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 3i1q_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 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 R N 0.174 120.709 120.500 0.057 0.000 2.505 2 R HA -0.066 4.274 4.340 -0.000 0.000 0.274 2 R C 0.818 177.174 176.300 0.094 0.000 0.955 2 R CA 0.840 56.988 56.100 0.079 0.000 1.109 2 R CB -0.627 29.706 30.300 0.056 0.000 0.890 2 R HN 0.864 nan 8.270 nan 0.000 0.415 3 Y N 3.581 123.889 120.300 0.015 0.000 2.181 3 Y HA -0.234 4.315 4.550 -0.000 0.000 0.288 3 Y C 1.351 177.256 175.900 0.010 0.000 1.146 3 Y CA 1.508 59.613 58.100 0.009 0.000 1.164 3 Y CB 0.059 38.521 38.460 0.004 0.000 0.982 3 Y HN 0.496 nan 8.280 nan 0.000 0.515 4 L N -0.549 120.530 121.223 -0.239 0.000 4.739 4 L HA -0.250 4.090 4.340 -0.000 0.000 0.437 4 L C 1.143 177.709 176.870 -0.506 0.000 1.117 4 L CA 1.019 55.691 54.840 -0.279 0.000 0.970 4 L CB -2.131 39.827 42.059 -0.168 0.000 1.965 4 L HN 0.546 nan 8.230 nan 0.000 0.872 5 G N -1.066 106.991 108.800 -1.238 0.000 2.546 5 G HA2 0.520 4.480 3.960 -0.000 0.000 0.239 5 G HA3 0.520 4.480 3.960 -0.000 0.000 0.239 5 G C -2.269 172.502 174.900 -0.216 0.000 1.476 5 G CA -0.243 44.326 45.100 -0.885 0.000 1.064 5 G HN 0.247 nan 8.290 nan 0.000 0.561 6 P HA 0.256 nan 4.420 nan 0.000 0.292 6 P C 0.359 177.785 177.300 0.211 0.000 1.326 6 P CA -0.474 62.691 63.100 0.108 0.000 0.787 6 P CB 1.371 33.119 31.700 0.081 0.000 0.903 7 K N 3.292 123.787 120.400 0.158 0.000 2.147 7 K HA -0.063 4.256 4.320 -0.000 0.000 0.205 7 K C 1.180 177.818 176.600 0.064 0.000 1.049 7 K CA 0.998 57.364 56.287 0.132 0.000 0.936 7 K CB -0.416 32.137 32.500 0.089 0.000 0.722 7 K HN 0.229 nan 8.250 nan 0.000 0.446 8 L N 1.970 123.223 121.223 0.049 0.000 2.068 8 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 8 L C 2.724 179.607 176.870 0.022 0.000 1.076 8 L CA 1.630 56.483 54.840 0.022 0.000 0.753 8 L CB -1.095 40.973 42.059 0.015 0.000 0.910 8 L HN 0.364 nan 8.230 nan 0.000 0.439 9 K N 0.632 121.057 120.400 0.041 0.000 2.032 9 K HA -0.266 4.053 4.320 -0.000 0.000 0.218 9 K C 2.240 178.853 176.600 0.022 0.000 1.054 9 K CA 1.879 58.190 56.287 0.040 0.000 0.941 9 K CB -0.370 32.171 32.500 0.068 0.000 0.720 9 K HN 0.187 nan 8.250 nan 0.000 0.449 10 L N 0.635 121.868 121.223 0.016 0.000 1.970 10 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 10 L C 2.626 179.467 176.870 -0.047 0.000 1.071 10 L CA 1.904 56.714 54.840 -0.050 0.000 0.751 10 L CB -0.608 41.359 42.059 -0.153 0.000 0.889 10 L HN 0.418 nan 8.230 nan 0.000 0.432 11 S N -0.615 115.064 115.700 -0.036 0.000 2.372 11 S HA -0.282 4.188 4.470 -0.000 0.000 0.227 11 S C 1.992 176.577 174.600 -0.024 0.000 1.044 11 S CA 1.685 59.866 58.200 -0.032 0.000 1.050 11 S CB -0.191 62.995 63.200 -0.023 0.000 0.901 11 S HN 0.367 nan 8.310 nan 0.000 0.447 12 R N 0.186 120.677 120.500 -0.015 0.000 2.103 12 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 12 R C 2.578 178.871 176.300 -0.012 0.000 1.132 12 R CA 1.903 57.997 56.100 -0.010 0.000 0.925 12 R CB -0.546 29.753 30.300 -0.003 0.000 0.842 12 R HN 0.287 nan 8.270 nan 0.000 0.430 13 R N 1.412 121.905 120.500 -0.012 0.000 2.117 13 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 13 R C 1.870 178.157 176.300 -0.022 0.000 1.143 13 R CA 1.742 57.834 56.100 -0.013 0.000 0.968 13 R CB -0.304 29.987 30.300 -0.014 0.000 0.863 13 R HN 0.212 nan 8.270 nan 0.000 0.444 14 E N -0.952 119.229 120.200 -0.032 0.000 2.204 14 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 14 E C 1.144 177.730 176.600 -0.025 0.000 0.989 14 E CA 1.304 57.682 56.400 -0.037 0.000 0.824 14 E CB -0.179 29.492 29.700 -0.047 0.000 0.756 14 E HN 0.617 nan 8.360 nan 0.000 0.477 15 G N 0.089 108.879 108.800 -0.017 0.000 2.138 15 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.193 15 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.193 15 G C 0.167 175.064 174.900 -0.004 0.000 0.998 15 G CA 0.211 45.305 45.100 -0.010 0.000 0.668 15 G HN 0.212 nan 8.290 nan 0.000 0.516 16 T N -0.358 114.193 114.554 -0.004 0.000 3.033 16 T HA 0.357 4.707 4.350 -0.000 0.000 0.362 16 T C -1.593 173.111 174.700 0.007 0.000 1.723 16 T CA -0.264 61.840 62.100 0.007 0.000 1.110 16 T CB 1.917 70.799 68.868 0.023 0.000 1.515 16 T HN 0.327 nan 8.240 nan 0.000 0.484 17 D N 1.568 121.967 120.400 -0.001 0.000 2.417 17 D HA 0.181 4.820 4.640 -0.000 0.000 0.250 17 D C 0.611 176.952 176.300 0.068 0.000 1.166 17 D CA -0.146 53.842 54.000 -0.021 0.000 0.881 17 D CB 0.632 41.364 40.800 -0.114 0.000 1.164 17 D HN 0.429 nan 8.370 nan 0.000 0.467 18 L N 3.903 125.163 121.223 0.062 0.000 2.685 18 L HA 0.246 4.586 4.340 -0.000 0.000 0.233 18 L C 0.113 177.119 176.870 0.226 0.000 1.173 18 L CA -0.468 54.441 54.840 0.115 0.000 0.961 18 L CB -0.554 41.499 42.059 -0.011 0.000 1.217 18 L HN 0.417 nan 8.230 nan 0.000 0.478 19 F N -0.579 119.309 119.950 -0.102 0.000 2.905 19 F HA -0.267 4.260 4.527 -0.000 0.000 0.291 19 F C 0.939 176.657 175.800 -0.136 0.000 1.002 19 F CA 0.329 58.266 58.000 -0.106 0.000 0.978 19 F CB -1.763 37.138 39.000 -0.165 0.000 1.036 19 F HN 0.050 nan 8.300 nan 0.000 0.820 20 L N -0.633 120.601 121.223 0.019 0.000 2.433 20 L HA 0.051 4.391 4.340 -0.000 0.000 0.200 20 L C 2.432 179.313 176.870 0.018 0.000 1.059 20 L CA 0.387 55.230 54.840 0.004 0.000 0.835 20 L CB -0.303 41.754 42.059 -0.002 0.000 1.076 20 L HN 0.174 nan 8.230 nan 0.000 0.481 21 K N 0.497 120.900 120.400 0.004 0.000 2.217 21 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 21 K C 1.354 177.969 176.600 0.025 0.000 1.051 21 K CA 0.858 57.152 56.287 0.011 0.000 0.952 21 K CB 0.169 32.665 32.500 -0.007 0.000 0.736 21 K HN 0.181 nan 8.250 nan 0.000 0.453 22 S N -0.653 115.064 115.700 0.029 0.000 4.135 22 S HA -0.358 4.112 4.470 -0.000 0.000 0.538 22 S C 1.382 176.018 174.600 0.060 0.000 1.060 22 S CA 2.336 60.584 58.200 0.079 0.000 3.492 22 S CB -1.949 61.354 63.200 0.173 0.000 2.226 22 S HN 0.778 nan 8.310 nan 0.000 0.457 23 G N 1.561 110.406 108.800 0.074 0.000 2.651 23 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.387 23 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.387 23 G C 0.970 175.891 174.900 0.035 0.000 1.291 23 G CA 1.904 47.036 45.100 0.053 0.000 0.958 23 G HN 1.249 nan 8.290 nan 0.000 0.549 24 V N 1.819 121.745 119.914 0.021 0.000 2.232 24 V HA -0.017 4.103 4.120 -0.000 0.000 0.241 24 V C 1.852 177.948 176.094 0.002 0.000 1.036 24 V CA 3.413 65.719 62.300 0.010 0.000 0.993 24 V CB -0.860 30.966 31.823 0.005 0.000 0.639 24 V HN 1.087 nan 8.190 nan 0.000 0.459 25 R N -0.841 119.654 120.500 -0.007 0.000 3.055 25 R HA 0.889 5.229 4.340 -0.000 0.000 0.231 25 R C -0.341 175.937 176.300 -0.036 0.000 1.443 25 R CA 0.044 56.131 56.100 -0.022 0.000 1.063 25 R CB 1.307 31.592 30.300 -0.025 0.000 1.514 25 R HN 0.400 nan 8.270 nan 0.000 0.510 26 A N -0.786 121.995 122.820 -0.065 0.000 4.275 26 A HA 0.465 4.785 4.320 -0.000 0.000 0.123 26 A C -1.050 176.460 177.584 -0.123 0.000 1.214 26 A CA -0.372 51.607 52.037 -0.096 0.000 2.194 26 A CB -0.325 18.595 19.000 -0.133 0.000 2.778 26 A HN 0.806 nan 8.150 nan 0.000 1.200 27 I N 1.315 121.765 120.570 -0.199 0.000 7.316 27 I HA -0.310 3.860 4.170 -0.000 0.000 0.126 27 I C 