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 2f47_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSIN AAKSELDKAI DATA SEQUENCE NAAKSELDKA IGANTNGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.756 176.300 -0.906 0.000 1.140 1 M CA 0.000 54.742 55.300 -0.930 0.000 0.988 1 M CB 0.000 31.575 32.600 -1.709 0.000 1.302 2 N N 1.864 120.105 118.700 -0.764 0.000 3.116 2 N HA 0.450 5.190 4.740 0.000 0.000 0.244 2 N C -0.161 175.211 175.510 -0.230 0.000 1.485 2 N CA -0.688 52.182 53.050 -0.300 0.000 0.884 2 N CB 0.229 38.682 38.487 -0.056 0.000 1.415 2 N HN 0.558 nan 8.380 nan 0.000 0.524 3 I N -0.293 120.256 120.570 -0.034 0.000 2.264 3 I HA -0.006 4.164 4.170 0.000 0.000 0.248 3 I C 1.063 177.021 176.117 -0.266 0.000 1.111 3 I CA 1.441 62.654 61.300 -0.145 0.000 1.382 3 I CB -0.509 37.367 38.000 -0.206 0.000 1.060 3 I HN 0.604 nan 8.210 nan 0.000 0.418 4 F N 0.939 120.801 119.950 -0.147 0.000 2.113 4 F HA -0.142 4.385 4.527 0.000 0.000 0.297 4 F C 2.524 178.354 175.800 0.050 0.000 1.103 4 F CA 1.813 59.762 58.000 -0.085 0.000 1.248 4 F CB -0.693 38.229 39.000 -0.129 0.000 0.999 4 F HN 0.092 nan 8.300 nan 0.000 0.475 5 E N -0.181 120.072 120.200 0.088 0.000 2.153 5 E HA -0.250 4.101 4.350 0.000 0.000 0.194 5 E C 2.194 178.728 176.600 -0.109 0.000 0.988 5 E CA 1.181 57.566 56.400 -0.025 0.000 0.811 5 E CB -0.251 29.358 29.700 -0.152 0.000 0.746 5 E HN 0.430 nan 8.360 nan 0.000 0.466 6 M N 0.597 120.049 119.600 -0.246 0.000 2.099 6 M HA -0.160 4.320 4.480 0.000 0.000 0.262 6 M C 2.067 178.282 176.300 -0.143 0.000 1.067 6 M CA 1.462 56.538 55.300 -0.372 0.000 1.124 6 M CB 0.047 32.359 32.600 -0.480 0.000 1.353 6 M HN 0.124 nan 8.290 nan 0.000 0.410 7 L N -0.178 120.987 121.223 -0.096 0.000 2.201 7 L HA -0.169 4.171 4.340 0.000 0.000 0.212 7 L C 2.599 179.412 176.870 -0.095 0.000 1.105 7 L CA 0.802 55.584 54.840 -0.098 0.000 0.775 7 L CB -0.532 41.398 42.059 -0.216 0.000 0.913 7 L HN 0.328 nan 8.230 nan 0.000 0.440 8 R N 0.886 121.368 120.500 -0.030 0.000 2.096 8 R HA -0.132 4.208 4.340 0.000 0.000 0.235 8 R C 1.972 178.236 176.300 -0.061 0.000 1.127 8 R CA 1.624 57.641 56.100 -0.138 0.000 0.968 8 R CB -0.528 29.757 30.300 -0.025 0.000 0.861 8 R HN 0.266 nan 8.270 nan 0.000 0.440 9 I N 0.474 121.050 120.570 0.010 0.000 2.202 9 I HA -0.234 3.936 4.170 0.000 0.000 0.242 9 I C 1.378 177.538 176.117 0.071 0.000 1.091 9 I CA 1.584 62.922 61.300 0.063 0.000 1.368 9 I CB -0.263 37.843 38.000 0.177 0.000 1.058 9 I HN 0.186 nan 8.210 nan 0.000 0.410 10 D N 0.326 120.789 120.400 0.106 0.000 2.183 10 D HA -0.118 4.522 4.640 0.000 0.000 0.203 10 D C 2.009 178.351 176.300 0.070 0.000 0.969 10 D CA 0.990 55.057 54.000 0.111 0.000 0.842 10 D CB -0.048 40.852 40.800 0.166 0.000 0.957 10 D HN 0.356 nan 8.370 nan 0.000 0.484 11 E N 0.107 120.321 120.200 0.023 0.000 2.364 11 E HA 0.212 4.562 4.350 0.000 0.000 0.196 11 E C 1.382 177.990 176.600 0.012 0.000 0.990 11 E CA 0.410 56.838 56.400 0.046 0.000 0.886 11 E CB 0.746 30.466 29.700 0.034 0.000 0.866 11 E HN 0.179 nan 8.360 nan 0.000 0.493 12 G N 1.694 110.469 108.800 -0.042 0.000 2.750 12 G HA2 -0.230 3.730 3.960 0.000 0.000 0.228 12 G HA3 -0.230 3.730 3.960 0.000 0.000 0.228 12 G C -0.868 173.987 174.900 -0.075 0.000 1.367 12 G CA -0.084 44.981 45.100 -0.059 0.000 0.871 12 G HN 0.202 nan 8.290 nan 0.000 0.560 13 L N -0.147 121.036 121.223 -0.068 0.000 2.482 13 L HA 0.825 5.165 4.340 0.000 0.000 0.269 13 L C -0.190 176.660 176.870 -0.035 0.000 0.967 13 L CA -0.581 54.231 54.840 -0.047 0.000 0.851 13 L CB 1.608 43.636 42.059 -0.052 0.000 1.242 13 L HN 0.788 nan 8.230 nan 0.000 0.404 14 R N 5.436 125.945 120.500 0.015 0.000 2.532 14 R HA 0.496 4.836 4.340 0.000 0.000 0.297 14 R C 0.029 176.384 176.300 0.091 0.000 0.984 14 R CA -0.719 55.389 56.100 0.013 0.000 0.884 14 R CB 1.937 32.180 30.300 -0.094 0.000 1.182 14 R HN 0.715 nan 8.270 nan 0.000 0.442 15 L N 1.294 122.553 121.223 0.060 0.000 2.591 15 L HA 0.168 4.508 4.340 0.000 0.000 0.228 15 L C 0.446 177.363 176.870 0.079 0.000 1.133 15 L CA 0.429 55.307 54.840 0.064 0.000 0.880 15 L CB -0.227 41.853 42.059 0.036 0.000 1.033 15 L HN 0.317 nan 8.230 nan 0.000 0.450 16 K N 0.637 121.103 120.400 0.110 0.000 2.385 16 K HA 0.462 4.782 4.320 0.000 0.000 0.248 16 K C -0.458 176.259 176.600 0.194 0.000 0.955 16 K CA -0.598 55.758 56.287 0.114 0.000 0.816 16 K CB 1.469 34.020 32.500 0.085 0.000 1.250 16 K HN -0.121 nan 8.250 nan 0.000 0.434 17 I N 5.009 125.665 120.570 0.142 0.000 2.775 17 I HA 0.007 4.177 4.170 0.000 0.000 0.290 17 I C -0.157 176.115 176.117 0.258 0.000 1.203 17 I CA 0.432 61.821 61.300 0.149 0.000 1.433 17 I CB -0.180 37.843 38.000 0.038 0.000 1.354 17 I HN 0.636 nan 8.210 nan 0.000 0.579 18 Y N 4.476 124.869 120.300 0.155 0.000 2.638 18 Y HA 0.666 5.216 4.550 0.000 0.000 0.339 18 Y C -1.263 174.752 175.900 0.192 0.000 1.084 18 Y CA -1.627 56.566 58.100 0.154 0.000 1.068 18 Y CB 1.017 39.535 38.460 0.096 0.000 1.294 18 Y HN 0.279 nan 8.280 nan 0.000 0.480 19 K N 2.123 122.651 120.400 0.214 0.000 2.206 19 K HA 0.277 4.597 4.320 0.000 0.000 0.264 19 K C -1.204 175.462 176.600 0.111 0.000 0.967 19 K CA -0.881 55.411 56.287 0.009 0.000 0.844 19 K CB 1.475 33.937 32.500 -0.063 0.000 1.099 19 K HN 0.834 nan 8.250 nan 0.000 0.441 20 D N 0.395 120.810 120.400 0.025 0.000 2.466 20 D HA -0.018 4.622 4.640 0.000 0.000 0.262 20 D C 1.072 177.434 176.300 0.104 0.000 1.177 20 D CA -0.489 53.595 54.000 0.141 0.000 1.035 20 D CB 0.420 41.291 40.800 0.118 0.000 1.105 20 D HN 0.532 nan 8.370 nan 0.000 0.551 21 T N -2.893 111.730 114.554 0.115 0.000 2.977 21 T HA -0.114 4.236 4.350 0.000 0.000 0.271 21 T C 0.960 175.710 174.700 0.083 0.000 1.105 21 T CA 0.773 62.923 62.100 0.083 0.000 1.116 21 T CB -0.210 68.704 68.868 0.076 0.000 0.878 21 T HN 0.345 nan 8.240 nan 0.000 0.509 22 E N 0.957 121.235 120.200 0.129 0.000 2.479 22 E HA 0.257 4.607 4.350 0.000 0.000 0.193 22 E C 1.588 178.251 176.600 0.106 0.000 1.049 22 E CA 0.487 56.991 56.400 0.173 0.000 0.870 22 E CB -0.092 29.780 29.700 0.287 0.000 0.944 22 E HN 0.748 nan 8.360 nan 0.000 