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 1vi6_1_D DATA FIRST_RESID 5 DATA SEQUENCE EYEYLVPPDD YLAAGVHIGT QIKTGDMKKF IFKVRQDGLY VLDIRKLDER DATA SEQUENCE IRVAAKFLSR YEPSKILLVA ARQYAHKPVQ MFSKVVGSDY IVGRFIPGTL DATA SEQUENCE TNPMLSEYRE PEVVFVNDPA IDKQAVSEAT AVGIPVVALC DSNNSSADVD DATA SEQUENCE LVIPTNNKGR RALAIVYWLL AREIAKIRGQ DFTYSIEDFE AEL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.622 176.600 0.037 0.000 1.382 5 E CA 0.000 56.432 56.400 0.054 0.000 0.976 5 E CB 0.000 29.725 29.700 0.041 0.000 0.812 6 Y N 2.514 122.770 120.300 -0.073 0.000 2.425 6 Y HA 0.268 4.818 4.550 -0.000 0.000 0.331 6 Y C -0.129 175.638 175.900 -0.221 0.000 1.157 6 Y CA 0.260 58.247 58.100 -0.189 0.000 1.372 6 Y CB 0.938 39.206 38.460 -0.319 0.000 1.253 6 Y HN -0.007 nan 8.280 nan 0.000 0.536 7 E N 4.898 124.585 120.200 -0.856 0.000 2.146 7 E HA 0.240 4.590 4.350 -0.000 0.000 0.282 7 E C -1.932 174.305 176.600 -0.606 0.000 0.989 7 E CA -0.240 55.854 56.400 -0.509 0.000 0.799 7 E CB 0.168 29.653 29.700 -0.358 0.000 1.088 7 E HN 0.544 nan 8.360 nan 0.000 0.397 8 Y N 3.469 123.770 120.300 0.002 0.000 2.354 8 Y HA 0.193 4.743 4.550 -0.000 0.000 0.322 8 Y C 1.305 177.265 175.900 0.100 0.000 1.253 8 Y CA -0.520 57.705 58.100 0.207 0.000 1.272 8 Y CB 0.900 39.555 38.460 0.325 0.000 1.255 8 Y HN 0.523 nan 8.280 nan 0.000 0.500 9 L N 1.259 122.677 121.223 0.325 0.000 2.191 9 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 9 L C 0.129 177.043 176.870 0.074 0.000 1.103 9 L CA 0.680 55.604 54.840 0.140 0.000 0.769 9 L CB -0.355 41.789 42.059 0.141 0.000 0.908 9 L HN 0.496 nan 8.230 nan 0.000 0.438 10 V N -5.951 113.986 119.914 0.039 0.000 3.159 10 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 10 V C -2.762 173.314 176.094 -0.031 0.000 1.190 10 V CA -2.262 60.009 62.300 -0.049 0.000 1.037 10 V CB 1.469 33.173 31.823 -0.198 0.000 1.060 10 V HN -0.212 nan 8.190 nan 0.000 0.437 11 P HA 0.228 nan 4.420 nan 0.000 0.264 11 P C -2.368 174.866 177.300 -0.109 0.000 1.193 11 P CA -0.908 62.173 63.100 -0.031 0.000 0.763 11 P CB 0.468 32.151 31.700 -0.028 0.000 0.810 12 P HA -0.231 nan 4.420 nan 0.000 0.218 12 P C 0.987 178.207 177.300 -0.133 0.000 1.154 12 P CA 1.647 64.582 63.100 -0.275 0.000 0.872 12 P CB -0.062 31.361 31.700 -0.460 0.000 0.790 13 D N -1.104 119.228 120.400 -0.114 0.000 2.221 13 D HA -0.146 4.494 4.640 -0.000 0.000 0.204 13 D C 1.431 177.691 176.300 -0.065 0.000 0.982 13 D CA 1.074 55.024 54.000 -0.084 0.000 0.857 13 D CB -0.703 40.059 40.800 -0.064 0.000 0.934 13 D HN 0.209 nan 8.370 nan 0.000 0.475 14 D N -0.782 119.566 120.400 -0.088 0.000 2.149 14 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 14 D C 1.937 178.197 176.300 -0.066 0.000 0.972 14 D CA 0.615 54.550 54.000 -0.109 0.000 0.835 14 D CB -0.392 40.303 40.800 -0.175 0.000 0.966 14 D HN 0.378 nan 8.370 nan 0.000 0.476 15 Y N 0.752 121.007 120.300 -0.076 0.000 2.145 15 Y HA -0.108 4.442 4.550 -0.000 0.000 0.286 15 Y C 2.407 178.297 175.900 -0.017 0.000 1.145 15 Y CA 0.555 58.626 58.100 -0.047 0.000 1.148 15 Y CB -0.082 38.319 38.460 -0.097 0.000 0.981 15 Y HN -0.081 nan 8.280 nan 0.000 0.507 16 L N -0.866 120.401 121.223 0.073 0.000 2.046 16 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 16 L C 2.694 179.638 176.870 0.124 0.000 1.077 16 L CA 1.020 55.848 54.840 -0.020 0.000 0.747 16 L CB -0.862 41.065 42.059 -0.220 0.000 0.896 16 L HN 0.215 nan 8.230 nan 0.000 0.432 17 A N 0.036 122.885 122.820 0.049 0.000 2.019 17 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 17 A C 2.425 180.034 177.584 0.043 0.000 1.164 17 A CA 1.617 53.674 52.037 0.033 0.000 0.644 17 A CB -0.496 18.496 19.000 -0.012 0.000 0.805 17 A HN 0.410 nan 8.150 nan 0.000 0.449 18 A N -1.887 120.971 122.820 0.063 0.000 2.123 18 A HA 0.397 4.717 4.320 -0.000 0.000 0.214 18 A C 1.870 179.500 177.584 0.076 0.000 1.152 18 A CA 1.264 53.334 52.037 0.055 0.000 0.728 18 A CB -0.803 18.236 19.000 0.065 0.000 0.814 18 A HN 1.873 nan 8.150 nan 0.000 0.464 19 G N -0.816 108.069 108.800 0.141 0.000 2.147 19 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 19 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 19 G C 1.044 175.955 174.900 0.018 0.000 1.005 19 G CA 0.882 46.012 45.100 0.049 0.000 0.713 19 G HN 1.515 nan 8.290 nan 0.000 0.515 20 V N -1.875 118.138 119.914 0.165 0.000 2.759 20 V HA -0.046 4.074 4.120 -0.000 0.000 0.256 20 V C 2.162 178.299 176.094 0.072 0.000 1.080 20 V CA 2.562 64.926 62.300 0.106 0.000 1.101 20 V CB -1.002 30.904 31.823 0.138 0.000 0.698 20 V HN 0.884 nan 8.190 nan 0.000 0.477 21 H N -0.418 118.646 119.070 -0.009 0.000 2.548 21 H HA 0.380 4.936 4.556 -0.000 0.000 0.268 21 H C 0.923 176.271 175.328 0.034 0.000 0.975 21 H CA -0.033 56.011 56.048 -0.006 0.000 1.195 21 H CB -0.508 29.242 29.762 -0.020 0.000 1.397 21 H HN 0.461 nan 8.280 nan 0.000 0.572 22 I N 3.093 123.413 120.570 -0.415 0.000 2.389 22 I HA 0.099 4.269 4.170 -0.000 0.000 0.295 22 I C 1.158 177.229 176.117 -0.077 0.000 1.117 22 I CA -0.121 61.011 61.300 -0.281 0.000 1.317 22 I CB 0.629 38.448 38.000 -0.301 0.000 1.431 22 I HN 0.466 nan 8.210 nan 0.000 0.521 23 G N 4.963 113.767 108.800 0.006 0.000 2.679 23 G HA2 0.464 4.424 3.960 -0.000 0.000 0.202 23 G HA3 0.464 4.424 3.960 -0.000 0.000 0.202 23 G C 0.249 175.188 174.900 0.064 0.000 1.566 23 G CA 0.432 45.574 45.100 0.069 0.000 1.074 23 G HN 0.553 nan 8.290 nan 0.000 0.564 24 T N -4.214 110.412 114.554 0.120 0.000 2.604 24 T HA 0.365 4.715 4.350 -0.000 0.000 0.267 24 T C 0.834 175.621 174.700 0.144 0.000 0.923 24 T CA -0.392 61.767 62.100 0.098 0.000 1.077 24 T CB 1.266 70.185 68.868 0.085 0.000 1.392 24 T HN 0.298 nan 8.240 nan 0.000 0.531 25 Q N -0.446 119.422 119.800 0.113 0.000 2.425 25 Q HA 0.368 4.708 4.340 -0.000 0.000 0.204 25 Q C 0.089 176.237 176.000 0.246 0.000 0.933 25 Q CA 0.445 56.312 55.803 0.105 0.000 0.939 25 Q CB 0.048 28.817 28.738 0.051 0.000 1.044 25 Q HN 0.524 nan 8.270 nan 0.000 0.513 26 I N 0.734 121.455 120.570 0.252 0.000 2.603 26 I HA 0.322 4.492 4.170 -0.000 0.000 0.300 26 I C -0.411 175.738 176.117 0.053 0.000 1.017 26 I CA -0.831 60.587 61.300 0.196 0.000 1.098 26 I CB 1.985 40.036 38.000 0.086 0.000 1.279 26 I HN -0.174 nan 8.210 nan 0.000 0.437 27 K N 3.536 123.828 120.400 -0.181 0.000 2.371 27 K HA 0.601 4.921 4.320 -0.000 0.000 0.251 27 K C -0.887 175.587 176.600 -0.210 0.000 0.934 27 K CA -0.414 55.610 56.287 -0.437 0.000 0.798 27 K CB 2.111 33.954 32.500 -1.094 0.000 1.204 27 K HN 0.766 nan 8.250 nan 0.000 0.427 28 T N -0.294 114.170 114.554 -0.151 0.000 2.940 28 T HA 0.369 4.719 4.350 -0.000 0.000 0.288 28 T C 1.193 175.840 174.700 -0.089 0.000 1.033 28 T CA -0.518 61.532 62.100 -0.085 0.000 1.033 28 T CB 1.604 70.447 68.868 -0.041 0.000 1.079 28 T HN 0.618 nan 8.240 nan 0.000 0.496 29 G N 0.291 109.052 