0.434 176.483 176.117 -0.113 0.000 1.806 27 I CA 0.794 61.981 61.300 -0.189 0.000 2.125 27 I CB -2.255 35.651 38.000 -0.156 0.000 3.572 27 I HN 1.035 nan 8.210 nan 0.000 0.196 28 D N 1.687 122.026 120.400 -0.102 0.000 3.488 28 D HA -0.320 4.320 4.640 -0.000 0.000 0.167 28 D C 0.456 176.727 176.300 -0.048 0.000 1.091 28 D CA 1.800 55.762 54.000 -0.062 0.000 0.905 28 D CB -0.884 39.887 40.800 -0.049 0.000 0.481 28 D HN 0.960 nan 8.370 nan 0.000 0.457 29 T N -3.070 111.462 114.554 -0.036 0.000 0.541 29 T HA -0.053 4.297 4.350 -0.000 0.000 0.774 29 T C -0.063 174.624 174.700 -0.023 0.000 0.992 29 T CA 0.952 63.036 62.100 -0.027 0.000 4.077 29 T CB -0.843 68.007 68.868 -0.030 0.000 2.303 29 T HN 1.188 nan 8.240 nan 0.000 0.398 30 K N -0.912 119.478 120.400 -0.018 0.000 3.451 30 K HA -0.109 4.211 4.320 -0.000 0.000 0.273 30 K C 0.719 177.311 176.600 -0.012 0.000 0.944 30 K CA 1.481 57.760 56.287 -0.014 0.000 0.734 30 K CB -2.054 30.437 32.500 -0.014 0.000 1.437 30 K HN 1.622 nan 8.250 nan 0.000 0.454 31 C N -4.257 115.037 119.300 -0.011 0.000 5.837 31 C HA 0.274 4.734 4.460 -0.000 0.000 0.318 31 C C -0.433 174.553 174.990 -0.007 0.000 1.001 31 C CA 0.058 59.072 59.018 -0.008 0.000 2.281 31 C CB 0.370 28.105 27.740 -0.008 0.000 2.000 31 C HN 0.537 nan 8.230 nan 0.000 0.412 32 K N -0.076 120.318 120.400 -0.009 0.000 3.264 32 K HA -0.067 4.253 4.320 -0.000 0.000 0.263 32 K C -0.464 176.132 176.600 -0.008 0.000 1.310 32 K CA 0.986 57.268 56.287 -0.008 0.000 0.782 32 K CB -2.382 30.114 32.500 -0.006 0.000 1.739 32 K HN 1.141 nan 8.250 nan 0.000 0.537 33 I N 1.439 122.002 120.570 -0.010 0.000 3.247 33 I HA -0.070 4.100 4.170 -0.000 0.000 0.309 33 I C 1.249 177.361 176.117 -0.008 0.000 1.246 33 I CA 1.951 63.244 61.300 -0.011 0.000 1.384 33 I CB 0.092 38.082 38.000 -0.017 0.000 1.401 33 I HN 0.593 nan 8.210 nan 0.000 0.520 34 E N 3.471 123.668 120.200 -0.005 0.000 3.899 34 E HA -0.316 4.034 4.350 -0.000 0.000 0.148 34 E C 0.614 177.216 176.600 0.002 0.000 0.913 34 E CA 1.677 58.076 56.400 -0.002 0.000 2.802 34 E CB -1.521 28.177 29.700 -0.003 0.000 1.466 34 E HN 0.737 nan 8.360 nan 0.000 0.652 35 Q N 0.615 120.415 119.800 0.000 0.000 2.547 35 Q HA 0.381 4.721 4.340 -0.000 0.000 0.217 35 Q C -0.002 175.999 176.000 0.002 0.000 0.978 35 Q CA 0.908 56.712 55.803 0.002 0.000 0.962 35 Q CB 0.221 28.958 28.738 -0.001 0.000 0.990 35 Q HN 0.527 nan 8.270 nan 0.000 0.538 36 A N 0.054 122.876 122.820 0.004 0.000 2.249 36 A HA 0.216 4.536 4.320 -0.000 0.000 0.238 36 A C -2.447 175.142 177.584 0.008 0.000 1.638 36 A CA -0.702 51.337 52.037 0.004 0.000 1.716 36 A CB 0.059 19.055 19.000 -0.007 0.000 0.959 36 A HN -0.008 nan 8.150 nan 0.000 0.901 37 P HA 0.155 nan 4.420 nan 0.000 0.242 37 P C 1.079 178.395 177.300 0.026 0.000 1.198 37 P CA 1.980 65.090 63.100 0.017 0.000 0.756 37 P CB 0.345 32.055 31.700 0.017 0.000 0.911 38 G N -1.259 107.557 108.800 0.026 0.000 2.704 38 G HA2 0.011 3.971 3.960 -0.000 0.000 0.118 38 G HA3 0.011 3.971 3.960 -0.000 0.000 0.118 38 G C -0.194 174.710 174.900 0.007 0.000 1.197 38 G CA -0.115 45.005 45.100 0.032 0.000 1.152 38 G HN -0.012 nan 8.290 nan 0.000 0.571 39 Q N -0.794 119.012 119.800 0.010 0.000 2.391 39 Q HA 0.156 4.496 4.340 -0.000 0.000 0.211 39 Q C 0.242 176.052 176.000 -0.316 0.000 0.908 39 Q CA 0.267 55.994 55.803 -0.127 0.000 0.920 39 Q CB 0.247 28.912 28.738 -0.122 0.000 1.056 39 Q HN 0.617 nan 8.270 nan 0.000 0.523 40 H N -1.480 117.594 119.070 0.006 0.000 2.562 40 H HA 0.204 4.760 4.556 -0.000 0.000 0.249 40 H C 0.975 176.306 175.328 0.005 0.000 1.195 40 H CA 0.280 56.332 56.048 0.006 0.000 0.938 40 H CB 0.932 30.698 29.762 0.007 0.000 1.891 40 H HN 0.285 nan 8.280 nan 0.000 0.595 41 G N 0.822 109.662 108.800 0.065 0.000 2.422 41 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 41 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 41 G C 1.785 176.707 174.900 0.037 0.000 1.146 41 G CA 0.766 45.893 45.100 0.045 0.000 0.769 41 G HN 0.421 nan 8.290 nan 0.000 0.547 42 A N 0.186 123.022 122.820 0.026 0.000 2.131 42 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 42 A C 1.731 179.337 177.584 0.036 0.000 1.158 42 A CA 0.368 52.418 52.037 0.022 0.000 0.665 42 A CB -0.220 18.786 19.000 0.009 0.000 0.795 42 A HN 0.238 nan 8.150 nan 0.000 0.460 43 R N 0.054 120.591 120.500 0.061 0.000 2.817 43 R HA 0.028 4.368 4.340 -0.000 0.000 0.264 43 R C 0.111 176.434 176.300 0.037 0.000 1.009 43 R CA 0.223 56.361 56.100 0.062 0.000 1.133 43 R CB 0.173 30.523 30.300 0.084 0.000 1.013 43 R HN 0.292 nan 8.270 nan 0.000 0.453 44 K N 3.453 123.871 120.400 0.029 0.000 2.291 44 K HA 0.224 4.544 4.320 -0.000 0.000 0.242 44 K C -2.107 174.503 176.600 0.016 0.000 1.098 44 K CA -1.610 54.689 56.287 0.020 0.000 1.036 44 K CB 0.483 32.993 32.500 0.017 0.000 1.655 44 K HN 0.186 nan 8.250 nan 0.000 0.432 45 P HA 0.049 nan 4.420 nan 0.000 0.264 45 P C -1.035 176.271 177.300 0.010 0.000 1.537 45 P CA -0.052 63.055 63.100 0.012 0.000 1.189 45 P CB 0.053 31.760 31.700 0.012 0.000 1.687 46 R N 3.390 123.896 120.500 0.010 0.000 3.247 46 R HA 0.171 4.511 4.340 -0.000 0.000 0.212 46 R C 0.699 177.007 176.300 0.013 0.000 1.604 46 R CA -0.350 55.757 56.100 0.011 0.000 1.279 46 R CB -0.652 29.654 30.300 0.010 0.000 1.277 46 R HN 0.493 nan 8.270 nan 0.000 0.669 47 L N -1.074 120.157 121.223 0.013 0.000 2.395 47 L HA 0.400 4.740 4.340 -0.000 0.000 0.269 47 L C 0.837 177.722 176.870 0.024 0.000 1.133 47 L CA -0.769 54.082 54.840 0.018 0.000 0.812 47 L CB 1.128 43.194 42.059 0.011 0.000 1.125 47 L HN 0.327 nan 8.230 nan 0.000 0.452 48 S N 0.757 116.482 115.700 0.042 0.000 2.618 48 S HA -0.043 4.427 4.470 -0.000 0.000 0.254 48 S C 0.806 175.437 174.600 0.051 0.000 1.284 48 S CA 0.417 58.649 58.200 0.054 0.000 0.975 48 S CB 0.518 63.767 63.200 0.082 0.000 1.022 48 S HN 0.929 nan 8.310 nan 0.000 0.571 49 D N -0.733 119.707 120.400 0.066 0.000 2.110 49 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 49 D C 1.901 178.244 176.300 0.071 0.000 0.975 49 D CA 1.366 55.400 54.000 0.057 0.000 0.839 49 D CB -0.558 40.278 40.800 0.061 0.000 0.996 49 D HN 0.705 nan 8.370 nan 0.000 0.464 50 Y N 1.453 121.753 120.300 -0.000 0.000 2.151 50 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 50 Y C 2.078 177.976 175.900 -0.003 0.000 1.166 50 Y CA 2.403 60.503 58.100 0.000 0.000 1.163 50 Y CB -0.710 37.753 38.460 0.005 0.000 0.974 50 Y HN 0.002 nan 8.280 nan 0.000 0.511 51 G N 0.432 109.234 108.800 0.004 0.000 2.679 51 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.217 51 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.217 51 G C 1.801 176.605 174.900 -0.160 0.000 1.267 51 G CA 2.619 47.670 45.100 -0.082 0.000 0.799 51 G HN 0.747 nan 8.290 nan 0.000 0.606 52 V N -0.208 119.650 119.914 -0.093 0.000 2.370 52 V HA -0.305 3.814 4.120 -0.000 0.000 0.252 52 V C 2.491 178.497 176.094 -0.147 0.000 1.068 52 V CA 3.018 65.261 62.300 -0.096 0.000 1.061 52 V CB -0.809 30.979 31.823 -0.060 0.000 0.656 52 V HN 0.549 nan 8.190 nan 0.000 0.455 53 Q N -0.620 119.071 119.800 -0.183 0.000 2.368 53 Q HA -0.119 4.220 4.340 -0.000 0.000 0.210 53 Q C 1.973 177.801 176.000 -0.287 0.000 0.982 53 Q CA 2.094 57.768 55.803 -0.216 0.000 0.884 