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 3opy_1_K DATA FIRST_RESID 5 DATA SEQUENCE DSIIRDLERE NVGPEFGEFL NTLQTDLNSE KPPIEQVKSQ LETHFNLAHE DATA SEQUENCE TQEFSRKNDN APVDKLLTNY YNNYEVNVLE FVLQMGFSRD LSIPLNVWFV DATA SEQUENCE LDMISQLSTS KQDLPLDYYL VLNNSQTGKY SDFVRYLIYE AVGAEIHXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XLANRGPIRG NVGAGDRKIT FHLLCKKTAR DATA SEQUENCE MILVGDDRET DFEMSDRSFV TLLLDYYQRV GTTKKIDLLL LTNNFDTNMN DATA SEQUENCE NKLQQLKILE SLNMLKSNCY VLDYQITVDQ VTANFNSYVE GIPAFRRHEI DATA SEQUENCE ANFLKKRKTP KNADELIFKY VGRWNICYQK KFHQGNISIH QISGYLD 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.232 176.300 -0.113 0.000 2.045 5 D CA 0.000 53.904 54.000 -0.159 0.000 0.868 5 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 6 S N 1.174 116.814 115.700 -0.101 0.000 2.387 6 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 6 S C 2.163 176.725 174.600 -0.064 0.000 1.035 6 S CA 1.466 59.624 58.200 -0.069 0.000 1.014 6 S CB -0.675 62.487 63.200 -0.062 0.000 0.836 6 S HN 0.301 nan 8.310 nan 0.000 0.466 7 I N 2.206 122.725 120.570 -0.085 0.000 2.185 7 I HA -0.227 3.943 4.170 -0.000 0.000 0.246 7 I C 2.350 178.464 176.117 -0.005 0.000 1.088 7 I CA 1.513 62.784 61.300 -0.048 0.000 1.347 7 I CB -0.655 37.306 38.000 -0.064 0.000 1.041 7 I HN 0.291 nan 8.210 nan 0.000 0.415 8 I N 0.069 120.636 120.570 -0.006 0.000 2.163 8 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 8 I C 2.615 178.743 176.117 0.017 0.000 1.085 8 I CA 1.612 62.933 61.300 0.034 0.000 1.347 8 I CB -0.529 37.488 38.000 0.029 0.000 1.044 8 I HN 0.141 nan 8.210 nan 0.000 0.408 9 R N 0.850 121.346 120.500 -0.007 0.000 2.083 9 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 9 R C 1.908 178.194 176.300 -0.023 0.000 1.137 9 R CA 1.788 57.880 56.100 -0.013 0.000 0.951 9 R CB -0.852 29.436 30.300 -0.021 0.000 0.851 9 R HN 0.362 nan 8.270 nan 0.000 0.434 10 D N 1.079 121.459 120.400 -0.033 0.000 2.123 10 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 10 D C 2.006 178.263 176.300 -0.071 0.000 0.992 10 D CA 1.167 55.135 54.000 -0.053 0.000 0.833 10 D CB -0.290 40.477 40.800 -0.055 0.000 0.954 10 D HN 0.223 nan 8.370 nan 0.000 0.455 11 L N 0.451 121.642 121.223 -0.052 0.000 2.093 11 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 11 L C 2.866 179.702 176.870 -0.057 0.000 1.085 11 L CA 1.550 56.344 54.840 -0.078 0.000 0.755 11 L CB -0.858 41.193 42.059 -0.015 0.000 0.904 11 L HN 0.088 nan 8.230 nan 0.000 0.435 12 E N 0.743 120.932 120.200 -0.018 0.000 2.153 12 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 12 E C 2.234 178.815 176.600 -0.031 0.000 0.988 12 E CA 1.394 57.789 56.400 -0.009 0.000 