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 3nn3_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKAKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 D N 1.027 121.422 120.400 -0.008 0.000 2.265 2 D HA -0.209 4.435 4.640 0.006 0.000 0.208 2 D C 1.626 177.918 176.300 -0.014 0.000 0.977 2 D CA 1.218 55.212 54.000 -0.009 0.000 0.871 2 D CB -0.401 40.396 40.800 -0.006 0.000 0.925 2 D HN 0.610 nan 8.370 nan 0.000 0.485 3 R N 0.724 121.216 120.500 -0.014 0.000 2.091 3 R HA -0.195 4.149 4.340 0.006 0.000 0.238 3 R C 2.098 178.380 176.300 -0.030 0.000 1.136 3 R CA 1.635 57.725 56.100 -0.017 0.000 0.959 3 R CB -0.030 30.263 30.300 -0.012 0.000 0.856 3 R HN 0.054 nan 8.270 nan 0.000 0.437 4 E N 0.396 120.581 120.200 -0.025 0.000 2.152 4 E HA -0.125 4.228 4.350 0.006 0.000 0.192 4 E C 1.575 178.147 176.600 -0.046 0.000 0.983 4 E CA 1.335 57.716 56.400 -0.031 0.000 0.818 4 E CB 0.192 29.883 29.700 -0.015 0.000 0.758 4 E HN 0.256 nan 8.360 nan 0.000 0.467 5 K N -0.097 120.281 120.400 -0.036 0.000 2.063 5 K HA -0.129 4.194 4.320 0.006 0.000 0.208 5 K C 2.105 178.671 176.600 -0.056 0.000 1.048 5 K CA 1.427 57.693 56.287 -0.036 0.000 0.928 5 K CB -0.210 32.278 32.500 -0.020 0.000 0.713 5 K HN 0.195 nan 8.250 nan 0.000 0.442 6 L N 0.691 121.876 121.223 -0.064 0.000 2.083 6 L HA -0.172 4.172 4.340 0.006 0.000 0.209 6 L C 2.279 178.991 176.870 -0.264 0.000 1.083 6 L CA 0.954 55.734 54.840 -0.099 0.000 0.752 6 L CB -0.299 41.732 42.059 -0.047 0.000 0.899 6 L HN 0.168 nan 8.230 nan 0.000 0.433 7 L N -0.907 120.159 121.223 -0.261 0.000 2.240 7 L HA -0.106 4.238 4.340 0.006 0.000 0.211 7 L C 2.467 179.218 176.870 -0.198 0.000 1.106 7 L CA 1.553 56.189 54.840 -0.339 0.000 0.793 7 L CB -0.273 41.686 42.059 -0.166 0.000 0.927 7 L HN 0.475 nan 8.230 nan 0.000 0.446 8 T N -5.340 109.141 114.554 -0.121 0.000 3.058 8 T HA 0.121 4.475 4.350 0.006 0.000 0.247 8 T C 0.799 175.460 174.700 -0.064 0.000 0.987 8 T CA -0.451 61.605 62.100 -0.074 0.000 1.062 8 T CB -0.027 68.817 68.868 -0.040 0.000 1.048 8 T HN 0.056 nan 8.240 nan 0.000 0.468 9 E N 2.690 122.856 120.200 -0.057 0.000 2.438 9 E HA 0.303 4.657 4.350 0.006 0.000 0.261 9 E C 0.175 176.749 176.600 -0.045 0.000 1.103 9 E CA -0.063 56.312 56.400 -0.042 0.000 0.959 9 E CB 0.513 30.195 29.700 -0.031 0.000 0.958 9 E HN 0.632 nan 8.360 nan 0.000 0.447 10 S N 0.129 115.806 115.700 -0.038 0.000 2.632 10 S HA 0.501 4.975 4.470 0.006 0.000 0.267 10 S C 1.065 175.636 174.600 -0.048 0.000 1.276 10 S CA -0.180 57.994 58.200 -0.044 0.000 0.998 10 S CB 1.463 64.636 63.200 -0.045 0.000 0.953 10 S HN 0.855 nan 8.310 nan 0.000 0.547 11 G N -0.289 108.465 108.800 -0.077 0.000 2.241 11 G HA2 -0.240 3.723 3.960 0.006 0.000 0.244 11 G HA3 -0.240 3.723 3.960 0.006 0.000 0.244 11 G C 0.049 174.875 174.900 -0.123 0.000 0.998 11 G CA -0.051 44.990 45.100 -0.099 0.000 0.621 11 G HN 1.205 nan 8.290 nan 0.000 0.519 12 V N 1.782 121.663 119.914 -0.054 0.000 2.555 12 V HA 0.455 4.579 4.120 0.006 0.000 0.286 12 V C 0.543 176.659 176.094 0.037 0.000 1.044 12 V CA -0.428 61.896 62.300 0.040 0.000 1.026 12 V CB 0.540 32.396 31.823 0.056 0.000 0.981 12 V HN 0.247 nan 8.190 nan 0.000 0.480 13 Y N 2.274 122.666 120.300 0.154 0.000 2.299 13 Y HA 0.584 5.138 4.550 0.006 0.000 0.326 13 Y C 0.886 176.904 175.900 0.197 0.000 1.164 13 Y CA 0.078 58.284 58.100 0.176 0.000 1.234 13 Y CB 1.366 39.889 38.460 0.105 0.000 1.219 13 Y HN 0.704 nan 8.280 nan 0.000 0.497 14 G N 1.383 110.371 108.800 0.314 0.000 2.544 14 G HA2 0.546 4.509 3.960 0.006 0.000 0.313 14 G HA3 0.546 4.509 3.960 0.006 0.000 0.313 14 G C -1.161 173.617 174.900 -0.203 0.000 1.316 14 G CA -0.612 44.460 45.100 -0.046 0.000 0.944 14 G HN 0.480 nan 8.290 nan 0.000 0.489 15 T N 1.601 115.934 114.554 -0.368 0.000 2.841 15 T HA 0.539 4.893 4.350 0.006 0.000 0.283 15 T C -1.166 173.209 174.700 -0.542 0.000 1.000 15 T CA -0.155 61.790 62.100 -0.258 0.000 0.977 15 T CB 1.081 69.933 68.868 -0.025 0.000 0.979 15 T HN 0.269 nan 8.240 nan 0.000 0.446 16 F N 2.057 121.840 119.950 -0.278 0.000 2.402 16 F HA 0.670 5.201 4.527 0.007 0.000 0.355 16 F C 0.347 176.015 175.800 -0.219 0.000 1.123 16 F CA -0.801 57.062 58.000 -0.228 0.000 1.021 16 F CB 1.397 40.250 39.000 -0.245 0.000 1.160 16 F HN 0.632 nan 8.300 nan 0.000 0.451 17 A N 2.566 125.353 122.820 -0.055 0.000 2.335 17 A HA 0.725 5.049 4.320 0.006 0.000 0.304 17 A C -0.506 176.825 177.584 -0.421 0.000 1.118 17 A CA -0.551 51.346 52.037 -0.233 0.000 0.757 17 A CB 1.182 20.137 19.000 -0.075 0.000 1.188 17 A HN 0.575 nan 8.150 nan 0.000 0.460 18 T N 1.911 116.082 114.554 -0.637 0.000 2.895 18 T HA 0.768 5.122 4.350 0.006 0.000 0.283 18 T C -1.171 172.979 174.700 -0.918 0.000 1.014 18 T CA 0.157 61.942 62.100 -0.524 0.000 1.037 18 T CB 0.178 68.894 68.868 -0.254 0.000 1.006 18 T HN 0.375 nan 8.240 nan 0.000 0.468 19 F N 1.169 121.060 119.950 -0.098 0.000 2.613 19 F HA 0.534 5.065 4.527 0.007 0.000 0.310 19 F C 0.054 175.796 175.800 -0.095 0.000 1.085 19 F CA -0.997 56.942 58.000 -0.101 0.000 0.945 19 F CB 2.212 41.131 39.000 -0.135 0.000 1.298 19 F HN 0.292 nan 8.300 nan 0.000 0.455 20 Q N 1.834 121.695 119.800 0.101 0.000 2.356 20 Q HA 0.606 4.950 4.340 0.006 0.000 0.270 20 Q C -1.402 174.566 176.000 -0.054 0.000 1.058 20 Q CA -1.265 54.555 55.803 0.028 0.000 0.802 20 Q CB 2.663 31.437 28.738 0.060 0.000 1.303 20 Q HN 0.721 nan 8.270 nan 0.000 0.444 21 M N 3.103 122.621 119.600 -0.136 0.000 2.180 21 M HA 0.229 4.713 4.480 0.006 0.000 0.358 21 M C -1.029 175.230 176.300 -0.068 0.000 1.233 21 M CA 0.039 55.187 55.300 -0.253 0.000 1.114 21 M CB 0.687 32.982 32.600 -0.509 0.000 1.594 21 M HN 0.468 nan 8.290 nan 0.000 0.467 22 D N 2.967 123.353 120.400 -0.024 0.000 2.378 22 D HA 0.006 4.649 4.640 0.006 0.000 0.238 22 D C 1.235 177.638 176.300 0.171 0.000 1.180 22 D CA 0.160 54.220 54.000 0.101 0.000 0.895 22 D CB 0.403 41.299 40.800 0.160 0.000 1.192 22 D HN 0.622 nan 8.370 nan 0.000 0.438 23 H N 0.868 120.080 119.070 0.237 0.000 2.290 23 H HA -0.132 4.428 4.556 0.006 0.000 0.298 23 H C 1.358 176.869 175.328 0.306 0.000 1.087 23 H CA 1.587 57.825 56.048 0.317 0.000 1.291 23 H CB 0.158 30.043 29.762 0.205 0.000 1.369 23 H HN 0.594 nan 8.280 nan 0.000 0.492 24 D N 0.513 121.096 120.400 0.305 0.000 2.351 24 D HA -0.185 4.458 4.640 0.006 0.000 0.216 24 D C 2.003 178.300 176.300 -0.006 0.000 0.968 24 D CA 0.274 54.368 54.000 0.156 0.000 0.899 24 D CB -0.832 40.040 40.800 0.121 0.000 0.907 24 D HN 0.537 nan 8.370 nan 0.000 0.514 25 W N 1.280 122.422 121.300 -0.263 0.000 2.338 25 W HA -0.230 4.434 4.660 0.007 0.000 0.304 25 W C 0.878 177.126 176.519 -0.451 0.000 1.212 25 W CA 0.926 57.924 57.345 -0.579 0.000 1.264 25 W CB -0.720 28.336 29.460 -0.674 0.000 1.142 25 W HN 0.054 nan 8.180 nan 0.000 0.512 26 W N 1.265 122.544 121.300 -0.034 0.000 2.595 26 W HA -0.083 4.580 4.660 0.006 0.000 0.257 26 W C 1.859 178.293 176.519 -0.142 0.000 1.267 26 W CA 0.739 58.016 57.345 -0.114 0.000 1.300 26 W CB -0.760 28.739 29.460 0.065 0.000 1.120 26 W HN -0.179 nan 8.180 nan 0.000 0.618 27 D N 0.595 121.027 120.400 0.052 0.000 2.350 27 D HA -0.023 4.621 4.640 0.006 0.000 0.216 27 D C 0.664 176.895 176.300 -0.114 0.000 0.968 27 D CA 0.796 54.791 54.000 -0.008 0.000 0.894 27 D CB -0.323 40.484 40.800 0.011 0.000 0.909 27 D HN 0.135 nan 8.370 nan 0.000 0.520 28 L N 2.411 123.471 121.223 -0.272 0.000 2.371 28 L HA 0.226 4.570 4.340 0.006 0.000 0.272 28 L C -1.914 174.786 176.870 -0.283 0.000 1.124 28 L CA -1.772 52.869 54.840 -0.331 0.000 0.816 28 L CB 0.395 42.123 42.059 -0.553 0.000 1.129 28 L HN -0.185 nan 8.230 nan 0.000 0.448 29 P HA 0.006 nan 4.420 nan 0.000 0.269 29 P C 0.646 177.850 177.300 -0.161 0.000 1.215 29 P CA -0.205 62.817 63.100 -0.131 0.000 0.780 29 P CB 0.778 32.426 31.700 -0.088 0.000 0.898 30 G N 1.963 110.708 108.800 -0.092 0.000 2.462 30 G HA2 -0.228 3.736 3.960 0.006 0.000 0.220 30 G HA3 -0.228 3.736 3.960 0.006 0.000 0.220 30 G C 1.183 176.046 174.900 -0.061 0.000 1.121 30 G CA 0.418 45.478 45.100 -0.066 0.000 0.758 30 G HN 0.559 nan 8.290 nan 0.000 0.559 31 E N 1.210 121.375 120.200 -0.057 0.000 2.007 31 E HA -0.173 4.181 4.350 0.006 0.000 0.194 31 E C 2.973 179.538 176.600 -0.057 0.000 0.999 