53 Q CB -0.018 28.610 28.738 -0.183 0.000 0.933 53 Q HN 0.846 nan 8.270 nan 0.000 0.460 54 L N -1.411 119.601 121.223 -0.352 0.000 2.519 54 L HA 0.162 4.502 4.340 -0.000 0.000 0.194 54 L C 2.092 178.856 176.870 -0.178 0.000 1.072 54 L CA 0.101 54.751 54.840 -0.315 0.000 0.845 54 L CB -0.043 41.735 42.059 -0.468 0.000 1.138 54 L HN -0.036 nan 8.230 nan 0.000 0.487 55 R N 0.460 120.868 120.500 -0.154 0.000 2.226 55 R HA -0.248 4.092 4.340 -0.000 0.000 0.246 55 R C 1.878 178.127 176.300 -0.086 0.000 1.161 55 R CA 1.664 57.705 56.100 -0.099 0.000 0.997 55 R CB -0.236 30.018 30.300 -0.076 0.000 0.870 55 R HN 0.454 nan 8.270 nan 0.000 0.465 56 E N 0.163 120.305 120.200 -0.097 0.000 2.033 56 E HA -0.151 4.199 4.350 -0.000 0.000 0.189 56 E C 1.611 178.174 176.600 -0.061 0.000 0.979 56 E CA 1.726 58.080 56.400 -0.076 0.000 0.802 56 E CB -0.086 29.558 29.700 -0.093 0.000 0.763 56 E HN 0.292 nan 8.360 nan 0.000 0.449 57 K N 0.417 120.773 120.400 -0.073 0.000 2.057 57 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 57 K C 2.212 178.785 176.600 -0.045 0.000 1.049 57 K CA 1.848 58.124 56.287 -0.018 0.000 0.931 57 K CB -0.621 31.855 32.500 -0.040 0.000 0.714 57 K HN 0.087 nan 8.250 nan 0.000 0.440 58 Q N 1.148 120.900 119.800 -0.080 0.000 2.181 58 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 58 Q C 2.121 178.034 176.000 -0.144 0.000 0.980 58 Q CA 1.893 57.624 55.803 -0.120 0.000 0.862 58 Q CB -0.163 28.520 28.738 -0.092 0.000 0.905 58 Q HN 0.477 nan 8.270 nan 0.000 0.429 59 K N -0.380 119.960 120.400 -0.099 0.000 2.002 59 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 59 K C 1.827 178.385 176.600 -0.071 0.000 1.048 59 K CA 1.681 57.918 56.287 -0.083 0.000 0.930 59 K CB -0.381 32.087 32.500 -0.053 0.000 0.714 59 K HN 0.220 nan 8.250 nan 0.000 0.438 60 V N 1.997 121.896 119.914 -0.025 0.000 2.370 60 V HA -0.274 3.846 4.120 -0.000 0.000 0.252 60 V C 2.689 178.799 176.094 0.027 0.000 1.068 60 V CA 2.182 64.530 62.300 0.081 0.000 1.061 60 V CB -0.655 31.280 31.823 0.187 0.000 0.656 60 V HN 0.373 nan 8.190 nan 0.000 0.455 61 R N -0.461 119.865 120.500 -0.290 0.000 2.073 61 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 61 R C 2.628 178.830 176.300 -0.164 0.000 1.134 61 R CA 1.344 57.179 56.100 -0.441 0.000 0.952 61 R CB -0.301 29.607 30.300 -0.652 0.000 0.850 61 R HN 0.406 nan 8.270 nan 0.000 0.433 62 R N 0.829 121.230 120.500 -0.165 0.000 2.066 62 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 62 R C 2.214 178.438 176.300 -0.127 0.000 1.131 62 R CA 1.024 57.027 56.100 -0.161 0.000 0.955 62 R CB -1.100 29.083 30.300 -0.195 0.000 0.851 62 R HN 0.330 nan 8.270 nan 0.000 0.432 63 I N 0.098 120.585 120.570 -0.138 0.000 2.657 63 I HA -0.273 3.896 4.170 -0.000 0.000 0.261 63 I C 0.823 176.691 176.117 -0.415 0.000 1.212 63 I CA 1.516 62.658 61.300 -0.263 0.000 1.453 63 I CB 0.097 37.911 38.000 -0.309 0.000 1.092 63 I HN 0.082 nan 8.210 nan 0.000 0.452 64 Y N 0.106 120.355 120.300 -0.085 0.000 2.483 64 Y HA 0.324 4.874 4.550 -0.000 0.000 0.258 64 Y C 1.619 177.506 175.900 -0.023 0.000 1.083 64 Y CA 0.513 58.585 58.100 -0.047 0.000 1.283 64 Y CB 0.597 39.050 38.460 -0.012 0.000 1.178 64 Y HN 0.178 nan 8.280 nan 0.000 0.515 65 G N 1.032 109.881 108.800 0.080 0.000 2.171 65 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.238 65 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.238 65 G C -0.630 174.322 174.900 0.087 0.000 1.039 65 G CA 0.139 45.273 45.100 0.057 0.000 0.759 65 G HN 0.098 nan 8.290 nan 0.000 0.501 66 V N 1.774 121.732 119.914 0.073 0.000 2.328 66 V HA 0.506 4.626 4.120 -0.000 0.000 0.278 66 V C 1.132 177.245 176.094 0.031 0.000 1.021 66 V CA -0.761 61.611 62.300 0.120 0.000 0.838 66 V CB 1.303 33.303 31.823 0.294 0.000 0.999 66 V HN 0.385 nan 8.190 nan 0.000 0.447 67 L N 2.926 124.190 121.223 0.069 0.000 2.474 67 L HA 0.263 4.603 4.340 -0.000 0.000 0.259 67 L C 1.852 178.783 176.870 0.103 0.000 1.232 67 L CA -0.266 54.605 54.840 0.052 0.000 0.821 67 L CB 0.319 42.416 42.059 0.063 0.000 1.108 67 L HN 0.562 nan 8.230 nan 0.000 0.495 68 E N 0.660 120.915 120.200 0.092 0.000 2.070 68 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 68 E C 2.050 178.739 176.600 0.147 0.000 1.004 68 E CA 1.519 58.009 56.400 0.150 0.000 0.805 68 E CB -0.027 29.729 29.700 0.094 0.000 0.744 68 E HN 0.421 nan 8.360 nan 0.000 0.451 69 R N 0.907 121.451 120.500 0.074 0.000 2.082 69 R HA -0.145 4.194 4.340 -0.000 0.000 0.234 69 R C 2.403 178.711 176.300 0.013 0.000 1.136 69 R CA 2.123 58.239 56.100 0.027 0.000 0.935 69 R CB -0.618 29.684 30.300 0.004 0.000 0.842 69 R HN 0.170 nan 8.270 nan 0.000 0.430 70 Q N -1.174 118.633 119.800 0.012 0.000 2.096 70 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 70 Q C 1.979 177.918 176.000 -0.102 0.000 0.982 70 Q CA 2.044 57.788 55.803 -0.099 0.000 0.850 70 Q CB -0.248 28.464 28.738 -0.042 0.000 0.901 70 Q HN 0.434 nan 8.270 nan 0.000 0.422 71 F N 0.415 120.368 119.950 0.005 0.000 2.134 71 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 71 F C 2.190 178.105 175.800 0.192 0.000 1.097 71 F CA 0.868 58.979 58.000 0.185 0.000 1.264 71 F CB 0.145 39.259 39.000 0.191 0.000 1.001 71 F HN 0.031 nan 8.300 nan 0.000 0.479 72 R N 0.871 121.444 120.500 0.122 0.000 2.080 72 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 72 R C 1.809 178.126 176.300 0.028 0.000 1.137 72 R CA 1.894 58.000 56.100 0.011 0.000 0.943 72 R CB -1.751 28.506 30.300 -0.072 0.000 0.846 72 R HN 0.481 nan 8.270 nan 0.000 0.431 73 N N -0.228 118.439 118.700 -0.054 0.000 2.036 73 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 73 N C 1.781 177.271 175.510 -0.034 0.000 1.037 73 N CA 1.479 54.477 53.050 -0.085 0.000 0.855 73 N CB -0.339 38.029 38.487 -0.197 0.000 1.033 73 N HN 0.145 nan 8.380 nan 0.000 0.423 74 Y N 0.524 120.803 120.300 -0.035 0.000 2.102 74 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 74 Y C 2.305 178.136 175.900 -0.114 0.000 1.178 74 Y CA 1.161 59.207 58.100 -0.091 0.000 1.146 74 Y CB -1.188 37.197 38.460 -0.127 0.000 0.968 74 Y HN 0.223 nan 8.280 nan 0.000 0.504 75 Y N 0.991 121.257 120.300 -0.056 0.000 2.049 75 Y HA -0.311 4.239 4.550 -0.000 0.000 0.277 75 Y C 2.399 178.294 175.900 -0.008 0.000 1.143 75 Y CA 2.240 60.309 58.100 -0.052 0.000 1.115 75 Y CB -0.430 38.076 38.460 0.077 0.000 0.975 75 Y HN -0.042 nan 8.280 nan 0.000 0.487 76 K N -0.198 120.259 120.400 0.095 0.000 2.052 76 K HA -0.328 3.991 4.320 -0.000 0.000 0.215 76 K C 2.016 178.549 176.600 -0.111 0.000 1.053 76 K CA 2.175 58.456 56.287 -0.011 0.000 0.934 76 K CB -0.451 32.075 32.500 0.043 0.000 0.717 76 K HN 0.342 nan 8.250 nan 0.000 0.450 77 E N 0.790 120.953 120.200 -0.063 0.000 2.038 77 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 77 E C 1.814 178.351 176.600 -0.104 0.000 1.000 77 E CA 1.643 58.008 56.400 -0.057 0.000 0.803 77 E CB -0.274 29.426 29.700 -0.001 0.000 0.750 77 E HN 0.318 nan 8.360 nan 0.000 0.448 78 A N 0.250 122.986 122.820 -0.139 0.000 2.076 78 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 78 A C 2.284 179.723 177.584 -0.242 0.000 1.160 78 A CA 1.955 53.884 52.037 -0.180 0.000 0.653 78 A CB -0.708 18.173 19.000 -0.199 0.000 0.801 78 A HN 0.373 nan 