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 2qou_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 Q N 0.081 119.894 119.800 0.021 0.000 3.111 2 Q HA 0.742 5.082 4.340 -0.000 0.000 0.372 2 Q C -0.884 175.129 176.000 0.022 0.000 0.781 2 Q CA -1.016 54.798 55.803 0.018 0.000 0.866 2 Q CB 0.708 29.454 28.738 0.013 0.000 1.351 2 Q HN 0.659 nan 8.270 nan 0.000 0.453 3 K N 0.181 120.587 120.400 0.009 0.000 6.098 3 K HA -0.108 4.212 4.320 -0.000 0.000 0.538 3 K C -0.623 175.980 176.600 0.006 0.000 1.338 3 K CA 0.022 56.306 56.287 -0.005 0.000 1.473 3 K CB -1.458 31.049 32.500 0.011 0.000 1.815 3 K HN 0.345 nan 8.250 nan 0.000 0.359 4 V N 2.529 122.440 119.914 -0.006 0.000 3.178 4 V HA -0.083 4.037 4.120 -0.000 0.000 0.306 4 V C 0.784 176.926 176.094 0.081 0.000 1.107 4 V CA 0.181 62.504 62.300 0.038 0.000 1.195 4 V CB 0.573 32.408 31.823 0.021 0.000 0.993 4 V HN 0.631 nan 8.190 nan 0.000 0.493 5 H N 7.271 126.370 119.070 0.048 0.000 3.248 5 H HA 0.092 4.648 4.556 0.000 0.000 0.258 5 H C -1.395 173.973 175.328 0.067 0.000 0.923 5 H CA -0.762 55.339 56.048 0.090 0.000 1.416 5 H CB 0.755 30.592 29.762 0.124 0.000 1.523 5 H HN 0.534 nan 8.280 nan 0.000 0.528 6 P HA -0.127 nan 4.420 nan 0.000 0.236 6 P C 0.250 177.720 177.300 0.283 0.000 1.172 6 P CA 1.030 64.229 63.100 0.165 0.000 0.759 6 P CB 0.430 32.207 31.700 0.129 0.000 0.843 7 N N -0.197 118.783 118.700 0.467 0.000 2.606 7 N HA 0.081 4.821 4.740 -0.000 0.000 0.208 7 N C 1.807 177.351 175.510 0.056 0.000 1.046 7 N CA 0.639 53.870 53.050 0.302 0.000 0.891 7 N CB -0.442 38.283 38.487 0.396 0.000 1.344 7 N HN -0.043 nan 8.380 nan 0.000 0.437 8 G N -0.193 108.565 108.800 -0.071 0.000 3.279 8 G HA2 0.046 4.006 3.960 -0.000 0.000 0.230 8 G HA3 0.046 4.006 3.960 -0.000 0.000 0.230 8 G C 0.880 175.747 174.900 -0.056 0.000 1.230 8 G CA 0.060 45.073 45.100 -0.145 0.000 0.891 8 G HN 0.291 nan 8.290 nan 0.000 0.518 9 I N -0.958 119.607 120.570 -0.007 0.000 3.039 9 I HA 0.291 4.461 4.170 -0.000 0.000 0.270 9 I C 1.778 177.863 176.117 -0.053 0.000 1.150 9 I CA 0.211 61.503 61.300 -0.013 0.000 1.448 9 I CB 0.210 38.219 38.000 0.015 0.000 1.197 9 I HN -0.039 nan 8.210 nan 0.000 0.450 10 R N 0.832 121.301 120.500 -0.051 0.000 2.752 10 R HA 0.272 4.612 4.340 -0.000 0.000 0.279 10 R C 1.288 177.492 176.300 -0.161 0.000 1.212 10 R CA -0.082 55.973 56.100 -0.074 0.000 1.169 10 R CB -0.315 29.970 30.300 -0.025 0.000 1.286 10 R HN 0.370 nan 8.270 nan 0.000 0.564 11 L N -0.560 120.514 121.223 -0.248 0.000 2.450 11 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 11 L C 2.128 178.674 176.870 -0.539 0.000 1.149 11 L CA 1.157 55.698 54.840 -0.498 0.000 0.816 11 L CB -0.354 41.328 42.059 -0.627 0.000 0.932 11 L HN 0.431 nan 8.230 nan 0.000 0.449 12 G N 0.442 109.063 108.800 -0.299 0.000 2.411 12 G HA2 0.073 4.033 3.960 -0.000 0.000 0.213 12 G HA3 0.073 4.033 3.960 -0.000 0.000 0.213 12 G C 0.855 175.672 174.900 -0.138 0.000 1.166 12 G CA 0.436 45.411 45.100 -0.209 0.000 0.802 12 G HN 0.220 nan 8.290 nan 0.000 0.533 13 I N -2.846 117.660 120.570 -0.107 0.000 3.264 13 I HA 0.520 4.690 4.170 -0.000 0.000 0.315 13 I C 1.527 177.613 176.117 -0.051 0.000 1.154 13 I CA -0.225 61.038 61.300 -0.061 0.000 0.962 13 I CB 1.230 39.212 38.000 -0.030 0.000 1.265 13 I HN 0.852 nan 8.210 nan 0.000 0.463 14 V N -1.202 118.696 119.914 -0.027 0.000 0.913 14 V HA -0.313 3.807 4.120 -0.000 0.000 0.043 14 V C 0.088 176.169 176.094 -0.023 0.000 2.373 14 V CA 2.522 64.813 62.300 -0.016 0.000 3.346 14 V CB -1.993 29.831 31.823 0.002 0.000 1.319 14 V HN 1.067 nan 8.190 nan 0.000 1.043 15 K N 2.230 122.601 120.400 -0.048 0.000 2.535 15 K HA 0.704 5.024 4.320 -0.000 0.000 0.253 15 K C -2.511 174.033 176.600 -0.093 0.000 0.953 15 K CA -1.895 54.358 56.287 -0.056 0.000 0.863 15 K CB 2.015 34.481 32.500 -0.055 0.000 1.111 15 K HN 0.603 nan 8.250 nan 0.000 0.431 16 P HA 0.124 nan 4.420 nan 0.000 0.278 16 P C 0.075 177.405 177.300 0.050 0.000 1.238 16 P CA -0.560 62.545 63.100 0.010 0.000 0.794 16 P CB 0.661 32.397 31.700 0.060 0.000 0.955 17 W N 1.970 123.287 121.300 0.027 0.000 1.959 17 W HA -0.046 4.614 4.660 0.000 0.000 0.352 17 W C 1.019 177.568 176.519 0.050 0.000 1.348 17 W CA 0.614 57.979 57.345 0.034 0.000 1.411 17 W CB -0.380 29.101 29.460 0.034 0.000 1.318 17 W HN 0.414 nan 8.180 nan 0.000 0.669 18 N N 0.073 119.023 118.700 0.416 0.000 2.291 18 N HA 0.086 4.826 4.740 -0.000 0.000 0.244 18 N C -1.333 174.342 175.510 0.274 0.000 1.216 18 N CA 0.176 53.383 53.050 0.261 0.000 0.879 18 N CB 0.421 39.027 38.487 0.197 0.000 1.167 18 N HN 0.161 nan 8.380 nan 0.000 0.515 19 S N -0.729 115.151 115.700 0.300 0.000 2.760 19 S HA -0.028 4.442 4.470 -0.000 0.000 0.157 19 S C -0.949 173.827 174.600 0.293 0.000 0.650 19 S CA -0.627 57.811 58.200 0.397 0.000 0.855 19 S CB -0.129 63.441 63.200 0.616 0.000 1.516 19 S HN 0.094 nan 8.310 nan 0.000 0.483 20 T N 5.542 120.246 114.554 0.251 0.000 3.176 20 T HA 0.537 4.887 4.350 -0.000 0.000 0.301 20 T C -0.524 174.287 174.700 0.185 0.000 1.115 20 T CA -0.151 61.993 62.100 0.074 0.000 1.027 20 T CB -0.380 68.553 68.868 0.108 0.000 1.063 20 T HN 0.592 nan 8.240 nan 0.000 0.669 21 W N 3.983 125.209 121.300 -0.123 0.000 3.256 21 W HA 0.517 5.177 4.660 -0.000 0.000 0.324 21 W C -1.534 174.897 176.519 -0.146 0.000 1.196 21 W CA -2.355 54.939 57.345 -0.084 0.000 1.206 21 W CB 0.157 29.579 29.460 -0.064 0.000 1.385 21 W HN 0.310 nan 8.180 nan 0.000 0.522 22 F N 2.201 122.082 119.950 -0.115 0.000 2.373 22 F HA 0.595 5.122 4.527 -0.000 0.000 0.302 22 F C 0.074 175.663 175.800 -0.352 0.000 1.247 22 F CA 0.633 58.454 58.000 -0.298 0.000 1.169 22 F CB 0.997 39.905 39.000 -0.154 0.000 1.309 22 F HN 0.594 nan 8.300 nan 0.000 0.537 23 A N 2.850 124.985 122.820 -1.141 0.000 2.294 23 A HA 0.224 4.544 4.320 -0.000 0.000 0.309 23 A C -1.464 175.615 177.584 -0.841 0.000 1.002 23 A CA -0.786 50.781 52.037 -0.783 0.000 1.043 23 A CB -0.319 17.913 19.000 -1.281 0.000 1.358 23 A HN 0.622 nan 8.150 nan 0.000 0.361 24 N N 2.709 121.266 118.700 -0.238 0.000 2.671 24 N HA 0.349 5.089 4.740 -0.000 0.000 0.274 24 N C 1.298 176.804 175.510 -0.007 0.000 1.188 24 N CA 1.665 54.683 53.050 -0.052 0.000 1.065 24 N CB -0.420 38.178 38.487 0.184 0.000 1.415 24 N HN 0.719 nan 8.380 nan 0.000 0.511 25 T N 1.234 115.774 114.554 -0.023 0.000 12.865 25 T HA -0.484 3.866 4.350 -0.000 0.000 0.419 25 T C 1.453 176.229 174.700 0.126 0.000 1.441 25 T CA 2.769 64.924 62.100 0.093 0.000 2.371 25 T CB -1.135 67.763 68.868 0.050 0.000 2.828 25 T HN 0.770 nan 8.240 nan 0.000 0.716 26 K N 2.572 123.022 120.400 0.082 0.000 2.006 26 K HA -0.313 4.007 4.320 -0.000 0.000 0.233 26 K C 1.820 178.482 176.600 0.103 0.000 0.974 26 K CA 2.558 58.890 56.287 0.075 0.000 1.058 26 K CB -0.739 31.798 32.500 0.062 0.000 0.697 26 K HN 0.656 nan 8.250 nan 0.000 0.518 27 E N 0.895 121.163 120.200 0.113 0.000 2.171 27 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 27 E C 1.927 178.663 176.600 0.227 0.000 0.997 27 E CA 1.615 58.097 56.400 0.137 0.000 0.810 27 E CB -0.979 28.795 29.700 0.124 0.000 0.738 27 E HN 0.547 nan 8.360 nan 0.000 0.467 28 F N 1.728 121.696 119.950 0.031 0.000 2.037 28 F HA -0.414 4.113 4.527 -0.000 