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 3df1_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 R N -0.031 120.528 120.500 0.098 0.000 2.583 2 R HA 0.264 4.604 4.340 -0.000 0.000 0.329 2 R C -0.007 176.420 176.300 0.211 0.000 1.166 2 R CA 0.253 56.434 56.100 0.134 0.000 1.264 2 R CB -0.460 29.909 30.300 0.114 0.000 1.324 2 R HN 1.370 nan 8.270 nan 0.000 0.684 3 Y N 1.752 122.072 120.300 0.032 0.000 2.769 3 Y HA -0.463 4.087 4.550 -0.000 0.000 0.487 3 Y C 0.712 176.626 175.900 0.023 0.000 1.131 3 Y CA 2.674 60.789 58.100 0.026 0.000 2.888 3 Y CB -1.140 37.333 38.460 0.022 0.000 0.920 3 Y HN 0.360 nan 8.280 nan 0.000 0.553 4 L N -1.479 119.753 121.223 0.015 0.000 3.829 4 L HA -0.145 4.194 4.340 -0.000 0.000 0.440 4 L C 0.328 177.038 176.870 -0.267 0.000 1.192 4 L CA 1.069 55.866 54.840 -0.072 0.000 0.848 4 L CB -2.379 39.652 42.059 -0.047 0.000 1.744 4 L HN 0.950 nan 8.230 nan 0.000 0.920 5 G N -0.599 107.878 108.800 -0.540 0.000 3.176 5 G HA2 0.748 4.708 3.960 -0.000 0.000 0.272 5 G HA3 0.748 4.708 3.960 -0.000 0.000 0.272 5 G C -2.832 172.052 174.900 -0.027 0.000 1.349 5 G CA -0.812 43.941 45.100 -0.578 0.000 0.953 5 G HN 0.132 nan 8.290 nan 0.000 0.559 6 P HA 0.171 nan 4.420 nan 0.000 0.266 6 P C 0.240 177.724 177.300 0.307 0.000 1.419 6 P CA 0.003 63.207 63.100 0.173 0.000 1.112 6 P CB 0.947 32.707 31.700 0.099 0.000 1.438 7 K N 1.980 122.541 120.400 0.268 0.000 2.173 7 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 7 K C 1.946 178.564 176.600 0.031 0.000 1.046 7 K CA 1.202 57.566 56.287 0.128 0.000 0.929 7 K CB -0.294 32.253 32.500 0.079 0.000 0.720 7 K HN 0.351 nan 8.250 nan 0.000 0.453 8 L N 1.183 122.434 121.223 0.046 0.000 2.017 8 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 8 L C 2.339 179.211 176.870 0.004 0.000 1.073 8 L CA 1.758 56.604 54.840 0.011 0.000 0.745 8 L CB -0.930 41.138 42.059 0.016 0.000 0.894 8 L HN 0.300 nan 8.230 nan 0.000 0.432 9 K N 0.159 120.584 120.400 0.042 0.000 2.107 9 K HA -0.238 4.082 4.320 -0.000 0.000 0.211 9 K C 2.118 178.713 176.600 -0.009 0.000 1.049 9 K CA 1.520 57.831 56.287 0.039 0.000 0.927 9 K CB -0.069 32.496 32.500 0.108 0.000 0.714 9 K HN 0.250 nan 8.250 nan 0.000 0.452 10 L N 0.230 121.416 121.223 -0.062 0.000 1.943 10 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 10 L C 2.564 179.379 176.870 -0.091 0.000 1.074 10 L CA 1.700 56.467 54.840 -0.122 0.000 0.759 10 L CB -0.991 40.931 42.059 -0.229 0.000 0.888 10 L HN 0.215 nan 8.230 nan 0.000 0.433 11 S N -0.467 115.177 115.700 -0.093 0.000 2.389 11 S HA -0.249 4.221 4.470 -0.000 0.000 0.231 11 S C 2.036 176.593 174.600 -0.071 0.000 1.052 11 S CA 1.543 59.687 58.200 -0.094 0.000 1.053 11 S CB -0.330 62.809 63.200 -0.102 0.000 0.886 11 S HN 0.323 nan 8.310 nan 0.000 0.456 12 R N 0.370 120.840 120.500 -0.051 0.000 2.070 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.233 12 R C 2.570 178.851 176.300 -0.032 0.000 1.137 12 R CA 1.486 57.565 56.100 -0.035 0.000 0.945 12 R CB -0.396 29.893 30.300 -0.020 0.000 0.845 12 R HN 0.213 nan 8.270 nan 0.000 0.430 13 R N 1.608 122.089 120.500 -0.031 0.000 2.113 13 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 13 R C 2.038 178.315 176.300 -0.038 0.000 1.129 13 R CA 1.979 58.062 56.100 -0.028 0.000 0.915 13 R CB -0.609 29.674 30.300 -0.027 0.000 0.837 13 R HN 0.137 nan 8.270 nan 0.000 0.430 14 E N -0.694 119.475 120.200 -0.053 0.000 2.048 14 E HA -0.108 4.241 4.350 -0.000 0.000 0.202 14 E C 1.093 177.664 176.600 -0.048 0.000 1.021 14 E CA 1.818 58.184 56.400 -0.056 0.000 0.825 14 E CB -0.628 29.032 29.700 -0.068 0.000 0.756 14 E HN 0.673 nan 8.360 nan 0.000 0.454 15 G N -0.006 108.761 108.800 -0.054 0.000 2.247 15 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.111 15 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.111 15 G C -0.068 174.795 174.900 -0.061 0.000 1.045 15 G CA 0.084 45.155 45.100 -0.049 0.000 0.715 15 G HN 0.262 nan 8.290 nan 0.000 0.485 16 T N -0.346 114.156 114.554 -0.087 0.000 2.827 16 T HA 0.314 4.664 4.350 -0.000 0.000 0.328 16 T C -1.591 172.994 174.700 -0.192 0.000 1.598 16 T CA -0.672 61.353 62.100 -0.124 0.000 1.043 16 T CB 2.095 70.896 68.868 -0.111 0.000 1.447 16 T HN 0.109 nan 8.240 nan 0.000 0.491 17 D N 2.363 122.593 120.400 -0.282 0.000 2.398 17 D HA 0.063 4.702 4.640 -0.000 0.000 0.250 17 D C 0.608 176.510 176.300 -0.663 0.000 1.287 17 D CA -0.328 53.435 54.000 -0.394 0.000 0.992 17 D CB 0.449 41.007 40.800 -0.404 0.000 1.071 17 D HN 0.181 nan 8.370 nan 0.000 0.514 18 L N 4.449 125.446 121.223 -0.377 0.000 2.749 18 L HA -0.054 4.286 4.340 -0.000 0.000 0.245 18 L C 0.905 177.712 176.870 -0.104 0.000 1.156 18 L CA 0.516 55.208 54.840 -0.247 0.000 0.890 18 L CB -1.556 40.433 42.059 -0.117 0.000 1.036 18 L HN 0.428 nan 8.230 nan 0.000 0.441 19 F N -3.644 116.276 119.950 -0.051 0.000 2.945 19 F HA -0.357 4.170 4.527 -0.000 0.000 0.334 19 F C 1.665 177.432 175.800 -0.056 0.000 0.683 19 F CA 0.648 58.625 58.000 -0.039 0.000 1.044 19 F CB -2.043 36.922 39.000 -0.057 0.000 1.478 19 F HN 0.071 nan 8.300 nan 0.000 0.324 20 L N -1.198 120.052 121.223 0.046 0.000 2.263 20 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 20 L C 1.310 178.206 176.870 0.043 0.000 1.111 20 L CA 1.793 56.642 54.840 0.016 0.000 0.773 20 L CB -0.462 41.586 42.059 -0.019 0.000 0.906 20 L HN 0.127 nan 8.230 nan 0.000 0.439 21 K N -0.911 119.520 120.400 0.052 0.000 3.237 21 K HA 0.198 4.518 4.320 -0.000 0.000 0.197 21 K C 0.998 177.650 176.600 0.087 0.000 1.133 21 K CA -0.030 56.292 56.287 0.058 0.000 0.944 21 K CB 0.745 33.264 32.500 0.032 0.000 0.952 21 K HN -0.199 nan 8.250 nan 0.000 0.515 22 S N 0.243 116.031 115.700 0.148 0.000 2.520 22 S HA -0.111 4.359 4.470 -0.000 0.000 0.249 22 S C 1.129 175.804 174.600 0.125 0.000 0.983 22 S CA 0.783 59.101 58.200 0.197 0.000 0.958 22 S CB -0.382 62.994 63.200 0.293 0.000 0.750 22 S HN 0.645 nan 8.310 nan 0.000 0.527 23 G N 1.881 110.734 108.800 0.088 0.000 2.209 23 G HA2 0.189 4.149 3.960 -0.000 0.000 0.271 23 G HA3 0.189 4.149 3.960 -0.000 0.000 0.271 23 G C 1.239 176.168 174.900 0.049 0.000 1.111 23 G CA 0.158 45.294 45.100 0.059 0.000 1.092 23 G HN 0.332 nan 8.290 nan 0.000 0.416 24 V N 2.289 122.228 119.914 0.042 0.000 2.285 24 V HA -0.331 3.788 4.120 -0.000 0.000 0.260 24 V C 1.922 178.031 176.094 0.026 0.000 1.089 24 V CA 2.212 64.532 62.300 0.033 0.000 1.082 24 V CB -1.361 30.473 31.823 0.019 0.000 0.681 24 V HN 0.967 nan 8.190 nan 0.000 0.452 25 R N 1.538 122.050 120.500 0.021 0.000 2.697 25 R HA 0.439 4.779 4.340 -0.000 0.000 0.265 25 R C 0.974 177.283 176.300 0.015 0.000 1.009 25 R CA 0.912 57.021 56.100 0.015 0.000 1.099 25 R CB -0.477 29.831 30.300 0.014 0.000 0.965 25 R HN 1.477 nan 8.270 nan 0.000 0.428 26 A N 3.020 125.846 122.820 0.009 0.000 2.071 26 A HA -0.343 3.977 4.320 -0.000 0.000 0.352 26 A C 0.807 178.393 177.584 0.004 0.000 1.707 26 A CA 1.745 53.785 52.037 0.005 0.000 1.053 26 A CB -2.131 16.872 19.000 0.004 0.000 1.473 26 A HN 1.370 nan 8.150 nan 0.000 0.701 27 I N 0.374 120.947 120.570 0.006 0.000 8.030 27 I HA -0.208 3.962 4.170 -0.000 0.000 0.126 27 I C 0.030 176.134 176.117 -0.022 0.000 1.796 27 I CA 1.536 62.837 61.300 0.001 0.000 2.138 27 I