600 0.131 0.000 1.097 13 S CA -0.596 57.649 58.200 0.075 0.000 1.099 13 S CB 0.436 63.701 63.200 0.108 0.000 0.976 13 S HN 0.722 nan 8.310 nan 0.000 0.471 14 N N 3.698 122.450 118.700 0.087 0.000 2.272 14 N HA 0.697 5.437 4.740 -0.000 0.000 0.305 14 N C -1.794 173.719 175.510 0.005 0.000 1.103 14 N CA -0.457 52.622 53.050 0.049 0.000 0.791 14 N CB 2.101 40.612 38.487 0.041 0.000 1.356 14 N HN 0.496 nan 8.380 nan 0.000 0.486 15 V N 0.423 120.298 119.914 -0.064 0.000 3.225 15 V HA 0.727 4.847 4.120 -0.000 0.000 0.293 15 V C -0.292 175.772 176.094 -0.051 0.000 1.405 15 V CA -0.441 61.801 62.300 -0.097 0.000 1.038 15 V CB 1.879 33.523 31.823 -0.298 0.000 1.123 15 V HN 0.849 nan 8.190 nan 0.000 0.447 19 L N 1.242 122.346 121.223 -0.199 0.000 2.131 19 L HA 0.094 4.434 4.340 -0.000 0.000 0.210 19 L C 1.677 178.487 176.870 -0.100 0.000 1.092 19 L CA 2.561 57.320 54.840 -0.135 0.000 0.759 19 L CB -0.738 41.258 42.059 -0.105 0.000 0.903 19 L HN 0.858 nan 8.230 nan 0.000 0.435 20 D N -1.675 118.663 120.400 -0.104 0.000 2.370 20 D HA 0.109 4.749 4.640 -0.000 0.000 0.230 20 D C 1.392 177.663 176.300 -0.047 0.000 1.143 20 D CA 0.548 54.513 54.000 -0.059 0.000 0.834 20 D CB -0.489 40.292 40.800 -0.030 0.000 0.944 20 D HN 0.361 nan 8.370 nan 0.000 0.504 21 G N 0.892 109.654 108.800 -0.063 0.000 2.168 21 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 21 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 21 G C 0.141 175.039 174.900 -0.003 0.000 0.997 21 G CA 0.070 45.160 45.100 -0.017 0.000 0.708 21 G HN 0.320 nan 8.290 nan 0.000 0.520 22 K N -0.114 120.247 120.400 -0.065 0.000 2.144 22 K HA 0.552 4.872 4.320 -0.000 0.000 0.270 22 K C 1.395 177.981 176.600 -0.024 0.000 1.005 22 K CA -0.790 55.491 56.287 -0.011 0.000 0.932 22 K CB 1.252 33.775 32.500 0.039 0.000 1.021 22 K HN 0.156 nan 8.250 nan 0.000 0.462 23 L N 0.415 121.686 121.223 0.081 0.000 2.585 23 L HA 0.241 4.581 4.340 -0.000 0.000 0.226 23 L C 0.547 177.524 176.870 0.178 0.000 1.113 23 L CA 0.008 54.907 54.840 0.099 0.000 0.876 23 L CB 0.207 42.336 42.059 0.117 0.000 1.072 23 L HN 0.703 nan 8.230 nan 0.000 0.468 24 A N -0.642 122.349 122.820 0.285 0.000 2.522 24 A HA 0.489 4.809 4.320 -0.000 0.000 0.291 24 A C -0.177 177.651 177.584 0.406 0.000 1.039 24 A CA -0.253 52.012 52.037 0.380 0.000 0.643 24 A CB 0.434 19.544 19.000 0.184 0.000 1.310 24 A HN 0.033 nan 8.150 nan 0.000 0.436 25 T N -1.003 113.607 114.554 0.094 0.000 2.732 25 T HA 0.468 4.818 4.350 -0.000 0.000 0.287 25 T C 1.508 176.205 174.700 -0.005 0.000 0.993 25 T CA 0.190 62.222 62.100 -0.113 0.000 0.966 25 T CB -0.032 68.579 68.868 -0.428 0.000 1.047 25 T HN 1.506 nan 8.240 nan 0.000 0.527 26 I N -1.620 118.937 120.570 -0.022 0.000 2.916 26 I HA 0.102 4.272 4.170 -0.000 0.000 0.267 26 I C 0.875 176.982 176.117 -0.016 0.000 1.263 26 I CA 0.852 62.150 61.300 -0.002 0.000 1.471 26 I CB -0.625 37.372 38.000 -0.005 0.000 1.089 26 I HN 0.299 nan 8.210 nan 0.000 0.468 27 N N 1.949 120.624 118.700 -0.043 0.000 2.328 27 N HA 0.038 4.778 4.740 -0.000 0.000 0.247 27 N C 0.132 175.626 175.510 -0.027 0.000 1.165 27 N CA -0.017 53.011 53.050 -0.036 0.000 0.873 27 N CB -0.219 38.237 38.487 -0.052 0.000 1.125 27 N HN 0.324 nan 8.380 nan 0.000 0.513 28 N N 0.903 119.597 118.700 -0.009 0.000 2.714 28 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 28 N C -1.159 174.359 175.510 0.012 0.000 1.117 28 N CA 0.508 53.568 53.050 0.016 0.000 0.719 28 N CB -0.968 37.531 38.487 0.021 0.000 1.081 28 N HN 0.277 nan 8.380 nan 0.000 0.557 29 D N -0.171 120.211 120.400 -0.031 0.000 2.339 29 D HA 0.312 4.952 4.640 -0.000 0.000 0.241 29 D C 0.251 176.577 176.300 0.043 0.000 1.183 29 D CA 0.178 54.157 54.000 -0.035 0.000 0.859 29 D CB 0.387 41.111 40.800 -0.127 0.000 1.067 29 D HN 0.313 nan 8.370 nan 0.000 0.484 30 S N 3.094 118.856 115.700 0.103 0.000 2.624 30 S HA 0.241 4.711 4.470 -0.000 0.000 0.246 30 S C 0.486 175.193 174.600 0.178 0.000 1.072 30 S CA -0.790 57.521 58.200 0.185 0.000 1.045 30 S CB -0.064 63.224 63.200 0.146 0.000 0.851 30 S HN 0.348 nan 8.310 nan 0.000 0.480 31 R N 1.135 121.735 120.500 0.168 0.000 3.268 31 R HA 0.399 4.739 4.340 -0.000 0.000 0.217 31 R C 0.240 176.659 176.300 0.199 0.000 1.568 31 R CA -0.034 56.152 56.100 0.144 0.000 1.322 31 R CB -0.345 30.016 30.300 0.103 0.000 1.280 31 R HN 0.520 nan 8.270 nan 0.000 0.667 32 I N -0.710 119.971 120.570 0.185 0.000 2.900 32 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 32 I C 0.564 176.794 176.117 0.189 0.000 1.102 32 I CA 0.344 61.749 61.300 0.176 0.000 1.457 32 I CB 0.102 38.177 38.000 0.125 0.000 1.285 32 I HN 0.176 nan 8.210 nan 0.000 0.459 33 S N 1.762 117.542 115.700 0.134 0.000 2.549 33 S HA 0.105 4.575 4.470 -0.000 0.000 0.283 33 S C 0.182 174.760 174.600 -0.037 0.000 1.320 33 S CA -0.784 57.412 58.200 -0.006 0.000 1.058 33 S CB 0.593 63.726 63.200 -0.111 0.000 0.882 33 S HN 0.470 nan 8.310 nan 0.000 0.498 34 C N 2.391 121.616 119.300 -0.125 0.000 2.590 34 C HA 0.516 4.976 4.460 -0.000 0.000 0.354 34 C C 2.048 176.984 174.990 -0.091 0.000 1.622 34 C CA -0.549 58.437 59.018 -0.052 0.000 2.050 34 C CB -0.216 27.520 27.740 -0.008 0.000 1.960 34 C HN 0.911 nan 8.230 nan 0.000 0.550 35 E N 0.485 120.656 120.200 -0.048 0.000 2.072 35 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 35 E C 1.889 178.451 176.600 -0.064 0.000 0.985 35 E CA 1.832 58.205 56.400 -0.046 0.000 0.801 35 E CB -0.346 29.341 29.700 -0.022 0.000 0.750 35 E HN 0.759 nan 8.360 nan 0.000 0.452 36 E N 0.433 120.598 120.200 -0.060 0.000 2.097 36 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 36 E C 1.739 178.284 176.600 -0.093 0.000 1.000 36 E CA 1.569 57.941 56.400 -0.047 0.000 0.804 36 E CB -0.302 29.394 29.700 -0.005 0.000 0.740 36 E HN 0.340 nan 8.360 nan 0.000 0.454 37 D N -0.192 120.066 120.400 -0.236 0.000 2.144 37 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 37 D C 1.721 177.924 176.300 -0.161 0.000 0.978 37 D CA 0.753 54.550 54.000 -0.339 0.000 0.833 37 D CB -0.017 40.233 40.800 -0.917 0.000 0.961 37 D HN 0.105 nan 8.370 nan 0.000 0.470 38 L N -0.210 120.946 121.223 -0.112 0.000 2.083 38 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 38 L C 2.223 179.127 176.870 0.057 0.000 1.083 38 L CA 0.450 55.292 54.840 0.004 0.000 0.752 38 L CB -0.318 41.732 42.059 -0.015 0.000 0.899 38 L HN 0.135 nan 8.230 nan 0.000 0.433 39 I N -0.334 120.228 120.570 -0.013 0.000 2.179 39 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 39 I C 2.738 178.882 176.117 0.044 0.000 1.088 39 I CA 1.329 62.629 61.300 -0.000 0.000 1.357 39 I CB -0.568 37.422 38.000 -0.018 0.000 1.051 39 I HN 0.153 nan 8.210 nan 0.000 0.409 40 R N 0.402 120.919 120.500 0.028 0.000 2.083 40 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 40 R C 2.229 178.556 176.300 0.045 0.000 1.137 40 R CA 1.877 58.004 56.100 0.045 0.000 0.951 40 R CB -0.295 30.038 30.300 0.056 0.000 0.851 40 R HN 0.217 nan 8.270 nan 0.000 0.434 