8.150 nan 0.000 0.455 79 A N -0.867 121.751 122.820 -0.337 0.000 1.975 79 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 79 A C 2.197 179.682 177.584 -0.165 0.000 1.170 79 A CA 1.088 52.932 52.037 -0.322 0.000 0.656 79 A CB -0.343 18.371 19.000 -0.476 0.000 0.821 79 A HN 0.489 nan 8.150 nan 0.000 0.449 80 R N -0.326 120.096 120.500 -0.129 0.000 2.062 80 R HA 0.062 4.402 4.340 -0.000 0.000 0.229 80 R C 0.097 176.357 176.300 -0.067 0.000 1.128 80 R CA 0.421 56.474 56.100 -0.078 0.000 0.960 80 R CB -0.395 29.870 30.300 -0.059 0.000 0.855 80 R HN 0.455 nan 8.270 nan 0.000 0.432 81 L N 2.387 123.567 121.223 -0.072 0.000 2.461 81 L HA 0.055 4.395 4.340 -0.000 0.000 0.272 81 L C 0.598 177.433 176.870 -0.059 0.000 1.197 81 L CA 0.027 54.832 54.840 -0.058 0.000 0.836 81 L CB 0.337 42.362 42.059 -0.057 0.000 1.105 81 L HN 0.143 nan 8.230 nan 0.000 0.477 82 K N 1.385 121.759 120.400 -0.044 0.000 2.336 82 K HA 0.414 4.734 4.320 -0.000 0.000 0.262 82 K C 0.319 176.893 176.600 -0.044 0.000 0.992 82 K CA 0.701 56.965 56.287 -0.040 0.000 0.927 82 K CB 0.489 32.971 32.500 -0.029 0.000 0.956 82 K HN 0.803 nan 8.250 nan 0.000 0.495 83 G N 1.456 110.233 108.800 -0.040 0.000 2.655 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.680 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.680 83 G C -0.966 173.907 174.900 -0.045 0.000 1.302 83 G CA -0.399 44.677 45.100 -0.040 0.000 0.872 83 G HN 0.798 nan 8.290 nan 0.000 0.540 84 N N 0.642 119.317 118.700 -0.041 0.000 2.380 84 N HA 0.188 4.928 4.740 -0.000 0.000 0.292 84 N C 1.913 177.388 175.510 -0.058 0.000 1.302 84 N CA 1.278 54.305 53.050 -0.039 0.000 1.007 84 N CB -0.086 38.384 38.487 -0.029 0.000 1.408 84 N HN 0.649 nan 8.380 nan 0.000 0.487 85 T N 1.827 116.336 114.554 -0.074 0.000 2.736 85 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 85 T C 1.686 176.317 174.700 -0.116 0.000 1.031 85 T CA 1.931 63.956 62.100 -0.124 0.000 1.155 85 T CB -0.544 68.229 68.868 -0.158 0.000 0.849 85 T HN 0.685 nan 8.240 nan 0.000 0.471 86 G N 1.795 110.557 108.800 -0.063 0.000 2.484 86 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 86 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 86 G C 1.351 176.217 174.900 -0.057 0.000 1.219 86 G CA 1.008 46.082 45.100 -0.043 0.000 0.791 86 G HN 0.739 nan 8.290 nan 0.000 0.550 87 E N 1.416 121.586 120.200 -0.050 0.000 2.338 87 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 87 E C 1.809 178.358 176.600 -0.085 0.000 1.007 87 E CA 1.277 57.642 56.400 -0.059 0.000 0.849 87 E CB -0.342 29.330 29.700 -0.047 0.000 0.774 87 E HN 0.553 nan 8.360 nan 0.000 0.506 88 N N 1.255 119.900 118.700 -0.092 0.000 2.424 88 N HA -0.095 4.645 4.740 -0.000 0.000 0.178 88 N C 1.753 177.184 175.510 -0.133 0.000 1.060 88 N CA 0.394 53.380 53.050 -0.106 0.000 0.901 88 N CB -0.224 38.207 38.487 -0.092 0.000 0.979 88 N HN 0.216 nan 8.380 nan 0.000 0.451 89 L N 0.377 121.518 121.223 -0.137 0.000 2.093 89 L HA 0.164 4.504 4.340 -0.000 0.000 0.208 89 L C 1.749 178.495 176.870 -0.206 0.000 1.085 89 L CA 1.296 56.038 54.840 -0.164 0.000 0.755 89 L CB -0.586 41.391 42.059 -0.138 0.000 0.904 89 L HN 0.125 nan 8.230 nan 0.000 0.435 90 L N -0.647 120.481 121.223 -0.159 0.000 2.217 90 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 90 L C 2.580 179.324 176.870 -0.210 0.000 1.107 90 L CA 0.843 55.581 54.840 -0.170 0.000 0.783 90 L CB -0.811 41.202 42.059 -0.076 0.000 0.919 90 L HN 0.362 nan 8.230 nan 0.000 0.442 91 A N 0.095 122.804 122.820 -0.186 0.000 1.832 91 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 91 A C 2.095 179.559 177.584 -0.200 0.000 1.200 91 A CA 1.081 53.011 52.037 -0.177 0.000 0.610 91 A CB -0.693 18.226 19.000 -0.136 0.000 0.842 91 A HN 0.175 nan 8.150 nan 0.000 0.444 92 L N -0.080 121.013 121.223 -0.217 0.000 2.021 92 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 92 L C 2.622 179.213 176.870 -0.464 0.000 1.074 92 L CA 1.690 56.367 54.840 -0.272 0.000 0.760 92 L CB -1.668 40.250 42.059 -0.236 0.000 0.889 92 L HN 0.411 nan 8.230 nan 0.000 0.433 93 L N -0.713 120.154 121.223 -0.592 0.000 1.971 93 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 93 L C 2.439 179.039 176.870 -0.450 0.000 1.072 93 L CA 1.659 56.050 54.840 -0.749 0.000 0.758 93 L CB -0.454 41.031 42.059 -0.956 0.000 0.889 93 L HN 0.241 nan 8.230 nan 0.000 0.433 94 E N -0.115 119.925 120.200 -0.266 0.000 2.472 94 E HA -0.127 4.223 4.350 -0.000 0.000 0.200 94 E C 1.829 178.442 176.600 0.021 0.000 1.046 94 E CA 0.894 57.287 56.400 -0.013 0.000 0.871 94 E CB -0.036 29.636 29.700 -0.047 0.000 0.806 94 E HN 0.430 nan 8.360 nan 0.000 0.533 95 G N -0.227 108.520 108.800 -0.088 0.000 2.603 95 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.214 95 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.214 95 G C 0.337 175.204 174.900 -0.054 0.000 1.140 95 G CA -0.408 44.632 45.100 -0.101 0.000 0.800 95 G HN 0.087 nan 8.290 nan 0.000 0.533 96 R N 0.339 120.816 120.500 -0.039 0.000 2.500 96 R HA 0.013 4.353 4.340 -0.000 0.000 0.281 96 R C 1.352 177.712 176.300 0.099 0.000 0.953 96 R CA -0.253 55.877 56.100 0.049 0.000 1.108 96 R CB 0.589 30.924 30.300 0.059 0.000 0.901 96 R HN 0.263 nan 8.270 nan 0.000 0.410 97 L N 3.961 125.257 121.223 0.122 0.000 2.265 97 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 97 L C 1.687 178.641 176.870 0.140 0.000 1.117 97 L CA 1.664 56.576 54.840 0.120 0.000 0.782 97 L CB -0.248 41.883 42.059 0.121 0.000 0.914 97 L HN 0.760 nan 8.230 nan 0.000 0.441 98 D N -0.728 119.762 120.400 0.151 0.000 2.097 98 D HA -0.294 4.346 4.640 -0.000 0.000 0.195 98 D C 1.668 178.091 176.300 0.205 0.000 0.989 98 D CA 1.770 55.869 54.000 0.165 0.000 0.827 98 D CB -0.578 40.317 40.800 0.158 0.000 0.966 98 D HN 0.542 nan 8.370 nan 0.000 0.456 99 N N 0.860 119.695 118.700 0.224 0.000 2.039 99 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 99 N C 1.407 177.099 175.510 0.302 0.000 1.044 99 N CA 1.660 54.881 53.050 0.286 0.000 0.847 99 N CB -0.068 38.612 38.487 0.322 0.000 1.030 99 N HN -0.060 nan 8.380 nan 0.000 0.422 100 V N 0.699 120.776 119.914 0.272 0.000 3.488 100 V HA -0.023 4.097 4.120 -0.000 0.000 0.286 100 V C 0.889 177.130 176.094 0.246 0.000 1.206 100 V CA 0.476 62.950 62.300 0.289 0.000 1.238 100 V CB -0.419 31.568 31.823 0.272 0.000 1.004 100 V HN 0.292 nan 8.190 nan 0.000 0.445 101 V N -1.655 118.405 119.914 0.245 0.000 3.350 101 V HA 0.037 4.157 4.120 -0.000 0.000 0.246 101 V C 1.569 177.792 176.094 0.215 0.000 1.363 101 V CA 0.354 62.809 62.300 0.259 0.000 1.162 101 V CB 0.031 32.002 31.823 0.246 0.000 0.947 101 V HN 0.577 nan 8.190 nan 0.000 0.454 102 Y N 1.799 122.161 120.300 0.104 0.000 2.263 102 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 102 Y C 1.924 177.831 175.900 0.011 0.000 1.130 102 Y CA 1.371 59.505 58.100 0.056 0.000 1.179 102 Y CB 0.107 38.598 38.460 0.051 0.000 0.998 102 Y HN 0.059 nan 8.280 nan 0.000 0.532 103 R N 0.567 121.109 120.500 0.071 0.000 3.385 103 R HA 0.112 4.452 4.340 -0.000 0.000 0.236 103 R C 0.232 176.432 176.300 -0.167 0.000 1.663 103 R CA 0.609 56.682 56.100 -0.046 0.000 1.444 103 R CB -0.621 29.811 30.300 0.219 0.000 1.218 103 R HN 0.539 nan 8.270 nan 0.000 0.575 104 M N -3.894 