0.811 12 E CB -0.474 29.228 29.700 0.004 0.000 0.746 12 E HN 0.464 nan 8.360 nan 0.000 0.466 13 R N -0.253 120.218 120.500 -0.048 0.000 2.075 13 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 13 R C 1.975 178.227 176.300 -0.081 0.000 1.114 13 R CA 1.194 57.260 56.100 -0.057 0.000 0.972 13 R CB 0.249 30.514 30.300 -0.058 0.000 0.869 13 R HN 0.288 nan 8.270 nan 0.000 0.437 14 E N 0.044 120.176 120.200 -0.115 0.000 2.511 14 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 14 E C 0.050 176.562 176.600 -0.148 0.000 1.066 14 E CA 0.232 56.538 56.400 -0.157 0.000 0.871 14 E CB 0.010 29.570 29.700 -0.235 0.000 0.863 14 E HN 0.230 nan 8.360 nan 0.000 0.520 15 N N -1.016 117.625 118.700 -0.098 0.000 2.984 15 N HA -0.176 4.564 4.740 -0.000 0.000 0.227 15 N C -0.514 174.969 175.510 -0.045 0.000 0.903 15 N CA 0.744 53.756 53.050 -0.062 0.000 0.995 15 N CB -1.303 37.149 38.487 -0.058 0.000 1.065 15 N HN -0.013 nan 8.380 nan 0.000 0.585 16 V N 0.960 120.821 119.914 -0.088 0.000 2.814 16 V HA 0.280 4.400 4.120 -0.000 0.000 0.307 16 V C 1.828 177.981 176.094 0.098 0.000 1.089 16 V CA 0.617 62.888 62.300 -0.049 0.000 1.212 16 V CB 0.461 32.148 31.823 -0.227 0.000 0.912 16 V HN 0.374 nan 8.190 nan 0.000 0.497 17 G N 4.941 113.882 108.800 0.235 0.000 2.491 17 G HA2 0.244 4.204 3.960 -0.000 0.000 0.238 17 G HA3 0.244 4.204 3.960 -0.000 0.000 0.238 17 G C -0.882 174.201 174.900 0.304 0.000 1.277 17 G CA -0.577 44.682 45.100 0.266 0.000 0.851 17 G HN 0.676 nan 8.290 nan 0.000 0.573 18 P HA -0.125 nan 4.420 nan 0.000 0.219 18 P C 1.111 178.539 177.300 0.213 0.000 1.146 18 P CA 1.092 64.299 63.100 0.178 0.000 0.808 18 P CB 0.327 32.093 31.700 0.111 0.000 0.779 19 E N 0.086 120.390 120.200 0.174 0.000 2.113 19 E HA -0.237 4.113 4.350 -0.000 0.000 0.210 19 E C 1.857 178.540 176.600 0.138 0.000 1.040 19 E CA 1.686 58.154 56.400 0.113 0.000 0.847 19 E CB -1.356 28.299 29.700 -0.076 0.000 0.755 19 E HN 0.287 nan 8.360 nan 0.000 0.459 20 F N 0.565 120.732 119.950 0.362 0.000 2.126 20 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 20 F C 2.559 178.647 175.800 0.479 0.000 1.096 20 F CA 1.356 59.597 58.000 0.402 0.000 1.255 20 F CB -1.069 37.912 39.000 -0.032 0.000 0.997 20 F HN 0.137 nan 8.300 nan 0.000 0.479 21 G N -0.260 108.811 108.800 0.452 0.000 2.433 21 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 21 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 21 G C 1.461 176.506 174.900 0.241 0.000 1.186 21 G CA 0.869 46.151 45.100 0.304 0.000 0.779 21 G HN 0.365 nan 8.290 nan 0.000 0.543 22 E N -0.395 119.940 120.200 0.225 0.000 2.171 22 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 22 E C 1.975 