0.000 0.296 28 F C 2.388 178.222 175.800 0.057 0.000 1.132 28 F CA 1.787 59.801 58.000 0.024 0.000 1.211 28 F CB -0.456 38.478 39.000 -0.109 0.000 0.951 28 F HN 0.222 nan 8.300 nan 0.000 0.503 29 A N 0.029 122.855 122.820 0.010 0.000 1.940 29 A HA -0.353 3.967 4.320 -0.000 0.000 0.221 29 A C 1.528 179.117 177.584 0.008 0.000 1.190 29 A CA 2.608 54.566 52.037 -0.132 0.000 0.647 29 A CB -1.259 17.678 19.000 -0.105 0.000 0.821 29 A HN 0.647 nan 8.150 nan 0.000 0.457 30 D N -0.603 119.846 120.400 0.081 0.000 2.123 30 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 30 D C 1.652 178.034 176.300 0.137 0.000 0.976 30 D CA 1.129 55.181 54.000 0.087 0.000 0.831 30 D CB -0.328 40.517 40.800 0.076 0.000 0.974 30 D HN 0.444 nan 8.370 nan 0.000 0.469 31 N N 0.228 119.068 118.700 0.234 0.000 2.192 31 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 31 N C 1.593 177.268 175.510 0.275 0.000 1.013 31 N CA 0.528 53.743 53.050 0.275 0.000 0.863 31 N CB -0.194 38.621 38.487 0.546 0.000 0.990 31 N HN 0.223 nan 8.380 nan 0.000 0.430 32 L N 0.028 121.456 121.223 0.342 0.000 2.072 32 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 32 L C 1.972 178.952 176.870 0.183 0.000 1.079 32 L CA 0.976 55.992 54.840 0.294 0.000 0.752 32 L CB -0.340 41.827 42.059 0.180 0.000 0.906 32 L HN 0.111 nan 8.230 nan 0.000 0.436 33 D N -0.051 120.423 120.400 0.123 0.000 2.127 33 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 33 D C 2.276 178.667 176.300 0.151 0.000 1.000 33 D CA 2.071 56.137 54.000 0.111 0.000 0.839 33 D CB -0.031 40.812 40.800 0.071 0.000 0.955 33 D HN 0.334 nan 8.370 nan 0.000 0.446 34 S N -0.520 115.237 115.700 0.094 0.000 2.382 34 S HA -0.205 4.265 4.470 -0.000 0.000 0.228 34 S C 1.863 176.491 174.600 0.047 0.000 1.027 34 S CA 1.556 59.789 58.200 0.054 0.000 0.991 34 S CB -0.633 62.567 63.200 -0.000 0.000 0.823 34 S HN 0.276 nan 8.310 nan 0.000 0.469 35 D N 0.465 120.891 120.400 0.043 0.000 2.158 35 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 35 D C 1.467 177.839 176.300 0.120 0.000 0.995 35 D CA 1.293 55.306 54.000 0.021 0.000 0.846 35 D CB -0.309 40.539 40.800 0.080 0.000 0.941 35 D HN 0.444 nan 8.370 nan 0.000 0.456 36 F N 1.163 121.137 119.950 0.039 0.000 2.094 36 F HA 0.026 4.553 4.527 -0.000 0.000 0.291 36 F C 2.070 177.904 175.800 0.057 0.000 1.109 36 F CA 1.214 59.245 58.000 0.052 0.000 1.221 36 F CB -0.258 38.774 39.000 0.054 0.000 1.014 36 F HN -0.207 nan 8.300 nan 0.000 0.473 37 K N 0.156 120.651 120.400 0.158 0.000 2.117 37 K HA -0.294 4.026 4.320 -0.000 0.000 0.215 37 K C 1.930 178.539 176.600 0.014 0.000 1.053 37 K CA 2.788 59.129 56.287 0.089 0.000 0.935 37 K CB -1.200 31.363 32.500 0.106 0.000 0.719 37 K HN 0.442 nan 8.250 nan 0.000 0.460 38 V N -0.795 119.103 119.914 -0.027 0.000 2.255 38 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 38 V C 2.170 178.232 176.094 -0.054 0.000 1.038 38 V CA 1.352 63.631 62.300 -0.036 0.000 1.008 38 V CB -0.834 30.954 31.823 -0.059 0.000 0.645 38 V HN 0.209 nan 8.190 nan 0.000 0.449 39 R N 1.460 121.893 120.500 -0.112 0.000 2.113 39 R HA -0.285 4.055 4.340 -0.000 0.000 0.244 39 R C 2.532 178.716 176.300 -0.192 0.000 1.142 39 R CA 2.416 58.438 56.100 -0.130 0.000 0.953 39 R CB -0.664 29.562 30.300 -0.123 0.000 0.860 39 R HN 0.875 nan 8.270 nan 0.000 0.438 40 Q N -0.381 119.194 119.800 -0.374 0.000 2.083 40 Q HA -0.172 4.168 4.340 -0.000 0.000 0.198 40 Q C 1.795 177.691 176.000 -0.173 0.000 0.969 40 Q CA 1.457 57.044 55.803 -0.360 0.000 0.838 40 Q CB -0.657 27.713 28.738 -0.614 0.000 0.900 40 Q HN 0.330 nan 8.270 nan 0.000 0.436 41 Y N 0.598 120.788 120.300 -0.183 0.000 2.181 41 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 41 Y C 1.933 177.782 175.900 -0.086 0.000 1.146 41 Y CA 1.183 59.218 58.100 -0.108 0.000 1.164 41 Y CB -0.061 38.346 38.460 -0.087 0.000 0.982 41 Y HN 0.171 nan 8.280 nan 0.000 0.515 42 L N -0.335 120.945 121.223 0.095 0.000 2.349 42 L HA -0.237 4.103 4.340 -0.000 0.000 0.220 42 L C 1.940 178.812 176.870 0.005 0.000 1.130 42 L CA 1.865 56.730 54.840 0.041 0.000 0.791 42 L CB -1.621 40.442 42.059 0.007 0.000 0.918 42 L HN 0.341 nan 8.230 nan 0.000 0.444 43 T N 0.095 114.631 114.554 -0.031 0.000 2.735 43 T HA -0.152 4.198 4.350 -0.000 0.000 0.256 43 T C 1.794 176.464 174.700 -0.049 0.000 1.042 43 T CA 1.461 63.533 62.100 -0.047 0.000 1.147 43 T CB -0.007 68.817 68.868 -0.073 0.000 0.865 43 T HN 0.454 nan 8.240 nan 0.000 0.421 44 K N 1.586 121.935 120.400 -0.085 0.000 2.280 44 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 44 K C 1.782 178.360 176.600 -0.037 0.000 1.047 44 K CA 1.463 57.696 56.287 -0.089 0.000 0.942 44 K CB -0.161 32.234 32.500 -0.175 0.000 0.739 44 K HN 0.380 nan 8.250 nan 0.000 0.457 45 E N 0.338 120.539 120.200 0.003 0.000 2.230 45 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 45 E C 0.254 176.861 176.600 0.012 0.000 0.987 45 E CA 0.345 56.766 56.400 0.033 0.000 0.841 45 E CB 0.346 30.095 29.700 0.082 0.000 0.783 45 E HN 0.147 nan 8.360 nan 0.000 0.481 46 L N 0.243 121.467 121.223 0.002 0.000 3.059 46 L HA 0.387 4.727 4.340 -0.000 0.000 0.298 46 L C 0.816 177.681 176.870 -0.009 0.000 1.304 46 L CA -0.076 54.763 54.840 -0.003 0.000 0.855 46 L CB -0.355 41.704 42.059 -0.001 0.000 1.266 46 L HN -0.024 nan 8.230 nan 0.000 0.572 47 A N 1.970 124.782 122.820 -0.015 0.000 1.848 47 A HA -0.161 4.159 4.320 -0.000 0.000 0.211 47 A C 1.996 179.573 177.584 -0.013 0.000 1.225 47 A CA 1.608 53.634 52.037 -0.018 0.000 0.637 47 A CB -0.309 18.677 19.000 -0.024 0.000 0.867 47 A HN 0.496 nan 8.150 nan 0.000 0.463 48 K N 0.912 121.304 120.400 -0.012 0.000 2.589 48 K HA 0.039 4.359 4.320 -0.000 0.000 0.195 48 K C 1.392 177.988 176.600 -0.007 0.000 1.040 48 K CA 1.403 57.684 56.287 -0.010 0.000 0.950 48 K CB -1.124 31.370 32.500 -0.010 0.000 0.781 48 K HN 0.429 nan 8.250 nan 0.000 0.486 49 A N 0.980 123.796 122.820 -0.006 0.000 2.248 49 A HA 0.013 4.333 4.320 -0.000 0.000 0.210 49 A C 0.269 177.852 177.584 -0.001 0.000 1.174 49 A CA 0.492 52.526 52.037 -0.004 0.000 0.750 49 A CB -0.413 18.585 19.000 -0.004 0.000 0.780 49 A HN 0.385 nan 8.150 nan 0.000 0.478 50 S N -1.286 114.412 115.700 -0.002 0.000 3.310 50 S HA -0.106 4.364 4.470 -0.000 0.000 0.431 50 S C -0.323 174.282 174.600 0.008 0.000 0.807 50 S CA 0.645 58.846 58.200 -0.000 0.000 1.358 50 S CB -1.488 61.712 63.200 -0.000 0.000 1.027 50 S HN 1.431 nan 8.310 nan 0.000 0.666 51 V N 3.206 123.126 119.914 0.009 0.000 2.864 51 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 51 V C 0.704 176.812 176.094 0.023 0.000 1.073 51 V CA 0.451 62.767 62.300 0.025 0.000 0.956 51 V CB 2.434 34.272 31.823 0.025 0.000 1.023 51 V HN 0.923 nan 8.190 nan 0.000 0.435 52 S N 6.155 121.881 115.700 0.044 0.000 2.910 52 S HA 0.475 4.945 4.470 -0.000 0.000 0.167 52 S C 0.946 175.551 174.600 0.009 0.000 0.681 52 S CA -0.467 57.740 58.200 0.013 0.000 0.828 52 S CB -0.012 63.188 63.200 0.000 0.000 0.739 52 S HN 0.747 nan 8.310 nan 0.000 0.611 53 R N 0.330 120.827 120.500 -0.005 0.000 2.523 53 R HA 0.742 5.082 4.340 -0.000 0.000 0.229 53 R C -0.684 175.712 176.300 0.161 0.000 1.265 53 R CA -0.242 55.847 56.100 -0.019 0.000 1.081 53 R CB 0.320 30.470 30.300 -0.251 