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 2r97_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVLVLYYSM YGHIETMARA VAEGASKVDG AEVVVKRVPE TMPPQLFEKA DATA SEQUENCE GGKTQTAPVA TPQELADYDA IIFGTPTRFG NMSGQMRTFL DQTGGLWASG DATA SEQUENCE ALYGKLASVF SSTGTGGGQE QTITSTWTTL AHHGMVIVPI GYAAQELFDV DATA SEQUENCE SQVRGGTPYG ATTIAGGDGS RQPSQEELSI ARYQGEYVAG LAVKLNG 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 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 K N 1.356 121.779 120.400 0.040 0.000 2.248 2 K HA 0.592 4.876 4.320 -0.060 0.000 0.281 2 K C -1.315 175.402 176.600 0.195 0.000 1.054 2 K CA -0.167 56.183 56.287 0.106 0.000 0.903 2 K CB 2.102 34.620 32.500 0.031 0.000 1.077 2 K HN 0.129 nan 8.250 nan 0.000 0.474 3 V N 4.840 124.859 119.914 0.174 0.000 2.444 3 V HA 0.235 4.319 4.120 -0.060 0.000 0.294 3 V C -0.813 175.259 176.094 -0.036 0.000 1.022 3 V CA -0.997 61.340 62.300 0.062 0.000 0.850 3 V CB 1.506 33.329 31.823 -0.001 0.000 0.992 3 V HN 0.551 nan 8.190 nan 0.000 0.426 4 L N 6.946 128.013 121.223 -0.260 0.000 2.272 4 L HA 0.629 4.933 4.340 -0.060 0.000 0.289 4 L C -0.333 176.343 176.870 -0.325 0.000 1.032 4 L CA 0.079 54.587 54.840 -0.552 0.000 0.810 4 L CB 1.693 43.065 42.059 -1.144 0.000 1.205 4 L HN 0.437 nan 8.230 nan 0.000 0.422 5 V N 6.729 126.526 119.914 -0.195 0.000 2.334 5 V HA 0.321 4.405 4.120 -0.060 0.000 0.267 5 V C -0.204 175.868 176.094 -0.037 0.000 1.040 5 V CA -0.428 61.837 62.300 -0.058 0.000 0.866 5 V CB 0.933 32.774 31.823 0.031 0.000 1.019 5 V HN 0.622 nan 8.190 nan 0.000 0.468 6 L N 8.179 129.324 121.223 -0.130 0.000 2.280 6 L HA 0.684 4.988 4.340 -0.060 0.000 0.287 6 L C -0.694 176.155 176.870 -0.035 0.000 1.023 6 L CA -0.150 54.578 54.840 -0.187 0.000 0.819 6 L CB 0.969 42.790 42.059 -0.396 0.000 1.212 6 L HN 0.667 nan 8.230 nan 0.000 0.420 7 Y N 3.784 124.016 120.300 -0.112 0.000 2.609 7 Y HA 0.673 5.185 4.550 -0.062 0.000 0.342 7 Y C -1.963 173.907 175.900 -0.050 0.000 1.058 7 Y CA -1.539 56.519 58.100 -0.069 0.000 1.055 7 Y CB 1.149 39.634 38.460 0.042 0.000 1.292 7 Y HN 0.571 nan 8.280 nan 0.000 0.476 8 Y N 1.328 121.598 120.300 -0.050 0.000 2.409 8 Y HA 0.725 5.238 4.550 -0.061 0.000 0.343 8 Y C -1.161 174.859 175.900 0.199 0.000 0.973 8 Y CA -0.845 57.205 58.100 -0.083 0.000 1.064 8 Y CB 2.177 40.579 38.460 -0.097 0.000 1.207 8 Y HN 0.875 nan 8.280 nan 0.000 0.452 9 S N 6.157 121.224 115.700 -1.056 0.000 2.572 9 S HA 0.333 4.767 4.470 -0.060 0.000 0.274 9 S C -0.032 174.117 174.600 -0.751 0.000 1.150 9 S CA -0.682 57.171 58.200 -0.579 0.000 0.944 9 S CB 1.331 64.528 63.200 -0.005 0.000 1.071 9 S HN 1.016 nan 8.310 nan 0.000 0.479 10 M N 4.212 123.569 119.600 -0.405 0.000 2.412 10 M HA 0.346 4.790 4.480 -0.060 0.000 0.263 10 M C -0.123 175.970 176.300 -0.346 0.000 1.122 10 M CA 1.576 56.735 55.300 -0.235 0.000 1.179 10 M CB 0.136 32.557 32.600 -0.300 0.000 1.335 10 M HN 0.775 nan 8.290 nan 0.000 0.465 11 Y N -0.440 119.911 120.300 0.085 0.000 2.557 11 Y HA 0.507 5.021 4.550 -0.061 0.000 0.247 11 Y C 1.284 177.173 175.900 -0.017 0.000 1.164 11 Y CA -0.130 58.006 58.100 0.059 0.000 1.218 11 Y CB 0.510 39.060 38.460 0.149 0.000 1.210 11 Y HN 0.452 nan 8.280 nan 0.000 0.529 12 G N -0.766 108.082 108.800 0.079 0.000 2.194 12 G HA2 -0.349 3.576 3.960 -0.060 0.000 0.236 12 G HA3 -0.349 3.576 3.960 -0.060 0.000 0.236 12 G C 0.802 175.636 174.900 -0.111 0.000 0.987 12 G CA 0.606 45.676 45.100 -0.050 0.000 0.635 12 G HN 0.507 nan 8.290 nan 0.000 0.520 13 H N 0.299 119.394 119.070 0.042 0.000 2.307 13 H HA 0.234 4.755 4.556 -0.059 0.000 0.303 13 H C 2.735 178.078 175.328 0.025 0.000 1.073 13 H CA 1.403 57.471 56.048 0.033 0.000 1.338 13 H CB -0.086 29.710 29.762 0.056 0.000 1.389 13 H HN 0.363 nan 8.280 nan 0.000 0.503 14 I N 1.073 121.749 120.570 0.176 0.000 2.286 14 I HA -0.231 3.903 4.170 -0.060 0.000 0.248 14 I C 2.378 178.449 176.117 -0.076 0.000 1.115 14 I CA 1.355 62.746 61.300 0.153 0.000 1.392 14 I CB -0.895 37.206 38.000 0.168 0.000 1.065 14 I HN 0.463 nan 8.210 nan 0.000 0.418 15 E N 0.878 120.931 120.200 -0.246 0.000 2.070 15 E HA -0.247 4.067 4.350 -0.060 0.000 0.197 15 E C 2.015 178.411 176.600 -0.339 0.000 1.004 15 E CA 2.387 58.456 56.400 -0.551 0.000 0.805 15 E CB 0.071 29.608 29.700 -0.271 0.000 0.744 15 E HN 0.394 nan 8.360 nan 0.000 0.451 16 T N 1.009 115.459 114.554 -0.174 0.000 2.821 16 T HA -0.117 4.197 4.350 -0.060 0.000 0.267 16 T C 1.812 176.433 174.700 -0.131 0.000 1.046 16 T CA 1.270 63.292 62.100 -0.131 0.000 1.139 16 T CB -0.062 68.753 68.868 -0.089 0.000 0.871 16 T HN 0.181 nan 8.240 nan 0.000 0.454 17 M N 1.195 120.740 119.600 -0.092 0.000 2.117 17 M HA 0.013 4.457 4.480 -0.060 0.000 0.262 17 M C 2.829 178.916 176.300 -0.355 0.000 1.065 17 M CA 1.370 56.590 55.300 -0.133 0.000 1.114 17 M CB -1.365 31.278 32.600 0.072 0.000 1.361 17 M HN 0.316 nan 8.290 nan 0.000 0.408 18 A N 0.202 122.855 122.820 -0.278 0.000 1.902 18 A HA -0.164 4.120 4.320 -0.060 0.000 0.217 18 A C 2.254 179.677 177.584 -0.268 0.000 1.181 18 A CA 1.302 53.156 52.037 -0.305 0.000 0.623 18 A CB -0.465 18.345 19.000 -0.316 0.000 0.818 18 A HN 0.339 nan 8.150 nan 0.000 0.443 19 R N -0.231 120.130 120.500 -0.232 0.000 2.081 19 R HA -0.080 4.224 4.340 -0.060 0.000 0.235 19 R C 2.442 178.657 176.300 -0.141 0.000 1.131 19 R CA 1.416 57.423 56.100 -0.155 0.000 0.960 19 R CB -1.316 28.908 30.300 -0.127 0.000 0.856 19 R HN 0.536 nan 8.270 nan 0.000 0.436 20 A N 0.913 123.637 122.820 -0.161 0.000 1.865 20 A HA -0.151 4.133 4.320 -0.060 0.000 0.217 20 A C 2.531 180.019 177.584 -0.160 0.000 1.191 20 A CA 1.952 53.907 52.037 -0.137 0.000 0.623 20 A CB -0.849 18.074 19.000 -0.129 0.000 0.826 20 A HN 0.096 nan 8.150 nan 0.000 0.444 21 V N -0.100 119.651 119.914 -0.272 0.000 2.252 21 V HA -0.333 3.751 4.120 -0.060 0.000 0.249 21 V C 3.077 179.076 176.094 -0.158 0.000 1.056 21 V CA 2.347 64.484 62.300 -0.272 0.000 1.022 21 V CB -1.364 30.156 31.823 -0.504 0.000 0.641 21 V HN 0.661 nan 8.190 nan 0.000 0.445 22 A N -0.721 122.015 122.820 -0.140 0.000 1.902 22 A HA -0.285 3.999 4.320 -0.060 0.000 0.217 22 A C 2.299 179.843 177.584 -0.066 0.000 1.181 22 A CA 2.016 54.002 52.037 -0.085 0.000 0.623 22 A CB -0.572 18.387 19.000 -0.068 0.000 0.818 22 A HN 0.663 nan 8.150 nan 0.000 0.443 23 E N -0.444 119.715 120.200 -0.068 0.000 2.058 23 E HA -0.156 4.158 4.350 -0.060 0.000 0.194 23 E C 2.074 178.649 176.600 -0.041 0.000 0.997 23 E CA 1.229 57.600 56.400 -0.047 0.000 0.801 23 E CB -0.477 29.197 29.700 -0.044 0.000 0.746 23 E HN 0.504 nan 8.360 nan 0.000 0.450 24 G N 0.712 109.482 108.800 -0.050 0.000 2.446 24 G HA2 -0.288 3.636 3.960 -0.060 0.000 0.217 24 G HA3 -0.288 3.636 3.960 -0.060 0.000 0.217 24 G C 1.684 176.552 174.900 -0.053 0.000 1.168 24 G CA 1.119 46.193 45.100 -0.044 0.000 0.771 24 G HN 0.436 nan 