0.492 23 G N 0.936 109.739 108.800 0.005 0.000 2.132 23 G HA2 -0.290 3.670 3.960 0.000 0.000 0.234 23 G HA3 -0.290 3.670 3.960 0.000 0.000 0.234 23 G C -0.279 174.399 174.900 -0.369 0.000 0.989 23 G CA -0.074 44.912 45.100 -0.190 0.000 0.676 23 G HN 0.213 nan 8.290 nan 0.000 0.522 24 Y N -0.268 119.917 120.300 -0.192 0.000 2.320 24 Y HA 0.608 5.158 4.550 0.000 0.000 0.334 24 Y C 0.720 176.469 175.900 -0.252 0.000 1.055 24 Y CA -1.146 56.830 58.100 -0.207 0.000 1.143 24 Y CB 0.697 39.082 38.460 -0.125 0.000 1.193 24 Y HN 0.174 nan 8.280 nan 0.000 0.477 25 Y N 1.795 122.092 120.300 -0.005 0.000 2.511 25 Y HA 0.277 4.827 4.550 0.000 0.000 0.332 25 Y C 0.602 176.421 175.900 -0.135 0.000 1.177 25 Y CA 0.032 58.084 58.100 -0.081 0.000 1.422 25 Y CB 0.570 39.004 38.460 -0.043 0.000 1.271 25 Y HN 0.521 nan 8.280 nan 0.000 0.550 26 T N 4.425 118.871 114.554 -0.180 0.000 2.864 26 T HA 0.713 5.063 4.350 0.000 0.000 0.299 26 T C -1.282 173.244 174.700 -0.290 0.000 1.166 26 T CA -0.712 61.193 62.100 -0.326 0.000 1.007 26 T CB 2.080 70.558 68.868 -0.650 0.000 1.219 26 T HN 0.548 nan 8.240 nan 0.000 0.506 27 I N -0.520 120.050 120.570 0.000 0.000 3.066 27 I HA 0.563 4.733 4.170 0.000 0.000 0.307 27 I C 0.553 176.816 176.117 0.245 0.000 1.366 27 I CA 0.320 61.732 61.300 0.186 0.000 0.972 27 I CB 1.556 39.645 38.000 0.149 0.000 1.307 27 I HN 0.929 nan 8.210 nan 0.000 0.470 28 G N 4.348 113.281 108.800 0.222 0.000 2.561 28 G HA2 -0.273 3.687 3.960 0.000 0.000 0.289 28 G HA3 -0.273 3.687 3.960 0.000 0.000 0.289 28 G C -0.133 174.843 174.900 0.128 0.000 1.169 28 G CA 0.359 45.549 45.100 0.150 0.000 0.980 28 G HN 0.757 nan 8.290 nan 0.000 0.550 29 I N 2.635 123.245 120.570 0.067 0.000 2.417 29 I HA 0.475 4.646 4.170 0.000 0.000 0.283 29 I C 1.353 177.560 176.117 0.151 0.000 1.121 29 I CA 0.613 61.862 61.300 -0.086 0.000 1.211 29 I CB 0.264 37.874 38.000 -0.650 0.000 1.492 29 I HN 1.807 nan 8.210 nan 0.000 0.522 30 G N 2.769 111.717 108.800 0.246 0.000 2.198 30 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 30 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 30 G C 0.293 175.305 174.900 0.186 0.000 1.025 30 G CA -0.144 45.135 45.100 0.299 0.000 0.769 30 G HN 0.743 nan 8.290 nan 0.000 0.507 31 H N -0.143 118.987 119.070 0.101 0.000 2.846 31 H HA 0.410 4.966 4.556 0.000 0.000 0.278 31 H C 0.614 175.925 175.328 -0.028 0.000 1.117 31 H CA -0.414 55.648 56.048 0.024 0.000 1.406 31 H CB 0.636 30.436 29.762 0.064 0.000 1.445 31 H HN 0.379 nan 8.280 nan 0.000 0.469 32 L N 5.949 126.853 121.223 -0.532 0.000 2.416 32 L HA 0.047 4.387 4.340 0.000 0.000 0.272 32 L C 0.059 176.747 176.870 -0.303 0.000 1.161 32 L CA -0.143 54.492 54.840 -0.342 0.000 0.845 32 L CB 0.497 42.338 42.059 -0.362 0.000 1.119 32 L HN 0.701 nan 8.230 nan 0.000 0.464 33 L N 3.053 124.256 121.223 -0.033 0.000 2.546 33 L HA 0.342 4.682 4.340 0.000 0.000 0.182 33 L C 0.479 177.421 176.870 0.121 0.000 1.167 33 L CA 0.623 55.503 54.840 0.067 0.000 0.845 33 L CB 0.132 42.265 42.059 0.123 0.000 1.134 33 L HN 0.803 nan 8.230 nan 0.000 0.500 34 T N -3.090 111.589 114.554 0.209 0.000 2.769 34 T HA 0.344 4.694 4.350 0.000 0.000 0.306 34 T C -0.985 173.787 174.700 0.121 0.000 1.400 34 T CA -1.007 61.212 62.100 0.199 0.000 1.007 34 T CB 2.063 71.027 68.868 0.160 0.000 1.392 34 T HN -0.096 nan 8.240 nan 0.000 0.500 35 K N 1.297 121.638 120.400 -0.098 0.000 2.202 35 K HA 0.582 4.902 4.320 0.000 0.000 0.264 35 K C 0.457 176.896 176.600 -0.267 0.000 1.010 35 K CA -0.590 55.423 56.287 -0.457 0.000 0.940 35 K CB 0.883 33.098 32.500 -0.475 0.000 0.983 35 K HN 0.811 nan 8.250 nan 0.000 0.475 36 S N 1.759 117.172 115.700 -0.478 0.000 2.651 36 S HA 0.566 5.036 4.470 0.000 0.000 0.291 36 S C -2.322 172.155 174.600 -0.205 0.000 1.141 36 S CA -1.322 56.631 58.200 -0.412 0.000 1.027 36 S CB 1.309 64.017 63.200 -0.820 0.000 1.043 36 S HN 0.295 nan 8.310 nan 0.000 0.530 37 P HA 0.433 nan 4.420 nan 0.000 0.302 37 P C -0.511 176.751 177.300 -0.064 0.000 1.307 37 P CA -0.801 62.266 63.100 -0.055 0.000 0.754 37 P CB 0.206 31.903 31.700 -0.004 0.000 1.298 38 S N 0.645 116.321 115.700 -0.041 0.000 2.579 38 S HA 0.034 4.504 4.470 0.000 0.000 0.275 38 S C 1.593 176.180 174.600 -0.022 0.000 1.345 38 S CA -0.461 57.718 58.200 -0.034 0.000 1.031 38 S CB -0.093 63.093 63.200 -0.022 0.000 0.892 38 S HN 0.432 nan 8.310 nan 0.000 0.529 39 I N 0.070 120.628 120.570 -0.020 0.000 3.010 39 I HA -0.121 4.049 4.170 0.000 0.000 0.271 39 I C 0.797 176.914 176.117 0.001 0.000 1.293 39 I CA 1.330 62.626 61.300 -0.007 0.000 1.452 39 I CB -1.366 36.631 38.000 -0.005 0.000 1.082 39 I HN 0.405 nan 8.210 nan 0.000 0.484 40 N N 2.315 121.014 118.700 -0.002 0.000 2.511 40 N HA 0.155 4.895 4.740 0.000 0.000 0.190 40 N C 1.055 176.567 175.510 0.003 0.000 1.037 40 N CA 0.879 53.929 53.050 0.001 0.000 0.895 40 N CB -0.265 38.221 38.487 -0.001 0.000 1.149 40 N HN 0.381 nan 8.380 nan 0.000 0.437 41 A N 2.175 124.995 122.820 -0.000 0.000 2.407 41 A HA 0.124 4.444 4.320 0.000 0.000 0.303 41 A C 0.843 178.432 177.584 0.008 0.000 0.910 41 A CA 0.492 52.530 52.037 0.002 0.000 1.219 41 A CB -1.116 17.884 19.000 -0.000 0.000 0.726 41 A HN 0.515 nan 8.150 nan 0.000 0.375 42 A N 2.810 125.634 122.820 0.007 0.000 2.551 42 A HA -0.145 4.175 4.320 0.000 0.000 0.234 42 A C 1.637 179.228 177.584 0.012 0.000 1.365 42 A CA 1.358 53.400 52.037 0.008 0.000 1.311 42 A CB -0.075 18.929 19.000 0.006 0.000 0.999 42 A HN 1.320 nan 8.150 nan 0.000 0.464 43 K N 1.153 121.559 120.400 0.011 0.000 2.074 43 K HA -0.191 4.129 4.320 0.000 0.000 0.209 43 K C 2.248 178.855 176.600 0.012 0.000 1.048 43 K CA 2.118 58.412 56.287 0.012 0.000 0.926 43 K CB -0.198 32.307 32.500 0.009 0.000 0.713 43 K HN 0.752 nan 8.250 nan 0.000 0.444 44 S N 0.425 116.131 115.700 0.009 0.000 2.355 44 S HA -0.131 4.339 4.470 0.000 0.000 0.222 44 S C 1.792 176.398 174.600 0.011 0.000 1.031 44 S CA 1.034 59.239 58.200 0.008 0.000 0.993 44 S CB -0.264 62.939 63.200 0.006 0.000 0.859 44 S HN 0.338 nan 8.310 nan 0.000 0.453 45 E N 0.654 120.862 120.200 0.013 0.000 2.086 45 E HA -0.195 4.155 4.350 