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 2avy_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 0.000 177.665 177.584 0.135 0.000 1.274 1 A CA 0.000 52.084 52.037 0.079 0.000 0.836 1 A CB 0.000 19.028 19.000 0.047 0.000 0.831 2 R N -0.673 119.925 120.500 0.164 0.000 2.478 2 R HA 0.229 4.569 4.340 -0.000 0.000 0.377 2 R C -0.316 176.188 176.300 0.340 0.000 0.853 2 R CA 0.453 56.689 56.100 0.227 0.000 1.113 2 R CB -0.587 29.801 30.300 0.147 0.000 1.725 2 R HN 0.993 nan 8.270 nan 0.000 0.524 3 Y N -0.258 120.062 120.300 0.032 0.000 2.760 3 Y HA -0.544 4.006 4.550 -0.000 0.000 0.484 3 Y C 1.643 177.556 175.900 0.022 0.000 1.172 3 Y CA 1.906 60.021 58.100 0.024 0.000 2.808 3 Y CB -1.190 37.282 38.460 0.020 0.000 0.948 3 Y HN 0.111 nan 8.280 nan 0.000 0.551 4 L N -3.158 118.184 121.223 0.197 0.000 5.671 4 L HA -0.335 4.005 4.340 -0.000 0.000 0.053 4 L C 1.608 178.540 176.870 0.103 0.000 3.008 4 L CA 1.404 56.312 54.840 0.114 0.000 1.404 4 L CB -1.932 40.173 42.059 0.077 0.000 3.019 4 L HN 1.246 nan 8.230 nan 0.000 1.027 5 G N 1.241 110.087 108.800 0.076 0.000 2.602 5 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.317 5 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.317 5 G C -1.416 173.517 174.900 0.054 0.000 1.327 5 G CA 0.818 45.956 45.100 0.063 0.000 0.971 5 G HN 0.793 nan 8.290 nan 0.000 0.540 6 P HA 0.353 nan 4.420 nan 0.000 0.306 6 P C 0.371 177.689 177.300 0.029 0.000 1.301 6 P CA 0.817 63.937 63.100 0.033 0.000 0.744 6 P CB 0.549 32.265 31.700 0.027 0.000 1.400 7 K N -2.756 117.653 120.400 0.014 0.000 2.706 7 K HA 0.182 4.502 4.320 -0.000 0.000 0.179 7 K C 1.730 178.323 176.600 -0.012 0.000 1.768 7 K CA 0.031 56.319 56.287 0.003 0.000 1.281 7 K CB -0.511 31.994 32.500 0.009 0.000 1.819 7 K HN 0.043 nan 8.250 nan 0.000 0.602 8 L N 2.759 123.976 121.223 -0.010 0.000 2.007 8 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 8 L C 2.064 178.918 176.870 -0.027 0.000 1.073 8 L CA 2.375 57.203 54.840 -0.020 0.000 0.744 8 L CB -1.014 41.037 42.059 -0.014 0.000 0.898 8 L HN 0.365 nan 8.230 nan 0.000 0.435 9 K N -0.042 120.348 120.400 -0.017 0.000 2.144 9 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 9 K C 2.109 178.690 176.600 -0.030 0.000 1.047 9 K CA 1.725 58.001 56.287 -0.018 0.000 0.927 9 K CB -0.850 31.647 32.500 -0.005 0.000 0.716 9 K HN 0.288 nan 8.250 nan 0.000 0.454 10 L N 1.299 122.501 121.223 -0.035 0.000 2.042 10 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 10 L C 2.675 179.505 176.870 -0.067 0.000 1.076 10 L CA 1.777 56.584 54.840 -0.054 0.000 0.749 10 L CB -0.320 41.702 42.059 -0.063 0.000 0.893 10 L HN 0.452 nan 8.230 nan 0.000 0.432 11 S N -1.148 114.511 115.700 -0.068 0.000 2.527 11 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 11 S C 1.998 176.552 174.600 -0.076 0.000 0.985 11 S CA 0.316 58.463 58.200 -0.088 0.000 0.921 11 S CB -0.066 63.069 63.200 -0.107 0.000 0.772 11 S HN 0.361 nan 8.310 nan 0.000 0.529 12 R N 0.302 120.768 120.500 -0.057 0.000 2.112 12 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 12 R C 2.438 178.712 176.300 -0.043 0.000 1.080 12 R CA 0.695 56.768 56.100 -0.046 0.000 0.996 12 R CB -0.207 30.073 30.300 -0.032 0.000 0.902 12 R HN 0.230 nan 8.270 nan 0.000 0.449 13 R N 1.474 121.948 120.500 -0.043 0.000 2.082 13 R HA -0.138 4.201 4.340 -0.000 0.000 0.234 13 R C 1.797 178.067 176.300 -0.051 0.000 1.136 13 R CA 2.082 58.157 56.100 -0.042 0.000 0.935 13 R CB -0.504 29.770 30.300 -0.044 0.000 0.842 13 R HN 0.163 nan 8.270 nan 0.000 0.430 14 E N -0.846 119.316 120.200 -0.063 0.000 2.160 14 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 14 E C 1.407 177.971 176.600 -0.059 0.000 0.991 14 E CA 1.361 57.720 56.400 -0.067 0.000 0.810 14 E CB -0.222 29.432 29.700 -0.076 0.000 0.742 14 E HN 0.623 nan 8.360 nan 0.000 0.466 15 G N -0.111 108.655 108.800 -0.057 0.000 2.698 15 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.200 15 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.200 15 G C 0.503 175.366 174.900 -0.061 0.000 2.083 15 G CA 0.023 45.092 45.100 -0.051 0.000 1.629 15 G HN 0.280 nan 8.290 nan 0.000 0.565 16 T N 2.476 116.989 114.554 -0.068 0.000 2.813 16 T HA 0.443 4.792 4.350 -0.000 0.000 0.297 16 T C -0.236 174.385 174.700 -0.132 0.000 1.036 16 T CA 0.377 62.425 62.100 -0.086 0.000 1.044 16 T CB 1.324 70.146 68.868 -0.077 0.000 0.993 16 T HN 0.444 nan 8.240 nan 0.000 0.535 17 D N 1.204 121.499 120.400 -0.175 0.000 2.325 17 D HA 0.171 4.811 4.640 -0.000 0.000 0.251 17 D C 0.675 176.698 176.300 -0.462 0.000 1.196 17 D CA -0.171 53.679 54.000 -0.250 0.000 0.866 17 D CB 0.443 41.110 40.800 -0.221 0.000 1.101 17 D HN 0.351 nan 8.370 nan 0.000 0.476 18 L N 2.710 123.697 121.223 -0.392 0.000 2.484 18 L HA 0.075 4.415 4.340 -0.000 0.000 0.158 18 L C 0.527 176.869 176.870 -0.881 0.000 1.161 18 L CA 0.121 54.678 54.840 -0.472 0.000 2.088 18 L CB -0.068 41.884 42.059 -0.179 0.000 2.337 18 L HN 0.440 nan 8.230 nan 0.000 0.594 19 F N -0.820 119.091 119.950 -0.064 0.000 2.470 19 F HA 0.218 4.745 4.527 -0.000 0.000 0.383 19 F C -0.108 175.620 175.800 -0.121 0.000 1.510 19 F CA -0.366 57.583 58.000 -0.086 0.000 1.085 19 F CB -0.050 38.863 39.000 -0.146 0.000 1.466 19 F HN -0.001 nan 8.300 nan 0.000 0.517 20 L N -1.022 120.213 121.223 0.020 0.000 2.693 20 L HA 0.395 4.735 4.340 -0.000 0.000 0.235 20 L C 0.304 177.187 176.870 0.023 0.000 1.127 20 L CA 0.105 54.947 54.840 0.004 0.000 0.914 20 L CB -0.086 41.963 42.059 -0.017 0.000 1.193 20 L HN -0.006 nan 8.230 nan 0.000 0.502 21 K N 0.190 120.613 120.400 0.037 0.000 2.832 21 K HA 0.484 4.804 4.320 -0.000 0.000 0.243 21 K C -1.106 175.535 176.600 0.067 0.000 1.117 21 K CA 0.161 56.474 56.287 0.043 0.000 1.068 21 K CB 0.911 33.420 32.500 0.016 0.000 1.286 21 K HN 0.024 nan 8.250 nan 0.000 0.553 22 S N 0.488 116.256 115.700 0.114 0.000 2.549 22 S HA 0.941 5.411 4.470 -0.000 0.000 0.297 22 S C 0.203 174.862 174.600 0.098 0.000 1.115 22 S CA -0.120 58.163 58.200 0.139 0.000 1.059 22 S CB 1.805 65.150 63.200 0.242 0.000 1.046 22 S HN 0.780 nan 8.310 nan 0.000 0.506 23 G N 0.695 109.542 108.800 0.077 0.000 2.458 23 G HA2 0.183 4.143 3.960 -0.000 0.000 0.066 23 G HA3 0.183 4.143 3.960 -0.000 0.000 0.066 23 G C -0.516 174.406 174.900 0.038 0.000 0.986 23 G CA -0.068 45.063 45.100 0.051 0.000 1.131 23 G HN 1.250 nan 8.290 nan 0.000 0.453 24 V N -0.022 119.909 119.914 0.027 0.000 3.214 24 V HA 0.688 4.808 4.120 -0.000 0.000 0.306 24 V C 1.612 177.717 176.094 0.018 0.000 1.078 24 V CA 0.520 62.832 62.300 0.020 0.000 1.077 24 V CB 0.840 32.672 31.823 0.015 0.000 1.121 24 V HN 1.850 nan 8.190 nan 0.000 0.468 25 R N 2.426 122.934 120.500 0.013 0.000 3.354 25 R HA -0.198 4.142 4.340 -0.000 0.000 0.627 25 R C 0.962 177.267 176.300 0.008 0.000 0.241 25 R CA 2.101 58.206 56.100 0.009 0.000 1.893 25 R CB -2.380 27.924 30.300 0.006 0.000 0.771 25 R HN 2.975 nan 8.270 nan 0.000 0.639 26 A N -0.177 122.645 122.820 0.003 0.000 6.848 26 A HA 0.036 4.356 4.320 -0.000 0.000 0.247 26 A C 0.336 177.914 177.584 -0.011 0.000 2.199 26 A CA 0.705 52.740 52.037 -0.002 0.000 0.681 26 A CB -1.546 17.456 19.000 0.003 0.000 1.069 26 A HN 1.931 nan 8.150 nan 0.000 0.381 27 I N -1.397 119.159 120.570 -0.024 