CB -1.420 36.591 38.000 0.019 0.000 3.659 27 I HN 1.749 nan 8.210 nan 0.000 0.199 28 D N 3.692 124.070 120.400 -0.038 0.000 10.822 28 D HA -0.172 4.468 4.640 -0.000 0.000 0.356 28 D C -0.200 176.082 176.300 -0.030 0.000 3.123 28 D CA 0.906 54.877 54.000 -0.049 0.000 2.621 28 D CB -0.283 40.479 40.800 -0.063 0.000 1.197 28 D HN 0.983 nan 8.370 nan 0.000 0.942 29 T N 0.194 114.730 114.554 -0.029 0.000 0.541 29 T HA -0.113 4.237 4.350 -0.000 0.000 0.774 29 T C 0.401 175.092 174.700 -0.014 0.000 0.992 29 T CA 1.605 63.693 62.100 -0.020 0.000 4.077 29 T CB -0.840 68.019 68.868 -0.016 0.000 2.303 29 T HN 1.257 nan 8.240 nan 0.000 0.398 30 K N -1.461 118.933 120.400 -0.010 0.000 3.117 30 K HA -0.169 4.151 4.320 -0.000 0.000 0.269 30 K C 0.535 177.131 176.600 -0.006 0.000 1.098 30 K CA 1.422 57.705 56.287 -0.007 0.000 0.785 30 K CB -2.270 30.227 32.500 -0.004 0.000 1.242 30 K HN 1.406 nan 8.250 nan 0.000 0.491 31 C N -4.319 114.976 119.300 -0.009 0.000 4.036 31 C HA 0.353 4.813 4.460 -0.000 0.000 0.325 31 C C 0.418 175.402 174.990 -0.009 0.000 2.447 31 C CA -0.320 58.694 59.018 -0.008 0.000 1.486 31 C CB -0.286 27.449 27.740 -0.009 0.000 2.840 31 C HN 0.513 nan 8.230 nan 0.000 0.484 32 K N -0.122 120.272 120.400 -0.010 0.000 3.230 32 K HA -0.220 4.100 4.320 -0.000 0.000 0.285 32 K C 0.017 176.609 176.600 -0.013 0.000 1.196 32 K CA 0.874 57.155 56.287 -0.010 0.000 0.838 32 K CB -1.549 30.946 32.500 -0.008 0.000 1.262 32 K HN 0.819 nan 8.250 nan 0.000 0.492 33 I N 1.592 122.151 120.570 -0.018 0.000 2.948 33 I HA -0.043 4.127 4.170 -0.000 0.000 0.290 33 I C 0.930 177.033 176.117 -0.024 0.000 1.226 33 I CA 0.702 61.987 61.300 -0.025 0.000 1.413 33 I CB 0.296 38.274 38.000 -0.036 0.000 1.352 33 I HN 0.359 nan 8.210 nan 0.000 0.597 34 E N 2.872 123.056 120.200 -0.027 0.000 2.440 34 E HA -0.274 4.076 4.350 -0.000 0.000 0.246 34 E C 0.060 176.651 176.600 -0.014 0.000 1.165 34 E CA 1.496 57.882 56.400 -0.023 0.000 0.726 34 E CB -0.978 28.706 29.700 -0.027 0.000 1.271 34 E HN 0.827 nan 8.360 nan 0.000 0.397 35 Q N -2.420 117.374 119.800 -0.010 0.000 2.398 35 Q HA 0.467 4.807 4.340 -0.000 0.000 0.238 35 Q C -0.336 175.665 176.000 0.001 0.000 0.761 35 Q CA 0.489 56.290 55.803 -0.004 0.000 0.960 35 Q CB 1.229 29.964 28.738 -0.005 0.000 1.288 35 Q HN 0.234 nan 8.270 nan 0.000 0.503 36 A N 1.175 123.995 122.820 0.000 0.000 2.562 36 A HA 0.407 4.727 4.320 -0.000 0.000 0.297 36 A C -2.576 175.011 177.584 0.005 0.000 1.100 36 A CA -0.760 51.282 52.037 0.007 0.000 0.914 36 A CB 0.674 19.678 19.000 0.007 0.000 1.490 36 A HN -0.112 nan 8.150 nan 0.000 0.391 37 P HA -0.058 nan 4.420 nan 0.000 0.218 37 P C 1.152 178.459 177.300 0.012 0.000 1.146 37 P CA 2.279 65.383 63.100 0.005 0.000 0.813 37 P CB 0.467 32.171 31.700 0.006 0.000 0.778 38 G N -0.999 107.811 108.800 0.016 0.000 3.187 38 G HA2 0.250 4.210 3.960 -0.000 0.000 0.175 38 G HA3 0.250 4.210 3.960 -0.000 0.000 0.175 38 G C -0.380 174.510 174.900 -0.016 0.000 1.112 38 G CA -0.017 45.089 45.100 0.010 0.000 0.821 38 G HN 0.135 nan 8.290 nan 0.000 0.636 39 Q N -1.117 118.651 119.800 -0.053 0.000 2.246 39 Q HA 0.320 4.660 4.340 -0.000 0.000 0.202 39 Q C 0.107 175.933 176.000 -0.290 0.000 0.883 39 Q CA 0.595 56.301 55.803 -0.162 0.000 0.952 39 Q CB 0.127 28.739 28.738 -0.210 0.000 1.078 39 Q HN 0.462 nan 8.270 nan 0.000 0.493 40 H N -1.108 117.965 119.070 0.005 0.000 3.109 40 H HA 0.261 4.817 4.556 -0.000 0.000 0.248 40 H C 1.133 176.462 175.328 0.002 0.000 1.177 40 H CA 0.253 56.303 56.048 0.004 0.000 0.977 40 H CB 0.837 30.602 29.762 0.005 0.000 2.165 40 H HN 0.404 nan 8.280 nan 0.000 0.693 41 G N 0.730 109.588 108.800 0.096 0.000 2.499 41 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.221 41 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.221 41 G C 1.733 176.664 174.900 0.052 0.000 1.109 41 G CA 0.960 46.095 45.100 0.057 0.000 0.749 41 G HN 0.407 nan 8.290 nan 0.000 0.568 42 A N 0.120 122.981 122.820 0.068 0.000 2.125 42 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 42 A C 1.511 179.118 177.584 0.038 0.000 1.156 42 A CA 0.433 52.501 52.037 0.051 0.000 0.671 42 A CB -0.121 18.916 19.000 0.062 0.000 0.794 42 A HN 0.211 nan 8.150 nan 0.000 0.459 43 R N 0.933 121.458 120.500 0.042 0.000 2.537 43 R HA 0.114 4.454 4.340 -0.000 0.000 0.280 43 R C 0.153 176.456 176.300 0.004 0.000 1.058 43 R CA -0.263 55.840 56.100 0.004 0.000 1.057 43 R CB 0.090 30.376 30.300 -0.023 0.000 0.973 43 R HN 0.099 nan 8.270 nan 0.000 0.438 44 K N 5.524 125.922 120.400 -0.004 0.000 2.363 44 K HA 0.079 4.399 4.320 -0.000 0.000 0.289 44 K C -1.858 174.741 176.600 -0.002 0.000 1.063 44 K CA -1.396 54.890 56.287 -0.002 0.000 0.967 44 K CB 0.412 32.910 32.500 -0.003 0.000 0.987 44 K HN 0.361 nan 8.250 nan 0.000 0.473 45 P HA 0.109 nan 4.420 nan 0.000 0.249 45 P C -0.673 176.627 177.300 0.001 0.000 1.737 45 P CA -0.092 63.008 63.100 0.001 0.000 1.128 45 P CB -0.047 31.653 31.700 -0.001 0.000 1.942 46 R N 3.239 123.741 120.500 0.002 0.000 2.608 46 R HA 0.263 4.603 4.340 -0.000 0.000 0.277 46 R C 0.097 176.404 176.300 0.011 0.000 1.341 46 R CA -0.525 55.578 56.100 0.005 0.000 1.199 46 R CB 0.031 30.334 30.300 0.004 0.000 1.156 46 R HN 0.352 nan 8.270 nan 0.000 0.558 47 L N -1.260 119.969 121.223 0.010 0.000 2.322 47 L HA 0.663 5.003 4.340 -0.000 0.000 0.269 47 L C 0.397 177.280 176.870 0.022 0.000 1.012 47 L CA -0.791 54.061 54.840 0.019 0.000 0.815 47 L CB 1.273 43.335 42.059 0.006 0.000 1.295 47 L HN 0.070 nan 8.230 nan 0.000 0.438 48 S N -0.899 114.825 115.700 0.040 0.000 2.753 48 S HA 0.364 4.834 4.470 -0.000 0.000 0.302 48 S C 0.593 175.219 174.600 0.044 0.000 1.104 48 S CA -0.018 58.207 58.200 0.041 0.000 0.968 48 S CB 0.976 64.205 63.200 0.049 0.000 1.278 48 S HN 0.844 nan 8.310 nan 0.000 0.549 49 D N -0.129 120.298 120.400 0.045 0.000 2.268 49 D HA -0.210 4.430 4.640 -0.000 0.000 0.189 49 D C 1.519 177.853 176.300 0.055 0.000 1.010 49 D CA 2.453 56.475 54.000 0.038 0.000 0.862 49 D CB -0.357 40.470 40.800 0.045 0.000 0.943 49 D HN 0.550 nan 8.370 nan 0.000 0.451 50 Y N 0.600 120.886 120.300 -0.024 0.000 2.114 50 Y HA -0.113 4.437 4.550 -0.000 0.000 0.284 50 Y C 2.382 178.269 175.900 -0.022 0.000 1.143 50 Y CA 2.163 60.249 58.100 -0.023 0.000 1.135 50 Y CB -0.829 37.623 38.460 -0.013 0.000 0.980 50 Y HN 0.016 nan 8.280 nan 0.000 0.499 51 G N -0.534 108.264 108.800 -0.005 0.000 2.469 51 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 51 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 51 G C 1.594 176.414 174.900 -0.134 0.000 1.136 51 G CA 1.734 46.780 45.100 -0.090 0.000 0.759 51 G HN 0.398 nan 8.290 nan 0.000 0.562 52 V N 0.032 119.890 119.914 -0.093 0.000 2.302 52 V HA -0.159 3.961 4.120 -0.000 0.000 0.243 52 V C 2.767 178.783 176.094 -0.129 0.000 1.036 52 V CA 2.001 64.250 62.300 -0.085 0.000 1.020 52 V CB -0.882 30.914 31.823 -0.046 0.000 0.657 52 V HN 0.358 nan 8.190 nan 0.000 0.453 53 Q N -0.264 119.447 119.800 -0.148 0.000 2.077 53 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 53 Q C 2.364 178.220 176.000 -0.239 0.000 0.989 53 Q CA 1.752 57.449 55.803 -0.176 0.000 0.853 53 Q CB -0.335 28.314 28.738 -0.147 0.000 0.907 53 Q HN 0.431 nan 8.270 nan 0.000 0.418 54 L N 0.549 