108.800 -0.065 0.000 2.422 29 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 29 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 29 G C 1.139 176.000 174.900 -0.066 0.000 1.146 29 G CA 0.771 45.831 45.100 -0.066 0.000 0.769 29 G HN 0.799 nan 8.290 nan 0.000 0.547 30 D N -0.003 120.373 120.400 -0.041 0.000 2.117 30 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 30 D C 2.329 178.624 176.300 -0.008 0.000 0.987 30 D CA 0.747 54.735 54.000 -0.020 0.000 0.829 30 D CB -0.026 40.781 40.800 0.012 0.000 0.961 30 D HN 0.153 nan 8.370 nan 0.000 0.460 31 M N -0.085 119.520 119.600 0.009 0.000 2.495 31 M HA 0.081 4.561 4.480 -0.000 0.000 0.237 31 M C 2.113 178.402 176.300 -0.018 0.000 1.131 31 M CA 0.306 55.658 55.300 0.085 0.000 1.032 31 M CB -0.536 32.121 32.600 0.095 0.000 1.513 31 M HN 0.028 nan 8.290 nan 0.000 0.488 32 K N 2.247 122.584 120.400 -0.105 0.000 2.074 32 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 32 K C 1.784 178.295 176.600 -0.148 0.000 1.048 32 K CA 2.220 58.432 56.287 -0.125 0.000 0.926 32 K CB -1.371 31.055 32.500 -0.122 0.000 0.713 32 K HN 0.713 nan 8.250 nan 0.000 0.444 33 K N -1.168 119.059 120.400 -0.287 0.000 2.442 33 K HA -0.034 4.286 4.320 -0.000 0.000 0.198 33 K C 1.146 177.501 176.600 -0.408 0.000 1.044 33 K CA 1.477 57.525 56.287 -0.400 0.000 0.948 33 K CB -0.172 31.982 32.500 -0.577 0.000 0.762 33 K HN 0.379 nan 8.250 nan 0.000 0.472 34 F N 1.346 121.293 119.950 -0.006 0.000 2.695 34 F HA 0.363 4.890 4.527 -0.000 0.000 0.303 34 F C 0.665 176.493 175.800 0.047 0.000 1.091 34 F CA -0.896 57.110 58.000 0.010 0.000 1.300 34 F CB 0.250 39.246 39.000 -0.005 0.000 1.071 34 F HN -0.154 nan 8.300 nan 0.000 0.578 35 I N 0.678 121.352 120.570 0.173 0.000 2.379 35 I HA -0.036 4.134 4.170 -0.000 0.000 0.290 35 I C 1.207 177.444 176.117 0.200 0.000 1.063 35 I CA -0.304 61.102 61.300 0.178 0.000 1.351 35 I CB 0.778 38.842 38.000 0.106 0.000 1.410 35 I HN 0.032 nan 8.210 nan 0.000 0.505 36 F N 8.152 128.155 119.950 0.088 0.000 2.163 36 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 36 F C 0.997 176.836 175.800 0.065 0.000 1.094 36 F CA 1.033 59.071 58.000 0.063 0.000 1.290 36 F CB 0.130 39.164 39.000 0.057 0.000 1.017 36 F HN 0.475 nan 8.300 nan 0.000 0.483 37 K N -1.653 118.750 120.400 0.005 0.000 2.672 37 K HA 0.520 4.840 4.320 -0.000 0.000 0.295 37 K C -2.044 174.597 176.600 0.069 0.000 1.042 37 K CA -0.966 55.261 56.287 -0.100 0.000 0.869 37 K CB 1.630 33.959 32.500 -0.285 0.000 1.541 37 K HN -0.279 nan 8.250 nan 0.000 0.396 38 V N 1.465 121.388 119.914 0.015 0.000 2.357 38 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 38 V C 0.197 176.242 176.094 -0.082 0.000 1.018 38 V CA -0.799 61.472 62.300 -0.047 0.000 0.841 38 V CB 1.083 32.867 31.823 -0.064 0.000 0.991 38 V HN 0.727 nan 8.190 nan 0.000 0.437 39 R N 2.829 123.273 120.500 -0.093 0.000 2.774 39 R HA 0.146 4.486 4.340 -0.000 0.000 0.269 39 R C 1.332 177.583 176.300 -0.081 0.000 1.068 39 R CA -0.351 55.714 56.100 -0.058 0.000 1.180 39 R CB 0.482 30.761 30.300 -0.035 0.000 1.077 39 R HN 0.691 nan 8.270 nan 0.000 0.513 40 Q N 1.187 120.957 119.800 -0.050 0.000 2.096 40 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 40 Q C 1.022 176.986 176.000 -0.059 0.000 0.982 40 Q CA 2.413 58.187 55.803 -0.048 0.000 0.850 40 Q CB -0.213 28.509 28.738 -0.028 0.000 0.901 40 Q HN 0.749 nan 8.270 nan 0.000 0.422 41 D N -2.071 118.293 120.400 -0.061 0.000 2.336 41 D HA 0.115 4.755 4.640 -0.000 0.000 0.229 41 D C 0.953 177.194 176.300 -0.098 0.000 1.061 41 D CA 0.804 54.766 54.000 -0.063 0.000 0.875 41 D CB 0.025 40.798 40.800 -0.045 0.000 0.904 41 D HN 0.278 nan 8.370 nan 0.000 0.525 42 G N -0.212 108.496 108.800 -0.152 0.000 2.175 42 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 42 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 42 G C -0.053 174.621 174.900 -0.376 0.000 0.982 42 G CA 0.028 44.973 45.100 -0.258 0.000 0.641 42 G HN 0.484 nan 8.290 nan 0.000 0.527 43 L N 1.780 122.859 121.223 -0.240 0.000 2.361 43 L HA 0.674 5.014 4.340 -0.000 0.000 0.278 43 L C 0.033 176.784 176.870 -0.198 0.000 1.113 43 L CA -1.441 53.294 54.840 -0.176 0.000 0.849 43 L CB -0.191 41.826 42.059 -0.070 0.000 1.155 43 L HN 0.136 nan 8.230 nan 0.000 0.452 44 Y N 4.337 124.651 120.300 0.023 0.000 2.402 44 Y HA 0.355 4.905 4.550 -0.000 0.000 0.333 44 Y C 0.275 176.211 175.900 0.059 0.000 1.076 44 Y CA -0.207 57.916 58.100 0.039 0.000 1.299 44 Y CB 0.956 39.438 38.460 0.036 0.000 1.197 44 Y HN 0.327 nan 8.280 nan 0.000 0.517 45 V N 6.087 126.151 119.914 0.250 0.000 2.370 45 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 45 V C 0.125 176.381 176.094 0.270 0.000 1.029 45 V CA -0.990 61.458 62.300 0.247 0.000 0.870 45 V CB 0.904 32.911 31.823 0.306 0.000 0.984 45 V HN 0.587 nan 8.190 nan 0.000 0.451 46 L N 3.283 124.633 121.223 0.211 0.000 2.418 46 L HA 0.394 4.734 4.340 -0.000 0.000 0.265 46 L C 0.444 177.404 176.870 0.149 0.000 1.143 46 L CA -0.331 54.614 54.840 0.174 0.000 0.809 46 L CB 0.673 42.789 42.059 0.095 0.000 1.124 46 L HN 0.566 nan 8.230 nan 0.000 0.456 47 D N 2.121 122.598 120.400 0.128 0.000 2.339 47 D HA 0.088 4.728 4.640 -0.000 0.000 0.241 47 D C 1.061 177.304 176.300 -0.096 0.000 1.183 47 D CA -0.333 53.678 54.000 0.019 0.000 0.859 47 D CB 1.050 41.916 40.800 0.110 0.000 1.067 47 D HN 0.256 nan 8.370 nan 0.000 0.484 48 I N 3.815 124.267 120.570 -0.197 0.000 2.335 48 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 48 I C 2.235 178.246 176.117 -0.177 0.000 1.129 48 I CA 0.810 61.934 61.300 -0.294 0.000 1.402 48 I CB -0.838 36.930 38.000 -0.387 0.000 1.069 48 I HN 0.420 nan 8.210 nan 0.000 0.424 49 R N 1.958 122.395 120.500 -0.104 0.000 2.070 49 R HA -0.152 4.188 4.340 -0.000 0.000 0.233 49 R C 2.139 178.292 176.300 -0.245 0.000 1.137 49 R CA 1.583 57.545 56.100 -0.230 0.000 0.945 49 R CB -0.248 29.864 30.300 -0.313 0.000 0.845 49 R HN 0.104 nan 8.270 nan 0.000 0.430 50 K N 0.587 120.912 120.400 -0.124 0.000 2.057 50 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 50 K C 1.996 178.526 176.600 -0.117 0.000 1.049 50 K CA 1.225 57.484 56.287 -0.046 0.000 0.931 50 K CB -0.860 31.723 32.500 0.139 0.000 0.714 50 K HN 0.238 nan 8.250 nan 0.000 0.440 51 L N 2.017 123.138 121.223 -0.169 0.000 1.994 51 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 51 L C 1.926 178.726 176.870 -0.115 0.000 1.071 51 L CA 2.109 56.830 54.840 -0.198 0.000 0.745 51 L CB -0.910 40.990 42.059 -0.265 0.000 0.892 51 L HN 0.198 nan 8.230 nan 0.000 0.431 52 D N -0.911 119.436 120.400 -0.089 0.000 2.116 52 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 52 D C 1.976 178.354 176.300 0.131 0.000 0.998 52 D CA 1.759 55.839 54.000 0.133 0.000 0.836 52 D CB -0.011 41.003 40.800 0.356 0.000 0.951 52 D HN 0.589 nan 8.370 nan 0.000 0.449 