0.000 8.555 27 I HA -0.154 4.016 4.170 -0.000 0.000 0.126 27 I C 0.101 176.202 176.117 -0.026 0.000 1.837 27 I CA 1.612 62.890 61.300 -0.036 0.000 2.075 27 I CB -0.994 36.982 38.000 -0.040 0.000 3.814 27 I HN 1.553 nan 8.210 nan 0.000 0.181 28 D N 5.079 125.462 120.400 -0.028 0.000 9.024 28 D HA -0.115 4.525 4.640 -0.000 0.000 0.279 28 D C 0.143 176.434 176.300 -0.015 0.000 2.512 28 D CA 2.057 56.044 54.000 -0.021 0.000 2.322 28 D CB 0.282 41.071 40.800 -0.018 0.000 0.967 28 D HN 1.932 nan 8.370 nan 0.000 0.684 29 T N 0.995 115.541 114.554 -0.013 0.000 0.541 29 T HA -0.212 4.138 4.350 -0.000 0.000 0.774 29 T C 0.388 175.083 174.700 -0.008 0.000 0.992 29 T CA 1.428 63.522 62.100 -0.009 0.000 4.077 29 T CB -0.539 68.325 68.868 -0.007 0.000 2.303 29 T HN 1.106 nan 8.240 nan 0.000 0.398 30 K N 0.088 120.484 120.400 -0.006 0.000 3.291 30 K HA -0.148 4.172 4.320 -0.000 0.000 0.290 30 K C 1.071 177.667 176.600 -0.007 0.000 1.235 30 K CA 2.234 58.518 56.287 -0.005 0.000 0.848 30 K CB -2.378 30.120 32.500 -0.003 0.000 1.295 30 K HN 2.207 nan 8.250 nan 0.000 0.497 31 C N -5.224 114.071 119.300 -0.009 0.000 5.946 31 C HA 0.145 4.605 4.460 -0.000 0.000 0.289 31 C C -0.509 174.474 174.990 -0.012 0.000 0.698 31 C CA -0.013 58.998 59.018 -0.011 0.000 2.366 31 C CB 0.114 27.844 27.740 -0.017 0.000 1.838 31 C HN 0.413 nan 8.230 nan 0.000 0.343 32 K N 1.376 121.768 120.400 -0.013 0.000 3.549 32 K HA -0.082 4.238 4.320 -0.000 0.000 0.275 32 K C -0.207 176.383 176.600 -0.017 0.000 1.060 32 K CA 0.684 56.964 56.287 -0.013 0.000 0.812 32 K CB -1.214 31.280 32.500 -0.010 0.000 1.374 32 K HN 0.689 nan 8.250 nan 0.000 0.455 33 I N 1.930 122.486 120.570 -0.022 0.000 2.775 33 I HA -0.052 4.118 4.170 -0.000 0.000 0.290 33 I C 1.276 177.379 176.117 -0.023 0.000 1.203 33 I CA 0.744 62.027 61.300 -0.028 0.000 1.433 33 I CB 0.107 38.085 38.000 -0.036 0.000 1.354 33 I HN 0.578 nan 8.210 nan 0.000 0.579 34 E N 4.858 125.045 120.200 -0.022 0.000 2.414 34 E HA -0.263 4.087 4.350 -0.000 0.000 0.173 34 E C -0.292 176.300 176.600 -0.014 0.000 1.551 34 E CA 0.748 57.137 56.400 -0.018 0.000 0.661 34 E CB -0.789 28.899 29.700 -0.019 0.000 1.108 34 E HN 0.718 nan 8.360 nan 0.000 0.365 35 Q N 0.562 120.356 119.800 -0.011 0.000 2.486 35 Q HA 0.611 4.951 4.340 -0.000 0.000 0.204 35 Q C -0.792 175.205 176.000 -0.005 0.000 0.736 35 Q CA 0.982 56.780 55.803 -0.009 0.000 0.933 35 Q CB 1.192 29.924 28.738 -0.009 0.000 1.308 35 Q HN 0.851 nan 8.270 nan 0.000 0.469 36 A N 0.286 123.105 122.820 -0.002 0.000 1.897 36 A HA 0.386 4.706 4.320 -0.000 0.000 0.285 36 A C -2.504 175.087 177.584 0.011 0.000 1.261 36 A CA -0.633 51.408 52.037 0.008 0.000 0.936 36 A CB 0.091 19.096 19.000 0.008 0.000 1.240 36 A HN 0.071 nan 8.150 nan 0.000 0.434 37 P HA -0.041 nan 4.420 nan 0.000 0.225 37 P C 1.192 178.499 177.300 0.012 0.000 1.141 37 P CA 2.377 65.479 63.100 0.003 0.000 0.774 37 P CB 0.391 32.089 31.700 -0.002 0.000 0.760 38 G N -2.584 106.233 108.800 0.028 0.000 3.078 38 G HA2 0.005 3.965 3.960 -0.000 0.000 0.131 38 G HA3 0.005 3.965 3.960 -0.000 0.000 0.131 38 G C 0.243 175.182 174.900 0.065 0.000 1.219 38 G CA -0.060 45.062 45.100 0.037 0.000 1.319 38 G HN -0.155 nan 8.290 nan 0.000 0.653 39 Q N -0.365 119.502 119.800 0.112 0.000 2.226 39 Q HA 0.097 4.437 4.340 -0.000 0.000 0.199 39 Q C 0.132 176.319 176.000 0.312 0.000 0.945 39 Q CA 0.947 56.874 55.803 0.208 0.000 0.861 39 Q CB 0.131 29.023 28.738 0.256 0.000 0.953 39 Q HN 0.524 nan 8.270 nan 0.000 0.490 40 H N -0.404 118.664 119.070 -0.002 0.000 2.410 40 H HA 0.388 4.944 4.556 -0.000 0.000 0.232 40 H C 0.532 175.857 175.328 -0.005 0.000 1.535 40 H CA 0.142 56.188 56.048 -0.003 0.000 1.310 40 H CB 0.501 30.262 29.762 -0.001 0.000 1.518 40 H HN 0.243 nan 8.280 nan 0.000 0.545 41 G N 0.772 109.619 108.800 0.078 0.000 2.618 41 G HA2 0.206 4.166 3.960 -0.000 0.000 0.222 41 G HA3 0.206 4.166 3.960 -0.000 0.000 0.222 41 G C 0.467 175.379 174.900 0.020 0.000 1.520 41 G CA 0.180 45.305 45.100 0.041 0.000 0.930 41 G HN 0.600 nan 8.290 nan 0.000 0.547 42 A N 0.248 123.069 122.820 0.002 0.000 2.500 42 A HA 0.609 4.929 4.320 -0.000 0.000 0.285 42 A C 0.738 178.315 177.584 -0.011 0.000 1.183 42 A CA 0.808 52.841 52.037 -0.006 0.000 0.851 42 A CB -0.116 18.877 19.000 -0.012 0.000 1.091 42 A HN 0.485 nan 8.150 nan 0.000 0.521 43 R N 0.929 121.427 120.500 -0.003 0.000 2.972 43 R HA 0.397 4.736 4.340 -0.000 0.000 0.091 43 R C -0.959 175.342 176.300 0.002 0.000 0.518 43 R CA -0.113 55.985 56.100 -0.004 0.000 0.321 43 R CB 0.518 30.820 30.300 0.003 0.000 0.284 43 R HN 0.304 nan 8.270 nan 0.000 0.318 44 K N 1.864 122.270 120.400 0.010 0.000 3.207 44 K HA 0.349 4.668 4.320 -0.000 0.000 0.166 44 K C -2.475 174.133 176.600 0.014 0.000 1.079 44 K CA -0.965 55.327 56.287 0.009 0.000 0.818 44 K CB 1.684 34.188 32.500 0.008 0.000 0.967 44 K HN 0.369 nan 8.250 nan 0.000 0.594 45 P HA 0.162 nan 4.420 nan 0.000 0.252 45 P C -0.112 177.192 177.300 0.006 0.000 1.727 45 P CA -0.350 62.758 63.100 0.013 0.000 1.134 45 P CB 0.130 31.836 31.700 0.010 0.000 1.876 46 R N 1.691 122.196 120.500 0.008 0.000 2.697 46 R HA 0.123 4.463 4.340 -0.000 0.000 0.265 46 R C 1.003 177.305 176.300 0.003 0.000 1.009 46 R CA -0.106 55.997 56.100 0.006 0.000 1.099 46 R CB 0.251 30.556 30.300 0.009 0.000 0.965 46 R HN 0.513 nan 8.270 nan 0.000 0.428 47 L N -1.074 120.150 121.223 0.001 0.000 2.448 47 L HA 0.582 4.922 4.340 -0.000 0.000 0.258 47 L C 0.459 177.332 176.870 0.005 0.000 1.104 47 L CA -0.680 54.158 54.840 -0.003 0.000 0.800 47 L CB 1.570 43.624 42.059 -0.010 0.000 1.241 47 L HN 0.752 nan 8.230 nan 0.000 0.472 48 S N -1.507 114.196 115.700 0.006 0.000 3.137 48 S HA 0.389 4.859 4.470 -0.000 0.000 0.292 48 S C 0.114 174.727 174.600 0.022 0.000 1.041 48 S CA 0.015 58.231 58.200 0.026 0.000 0.956 48 S CB 1.357 64.590 63.200 0.056 0.000 1.360 48 S HN 0.867 nan 8.310 nan 0.000 0.690 49 D N -2.031 118.399 120.400 0.051 0.000 2.448 49 D HA 0.124 4.764 4.640 -0.000 0.000 0.256 49 D C 1.117 177.461 176.300 0.074 0.000 1.108 49 D CA 0.158 54.185 54.000 0.045 0.000 0.848 49 D CB 0.324 41.152 40.800 0.047 0.000 1.281 49 D HN 0.514 nan 8.370 nan 0.000 0.509 50 Y N 0.846 121.134 120.300 -0.020 0.000 2.347 50 Y HA 0.269 4.819 4.550 -0.000 0.000 0.294 50 Y C 1.974 177.855 175.900 -0.033 0.000 1.117 50 Y CA 1.905 59.991 58.100 -0.024 0.000 1.184 50 Y CB -0.286 38.163 38.460 -0.018 0.000 1.047 50 Y HN -0.088 nan 8.280 nan 0.000 0.546 51 G N 0.405 109.045 108.800 -0.266 0.000 2.422 51 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 51 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 51 G C 1.571 176.321 174.900 -0.250 0.000 1.140 51 G CA 1.436 46.325 45.100 -0.352 0.000 0.775 51 G HN 0.516 nan 8.290 nan 0.000 0.545 52 V N -1.830 117.994 119.914 -0.150 0.000 2.759 52 V HA -0.051 4.069 4.120 -0.000 0.000 0.256 52 V C 2.134 178.152 176.094 -0.128 0.000 1.080 52 V CA 2.045 64.280 62.300 -0.109 0.000 1.101 52 V CB -0.359 31.428 31.823 -0.059 0.000 0.698 52 V HN 0.444 nan 8.190 nan 0.000 0.477 53 Q N -0.483 119.215 119.800 -0.169 0.000 2.373 53 Q HA 0.273 4.613 4.340 -0.000 0.000 0.210 53 Q C 2.083 177.937 176.000 -0.244 0.000 0.913 53 Q CA 0.742 56.448 55.803 -0.162 0.000 0.911 53 Q