121.545 121.223 -0.377 0.000 2.046 54 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 54 L C 2.266 178.996 176.870 -0.233 0.000 1.077 54 L CA 1.789 56.386 54.840 -0.405 0.000 0.747 54 L CB -0.356 41.279 42.059 -0.706 0.000 0.896 54 L HN 0.153 nan 8.230 nan 0.000 0.432 55 R N 0.185 120.569 120.500 -0.194 0.000 2.066 55 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 55 R C 2.125 178.361 176.300 -0.107 0.000 1.131 55 R CA 1.429 57.454 56.100 -0.126 0.000 0.955 55 R CB -0.379 29.863 30.300 -0.097 0.000 0.851 55 R HN 0.282 nan 8.270 nan 0.000 0.432 56 E N 0.459 120.596 120.200 -0.105 0.000 2.160 56 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 56 E C 1.624 178.169 176.600 -0.092 0.000 0.991 56 E CA 1.343 57.695 56.400 -0.079 0.000 0.810 56 E CB -0.014 29.645 29.700 -0.068 0.000 0.742 56 E HN 0.053 nan 8.360 nan 0.000 0.466 57 K N 0.108 120.434 120.400 -0.123 0.000 2.007 57 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 57 K C 2.036 178.547 176.600 -0.148 0.000 1.047 57 K CA 1.426 57.640 56.287 -0.121 0.000 0.937 57 K CB -0.217 32.193 32.500 -0.150 0.000 0.718 57 K HN 0.044 nan 8.250 nan 0.000 0.438 58 Q N 1.572 121.297 119.800 -0.125 0.000 2.077 58 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 58 Q C 2.031 177.949 176.000 -0.138 0.000 0.989 58 Q CA 1.973 57.704 55.803 -0.120 0.000 0.853 58 Q CB -0.302 28.382 28.738 -0.090 0.000 0.907 58 Q HN 0.373 nan 8.270 nan 0.000 0.418 59 K N -0.280 120.053 120.400 -0.112 0.000 1.980 59 K HA -0.202 4.118 4.320 -0.000 0.000 0.223 59 K C 1.873 178.423 176.600 -0.084 0.000 1.052 59 K CA 1.995 58.230 56.287 -0.086 0.000 0.974 59 K CB -0.799 31.666 32.500 -0.059 0.000 0.734 59 K HN 0.196 nan 8.250 nan 0.000 0.447 60 V N 1.743 121.597 119.914 -0.100 0.000 2.828 60 V HA -0.216 3.904 4.120 -0.000 0.000 0.260 60 V C 2.473 178.399 176.094 -0.280 0.000 1.101 60 V CA 1.898 64.132 62.300 -0.111 0.000 1.123 60 V CB -0.570 31.163 31.823 -0.151 0.000 0.704 60 V HN 0.415 nan 8.190 nan 0.000 0.493 61 R N 0.352 120.613 120.500 -0.399 0.000 2.062 61 R HA -0.041 4.299 4.340 -0.000 0.000 0.226 61 R C 2.437 178.622 176.300 -0.192 0.000 1.125 61 R CA 1.395 57.178 56.100 -0.528 0.000 0.966 61 R CB -0.174 29.817 30.300 -0.515 0.000 0.861 61 R HN 0.687 nan 8.270 nan 0.000 0.433 62 R N -0.198 120.226 120.500 -0.127 0.000 2.299 62 R HA 0.068 4.408 4.340 -0.000 0.000 0.197 62 R C 1.797 178.070 176.300 -0.045 0.000 0.971 62 R CA 0.586 56.629 56.100 -0.095 0.000 1.030 62 R CB -0.206 29.995 30.300 -0.165 0.000 0.932 62 R HN 0.247 nan 8.270 nan 0.000 0.477 63 I N 0.249 120.844 120.570 0.042 0.000 2.761 63 I HA -0.136 4.034 4.170 -0.000 0.000 0.261 63 I C 0.834 176.946 176.117 -0.009 0.000 1.198 63 I CA 0.955 62.290 61.300 0.058 0.000 1.482 63 I CB 0.141 38.238 38.000 0.161 0.000 1.100 63 I HN 0.115 nan 8.210 nan 0.000 0.445 64 Y N 0.076 120.322 120.300 -0.091 0.000 2.507 64 Y HA 0.342 4.892 4.550 -0.000 0.000 0.254 64 Y C 1.791 177.676 175.900 -0.024 0.000 1.171 64 Y CA 0.040 58.105 58.100 -0.058 0.000 1.238 64 Y CB 0.200 38.634 38.460 -0.043 0.000 1.148 64 Y HN 0.197 nan 8.280 nan 0.000 0.525 65 G N 0.118 108.971 108.800 0.089 0.000 2.609 65 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.235 65 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.235 65 G C 0.444 175.403 174.900 0.099 0.000 1.177 65 G CA 0.276 45.420 45.100 0.072 0.000 0.707 65 G HN 0.510 nan 8.290 nan 0.000 0.513 66 V N 0.916 120.915 119.914 0.142 0.000 2.678 66 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 66 V C 1.413 177.580 176.094 0.122 0.000 1.086 66 V CA 0.436 62.833 62.300 0.162 0.000 1.246 66 V CB 0.209 32.183 31.823 0.252 0.000 0.861 66 V HN 0.542 nan 8.190 nan 0.000 0.491 67 L N 2.361 123.664 121.223 0.132 0.000 2.598 67 L HA 0.305 4.645 4.340 -0.000 0.000 0.202 67 L C 1.958 178.933 176.870 0.175 0.000 1.190 67 L CA 0.166 55.081 54.840 0.124 0.000 0.869 67 L CB 0.116 42.240 42.059 0.109 0.000 1.529 67 L HN 0.896 nan 8.230 nan 0.000 0.520 68 E N 0.247 120.545 120.200 0.163 0.000 2.001 68 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 68 E C 2.035 178.746 176.600 0.185 0.000 1.002 68 E CA 1.597 58.123 56.400 0.210 0.000 0.819 68 E CB -0.116 29.675 29.700 0.151 0.000 0.769 68 E HN 0.353 nan 8.360 nan 0.000 0.454 69 R N 0.568 121.128 120.500 0.099 0.000 2.154 69 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 69 R C 2.523 178.839 176.300 0.027 0.000 1.121 69 R CA 2.535 58.659 56.100 0.040 0.000 0.915 69 R CB -1.047 29.265 30.300 0.020 0.000 0.856 69 R HN 0.414 nan 8.270 nan 0.000 0.431 70 Q N -1.440 118.383 119.800 0.039 0.000 1.998 70 Q HA -0.247 4.093 4.340 -0.000 0.000 0.209 70 Q C 2.010 178.018 176.000 0.014 0.000 1.002 70 Q CA 2.296 58.080 55.803 -0.033 0.000 0.858 70 Q CB -0.484 28.277 28.738 0.039 0.000 0.932 70 Q HN 0.370 nan 8.270 nan 0.000 0.416 71 F N 1.255 121.260 119.950 0.092 0.000 2.087 71 F HA -0.311 4.216 4.527 0.000 0.000 0.299 71 F C 2.364 178.314 175.800 0.251 0.000 1.100 71 F CA 2.066 60.219 58.000 0.255 0.000 1.226 71 F CB -0.412 38.717 39.000 0.214 0.000 0.983 71 F HN -0.022 nan 8.300 nan 0.000 0.479 72 R N 0.783 121.310 120.500 0.044 0.000 2.122 72 R HA -0.253 4.087 4.340 -0.000 0.000 0.236 72 R C 1.969 178.194 176.300 -0.124 0.000 1.129 72 R CA 2.494 58.495 56.100 -0.165 0.000 0.925 72 R CB -1.131 29.055 30.300 -0.189 0.000 0.850 72 R HN 0.431 nan 8.270 nan 0.000 0.431 73 N N -1.158 117.473 118.700 -0.115 0.000 2.091 73 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 73 N C 1.493 176.973 175.510 -0.049 0.000 1.021 73 N CA 1.741 54.722 53.050 -0.116 0.000 0.862 73 N CB -0.433 37.941 38.487 -0.188 0.000 1.018 73 N HN 0.246 nan 8.380 nan 0.000 0.429 74 Y N -0.177 120.109 120.300 -0.025 0.000 2.207 74 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 74 Y C 2.208 178.073 175.900 -0.058 0.000 1.156 74 Y CA 0.788 58.874 58.100 -0.024 0.000 1.182 74 Y CB -0.945 37.538 38.460 0.038 0.000 0.979 74 Y HN 0.204 nan 8.280 nan 0.000 0.521 75 Y N 1.023 121.288 120.300 -0.059 0.000 2.089 75 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 75 Y C 2.629 178.507 175.900 -0.037 0.000 1.139 75 Y CA 2.335 60.391 58.100 -0.074 0.000 1.123 75 Y CB -0.549 37.883 38.460 -0.047 0.000 0.980 75 Y HN 0.040 nan 8.280 nan 0.000 0.493 76 K N 0.044 120.433 120.400 -0.018 0.000 2.059 76 K HA -0.343 3.977 4.320 -0.000 0.000 0.212 76 K C 2.152 178.667 176.600 -0.141 0.000 1.050 76 K CA 2.156 58.384 56.287 -0.099 0.000 0.927 76 K CB -0.352 32.132 32.500 -0.026 0.000 0.714 76 K HN 0.377 nan 8.250 nan 0.000 0.447 77 E N 0.496 120.653 120.200 -0.070 0.000 2.038 77 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 77 E C 1.713 178.259 176.600 -0.090 0.000 1.000 77 E CA 1.921 58.294 56.400 -0.046 0.000 0.803 77 E CB -0.523 29.197 29.700 0.033 0.000 0.750 77 E HN 0.396 nan 8.360 nan 0.000 0.448 78 A N 0.690 123.441 122.820 -0.116 0.000 1.958 78 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 78 A C 2.427 179.896 177.584 -0.192 0.000 1.178 78 A CA 2.723 54.671 52.037 -0.147 0.000 0.642 78 A CB -1.125 17.773 19.000 -0.170 0.000 0.816 78 A HN 0.438 nan 8.150 nan 0.000 0.453 79 A N 0.553 123.203 122.820 -0.284 0.000 1.872 79 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 