41 V N 0.489 120.424 119.914 0.036 0.000 2.343 41 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 41 V C 2.237 178.304 176.094 -0.045 0.000 1.051 41 V CA 1.901 64.201 62.300 0.000 0.000 1.036 41 V CB -0.762 31.052 31.823 -0.014 0.000 0.654 41 V HN 0.481 nan 8.190 nan 0.000 0.451 42 H N 0.220 119.248 119.070 -0.069 0.000 2.457 42 H HA -0.077 4.479 4.556 -0.000 0.000 0.294 42 H C 2.340 177.637 175.328 -0.051 0.000 1.064 42 H CA 1.315 57.310 56.048 -0.088 0.000 1.330 42 H CB 0.178 29.859 29.762 -0.134 0.000 1.395 42 H HN 0.462 nan 8.280 nan 0.000 0.541 43 K N 0.458 120.898 120.400 0.067 0.000 2.097 43 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 43 K C 2.195 178.805 176.600 0.017 0.000 1.050 43 K CA 0.805 57.114 56.287 0.036 0.000 0.938 43 K CB 0.142 32.662 32.500 0.033 0.000 0.718 43 K HN 0.210 nan 8.250 nan 0.000 0.442 44 I N 0.798 121.374 120.570 0.010 0.000 2.252 44 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 44 I C 2.339 178.448 176.117 -0.014 0.000 1.102 44 I CA 1.132 62.437 61.300 0.009 0.000 1.385 44 I CB -0.221 37.788 38.000 0.015 0.000 1.064 44 I HN 0.113 nan 8.210 nan 0.000 0.414 45 R N 0.887 121.352 120.500 -0.058 0.000 2.096 45 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 45 R C 2.331 178.606 176.300 -0.043 0.000 1.127 45 R CA 1.476 57.526 56.100 -0.084 0.000 0.968 45 R CB -0.435 29.746 30.300 -0.198 0.000 0.861 45 R HN 0.356 nan 8.270 nan 0.000 0.440 46 A N 0.978 123.785 122.820 -0.023 0.000 2.168 46 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 46 A C 1.224 178.808 177.584 -0.000 0.000 1.152 46 A CA 0.956 52.990 52.037 -0.003 0.000 0.716 46 A CB -0.034 18.972 19.000 0.011 0.000 0.794 46 A HN 0.242 nan 8.150 nan 0.000 0.465 47 N N -0.206 118.494 118.700 0.001 0.000 2.204 47 N HA 0.157 4.897 4.740 -0.000 0.000 0.219 47 N C -0.100 175.417 175.510 0.011 0.000 1.151 47 N CA 0.657 53.711 53.050 0.005 0.000 0.867 47 N CB 1.108 39.600 38.487 0.009 0.000 1.043 47 N HN 0.415 nan 8.380 nan 0.000 0.516 48 V N -2.526 117.394 119.914 0.010 0.000 3.019 48 V HA 0.496 4.616 4.120 -0.000 0.000 0.317 48 V C 0.584 176.684 176.094 0.009 0.000 1.094 48 V CA -0.718 61.594 62.300 0.020 0.000 1.000 48 V CB 2.000 33.840 31.823 0.029 0.000 1.060 48 V HN -0.265 nan 8.190 nan 0.000 0.443 49 D N 1.471 121.878 120.400 0.013 0.000 2.234 49 D HA 0.289 4.929 4.640 -0.000 0.000 0.205 49 D C 0.775 177.075 176.300 -0.000 0.000 0.962 49 D CA 1.871 55.872 54.000 0.001 0.000 0.855 49 D CB 0.360 41.157 40.800 -0.005 0.000 0.951 49 D HN 0.997 nan 8.370 nan 0.000 0.500 50 G N -0.718 108.085 108.800 0.005 0.000 2.704 50 G HA2 0.630 4.590 3.960 -0.000 0.000 0.293 50 G HA3 0.630 4.590 3.960 -0.000 0.000 0.293 50 G C -0.959 173.940 174.900 -0.002 0.000 1.421 50 G CA -0.621 44.479 45.100 0.001 0.000 0.870 50 G HN -0.028 nan 8.290 nan 0.000 0.492 54 G N 2.122 110.938 108.800 0.027 0.000 2.476 54 G HA2 0.498 4.458 3.960 -0.000 0.000 0.286 54 G HA3 0.498 4.458 3.960 -0.000 0.000 0.286 54 G C 0.585 175.502 174.900 0.028 0.000 1.177 54 G CA 0.107 45.224 45.100 0.027 0.000 0.870 54 G HN 1.066 nan 8.290 nan 0.000 0.528 55 I N 1.734 122.319 120.570 0.025 0.000 2.264 55 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 55 I C 2.564 178.698 176.117 0.027 0.000 1.111 55 I CA 2.245 63.559 61.300 0.023 0.000 1.382 55 I CB -0.521 37.492 38.000 0.020 0.000 1.060 55 I HN 0.517 nan 8.210 nan 0.000 0.418 56 G N -0.969 107.850 108.800 0.031 0.000 2.469 56 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 56 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 56 G C 1.620 176.542 174.900 0.037 0.000 1.150 56 G CA 1.453 46.573 45.100 0.034 0.000 0.763 56 G HN 0.417 nan 8.290 nan 0.000 0.561 57 T N 0.379 114.958 114.554 0.042 0.000 2.821 57 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 57 T C 2.568 177.291 174.700 0.039 0.000 1.046 57 T CA 1.023 63.150 62.100 0.045 0.000 1.139 57 T CB -0.129 68.769 68.868 0.049 0.000 0.871 57 T HN 0.070 nan 8.240 nan 0.000 0.454 58 V N 1.515 121.449 119.914 0.033 0.000 2.295 58 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 58 V C 2.446 178.556 176.094 0.027 0.000 1.049 58 V CA 1.459 63.776 62.300 0.029 0.000 1.024 58 V CB -0.589 31.248 31.823 0.024 0.000 0.648 58 V HN 0.441 nan 8.190 nan 0.000 0.447 59 L N -0.603 120.635 121.223 0.025 0.000 2.083 59 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 59 L C 2.516 179.400 176.870 0.023 0.000 1.083 59 L CA 1.697 56.550 54.840 0.022 0.000 0.752 59 L CB -0.493 41.578 42.059 0.020 0.000 0.899 59 L HN 0.295 nan 8.230 nan 0.000 0.433 60 K N -0.823 119.594 120.400 0.028 0.000 2.211 60 K HA -0.039 4.280 4.320 -0.000 0.000 0.201 60 K C 0.870 177.489 176.600 0.032 0.000 1.052 60 K CA 0.827 57.131 56.287 0.030 0.000 0.973 60 K CB 0.206 32.727 32.500 0.035 0.000 0.766 60 K HN 0.213 nan 8.250 nan 0.000 0.466 61 D N -0.102 120.320 120.400 0.036 0.000 2.479 61 D HA -0.052 4.588 4.640 -0.000 0.000 0.216 61 D C -0.469 175.853 176.300 0.036 0.000 1.110 61 D CA 0.200 54.224 54.000 0.039 0.000 0.841 61 D CB 0.238 41.068 40.800 0.049 0.000 1.040 61 D HN -0.010 nan 8.370 nan 0.000 0.505 62 D N 1.307 121.726 120.400 0.032 0.000 2.735 62 D HA -0.123 4.517 4.640 -0.000 0.000 0.235 62 D C -2.335 173.986 176.300 0.035 0.000 1.175 62 D CA 0.196 54.213 54.000 0.029 0.000 0.683 62 D CB -0.177 40.636 40.800 0.022 0.000 1.008 62 D HN 0.173 nan 8.370 nan 0.000 0.416 63 P HA 0.151 nan 4.420 nan 0.000 0.276 63 P C 0.526 177.861 177.300 0.057 0.000 1.252 63 P CA -0.362 62.772 63.100 0.057 0.000 0.802 63 P CB 0.890 32.625 31.700 0.058 0.000 1.035 64 R N 0.177 120.726 120.500 0.082 0.000 2.156 64 R HA 0.240 4.580 4.340 -0.000 0.000 0.207 64 R C 0.549 176.898 176.300 0.081 0.000 1.040 64 R CA -0.050 56.099 56.100 0.082 0.000 1.013 64 R CB -0.416 29.947 30.300 0.106 0.000 0.931 64 R HN 0.415 nan 8.270 nan 0.000 0.465 65 L N 2.557 123.831 121.223 0.084 0.000 3.677 65 L HA -0.231 4.109 4.340 -0.000 0.000 0.464 65 L C -0.239 176.641 176.870 0.017 0.000 1.278 65 L CA 0.583 55.439 54.840 0.027 0.000 0.806 65 L CB -2.124 39.942 42.059 0.011 0.000 1.610 65 L HN 0.395 nan 8.230 nan 0.000 0.867 66 T N -4.272 110.320 114.554 0.063 0.000 2.831 66 T HA 0.760 5.110 4.350 -0.000 0.000 0.287 66 T C -0.077 174.632 174.700 0.015 0.000 1.070 66 T CA -0.866 61.275 62.100 0.068 0.000 1.010 66 T CB 2.407 71.368 68.868 0.154 0.000 1.264 66 T HN -0.076 nan 8.240 nan 0.000 0.532 67 V N 2.705 122.652 119.914 0.056 0.000 2.364 67 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 67 V C 0.427 176.631 176.094 0.183 0.000 1.036 67 V CA -0.226 62.141 62.300 0.111 0.000 0.880 67 V CB -0.046 31.818 31.823 0.069 0.000 0.991 67 V HN 1.213 nan 8.190 nan 0.000 0.460 68 H N 1.811 121.041 119.070 0.267 0.000 3.876 68 H HA 0.322 4.878 4.556 -0.000 0.000 0.262 68 H C 1.015 176.273 175.328 -0.117 0.000 1.158 68 H CA -0.298 55.778 56.048 0.046 0.000 1.170 68 H CB 0.032 29.826 29.762 0.054 0.000 1.528 68 H HN 0.391 nan 8.280 