0.000 1.540 53 R HN 0.614 nan 8.270 nan 0.000 0.560 54 I N 0.482 121.165 120.570 0.188 0.000 2.426 54 I HA 0.046 4.216 4.170 -0.000 0.000 0.238 54 I C -1.184 175.030 176.117 0.162 0.000 1.375 54 I CA -0.497 60.931 61.300 0.213 0.000 1.312 54 I CB 0.478 38.540 38.000 0.103 0.000 1.702 54 I HN 0.246 nan 8.210 nan 0.000 0.421 55 V N 6.208 126.250 119.914 0.214 0.000 3.681 55 V HA 0.236 4.356 4.120 -0.000 0.000 0.298 55 V C 0.804 176.957 176.094 0.098 0.000 1.097 55 V CA 0.168 62.571 62.300 0.171 0.000 1.125 55 V CB 1.095 33.037 31.823 0.198 0.000 1.140 55 V HN 0.595 nan 8.190 nan 0.000 0.476 56 I N -0.318 120.302 120.570 0.083 0.000 2.884 56 I HA 0.212 4.382 4.170 -0.000 0.000 0.317 56 I C -0.208 175.878 176.117 -0.053 0.000 1.498 56 I CA -0.240 61.042 61.300 -0.030 0.000 0.796 56 I CB 0.320 38.243 38.000 -0.129 0.000 2.162 56 I HN 0.636 nan 8.210 nan 0.000 0.603 57 E N 3.349 123.566 120.200 0.028 0.000 2.463 57 E HA 0.064 4.414 4.350 -0.000 0.000 0.248 57 E C -0.006 176.589 176.600 -0.008 0.000 1.106 57 E CA 0.282 56.717 56.400 0.058 0.000 0.946 57 E CB 0.340 30.076 29.700 0.060 0.000 0.971 57 E HN 0.349 nan 8.360 nan 0.000 0.478 58 R N 4.859 125.361 120.500 0.002 0.000 2.666 58 R HA 0.147 4.487 4.340 -0.000 0.000 0.275 58 R C -1.696 174.634 176.300 0.049 0.000 1.266 58 R CA -1.356 54.717 56.100 -0.044 0.000 1.401 58 R CB 0.617 30.792 30.300 -0.208 0.000 1.145 58 R HN 0.513 nan 8.270 nan 0.000 0.581 59 P HA -0.031 nan 4.420 nan 0.000 0.224 59 P C -0.054 177.262 177.300 0.026 0.000 1.190 59 P CA 0.106 63.228 63.100 0.037 0.000 0.644 59 P CB 0.195 31.907 31.700 0.020 0.000 0.895 60 A N 0.179 123.005 122.820 0.010 0.000 3.030 60 A HA 0.085 4.405 4.320 -0.000 0.000 0.273 60 A C 0.715 178.298 177.584 -0.001 0.000 1.841 60 A CA 0.091 52.131 52.037 0.005 0.000 1.479 60 A CB -1.668 17.331 19.000 -0.002 0.000 1.048 60 A HN 0.385 nan 8.150 nan 0.000 0.612 61 K N -0.233 120.169 120.400 0.004 0.000 3.363 61 K HA -0.190 4.130 4.320 -0.000 0.000 0.313 61 K C 0.606 177.184 176.600 -0.036 0.000 1.259 61 K CA 1.157 57.436 56.287 -0.013 0.000 0.942 61 K CB -1.893 30.602 32.500 -0.008 0.000 1.229 61 K HN 0.738 nan 8.250 nan 0.000 0.440 62 S N 0.208 115.889 115.700 -0.032 0.000 2.626 62 S HA 0.430 4.900 4.470 -0.000 0.000 0.257 62 S C 0.633 175.190 174.600 -0.071 0.000 1.288 62 S CA -0.175 57.999 58.200 -0.043 0.000 0.980 62 S CB 0.843 64.026 63.200 -0.028 0.000 0.975 62 S HN 0.285 nan 8.310 nan 0.000 0.577 63 I N 0.679 121.206 120.570 -0.072 0.000 2.603 63 I HA 0.326 4.496 4.170 -0.000 0.000 0.276 63 I C 0.508 176.583 176.117 -0.070 0.000 1.133 63 I CA -0.574 60.668 61.300 -0.097 0.000 1.070 63 I CB 1.337 39.273 38.000 -0.106 0.000 1.215 63 I HN 0.309 nan 8.210 nan 0.000 0.487 64 R N 2.918 123.384 120.500 -0.057 0.000 2.147 64 R HA -0.013 4.327 4.340 -0.000 0.000 0.225 64 R C 0.890 177.166 176.300 -0.040 0.000 1.120 64 R CA 1.929 58.008 56.100 -0.035 0.000 0.891 64 R CB -0.170 30.122 30.300 -0.012 0.000 0.822 64 R HN 0.502 nan 8.270 nan 0.000 0.433 65 V N 0.294 120.188 119.914 -0.033 0.000 6.263 65 V HA -0.207 3.913 4.120 -0.000 0.000 0.332 65 V C -0.474 175.602 176.094 -0.030 0.000 0.485 65 V CA 1.067 63.351 62.300 -0.026 0.000 0.671 65 V CB -2.906 28.892 31.823 -0.042 0.000 0.280 65 V HN 0.529 nan 8.190 nan 0.000 1.039 66 T N 1.804 116.341 114.554 -0.029 0.000 3.462 66 T HA 0.473 4.823 4.350 -0.000 0.000 0.257 66 T C 0.498 175.077 174.700 -0.202 0.000 1.015 66 T CA -0.114 61.921 62.100 -0.108 0.000 1.135 66 T CB -0.168 68.638 68.868 -0.103 0.000 1.061 66 T HN 0.527 nan 8.240 nan 0.000 0.772 67 I N 3.098 123.585 120.570 -0.138 0.000 2.813 67 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 67 I C 0.904 176.879 176.117 -0.237 0.000 1.196 67 I CA 0.048 61.299 61.300 -0.082 0.000 1.421 67 I CB 0.331 38.312 38.000 -0.032 0.000 1.365 67 I HN 0.524 nan 8.210 nan 0.000 0.591 68 H N 3.726 122.798 119.070 0.002 0.000 2.718 68 H HA 0.281 4.837 4.556 -0.000 0.000 0.295 68 H C -0.399 174.928 175.328 -0.002 0.000 1.051 68 H CA -0.365 55.684 56.048 0.002 0.000 1.260 68 H CB 1.614 31.380 29.762 0.006 0.000 1.403 68 H HN 0.503 nan 8.280 nan 0.000 0.488 69 T N 0.596 115.189 114.554 0.065 0.000 2.887 69 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 69 T C 0.965 175.682 174.700 0.029 0.000 1.021 69 T CA -0.207 61.917 62.100 0.040 0.000 1.000 69 T CB 1.435 70.312 68.868 0.015 0.000 1.034 69 T HN 0.587 nan 8.240 nan 0.000 0.467 70 A N 3.804 126.637 122.820 0.022 0.000 2.167 70 A HA 0.273 4.593 4.320 -0.000 0.000 0.214 70 A C 1.031 178.619 177.584 0.008 0.000 1.151 70 A CA 0.453 52.499 52.037 0.015 0.000 0.735 70 A CB -0.094 18.912 19.000 0.010 0.000 0.802 70 A HN 0.748 nan 8.150 nan 0.000 0.467 71 R N -0.465 120.038 120.500 0.005 0.000 2.721 71 R HA 0.185 4.525 4.340 -0.000 0.000 0.272 71 R C -2.469 173.829 176.300 -0.003 0.000 1.721 71 R CA -1.302 54.798 56.100 0.000 0.000 1.325 71 R CB 1.356 31.655 30.300 -0.001 0.000 1.271 71 R HN 0.147 nan 8.270 nan 0.000 0.556 72 P HA -0.136 nan 4.420 nan 0.000 0.221 72 P C 1.331 178.625 177.300 -0.010 0.000 1.150 72 P CA 1.173 64.267 63.100 -0.010 0.000 0.800 72 P CB 0.412 32.103 31.700 -0.014 0.000 0.787 73 G N 1.236 110.031 108.800 -0.008 0.000 2.553 73 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 73 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 73 G C 1.497 176.393 174.900 -0.008 0.000 1.195 73 G CA 0.844 45.939 45.100 -0.008 0.000 0.779 73 G HN 0.196 nan 8.290 nan 0.000 0.577 74 I N 0.843 121.409 120.570 -0.007 0.000 2.530 74 I HA -0.105 4.065 4.170 -0.000 0.000 0.257 74 I C 2.309 178.422 176.117 -0.007 0.000 1.179 74 I CA 0.615 61.911 61.300 -0.006 0.000 1.440 74 I CB 0.196 38.193 38.000 -0.005 0.000 1.087 74 I HN 0.066 nan 8.210 nan 0.000 0.440 75 V N 0.109 120.018 119.914 -0.008 0.000 3.623 75 V HA 0.015 4.135 4.120 -0.000 0.000 0.271 75 V C 1.645 177.732 176.094 -0.012 0.000 1.248 75 V CA 0.556 62.850 62.300 -0.010 0.000 1.156 75 V CB -0.505 31.310 31.823 -0.012 0.000 0.870 75 V HN 0.195 nan 8.190 nan 0.000 0.453 76 I N -0.209 120.354 120.570 -0.011 0.000 3.744 76 I HA 0.582 4.752 4.170 -0.000 0.000 0.240 76 I C 1.482 177.593 176.117 -0.010 0.000 1.096 76 I CA 1.366 62.659 61.300 -0.012 0.000 1.558 76 I CB -1.130 36.862 38.000 -0.012 0.000 1.531 76 I HN 0.367 nan 8.210 nan 0.000 0.459 77 G N 2.835 111.630 108.800 -0.009 0.000 2.481 77 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.230 77 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.230 77 G C -0.149 174.746 174.900 -0.008 0.000 1.210 77 G CA -0.071 45.024 45.100 -0.008 0.000 0.936 77 G HN 0.386 nan 8.290 nan 0.000 0.583 78 K N 1.562 121.958 120.400 -0.008 0.000 2.146 78 K HA 0.215 4.535 4.320 -0.000 0.000 0.220 78 K C 0.925 177.520 176.600 -0.008 0.000 1.227 78 K CA 0.701 56.983 56.287 -0.007 0.000 1.185 78 K CB 0.229 32.725 32.500 -0.007 0.000 1.333 78 K HN 0.741 nan 8.250 nan 0.000 0.242 79 K N -0.743 119.652 120.400 -0.009 0.000 3.553 79 K HA -0.226 4.094 4.320 -0.000 0.000 0.280 79 K C 0.872 177.465 176.600 -0.011 0.000 1.061 79 K CA 1.949 58.230 56.287 -0.010 0.000 1.101 79 K CB -1.149 31.346 32.500 -0.009 0.000 1.421 79 K HN 0.777 nan 8.250 nan 0.000 0.440 80 G N -0.271 108.523 108.800 -0.011 0.000 3.912 80 G HA2 0.042 4.002 3.960 -0.000 0.000 0.203 80 G HA3 0.042 4.002 3.960 -0.000 0.000 0.203 80 G C 0.496 175.388 174.900 -0.013 0.000 1.112 80 G CA 0.660 45.752 45.100 -0.013 0.000 0.871 80 G HN 0.192 nan 8.290 nan 0.000 0.549 81 E N 1.625 121.819 120.200 -0.011 0.000 2.017 81 E HA -0.204 4.146 4.350 -0.000 0.000 0.220 81 E C 1.764 178.358 176.600 -0.010 0.000 1.032 81 E CA 2.134 58.528 56.400 -0.010 0.000 0.888 81 E CB -0.217 29.479 29.700 -0.008 0.000 0.801 81 E HN 0.173 nan 8.360 nan 0.000 0.503 82 D N -0.588 119.806 120.400 -0.009 0.000 2.117 82 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 82 D C 2.101 178.394 176.300 -0.013 0.000 0.987 82 D CA 1.339 55.334 54.000 -0.009 0.000 0.829 82 D CB -0.228 40.568 40.800 -0.007 0.000 0.961 82 D HN 0.113 nan 8.370 nan 0.000 0.460 83 V N 1.885 121.790 119.914 -0.015 0.000 2.227 83 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 83 V C 2.400 178.481 176.094 -0.021 0.000 1.046 83 V CA 1.882 64.170 62.300 -0.019 0.000 1.015 83 V CB -0.526 31.286 31.823 -0.019 0.000 0.648 83 V HN 0.139 nan 8.190 nan 0.000 0.460 84 E N -0.341 119.846 120.200 -0.020 0.000 2.267 84 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 84 E C 2.127 178.713 176.600 -0.024 0.000 0.998 84 E CA 1.093 57.479 56.400 -0.023 0.000 0.830 84 E CB -0.394 29.294 29.700 -0.020 0.000 0.751 84 E HN 0.609 nan 8.360 nan 0.000 0.491 85 K N 0.565 120.953 120.400 -0.020 0.000 2.147 85 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 85 K C 2.056 178.640 176.600 -0.026 0.000 1.049 85 K CA 0.800 57.076 56.287 -0.020 0.000 0.936 85 K CB 0.033 32.526 32.500 -0.012 0.000 0.722 85 K HN 0.110 nan 8.250 nan 0.000 0.446 86 L N 0.173 121.381 121.223 -0.025 0.000 2.102 86 L HA -0.035 4.305 4.340 -0.000 0.000 0.202 86 L C 2.772 179.615 176.870 -0.045 0.000 1.076 86 L CA 0.517 55.339 54.840 -0.031 0.000 0.761 86 L CB -0.707 41.339 42.059 -0.023 0.000 0.921 86 L HN 0.158 nan 8.230 nan 0.000 0.444 87 R N 1.173 121.649 120.500 -0.040 0.000 2.159 87 R HA -0.257 4.083 4.340 -0.000 0.000 0.249 87 R C 2.317 178.586 176.300 -0.052 0.000 1.136 87 R CA 1.967 58.041 56.100 -0.044 0.000 0.951 87 R CB -0.340 29.938 30.300 -0.037 0.000 0.876 87 R HN 0.175 nan 8.270 nan 0.000 0.440 88 K N 0.425 120.795 120.400 -0.050 0.000 1.978 88 K HA -0.110 4.210 4.320 -0.000 0.000 0.214 88 K C 2.211 178.766 176.600 -0.076 0.000 1.049 88 K CA 1.766 58.020 56.287 -0.055 0.000 0.939 88 K CB -0.834 31.637 32.500 -0.049 0.000 0.721 88 K HN 0.147 nan 8.250 nan 0.000 0.441 89 V N 1.137 120.996 119.914 -0.092 0.000 2.222 89 V HA -0.327 3.793 4.120 -0.000 0.000 0.252 89 V C 2.640 178.650 176.094 -0.140 0.000 1.060 89 V CA 2.238 64.453 62.300 -0.142 0.000 1.027 89 V CB -0.796 30.921 31.823 -0.177 0.000 0.644 89 V HN 0.073 nan 8.190 nan 0.000 0.448 90 V N 0.262 120.108 119.914 -0.113 0.000 2.214 90 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 90 V C 2.762 178.801 176.094 -0.091 0.000 1.051 90 V CA 2.510 64.750 62.300 -0.100 0.000 1.003 90 V CB -1.451 30.325 31.823 -0.080 0.000 0.635 90 V HN 0.604 nan 8.190 nan 0.000 0.447 91 A N -0.375 122.399 122.820 -0.076 0.000 1.997 91 A HA -0.356 3.964 4.320 -0.000 0.000 0.221 91 A C 2.153 179.698 177.584 -0.066 0.000 1.172 91 A CA 2.339 54.336 52.037 -0.067 0.000 0.645 91 A CB -0.737 18.230 19.000 -0.055 0.000 0.813 91 A HN 0.739 nan 8.150 nan 0.000 0.454 92 D N -0.018 120.338 120.400 -0.074 0.000 2.084 92 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 92 D C 1.898 178.153 176.300 -0.074 0.000 0.981 92 D CA 1.430 55.387 54.000 -0.071 0.000 0.841 92 D CB -0.231 40.520 40.800 -0.081 0.000 0.997 92 D HN 0.461 nan 8.370 nan 0.000 0.454 93 I N 1.054 121.566 120.570 -0.097 0.000 2.399 93 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 93 I C 2.283 178.362 176.117 -0.063 0.000 1.146 93 I CA 1.185 62.432 61.300 -0.089 0.000 1.412 93 I CB -0.176 37.752 38.000 -0.120 0.000 1.076 93 I HN 0.067 nan 8.210 nan 0.000 0.432 94 A N 0.060 122.840 122.820 -0.068 0.000 2.252 94 A HA 0.404 4.724 4.320 -0.000 0.000 0.213 94 A C 1.633 179.187 177.584 -0.050 0.000 1.188 94 A CA 0.562 52.561 52.037 -0.063 0.000 0.863 94 A CB -0.120 18.829 19.000 -0.086 0.000 0.893 94 A HN 0.453 nan 8.150 nan 0.000 0.495 95 G N -0.072 108.700 108.800 -0.048 0.000 2.359 95 G HA2 0.066 4.026 3.960 -0.000 0.000 0.298 95 G HA3 0.066 4.026 3.960 -0.000 0.000 0.298 95 G C 0.027 174.906 174.900 -0.035 0.000 1.030 95 G CA 0.791 45.869 45.100 -0.037 0.000 1.149 95 G HN 1.772 nan 8.290 nan 0.000 0.512 96 V N -4.077 115.812 119.914 -0.041 0.000 3.314 96 V HA 0.776 4.896 4.120 -0.000 0.000 0.285 96 V C -2.435 173.634 176.094 -0.041 0.000 1.630 96 V CA -1.614 60.663 62.300 -0.038 0.000 1.054 96 V CB 1.552 33.350 31.823 -0.041 0.000 1.191 96 V HN 0.263 nan 8.190 nan 0.000 0.472 97 P HA 0.534 nan 4.420 nan 0.000 0.269 97 P C -0.541 176.733 177.300 -0.044 0.000 1.209 97 P CA 0.600 63.678 63.100 -0.036 0.000 0.776 97 P CB 1.201 32.884 31.700 -0.028 0.000 0.876 98 A N 2.193 124.988 122.820 -0.043 0.000 2.582 98 A HA 0.456 4.776 4.320 -0.000 0.000 0.297 98 A C -0.574 176.985 177.584 -0.042 0.000 1.059 98 A CA -0.540 51.469 52.037 -0.048 0.000 0.705 98 A CB 1.237 20.201 19.000 -0.059 0.000 1.279 98 A HN 0.424 nan 8.150 nan 0.000 0.404 99 Q N 0.283 120.059 119.800 -0.041 0.000 3.079 99 Q HA 0.793 5.133 4.340 -0.000 0.000 0.206 99 Q C 0.357 176.333 176.000 -0.040 0.000 1.169 99 Q CA 0.125 55.906 55.803 -0.037 0.000 0.340 99 Q CB 0.802 29.521 28.738 -0.032 0.000 5.757 99 Q HN 1.128 nan 8.270 nan 0.000 0.307 100 I N 0.652 121.198 120.570 -0.041 0.000 2.163 100 I HA -0.039 4.131 4.170 -0.000 0.000 0.296 100 I C -1.660 174.426 176.117 -0.052 0.000 1.255 100 I CA -0.213 61.060 61.300 -0.045 0.000 0.573 100 I CB -0.053 37.923 38.000 -0.040 0.000 3.088 100 I HN 0.555 nan 8.210 nan 0.000 0.804 101 N N 2.528 121.196 118.700 -0.053 0.000 2.315 101 N HA 0.015 4.755 4.740 -0.000 0.000 0.270 101 N C -0.177 175.278 175.510 -0.092 0.000 1.329 101 N CA 0.430 53.444 53.050 -0.060 0.000 0.860 101 N CB 0.264 38.719 38.487 -0.053 0.000 1.095 101 N HN 0.262 nan 8.380 nan 0.000 0.487 102 I N 0.981 121.500 120.570 -0.084 0.000 2.779 102 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 102 I C 1.019 177.051 176.117 -0.142 0.000 1.134 102 I CA -0.285 60.950 61.300 -0.108 0.000 1.398 102 I CB 0.504 38.465 38.000 -0.065 0.000 1.404 102 I HN 0.671 nan 8.210 nan 0.000 0.587 103 A N 4.532 127.228 122.820 -0.207 0.000 2.340 103 A HA 0.530 4.850 4.320 -0.000 0.000 0.331 103 A C 0.098 177.651 177.584 -0.052 0.000 1.140 103 A CA -0.641 51.279 52.037 -0.195 0.000 0.801 103 A CB 0.578 19.265 19.000 -0.522 0.000 1.234 103 A HN 0.750 nan 8.150 nan 0.000 0.469 104 E N -0.677 119.521 120.200 -0.004 0.000 3.473 104 E HA 0.380 4.730 4.350 -0.000 0.000 0.309 104 E C -0.713 175.917 176.600 0.050 0.000 1.502 104 E CA 0.535 56.946 56.400 0.019 0.000 1.525 104 E CB 0.418 30.129 29.700 0.018 0.000 1.183 104 E HN 0.808 nan 8.360 nan 0.000 0.757 105 V N -0.430 119.508 119.914 0.039 0.000 2.795 105 V HA 0.191 4.311 4.120 -0.000 0.000 0.272 105 V C -0.605 175.504 176.094 0.025 0.000 1.130 105 V CA -1.079 61.245 62.300 0.041 0.000 0.931 105 V CB 0.890 32.735 