53 E N -0.469 119.773 120.200 0.070 0.000 2.051 53 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 53 E C 2.324 178.943 176.600 0.031 0.000 0.991 53 E CA 0.635 57.083 56.400 0.080 0.000 0.799 53 E CB 0.020 29.740 29.700 0.033 0.000 0.748 53 E HN 0.233 nan 8.360 nan 0.000 0.449 54 R N 0.492 120.979 120.500 -0.021 0.000 2.115 54 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 54 R C 2.307 178.581 176.300 -0.043 0.000 1.111 54 R CA 0.725 56.792 56.100 -0.054 0.000 0.976 54 R CB -0.409 29.808 30.300 -0.139 0.000 0.870 54 R HN 0.306 nan 8.270 nan 0.000 0.445 55 I N 0.397 120.958 120.570 -0.015 0.000 2.252 55 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 55 I C 2.456 178.581 176.117 0.014 0.000 1.102 55 I CA 1.171 62.472 61.300 0.003 0.000 1.385 55 I CB -0.193 37.846 38.000 0.065 0.000 1.064 55 I HN 0.106 nan 8.210 nan 0.000 0.414 56 R N 0.130 120.651 120.500 0.035 0.000 2.073 56 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 56 R C 2.304 178.617 176.300 0.023 0.000 1.134 56 R CA 1.324 57.440 56.100 0.027 0.000 0.952 56 R CB -0.522 29.802 30.300 0.040 0.000 0.850 56 R HN 0.183 nan 8.270 nan 0.000 0.433 57 V N 0.963 120.890 119.914 0.022 0.000 2.343 57 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 57 V C 2.398 178.524 176.094 0.053 0.000 1.051 57 V CA 1.974 64.291 62.300 0.028 0.000 1.036 57 V CB -0.654 31.173 31.823 0.007 0.000 0.654 57 V HN 0.439 nan 8.190 nan 0.000 0.451 58 A N -0.099 122.731 122.820 0.017 0.000 1.902 58 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 58 A C 2.428 180.041 177.584 0.049 0.000 1.181 58 A CA 1.991 54.038 52.037 0.016 0.000 0.623 58 A CB -0.743 18.185 19.000 -0.121 0.000 0.818 58 A HN 0.563 nan 8.150 nan 0.000 0.443 59 A N -0.079 122.758 122.820 0.028 0.000 1.902 59 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 59 A C 2.126 179.742 177.584 0.053 0.000 1.181 59 A CA 1.837 53.895 52.037 0.034 0.000 0.623 59 A CB -0.435 18.565 19.000 0.000 0.000 0.818 59 A HN 0.547 nan 8.150 nan 0.000 0.443 60 K N -1.551 118.891 120.400 0.069 0.000 2.002 60 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 60 K C 1.860 178.551 176.600 0.152 0.000 1.048 60 K CA 1.589 57.927 56.287 0.085 0.000 0.930 60 K CB -0.420 32.127 32.500 0.080 0.000 0.714 60 K HN 0.476 nan 8.250 nan 0.000 0.438 61 F N 2.192 122.166 119.950 0.040 0.000 2.095 61 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 61 F C 1.809 177.730 175.800 0.202 0.000 1.104 61 F CA 1.367 59.424 58.000 0.095 0.000 1.232 61 F CB -0.437 38.602 39.000 0.065 0.000 0.987 61 F HN -0.094 nan 8.300 nan 0.000 0.475 62 L N 0.080 121.271 121.223 -0.054 0.000 2.141 62 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 62 L C 2.625 179.523 176.870 0.047 0.000 1.094 62 L CA 1.406 56.181 54.840 -0.108 0.000 0.763 62 L CB -0.963 41.086 42.059 -0.017 0.000 0.908 62 L HN 0.343 nan 8.230 nan 0.000 0.437 63 S N -0.325 115.399 115.700 0.041 0.000 2.547 63 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 63 S C 1.702 176.309 174.600 0.012 0.000 0.980 63 S CA 0.511 58.729 58.200 0.030 0.000 0.941 63 S CB -0.331 62.877 63.200 0.014 0.000 0.763 63 S HN 0.418 nan 8.310 nan 0.000 0.532 64 R N -0.100 120.392 120.500 -0.014 0.000 2.391 64 R HA 0.307 4.647 4.340 -0.000 0.000 0.249 64 R C -0.968 175.140 176.300 -0.321 0.000 0.957 64 R CA -0.021 55.994 56.100 -0.142 0.000 1.093 64 R CB 0.049 30.246 30.300 -0.172 0.000 1.156 64 R HN 0.455 nan 8.270 nan 0.000 0.526 65 Y N -0.021 120.204 120.300 -0.126 0.000 2.499 65 Y HA 0.271 4.821 4.550 -0.000 0.000 0.347 65 Y C 0.486 176.357 175.900 -0.049 0.000 0.987 65 Y CA -1.075 56.965 58.100 -0.101 0.000 1.044 65 Y CB 1.146 39.521 38.460 -0.142 0.000 1.245 65 Y HN 0.025 nan 8.280 nan 0.000 0.461 66 E N 3.243 123.509 120.200 0.111 0.000 2.417 66 E HA 0.102 4.452 4.350 -0.000 0.000 0.261 66 E C -2.343 174.319 176.600 0.104 0.000 1.000 66 E CA -1.529 54.916 56.400 0.075 0.000 0.919 66 E CB -0.254 29.479 29.700 0.056 0.000 0.955 66 E HN 0.525 nan 8.360 nan 0.000 0.455 67 P HA -0.285 nan 4.420 nan 0.000 0.217 67 P C 1.741 179.094 177.300 0.088 0.000 1.158 67 P CA 2.452 65.604 63.100 0.088 0.000 0.887 67 P CB 0.189 31.928 31.700 0.065 0.000 0.792 68 S N -1.736 114.004 115.700 0.067 0.000 2.500 68 S HA -0.078 4.392 4.470 -0.000 0.000 0.239 68 S C 1.506 176.135 174.600 0.047 0.000 0.989 68 S CA 0.923 59.154 58.200 0.052 0.000 0.951 68 S CB -0.744 62.477 63.200 0.035 0.000 0.759 68 S HN 0.054 nan 8.310 nan 0.000 0.523 69 K N 0.738 121.178 120.400 0.065 0.000 2.404 69 K HA 0.413 4.733 4.320 -0.000 0.000 0.194 69 K C 0.037 176.650 176.600 0.022 0.000 1.023 69 K CA -0.040 56.284 56.287 0.061 0.000 1.094 69 K CB 0.011 32.582 32.500 0.118 0.000 0.841 69 K HN 0.512 nan 8.250 nan 0.000 0.523 70 I N 1.659 122.246 120.570 0.029 0.000 2.359 70 I HA 0.192 4.362 4.170 -0.000 0.000 0.294 70 I C -0.615 175.538 176.117 0.061 0.000 0.987 70 I CA -1.135 60.165 61.300 0.000 0.000 1.225 70 I CB 1.305 39.345 38.000 0.067 0.000 1.366 70 I HN -0.198 nan 8.210 nan 0.000 0.466 71 L N 7.846 129.099 121.223 0.049 0.000 2.343 71 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 71 L C -1.241 175.682 176.870 0.088 0.000 0.996 71 L CA -0.319 54.563 54.840 0.071 0.000 0.831 71 L CB 1.260 43.346 42.059 0.045 0.000 1.232 71 L HN 0.372 nan 8.230 nan 0.000 0.413 72 L N 5.420 126.701 121.223 0.097 0.000 2.334 72 L HA 0.702 5.042 4.340 -0.000 0.000 0.277 72 L C -0.506 176.365 176.870 0.000 0.000 1.075 72 L CA -0.202 54.634 54.840 -0.007 0.000 0.804 72 L CB 1.918 43.918 42.059 -0.099 0.000 1.174 72 L HN 0.392 nan 8.230 nan 0.000 0.438 73 V N 1.875 121.742 119.914 -0.079 0.000 2.709 73 V HA 0.917 5.037 4.120 -0.000 0.000 0.308 73 V C -0.632 175.411 176.094 -0.086 0.000 1.062 73 V CA -0.676 61.601 62.300 -0.037 0.000 0.901 73 V CB 1.722 33.507 31.823 -0.063 0.000 1.003 73 V HN 0.828 nan 8.190 nan 0.000 0.425 74 A N 2.852 125.646 122.820 -0.044 0.000 2.513 74 A HA 0.783 5.103 4.320 -0.000 0.000 0.285 74 A C 0.239 177.857 177.584 0.057 0.000 1.047 74 A CA 0.298 52.326 52.037 -0.015 0.000 0.864 74 A CB 1.427 20.403 19.000 -0.040 0.000 1.373 74 A HN 1.299 nan 8.150 nan 0.000 0.403 75 A N 1.918 124.792 122.820 0.090 0.000 1.984 75 A HA 0.214 4.534 4.320 -0.000 0.000 0.214 75 A C 1.367 179.080 177.584 0.215 0.000 1.173 75 A CA 0.811 52.942 52.037 0.155 0.000 0.673 75 A CB -0.226 18.827 19.000 0.089 0.000 0.830 75 A HN 0.861 nan 8.150 nan 0.000 0.453 76 R N 1.024 121.587 120.500 0.106 0.000 2.486 76 R HA -0.039 4.301 4.340 -0.000 0.000 0.303 76 R C 1.135 177.350 176.300 -0.141 0.000 0.958 76 R CA 0.546 56.651 56.100 0.008 0.000 1.077 76 R CB 0.089 30.410 30.300 0.035 0.000 0.921 76 R HN 0.634 nan 8.270 nan 0.000 0.406 77 Q N 3.728 123.292 119.800 -0.394 0.000 2.096 77 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 77 Q C 0.553 