8.290 nan 0.000 0.551 25 A N 1.225 124.008 122.820 -0.062 0.000 1.940 25 A HA -0.054 4.230 4.320 -0.060 0.000 0.219 25 A C 2.718 180.279 177.584 -0.038 0.000 1.176 25 A CA 2.610 54.613 52.037 -0.056 0.000 0.631 25 A CB -0.777 18.189 19.000 -0.057 0.000 0.814 25 A HN 0.852 nan 8.150 nan 0.000 0.446 26 S N -0.098 115.583 115.700 -0.032 0.000 2.442 26 S HA -0.142 4.293 4.470 -0.060 0.000 0.236 26 S C 1.653 176.242 174.600 -0.018 0.000 1.007 26 S CA 1.339 59.527 58.200 -0.021 0.000 0.965 26 S CB -0.405 62.784 63.200 -0.019 0.000 0.773 26 S HN 0.621 nan 8.310 nan 0.000 0.504 27 K N 0.726 121.114 120.400 -0.021 0.000 2.280 27 K HA 0.072 4.356 4.320 -0.060 0.000 0.202 27 K C -0.035 176.556 176.600 -0.016 0.000 1.047 27 K CA 0.616 56.893 56.287 -0.016 0.000 0.942 27 K CB -0.247 32.243 32.500 -0.016 0.000 0.739 27 K HN 0.294 nan 8.250 nan 0.000 0.457 28 V N 3.024 122.926 119.914 -0.021 0.000 2.389 28 V HA 0.009 4.093 4.120 -0.060 0.000 0.264 28 V C -0.184 175.902 176.094 -0.013 0.000 1.049 28 V CA -0.721 61.567 62.300 -0.019 0.000 0.932 28 V CB 0.687 32.493 31.823 -0.028 0.000 1.011 28 V HN 0.135 nan 8.190 nan 0.000 0.475 29 D N 4.212 124.606 120.400 -0.009 0.000 2.458 29 D HA 0.400 5.004 4.640 -0.060 0.000 0.243 29 D C 1.182 177.478 176.300 -0.007 0.000 1.146 29 D CA 1.733 55.729 54.000 -0.007 0.000 0.877 29 D CB 0.852 41.649 40.800 -0.005 0.000 1.176 29 D HN 0.891 nan 8.370 nan 0.000 0.461 30 G N 2.217 111.014 108.800 -0.005 0.000 2.157 30 G HA2 -0.107 3.818 3.960 -0.060 0.000 0.248 30 G HA3 -0.107 3.818 3.960 -0.060 0.000 0.248 30 G C 0.225 175.123 174.900 -0.004 0.000 0.979 30 G CA 0.160 45.257 45.100 -0.005 0.000 0.650 30 G HN 0.887 nan 8.290 nan 0.000 0.529 31 A N 0.241 123.058 122.820 -0.005 0.000 2.260 31 A HA 0.707 4.991 4.320 -0.060 0.000 0.308 31 A C 0.108 177.696 177.584 0.006 0.000 1.254 31 A CA 0.069 52.105 52.037 -0.002 0.000 0.874 31 A CB 0.708 19.700 19.000 -0.013 0.000 1.153 31 A HN 0.471 nan 8.150 nan 0.000 0.527 32 E N 2.716 122.928 120.200 0.020 0.000 2.092 32 E HA 0.435 4.750 4.350 -0.060 0.000 0.271 32 E C -1.351 175.283 176.600 0.056 0.000 0.919 32 E CA -0.340 56.079 56.400 0.031 0.000 0.760 32 E CB 1.297 31.014 29.700 0.029 0.000 1.106 32 E HN 0.509 nan 8.360 nan 0.000 0.408 33 V N 5.137 125.074 119.914 0.038 0.000 2.513 33 V HA 0.619 4.703 4.120 -0.060 0.000 0.299 33 V C -1.093 175.024 176.094 0.037 0.000 1.035 33 V CA -0.470 61.848 62.300 0.030 0.000 0.889 33 V CB 1.744 33.563 31.823 -0.006 0.000 0.988 33 V HN 0.469 nan 8.190 nan 0.000 0.440 34 V N 6.586 126.517 119.914 0.029 0.000 2.789 34 V HA 0.679 4.763 4.120 -0.060 0.000 0.311 34 V C -0.922 175.153 176.094 -0.032 0.000 1.073 34 V CA -0.322 61.991 62.300 0.022 0.000 0.921 34 V CB 2.510 34.383 31.823 0.085 0.000 1.009 34 V HN 0.796 nan 8.190 nan 0.000 0.426 35 V N 7.160 127.075 119.914 0.002 0.000 2.370 35 V HA 0.602 4.686 4.120 -0.060 0.000 0.283 35 V C -0.026 176.095 176.094 0.046 0.000 1.023 35 V CA -0.567 61.756 62.300 0.038 0.000 0.857 35 V CB 1.412 33.275 31.823 0.066 0.000 0.985 35 V HN 0.914 nan 8.190 nan 0.000 0.443 36 K N 4.497 124.898 120.400 0.002 0.000 2.444 36 K HA 0.704 4.988 4.320 -0.060 0.000 0.252 36 K C -0.864 175.575 176.600 -0.268 0.000 0.993 36 K CA -1.081 55.158 56.287 -0.079 0.000 0.847 36 K CB 3.198 35.634 32.500 -0.108 0.000 1.340 36 K HN 0.726 nan 8.250 nan 0.000 0.446 37 R N -0.652 119.595 120.500 -0.422 0.000 2.732 37 R HA 0.503 4.807 4.340 -0.060 0.000 0.278 37 R C 0.085 176.076 176.300 -0.515 0.000 0.976 37 R CA -0.933 54.713 56.100 -0.757 0.000 0.963 37 R CB 0.899 30.731 30.300 -0.780 0.000 1.150 37 R HN 0.391 nan 8.270 nan 0.000 0.478 38 V N -1.232 118.350 119.914 -0.553 0.000 2.775 38 V HA 0.338 4.423 4.120 -0.060 0.000 0.299 38 V C -2.255 173.726 176.094 -0.187 0.000 1.062 38 V CA -2.201 59.799 62.300 -0.500 0.000 1.063 38 V CB 0.194 31.665 31.823 -0.587 0.000 0.994 38 V HN 0.658 nan 8.190 nan 0.000 0.483 39 P HA 0.124 nan 4.420 nan 0.000 0.264 39 P C -0.340 176.940 177.300 -0.033 0.000 1.183 39 P CA 0.280 63.361 63.100 -0.031 0.000 0.763 39 P CB 0.311 32.030 31.700 0.032 0.000 0.807 40 E N 1.939 122.092 120.200 -0.078 0.000 2.384 40 E HA 0.034 4.348 4.350 -0.060 0.000 0.266 40 E C 0.629 177.166 176.600 -0.105 0.000 1.012 40 E CA 0.744 57.079 56.400 -0.109 0.000 0.901 40 E CB 0.184 29.669 29.700 -0.358 0.000 0.967 40 E HN 0.282 nan 8.360 nan 0.000 0.435 41 T N 3.875 118.371 114.554 -0.096 0.000 3.033 41 T HA 0.117 4.431 4.350 -0.060 0.000 0.248 41 T C 0.519 175.194 174.700 -0.042 0.000 1.040 41 T CA 0.388 62.446 62.100 -0.069 0.000 1.133 41 T CB -0.036 68.778 68.868 -0.089 0.000 0.895 41 T HN 0.596 nan 8.240 nan 0.000 0.465 42 M N 2.079 121.667 119.600 -0.020 0.000 2.242 42 M HA 0.400 4.844 4.480 -0.060 0.000 0.344 42 M C -2.650 173.665 176.300 0.024 0.000 1.140 42 M CA -2.025 53.293 55.300 0.031 0.000 1.160 42 M CB -0.401 32.260 32.600 0.102 0.000 1.491 42 M HN -0.233 nan 8.290 nan 0.000 0.459 43 P HA 0.131 nan 4.420 nan 0.000 0.266 43 P C -2.135 175.213 177.300 0.080 0.000 1.195 43 P CA -0.813 62.309 63.100 0.038 0.000 0.768 43 P CB -0.211 31.513 31.700 0.040 0.000 0.838 44 P HA -0.163 nan 4.420 nan 0.000 0.220 44 P C 1.686 179.077 177.300 0.152 0.000 1.148 44 P CA 1.593 64.765 63.100 0.120 0.000 0.803 44 P CB -0.417 31.321 31.700 0.063 0.000 0.782 45 Q N 0.150 120.009 119.800 0.098 0.000 2.084 45 Q HA -0.134 4.170 4.340 -0.060 0.000 0.202 45 Q C 2.181 178.235 176.000 0.090 0.000 0.978 45 Q CA 1.599 57.451 55.803 0.081 0.000 0.844 45 Q CB -1.845 26.926 28.738 0.055 0.000 0.898 45 Q HN 0.256 nan 8.270 nan 0.000 0.426 46 L N -1.214 120.070 121.223 0.102 0.000 2.217 46 L HA 0.036 4.341 4.340 -0.060 0.000 0.211 46 L C 2.449 179.399 176.870 0.134 0.000 1.107 46 L CA 1.140 56.041 54.840 0.101 0.000 0.783 46 L CB -0.110 42.004 42.059 0.092 0.000 0.919 46 L HN 0.583 nan 8.230 nan 0.000 0.442 47 F N 0.538 120.500 119.950 0.019 0.000 2.163 47 F HA -0.140 4.350 4.527 -0.061 0.000 0.297 47 F C 2.374 178.186 175.800 0.021 0.000 1.094 47 F CA 1.465 59.472 58.000 0.011 0.000 1.290 47 F CB -0.005 38.997 39.000 0.003 0.000 1.017 47 F HN 0.018 nan 8.300 nan 0.000 0.483 48 E N 0.150 120.388 120.200 0.064 0.000 2.152 48 E HA -0.233 4.081 4.350 -0.060 0.000 0.192 48 E C 2.062 178.638 176.600 -0.039 0.000 0.983 48 E CA 1.054 57.441 56.400 -0.022 0.000 0.818 48 E CB -0.175 29.568 29.700 0.072 0.000 0.758 48 E HN 0.388 nan 8.360 nan 0.000 0.467 49 K N 1.163 121.563 120.400 -0.000 0.000 2.097 49 K HA -0.092 4.192 4.320 -0.060 0.000 0.206 49 K C 1.903 178.498 176.600 -0.008 0.000 1.049 49 K CA 1.240 57.530 56.287 0.005 0.000 0.933 49 K CB -0.052 32.463 32.500 0.026 0.000 0.717 49 K HN 0.045 nan 8.250 nan 0.000 0.442 50 A N 0.235 123.036 122.820 -0.032 0.000 2.206 50 A HA 0.169 4.453 4.320 -0.060 0.000 0.211 50 A C 1.402 179.006 177.584 0.034 0.000 