31 E CA 1.632 58.007 56.400 -0.041 0.000 0.811 31 E CB -0.511 29.170 29.700 -0.032 0.000 0.762 31 E HN 0.565 nan 8.360 nan 0.000 0.450 32 S N 1.330 116.975 115.700 -0.092 0.000 2.402 32 S HA -0.184 4.290 4.470 0.006 0.000 0.233 32 S C 2.001 176.521 174.600 -0.133 0.000 1.030 32 S CA 1.014 59.153 58.200 -0.102 0.000 1.003 32 S CB -0.373 62.750 63.200 -0.129 0.000 0.813 32 S HN 0.154 nan 8.310 nan 0.000 0.477 33 R N 0.486 120.845 120.500 -0.235 0.000 2.075 33 R HA 0.028 4.371 4.340 0.006 0.000 0.232 33 R C 2.334 178.658 176.300 0.039 0.000 1.126 33 R CA 1.469 57.408 56.100 -0.269 0.000 0.963 33 R CB -0.693 29.334 30.300 -0.455 0.000 0.858 33 R HN 0.385 nan 8.270 nan 0.000 0.435 34 V N 1.246 121.176 119.914 0.027 0.000 2.427 34 V HA -0.215 3.909 4.120 0.006 0.000 0.248 34 V C 2.226 178.360 176.094 0.067 0.000 1.051 34 V CA 1.511 63.853 62.300 0.071 0.000 1.048 34 V CB -0.372 31.480 31.823 0.049 0.000 0.666 34 V HN 0.279 nan 8.190 nan 0.000 0.456 35 I N 0.133 120.726 120.570 0.039 0.000 2.163 35 I HA -0.262 3.912 4.170 0.006 0.000 0.243 35 I C 2.586 178.742 176.117 0.065 0.000 1.085 35 I CA 1.803 63.127 61.300 0.039 0.000 1.347 35 I CB -0.327 37.684 38.000 0.017 0.000 1.044 35 I HN 0.269 nan 8.210 nan 0.000 0.408 36 S N 0.296 116.051 115.700 0.092 0.000 2.382 36 S HA -0.162 4.311 4.470 0.006 0.000 0.228 36 S C 2.087 176.770 174.600 0.138 0.000 1.027 36 S CA 1.531 59.812 58.200 0.136 0.000 0.991 36 S CB -0.466 62.893 63.200 0.265 0.000 0.823 36 S HN 0.520 nan 8.310 nan 0.000 0.469 37 V N 0.466 120.479 119.914 0.166 0.000 2.515 37 V HA 0.001 4.124 4.120 0.006 0.000 0.250 37 V C 2.245 178.408 176.094 0.114 0.000 1.058 37 V CA 1.425 63.815 62.300 0.149 0.000 1.064 37 V CB -1.366 30.559 31.823 0.170 0.000 0.675 37 V HN 0.390 nan 8.190 nan 0.000 0.461 38 A N 0.197 123.074 122.820 0.094 0.000 1.898 38 A HA -0.202 4.122 4.320 0.006 0.000 0.216 38 A C 2.317 179.945 177.584 0.074 0.000 1.181 38 A CA 1.858 53.941 52.037 0.076 0.000 0.620 38 A CB -0.666 18.370 19.000 0.060 0.000 0.819 38 A HN 0.696 nan 8.150 nan 0.000 0.442 39 E N -0.140 120.100 120.200 0.068 0.000 2.038 39 E HA -0.162 4.192 4.350 0.006 0.000 0.195 39 E C 1.998 178.647 176.600 0.081 0.000 1.000 39 E CA 1.719 58.155 56.400 0.059 0.000 0.803 39 E CB -0.184 29.537 29.700 0.035 0.000 0.750 39 E HN 0.300 nan 8.360 nan 0.000 0.448 40 V N 1.273 121.241 119.914 0.091 0.000 2.255 40 V HA -0.289 3.835 4.120 0.006 0.000 0.247 40 V C 2.511 178.710 176.094 0.175 0.000 1.051 40 V CA 2.232 64.625 62.300 0.155 0.000 1.018 40 V CB -0.555 31.386 31.823 0.196 0.000 0.641 40 V HN 0.225 nan 8.190 nan 0.000 0.445 41 K N 0.777 121.262 120.400 0.140 0.000 2.044 41 K HA -0.173 4.151 4.320 0.006 0.000 0.210 41 K C 2.018 178.683 176.600 0.109 0.000 1.049 41 K CA 1.985 58.342 56.287 0.117 0.000 0.927 41 K CB -1.165 31.391 32.500 0.094 0.000 0.713 41 K HN 0.462 nan 8.250 nan 0.000 0.443 42 G N 0.541 109.402 108.800 0.102 0.000 2.402 42 G HA2 -0.225 3.739 3.960 0.006 0.000 0.216 42 G HA3 -0.225 3.739 3.960 0.006 0.000 0.216 42 G C 1.443 176.423 174.900 0.133 0.000 1.162 42 G CA 0.871 46.028 45.100 0.094 0.000 0.777 42 G HN 0.338 nan 8.290 nan 0.000 0.539 43 L N 0.919 122.248 121.223 0.176 0.000 2.012 43 L HA -0.063 4.281 4.340 0.006 0.000 0.210 43 L C 2.879 179.986 176.870 0.394 0.000 1.073 43 L CA 1.603 56.611 54.840 0.280 0.000 0.748 43 L CB -0.589 41.627 42.059 0.261 0.000 0.891 43 L HN 0.077 nan 8.230 nan 0.000 0.431 44 V N -0.194 119.905 119.914 0.309 0.000 2.332 44 V HA -0.316 3.808 4.120 0.006 0.000 0.248 44 V C 2.622 178.802 176.094 0.144 0.000 1.055 44 V CA 2.136 64.570 62.300 0.223 0.000 1.038 44 V CB -0.690 31.170 31.823 0.061 0.000 0.651 44 V HN 0.597 nan 8.190 nan 0.000 0.450 45 E N -0.474 119.792 120.200 0.110 0.000 2.153 45 E HA -0.282 4.072 4.350 0.006 0.000 0.194 45 E C 2.289 178.923 176.600 0.057 0.000 0.988 45 E CA 1.176 57.613 56.400 0.062 0.000 0.811 45 E CB -0.025 29.701 29.700 0.044 0.000 0.746 45 E HN 0.671 nan 8.360 nan 0.000 0.466 46 Q N -0.864 118.990 119.800 0.090 0.000 2.167 46 Q HA -0.156 4.187 4.340 0.006 0.000 0.202 46 Q C 1.005 176.940 176.000 -0.109 0.000 0.970 46 Q CA 1.255 57.054 55.803 -0.007 0.000 0.855 46 Q CB -0.021 28.719 28.738 0.004 0.000 0.911 46 Q HN 0.375 nan 8.270 nan 0.000 0.438 47 W N -0.045 121.256 121.300 0.002 0.000 3.290 47 W HA 0.064 4.728 4.660 0.007 0.000 0.287 47 W C 2.287 178.743 176.519 -0.105 0.000 1.288 47 W CA 0.625 57.944 57.345 -0.044 0.000 1.725 47 W CB 0.251 29.674 29.460 -0.061 0.000 1.103 47 W HN 0.208 nan 8.180 nan 0.000 0.670 48 S N -0.773 114.968 115.700 0.067 0.000 2.440 48 S HA -0.151 4.323 4.470 0.006 0.000 0.238 48 S C 2.076 176.674 174.600 -0.004 0.000 1.010 48 S CA 1.418 59.621 58.200 0.006 0.000 0.972 48 S CB -0.941 62.254 63.200 -0.009 0.000 0.774 48 S HN 0.265 nan 8.310 nan 0.000 0.501 49 G N 1.331 110.120 108.800 -0.019 0.000 2.421 49 G HA2 -0.111 3.852 3.960 0.006 0.000 0.216 49 G HA3 -0.111 3.852 3.960 0.006 0.000 0.216 49 G C 1.536 176.437 174.900 0.002 0.000 1.171 49 G CA 0.812 45.894 45.100 -0.029 0.000 0.775 49 G HN 0.568 nan 8.290 nan 0.000 0.543 50 K N -0.541 119.885 120.400 0.044 0.000 2.354 50 K HA 0.343 4.666 4.320 0.006 0.000 0.194 50 K C 0.525 177.197 176.600 0.119 0.000 1.045 50 K CA -0.014 56.332 56.287 0.100 0.000 1.026 50 K CB 0.197 32.794 32.500 0.162 0.000 0.866 50 K HN 0.524 nan 8.250 nan 0.000 0.530 51 I N -2.207 118.414 120.570 0.084 0.000 3.004 51 I HA 0.404 4.578 4.170 0.006 0.000 0.305 51 I C -1.926 174.138 176.117 -0.088 0.000 1.312 51 I CA -1.435 59.857 61.300 -0.015 0.000 0.992 51 I CB 1.744 39.676 38.000 -0.112 0.000 1.282 51 I HN -0.294 nan 8.210 nan 0.000 0.449 52 L N 4.490 125.655 121.223 -0.097 0.000 2.322 52 L HA 0.755 5.099 4.340 0.006 0.000 0.281 52 L C -1.200 175.532 176.870 -0.230 0.000 1.014 52 L CA -0.472 54.303 54.840 -0.109 0.000 0.815 52 L CB 1.711 43.779 42.059 0.015 0.000 1.247 52 L HN 0.537 nan 8.230 nan 0.000 0.421 53 V N 4.742 124.463 119.914 -0.320 0.000 2.540 53 V HA 0.578 4.702 4.120 0.006 0.000 0.302 53 V C -0.514 175.387 176.094 -0.322 0.000 1.035 53 V CA -0.624 61.400 62.300 -0.460 0.000 0.873 53 V CB 1.882 33.246 31.823 -0.766 0.000 0.992 53 V HN 0.811 nan 8.190 nan 0.000 0.428 54 E N 1.990 122.031 120.200 -0.265 0.000 2.288 54 E HA 0.716 5.070 4.350 0.006 0.000 0.268 54 E C -1.195 175.289 176.600 -0.194 0.000 0.885 54 E CA -0.615 55.649 56.400 -0.227 0.000 0.767 54 E CB 2.431 32.020 29.700 -0.185 0.000 1.220 54 E HN 0.637 nan 8.360 nan 0.000 0.427 55 S N 1.050 116.559 115.700 -0.318 0.000 2.566 55 S HA 0.634 5.107 4.470 0.006 0.000 0.298 55 S C -1.385 172.931 174.600 -0.473 0.000 1.083 55 S CA -0.729 57.424 58.200 -0.079 0.000 0.978 55 S CB 0.665 63.953 63.200 0.147 0.000 1.073 55 S HN 0.365 nan 8.310 nan 0.000 0.491 56 Y N 0.575 120.970 120.300 0.159 0.000 2.470 56 Y HA 0.479 5.033 4.550 0.007 0.000 0.341 56 Y C -0.713 175.254 175.900 0.111 0.000 1.021 56 Y CA -1.009 57.170 58.100 0.132 0.000 1.025 56 Y CB 1.108 39.660 38.460 0.154 0.000 1.266 56 Y HN 0.499 nan 8.280 nan 0.000 0.448 57 L N 3.875 125.236 121.223 0.229 0.000 2.295 57 L HA 0.309 4.653 4.340 0.006 0.000 0.288 57 L C -0.384 176.593 176.870 0.177 0.000 1.079 57 L CA 0.174 55.123 54.840 0.183 0.000 0.830 57 L CB 0.309 42.441 42.059 0.122 0.000 1.200 57 L HN 0.782 nan 8.230 nan 0.000 0.438 58 L N 3.700 125.024 121.223 0.169 0.000 2.477 58 L HA 0.282 4.626 4.340 0.006 0.000 0.220 58 L C 1.162 178.099 176.870 0.112 0.000 1.106 58 L CA 0.429 55.346 54.840 0.129 0.000 0.851 58 L CB -0.651 41.470 42.059 0.103 0.000 0.994 58 L HN 0.580 nan 8.230 nan 0.000 0.462 59 R N 0.142 120.726 120.500 0.141 0.000 2.484 59 R HA 0.301 4.645 4.340 0.006 0.000 0.293 59 R C 1.166 177.513 176.300 0.078 0.000 1.023 59 R CA 1.039 57.216 56.100 0.128 0.000 1.037 59 R CB -0.015 30.400 30.300 0.191 0.000 0.951 59 R HN 0.349 nan 8.270 nan 0.000 0.418 60 G N 3.186 112.017 108.800 0.051 0.000 2.199 60 G HA2 -0.269 3.695 3.960 0.006 0.000 0.254 60 G HA3 -0.269 3.695 3.960 0.006 0.000 0.254 60 G C 0.383 175.303 174.900 0.032 0.000 0.982 60 G CA 0.340 45.458 45.100 0.031 0.000 0.632 60 G HN 0.563 nan 8.290 nan 0.000 0.529 61 L N -0.430 120.820 121.223 0.044 0.000 2.586 61 L HA 0.324 4.668 4.340 0.006 