nan 0.000 0.689 69 K N 1.284 121.435 120.400 -0.415 0.000 2.404 69 K HA 0.248 4.568 4.320 -0.000 0.000 0.194 69 K C 0.228 176.733 176.600 -0.160 0.000 1.023 69 K CA 0.606 56.689 56.287 -0.339 0.000 1.094 69 K CB 0.645 32.734 32.500 -0.683 0.000 0.841 69 K HN 0.506 nan 8.250 nan 0.000 0.523 70 I N -3.352 117.169 120.570 -0.081 0.000 3.191 70 I HA 0.316 4.486 4.170 -0.000 0.000 0.313 70 I C -0.993 175.131 176.117 0.012 0.000 1.193 70 I CA -1.413 59.876 61.300 -0.019 0.000 0.968 70 I CB 1.710 39.712 38.000 0.003 0.000 1.262 70 I HN -0.309 nan 8.210 nan 0.000 0.456 71 K N 1.845 122.253 120.400 0.012 0.000 2.472 71 K HA 0.095 4.415 4.320 -0.000 0.000 0.280 71 K C 0.565 177.181 176.600 0.026 0.000 1.028 71 K CA 0.700 56.998 56.287 0.018 0.000 1.045 71 K CB 0.667 33.173 32.500 0.011 0.000 0.902 71 K HN 0.859 nan 8.250 nan 0.000 0.478 72 S N 3.067 118.786 115.700 0.032 0.000 2.566 72 S HA 0.008 4.478 4.470 -0.000 0.000 0.166 72 S C 0.524 175.138 174.600 0.023 0.000 0.811 72 S CA 0.761 58.981 58.200 0.035 0.000 0.940 72 S CB -0.209 63.021 63.200 0.049 0.000 0.768 72 S HN 0.887 nan 8.310 nan 0.000 0.534 73 D N 0.084 120.497 120.400 0.022 0.000 3.006 73 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 73 D C -0.035 176.273 176.300 0.013 0.000 1.075 73 D CA 1.128 55.137 54.000 0.015 0.000 1.000 73 D CB -0.461 40.345 40.800 0.011 0.000 1.097 73 D HN 0.529 nan 8.370 nan 0.000 0.426 74 R N -0.554 119.956 120.500 0.017 0.000 4.498 74 R HA 0.168 4.508 4.340 -0.000 0.000 0.244 74 R C -1.953 174.356 176.300 0.016 0.000 0.975 74 R CA -0.627 55.481 56.100 0.013 0.000 1.233 74 R CB 0.309 30.613 30.300 0.007 0.000 1.221 74 R HN 0.050 nan 8.270 nan 0.000 0.619 75 N N 3.594 122.303 118.700 0.015 0.000 2.284 75 N HA 0.489 5.228 4.740 -0.000 0.000 0.300 75 N C -2.402 173.111 175.510 0.005 0.000 1.047 75 N CA -1.261 51.797 53.050 0.014 0.000 0.821 75 N CB 2.094 40.596 38.487 0.024 0.000 1.337 75 N HN 0.350 nan 8.380 nan 0.000 0.482 76 P HA 0.120 nan 4.420 nan 0.000 0.272 76 P C -0.184 177.115 177.300 -0.002 0.000 1.230 76 P CA -0.319 62.778 63.100 -0.005 0.000 0.788 76 P CB 0.866 32.559 31.700 -0.010 0.000 0.949 77 V N 2.640 122.552 119.914 -0.003 0.000 2.740 77 V HA 0.033 4.153 4.120 -0.000 0.000 0.303 77 V C 1.114 177.208 176.094 -0.000 0.000 1.054 77 V CA 0.216 62.515 62.300 -0.001 0.000 1.106 77 V CB -0.462 31.360 31.823 -0.003 0.000 0.957 77 V HN 0.509 nan 8.190 nan 0.000 0.486 78 R N 4.636 125.138 120.500 0.003 0.000 2.346 78 R HA 0.709 5.048 4.340 -0.000 0.000 0.311 78 R C -1.033 175.270 176.300 0.004 0.000 0.983 78 R CA -0.319 55.783 56.100 0.004 0.000 0.880 78 R CB 1.064 31.369 30.300 0.009 0.000 1.100 78 R HN 0.579 nan 8.270 nan 0.000 0.453 79 I N 2.325 122.897 120.570 0.003 0.000 2.436 79 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 79 I C -0.763 175.356 176.117 0.005 0.000 1.010 79 I CA -0.981 60.321 61.300 0.003 0.000 1.098 79 I CB 2.155 40.156 38.000 0.001 0.000 1.266 79 I HN 0.231 nan 8.210 nan 0.000 0.434 80 V N 6.681 126.599 119.914 0.006 0.000 2.444 80 V HA 0.339 4.459 4.120 -0.000 0.000 0.294 80 V C -0.101 175.998 176.094 0.007 0.000 1.022 80 V CA -0.815 61.490 62.300 0.009 0.000 0.850 80 V CB 1.935 33.765 31.823 0.012 0.000 0.992 80 V HN 0.403 nan 8.190 nan 0.000 0.426 81 V N 3.918 123.836 119.914 0.007 0.000 2.389 81 V HA 0.367 4.487 4.120 -0.000 0.000 0.264 81 V C -0.202 175.898 176.094 0.011 0.000 1.049 81 V CA 0.008 62.312 62.300 0.006 0.000 0.932 81 V CB 1.093 32.918 31.823 0.003 0.000 1.011 81 V HN 0.967 nan 8.190 nan 0.000 0.475 82 D N 3.198 123.604 120.400 0.010 0.000 2.330 82 D HA 0.284 4.924 4.640 -0.000 0.000 0.249 82 D C 0.979 177.285 176.300 0.010 0.000 1.306 82 D CA -0.236 53.772 54.000 0.012 0.000 0.956 82 D CB 1.687 42.494 40.800 0.012 0.000 1.261 82 D HN 0.287 nan 8.370 nan 0.000 0.544 83 S N 2.458 118.165 115.700 0.012 0.000 2.372 83 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 83 S C 1.319 175.925 174.600 0.009 0.000 1.044 83 S CA 1.232 59.438 58.200 0.011 0.000 1.050 83 S CB 0.045 63.252 63.200 0.013 0.000 0.901 83 S HN 0.526 nan 8.310 nan 0.000 0.447 84 K N 0.712 121.118 120.400 0.010 0.000 2.397 84 K HA 0.351 4.671 4.320 -0.000 0.000 0.202 84 K C -0.153 176.452 176.600 0.008 0.000 1.022 84 K CA -0.151 56.142 56.287 0.009 0.000 1.141 84 K CB 0.259 32.764 32.500 0.009 0.000 0.857 84 K HN 0.126 nan 8.250 nan 0.000 0.514 85 L N 1.512 122.740 121.223 0.009 0.000 3.601 85 L HA -0.293 4.046 4.340 -0.000 0.000 0.469 85 L C 0.172 177.047 176.870 0.009 0.000 1.294 85 L CA 0.382 55.227 54.840 0.008 0.000 0.829 85 L CB -0.730 41.333 42.059 0.007 0.000 1.628 85 L HN 0.346 nan 8.230 nan 0.000 0.868 86 R N -0.412 120.094 120.500 0.010 0.000 2.317 86 R HA 0.141 4.481 4.340 -0.000 0.000 0.208 86 R C 0.689 176.996 176.300 0.011 0.000 0.914 86 R CA 0.017 56.123 56.100 0.010 0.000 1.060 86 R CB 0.562 30.869 30.300 0.011 0.000 1.015 86 R HN 0.281 nan 8.270 nan 0.000 0.498 87 V N 4.319 124.240 119.914 0.011 0.000 2.475 87 V HA 0.042 4.162 4.120 -0.000 0.000 0.292 87 V C -2.070 174.031 176.094 0.011 0.000 1.003 87 V CA -1.674 60.633 62.300 0.012 0.000 1.120 87 V CB 0.421 32.251 31.823 0.012 0.000 0.937 87 V HN 0.093 nan 8.190 nan 0.000 0.476 88 P HA 0.037 nan 4.420 nan 0.000 0.264 88 P C 1.069 178.375 177.300 0.009 0.000 1.193 88 P CA 0.117 63.222 63.100 0.010 0.000 0.763 88 P CB 0.772 32.478 31.700 0.010 0.000 0.810 89 L N 2.118 123.345 121.223 0.008 0.000 2.263 89 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 89 L C 1.755 178.630 176.870 0.007 0.000 1.111 89 L CA 1.504 56.348 54.840 0.007 0.000 0.773 89 L CB -0.759 41.303 42.059 0.006 0.000 0.906 89 L HN 0.517 nan 8.230 nan 0.000 0.439 90 N N -0.164 118.540 118.700 0.007 0.000 2.238 90 N HA 0.104 4.844 4.740 -0.000 0.000 0.222 90 N C 0.229 175.744 175.510 0.009 0.000 1.133 90 N CA 0.045 53.099 53.050 0.007 0.000 0.854 90 N CB 0.046 38.537 38.487 0.006 0.000 1.041 90 N HN 0.046 nan 8.380 nan 0.000 0.510 91 A N 1.034 123.861 122.820 0.011 0.000 2.462 91 A HA 0.237 4.557 4.320 -0.000 0.000 0.243 91 A C 1.254 178.846 177.584 0.014 0.000 1.076 91 A CA -0.469 51.576 52.037 0.013 0.000 0.773 91 A CB 0.487 19.495 19.000 0.015 0.000 1.010 91 A HN 0.309 nan 8.150 nan 0.000 0.493 92 R N 1.667 122.176 120.500 0.016 0.000 2.152 92 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 92 R C 1.615 177.928 176.300 0.021 0.000 1.117 92 R CA 1.228 57.338 56.100 0.017 0.000 0.981 92 R CB -0.352 29.958 30.300 0.018 0.000 0.870 92 R HN 0.589 nan 8.270 nan 0.000 0.451 93 V N 1.369 121.297 119.914 0.023 0.000 3.026 93 V HA -0.121 3.999 4.120 -0.000 0.000 0.265 93 V C 1.485 177.590 176.094 0.019 0.000 1.121 93 V CA 1.394 63.708 62.300 0.023 0.000 1.142 93 V CB -0.141 31.695 31.823 0.022 0.000 0.730 93 V HN 0.288 nan 8.190 nan 0.000 0.503 94 L N 0.570 121.803 121.223 0.016 0.000 2.640 94 L HA 0.207 4.547 4.340 -0.000 0.000 0.230 94 L C 1.087 177.965 176.870 0.012 0.000 1.123 94 L CA -0.232 