79 A C 2.085 179.589 177.584 -0.134 0.000 1.187 79 A CA 1.385 53.277 52.037 -0.242 0.000 0.614 79 A CB -0.469 18.341 19.000 -0.317 0.000 0.826 79 A HN 0.704 nan 8.150 nan 0.000 0.442 80 R N -0.171 120.262 120.500 -0.113 0.000 2.357 80 R HA 0.158 4.498 4.340 -0.000 0.000 0.202 80 R C -0.477 175.788 176.300 -0.057 0.000 1.047 80 R CA 0.250 56.308 56.100 -0.071 0.000 1.034 80 R CB -0.739 29.526 30.300 -0.058 0.000 0.875 80 R HN 0.377 nan 8.270 nan 0.000 0.473 81 L N 2.083 123.266 121.223 -0.065 0.000 2.257 81 L HA 0.259 4.598 4.340 -0.000 0.000 0.290 81 L C 0.858 177.701 176.870 -0.045 0.000 1.044 81 L CA -0.773 54.038 54.840 -0.050 0.000 0.810 81 L CB 1.546 43.575 42.059 -0.050 0.000 1.193 81 L HN 0.021 nan 8.230 nan 0.000 0.425 82 K N 2.378 122.758 120.400 -0.034 0.000 2.184 82 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 82 K C 1.163 177.747 176.600 -0.028 0.000 1.048 82 K CA 1.334 57.604 56.287 -0.028 0.000 0.931 82 K CB -0.345 32.143 32.500 -0.020 0.000 0.718 82 K HN 0.849 nan 8.250 nan 0.000 0.465 83 G N 1.186 109.967 108.800 -0.030 0.000 2.529 83 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.277 83 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.277 83 G C -0.216 174.663 174.900 -0.034 0.000 1.383 83 G CA -0.471 44.611 45.100 -0.030 0.000 1.050 83 G HN 0.408 nan 8.290 nan 0.000 0.526 84 N N -0.460 118.221 118.700 -0.031 0.000 2.406 84 N HA 0.013 4.753 4.740 -0.000 0.000 0.265 84 N C 1.422 176.909 175.510 -0.039 0.000 1.203 84 N CA 0.085 53.118 53.050 -0.027 0.000 0.945 84 N CB 0.374 38.850 38.487 -0.019 0.000 1.165 84 N HN 0.311 nan 8.380 nan 0.000 0.485 85 T N 3.027 117.549 114.554 -0.054 0.000 2.680 85 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 85 T C 1.759 176.424 174.700 -0.058 0.000 1.033 85 T CA 1.781 63.824 62.100 -0.095 0.000 1.152 85 T CB -0.472 68.314 68.868 -0.136 0.000 0.859 85 T HN 0.770 nan 8.240 nan 0.000 0.452 86 G N 1.167 109.963 108.800 -0.007 0.000 2.552 86 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 86 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 86 G C 1.412 176.318 174.900 0.010 0.000 1.240 86 G CA 0.817 45.935 45.100 0.031 0.000 0.796 86 G HN 0.401 nan 8.290 nan 0.000 0.568 87 E N 0.990 121.186 120.200 -0.007 0.000 2.097 87 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 87 E C 2.478 179.053 176.600 -0.042 0.000 1.000 87 E CA 1.226 57.611 56.400 -0.025 0.000 0.804 87 E CB -0.330 29.350 29.700 -0.033 0.000 0.740 87 E HN 0.270 nan 8.360 nan 0.000 0.454 88 N N 0.980 119.653 118.700 -0.046 0.000 2.091 88 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 88 N C 1.991 177.463 175.510 -0.064 0.000 1.021 88 N CA 1.022 54.038 53.050 -0.058 0.000 0.862 88 N CB -0.633 37.816 38.487 -0.064 0.000 1.018 88 N HN 0.172 nan 8.380 nan 0.000 0.429 89 L N 1.168 122.366 121.223 -0.041 0.000 1.955 89 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 89 L C 2.061 178.888 176.870 -0.072 0.000 1.072 89 L CA 1.471 56.298 54.840 -0.021 0.000 0.755 89 L CB -0.766 41.334 42.059 0.069 0.000 0.888 89 L HN 0.073 nan 8.230 nan 0.000 0.432 90 L N -0.281 120.908 121.223 -0.056 0.000 2.043 90 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 90 L C 2.771 179.579 176.870 -0.104 0.000 1.075 90 L CA 2.070 56.858 54.840 -0.086 0.000 0.752 90 L CB -2.289 39.743 42.059 -0.045 0.000 0.891 90 L HN 0.482 nan 8.230 nan 0.000 0.432 91 A N -0.242 122.514 122.820 -0.106 0.000 1.851 91 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 91 A C 2.220 179.738 177.584 -0.109 0.000 1.195 91 A CA 1.312 53.278 52.037 -0.118 0.000 0.622 91 A CB -0.699 18.239 19.000 -0.102 0.000 0.831 91 A HN 0.301 nan 8.150 nan 0.000 0.444 92 L N -0.458 120.679 121.223 -0.142 0.000 2.127 92 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 92 L C 2.550 179.225 176.870 -0.324 0.000 1.089 92 L CA 1.472 56.181 54.840 -0.218 0.000 0.757 92 L CB -1.355 40.544 42.059 -0.267 0.000 0.899 92 L HN 0.416 nan 8.230 nan 0.000 0.434 93 L N -0.708 120.333 121.223 -0.303 0.000 2.083 93 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 93 L C 2.450 179.361 176.870 0.069 0.000 1.083 93 L CA 1.038 55.713 54.840 -0.275 0.000 0.752 93 L CB -0.294 41.473 42.059 -0.487 0.000 0.899 93 L HN 0.169 nan 8.230 nan 0.000 0.433 94 E N 0.032 120.292 120.200 0.101 0.000 2.216 94 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 94 E C 2.145 178.863 176.600 0.198 0.000 0.988 94 E CA 0.866 57.395 56.400 0.214 0.000 0.834 94 E CB -0.380 29.395 29.700 0.123 0.000 0.772 94 E HN 0.364 nan 8.360 nan 0.000 0.479 95 G N 0.558 109.406 108.800 0.080 0.000 2.501 95 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 95 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 95 G C 0.638 175.574 174.900 0.060 0.000 1.114 95 G CA 0.020 45.138 45.100 0.030 0.000 0.757 95 G HN 0.120 nan 8.290 nan 0.000 0.559 96 R N -0.255 120.310 120.500 0.108 0.000 2.570 96 R HA 0.122 4.462 4.340 -0.000 0.000 0.277 96 R C 1.300 177.711 176.300 0.186 0.000 1.039 96 R CA -0.676 55.524 56.100 0.166 0.000 1.065 96 R CB 0.705 31.126 30.300 0.202 0.000 0.964 96 R HN 0.140 nan 8.270 nan 0.000 0.428 97 L N 3.756 125.102 121.223 0.204 0.000 2.017 97 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 97 L C 1.750 178.724 176.870 0.174 0.000 1.073 97 L CA 2.098 57.047 54.840 0.183 0.000 0.745 97 L CB -0.562 41.601 42.059 0.174 0.000 0.894 97 L HN 0.766 nan 8.230 nan 0.000 0.432 98 D N -1.681 118.820 120.400 0.169 0.000 2.265 98 D HA -0.243 4.397 4.640 -0.000 0.000 0.208 98 D C 1.763 178.157 176.300 0.157 0.000 0.977 98 D CA 1.468 55.559 54.000 0.152 0.000 0.871 98 D CB -0.667 40.213 40.800 0.133 0.000 0.925 98 D HN 0.494 nan 8.370 nan 0.000 0.485 99 N N 0.333 119.135 118.700 0.170 0.000 2.132 99 N HA -0.140 4.600 4.740 -0.000 0.000 0.187 99 N C 1.969 177.626 175.510 0.245 0.000 1.038 99 N CA 2.384 55.536 53.050 0.171 0.000 0.846 99 N CB -0.042 38.567 38.487 0.202 0.000 1.012 99 N HN 0.109 nan 8.380 nan 0.000 0.429 100 V N -0.797 119.277 119.914 0.267 0.000 2.282 100 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 100 V C 2.225 178.436 176.094 0.195 0.000 1.057 100 V CA 1.904 64.375 62.300 0.285 0.000 1.032 100 V CB -1.312 30.706 31.823 0.324 0.000 0.645 100 V HN 0.153 nan 8.190 nan 0.000 0.447 101 V N 0.037 120.082 119.914 0.218 0.000 2.324 101 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 101 V C 2.431 178.634 176.094 0.181 0.000 1.060 101 V CA 2.880 65.336 62.300 0.260 0.000 1.042 101 V CB -1.062 30.915 31.823 0.257 0.000 0.650 101 V HN 0.727 nan 8.190 nan 0.000 0.450 102 Y N 1.453 121.781 120.300 0.045 0.000 2.114 102 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 102 Y C 2.621 178.458 175.900 -0.106 0.000 1.143 102 Y CA 1.736 59.822 58.100 -0.023 0.000 1.135 102 Y CB -0.300 38.132 38.460 -0.047 0.000 0.980 102 Y HN 0.078 nan 8.280 nan 0.000 0.499 103 R N -0.084 120.336 120.500 -0.133 0.000 2.357 103 R HA -0.019 4.321 4.340 -0.000 0.000 0.202 103 R C 0.766 176.838 176.300 -0.381 0.000 1.047 103 R CA 0.832 56.758 56.100 -0.290 0.000 1.034 103 R CB -0.285 29.968 30.300 -0.079 0.000 0.875 103 R HN 0.429 nan 8.270 nan 0.000 0.473 104 M N -0.230 119.117 119.600 -0.422 0.000 2.866 104 M HA 0.188 4.668 4.480 -0.000 0.000 0.319 104 M C 0.788 176.495 176.300 -0.989 0.000 1.244 104 M CA -0.007 54.910 55.300 -0.640 0.000 0.974 104 M CB 1.254 33.488 32.600 -0.610 0.000 1.291 104 M HN 0.370 nan 8.290 nan 0.000 0.513 105 G N 0.887 109.296 108.800 -0.652 0.000 3.078 105 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.227 105 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.227 105 G C 0.086 174.800 174.900 -0.309 0.000 1.306 105 G CA -0.114 44.690 45.100 -0.493 0.000 0.841 105 G HN 0.424 nan 8.290 nan 0.000 0.530 106 F N 2.428 122.318 119.950 -0.100 0.000 2.642 106 F HA 0.391 4.918 4.527 -0.000 0.000 0.371 106 F C 1.489 177.265 175.800 -0.039 0.000 1.120 106 F CA 0.627 58.595 58.000 -0.053 0.000 1.331 106 F CB -0.697 38.289 39.000 -0.023 0.000 1.044 106 F HN 1.681 nan 8.300 nan 0.000 0.594 107 G N 1.138 110.048 108.800 0.184 0.000 3.347 107 G HA2 0.172 4.132 3.960 -0.000 0.000 0.597 107 G HA3 0.172 4.132 3.960 -0.000 0.000 0.597 107 G C 0.630 175.601 174.900 0.118 0.000 0.831 107 G CA -0.264 44.924 45.100 0.147 0.000 0.778 107 G HN 1.272 nan 8.290 nan 0.000 0.459 108 A N 2.622 125.507 122.820 0.107 0.000 1.851 108 A HA 0.305 4.625 4.320 -0.000 0.000 0.216 108 A C 2.061 179.806 177.584 0.268 0.000 1.195 108 A CA 2.842 54.943 52.037 0.106 0.000 0.622 108 A CB -0.643 18.409 19.000 0.087 0.000 0.831 108 A HN 2.469 nan 8.150 nan 0.000 0.444 109 T N -5.040 109.684 114.554 0.283 0.000 2.922 109 T HA 0.527 4.877 4.350 -0.000 0.000 0.281 109 T C 0.859 175.662 174.700 0.171 0.000 1.005 109 T CA -0.520 61.756 62.100 0.292 0.000 0.982 109 T CB 1.316 70.253 68.868 0.115 0.000 1.158 109 T HN 0.263 nan 8.240 nan 0.000 0.566 110 R N -0.161 120.163 120.500 -0.293 0.000 2.075 110 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 110 R C 2.670 178.936 176.300 -0.058 0.000 1.126 110 R CA 1.234 57.139 56.100 -0.325 0.000 0.963 110 R CB -0.871 29.109 30.300 -0.533 0.000 0.858 110 R HN 0.812 nan 8.270 nan 0.000 0.435 111 A N 0.988 123.789 122.820 -0.031 0.000 1.972 111 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 111 A C 1.928 179.543 177.584 0.053 0.000 1.169 111 A CA 1.405 53.458 52.037 0.026 0.000 0.635 111 A CB -0.306 18.717 19.000 0.038 0.000 0.810 111 A HN 0.401 nan 8.150 nan 0.000 0.446 112 E N -0.324 119.915 120.200 0.065 0.000 2.285 112 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 112 E C 1.891 178.543 176.600 0.086 0.000 0.997 112 E CA 0.680 57.121 56.400 0.069 0.000 0.845 112 E CB -0.164 29.584 29.700 0.081 0.000 0.782 112 E HN 0.545 nan 8.360 nan 0.000 0.491 113 A N 1.664 124.557 122.820 0.123 0.000 1.968 113 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 113 A C 2.171 179.824 177.584 0.116 0.000 1.169 113 A CA 0.897 53.024 52.037 0.149 0.000 0.638 113 A CB -0.430 18.698 19.000 0.212 0.000 0.812 113 A HN 0.153 nan 8.150 nan 0.000 0.446 114 R N 0.117 120.677 120.500 0.099 0.000 2.082 114 R HA -0.259 4.081 4.340 -0.000 0.000 0.234 114 R C 2.291 178.660 176.300 0.117 0.000 1.136 114 R CA 2.359 58.522 56.100 0.105 0.000 0.935 114 R CB -0.705 29.654 30.300 0.097 0.000 0.842 114 R HN 0.634 nan 8.270 nan 0.000 0.430 115 Q N 0.445 120.301 119.800 0.092 0.000 2.173 115 Q HA -0.185 4.155 4.340 -0.000 0.000 0.208 115 Q C 2.349 178.391 176.000 0.070 0.000 0.989 115 Q CA 2.121 57.965 55.803 0.068 0.000 0.872 115 Q CB -0.200 28.472 28.738 -0.110 0.000 0.909 115 Q HN 0.494 nan 8.270 nan 0.000 0.420 116 L N -0.638 120.610 121.223 0.042 0.000 1.989 116 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 116 L C 2.346 179.265 176.870 0.081 0.000 1.071 116 L CA 1.432 56.296 54.840 0.039 0.000 0.749 116 L CB -0.595 41.487 42.059 0.038 0.000 0.890 116 L HN 0.224 nan 8.230 nan 0.000 0.431 117 V N -1.308 118.661 119.914 0.092 0.000 2.214 117 V HA -0.343 3.777 4.120 -0.000 0.000 0.245 117 V C 2.583 178.734 176.094 0.094 0.000 1.047 117 V CA 2.098 64.445 62.300 0.079 0.000 0.998 117 V CB -1.198 30.678 31.823 0.088 0.000 0.633 117 V HN 0.522 nan 8.190 nan 0.000 0.446 118 S N 0.148 115.928 115.700 0.133 0.000 2.389 118 S HA -0.303 4.167 4.470 -0.000 0.000 0.231 118 S C 1.544 176.175 174.600 0.052 0.000 1.052 118 S CA 2.190 60.453 58.200 0.105 0.000 1.053 118 S CB -0.660 62.627 63.200 0.143 0.000 0.886 118 S HN 0.809 nan 8.310 nan 0.000 0.456 119 H N 1.094 120.171 119.070 0.013 0.000 2.770 119 H HA 0.402 4.958 4.556 -0.000 0.000 0.315 119 H C 0.399 175.722 175.328 -0.007 0.000 1.127 119 H CA 0.112 56.162 56.048 0.004 0.000 1.155 119 H CB -0.490 29.275 29.762 0.005 0.000 1.397 119 H HN 0.332 nan 8.280 nan 0.000 0.538 120 K N -0.302 120.134 120.400 0.061 0.000 3.177 120 K HA -0.260 4.060 4.320 -0.000 0.000 0.266 120 K C 0.851 177.460 176.600 0.015 0.000 0.937 120 K CA 0.547 56.846 56.287 0.021 0.000 0.702 120 K CB -1.125 31.377 32.500 0.003 0.000 1.365 120 K HN 0.598 nan 8.250 nan 0.000 0.466 121 A N -0.251 122.580 122.820 0.018 0.000 2.252 121 A HA 0.189 4.508 4.320 -0.000 0.000 0.213 121 A C 0.566 178.109 177.584 -0.069 0.000 1.188 121 A CA 0.176 52.200 52.037 -0.021 0.000 0.863 121 A CB 0.338 19.328 19.000 -0.017 0.000 0.893 121 A HN 0.239 nan 8.150 nan 0.000 0.495 122 I N -0.434 120.103 120.570 -0.055 0.000 2.863 122 I HA 0.546 4.716 4.170 -0.000 0.000 0.311 122 I C -0.199 175.871 176.117 -0.078 0.000 1.026 122 I CA -1.087 60.166 61.300 -0.078 0.000 1.077 122 I CB 1.107 39.081 38.000 -0.043 0.000 1.262 122 I HN 0.380 nan 8.210 nan 0.000 0.461 123 M N 2.298 121.848 119.600 -0.083 0.000 2.400 123 M HA 0.401 4.881 4.480 -0.000 0.000 0.192 123 M C -1.561 174.694 176.300 -0.076 0.000 0.977 123 M CA -0.492 54.757 55.300 -0.085 0.000 0.965 123 M CB 0.832 33.393 32.600 -0.064 0.000 2.816 123 M HN 0.058 nan 8.290 nan 0.000 0.413 124 V N 2.635 122.479 119.914 -0.117 0.000 2.740 124 V HA 0.091 4.211 4.120 -0.000 0.000 0.303 124 V C 1.110 177.175 176.094 -0.049 0.000 1.054 124 V CA 0.422 62.671 62.300 -0.085 0.000 1.106 124 V CB 0.725 32.451 31.823 -0.162 0.000 0.957 124 V HN 1.056 nan 8.190 nan 0.000 0.486 125 N N 3.225 121.925 118.700 -0.000 0.000 2.708 125 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 125 N C 0.781 176.294 175.510 0.004 0.000 1.017 125 N CA 1.745 54.805 53.050 0.016 0.000 0.742 125 N CB -0.961 37.546 38.487 0.033 0.000 0.943 125 N HN 1.344 nan 8.380 nan 0.000 0.539 126 G N -1.314 107.482 108.800 -0.006 0.000 4.794 126 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.275 126 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.275 126 G C 0.088 174.973 174.900 -0.024 0.000 1.648 126 G CA 0.088 45.182 45.100 -0.010 0.000 1.154 126 G HN 0.529 nan 8.290 nan 0.000 0.680 127 R N 0.558 121.044 120.500 -0.023 0.000 2.740 127 R HA 0.402 4.742 4.340 -0.000 0.000 0.263 127 R C 0.704 176.969 176.300 -0.059 0.000 0.997 127 R CA 0.780 56.861 56.100 -0.032 0.000 1.108 127 R CB 0.412 30.699 30.300 -0.021 0.000 0.969 127 R HN 0.934 nan 8.270 nan 0.000 0.431 128 V N 3.045 122.927 119.914 -0.053 0.000 2.686 128 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 128 V C -0.504 175.538 176.094 -0.086 0.000 1.057 128 V CA -0.368 61.892 62.300 -0.065 0.000 1.012 128 V CB 1.493 33.291 31.823 -0.042 0.000 1.006 128 V HN 0.414 nan 8.190 nan 0.000 0.477 129 V N 5.750 125.599 119.914 -0.108 0.000 3.007 129 