115.536 119.600 -0.282 0.000 1.899 104 M HA 0.172 4.652 4.480 -0.000 0.000 0.358 104 M C 0.883 176.778 176.300 -0.675 0.000 0.844 104 M CA 0.648 55.678 55.300 -0.449 0.000 1.164 104 M CB 1.445 33.815 32.600 -0.383 0.000 2.268 104 M HN 0.306 nan 8.290 nan 0.000 0.789 105 G N 0.699 109.200 108.800 -0.499 0.000 2.194 105 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.236 105 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.236 105 G C 0.223 174.981 174.900 -0.237 0.000 0.987 105 G CA -0.026 44.840 45.100 -0.390 0.000 0.635 105 G HN 0.331 nan 8.290 nan 0.000 0.520 106 F N 1.972 121.909 119.950 -0.022 0.000 2.788 106 F HA 0.432 4.959 4.527 -0.000 0.000 0.300 106 F C 1.653 177.473 175.800 0.034 0.000 1.229 106 F CA 0.662 58.666 58.000 0.008 0.000 1.446 106 F CB -0.059 38.951 39.000 0.017 0.000 1.118 106 F HN 0.574 nan 8.300 nan 0.000 0.579 107 G N -1.394 107.500 108.800 0.156 0.000 2.717 107 G HA2 0.515 4.475 3.960 -0.000 0.000 0.300 107 G HA3 0.515 4.475 3.960 -0.000 0.000 0.300 107 G C 0.052 175.050 174.900 0.163 0.000 1.424 107 G CA -0.362 44.835 45.100 0.161 0.000 1.033 107 G HN 0.222 nan 8.290 nan 0.000 0.577 108 A N 1.423 124.332 122.820 0.149 0.000 2.404 108 A HA 0.340 4.660 4.320 -0.000 0.000 0.189 108 A C 1.902 179.661 177.584 0.292 0.000 1.145 108 A CA 2.098 54.237 52.037 0.171 0.000 0.839 108 A CB -1.266 17.806 19.000 0.120 0.000 0.848 108 A HN 1.864 nan 8.150 nan 0.000 0.545 109 T N -1.654 113.021 114.554 0.201 0.000 2.855 109 T HA 0.093 4.443 4.350 -0.000 0.000 0.322 109 T C 1.240 176.037 174.700 0.163 0.000 1.088 109 T CA 0.405 62.593 62.100 0.147 0.000 1.104 109 T CB 0.292 69.206 68.868 0.077 0.000 0.996 109 T HN 0.419 nan 8.240 nan 0.000 0.549 110 R N 1.792 122.288 120.500 -0.007 0.000 2.148 110 R HA -0.014 4.326 4.340 -0.000 0.000 0.227 110 R C 2.422 178.770 176.300 0.080 0.000 1.103 110 R CA 1.153 57.275 56.100 0.035 0.000 0.983 110 R CB -0.671 29.543 30.300 -0.143 0.000 0.874 110 R HN 0.795 nan 8.270 nan 0.000 0.451 111 A N 1.225 124.079 122.820 0.058 0.000 1.837 111 A HA -0.287 4.032 4.320 -0.000 0.000 0.216 111 A C 1.897 179.540 177.584 0.099 0.000 1.210 111 A CA 1.799 53.882 52.037 0.077 0.000 0.632 111 A CB -0.969 18.074 19.000 0.071 0.000 0.843 111 A HN 0.525 nan 8.150 nan 0.000 0.448 112 E N -0.287 119.976 120.200 0.106 0.000 2.197 112 E HA -0.288 4.062 4.350 -0.000 0.000 0.205 112 E C 2.003 178.683 176.600 0.134 0.000 1.029 112 E CA 1.649 58.119 56.400 0.117 0.000 0.828 112 E CB -0.344 29.427 29.700 0.118 0.000 0.737 112 E HN 0.561 nan 8.360 nan 0.000 0.464 113 A N 0.727 123.640 122.820 0.155 0.000 1.940 113 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 113 A C 2.161 179.830 177.584 0.142 0.000 1.176 113 A CA 1.634 53.776 52.037 0.174 0.000 0.631 113 A CB -0.391 18.741 19.000 0.219 0.000 0.814 113 A HN 0.222 nan 8.150 nan 0.000 0.446 114 R N -1.529 119.044 120.500 0.120 0.000 2.066 114 R HA -0.079 4.261 4.340 -0.000 0.000 0.224 114 R C 2.462 178.805 176.300 0.072 0.000 1.122 114 R CA 1.154 57.310 56.100 0.094 0.000 0.974 114 R CB -0.365 29.988 30.300 0.087 0.000 0.871 114 R HN 0.647 nan 8.270 nan 0.000 0.435 115 Q N 1.506 121.358 119.800 0.085 0.000 2.182 115 Q HA -0.227 4.113 4.340 -0.000 0.000 0.213 115 Q C 1.793 177.880 176.000 0.144 0.000 1.000 115 Q CA 1.826 57.690 55.803 0.102 0.000 0.889 115 Q CB -0.490 28.341 28.738 0.155 0.000 0.932 115 Q HN 0.335 nan 8.270 nan 0.000 0.415 116 L N -0.812 120.501 121.223 0.151 0.000 1.933 116 L HA -0.263 4.077 4.340 -0.000 0.000 0.220 116 L C 2.342 179.263 176.870 0.085 0.000 1.078 116 L CA 1.802 56.729 54.840 0.146 0.000 0.773 116 L CB -1.130 40.993 42.059 0.108 0.000 0.890 116 L HN 0.240 nan 8.230 nan 0.000 0.434 117 V N -0.611 119.337 119.914 0.056 0.000 2.257 117 V HA -0.425 3.695 4.120 -0.000 0.000 0.257 117 V C 2.680 178.770 176.094 -0.008 0.000 1.077 117 V CA 2.322 64.640 62.300 0.030 0.000 1.063 117 V CB -1.299 30.550 31.823 0.044 0.000 0.664 117 V HN 0.600 nan 8.190 nan 0.000 0.450 118 S N 0.118 115.776 115.700 -0.070 0.000 2.368 118 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 118 S C 1.493 175.966 174.600 -0.211 0.000 1.044 118 S CA 2.139 60.227 58.200 -0.186 0.000 1.062 118 S CB -0.615 62.379 63.200 -0.343 0.000 0.931 118 S HN 0.854 nan 8.310 nan 0.000 0.440 119 H N 1.618 120.702 119.070 0.024 0.000 2.842 119 H HA 0.316 4.872 4.556 -0.000 0.000 0.312 119 H C 0.374 175.707 175.328 0.009 0.000 1.137 119 H CA 0.046 56.103 56.048 0.016 0.000 1.176 119 H CB -0.321 29.450 29.762 0.015 0.000 1.361 119 H HN 0.413 nan 8.280 nan 0.000 0.557 120 K N -0.322 120.118 120.400 0.067 0.000 3.003 120 K HA -0.249 4.071 4.320 -0.000 0.000 0.257 120 K C 0.331 176.951 176.600 0.034 0.000 0.958 120 K CA 0.490 56.801 56.287 0.039 0.000 0.707 120 K CB -1.451 31.070 32.500 0.036 0.000 1.279 120 K HN 0.497 nan 8.250 nan 0.000 0.479 121 A N 1.130 123.976 122.820 0.044 0.000 3.012 121 A HA 0.371 4.691 4.320 -0.000 0.000 0.295 121 A C 0.259 177.826 177.584 -0.028 0.000 1.338 121 A CA -0.397 51.650 52.037 0.016 0.000 0.981 121 A CB -0.171 18.855 19.000 0.044 0.000 1.091 121 A HN 0.388 nan 8.150 nan 0.000 0.602 122 I N -3.143 117.402 120.570 -0.042 0.000 3.066 122 I HA 0.585 4.755 4.170 -0.000 0.000 0.307 122 I C -1.046 175.018 176.117 -0.089 0.000 1.366 122 I CA -0.978 60.270 61.300 -0.085 0.000 0.972 122 I CB 1.655 39.613 38.000 -0.070 0.000 1.307 122 I HN 0.117 nan 8.210 nan 0.000 0.470 123 M N 2.589 122.118 119.600 -0.118 0.000 2.470 123 M HA 0.562 5.042 4.480 -0.000 0.000 0.285 123 M C 0.081 176.290 176.300 -0.151 0.000 1.213 123 M CA -0.727 54.502 55.300 -0.117 0.000 0.901 123 M CB 2.782 35.330 32.600 -0.088 0.000 1.718 123 M HN 0.556 nan 8.290 nan 0.000 0.469 124 V N -1.068 118.728 119.914 -0.197 0.000 5.806 124 V HA 0.359 4.479 4.120 -0.000 0.000 0.274 124 V C 0.793 176.822 176.094 -0.109 0.000 1.486 124 V CA -0.351 61.813 62.300 -0.226 0.000 0.635 124 V CB -0.134 31.420 31.823 -0.448 0.000 1.369 124 V HN 0.903 nan 8.190 nan 0.000 0.377 125 N N 1.308 119.964 118.700 -0.072 0.000 2.678 125 N HA 0.198 4.938 4.740 -0.000 0.000 0.223 125 N C 0.878 176.382 175.510 -0.010 0.000 1.455 125 N CA 1.173 54.214 53.050 -0.015 0.000 0.907 125 N CB 0.191 38.690 38.487 0.021 0.000 1.239 125 N HN 1.076 nan 8.380 nan 0.000 0.497 126 G N -0.094 108.689 108.800 -0.028 0.000 3.330 126 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.197 126 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.197 126 G C 0.098 174.984 174.900 -0.024 0.000 1.284 126 G CA -0.683 44.406 45.100 -0.019 0.000 0.921 126 G HN 0.312 nan 8.290 nan 0.000 0.466 127 R N 0.718 121.206 120.500 -0.021 0.000 2.459 127 R HA 0.633 4.973 4.340 -0.000 0.000 0.281 127 R C 0.606 176.884 176.300 -0.037 0.000 1.050 127 R CA 0.158 56.250 56.100 -0.014 0.000 1.055 127 R CB 1.811 32.118 30.300 0.013 0.000 1.045 127 R HN 0.564 nan 8.270 nan 0.000 0.495 128 V N 2.569 122.469 119.914 -0.024 0.000 3.096 128 V HA 0.273 4.393 4.120 -0.000 0.000 0.306 128 V C -0.539 175.539 176.094 -0.026 0.000 1.088 128 V CA 0.029 62.310 62.300 -0.031 0.000 1.129 128 V CB 1.051 32.867 31.823 -0.013 0.000 1.014 128 V HN 0.414 nan 8.190 nan 0.000 0.486 129 V N 6.299 126.189 119.914 -0.039 0.000 2.686 