178.693 176.600 0.197 0.000 0.997 22 E CA 0.788 57.316 56.400 0.213 0.000 0.810 22 E CB -0.259 29.601 29.700 0.265 0.000 0.738 22 E HN 0.530 nan 8.360 nan 0.000 0.467 23 F N 1.139 121.020 119.950 -0.114 0.000 2.075 23 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 23 F C 1.910 177.727 175.800 0.029 0.000 1.113 23 F CA 1.211 59.027 58.000 -0.305 0.000 1.218 23 F CB 0.026 38.883 39.000 -0.239 0.000 0.984 23 F HN -0.077 nan 8.300 nan 0.000 0.472 24 L N 0.112 121.405 121.223 0.117 0.000 2.042 24 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 24 L C 1.985 178.846 176.870 -0.015 0.000 1.076 24 L CA 2.020 56.884 54.840 0.041 0.000 0.749 24 L CB -1.100 41.015 42.059 0.093 0.000 0.893 24 L HN 0.256 nan 8.230 nan 0.000 0.432 25 N N -0.700 118.004 118.700 0.006 0.000 2.120 25 N HA -0.170 4.569 4.740 -0.000 0.000 0.188 25 N C 1.675 177.172 175.510 -0.020 0.000 1.024 25 N CA 1.928 54.980 53.050 0.003 0.000 0.852 25 N CB 0.022 38.526 38.487 0.028 0.000 1.003 25 N HN 0.414 nan 8.380 nan 0.000 0.424 26 T N -1.465 113.060 114.554 -0.047 0.000 3.081 26 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 26 T C 0.650 175.263 174.700 -0.146 0.000 1.100 26 T CA -0.187 61.878 62.100 -0.058 0.000 1.038 26 T CB -0.005 68.865 68.868 0.003 0.000 0.962 26 T HN 0.005 nan 8.240 nan 0.000 0.516 27 L N 2.811 123.875 121.223 -0.266 0.000 2.456 27 L HA 0.526 4.866 4.340 -0.000 0.000 0.277 27 L C -0.258 176.521 176.870 -0.153 0.000 1.124 27 L CA 0.665 55.294 54.840 -0.351 0.000 0.880 27 L CB -0.642 41.095 42.059 -0.537 0.000 1.192 27 L HN 0.637 nan 8.230 nan 0.000 0.463 28 Q N 3.099 122.824 119.800 -0.125 0.000 2.309 28 Q HA 0.621 4.961 4.340 -0.000 0.000 0.273 28 Q C -0.527 175.429 176.000 -0.073 0.000 1.040 28 Q CA -0.467 55.291 55.803 -0.075 0.000 0.834 28 Q CB 1.804 30.514 28.738 -0.047 0.000 1.345 28 Q HN 0.734 nan 8.270 nan 0.000 0.414 29 T N -2.916 111.593 114.554 -0.074 0.000 2.924 29 T HA 0.898 5.248 4.350 -0.000 0.000 0.291 29 T C -0.325 174.339 174.700 -0.060 0.000 1.045 29 T CA 0.151 62.209 62.100 -0.071 0.000 1.015 29 T CB 1.874 70.685 68.868 -0.095 0.000 1.103 29 T HN 1.343 nan 8.240 nan 0.000 0.496 30 D N 0.011 120.380 120.400 -0.052 0.000 2.402 30 D HA 0.603 5.243 4.640 -0.000 0.000 0.252 30 D C 0.477 176.749 176.300 -0.046 0.000 1.294 30 D CA -0.368 53.605 54.000 -0.045 0.000 0.948 30 D CB 0.556 41.336 40.800 -0.032 0.000 1.202 30 D HN 1.212 nan 8.370 nan 0.000 0.561 31 L N -0.027 121.163 121.223 -0.055 0.000 2.650 31 L HA 0.632 4.972 4.340 -0.000 0.000 0.239 31 L C 1.179 178.024 176.870 -0.041 0.000 1.412 31 L CA 0.829 55.637 54.840 -0.054 0.000 1.219 31 L CB -1.638 40.382 42.059 -0.066 0.000 1.534 