1.158 50 A CA 0.826 52.862 52.037 -0.001 0.000 0.761 50 A CB -0.650 18.339 19.000 -0.018 0.000 0.801 50 A HN 0.619 nan 8.150 nan 0.000 0.473 51 G N -1.458 107.306 108.800 -0.059 0.000 2.147 51 G HA2 -0.028 3.896 3.960 -0.060 0.000 0.244 51 G HA3 -0.028 3.896 3.960 -0.060 0.000 0.244 51 G C 0.698 175.550 174.900 -0.080 0.000 1.005 51 G CA 0.359 45.445 45.100 -0.023 0.000 0.713 51 G HN 1.390 nan 8.290 nan 0.000 0.515 52 G N -0.498 107.946 108.800 -0.593 0.000 2.554 52 G HA2 0.441 4.366 3.960 -0.060 0.000 0.238 52 G HA3 0.441 4.366 3.960 -0.060 0.000 0.238 52 G C 0.152 174.688 174.900 -0.606 0.000 1.259 52 G CA 0.407 44.734 45.100 -1.288 0.000 0.843 52 G HN 0.736 nan 8.290 nan 0.000 0.582 53 K N 0.384 120.684 120.400 -0.167 0.000 2.211 53 K HA 0.416 4.700 4.320 -0.060 0.000 0.275 53 K C 0.115 176.891 176.600 0.293 0.000 1.024 53 K CA -0.393 55.952 56.287 0.097 0.000 0.887 53 K CB 0.782 33.324 32.500 0.069 0.000 1.084 53 K HN 0.346 nan 8.250 nan 0.000 0.463 54 T N 4.644 119.331 114.554 0.222 0.000 2.869 54 T HA 0.191 4.505 4.350 -0.060 0.000 0.295 54 T C -0.708 174.052 174.700 0.100 0.000 0.987 54 T CA -0.369 61.840 62.100 0.181 0.000 1.109 54 T CB 0.756 69.708 68.868 0.141 0.000 0.932 54 T HN 0.588 nan 8.240 nan 0.000 0.518 55 Q N 1.281 121.123 119.800 0.070 0.000 2.451 55 Q HA 0.449 4.753 4.340 -0.060 0.000 0.281 55 Q C 0.258 176.285 176.000 0.045 0.000 1.099 55 Q CA -0.916 54.926 55.803 0.065 0.000 0.806 55 Q CB 1.713 30.509 28.738 0.098 0.000 1.419 55 Q HN 0.438 nan 8.270 nan 0.000 0.427 56 T N 0.069 114.654 114.554 0.052 0.000 3.031 56 T HA 0.161 4.475 4.350 -0.060 0.000 0.254 56 T C 0.640 175.363 174.700 0.038 0.000 1.060 56 T CA 0.627 62.749 62.100 0.037 0.000 1.135 56 T CB 0.158 69.043 68.868 0.029 0.000 0.896 56 T HN 0.669 nan 8.240 nan 0.000 0.472 57 A N 3.328 126.189 122.820 0.068 0.000 2.483 57 A HA 0.415 4.699 4.320 -0.060 0.000 0.238 57 A C -2.199 175.393 177.584 0.013 0.000 1.070 57 A CA -1.040 51.037 52.037 0.067 0.000 0.770 57 A CB -0.175 18.923 19.000 0.164 0.000 1.008 57 A HN 0.181 nan 8.150 nan 0.000 0.497 58 P HA 0.184 nan 4.420 nan 0.000 0.271 58 P C -0.530 176.742 177.300 -0.047 0.000 1.218 58 P CA -0.106 62.988 63.100 -0.010 0.000 0.780 58 P CB 0.530 32.236 31.700 0.009 0.000 0.901 59 V N 2.662 122.550 119.914 -0.043 0.000 2.470 59 V HA 0.258 4.342 4.120 -0.060 0.000 0.276 59 V C 1.087 177.172 176.094 -0.015 0.000 1.040 59 V CA -0.285 61.978 62.300 -0.061 0.000 1.008 59 V CB 0.101 31.900 31.823 -0.041 0.000 0.990 59 V HN 0.722 nan 8.190 nan 0.000 0.477 60 A N 4.708 127.502 122.820 -0.044 0.000 2.386 60 A HA 0.592 4.876 4.320 -0.060 0.000 0.248 60 A C 0.674 178.409 177.584 0.250 0.000 1.082 60 A CA 0.079 52.150 52.037 0.056 0.000 0.789 60 A CB 0.285 19.258 19.000 -0.047 0.000 1.025 60 A HN 0.973 nan 8.150 nan 0.000 0.490 61 T N -0.545 114.166 114.554 0.261 0.000 2.925 61 T HA 0.558 4.872 4.350 -0.060 0.000 0.285 61 T C -2.238 172.598 174.700 0.228 0.000 1.021 61 T CA -1.807 60.433 62.100 0.234 0.000 1.042 61 T CB 1.494 70.427 68.868 0.109 0.000 1.037 61 T HN 0.271 nan 8.240 nan 0.000 0.481 62 P HA -0.074 nan 4.420 nan 0.000 0.218 62 P C 1.309 178.602 177.300 -0.012 0.000 1.148 62 P CA 0.966 63.916 63.100 -0.251 0.000 0.822 62 P CB 0.075 31.518 31.700 -0.429 0.000 0.784 63 Q N -0.256 119.557 119.800 0.021 0.000 2.172 63 Q HA -0.142 4.163 4.340 -0.060 0.000 0.200 63 Q C 2.017 178.066 176.000 0.083 0.000 0.964 63 Q CA 1.244 57.073 55.803 0.044 0.000 0.855 63 Q CB -0.877 27.879 28.738 0.031 0.000 0.918 63 Q HN 0.522 nan 8.270 nan 0.000 0.444 64 E N 0.582 120.858 120.200 0.126 0.000 2.347 64 E HA -0.124 4.190 4.350 -0.060 0.000 0.196 64 E C 1.383 178.151 176.600 0.279 0.000 1.008 64 E CA 0.419 56.922 56.400 0.171 0.000 0.852 64 E CB -0.250 29.572 29.700 0.203 0.000 0.783 64 E HN 0.328 nan 8.360 nan 0.000 0.505 65 L N 0.777 122.153 121.223 0.254 0.000 2.191 65 L HA -0.128 4.176 4.340 -0.060 0.000 0.212 65 L C 2.741 179.755 176.870 0.240 0.000 1.103 65 L CA 0.972 55.977 54.840 0.276 0.000 0.769 65 L CB -0.782 41.391 42.059 0.189 0.000 0.908 65 L HN 0.269 nan 8.230 nan 0.000 0.438 66 A N 0.208 123.112 122.820 0.140 0.000 2.032 66 A HA -0.234 4.050 4.320 -0.060 0.000 0.221 66 A C 1.705 179.312 177.584 0.039 0.000 1.165 66 A CA 2.009 54.096 52.037 0.083 0.000 0.645 66 A CB -0.441 18.590 19.000 0.052 0.000 0.807 66 A HN 0.377 nan 8.150 nan 0.000 0.453 67 D N -2.058 118.331 120.400 -0.019 0.000 2.355 67 D HA 0.118 4.722 4.640 -0.060 0.000 0.218 67 D C -0.342 175.680 176.300 -0.463 0.000 1.004 67 D CA 0.577 54.410 54.000 -0.279 0.000 0.880 67 D CB -0.072 40.438 40.800 -0.483 0.000 0.911 67 D HN 0.576 nan 8.370 nan 0.000 0.528 68 Y N 0.226 120.527 120.300 0.002 0.000 2.487 68 Y HA 0.246 4.760 4.550 -0.059 0.000 0.337 68 Y C 1.301 177.197 175.900 -0.007 0.000 1.076 68 Y CA -0.960 57.134 58.100 -0.009 0.000 1.115 68 Y CB 1.448 39.893 38.460 -0.025 0.000 1.235 68 Y HN -0.285 nan 8.280 nan 0.000 0.468 69 D N 0.966 121.448 120.400 0.136 0.000 2.271 69 D HA 0.179 4.784 4.640 -0.060 0.000 0.206 69 D C 0.087 176.424 176.300 0.061 0.000 0.967 69 D CA 0.679 54.722 54.000 0.071 0.000 0.867 69 D CB 0.483 41.305 40.800 0.037 0.000 0.960 69 D HN 0.463 nan 8.370 nan 0.000 0.509 70 A N 0.570 123.432 122.820 0.070 0.000 2.449 70 A HA 0.666 4.950 4.320 -0.060 0.000 0.302 70 A C -1.043 176.522 177.584 -0.032 0.000 1.048 70 A CA -0.576 51.471 52.037 0.016 0.000 0.708 70 A CB 1.519 20.507 19.000 -0.019 0.000 1.274 70 A HN 0.008 nan 8.150 nan 0.000 0.410 71 I N 2.375 122.899 120.570 -0.076 0.000 2.466 71 I HA 0.402 4.536 4.170 -0.060 0.000 0.289 71 I C -0.905 175.035 176.117 -0.296 0.000 1.026 71 I CA -0.284 60.829 61.300 -0.312 0.000 1.078 71 I CB 1.888 39.558 38.000 -0.550 0.000 1.249 71 I HN 0.485 nan 8.210 nan 0.000 0.429 72 I N 5.931 126.343 120.570 -0.264 0.000 2.328 72 I HA 0.347 4.481 4.170 -0.060 0.000 0.287 72 I C -0.810 175.300 176.117 -0.013 0.000 1.012 72 I CA -0.370 60.939 61.300 0.015 0.000 1.195 72 I CB 0.658 38.746 38.000 0.146 0.000 1.350 72 I HN 0.324 nan 8.210 nan 0.000 0.464 73 F N 3.809 123.832 119.950 0.121 0.000 2.404 73 F HA 0.595 5.093 4.527 -0.049 0.000 0.345 73 F C 1.010 176.541 175.800 -0.448 0.000 1.110 73 F CA -0.395 57.576 58.000 -0.048 0.000 1.130 73 F CB 1.668 40.660 39.000 -0.013 0.000 1.129 73 F HN 0.412 nan 8.300 nan 0.000 0.500 74 G N 1.198 109.703 108.800 -0.491 0.000 2.544 74 G HA2 0.536 4.460 3.960 -0.060 0.000 0.313 74 G HA3 0.536 4.460 3.960 -0.060 0.000 0.313 74 G C -1.358 173.348 174.900 -0.323 0.000 1.316 74 G CA -0.589 43.819 45.100 -1.153 0.000 0.944 74 G HN 0.617 nan 8.290 nan 0.000 0.489 75 T N 2.986 117.388 114.554 -0.254 0.000 2.956 75 T HA 0.689 5.004 4.350 -0.060 0.000 0.312 75 T C -2.912 171.798 174.700 0.017 0.000 1.151 75 T CA -1.424 60.669 62.100 -0.011 0.000 1.024 75 T CB 2.477 71.346 