0.000 0.204 61 L C 1.019 177.903 176.870 0.024 0.000 1.053 61 L CA 0.698 55.563 54.840 0.043 0.000 0.856 61 L CB 0.275 42.380 42.059 0.077 0.000 1.192 61 L HN 0.166 nan 8.230 nan 0.000 0.484 62 S N 0.805 116.522 115.700 0.028 0.000 2.489 62 S HA 0.155 4.629 4.470 0.006 0.000 0.291 62 S C -0.628 173.973 174.600 0.001 0.000 1.151 62 S CA -0.644 57.566 58.200 0.016 0.000 1.082 62 S CB 1.579 64.793 63.200 0.023 0.000 1.019 62 S HN 0.205 nan 8.310 nan 0.000 0.492 63 D N 1.595 121.987 120.400 -0.014 0.000 2.443 63 D HA -0.049 4.594 4.640 0.006 0.000 0.239 63 D C -0.102 176.188 176.300 -0.016 0.000 1.136 63 D CA 0.396 54.346 54.000 -0.083 0.000 0.879 63 D CB 0.121 40.895 40.800 -0.043 0.000 1.195 63 D HN 0.798 nan 8.370 nan 0.000 0.443 64 H N -0.062 119.027 119.070 0.032 0.000 2.741 64 H HA -0.104 4.455 4.556 0.006 0.000 0.305 64 H C -0.500 174.842 175.328 0.023 0.000 1.169 64 H CA 0.958 57.024 56.048 0.030 0.000 1.144 64 H CB -1.493 28.284 29.762 0.025 0.000 1.397 64 H HN 0.599 nan 8.280 nan 0.000 0.409 65 A N -0.312 122.557 122.820 0.083 0.000 2.488 65 A HA 0.492 4.815 4.320 0.006 0.000 0.295 65 A C -0.026 177.611 177.584 0.087 0.000 1.045 65 A CA -0.563 51.516 52.037 0.070 0.000 0.703 65 A CB 1.473 20.500 19.000 0.045 0.000 1.271 65 A HN 0.124 nan 8.150 nan 0.000 0.400 66 D N 0.347 120.807 120.400 0.100 0.000 2.463 66 D HA 0.222 4.865 4.640 0.006 0.000 0.237 66 D C -0.037 176.368 176.300 0.175 0.000 1.013 66 D CA 0.900 55.005 54.000 0.175 0.000 0.910 66 D CB 0.621 41.522 40.800 0.167 0.000 1.080 66 D HN 0.406 nan 8.370 nan 0.000 0.498 67 L N 0.252 121.535 121.223 0.100 0.000 2.422 67 L HA 0.538 4.882 4.340 0.006 0.000 0.264 67 L C -1.654 175.243 176.870 0.045 0.000 0.984 67 L CA -0.499 54.381 54.840 0.067 0.000 0.819 67 L CB 2.680 44.706 42.059 -0.055 0.000 1.330 67 L HN -0.198 nan 8.230 nan 0.000 0.410 68 M N 3.328 122.967 119.600 0.066 0.000 2.457 68 M HA 0.567 5.051 4.480 0.006 0.000 0.300 68 M C -1.860 174.558 176.300 0.196 0.000 1.141 68 M CA -0.421 54.935 55.300 0.093 0.000 0.901 68 M CB 1.707 34.405 32.600 0.163 0.000 1.687 68 M HN 0.513 nan 8.290 nan 0.000 0.449 69 F N 2.579 122.636 119.950 0.177 0.000 2.450 69 F HA 0.582 5.112 4.527 0.006 0.000 0.332 69 F C 0.067 175.830 175.800 -0.060 0.000 1.093 69 F CA -0.846 57.196 58.000 0.069 0.000 1.003 69 F CB 1.443 40.431 39.000 -0.019 0.000 1.151 69 F HN 0.507 nan 8.300 nan 0.000 0.474 70 R N 2.394 122.947 120.500 0.088 0.000 2.265 70 R HA 0.701 5.045 4.340 0.006 0.000 0.328 70 R C -2.059 173.892 176.300 -0.582 0.000 0.969 70 R CA -0.341 55.447 56.100 -0.520 0.000 0.832 70 R CB 1.027 30.994 30.300 -0.555 0.000 1.139 70 R HN 0.508 nan 8.270 nan 0.000 0.457 71 V N 5.076 124.589 119.914 -0.667 0.000 2.378 71 V HA 0.286 4.410 4.120 0.006 0.000 0.288 71 V C -0.676 175.094 176.094 -0.539 0.000 1.016 71 V CA -0.838 61.146 62.300 -0.527 0.000 0.840 71 V CB 1.292 32.926 31.823 -0.316 0.000 0.994 71 V HN 0.846 nan 8.190 nan 0.000 0.431 72 H N 2.862 121.827 119.070 -0.175 0.000 2.489 72 H HA 0.820 5.379 4.556 0.006 0.000 0.322 72 H C 0.187 175.489 175.328 -0.042 0.000 1.091 72 H CA 0.174 56.179 56.048 -0.071 0.000 1.291 72 H CB 1.613 31.349 29.762 -0.043 0.000 1.436 72 H HN 0.916 nan 8.280 nan 0.000 0.480 73 A N 2.161 125.073 122.820 0.154 0.000 2.594 73 A HA 0.389 4.713 4.320 0.006 0.000 0.295 73 A C 0.395 178.098 177.584 0.197 0.000 1.071 73 A CA -0.947 51.163 52.037 0.121 0.000 0.685 73 A CB 1.538 20.573 19.000 0.057 0.000 1.285 73 A HN 0.678 nan 8.150 nan 0.000 0.405 74 R N 0.150 120.748 120.500 0.163 0.000 2.200 74 R HA 0.060 4.403 4.340 0.006 0.000 0.208 74 R C 0.541 176.978 176.300 0.229 0.000 1.033 74 R CA 1.554 57.776 56.100 0.204 0.000 1.000 74 R CB -0.133 30.242 30.300 0.125 0.000 0.906 74 R HN 0.927 nan 8.270 nan 0.000 0.462 75 T N -3.379 111.227 114.554 0.087 0.000 2.909 75 T HA 0.385 4.739 4.350 0.006 0.000 0.299 75 T C 0.939 175.525 174.700 -0.191 0.000 1.073 75 T CA -0.778 61.267 62.100 -0.092 0.000 0.999 75 T CB 1.860 70.704 68.868 -0.040 0.000 1.098 75 T HN -0.097 nan 8.240 nan 0.000 0.477 76 L N 1.630 122.605 121.223 -0.413 0.000 2.395 76 L HA 0.017 4.361 4.340 0.006 0.000 0.218 76 L C 2.821 179.591 176.870 -0.167 0.000 1.130 76 L CA 0.478 55.130 54.840 -0.314 0.000 0.826 76 L CB -0.523 41.257 42.059 -0.466 0.000 0.941 76 L HN 0.777 nan 8.230 nan 0.000 0.451 77 S N 0.246 115.870 115.700 -0.127 0.000 2.359 77 S HA -0.222 4.251 4.470 0.006 0.000 0.223 77 S C 1.468 176.072 174.600 0.006 0.000 1.039 77 S CA 1.807 59.979 58.200 -0.045 0.000 1.042 77 S CB -0.185 63.007 63.200 -0.013 0.000 0.915 77 S HN 0.478 nan 8.310 nan 0.000 0.439 78 D N 0.607 121.030 120.400 0.038 0.000 2.117 78 D HA -0.047 4.597 4.640 0.006 0.000 0.197 78 D C 2.107 178.365 176.300 -0.070 0.000 0.987 78 D CA 1.228 55.296 54.000 0.114 0.000 0.829 78 D CB -0.838 40.083 40.800 0.202 0.000 0.961 78 D HN 0.329 nan 8.370 nan 0.000 0.460 79 T N 0.610 115.126 114.554 -0.062 0.000 2.788 79 T HA -0.176 4.178 4.350 0.006 0.000 0.268 79 T C 1.863 176.542 174.700 -0.036 0.000 1.044 79 T CA 1.135 63.199 62.100 -0.059 0.000 1.139 79 T CB -0.138 68.720 68.868 -0.017 0.000 0.867 79 T HN 0.216 nan 8.240 nan 0.000 0.454 80 Q N 0.461 120.236 119.800 -0.041 0.000 2.030 80 Q HA -0.192 4.151 4.340 0.006 0.000 0.204 80 Q C 2.495 178.460 176.000 -0.059 0.000 0.986 80 Q CA 1.332 57.117 55.803 -0.029 0.000 0.843 80 Q CB -0.039 28.681 28.738 -0.030 0.000 0.904 80 Q HN 0.429 nan 8.270 nan 0.000 0.420 81 Q N -0.242 119.518 119.800 -0.066 0.000 2.077 81 Q HA -0.207 4.137 4.340 0.006 0.000 0.206 81 Q C 1.959 177.803 176.000 -0.259 0.000 0.989 81 Q CA 1.565 57.339 55.803 -0.049 0.000 0.853 81 Q CB -0.674 28.163 28.738 0.165 0.000 0.907 81 Q HN 0.437 nan 8.270 nan 0.000 0.418 82 F N 1.353 120.835 119.950 -0.781 0.000 2.075 82 F HA -0.179 4.351 4.527 0.006 0.000 0.297 82 F C 2.124 177.706 175.800 -0.364 0.000 1.113 82 F CA 1.227 58.642 58.000 -0.976 0.000 1.218 82 F CB -0.462 37.857 39.000 -1.134 0.000 0.984 82 F HN -0.039 nan 8.300 nan 0.000 0.472 83 L N -0.407 120.598 121.223 -0.363 0.000 2.083 83 L HA -0.235 4.109 4.340 0.006 0.000 0.209 83 L C 2.812 179.600 176.870 -0.137 0.000 1.083 83 L CA 1.600 56.301 54.840 -0.232 0.000 0.752 83 L CB -0.955 41.136 42.059 0.053 0.000 0.899 83 L HN 0.355 nan 8.230 nan 0.000 0.433 84 S N -0.171 115.458 115.700 -0.118 0.000 2.355 84 S HA -0.179 4.295 4.470 0.006 0.000 0.222 84 S C 2.177 176.711 174.600 -0.110 0.000 1.031 84 S CA 1.178 59.334 58.200 -0.074 0.000 0.993 84 S CB -0.098 63.079 63.200 -0.040 0.000 0.859 84 S HN 0.411 nan 8.310 nan 0.000 0.453 85 A N 0.992 123.728 122.820 -0.139 0.000 1.883 85 A HA -0.052 4.271 4.320 0.006 0.000 0.217 85 A C 2.039 179.514 177.584 -0.181 0.000 1.186 85 A CA 1.855 53.827 52.037 -0.108 0.000 0.624 85 A CB -1.318 17.668 19.000 -0.023 0.000 0.822 85 A HN 0.719 nan 8.150 nan 0.000 0.444 86 F N 0.188 119.845 119.950 -0.490 0.000 2.095 86 F HA -0.180 4.350 4.527 0.006 0.000 0.298 86 F C 2.242 177.839 175.800 -0.338 0.000 1.104 86 F CA 2.186 59.898 58.000 -0.480 0.000 1.232 86 F CB -0.305 38.274 39.000 -0.703 0.000 0.987 86 F HN 0.160 nan 8.300 nan 0.000 0.475 87 M N -0.227 119.179 119.600 -0.324 0.000 2.460 87 M HA -0.058 4.426 4.480 0.006 0.000 0.263 87 M C 2.164 178.269 176.300 -0.326 0.000 1.071 87 M CA 1.224 56.312 55.300 -0.353 0.000 1.096 87 M CB -0.745 31.802 32.600 -0.088 0.000 1.408 87 M HN 0.368 nan 8.290 nan 0.000 0.463 88 G N -0.078 108.563 108.800 -0.266 0.000 2.603 88 G HA2 -0.047 3.917 3.960 0.006 0.000 0.214 88 G HA3 -0.047 3.917 3.960 0.006 0.000 0.214 88 G C 0.760 175.526 174.900 -0.223 0.000 1.140 88 G CA 0.402 45.381 45.100 -0.202 0.000 0.800 88 G HN 0.488 nan 8.290 nan 0.000 0.533 89 T N -1.791 112.591 114.554 -0.286 0.000 2.856 89 T HA 0.062 4.416 4.350 0.006 0.000 0.329 89 T C 1.457 176.012 174.700 -0.242 0.000 1.094 89 T CA -0.003 61.954 62.100 -0.238 0.000 1.112 89 T CB 1.365 70.069 68.868 -0.273 0.000 1.009 89 T HN 0.253 nan 8.240 nan 0.000 0.550 90 R N 0.338 120.758 120.500 -0.134 0.000 2.091 90 R HA -0.099 4.245 4.340 0.006 0.000 0.238 90 R C 2.254 178.526 176.300 -0.048 0.000 1.136 90 R CA 1.204 57.255 56.100 -0.082 0.000 0.959 90 R CB -0.441 29.881 30.300 0.036 0.000 0.856 90 R HN 0.702 nan 8.270 