176.195 176.000 -0.597 0.000 0.993 77 Q CA 1.967 57.289 55.803 -0.801 0.000 0.862 77 Q CB -0.094 28.247 28.738 -0.662 0.000 0.915 77 Q HN 0.819 nan 8.270 nan 0.000 0.416 78 Y N -0.880 119.301 120.300 -0.198 0.000 2.639 78 Y HA 0.015 4.565 4.550 -0.000 0.000 0.297 78 Y C 1.815 177.680 175.900 -0.058 0.000 1.151 78 Y CA 0.729 58.767 58.100 -0.103 0.000 1.335 78 Y CB -0.280 38.155 38.460 -0.041 0.000 0.994 78 Y HN 0.255 nan 8.280 nan 0.000 0.548 79 A N -1.846 121.013 122.820 0.066 0.000 2.220 79 A HA 0.035 4.355 4.320 -0.000 0.000 0.211 79 A C 1.634 179.206 177.584 -0.021 0.000 1.176 79 A CA 0.054 52.114 52.037 0.038 0.000 0.834 79 A CB -0.625 18.415 19.000 0.066 0.000 0.868 79 A HN 0.549 nan 8.150 nan 0.000 0.488 80 H N -0.123 118.867 119.070 -0.133 0.000 2.267 80 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 80 H C 2.221 177.402 175.328 -0.245 0.000 1.080 80 H CA 1.553 57.491 56.048 -0.182 0.000 1.278 80 H CB 0.136 29.828 29.762 -0.117 0.000 1.365 80 H HN 0.406 nan 8.280 nan 0.000 0.489 81 K N 0.930 121.310 120.400 -0.032 0.000 2.009 81 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 81 K C -1.003 175.472 176.600 -0.208 0.000 1.049 81 K CA 1.451 57.669 56.287 -0.116 0.000 0.929 81 K CB -0.951 31.522 32.500 -0.044 0.000 0.714 81 K HN 0.168 nan 8.250 nan 0.000 0.440 82 P HA -0.139 nan 4.420 nan 0.000 0.215 82 P C 1.313 178.378 177.300 -0.391 0.000 1.153 82 P CA 1.054 64.082 63.100 -0.118 0.000 0.853 82 P CB 0.051 31.715 31.700 -0.060 0.000 0.788 83 V N -0.300 119.216 119.914 -0.663 0.000 2.295 83 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 83 V C 2.457 178.298 176.094 -0.422 0.000 1.049 83 V CA 1.898 63.820 62.300 -0.630 0.000 1.024 83 V CB -1.265 30.216 31.823 -0.571 0.000 0.648 83 V HN 0.178 nan 8.190 nan 0.000 0.447 84 Q N -1.304 118.170 119.800 -0.544 0.000 2.119 84 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 84 Q C 2.300 178.059 176.000 -0.403 0.000 0.972 84 Q CA 1.261 56.678 55.803 -0.644 0.000 0.847 84 Q CB -0.193 28.187 28.738 -0.597 0.000 0.903 84 Q HN 0.445 nan 8.270 nan 0.000 0.433 85 M N -0.477 118.843 119.600 -0.467 0.000 2.200 85 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 85 M C 2.010 178.055 176.300 -0.424 0.000 1.066 85 M CA 1.107 55.975 55.300 -0.721 0.000 1.127 85 M CB -0.762 30.927 32.600 -1.519 0.000 1.379 85 M HN 0.205 nan 8.290 nan 0.000 0.420 86 F N 1.160 120.994 119.950 -0.194 0.000 2.134 86 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 86 F C 2.334 178.192 175.800 0.097 0.000 1.097 86 F CA 1.628 59.755 58.000 0.212 0.000 1.264 86 F CB -0.353 38.850 39.000 0.338 0.000 1.001 86 F HN 0.069 nan 8.300 nan 0.000 0.479 87 S N 0.279 116.171 115.700 0.320 0.000 2.402 87 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 87 S C 2.009 176.659 174.600 0.084 0.000 1.021 87 S CA 1.230 59.582 58.200 0.252 0.000 0.974 87 S CB -0.392 62.967 63.200 0.266 0.000 0.800 87 S HN 0.431 nan 8.310 nan 0.000 0.484 88 K N 1.187 121.575 120.400 -0.021 0.000 2.026 88 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 88 K C 1.880 178.470 176.600 -0.018 0.000 1.048 88 K CA 1.373 57.635 56.287 -0.042 0.000 0.929 88 K CB -0.178 32.233 32.500 -0.148 0.000 0.713 88 K HN 0.182 nan 8.250 nan 0.000 0.439 89 V N 0.460 120.348 119.914 -0.043 0.000 2.283 89 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 89 V C 2.265 178.345 176.094 -0.023 0.000 1.039 89 V CA 1.351 63.669 62.300 0.029 0.000 1.016 89 V CB 0.077 31.988 31.823 0.147 0.000 0.650 89 V HN 0.153 nan 8.190 nan 0.000 0.449 90 V N 0.113 119.934 119.914 -0.156 0.000 2.591 90 V HA 0.201 4.321 4.120 -0.000 0.000 0.249 90 V C 1.865 177.949 176.094 -0.017 0.000 1.053 90 V CA 1.612 63.810 62.300 -0.169 0.000 1.068 90 V CB -0.481 31.072 31.823 -0.449 0.000 0.689 90 V HN 0.788 nan 8.190 nan 0.000 0.462 91 G N 0.920 109.742 108.800 0.036 0.000 2.144 91 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 91 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 91 G C 0.332 175.301 174.900 0.115 0.000 0.988 91 G CA 0.314 45.457 45.100 0.072 0.000 0.659 91 G HN 0.826 nan 8.290 nan 0.000 0.522 92 S N -0.383 115.428 115.700 0.185 0.000 2.614 92 S HA 0.577 5.047 4.470 -0.000 0.000 0.265 92 S C 0.053 174.783 174.600 0.217 0.000 1.303 92 S CA 0.045 58.383 58.200 0.230 0.000 1.000 92 S CB 2.328 65.763 63.200 0.392 0.000 0.935 92 S HN 0.389 nan 8.310 nan 0.000 0.551 93 D N -0.157 120.332 120.400 0.148 0.000 2.348 93 D HA 0.527 5.167 4.640 -0.000 0.000 0.249 93 D C -0.729 175.654 176.300 0.139 0.000 1.110 93 D CA -0.308 53.729 54.000 0.062 0.000 0.967 93 D CB 0.622 41.415 40.800 -0.011 0.000 1.139 93 D HN 0.708 nan 8.370 nan 0.000 0.466 94 Y N -1.339 118.964 120.300 0.005 0.000 2.624 94 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 94 Y C -1.567 174.313 175.900 -0.034 0.000 1.155 94 Y CA -1.178 56.911 58.100 -0.020 0.000 1.046 94 Y CB 0.976 39.408 38.460 -0.046 0.000 1.316 94 Y HN 0.212 nan 8.280 nan 0.000 0.457 95 I N 3.901 124.552 120.570 0.135 0.000 2.529 95 I HA 0.504 4.674 4.170 -0.000 0.000 0.284 95 I C -0.847 175.324 176.117 0.090 0.000 1.088 95 I CA -1.035 60.304 61.300 0.065 0.000 1.062 95 I CB 1.986 40.042 38.000 0.092 0.000 1.218 95 I HN 0.711 nan 8.210 nan 0.000 0.442 96 V N 2.772 122.697 119.914 0.018 0.000 2.881 96 V HA 1.073 5.193 4.120 -0.000 0.000 0.316 96 V C 0.558 176.496 176.094 -0.259 0.000 1.070 96 V CA 0.116 62.248 62.300 -0.280 0.000 0.976 96 V CB 1.114 32.535 31.823 -0.671 0.000 1.038 96 V HN 1.038 nan 8.190 nan 0.000 0.446 97 G N 1.745 110.386 108.800 -0.265 0.000 2.632 97 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 97 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 97 G C -0.149 174.782 174.900 0.052 0.000 1.341 97 G CA 0.143 45.242 45.100 -0.001 0.000 0.880 97 G HN 1.378 nan 8.290 nan 0.000 0.566 98 R N -0.292 120.243 120.500 0.058 0.000 2.421 98 R HA 0.372 4.712 4.340 -0.000 0.000 0.305 98 R C -0.099 176.261 176.300 0.101 0.000 1.039 98 R CA -0.288 55.860 56.100 0.080 0.000 1.003 98 R CB -0.187 30.144 30.300 0.051 0.000 0.959 98 R HN 0.599 nan 8.270 nan 0.000 0.427 99 F N 6.596 126.541 119.950 -0.008 0.000 2.424 99 F HA 0.298 4.825 4.527 0.000 0.000 0.356 99 F C -0.147 175.652 175.800 -0.002 0.000 1.110 99 F CA -0.581 57.413 58.000 -0.011 0.000 1.161 99 F CB 0.546 39.541 39.000 -0.007 0.000 1.115 99 F HN 0.409 nan 8.300 nan 0.000 0.507 100 I N 8.810 129.147 120.570 -0.388 0.000 2.452 100 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 100 I C -2.054 173.923 176.117 -0.233 0.000 1.079 100 I CA -1.854 59.302 61.300 -0.241 0.000 1.387 100 I CB 0.403 38.269 38.000 -0.224 0.000 1.404 100 I HN 0.455 nan 8.210 nan 0.000 0.522 101 P HA 0.007 nan 4.420 nan 0.000 0.261 101 P C 0.787 178.104 177.300 0.027 0.000 1.183 101 P CA 0.772 63.928 63.100 0.094 0.000 0.761 101 P CB 0.568 32.319 