68.868 0.002 0.000 1.140 75 T HN 0.305 nan 8.240 nan 0.000 0.473 76 P HA 0.219 nan 4.420 nan 0.000 0.272 76 P C -0.110 177.203 177.300 0.021 0.000 1.223 76 P CA -0.092 63.053 63.100 0.075 0.000 0.784 76 P CB 0.200 31.977 31.700 0.127 0.000 0.923 77 T N 1.098 115.647 114.554 -0.009 0.000 2.851 77 T HA 0.277 4.591 4.350 -0.060 0.000 0.298 77 T C 0.198 174.847 174.700 -0.085 0.000 0.977 77 T CA -0.634 61.444 62.100 -0.037 0.000 1.126 77 T CB -0.127 68.724 68.868 -0.030 0.000 0.916 77 T HN 0.183 nan 8.240 nan 0.000 0.529 78 R N 3.688 124.127 120.500 -0.101 0.000 2.415 78 R HA 0.258 4.563 4.340 -0.060 0.000 0.292 78 R C -0.581 175.647 176.300 -0.120 0.000 1.295 78 R CA -0.856 55.111 56.100 -0.221 0.000 1.137 78 R CB -0.340 29.871 30.300 -0.148 0.000 1.135 78 R HN 0.811 nan 8.270 nan 0.000 0.560 79 F N 1.123 121.070 119.950 -0.006 0.000 3.067 79 F HA -0.255 4.232 4.527 -0.067 0.000 0.279 79 F C 1.313 177.097 175.800 -0.027 0.000 0.945 79 F CA 1.275 59.266 58.000 -0.015 0.000 0.948 79 F CB -2.050 36.942 39.000 -0.014 0.000 0.898 79 F HN 0.865 nan 8.300 nan 0.000 0.746 80 G N -0.721 108.139 108.800 0.100 0.000 2.143 80 G HA2 -0.330 3.594 3.960 -0.060 0.000 0.248 80 G HA3 -0.330 3.594 3.960 -0.060 0.000 0.248 80 G C 0.084 174.983 174.900 -0.002 0.000 0.991 80 G CA 0.385 45.505 45.100 0.033 0.000 0.689 80 G HN 0.641 nan 8.290 nan 0.000 0.522 81 N N -0.579 118.123 118.700 0.004 0.000 2.469 81 N HA 0.737 5.441 4.740 -0.060 0.000 0.286 81 N C 0.721 176.207 175.510 -0.040 0.000 1.275 81 N CA -0.451 52.584 53.050 -0.024 0.000 0.790 81 N CB 0.816 39.300 38.487 -0.005 0.000 1.446 81 N HN 0.483 nan 8.380 nan 0.000 0.501 82 M N -0.625 118.943 119.600 -0.052 0.000 2.184 82 M HA 0.289 4.733 4.480 -0.060 0.000 0.296 82 M C 0.383 176.651 176.300 -0.054 0.000 1.165 82 M CA -0.299 54.972 55.300 -0.049 0.000 1.175 82 M CB 0.135 32.703 32.600 -0.054 0.000 1.392 82 M HN 0.489 nan 8.290 nan 0.000 0.457 83 S N 0.800 116.462 115.700 -0.063 0.000 2.579 83 S HA 0.283 4.717 4.470 -0.060 0.000 0.275 83 S C 1.184 175.684 174.600 -0.166 0.000 1.345 83 S CA -0.443 57.677 58.200 -0.133 0.000 1.031 83 S CB 0.773 63.828 63.200 -0.242 0.000 0.892 83 S HN 0.917 nan 8.310 nan 0.000 0.529 84 G N 1.041 109.739 108.800 -0.169 0.000 2.462 84 G HA2 -0.197 3.727 3.960 -0.060 0.000 0.220 84 G HA3 -0.197 3.727 3.960 -0.060 0.000 0.220 84 G C 1.228 176.014 174.900 -0.190 0.000 1.121 84 G CA 0.865 45.880 45.100 -0.143 0.000 0.758 84 G HN 0.731 nan 8.290 nan 0.000 0.559 85 Q N -0.835 118.745 119.800 -0.367 0.000 2.046 85 Q HA 0.061 4.365 4.340 -0.060 0.000 0.200 85 Q C 2.404 178.285 176.000 -0.199 0.000 0.975 85 Q CA 1.395 56.957 55.803 -0.401 0.000 0.836 85 Q CB -0.354 27.825 28.738 -0.931 0.000 0.896 85 Q HN 0.459 nan 8.270 nan 0.000 0.428 86 M N 0.020 119.504 119.600 -0.193 0.000 2.175 86 M HA -0.084 4.361 4.480 -0.060 0.000 0.264 86 M C 1.870 178.197 176.300 0.045 0.000 1.063 86 M CA 1.551 56.839 55.300 -0.020 0.000 1.119 86 M CB -0.036 32.558 32.600 -0.010 0.000 1.377 86 M HN -0.039 nan 8.290 nan 0.000 0.415 87 R N -0.737 119.749 120.500 -0.024 0.000 2.075 87 R HA -0.028 4.276 4.340 -0.060 0.000 0.232 87 R C 1.821 178.119 176.300 -0.002 0.000 1.126 87 R CA 2.273 58.361 56.100 -0.021 0.000 0.963 87 R CB -1.080 29.190 30.300 -0.051 0.000 0.858 87 R HN 0.445 nan 8.270 nan 0.000 0.435 88 T N 0.508 115.058 114.554 -0.006 0.000 2.708 88 T HA -0.136 4.178 4.350 -0.060 0.000 0.266 88 T C 1.441 176.168 174.700 0.044 0.000 1.037 88 T CA 1.540 63.641 62.100 0.001 0.000 1.146 88 T CB -0.476 68.382 68.868 -0.015 0.000 0.865 88 T HN 0.232 nan 8.240 nan 0.000 0.435 89 F N 1.743 121.665 119.950 -0.047 0.000 2.069 89 F HA -0.058 4.431 4.527 -0.063 0.000 0.298 89 F C 1.945 177.752 175.800 0.013 0.000 1.113 89 F CA 1.292 59.283 58.000 -0.014 0.000 1.214 89 F CB -0.408 38.588 39.000 -0.007 0.000 0.978 89 F HN 0.031 nan 8.300 nan 0.000 0.474 90 L N -0.211 121.127 121.223 0.191 0.000 2.201 90 L HA -0.191 4.113 4.340 -0.060 0.000 0.212 90 L C 1.530 178.397 176.870 -0.004 0.000 1.105 90 L CA 1.018 55.915 54.840 0.095 0.000 0.775 90 L CB -0.797 41.326 42.059 0.106 0.000 0.913 90 L HN 0.055 nan 8.230 nan 0.000 0.440 91 D N -0.031 120.347 120.400 -0.036 0.000 2.378 91 D HA -0.137 4.467 4.640 -0.060 0.000 0.222 91 D C 1.624 177.877 176.300 -0.077 0.000 0.980 91 D CA 0.869 54.830 54.000 -0.065 0.000 0.907 91 D CB 0.043 40.804 40.800 -0.064 0.000 0.899 91 D HN 0.435 nan 8.370 nan 0.000 0.527 92 Q N -0.994 118.734 119.800 -0.120 0.000 2.220 92 Q HA 0.089 4.393 4.340 -0.060 0.000 0.205 92 Q C 0.805 176.737 176.000 -0.112 0.000 0.865 92 Q CA 0.183 55.900 55.803 -0.143 0.000 0.960 92 Q CB 0.603 29.202 28.738 -0.231 0.000 1.097 92 Q HN 0.201 nan 8.270 nan 0.000 0.493 93 T N -4.289 110.249 114.554 -0.026 0.000 3.145 93 T HA 0.166 4.480 4.350 -0.060 0.000 0.255 93 T C 1.620 176.466 174.700 0.243 0.000 1.039 93 T CA 0.273 62.437 62.100 0.108 0.000 0.928 93 T CB 0.516 69.505 68.868 0.202 0.000 1.029 93 T HN 0.239 nan 8.240 nan 0.000 0.554 94 G N 1.783 110.661 108.800 0.130 0.000 2.442 94 G HA2 -0.017 3.907 3.960 -0.060 0.000 0.219 94 G HA3 -0.017 3.907 3.960 -0.060 0.000 0.219 94 G C 1.464 176.519 174.900 0.259 0.000 1.141 94 G CA 0.584 45.781 45.100 0.163 0.000 0.763 94 G HN 0.609 nan 8.290 nan 0.000 0.554 95 G N 0.753 109.656 108.800 0.171 0.000 2.394 95 G HA2 -0.081 3.843 3.960 -0.060 0.000 0.214 95 G HA3 -0.081 3.843 3.960 -0.060 0.000 0.214 95 G C 1.787 176.788 174.900 0.168 0.000 1.176 95 G CA 0.574 45.760 45.100 0.144 0.000 0.786 95 G HN 0.405 nan 8.290 nan 0.000 0.533 96 L N -1.085 120.256 121.223 0.197 0.000 2.042 96 L HA -0.108 4.196 4.340 -0.060 0.000 0.210 96 L C 2.616 179.693 176.870 0.345 0.000 1.076 96 L CA 1.517 56.492 54.840 0.226 0.000 0.749 96 L CB -0.425 41.749 42.059 0.191 0.000 0.893 96 L HN 0.467 nan 8.230 nan 0.000 0.432 97 W N 0.945 122.419 121.300 0.291 0.000 2.355 97 W HA -0.226 4.399 4.660 -0.059 0.000 0.309 97 W C 2.585 179.157 176.519 0.089 0.000 1.206 97 W CA 1.896 59.331 57.345 0.151 0.000 1.284 97 W CB -0.214 29.187 29.460 -0.098 0.000 1.145 97 W HN 0.099 nan 8.180 nan 0.000 0.502 98 A N 0.023 122.908 122.820 0.108 0.000 1.940 98 A HA -0.245 4.039 4.320 -0.060 0.000 0.219 98 A C 2.066 179.542 177.584 -0.180 0.000 1.176 98 A CA 2.693 54.652 52.037 -0.130 0.000 0.631 98 A CB -1.448 17.607 19.000 0.091 0.000 0.814 98 A HN 0.422 nan 8.150 nan 0.000 0.446 99 S N -2.049 113.613 115.700 -0.063 0.000 2.558 99 S HA 0.367 4.802 4.470 -0.060 0.000 0.217 99 S C 1.377 175.938 174.600 -0.065 0.000 0.975 99 S CA 1.077 59.245 58.200 -0.055 0.000 0.912 99 S CB -0.321 62.879 63.200 0.000 0.000 0.776 99 S HN 1.988 nan 8.310 nan 0.000 0.526 100 G N 0.815 109.572 108.800 -0.071 0.000 2.160 100 G HA2 -0.193 3.732 3.960 -0.060 0.000 0.244 100 G HA3 -0.193 3.732 3.960 -0.060 0.000 0.244 100 G C 0.858 175.820 