nan 0.000 0.437 91 L N 0.530 121.723 121.223 -0.051 0.000 2.012 91 L HA -0.082 4.261 4.340 0.006 0.000 0.210 91 L C 2.101 178.694 176.870 -0.460 0.000 1.073 91 L CA 2.523 57.257 54.840 -0.176 0.000 0.748 91 L CB -1.705 40.193 42.059 -0.268 0.000 0.891 91 L HN 0.383 nan 8.230 nan 0.000 0.431 92 G N -0.096 108.311 108.800 -0.655 0.000 2.432 92 G HA2 -0.254 3.710 3.960 0.006 0.000 0.219 92 G HA3 -0.254 3.710 3.960 0.006 0.000 0.219 92 G C 1.618 176.232 174.900 -0.476 0.000 1.135 92 G CA 0.425 45.046 45.100 -0.798 0.000 0.767 92 G HN 0.452 nan 8.290 nan 0.000 0.550 93 R N -0.295 119.955 120.500 -0.417 0.000 2.237 93 R HA -0.005 4.338 4.340 0.006 0.000 0.219 93 R C 1.079 177.131 176.300 -0.413 0.000 1.080 93 R CA 0.820 56.683 56.100 -0.395 0.000 0.995 93 R CB -0.168 29.863 30.300 -0.448 0.000 0.875 93 R HN 0.425 nan 8.270 nan 0.000 0.462 94 H N -0.097 118.896 119.070 -0.130 0.000 2.505 94 H HA 0.261 4.821 4.556 0.006 0.000 0.289 94 H C 0.284 175.498 175.328 -0.190 0.000 1.052 94 H CA 0.050 56.049 56.048 -0.082 0.000 1.156 94 H CB 0.201 30.009 29.762 0.077 0.000 1.507 94 H HN 0.024 nan 8.280 nan 0.000 0.548 95 L N 0.734 121.860 121.223 -0.163 0.000 2.344 95 L HA 0.349 4.693 4.340 0.006 0.000 0.272 95 L C 0.250 177.109 176.870 -0.018 0.000 1.035 95 L CA -0.547 54.204 54.840 -0.147 0.000 0.807 95 L CB 1.834 43.752 42.059 -0.233 0.000 1.237 95 L HN -0.090 nan 8.230 nan 0.000 0.442 96 T N 0.336 114.916 114.554 0.044 0.000 2.770 96 T HA 0.249 4.602 4.350 0.006 0.000 0.283 96 T C -0.096 174.679 174.700 0.126 0.000 0.988 96 T CA -0.667 61.477 62.100 0.073 0.000 0.957 96 T CB 1.209 70.108 68.868 0.052 0.000 0.930 96 T HN 0.653 nan 8.240 nan 0.000 0.443 97 S N 2.544 118.325 115.700 0.136 0.000 2.510 97 S HA 0.500 4.974 4.470 0.006 0.000 0.279 97 S C 1.051 175.593 174.600 -0.096 0.000 1.284 97 S CA -0.695 57.524 58.200 0.032 0.000 1.059 97 S CB 1.116 64.361 63.200 0.074 0.000 0.901 97 S HN 0.817 nan 8.310 nan 0.000 0.491 98 G N 2.783 111.454 108.800 -0.215 0.000 3.229 98 G HA2 0.592 4.556 3.960 0.006 0.000 0.165 98 G HA3 0.592 4.556 3.960 0.006 0.000 0.165 98 G C 0.501 175.294 174.900 -0.179 0.000 1.753 98 G CA -0.404 44.605 45.100 -0.152 0.000 1.054 98 G HN 1.039 nan 8.290 nan 0.000 0.544 99 G N -1.356 107.342 108.800 -0.170 0.000 2.572 99 G HA2 0.482 4.445 3.960 0.006 0.000 0.261 99 G HA3 0.482 4.445 3.960 0.006 0.000 0.261 99 G C -1.419 173.363 174.900 -0.197 0.000 1.197 99 G CA -0.133 44.879 45.100 -0.147 0.000 0.870 99 G HN 0.722 nan 8.290 nan 0.000 0.548 100 L N 0.025 121.149 121.223 -0.165 0.000 2.562 100 L HA 0.644 4.988 4.340 0.006 0.000 0.266 100 L C -1.142 175.567 176.870 -0.268 0.000 0.949 100 L CA -0.377 54.333 54.840 -0.216 0.000 0.879 100 L CB 1.683 43.638 42.059 -0.173 0.000 1.278 100 L HN 0.469 nan 8.230 nan 0.000 0.404 101 L N 4.644 125.658 121.223 -0.350 0.000 2.445 101 L HA 0.627 4.971 4.340 0.006 0.000 0.262 101 L C -1.151 175.485 176.870 -0.391 0.000 0.974 101 L CA -0.800 53.855 54.840 -0.308 0.000 0.822 101 L CB 2.375 44.360 42.059 -0.123 0.000 1.339 101 L HN 0.587 nan 8.230 nan 0.000 0.409 102 H N 1.113 120.229 119.070 0.076 0.000 2.622 102 H HA 0.796 5.356 4.556 0.006 0.000 0.363 102 H C -0.456 174.963 175.328 0.152 0.000 1.151 102 H CA -0.854 55.259 56.048 0.108 0.000 1.184 102 H CB 2.670 32.496 29.762 0.106 0.000 1.643 102 H HN 0.743 nan 8.280 nan 0.000 0.531 103 G N 0.441 109.439 108.800 0.330 0.000 2.732 103 G HA2 0.370 4.334 3.960 0.006 0.000 0.296 103 G HA3 0.370 4.334 3.960 0.006 0.000 0.296 103 G C -1.441 173.689 174.900 0.383 0.000 1.448 103 G CA -0.510 44.800 45.100 0.349 0.000 0.911 103 G HN 0.496 nan 8.290 nan 0.000 0.528 104 V N 1.344 121.392 119.914 0.223 0.000 2.567 104 V HA 0.742 4.865 4.120 0.006 0.000 0.289 104 V C 0.713 176.903 176.094 0.160 0.000 1.049 104 V CA 0.039 62.328 62.300 -0.018 0.000 0.969 104 V CB 1.540 33.162 31.823 -0.334 0.000 0.995 104 V HN 1.347 nan 8.190 nan 0.000 0.471 105 S N 6.162 121.908 115.700 0.077 0.000 2.545 105 S HA 0.563 5.037 4.470 0.006 0.000 0.275 105 S C -0.481 174.135 174.600 0.027 0.000 1.299 105 S CA -0.518 57.701 58.200 0.032 0.000 1.048 105 S CB 0.966 64.132 63.200 -0.058 0.000 0.938 105 S HN 0.835 nan 8.310 nan 0.000 0.496 106 K N 1.186 121.636 120.400 0.084 0.000 2.443 106 K HA 0.372 4.696 4.320 0.006 0.000 0.251 106 K C -0.717 175.871 176.600 -0.020 0.000 0.972 106 K CA -0.905 55.360 56.287 -0.036 0.000 0.833 106 K CB 1.844 34.182 32.500 -0.268 0.000 1.317 106 K HN 0.607 nan 8.250 nan 0.000 0.441 107 K N 2.279 122.644 120.400 -0.059 0.000 2.448 107 K HA 0.093 4.417 4.320 0.006 0.000 0.278 107 K C -2.293 174.277 176.600 -0.050 0.000 1.009 107 K CA -1.252 55.006 56.287 -0.048 0.000 0.995 107 K CB 0.101 32.567 32.500 -0.058 0.000 0.917 107 K HN 0.277 nan 8.250 nan 0.000 0.481 108 P HA 0.004 nan 4.420 nan 0.000 0.268 108 P C 0.129 177.363 177.300 -0.110 0.000 1.204 108 P CA -0.045 63.043 63.100 -0.020 0.000 0.768 108 P CB 0.808 32.498 31.700 -0.016 0.000 0.842 109 T N 0.915 115.368 114.554 -0.168 0.000 2.937 109 T HA -0.044 4.310 4.350 0.006 0.000 0.260 109 T C 0.753 175.137 174.700 -0.527 0.000 1.051 109 T CA 1.558 63.409 62.100 -0.414 0.000 1.141 109 T CB -0.413 68.074 68.868 -0.636 0.000 0.879 109 T HN 0.420 nan 8.240 nan 0.000 0.459 110 Y N -0.320 119.897 120.300 -0.140 0.000 2.498 110 Y HA 0.314 4.868 4.550 0.007 0.000 0.259 110 Y C 2.209 177.651 175.900 -0.763 0.000 1.086 110 Y CA -0.475 57.450 58.100 -0.291 0.000 1.287 110 Y CB -0.267 38.112 38.460 -0.135 0.000 1.146 110 Y HN -0.075 nan 8.280 nan 0.000 0.523 111 V N 0.393 119.930 119.914 -0.628 0.000 2.469 111 V HA -0.329 3.795 4.120 0.006 0.000 0.251 111 V C 2.488 178.286 176.094 -0.493 0.000 1.064 111 V CA 1.833 63.603 62.300 -0.883 0.000 1.066 111 V CB -1.187 30.465 31.823 -0.286 0.000 0.667 111 V HN 0.466 nan 8.190 nan 0.000 0.461 112 A N 0.708 123.364 122.820 -0.272 0.000 1.933 112 A HA -0.085 4.239 4.320 0.006 0.000 0.218 112 A C 2.319 179.859 177.584 -0.074 0.000 1.175 112 A CA 1.787 53.751 52.037 -0.122 0.000 0.628 112 A CB -0.983 17.964 19.000 -0.088 0.000 0.814 112 A HN 0.556 nan 8.150 nan 0.000 0.444 113 G N -1.585 107.154 108.800 -0.101 0.000 2.848 113 G HA2 0.245 4.209 3.960 0.006 0.000 0.208 113 G HA3 0.245 4.209 3.960 0.006 0.000 0.208 113 G C 0.270 175.299 174.900 0.214 0.000 1.152 113 G CA -0.231 44.894 45.100 0.042 0.000 0.789 113 G HN 0.242 nan 8.290 nan 0.000 0.531 114 F N 0.813 120.809 119.950 0.077 0.000 2.406 114 F HA 0.404 4.934 4.527 0.005 0.000 0.327 114 F C -1.671 174.159 175.800 0.049 0.000 1.153 114 F CA -3.622 54.418 58.000 0.066 0.000 1.218 114 F CB 0.103 39.148 39.000 0.074 0.000 1.215 114 F HN -0.163 nan 8.300 nan 0.000 0.570 115 P HA 0.005 nan 4.420 nan 0.000 0.269 115 P C 0.603 177.980 177.300 0.129 0.000 1.217 115 P CA 0.093 63.272 63.100 0.132 0.000 0.783 115 P CB 0.656 32.402 31.700 0.077 0.000 0.898 116 E N 1.376 121.629 120.200 0.088 0.000 2.110 116 E HA -0.180 4.173 4.350 0.006 0.000 0.193 116 E C 1.831 178.473 176.600 0.071 0.000 0.988 116 E CA 2.065 58.510 56.400 0.075 0.000 0.804 116 E CB -0.666 29.066 29.700 0.053 0.000 0.745 116 E HN 0.449 nan 8.360 nan 0.000 0.458 117 S N -0.304 115.431 115.700 0.058 0.000 2.383 117 S HA -0.211 4.263 4.470 0.006 0.000 0.227 117 S C 2.176 176.808 174.600 0.055 0.000 1.026 117 S CA 1.374 59.602 58.200 0.046 0.000 0.981 117 S CB -0.410 62.808 63.200 0.029 0.000 0.818 117 S HN 0.399 nan 8.310 nan 0.000 0.472 118 M N 1.138 120.778 119.600 0.067 0.000 2.159 118 M HA -0.072 4.411 4.480 0.006 0.000 0.263 118 M C 2.091 178.473 176.300 0.137 0.000 1.063 118 M CA 1.544 56.892 55.300 0.081 0.000 1.110 118 M CB -0.221 32.411 32.600 0.054 0.000 1.374 118 M HN 0.288 nan 8.290 nan 0.000 0.411 119 K N -0.805 119.689 120.400 0.156 0.000 2.057 119 K HA -0.127 4.197 4.320 0.006 0.000 0.207 119 K C 1.835 178.494 176.600 0.099 0.000 1.049 119 K CA 1.919 58.293 56.287 0.145 0.000 0.931 119 K CB -0.415 32.155 32.500 0.117 0.000 0.714 119 K HN 0.371 nan 8.250 nan 0.000 0.440 120 T N 1.485 116.085 114.554 0.076 0.000 2.684 120 T HA -0.157 4.197 4.350 0.006 0.000 0.267 120 T C 1.610 176.344 174.700 0.057 0.000 1.036 120 T CA 1.489 63.623 62.100 0.057 0.000 1.148 120 T CB -0.150 68.745 68.868 0.044 0.000 0.863 