0.000 0.000 0.200 45 E C 2.083 178.701 176.600 0.030 0.000 1.012 45 E CA 1.429 57.839 56.400 0.018 0.000 0.812 45 E CB -0.579 29.130 29.700 0.015 0.000 0.743 45 E HN 0.473 nan 8.360 nan 0.000 0.453 46 L N 1.925 123.169 121.223 0.034 0.000 1.970 46 L HA -0.210 4.130 4.340 0.000 0.000 0.212 46 L C 1.762 178.655 176.870 0.038 0.000 1.071 46 L CA 2.059 56.931 54.840 0.054 0.000 0.751 46 L CB -0.558 41.530 42.059 0.048 0.000 0.889 46 L HN -0.013 nan 8.230 nan 0.000 0.432 47 D N -0.428 119.982 120.400 0.016 0.000 2.149 47 D HA -0.244 4.396 4.640 0.000 0.000 0.198 47 D C 2.058 178.350 176.300 -0.013 0.000 0.990 47 D CA 1.407 55.404 54.000 -0.004 0.000 0.839 47 D CB -0.143 40.654 40.800 -0.003 0.000 0.948 47 D HN 0.465 nan 8.370 nan 0.000 0.460 48 K N 1.026 121.427 120.400 0.001 0.000 1.985 48 K HA -0.130 4.190 4.320 0.000 0.000 0.210 48 K C 2.141 178.741 176.600 -0.000 0.000 1.047 48 K CA 1.365 57.652 56.287 0.000 0.000 0.932 48 K CB -0.106 32.399 32.500 0.009 0.000 0.716 48 K HN -0.004 nan 8.250 nan 0.000 0.439 49 A N 1.572 124.410 122.820 0.030 0.000 1.917 49 A HA -0.174 4.146 4.320 0.000 0.000 0.219 49 A C 2.161 179.716 177.584 -0.048 0.000 1.182 49 A CA 1.751 53.836 52.037 0.079 0.000 0.633 49 A CB -0.645 18.477 19.000 0.204 0.000 0.819 49 A HN 0.407 nan 8.150 nan 0.000 0.448 50 I N -0.169 120.311 120.570 -0.151 0.000 2.252 50 I HA -0.241 3.929 4.170 0.000 0.000 0.245 50 I C 2.058 178.031 176.117 -0.240 0.000 1.102 50 I CA 1.169 62.243 61.300 -0.376 0.000 1.385 50 I CB -0.458 37.397 38.000 -0.242 0.000 1.064 50 I HN 0.325 nan 8.210 nan 0.000 0.414 51 N N 1.083 119.710 118.700 -0.121 0.000 2.244 51 N HA -0.104 4.636 4.740 0.000 0.000 0.183 51 N C 1.860 177.331 175.510 -0.066 0.000 1.016 51 N CA 1.424 54.425 53.050 -0.080 0.000 0.866 51 N CB -0.178 38.282 38.487 -0.045 0.000 0.980 51 N HN 0.346 nan 8.380 nan 0.000 0.430 52 A N 0.927 123.714 122.820 -0.056 0.000 1.930 52 A HA 0.067 4.387 4.320 0.000 0.000 0.217 52 A C 2.350 179.917 177.584 -0.028 0.000 1.175 52 A CA 1.665 53.689 52.037 -0.022 0.000 0.627 52 A CB -0.562 18.444 19.000 0.009 0.000 0.815 52 A HN 0.298 nan 8.150 nan 0.000 0.443 53 A N -0.201 122.566 122.820 -0.089 0.000 1.930 53 A HA -0.097 4.223 4.320 0.000 0.000 0.217 53 A C 2.085 179.628 177.584 -0.068 0.000 1.175 53 A CA 1.633 53.619 52.037 -0.086 0.000 0.627 53 A CB -0.347 18.477 19.000 -0.293 0.000 0.815 53 A HN 0.519 nan 8.150 nan 0.000 0.443 54 K N -0.448 119.893 120.400 -0.097 0.000 2.148 54 K HA -0.071 4.249 4.320 0.000 0.000 0.204 54 K C 2.367 178.952 176.600 -0.025 0.000 1.050 54 K CA 1.192 57.444 56.287 -0.058 0.000 0.942 54 K CB -0.154 32.307 32.500 -0.066 0.000 0.724 54 K HN 0.434 nan 8.250 nan 0.000 0.446 55 S N 1.000 116.688 115.700 -0.021 0.000 2.368 55 S HA -0.137 4.333 4.470 0.000 0.000 0.224 55 S C 1.781 176.388 174.600 0.010 0.000 1.029 55 S CA 1.133 59.330 58.200 -0.005 0.000 0.988 55 S CB -0.043 63.155 63.200 -0.003 0.000 0.838 55 S HN 0.190 nan 8.310 nan 0.000 0.462 56 E N 0.923 121.135 120.200 0.021 0.000 2.085 56 E HA -0.131 4.219 4.350 0.000 0.000 0.194 56 E C 2.071 178.705 176.600 0.057 0.000 0.994 56 E CA 0.908 57.336 56.400 0.047 0.000 0.801 56 E CB -0.632 29.109 29.700 0.068 0.000 0.743 56 E HN 0.474 nan 8.360 nan 0.000 0.453 57 L N 1.739 122.989 121.223 0.045 0.000 2.056 57 L HA -0.148 4.193 4.340 0.000 0.000 0.207 57 L C 1.511 178.388 176.870 0.010 0.000 1.078 57 L CA 1.859 56.721 54.840 0.036 0.000 0.749 57 L CB -0.449 41.627 42.059 0.028 0.000 0.901 57 L HN -0.107 nan 8.230 nan 0.000 0.433 58 D N -0.259 120.145 120.400 0.007 0.000 2.144 58 D HA -0.233 4.407 4.640 0.000 0.000 0.199 58 D C 2.123 178.425 176.300 0.003 0.000 0.984 58 D CA 1.454 55.455 54.000 0.001 0.000 0.834 58 D CB -0.067 40.733 40.800 -0.001 0.000 0.955 58 D HN 0.422 nan 8.370 nan 0.000 0.465 59 K N 0.601 121.007 120.400 0.011 0.000 2.057 59 K HA -0.063 4.257 4.320 0.000 0.000 0.207 59 K C 1.946 178.552 176.600 0.011 0.000 1.049 59 K CA 1.318 57.613 56.287 0.013 0.000 0.931 59 K CB -0.027 32.486 32.500 0.022 0.000 0.714 59 K HN 0.028 nan 8.250 nan 0.000 0.440 60 A N 1.032 123.858 122.820 0.010 0.000 1.930 60 A HA -0.058 4.262 4.320 0.000 0.000 0.217 60 A C 1.995 179.559 177.584 -0.034 0.000 1.175 60 A CA 1.066 53.095 52.037 -0.014 0.000 0.627 60 A CB -0.301 18.670 19.000 -0.049 0.000 0.815 60 A HN 0.309 nan 8.150 nan 0.000 0.443 61 I N -1.390 119.162 120.570 -0.030 0.000 2.584 61 I HA 0.068 4.238 4.170 0.000 0.000 0.255 61 I C 1.837 177.947 176.117 -0.012 0.000 1.145 61 I CA 1.500 62.785 61.300 -0.025 0.000 1.462 61 I CB -1.365 36.623 38.000 -0.021 0.000 1.102 61 I HN 0.528 nan 8.210 nan 0.000 0.433 62 G N 1.540 110.336 108.800 -0.006 0.000 2.132 62 G HA2 -0.045 3.915 3.960 0.000 0.000 0.228 62 G HA3 -0.045 3.915 3.960 0.000 0.000 0.228 62 G C 0.252 175.151 174.900 -0.002 0.000 1.000 62 G CA 0.312 45.410 45.100 -0.002 0.000 0.693 62 G HN 0.795 nan 8.290 nan 0.000 0.515 63 A N -0.992 121.826 122.820 -0.003 0.000 2.602 63 A HA 0.755 5.075 4.320 0.000 0.000 0.290 63 A C -0.462 177.120 177.584 -0.002 0.000 1.114 63 A CA -0.209 51.827 52.037 -0.002 0.000 0.683 63 A CB 1.003 20.002 19.000 -0.002 0.000 1.281 63 A HN 0.663 nan 8.150 nan 0.000 0.416 64 N N 1.144 119.842 118.700 -0.002 0.000 2.482 64 N HA 0.162 4.902 4.740 0.000 0.000 0.242 64 N C 1.040 176.548 175.510 -0.003 0.000 1.100 64 N CA 0.708 53.757 53.050 -0.003 0.000 0.946 64 N CB 0.901 39.386 38.487 -0.003 0.000 1.227 64 N HN 0.738 nan 8.380 nan 0.000 0.508 65 T N 0.304 114.856 114.554 -0.003 0.000 3.051 65 T HA -0.007 4.343 4.350 0.000 0.000 0.255 65 T C 0.907 175.606 174.700 -0.002 0.000 1.085 65 T CA 0.194 62.293 62.100 -0.001 0.000 1.109 65 T CB -0.117 68.751 68.868 0.001 0.000 0.921 65 T HN 0.513 nan 8.240 nan 0.000 0.488 66 N N 1.004 119.700 118.700 -0.007 0.000 2.741 66 N HA -0.166 4.574 4.740 0.000 0.000 0.250 66 N C 0.914 176.418 175.510 -0.010 0.000 1.115 66 N CA 1.510 54.553 53.050 -0.010 0.000 0.724 66 N CB -1.598 36.885 38.487 -0.006 0.000 1.090 66 N HN 1.216 nan 8.380 nan 0.000 0.558 67 G N -2.929 105.866 108.800 -0.009 0.000 2.143 67 G HA2 -0.192 3.768 3.960 0.000 0.000 0.249 67 G HA3 -0.192 3.768 3.960 0.000 0.000 0.249 67 G C -0.196 174.715 174.900 0.018 0.000 0.981 67 G CA 0.291 45.388 45.100 -0.004 0.000 0.665 67 G HN 0.940 nan 8.290 nan 0.000 0.528 68 V N 1.556 121.480 119.914 0.018 0.000 2.686 68 V HA 0.789 4.909 4.120 0.000 0.000 0.306 68 V C 0.376 176.483 176.094 0.022 0.000 1.065 68 V CA -0.435 61.880 62.300 0.026 0.000 0.894 68 V CB 1.931 33.766 31.823 0.020 0.000 1.004 68 V HN 0.745 nan 8.190 nan 0.000 0.424 69 I N 0.833 121.420 120.570 0.029 0.000 3.145 69 I HA 0.887 5.057 4.170 0.000 0.000 0.313 69 I C 0.246 176.376 176.117 0.023 0.000 1.122 69 I CA -0.679 60.635 61.300 0.023 0.000 0.987 69 I CB 2.517 40.531 38.000 0.023 0.000 1.236 69 I HN 0.645 nan 8.210 nan 0.000 0.453 70 T N -1.191 113.374 114.554 0.018 0.000 2.881 70 T HA 0.289 4.639 4.350 0.000 0.000 0.278 70 T C 0.780 175.494 174.700 0.022 0.000 0.982 70 T CA -0.481 61.630 62.100 0.017 0.000 0.989 70 T CB 1.772 70.648 68.868 0.013 0.000 1.058 70 T HN 0.913 nan 8.240 nan 0.000 0.529 71 K N 0.112 120.524 120.400 0.020 0.000 2.057 71 K HA -0.172 4.148 4.320 0.000 0.000 0.207 71 K C 1.431 178.051 176.600 0.033 0.000 1.049 71 K CA 1.777 58.078 56.287 0.024 0.000 0.931 71 K CB -0.368 32.142 32.500 0.016 0.000 0.714 71 K HN 0.598 nan 8.250 nan 0.000 0.440 72 D N 0.894 121.310 120.400 0.026 0.000 2.123 72 D HA -0.152 4.488 4.640 0.000 0.000 0.196 72 D C 1.710 178.032 176.300 0.036 0.000 0.992 72 D CA 1.313 55.330 54.000 0.028 0.000 0.833 72 D CB -0.059 40.751 40.800 0.016 0.000 0.954 72 D HN 0.381 nan 8.370 nan 0.000 0.455 73 E N 0.305 120.522 120.200 0.028 0.000 2.077 73 E HA -0.107 4.243 4.350 0.000 0.000 0.193 73 E C 2.084 178.707 176.600 0.039 0.000 0.989 73 E CA 0.970 57.384 56.400 0.024 0.000 0.800 73 E CB -0.063 29.643 29.700 0.011 0.000 0.746 73 E HN 0.206 nan 8.360 nan 0.000 0.452 74 A N 1.393 124.244 122.820 0.051 0.000 1.933 74 A HA -0.237 4.083 4.320 0.000 0.000 0.218 74 A C 1.887 179.556 177.584 0.142 0.000 1.175 74 A CA 1.433 53.515 52.037 0.075 0.000 0.628 74 A CB -0.355 18.681 19.000 0.059 0.000 0.814 74 A HN 0.166 nan 8.150 nan 0.000 0.444 75 E N -0.622 119.664 120.200 0.143 0.000 2.152 75 E HA -0.164 4.186 4.350 0.000 0.000 0.192 75 E C 2.027 178.760 176.600 0.222 0.000 0.983 75 E CA 1.170 57.711 56.400 0.234 0.000 0.818 75 E CB -0.077 29.716 29.700 0.155 0.000 0.758 75 E HN 0.684 nan 8.360 nan 0.000 0.467 76 K N 1.118 121.595 120.400 0.128 0.000 2.025 76 K HA -0.109 4.212 4.320 0.000 0.000 0.207 76 K C 2.069 178.739 176.600 0.117 0.000 1.049 76 K CA 0.808 57.151 56.287 0.094 0.000 0.933 76 K CB 0.017 32.544 32.500 0.045 0.000 0.714 76 K HN 0.053 nan 8.250 nan 0.000 0.438 77 L N 0.266 121.548 121.223 0.099 0.000 2.083 77 L HA -0.150 4.190 4.340 0.000 0.000 0.209 77 L C 2.417 179.457 176.870 0.283 0.000 1.083 77 L CA 0.776 55.658 54.840 0.070 0.000 0.752 77 L CB -0.499 41.484 42.059 -0.127 0.000 0.899 77 L HN 0.211 nan 8.230 nan 0.000 0.433 78 F N 1.516 121.572 119.950 0.178 0.000 2.134 78 F HA -0.177 4.351 4.527 0.000 0.000 0.299 78 F C 2.407 178.398 175.800 0.319 0.000 1.097 78 F CA 1.367 59.539 58.000 0.288 0.000 1.264 78 F CB -0.503 38.649 39.000 0.253 0.000 1.001 78 F HN 0.101 nan 8.300 nan 0.000 0.479 79 N N 0.539 119.392 118.700 0.255 0.000 2.120 79 N HA -0.191 4.549 4.740 0.000 0.000 0.188 79 N C 1.867 177.462 175.510 0.140 0.000 1.024 79 N CA 1.567 54.724 53.050 0.178 0.000 0.852 79 N CB -0.563 37.987 38.487 0.104 0.000 1.003 79 N HN 0.515 nan 8.380 nan 0.000 0.424 80 Q N 0.314 120.197 119.800 0.138 0.000 2.084 80 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 80 Q C 1.003 177.074 176.000 0.119 0.000 0.978 80 Q CA 1.106 56.973 55.803 0.107 0.000 0.844 80 Q CB -0.002 28.791 28.738 0.091 0.000 0.898 80 Q HN 0.343 nan 8.270 nan 0.000 0.426 81 D N -0.198 120.320 120.400 0.197 0.000 2.183 81 D HA -0.091 4.549 4.640 0.000 0.000 0.203 81 D C 1.936 178.370 176.300 0.224 0.000 0.969 81 D CA 0.705 54.813 54.000 0.180 0.000 0.842 81 D CB 0.008 40.943 40.800 0.225 0.000 0.957 81 D HN 0.043 nan 8.370 nan 0.000 0.484 82 V N 1.142 121.176 119.914 0.200 0.000 2.358 82 V HA -0.197 3.923 4.120 0.000 0.000 0.246 82 V C 2.163 178.244 176.094 -0.022 0.000 1.047 82 V CA 1.583 63.874 62.300 -0.014 0.000 1.035 82 V CB -0.353 31.114 31.823 -0.594 0.000 0.658 82 V HN 0.081 nan 8.190 nan 0.000 0.452 83 D N 0.562 120.969 120.400 0.012 0.000 2.104 83 D HA -0.169 4.471 4.640 0.000 0.000 0.194 83 D C 2.162 178.461 176.300 -0.001 0.000 0.994 83 D CA 1.780 55.790 54.000 0.015 0.000 0.830 83 D CB -0.138 40.687 40.800 0.041 0.000 0.959 83 D HN 0.363 nan 8.370 nan 0.000 0.452 84 A N 0.488 123.314 122.820 0.010 0.000 1.933 84 A HA 0.008 4.328 4.320 0.000 0.000 0.218 84 A C 2.370 179.933 177.584 -0.034 0.000 1.175 84 A CA 2.345 54.374 52.037 -0.014 0.000 0.628 84 A CB -0.855 18.135 19.000 -0.017 0.000 0.814 84 A HN 0.313 nan 8.150 nan 0.000 0.444 85 A N -0.576 122.237 122.820 -0.012 0.000 1.898 85 A HA 0.024 4.344 4.320 0.000 0.000 0.216 85 A C 2.225 179.764 177.584 -0.075 0.000 1.181 85 A CA 1.739 53.765 52.037 -0.019 0.000 0.620 85 A CB -0.880 18.172 19.000 0.087 0.000 0.819 85 A HN 0.378 nan 8.150 nan 0.000 0.442 86 V N 0.081 119.942 119.914 -0.087 0.000 2.307 86 V HA -0.263 3.858 4.120 0.000 0.000 0.245 86 V C 2.611 178.602 176.094 -0.171 0.000 1.045 86 V CA 2.202 64.401 62.300 -0.168 0.000 1.024 86 V CB -0.855 30.900 31.823 -0.113 0.000 0.651 86 V HN 0.517 nan 8.190 nan 0.000 0.449 87 R N 0.227 120.668 120.500 -0.099 0.000 2.105 87 R HA -0.120 4.220 4.340 0.000 0.000 0.239 87 R C 2.466 178.713 176.300 -0.088 0.000 1.135 87 R CA 1.468 57.520 56.100 -0.081 0.000 0.967 87 R CB -0.826 29.447 30.300 -0.045 0.000 0.861 87 R HN 0.602 nan 8.270 nan 0.000 0.442 88 G N 1.089 109.836 108.800 -0.088 0.000 2.418 88 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 88 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 88 G C 1.445 176.286 174.900 -0.098 0.000 1.158 88 G CA 0.506 45.557 45.100 -0.080 0.000 0.771 88 G HN 0.160 nan 8.290 nan 0.000 0.545 89 I N 0.321 120.801 120.570 -0.150 0.000 2.179 89 