174.900 0.103 0.000 1.022 100 G CA 0.159 45.256 45.100 -0.005 0.000 0.741 100 G HN 1.142 nan 8.290 nan 0.000 0.508 101 A N -0.700 122.187 122.820 0.112 0.000 1.969 101 A HA 0.318 4.603 4.320 -0.060 0.000 0.218 101 A C 2.189 179.845 177.584 0.121 0.000 1.169 101 A CA 1.636 53.734 52.037 0.101 0.000 0.635 101 A CB -0.138 18.914 19.000 0.087 0.000 0.810 101 A HN 0.873 nan 8.150 nan 0.000 0.445 102 L N -1.888 119.431 121.223 0.160 0.000 2.607 102 L HA 0.165 4.469 4.340 -0.060 0.000 0.228 102 L C 0.454 177.422 176.870 0.162 0.000 1.123 102 L CA -0.478 54.439 54.840 0.127 0.000 0.890 102 L CB -0.321 41.745 42.059 0.012 0.000 1.103 102 L HN 0.423 nan 8.230 nan 0.000 0.468 103 Y N 1.330 121.682 120.300 0.088 0.000 2.721 103 Y HA 0.171 4.687 4.550 -0.056 0.000 0.329 103 Y C 1.506 177.435 175.900 0.047 0.000 1.211 103 Y CA 1.034 59.173 58.100 0.065 0.000 1.512 103 Y CB 0.634 39.106 38.460 0.021 0.000 1.249 103 Y HN 0.275 nan 8.280 nan 0.000 0.549 104 G N 3.796 112.406 108.800 -0.317 0.000 2.168 104 G HA2 -0.330 3.594 3.960 -0.060 0.000 0.263 104 G HA3 -0.330 3.594 3.960 -0.060 0.000 0.263 104 G C 0.239 175.119 174.900 -0.032 0.000 0.977 104 G CA 0.332 45.350 45.100 -0.138 0.000 0.659 104 G HN 0.585 nan 8.290 nan 0.000 0.533 105 K N -0.226 120.172 120.400 -0.002 0.000 2.202 105 K HA 0.559 4.843 4.320 -0.060 0.000 0.264 105 K C 0.864 177.468 176.600 0.008 0.000 1.010 105 K CA -0.610 55.691 56.287 0.024 0.000 0.940 105 K CB 0.864 33.401 32.500 0.062 0.000 0.983 105 K HN 0.205 nan 8.250 nan 0.000 0.475 106 L N 1.838 123.064 121.223 0.005 0.000 2.416 106 L HA 0.272 4.576 4.340 -0.060 0.000 0.272 106 L C 0.117 177.013 176.870 0.044 0.000 1.161 106 L CA -0.159 54.674 54.840 -0.011 0.000 0.845 106 L CB 0.857 42.886 42.059 -0.050 0.000 1.119 106 L HN 0.698 nan 8.230 nan 0.000 0.464 107 A N 2.599 125.457 122.820 0.063 0.000 2.435 107 A HA 0.837 5.121 4.320 -0.060 0.000 0.304 107 A C -0.723 176.956 177.584 0.159 0.000 1.064 107 A CA -0.429 51.728 52.037 0.199 0.000 0.727 107 A CB 2.124 21.279 19.000 0.259 0.000 1.284 107 A HN 0.537 nan 8.150 nan 0.000 0.415 108 S N -0.337 115.538 115.700 0.292 0.000 2.565 108 S HA 0.719 5.153 4.470 -0.060 0.000 0.269 108 S C -1.704 173.167 174.600 0.452 0.000 1.153 108 S CA -0.325 58.058 58.200 0.305 0.000 0.835 108 S CB 1.585 64.905 63.200 0.200 0.000 1.122 108 S HN 1.283 nan 8.310 nan 0.000 0.462 109 V N 3.650 123.858 119.914 0.490 0.000 2.841 109 V HA 0.771 4.855 4.120 -0.060 0.000 0.310 109 V C -1.093 175.248 176.094 0.410 0.000 1.090 109 V CA -0.734 61.812 62.300 0.409 0.000 0.930 109 V CB 1.484 33.500 31.823 0.323 0.000 1.014 109 V HN 0.829 nan 8.190 nan 0.000 0.425 110 F N 1.189 121.258 119.950 0.199 0.000 2.620 110 F HA 0.961 5.453 4.527 -0.057 0.000 0.320 110 F C -0.222 175.650 175.800 0.119 0.000 1.069 110 F CA -0.846 57.241 58.000 0.145 0.000 0.953 110 F CB 1.886 40.958 39.000 0.120 0.000 1.322 110 F HN 0.502 nan 8.300 nan 0.000 0.479 111 S N 0.026 115.849 115.700 0.205 0.000 2.819 111 S HA 0.883 5.317 4.470 -0.060 0.000 0.299 111 S C -1.557 173.127 174.600 0.139 0.000 1.192 111 S CA -0.078 58.170 58.200 0.080 0.000 0.847 111 S CB 1.367 64.588 63.200 0.034 0.000 1.224 111 S HN 1.538 nan 8.310 nan 0.000 0.537 112 S N 0.281 116.028 115.700 0.078 0.000 2.537 112 S HA 0.761 5.195 4.470 -0.060 0.000 0.271 112 S C -0.840 173.761 174.600 0.002 0.000 1.148 112 S CA -0.354 57.880 58.200 0.057 0.000 0.868 112 S CB 1.117 64.365 63.200 0.080 0.000 1.115 112 S HN 1.231 nan 8.310 nan 0.000 0.461 113 T N -1.543 112.993 114.554 -0.029 0.000 2.887 113 T HA 0.774 5.088 4.350 -0.060 0.000 0.292 113 T C 1.084 175.728 174.700 -0.093 0.000 1.087 113 T CA -0.311 61.758 62.100 -0.050 0.000 1.009 113 T CB 1.130 69.983 68.868 -0.025 0.000 1.203 113 T HN 1.002 nan 8.240 nan 0.000 0.518 114 G N 0.170 108.917 108.800 -0.089 0.000 2.404 114 G HA2 0.133 4.057 3.960 -0.060 0.000 0.213 114 G HA3 0.133 4.057 3.960 -0.060 0.000 0.213 114 G C 1.194 176.056 174.900 -0.062 0.000 1.189 114 G CA 1.199 46.240 45.100 -0.098 0.000 0.796 114 G HN 1.224 nan 8.290 nan 0.000 0.532 115 T N -4.512 110.021 114.554 -0.035 0.000 3.144 115 T HA 0.478 4.792 4.350 -0.060 0.000 0.290 115 T C 1.469 176.166 174.700 -0.006 0.000 0.966 115 T CA 0.786 62.875 62.100 -0.018 0.000 0.907 115 T CB 0.812 69.675 68.868 -0.008 0.000 1.152 115 T HN 1.455 nan 8.240 nan 0.000 0.532 116 G N 0.976 109.772 108.800 -0.005 0.000 2.313 116 G HA2 -0.034 3.890 3.960 -0.060 0.000 0.215 116 G HA3 -0.034 3.890 3.960 -0.060 0.000 0.215 116 G C 0.599 175.507 174.900 0.014 0.000 1.023 116 G CA -0.204 44.898 45.100 0.004 0.000 0.626 116 G HN 1.080 nan 8.290 nan 0.000 0.503 117 G N -0.212 108.600 108.800 0.020 0.000 2.365 117 G HA2 0.518 4.442 3.960 -0.060 0.000 0.249 117 G HA3 0.518 4.442 3.960 -0.060 0.000 0.249 117 G C 1.481 176.400 174.900 0.031 0.000 1.288 117 G CA 1.756 46.873 45.100 0.029 0.000 0.887 117 G HN 1.991 nan 8.290 nan 0.000 0.524 118 G N 1.927 110.742 108.800 0.025 0.000 2.195 118 G HA2 -0.335 3.590 3.960 -0.060 0.000 0.246 118 G HA3 -0.335 3.590 3.960 -0.060 0.000 0.246 118 G C 1.252 176.148 174.900 -0.006 0.000 0.984 118 G CA 1.156 46.265 45.100 0.015 0.000 0.633 118 G HN 1.100 nan 8.290 nan 0.000 0.525 119 Q N 0.456 120.258 119.800 0.004 0.000 2.096 119 Q HA 0.027 4.331 4.340 -0.060 0.000 0.204 119 Q C 2.006 177.996 176.000 -0.018 0.000 0.982 119 Q CA 2.039 57.843 55.803 0.002 0.000 0.850 119 Q CB -0.534 28.220 28.738 0.027 0.000 0.901 119 Q HN 0.644 nan 8.270 nan 0.000 0.422 120 E N 0.501 120.702 120.200 0.002 0.000 2.085 120 E HA -0.197 4.117 4.350 -0.060 0.000 0.194 120 E C 2.291 178.728 176.600 -0.271 0.000 0.994 120 E CA 1.282 57.644 56.400 -0.063 0.000 0.801 120 E CB -0.085 29.639 29.700 0.040 0.000 0.743 120 E HN 0.458 nan 8.360 nan 0.000 0.453 121 Q N 0.158 119.855 119.800 -0.172 0.000 2.079 121 Q HA -0.090 4.215 4.340 -0.060 0.000 0.200 121 Q C 2.335 178.223 176.000 -0.187 0.000 0.974 121 Q CA 1.279 56.972 55.803 -0.183 0.000 0.840 121 Q CB -0.652 28.027 28.738 -0.097 0.000 0.898 121 Q HN 0.265 nan 8.270 nan 0.000 0.430 122 T N 2.080 116.553 114.554 -0.136 0.000 2.665 122 T HA -0.140 4.174 4.350 -0.060 0.000 0.268 122 T C 2.080 176.664 174.700 -0.194 0.000 1.035 122 T CA 1.323 63.348 62.100 -0.125 0.000 1.151 122 T CB -0.277 68.545 68.868 -0.077 0.000 0.862 122 T HN 0.193 nan 8.240 nan 0.000 0.438 123 I N 1.472 121.885 120.570 -0.263 0.000 2.163 123 I HA -0.183 3.951 4.170 -0.060 0.000 0.240 123 I C 2.985 178.625 176.117 -0.794 0.000 1.081 123 I CA 1.657 62.709 61.300 -0.415 0.000 1.353 123 I CB -0.788 37.013 38.000 -0.333 0.000 1.054 123 I HN 0.405 nan 8.210 nan 0.000 0.407 124 T N -1.650 112.376 114.554 -0.879 0.000 2.821 124 T HA -0.149 4.166 4.350 -0.060 0.000 0.267 124 T C 1.971 176.476 174.700 -0.324 0.000 1.046 124 T CA 1.311 62.896 62.100 -0.858 0.000 