31.700 0.086 0.000 0.785 102 G N 2.142 110.990 108.800 0.080 0.000 2.195 102 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.224 102 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.224 102 G C 1.239 176.186 174.900 0.079 0.000 0.990 102 G CA 0.374 45.516 45.100 0.070 0.000 0.639 102 G HN 0.434 nan 8.290 nan 0.000 0.514 103 T N 0.705 115.212 114.554 -0.077 0.000 2.778 103 T HA -0.011 4.339 4.350 -0.000 0.000 0.269 103 T C 2.117 176.849 174.700 0.053 0.000 1.050 103 T CA 1.538 63.544 62.100 -0.157 0.000 1.137 103 T CB -0.097 68.327 68.868 -0.740 0.000 0.860 103 T HN 0.402 nan 8.240 nan 0.000 0.468 104 L N 0.365 121.700 121.223 0.187 0.000 2.766 104 L HA 0.192 4.532 4.340 -0.000 0.000 0.242 104 L C 2.261 179.307 176.870 0.293 0.000 1.136 104 L CA 0.547 55.484 54.840 0.161 0.000 0.933 104 L CB 0.186 42.359 42.059 0.191 0.000 1.241 104 L HN 0.328 nan 8.230 nan 0.000 0.522 105 T N -5.491 109.250 114.554 0.312 0.000 2.955 105 T HA 0.110 4.460 4.350 -0.000 0.000 0.251 105 T C 0.691 175.471 174.700 0.133 0.000 1.002 105 T CA -0.196 62.045 62.100 0.236 0.000 0.970 105 T CB 0.071 69.025 68.868 0.142 0.000 1.091 105 T HN -0.004 nan 8.240 nan 0.000 0.495 106 N N 2.547 121.304 118.700 0.095 0.000 2.558 106 N HA 0.414 5.154 4.740 -0.000 0.000 0.242 106 N C -2.500 172.735 175.510 -0.458 0.000 0.979 106 N CA -2.599 50.380 53.050 -0.118 0.000 0.931 106 N CB 1.923 40.384 38.487 -0.044 0.000 1.122 106 N HN -0.072 nan 8.380 nan 0.000 0.508 107 P HA -0.048 nan 4.420 nan 0.000 0.228 107 P C 1.177 178.188 177.300 -0.482 0.000 1.151 107 P CA 0.942 63.303 63.100 -1.232 0.000 0.770 107 P CB 0.221 31.460 31.700 -0.769 0.000 0.786 108 M N -1.873 117.561 119.600 -0.277 0.000 2.447 108 M HA 0.066 4.546 4.480 -0.000 0.000 0.264 108 M C 0.859 177.113 176.300 -0.076 0.000 1.095 108 M CA 0.394 55.612 55.300 -0.136 0.000 1.125 108 M CB -0.841 31.699 32.600 -0.100 0.000 1.389 108 M HN -0.031 nan 8.290 nan 0.000 0.459 109 L N 1.178 122.366 121.223 -0.058 0.000 2.380 109 L HA 0.062 4.402 4.340 -0.000 0.000 0.273 109 L C 1.679 178.564 176.870 0.026 0.000 1.138 109 L CA -0.415 54.419 54.840 -0.010 0.000 0.832 109 L CB 0.884 42.944 42.059 0.001 0.000 1.124 109 L HN 0.279 nan 8.230 nan 0.000 0.454 110 S N 0.519 116.220 115.700 0.002 0.000 2.442 110 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 110 S C 1.205 175.807 174.600 0.003 0.000 1.007 110 S CA 0.855 59.058 58.200 0.005 0.000 0.965 110 S CB -0.176 63.016 63.200 -0.015 0.000 0.773 110 S HN 0.717 nan 8.310 nan 0.000 0.504 111 E N 0.113 120.304 120.200 -0.015 0.000 2.481 111 E HA 0.204 4.554 4.350 -0.000 0.000 0.195 111 E C 0.061 176.642 176.600 -0.032 0.000 1.047 111 E CA -0.245 56.119 56.400 -0.060 0.000 0.867 111 E CB -0.230 29.392 29.700 -0.130 0.000 0.858 111 E HN 0.714 nan 8.360 nan 0.000 0.513 112 Y N 3.192 123.440 120.300 -0.087 0.000 2.811 112 Y HA -0.095 4.455 4.550 -0.000 0.000 0.334 112 Y C 0.421 176.297 175.900 -0.040 0.000 1.247 112 Y CA 0.057 58.121 58.100 -0.060 0.000 1.526 112 Y CB 0.337 38.774 38.460 -0.038 0.000 1.284 112 Y HN -0.067 nan 8.280 nan 0.000 0.586 113 R N 3.962 124.022 120.500 -0.734 0.000 2.764 113 R HA 0.446 4.786 4.340 -0.000 0.000 0.270 113 R C -1.550 174.348 176.300 -0.671 0.000 1.014 113 R CA -0.965 54.804 56.100 -0.553 0.000 0.904 113 R CB 1.409 31.563 30.300 -0.244 0.000 1.236 113 R HN 0.734 nan 8.270 nan 0.000 0.466 114 E N 1.983 121.968 120.200 -0.358 0.000 3.303 114 E HA 0.282 4.632 4.350 -0.000 0.000 0.215 114 E C -2.166 174.384 176.600 -0.083 0.000 1.181 114 E CA -1.666 54.609 56.400 -0.208 0.000 0.998 114 E CB 1.679 31.314 29.700 -0.110 0.000 1.312 114 E HN 0.387 nan 8.360 nan 0.000 0.412 115 P HA 0.142 nan 4.420 nan 0.000 0.276 115 P C 0.193 177.499 177.300 0.010 0.000 1.252 115 P CA -0.262 62.826 63.100 -0.020 0.000 0.802 115 P CB 1.549 33.236 31.700 -0.021 0.000 1.035 116 E N -0.620 119.600 120.200 0.032 0.000 2.452 116 E HA 0.174 4.524 4.350 -0.000 0.000 0.197 116 E C 0.078 176.675 176.600 -0.004 0.000 1.022 116 E CA 0.041 56.502 56.400 0.102 0.000 0.890 116 E CB 0.579 30.449 29.700 0.283 0.000 0.918 116 E HN 0.195 nan 8.360 nan 0.000 0.496 117 V N 0.277 120.089 119.914 -0.169 0.000 3.000 117 V HA 0.328 4.448 4.120 -0.000 0.000 0.300 117 V C -1.579 174.448 176.094 -0.112 0.000 1.251 117 V CA -0.769 61.384 62.300 -0.245 0.000 0.972 117 V CB 2.357 33.723 31.823 -0.763 0.000 1.065 117 V HN -0.238 nan 8.190 nan 0.000 0.431 118 V N 6.626 126.528 119.914 -0.020 0.000 2.495 118 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 118 V C -0.966 175.207 176.094 0.132 0.000 1.031 118 V CA -0.558 61.767 62.300 0.041 0.000 0.871 118 V CB 1.696 33.533 31.823 0.023 0.000 0.988 118 V HN 0.744 nan 8.190 nan 0.000 0.432 119 F N 7.091 127.010 119.950 -0.052 0.000 2.434 119 F HA 0.696 5.223 4.527 -0.000 0.000 0.355 119 F C -0.270 175.512 175.800 -0.031 0.000 1.115 119 F CA -1.477 56.493 58.000 -0.050 0.000 1.010 119 F CB 1.332 40.280 39.000 -0.086 0.000 1.234 119 F HN 0.370 nan 8.300 nan 0.000 0.439 120 V N 4.129 124.113 119.914 0.116 0.000 2.837 120 V HA 0.440 4.560 4.120 -0.000 0.000 0.310 120 V C 0.970 176.993 176.094 -0.120 0.000 1.059 120 V CA -0.508 61.745 62.300 -0.077 0.000 1.004 120 V CB 1.784 33.580 31.823 -0.045 0.000 1.045 120 V HN 0.828 nan 8.190 nan 0.000 0.465 121 N N 1.040 119.675 118.700 -0.108 0.000 2.376 121 N HA -0.055 4.685 4.740 -0.000 0.000 0.177 121 N C -0.212 175.311 175.510 0.021 0.000 1.024 121 N CA 1.039 54.076 53.050 -0.022 0.000 0.893 121 N CB 0.344 38.851 38.487 0.034 0.000 0.980 121 N HN 0.952 nan 8.380 nan 0.000 0.439 122 D N -0.561 119.844 120.400 0.008 0.000 2.688 122 D HA 0.150 4.790 4.640 -0.000 0.000 0.210 122 D C -2.227 174.073 176.300 0.000 0.000 1.333 122 D CA -1.175 52.835 54.000 0.016 0.000 0.920 122 D CB 1.930 42.745 40.800 0.024 0.000 1.554 122 D HN -0.045 nan 8.370 nan 0.000 0.579 123 P HA -0.101 nan 4.420 nan 0.000 0.221 123 P C 0.983 178.276 177.300 -0.011 0.000 1.145 123 P CA 0.839 63.935 63.100 -0.007 0.000 0.795 123 P CB 0.456 32.159 31.700 0.005 0.000 0.775 124 A N 0.090 122.909 122.820 -0.001 0.000 1.878 124 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 124 A C 2.254 179.836 177.584 -0.003 0.000 1.192 124 A CA 0.943 52.980 52.037 0.000 0.000 0.619 124 A CB -1.072 17.933 19.000 0.009 0.000 0.837 124 A HN -0.014 nan 8.150 nan 0.000 0.446 125 I N 0.791 121.361 120.570 0.001 0.000 2.252 125 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 125 I C 0.298 176.407 176.117 -0.013 0.000 1.102 125 I CA 1.259 62.561 61.300 0.003 0.000 1.385 125 I CB -1.196 36.812 38.000 0.013 0.000 1.064 125 I HN 0.268 nan 8.210 nan 0.000 0.414 126 D N 1.537 121.914 120.400 -0.038 0.000 2.706 126 D HA 0.027 4.667 4.640 -0.000 0.000 0.236 126 D C 1.678 177.899 176.300 -0.132 0.000 1.231 126 D CA -0.012 53.930 54.000 -0.096 