129 V HA 0.428 4.547 4.120 -0.000 0.000 0.306 129 V C 0.415 176.517 176.094 0.013 0.000 1.065 129 V CA -0.295 61.998 62.300 -0.013 0.000 0.894 129 V CB 1.565 33.321 31.823 -0.112 0.000 1.004 129 V HN 0.995 nan 8.190 nan 0.000 0.424 130 N N 3.502 122.229 118.700 0.044 0.000 2.571 130 N HA 0.062 4.802 4.740 -0.000 0.000 0.195 130 N C 0.641 176.180 175.510 0.049 0.000 1.040 130 N CA 0.381 53.452 53.050 0.034 0.000 0.890 130 N CB 0.175 38.677 38.487 0.025 0.000 1.233 130 N HN 0.658 nan 8.380 nan 0.000 0.435 131 I N 2.181 122.798 120.570 0.078 0.000 2.769 131 I HA 0.106 4.276 4.170 -0.000 0.000 0.285 131 I C 0.887 177.069 176.117 0.108 0.000 1.173 131 I CA -0.459 60.891 61.300 0.084 0.000 1.389 131 I CB -0.543 37.510 38.000 0.088 0.000 1.404 131 I HN 0.097 nan 8.210 nan 0.000 0.544 132 A N 4.267 127.139 122.820 0.087 0.000 2.958 132 A HA 0.360 4.680 4.320 -0.000 0.000 0.247 132 A C 1.253 178.916 177.584 0.131 0.000 1.679 132 A CA 0.594 52.693 52.037 0.103 0.000 1.345 132 A CB -0.547 18.504 19.000 0.085 0.000 1.013 132 A HN 0.860 nan 8.150 nan 0.000 0.641 133 S N -1.668 114.122 115.700 0.150 0.000 2.631 133 S HA 0.043 4.513 4.470 -0.000 0.000 0.248 133 S C -0.111 174.587 174.600 0.162 0.000 0.949 133 S CA -0.474 57.824 58.200 0.163 0.000 1.470 133 S CB -0.612 62.682 63.200 0.157 0.000 1.248 133 S HN 0.611 nan 8.310 nan 0.000 0.662 134 Y N 3.814 124.136 120.300 0.036 0.000 2.847 134 Y HA 0.034 4.584 4.550 -0.000 0.000 0.370 134 Y C 0.531 176.426 175.900 -0.008 0.000 1.335 134 Y CA 0.556 58.664 58.100 0.013 0.000 1.693 134 Y CB 0.250 38.714 38.460 0.006 0.000 1.209 134 Y HN 0.315 nan 8.280 nan 0.000 0.517 135 Q N 5.264 125.042 119.800 -0.037 0.000 2.283 135 Q HA 0.162 4.502 4.340 -0.000 0.000 0.269 135 Q C -0.951 175.074 176.000 0.040 0.000 1.187 135 Q CA -0.006 55.791 55.803 -0.010 0.000 0.922 135 Q CB -0.034 28.666 28.738 -0.063 0.000 1.323 135 Q HN 0.557 nan 8.270 nan 0.000 0.432 136 V N 4.195 124.109 119.914 -0.000 0.000 2.585 136 V HA 0.147 4.267 4.120 -0.000 0.000 0.296 136 V C 0.372 176.254 176.094 -0.353 0.000 1.035 136 V CA 0.076 62.279 62.300 -0.163 0.000 1.084 136 V CB 0.971 32.537 31.823 -0.429 0.000 0.953 136 V HN 0.783 nan 8.190 nan 0.000 0.483 137 S N 6.237 121.828 115.700 -0.182 0.000 2.664 137 S HA 0.554 5.024 4.470 -0.000 0.000 0.304 137 S C -2.556 172.118 174.600 0.124 0.000 1.099 137 S CA -1.123 57.042 58.200 -0.059 0.000 1.003 137 S CB 1.932 65.159 63.200 0.045 0.000 1.092 137 S HN 0.647 nan 8.310 nan 0.000 0.525 138 P HA 0.196 nan 4.420 nan 0.000 0.265 138 P C -0.436 177.040 177.300 0.293 0.000 1.193 138 P CA 0.439 63.838 63.100 0.499 0.000 0.765 138 P CB 0.084 31.961 31.700 0.295 0.000 0.823 139 N N -0.997 117.873 118.700 0.283 0.000 2.994 139 N HA -0.139 4.601 4.740 -0.000 0.000 0.221 139 N C -0.496 175.114 175.510 0.166 0.000 0.900 139 N CA 1.205 54.360 53.050 0.174 0.000 1.008 139 N CB -1.881 36.677 38.487 0.117 0.000 1.053 139 N HN 0.488 nan 8.380 nan 0.000 0.580 140 D N -0.499 120.030 120.400 0.216 0.000 2.360 140 D HA 0.418 5.058 4.640 -0.000 0.000 0.242 140 D C 0.562 176.941 176.300 0.132 0.000 1.184 140 D CA 0.103 54.186 54.000 0.139 0.000 0.930 140 D CB 0.833 41.688 40.800 0.090 0.000 1.161 140 D HN 0.089 nan 8.370 nan 0.000 0.447 141 V N -0.753 119.201 119.914 0.067 0.000 2.554 141 V HA 0.285 4.405 4.120 -0.000 0.000 0.258 141 V C -0.136 175.967 176.094 0.015 0.000 0.919 141 V CA -1.016 61.320 62.300 0.059 0.000 0.910 141 V CB 0.743 32.592 31.823 0.043 0.000 1.100 141 V HN 0.313 nan 8.190 nan 0.000 0.491 142 V N 4.129 124.061 119.914 0.029 0.000 2.599 142 V HA 0.569 4.689 4.120 -0.000 0.000 0.300 142 V C 0.572 176.625 176.094 -0.069 0.000 1.034 142 V CA 1.459 63.746 62.300 -0.023 0.000 1.115 142 V CB 1.200 33.049 31.823 0.043 0.000 0.934 142 V HN 1.311 nan 8.190 nan 0.000 0.485 143 S N 7.740 123.346 115.700 -0.157 0.000 2.538 143 S HA 0.607 5.077 4.470 -0.000 0.000 0.288 143 S C -0.653 173.753 174.600 -0.323 0.000 1.108 143 S CA -0.986 57.070 58.200 -0.241 0.000 0.971 143 S CB 1.532 64.653 63.200 -0.132 0.000 1.041 143 S HN 0.663 nan 8.310 nan 0.000 0.483 144 I N 2.819 123.100 120.570 -0.482 0.000 2.683 144 I HA 0.054 4.224 4.170 -0.000 0.000 0.286 144 I C 1.200 177.206 176.117 -0.185 0.000 1.175 144 I CA 0.130 61.213 61.300 -0.360 0.000 1.429 144 I CB 0.037 37.821 38.000 -0.359 0.000 1.371 144 I HN 0.724 nan 8.210 nan 0.000 0.569 145 R N 5.354 125.779 120.500 -0.125 0.000 2.955 145 R HA -0.165 4.175 4.340 -0.000 0.000 0.334 145 R C 1.367 177.628 176.300 -0.065 0.000 0.778 145 R CA 0.331 56.386 56.100 -0.075 0.000 1.110 145 R CB -0.322 29.951 30.300 -0.046 0.000 0.889 145 R HN 0.606 nan 8.270 nan 0.000 0.396 146 E N 2.548 122.713 120.200 -0.059 0.000 2.333 146 E HA -0.255 4.095 4.350 -0.000 0.000 0.200 146 E C 0.381 176.962 176.600 -0.031 0.000 1.010 146 E CA 1.430 57.804 56.400 -0.043 0.000 0.841 146 E CB 0.371 30.050 29.700 -0.035 0.000 0.757 146 E HN 0.293 nan 8.360 nan 0.000 0.508 147 K N 0.715 121.098 120.400 -0.029 0.000 2.049 147 K HA 0.142 4.462 4.320 -0.000 0.000 0.214 147 K C 0.475 177.064 176.600 -0.019 0.000 1.026 147 K CA 1.034 57.309 56.287 -0.020 0.000 0.954 147 K CB -0.455 32.035 32.500 -0.016 0.000 0.838 147 K HN 0.046 nan 8.250 nan 0.000 0.450 148 A N 1.971 124.779 122.820 -0.020 0.000 2.666 148 A HA 0.166 4.486 4.320 -0.000 0.000 0.301 148 A C -0.384 177.186 177.584 -0.023 0.000 1.470 148 A CA 0.197 52.223 52.037 -0.018 0.000 1.159 148 A CB -0.684 18.307 19.000 -0.016 0.000 1.116 148 A HN 0.193 nan 8.150 nan 0.000 0.548 149 K N 2.043 122.432 120.400 -0.019 0.000 2.318 149 K HA 0.409 4.729 4.320 -0.000 0.000 0.249 149 K C -0.444 176.154 176.600 -0.003 0.000 0.942 149 K CA -0.847 55.428 56.287 -0.020 0.000 0.808 149 K CB 1.066 33.552 32.500 -0.023 0.000 1.189 149 K HN 0.688 nan 8.250 nan 0.000 0.428 150 K N 1.497 121.903 120.400 0.009 0.000 5.163 150 K HA -0.276 4.044 4.320 -0.000 0.000 0.320 150 K C -1.121 175.489 176.600 0.018 0.000 0.822 150 K CA 0.925 57.226 56.287 0.024 0.000 0.981 150 K CB -0.932 31.582 32.500 0.024 0.000 1.877 150 K HN 0.367 nan 8.250 nan 0.000 0.400 151 Q N 1.059 120.872 119.800 0.021 0.000 2.301 151 Q HA 0.321 4.661 4.340 -0.000 0.000 0.267 151 Q C 1.102 177.116 176.000 0.023 0.000 1.035 151 Q CA -0.007 55.806 55.803 0.016 0.000 0.856 151 Q CB 1.919 30.662 28.738 0.009 0.000 1.337 151 Q HN 0.468 nan 8.270 nan 0.000 0.450 152 S N 1.657 117.367 115.700 0.017 0.000 2.414 152 S HA -0.336 4.134 4.470 -0.000 0.000 0.241 152 S C 1.730 176.347 174.600 0.028 0.000 1.079 152 S CA 2.183 60.394 58.200 0.019 0.000 1.087 152 S CB 0.021 63.230 63.200 0.014 0.000 0.927 152 S HN 0.611 nan 8.310 nan 0.000 0.456 153 R N -0.018 120.500 120.500 0.031 0.000 2.113 153 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 153 R C 2.374 178.709 176.300 0.058 0.000 1.129 153 R CA 2.173 58.299 56.100 0.043 0.000 0.915 153 R CB -1.197 29.129 30.300 0.043 0.000 0.837 153 R HN 0.467 nan 8.270 nan 0.000 0.430 154 V N 1.619 121.574 119.914 0.067 0.000 2.548 154 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 154 V C 2.568 178.714 176.094 0.087 0.000 1.055 154 V CA 1.602 63.961 62.300 0.099 0.000 1.065 154 V CB -0.356 31.538 31.823 0.119 0.000 0.681 154 V