CB 0.222 28.899 28.738 -0.101 0.000 1.040 53 Q HN 0.585 nan 8.270 nan 0.000 0.521 54 L N 0.259 121.260 121.223 -0.370 0.000 2.298 54 L HA 0.105 4.445 4.340 -0.000 0.000 0.209 54 L C 2.001 178.704 176.870 -0.279 0.000 1.084 54 L CA 1.179 55.788 54.840 -0.386 0.000 0.816 54 L CB -0.069 41.614 42.059 -0.627 0.000 0.967 54 L HN 0.065 nan 8.230 nan 0.000 0.460 55 R N 0.876 121.230 120.500 -0.244 0.000 2.061 55 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 55 R C 2.054 178.262 176.300 -0.154 0.000 1.140 55 R CA 1.733 57.728 56.100 -0.175 0.000 0.940 55 R CB -0.482 29.733 30.300 -0.141 0.000 0.839 55 R HN 0.232 nan 8.270 nan 0.000 0.429 56 E N 0.177 120.294 120.200 -0.138 0.000 2.171 56 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 56 E C 1.613 178.130 176.600 -0.139 0.000 0.997 56 E CA 1.632 57.965 56.400 -0.111 0.000 0.810 56 E CB -0.131 29.517 29.700 -0.087 0.000 0.738 56 E HN 0.175 nan 8.360 nan 0.000 0.467 57 K N 0.967 121.257 120.400 -0.184 0.000 1.991 57 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 57 K C 2.054 178.472 176.600 -0.303 0.000 1.049 57 K CA 2.208 58.352 56.287 -0.239 0.000 0.932 57 K CB -0.521 31.808 32.500 -0.286 0.000 0.717 57 K HN 0.173 nan 8.250 nan 0.000 0.441 58 Q N 0.795 120.437 119.800 -0.264 0.000 2.224 58 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 58 Q C 2.000 177.865 176.000 -0.226 0.000 0.970 58 Q CA 1.547 57.188 55.803 -0.269 0.000 0.865 58 Q CB -0.271 28.346 28.738 -0.202 0.000 0.922 58 Q HN 0.430 nan 8.270 nan 0.000 0.445 59 K N 0.640 120.938 120.400 -0.170 0.000 1.980 59 K HA -0.208 4.112 4.320 -0.000 0.000 0.223 59 K C 1.941 178.487 176.600 -0.090 0.000 1.052 59 K CA 2.097 58.316 56.287 -0.113 0.000 0.974 59 K CB -0.762 31.687 32.500 -0.084 0.000 0.734 59 K HN 0.237 nan 8.250 nan 0.000 0.447 60 V N 1.681 121.542 119.914 -0.089 0.000 2.982 60 V HA -0.188 3.932 4.120 -0.000 0.000 0.265 60 V C 2.333 178.346 176.094 -0.135 0.000 1.122 60 V CA 1.535 63.811 62.300 -0.040 0.000 1.143 60 V CB -0.491 31.308 31.823 -0.040 0.000 0.726 60 V HN 0.367 nan 8.190 nan 0.000 0.507 61 R N -0.503 119.816 120.500 -0.303 0.000 2.052 61 R HA 0.074 4.414 4.340 -0.000 0.000 0.224 61 R C 2.483 178.682 176.300 -0.167 0.000 1.149 61 R CA 0.948 56.787 56.100 -0.434 0.000 0.962 61 R CB -0.286 29.630 30.300 -0.639 0.000 0.856 61 R HN 0.388 nan 8.270 nan 0.000 0.433 62 R N 0.807 121.208 120.500 -0.165 0.000 2.200 62 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 62 R C 2.155 178.438 176.300 -0.027 0.000 1.127 62 R CA 0.994 57.016 56.100 -0.130 0.000 0.989 62 R CB -0.611 29.593 30.300 -0.160 0.000 0.869 62 R HN 0.338 nan 8.270 nan 0.000 0.459 63 I N -0.036 120.568 120.570 0.056 0.000 2.060 63 I HA -0.312 3.858 4.170 -0.000 0.000 0.233 63 I C 1.732 177.932 176.117 0.139 0.000 1.054 63 I CA 1.499 62.880 61.300 0.134 0.000 1.318 63 I CB -0.631 37.542 38.000 0.288 0.000 1.054 63 I HN 0.008 nan 8.210 nan 0.000 0.395 64 Y N 1.653 121.948 120.300 -0.009 0.000 2.716 64 Y HA 0.052 4.602 4.550 -0.000 0.000 0.302 64 Y C 1.595 177.511 175.900 0.027 0.000 1.160 64 Y CA 0.447 58.552 58.100 0.008 0.000 1.362 64 Y CB -1.390 37.098 38.460 0.046 0.000 0.988 64 Y HN 0.407 nan 8.280 nan 0.000 0.546 65 G N 0.581 109.472 108.800 0.150 0.000 2.370 65 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.295 65 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.295 65 G C -0.682 174.303 174.900 0.142 0.000 1.045 65 G CA 0.164 45.321 45.100 0.094 0.000 1.199 65 G HN 0.180 nan 8.290 nan 0.000 0.513 66 V N 2.399 122.393 119.914 0.134 0.000 2.680 66 V HA 0.609 4.729 4.120 -0.000 0.000 0.309 66 V C 0.679 176.855 176.094 0.137 0.000 1.052 66 V CA -1.385 61.035 62.300 0.199 0.000 0.908 66 V CB 1.888 33.919 31.823 0.347 0.000 1.001 66 V HN 0.389 nan 8.190 nan 0.000 0.431 67 L N 1.990 123.319 121.223 0.177 0.000 2.468 67 L HA 0.350 4.690 4.340 -0.000 0.000 0.254 67 L C 1.648 178.633 176.870 0.192 0.000 1.171 67 L CA 0.280 55.229 54.840 0.181 0.000 0.809 67 L CB 0.458 42.630 42.059 0.188 0.000 1.155 67 L HN 0.857 nan 8.230 nan 0.000 0.473 68 E N 1.366 121.676 120.200 0.184 0.000 2.023 68 E HA -0.229 4.120 4.350 -0.000 0.000 0.196 68 E C 2.034 178.769 176.600 0.226 0.000 1.003 68 E CA 1.755 58.283 56.400 0.213 0.000 0.809 68 E CB 0.037 29.846 29.700 0.181 0.000 0.755 68 E HN 0.436 nan 8.360 nan 0.000 0.449 69 R N 0.404 120.991 120.500 0.145 0.000 2.094 69 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 69 R C 2.526 178.851 176.300 0.041 0.000 1.137 69 R CA 2.307 58.456 56.100 0.082 0.000 0.943 69 R CB -0.649 29.681 30.300 0.050 0.000 0.850 69 R HN 0.402 nan 8.270 nan 0.000 0.433 70 Q N -1.247 118.578 119.800 0.042 0.000 2.061 70 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 70 Q C 1.926 177.851 176.000 -0.125 0.000 0.984 70 Q CA 2.076 57.833 55.803 -0.077 0.000 0.846 70 Q CB -0.288 28.450 28.738 -0.000 0.000 0.902 70 Q HN 0.386 nan 8.270 nan 0.000 0.421 71 F N 0.925 120.890 119.950 0.025 0.000 2.069 71 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 71 F C 2.298 178.191 175.800 0.155 0.000 1.113 71 F CA 1.795 59.924 58.000 0.215 0.000 1.214 71 F CB -0.167 38.978 39.000 0.243 0.000 0.978 71 F HN -0.017 nan 8.300 nan 0.000 0.474 72 R N 0.117 120.719 120.500 0.169 0.000 2.119 72 R HA -0.252 4.088 4.340 -0.000 0.000 0.246 72 R C 1.862 178.052 176.300 -0.184 0.000 1.146 72 R CA 1.978 58.011 56.100 -0.112 0.000 0.962 72 R CB -0.691 29.558 30.300 -0.084 0.000 0.863 72 R HN 0.334 nan 8.270 nan 0.000 0.442 73 N N -0.506 118.082 118.700 -0.186 0.000 2.149 73 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 73 N C 1.355 176.737 175.510 -0.213 0.000 1.019 73 N CA 1.252 54.164 53.050 -0.229 0.000 0.857 73 N CB -0.357 37.958 38.487 -0.287 0.000 0.997 73 N HN 0.229 nan 8.380 nan 0.000 0.426 74 Y N -0.276 119.912 120.300 -0.186 0.000 2.207 74 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 74 Y C 2.233 178.006 175.900 -0.211 0.000 1.156 74 Y CA 0.829 58.793 58.100 -0.226 0.000 1.182 74 Y CB -0.940 37.311 38.460 -0.348 0.000 0.979 74 Y HN 0.261 nan 8.280 nan 0.000 0.521 75 Y N 0.651 120.813 120.300 -0.231 0.000 2.184 75 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 75 Y C 2.611 178.416 175.900 -0.158 0.000 1.129 75 Y CA 1.719 59.694 58.100 -0.209 0.000 1.144 75 Y CB -0.193 38.094 38.460 -0.288 0.000 0.995 75 Y HN -0.016 nan 8.280 nan 0.000 0.513 76 K N 0.414 120.572 120.400 -0.403 0.000 2.113 76 K HA -0.298 4.022 4.320 -0.000 0.000 0.208 76 K C 1.974 178.389 176.600 -0.310 0.000 1.047 76 K CA 2.029 58.054 56.287 -0.437 0.000 0.928 76 K CB -0.137 32.203 32.500 -0.267 0.000 0.716 76 K HN 0.463 nan 8.250 nan 0.000 0.446 77 E N -0.046 120.036 120.200 -0.197 0.000 2.112 77 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 77 E C 1.509 178.036 176.600 -0.120 0.000 0.979 77 E CA 0.976 57.301 56.400 -0.125 0.000 0.814 77 E CB -0.110 29.556 29.700 -0.057 0.000 0.762 77 E HN 0.335 nan 8.360 nan 0.000 0.460 78 A N 0.439 123.188 122.820 -0.118 0.000 2.234 78 A HA 0.010 4.329 4.320 -0.000 0.000 0.216 78 A C 2.120 179.645 177.584 -0.099 0.000 1.167 78 A CA 1.555 53.551 52.037 -0.069 0.000 0.698 78 A CB -0.664 18.355 19.000 0.033 0.000 0.779 78 A HN 0.429 nan 8.150 nan 0.000 0.475 79 A N 0.233 