120 T HN 0.334 nan 8.240 nan 0.000 0.436 121 E N 0.568 120.804 120.200 0.060 0.000 2.110 121 E HA -0.027 4.326 4.350 0.006 0.000 0.193 121 E C 2.229 178.871 176.600 0.070 0.000 0.988 121 E CA 0.736 57.168 56.400 0.054 0.000 0.804 121 E CB -0.233 29.494 29.700 0.044 0.000 0.745 121 E HN 0.413 nan 8.360 nan 0.000 0.458 122 L N 0.788 122.067 121.223 0.093 0.000 2.141 122 L HA -0.215 4.128 4.340 0.006 0.000 0.209 122 L C 2.411 179.334 176.870 0.088 0.000 1.094 122 L CA 1.113 56.019 54.840 0.109 0.000 0.763 122 L CB -0.220 41.929 42.059 0.151 0.000 0.908 122 L HN 0.176 nan 8.230 nan 0.000 0.437 123 Q N -0.332 119.513 119.800 0.073 0.000 2.123 123 Q HA -0.057 4.287 4.340 0.006 0.000 0.199 123 Q C 0.864 176.896 176.000 0.052 0.000 0.966 123 Q CA 0.529 56.367 55.803 0.058 0.000 0.845 123 Q CB -0.133 28.634 28.738 0.049 0.000 0.907 123 Q HN 0.450 nan 8.270 nan 0.000 0.439 124 V N 1.511 121.455 119.914 0.050 0.000 2.584 124 V HA -0.032 4.092 4.120 0.006 0.000 0.303 124 V C -0.008 176.115 176.094 0.049 0.000 1.035 124 V CA -0.554 61.772 62.300 0.043 0.000 1.172 124 V CB 0.138 31.983 31.823 0.038 0.000 0.896 124 V HN 0.170 nan 8.190 nan 0.000 0.486 125 N N 4.596 123.323 118.700 0.045 0.000 2.440 125 N HA 0.234 4.978 4.740 0.006 0.000 0.265 125 N C 0.638 176.182 175.510 0.055 0.000 1.239 125 N CA 0.982 54.062 53.050 0.049 0.000 0.909 125 N CB 1.545 40.057 38.487 0.042 0.000 1.066 125 N HN 1.021 nan 8.380 nan 0.000 0.474 126 G N 1.288 110.129 108.800 0.069 0.000 2.783 126 G HA2 0.053 4.016 3.960 0.006 0.000 0.182 126 G HA3 0.053 4.016 3.960 0.006 0.000 0.182 126 G C -0.063 174.884 174.900 0.079 0.000 1.516 126 G CA -0.052 45.096 45.100 0.079 0.000 1.079 126 G HN 0.578 nan 8.290 nan 0.000 0.573 127 E N -0.281 119.976 120.200 0.096 0.000 2.384 127 E HA 0.358 4.711 4.350 0.006 0.000 0.266 127 E C -0.555 176.100 176.600 0.092 0.000 1.012 127 E CA 0.105 56.562 56.400 0.096 0.000 0.901 127 E CB 0.626 30.396 29.700 0.117 0.000 0.967 127 E HN 0.517 nan 8.360 nan 0.000 0.435 128 S N 2.591 118.339 115.700 0.080 0.000 2.387 128 S HA 0.629 5.103 4.470 0.006 0.000 0.211 128 S C -0.239 174.401 174.600 0.066 0.000 1.055 128 S CA -0.549 57.697 58.200 0.077 0.000 1.133 128 S CB 0.423 63.663 63.200 0.067 0.000 1.235 128 S HN 0.713 nan 8.310 nan 0.000 0.425 129 G N 1.268 110.110 108.800 0.070 0.000 2.630 129 G HA2 0.730 4.694 3.960 0.006 0.000 0.296 129 G HA3 0.730 4.694 3.960 0.006 0.000 0.296 129 G C -0.458 174.472 174.900 0.051 0.000 1.285 129 G CA -0.796 44.337 45.100 0.055 0.000 0.958 129 G HN 0.983 nan 8.290 nan 0.000 0.479 130 S N -0.464 115.256 115.700 0.034 0.000 2.584 130 S HA 0.438 4.911 4.470 0.006 0.000 0.273 130 S C 0.578 175.183 174.600 0.008 0.000 1.311 130 S CA -0.518 57.697 58.200 0.024 0.000 1.034 130 S CB 1.020 64.228 63.200 0.015 0.000 0.939 130 S HN 0.791 nan 8.310 nan 0.000 0.513 131 R N 0.146 120.648 120.500 0.004 0.000 3.251 131 R HA -0.116 4.227 4.340 0.006 0.000 0.249 131 R C -2.318 173.943 176.300 -0.066 0.000 0.949 131 R CA 0.494 56.578 56.100 -0.027 0.000 0.645 131 R CB -1.908 28.364 30.300 -0.047 0.000 1.065 131 R HN 0.642 nan 8.270 nan 0.000 0.452 132 P HA 0.027 nan 4.420 nan 0.000 0.276 132 P C -0.251 177.016 177.300 -0.056 0.000 1.261 132 P CA -0.320 62.770 63.100 -0.017 0.000 0.800 132 P CB 0.451 32.199 31.700 0.079 0.000 1.066 133 Y N -0.309 120.016 120.300 0.042 0.000 2.457 133 Y HA 0.366 4.920 4.550 0.007 0.000 0.341 133 Y C 1.131 177.017 175.900 -0.023 0.000 1.240 133 Y CA 0.425 58.533 58.100 0.014 0.000 1.437 133 Y CB 0.164 38.606 38.460 -0.030 0.000 1.328 133 Y HN 0.408 nan 8.280 nan 0.000 0.588 134 A N 2.961 125.851 122.820 0.117 0.000 2.414 134 A HA 0.824 5.147 4.320 0.006 0.000 0.306 134 A C -1.411 176.067 177.584 -0.177 0.000 1.054 134 A CA -0.640 51.347 52.037 -0.083 0.000 0.724 134 A CB 0.774 19.762 19.000 -0.019 0.000 1.267 134 A HN 0.580 nan 8.150 nan 0.000 0.418 135 I N 0.862 121.241 120.570 -0.318 0.000 2.689 135 I HA 0.610 4.783 4.170 0.006 0.000 0.299 135 I C -0.627 175.417 176.117 -0.121 0.000 1.059 135 I CA -0.737 60.411 61.300 -0.253 0.000 1.055 135 I CB 2.299 39.982 38.000 -0.529 0.000 1.243 135 I HN 0.283 nan 8.210 nan 0.000 0.425 136 V N 6.123 125.988 119.914 -0.083 0.000 2.569 136 V HA 0.508 4.631 4.120 0.006 0.000 0.301 136 V C -0.552 175.475 176.094 -0.112 0.000 1.044 136 V CA -0.397 61.824 62.300 -0.132 0.000 0.874 136 V CB 1.845 33.502 31.823 -0.276 0.000 1.002 136 V HN 0.474 nan 8.190 nan 0.000 0.424 137 I N 7.248 127.767 120.570 -0.084 0.000 2.448 137 I HA 0.385 4.559 4.170 0.006 0.000 0.281 137 I C -2.533 173.459 176.117 -0.208 0.000 1.027 137 I CA -1.857 59.336 61.300 -0.178 0.000 1.111 137 I CB 2.718 40.562 38.000 -0.259 0.000 1.236 137 I HN 0.387 nan 8.210 nan 0.000 0.452 138 P HA 0.404 nan 4.420 nan 0.000 0.275 138 P C -0.762 176.465 177.300 -0.122 0.000 1.227 138 P CA -0.073 62.949 63.100 -0.131 0.000 0.781 138 P CB 1.639 33.278 31.700 -0.102 0.000 0.906 139 I N 1.834 122.391 120.570 -0.023 0.000 2.569 139 I HA 0.388 4.562 4.170 0.006 0.000 0.290 139 I C 0.119 176.293 176.117 0.095 0.000 1.088 139 I CA -0.732 60.584 61.300 0.027 0.000 1.047 139 I CB 2.721 40.750 38.000 0.048 0.000 1.237 139 I HN 0.188 nan 8.210 nan 0.000 0.421 140 K N 5.735 126.185 120.400 0.082 0.000 2.323 140 K HA 0.458 4.781 4.320 0.006 0.000 0.259 140 K C -0.787 175.869 176.600 0.093 0.000 0.947 140 K CA -0.804 55.544 56.287 0.101 0.000 0.819 140 K CB 1.138 33.689 32.500 0.086 0.000 1.109 140 K HN 0.305 nan 8.250 nan 0.000 0.429 141 K N 2.299 122.772 120.400 0.122 0.000 2.168 141 K HA 0.073 4.397 4.320 0.006 0.000 0.258 141 K C -0.255 176.397 176.600 0.087 0.000 1.010 141 K CA -0.288 55.975 56.287 -0.039 0.000 0.929 141 K CB 0.726 33.004 32.500 -0.371 0.000 0.998 141 K HN 0.832 nan 8.250 nan 0.000 0.479 142 D N -0.721 119.709 120.400 0.050 0.000 2.354 142 D HA 0.191 4.834 4.640 0.006 0.000 0.247 142 D C 0.833 177.236 176.300 0.173 0.000 1.138 142 D CA -0.410 53.672 54.000 0.138 0.000 0.958 142 D CB 0.547 41.431 40.800 0.139 0.000 1.144 142 D HN 0.330 nan 8.370 nan 0.000 0.458 143 A N 0.673 123.631 122.820 0.231 0.000 1.940 143 A HA -0.253 4.070 4.320 0.006 0.000 0.219 143 A C 1.865 179.576 177.584 0.211 0.000 1.176 143 A CA 1.790 54.002 52.037 0.292 0.000 0.631 143 A CB -0.903 18.227 19.000 0.217 0.000 0.814 143 A HN 0.631 nan 8.150 nan 0.000 0.446 144 E N -0.814 119.496 120.200 0.182 0.000 2.130 144 E HA -0.220 4.134 4.350 0.006 0.000 0.196 144 E C 1.667 178.278 176.600 0.018 0.000 0.998 144 E CA 1.195 57.694 56.400 0.164 0.000 0.806 144 E CB -0.407 29.473 29.700 0.299 0.000 0.738 144 E HN 0.843 nan 8.360 nan 0.000 0.459 145 W N -0.131 120.976 121.300 -0.322 0.000 2.358 145 W HA -0.213 4.448 4.660 0.002 0.000 0.303 145 W C 0.999 177.231 176.519 -0.478 0.000 1.208 145 W CA 1.268 58.214 57.345 -0.665 0.000 1.274 145 W CB -0.504 28.433 29.460 -0.873 0.000 1.138 145 W HN 0.194 nan 8.180 nan 0.000 0.515 146 W N 0.278 121.616 121.300 0.064 0.000 2.584 146 W HA 0.078 4.741 4.660 0.006 0.000 0.264 146 W C 2.609 179.085 176.519 -0.071 0.000 1.264 146 W CA 1.053 58.390 57.345 -0.014 0.000 1.306 146 W CB -0.899 28.617 29.460 0.093 0.000 1.110 146 W HN -0.124 nan 8.180 nan 0.000 0.606 147 A N 0.575 123.452 122.820 0.095 0.000 1.968 147 A HA 0.016 4.340 4.320 0.006 0.000 0.217 147 A C 1.075 178.636 177.584 -0.039 0.000 1.169 147 A CA 0.456 52.521 52.037 0.047 0.000 0.638 147 A CB -0.846 18.187 19.000 0.054 0.000 0.812 147 A HN 0.130 nan 8.150 nan 0.000 0.446 148 L N 1.402 122.530 121.223 -0.157 0.000 2.483 148 L HA 0.126 4.470 4.340 0.006 0.000 0.276 148 L C 0.368 177.142 176.870 -0.160 0.000 1.213 148 L CA -0.407 54.306 54.840 -0.211 0.000 0.843 148 L CB 0.097 41.905 42.059 -0.419 0.000 1.107 148 L HN 0.536 nan 8.230 nan 0.000 0.487 149 D N 0.473 120.807 120.400 -0.110 0.000 2.398 149 D HA 0.030 4.674 4.640 0.006 0.000 0.247 149 D C 0.640 176.898 176.300 -0.070 0.000 1.227 149 D CA -0.598 53.364 54.000 -0.064 0.000 0.980 149 D CB 0.593 41.372 40.800 -0.035 0.000 1.106 149 D HN 0.460 nan 8.370 nan 0.000 0.493 150 Q N -0.431 119.361 119.800 -0.013 0.000 2.124 150 Q HA -0.233 4.110 4.340 0.006 0.000 0.202 150 Q C 1.832 177.865 176.000 0.055 0.000 0.977 150 Q CA 1.981 57.809 55.803 0.042 0.000 