I HA -0.109 4.061 4.170 0.000 0.000 0.242 89 I C 2.617 178.632 176.117 -0.170 0.000 1.088 89 I CA 0.773 61.961 61.300 -0.186 0.000 1.357 89 I CB -0.143 37.640 38.000 -0.362 0.000 1.051 89 I HN 0.112 nan 8.210 nan 0.000 0.409 90 L N 0.637 121.743 121.223 -0.195 0.000 2.275 90 L HA -0.143 4.197 4.340 0.000 0.000 0.215 90 L C 2.501 179.334 176.870 -0.061 0.000 1.119 90 L CA 0.960 55.726 54.840 -0.123 0.000 0.790 90 L CB -0.529 41.461 42.059 -0.116 0.000 0.919 90 L HN 0.372 nan 8.230 nan 0.000 0.443 91 R N -0.596 119.868 120.500 -0.059 0.000 2.317 91 R HA 0.046 4.386 4.340 0.000 0.000 0.208 91 R C 0.667 176.950 176.300 -0.028 0.000 0.914 91 R CA -0.020 56.059 56.100 -0.036 0.000 1.060 91 R CB -0.175 30.105 30.300 -0.034 0.000 1.015 91 R HN 0.160 nan 8.270 nan 0.000 0.498 92 N N 0.966 119.646 118.700 -0.034 0.000 2.422 92 N HA 0.137 4.877 4.740 0.000 0.000 0.266 92 N C 0.351 175.855 175.510 -0.009 0.000 1.007 92 N CA 0.183 53.220 53.050 -0.022 0.000 0.941 92 N CB 1.886 40.357 38.487 -0.028 0.000 1.115 92 N HN 0.219 nan 8.380 nan 0.000 0.492 93 A N 4.442 127.260 122.820 -0.003 0.000 2.070 93 A HA -0.120 4.200 4.320 0.000 0.000 0.220 93 A C 1.862 179.452 177.584 0.010 0.000 1.159 93 A CA 1.338 53.378 52.037 0.004 0.000 0.656 93 A CB -0.003 18.999 19.000 0.003 0.000 0.800 93 A HN 0.780 nan 8.150 nan 0.000 0.453 94 K N -0.878 119.527 120.400 0.009 0.000 2.202 94 K HA 0.246 4.566 4.320 0.000 0.000 0.201 94 K C 1.646 178.260 176.600 0.023 0.000 1.051 94 K CA 0.623 56.919 56.287 0.015 0.000 0.977 94 K CB -0.107 32.403 32.500 0.016 0.000 0.792 94 K HN 0.413 nan 8.250 nan 0.000 0.469 95 L N 1.121 122.354 121.223 0.017 0.000 2.162 95 L HA -0.031 4.309 4.340 0.000 0.000 0.205 95 L C 2.518 179.424 176.870 0.060 0.000 1.086 95 L CA 0.847 55.704 54.840 0.029 0.000 0.778 95 L CB -0.252 41.805 42.059 -0.003 0.000 0.928 95 L HN 0.105 nan 8.230 nan 0.000 0.446 96 K N 0.744 121.167 120.400 0.037 0.000 2.009 96 K HA -0.163 4.157 4.320 0.000 0.000 0.210 96 K C -0.516 176.153 176.600 0.115 0.000 1.049 96 K CA 1.646 57.974 56.287 0.068 0.000 0.929 96 K CB -0.812 31.707 32.500 0.032 0.000 0.714 96 K HN 0.167 nan 8.250 nan 0.000 0.440 97 P HA -0.126 nan 4.420 nan 0.000 0.218 97 P C 1.507 178.856 177.300 0.083 0.000 1.148 97 P CA 1.071 64.213 63.100 0.069 0.000 0.822 97 P CB -0.011 31.713 31.700 0.041 0.000 0.784 98 V N -0.854 119.116 119.914 0.092 0.000 2.307 98 V HA -0.244 3.877 4.120 0.000 0.000 0.245 98 V C 2.600 178.782 176.094 0.147 0.000 1.045 98 V CA 1.669 64.028 62.300 0.098 0.000 1.024 98 V CB -1.568 30.304 31.823 0.082 0.000 0.651 98 V HN -0.037 nan 8.190 nan 0.000 0.449 99 Y N 1.625 121.952 120.300 0.046 0.000 2.114 99 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 99 Y C 2.368 178.296 175.900 0.047 0.000 1.165 99 Y CA 2.166 60.297 58.100 0.051 0.000 1.148 99 Y CB -0.339 38.141 38.460 0.033 0.000 0.972 99 Y HN 0.328 nan 8.280 nan 0.000 0.504 100 D N -0.909 119.588 120.400 0.161 0.000 2.218 100 D HA -0.149 4.491 4.640 0.000 0.000 0.204 100 D C 2.344 178.648 176.300 0.007 0.000 0.976 100 D CA 1.494 55.532 54.000 0.063 0.000 0.853 100 D CB -0.420 40.438 40.800 0.097 0.000 0.939 100 D HN 0.496 nan 8.370 nan 0.000 0.481 101 S N -0.554 115.165 115.700 0.031 0.000 2.527 101 S HA 0.023 4.493 4.470 0.000 0.000 0.222 101 S C 0.993 175.625 174.600 0.053 0.000 0.985 101 S CA -0.130 58.094 58.200 0.039 0.000 0.921 101 S CB -0.116 63.115 63.200 0.052 0.000 0.772 101 S HN 0.079 nan 8.310 nan 0.000 0.529 102 L N 2.814 124.042 121.223 0.008 0.000 2.399 102 L HA 0.414 4.754 4.340 0.000 0.000 0.265 102 L C 0.458 177.275 176.870 -0.088 0.000 1.089 102 L CA -1.005 53.842 54.840 0.010 0.000 0.802 102 L CB 0.552 42.605 42.059 -0.010 0.000 1.180 102 L HN 0.355 nan 8.230 nan 0.000 0.454 103 D N 0.933 121.282 120.400 -0.084 0.000 2.383 103 D HA 0.123 4.763 4.640 0.000 0.000 0.248 103 D C 0.768 176.958 176.300 -0.184 0.000 1.170 103 D CA -0.193 53.735 54.000 -0.121 0.000 0.977 103 D CB 1.504 42.231 40.800 -0.122 0.000 1.120 103 D HN 0.570 nan 8.370 nan 0.000 0.481 104 A N 0.846 123.572 122.820 -0.158 0.000 1.917 104 A HA -0.144 4.176 4.320 0.000 0.000 0.219 104 A C 2.333 179.794 177.584 -0.204 0.000 1.182 104 A CA 1.722 53.672 52.037 -0.144 0.000 0.633 104 A CB -0.920 18.047 19.000 -0.055 0.000 0.819 104 A HN 0.450 nan 8.150 nan 0.000 0.448 105 V N -0.258 119.456 119.914 -0.332 0.000 2.358 105 V HA -0.224 3.897 4.120 0.000 0.000 0.246 105 V C 2.576 178.323 176.094 -0.579 0.000 1.047 105 V CA 2.123 64.031 62.300 -0.654 0.000 1.035 105 V CB -0.788 30.516 31.823 -0.866 0.000 0.658 105 V HN 0.518 nan 8.190 nan 0.000 0.452 106 R N -0.369 119.880 120.500 -0.419 0.000 2.148 106 R HA -0.037 4.303 4.340 0.000 0.000 0.223 106 R C 2.515 178.706 176.300 -0.182 0.000 1.088 106 R CA 0.860 56.768 56.100 -0.320 0.000 0.985 106 R CB -0.263 29.928 30.300 -0.181 0.000 0.880 106 R HN 0.470 nan 8.270 nan 0.000 0.451 107 R N 0.367 120.750 120.500 -0.196 0.000 2.096 107 R HA -0.084 4.256 4.340 0.000 0.000 0.235 107 R C 2.292 178.589 176.300 -0.006 0.000 1.127 107 R CA 1.432 57.436 56.100 -0.160 0.000 0.968 107 R CB -0.293 29.754 30.300 -0.422 0.000 0.861 107 R HN 0.181 nan 8.270 nan 0.000 0.440 108 A N 1.073 123.834 122.820 -0.099 0.000 1.933 108 A HA -0.110 4.210 4.320 0.000 0.000 0.218 108 A C 2.338 179.843 177.584 -0.132 0.000 1.175 108 A CA 1.642 53.649 52.037 -0.050 0.000 0.628 108 A CB -0.570 18.459 19.000 0.049 0.000 0.814 108 A HN 0.403 nan 8.150 nan 0.000 0.444 109 A N -0.677 121.940 122.820 -0.339 0.000 1.933 109 A HA -0.026 4.294 4.320 0.000 0.000 0.218 109 A C 2.113 179.534 177.584 -0.272 0.000 1.175 109 A CA 1.693 53.413 52.037 -0.529 0.000 0.628 109 A CB -0.519 17.648 19.000 -1.387 0.000 0.814 109 A HN 0.612 nan 8.150 nan 0.000 0.444 110 L N -0.220 120.997 121.223 -0.009 0.000 2.109 110 L HA -0.017 4.323 4.340 0.000 0.000 0.207 110 L C 2.175 179.107 176.870 0.103 0.000 1.086 110 L CA 1.487 56.470 54.840 0.237 0.000 0.760 110 L CB -0.344 41.926 42.059 0.351 0.000 0.910 110 L HN 0.421 nan 8.230 nan 0.000 0.437 111 I N -0.303 120.322 120.570 0.091 0.000 2.286 111 I