31.823 0.037 0.000 1.062 105 V HN 0.661 nan 8.190 nan 0.000 0.476 106 R N 2.353 122.867 120.500 0.023 0.000 3.152 106 R HA 0.395 4.735 4.340 -0.000 0.000 0.209 106 R C -0.391 175.915 176.300 0.010 0.000 1.649 106 R CA -0.355 55.754 56.100 0.014 0.000 1.185 106 R CB -0.498 29.809 30.300 0.012 0.000 1.258 106 R HN 0.782 nan 8.270 nan 0.000 0.656 107 K N 0.787 121.193 120.400 0.009 0.000 6.958 107 K HA -0.113 4.207 4.320 -0.000 0.000 0.778 107 K C -1.967 174.637 176.600 0.007 0.000 2.415 107 K CA 0.478 56.769 56.287 0.007 0.000 1.749 107 K CB -0.488 32.015 32.500 0.005 0.000 2.102 107 K HN 0.346 nan 8.250 nan 0.000 0.285 108 P HA -0.178 nan 4.420 nan 0.000 0.217 108 P C 0.083 177.384 177.300 0.000 0.000 1.151 108 P CA 1.383 64.484 63.100 0.003 0.000 0.828 108 P CB 0.196 31.897 31.700 0.002 0.000 0.788 109 E N -0.277 119.923 120.200 0.001 0.000 2.428 109 E HA 0.036 4.386 4.350 -0.000 0.000 0.199 109 E C 0.828 177.433 176.600 0.007 0.000 1.172 109 E CA 0.145 56.546 56.400 0.002 0.000 0.941 109 E CB -0.457 29.244 29.700 0.002 0.000 1.001 109 E HN 0.151 nan 8.360 nan 0.000 0.501 110 L N 1.066 122.292 121.223 0.005 0.000 3.347 110 L HA 0.264 4.604 4.340 -0.000 0.000 0.306 110 L C -0.711 176.162 176.870 0.004 0.000 1.301 110 L CA 0.247 55.092 54.840 0.008 0.000 0.985 110 L CB 0.379 42.441 42.059 0.005 0.000 1.400 110 L HN 0.077 nan 8.230 nan 0.000 0.601 111 D N -0.587 119.813 120.400 -0.002 0.000 2.966 111 D HA 0.292 4.932 4.640 -0.000 0.000 0.222 111 D C 0.493 176.776 176.300 -0.028 0.000 1.292 111 D CA 0.219 54.211 54.000 -0.014 0.000 0.907 111 D CB 2.471 43.260 40.800 -0.020 0.000 1.621 111 D HN 0.023 nan 8.370 nan 0.000 0.557 112 A N 4.725 127.519 122.820 -0.044 0.000 1.829 112 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 112 A C 1.950 179.469 177.584 -0.108 0.000 1.207 112 A CA 2.385 54.367 52.037 -0.092 0.000 0.622 112 A CB -0.618 18.285 19.000 -0.161 0.000 0.846 112 A HN 0.699 nan 8.150 nan 0.000 0.447 113 K N -0.319 120.007 120.400 -0.122 0.000 2.128 113 K HA -0.258 4.062 4.320 -0.000 0.000 0.220 113 K C 1.677 178.235 176.600 -0.070 0.000 1.049 113 K CA 2.490 58.715 56.287 -0.103 0.000 0.948 113 K CB -0.848 31.606 32.500 -0.077 0.000 0.742 113 K HN 0.525 nan 8.250 nan 0.000 0.465 114 L N -0.705 120.488 121.223 -0.050 0.000 1.961 114 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 114 L C 2.295 179.143 176.870 -0.036 0.000 1.075 114 L CA 1.381 56.201 54.840 -0.032 0.000 0.749 114 L CB -0.826 41.221 42.059 -0.019 0.000 0.890 114 L HN 0.002 nan 8.230 nan 0.000 0.433 115 V N 0.540 120.432 119.914 -0.035 0.000 2.527 115 V HA -0.347 3.773 4.120 -0.000 0.000 0.255 115 V C 2.648 178.717 176.094 -0.042 0.000 1.081 115 V CA 1.664 63.945 62.300 -0.032 0.000 1.092 115 V CB -1.427 30.381 31.823 -0.024 0.000 0.673 115 V HN 0.509 nan 8.190 nan 0.000 0.470 116 A N 0.742 123.523 122.820 -0.064 0.000 1.830 116 A HA -0.261 4.059 4.320 -0.000 0.000 0.214 116 A C 2.035 179.589 177.584 -0.049 0.000 1.218 116 A CA 2.032 54.024 52.037 -0.076 0.000 0.628 116 A CB -1.030 17.903 19.000 -0.111 0.000 0.860 116 A HN 0.476 nan 8.150 nan 0.000 0.454 117 D N -0.284 120.089 120.400 -0.044 0.000 2.172 117 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 117 D C 2.292 178.580 176.300 -0.020 0.000 0.999 117 D CA 1.728 55.712 54.000 -0.027 0.000 0.856 117 D CB -0.557 40.230 40.800 -0.021 0.000 0.934 117 D HN 0.493 nan 8.370 nan 0.000 0.453 118 S N 0.459 116.145 115.700 -0.022 0.000 2.392 118 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 118 S C 2.076 176.667 174.600 -0.016 0.000 1.041 118 S CA 1.447 59.637 58.200 -0.018 0.000 1.100 118 S CB -0.598 62.591 63.200 -0.019 0.000 1.029 118 S HN 0.212 nan 8.310 nan 0.000 0.424 119 I N 2.111 122.670 120.570 -0.018 0.000 2.226 119 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 119 I C 2.678 178.792 176.117 -0.006 0.000 1.100 119 I CA 2.282 63.574 61.300 -0.014 0.000 1.374 119 I CB -0.896 37.096 38.000 -0.014 0.000 1.057 119 I HN 0.775 nan 8.210 nan 0.000 0.413 120 T N -2.287 112.261 114.554 -0.010 0.000 2.588 120 T HA -0.172 4.178 4.350 -0.000 0.000 0.261 120 T C 2.037 176.735 174.700 -0.005 0.000 1.069 120 T CA 1.767 63.862 62.100 -0.008 0.000 1.172 120 T CB -1.228 67.628 68.868 -0.021 0.000 0.863 120 T HN 0.301 nan 8.240 nan 0.000 0.408 121 S N 1.410 117.108 115.700 -0.004 0.000 2.440 121 S HA -0.179 4.291 4.470 -0.000 0.000 0.240 121 S C 2.138 176.737 174.600 -0.001 0.000 1.014 121 S CA 1.246 59.447 58.200 0.002 0.000 0.980 121 S CB -0.606 62.595 63.200 0.002 0.000 0.775 121 S HN 0.574 nan 8.310 nan 0.000 0.499 122 Q N 0.725 120.523 119.800 -0.003 0.000 2.079 122 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 122 Q C 2.073 178.075 176.000 0.004 0.000 0.974 122 Q CA 1.057 56.859 55.803 -0.002 0.000 0.840 122 Q CB -0.219 28.516 28.738 -0.006 0.000 0.898 122 Q HN 0.504 nan 8.270 nan 0.000 0.430 123 L N 0.795 122.024 121.223 0.010 0.000 1.990 123 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 123 L C 2.245 179.118 176.870 0.005 0.000 1.072 123 L CA 1.722 56.575 54.840 0.022 0.000 0.755 123 L CB -0.439 41.640 42.059 0.033 0.000 0.889 123 L HN 0.237 nan 8.230 nan 0.000 0.432 124 E N -0.464 119.729 120.200 -0.013 0.000 2.333 124 E HA -0.260 4.090 4.350 -0.000 0.000 0.200 124 E C 1.654 178.245 176.600 -0.015 0.000 1.010 124 E CA 0.565 56.948 56.400 -0.029 0.000 0.841 124 E CB -0.163 29.526 29.700 -0.019 0.000 0.757 124 E HN 0.283 nan 8.360 nan 0.000 0.508 125 R N 0.925 121.423 120.500 -0.003 0.000 2.788 125 R HA 0.031 4.371 4.340 -0.000 0.000 0.264 125 R C -0.237 176.069 176.300 0.010 0.000 1.267 125 R CA -0.098 56.002 56.100 0.001 0.000 1.213 125 R CB -0.071 30.230 30.300 0.000 0.000 1.256 125 R HN -0.066 nan 8.270 nan 0.000 0.556 126 R N -0.797 119.713 120.500 0.017 0.000 3.722 126 R HA -0.175 4.165 4.340 -0.000 0.000 0.284 126 R C 1.012 177.336 176.300 0.039 0.000 1.165 126 R CA 0.987 57.109 56.100 0.035 0.000 0.779 126 R CB -2.761 27.559 30.300 0.033 0.000 1.179 126 R HN 0.430 nan 8.270 nan 0.000 0.491 127 V N -2.419 117.515 119.914 0.034 0.000 2.672 127 V HA 0.243 4.363 4.120 -0.000 0.000 0.126 127 V C 0.977 177.098 176.094 0.045 0.000 0.826 127 V CA 0.634 62.950 62.300 0.027 0.000 1.391 127 V CB -0.005 31.826 31.823 0.013 0.000 0.892 127 V HN 0.132 nan 8.190 nan 0.000 0.387 128 M N -0.996 118.627 119.600 0.038 0.000 2.470 128 M HA 0.514 4.994 4.480 -0.000 0.000 0.285 128 M C -0.112 176.222 176.300 0.057 0.000 1.213 128 M CA -0.349 54.986 55.300 0.057 0.000 0.901 128 M CB 1.303 33.896 32.600 -0.013 0.000 1.718 128 M HN 0.567 nan 8.290 nan 0.000 0.469 129 F N 0.978 120.944 119.950 0.026 0.000 2.074 129 F HA 0.236 4.763 4.527 -0.000 0.000 0.293 129 F C 2.010 177.813 175.800 0.005 0.000 1.116 129 F CA 1.095 59.111 58.000 0.027 0.000 1.212 129 F CB -0.439 38.590 39.000 0.049 0.000 0.998 129 F HN 0.602 nan 8.300 nan 0.000 0.471 130 R N 0.802 120.164 120.500 -1.896 0.000 2.221 130 R HA -0.154 4.186 4.340 -0.000 0.000 0.215 130 R C 2.390 178.327 176.300 -0.605 0.000 1.092 130 R CA 2.378 57.611 56.100 -1.445 0.000 0.858 130 R CB -0.909 28.717 30.300 -1.124 0.000 0.791 130 R HN 0.327 nan 8.270 nan 0.000 0.442 131 R N -0.314 119.940 120.500 -0.411 0.000 