31 L HN 1.015 nan 8.230 nan 0.000 0.430 32 N N -0.767 117.913 118.700 -0.034 0.000 2.217 32 N HA 0.455 5.195 4.740 -0.000 0.000 0.239 32 N C 0.397 175.894 175.510 -0.023 0.000 1.330 32 N CA 0.619 53.653 53.050 -0.026 0.000 0.838 32 N CB 0.519 38.992 38.487 -0.024 0.000 1.287 32 N HN 1.114 nan 8.380 nan 0.000 0.498 33 S N -2.326 113.359 115.700 -0.025 0.000 2.548 33 S HA 0.613 5.083 4.470 -0.000 0.000 0.286 33 S C 0.957 175.543 174.600 -0.023 0.000 1.098 33 S CA 0.802 58.989 58.200 -0.021 0.000 0.930 33 S CB 1.354 64.542 63.200 -0.019 0.000 1.070 33 S HN 0.560 nan 8.310 nan 0.000 0.480 34 E N 1.888 122.076 120.200 -0.019 0.000 2.118 34 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 34 E C 0.828 177.415 176.600 -0.022 0.000 0.992 34 E CA 1.538 57.926 56.400 -0.019 0.000 0.804 34 E CB -0.524 29.167 29.700 -0.014 0.000 0.741 34 E HN 0.770 nan 8.360 nan 0.000 0.458 35 K N 1.483 121.871 120.400 -0.019 0.000 2.436 35 K HA 0.109 4.429 4.320 -0.000 0.000 0.282 35 K C -2.565 174.016 176.600 -0.032 0.000 1.044 35 K CA -1.833 54.442 56.287 -0.020 0.000 1.028 35 K CB 0.639 33.133 32.500 -0.011 0.000 0.919 35 K HN 0.099 nan 8.250 nan 0.000 0.474 36 P HA 0.064 nan 4.420 nan 0.000 0.271 36 P C -2.313 174.950 177.300 -0.062 0.000 1.218 36 P CA -1.418 61.649 63.100 -0.055 0.000 0.780 36 P CB 0.411 32.074 31.700 -0.062 0.000 0.901 37 P HA -0.165 nan 4.420 nan 0.000 0.219 37 P C 1.438 178.683 177.300 -0.091 0.000 1.144 37 P CA 1.081 64.127 63.100 -0.090 0.000 0.806 37 P CB -0.165 31.462 31.700 -0.121 0.000 0.771 38 I N -0.780 119.730 120.570 -0.100 0.000 2.233 38 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 38 I C 2.019 178.090 176.117 -0.077 0.000 1.093 38 I CA 1.612 62.846 61.300 -0.111 0.000 1.380 38 I CB 0.027 37.941 38.000 -0.143 0.000 1.067 38 I HN -0.171 nan 8.210 nan 0.000 0.413 39 E N 0.436 120.601 120.200 -0.057 0.000 2.204 39 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 39 E C 2.135 178.746 176.600 0.019 0.000 0.989 39 E CA 1.006 57.395 56.400 -0.020 0.000 0.824 39 E CB 0.016 29.705 29.700 -0.018 0.000 0.756 39 E HN 0.533 nan 8.360 nan 0.000 0.477 40 Q N -0.426 119.374 119.800 0.001 0.000 2.079 40 Q HA -0.113 4.226 4.340 -0.000 0.000 0.200 40 Q C 2.330 178.358 176.000 0.047 0.000 0.974 40 Q CA 1.419 57.231 55.803 0.014 0.000 0.840 40 Q CB -0.193 28.534 28.738 -0.018 0.000 0.898 40 Q HN 0.264 nan 8.270 nan 0.000 0.430 41 V N 0.949 120.884 119.914 0.035 0.000 2.307 41 V HA -0.276 3.843 4.120 -0.000 0.000 0.245 41 V C 2.002 178.220 176.094 0.208 0.000 1.045 41 V CA 1.889 64.250 62.300 0.101 0.000 1.024 41 V CB -0.238 31.611 31.823 0.043 0.000 0.651 41 V HN 0.245 nan 8.190 nan 0.000 