0.850 150 Q CB -0.205 28.557 28.738 0.041 0.000 0.901 150 Q HN 0.726 nan 8.270 nan 0.000 0.429 151 E N -1.053 119.160 120.200 0.022 0.000 2.077 151 E HA -0.199 4.155 4.350 0.006 0.000 0.193 151 E C 1.747 178.346 176.600 -0.001 0.000 0.989 151 E CA 1.012 57.428 56.400 0.028 0.000 0.800 151 E CB -0.232 29.479 29.700 0.018 0.000 0.746 151 E HN 0.449 nan 8.360 nan 0.000 0.452 152 A N 1.219 124.008 122.820 -0.051 0.000 1.902 152 A HA -0.175 4.149 4.320 0.006 0.000 0.217 152 A C 2.193 179.679 177.584 -0.164 0.000 1.181 152 A CA 1.510 53.490 52.037 -0.094 0.000 0.623 152 A CB -0.448 18.477 19.000 -0.124 0.000 0.818 152 A HN 0.174 nan 8.150 nan 0.000 0.443 153 R N -1.057 119.287 120.500 -0.260 0.000 2.066 153 R HA -0.074 4.270 4.340 0.006 0.000 0.232 153 R C 2.324 178.439 176.300 -0.308 0.000 1.131 153 R CA 1.745 57.578 56.100 -0.445 0.000 0.955 153 R CB -0.744 29.224 30.300 -0.553 0.000 0.851 153 R HN 0.538 nan 8.270 nan 0.000 0.432 154 T N 0.962 115.484 114.554 -0.052 0.000 2.699 154 T HA -0.226 4.127 4.350 0.006 0.000 0.268 154 T C 1.892 176.661 174.700 0.115 0.000 1.036 154 T CA 1.630 63.797 62.100 0.111 0.000 1.147 154 T CB -0.267 68.761 68.868 0.267 0.000 0.862 154 T HN 0.401 nan 8.240 nan 0.000 0.446 155 A N 1.023 123.873 122.820 0.050 0.000 1.873 155 A HA 0.083 4.407 4.320 0.006 0.000 0.215 155 A C 2.335 179.933 177.584 0.023 0.000 1.186 155 A CA 1.033 53.096 52.037 0.043 0.000 0.616 155 A CB -0.797 18.217 19.000 0.023 0.000 0.823 155 A HN 0.467 nan 8.150 nan 0.000 0.442 156 L N -1.059 120.173 121.223 0.016 0.000 2.083 156 L HA -0.212 4.132 4.340 0.006 0.000 0.209 156 L C 2.695 179.618 176.870 0.088 0.000 1.083 156 L CA 1.059 55.946 54.840 0.080 0.000 0.752 156 L CB -0.446 41.714 42.059 0.168 0.000 0.899 156 L HN 0.327 nan 8.230 nan 0.000 0.433 157 M N -0.921 118.696 119.600 0.028 0.000 2.254 157 M HA -0.186 4.298 4.480 0.006 0.000 0.265 157 M C 2.169 178.494 176.300 0.041 0.000 1.066 157 M CA 1.374 56.700 55.300 0.043 0.000 1.123 157 M CB -1.058 31.476 32.600 -0.110 0.000 1.388 157 M HN 0.307 nan 8.290 nan 0.000 0.425 158 Q N 0.204 119.938 119.800 -0.109 0.000 2.124 158 Q HA -0.221 4.123 4.340 0.006 0.000 0.202 158 Q C 1.952 177.781 176.000 -0.286 0.000 0.977 158 Q CA 1.664 57.118 55.803 -0.582 0.000 0.850 158 Q CB 0.066 28.569 28.738 -0.392 0.000 0.901 158 Q HN 0.600 nan 8.270 nan 0.000 0.429 159 E N -0.885 119.259 120.200 -0.094 0.000 2.047 159 E HA -0.255 4.099 4.350 0.006 0.000 0.191 159 E C 1.852 178.452 176.600 0.000 0.000 0.987 159 E CA 1.148 57.525 56.400 -0.039 0.000 0.799 159 E CB -0.151 29.555 29.700 0.009 0.000 0.752 159 E HN 0.489 nan 8.360 nan 0.000 0.449 160 H N -0.065 118.982 119.070 -0.039 0.000 2.265 160 H HA -0.153 4.406 4.556 0.006 0.000 0.293 160 H C 2.006 177.321 175.328 -0.021 0.000 1.089 160 H CA 2.998 59.044 56.048 -0.004 0.000 1.244 160 H CB -0.401 29.379 29.762 0.029 0.000 1.355 160 H HN 0.094 nan 8.280 nan 0.000 0.485 161 T N -0.150 114.459 114.554 0.092 0.000 2.720 161 T HA -0.246 4.108 4.350 0.006 0.000 0.268 161 T C 1.977 176.636 174.700 -0.069 0.000 1.037 161 T CA 1.609 63.718 62.100 0.015 0.000 1.144 161 T CB -0.381 68.440 68.868 -0.079 0.000 0.864 161 T HN 0.352 nan 8.240 nan 0.000 0.444 162 Q N 1.257 120.988 119.800 -0.116 0.000 2.050 162 Q HA -0.010 4.334 4.340 0.006 0.000 0.202 162 Q C 2.413 178.376 176.000 -0.062 0.000 0.980 162 Q CA 1.840 57.588 55.803 -0.092 0.000 0.840 162 Q CB -0.740 27.939 28.738 -0.099 0.000 0.898 162 Q HN 0.515 nan 8.270 nan 0.000 0.424 163 A N 0.022 122.793 122.820 -0.081 0.000 1.948 163 A HA -0.135 4.189 4.320 0.006 0.000 0.220 163 A C 2.164 179.732 177.584 -0.026 0.000 1.177 163 A CA 1.988 53.977 52.037 -0.080 0.000 0.636 163 A CB -0.993 17.918 19.000 -0.149 0.000 0.815 163 A HN 0.521 nan 8.150 nan 0.000 0.449 164 A N -1.055 121.732 122.820 -0.055 0.000 2.178 164 A HA 0.341 4.664 4.320 0.006 0.000 0.211 164 A C 1.955 179.626 177.584 0.146 0.000 1.157 164 A CA 0.480 52.540 52.037 0.039 0.000 0.780 164 A CB -0.367 18.594 19.000 -0.065 0.000 0.828 164 A HN 0.437 nan 8.150 nan 0.000 0.476 165 L N -0.090 121.173 121.223 0.066 0.000 2.012 165 L HA -0.139 4.205 4.340 0.006 0.000 0.210 165 L C -0.562 176.318 176.870 0.017 0.000 1.073 165 L CA 1.584 56.452 54.840 0.046 0.000 0.748 165 L CB -1.356 40.709 42.059 0.009 0.000 0.891 165 L HN 0.241 nan 8.230 nan 0.000 0.431 166 P HA -0.174 nan 4.420 nan 0.000 0.223 166 P C 0.624 177.706 177.300 -0.364 0.000 1.144 166 P CA 1.396 64.354 63.100 -0.238 0.000 0.783 166 P CB -0.068 31.405 31.700 -0.378 0.000 0.771 167 Y N -1.995 118.298 120.300 -0.012 0.000 2.457 167 Y HA 0.177 4.731 4.550 0.007 0.000 0.263 167 Y C 2.016 177.944 175.900 0.046 0.000 1.164 167 Y CA -0.112 57.993 58.100 0.008 0.000 1.274 167 Y CB -0.704 37.747 38.460 -0.016 0.000 1.097 167 Y HN -0.163 nan 8.280 nan 0.000 0.523 168 L N 0.186 121.493 121.223 0.141 0.000 2.042 168 L HA -0.288 4.056 4.340 0.006 0.000 0.210 168 L C 2.468 179.403 176.870 0.108 0.000 1.076 168 L CA 1.699 56.616 54.840 0.128 0.000 0.749 168 L CB -0.284 41.831 42.059 0.093 0.000 0.893 168 L HN 0.150 nan 8.230 nan 0.000 0.432 169 K N -0.720 119.721 120.400 0.068 0.000 2.148 169 K HA -0.130 4.193 4.320 0.006 0.000 0.204 169 K C 1.644 178.290 176.600 0.077 0.000 1.050 169 K CA 1.705 58.025 56.287 0.055 0.000 0.942 169 K CB 0.109 32.621 32.500 0.019 0.000 0.724 169 K HN 0.443 nan 8.250 nan 0.000 0.446 170 T N -3.340 111.276 114.554 0.104 0.000 3.040 170 T HA 0.255 4.609 4.350 0.006 0.000 0.266 170 T C -0.017 174.785 174.700 0.171 0.000 1.005 170 T CA -0.580 61.596 62.100 0.126 0.000 0.906 170 T CB 0.769 69.710 68.868 0.122 0.000 1.082 170 T HN -0.183 nan 8.240 nan 0.000 0.531 171 V N 1.386 121.419 119.914 0.199 0.000 2.668 171 V HA 0.491 4.615 4.120 0.006 0.000 0.304 171 V C -0.735 175.499 176.094 0.234 0.000 1.071 171 V CA -1.259 61.181 62.300 0.234 0.000 0.894 171 V CB 2.282 34.282 31.823 0.295 0.000 1.008 171 V HN 0.314 nan 8.190 nan 0.000 0.425 172 K N 3.311 123.839 120.400 0.214 0.000 2.156 172 K HA 0.843 5.166 4.320 0.006 0.000 0.271 172 K C -0.460 176.271 176.600 0.218 0.000 0.995 172 K CA -0.256 56.145 56.287 0.190 0.000 0.890 172 K CB 1.564 34.155 32.500 0.152 0.000 1.073 172 K HN 0.879 nan 8.250 nan 0.000 0.454 173 A N 3.950 126.874 122.820 0.173 0.000 2.393 173 A HA 0.547 4.871 4.320 0.006 0.000 0.306 173 A C -1.431 176.141 177.584 -0.020 0.000 1.050 173 A CA -0.768 51.298 52.037 0.049 0.000 0.724 173 A CB 1.349 20.494 19.000 0.241 0.000 1.248 173 A HN 0.741 nan 8.150 nan 0.000 0.424 174 K N 1.337 121.659 120.400 -0.130 0.000 2.464 174 K HA 0.677 5.000 4.320 0.006 0.000 0.253 174 K C -2.108 174.396 176.600 -0.160 0.000 0.933 174 K CA -0.620 55.624 56.287 -0.071 0.000 0.801 174 K CB 1.939 34.485 32.500 0.077 0.000 1.271 174 K HN 0.612 nan 8.250 nan 0.000 0.430 175 L N 3.975 125.046 121.223 -0.253 0.000 2.362 175 L HA 0.541 4.885 4.340 0.006 0.000 0.275 175 L C -1.974 174.694 176.870 -0.337 0.000 0.998 175 L CA -0.281 54.430 54.840 -0.216 0.000 0.820 175 L CB 1.182 43.112 42.059 -0.215 0.000 1.270 175 L HN 0.611 nan 8.230 nan 0.000 0.415 176 Y N 3.300 123.600 120.300 -0.000 0.000 2.376 176 Y HA 0.473 5.026 4.550 0.006 0.000 0.340 176 Y C -0.184 175.762 175.900 0.076 0.000 0.965 176 Y CA -0.657 57.493 58.100 0.084 0.000 1.078 176 Y CB 1.539 40.105 38.460 0.178 0.000 1.193 176 Y HN 0.465 nan 8.280 nan 0.000 0.452 177 H N 1.707 120.972 119.070 0.326 0.000 2.782 177 H HA 0.127 4.686 4.556 0.006 0.000 0.285 177 H C 0.274 175.681 175.328 0.132 0.000 1.093 177 H CA 0.117 56.311 56.048 0.244 0.000 1.410 177 H CB 1.835 31.707 29.762 0.184 0.000 1.439 177 H HN 0.708 nan 8.280 nan 0.000 0.469 178 S N 2.519 118.283 115.700 0.107 0.000 2.520 178 S HA 0.008 4.482 4.470 0.006 0.000 0.219 178 S C 0.412 175.024 174.600 0.020 0.000 1.028 178 S CA -0.315 57.939 58.200 0.090 0.000 0.921 178 S CB 0.354 63.598 63.200 0.073 0.000 0.844 178 S HN 0.574 nan 8.310 nan 0.000 0.495 179 T N 2.042 116.553 114.554 -0.073 0.000 2.891 179 T HA 0.380 4.734 4.350 0.006 0.000 0.296 179 T C 1.376 176.054 174.700 -0.036 0.000 1.025 179 T CA 1.104 63.150 62.100 -0.090 0.000 1.149 179 T CB 0.243 69.004 68.868 -0.178 0.000 1.007 179 T HN 0.791 nan 8.240 nan 0.000 0.528 180 G N 2.240 