2.234 131 R HA -0.326 4.014 4.340 -0.000 0.000 0.241 131 R C 2.288 178.453 176.300 -0.224 0.000 1.115 131 R CA 2.488 58.435 56.100 -0.255 0.000 0.913 131 R CB -1.196 29.005 30.300 -0.164 0.000 0.911 131 R HN 0.533 nan 8.270 nan 0.000 0.430 132 A N 0.806 123.522 122.820 -0.174 0.000 1.896 132 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 132 A C 2.264 179.765 177.584 -0.139 0.000 1.206 132 A CA 2.403 54.369 52.037 -0.119 0.000 0.647 132 A CB -0.702 18.259 19.000 -0.067 0.000 0.828 132 A HN 0.333 nan 8.150 nan 0.000 0.455 133 M N -1.281 118.216 119.600 -0.172 0.000 2.255 133 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 133 M C 2.297 178.438 176.300 -0.265 0.000 1.069 133 M CA 2.577 57.773 55.300 -0.172 0.000 1.089 133 M CB -0.392 32.102 32.600 -0.176 0.000 1.269 133 M HN 0.453 nan 8.290 nan 0.000 0.434 134 K N -0.532 119.593 120.400 -0.460 0.000 2.074 134 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 134 K C 1.968 178.416 176.600 -0.254 0.000 1.048 134 K CA 1.646 57.592 56.287 -0.569 0.000 0.926 134 K CB -0.037 32.094 32.500 -0.615 0.000 0.713 134 K HN 0.023 nan 8.250 nan 0.000 0.444 135 R N 0.204 120.593 120.500 -0.185 0.000 2.143 135 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 135 R C 2.126 178.385 176.300 -0.068 0.000 1.126 135 R CA 2.153 58.190 56.100 -0.105 0.000 0.927 135 R CB -0.931 29.316 30.300 -0.088 0.000 0.860 135 R HN 0.359 nan 8.270 nan 0.000 0.433 136 A N -0.322 122.461 122.820 -0.061 0.000 1.958 136 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 136 A C 2.299 179.879 177.584 -0.007 0.000 1.178 136 A CA 2.142 54.162 52.037 -0.028 0.000 0.642 136 A CB -0.896 18.091 19.000 -0.022 0.000 0.816 136 A HN 0.204 nan 8.150 nan 0.000 0.453 137 V N -0.131 119.778 119.914 -0.008 0.000 2.214 137 V HA -0.386 3.734 4.120 -0.000 0.000 0.245 137 V C 2.563 178.682 176.094 0.043 0.000 1.047 137 V CA 2.333 64.662 62.300 0.049 0.000 0.998 137 V CB -1.491 30.404 31.823 0.120 0.000 0.633 137 V HN 0.694 nan 8.190 nan 0.000 0.446 138 Q N 0.416 120.229 119.800 0.022 0.000 2.096 138 Q HA -0.278 4.062 4.340 -0.000 0.000 0.208 138 Q C 2.186 178.195 176.000 0.014 0.000 0.993 138 Q CA 2.297 58.112 55.803 0.021 0.000 0.862 138 Q CB -0.496 28.242 28.738 -0.001 0.000 0.915 138 Q HN 0.740 nan 8.270 nan 0.000 0.416 139 N N 0.040 118.742 118.700 0.003 0.000 2.028 139 N HA -0.148 4.592 4.740 -0.000 0.000 0.194 139 N C 1.905 177.422 175.510 0.012 0.000 1.050 139 N CA 0.823 53.874 53.050 0.003 0.000 0.848 139 N CB -0.172 38.312 38.487 -0.005 0.000 1.038 139 N HN 0.249 nan 8.380 nan 0.000 0.423 140 A N 0.881 123.711 122.820 0.016 0.000 1.958 140 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 140 A C 2.111 179.714 177.584 0.031 0.000 1.178 140 A CA 1.663 53.714 52.037 0.024 0.000 0.642 140 A CB -0.548 18.471 19.000 0.032 0.000 0.816 140 A HN 0.348 nan 8.150 nan 0.000 0.453 141 M N -0.702 118.920 119.600 0.037 0.000 2.134 141 M HA -0.019 4.461 4.480 -0.000 0.000 0.262 141 M C 2.162 178.479 176.300 0.029 0.000 1.076 141 M CA 1.977 57.301 55.300 0.040 0.000 1.143 141 M CB -0.370 32.259 32.600 0.049 0.000 1.346 141 M HN 0.466 nan 8.290 nan 0.000 0.421 142 R N 0.085 120.600 120.500 0.024 0.000 2.134 142 R HA -0.177 4.163 4.340 -0.000 0.000 0.248 142 R C 1.244 177.553 176.300 0.014 0.000 1.143 142 R CA 1.579 57.690 56.100 0.018 0.000 0.957 142 R CB -0.732 29.575 30.300 0.013 0.000 0.867 142 R HN 0.379 nan 8.270 nan 0.000 0.441 143 L N 0.663 121.894 121.223 0.013 0.000 2.786 143 L HA 0.060 4.400 4.340 -0.000 0.000 0.250 143 L C 1.370 178.246 176.870 0.010 0.000 1.151 143 L CA 1.476 56.322 54.840 0.010 0.000 0.910 143 L CB -1.081 40.983 42.059 0.008 0.000 1.082 143 L HN 0.744 nan 8.230 nan 0.000 0.433 144 G N -1.052 107.756 108.800 0.014 0.000 2.952 144 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.226 144 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.226 144 G C 0.379 175.289 174.900 0.018 0.000 1.462 144 G CA -0.154 44.953 45.100 0.013 0.000 1.157 144 G HN 0.838 nan 8.290 nan 0.000 0.544 145 A N -1.184 121.642 122.820 0.009 0.000 6.182 145 A HA 0.041 4.361 4.320 -0.000 0.000 0.285 145 A C 1.094 178.695 177.584 0.029 0.000 1.979 145 A CA 2.913 54.957 52.037 0.012 0.000 0.740 145 A CB -1.258 17.762 19.000 0.033 0.000 1.172 145 A HN 1.854 nan 8.150 nan 0.000 0.388 146 K N -2.286 118.154 120.400 0.067 0.000 3.019 146 K HA 0.318 4.638 4.320 -0.000 0.000 0.192 146 K C 0.662 177.400 176.600 0.230 0.000 1.680 146 K CA 0.596 56.969 56.287 0.143 0.000 1.375 146 K CB 0.976 33.572 32.500 0.160 0.000 1.968 146 K HN 1.416 nan 8.250 nan 0.000 0.624 147 G N 1.362 110.347 108.800 0.308 0.000 2.524 147 G HA2 0.727 4.687 3.960 -0.000 0.000 0.310 147 G HA3 0.727 4.687 3.960 -0.000 0.000 0.310 147 G C -1.651 173.380 174.900 0.218 0.000 1.279 147 G CA -0.387 44.886 45.100 0.289 0.000 0.974 147 G HN 0.121 nan 8.290 nan 0.000 0.484 148 I N 0.184 120.846 120.570 0.152 0.000 2.775 148 I HA 0.665 4.835 4.170 -0.000 0.000 0.295 148 I C -1.810 174.380 176.117 0.122 0.000 1.287 148 I CA -1.096 60.299 61.300 0.159 0.000 1.029 148 I CB 2.397 40.469 38.000 0.120 0.000 1.282 148 I HN 0.488 nan 8.210 nan 0.000 0.426 149 K N 6.667 127.201 120.400 0.224 0.000 2.756 149 K HA 0.454 4.774 4.320 -0.000 0.000 0.218 149 K C -1.690 175.098 176.600 0.313 0.000 1.057 149 K CA -0.450 55.938 56.287 0.168 0.000 1.056 149 K CB 1.321 33.890 32.500 0.115 0.000 1.235 149 K HN 0.436 nan 8.250 nan 0.000 0.547 150 V N 2.344 122.333 119.914 0.125 0.000 2.811 150 V HA 0.279 4.399 4.120 -0.000 0.000 0.302 150 V C 0.084 176.259 176.094 0.135 0.000 1.063 150 V CA 0.004 62.382 62.300 0.129 0.000 1.088 150 V CB 1.292 33.172 31.823 0.096 0.000 0.982 150 V HN 0.749 nan 8.190 nan 0.000 0.485 151 E N 2.127 122.440 120.200 0.189 0.000 2.354 151 E HA 0.626 4.976 4.350 -0.000 0.000 0.283 151 E C -1.889 174.836 176.600 0.208 0.000 0.938 151 E CA -0.487 56.077 56.400 0.272 0.000 0.777 151 E CB 2.312 32.295 29.700 0.472 0.000 1.222 151 E HN 0.446 nan 8.360 nan 0.000 0.423 152 V N 1.304 121.356 119.914 0.231 0.000 3.126 152 V HA 0.584 4.704 4.120 -0.000 0.000 0.314 152 V C 0.580 176.774 176.094 0.167 0.000 1.138 152 V CA -0.563 61.842 62.300 0.175 0.000 1.034 152 V CB 1.393 33.330 31.823 0.190 0.000 1.075 152 V HN 0.869 nan 8.190 nan 0.000 0.442 153 S N 0.844 116.615 115.700 0.117 0.000 2.301 153 S HA 0.725 5.195 4.470 -0.000 0.000 0.245 153 S C 0.460 175.105 174.600 0.075 0.000 1.191 153 S CA 0.087 58.343 58.200 0.093 0.000 1.032 153 S CB 0.321 63.558 63.200 0.062 0.000 1.104 153 S HN 1.335 nan 8.310 nan 0.000 0.453 154 G N -1.621 107.210 108.800 0.053 0.000 2.552 154 G HA2 0.535 4.495 3.960 -0.000 0.000 0.318 154 G HA3 0.535 4.495 3.960 -0.000 0.000 0.318 154 G C -0.432 174.491 174.900 0.037 0.000 1.240 154 G CA -1.078 44.038 45.100 0.028 0.000 1.002 154 G HN 0.548 nan 8.290 nan 0.000 0.493 155 R N -1.475 119.022 120.500 -0.005 0.000 3.418 155 R HA -0.127 4.213 4.340 -0.000 0.000 0.274 155 R C 0.204 176.524 176.300 0.032 0.000 1.108 155 R CA 0.164 56.258 56.100 -0.009 0.000 0.741 155 R CB -1.794 28.567 30.300 0.102 0.000 1.223 155 R HN 0.502 nan 8.270 nan 0.000 0.434 156 L N 0.020 121.199 121.223 -0.073 0.000 2.697 156 L HA 0.115 4.455 