HN 0.306 nan 8.190 nan 0.000 0.462 155 K N 0.713 121.150 120.400 0.061 0.000 1.978 155 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 155 K C 2.199 178.818 176.600 0.032 0.000 1.049 155 K CA 2.073 58.387 56.287 0.045 0.000 0.939 155 K CB -0.880 31.639 32.500 0.031 0.000 0.721 155 K HN 0.511 nan 8.250 nan 0.000 0.441 156 A N 1.108 123.945 122.820 0.029 0.000 1.917 156 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 156 A C 2.346 179.943 177.584 0.020 0.000 1.182 156 A CA 2.512 54.562 52.037 0.022 0.000 0.633 156 A CB -0.827 18.187 19.000 0.024 0.000 0.819 156 A HN 0.492 nan 8.150 nan 0.000 0.448 157 A N -0.943 121.898 122.820 0.034 0.000 2.139 157 A HA -0.005 4.315 4.320 -0.000 0.000 0.221 157 A C 2.046 179.620 177.584 -0.017 0.000 1.159 157 A CA 1.574 53.629 52.037 0.029 0.000 0.662 157 A CB -0.473 18.565 19.000 0.064 0.000 0.796 157 A HN 0.509 nan 8.150 nan 0.000 0.463 158 L N -1.555 119.660 121.223 -0.014 0.000 2.253 158 L HA -0.025 4.314 4.340 -0.000 0.000 0.205 158 L C 2.439 179.279 176.870 -0.050 0.000 1.078 158 L CA 1.047 55.856 54.840 -0.052 0.000 0.805 158 L CB -0.406 41.638 42.059 -0.024 0.000 0.963 158 L HN 0.561 nan 8.230 nan 0.000 0.459 159 E N 1.297 121.483 120.200 -0.024 0.000 2.086 159 E HA -0.248 4.102 4.350 -0.000 0.000 0.205 159 E C 1.749 178.331 176.600 -0.030 0.000 1.027 159 E CA 1.909 58.296 56.400 -0.022 0.000 0.830 159 E CB -0.025 29.670 29.700 -0.010 0.000 0.751 159 E HN 0.439 nan 8.360 nan 0.000 0.456 160 L N -1.646 119.561 121.223 -0.028 0.000 2.592 160 L HA 0.365 4.705 4.340 -0.000 0.000 0.227 160 L C 2.251 179.088 176.870 -0.054 0.000 1.127 160 L CA 0.867 55.691 54.840 -0.027 0.000 0.884 160 L CB -1.142 40.915 42.059 -0.004 0.000 1.065 160 L HN 0.083 nan 8.230 nan 0.000 0.457 161 A N 1.172 123.939 122.820 -0.090 0.000 1.877 161 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 161 A C 2.365 179.863 177.584 -0.143 0.000 1.186 161 A CA 1.828 53.770 52.037 -0.158 0.000 0.620 161 A CB -0.453 18.428 19.000 -0.199 0.000 0.822 161 A HN 0.455 nan 8.150 nan 0.000 0.443 162 E N -0.114 120.021 120.200 -0.109 0.000 2.107 162 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 162 E C 1.931 178.492 176.600 -0.066 0.000 0.982 162 E CA 1.324 57.668 56.400 -0.092 0.000 0.809 162 E CB -0.321 29.333 29.700 -0.075 0.000 0.756 162 E HN 0.725 nan 8.360 nan 0.000 0.459 163 Q N 0.355 120.126 119.800 -0.049 0.000 2.561 163 Q HA -0.069 4.271 4.340 -0.000 0.000 0.217 163 Q C 1.050 177.039 176.000 -0.018 0.000 0.980 163 Q CA 0.325 56.110 55.803 -0.030 0.000 0.927 163 Q CB 0.176 28.901 28.738 -0.022 0.000 0.980 163 Q HN 0.029 nan 8.270 nan 0.000 0.525 164 R N -0.532 119.949 120.500 -0.031 0.000 2.602 164 R HA 0.098 4.438 4.340 -0.000 0.000 0.237 164 R C 0.764 177.056 176.300 -0.013 0.000 1.219 164 R CA -0.266 55.834 56.100 0.000 0.000 1.121 164 R CB 0.571 30.857 30.300 -0.024 0.000 1.408 164 R HN 0.124 nan 8.270 nan 0.000 0.559 165 E N 1.078 121.290 120.200 0.020 0.000 2.209 165 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 165 E C -0.270 176.288 176.600 -0.071 0.000 0.993 165 E CA 0.788 57.187 56.400 -0.002 0.000 0.819 165 E CB 0.049 29.768 29.700 0.031 0.000 0.745 165 E HN 0.253 nan 8.360 nan 0.000 0.477 166 K N 0.751 121.075 120.400 -0.125 0.000 7.036 166 K HA -0.114 4.205 4.320 -0.000 0.000 0.759 166 K C -2.541 173.902 176.600 -0.260 0.000 2.417 166 K CA 0.026 56.196 56.287 -0.195 0.000 1.750 166 K CB -0.502 31.904 32.500 -0.156 0.000 1.984 166 K HN -0.033 nan 8.250 nan 0.000 0.300 167 P HA 0.216 nan 4.420 nan 0.000 0.300 167 P C 0.684 177.595 177.300 -0.649 0.000 1.294 167 P CA 0.062 62.715 63.100 -0.745 0.000 0.757 167 P CB 0.381 31.468 31.700 -1.022 0.000 1.377 168 T N -3.793 110.213 114.554 -0.913 0.000 3.236 168 T HA 0.056 4.406 4.350 -0.000 0.000 0.265 168 T C 0.528 175.088 174.700 -0.234 0.000 0.912 168 T CA 0.013 61.897 62.100 -0.361 0.000 0.946 168 T CB -0.471 68.384 68.868 -0.022 0.000 1.241 168 T HN 0.553 nan 8.240 nan 0.000 0.513 169 W N 4.003 125.228 121.300 -0.126 0.000 3.391 169 W HA 0.670 5.330 4.660 -0.000 0.000 0.372 169 W C -0.569 175.781 176.519 -0.283 0.000 1.171 169 W CA -0.947 56.262 57.345 -0.227 0.000 1.862 169 W CB -0.783 28.498 29.460 -0.297 0.000 1.048 169 W HN 0.071 nan 8.180 nan 0.000 0.726 170 L N -1.869 119.173 121.223 -0.302 0.000 2.676 170 L HA 0.425 4.765 4.340 -0.000 0.000 0.262 170 L C -0.714 176.056 176.870 -0.167 0.000 0.932 170 L CA -2.037 52.690 54.840 -0.188 0.000 0.932 170 L CB 0.688 42.674 42.059 -0.121 0.000 1.355 170 L HN -0.050 nan 8.230 nan 0.000 0.421 171 E N 1.846 121.996 120.200 -0.083 0.000 2.344 171 E HA 0.404 4.754 4.350 -0.000 0.000 0.270 171 E C -0.194 176.370 176.600 -0.061 0.000 1.021 171 E CA -0.433 55.925 56.400 -0.070 0.000 0.887 171 E CB 2.439 32.122 29.700 -0.029 0.000 0.997 171 E HN 0.505 nan 8.360 nan 0.000 0.429 172 V N 2.238 122.098 119.914 -0.091 0.000 3.561 172 V HA 0.332 4.452 4.120 -0.000 0.000 0.290 172 V C -0.232 175.842 176.094 -0.033 0.000 1.052 172 V CA 0.209 62.451 62.300 -0.097 0.000 0.973 172 V CB 1.997 33.718 31.823 -0.170 0.000 1.243 172 V HN 0.937 nan 8.190 nan 0.000 0.432 173 D N -1.961 118.428 120.400 -0.018 0.000 3.485 173 D HA 0.701 5.341 4.640 -0.000 0.000 0.358 173 D C -0.329 175.995 176.300 0.040 0.000 1.487 173 D CA 0.272 54.287 54.000 0.025 0.000 0.922 173 D CB 0.924 41.766 40.800 0.069 0.000 1.479 173 D HN 0.793 nan 8.370 nan 0.000 0.567 174 A N -1.548 121.314 122.820 0.068 0.000 2.263 174 A HA 0.376 4.695 4.320 -0.000 0.000 0.150 174 A C 1.461 179.083 177.584 0.065 0.000 1.963 174 A CA 0.962 53.046 52.037 0.078 0.000 1.452 174 A CB -0.588 18.433 19.000 0.034 0.000 1.568 174 A HN 0.539 nan 8.150 nan 0.000 0.323 175 G N 0.477 109.304 108.800 0.045 0.000 2.408 175 G HA2 0.098 4.058 3.960 -0.000 0.000 0.215 175 G HA3 0.098 4.058 3.960 -0.000 0.000 0.215 175 G C 1.126 176.044 174.900 0.029 0.000 1.156 175 G CA 1.281 46.399 45.100 0.030 0.000 0.793 175 G HN 0.405 nan 8.290 nan 0.000 0.535 176 K N -0.268 120.155 120.400 0.037 0.000 2.374 176 K HA 0.399 4.719 4.320 -0.000 0.000 0.202 176 K C 0.793 177.409 176.600 0.026 0.000 1.040 176 K CA -0.354 55.948 56.287 0.023 0.000 1.085 176 K CB 0.136 32.648 32.500 0.020 0.000 0.873 176 K HN 0.143 nan 8.250 nan 0.000 0.539 177 M N 1.333 120.983 119.600 0.083 0.000 2.140 177 M HA -0.290 4.190 4.480 -0.000 0.000 0.191 177 M C -0.159 176.192 176.300 0.084 0.000 0.454 177 M CA 0.924 56.322 55.300 0.164 0.000 0.403 177 M CB -1.551 31.055 32.600 0.011 0.000 1.031 177 M HN 0.322 nan 8.290 nan 0.000 0.937 178 E N 0.004 120.316 120.200 0.186 0.000 2.254 178 E HA 0.767 5.117 4.350 -0.000 0.000 0.258 178 E C 0.308 177.091 176.600 0.304 0.000 1.033 178 E CA -0.246 56.244 56.400 0.150 0.000 0.893 178 E CB 2.033 31.780 29.700 0.080 0.000 1.204 178 E HN 0.407 nan 8.360 nan 0.000 0.425 179 G N 0.782 109.714 108.800 0.221 0.000 2.152 179 G HA2 0.196 4.156 3.960 -0.000 0.000 0.290 179 G HA3 0.196 4.156 3.960 -0.000 0.000 0.290 179 G C -1.208 173.791 174.900 0.165 0.000 1.307 179 G CA -0.499 44.731 45.100 0.217 0.000 1.289 179 G HN 0.332 nan 8.290 nan 0.000 0.612 180 T N 2.936 117.562 114.554 0.120 0.000 3.005 180 T HA 0.211 4.561 4.350 -0.000 0.000 0.323 180 T