HA -0.294 3.876 4.170 0.000 0.000 0.248 111 I C 2.351 178.492 176.117 0.040 0.000 1.115 111 I CA 1.249 62.578 61.300 0.048 0.000 1.392 111 I CB -0.591 37.425 38.000 0.027 0.000 1.065 111 I HN 0.430 nan 8.210 nan 0.000 0.418 112 N N 1.394 120.097 118.700 0.005 0.000 2.069 112 N HA -0.201 4.539 4.740 0.000 0.000 0.191 112 N C 1.949 177.509 175.510 0.083 0.000 1.031 112 N CA 1.792 54.860 53.050 0.030 0.000 0.852 112 N CB -0.093 38.406 38.487 0.020 0.000 1.018 112 N HN 0.291 nan 8.380 nan 0.000 0.423 113 M N -0.089 119.512 119.600 0.000 0.000 2.117 113 M HA -0.122 4.359 4.480 0.000 0.000 0.262 113 M C 2.203 178.427 176.300 -0.126 0.000 1.065 113 M CA 1.046 56.250 55.300 -0.161 0.000 1.114 113 M CB -0.143 32.245 32.600 -0.352 0.000 1.361 113 M HN -0.054 nan 8.290 nan 0.000 0.408 114 V N -0.258 119.623 119.914 -0.054 0.000 2.515 114 V HA -0.253 3.867 4.120 0.000 0.000 0.250 114 V C 2.074 178.176 176.094 0.013 0.000 1.058 114 V CA 1.662 63.934 62.300 -0.046 0.000 1.064 114 V CB -0.737 31.064 31.823 -0.037 0.000 0.675 114 V HN 0.364 nan 8.190 nan 0.000 0.461 115 F N 0.644 120.554 119.950 -0.067 0.000 2.146 115 F HA -0.204 4.323 4.527 0.000 0.000 0.298 115 F C 2.545 178.327 175.800 -0.030 0.000 1.096 115 F CA 2.294 60.275 58.000 -0.033 0.000 1.275 115 F CB -0.112 38.891 39.000 0.006 0.000 1.008 115 F HN 0.127 nan 8.300 nan 0.000 0.480 116 Q N -0.428 119.509 119.800 0.228 0.000 2.096 116 Q HA -0.117 4.223 4.340 0.000 0.000 0.197 116 Q C 1.777 177.767 176.000 -0.017 0.000 0.964 116 Q CA 1.558 57.445 55.803 0.140 0.000 0.838 116 Q CB 0.016 28.879 28.738 0.209 0.000 0.906 116 Q HN 0.471 nan 8.270 nan 0.000 0.444 117 M N -0.714 118.841 119.600 -0.074 0.000 2.308 117 M HA 0.266 4.746 4.480 0.000 0.000 0.269 117 M C 0.255 176.490 176.300 -0.108 0.000 1.040 117 M CA 0.408 55.648 55.300 -0.099 0.000 1.024 117 M CB 1.770 34.287 32.600 -0.138 0.000 1.465 117 M HN 0.282 nan 8.290 nan 0.000 0.517 118 G N 1.461 110.189 108.800 -0.120 0.000 2.733 118 G HA2 -0.205 3.756 3.960 0.000 0.000 0.686 118 G HA3 -0.205 3.756 3.960 0.000 0.000 0.686 118 G C 0.082 174.933 174.900 -0.083 0.000 1.373 118 G CA -0.036 44.998 45.100 -0.111 0.000 0.838 118 G HN 0.461 nan 8.290 nan 0.000 0.588 119 E N -0.342 119.814 120.200 -0.073 0.000 2.033 119 E HA -0.203 4.147 4.350 0.000 0.000 0.199 119 E C 2.505 179.084 176.600 -0.036 0.000 1.011 119 E CA 2.391 58.757 56.400 -0.057 0.000 0.815 119 E CB -0.288 29.380 29.700 -0.053 0.000 0.755 119 E HN 0.636 nan 8.360 nan 0.000 0.451 120 T N -0.183 114.355 114.554 -0.027 0.000 2.759 120 T HA -0.122 4.228 4.350 0.000 0.000 0.269 120 T C 1.629 176.340 174.700 0.019 0.000 1.042 120 T CA 1.186 63.283 62.100 -0.005 0.000 1.140 120 T CB -0.591 68.274 68.868 -0.006 0.000 0.864 120 T HN 0.447 nan 8.240 nan 0.000 0.455 121 G N 0.911 109.720 108.800 0.015 0.000 2.421 121 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 121 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 121 G C 1.674 176.653 174.900 0.132 0.000 1.171 121 G CA 0.893 46.033 45.100 0.067 0.000 0.775 121 G HN 0.454 nan 8.290 nan 0.000 0.543 122 V N 1.487 121.400 119.914 -0.002 0.000 2.548 122 V HA -0.025 4.095 4.120 0.000 0.000 0.249 122 V C 3.241 179.366 176.094 0.052 0.000 1.055 122 V CA 1.642 63.885 62.300 -0.096 0.000 1.065 122 V CB -0.664 31.026 31.823 -0.223 0.000 0.681 122 V HN 0.450 nan 8.190 nan 0.000 0.462 123 A N 0.705 123.551 122.820 0.043 0.000 2.125 123 A HA -0.034 4.286 4.320 0.000 0.000 0.219 123 A C 2.251 179.889 177.584 0.091 0.000 1.156 123 A CA 1.554 53.621 52.037 0.050 0.000 0.671 123 A CB -0.794 18.218 19.000 0.021 0.000 0.794 123 A HN 0.547 nan 8.150 nan 0.000 0.459 124 G N -1.924 106.960 108.800 0.139 0.000 2.712 124 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 124 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 124 G C 0.349 175.315 174.900 0.110 0.000 1.142 124 G CA -0.087 45.075 45.100 0.104 0.000 0.789 124 G HN 0.361 nan 8.290 nan 0.000 0.535 125 F N 2.536 122.465 119.950 -0.035 0.000 2.668 125 F HA 0.201 4.729 4.527 0.001 0.000 0.365 125 F C 2.016 177.796 175.800 -0.033 0.000 1.165 125 F CA -0.289 57.691 58.000 -0.032 0.000 1.344 125 F CB -0.568 38.399 39.000 -0.054 0.000 1.658 125 F HN -0.064 nan 8.300 nan 0.000 0.620 126 T N -0.665 113.935 114.554 0.076 0.000 2.665 126 T HA -0.254 4.096 4.350 0.000 0.000 0.268 126 T C 2.032 176.749 174.700 0.029 0.000 1.035 126 T CA 1.765 63.889 62.100 0.041 0.000 1.151 126 T CB -0.071 68.803 68.868 0.010 0.000 0.862 126 T HN 0.366 nan 8.240 nan 0.000 0.438 127 N N 0.851 119.561 118.700 0.016 0.000 2.188 127 N HA 0.005 4.745 4.740 0.000 0.000 0.184 127 N C 2.199 177.721 175.510 0.019 0.000 1.018 127 N CA 0.878 53.932 53.050 0.007 0.000 0.858 127 N CB -0.445 38.037 38.487 -0.008 0.000 0.989 127 N HN 0.269 nan 8.380 nan 0.000 0.426 128 S N 1.253 116.992 115.700 0.066 0.000 2.368 128 S HA 0.079 4.549 4.470 0.000 0.000 0.224 128 S C 2.149 176.742 174.600 -0.011 0.000 1.029 128 S CA 0.482 58.716 58.200 0.058 0.000 0.988 128 S CB -0.151 63.151 63.200 0.170 0.000 0.838 128 S HN 0.220 nan 8.310 nan 0.000 0.462 129 L N 1.058 122.290 121.223 0.014 0.000 2.046 129 L HA -0.105 4.235 4.340 0.000 0.000 0.208 129 L C 2.714 179.567 176.870 -0.027 0.000 1.077 129 L CA 1.305 56.134 54.840 -0.019 0.000 0.747 129 L CB -0.434 41.634 42.059 0.015 0.000 0.896 129 L HN 0.260 nan 8.230 nan 0.000 0.432 130 R N 0.307 120.794 120.500 -0.021 0.000 2.075 130 R HA -0.156 4.185 4.340 0.000 0.000 0.232 130 R C 2.317 178.576 176.300 -0.068 0.000 1.126 130 R CA 1.425 57.504 56.100 -0.036 0.000 0.963 130 R CB -0.133 30.149 30.300 -0.029 0.000 0.858 130 R HN 0.279 nan 8.270 nan 0.000 0.435 131 M N 0.477 120.034 119.600 -0.070 0.000 2.159 131 M HA -0.161 4.319 4.480 0.000 0.000 0.263 131 M C 2.221 178.421 176.300 -0.166 0.000 1.063 131 M CA 1.508 56.743 55.300 -0.109 0.000 1.110 131 M CB -0.188 32.368 32.600 -0.073 0.000 1.374 131 M HN 0.187 nan 8.290 nan 0.000 0.411 132 L N -0.261 120.896 121.223 -0.110 0.000 2.017 132 L HA -0.254 4.086 4.340 0.000 0.000 0.208 132 L C 2.646 179.456 176.870 -0.099 0.000 1.073 132 L CA 