54.615 54.840 0.013 0.000 0.900 94 L CB -0.517 41.549 42.059 0.011 0.000 1.146 94 L HN 0.509 nan 8.230 nan 0.000 0.484 95 N N 0.448 119.156 118.700 0.014 0.000 2.290 95 N HA -0.038 4.702 4.740 -0.000 0.000 0.269 95 N C 0.379 175.897 175.510 0.014 0.000 1.295 95 N CA -0.009 53.048 53.050 0.013 0.000 0.932 95 N CB 0.348 38.843 38.487 0.013 0.000 1.128 95 N HN -0.093 nan 8.380 nan 0.000 0.532 96 K N -1.297 119.110 120.400 0.013 0.000 2.446 96 K HA 0.095 4.415 4.320 -0.000 0.000 0.203 96 K C -0.205 176.404 176.600 0.016 0.000 1.027 96 K CA -0.081 56.213 56.287 0.012 0.000 1.166 96 K CB 0.160 32.666 32.500 0.010 0.000 0.869 96 K HN 0.434 nan 8.250 nan 0.000 0.504 97 D N 1.227 121.640 120.400 0.021 0.000 2.310 97 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 97 D C 0.487 176.803 176.300 0.027 0.000 0.965 97 D CA 0.632 54.649 54.000 0.028 0.000 0.879 97 D CB 0.338 41.163 40.800 0.041 0.000 0.921 97 D HN 0.276 nan 8.370 nan 0.000 0.510 98 A N -0.674 122.160 122.820 0.022 0.000 2.564 98 A HA 0.409 4.729 4.320 -0.000 0.000 0.291 98 A C -0.845 176.746 177.584 0.013 0.000 1.102 98 A CA -0.751 51.297 52.037 0.018 0.000 0.660 98 A CB 1.304 20.317 19.000 0.020 0.000 1.283 98 A HN -0.259 nan 8.150 nan 0.000 0.430 99 K N 0.773 121.178 120.400 0.009 0.000 2.237 99 K HA 0.637 4.957 4.320 -0.000 0.000 0.270 99 K C -0.637 175.967 176.600 0.007 0.000 1.015 99 K CA 0.369 56.660 56.287 0.006 0.000 0.949 99 K CB 0.940 33.441 32.500 0.002 0.000 0.976 99 K HN 0.719 nan 8.250 nan 0.000 0.472 100 T N 2.682 117.240 114.554 0.006 0.000 2.916 100 T HA 0.565 4.915 4.350 -0.000 0.000 0.298 100 T C -0.254 174.449 174.700 0.006 0.000 1.031 100 T CA -0.580 61.525 62.100 0.007 0.000 0.993 100 T CB 1.160 70.034 68.868 0.010 0.000 1.045 100 T HN 0.337 nan 8.240 nan 0.000 0.454 101 I N 3.393 123.966 120.570 0.005 0.000 2.466 101 I HA 0.455 4.625 4.170 -0.000 0.000 0.289 101 I C -0.873 175.247 176.117 0.006 0.000 1.026 101 I CA -1.030 60.273 61.300 0.005 0.000 1.078 101 I CB 1.768 39.770 38.000 0.004 0.000 1.249 101 I HN 0.366 nan 8.210 nan 0.000 0.429 102 I N 5.355 125.929 120.570 0.006 0.000 2.330 102 I HA 0.406 4.576 4.170 -0.000 0.000 0.289 102 I C 0.422 176.542 176.117 0.006 0.000 1.001 102 I CA -0.522 60.782 61.300 0.007 0.000 1.193 102 I CB 1.411 39.416 38.000 0.007 0.000 1.345 102 I HN 0.544 nan 8.210 nan 0.000 0.461 103 A N 5.069 127.892 122.820 0.005 0.000 2.252 103 A HA 0.641 4.961 4.320 -0.000 0.000 0.309 103 A C 0.228 177.815 177.584 0.005 0.000 1.285 103 A CA -0.221 51.819 52.037 0.004 0.000 0.900 103 A CB 0.708 19.709 19.000 0.002 0.000 1.157 103 A HN 0.720 nan 8.150 nan 0.000 0.536 104 T N 0.714 115.271 114.554 0.005 0.000 2.773 104 T HA 0.722 5.071 4.350 -0.000 0.000 0.278 104 T C 0.583 175.286 174.700 0.005 0.000 1.011 104 T CA 0.285 62.389 62.100 0.006 0.000 1.014 104 T CB 1.178 70.050 68.868 0.006 0.000 1.293 104 T HN 1.014 nan 8.240 nan 0.000 0.554 105 T N -0.424 114.133 114.554 0.006 0.000 2.824 105 T HA 0.431 4.781 4.350 -0.000 0.000 0.277 105 T C 0.844 175.547 174.700 0.005 0.000 0.975 105 T CA -0.429 61.674 62.100 0.005 0.000 0.966 105 T CB 0.641 69.513 68.868 0.006 0.000 1.054 105 T HN 0.671 nan 8.240 nan 0.000 0.533 106 E N 0.064 120.267 120.200 0.005 0.000 2.481 106 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 106 E C -0.151 176.451 176.600 0.004 0.000 1.047 106 E CA -0.023 56.380 56.400 0.004 0.000 0.867 106 E CB 0.076 29.779 29.700 0.004 0.000 0.858 106 E HN 0.594 nan 8.360 nan 0.000 0.513 107 D N 1.326 121.728 120.400 0.005 0.000 2.423 107 D HA 0.070 4.710 4.640 -0.000 0.000 0.238 107 D C 0.117 176.420 176.300 0.005 0.000 1.142 107 D CA 0.831 54.834 54.000 0.005 0.000 0.884 107 D CB 1.379 42.182 40.800 0.005 0.000 1.199 107 D HN -0.147 nan 8.370 nan 0.000 0.438 108 T N 1.359 115.916 114.554 0.004 0.000 2.843 108 T HA 0.507 4.857 4.350 -0.000 0.000 0.302 108 T C -0.669 174.033 174.700 0.004 0.000 1.232 108 T CA -0.988 61.114 62.100 0.004 0.000 1.009 108 T CB 1.985 70.856 68.868 0.004 0.000 1.254 108 T HN 0.595 nan 8.240 nan 0.000 0.504 109 N N 0.210 118.913 118.700 0.004 0.000 2.823 109 N HA 0.237 4.977 4.740 -0.000 0.000 0.251 109 N C 0.205 175.717 175.510 0.003 0.000 1.392 109 N CA -0.646 52.406 53.050 0.004 0.000 0.864 109 N CB 1.588 40.077 38.487 0.004 0.000 1.481 109 N HN 0.538 nan 8.380 nan 0.000 0.508 110 E N 0.655 120.857 120.200 0.003 0.000 2.097 110 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 110 E C 0.867 177.469 176.600 0.003 0.000 1.000 110 E CA 1.803 58.205 56.400 0.003 0.000 0.804 110 E CB 0.072 29.773 29.700 0.003 0.000 0.740 110 E HN 0.628 nan 8.360 nan 0.000 0.454 111 E N 0.586 120.788 120.200 0.003 0.000 2.106 111 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 111 E C 1.940 178.543 176.600 0.004 0.000 0.984 111 E CA 0.975 57.377 56.400 0.004 0.000 0.806 111 E CB 0.085 29.787 29.700 0.004 0.000 0.750 111 E HN 0.039 nan 8.360 nan 0.000 0.458 112 K N 0.509 120.911 120.400 0.004 0.000 2.057 112 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 112 K C 1.794 178.397 176.600 0.004 0.000 1.049 112 K CA 1.286 57.575 56.287 0.005 0.000 0.931 112 K CB 0.146 32.649 32.500 0.005 0.000 0.714 112 K HN -0.034 nan 8.250 nan 0.000 0.440 113 E N 1.019 121.222 120.200 0.004 0.000 2.110 113 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 113 E C 1.845 178.447 176.600 0.004 0.000 0.988 113 E CA 1.217 57.619 56.400 0.004 0.000 0.804 113 E CB 0.018 29.720 29.700 0.003 0.000 0.745 113 E HN 0.350 nan 8.360 nan 0.000 0.458 114 K N 0.616 121.018 120.400 0.004 0.000 2.057 114 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 114 K C 2.217 178.819 176.600 0.004 0.000 1.050 114 K CA 1.049 57.339 56.287 0.003 0.000 0.935 114 K CB -0.080 32.422 32.500 0.003 0.000 0.715 114 K HN -0.052 nan 8.250 nan 0.000 0.439 115 K N 1.360 121.762 120.400 0.004 0.000 2.097 115 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 115 K C 1.957 178.560 176.600 0.005 0.000 1.049 115 K CA 1.093 57.382 56.287 0.005 0.000 0.933 115 K CB -0.024 32.479 32.500 0.005 0.000 0.717 115 K HN 0.062 nan 8.250 nan 0.000 0.442 116 I N 1.073 121.646 120.570 0.005 0.000 2.286 116 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 116 I C 2.206 178.326 176.117 0.004 0.000 1.115 116 I CA 1.046 62.349 61.300 0.005 0.000 1.392 116 I CB -0.167 37.836 38.000 0.004 0.000 1.065 116 I HN 0.135 nan 8.210 nan 0.000 0.418 117 K N 0.810 121.212 120.400 0.004 0.000 2.057 117 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 117 K C 2.060 178.662 176.600 0.004 0.000 1.049 117 K CA 1.463 57.752 56.287 0.004 0.000 0.931 117 K CB -0.363 32.139 32.500 0.003 0.000 0.714 117 K HN 0.365 nan 8.250 nan 0.000 0.440 118 I N 1.202 121.775 120.570 0.004 0.000 2.226 118 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 118 I C 2.368 178.488 176.117 0.004 0.000 1.100 118 I CA 1.052 62.354 61.300 0.004 0.000 1.374 118 I CB -0.297 37.706 38.000 0.004 0.000 1.057 118 I HN 0.062 