122.934 122.820 -0.198 0.000 1.859 79 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 79 A C 2.121 179.641 177.584 -0.107 0.000 1.238 79 A CA 1.048 52.980 52.037 -0.175 0.000 0.613 79 A CB -0.562 18.270 19.000 -0.280 0.000 0.904 79 A HN 0.527 nan 8.150 nan 0.000 0.457 80 R N 0.240 120.672 120.500 -0.114 0.000 2.119 80 R HA -0.113 4.227 4.340 -0.000 0.000 0.246 80 R C -0.065 176.200 176.300 -0.058 0.000 1.146 80 R CA 1.103 57.156 56.100 -0.079 0.000 0.962 80 R CB -0.893 29.360 30.300 -0.079 0.000 0.863 80 R HN 0.406 nan 8.270 nan 0.000 0.442 81 L N 3.434 124.622 121.223 -0.058 0.000 2.698 81 L HA 0.000 4.340 4.340 -0.000 0.000 0.272 81 L C 0.296 177.146 176.870 -0.034 0.000 1.154 81 L CA 0.439 55.253 54.840 -0.042 0.000 0.964 81 L CB -0.039 41.995 42.059 -0.042 0.000 1.272 81 L HN 0.263 nan 8.230 nan 0.000 0.483 82 K N 3.287 123.671 120.400 -0.027 0.000 2.430 82 K HA 0.304 4.624 4.320 -0.000 0.000 0.280 82 K C 0.454 177.044 176.600 -0.016 0.000 1.063 82 K CA 0.668 56.943 56.287 -0.019 0.000 1.071 82 K CB 0.319 32.809 32.500 -0.016 0.000 0.899 82 K HN 0.866 nan 8.250 nan 0.000 0.473 83 G N 2.768 111.561 108.800 -0.012 0.000 2.361 83 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.331 83 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.331 83 G C -1.196 173.700 174.900 -0.006 0.000 1.324 83 G CA -1.056 44.039 45.100 -0.009 0.000 0.984 83 G HN 0.722 nan 8.290 nan 0.000 0.586 84 N N -0.034 118.661 118.700 -0.009 0.000 2.315 84 N HA 0.197 4.937 4.740 -0.000 0.000 0.270 84 N C 1.808 177.307 175.510 -0.019 0.000 1.329 84 N CA 1.236 54.279 53.050 -0.011 0.000 0.860 84 N CB 0.559 39.028 38.487 -0.030 0.000 1.095 84 N HN 0.590 nan 8.380 nan 0.000 0.487 85 T N 1.851 116.409 114.554 0.008 0.000 2.833 85 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 85 T C 1.788 176.495 174.700 0.013 0.000 1.054 85 T CA 1.198 63.321 62.100 0.038 0.000 1.135 85 T CB -0.589 68.350 68.868 0.117 0.000 0.869 85 T HN 0.689 nan 8.240 nan 0.000 0.466 86 G N 1.880 110.629 108.800 -0.084 0.000 2.604 86 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 86 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 86 G C 1.382 176.216 174.900 -0.110 0.000 1.265 86 G CA 1.314 46.312 45.100 -0.169 0.000 0.804 86 G HN 0.557 nan 8.290 nan 0.000 0.579 87 E N 1.398 121.529 120.200 -0.115 0.000 2.065 87 E HA -0.248 4.102 4.350 -0.000 0.000 0.201 87 E C 2.262 178.813 176.600 -0.080 0.000 1.016 87 E CA 1.967 58.311 56.400 -0.092 0.000 0.818 87 E CB -0.659 28.992 29.700 -0.082 0.000 0.749 87 E HN 0.357 nan 8.360 nan 0.000 0.453 88 N N 0.271 118.934 118.700 -0.062 0.000 2.089 88 N HA -0.237 4.503 4.740 -0.000 0.000 0.198 88 N C 1.851 177.318 175.510 -0.072 0.000 1.017 88 N CA 1.742 54.759 53.050 -0.056 0.000 0.880 88 N CB -0.765 37.700 38.487 -0.036 0.000 1.042 88 N HN 0.341 nan 8.380 nan 0.000 0.446 89 L N 1.345 122.532 121.223 -0.061 0.000 1.971 89 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 89 L C 2.193 178.963 176.870 -0.167 0.000 1.072 89 L CA 1.513 56.292 54.840 -0.101 0.000 0.758 89 L CB -0.935 41.089 42.059 -0.059 0.000 0.889 89 L HN 0.161 nan 8.230 nan 0.000 0.433 90 L N -0.223 120.921 121.223 -0.130 0.000 1.990 90 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 90 L C 2.752 179.533 176.870 -0.149 0.000 1.072 90 L CA 1.572 56.325 54.840 -0.146 0.000 0.755 90 L CB -1.165 40.834 42.059 -0.100 0.000 0.889 90 L HN 0.461 nan 8.230 nan 0.000 0.432 91 A N -0.398 122.345 122.820 -0.129 0.000 2.032 91 A HA -0.193 4.126 4.320 -0.000 0.000 0.221 91 A C 2.241 179.767 177.584 -0.096 0.000 1.165 91 A CA 1.425 53.395 52.037 -0.112 0.000 0.645 91 A CB -0.540 18.403 19.000 -0.094 0.000 0.807 91 A HN 0.325 nan 8.150 nan 0.000 0.453 92 L N -0.894 120.238 121.223 -0.152 0.000 2.072 92 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 92 L C 2.495 179.164 176.870 -0.335 0.000 1.079 92 L CA 1.532 56.246 54.840 -0.209 0.000 0.752 92 L CB -1.133 40.783 42.059 -0.238 0.000 0.906 92 L HN 0.433 nan 8.230 nan 0.000 0.436 93 L N -0.897 120.084 121.223 -0.403 0.000 2.072 93 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 93 L C 2.486 179.400 176.870 0.074 0.000 1.079 93 L CA 0.706 55.307 54.840 -0.399 0.000 0.752 93 L CB -0.438 41.171 42.059 -0.751 0.000 0.906 93 L HN 0.143 nan 8.230 nan 0.000 0.436 94 E N 0.842 121.115 120.200 0.122 0.000 2.017 94 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 94 E C 2.221 178.971 176.600 0.250 0.000 0.997 94 E CA 1.466 58.011 56.400 0.242 0.000 0.804 94 E CB -0.635 29.090 29.700 0.041 0.000 0.757 94 E HN 0.318 nan 8.360 nan 0.000 0.448 95 G N 0.663 109.577 108.800 0.190 0.000 2.537 95 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 95 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 95 G C 0.782 175.782 174.900 0.165 0.000 1.111 95 G CA 0.290 45.534 45.100 0.240 0.000 0.748 95 G HN 0.155 nan 8.290 nan 0.000 0.564 96 R N 0.347 120.941 120.500 0.157 0.000 2.502 96 R HA 0.105 4.445 4.340 -0.000 0.000 0.292 96 R C 1.619 178.050 176.300 0.218 0.000 0.998 96 R CA -0.458 55.746 56.100 0.173 0.000 1.056 96 R CB 0.274 30.682 30.300 0.181 0.000 0.939 96 R HN 0.127 nan 8.270 nan 0.000 0.411 97 L N 4.579 125.938 121.223 0.226 0.000 1.997 97 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 97 L C 1.631 178.621 176.870 0.200 0.000 1.074 97 L CA 2.315 57.288 54.840 0.222 0.000 0.763 97 L CB -0.608 41.586 42.059 0.227 0.000 0.890 97 L HN 0.804 nan 8.230 nan 0.000 0.434 98 D N -0.710 119.805 120.400 0.192 0.000 2.218 98 D HA -0.269 4.371 4.640 -0.000 0.000 0.194 98 D C 1.983 178.375 176.300 0.154 0.000 1.007 98 D CA 1.432 55.532 54.000 0.166 0.000 0.879 98 D CB -0.154 40.746 40.800 0.167 0.000 0.918 98 D HN 0.481 nan 8.370 nan 0.000 0.449 99 N N -0.528 118.268 118.700 0.160 0.000 2.278 99 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 99 N C 2.010 177.644 175.510 0.208 0.000 1.023 99 N CA 0.513 53.639 53.050 0.127 0.000 0.862 99 N CB 0.006 38.540 38.487 0.077 0.000 1.003 99 N HN 0.022 nan 8.380 nan 0.000 0.431 100 V N 1.376 121.433 119.914 0.240 0.000 2.370 100 V HA -0.234 3.886 4.120 -0.000 0.000 0.252 100 V C 2.495 178.675 176.094 0.144 0.000 1.068 100 V CA 1.396 63.847 62.300 0.252 0.000 1.061 100 V CB -0.572 31.444 31.823 0.321 0.000 0.656 100 V HN 0.087 nan 8.190 nan 0.000 0.455 101 V N -0.971 119.044 119.914 0.167 0.000 2.244 101 V HA -0.276 3.844 4.120 -0.000 0.000 0.244 101 V C 2.140 178.290 176.094 0.094 0.000 1.042 101 V CA 2.405 64.807 62.300 0.169 0.000 1.006 101 V CB -0.912 31.054 31.823 0.238 0.000 0.641 101 V HN 0.602 nan 8.190 nan 0.000 0.446 102 Y N 2.736 123.051 120.300 0.025 0.000 2.014 102 Y HA -0.384 4.166 4.550 -0.000 0.000 0.272 102 Y C 2.865 178.701 175.900 -0.105 0.000 1.164 102 Y CA 2.777 60.864 58.100 -0.020 0.000 1.114 102 Y CB -0.593 37.843 38.460 -0.040 0.000 0.961 102 Y HN 0.279 nan 8.280 nan 0.000 0.489 103 R N 0.406 120.861 120.500 -0.074 0.000 2.276 103 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 103 R C 0.721 176.788 176.300 -0.389 0.000 1.161 103 R CA 1.832 57.790 56.100 -0.236 0.000 1.007 103 R CB -0.916 29.372 30.300 -0.020 0.000 0.867 103 R HN 0.426 nan 8.270 nan 0.000 0.472 104 M N 1.156 120.498 119.600 -0.429 0.000 3.462 104 M HA 0.219 4.699 