111.022 108.800 -0.029 0.000 2.284 180 G HA2 -0.256 3.707 3.960 0.006 0.000 0.247 180 G HA3 -0.256 3.707 3.960 0.006 0.000 0.247 180 G C 0.795 175.706 174.900 0.018 0.000 1.012 180 G CA 0.276 45.368 45.100 -0.012 0.000 0.618 180 G HN 0.655 nan 8.290 nan 0.000 0.521 181 L N 0.756 122.010 121.223 0.051 0.000 2.529 181 L HA 0.379 4.722 4.340 0.006 0.000 0.223 181 L C 1.020 177.965 176.870 0.125 0.000 1.113 181 L CA 1.049 55.940 54.840 0.084 0.000 0.861 181 L CB -0.172 41.975 42.059 0.147 0.000 1.012 181 L HN 0.649 nan 8.230 nan 0.000 0.461 182 D N -4.309 116.142 120.400 0.086 0.000 3.010 182 D HA 0.024 4.668 4.640 0.006 0.000 0.353 182 D C -0.478 175.841 176.300 0.032 0.000 1.415 182 D CA -0.629 53.414 54.000 0.071 0.000 0.864 182 D CB 0.063 40.916 40.800 0.087 0.000 1.445 182 D HN -0.338 nan 8.370 nan 0.000 0.516 183 D N -0.770 119.643 120.400 0.021 0.000 2.324 183 D HA 0.212 4.856 4.640 0.006 0.000 0.235 183 D C 0.258 176.565 176.300 0.012 0.000 1.095 183 D CA 0.483 54.491 54.000 0.013 0.000 0.871 183 D CB 0.146 40.952 40.800 0.010 0.000 0.906 183 D HN 0.407 nan 8.370 nan 0.000 0.522 184 V N -3.636 116.282 119.914 0.006 0.000 3.102 184 V HA 0.433 4.557 4.120 0.006 0.000 0.312 184 V C 0.402 176.471 176.094 -0.042 0.000 1.135 184 V CA -0.807 61.493 62.300 0.000 0.000 1.022 184 V CB 2.598 34.423 31.823 0.002 0.000 1.056 184 V HN -0.337 nan 8.190 nan 0.000 0.436 185 D N 0.284 120.632 120.400 -0.087 0.000 2.216 185 D HA 0.233 4.876 4.640 0.006 0.000 0.208 185 D C -0.214 175.696 176.300 -0.649 0.000 0.960 185 D CA 1.692 55.480 54.000 -0.353 0.000 0.861 185 D CB 0.327 40.932 40.800 -0.324 0.000 0.985 185 D HN 0.508 nan 8.370 nan 0.000 0.493 186 F N -0.150 119.834 119.950 0.057 0.000 2.588 186 F HA 0.466 4.995 4.527 0.005 0.000 0.310 186 F C -0.313 175.471 175.800 -0.027 0.000 1.082 186 F CA -1.005 57.000 58.000 0.008 0.000 0.929 186 F CB 1.754 40.729 39.000 -0.042 0.000 1.254 186 F HN -0.377 nan 8.300 nan 0.000 0.455 187 I N 1.649 122.333 120.570 0.189 0.000 2.362 187 I HA 0.427 4.601 4.170 0.006 0.000 0.289 187 I C -0.336 175.817 176.117 0.060 0.000 0.994 187 I CA -0.607 60.702 61.300 0.016 0.000 1.158 187 I CB 1.949 39.870 38.000 -0.131 0.000 1.315 187 I HN 0.648 nan 8.210 nan 0.000 0.451 188 T N 2.623 117.145 114.554 -0.053 0.000 2.829 188 T HA 0.558 4.912 4.350 0.006 0.000 0.282 188 T C -0.946 173.601 174.700 -0.254 0.000 0.990 188 T CA -0.675 61.346 62.100 -0.130 0.000 1.028 188 T CB 1.483 70.369 68.868 0.030 0.000 0.951 188 T HN 0.455 nan 8.240 nan 0.000 0.460 189 Y N 2.639 122.572 120.300 -0.612 0.000 2.442 189 Y HA 0.669 5.223 4.550 0.006 0.000 0.344 189 Y C -2.226 173.251 175.900 -0.705 0.000 0.976 189 Y CA -1.952 55.888 58.100 -0.433 0.000 1.040 189 Y CB 1.528 40.019 38.460 0.051 0.000 1.228 189 Y HN 0.747 nan 8.280 nan 0.000 0.451 190 F N 3.059 122.551 119.950 -0.764 0.000 2.588 190 F HA 0.549 5.079 4.527 0.006 0.000 0.310 190 F C -0.724 174.688 175.800 -0.647 0.000 1.082 190 F CA -0.916 56.765 58.000 -0.532 0.000 0.929 190 F CB 2.333 41.111 39.000 -0.371 0.000 1.254 190 F HN 0.396 nan 8.300 nan 0.000 0.455 191 E N 0.573 120.696 120.200 -0.127 0.000 2.222 191 E HA 0.645 4.999 4.350 0.006 0.000 0.267 191 E C -1.070 175.568 176.600 0.062 0.000 0.884 191 E CA -0.937 55.441 56.400 -0.036 0.000 0.764 191 E CB 2.728 32.465 29.700 0.061 0.000 1.169 191 E HN 0.550 nan 8.360 nan 0.000 0.413 192 T N 0.690 115.297 114.554 0.088 0.000 2.942 192 T HA 0.109 4.463 4.350 0.006 0.000 0.327 192 T C -0.279 174.547 174.700 0.211 0.000 1.360 192 T CA -0.555 61.629 62.100 0.141 0.000 1.055 192 T CB 1.369 70.319 68.868 0.136 0.000 1.261 192 T HN 0.408 nan 8.240 nan 0.000 0.485 193 E N 2.086 122.398 120.200 0.186 0.000 2.385 193 E HA 0.125 4.479 4.350 0.006 0.000 0.194 193 E C 0.456 177.224 176.600 0.280 0.000 1.013 193 E CA 0.329 56.856 56.400 0.212 0.000 0.866 193 E CB 0.430 30.203 29.700 0.121 0.000 0.832 193 E HN 0.383 nan 8.360 nan 0.000 0.500 194 R N 0.976 121.600 120.500 0.207 0.000 2.412 194 R HA 0.320 4.664 4.340 0.006 0.000 0.304 194 R C 1.032 177.390 176.300 0.096 0.000 1.066 194 R CA -0.186 56.000 56.100 0.144 0.000 0.923 194 R CB 0.990 31.361 30.300 0.118 0.000 1.156 194 R HN 0.003 nan 8.270 nan 0.000 0.513 195 L N 1.816 123.018 121.223 -0.036 0.000 2.191 195 L HA -0.181 4.163 4.340 0.006 0.000 0.212 195 L C 2.214 179.119 176.870 0.057 0.000 1.103 195 L CA 1.298 56.096 54.840 -0.069 0.000 0.769 195 L CB -0.090 41.770 42.059 -0.332 0.000 0.908 195 L HN 0.627 nan 8.230 nan 0.000 0.438 196 E N 0.508 120.732 120.200 0.040 0.000 2.085 196 E HA -0.252 4.102 4.350 0.006 0.000 0.194 196 E C 1.642 178.324 176.600 0.136 0.000 0.994 196 E CA 1.713 58.159 56.400 0.078 0.000 0.801 196 E CB 0.098 29.829 29.700 0.052 0.000 0.743 196 E HN 0.370 nan 8.360 nan 0.000 0.453 197 D N -0.231 120.259 120.400 0.150 0.000 2.097 197 D HA -0.181 4.463 4.640 0.006 0.000 0.195 197 D C 1.621 177.992 176.300 0.118 0.000 0.989 197 D CA 0.966 55.095 54.000 0.214 0.000 0.827 197 D CB -0.512 40.434 40.800 0.243 0.000 0.966 197 D HN 0.252 nan 8.370 nan 0.000 0.456 198 F N 0.835 120.763 119.950 -0.037 0.000 2.216 198 F HA -0.199 4.332 4.527 0.007 0.000 0.300 198 F C 2.333 178.003 175.800 -0.216 0.000 1.085 198 F CA 1.608 59.506 58.000 -0.170 0.000 1.326 198 F CB -0.338 38.571 39.000 -0.153 0.000 1.027 198 F HN 0.062 nan 8.300 nan 0.000 0.497 199 H N -0.051 118.866 119.070 -0.255 0.000 2.326 199 H HA -0.097 4.463 4.556 0.006 0.000 0.301 199 H C 2.028 177.137 175.328 -0.364 0.000 1.081 199 H CA 2.224 58.087 56.048 -0.309 0.000 1.334 199 H CB -0.514 29.169 29.762 -0.131 0.000 1.385 199 H HN 0.122 nan 8.280 nan 0.000 0.504 200 N N 0.465 118.942 118.700 -0.372 0.000 2.166 200 N HA -0.135 4.609 4.740 0.006 0.000 0.186 200 N C 2.040 177.124 175.510 -0.710 0.000 1.019 200 N CA 1.128 53.948 53.050 -0.383 0.000 0.856 200 N CB -0.506 38.000 38.487 0.031 0.000 0.993 200 N HN 0.380 nan 8.380 nan 0.000 0.426 201 L N 0.895 121.434 121.223 -1.139 0.000 2.012 201 L HA -0.097 4.246 4.340 0.006 0.000 0.210 201 L C 1.936 178.243 176.870 -0.940 0.000 1.073 201 L CA 1.406 55.341 54.840 -1.509 0.000 0.748 201 L CB -0.568 40.746 42.059 -1.241 0.000 0.891 201 L HN -0.087 nan 8.230 nan 0.000 0.431 202 V N -0.188 119.184 119.914 -0.904 0.000 2.427 202 V HA -0.214 3.910 4.120 0.006 0.000 0.248 202 V C 2.771 178.438 176.094 -0.711 0.000 1.051 202 V CA 1.729 63.589 62.300 -0.732 0.000 1.048 202 V CB -0.772 30.655 31.823 -0.660 0.000 0.666 202 V HN 0.517 nan 8.190 nan 0.000 0.456 203 R N 1.528 121.617 120.500 -0.684 0.000 2.073 203 R HA -0.094 4.250 4.340 0.006 0.000 0.234 203 R C 2.181 178.184 176.300 -0.495 0.000 1.134 203 R CA 2.040 57.799 56.100 -0.568 0.000 0.952 203 R CB -1.095 28.883 30.300 -0.537 0.000 0.850 203 R HN 0.395 nan 8.270 nan 0.000 0.433 204 A N 0.532 123.079 122.820 -0.456 0.000 1.917 204 A HA -0.136 4.188 4.320 0.006 0.000 0.219 204 A C 2.313 179.656 177.584 -0.402 0.000 1.182 204 A CA 1.724 53.560 52.037 -0.335 0.000 0.633 204 A CB -0.691 18.173 19.000 -0.226 0.000 0.819 204 A HN 0.393 nan 8.150 nan 0.000 0.448 205 L N -1.091 119.795 121.223 -0.561 0.000 2.217 205 L HA -0.160 4.184 4.340 0.006 0.000 0.211 205 L C 2.650 178.917 176.870 -1.005 0.000 1.107 205 L CA 0.905 55.362 54.840 -0.638 0.000 0.783 205 L CB -0.337 41.377 42.059 -0.574 0.000 0.919 205 L HN 0.487 nan 8.230 nan 0.000 0.442 206 Q N -0.514 118.619 119.800 -1.112 0.000 2.364 206 Q HA -0.206 4.138 4.340 0.006 0.000 0.207 206 Q C 2.025 177.761 176.000 -0.440 0.000 0.970 206 Q CA 0.933 56.160 55.803 -0.960 0.000 0.888 206 Q CB 0.061 28.389 28.738 -0.683 0.000 0.951 206 Q HN 0.610 nan 8.270 nan 0.000 0.469 207 Q N 0.106 119.699 119.800 -0.346 0.000 2.123 207 Q HA -0.023 4.320 4.340 0.006 0.000 0.199 207 Q C 1.027 176.955 176.000 -0.121 0.000 0.966 207 Q CA 0.686 56.372 55.803 -0.195 0.000 0.845 207 Q CB -0.095 28.543 28.738 -0.167 0.000 0.907 207 Q HN 0.275 nan 8.270 nan 0.000 0.439 208 V N -0.208 119.641 119.914 -0.108 0.000 2.811 208 V HA 0.015 4.138 4.120 0.006 0.000 0.302 208 V C 0.937 177.068 176.094 0.061 0.000 1.063 208 V CA -0.381 61.916 62.300 -0.005 0.000 1.088 208 V CB 1.098 32.942 31.823 0.035 0.000 0.982 208 V HN 0.125 nan 8.190 nan 0.000 0.485 209 K N 1.601 122.047 