nan 8.210 nan 0.000 0.413 119 L N 0.281 121.507 121.223 0.005 0.000 2.046 119 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 119 L C 2.515 179.388 176.870 0.005 0.000 1.077 119 L CA 1.509 56.352 54.840 0.005 0.000 0.747 119 L CB -0.586 41.476 42.059 0.006 0.000 0.896 119 L HN 0.274 nan 8.230 nan 0.000 0.432 120 E N -0.446 119.757 120.200 0.004 0.000 2.106 120 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 120 E C 0.948 177.550 176.600 0.004 0.000 0.984 120 E CA 0.361 56.763 56.400 0.004 0.000 0.806 120 E CB -0.076 29.626 29.700 0.004 0.000 0.750 120 E HN 0.463 nan 8.360 nan 0.000 0.458 124 V N 1.247 121.164 119.914 0.005 0.000 2.481 124 V HA 0.484 4.604 4.120 -0.000 0.000 0.286 124 V C 0.171 176.268 176.094 0.005 0.000 1.042 124 V CA -0.650 61.653 62.300 0.005 0.000 0.928 124 V CB 1.836 33.663 31.823 0.006 0.000 0.986 124 V HN 0.368 nan 8.190 nan 0.000 0.462 125 E N 3.414 123.616 120.200 0.004 0.000 2.249 125 E HA 0.513 4.862 4.350 -0.000 0.000 0.280 125 E C -1.461 175.142 176.600 0.005 0.000 1.016 125 E CA -0.461 55.941 56.400 0.004 0.000 0.830 125 E CB 1.707 31.409 29.700 0.003 0.000 1.081 125 E HN 0.476 nan 8.360 nan 0.000 0.395 126 V N 5.241 125.158 119.914 0.005 0.000 2.409 126 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 126 V C -0.400 175.697 176.094 0.005 0.000 1.020 126 V CA -0.783 61.520 62.300 0.005 0.000 0.848 126 V CB 1.630 33.456 31.823 0.005 0.000 0.990 126 V HN 0.501 nan 8.190 nan 0.000 0.430 127 V N 5.882 125.799 119.914 0.005 0.000 2.370 127 V HA 0.406 4.526 4.120 -0.000 0.000 0.283 127 V C 0.108 176.205 176.094 0.005 0.000 1.023 127 V CA -0.846 61.457 62.300 0.006 0.000 0.857 127 V CB 1.739 33.566 31.823 0.006 0.000 0.985 127 V HN 0.789 nan 8.190 nan 0.000 0.443 128 K N 3.518 123.921 120.400 0.005 0.000 2.211 128 K HA 0.629 4.949 4.320 -0.000 0.000 0.275 128 K C -0.782 175.821 176.600 0.005 0.000 1.024 128 K CA -0.280 56.010 56.287 0.005 0.000 0.887 128 K CB 1.392 33.895 32.500 0.005 0.000 1.084 128 K HN 0.668 nan 8.250 nan 0.000 0.463 129 C N 2.873 122.175 119.300 0.004 0.000 2.982 129 C HA 0.642 5.102 4.460 -0.000 0.000 0.372 129 C C -0.184 174.807 174.990 0.001 0.000 1.061 129 C CA 0.482 59.501 59.018 0.003 0.000 1.309 129 C CB -0.532 27.209 27.740 0.002 0.000 1.766 129 C HN 1.098 nan 8.230 nan 0.000 0.504 130 G N 5.365 114.166 108.800 0.002 0.000 2.541 130 G HA2 0.176 4.136 3.960 -0.000 0.000 0.686 130 G HA3 0.176 4.136 3.960 -0.000 0.000 0.686 130 G C -1.707 173.195 174.900 0.003 0.000 1.286 130 G CA -1.001 44.100 45.100 0.002 0.000 0.894 130 G HN 0.817 nan 8.290 nan 0.000 0.575 131 R N -0.050 120.452 120.500 0.004 0.000 2.621 131 R HA 0.689 5.029 4.340 -0.000 0.000 0.292 131 R C 1.231 177.536 176.300 0.007 0.000 0.969 131 R CA 0.371 56.474 56.100 0.005 0.000 0.887 131 R CB 1.033 31.336 30.300 0.005 0.000 1.180 131 R HN 2.421 nan 8.270 nan 0.000 0.450 132 G N 2.804 111.609 108.800 0.008 0.000 3.548 132 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.224 132 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.224 132 G C -0.049 174.858 174.900 0.012 0.000 1.351 132 G CA 1.164 46.270 45.100 0.010 0.000 0.905 132 G HN 0.632 nan 8.290 nan 0.000 0.561 133 K N -0.590 119.817 120.400 0.012 0.000 2.480 133 K HA 0.767 5.087 4.320 -0.000 0.000 0.258 133 K C -0.471 176.134 176.600 0.008 0.000 0.990 133 K CA -0.915 55.380 56.287 0.013 0.000 0.857 133 K CB 2.447 34.959 32.500 0.020 0.000 1.384 133 K HN 0.320 nan 8.250 nan 0.000 0.446 134 V N 1.940 121.858 119.914 0.006 0.000 2.655 134 V HA -0.018 4.102 4.120 -0.000 0.000 0.300 134 V C -0.049 176.041 176.094 -0.006 0.000 1.044 134 V CA -0.007 62.293 62.300 0.000 0.000 1.095 134 V CB 0.837 32.660 31.823 -0.001 0.000 0.952 134 V HN 0.815 nan 8.190 nan 0.000 0.485 135 D N 4.431 124.826 120.400 -0.008 0.000 2.422 135 D HA 0.168 4.808 4.640 -0.000 0.000 0.227 135 D C 1.047 177.335 176.300 -0.020 0.000 1.190 135 D CA 0.009 54.001 54.000 -0.013 0.000 0.905 135 D CB 0.755 41.549 40.800 -0.009 0.000 1.034 135 D HN 0.459 nan 8.370 nan 0.000 0.507 136 L N 3.148 124.352 121.223 -0.032 0.000 2.079 136 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 136 L C 2.402 179.247 176.870 -0.040 0.000 1.081 136 L CA 1.072 55.887 54.840 -0.042 0.000 0.752 136 L CB -0.265 41.754 42.059 -0.066 0.000 0.896 136 L HN 0.328 nan 8.230 nan 0.000 0.433 137 K N 0.351 120.726 120.400 -0.041 0.000 2.026 137 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 137 K C 2.191 178.776 176.600 -0.025 0.000 1.048 137 K CA 1.446 57.710 56.287 -0.038 0.000 0.929 137 K CB -0.095 32.383 32.500 -0.037 0.000 0.713 137 K HN 0.263 nan 8.250 nan 0.000 0.439 138 K N 0.658 121.048 120.400 -0.018 0.000 2.097 138 K HA -0.114 4.205 4.320 -0.000 0.000 0.206 138 K C 1.228 177.828 176.600 -0.000 0.000 1.049 138 K CA 0.388 56.671 56.287 -0.008 0.000 0.933 138 K CB -0.295 32.202 32.500 -0.005 0.000 0.717 138 K HN -0.001 nan 8.250 nan 0.000 0.442 142 I N 1.923 122.530 120.570 0.061 0.000 2.163 142 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 142 I C 2.440 178.592 176.117 0.059 0.000 1.085 142 I CA 1.200 62.531 61.300 0.052 0.000 1.347 142 I CB -0.142 37.875 38.000 0.029 0.000 1.044 142 I HN -0.010 nan 8.210 nan 0.000 0.408 143 L N -0.836 120.424 121.223 0.063 0.000 2.093 143 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 143 L C 2.650 179.559 176.870 0.065 0.000 1.085 143 L CA 1.402 56.273 54.840 0.052 0.000 0.755 143 L CB -0.747 41.340 42.059 0.047 0.000 0.904 143 L HN 0.255 nan 8.230 nan 0.000 0.435 144 Y N 1.191 121.492 120.300 0.001 0.000 2.145 144 Y HA -0.282 4.267 4.550 -0.000 0.000 0.286 144 Y C 2.340 178.243 175.900 0.005 0.000 1.145 144 Y CA 1.714 59.817 58.100 0.006 0.000 1.148 144 Y CB -0.057 38.407 38.460 0.006 0.000 0.981 144 Y HN 0.199 nan 8.280 nan 0.000 0.507 145 D N 0.081 120.548 120.400 0.112 0.000 2.309 145 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 145 D C 1.485 177.762 176.300 -0.039 0.000 0.968 145 D CA 1.197 55.219 54.000 0.038 0.000 0.882 145 D CB -0.132 40.711 40.800 0.072 0.000 0.918 145 D HN 0.444 nan 8.370 nan 0.000 0.503 146 K N -0.629 119.744 120.400 -0.044 0.000 2.444 146 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 146 K C 1.157 177.705 176.600 -0.087 0.000 1.024 146 K CA 0.431 56.690 56.287 -0.048 0.000 1.077 146 K CB 0.738 33.224 32.500 -0.024 0.000 0.833 146 K HN 0.113 nan 8.250 nan 0.000 0.517 147 G N 1.615 110.316 108.800 -0.164 0.000 2.176 147 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 147 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 147 G C 0.111 174.909 174.900 -0.170 0.000 0.986 147 G CA -0.409 44.576 45.100 -0.192 0.000 0.643 147 G HN 0.224 nan 8.290 nan 0.000 0.522 148 I N 1.733 122.223 120.570 -0.132 0.000 2.294 148 I HA 0.222 4.392 4.170 -0.000 0.000 0.295 148 I C 1.477 177.561 176.117 -0.055 0.000 1.098 148 I CA 0.043 61.304 61.300 -0.065 0.000 1.277 148 I CB 0.742 38.731 38.000 -0.019 0.000 1.434 148 I HN 