0.000 0.828 126 D CB 0.198 40.931 40.800 -0.112 0.000 1.015 126 D HN 0.517 nan 8.370 nan 0.000 0.484 127 K N 0.022 120.375 120.400 -0.079 0.000 2.097 127 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 127 K C 1.842 178.383 176.600 -0.099 0.000 1.049 127 K CA 0.837 57.083 56.287 -0.069 0.000 0.933 127 K CB 0.078 32.561 32.500 -0.028 0.000 0.717 127 K HN -0.084 nan 8.250 nan 0.000 0.442 128 Q N 1.467 121.201 119.800 -0.109 0.000 2.061 128 Q HA -0.099 4.240 4.340 -0.000 0.000 0.204 128 Q C 2.161 177.992 176.000 -0.282 0.000 0.984 128 Q CA 2.270 58.020 55.803 -0.089 0.000 0.846 128 Q CB -0.496 28.280 28.738 0.064 0.000 0.902 128 Q HN 0.457 nan 8.270 nan 0.000 0.421 129 A N -0.680 121.709 122.820 -0.719 0.000 1.902 129 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 129 A C 2.299 179.681 177.584 -0.338 0.000 1.181 129 A CA 1.663 53.141 52.037 -0.932 0.000 0.623 129 A CB -0.899 17.419 19.000 -1.136 0.000 0.818 129 A HN 0.274 nan 8.150 nan 0.000 0.443 130 V N -0.353 119.426 119.914 -0.225 0.000 2.343 130 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 130 V C 2.829 178.888 176.094 -0.058 0.000 1.051 130 V CA 2.371 64.609 62.300 -0.102 0.000 1.036 130 V CB -0.795 30.987 31.823 -0.068 0.000 0.654 130 V HN 0.672 nan 8.190 nan 0.000 0.451 131 S N -0.734 114.933 115.700 -0.055 0.000 2.368 131 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 131 S C 1.975 176.581 174.600 0.011 0.000 1.029 131 S CA 1.825 60.018 58.200 -0.013 0.000 0.988 131 S CB -0.207 62.991 63.200 -0.002 0.000 0.838 131 S HN 0.714 nan 8.310 nan 0.000 0.462 132 E N 0.699 120.910 120.200 0.019 0.000 2.047 132 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 132 E C 2.445 179.081 176.600 0.061 0.000 0.987 132 E CA 0.955 57.398 56.400 0.072 0.000 0.799 132 E CB -0.336 29.457 29.700 0.155 0.000 0.752 132 E HN 0.616 nan 8.360 nan 0.000 0.449 133 A N 0.942 123.780 122.820 0.030 0.000 1.883 133 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 133 A C 2.393 179.999 177.584 0.037 0.000 1.186 133 A CA 2.065 54.122 52.037 0.033 0.000 0.624 133 A CB -0.980 18.025 19.000 0.009 0.000 0.822 133 A HN 0.185 nan 8.150 nan 0.000 0.444 134 T N 0.108 114.677 114.554 0.025 0.000 2.788 134 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 134 T C 2.139 176.860 174.700 0.035 0.000 1.044 134 T CA 1.425 63.541 62.100 0.028 0.000 1.139 134 T CB -0.368 68.511 68.868 0.017 0.000 0.867 134 T HN 0.603 nan 8.240 nan 0.000 0.454 135 A N 1.249 124.093 122.820 0.040 0.000 1.969 135 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 135 A C 2.340 179.956 177.584 0.053 0.000 1.169 135 A CA 1.452 53.516 52.037 0.045 0.000 0.635 135 A CB -0.568 18.462 19.000 0.050 0.000 0.810 135 A HN 0.513 nan 8.150 nan 0.000 0.445 136 V N -4.037 115.914 119.914 0.062 0.000 3.596 136 V HA 0.540 4.660 4.120 -0.000 0.000 0.289 136 V C 1.217 177.348 176.094 0.062 0.000 1.336 136 V CA 0.489 62.830 62.300 0.069 0.000 1.137 136 V CB -0.851 31.024 31.823 0.087 0.000 0.966 136 V HN 1.407 nan 8.190 nan 0.000 0.428 137 G N 1.044 109.877 108.800 0.055 0.000 2.147 137 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 137 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 137 G C -0.110 174.830 174.900 0.067 0.000 1.005 137 G CA 0.364 45.498 45.100 0.057 0.000 0.713 137 G HN 0.629 nan 8.290 nan 0.000 0.515 138 I N 1.336 121.944 120.570 0.064 0.000 2.342 138 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 138 I C -1.836 174.324 176.117 0.071 0.000 1.010 138 I CA -2.373 58.969 61.300 0.069 0.000 1.308 138 I CB 1.365 39.396 38.000 0.051 0.000 1.400 138 I HN -0.141 nan 8.210 nan 0.000 0.488 139 P HA 0.027 nan 4.420 nan 0.000 0.265 139 P C -0.843 176.510 177.300 0.089 0.000 1.193 139 P CA 0.026 63.195 63.100 0.116 0.000 0.765 139 P CB 0.537 32.379 31.700 0.237 0.000 0.823 140 V N 4.994 124.948 119.914 0.067 0.000 2.409 140 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 140 V C 0.215 176.348 176.094 0.064 0.000 1.020 140 V CA -0.582 61.754 62.300 0.060 0.000 0.848 140 V CB 1.979 33.823 31.823 0.035 0.000 0.990 140 V HN 0.222 nan 8.190 nan 0.000 0.430 141 V N 3.800 123.768 119.914 0.090 0.000 2.532 141 V HA 0.947 5.067 4.120 -0.000 0.000 0.295 141 V C 0.273 176.475 176.094 0.180 0.000 1.041 141 V CA -0.241 62.085 62.300 0.043 0.000 0.926 141 V CB 1.651 33.392 31.823 -0.137 0.000 0.992 141 V HN 1.066 nan 8.190 nan 0.000 0.457 142 A N 4.130 127.029 122.820 0.131 0.000 2.574 142 A HA 0.768 5.088 4.320 -0.000 0.000 0.297 142 A C -1.272 176.396 177.584 0.140 0.000 1.062 142 A CA -0.648 51.511 52.037 0.202 0.000 0.686 142 A CB 1.261 20.320 19.000 0.099 0.000 1.285 142 A HN 0.723 nan 8.150 nan 0.000 0.403 143 L N 0.754 122.075 121.223 0.162 0.000 2.331 143 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 143 L C -0.644 176.239 176.870 0.021 0.000 1.106 143 L CA -0.324 54.552 54.840 0.061 0.000 0.824 143 L CB 0.837 42.919 42.059 0.039 0.000 1.142 143 L HN 0.676 nan 8.230 nan 0.000 0.443 144 C N 2.245 121.533 119.300 -0.021 0.000 2.396 144 C HA 0.385 4.845 4.460 -0.000 0.000 0.321 144 C C 0.171 175.153 174.990 -0.013 0.000 1.233 144 C CA -0.887 58.126 59.018 -0.009 0.000 1.440 144 C CB 1.423 29.160 27.740 -0.006 0.000 2.110 144 C HN 0.685 nan 8.230 nan 0.000 0.473 145 D N 0.918 121.325 120.400 0.011 0.000 2.466 145 D HA 0.203 4.843 4.640 -0.000 0.000 0.262 145 D C 1.432 177.751 176.300 0.033 0.000 1.177 145 D CA -0.002 54.010 54.000 0.021 0.000 1.035 145 D CB 1.481 42.298 40.800 0.029 0.000 1.105 145 D HN 0.567 nan 8.370 nan 0.000 0.551 146 S N 0.694 116.420 115.700 0.044 0.000 2.400 146 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 146 S C 1.281 175.881 174.600 -0.001 0.000 1.025 146 S CA 1.316 59.532 58.200 0.028 0.000 0.993 146 S CB -0.459 62.776 63.200 0.058 0.000 0.808 146 S HN 0.647 nan 8.310 nan 0.000 0.478 147 N N 1.712 120.426 118.700 0.023 0.000 2.467 147 N HA 0.006 4.746 4.740 -0.000 0.000 0.184 147 N C -0.320 175.197 175.510 0.013 0.000 1.106 147 N CA 0.075 53.135 53.050 0.017 0.000 0.892 147 N CB -0.736 37.772 38.487 0.034 0.000 0.969 147 N HN 0.511 nan 8.380 nan 0.000 0.454 148 N N -0.137 118.574 118.700 0.018 0.000 2.515 148 N HA 0.232 4.972 4.740 -0.000 0.000 0.279 148 N C -1.087 174.434 175.510 0.018 0.000 1.164 148 N CA -0.158 52.903 53.050 0.019 0.000 0.982 148 N CB 1.161 39.661 38.487 0.023 0.000 1.170 148 N HN 0.027 nan 8.380 nan 0.000 0.474 149 S N 0.732 116.441 115.700 0.015 0.000 2.616 149 S HA 0.416 4.886 4.470 -0.000 0.000 0.276 149 S C -1.837 172.770 174.600 0.012 0.000 1.159 149 S CA -0.626 57.583 58.200 0.014 0.000 1.000 149 S CB 0.500 63.702 63.200 0.003 0.000 1.117 149 S HN 0.440 nan 8.310 nan 0.000 0.464 150 S N 3.426 119.136 115.700 0.015 0.000 2.614 150 S HA 0.665 5.135 4.470 -0.000 0.000 0.275 150 S C 0.585 175.192 174.600 0.011 0.000 