4.480 -0.000 0.000 0.219 104 M C 0.589 176.406 176.300 -0.805 0.000 1.207 104 M CA 0.310 55.243 55.300 -0.612 0.000 1.284 104 M CB 1.356 33.543 32.600 -0.688 0.000 1.160 104 M HN 0.561 nan 8.290 nan 0.000 0.598 105 G N 0.776 109.266 108.800 -0.518 0.000 2.746 105 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.236 105 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.236 105 G C 0.089 174.914 174.900 -0.125 0.000 1.172 105 G CA 0.184 45.089 45.100 -0.325 0.000 0.736 105 G HN 0.469 nan 8.290 nan 0.000 0.519 106 F N 2.304 122.174 119.950 -0.133 0.000 2.563 106 F HA 0.474 5.001 4.527 -0.000 0.000 0.363 106 F C 1.403 177.156 175.800 -0.078 0.000 1.123 106 F CA -0.001 57.951 58.000 -0.081 0.000 1.307 106 F CB -0.422 38.555 39.000 -0.039 0.000 1.115 106 F HN 1.413 nan 8.300 nan 0.000 0.592 107 G N 1.152 110.053 108.800 0.168 0.000 3.068 107 G HA2 0.144 4.104 3.960 -0.000 0.000 0.685 107 G HA3 0.144 4.104 3.960 -0.000 0.000 0.685 107 G C 0.516 175.479 174.900 0.105 0.000 1.142 107 G CA -0.366 44.818 45.100 0.140 0.000 0.977 107 G HN 1.273 nan 8.290 nan 0.000 0.567 108 A N 1.831 124.729 122.820 0.130 0.000 2.072 108 A HA 0.566 4.886 4.320 -0.000 0.000 0.216 108 A C 1.553 179.361 177.584 0.373 0.000 1.156 108 A CA 2.344 54.469 52.037 0.146 0.000 0.701 108 A CB 0.252 19.313 19.000 0.102 0.000 0.816 108 A HN 2.158 nan 8.150 nan 0.000 0.458 109 T N -2.343 112.435 114.554 0.374 0.000 2.916 109 T HA 0.405 4.755 4.350 -0.000 0.000 0.305 109 T C 0.599 175.382 174.700 0.138 0.000 1.119 109 T CA -0.659 61.596 62.100 0.258 0.000 1.008 109 T CB 1.106 70.040 68.868 0.110 0.000 1.129 109 T HN 0.281 nan 8.240 nan 0.000 0.480 110 R N 2.017 122.341 120.500 -0.293 0.000 2.159 110 R HA -0.050 4.290 4.340 -0.000 0.000 0.237 110 R C 2.390 178.677 176.300 -0.022 0.000 1.131 110 R CA 1.409 57.387 56.100 -0.204 0.000 0.982 110 R CB -0.392 29.665 30.300 -0.405 0.000 0.868 110 R HN 0.695 nan 8.270 nan 0.000 0.453 111 A N 1.210 124.022 122.820 -0.013 0.000 1.930 111 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 111 A C 2.043 179.656 177.584 0.049 0.000 1.175 111 A CA 1.459 53.513 52.037 0.028 0.000 0.627 111 A CB -0.315 18.701 19.000 0.026 0.000 0.815 111 A HN 0.430 nan 8.150 nan 0.000 0.443 112 E N -0.078 120.160 120.200 0.063 0.000 2.112 112 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 112 E C 2.046 178.687 176.600 0.068 0.000 0.979 112 E CA 0.824 57.259 56.400 0.057 0.000 0.814 112 E CB -0.269 29.474 29.700 0.071 0.000 0.762 112 E HN 0.482 nan 8.360 nan 0.000 0.460 113 A N 2.307 125.198 122.820 0.118 0.000 1.986 113 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 113 A C 2.234 179.880 177.584 0.104 0.000 1.171 113 A CA 1.659 53.780 52.037 0.141 0.000 0.640 113 A CB -0.744 18.375 19.000 0.199 0.000 0.811 113 A HN 0.315 nan 8.150 nan 0.000 0.451 114 R N -0.299 120.256 120.500 0.090 0.000 2.103 114 R HA -0.284 4.056 4.340 -0.000 0.000 0.234 114 R C 2.374 178.726 176.300 0.087 0.000 1.132 114 R CA 2.294 58.451 56.100 0.095 0.000 0.925 114 R CB -0.601 29.754 30.300 0.091 0.000 0.842 114 R HN 0.617 nan 8.270 nan 0.000 0.430 115 Q N 0.506 120.326 119.800 0.032 0.000 2.096 115 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 115 Q C 2.286 178.223 176.000 -0.105 0.000 0.993 115 Q CA 2.526 58.274 55.803 -0.093 0.000 0.862 115 Q CB -0.257 28.344 28.738 -0.228 0.000 0.915 115 Q HN 0.528 nan 8.270 nan 0.000 0.416 116 L N -0.658 120.537 121.223 -0.046 0.000 1.955 116 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 116 L C 2.408 179.313 176.870 0.058 0.000 1.072 116 L CA 1.501 56.333 54.840 -0.012 0.000 0.755 116 L CB -0.967 41.097 42.059 0.009 0.000 0.888 116 L HN 0.183 nan 8.230 nan 0.000 0.432 117 V N -0.425 119.536 119.914 0.079 0.000 2.219 117 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 117 V C 2.754 178.913 176.094 0.107 0.000 1.053 117 V CA 2.272 64.621 62.300 0.082 0.000 1.009 117 V CB -0.966 30.913 31.823 0.092 0.000 0.636 117 V HN 0.591 nan 8.190 nan 0.000 0.445 118 S N -0.028 115.769 115.700 0.161 0.000 2.380 118 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 118 S C 1.612 176.308 174.600 0.159 0.000 1.043 118 S CA 2.038 60.342 58.200 0.173 0.000 1.038 118 S CB -0.604 62.734 63.200 0.231 0.000 0.872 118 S HN 0.785 nan 8.310 nan 0.000 0.456 119 H N 1.955 121.034 119.070 0.016 0.000 2.669 119 H HA 0.362 4.918 4.556 -0.000 0.000 0.297 119 H C 0.909 176.235 175.328 -0.003 0.000 1.071 119 H CA 0.357 56.409 56.048 0.007 0.000 1.182 119 H CB -0.117 29.649 29.762 0.006 0.000 1.343 119 H HN 0.285 nan 8.280 nan 0.000 0.582 120 K N -1.639 118.812 120.400 0.084 0.000 3.445 120 K HA -0.292 4.028 4.320 -0.000 0.000 0.316 120 K C 1.496 178.111 176.600 0.025 0.000 1.278 120 K CA 0.870 57.178 56.287 0.035 0.000 0.976 120 K CB -1.851 30.660 32.500 0.017 0.000 1.238 120 K HN 0.499 nan 8.250 nan 0.000 0.430 121 A N 0.677 123.523 122.820 0.043 0.000 2.019 121 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 121 A C 1.092 178.655 177.584 -0.034 0.000 1.164 121 A CA 0.852 52.888 52.037 -0.002 0.000 0.644 121 A CB -0.081 18.913 19.000 -0.010 0.000 0.805 121 A HN 0.248 nan 8.150 nan 0.000 0.449 122 I N -0.789 119.772 120.570 -0.014 0.000 2.499 122 I HA 0.467 4.637 4.170 -0.000 0.000 0.296 122 I C 0.005 176.103 176.117 -0.032 0.000 0.992 122 I CA -0.160 61.129 61.300 -0.018 0.000 1.297 122 I CB 1.134 39.146 38.000 0.019 0.000 1.410 122 I HN 0.356 nan 8.210 nan 0.000 0.507 123 M N 5.770 125.352 119.600 -0.029 0.000 2.267 123 M HA 0.527 5.007 4.480 -0.000 0.000 0.289 123 M C -1.888 174.392 176.300 -0.032 0.000 1.043 123 M CA -0.486 54.790 55.300 -0.040 0.000 0.928 123 M CB 1.903 34.485 32.600 -0.029 0.000 1.613 123 M HN 0.260 nan 8.290 nan 0.000 0.450 124 V N 4.644 124.512 119.914 -0.077 0.000 2.513 124 V HA 0.378 4.498 4.120 -0.000 0.000 0.299 124 V C 0.450 176.528 176.094 -0.027 0.000 1.035 124 V CA -0.505 61.758 62.300 -0.062 0.000 0.889 124 V CB 1.465 33.186 31.823 -0.171 0.000 0.988 124 V HN 1.092 nan 8.190 nan 0.000 0.440 125 N N 2.762 121.471 118.700 0.015 0.000 2.696 125 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 125 N C 1.046 176.566 175.510 0.017 0.000 1.090 125 N CA 1.899 54.966 53.050 0.028 0.000 0.716 125 N CB -0.924 37.587 38.487 0.041 0.000 1.020 125 N HN 1.565 nan 8.380 nan 0.000 0.548 126 G N -1.935 106.870 108.800 0.009 0.000 2.241 126 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 126 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 126 G C 0.132 175.028 174.900 -0.006 0.000 0.998 126 G CA 0.392 45.495 45.100 0.004 0.000 0.621 126 G HN 0.522 nan 8.290 nan 0.000 0.519 127 R N 0.059 120.550 120.500 -0.016 0.000 2.562 127 R HA 0.588 4.928 4.340 -0.000 0.000 0.298 127 R C 0.075 176.341 176.300 -0.057 0.000 0.961 127 R CA -0.480 55.604 56.100 -0.027 0.000 0.881 127 R CB 2.593 32.883 30.300 -0.016 0.000 1.159 127 R HN 0.300 nan 8.270 nan 0.000 0.450 128 V N 3.832 123.717 119.914 -0.048 0.000 2.843 128 V HA 0.204 4.324 4.120 -0.000 0.000 0.305 128 V C -0.515 175.524 176.094 -0.093 0.000 1.065 128 V CA 0.294 62.558 62.300 -0.060 0.000 1.116 128 V CB 1.238 33.041 31.823 -0.033 0.000 0.968 128 V HN 0.447 nan 8.190 nan 0.000 0.487 129 V N 6.057 125.900 119.914 -0.119 0.000 2.733 