0.293 nan 8.210 nan 0.000 0.498 149 K N 3.138 123.513 120.400 -0.042 0.000 2.353 149 K HA 0.194 4.514 4.320 -0.000 0.000 0.195 149 K C 0.265 176.944 176.600 0.131 0.000 1.031 149 K CA -0.105 56.211 56.287 0.048 0.000 1.079 149 K CB 0.362 32.865 32.500 0.005 0.000 0.857 149 K HN 0.517 nan 8.250 nan 0.000 0.535 150 S N 0.886 116.643 115.700 0.094 0.000 2.571 150 S HA 0.640 5.110 4.470 -0.000 0.000 0.284 150 S C -0.674 173.977 174.600 0.085 0.000 1.128 150 S CA -0.886 57.395 58.200 0.135 0.000 0.970 150 S CB 1.283 64.554 63.200 0.117 0.000 1.039 150 S HN 0.184 nan 8.310 nan 0.000 0.485 151 I N 2.750 123.368 120.570 0.080 0.000 2.569 151 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 151 I C -1.396 174.734 176.117 0.022 0.000 1.088 151 I CA -0.974 60.347 61.300 0.034 0.000 1.047 151 I CB 2.172 40.180 38.000 0.013 0.000 1.237 151 I HN 0.638 nan 8.210 nan 0.000 0.421 152 L N 7.466 128.696 121.223 0.012 0.000 2.255 152 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 152 L C -0.949 175.917 176.870 -0.007 0.000 1.046 152 L CA -0.267 54.577 54.840 0.007 0.000 0.816 152 L CB 1.092 43.150 42.059 -0.002 0.000 1.197 152 L HN 0.519 nan 8.230 nan 0.000 0.427 153 L N 4.961 126.175 121.223 -0.014 0.000 2.260 153 L HA 0.390 4.730 4.340 -0.000 0.000 0.289 153 L C 0.667 177.545 176.870 0.013 0.000 1.057 153 L CA 0.715 55.544 54.840 -0.019 0.000 0.811 153 L CB 0.656 42.677 42.059 -0.064 0.000 1.184 153 L HN 0.768 nan 8.230 nan 0.000 0.429 154 E N 3.987 124.199 120.200 0.019 0.000 2.481 154 E HA 0.298 4.648 4.350 -0.000 0.000 0.198 154 E C 0.905 177.546 176.600 0.068 0.000 1.027 154 E CA 0.350 56.773 56.400 0.038 0.000 0.900 154 E CB 0.348 30.058 29.700 0.018 0.000 0.993 154 E HN 1.032 nan 8.360 nan 0.000 0.482 155 G N 0.851 109.691 108.800 0.066 0.000 2.488 155 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 155 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 155 G C 0.435 175.376 174.900 0.069 0.000 1.209 155 G CA -0.596 44.557 45.100 0.089 0.000 0.929 155 G HN 0.404 nan 8.290 nan 0.000 0.578 156 G N -1.073 107.777 108.800 0.084 0.000 2.783 156 G HA2 0.572 4.532 3.960 -0.000 0.000 0.182 156 G HA3 0.572 4.532 3.960 -0.000 0.000 0.182 156 G C 1.735 176.719 174.900 0.140 0.000 1.516 156 G CA 1.273 46.444 45.100 0.119 0.000 1.079 156 G HN 1.980 nan 8.290 nan 0.000 0.573 157 G N -0.694 108.197 108.800 0.150 0.000 2.606 157 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.221 157 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.221 157 G C 1.721 176.706 174.900 0.142 0.000 1.152 157 G CA 2.169 47.358 45.100 0.148 0.000 0.765 157 G HN 0.555 nan 8.290 nan 0.000 0.595 158 T N 0.552 115.176 114.554 0.117 0.000 2.812 158 T HA 0.083 4.433 4.350 -0.000 0.000 0.264 158 T C 2.259 177.051 174.700 0.154 0.000 1.042 158 T CA 0.720 62.901 62.100 0.135 0.000 1.140 158 T CB -0.128 68.793 68.868 0.089 0.000 0.870 158 T HN 0.144 nan 8.240 nan 0.000 0.445 159 L N 1.203 122.486 121.223 0.099 0.000 2.093 159 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 159 L C 2.256 179.145 176.870 0.032 0.000 1.085 159 L CA 1.267 56.140 54.840 0.054 0.000 0.755 159 L CB -0.395 41.683 42.059 0.031 0.000 0.904 159 L HN 0.204 nan 8.230 nan 0.000 0.435 160 N N -0.093 118.653 118.700 0.077 0.000 2.104 160 N HA -0.285 4.455 4.740 -0.000 0.000 0.190 160 N C 1.464 177.049 175.510 0.124 0.000 1.024 160 N CA 1.667 54.753 53.050 0.060 0.000 0.853 160 N CB -0.550 38.038 38.487 0.167 0.000 1.008 160 N HN 0.595 nan 8.380 nan 0.000 0.424 161 W N 2.693 124.015 121.300 0.036 0.000 2.335 161 W HA -0.065 4.596 4.660 0.001 0.000 0.311 161 W C 0.971 177.483 176.519 -0.012 0.000 1.213 161 W CA 1.239 58.584 57.345 -0.000 0.000 1.274 161 W CB -0.795 28.617 29.460 -0.080 0.000 1.148 161 W HN -0.097 nan 8.180 nan 0.000 0.498 165 K N 1.120 121.255 120.400 -0.443 0.000 2.103 165 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 165 K C 0.999 177.487 176.600 -0.187 0.000 1.048 165 K CA 1.816 57.777 56.287 -0.543 0.000 0.930 165 K CB 0.046 31.863 32.500 -1.139 0.000 0.716 165 K HN 0.117 nan 8.250 nan 0.000 0.444 166 E N -0.343 119.744 120.200 -0.189 0.000 2.476 166 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 166 E C 0.529 177.087 176.600 -0.071 0.000 1.064 166 E CA 0.606 56.940 56.400 -0.109 0.000 0.866 166 E CB 0.434 30.063 29.700 -0.118 0.000 0.952 166 E HN 0.557 nan 8.360 nan 0.000 0.492 167 G N 1.934 110.709 108.800 -0.042 0.000 2.323 167 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.292 167 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.292 167 G C 0.692 175.554 174.900 -0.063 0.000 1.040 167 G CA 0.490 45.580 45.100 -0.017 0.000 0.942 167 G HN 0.362 nan 8.290 nan 0.000 0.506 168 L N -1.042 120.109 121.223 -0.119 0.000 2.607 168 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 168 L C 0.952 177.704 176.870 -0.197 0.000 1.123 168 L CA -0.105 54.649 54.840 -0.143 0.000 0.890 168 L CB 0.376 42.347 42.059 -0.146 0.000 1.103 168 L HN 0.166 nan 8.230 nan 0.000 0.468 169 V N 0.513 120.284 119.914 -0.238 0.000 2.432 169 V HA 0.090 4.210 4.120 -0.000 0.000 0.275 169 V C 0.576 176.567 176.094 -0.172 0.000 1.043 169 V CA -0.239 61.890 62.300 -0.284 0.000 0.925 169 V CB 1.585 33.096 31.823 -0.522 0.000 0.985 169 V HN 0.169 nan 8.190 nan 0.000 0.466 170 D N 2.951 123.184 120.400 -0.279 0.000 2.269 170 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 170 D C 0.685 176.913 176.300 -0.120 0.000 0.962 170 D CA 0.749 54.572 54.000 -0.295 0.000 0.884 170 D CB 0.871 41.185 40.800 -0.809 0.000 1.023 170 D HN 0.855 nan 8.370 nan 0.000 0.484 171 E N -0.221 119.918 120.200 -0.103 0.000 2.429 171 E HA 0.559 4.909 4.350 -0.000 0.000 0.276 171 E C -1.421 175.272 176.600 0.154 0.000 0.953 171 E CA -0.886 55.571 56.400 0.095 0.000 0.787 171 E CB 2.529 32.331 29.700 0.169 0.000 1.307 171 E HN -0.269 nan 8.360 nan 0.000 0.458 172 V N 1.146 121.216 119.914 0.260 0.000 2.760 172 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 172 V C -0.974 175.305 176.094 0.308 0.000 1.077 172 V CA -0.575 61.913 62.300 0.314 0.000 0.910 172 V CB 1.983 34.062 31.823 0.426 0.000 1.008 172 V HN 0.829 nan 8.190 nan 0.000 0.424 173 S N 3.109 118.939 115.700 0.218 0.000 2.594 173 S HA 0.871 5.341 4.470 -0.000 0.000 0.296 173 S C -1.172 173.487 174.600 0.099 0.000 1.124 173 S CA -0.698 57.596 58.200 0.156 0.000 1.011 173 S CB 1.789 65.059 63.200 0.117 0.000 1.016 173 S HN 0.463 nan 8.310 nan 0.000 0.485 174 V N 3.835 123.800 119.914 0.084 0.000 2.588 174 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 174 V C -1.422 174.678 176.094 0.010 0.000 1.042 174 V CA -0.787 61.510 62.300 -0.004 0.000 0.877 174 V CB 1.728 33.530 31.823 -0.034 0.000 0.996 174 V HN 0.943 nan 8.190 nan 0.000 0.425 175 Y N 5.834 126.079 120.300 -0.092 0.000 2.335 175 Y HA 0.679 5.228 4.550 -0.001 0.000 0.339 175 Y C -0.368 175.480 175.900 -0.086 0.000 0.987 175 Y CA -0.847 57.203 58.100 -0.084 0.000 1.140 175 Y CB 1.133 