4.340 -0.000 0.000 0.239 156 L C 1.638 178.430 176.870 -0.129 0.000 1.430 156 L CA 1.041 55.815 54.840 -0.111 0.000 1.193 156 L CB 0.029 41.833 42.059 -0.425 0.000 1.516 156 L HN 0.643 nan 8.230 nan 0.000 0.439 157 G N -0.965 107.832 108.800 -0.006 0.000 3.768 157 G HA2 0.086 4.046 3.960 -0.000 0.000 0.214 157 G HA3 0.086 4.046 3.960 -0.000 0.000 0.214 157 G C 0.567 175.280 174.900 -0.313 0.000 1.058 157 G CA -0.015 45.061 45.100 -0.039 0.000 0.890 157 G HN 0.562 nan 8.290 nan 0.000 0.393 158 G N -0.336 108.115 108.800 -0.581 0.000 2.325 158 G HA2 0.496 4.456 3.960 -0.000 0.000 0.214 158 G HA3 0.496 4.456 3.960 -0.000 0.000 0.214 158 G C -0.050 174.597 174.900 -0.422 0.000 1.087 158 G CA 0.894 45.461 45.100 -0.887 0.000 0.811 158 G HN 1.860 nan 8.290 nan 0.000 0.486 159 A N -0.267 122.376 122.820 -0.295 0.000 2.317 159 A HA 0.816 5.136 4.320 -0.000 0.000 0.327 159 A C 0.895 178.399 177.584 -0.133 0.000 1.178 159 A CA -0.035 51.897 52.037 -0.176 0.000 0.817 159 A CB 1.002 19.919 19.000 -0.138 0.000 1.189 159 A HN 0.281 nan 8.150 nan 0.000 0.489 160 E N 0.601 120.744 120.200 -0.096 0.000 2.331 160 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 160 E C -0.030 176.540 176.600 -0.050 0.000 1.008 160 E CA 0.998 57.361 56.400 -0.062 0.000 0.843 160 E CB -0.373 29.300 29.700 -0.045 0.000 0.761 160 E HN 0.697 nan 8.360 nan 0.000 0.507 161 I N -1.286 119.248 120.570 -0.059 0.000 2.517 161 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 161 I C -0.083 176.003 176.117 -0.053 0.000 1.149 161 I CA -0.800 60.472 61.300 -0.047 0.000 1.189 161 I CB 0.695 38.668 38.000 -0.045 0.000 1.641 161 I HN -0.258 nan 8.210 nan 0.000 0.560 162 A N 4.869 127.664 122.820 -0.043 0.000 2.563 162 A HA 0.216 4.536 4.320 -0.000 0.000 0.256 162 A C 0.800 178.366 177.584 -0.030 0.000 1.056 162 A CA 0.059 52.075 52.037 -0.035 0.000 0.775 162 A CB -0.264 18.733 19.000 -0.005 0.000 0.973 162 A HN 0.807 nan 8.150 nan 0.000 0.516 163 R N 2.208 122.679 120.500 -0.048 0.000 2.338 163 R HA 0.527 4.867 4.340 -0.000 0.000 0.317 163 R C -0.821 175.476 176.300 -0.005 0.000 0.968 163 R CA -0.413 55.666 56.100 -0.036 0.000 0.849 163 R CB 0.770 31.031 30.300 -0.064 0.000 1.128 163 R HN 0.351 nan 8.270 nan 0.000 0.448 164 T N 3.052 117.625 114.554 0.033 0.000 2.779 164 T HA 0.029 4.379 4.350 -0.000 0.000 0.296 164 T C 0.202 174.988 174.700 0.144 0.000 0.938 164 T CA -0.093 62.060 62.100 0.090 0.000 1.119 164 T CB 0.897 69.823 68.868 0.098 0.000 0.891 164 T HN 0.574 nan 8.240 nan 0.000 0.526 165 E N 2.144 122.467 120.200 0.206 0.000 4.068 165 E HA 0.322 4.672 4.350 -0.000 0.000 0.355 165 E C 0.307 177.187 176.600 0.467 0.000 1.511 165 E CA -0.170 56.418 56.400 0.314 0.000 1.957 165 E CB 0.433 30.358 29.700 0.373 0.000 1.345 165 E HN 0.765 nan 8.360 nan 0.000 0.796 166 W N -1.842 119.585 121.300 0.212 0.000 4.483 166 W HA 0.043 4.703 4.660 -0.000 0.000 0.338 166 W C -0.713 175.967 176.519 0.268 0.000 3.472 166 W CA 0.313 57.774 57.345 0.193 0.000 1.136 166 W CB -0.075 29.462 29.460 0.127 0.000 2.116 166 W HN 0.392 nan 8.180 nan 0.000 0.348 167 Y N 3.003 123.240 120.300 -0.105 0.000 2.506 167 Y HA -0.154 4.396 4.550 -0.000 0.000 0.031 167 Y C -0.100 175.474 175.900 -0.544 0.000 1.701 167 Y CA 2.079 60.037 58.100 -0.237 0.000 1.419 167 Y CB -0.022 38.400 38.460 -0.063 0.000 2.065 167 Y HN 0.465 nan 8.280 nan 0.000 0.254 168 R N 2.887 122.931 120.500 -0.760 0.000 3.176 168 R HA 0.393 4.733 4.340 -0.000 0.000 0.284 168 R C -1.902 174.152 176.300 -0.411 0.000 0.985 168 R CA -0.244 55.587 56.100 -0.447 0.000 0.853 168 R CB 1.428 31.367 30.300 -0.601 0.000 1.309 168 R HN 0.816 nan 8.270 nan 0.000 0.528 169 E N -0.381 119.715 120.200 -0.174 0.000 2.445 169 E HA 0.547 4.897 4.350 -0.000 0.000 0.279 169 E C -0.634 175.938 176.600 -0.048 0.000 1.018 169 E CA -0.255 56.081 56.400 -0.107 0.000 0.816 169 E CB 2.039 31.728 29.700 -0.018 0.000 1.356 169 E HN 0.968 nan 8.360 nan 0.000 0.462 170 G N 1.088 109.871 108.800 -0.029 0.000 2.697 170 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.240 170 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.240 170 G C -0.742 174.133 174.900 -0.041 0.000 1.346 170 G CA 0.070 45.169 45.100 -0.002 0.000 0.887 170 G HN 0.582 nan 8.290 nan 0.000 0.569 171 R N -1.413 119.060 120.500 -0.045 0.000 2.532 171 R HA 0.708 5.048 4.340 -0.000 0.000 0.295 171 R C -0.821 175.320 176.300 -0.265 0.000 0.968 171 R CA -0.822 55.178 56.100 -0.166 0.000 0.916 171 R CB 2.068 32.238 30.300 -0.217 0.000 1.124 171 R HN 0.915 nan 8.270 nan 0.000 0.463 172 V N 1.149 120.884 119.914 -0.297 0.000 2.538 172 V HA 0.242 4.362 4.120 -0.000 0.000 0.265 172 V C -2.233 173.687 176.094 -0.291 0.000 0.977 172 V CA -1.354 60.779 62.300 -0.279 0.000 0.852 172 V CB 1.187 32.916 31.823 -0.157 0.000 1.058 172 V HN 0.857 nan 8.190 nan 0.000 0.462 173 P HA 0.223 nan 4.420 nan 0.000 0.230 173 P C 0.806 178.068 177.300 -0.062 0.000 1.791 173 P CA -0.236 62.737 63.100 -0.213 0.000 1.020 173 P CB 0.944 32.487 31.700 -0.261 0.000 1.977 174 L N 0.611 121.805 121.223 -0.050 0.000 2.351 174 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 174 L C 2.013 178.897 176.870 0.023 0.000 1.127 174 L CA 1.831 56.663 54.840 -0.012 0.000 0.786 174 L CB -1.338 40.651 42.059 -0.118 0.000 0.914 174 L HN 0.327 nan 8.230 nan 0.000 0.443 175 H N -2.255 116.774 119.070 -0.068 0.000 2.525 175 H HA 0.131 4.687 4.556 0.000 0.000 0.275 175 H C 0.541 175.856 175.328 -0.022 0.000 0.984 175 H CA 0.254 56.276 56.048 -0.043 0.000 1.264 175 H CB 0.057 29.786 29.762 -0.054 0.000 1.432 175 H HN 0.095 nan 8.280 nan 0.000 0.549 176 T N 2.687 117.293 114.554 0.087 0.000 2.776 176 T HA 0.096 4.446 4.350 -0.000 0.000 0.292 176 T C 1.545 176.287 174.700 0.070 0.000 0.921 176 T CA -0.144 61.994 62.100 0.063 0.000 1.038 176 T CB 0.237 69.132 68.868 0.046 0.000 0.910 176 T HN 0.186 nan 8.240 nan 0.000 0.536 177 L N 2.220 123.471 121.223 0.048 0.000 1.951 177 L HA -0.104 4.236 4.340 -0.000 0.000 0.222 177 L C 2.047 178.953 176.870 0.061 0.000 1.078 177 L CA 1.249 56.112 54.840 0.039 0.000 0.778 177 L CB -0.425 41.644 42.059 0.018 0.000 0.893 177 L HN 0.514 nan 8.230 nan 0.000 0.436 178 R N 0.746 121.281 120.500 0.058 0.000 2.630 178 R HA 0.120 4.460 4.340 -0.000 0.000 0.286 178 R C -0.008 176.366 176.300 0.122 0.000 1.391 178 R CA 0.735 56.875 56.100 0.067 0.000 1.027 178 R CB -0.039 30.292 30.300 0.053 0.000 1.099 178 R HN 0.458 nan 8.270 nan 0.000 0.525 179 A N 3.320 126.231 122.820 0.150 0.000 2.577 179 A HA 0.043 4.363 4.320 -0.000 0.000 0.195 179 A C -0.340 177.344 177.584 0.167 0.000 1.407 179 A CA -0.177 52.042 52.037 0.304 0.000 1.056 179 A CB 0.192 19.477 19.000 0.475 0.000 1.165 179 A HN 0.759 nan 8.150 nan 0.000 0.472 180 D N 0.544 120.986 120.400 0.071 0.000 3.441 180 D HA -0.173 4.467 4.640 -0.000 0.000 0.205 180 D C -0.969 175.364 176.300 0.056 0.000 1.131 180 D CA 1.096 55.106 54.000 0.018 0.000 1.030 180 D CB -0.412 40.350 40.800 -0.064 0.000 0.783 180 D HN 0.303 nan 8.370 nan 0.000 0.389 181 I N 3.316 123.972 120.570 0.144 0.000 2.362 181 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 181 I C 0.376 176.615 176.117 0.204 0.000 0.994 181 I CA -0.649 60.789 61.300 0.230 