1.139 124 T CB -0.730 67.713 68.868 -0.709 0.000 0.871 124 T HN 0.443 nan 8.240 nan 0.000 0.454 125 S N 0.915 116.467 115.700 -0.247 0.000 2.447 125 S HA -0.082 4.352 4.470 -0.060 0.000 0.233 125 S C 2.021 176.570 174.600 -0.085 0.000 1.006 125 S CA 1.153 59.281 58.200 -0.120 0.000 0.957 125 S CB -1.190 61.947 63.200 -0.104 0.000 0.773 125 S HN 0.557 nan 8.310 nan 0.000 0.507 126 T N 0.831 115.316 114.554 -0.116 0.000 2.851 126 T HA -0.004 4.310 4.350 -0.060 0.000 0.262 126 T C 1.253 175.993 174.700 0.066 0.000 1.043 126 T CA 0.992 63.052 62.100 -0.068 0.000 1.140 126 T CB -0.394 68.422 68.868 -0.087 0.000 0.872 126 T HN 0.506 nan 8.240 nan 0.000 0.446 127 W N 2.159 123.421 121.300 -0.063 0.000 2.305 127 W HA -0.142 4.487 4.660 -0.051 0.000 0.308 127 W C 2.593 179.107 176.519 -0.009 0.000 1.226 127 W CA 0.819 58.146 57.345 -0.030 0.000 1.253 127 W CB -1.866 27.591 29.460 -0.005 0.000 1.146 127 W HN 0.267 nan 8.180 nan 0.000 0.507 128 T N -0.234 114.457 114.554 0.228 0.000 2.635 128 T HA -0.233 4.081 4.350 -0.060 0.000 0.267 128 T C 1.699 176.525 174.700 0.210 0.000 1.040 128 T CA 2.766 64.980 62.100 0.189 0.000 1.156 128 T CB -0.835 68.098 68.868 0.107 0.000 0.863 128 T HN 0.086 nan 8.240 nan 0.000 0.430 129 T N 2.406 117.005 114.554 0.075 0.000 2.746 129 T HA 0.045 4.359 4.350 -0.060 0.000 0.267 129 T C 2.006 176.789 174.700 0.137 0.000 1.039 129 T CA 0.880 62.997 62.100 0.029 0.000 1.142 129 T CB -0.477 68.355 68.868 -0.060 0.000 0.866 129 T HN 0.305 nan 8.240 nan 0.000 0.444 130 L N 0.918 122.192 121.223 0.084 0.000 2.083 130 L HA -0.061 4.243 4.340 -0.060 0.000 0.209 130 L C 3.056 180.014 176.870 0.147 0.000 1.083 130 L CA 1.271 56.172 54.840 0.102 0.000 0.752 130 L CB -0.819 41.255 42.059 0.025 0.000 0.899 130 L HN 0.207 nan 8.230 nan 0.000 0.433 131 A N -0.931 121.967 122.820 0.130 0.000 1.969 131 A HA -0.201 4.083 4.320 -0.060 0.000 0.218 131 A C 2.131 179.769 177.584 0.089 0.000 1.169 131 A CA 1.194 53.276 52.037 0.075 0.000 0.635 131 A CB -0.842 18.193 19.000 0.058 0.000 0.810 131 A HN 0.452 nan 8.150 nan 0.000 0.445 132 H N -1.537 117.577 119.070 0.073 0.000 2.421 132 H HA -0.113 4.400 4.556 -0.072 0.000 0.298 132 H C 1.180 176.639 175.328 0.219 0.000 1.087 132 H CA 1.525 57.628 56.048 0.092 0.000 1.330 132 H CB -0.014 29.697 29.762 -0.085 0.000 1.388 132 H HN 0.578 nan 8.280 nan 0.000 0.526 133 H N -0.352 118.914 119.070 0.327 0.000 2.539 133 H HA 0.058 4.576 4.556 -0.062 0.000 0.267 133 H C 1.282 176.671 175.328 0.102 0.000 0.982 133 H CA 0.685 56.913 56.048 0.300 0.000 1.146 133 H CB 0.314 30.213 29.762 0.228 0.000 1.382 133 H HN 0.558 nan 8.280 nan 0.000 0.577 134 G N 1.453 110.297 108.800 0.074 0.000 2.198 134 G HA2 -0.311 3.614 3.960 -0.060 0.000 0.260 134 G HA3 -0.311 3.614 3.960 -0.060 0.000 0.260 134 G C 0.378 175.034 174.900 -0.407 0.000 1.025 134 G CA 0.340 45.247 45.100 -0.322 0.000 0.769 134 G HN 0.269 nan 8.290 nan 0.000 0.507 135 M N -0.158 119.373 119.600 -0.114 0.000 2.242 135 M HA 0.383 4.827 4.480 -0.060 0.000 0.344 135 M C 0.808 177.037 176.300 -0.119 0.000 1.140 135 M CA -0.358 54.893 55.300 -0.081 0.000 1.160 135 M CB 1.298 33.927 32.600 0.049 0.000 1.491 135 M HN -0.095 nan 8.290 nan 0.000 0.459 136 V N 4.129 123.976 119.914 -0.112 0.000 2.488 136 V HA 0.239 4.323 4.120 -0.060 0.000 0.277 136 V C 0.064 176.081 176.094 -0.127 0.000 1.046 136 V CA -0.189 62.040 62.300 -0.119 0.000 0.986 136 V CB 0.668 32.434 31.823 -0.094 0.000 0.989 136 V HN 0.595 nan 8.190 nan 0.000 0.475 137 I N 5.304 125.752 120.570 -0.203 0.000 2.336 137 I HA 0.341 4.476 4.170 -0.060 0.000 0.292 137 I C -0.340 175.589 176.117 -0.314 0.000 0.991 137 I CA -0.424 60.673 61.300 -0.338 0.000 1.227 137 I CB 1.752 39.373 38.000 -0.630 0.000 1.366 137 I HN 0.274 nan 8.210 nan 0.000 0.466 138 V N 8.447 128.237 119.914 -0.208 0.000 2.275 138 V HA 0.313 4.397 4.120 -0.060 0.000 0.272 138 V C -2.213 173.928 176.094 0.077 0.000 1.028 138 V CA -1.642 60.615 62.300 -0.072 0.000 0.810 138 V CB 0.662 32.424 31.823 -0.100 0.000 1.043 138 V HN 0.559 nan 8.190 nan 0.000 0.453 139 P HA 0.360 nan 4.420 nan 0.000 0.276 139 P C 0.918 178.440 177.300 0.370 0.000 1.244 139 P CA -0.395 62.908 63.100 0.339 0.000 0.801 139 P CB 1.019 32.908 31.700 0.316 0.000 1.006 140 I N -2.747 118.029 120.570 0.345 0.000 3.941 140 I HA 0.289 4.423 4.170 -0.060 0.000 0.321 140 I C 1.083 177.298 176.117 0.164 0.000 1.284 140 I CA 0.197 61.700 61.300 0.337 0.000 1.226 140 I CB -0.710 37.519 38.000 0.382 0.000 1.045 140 I HN 0.495 nan 8.210 nan 0.000 0.420 141 G N 2.416 111.266 108.800 0.083 0.000 2.614 141 G HA2 -0.333 3.591 3.960 -0.060 0.000 0.303 141 G HA3 -0.333 3.591 3.960 -0.060 0.000 0.303 141 G C -0.499 174.305 174.900 -0.161 0.000 1.270 141 G CA 0.670 45.780 45.100 0.016 0.000 0.988 141 G HN 0.551 nan 8.290 nan 0.000 0.551 142 Y N 1.278 121.584 120.300 0.009 0.000 2.749 142 Y HA 0.622 5.135 4.550 -0.062 0.000 0.343 142 Y C 0.940 176.834 175.900 -0.010 0.000 1.015 142 Y CA -0.277 57.824 58.100 0.002 0.000 1.270 142 Y CB 0.771 39.221 38.460 -0.016 0.000 1.097 142 Y HN 0.852 nan 8.280 nan 0.000 0.571 143 A N 1.647 124.505 122.820 0.063 0.000 2.366 143 A HA 0.621 4.905 4.320 -0.060 0.000 0.250 143 A C 0.569 178.089 177.584 -0.107 0.000 1.099 143 A CA -0.158 51.763 52.037 -0.193 0.000 0.794 143 A CB 0.041 18.525 19.000 -0.859 0.000 1.056 143 A HN 0.802 nan 8.150 nan 0.000 0.499 144 A N 1.310 124.004 122.820 -0.211 0.000 2.526 144 A HA 0.277 4.562 4.320 -0.060 0.000 0.267 144 A C 1.604 179.122 177.584 -0.109 0.000 1.095 144 A CA 0.490 52.454 52.037 -0.121 0.000 0.775 144 A CB -0.189 18.740 19.000 -0.118 0.000 1.036 144 A HN 1.207 nan 8.150 nan 0.000 0.510 145 Q N 3.517 123.363 119.800 0.078 0.000 2.204 145 Q HA -0.356 3.948 4.340 -0.060 0.000 0.220 145 Q C 1.230 177.312 176.000 0.138 0.000 1.064 145 Q CA 2.775 58.681 55.803 0.172 0.000 0.946 145 Q CB -0.759 28.029 28.738 0.083 0.000 1.083 145 Q HN 0.976 nan 8.270 nan 0.000 0.443 146 E N 0.475 120.684 120.200 0.015 0.000 2.481 146 E HA 0.014 4.328 4.350 -0.060 0.000 0.195 146 E C 2.160 178.732 176.600 -0.046 0.000 1.047 146 E CA 0.350 56.752 56.400 0.005 0.000 0.867 146 E CB -0.181 29.518 29.700 -0.001 0.000 0.858 146 E HN 0.550 nan 8.360 nan 0.000 0.513 147 L N 0.218 121.331 121.223 -0.184 0.000 2.395 147 L HA 0.150 4.454 4.340 -0.060 0.000 0.218 147 L C 0.380 177.102 176.870 -0.247 0.000 1.130 147 L CA 0.100 54.803 54.840 -0.229 0.000 0.826 147 L CB -0.157 41.731 42.059 -0.285 0.000 0.941 147 L HN 0.037 nan 8.230 nan 0.000 0.451 148 F N 0.874 120.817 119.950 -0.011 0.000 2.410 148 F HA 0.040 4.530 4.527 -0.062 0.000 0.348 148 F C 1.230 177.042 175.800 0.020 0.000 1.106 148 F CA -1.006 56.998 58.000 0.008 0.000 1.163 148 F CB 0.573 39.539 39.000 -0.057 0.000 1.129 148 F HN 0.026 nan 8.300 nan 0.000 0.516 149 D N 0.479 