C 0.043 174.841 174.700 0.164 0.000 1.131 180 T CA -0.271 61.907 62.100 0.130 0.000 0.977 180 T CB 0.008 68.924 68.868 0.080 0.000 1.055 180 T HN 0.428 nan 8.240 nan 0.000 0.562 181 F N 3.726 123.733 119.950 0.094 0.000 2.546 181 F HA 0.125 4.652 4.527 -0.000 0.000 0.388 181 F C 1.241 177.117 175.800 0.127 0.000 1.051 181 F CA 0.296 58.380 58.000 0.141 0.000 1.130 181 F CB 0.411 39.510 39.000 0.164 0.000 1.044 181 F HN 0.413 nan 8.300 nan 0.000 0.553 182 K N 4.463 124.707 120.400 -0.260 0.000 2.108 182 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 182 K C -0.179 176.297 176.600 -0.207 0.000 1.036 182 K CA 0.511 56.717 56.287 -0.136 0.000 0.965 182 K CB 0.316 32.768 32.500 -0.080 0.000 0.804 182 K HN 0.735 nan 8.250 nan 0.000 0.454 183 R N 0.144 120.406 120.500 -0.398 0.000 2.740 183 R HA 0.320 4.660 4.340 -0.000 0.000 0.273 183 R C -1.505 174.582 176.300 -0.355 0.000 0.998 183 R CA -0.969 54.989 56.100 -0.236 0.000 0.900 183 R CB 0.678 30.929 30.300 -0.081 0.000 1.223 183 R HN -0.177 nan 8.270 nan 0.000 0.466 184 K N 3.040 123.392 120.400 -0.081 0.000 2.453 184 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 184 K C -1.892 174.565 176.600 -0.238 0.000 1.045 184 K CA -1.142 55.119 56.287 -0.044 0.000 1.059 184 K CB 0.026 32.549 32.500 0.039 0.000 0.901 184 K HN 0.486 nan 8.250 nan 0.000 0.475 185 P HA -0.029 nan 4.420 nan 0.000 0.271 185 P C -0.466 176.630 177.300 -0.340 0.000 1.238 185 P CA 0.169 62.888 63.100 -0.635 0.000 0.794 185 P CB 0.673 31.349 31.700 -1.707 0.000 0.959 186 E N 0.342 120.413 120.200 -0.215 0.000 2.299 186 E HA 0.267 4.617 4.350 -0.000 0.000 0.260 186 E C 0.719 177.264 176.600 -0.093 0.000 0.944 186 E CA -0.909 55.421 56.400 -0.116 0.000 0.815 186 E CB 0.947 30.616 29.700 -0.052 0.000 1.252 186 E HN 0.201 nan 8.360 nan 0.000 0.418 187 R N 0.413 120.878 120.500 -0.059 0.000 2.280 187 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 187 R C 1.473 177.768 176.300 -0.009 0.000 1.043 187 R CA 1.162 57.242 56.100 -0.035 0.000 1.006 187 R CB -0.264 30.021 30.300 -0.026 0.000 0.885 187 R HN 0.437 nan 8.270 nan 0.000 0.467 188 S N -1.106 114.593 115.700 -0.003 0.000 2.535 188 S HA 0.006 4.476 4.470 -0.000 0.000 0.214 188 S C 0.367 174.991 174.600 0.040 0.000 0.980 188 S CA 0.263 58.472 58.200 0.016 0.000 0.907 188 S CB 0.184 63.392 63.200 0.013 0.000 0.790 188 S HN 0.430 nan 8.310 nan 0.000 0.510 189 D N 0.739 121.169 120.400 0.051 0.000 2.563 189 D HA 0.361 5.001 4.640 -0.000 0.000 0.237 189 D C -0.264 176.142 176.300 0.177 0.000 1.282 189 D CA -0.594 53.483 54.000 0.127 0.000 0.816 189 D CB -0.053 40.860 40.800 0.188 0.000 1.066 189 D HN 0.439 nan 8.370 nan 0.000 0.501 190 L N -3.247 118.026 121.223 0.084 0.000 2.751 190 L HA 0.772 5.112 4.340 -0.000 0.000 0.261 190 L C -0.830 176.067 176.870 0.045 0.000 0.927 190 L CA -0.631 54.263 54.840 0.090 0.000 0.968 190 L CB 1.102 43.209 42.059 0.081 0.000 1.432 190 L HN -0.087 nan 8.230 nan 0.000 0.439 191 S N 1.623 117.353 115.700 0.049 0.000 2.998 191 S HA 1.080 5.550 4.470 -0.000 0.000 0.321 191 S C -0.735 173.886 174.600 0.036 0.000 1.171 191 S CA 0.399 58.622 58.200 0.038 0.000 0.882 191 S CB 1.619 64.841 63.200 0.037 0.000 1.301 191 S HN 2.400 nan 8.310 nan 0.000 0.629 192 A N 0.660 123.501 122.820 0.036 0.000 2.534 192 A HA 0.389 4.709 4.320 -0.000 0.000 0.282 192 A C -1.315 176.290 177.584 0.035 0.000 1.016 192 A CA -0.005 52.054 52.037 0.037 0.000 0.551 192 A CB -0.981 18.034 19.000 0.024 0.000 1.560 192 A HN 0.620 nan 8.150 nan 0.000 0.709 193 D N 0.929 121.349 120.400 0.033 0.000 2.368 193 D HA 0.158 4.798 4.640 -0.000 0.000 0.250 193 D C 0.767 177.076 176.300 0.016 0.000 1.142 193 D CA 1.077 55.091 54.000 0.024 0.000 0.925 193 D CB -0.658 40.154 40.800 0.020 0.000 0.896 193 D HN 0.603 nan 8.370 nan 0.000 0.525 194 I N -2.516 118.068 120.570 0.022 0.000 2.365 194 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 194 I C 0.015 176.143 176.117 0.019 0.000 1.004 194 I CA -0.608 60.705 61.300 0.022 0.000 1.311 194 I CB 1.146 39.171 38.000 0.042 0.000 1.401 194 I HN -0.232 nan 8.210 nan 0.000 0.491 195 N N 3.953 122.653 118.700 -0.001 0.000 2.815 195 N HA 0.432 5.172 4.740 -0.000 0.000 0.315 195 N C -0.445 175.059 175.510 -0.011 0.000 1.320 195 N CA -0.687 52.360 53.050 -0.005 0.000 0.846 195 N CB 1.593 40.035 38.487 -0.074 0.000 1.344 195 N HN 0.675 nan 8.380 nan 0.000 0.593 196 E N -0.963 119.238 120.200 0.002 0.000 2.879 196 E HA -0.037 4.313 4.350 -0.000 0.000 0.206 196 E C 0.569 177.175 176.600 0.009 0.000 0.969 196 E CA 0.210 56.616 56.400 0.009 0.000 1.496 196 E CB -0.462 29.261 29.700 0.039 0.000 1.454 196 E HN 0.695 nan 8.360 nan 0.000 0.750 197 H N 0.343 119.407 119.070 -0.009 0.000 2.566 197 H HA 0.205 4.761 4.556 -0.000 0.000 0.277 197 H C 1.078 176.400 175.328 -0.010 0.000 1.046 197 H CA 0.703 56.749 56.048 -0.005 0.000 1.172 197 H CB -0.087 29.674 29.762 -0.001 0.000 1.319 197 H HN 0.099 nan 8.280 nan 0.000 0.621 198 L N -0.701 120.313 121.223 -0.349 0.000 2.519 198 L HA 0.158 4.498 4.340 -0.000 0.000 0.194 198 L C 2.326 179.081 176.870 -0.192 0.000 1.072 198 L CA 0.306 54.960 54.840 -0.310 0.000 0.845 198 L CB -0.001 41.857 42.059 -0.335 0.000 1.138 198 L HN 0.394 nan 8.230 nan 0.000 0.487 199 I N -0.923 119.544 120.570 -0.171 0.000 2.286 199 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 199 I C 2.168 178.119 176.117 -0.277 0.000 1.104 199 I CA 1.071 62.240 61.300 -0.218 0.000 1.397 199 I CB 0.226 38.142 38.000 -0.141 0.000 1.072 199 I HN -0.041 nan 8.210 nan 0.000 0.417 200 V N 1.786 121.638 119.914 -0.103 0.000 2.332 200 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 200 V C 2.569 178.673 176.094 0.016 0.000 1.055 200 V CA 2.461 64.791 62.300 0.050 0.000 1.038 200 V CB -0.906 30.974 31.823 0.094 0.000 0.651 200 V HN 0.596 nan 8.190 nan 0.000 0.450 201 E N -0.133 120.056 120.200 -0.018 0.000 2.070 201 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 201 E C 2.171 178.771 176.600 0.000 0.000 1.004 201 E CA 1.878 58.283 56.400 0.007 0.000 0.805 201 E CB -0.252 29.439 29.700 -0.015 0.000 0.744 201 E HN 0.408 nan 8.360 nan 0.000 0.451 202 L N 0.718 121.894 121.223 -0.079 0.000 1.991 202 L HA -0.258 4.082 4.340 -0.000 0.000 0.221 202 L C 1.562 178.510 176.870 0.131 0.000 1.079 202 L CA 1.930 56.758 54.840 -0.021 0.000 0.778 202 L CB -0.757 41.204 42.059 -0.162 0.000 0.893 202 L HN 0.338 nan 8.230 nan 0.000 0.437 203 Y N -1.052 119.147 120.300 -0.169 0.000 2.550 203 Y HA 0.039 4.589 4.550 -0.000 0.000 0.351 203 Y C 1.841 177.679 175.900 -0.103 0.000 1.160 203 Y CA -0.268 57.660 58.100 -0.286 0.000 1.337 203 Y CB -0.286 37.617 38.460 -0.927 0.000 1.196 203 Y HN 0.230 nan 8.280 nan 0.000 0.498 204 S N -0.464 115.314 115.700 0.129 0.000 2.499 204 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 204 S C 0.895 175.548 174.600 0.087 0.000 1.050 204 S CA -0.180 58.092 58.200 0.121 0.000 0.928 204 S CB 0.165 63.429 63.200 0.106 0.000 0.803 204 S HN 0.370 nan 8.310 nan 0.000 0.506 205 K N 0.000 120.446 120.400 0.076 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.319 56.287 0.053 0.000 0.838 205 K CB 0.000 32.529 32.500 0.049 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543