39.558 38.460 -0.058 0.000 1.173 175 Y HN 0.547 nan 8.280 nan 0.000 0.486 176 I N 6.834 126.953 120.570 -0.752 0.000 2.330 176 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 176 I C 0.004 175.668 176.117 -0.755 0.000 1.001 176 I CA -0.818 60.142 61.300 -0.566 0.000 1.193 176 I CB 1.118 38.924 38.000 -0.324 0.000 1.345 176 I HN 0.803 nan 8.210 nan 0.000 0.461 177 A N 9.080 131.600 122.820 -0.502 0.000 2.340 177 A HA 0.489 4.809 4.320 -0.000 0.000 0.268 177 A C -2.050 175.423 177.584 -0.185 0.000 1.100 177 A CA -1.330 50.540 52.037 -0.278 0.000 0.803 177 A CB -0.090 18.879 19.000 -0.053 0.000 1.043 177 A HN 0.549 nan 8.150 nan 0.000 0.488 178 P HA 0.139 nan 4.420 nan 0.000 0.225 178 P C -0.898 176.382 177.300 -0.034 0.000 1.768 178 P CA 0.288 63.349 63.100 -0.065 0.000 0.943 178 P CB -0.820 30.864 31.700 -0.027 0.000 1.936 179 K N 0.296 120.657 120.400 -0.065 0.000 2.555 179 K HA 0.654 4.974 4.320 -0.000 0.000 0.279 179 K C -1.378 175.178 176.600 -0.073 0.000 0.986 179 K CA -1.201 55.073 56.287 -0.022 0.000 0.880 179 K CB 1.608 34.141 32.500 0.054 0.000 1.474 179 K HN -0.098 nan 8.250 nan 0.000 0.433 180 I N 1.995 122.584 120.570 0.033 0.000 2.466 180 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 180 I C 0.099 176.381 176.117 0.274 0.000 1.026 180 I CA -0.710 60.617 61.300 0.046 0.000 1.078 180 I CB 1.539 39.563 38.000 0.040 0.000 1.249 180 I HN 0.687 nan 8.210 nan 0.000 0.429 181 F N 3.032 122.986 119.950 0.007 0.000 2.383 181 F HA 0.286 4.814 4.527 0.001 0.000 0.287 181 F C 1.653 177.457 175.800 0.007 0.000 1.069 181 F CA 0.456 58.462 58.000 0.010 0.000 1.402 181 F CB 0.333 39.342 39.000 0.014 0.000 1.116 181 F HN 0.683 nan 8.300 nan 0.000 0.549 182 G N 0.376 109.303 108.800 0.212 0.000 2.782 182 G HA2 0.172 4.132 3.960 -0.000 0.000 0.228 182 G HA3 0.172 4.132 3.960 -0.000 0.000 0.228 182 G C -0.067 174.896 174.900 0.106 0.000 1.372 182 G CA -0.470 44.698 45.100 0.114 0.000 0.862 182 G HN 1.190 nan 8.290 nan 0.000 0.547 183 G N -1.048 107.789 108.800 0.061 0.000 3.383 183 G HA2 0.324 4.284 3.960 -0.000 0.000 0.685 183 G HA3 0.324 4.284 3.960 -0.000 0.000 0.685 183 G C 0.596 175.518 174.900 0.037 0.000 1.104 183 G CA 0.660 45.788 45.100 0.047 0.000 0.957 183 G HN 2.039 nan 8.290 nan 0.000 0.461 184 K N 0.653 121.065 120.400 0.020 0.000 2.442 184 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 184 K C 1.404 178.008 176.600 0.007 0.000 1.042 184 K CA 1.568 57.861 56.287 0.009 0.000 0.958 184 K CB 0.362 32.861 32.500 -0.001 0.000 0.766 184 K HN 0.371 nan 8.250 nan 0.000 0.474 185 E N 0.795 121.003 120.200 0.013 0.000 2.476 185 E HA 0.232 4.582 4.350 -0.000 0.000 0.199 185 E C -0.232 176.384 176.600 0.027 0.000 1.021 185 E CA -0.043 56.364 56.400 0.012 0.000 0.907 185 E CB 0.574 30.279 29.700 0.007 0.000 0.974 185 E HN 0.445 nan 8.360 nan 0.000 0.489 186 A N 1.857 124.704 122.820 0.046 0.000 2.462 186 A HA 0.348 4.668 4.320 -0.000 0.000 0.243 186 A C -2.278 175.349 177.584 0.072 0.000 1.076 186 A CA -1.094 50.989 52.037 0.076 0.000 0.773 186 A CB -0.179 18.895 19.000 0.124 0.000 1.010 186 A HN -0.026 nan 8.150 nan 0.000 0.493 187 P HA 0.270 nan 4.420 nan 0.000 0.271 187 P C 0.097 177.453 177.300 0.093 0.000 1.216 187 P CA 0.114 63.263 63.100 0.080 0.000 0.771 187 P CB 0.917 32.672 31.700 0.091 0.000 0.864 188 T N -0.789 113.817 114.554 0.087 0.000 2.940 188 T HA 0.256 4.606 4.350 -0.000 0.000 0.288 188 T C 0.869 175.676 174.700 0.180 0.000 1.045 188 T CA -0.599 61.564 62.100 0.106 0.000 1.018 188 T CB 0.531 69.440 68.868 0.068 0.000 1.151 188 T HN 0.438 nan 8.240 nan 0.000 0.529 189 Y N 1.102 121.426 120.300 0.041 0.000 2.102 189 Y HA 0.007 4.557 4.550 -0.000 0.000 0.280 189 Y C 0.155 176.123 175.900 0.114 0.000 1.178 189 Y CA 0.840 58.982 58.100 0.071 0.000 1.146 189 Y CB 0.101 38.592 38.460 0.052 0.000 0.968 189 Y HN 0.385 nan 8.280 nan 0.000 0.504 190 V N 2.029 121.959 119.914 0.026 0.000 2.524 190 V HA 0.217 4.337 4.120 -0.000 0.000 0.297 190 V C -0.900 175.201 176.094 0.012 0.000 1.035 190 V CA -0.939 61.348 62.300 -0.022 0.000 0.867 190 V CB 1.580 33.305 31.823 -0.164 0.000 1.004 190 V HN 0.200 nan 8.190 nan 0.000 0.426 191 D N 2.287 122.711 120.400 0.040 0.000 3.387 191 D HA 0.579 5.219 4.640 -0.000 0.000 0.216 191 D C 1.033 177.191 176.300 -0.237 0.000 1.147 191 D CA 0.937 54.895 54.000 -0.070 0.000 1.258 191 D CB 0.287 41.068 40.800 -0.032 0.000 0.945 191 D HN 0.858 nan 8.370 nan 0.000 0.225 192 G N 0.833 109.483 108.800 -0.250 0.000 2.601 192 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.261 192 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.261 192 G C 0.839 175.191 174.900 -0.914 0.000 1.289 192 G CA 0.461 45.226 45.100 -0.559 0.000 0.920 192 G HN 0.350 nan 8.290 nan 0.000 0.571 193 E N 1.066 120.449 120.200 -1.360 0.000 2.031 193 E HA 0.182 4.532 4.350 -0.000 0.000 0.193 193 E C 1.604 177.533 176.600 -1.118 0.000 0.994 193 E CA 2.058 57.873 56.400 -0.976 0.000 0.800 193 E CB -0.669 28.665 29.700 -0.610 0.000 0.752 193 E HN 2.179 nan 8.360 nan 0.000 0.447 194 G N 0.213 107.740 108.800 -2.121 0.000 2.692 194 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 194 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 194 G C -0.603 173.934 174.900 -0.604 0.000 1.243 194 G CA -0.433 43.917 45.100 -1.250 0.000 0.782 194 G HN 0.103 nan 8.290 nan 0.000 0.625 195 F N 1.197 121.178 119.950 0.051 0.000 2.429 195 F HA 0.391 4.918 4.527 -0.000 0.000 0.348 195 F C 1.923 177.736 175.800 0.021 0.000 1.109 195 F CA -0.160 57.923 58.000 0.140 0.000 1.232 195 F CB 1.394 40.479 39.000 0.143 0.000 1.157 195 F HN 0.528 nan 8.300 nan 0.000 0.564 196 K N 0.214 120.748 120.400 0.222 0.000 2.155 196 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 196 K C 0.615 177.266 176.600 0.084 0.000 1.052 196 K CA 1.157 57.506 56.287 0.103 0.000 0.948 196 K CB -0.010 32.537 32.500 0.079 0.000 0.728 196 K HN 0.749 nan 8.250 nan 0.000 0.448 197 T N -3.738 110.875 114.554 0.099 0.000 2.901 197 T HA 0.251 4.601 4.350 -0.000 0.000 0.293 197 T C 1.046 175.758 174.700 0.019 0.000 1.084 197 T CA -0.987 61.139 62.100 0.044 0.000 1.008 197 T CB 1.790 70.671 68.868 0.022 0.000 1.170 197 T HN -0.234 nan 8.240 nan 0.000 0.509 198 V N 1.170 121.079 119.914 -0.009 0.000 2.490 198 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 198 V C 2.312 178.358 176.094 -0.079 0.000 1.061 198 V CA 1.889 64.165 62.300 -0.040 0.000 1.064 198 V CB -0.764 31.038 31.823 -0.034 0.000 0.670 198 V HN 0.890 nan 8.190 nan 0.000 0.461 199 D N 0.866 121.229 120.400 -0.061 0.000 2.144 199 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 199 D C 1.928 178.153 176.300 -0.125 0.000 0.984 199 D CA 1.711 55.666 54.000 -0.075 0.000 0.834 199 D CB -0.054 40.720 40.800 -0.044 0.000 0.955 199 D HN 0.756 nan 8.370 nan 0.000 0.465 200 E N 0.721 120.833 120.200 -0.146 0.000 2.474 200 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 200 E C 1.120 177.291 176.600 -0.715 0.000 1.039 200 E CA -0.229 56.015 56.400 -0.259 0.000 0.881 200 E CB -0.209 29.442 29.700 -0.081 0.000 0.970 200 E HN 0.228 nan 8.360 nan 0.000 0.486 201 C N 0.170 119.104 119.300 -0.609 0.000 2.563 201 C HA 0.460 4.920 4.460 -0.000 0.000 0.358 201 C C 0.894 175.476 174.990 -0.680 0.000 1.336 201 C CA -1.015 57.486 59.018 -0.860 0.000 2.454 201 C CB 0.631 28.219 27.740 -0.254 0.000 2.448 201 C HN 0.103 nan 8.230 nan 0.000 0.670 202 V N 3.162 122.763 119.914 -0.522 0.000 2.555 202 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 202 V C 0.312 176.276 176.094 -0.218 0.000 1.044 202 V CA 0.484 62.608 62.300 -0.294 0.000 1.026 202 V CB 0.515 32.198 31.823 -0.233 0.000 0.981 202 V HN 0.873 nan 8.190 nan 0.000 0.480 203 K N 4.778 125.089 120.400 -0.149 0.000 2.138 203 K HA 0.781 5.101 4.320 -0.000 0.000 0.263 203 K C -0.784 175.782 176.600 -0.057 0.000 0.965 203 K CA -0.176 56.049 56.287 -0.102 0.000 0.868 203 K CB 1.393 33.850 32.500 -0.072 0.000 1.083 203 K HN 0.516 nan 8.250 nan 0.000 0.443 204 L N 0.448 121.642 121.223 -0.047 0.000 2.277 204 L HA 0.575 4.915 4.340 -0.000 0.000 0.254 204 L C -0.659 176.301 176.870 0.151 0.000 1.044 204 L CA -0.974 53.886 54.840 0.035 0.000 0.842 204 L CB 2.061 44.049 42.059 -0.119 0.000 1.422 204 L HN 0.535 nan 8.230 nan 0.000 0.422 205 E N 1.299 121.671 120.200 0.288 0.000 2.244 205 E HA 0.290 4.640 4.350 -0.000 0.000 0.260 205 E C -1.386 175.418 176.600 0.341 0.000 0.884 205 E CA -0.606 55.951 56.400 0.262 0.000 0.777 205 E CB 1.979 31.773 29.700 0.156 0.000 1.197 205 E HN 0.521 nan 8.360 nan 0.000 0.416 206 L N 5.760 127.149 121.223 0.277 0.000 2.565 206 L HA 0.070 4.410 4.340 -0.000 0.000 0.275 206 L C 0.733 177.581 176.870 -0.036 0.000 1.137 206 L CA 0.120 54.906 54.840 -0.090 0.000 0.915 206 L CB 0.231 42.272 42.059 -0.029 0.000 1.232 206 L HN 0.575 nan 8.230 nan 0.000 0.473 207 K N 2.927 123.277 120.400 -0.083 0.000 2.242 207 K HA 0.133 4.453 4.320 -0.000 0.000 0.200 207 K C 0.300 176.890 176.600 -0.017 0.000 1.050 207 K CA 0.397 56.680 56.287 -0.007 0.000 0.981 207 K CB 0.041 32.556 32.500 0.024 0.000 0.795 207 K HN 0.576 nan 8.250 nan 0.000 0.477 208 N N -0.858 117.817 118.700 -0.042 0.000 2.823 208 N HA 0.366 5.106 4.740 -0.000 0.000 0.251 208 N C -1.900 173.633 175.510 0.039 0.000 1.392 208 N CA -0.796 52.225 53.050 -0.048 0.000 0.864 208 N CB 1.191 39.673 38.487 -0.008 0.000 1.481 208 N HN -0.092 nan 8.380 nan 0.000 0.508 209 F N -0.517 119.431 119.950 -0.004 0.000 2.725 209 F HA 0.713 5.240 4.527 0.000 0.000 0.309 209 F C -1.989 173.851 175.800 0.067 0.000 1.132 209 F CA -1.074 56.864 58.000 -0.103 0.000 0.957 209 F CB 0.660 39.572 39.000 -0.146 0.000 1.286 209 F HN 0.481 nan 8.300 nan 0.000 0.440 210 Y N -0.306 120.092 120.300 0.164 0.000 2.638 210 Y HA 0.599 5.150 4.550 0.000 0.000 0.334 210 Y C -1.269 174.699 175.900 0.114 0.000 1.182 210 Y CA -2.117 56.038 58.100 0.092 0.000 1.102 210 Y CB 0.933 39.384 38.460 -0.016 0.000 1.343 210 Y HN 0.954 nan 8.280 nan 0.000 0.463 211 R N 2.145 122.794 120.500 0.249 0.000 2.641 211 R HA 0.667 5.007 4.340 -0.000 0.000 0.269 211 R C -1.532 174.929 176.300 0.267 0.000 1.074 211 R CA -0.661 55.540 56.100 0.169 0.000 1.133 211 R CB 1.259 31.637 30.300 0.128 0.000 1.029 211 R HN 0.774 nan 8.270 nan 0.000 0.488 212 L N 1.379 122.738 121.223 0.226 0.000 2.482 212 L HA 0.424 4.764 4.340 -0.000 0.000 0.269 212 L C 0.263 177.277 176.870 0.240 0.000 0.967 212 L CA 0.923 55.922 54.840 0.265 0.000 0.851 212 L CB 1.614 43.858 42.059 0.309 0.000 1.242 212 L HN 1.074 nan 8.230 nan 0.000 0.404 213 G N 4.142 113.036 108.800 0.158 0.000 2.566 213 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.280 213 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.280 213 G C 0.499 175.478 174.900 0.133 0.000 1.225 213 G CA 0.577 45.754 45.100 0.130 0.000 0.966 213 G HN 1.053 nan 8.290 nan 0.000 0.560 214 E N 0.755 121.038 120.200 0.138 0.000 2.481 214 E HA 0.375 4.725 4.350 -0.000 0.000 0.195 214 E C 1.332 177.977 176.600 0.076 0.000 1.047 214 E CA 0.733 57.192 56.400 0.097 0.000 0.867 214 E CB 0.101 29.851 29.700 0.084 0.000 0.858 214 E HN 0.904 nan 8.360 nan 0.000 0.513 215 G N 1.163 110.037 108.800 0.123 0.000 2.890 215 G HA2 0.622 4.581 3.960 -0.000 0.000 0.189 215 G HA3 0.622 4.581 3.960 -0.000 0.000 0.189 215 G C -0.979 173.877 174.900 -0.074 0.000 1.342 215 G CA -0.747 44.306 45.100 -0.078 0.000 1.026 215 G HN 0.187 nan 8.290 nan 0.000 0.579 216 I N -1.148 119.262 120.570 -0.267 0.000 2.827 216 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 216 I C -1.369 174.607 176.117 -0.236 0.000 1.235 216 I CA -0.847 60.353 61.300 -0.166 0.000 1.021 216 I CB 2.319 40.245 38.000 -0.124 0.000 1.259 216 I HN 0.282 nan 8.210 nan 0.000 0.427 217 V N 7.230 126.974 119.914 -0.283 0.000 2.435 217 V HA 0.502 4.622 4.120 -0.000 0.000 0.290 217 V C -0.307 175.614 176.094 -0.288 0.000 1.030 217 V CA -0.508 61.603 62.300 -0.315 0.000 0.881 217 V CB 1.609 33.084 31.823 -0.580 0.000 0.983 217 V HN 0.460 nan 8.190 nan 0.000 0.445 218 L N 4.619 125.759 121.223 -0.139 0.000 2.362 218 L HA 0.645 4.985 4.340 -0.000 0.000 0.275 218 L C -0.327 176.460 176.870 -0.138 0.000 0.998 218 L CA -0.505 54.251 54.840 -0.139 0.000 0.820 218 L CB 2.093 44.130 42.059 -0.035 0.000 1.270 218 L HN 0.603 nan 8.230 nan 0.000 0.415 219 E N 3.003 123.045 120.200 -0.263 0.000 2.176 219 E HA 0.587 4.937 4.350 -0.000 0.000 0.267 219 E C -1.516 174.902 176.600 -0.304 0.000 0.893 219 E CA -0.432 55.895 56.400 -0.121 0.000 0.761 219 E CB 2.177 31.879 29.700 0.003 0.000 1.133 219 E HN 0.250 nan 8.360 nan 0.000 0.409 220 F N 1.295 121.312 119.950 0.113 0.000 2.593 220 F HA 0.474 5.001 4.527 -0.001 0.000 0.320 220 F C 0.287 176.155 175.800 0.114 0.000 1.060 220 F CA -1.034 57.032 58.000 0.110 0.000 0.940 220 F CB 1.533 40.598 39.000 0.108 0.000 1.268 220 F HN 0.028 nan 8.300 nan 0.000 0.475 221 K N 1.443 122.035 120.400 0.320 0.000 2.270 221 K HA 0.564 4.884 4.320 -0.000 0.000 0.255 221 K C -1.390 175.328 176.600 0.197 0.000 0.936 221 K CA -0.547 55.870 56.287 0.217 0.000 0.809 221 K CB 2.077 34.677 32.500 0.166 0.000 1.131 221 K HN 0.459 nan 8.250 nan 0.000 0.427 222 V N 4.845 124.849 119.914 0.151 0.000 2.461 222 V HA 0.193 4.313 4.120 -0.000 0.000 0.275 222 V C 0.373 176.514 176.094 0.078 0.000 1.047 222 V CA -0.430 61.940 62.300 0.116 0.000 0.955 222 V CB 0.830 32.725 31.823 0.120 0.000 0.988 222 V HN 0.528 nan 8.190 nan 0.000 0.471 223 K N 4.852 125.285 120.400 0.055 0.000 2.219 223 K HA 0.411 4.731 4.320 -0.000 0.000 0.280 223 K C 0.442 177.050 176.600 0.013 0.000 1.104 223 K CA -0.203 56.105 56.287 0.035 0.000 0.925 223 K CB 0.581 33.096 32.500 0.025 0.000 1.261 223 K HN 0.748 nan 8.250 nan 0.000 0.445 224 K N 0.000 120.410 120.400 0.017 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 56.288 56.287 0.002 0.000 0.838 224 K CB 0.000 32.503 32.500 0.005 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543