121.004 120.400 0.209 0.000 2.352 149 D HA 0.013 4.617 4.640 -0.060 0.000 0.232 149 D C -0.134 176.222 176.300 0.094 0.000 1.055 149 D CA 0.575 54.645 54.000 0.117 0.000 0.891 149 D CB -0.132 40.720 40.800 0.086 0.000 0.897 149 D HN 0.116 nan 8.370 nan 0.000 0.529 150 V N 1.216 121.197 119.914 0.112 0.000 2.525 150 V HA 0.208 4.292 4.120 -0.060 0.000 0.299 150 V C 1.258 177.381 176.094 0.049 0.000 1.034 150 V CA -0.277 62.057 62.300 0.057 0.000 0.863 150 V CB 1.444 33.284 31.823 0.027 0.000 0.999 150 V HN 0.241 nan 8.190 nan 0.000 0.423 151 S N 4.780 120.500 115.700 0.034 0.000 2.557 151 S HA -0.223 4.212 4.470 -0.060 0.000 0.225 151 S C 1.463 176.067 174.600 0.006 0.000 1.092 151 S CA 1.839 60.058 58.200 0.031 0.000 1.310 151 S CB -0.500 62.712 63.200 0.020 0.000 1.147 151 S HN 1.350 nan 8.310 nan 0.000 0.402 152 Q N 1.345 121.136 119.800 -0.015 0.000 3.141 152 Q HA 0.597 4.901 4.340 -0.060 0.000 0.304 152 Q C -0.022 175.933 176.000 -0.074 0.000 1.305 152 Q CA 0.016 55.800 55.803 -0.032 0.000 0.929 152 Q CB -1.291 27.433 28.738 -0.023 0.000 1.701 152 Q HN 0.537 nan 8.270 nan 0.000 0.483 153 V N 1.646 121.483 119.914 -0.129 0.000 2.614 153 V HA 0.335 4.419 4.120 -0.060 0.000 0.291 153 V C 0.282 176.234 176.094 -0.238 0.000 1.049 153 V CA -0.219 61.930 62.300 -0.251 0.000 1.038 153 V CB 1.361 32.875 31.823 -0.516 0.000 0.980 153 V HN 0.883 nan 8.190 nan 0.000 0.481 154 R N 2.983 123.367 120.500 -0.194 0.000 2.486 154 R HA 0.594 4.898 4.340 -0.060 0.000 0.286 154 R C 0.615 176.843 176.300 -0.120 0.000 0.999 154 R CA 0.072 56.102 56.100 -0.118 0.000 0.993 154 R CB 1.074 31.334 30.300 -0.066 0.000 1.084 154 R HN 0.882 nan 8.270 nan 0.000 0.487 155 G N -0.619 108.182 108.800 0.001 0.000 2.611 155 G HA2 0.383 4.308 3.960 -0.060 0.000 0.273 155 G HA3 0.383 4.308 3.960 -0.060 0.000 0.273 155 G C 0.452 175.399 174.900 0.078 0.000 1.305 155 G CA -0.075 45.101 45.100 0.127 0.000 1.010 155 G HN 0.752 nan 8.290 nan 0.000 0.509 156 G N -2.757 106.085 108.800 0.070 0.000 2.183 156 G HA2 -0.059 3.865 3.960 -0.060 0.000 0.168 156 G HA3 -0.059 3.865 3.960 -0.060 0.000 0.168 156 G C 0.391 175.199 174.900 -0.153 0.000 1.008 156 G CA 0.845 45.963 45.100 0.030 0.000 0.677 156 G HN 1.496 nan 8.290 nan 0.000 0.498 157 T N 1.691 116.043 114.554 -0.337 0.000 3.734 157 T HA 0.541 4.856 4.350 -0.060 0.000 0.238 157 T C -1.203 173.233 174.700 -0.439 0.000 1.205 157 T CA -0.227 61.699 62.100 -0.290 0.000 1.606 157 T CB 0.964 69.756 68.868 -0.126 0.000 0.832 157 T HN 0.050 nan 8.240 nan 0.000 0.655 158 P HA -0.001 nan 4.420 nan 0.000 0.229 158 P C 0.705 177.861 177.300 -0.240 0.000 1.160 158 P CA 0.711 63.411 63.100 -0.666 0.000 0.777 158 P CB 0.021 31.269 31.700 -0.753 0.000 0.814 159 Y N 0.109 120.455 120.300 0.076 0.000 2.365 159 Y HA 0.326 4.884 4.550 0.015 0.000 0.293 159 Y C 1.686 177.772 175.900 0.310 0.000 1.119 159 Y CA 0.358 58.584 58.100 0.210 0.000 1.203 159 Y CB -0.114 38.258 38.460 -0.147 0.000 1.026 159 Y HN 0.007 nan 8.280 nan 0.000 0.549 160 G N -0.871 108.105 108.800 0.293 0.000 2.338 160 G HA2 0.477 4.401 3.960 -0.060 0.000 0.295 160 G HA3 0.477 4.401 3.960 -0.060 0.000 0.295 160 G C -1.696 173.337 174.900 0.221 0.000 1.461 160 G CA -0.678 44.605 45.100 0.306 0.000 0.817 160 G HN 0.207 nan 8.290 nan 0.000 0.556 161 A N -0.133 122.839 122.820 0.252 0.000 2.477 161 A HA 0.713 4.997 4.320 -0.060 0.000 0.246 161 A C 0.647 178.353 177.584 0.204 0.000 1.078 161 A CA 1.146 53.297 52.037 0.190 0.000 0.770 161 A CB 0.707 19.801 19.000 0.157 0.000 1.011 161 A HN 1.621 nan 8.150 nan 0.000 0.494 162 T N 0.073 114.702 114.554 0.125 0.000 2.883 162 T HA 0.718 5.032 4.350 -0.060 0.000 0.296 162 T C -0.489 174.258 174.700 0.079 0.000 1.117 162 T CA 0.123 62.291 62.100 0.113 0.000 1.006 162 T CB 1.793 70.706 68.868 0.076 0.000 1.191 162 T HN 1.098 nan 8.240 nan 0.000 0.508 163 T N 1.904 116.502 114.554 0.074 0.000 2.883 163 T HA 0.652 4.966 4.350 -0.060 0.000 0.301 163 T C -1.583 173.131 174.700 0.022 0.000 1.158 163 T CA -0.720 61.411 62.100 0.052 0.000 1.007 163 T CB 0.918 69.834 68.868 0.081 0.000 1.186 163 T HN 0.455 nan 8.240 nan 0.000 0.499 164 I N 3.644 124.219 120.570 0.008 0.000 2.330 164 I HA 0.410 4.544 4.170 -0.060 0.000 0.289 164 I C 1.255 177.345 176.117 -0.046 0.000 1.001 164 I CA -0.574 60.712 61.300 -0.025 0.000 1.193 164 I CB 0.953 38.945 38.000 -0.014 0.000 1.345 164 I HN 0.887 nan 8.210 nan 0.000 0.461 165 A N 4.708 127.431 122.820 -0.160 0.000 2.132 165 A HA 0.456 4.740 4.320 -0.060 0.000 0.213 165 A C 1.153 178.659 177.584 -0.129 0.000 1.154 165 A CA 0.568 52.416 52.037 -0.316 0.000 0.753 165 A CB -0.349 18.180 19.000 -0.784 0.000 0.826 165 A HN 1.114 nan 8.150 nan 0.000 0.469 166 G N -2.411 106.337 108.800 -0.087 0.000 2.755 166 G HA2 0.152 4.076 3.960 -0.060 0.000 0.686 166 G HA3 0.152 4.076 3.960 -0.060 0.000 0.686 166 G C 0.901 175.758 174.900 -0.071 0.000 1.427 166 G CA -0.294 44.773 45.100 -0.056 0.000 0.873 166 G HN 1.166 nan 8.290 nan 0.000 0.580 167 G N -0.575 108.195 108.800 -0.050 0.000 2.462 167 G HA2 -0.119 3.805 3.960 -0.060 0.000 0.220 167 G HA3 -0.119 3.805 3.960 -0.060 0.000 0.220 167 G C 1.295 176.157 174.900 -0.064 0.000 1.121 167 G CA 1.748 46.819 45.100 -0.048 0.000 0.758 167 G HN 0.817 nan 8.290 nan 0.000 0.559 168 D N 0.193 120.555 120.400 -0.063 0.000 2.183 168 D HA 0.039 4.643 4.640 -0.060 0.000 0.203 168 D C 2.330 178.564 176.300 -0.111 0.000 0.969 168 D CA 1.406 55.362 54.000 -0.073 0.000 0.842 168 D CB -0.297 40.475 40.800 -0.047 0.000 0.957 168 D HN 0.360 nan 8.370 nan 0.000 0.484 169 G N -0.250 108.484 108.800 -0.110 0.000 2.179 169 G HA2 -0.354 3.570 3.960 -0.060 0.000 0.260 169 G HA3 -0.354 3.570 3.960 -0.060 0.000 0.260 169 G C 1.201 176.141 174.900 0.067 0.000 0.977 169 G CA 1.345 46.384 45.100 -0.101 0.000 0.641 169 G HN 0.495 nan 8.290 nan 0.000 0.533 170 S N -0.483 115.229 115.700 0.019 0.000 2.489 170 S HA 0.180 4.614 4.470 -0.060 0.000 0.228 170 S C 1.193 175.839 174.600 0.076 0.000 0.995 170 S CA 0.931 59.151 58.200 0.035 0.000 0.934 170 S CB 0.131 63.327 63.200 -0.007 0.000 0.771 170 S HN 0.742 nan 8.310 nan 0.000 0.522 171 R N 1.584 122.142 120.500 0.097 0.000 2.491 171 R HA 0.193 4.497 4.340 -0.060 0.000 0.283 171 R C -0.396 176.008 176.300 0.174 0.000 1.072 171 R CA -0.058 56.097 56.100 0.091 0.000 1.048 171 R CB 0.347 30.674 30.300 0.046 0.000 0.983 171 R HN 0.376 nan 8.270 nan 0.000 0.450 172 Q N 3.571 123.427 119.800 0.093 0.000 2.297 172 Q HA 0.384 4.688 4.340 -0.060 0.000 0.268 172 Q C -2.290 173.753 176.000 0.072 0.000 1.045 172 Q CA -2.226 53.622 55.803 0.076 0.000 0.861 172 Q CB 1.510 30.242 28.738 -0.010 0.000 1.344 172 Q HN 0.545 nan 8.270 nan 0.000 0.452 173 P HA -0.063 nan 4.420 nan 0.000 0.262 173 P C -0.358 176.952 177.300 0.017 0.000 1.182 173 P CA 0.441 63.569 63.100 0.046 0.000 