129 V HA 0.419 4.539 4.120 -0.000 0.000 0.306 129 V C -0.045 176.009 176.094 -0.065 0.000 1.084 129 V CA -0.170 62.036 62.300 -0.156 0.000 0.905 129 V CB 1.862 33.425 31.823 -0.434 0.000 1.010 129 V HN 1.054 nan 8.190 nan 0.000 0.424 130 N N 2.761 121.456 118.700 -0.009 0.000 2.197 130 N HA 0.241 4.981 4.740 -0.000 0.000 0.201 130 N C -0.111 175.442 175.510 0.071 0.000 1.148 130 N CA 0.001 53.074 53.050 0.037 0.000 0.883 130 N CB 0.281 38.790 38.487 0.036 0.000 1.012 130 N HN 0.558 nan 8.380 nan 0.000 0.507 131 I N 1.370 121.994 120.570 0.090 0.000 2.308 131 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 131 I C 1.332 177.559 176.117 0.182 0.000 1.078 131 I CA -0.436 60.951 61.300 0.144 0.000 1.292 131 I CB 1.056 39.169 38.000 0.189 0.000 1.423 131 I HN 0.215 nan 8.210 nan 0.000 0.493 132 A N 4.337 127.255 122.820 0.162 0.000 1.865 132 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 132 A C 2.293 180.011 177.584 0.223 0.000 1.191 132 A CA 2.180 54.325 52.037 0.179 0.000 0.623 132 A CB -0.809 18.290 19.000 0.164 0.000 0.826 132 A HN 0.722 nan 8.150 nan 0.000 0.444 133 S N -1.596 114.235 115.700 0.218 0.000 2.520 133 S HA -0.161 4.309 4.470 -0.000 0.000 0.249 133 S C 0.635 175.366 174.600 0.217 0.000 0.983 133 S CA 0.519 58.861 58.200 0.237 0.000 0.958 133 S CB -0.937 62.386 63.200 0.205 0.000 0.750 133 S HN 0.508 nan 8.310 nan 0.000 0.527 134 Y N 3.547 123.904 120.300 0.095 0.000 2.865 134 Y HA -0.057 4.493 4.550 -0.000 0.000 0.338 134 Y C 0.738 176.667 175.900 0.048 0.000 1.269 134 Y CA -0.037 58.100 58.100 0.062 0.000 1.585 134 Y CB 0.174 38.664 38.460 0.051 0.000 1.224 134 Y HN 0.285 nan 8.280 nan 0.000 0.554 135 Q N 5.243 124.870 119.800 -0.288 0.000 2.297 135 Q HA 0.275 4.615 4.340 -0.000 0.000 0.267 135 Q C -1.209 174.677 176.000 -0.191 0.000 1.006 135 Q CA -0.453 55.239 55.803 -0.186 0.000 0.896 135 Q CB 0.652 29.266 28.738 -0.207 0.000 1.186 135 Q HN 0.632 nan 8.270 nan 0.000 0.392 136 V N 5.146 124.997 119.914 -0.106 0.000 2.247 136 V HA 0.115 4.235 4.120 -0.000 0.000 0.262 136 V C 0.094 175.772 176.094 -0.695 0.000 1.096 136 V CA -0.435 61.725 62.300 -0.233 0.000 0.895 136 V CB 0.216 31.934 31.823 -0.175 0.000 1.141 136 V HN 0.873 nan 8.190 nan 0.000 0.478 137 S N 6.448 121.894 115.700 -0.423 0.000 2.612 137 S HA 0.322 4.792 4.470 -0.000 0.000 0.253 137 S C -2.062 172.270 174.600 -0.448 0.000 1.346 137 S CA -0.817 57.164 58.200 -0.366 0.000 0.976 137 S CB -0.050 63.060 63.200 -0.150 0.000 0.949 137 S HN 0.560 nan 8.310 nan 0.000 0.584 138 P HA 0.233 nan 4.420 nan 0.000 0.271 138 P C -0.300 177.108 177.300 0.179 0.000 1.244 138 P CA 0.035 63.314 63.100 0.299 0.000 0.793 138 P CB 0.005 31.869 31.700 0.274 0.000 0.984 139 N N -2.620 116.231 118.700 0.251 0.000 2.946 139 N HA -0.167 4.573 4.740 -0.000 0.000 0.228 139 N C -0.419 175.176 175.510 0.143 0.000 0.873 139 N CA 1.654 54.799 53.050 0.159 0.000 1.029 139 N CB -2.267 36.279 38.487 0.099 0.000 1.047 139 N HN 0.527 nan 8.380 nan 0.000 0.612 140 D N 0.942 121.424 120.400 0.136 0.000 2.472 140 D HA 0.159 4.799 4.640 -0.000 0.000 0.248 140 D C 0.346 176.734 176.300 0.146 0.000 1.174 140 D CA 0.215 54.275 54.000 0.100 0.000 0.883 140 D CB 0.507 41.316 40.800 0.014 0.000 1.149 140 D HN 0.260 nan 8.370 nan 0.000 0.488 141 V N 1.250 121.227 119.914 0.104 0.000 2.364 141 V HA 0.474 4.594 4.120 -0.000 0.000 0.272 141 V C 0.499 176.648 176.094 0.091 0.000 1.036 141 V CA -0.924 61.434 62.300 0.097 0.000 0.880 141 V CB 0.932 32.797 31.823 0.071 0.000 0.991 141 V HN 0.267 nan 8.190 nan 0.000 0.460 142 V N 2.618 122.600 119.914 0.115 0.000 2.966 142 V HA 1.061 5.181 4.120 -0.000 0.000 0.317 142 V C 0.226 176.423 176.094 0.172 0.000 1.070 142 V CA 0.516 62.896 62.300 0.133 0.000 1.008 142 V CB 1.205 33.129 31.823 0.168 0.000 1.070 142 V HN 1.666 nan 8.190 nan 0.000 0.457 143 S N 2.141 117.948 115.700 0.178 0.000 2.806 143 S HA 0.653 5.123 4.470 -0.000 0.000 0.294 143 S C -1.267 173.326 174.600 -0.012 0.000 1.239 143 S CA -0.772 57.514 58.200 0.143 0.000 1.052 143 S CB 0.650 63.893 63.200 0.071 0.000 1.332 143 S HN 0.974 nan 8.310 nan 0.000 0.516 144 I N 1.054 121.558 120.570 -0.109 0.000 2.686 144 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 144 I C -0.089 175.971 176.117 -0.095 0.000 1.114 144 I CA -0.897 60.306 61.300 -0.161 0.000 1.038 144 I CB 2.214 40.027 38.000 -0.311 0.000 1.238 144 I HN 0.573 nan 8.210 nan 0.000 0.420 145 R N 2.744 123.201 120.500 -0.072 0.000 2.566 145 R HA -0.104 4.236 4.340 -0.000 0.000 0.273 145 R C 0.829 177.099 176.300 -0.049 0.000 0.981 145 R CA 0.169 56.241 56.100 -0.048 0.000 1.091 145 R CB 0.407 30.685 30.300 -0.036 0.000 0.924 145 R HN 0.582 nan 8.270 nan 0.000 0.411 146 E N 2.081 122.260 120.200 -0.035 0.000 2.455 146 E HA -0.173 4.177 4.350 -0.000 0.000 0.202 146 E C 0.091 176.673 176.600 -0.030 0.000 1.045 146 E CA 1.374 57.755 56.400 -0.030 0.000 0.872 146 E CB 0.208 29.896 29.700 -0.020 0.000 0.792 146 E HN 0.325 nan 8.360 nan 0.000 0.542 147 K N -1.334 119.048 120.400 -0.030 0.000 2.440 147 K HA 0.353 4.673 4.320 -0.000 0.000 0.206 147 K C 0.212 176.793 176.600 -0.031 0.000 1.025 147 K CA 0.505 56.776 56.287 -0.025 0.000 1.135 147 K CB 1.344 33.834 32.500 -0.018 0.000 0.856 147 K HN 0.083 nan 8.250 nan 0.000 0.502 148 A N -0.148 122.644 122.820 -0.046 0.000 2.653 148 A HA 0.118 4.438 4.320 -0.000 0.000 0.231 148 A C 0.927 178.461 177.584 -0.084 0.000 1.146 148 A CA -0.348 51.655 52.037 -0.057 0.000 1.024 148 A CB 0.186 19.152 19.000 -0.055 0.000 1.202 148 A HN 0.055 nan 8.150 nan 0.000 0.543 149 K N 0.593 120.942 120.400 -0.086 0.000 1.987 149 K HA -0.148 4.172 4.320 -0.000 0.000 0.216 149 K C 0.912 177.459 176.600 -0.090 0.000 1.051 149 K CA 1.636 57.859 56.287 -0.107 0.000 0.942 149 K CB -0.147 32.305 32.500 -0.080 0.000 0.722 149 K HN 0.140 nan 8.250 nan 0.000 0.444 150 K N 2.452 122.817 120.400 -0.059 0.000 3.000 150 K HA -0.027 4.293 4.320 -0.000 0.000 0.265 150 K C 1.027 177.602 176.600 -0.042 0.000 1.260 150 K CA 0.161 56.422 56.287 -0.044 0.000 1.209 150 K CB -0.271 32.211 32.500 -0.031 0.000 1.484 150 K HN 0.186 nan 8.250 nan 0.000 0.283 151 Q N -0.518 119.250 119.800 -0.055 0.000 1.755 151 Q HA -0.059 4.281 4.340 -0.000 0.000 0.320 151 Q C 0.804 176.784 176.000 -0.034 0.000 0.959 151 Q CA 1.853 57.629 55.803 -0.047 0.000 0.889 151 Q CB 0.069 28.770 28.738 -0.061 0.000 0.920 151 Q HN 0.383 nan 8.270 nan 0.000 0.421 152 S N -2.304 113.375 115.700 -0.035 0.000 6.612 152 S HA -0.052 4.418 4.470 -0.000 0.000 0.085 152 S C 1.262 175.851 174.600 -0.018 0.000 1.265 152 S CA 0.379 58.565 58.200 -0.022 0.000 1.330 152 S CB -0.891 62.299 63.200 -0.017 0.000 1.817 152 S HN 0.474 nan 8.310 nan 0.000 0.551 153 R N 2.077 122.566 120.500 -0.018 0.000 2.115 153 R HA 0.229 4.569 4.340 -0.000 0.000 0.230 153 R C 2.026 178.324 176.300 -0.003 0.000 1.111 153 R CA 1.631 57.726 56.100 -0.008 0.000 0.976 153 R CB -1.343 28.952 30.300 -0.008 0.000 0.870 153 R HN 0.369 nan 8.270 nan 0.000 0.445 154 V N 2.106 122.007 119.914 -0.023 0.000 2.229 154 V HA -0.262 3.858 4.120 -0.000 0.000 0.243 154 V C 1.782 177.880 176.094 0.005 0.000 1.042 154 V CA 2.254 64.540 62.300 -0.023 0.000 1.000 154 V CB -0.452 31.299 31.823 -0.120 