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 129 V C -0.222 175.839 176.094 -0.054 0.000 1.120 129 V CA -0.473 61.753 62.300 -0.124 0.000 0.980 129 V CB 2.209 33.846 31.823 -0.309 0.000 1.033 129 V HN 0.966 nan 8.190 nan 0.000 0.429 130 N N 1.326 120.019 118.700 -0.012 0.000 2.390 130 N HA 0.231 4.971 4.740 -0.000 0.000 0.259 130 N C -0.894 174.649 175.510 0.055 0.000 1.395 130 N CA -0.120 52.944 53.050 0.023 0.000 0.852 130 N CB 0.740 39.234 38.487 0.011 0.000 1.371 130 N HN 0.616 nan 8.380 nan 0.000 0.491 131 I N 1.102 121.721 120.570 0.082 0.000 2.405 131 I HA 0.382 4.552 4.170 -0.000 0.000 0.280 131 I C 1.332 177.548 176.117 0.165 0.000 1.027 131 I CA -0.739 60.639 61.300 0.130 0.000 1.161 131 I CB 1.719 39.826 38.000 0.179 0.000 1.300 131 I HN -0.001 nan 8.210 nan 0.000 0.463 132 A N 3.986 126.892 122.820 0.143 0.000 2.076 132 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 132 A C 2.206 179.908 177.584 0.196 0.000 1.160 132 A CA 2.143 54.276 52.037 0.159 0.000 0.653 132 A CB -0.383 18.701 19.000 0.141 0.000 0.801 132 A HN 0.775 nan 8.150 nan 0.000 0.455 133 S N -2.318 113.499 115.700 0.194 0.000 2.558 133 S HA 0.060 4.530 4.470 -0.000 0.000 0.217 133 S C 0.538 175.264 174.600 0.210 0.000 0.975 133 S CA -0.327 57.999 58.200 0.211 0.000 0.912 133 S CB -0.686 62.604 63.200 0.149 0.000 0.776 133 S HN 0.492 nan 8.310 nan 0.000 0.526 134 Y N 2.911 123.266 120.300 0.091 0.000 2.810 134 Y HA 0.171 4.721 4.550 -0.000 0.000 0.332 134 Y C 0.460 176.395 175.900 0.058 0.000 1.243 134 Y CA 0.040 58.178 58.100 0.063 0.000 1.537 134 Y CB 0.318 38.805 38.460 0.045 0.000 1.265 134 Y HN 0.173 nan 8.280 nan 0.000 0.572 135 Q N 5.411 125.050 119.800 -0.268 0.000 2.331 135 Q HA 0.403 4.743 4.340 -0.000 0.000 0.257 135 Q C -1.343 174.593 176.000 -0.107 0.000 0.957 135 Q CA -0.673 55.058 55.803 -0.120 0.000 0.923 135 Q CB 0.932 29.590 28.738 -0.133 0.000 1.212 135 Q HN 0.572 nan 8.270 nan 0.000 0.443 136 V N 1.999 121.921 119.914 0.012 0.000 2.383 136 V HA 0.708 4.828 4.120 -0.000 0.000 0.275 136 V C 0.101 175.976 176.094 -0.363 0.000 1.036 136 V CA -0.710 61.556 62.300 -0.057 0.000 0.889 136 V CB 0.827 32.578 31.823 -0.121 0.000 0.985 136 V HN 0.789 nan 8.190 nan 0.000 0.459 137 S N 5.899 121.482 115.700 -0.196 0.000 2.655 137 S HA 0.615 5.085 4.470 -0.000 0.000 0.265 137 S C -2.116 172.428 174.600 -0.093 0.000 1.240 137 S CA -1.191 56.927 58.200 -0.138 0.000 0.986 137 S CB 0.832 64.023 63.200 -0.014 0.000 0.985 137 S HN 0.806 nan 8.310 nan 0.000 0.562 138 P HA 0.176 nan 4.420 nan 0.000 0.272 138 P C -0.052 177.427 177.300 0.299 0.000 1.254 138 P CA 0.004 63.419 63.100 0.525 0.000 0.795 138 P CB 0.115 32.038 31.700 0.372 0.000 1.022 139 N N -2.722 116.157 118.700 0.298 0.000 2.631 139 N HA -0.148 4.592 4.740 -0.000 0.000 0.218 139 N C -0.104 175.510 175.510 0.174 0.000 0.972 139 N CA 1.619 54.780 53.050 0.185 0.000 1.918 139 N CB -2.243 36.320 38.487 0.126 0.000 0.895 139 N HN 0.510 nan 8.380 nan 0.000 0.540 140 D N 1.557 122.062 120.400 0.175 0.000 2.406 140 D HA 0.217 4.857 4.640 -0.000 0.000 0.234 140 D C 0.851 177.243 176.300 0.153 0.000 1.196 140 D CA 0.348 54.424 54.000 0.128 0.000 0.881 140 D CB 0.753 41.599 40.800 0.076 0.000 1.205 140 D HN 0.289 nan 8.370 nan 0.000 0.453 141 V N -1.407 118.571 119.914 0.107 0.000 2.409 141 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 141 V C -0.043 176.110 176.094 0.099 0.000 1.020 141 V CA -1.000 61.366 62.300 0.110 0.000 0.848 141 V CB 1.692 33.563 31.823 0.080 0.000 0.990 141 V HN 0.203 nan 8.190 nan 0.000 0.430 142 V N 5.367 125.370 119.914 0.148 0.000 2.222 142 V HA 0.346 4.465 4.120 -0.000 0.000 0.253 142 V C 1.054 177.257 176.094 0.181 0.000 1.210 142 V CA 0.523 62.922 62.300 0.165 0.000 1.079 142 V CB -0.146 31.828 31.823 0.251 0.000 1.265 142 V HN 1.165 nan 8.190 nan 0.000 0.494 143 S N 5.325 121.055 115.700 0.051 0.000 2.671 143 S HA 0.760 5.230 4.470 -0.000 0.000 0.272 143 S C -0.328 174.163 174.600 -0.183 0.000 1.174 143 S CA -0.697 57.484 58.200 -0.032 0.000 1.004 143 S CB 1.573 64.757 63.200 -0.025 0.000 1.077 143 S HN 0.359 nan 8.310 nan 0.000 0.553 144 I N 0.322 120.747 120.570 -0.242 0.000 2.689 144 I HA 0.412 4.582 4.170 -0.000 0.000 0.299 144 I C -0.134 175.886 176.117 -0.161 0.000 1.059 144 I CA -1.170 59.958 61.300 -0.287 0.000 1.055 144 I CB 1.795 39.522 38.000 -0.454 0.000 1.243 144 I HN 0.476 nan 8.210 nan 0.000 0.425 145 R N 3.031 123.455 120.500 -0.126 0.000 2.538 145 R HA -0.025 4.315 4.340 -0.000 0.000 0.282 145 R C 0.772 177.028 176.300 -0.074 0.000 1.009 145 R CA 0.050 56.102 56.100 -0.080 0.000 1.063 145 R CB 0.136 30.401 30.300 -0.059 0.000 0.945 145 R HN 0.591 nan 8.270 nan 0.000 0.414 146 E N 2.318 122.485 120.200 -0.055 0.000 2.333 146 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 146 E C 0.888 177.465 176.600 -0.039 0.000 1.010 146 E CA 1.603 57.976 56.400 -0.045 0.000 0.841 146 E CB -0.145 29.536 29.700 -0.031 0.000 0.757 146 E HN 0.529 nan 8.360 nan 0.000 0.508 147 K N -0.704 119.674 120.400 -0.037 0.000 2.372 147 K HA 0.466 4.786 4.320 -0.000 0.000 0.200 147 K C 1.269 177.848 176.600 -0.034 0.000 1.022 147 K CA 0.547 56.816 56.287 -0.029 0.000 1.125 147 K CB 0.700 33.188 32.500 -0.020 0.000 0.855 147 K HN 0.095 nan 8.250 nan 0.000 0.524 148 A N 1.879 124.667 122.820 -0.052 0.000 1.997 148 A HA 0.035 4.355 4.320 -0.000 0.000 0.198 148 A C 1.579 179.116 177.584 -0.077 0.000 1.449 148 A CA 0.056 52.056 52.037 -0.063 0.000 0.908 148 A CB -0.111 18.842 19.000 -0.079 0.000 0.984 148 A HN 0.321 nan 8.150 nan 0.000 0.487 149 K N -0.201 120.142 120.400 -0.096 0.000 2.442 149 K HA -0.117 4.203 4.320 -0.000 0.000 0.200 149 K C 0.579 177.148 176.600 -0.052 0.000 1.045 149 K CA 1.521 57.750 56.287 -0.096 0.000 0.937 149 K CB -0.230 32.211 32.500 -0.097 0.000 0.757 149 K HN 0.120 nan 8.250 nan 0.000 0.474 150 K N 1.979 122.355 120.400 -0.040 0.000 2.526 150 K HA 0.202 4.522 4.320 -0.000 0.000 0.214 150 K C -1.262 175.325 176.600 -0.021 0.000 1.088 150 K CA -0.239 56.033 56.287 -0.025 0.000 1.058 150 K CB 0.376 32.864 32.500 -0.021 0.000 1.653 150 K HN 0.249 nan 8.250 nan 0.000 0.521 151 Q N -0.687 119.102 119.800 -0.019 0.000 2.893 151 Q HA 0.263 4.603 4.340 -0.000 0.000 0.331 151 Q C 0.129 176.124 176.000 -0.008 0.000 0.893 151 Q CA -0.659 55.135 55.803 -0.015 0.000 0.783 151 Q CB 1.297 30.022 28.738 -0.021 0.000 1.440 151 Q HN 0.281 nan 8.270 nan 0.000 0.508 152 S N 0.122 115.819 115.700 -0.006 0.000 2.341 152 S HA -0.114 4.356 4.470 -0.000 0.000 0.216 152 S C 1.795 176.398 174.600 0.004 0.000 1.034 152 S CA 1.546 59.746 58.200 -0.001 0.000 0.964 152 S CB -0.108 63.092 63.200 -0.001 0.000 0.882 152 S HN 0.624 nan 8.310 nan 0.000 0.469 153 R N 1.750 122.252 120.500 0.003 0.000 2.096 153 R HA -0.087 4.253 4.340 -0.000 0.000 0.240 153 R C 2.169 178.484 176.300 0.025 0.000 1.139 153 R CA 2.067 58.174 56.100 0.012 0.000 0.952 153 R CB -1.873 28.430 30.300 0.005 0.000 0.854 153 R HN 0.428 nan 8.270 nan 0.000 0.436 154 V N 1.012 120.937 119.914 0.018 0.000 2.277 154 V HA -0.381 3.739 4.120 -0.000 0.000 0.253 154 V C 2.438 178.573 176.094 0.068 0.000 1.067 154 V CA 2.435 64.757 62.300 0.037 0.000 1.047 154 V CB -1.011 30.806 31.823 -0.010 