0.000 1.158 181 I CB 1.670 39.858 38.000 0.313 0.000 1.315 181 I HN 0.045 nan 8.210 nan 0.000 0.451 182 D N 6.194 126.701 120.400 0.180 0.000 2.428 182 D HA 0.217 4.857 4.640 -0.000 0.000 0.221 182 D C -1.352 175.052 176.300 0.172 0.000 1.123 182 D CA -0.002 54.076 54.000 0.130 0.000 0.869 182 D CB 0.331 41.168 40.800 0.062 0.000 1.032 182 D HN 0.392 nan 8.370 nan 0.000 0.506 183 Y N 2.813 123.110 120.300 -0.006 0.000 2.545 183 Y HA 0.597 5.147 4.550 -0.000 0.000 0.348 183 Y C -1.245 174.553 175.900 -0.169 0.000 1.002 183 Y CA -0.791 57.201 58.100 -0.181 0.000 1.039 183 Y CB 1.449 39.708 38.460 -0.335 0.000 1.271 183 Y HN 0.407 nan 8.280 nan 0.000 0.467 184 N N 0.595 118.568 118.700 -1.212 0.000 3.355 184 N HA 0.536 5.276 4.740 -0.000 0.000 0.238 184 N C -1.792 173.240 175.510 -0.798 0.000 1.466 184 N CA -0.324 52.116 53.050 -1.017 0.000 0.882 184 N CB 1.854 40.083 38.487 -0.431 0.000 1.406 184 N HN 0.895 nan 8.380 nan 0.000 0.500 185 T N -1.930 112.332 114.554 -0.485 0.000 2.716 185 T HA 0.776 5.126 4.350 -0.000 0.000 0.286 185 T C -1.048 173.557 174.700 -0.158 0.000 1.052 185 T CA -0.612 61.318 62.100 -0.283 0.000 1.024 185 T CB 1.468 70.207 68.868 -0.216 0.000 1.349 185 T HN 0.403 nan 8.240 nan 0.000 0.525 186 S N -0.940 114.697 115.700 -0.104 0.000 2.550 186 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 186 S C -1.990 172.572 174.600 -0.064 0.000 1.145 186 S CA -0.637 57.523 58.200 -0.068 0.000 0.852 186 S CB 1.872 65.037 63.200 -0.058 0.000 1.119 186 S HN 0.905 nan 8.310 nan 0.000 0.465 187 E N 1.973 122.134 120.200 -0.064 0.000 2.186 187 E HA 0.642 4.992 4.350 -0.000 0.000 0.255 187 E C -0.405 176.051 176.600 -0.240 0.000 0.881 187 E CA -0.582 55.737 56.400 -0.135 0.000 0.752 187 E CB 1.395 31.030 29.700 -0.107 0.000 1.176 187 E HN 0.758 nan 8.360 nan 0.000 0.421 188 A N 3.442 126.095 122.820 -0.279 0.000 2.247 188 A HA 0.589 4.909 4.320 -0.000 0.000 0.313 188 A C -0.988 176.245 177.584 -0.585 0.000 1.109 188 A CA -0.530 51.357 52.037 -0.251 0.000 0.890 188 A CB 0.501 19.449 19.000 -0.087 0.000 1.239 188 A HN 0.756 nan 8.150 nan 0.000 0.506 189 H N -0.307 118.727 119.070 -0.060 0.000 2.651 189 H HA 0.346 4.902 4.556 -0.000 0.000 0.252 189 H C 0.002 175.247 175.328 -0.139 0.000 1.365 189 H CA -0.251 55.749 56.048 -0.080 0.000 1.539 189 H CB 0.077 29.806 29.762 -0.055 0.000 1.621 189 H HN 0.598 nan 8.280 nan 0.000 0.526 190 T N -0.186 114.269 114.554 -0.166 0.000 2.732 190 T HA -0.023 4.327 4.350 -0.000 0.000 0.365 190 T C 1.554 176.041 174.700 -0.355 0.000 1.077 190 T CA 0.476 62.363 62.100 -0.355 0.000 1.044 190 T CB 0.334 68.743 68.868 -0.765 0.000 1.220 190 T HN 0.701 nan 8.240 nan 0.000 0.517 191 T N -1.322 112.954 114.554 -0.463 0.000 3.380 191 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 191 T C 0.099 174.753 174.700 -0.077 0.000 1.082 191 T CA -0.114 61.869 62.100 -0.194 0.000 0.968 191 T CB -0.927 67.909 68.868 -0.053 0.000 1.027 191 T HN 0.776 nan 8.240 nan 0.000 0.575 192 Y N -2.410 117.907 120.300 0.028 0.000 3.099 192 Y HA 0.595 5.145 4.550 0.000 0.000 0.238 192 Y C 0.359 176.271 175.900 0.021 0.000 1.028 192 Y CA -1.282 56.831 58.100 0.021 0.000 1.187 192 Y CB -0.011 38.457 38.460 0.012 0.000 1.255 192 Y HN 0.409 nan 8.280 nan 0.000 0.666 193 G N -0.262 108.568 108.800 0.050 0.000 2.298 193 G HA2 0.253 4.213 3.960 -0.000 0.000 0.309 193 G HA3 0.253 4.213 3.960 -0.000 0.000 0.309 193 G C -1.820 173.076 174.900 -0.007 0.000 1.279 193 G CA -0.422 44.719 45.100 0.069 0.000 1.042 193 G HN 0.336 nan 8.290 nan 0.000 0.480 194 V N 0.400 120.308 119.914 -0.010 0.000 2.850 194 V HA 0.813 4.933 4.120 -0.000 0.000 0.315 194 V C 0.341 176.399 176.094 -0.059 0.000 1.064 194 V CA -0.600 61.635 62.300 -0.108 0.000 0.979 194 V CB 1.707 33.448 31.823 -0.136 0.000 1.039 194 V HN 0.714 nan 8.190 nan 0.000 0.452 195 I N 2.088 122.600 120.570 -0.096 0.000 2.588 195 I HA 0.335 4.505 4.170 -0.000 0.000 0.278 195 I C 0.657 176.749 176.117 -0.040 0.000 1.144 195 I CA -0.238 61.045 61.300 -0.028 0.000 1.074 195 I CB 1.449 39.456 38.000 0.012 0.000 1.235 195 I HN 0.781 nan 8.210 nan 0.000 0.472 196 G N 4.099 112.883 108.800 -0.025 0.000 2.716 196 G HA2 0.465 4.425 3.960 -0.000 0.000 0.251 196 G HA3 0.465 4.425 3.960 -0.000 0.000 0.251 196 G C -0.601 174.302 174.900 0.006 0.000 1.224 196 G CA -0.023 45.064 45.100 -0.022 0.000 0.891 196 G HN 0.304 nan 8.290 nan 0.000 0.561 197 V N 0.277 120.187 119.914 -0.008 0.000 2.789 197 V HA 0.372 4.492 4.120 -0.000 0.000 0.300 197 V C -0.720 175.347 176.094 -0.046 0.000 1.184 197 V CA -0.839 61.462 62.300 0.002 0.000 0.930 197 V CB 2.218 34.036 31.823 -0.008 0.000 1.041 197 V HN 0.801 nan 8.190 nan 0.000 0.430 198 K N 3.777 124.163 120.400 -0.023 0.000 2.323 198 K HA 0.822 5.142 4.320 -0.000 0.000 0.259 198 K C -1.032 175.444 176.600 -0.207 0.000 0.947 198 K CA -0.734 55.454 56.287 -0.166 0.000 0.819 198 K CB 2.472 34.890 32.500 -0.136 0.000 1.109 198 K HN 0.563 nan 8.250 nan 0.000 0.429 199 V N -0.777 118.941 119.914 -0.327 0.000 2.638 199 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 199 V C -1.011 175.012 176.094 -0.119 0.000 1.052 199 V CA -0.935 61.291 62.300 -0.123 0.000 0.885 199 V CB 1.305 33.089 31.823 -0.065 0.000 0.999 199 V HN 0.713 nan 8.190 nan 0.000 0.424 200 W N 3.756 125.168 121.300 0.187 0.000 2.627 200 W HA 0.787 5.447 4.660 -0.000 0.000 0.339 200 W C -0.718 175.881 176.519 0.132 0.000 1.058 200 W CA -1.008 56.455 57.345 0.196 0.000 1.223 200 W CB 2.360 31.884 29.460 0.107 0.000 1.389 200 W HN 0.563 nan 8.180 nan 0.000 0.541 201 I N 3.513 124.297 120.570 0.356 0.000 2.576 201 I HA 0.049 4.219 4.170 -0.000 0.000 0.279 201 I C -0.898 175.370 176.117 0.253 0.000 1.114 201 I CA -0.684 60.760 61.300 0.240 0.000 1.076 201 I CB 1.190 39.270 38.000 0.134 0.000 1.212 201 I HN 0.099 nan 8.210 nan 0.000 0.472 202 F N 7.054 127.073 119.950 0.115 0.000 2.466 202 F HA 0.276 4.803 4.527 0.000 0.000 0.363 202 F C 0.497 176.332 175.800 0.058 0.000 1.109 202 F CA -0.033 58.016 58.000 0.082 0.000 1.161 202 F CB 0.467 39.502 39.000 0.058 0.000 1.117 202 F HN 0.277 nan 8.300 nan 0.000 0.539 203 K N 5.620 125.722 120.400 -0.496 0.000 3.129 203 K HA 0.437 4.757 4.320 -0.000 0.000 0.224 203 K C 0.086 176.298 176.600 -0.647 0.000 1.249 203 K CA 0.009 56.029 56.287 -0.445 0.000 1.177 203 K CB 0.108 32.492 32.500 -0.193 0.000 1.393 203 K HN 0.977 nan 8.250 nan 0.000 0.459 204 G N 1.185 109.210 108.800 -1.292 0.000 2.721 204 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 204 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 204 G C 0.267 174.858 174.900 -0.514 0.000 1.236 204 G CA -0.825 43.803 45.100 -0.786 0.000 0.786 204 G HN 0.293 nan 8.290 nan 0.000 0.616 205 E N 0.415 120.620 120.200 0.007 0.000 1.937 205 E HA -0.096 4.254 4.350 -0.000 0.000 0.210 205 E C 2.111 178.748 176.600 0.060 0.000 0.961 205 E CA 0.942 57.456 56.400 0.190 0.000 0.883 205 E CB -0.019 29.797 29.700 0.194 0.000 0.819 205 E HN 0.556 nan 8.360 nan 0.000 0.560 206 I N 0.000 120.596 120.570 0.043 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.312 61.300 0.020 0.000 1.566 206 I CB 0.000 38.007 38.000 0.012 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494