0.000 0.637 154 V HN 0.579 nan 8.190 nan 0.000 0.446 155 K N 1.533 121.920 120.400 -0.022 0.000 2.362 155 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 155 K C 1.886 178.495 176.600 0.015 0.000 1.045 155 K CA 1.949 58.236 56.287 0.001 0.000 0.936 155 K CB -0.765 31.725 32.500 -0.017 0.000 0.747 155 K HN 0.528 nan 8.250 nan 0.000 0.467 156 A N 1.184 124.010 122.820 0.010 0.000 1.984 156 A HA 0.319 4.639 4.320 -0.000 0.000 0.214 156 A C 2.430 180.022 177.584 0.014 0.000 1.173 156 A CA 0.732 52.774 52.037 0.009 0.000 0.673 156 A CB -0.523 18.481 19.000 0.006 0.000 0.830 156 A HN 0.374 nan 8.150 nan 0.000 0.453 157 A N 0.817 123.652 122.820 0.025 0.000 1.902 157 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 157 A C 1.982 179.560 177.584 -0.010 0.000 1.181 157 A CA 1.506 53.554 52.037 0.018 0.000 0.623 157 A CB -0.866 18.158 19.000 0.041 0.000 0.818 157 A HN 0.641 nan 8.150 nan 0.000 0.443 158 L N -0.064 121.168 121.223 0.014 0.000 2.450 158 L HA -0.154 4.186 4.340 -0.000 0.000 0.224 158 L C 2.193 179.043 176.870 -0.034 0.000 1.149 158 L CA 1.488 56.316 54.840 -0.020 0.000 0.816 158 L CB -1.126 40.950 42.059 0.028 0.000 0.932 158 L HN 0.694 nan 8.230 nan 0.000 0.449 159 E N 2.275 122.464 120.200 -0.018 0.000 2.028 159 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 159 E C 2.113 178.697 176.600 -0.027 0.000 0.988 159 E CA 1.465 57.854 56.400 -0.018 0.000 0.799 159 E CB -0.504 29.191 29.700 -0.008 0.000 0.755 159 E HN 0.498 nan 8.360 nan 0.000 0.447 160 L N -0.518 120.690 121.223 -0.026 0.000 2.376 160 L HA 0.250 4.590 4.340 -0.000 0.000 0.219 160 L C 2.365 179.205 176.870 -0.051 0.000 1.133 160 L CA 1.551 56.376 54.840 -0.025 0.000 0.816 160 L CB -1.638 40.417 42.059 -0.006 0.000 0.933 160 L HN 0.233 nan 8.230 nan 0.000 0.449 161 A N 0.701 123.471 122.820 -0.083 0.000 2.125 161 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 161 A C 2.313 179.835 177.584 -0.103 0.000 1.156 161 A CA 1.294 53.254 52.037 -0.129 0.000 0.671 161 A CB -0.558 18.340 19.000 -0.170 0.000 0.794 161 A HN 0.577 nan 8.150 nan 0.000 0.459 162 E N -0.204 119.953 120.200 -0.071 0.000 2.204 162 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 162 E C 1.729 178.300 176.600 -0.049 0.000 0.989 162 E CA 1.501 57.866 56.400 -0.058 0.000 0.824 162 E CB 0.030 29.705 29.700 -0.041 0.000 0.756 162 E HN 0.731 nan 8.360 nan 0.000 0.477 163 Q N -0.074 119.702 119.800 -0.040 0.000 2.200 163 Q HA 0.102 4.442 4.340 -0.000 0.000 0.197 163 Q C 0.310 176.294 176.000 -0.027 0.000 0.953 163 Q CA 0.324 56.113 55.803 -0.024 0.000 0.851 163 Q CB 0.063 28.796 28.738 -0.008 0.000 0.938 163 Q HN -0.038 nan 8.270 nan 0.000 0.488 164 R N 2.497 122.974 120.500 -0.039 0.000 2.480 164 R HA 0.013 4.353 4.340 -0.000 0.000 0.303 164 R C -0.053 176.202 176.300 -0.075 0.000 0.985 164 R CA -0.054 56.019 56.100 -0.046 0.000 1.051 164 R CB -0.271 29.980 30.300 -0.082 0.000 0.935 164 R HN 0.143 nan 8.270 nan 0.000 0.410 165 E N 3.393 123.560 120.200 -0.055 0.000 2.585 165 E HA -0.091 4.259 4.350 -0.000 0.000 0.252 165 E C -0.532 175.992 176.600 -0.125 0.000 0.981 165 E CA 0.525 56.883 56.400 -0.069 0.000 0.943 165 E CB 0.225 29.904 29.700 -0.035 0.000 0.923 165 E HN 0.190 nan 8.360 nan 0.000 0.486 166 K N 6.239 126.550 120.400 -0.148 0.000 2.414 166 K HA 0.124 4.444 4.320 -0.000 0.000 0.272 166 K C -1.915 174.511 176.600 -0.290 0.000 0.993 166 K CA -1.209 54.946 56.287 -0.219 0.000 0.964 166 K CB -0.013 32.371 32.500 -0.193 0.000 0.925 166 K HN 0.535 nan 8.250 nan 0.000 0.487 167 P HA 0.009 nan 4.420 nan 0.000 0.271 167 P C -0.355 176.578 177.300 -0.612 0.000 1.216 167 P CA -0.050 62.569 63.100 -0.803 0.000 0.776 167 P CB 1.093 32.099 31.700 -1.157 0.000 0.881 168 T N 0.513 114.778 114.554 -0.482 0.000 3.015 168 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 168 T C 0.940 175.558 174.700 -0.136 0.000 1.057 168 T CA 0.356 62.337 62.100 -0.198 0.000 1.066 168 T CB -0.313 68.547 68.868 -0.013 0.000 0.959 168 T HN 0.640 nan 8.240 nan 0.000 0.488 169 W N 3.029 124.242 121.300 -0.144 0.000 3.388 169 W HA 0.587 5.247 4.660 -0.000 0.000 0.324 169 W C -0.438 175.914 176.519 -0.278 0.000 1.250 169 W CA -1.103 56.127 57.345 -0.191 0.000 1.809 169 W CB -0.651 28.684 29.460 -0.208 0.000 1.083 169 W HN 0.061 nan 8.180 nan 0.000 0.685 170 L N -1.697 119.187 121.223 -0.564 0.000 2.641 170 L HA 0.551 4.890 4.340 -0.000 0.000 0.261 170 L C -0.686 175.973 176.870 -0.352 0.000 0.926 170 L CA -1.637 52.929 54.840 -0.458 0.000 0.917 170 L CB 0.955 42.649 42.059 -0.607 0.000 1.361 170 L HN -0.060 nan 8.230 nan 0.000 0.417 171 E N 1.721 121.798 120.200 -0.205 0.000 2.342 171 E HA 0.751 5.101 4.350 -0.000 0.000 0.257 171 E C -0.956 175.552 176.600 -0.154 0.000 1.150 171 E CA -0.919 55.385 56.400 -0.161 0.000 0.926 171 E CB 2.437 32.080 29.700 -0.094 0.000 1.074 171 E HN 0.617 nan 8.360 nan 0.000 0.449 172 V N 1.400 121.232 119.914 -0.137 0.000 2.812 172 V HA 0.046 4.165 4.120 -0.000 0.000 0.280 172 V C -1.998 174.040 176.094 -0.094 0.000 1.324 172 V CA -0.656 61.567 62.300 -0.127 0.000 0.933 172 V CB 1.729 33.422 31.823 -0.217 0.000 1.091 172 V HN 0.768 nan 8.190 nan 0.000 0.455 173 D N 5.831 126.204 120.400 -0.045 0.000 2.470 173 D HA 0.573 5.213 4.640 -0.000 0.000 0.226 173 D C 1.350 177.649 176.300 -0.002 0.000 1.196 173 D CA 0.608 54.594 54.000 -0.025 0.000 0.979 173 D CB 1.541 42.337 40.800 -0.007 0.000 1.059 173 D HN 0.891 nan 8.370 nan 0.000 0.515 174 A N 3.433 126.239 122.820 -0.022 0.000 2.054 174 A HA -0.168 4.152 4.320 -0.000 0.000 0.223 174 A C 2.103 179.712 177.584 0.041 0.000 1.169 174 A CA 1.879 53.921 52.037 0.009 0.000 0.655 174 A CB -1.030 17.955 19.000 -0.025 0.000 0.812 174 A HN 0.661 nan 8.150 nan 0.000 0.462 175 G N 0.571 109.383 108.800 0.019 0.000 2.806 175 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 175 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 175 G C 0.677 175.595 174.900 0.031 0.000 1.331 175 G CA 1.215 46.326 45.100 0.018 0.000 0.807 175 G HN 0.687 nan 8.290 nan 0.000 0.644 176 K N 0.920 121.339 120.400 0.033 0.000 2.459 176 K HA 0.491 4.811 4.320 -0.000 0.000 0.218 176 K C 0.072 176.708 176.600 0.060 0.000 1.067 176 K CA -0.923 55.383 56.287 0.031 0.000 1.045 176 K CB 0.490 32.999 32.500 0.016 0.000 1.623 176 K HN 0.168 nan 8.250 nan 0.000 0.509 177 M N 0.365 120.030 119.600 0.108 0.000 2.845 177 M HA -0.234 4.246 4.480 -0.000 0.000 0.168 177 M C -0.550 175.882 176.300 0.220 0.000 1.233 177 M CA 1.085 56.528 55.300 0.237 0.000 0.716 177 M CB -2.034 30.566 32.600 -0.000 0.000 1.211 177 M HN 0.677 nan 8.290 nan 0.000 0.752 178 E N 0.759 121.059 120.200 0.167 0.000 2.683 178 E HA 0.590 4.940 4.350 -0.000 0.000 0.224 178 E C 0.297 176.930 176.600 0.055 0.000 1.046 178 E CA -0.060 56.398 56.400 0.096 0.000 0.811 178 E CB 0.616 30.345 29.700 0.048 0.000 1.296 178 E HN 0.571 nan 8.360 nan 0.000 0.421 179 G N 1.901 110.747 108.800 0.076 0.000 2.377 179 G HA2 0.543 4.503 3.960 -0.000 0.000 0.299 179 G HA3 0.543 4.503 3.960 -0.000 0.000 0.299 179 G C -0.488 174.435 174.900 0.038 0.000 1.150 179 G CA -0.309 44.787 45.100 -0.006 0.000 0.847 179 G HN 0.359 nan 8.290 nan 0.000 0.501 180 T N 0.543 115.106 114.554 0.014 0.000 2.909 180 T HA 