1.556 56.366 54.840 -0.051 0.000 0.745 132 L CB -0.705 41.329 42.059 -0.041 0.000 0.894 132 L HN 0.364 nan 8.230 nan 0.000 0.432 133 Q N 0.043 119.799 119.800 -0.073 0.000 2.170 133 Q HA -0.240 4.100 4.340 0.000 0.000 0.203 133 Q C 1.981 177.901 176.000 -0.134 0.000 0.976 133 Q CA 1.478 57.246 55.803 -0.058 0.000 0.858 133 Q CB 0.064 28.782 28.738 -0.033 0.000 0.907 133 Q HN 0.494 nan 8.270 nan 0.000 0.433 134 Q N -0.219 119.462 119.800 -0.198 0.000 2.403 134 Q HA 0.041 4.382 4.340 0.000 0.000 0.203 134 Q C -0.475 175.272 176.000 -0.422 0.000 0.932 134 Q CA 0.193 55.855 55.803 -0.236 0.000 0.945 134 Q CB 0.447 29.075 28.738 -0.184 0.000 1.045 134 Q HN 0.247 nan 8.270 nan 0.000 0.511 135 K N 0.274 120.237 120.400 -0.728 0.000 3.069 135 K HA -0.214 4.106 4.320 0.000 0.000 0.267 135 K C -0.602 175.147 176.600 -1.418 0.000 1.082 135 K CA 0.577 55.923 56.287 -1.568 0.000 0.782 135 K CB -1.284 30.674 32.500 -0.903 0.000 1.230 135 K HN 0.248 nan 8.250 nan 0.000 0.488 136 R N 0.382 120.392 120.500 -0.816 0.000 3.657 136 R HA 0.085 4.425 4.340 0.000 0.000 0.220 136 R C 0.716 176.865 176.300 -0.252 0.000 1.548 136 R CA -0.278 55.562 56.100 -0.434 0.000 1.465 136 R CB -0.203 29.954 30.300 -0.239 0.000 1.330 136 R HN 0.299 nan 8.270 nan 0.000 0.707 137 W N 0.695 121.995 121.300 0.001 0.000 2.333 137 W HA -0.198 4.462 4.660 -0.000 0.000 0.316 137 W C 1.415 177.948 176.519 0.024 0.000 1.215 137 W CA 0.277 57.632 57.345 0.018 0.000 1.278 137 W CB -0.043 29.439 29.460 0.036 0.000 1.154 137 W HN 0.357 nan 8.180 nan 0.000 0.486 138 D N 0.340 120.878 120.400 0.229 0.000 2.144 138 D HA -0.155 4.485 4.640 0.000 0.000 0.199 138 D C 1.808 178.160 176.300 0.088 0.000 0.984 138 D CA 1.452 55.537 54.000 0.140 0.000 0.834 138 D CB -0.508 40.351 40.800 0.098 0.000 0.955 138 D HN 0.362 nan 8.370 nan 0.000 0.465 139 E N 0.658 120.887 120.200 0.048 0.000 2.077 139 E HA -0.111 4.239 4.350 0.000 0.000 0.193 139 E C 2.124 178.744 176.600 0.034 0.000 0.989 139 E CA 0.905 57.317 56.400 0.019 0.000 0.800 139 E CB -0.021 29.668 29.700 -0.018 0.000 0.746 139 E HN 0.175 nan 8.360 nan 0.000 0.452 140 A N 1.600 124.450 122.820 0.050 0.000 1.902 140 A HA -0.128 4.192 4.320 0.000 0.000 0.217 140 A C 2.415 180.057 177.584 0.097 0.000 1.181 140 A CA 1.697 53.766 52.037 0.054 0.000 0.623 140 A CB -0.654 18.376 19.000 0.051 0.000 0.818 140 A HN 0.293 nan 8.150 nan 0.000 0.443 141 A N -0.598 122.305 122.820 0.138 0.000 1.908 141 A HA -0.030 4.291 4.320 0.000 0.000 0.218 141 A C 2.234 179.870 177.584 0.087 0.000 1.181 141 A CA 1.882 54.010 52.037 0.152 0.000 0.627 141 A CB -0.919 18.176 19.000 0.158 0.000 0.818 141 A HN 0.402 nan 8.150 nan 0.000 0.445 142 V N 0.997 120.942 119.914 0.051 0.000 2.358 142 V HA -0.241 3.879 4.120 0.000 0.000 0.246 142 V C 2.485 178.581 176.094 0.003 0.000 1.047 142 V CA 2.071 64.373 62.300 0.004 0.000 1.035 142 V CB -0.896 30.929 31.823 0.003 0.000 0.658 142 V HN 0.749 nan 8.190 nan 0.000 0.452 143 N N 0.243 118.966 118.700 0.038 0.000 2.188 143 N HA -0.112 4.628 4.740 0.000 0.000 0.184 143 N C 1.879 177.461 175.510 0.120 0.000 1.018 143 N CA 1.271 54.352 53.050 0.052 0.000 0.858 143 N CB -0.032 38.485 38.487 0.050 0.000 0.989 143 N HN 0.424 nan 8.380 nan 0.000 0.426 144 L N 0.811 122.150 121.223 0.193 0.000 2.131 144 L HA -0.097 4.243 4.340 0.000 0.000 0.210 144 L C 2.468 179.552 176.870 0.356 0.000 1.092 144 L CA 1.103 56.180 54.840 0.394 0.000 0.759 144 L CB -0.342 41.993 42.059 0.461 0.000 0.903 144 L HN 0.165 nan 8.230 nan 0.000 0.435 145 A N -0.531 122.310 122.820 0.035 0.000 2.119 145 A HA -0.088 4.232 4.320 0.000 0.000 0.217 145 A C 1.323 178.757 177.584 -0.250 0.000 1.153 145 A CA 0.668 52.456 52.037 -0.416 0.000 0.692 145 A CB -0.246 18.238 19.000 -0.861 0.000 0.799 145 A HN 0.251 nan 8.150 nan 0.000 0.458 146 K N 1.793 122.166 120.400 -0.044 0.000 2.502 146 K HA 0.235 4.555 4.320 0.000 0.000 0.244 146 K C -0.599 176.042 176.600 0.067 0.000 1.249 146 K CA 0.216 56.498 56.287 -0.009 0.000 1.193 146 K CB -0.150 32.340 32.500 -0.017 0.000 1.674 146 K HN 0.508 nan 8.250 nan 0.000 0.302 147 S N -1.229 114.565 115.700 0.157 0.000 2.565 147 S HA 0.278 4.748 4.470 0.000 0.000 0.269 147 S C 0.477 175.238 174.600 0.268 0.000 1.153 147 S CA -1.160 57.174 58.200 0.223 0.000 0.835 147 S CB 1.957 65.431 63.200 0.457 0.000 1.122 147 S HN 0.469 nan 8.310 nan 0.000 0.462 148 R N -0.086 120.551 120.500 0.228 0.000 2.096 148 R HA -0.105 4.235 4.340 0.000 0.000 0.235 148 R C 1.861 178.346 176.300 0.309 0.000 1.127 148 R CA 2.049 58.279 56.100 0.217 0.000 0.968 148 R CB -0.463 29.940 30.300 0.172 0.000 0.861 148 R HN 0.794 nan 8.270 nan 0.000 0.440 149 W N 0.559 121.993 121.300 0.222 0.000 2.317 149 W HA -0.319 4.341 4.660 0.000 0.000 0.318 149 W C 1.839 178.484 176.519 0.210 0.000 1.227 149 W CA 1.972 59.456 57.345 0.232 0.000 1.269 149 W CB -1.020 28.639 29.460 0.333 0.000 1.155 149 W HN 0.198 nan 8.180 nan 0.000 0.484 150 Y N 1.523 121.795 120.300 -0.047 0.000 2.181 150 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 150 Y C 2.227 178.032 175.900 -0.159 0.000 1.146 150 Y CA 2.731 60.639 58.100 -0.320 0.000 1.164 150 Y CB -0.928 37.451 38.460 -0.135 0.000 0.982 150 Y HN 0.029 nan 8.280 nan 0.000 0.515 151 N N -0.574 118.211 118.700 0.142 0.000 2.188 151 N HA -0.182 4.558 4.740 0.000 0.000 0.184 151 N C 1.709 177.201 175.510 -0.031 0.000 1.018 151 N CA 1.378 54.469 53.050 0.069 0.000 0.858 151 N CB -0.096 38.466 38.487 0.125 0.000 0.989 151 N HN 0.358 nan 8.380 nan 0.000 0.426 152 Q N -0.480 119.317 119.800 -0.005 0.000 2.137 152 Q HA 0.034 4.374 4.340 0.000 0.000 0.198 152 Q C 0.406 176.367 176.000 -0.064 0.000 0.960 152 Q CA 1.100 56.902 55.803 -0.002 0.000 0.847 152 Q CB 0.129 28.911 28.738 0.073 0.000 0.915 152 Q HN 0.450 nan 8.270 nan 0.000 0.448 153 T N -2.027 112.431 114.554 -0.159 0.000 3.504 153 T HA 0.272 4.622 4.350 0.000 0.000 0.286 153 T C -2.221 172.232 174.700 -0.411 0.000 1.530 153 T CA -1.474 60.506 62.100 -0.199 0.000 1.652 153 T CB 1.362 70.175 68.868 -0.092 0.000 0.895 153 T HN -0.079 nan 8.240 nan 0.000 0.674 154 P HA -0.097 nan 4.420 nan 0.000 0.216 154 P C 1.109 178.085 177.300 -0.540 0.000 1.153 154 P CA 1.047 63.686 63.100 -0.768 0.000 0.848 154 P CB 0.254 31.552 31.700 -0.670 0.000 0.787 155 N N -0.037 118.474 118.700 -0.316 0.000 2.142 155 N HA -0.130 4.610 4.740 0.000 0.000 0.186 155 N C 2.067 177.457 175.510 -0.199 0.000 1.023 155 N CA 0.925 53.845 53.050 -0.217 0.000 0.852 155 N CB -0.773 37.626 38.487 -0.147 0.000 0.998 155 N HN 0.209 nan 8.380 nan 0.000 0.424 156 R N 0.801 121.193 120.500 -0.180 0.000 2.075 156 R HA 0.046 4.386 4.340 0.000 0.000 0.232 156 R C 1.946 178.173 176.300 -0.122 0.000 1.126 156 R CA 1.234 57.279 56.100 -0.091 0.000 0.963 156 R CB -0.169 30.133 30.300 0.002 0.000 0.858 156 R HN 0.148 nan 8.270 nan 0.000 0.435 157 A N 1.346 123.933 122.820 -0.389 0.000 1.933 157 A HA -0.155 4.165 4.320 0.000 0.000 0.218 157 A C 1.972 179.426 177.584 -0.216 0.000 1.175 157 A CA 1.486 53.132 52.037 -0.652 0.000 0.628 157 A CB -0.297 17.870 19.000 -1.389 0.000 0.814 157 A HN 0.342 nan 8.150 nan 0.000 0.444 158 K N -0.574 119.718 120.400 -0.181 0.000 2.097 158 K HA -0.127 4.193 4.320 0.000 0.000 0.206 158 K C 2.298 178.897 176.600 -0.001 0.000 1.049 158 K CA 1.466 57.751 56.287 -0.005 0.000 0.933 158 K CB -0.176 32.298 32.500 -0.043 0.000 0.717 158 K HN 0.418 nan 8.250 nan 0.000 0.442 159 R N 0.342 120.800 120.500 -0.070 0.000 2.075 159 R HA -0.074 4.266 4.340 0.000 0.000 0.232 159 R C 2.326 178.678 176.300 0.086 0.000 1.126 159 R CA 1.108 57.136 56.100 -0.120 0.000 0.963 159 R CB -0.395 29.648 30.300 -0.428 0.000 0.858 159 R HN 0.003 nan 8.270 nan 0.000 0.435 160 V N 1.538 121.564 119.914 0.186 0.000 2.295 160 V HA -0.230 3.890 4.120 0.000 0.000 0.246 160 V C 2.285 178.502 176.094 0.205 0.000 1.049 160 V CA 1.681 64.118 62.300 0.229 0.000 1.024 160 V CB -0.367 31.709 31.823 0.421 0.000 0.648 160 V HN 0.270 nan 8.190 nan 0.000 0.447 161 I N -0.060 120.706 120.570 0.326 0.000 2.226 161 I HA -0.253 3.917 4.170 0.000 0.000 0.245 161 I C 2.531 178.794 176.117 0.244 0.000 1.100 161 I CA 1.882 63.415 61.300 0.387 0.000 1.374 161 I CB -0.650 37.543 38.000 0.322 0.000 1.057 161 I HN 0.313 nan 8.210 nan 0.000 0.413 162 T N 0.018 114.655 114.554 0.137 0.000 2.788 162 T HA -0.159 4.191 4.350 0.000 0.000 0.268 162 T C 1.878 176.593 174.700 0.025 0.000 1.044 162 T CA 1.945 64.090 62.100 0.075 0.000 1.139 162 T CB -0.304 68.587 68.868 0.037 0.000 0.867 162 T HN 0.390 nan 8.240 nan 0.000 0.454 163 T N 1.603 116.156 114.554 -0.003 0.000 2.746 163 T HA -0.035 4.315 4.350 0.000 0.000 0.267 163 T C 1.530 176.087 174.700 -0.238 0.000 1.039 163 T CA 1.008 63.014 62.100 -0.156 0.000 1.142 163 T CB -0.449 68.308 68.868 -0.185 0.000 0.866 163 T HN 0.288 nan 8.240 nan 0.000 0.444 164 F N 1.384 121.277 119.950 -0.095 0.000 2.234 164 F HA 0.098 4.625 4.527 0.000 0.000 0.299 164 F C 2.533 178.191 175.800 -0.236 0.000 1.087 164 F CA 0.509 58.409 58.000 -0.167 0.000 1.340 164 F CB -0.408 38.610 39.000 0.030 0.000 1.031 164 F HN -0.013 nan 8.300 nan 0.000 0.500 165 R N -0.408 120.156 120.500 0.107 0.000 2.070 165 R HA -0.134 4.206 4.340 0.000 0.000 0.233 165 R C 2.256 178.496 176.300 -0.099 0.000 1.137 165 R CA 2.143 58.288 56.100 0.075 0.000 0.945 165 R CB -0.804 29.559 30.300 0.104 0.000 0.845 165 R HN 0.389 nan 8.270 nan 0.000 0.430 166 T N -4.134 110.336 114.554 -0.140 0.000 3.040 166 T HA 0.150 4.500 4.350 0.000 0.000 0.252 166 T C 1.376 175.907 174.700 -0.282 0.000 1.064 166 T CA 0.608 62.607 62.100 -0.168 0.000 1.110 166 T CB 0.654 69.466 68.868 -0.092 0.000 0.921 166 T HN 0.400 nan 8.240 nan 0.000 0.480 167 G N 1.817 110.386 108.800 -0.386 0.000 2.160 167 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 167 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 167 G C 0.226 174.888 174.900 -0.396 0.000 1.008 167 G CA 0.800 45.631 45.100 -0.449 0.000 0.724 167 G HN 1.260 nan 8.290 nan 0.000 0.514 168 T N -4.650 109.701 114.554 -0.338 0.000 2.888 168 T HA 0.593 4.943 4.350 0.000 0.000 0.288 168 T C 0.362 174.909 174.700 -0.254 0.000 1.063 168 T CA -0.537 61.397 62.100 -0.276 0.000 1.010 168 T CB 1.343 70.158 68.868 -0.089 0.000 1.214 168 T HN 0.309 nan 8.240 nan 0.000 0.533 169 W N 0.200 121.500 121.300 0.000 0.000 3.325 169 W HA 0.264 4.924 4.660 0.000 0.000 0.370 169 W C 1.774 178.354 176.519 0.102 0.000 1.169 169 W CA -0.569 56.812 57.345 0.060 0.000 1.874 169 W CB 0.199 29.674 29.460 0.025 0.000 1.076 169 W HN 0.851 nan 8.180 nan 0.000 0.684 170 D N 1.158 121.691 120.400 0.222 0.000 2.190 170 D HA -0.211 4.429 4.640 0.000 0.000 0.200 170 D C 2.067 178.435 176.300 0.113 0.000 0.992 170 D CA 1.652 55.736 54.000 0.140 0.000 0.854 170 D CB 0.193 41.034 40.800 0.068 0.000 0.936 170 D HN 0.216 nan 8.370 nan 0.000 0.462 171 A N -0.953 121.934 122.820 0.112 0.000 2.168 171 A HA -0.116 4.204 4.320 0.000 0.000 0.215 171 A C 1.224 178.668 177.584 -0.234 0.000 1.152 171 A CA 0.648 52.642 52.037 -0.072 0.000 0.716 171 A CB -0.518 18.392 19.000 -0.150 0.000 0.794 171 A HN 0.365 nan 8.150 nan 0.000 0.465 172 Y N -0.371 119.992 120.300 0.105 0.000 2.467 172 Y HA 0.198 4.748 4.550 0.000 0.000 0.250 172 Y C 0.273 176.189 175.900 0.026 0.000 1.155 172 Y CA -0.372 57.768 58.100 0.067 0.000 1.249 172 Y CB 0.583 39.097 38.460 0.091 0.000 1.146 172 Y HN -0.062 nan 8.280 nan 0.000 0.524 173 K N 1.854 122.341 120.400 0.145 0.000 2.276 173 K HA 0.144 4.464 4.320 0.000 0.000 0.283 173 K C -0.024 176.599 176.600 0.038 0.000 1.044 173 K CA -0.019 56.317 56.287 0.082 0.000 0.944 173 K CB 0.360 32.910 32.500 0.082 0.000 1.012 173 K HN 0.306 nan 8.250 nan 0.000 0.472 174 N N 1.223 119.937 118.700 0.024 0.000 2.862 174 N HA -0.187 4.554 4.740 0.000 0.000 0.246 174 N C -0.683 174.827 175.510 0.001 0.000 1.111 174 N CA 0.548 53.602 53.050 0.008 0.000 0.688 174 N CB -1.517 36.972 38.487 0.004 0.000 1.018 174 N HN 0.466 nan 8.380 nan 0.000 0.556 175 L N 0.000 121.229 121.223 0.011 0.000 2.949 175 L HA 0.000 4.340 4.340 0.000 0.000 0.249 175 L CA 0.000 54.844 54.840 0.007 0.000 0.813 175 L CB 0.000 42.069 42.059 0.017 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502