1.161 150 S CA 0.096 58.302 58.200 0.011 0.000 0.969 150 S CB 1.334 64.539 63.200 0.009 0.000 1.059 150 S HN 1.272 nan 8.310 nan 0.000 0.482 151 A N 3.059 125.883 122.820 0.007 0.000 2.206 151 A HA 0.143 4.463 4.320 -0.000 0.000 0.211 151 A C 1.018 178.606 177.584 0.007 0.000 1.158 151 A CA 0.897 52.937 52.037 0.006 0.000 0.761 151 A CB -0.246 18.756 19.000 0.004 0.000 0.801 151 A HN 0.777 nan 8.150 nan 0.000 0.473 152 D N -0.738 119.666 120.400 0.007 0.000 2.349 152 D HA 0.145 4.785 4.640 -0.000 0.000 0.214 152 D C -0.019 176.287 176.300 0.009 0.000 1.063 152 D CA 0.306 54.310 54.000 0.007 0.000 0.847 152 D CB 0.420 41.222 40.800 0.002 0.000 0.933 152 D HN 0.136 nan 8.370 nan 0.000 0.513 153 V N 2.246 122.167 119.914 0.012 0.000 2.406 153 V HA 0.064 4.184 4.120 -0.000 0.000 0.272 153 V C 1.014 177.113 176.094 0.010 0.000 1.043 153 V CA -0.181 62.128 62.300 0.016 0.000 0.915 153 V CB 1.846 33.682 31.823 0.022 0.000 0.988 153 V HN -0.009 nan 8.190 nan 0.000 0.466 154 D N 3.345 123.747 120.400 0.004 0.000 2.216 154 D HA 0.072 4.712 4.640 -0.000 0.000 0.208 154 D C 0.225 176.496 176.300 -0.047 0.000 0.960 154 D CA 0.784 54.773 54.000 -0.019 0.000 0.861 154 D CB 0.791 41.580 40.800 -0.018 0.000 0.985 154 D HN 0.285 nan 8.370 nan 0.000 0.493 155 L N 1.525 122.720 121.223 -0.047 0.000 2.376 155 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 155 L C -0.983 175.856 176.870 -0.052 0.000 0.987 155 L CA -0.633 54.162 54.840 -0.076 0.000 0.828 155 L CB 2.112 44.099 42.059 -0.120 0.000 1.249 155 L HN -0.343 nan 8.230 nan 0.000 0.409 156 V N 6.136 126.021 119.914 -0.048 0.000 2.472 156 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 156 V C 0.033 176.027 176.094 -0.167 0.000 1.037 156 V CA -0.423 61.834 62.300 -0.073 0.000 0.908 156 V CB 1.782 33.591 31.823 -0.024 0.000 0.985 156 V HN 0.546 nan 8.190 nan 0.000 0.454 157 I N 6.623 127.089 120.570 -0.174 0.000 2.437 157 I HA 0.316 4.486 4.170 -0.000 0.000 0.279 157 I C -2.398 173.567 176.117 -0.253 0.000 1.028 157 I CA -1.832 59.342 61.300 -0.210 0.000 1.142 157 I CB 2.303 40.222 38.000 -0.134 0.000 1.266 157 I HN 0.436 nan 8.210 nan 0.000 0.461 158 P HA 0.123 nan 4.420 nan 0.000 0.274 158 P C -0.335 176.833 177.300 -0.220 0.000 1.291 158 P CA 0.285 63.129 63.100 -0.427 0.000 0.815 158 P CB 1.189 32.339 31.700 -0.916 0.000 0.897 159 T N 2.261 116.747 114.554 -0.115 0.000 2.786 159 T HA 0.208 4.558 4.350 -0.000 0.000 0.316 159 T C -1.121 173.569 174.700 -0.015 0.000 1.503 159 T CA -0.708 61.358 62.100 -0.056 0.000 1.019 159 T CB 0.904 69.746 68.868 -0.044 0.000 1.415 159 T HN 0.239 nan 8.240 nan 0.000 0.496 160 N N 2.588 121.289 118.700 0.001 0.000 2.438 160 N HA 0.126 4.866 4.740 -0.000 0.000 0.267 160 N C 0.408 175.934 175.510 0.027 0.000 1.222 160 N CA -0.036 53.018 53.050 0.008 0.000 0.930 160 N CB 0.257 38.737 38.487 -0.011 0.000 1.083 160 N HN 0.630 nan 8.380 nan 0.000 0.476 161 N N 2.573 121.295 118.700 0.036 0.000 2.273 161 N HA 0.112 4.852 4.740 -0.000 0.000 0.231 161 N C -0.099 175.460 175.510 0.082 0.000 1.134 161 N CA 0.000 53.086 53.050 0.061 0.000 0.856 161 N CB 0.372 38.890 38.487 0.051 0.000 1.068 161 N HN 0.542 nan 8.380 nan 0.000 0.510 162 K N -0.891 119.552 120.400 0.070 0.000 2.424 162 K HA 0.235 4.555 4.320 -0.000 0.000 0.198 162 K C 0.911 177.558 176.600 0.078 0.000 1.190 162 K CA 0.147 56.488 56.287 0.090 0.000 0.935 162 K CB 0.516 33.057 32.500 0.068 0.000 1.087 162 K HN 0.166 nan 8.250 nan 0.000 0.524 163 G N 1.256 110.068 108.800 0.021 0.000 2.406 163 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.251 163 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.251 163 G C 0.283 175.137 174.900 -0.076 0.000 1.271 163 G CA -0.146 44.924 45.100 -0.050 0.000 0.859 163 G HN 0.135 nan 8.290 nan 0.000 0.540 164 R N 1.101 121.450 120.500 -0.251 0.000 2.080 164 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 164 R C 2.577 178.835 176.300 -0.069 0.000 1.137 164 R CA 1.587 57.534 56.100 -0.255 0.000 0.943 164 R CB -0.082 29.930 30.300 -0.481 0.000 0.846 164 R HN 0.509 nan 8.270 nan 0.000 0.431 165 R N 0.255 120.713 120.500 -0.071 0.000 2.075 165 R HA 0.002 4.342 4.340 -0.000 0.000 0.232 165 R C 1.948 178.267 176.300 0.032 0.000 1.126 165 R CA 1.760 57.848 56.100 -0.021 0.000 0.963 165 R CB -0.609 29.669 30.300 -0.036 0.000 0.858 165 R HN 0.348 nan 8.270 nan 0.000 0.435 166 A N 0.463 123.305 122.820 0.037 0.000 1.877 166 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 166 A C 2.226 179.886 177.584 0.127 0.000 1.186 166 A CA 1.564 53.649 52.037 0.079 0.000 0.620 166 A CB -0.662 18.370 19.000 0.053 0.000 0.822 166 A HN 0.351 nan 8.150 nan 0.000 0.443 167 L N -0.918 120.395 121.223 0.149 0.000 2.056 167 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 167 L C 3.126 180.223 176.870 0.379 0.000 1.078 167 L CA 0.966 55.970 54.840 0.274 0.000 0.749 167 L CB -0.628 41.603 42.059 0.287 0.000 0.901 167 L HN 0.453 nan 8.230 nan 0.000 0.433 168 A N 0.298 123.278 122.820 0.268 0.000 1.865 168 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 168 A C 2.289 180.042 177.584 0.281 0.000 1.191 168 A CA 1.905 54.123 52.037 0.302 0.000 0.623 168 A CB -0.758 18.343 19.000 0.169 0.000 0.826 168 A HN 0.396 nan 8.150 nan 0.000 0.444 169 I N -0.500 120.167 120.570 0.163 0.000 2.394 169 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 169 I C 2.119 178.407 176.117 0.286 0.000 1.136 169 I CA 1.030 62.426 61.300 0.159 0.000 1.425 169 I CB 0.070 38.104 38.000 0.055 0.000 1.079 169 I HN 0.172 nan 8.210 nan 0.000 0.425 170 V N 0.181 120.239 119.914 0.240 0.000 2.323 170 V HA -0.289 3.831 4.120 -0.000 0.000 0.244 170 V C 2.100 178.294 176.094 0.165 0.000 1.041 170 V CA 1.825 64.225 62.300 0.167 0.000 1.025 170 V CB -0.851 30.996 31.823 0.039 0.000 0.656 170 V HN 0.376 nan 8.190 nan 0.000 0.451 171 Y N -1.490 118.991 120.300 0.303 0.000 2.293 171 Y HA -0.220 4.330 4.550 -0.000 0.000 0.291 171 Y C 2.243 178.357 175.900 0.356 0.000 1.137 171 Y CA 1.716 60.068 58.100 0.420 0.000 1.202 171 Y CB -0.481 38.262 38.460 0.471 0.000 0.990 171 Y HN 0.381 nan 8.280 nan 0.000 0.537 172 W N 0.422 121.699 121.300 -0.038 0.000 2.355 172 W HA -0.195 4.465 4.660 -0.000 0.000 0.309 172 W C 1.713 178.041 176.519 -0.317 0.000 1.206 172 W CA 1.759 58.709 57.345 -0.657 0.000 1.284 172 W CB -0.528 28.571 29.460 -0.603 0.000 1.145 172 W HN -0.032 nan 8.180 nan 0.000 0.502 173 L N 0.129 121.358 121.223 0.010 0.000 2.046 173 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 173 L C 2.531 179.268 176.870 -0.221 0.000 1.077 173 L CA 1.232 55.954 54.840 -0.196 0.000 0.747 173 L CB -0.942 41.170 42.059 0.089 0.000 0.896 173 L HN 0.084 nan 8.230 nan 0.000 0.432 174 L N -0.555 120.672 121.223 0.007 0.000 2.046 174 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 174 L C 2.841 179.719 