120.400 0.076 0.000 2.032 209 K HA -0.173 4.151 4.320 0.006 0.000 0.209 209 K C 2.098 178.803 176.600 0.175 0.000 1.048 209 K CA 1.810 58.156 56.287 0.098 0.000 0.927 209 K CB -0.265 32.301 32.500 0.111 0.000 0.712 209 K HN 0.926 nan 8.250 nan 0.000 0.441 210 E N 1.014 121.362 120.200 0.245 0.000 2.187 210 E HA -0.238 4.116 4.350 0.006 0.000 0.199 210 E C 1.666 178.338 176.600 0.121 0.000 1.004 210 E CA 1.273 57.838 56.400 0.275 0.000 0.813 210 E CB -0.170 29.634 29.700 0.172 0.000 0.736 210 E HN 0.313 nan 8.360 nan 0.000 0.468 211 F N 1.687 121.625 119.950 -0.020 0.000 2.451 211 F HA -0.060 4.470 4.527 0.004 0.000 0.299 211 F C 2.465 178.182 175.800 -0.137 0.000 1.101 211 F CA 1.403 59.347 58.000 -0.092 0.000 1.436 211 F CB 0.064 38.988 39.000 -0.126 0.000 1.074 211 F HN 0.063 nan 8.300 nan 0.000 0.553 212 R N -1.193 119.318 120.500 0.018 0.000 2.297 212 R HA -0.016 4.328 4.340 0.006 0.000 0.197 212 R C 0.830 177.012 176.300 -0.197 0.000 0.943 212 R CA 0.761 56.799 56.100 -0.103 0.000 1.038 212 R CB -0.797 29.423 30.300 -0.133 0.000 0.957 212 R HN 0.307 nan 8.270 nan 0.000 0.484 213 H N 0.785 119.801 119.070 -0.090 0.000 2.536 213 H HA 0.175 4.735 4.556 0.007 0.000 0.276 213 H C -0.371 174.839 175.328 -0.195 0.000 1.019 213 H CA -0.038 55.948 56.048 -0.104 0.000 1.159 213 H CB 0.246 29.978 29.762 -0.050 0.000 1.373 213 H HN 0.182 nan 8.280 nan 0.000 0.584 214 N N 1.439 120.061 118.700 -0.130 0.000 2.719 214 N HA 0.005 4.749 4.740 0.006 0.000 0.243 214 N C 1.567 177.068 175.510 -0.014 0.000 1.104 214 N CA -0.028 52.959 53.050 -0.106 0.000 0.981 214 N CB 0.749 39.133 38.487 -0.171 0.000 1.290 214 N HN 0.347 nan 8.380 nan 0.000 0.513 215 R N 1.515 122.026 120.500 0.017 0.000 2.139 215 R HA -0.051 4.293 4.340 0.006 0.000 0.243 215 R C 0.326 176.659 176.300 0.056 0.000 1.145 215 R CA 1.342 57.466 56.100 0.040 0.000 0.976 215 R CB 0.329 30.666 30.300 0.062 0.000 0.866 215 R HN 0.334 nan 8.270 nan 0.000 0.449 216 R N -0.698 119.851 120.500 0.082 0.000 2.621 216 R HA 0.277 4.621 4.340 0.006 0.000 0.284 216 R C -2.046 174.370 176.300 0.193 0.000 0.998 216 R CA -0.668 55.501 56.100 0.116 0.000 0.895 216 R CB 1.256 31.598 30.300 0.070 0.000 1.195 216 R HN 0.095 nan 8.270 nan 0.000 0.450 217 F N 4.267 124.266 119.950 0.081 0.000 2.941 217 F HA 0.432 4.964 4.527 0.007 0.000 0.359 217 F C 0.195 176.065 175.800 0.117 0.000 1.231 217 F CA 0.863 58.895 58.000 0.053 0.000 1.089 217 F CB 1.394 40.389 39.000 -0.008 0.000 1.407 217 F HN 0.869 nan 8.300 nan 0.000 0.538 218 G N 4.053 112.733 108.800 -0.201 0.000 2.498 218 G HA2 -0.195 3.769 3.960 0.006 0.000 0.251 218 G HA3 -0.195 3.769 3.960 0.006 0.000 0.251 218 G C -0.309 174.614 174.900 0.039 0.000 1.170 218 G CA -0.034 44.983 45.100 -0.138 0.000 0.944 218 G HN 1.322 nan 8.290 nan 0.000 0.567 219 H N -0.096 118.971 119.070 -0.005 0.000 2.680 219 H HA -0.117 4.443 4.556 0.007 0.000 0.328 219 H C -2.081 173.233 175.328 -0.022 0.000 1.139 219 H CA 1.337 57.386 56.048 0.002 0.000 1.124 219 H CB -1.919 27.853 29.762 0.016 0.000 1.584 219 H HN 0.667 nan 8.280 nan 0.000 0.410 220 P HA 0.296 nan 4.420 nan 0.000 0.285 220 P C -0.127 177.122 177.300 -0.085 0.000 1.280 220 P CA -0.559 62.519 63.100 -0.037 0.000 0.862 220 P CB 1.302 32.989 31.700 -0.021 0.000 1.153 221 T N 1.568 116.063 114.554 -0.098 0.000 2.733 221 T HA 0.416 4.770 4.350 0.006 0.000 0.294 221 T C 0.111 174.781 174.700 -0.051 0.000 0.956 221 T CA -0.328 61.725 62.100 -0.079 0.000 0.987 221 T CB -0.164 68.675 68.868 -0.049 0.000 0.920 221 T HN 0.170 nan 8.240 nan 0.000 0.470 222 L N 4.326 125.513 121.223 -0.060 0.000 2.264 222 L HA 0.553 4.897 4.340 0.006 0.000 0.289 222 L C -0.487 176.356 176.870 -0.044 0.000 1.044 222 L CA -0.950 53.863 54.840 -0.046 0.000 0.807 222 L CB 1.110 43.133 42.059 -0.059 0.000 1.192 222 L HN 0.375 nan 8.230 nan 0.000 0.425 223 L N 3.264 124.477 121.223 -0.017 0.000 2.341 223 L HA 0.947 5.290 4.340 0.006 0.000 0.278 223 L C -0.085 176.816 176.870 0.051 0.000 1.005 223 L CA 0.210 55.048 54.840 -0.005 0.000 0.818 223 L CB 1.719 43.775 42.059 -0.005 0.000 1.259 223 L HN 0.570 nan 8.230 nan 0.000 0.418 224 G N 1.391 110.248 108.800 0.095 0.000 2.663 224 G HA2 0.606 4.570 3.960 0.006 0.000 0.299 224 G HA3 0.606 4.570 3.960 0.006 0.000 0.299 224 G C -1.483 173.550 174.900 0.221 0.000 1.372 224 G CA -0.076 45.121 45.100 0.163 0.000 0.781 224 G HN 0.676 nan 8.290 nan 0.000 0.491 225 T N -1.779 112.893 114.554 0.197 0.000 2.824 225 T HA 0.622 4.976 4.350 0.006 0.000 0.282 225 T C -0.052 174.755 174.700 0.179 0.000 0.993 225 T CA -0.513 61.652 62.100 0.110 0.000 0.967 225 T CB 1.688 70.547 68.868 -0.014 0.000 0.960 225 T HN 0.661 nan 8.240 nan 0.000 0.441 226 M N 3.198 122.910 119.600 0.188 0.000 2.185 226 M HA 0.529 5.013 4.480 0.006 0.000 0.357 226 M C -1.036 175.261 176.300 -0.005 0.000 1.260 226 M CA 0.335 55.716 55.300 0.136 0.000 1.124 226 M CB 0.241 32.973 32.600 0.220 0.000 1.600 226 M HN 0.860 nan 8.290 nan 0.000 0.467 227 S N 4.252 119.910 115.700 -0.069 0.000 2.565 227 S HA 0.565 5.038 4.470 0.006 0.000 0.269 227 S C -2.819 171.749 174.600 -0.053 0.000 1.153 227 S CA -0.899 57.277 58.200 -0.040 0.000 0.835 227 S CB 1.831 65.028 63.200 -0.005 0.000 1.122 227 S HN 0.529 nan 8.310 nan 0.000 0.462 228 P HA 0.110 nan 4.420 nan 0.000 0.266 228 P C 0.813 178.126 177.300 0.022 0.000 1.195 228 P CA -0.372 62.721 63.100 -0.012 0.000 0.768 228 P CB 0.366 32.067 31.700 0.001 0.000 0.838 229 L N 3.841 125.086 121.223 0.036 0.000 2.012 229 L HA -0.226 4.117 4.340 0.006 0.000 0.210 229 L C 1.495 178.430 176.870 0.108 0.000 1.073 229 L CA 2.239 57.138 54.840 0.098 0.000 0.748 229 L CB -1.358 40.763 42.059 0.102 0.000 0.891 229 L HN 0.386 nan 8.230 nan 0.000 0.431 230 D N -1.088 119.360 120.400 0.081 0.000 2.133 230 D HA -0.245 4.399 4.640 0.006 0.000 0.195 230 D C 1.707 178.058 176.300 0.084 0.000 0.997 230 D CA 1.705 55.756 54.000 0.084 0.000 0.840 230 D CB -0.690 40.148 40.800 0.063 0.000 0.947 230 D HN 0.510 nan 8.370 nan 0.000 0.452 231 E N 0.409 120.648 120.200 0.064 0.000 2.051 231 E HA -0.109 4.245 4.350 0.006 0.000 0.192 231 E C 2.583 179.221 176.600 0.063 0.000 0.991 231 E CA 0.682 57.113 56.400 0.052 0.000 0.799 231 E CB -0.208 29.511 29.700 0.031 0.000 0.748 231 E HN 0.433 nan 8.360 nan 0.000 0.449 232 I N 1.151 121.775 120.570 0.091 0.000 2.163 232 I HA -0.268 3.905 4.170 0.006 0.000 0.240 232 I C 2.594 178.839 176.117 0.213 0.000 1.081 232 I CA 0.999 62.375 61.300 0.127 0.000 1.353 232 I CB -0.282 37.822 38.000 0.174 0.000 1.054 232 I HN 0.028 nan 8.210 nan 0.000 0.407 233 L N 0.290 121.660 121.223 0.247 0.000 2.046 233 L HA -0.205 4.139 4.340 0.006 0.000 0.208 233 L C 2.714 179.746 176.870 0.271 0.000 1.077 233 L CA 1.222 56.246 54.840 0.307 0.000 0.747 233 L CB -0.781 41.406 42.059 0.213 0.000 0.896 233 L HN 0.353 nan 8.230 nan 0.000 0.432 234 E N 1.356 121.660 120.200 0.175 0.000 2.097 234 E HA -0.280 4.074 4.350 0.006 0.000 0.196 234 E C 1.986 178.665 176.600 0.131 0.000 1.000 234 E CA 1.585 58.069 56.400 0.141 0.000 0.804 234 E CB 0.017 29.774 29.700 0.094 0.000 0.740 234 E HN 0.460 nan 8.360 nan 0.000 0.454 235 K N -0.639 119.798 120.400 0.062 0.000 2.103 235 K HA -0.139 4.185 4.320 0.006 0.000 0.207 235 K C 2.024 178.644 176.600 0.033 0.000 1.048 235 K CA 1.425 57.692 56.287 -0.033 0.000 0.930 235 K CB -0.258 32.127 32.500 -0.191 0.000 0.716 235 K HN 0.149 nan 8.250 nan 0.000 0.444 236 F N 0.196 120.300 119.950 0.255 0.000 2.661 236 F HA 0.024 4.554 4.527 0.006 0.000 0.298 236 F C 1.801 177.825 175.800 0.374 0.000 1.137 236 F CA 0.340 58.539 58.000 0.332 0.000 1.454 236 F CB 0.016 39.046 39.000 0.050 0.000 1.103 236 F HN -0.059 nan 8.300 nan 0.000 0.577 237 A N -0.656 122.423 122.820 0.432 0.000 2.415 237 A HA 0.199 4.522 4.320 0.006 0.000 0.248 237 A C 0.873 178.588 177.584 0.218 0.000 1.299 237 A CA -0.268 51.946 52.037 0.295 0.000 0.899 237 A CB -0.493 18.645 19.000 0.231 0.000 0.997 237 A HN 0.269 nan 8.150 nan 0.000 0.506 238 Q N 0.000 119.977 119.800 0.295 0.000 2.315 238 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 238 Q CA 0.000 55.925 55.803 0.203 0.000 1.022 238 Q CB 0.000 28.840 28.738 0.170 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481