0.344 4.694 4.350 -0.000 0.000 0.299 180 T C -1.234 173.528 174.700 0.104 0.000 1.073 180 T CA -0.362 61.780 62.100 0.071 0.000 0.999 180 T CB 1.797 70.686 68.868 0.036 0.000 1.098 180 T HN 0.306 nan 8.240 nan 0.000 0.477 181 F N 3.140 123.111 119.950 0.034 0.000 2.359 181 F HA 0.364 4.891 4.527 -0.000 0.000 0.355 181 F C 1.570 177.416 175.800 0.077 0.000 1.132 181 F CA -0.720 57.325 58.000 0.075 0.000 1.246 181 F CB 0.325 39.387 39.000 0.104 0.000 1.569 181 F HN 0.553 nan 8.300 nan 0.000 0.561 182 K N 2.934 123.314 120.400 -0.034 0.000 2.034 182 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 182 K C -0.124 176.508 176.600 0.054 0.000 1.051 182 K CA 1.776 58.063 56.287 -0.000 0.000 0.931 182 K CB 0.272 32.738 32.500 -0.057 0.000 0.715 182 K HN 0.713 nan 8.250 nan 0.000 0.446 183 R N -1.573 118.928 120.500 0.001 0.000 2.825 183 R HA 0.251 4.591 4.340 -0.000 0.000 0.274 183 R C -1.485 174.835 176.300 0.033 0.000 1.026 183 R CA -1.085 55.071 56.100 0.093 0.000 0.867 183 R CB 0.256 30.603 30.300 0.079 0.000 1.268 183 R HN -0.277 nan 8.270 nan 0.000 0.491 184 K N 2.467 122.962 120.400 0.159 0.000 2.511 184 K HA 0.045 4.364 4.320 -0.000 0.000 0.277 184 K C -1.947 174.560 176.600 -0.156 0.000 1.025 184 K CA -0.646 55.704 56.287 0.104 0.000 1.112 184 K CB 0.175 32.732 32.500 0.094 0.000 0.859 184 K HN 0.505 nan 8.250 nan 0.000 0.485 185 P HA 0.030 nan 4.420 nan 0.000 0.271 185 P C -0.209 176.787 177.300 -0.506 0.000 1.233 185 P CA -0.006 62.510 63.100 -0.974 0.000 0.764 185 P CB 0.737 31.372 31.700 -1.775 0.000 0.825 186 E N 3.704 123.703 120.200 -0.335 0.000 2.227 186 E HA 0.062 4.412 4.350 -0.000 0.000 0.282 186 E C 1.488 177.973 176.600 -0.191 0.000 1.015 186 E CA -0.566 55.720 56.400 -0.190 0.000 0.823 186 E CB 1.081 30.726 29.700 -0.091 0.000 1.081 186 E HN 0.413 nan 8.360 nan 0.000 0.396 187 R N 2.061 122.472 120.500 -0.148 0.000 2.226 187 R HA -0.150 4.190 4.340 -0.000 0.000 0.246 187 R C 1.291 177.550 176.300 -0.067 0.000 1.161 187 R CA 1.890 57.923 56.100 -0.112 0.000 0.997 187 R CB -0.351 29.901 30.300 -0.080 0.000 0.870 187 R HN 0.199 nan 8.270 nan 0.000 0.465 188 S N 1.155 116.824 115.700 -0.051 0.000 2.465 188 S HA -0.098 4.372 4.470 -0.000 0.000 0.241 188 S C 0.180 174.783 174.600 0.005 0.000 1.000 188 S CA 1.371 59.562 58.200 -0.016 0.000 0.964 188 S CB -0.196 62.999 63.200 -0.008 0.000 0.763 188 S HN 0.714 nan 8.310 nan 0.000 0.512 189 D N -0.151 120.246 120.400 -0.004 0.000 3.007 189 D HA 0.180 4.820 4.640 -0.000 0.000 0.363 189 D C -0.999 175.339 176.300 0.063 0.000 1.474 189 D CA -0.370 53.669 54.000 0.065 0.000 0.767 189 D CB -0.279 40.609 40.800 0.147 0.000 1.227 189 D HN 0.084 nan 8.370 nan 0.000 0.471 190 L N 1.551 122.764 121.223 -0.016 0.000 2.272 190 L HA 0.222 4.562 4.340 -0.000 0.000 0.284 190 L C 0.521 177.427 176.870 0.060 0.000 1.045 190 L CA -0.362 54.458 54.840 -0.034 0.000 0.842 190 L CB 1.369 43.370 42.059 -0.096 0.000 1.224 190 L HN -0.042 nan 8.230 nan 0.000 0.430 191 S N 3.798 119.566 115.700 0.113 0.000 3.068 191 S HA 0.376 4.846 4.470 -0.000 0.000 0.358 191 S C 0.389 175.061 174.600 0.120 0.000 1.007 191 S CA 0.560 58.820 58.200 0.101 0.000 1.853 191 S CB -0.704 62.529 63.200 0.055 0.000 1.250 191 S HN 0.784 nan 8.310 nan 0.000 0.639 192 A N 2.847 125.739 122.820 0.120 0.000 2.597 192 A HA 0.416 4.736 4.320 -0.000 0.000 0.302 192 A C -0.698 176.937 177.584 0.085 0.000 0.942 192 A CA -0.846 51.272 52.037 0.135 0.000 0.665 192 A CB 0.349 19.443 19.000 0.157 0.000 1.293 192 A HN 0.526 nan 8.150 nan 0.000 0.415 193 D N 1.168 121.613 120.400 0.074 0.000 2.615 193 D HA 0.190 4.830 4.640 -0.000 0.000 0.236 193 D C 0.361 176.682 176.300 0.036 0.000 1.233 193 D CA -0.329 53.699 54.000 0.047 0.000 0.829 193 D CB 0.167 40.990 40.800 0.038 0.000 1.024 193 D HN 0.488 nan 8.370 nan 0.000 0.490 194 I N 1.425 122.020 120.570 0.042 0.000 2.710 194 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 194 I C -0.153 175.973 176.117 0.015 0.000 1.181 194 I CA 0.179 61.496 61.300 0.028 0.000 1.430 194 I CB 0.321 38.344 38.000 0.037 0.000 1.367 194 I HN 0.088 nan 8.210 nan 0.000 0.577 195 N N 8.068 126.773 118.700 0.009 0.000 3.301 195 N HA 0.024 4.764 4.740 -0.000 0.000 0.289 195 N C 1.101 176.620 175.510 0.015 0.000 1.343 195 N CA -0.221 52.840 53.050 0.019 0.000 1.136 195 N CB 0.434 38.932 38.487 0.019 0.000 1.402 195 N HN 0.580 nan 8.380 nan 0.000 0.516 196 E N 0.445 120.640 120.200 -0.009 0.000 2.136 196 E HA -0.309 4.041 4.350 -0.000 0.000 0.202 196 E C 0.710 177.294 176.600 -0.027 0.000 1.019 196 E CA 1.345 57.724 56.400 -0.035 0.000 0.819 196 E CB -0.367 29.283 29.700 -0.084 0.000 0.739 196 E HN 0.444 nan 8.360 nan 0.000 0.458 197 H N 1.279 120.343 119.070 -0.011 0.000 2.353 197 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 197 H C 2.373 177.680 175.328 -0.034 0.000 1.103 197 H CA 1.639 57.679 56.048 -0.013 0.000 1.293 197 H CB -0.243 29.516 29.762 -0.005 0.000 1.372 197 H HN 0.252 nan 8.280 nan 0.000 0.501 198 L N 0.104 121.381 121.223 0.090 0.000 2.263 198 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 198 L C 2.345 179.180 176.870 -0.058 0.000 1.111 198 L CA 0.898 55.740 54.840 0.004 0.000 0.773 198 L CB -0.464 41.580 42.059 -0.025 0.000 0.906 198 L HN 0.211 nan 8.230 nan 0.000 0.439 199 I N -0.312 120.217 120.570 -0.068 0.000 2.188 199 I HA -0.173 3.997 4.170 -0.000 0.000 0.237 199 I C 2.569 178.558 176.117 -0.214 0.000 1.073 199 I CA 1.059 62.260 61.300 -0.164 0.000 1.359 199 I CB -0.617 37.345 38.000 -0.063 0.000 1.083 199 I HN 0.082 nan 8.210 nan 0.000 0.412 200 V N -0.573 119.262 119.914 -0.132 0.000 2.439 200 V HA -0.288 3.832 4.120 -0.000 0.000 0.253 200 V C 2.020 178.082 176.094 -0.054 0.000 1.074 200 V CA 1.929 64.129 62.300 -0.167 0.000 1.076 200 V CB -1.096 30.756 31.823 0.048 0.000 0.664 200 V HN 0.476 nan 8.190 nan 0.000 0.461 201 E N 0.520 120.722 120.200 0.003 0.000 2.028 201 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 201 E C 2.135 178.743 176.600 0.013 0.000 0.984 201 E CA 1.242 57.661 56.400 0.032 0.000 0.800 201 E CB -0.341 29.376 29.700 0.030 0.000 0.758 201 E HN 0.549 nan 8.360 nan 0.000 0.448 202 L N 0.616 121.808 121.223 -0.051 0.000 2.081 202 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 202 L C 1.418 178.293 176.870 0.009 0.000 1.080 202 L CA 1.750 56.560 54.840 -0.051 0.000 0.754 202 L CB -0.598 41.348 42.059 -0.188 0.000 0.893 202 L HN 0.189 nan 8.230 nan 0.000 0.433 203 Y N 0.474 120.723 120.300 -0.085 0.000 2.550 203 Y HA 0.176 4.726 4.550 -0.000 0.000 0.351 203 Y C 0.525 176.452 175.900 0.044 0.000 1.160 203 Y CA -0.373 57.673 58.100 -0.090 0.000 1.337 203 Y CB -0.235 37.934 38.460 -0.486 0.000 1.196 203 Y HN 0.386 nan 8.280 nan 0.000 0.498 204 S N -1.186 114.633 115.700 0.198 0.000 2.543 204 S HA 0.595 5.065 4.470 -0.000 0.000 0.274 204 S C -1.292 173.374 174.600 0.110 0.000 1.149 204 S CA -1.207 57.092 58.200 0.164 0.000 0.866 204 S CB 2.747 66.046 63.200 0.165 0.000 1.111 204 S HN -0.025 nan 8.310 nan 0.000 0.457 205 K N 0.000 120.453 120.400 0.088 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.322 56.287 0.058 0.000 0.838 205 K CB 0.000 32.528 32.500 0.047 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543