176.870 0.013 0.000 1.077 174 L CA 1.265 56.173 54.840 0.113 0.000 0.747 174 L CB -0.672 41.611 42.059 0.373 0.000 0.896 174 L HN 0.237 nan 8.230 nan 0.000 0.432 175 A N -0.193 122.604 122.820 -0.039 0.000 1.930 175 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 175 A C 2.431 179.658 177.584 -0.595 0.000 1.175 175 A CA 1.556 53.424 52.037 -0.282 0.000 0.627 175 A CB -0.535 18.491 19.000 0.042 0.000 0.815 175 A HN 0.333 nan 8.150 nan 0.000 0.443 176 R N -0.452 119.323 120.500 -1.208 0.000 2.073 176 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 176 R C 1.847 177.688 176.300 -0.764 0.000 1.134 176 R CA 1.628 56.687 56.100 -1.736 0.000 0.952 176 R CB -0.181 28.942 30.300 -1.961 0.000 0.850 176 R HN 0.428 nan 8.270 nan 0.000 0.433 177 E N 0.591 120.491 120.200 -0.500 0.000 2.106 177 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 177 E C 2.064 178.553 176.600 -0.186 0.000 0.984 177 E CA 1.009 57.247 56.400 -0.270 0.000 0.806 177 E CB -0.138 29.459 29.700 -0.171 0.000 0.750 177 E HN 0.471 nan 8.360 nan 0.000 0.458 178 I N 0.991 121.454 120.570 -0.178 0.000 2.252 178 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 178 I C 2.426 178.480 176.117 -0.104 0.000 1.102 178 I CA 1.001 62.235 61.300 -0.111 0.000 1.385 178 I CB -0.302 37.631 38.000 -0.112 0.000 1.064 178 I HN -0.005 nan 8.210 nan 0.000 0.414 179 A N 0.575 123.314 122.820 -0.134 0.000 1.933 179 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 179 A C 2.363 179.917 177.584 -0.049 0.000 1.175 179 A CA 1.844 53.853 52.037 -0.047 0.000 0.628 179 A CB -0.491 18.540 19.000 0.051 0.000 0.814 179 A HN 0.323 nan 8.150 nan 0.000 0.444 180 K N -0.331 120.005 120.400 -0.107 0.000 2.057 180 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 180 K C 1.738 178.305 176.600 -0.055 0.000 1.049 180 K CA 1.495 57.732 56.287 -0.083 0.000 0.931 180 K CB -0.295 32.129 32.500 -0.126 0.000 0.714 180 K HN 0.509 nan 8.250 nan 0.000 0.440 181 I N 0.665 121.200 120.570 -0.059 0.000 2.454 181 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 181 I C 2.167 178.269 176.117 -0.024 0.000 1.156 181 I CA 1.136 62.414 61.300 -0.037 0.000 1.433 181 I CB -0.126 37.855 38.000 -0.031 0.000 1.082 181 I HN 0.182 nan 8.210 nan 0.000 0.432 182 R N 0.404 120.890 120.500 -0.023 0.000 2.127 182 R HA 0.099 4.439 4.340 -0.000 0.000 0.217 182 R C 1.406 177.702 176.300 -0.006 0.000 1.074 182 R CA 0.838 56.932 56.100 -0.011 0.000 0.991 182 R CB 0.035 30.332 30.300 -0.005 0.000 0.895 182 R HN 0.440 nan 8.270 nan 0.000 0.450 183 G N 1.223 110.019 108.800 -0.008 0.000 2.131 183 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.201 183 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.201 183 G C -0.136 174.769 174.900 0.008 0.000 1.000 183 G CA -0.030 45.069 45.100 -0.003 0.000 0.680 183 G HN 0.352 nan 8.290 nan 0.000 0.514 184 Q N 0.075 119.885 119.800 0.017 0.000 2.222 184 Q HA 0.561 4.901 4.340 -0.000 0.000 0.211 184 Q C 0.191 176.224 176.000 0.054 0.000 1.013 184 Q CA 0.330 56.155 55.803 0.036 0.000 0.993 184 Q CB 0.712 29.480 28.738 0.051 0.000 1.151 184 Q HN 0.604 nan 8.270 nan 0.000 0.544 185 D N 0.709 121.149 120.400 0.066 0.000 2.303 185 D HA 0.389 5.029 4.640 -0.000 0.000 0.236 185 D C -1.686 174.688 176.300 0.122 0.000 1.068 185 D CA -0.388 53.654 54.000 0.069 0.000 0.830 185 D CB 0.671 41.483 40.800 0.020 0.000 1.109 185 D HN 0.380 nan 8.370 nan 0.000 0.496 186 F N 2.491 122.430 119.950 -0.019 0.000 2.403 186 F HA 0.451 4.978 4.527 -0.000 0.000 0.355 186 F C 1.237 177.032 175.800 -0.009 0.000 1.119 186 F CA -0.504 57.500 58.000 0.007 0.000 1.007 186 F CB 2.539 41.513 39.000 -0.043 0.000 1.194 186 F HN 0.309 nan 8.300 nan 0.000 0.443 187 T N 0.885 115.202 114.554 -0.395 0.000 3.091 187 T HA 0.291 4.641 4.350 -0.000 0.000 0.277 187 T C -0.021 174.488 174.700 -0.318 0.000 0.996 187 T CA -0.073 61.865 62.100 -0.269 0.000 0.897 187 T CB -0.749 67.963 68.868 -0.260 0.000 1.109 187 T HN 0.361 nan 8.240 nan 0.000 0.534 188 Y N 3.132 123.177 120.300 -0.425 0.000 2.379 188 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 188 Y C 1.340 177.504 175.900 0.439 0.000 1.238 188 Y CA -0.450 57.629 58.100 -0.036 0.000 1.405 188 Y CB 0.753 39.220 38.460 0.012 0.000 1.310 188 Y HN 0.287 nan 8.280 nan 0.000 0.569 189 S N 0.882 116.883 115.700 0.500 0.000 2.722 189 S HA 0.412 4.882 4.470 -0.000 0.000 0.292 189 S C 0.764 175.303 174.600 -0.102 0.000 1.135 189 S CA -0.792 57.541 58.200 0.220 0.000 1.003 189 S CB 0.902 64.147 63.200 0.075 0.000 1.067 189 S HN 0.670 nan 8.310 nan 0.000 0.546 190 I N 0.685 120.814 120.570 -0.736 0.000 2.286 190 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 190 I C 2.311 178.334 176.117 -0.157 0.000 1.115 190 I CA 1.320 62.153 61.300 -0.780 0.000 1.392 190 I CB -0.512 37.025 38.000 -0.773 0.000 1.065 190 I HN 0.656 nan 8.210 nan 0.000 0.418 191 E N 0.957 121.103 120.200 -0.089 0.000 2.118 191 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 191 E C 1.666 178.332 176.600 0.110 0.000 0.992 191 E CA 1.161 57.568 56.400 0.011 0.000 0.804 191 E CB -0.287 29.413 29.700 0.001 0.000 0.741 191 E HN 0.414 nan 8.360 nan 0.000 0.458 192 D N -0.832 119.693 120.400 0.208 0.000 2.309 192 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 192 D C 0.946 177.388 176.300 0.237 0.000 0.968 192 D CA 0.761 54.917 54.000 0.260 0.000 0.882 192 D CB -0.019 41.036 40.800 0.425 0.000 0.918 192 D HN 0.217 nan 8.370 nan 0.000 0.503 193 F N 0.723 120.725 119.950 0.086 0.000 2.714 193 F HA 0.165 4.692 4.527 0.000 0.000 0.294 193 F C 1.147 176.983 175.800 0.061 0.000 1.120 193 F CA -0.345 57.715 58.000 0.099 0.000 1.398 193 F CB 0.234 39.378 39.000 0.240 0.000 1.120 193 F HN -0.244 nan 8.300 nan 0.000 0.589 194 E N 1.392 121.711 120.200 0.198 0.000 2.324 194 E HA 0.398 4.748 4.350 -0.000 0.000 0.271 194 E C 0.056 176.697 176.600 0.069 0.000 1.028 194 E CA -0.454 56.011 56.400 0.109 0.000 0.890 194 E CB 0.807 30.539 29.700 0.053 0.000 1.004 194 E HN 0.168 nan 8.360 nan 0.000 0.431 195 A N 4.454 127.320 122.820 0.077 0.000 2.466 195 A HA 0.062 4.382 4.320 -0.000 0.000 0.238 195 A C -0.117 177.516 177.584 0.080 0.000 1.074 195 A CA -0.182 51.910 52.037 0.092 0.000 0.774 195 A CB 0.310 19.429 19.000 0.199 0.000 1.015 195 A HN 0.703 nan 8.150 nan 0.000 0.498 196 E N -0.050 120.193 120.200 0.072 0.000 2.342 196 E HA 0.647 4.997 4.350 -0.000 0.000 0.257 196 E C -0.205 176.452 176.600 0.096 0.000 1.150 196 E CA -0.193 56.242 56.400 0.058 0.000 0.926 196 E CB 0.582 30.303 29.700 0.035 0.000 1.074 196 E HN 0.538 nan 8.360 nan 0.000 0.449 197 L N 0.000 121.265 121.223 0.071 0.000 2.949 197 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 197 L CA 0.000 54.893 54.840 0.088 0.000 0.813 197 L CB 0.000 42.100 42.059 0.068 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502