0.000 0.649 154 V HN 0.675 nan 8.190 nan 0.000 0.447 155 K N 1.866 122.289 120.400 0.039 0.000 2.067 155 K HA 0.218 4.538 4.320 -0.000 0.000 0.203 155 K C 2.338 178.952 176.600 0.024 0.000 1.048 155 K CA 1.277 57.586 56.287 0.036 0.000 0.954 155 K CB -0.789 31.722 32.500 0.019 0.000 0.737 155 K HN 0.437 nan 8.250 nan 0.000 0.444 156 A N 1.895 124.727 122.820 0.019 0.000 1.958 156 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 156 A C 2.483 180.073 177.584 0.010 0.000 1.178 156 A CA 2.234 54.279 52.037 0.013 0.000 0.642 156 A CB -0.927 18.082 19.000 0.015 0.000 0.816 156 A HN 0.559 nan 8.150 nan 0.000 0.453 157 A N -0.417 122.416 122.820 0.021 0.000 1.832 157 A HA 0.050 4.370 4.320 -0.000 0.000 0.214 157 A C 2.021 179.583 177.584 -0.037 0.000 1.204 157 A CA 1.325 53.366 52.037 0.006 0.000 0.606 157 A CB -0.753 18.273 19.000 0.042 0.000 0.849 157 A HN 0.462 nan 8.150 nan 0.000 0.445 158 L N 0.056 121.272 121.223 -0.011 0.000 2.450 158 L HA -0.232 4.108 4.340 -0.000 0.000 0.225 158 L C 2.390 179.222 176.870 -0.064 0.000 1.145 158 L CA 1.464 56.271 54.840 -0.056 0.000 0.801 158 L CB -0.454 41.615 42.059 0.016 0.000 0.924 158 L HN 0.646 nan 8.230 nan 0.000 0.447 159 E N 0.967 121.143 120.200 -0.039 0.000 1.998 159 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 159 E C 1.959 178.528 176.600 -0.052 0.000 1.003 159 E CA 1.281 57.660 56.400 -0.036 0.000 0.829 159 E CB -0.053 29.636 29.700 -0.018 0.000 0.777 159 E HN 0.410 nan 8.360 nan 0.000 0.460 160 L N -0.129 121.065 121.223 -0.050 0.000 2.642 160 L HA 0.057 4.397 4.340 -0.000 0.000 0.236 160 L C 2.068 178.882 176.870 -0.093 0.000 1.169 160 L CA 1.303 56.111 54.840 -0.053 0.000 0.851 160 L CB -2.074 39.968 42.059 -0.029 0.000 0.968 160 L HN 0.133 nan 8.230 nan 0.000 0.453 161 A N 1.460 124.203 122.820 -0.128 0.000 1.908 161 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 161 A C 2.378 179.873 177.584 -0.148 0.000 1.181 161 A CA 1.804 53.731 52.037 -0.184 0.000 0.627 161 A CB -0.406 18.466 19.000 -0.212 0.000 0.818 161 A HN 0.615 nan 8.150 nan 0.000 0.445 162 E N 0.359 120.494 120.200 -0.109 0.000 2.250 162 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 162 E C 1.256 177.817 176.600 -0.066 0.000 0.986 162 E CA 0.835 57.183 56.400 -0.088 0.000 0.849 162 E CB -0.429 29.228 29.700 -0.072 0.000 0.797 162 E HN 0.755 nan 8.360 nan 0.000 0.482 163 Q N 0.578 120.344 119.800 -0.057 0.000 2.387 163 Q HA 0.099 4.439 4.340 -0.000 0.000 0.211 163 Q C 0.197 176.179 176.000 -0.030 0.000 0.952 163 Q CA 0.257 56.039 55.803 -0.035 0.000 0.957 163 Q CB 0.128 28.851 28.738 -0.024 0.000 1.002 163 Q HN -0.059 nan 8.270 nan 0.000 0.502 164 R N 0.469 120.938 120.500 -0.052 0.000 2.707 164 R HA 0.148 4.488 4.340 -0.000 0.000 0.272 164 R C -1.399 174.860 176.300 -0.069 0.000 1.011 164 R CA -0.679 55.393 56.100 -0.046 0.000 0.893 164 R CB 1.210 31.473 30.300 -0.062 0.000 1.233 164 R HN 0.032 nan 8.270 nan 0.000 0.464 165 E N 2.199 122.369 120.200 -0.051 0.000 2.534 165 E HA -0.060 4.290 4.350 -0.000 0.000 0.264 165 E C -0.541 175.991 176.600 -0.112 0.000 0.981 165 E CA 0.386 56.749 56.400 -0.062 0.000 0.948 165 E CB 0.613 30.293 29.700 -0.033 0.000 0.934 165 E HN 0.188 nan 8.360 nan 0.000 0.459 166 K N 4.189 124.518 120.400 -0.120 0.000 2.098 166 K HA 0.308 4.628 4.320 -0.000 0.000 0.257 166 K C -1.753 174.716 176.600 -0.218 0.000 0.999 166 K CA -1.523 54.661 56.287 -0.173 0.000 0.924 166 K CB 0.521 32.931 32.500 -0.151 0.000 1.028 166 K HN 0.558 nan 8.250 nan 0.000 0.466 167 P HA 0.239 nan 4.420 nan 0.000 0.339 167 P C 0.054 177.103 177.300 -0.418 0.000 1.376 167 P CA 0.362 63.132 63.100 -0.549 0.000 0.797 167 P CB 0.484 31.710 31.700 -0.790 0.000 1.872 168 T N -6.586 107.639 114.554 -0.548 0.000 3.351 168 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 168 T C 0.559 175.188 174.700 -0.118 0.000 0.841 168 T CA -0.103 61.878 62.100 -0.198 0.000 0.827 168 T CB -0.889 68.001 68.868 0.035 0.000 1.230 168 T HN 0.587 nan 8.240 nan 0.000 0.696 169 W N 3.749 124.941 121.300 -0.180 0.000 3.067 169 W HA 0.771 5.431 4.660 -0.000 0.000 0.417 169 W C -0.544 175.753 176.519 -0.371 0.000 1.029 169 W CA -1.109 56.077 57.345 -0.265 0.000 1.992 169 W CB -0.198 29.070 29.460 -0.320 0.000 1.122 169 W HN 0.294 nan 8.180 nan 0.000 0.681 170 L N -1.790 119.105 121.223 -0.547 0.000 2.582 170 L HA 0.614 4.954 4.340 -0.000 0.000 0.257 170 L C -0.976 175.723 176.870 -0.284 0.000 0.974 170 L CA -1.869 52.723 54.840 -0.413 0.000 0.851 170 L CB 1.586 43.334 42.059 -0.518 0.000 1.424 170 L HN -0.019 nan 8.230 nan 0.000 0.412 171 E N 1.524 121.628 120.200 -0.160 0.000 2.149 171 E HA 0.507 4.857 4.350 -0.000 0.000 0.255 171 E C -1.146 175.395 176.600 -0.098 0.000 0.888 171 E CA -0.797 55.530 56.400 -0.121 0.000 0.742 171 E CB 2.652 32.311 29.700 -0.068 0.000 1.164 171 E HN 0.506 nan 8.360 nan 0.000 0.422 172 V N 3.324 123.152 119.914 -0.142 0.000 2.407 172 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 172 V C -0.755 175.288 176.094 -0.085 0.000 1.037 172 V CA -0.272 61.947 62.300 -0.135 0.000 0.900 172 V CB 1.417 33.083 31.823 -0.263 0.000 0.983 172 V HN 0.651 nan 8.190 nan 0.000 0.459 173 D N 5.412 125.800 120.400 -0.019 0.000 2.453 173 D HA 0.454 5.094 4.640 -0.000 0.000 0.238 173 D C 0.612 176.940 176.300 0.046 0.000 1.088 173 D CA 0.105 54.107 54.000 0.003 0.000 0.854 173 D CB 2.098 42.907 40.800 0.014 0.000 1.076 173 D HN 0.640 nan 8.370 nan 0.000 0.533 174 A N 2.905 125.741 122.820 0.027 0.000 2.066 174 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 174 A C 1.945 179.560 177.584 0.052 0.000 1.157 174 A CA 1.347 53.422 52.037 0.065 0.000 0.670 174 A CB -0.269 18.748 19.000 0.027 0.000 0.804 174 A HN 0.604 nan 8.150 nan 0.000 0.453 175 G N -0.482 108.334 108.800 0.027 0.000 2.509 175 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 175 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 175 G C 1.315 176.228 174.900 0.022 0.000 1.124 175 G CA 0.969 46.080 45.100 0.018 0.000 0.776 175 G HN 0.587 nan 8.290 nan 0.000 0.547 176 K N -0.799 119.622 120.400 0.034 0.000 2.517 176 K HA 0.230 4.550 4.320 -0.000 0.000 0.210 176 K C 0.453 177.076 176.600 0.039 0.000 1.166 176 K CA -0.447 55.857 56.287 0.028 0.000 1.030 176 K CB 0.692 33.207 32.500 0.025 0.000 0.974 176 K HN 0.014 nan 8.250 nan 0.000 0.585 177 M N 0.794 120.442 119.600 0.079 0.000 2.461 177 M HA -0.190 4.290 4.480 -0.000 0.000 0.203 177 M C -0.701 175.688 176.300 0.148 0.000 0.428 177 M CA 1.280 56.645 55.300 0.108 0.000 0.509 177 M CB -2.685 29.885 32.600 -0.049 0.000 1.851 177 M HN 0.229 nan 8.290 nan 0.000 0.834 178 E N -0.701 119.613 120.200 0.189 0.000 2.249 178 E HA 0.803 5.153 4.350 -0.000 0.000 0.263 178 E C 0.769 177.502 176.600 0.222 0.000 0.950 178 E CA -0.330 56.176 56.400 0.175 0.000 0.827 178 E CB 1.972 31.725 29.700 0.089 0.000 1.220 178 E HN 0.396 nan 8.360 nan 0.000 0.411 179 G N 0.979 109.890 108.800 0.184 0.000 2.738 179 G HA2 0.234 4.194 3.960 -0.000 0.000 0.281 179 G HA3 0.234 4.194 3.960 -0.000 0.000 0.281 179 G C -0.718 174.256 174.900 0.123 0.000 1.527 179 G CA -0.468 44.707 45.100 0.126 0.000 1.132 179 G HN 0.290 nan 8.290 nan 0.000 0.569 180 T N 1.579 116.180 114.554 0.078 0.000 