0.761 173 P CB 0.419 32.138 31.700 0.031 0.000 0.795 174 S N 2.724 118.430 115.700 0.010 0.000 2.603 174 S HA 0.086 4.521 4.470 -0.060 0.000 0.268 174 S C 1.214 175.809 174.600 -0.008 0.000 1.317 174 S CA -0.510 57.688 58.200 -0.002 0.000 1.012 174 S CB 0.766 63.961 63.200 -0.008 0.000 0.926 174 S HN 0.317 nan 8.310 nan 0.000 0.539 175 Q N 1.018 120.812 119.800 -0.010 0.000 2.197 175 Q HA -0.189 4.115 4.340 -0.060 0.000 0.207 175 Q C 2.033 178.024 176.000 -0.014 0.000 0.984 175 Q CA 2.135 57.933 55.803 -0.009 0.000 0.869 175 Q CB -0.644 28.090 28.738 -0.006 0.000 0.906 175 Q HN 1.024 nan 8.270 nan 0.000 0.426 176 E N 0.914 121.096 120.200 -0.029 0.000 2.038 176 E HA -0.214 4.100 4.350 -0.060 0.000 0.195 176 E C 1.662 178.222 176.600 -0.067 0.000 1.000 176 E CA 1.449 57.813 56.400 -0.059 0.000 0.803 176 E CB 0.040 29.699 29.700 -0.069 0.000 0.750 176 E HN 0.418 nan 8.360 nan 0.000 0.448 177 E N 0.271 120.446 120.200 -0.042 0.000 2.085 177 E HA -0.200 4.114 4.350 -0.060 0.000 0.194 177 E C 2.265 178.861 176.600 -0.008 0.000 0.994 177 E CA 1.441 57.827 56.400 -0.024 0.000 0.801 177 E CB -0.127 29.572 29.700 -0.002 0.000 0.743 177 E HN 0.365 nan 8.360 nan 0.000 0.453 178 L N 0.340 121.559 121.223 -0.006 0.000 2.217 178 L HA -0.112 4.192 4.340 -0.060 0.000 0.211 178 L C 2.589 179.472 176.870 0.023 0.000 1.107 178 L CA 0.437 55.274 54.840 -0.006 0.000 0.783 178 L CB -0.261 41.789 42.059 -0.016 0.000 0.919 178 L HN 0.101 nan 8.230 nan 0.000 0.442 179 S N 0.502 116.226 115.700 0.040 0.000 2.356 179 S HA -0.147 4.287 4.470 -0.060 0.000 0.223 179 S C 1.976 176.716 174.600 0.234 0.000 1.032 179 S CA 1.240 59.508 58.200 0.114 0.000 1.005 179 S CB -0.161 63.090 63.200 0.086 0.000 0.867 179 S HN 0.300 nan 8.310 nan 0.000 0.449 180 I N 1.600 122.251 120.570 0.135 0.000 2.226 180 I HA -0.157 3.978 4.170 -0.060 0.000 0.245 180 I C 2.761 179.042 176.117 0.273 0.000 1.100 180 I CA 1.055 62.503 61.300 0.247 0.000 1.374 180 I CB -0.536 37.471 38.000 0.011 0.000 1.057 180 I HN 0.354 nan 8.210 nan 0.000 0.413 181 A N 1.010 123.896 122.820 0.110 0.000 1.883 181 A HA -0.242 4.042 4.320 -0.060 0.000 0.217 181 A C 2.416 179.999 177.584 -0.001 0.000 1.186 181 A CA 1.745 53.782 52.037 -0.001 0.000 0.624 181 A CB -0.657 18.269 19.000 -0.122 0.000 0.822 181 A HN 0.308 nan 8.150 nan 0.000 0.444 182 R N -2.164 118.359 120.500 0.039 0.000 2.083 182 R HA -0.197 4.107 4.340 -0.060 0.000 0.237 182 R C 2.203 178.540 176.300 0.062 0.000 1.137 182 R CA 1.860 57.980 56.100 0.032 0.000 0.951 182 R CB -0.653 29.680 30.300 0.055 0.000 0.851 182 R HN 0.729 nan 8.270 nan 0.000 0.434 183 Y N 1.771 122.123 120.300 0.087 0.000 2.097 183 Y HA -0.350 4.162 4.550 -0.063 0.000 0.282 183 Y C 2.609 178.565 175.900 0.093 0.000 1.152 183 Y CA 2.124 60.260 58.100 0.060 0.000 1.136 183 Y CB -0.474 38.034 38.460 0.080 0.000 0.975 183 Y HN 0.088 nan 8.280 nan 0.000 0.498 184 Q N -0.168 119.662 119.800 0.051 0.000 2.077 184 Q HA -0.195 4.109 4.340 -0.060 0.000 0.206 184 Q C 2.448 178.400 176.000 -0.080 0.000 0.989 184 Q CA 2.246 58.067 55.803 0.031 0.000 0.853 184 Q CB -0.814 28.024 28.738 0.167 0.000 0.907 184 Q HN 0.659 nan 8.270 nan 0.000 0.418 185 G N 0.341 109.087 108.800 -0.090 0.000 2.446 185 G HA2 -0.339 3.585 3.960 -0.060 0.000 0.217 185 G HA3 -0.339 3.585 3.960 -0.060 0.000 0.217 185 G C 1.209 176.038 174.900 -0.119 0.000 1.168 185 G CA 0.947 45.986 45.100 -0.102 0.000 0.771 185 G HN 0.573 nan 8.290 nan 0.000 0.551 186 E N -0.909 119.204 120.200 -0.145 0.000 2.072 186 E HA -0.185 4.129 4.350 -0.060 0.000 0.191 186 E C 2.086 178.597 176.600 -0.149 0.000 0.985 186 E CA 0.790 57.107 56.400 -0.138 0.000 0.801 186 E CB -0.295 29.328 29.700 -0.129 0.000 0.750 186 E HN 0.467 nan 8.360 nan 0.000 0.452 187 Y N 0.994 121.021 120.300 -0.455 0.000 2.114 187 Y HA -0.207 4.305 4.550 -0.063 0.000 0.284 187 Y C 2.188 177.970 175.900 -0.197 0.000 1.143 187 Y CA 1.693 59.549 58.100 -0.407 0.000 1.135 187 Y CB -0.845 37.213 38.460 -0.670 0.000 0.980 187 Y HN 0.047 nan 8.280 nan 0.000 0.499 188 V N 0.848 120.545 119.914 -0.362 0.000 2.667 188 V HA -0.047 4.037 4.120 -0.060 0.000 0.252 188 V C 2.163 178.134 176.094 -0.205 0.000 1.065 188 V CA 1.927 64.010 62.300 -0.362 0.000 1.083 188 V CB -1.193 30.488 31.823 -0.237 0.000 0.692 188 V HN 0.475 nan 8.190 nan 0.000 0.468 189 A N 0.655 123.391 122.820 -0.139 0.000 1.930 189 A HA 0.113 4.397 4.320 -0.060 0.000 0.217 189 A C 2.369 179.906 177.584 -0.079 0.000 1.175 189 A CA 1.582 53.567 52.037 -0.087 0.000 0.627 189 A CB -1.397 17.564 19.000 -0.064 0.000 0.815 189 A HN 0.712 nan 8.150 nan 0.000 0.443 190 G N -0.155 108.594 108.800 -0.086 0.000 2.421 190 G HA2 -0.153 3.771 3.960 -0.060 0.000 0.216 190 G HA3 -0.153 3.771 3.960 -0.060 0.000 0.216 190 G C 1.430 176.291 174.900 -0.065 0.000 1.171 190 G CA 1.185 46.253 45.100 -0.053 0.000 0.775 190 G HN 0.366 nan 8.290 nan 0.000 0.543 191 L N 1.424 122.569 121.223 -0.130 0.000 2.046 191 L HA 0.121 4.426 4.340 -0.060 0.000 0.208 191 L C 3.155 179.972 176.870 -0.088 0.000 1.077 191 L CA 1.858 56.618 54.840 -0.132 0.000 0.747 191 L CB -1.000 40.902 42.059 -0.262 0.000 0.896 191 L HN 0.279 nan 8.230 nan 0.000 0.432 192 A N -1.628 121.140 122.820 -0.087 0.000 1.933 192 A HA -0.137 4.147 4.320 -0.060 0.000 0.218 192 A C 2.338 179.904 177.584 -0.030 0.000 1.175 192 A CA 1.806 53.814 52.037 -0.049 0.000 0.628 192 A CB -0.836 18.141 19.000 -0.039 0.000 0.814 192 A HN 0.265 nan 8.150 nan 0.000 0.444 193 V N 0.064 119.960 119.914 -0.031 0.000 2.307 193 V HA -0.227 3.857 4.120 -0.060 0.000 0.245 193 V C 2.510 178.595 176.094 -0.015 0.000 1.045 193 V CA 2.284 64.573 62.300 -0.019 0.000 1.024 193 V CB -0.556 31.257 31.823 -0.017 0.000 0.651 193 V HN 0.703 nan 8.190 nan 0.000 0.449 194 K N -0.665 119.725 120.400 -0.018 0.000 2.209 194 K HA -0.176 4.108 4.320 -0.060 0.000 0.204 194 K C 1.899 178.494 176.600 -0.009 0.000 1.048 194 K CA 1.311 57.592 56.287 -0.011 0.000 0.940 194 K CB -0.021 32.474 32.500 -0.009 0.000 0.729 194 K HN 0.249 nan 8.250 nan 0.000 0.451 195 L N 0.826 122.040 121.223 -0.015 0.000 2.298 195 L HA 0.074 4.378 4.340 -0.060 0.000 0.209 195 L C 1.189 178.057 176.870 -0.004 0.000 1.084 195 L CA 1.317 56.151 54.840 -0.010 0.000 0.816 195 L CB -0.190 41.860 42.059 -0.015 0.000 0.967 195 L HN 0.207 nan 8.230 nan 0.000 0.460 196 N N -1.300 117.396 118.700 -0.006 0.000 2.210 196 N HA 0.137 4.842 4.740 -0.060 0.000 0.203 196 N C 0.854 176.362 175.510 -0.004 0.000 1.175 196 N CA 0.453 53.501 53.050 -0.003 0.000 0.894 196 N CB 1.256 39.742 38.487 -0.001 0.000 1.041 196 N HN 0.208 nan 8.380 nan 0.000 0.506 197 G N 0.000 108.797 108.800 -0.005 0.000 5.446 197 G HA2 0.000 3.924 3.960 -0.060 0.000 0.244 197 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 197 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925