2.884 180 T HA 0.239 4.589 4.350 -0.000 0.000 0.298 180 T C -0.475 174.310 174.700 0.142 0.000 0.998 180 T CA 0.238 62.400 62.100 0.104 0.000 1.124 180 T CB 1.241 70.141 68.868 0.053 0.000 0.931 180 T HN 0.325 nan 8.240 nan 0.000 0.531 181 F N 3.643 123.634 119.950 0.068 0.000 2.344 181 F HA 0.332 4.859 4.527 -0.000 0.000 0.344 181 F C 1.289 177.169 175.800 0.132 0.000 1.140 181 F CA -0.921 57.151 58.000 0.120 0.000 1.256 181 F CB -0.158 38.933 39.000 0.153 0.000 1.573 181 F HN 0.547 nan 8.300 nan 0.000 0.547 182 K N 1.864 122.245 120.400 -0.032 0.000 1.986 182 K HA -0.228 4.092 4.320 -0.000 0.000 0.230 182 K C 0.317 176.945 176.600 0.047 0.000 1.048 182 K CA 2.143 58.432 56.287 0.003 0.000 1.008 182 K CB -0.070 32.407 32.500 -0.039 0.000 0.737 182 K HN 0.501 nan 8.250 nan 0.000 0.447 183 R N -0.533 119.948 120.500 -0.032 0.000 2.870 183 R HA 0.344 4.684 4.340 -0.000 0.000 0.262 183 R C -1.219 175.040 176.300 -0.068 0.000 1.112 183 R CA -1.088 55.036 56.100 0.039 0.000 0.976 183 R CB 0.214 30.543 30.300 0.048 0.000 1.261 183 R HN -0.250 nan 8.270 nan 0.000 0.453 184 K N 2.023 122.428 120.400 0.009 0.000 2.485 184 K HA 0.140 4.460 4.320 -0.000 0.000 0.277 184 K C -1.971 174.364 176.600 -0.442 0.000 0.990 184 K CA -1.223 54.994 56.287 -0.116 0.000 0.994 184 K CB 0.200 32.672 32.500 -0.047 0.000 0.906 184 K HN 0.550 nan 8.250 nan 0.000 0.488 185 P HA 0.043 nan 4.420 nan 0.000 0.273 185 P C 0.031 176.972 177.300 -0.599 0.000 1.319 185 P CA -0.143 62.107 63.100 -1.416 0.000 0.885 185 P CB 0.514 30.920 31.700 -2.156 0.000 1.015 186 E N 2.920 122.932 120.200 -0.312 0.000 2.436 186 E HA -0.104 4.246 4.350 -0.000 0.000 0.262 186 E C 1.464 177.987 176.600 -0.129 0.000 1.063 186 E CA 0.155 56.465 56.400 -0.151 0.000 0.944 186 E CB 0.693 30.359 29.700 -0.056 0.000 0.950 186 E HN 0.302 nan 8.360 nan 0.000 0.444 187 R N 2.252 122.703 120.500 -0.082 0.000 2.122 187 R HA -0.252 4.088 4.340 -0.000 0.000 0.236 187 R C 2.215 178.502 176.300 -0.022 0.000 1.129 187 R CA 2.912 58.981 56.100 -0.052 0.000 0.925 187 R CB -0.852 29.428 30.300 -0.033 0.000 0.850 187 R HN 0.676 nan 8.270 nan 0.000 0.431 188 S N 1.031 116.727 115.700 -0.007 0.000 2.427 188 S HA -0.261 4.209 4.470 -0.000 0.000 0.231 188 S C 1.330 175.956 174.600 0.043 0.000 1.045 188 S CA 1.682 59.892 58.200 0.016 0.000 1.154 188 S CB -1.353 61.857 63.200 0.017 0.000 1.093 188 S HN 0.688 nan 8.310 nan 0.000 0.422 189 D N 0.853 121.293 120.400 0.067 0.000 2.370 189 D HA 0.170 4.810 4.640 -0.000 0.000 0.256 189 D C 0.952 177.375 176.300 0.205 0.000 1.197 189 D CA 0.275 54.363 54.000 0.147 0.000 0.922 189 D CB -0.124 40.808 40.800 0.220 0.000 0.911 189 D HN 0.509 nan 8.370 nan 0.000 0.517 190 L N -0.806 120.474 121.223 0.094 0.000 3.048 190 L HA 0.090 4.430 4.340 -0.000 0.000 0.278 190 L C 0.524 177.440 176.870 0.077 0.000 1.057 190 L CA 0.079 54.968 54.840 0.082 0.000 1.073 190 L CB 0.127 42.141 42.059 -0.075 0.000 1.802 190 L HN 0.092 nan 8.230 nan 0.000 0.562 191 S N 0.845 116.575 115.700 0.050 0.000 2.658 191 S HA 0.570 5.040 4.470 -0.000 0.000 0.249 191 S C 0.231 174.872 174.600 0.069 0.000 1.363 191 S CA 0.079 58.309 58.200 0.049 0.000 0.964 191 S CB 1.182 64.399 63.200 0.028 0.000 0.973 191 S HN 0.543 nan 8.310 nan 0.000 0.588 192 A N -0.486 122.371 122.820 0.061 0.000 3.828 192 A HA 0.408 4.728 4.320 -0.000 0.000 0.260 192 A C -1.036 176.579 177.584 0.052 0.000 0.983 192 A CA -0.284 51.793 52.037 0.067 0.000 0.549 192 A CB -0.661 18.399 19.000 0.100 0.000 1.718 192 A HN 0.623 nan 8.150 nan 0.000 0.841 193 D N 1.207 121.639 120.400 0.053 0.000 2.494 193 D HA 0.139 4.779 4.640 -0.000 0.000 0.249 193 D C 0.007 176.331 176.300 0.041 0.000 1.223 193 D CA 0.634 54.657 54.000 0.038 0.000 0.865 193 D CB -0.238 40.579 40.800 0.030 0.000 0.974 193 D HN 0.438 nan 8.370 nan 0.000 0.491 194 I N 0.181 120.781 120.570 0.050 0.000 2.312 194 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 194 I C -0.511 175.641 176.117 0.057 0.000 1.008 194 I CA -0.573 60.759 61.300 0.053 0.000 1.226 194 I CB 0.448 38.487 38.000 0.065 0.000 1.371 194 I HN -0.283 nan 8.210 nan 0.000 0.468 195 N N 6.976 125.721 118.700 0.075 0.000 2.767 195 N HA 0.059 4.799 4.740 -0.000 0.000 0.238 195 N C 1.054 176.675 175.510 0.185 0.000 1.083 195 N CA -0.307 52.831 53.050 0.146 0.000 0.964 195 N CB 0.715 39.315 38.487 0.188 0.000 1.252 195 N HN 0.720 nan 8.380 nan 0.000 0.512 196 E N 2.126 122.425 120.200 0.165 0.000 2.047 196 E HA -0.300 4.050 4.350 -0.000 0.000 0.191 196 E C 1.548 178.253 176.600 0.174 0.000 0.987 196 E CA 1.099 57.581 56.400 0.137 0.000 0.799 196 E CB -0.385 29.375 29.700 0.100 0.000 0.752 196 E HN 0.644 nan 8.360 nan 0.000 0.449 197 H N 2.065 121.149 119.070 0.022 0.000 2.472 197 H HA -0.160 4.396 4.556 -0.000 0.000 0.296 197 H C 1.951 177.291 175.328 0.020 0.000 1.120 197 H CA 1.614 57.679 56.048 0.028 0.000 1.250 197 H CB -0.845 28.929 29.762 0.021 0.000 1.366 197 H HN 0.286 nan 8.280 nan 0.000 0.524 198 L N 0.404 121.358 121.223 -0.447 0.000 2.046 198 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 198 L C 2.904 179.642 176.870 -0.221 0.000 1.077 198 L CA 1.666 56.241 54.840 -0.442 0.000 0.747 198 L CB -0.446 41.456 42.059 -0.262 0.000 0.896 198 L HN 0.343 nan 8.230 nan 0.000 0.432 199 I N -1.675 118.808 120.570 -0.146 0.000 2.252 199 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 199 I C 2.415 178.412 176.117 -0.201 0.000 1.102 199 I CA 1.489 62.660 61.300 -0.215 0.000 1.385 199 I CB -1.205 36.695 38.000 -0.167 0.000 1.064 199 I HN 0.041 nan 8.210 nan 0.000 0.414 200 V N -0.477 119.446 119.914 0.014 0.000 2.688 200 V HA -0.207 3.913 4.120 -0.000 0.000 0.256 200 V C 2.035 178.200 176.094 0.118 0.000 1.084 200 V CA 2.070 64.517 62.300 0.244 0.000 1.103 200 V CB -1.305 30.680 31.823 0.269 0.000 0.688 200 V HN 0.637 nan 8.190 nan 0.000 0.480 201 E N 0.311 120.504 120.200 -0.010 0.000 2.102 201 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 201 E C 2.031 178.616 176.600 -0.025 0.000 0.971 201 E CA 0.965 57.356 56.400 -0.016 0.000 0.821 201 E CB -0.198 29.458 29.700 -0.074 0.000 0.777 201 E HN 0.553 nan 8.360 nan 0.000 0.460 202 L N 0.550 121.720 121.223 -0.089 0.000 2.042 202 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 202 L C 1.349 178.233 176.870 0.024 0.000 1.076 202 L CA 1.788 56.592 54.840 -0.060 0.000 0.749 202 L CB -0.583 41.366 42.059 -0.182 0.000 0.893 202 L HN 0.172 nan 8.230 nan 0.000 0.432 203 Y N -0.409 119.742 120.300 -0.249 0.000 2.706 203 Y HA 0.088 4.638 4.550 -0.000 0.000 0.362 203 Y C 0.858 176.621 175.900 -0.228 0.000 1.107 203 Y CA -0.235 57.619 58.100 -0.409 0.000 1.477 203 Y CB -0.119 37.664 38.460 -1.129 0.000 1.326 203 Y HN 0.281 nan 8.280 nan 0.000 0.499 204 S N -1.065 114.670 115.700 0.059 0.000 3.067 204 S HA 0.096 4.566 4.470 -0.000 0.000 0.253 204 S C 0.064 174.690 174.600 0.045 0.000 0.942 204 S CA -0.520 57.718 58.200 0.063 0.000 1.197 204 S CB 0.619 63.870 63.200 0.084 0.000 1.143 204 S HN 0.294 nan 8.310 nan 0.000 0.638 205 K N 0.000 120.428 120.400 0.047 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.307 56.287 0.033 0.000 0.838 205 K CB 0.000 32.531 32.500 0.051 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543