0.449 42 K N 0.728 121.218 120.400 0.151 0.000 2.059 42 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 42 K C 2.432 179.225 176.600 0.323 0.000 1.050 42 K CA 2.229 58.667 56.287 0.252 0.000 0.927 42 K CB -0.428 32.146 32.500 0.124 0.000 0.714 42 K HN 0.777 nan 8.250 nan 0.000 0.447 43 S N 0.518 116.349 115.700 0.217 0.000 2.348 43 S HA -0.237 4.233 4.470 -0.000 0.000 0.221 43 S C 2.023 176.753 174.600 0.217 0.000 1.033 43 S CA 1.179 59.489 58.200 0.185 0.000 1.010 43 S CB -0.387 62.886 63.200 0.120 0.000 0.891 43 S HN 0.324 nan 8.310 nan 0.000 0.442 44 Q N 0.567 120.520 119.800 0.256 0.000 2.124 44 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 44 Q C 2.345 178.710 176.000 0.607 0.000 0.977 44 Q CA 1.440 57.461 55.803 0.364 0.000 0.850 44 Q CB -0.378 28.508 28.738 0.247 0.000 0.901 44 Q HN 0.558 nan 8.270 nan 0.000 0.429 45 L N 0.476 122.021 121.223 0.538 0.000 2.027 45 L HA -0.211 4.129 4.340 -0.000 0.000 0.206 45 L C 2.031 179.046 176.870 0.242 0.000 1.074 45 L CA 1.339 56.362 54.840 0.304 0.000 0.745 45 L CB -0.114 42.112 42.059 0.279 0.000 0.898 45 L HN 0.230 nan 8.230 nan 0.000 0.433 46 E N -1.310 119.003 120.200 0.189 0.000 2.268 46 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 46 E C 1.832 178.478 176.600 0.078 0.000 0.995 46 E CA 1.354 57.786 56.400 0.053 0.000 0.836 46 E CB 0.113 29.820 29.700 0.010 0.000 0.763 46 E HN 0.480 nan 8.360 nan 0.000 0.491 47 T N -0.876 113.762 114.554 0.140 0.000 2.739 47 T HA -0.111 4.239 4.350 -0.000 0.000 0.249 47 T C 1.657 176.405 174.700 0.081 0.000 1.050 47 T CA 1.107 63.272 62.100 0.109 0.000 1.165 47 T CB -0.399 68.548 68.868 0.131 0.000 0.872 47 T HN 0.298 nan 8.240 nan 0.000 0.411 48 H N -0.138 118.940 119.070 0.013 0.000 2.387 48 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 48 H C 1.300 176.342 175.328 -0.476 0.000 1.099 48 H CA 1.666 57.586 56.048 -0.213 0.000 1.315 48 H CB -0.129 29.544 29.762 -0.149 0.000 1.380 48 H HN 0.315 nan 8.280 nan 0.000 0.513 49 F N -0.470 119.516 119.950 0.060 0.000 2.727 49 F HA 0.141 4.667 4.527 -0.000 0.000 0.302 49 F C 1.132 176.892 175.800 -0.066 0.000 1.097 49 F CA 0.141 58.110 58.000 -0.051 0.000 1.330 49 F CB 0.110 39.017 39.000 -0.155 0.000 1.084 49 F HN 0.126 nan 8.300 nan 0.000 0.578 50 N N 1.364 120.097 118.700 0.055 0.000 2.725 50 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 50 N C 0.442 175.960 175.510 0.013 0.000 1.031 50 N CA 0.272 53.332 53.050 0.016 0.000 0.720 50 N CB -1.202 37.281 38.487 -0.007 0.000 0.930 50 N HN 0.357 nan 8.380 nan 0.000 0.543 51 L N -0.613 120.599 121.223 -0.018 0.000 2.610 51 L HA 0.048 4.388 4.340 -0.000 0.000 0.232 51 L C 2.298 179.078 176.870 -0.151 0.000 1.149 51 L CA 0.753 55.531 54.840 -0.104 0.000 0.872 51 L CB -0.193 41.752 42.059 -0.189 0.000 0.992 51 L HN 0.355 nan 8.230 nan 0.000 0.447 52 A N 0.262 123.030 122.820 -0.087 0.000 1.858 52 A HA -0.298 4.022 4.320 -0.000 0.000 0.216 52 A C 2.197 179.765 177.584 -0.028 0.000 1.190 52 A CA 2.024 54.017 52.037 -0.073 0.000 0.617 52 A CB -0.678 18.308 19.000 -0.025 0.000 0.827 52 A HN 0.518 nan 8.150 nan 0.000 0.443 53 H N -0.432 118.603 119.070 -0.058 0.000 2.353 53 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 53 H C 1.989 177.297 175.328 -0.035 0.000 1.090 53 H CA 2.006 58.032 56.048 -0.038 0.000 1.327 53 H CB -0.184 29.562 29.762 -0.028 0.000 1.383 53 H HN 0.607 nan 8.280 nan 0.000 0.508 54 E N -0.914 119.199 120.200 -0.145 0.000 2.110 54 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 54 E C 1.747 178.257 176.600 -0.150 0.000 0.988 54 E CA 1.634 57.922 56.400 -0.187 0.000 0.804 54 E CB 0.095 29.722 29.700 -0.122 0.000 0.745 54 E HN 0.569 nan 8.360 nan 0.000 0.458 55 T N 0.692 115.161 114.554 -0.142 0.000 2.812 55 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 55 T C 1.817 176.506 174.700 -0.018 0.000 1.042 55 T CA 0.795 62.855 62.100 -0.067 0.000 1.140 55 T CB -0.135 68.568 68.868 -0.275 0.000 0.870 55 T HN 0.187 nan 8.240 nan 0.000 0.445 56 Q N 0.515 120.264 119.800 -0.085 0.000 2.030 56 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 56 Q C 2.458 178.409 176.000 -0.083 0.000 0.986 56 Q CA 1.246 57.007 55.803 -0.071 0.000 0.843 56 Q CB -0.148 28.556 28.738 -0.056 0.000 0.904 56 Q HN 0.376 nan 8.270 nan 0.000 0.420 57 E N 0.124 120.215 120.200 -0.183 0.000 2.150 57 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 57 E C 1.601 178.206 176.600 0.007 0.000 0.985 57 E CA 0.436 56.748 56.400 -0.145 0.000 0.814 57 E CB -0.348 29.173 29.700 -0.298 0.000 0.752 57 E HN 0.265 nan 8.360 nan 0.000 0.466 58 F N 1.321 121.188 119.950 -0.138 0.000 2.126 58 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 58 F C 2.492 178.264 175.800 -0.047 0.000 1.096 58 F CA 1.657 59.603 58.000 -0.090 0.000 1.255 58 F CB -0.755 38.187 39.000 -0.096 0.000 0.997 58 F HN -0.037 nan 8.300 nan 0.000 0.479 59 S N 0.136 115.786 115.700 -0.082 0.000 2.336 59 S HA -0.126 4.344 4.470 -0.000 0.000 0.216 59 S C 2.373 176.930 174.600 -0.071 0.000 1.032 59 S CA 0.825 58.929 58.200 -0.160 0.000 0.973 59 S CB -0.553 62.580 63.200 -0.112 0.000 0.888 59 S HN 0.435 nan 8.310 nan 0.000 0.455 60 R N 0.785 121.264 120.500 -0.036 0.000 2.226 60 R HA -0.047 4.293 4.340 -0.000 0.000 0.246 60 R C 1.015 177.310 176.300 -0.009 0.000 1.161 60 R CA 1.249 57.338 56.100 -0.018 0.000 0.997 60 R CB -0.102 30.190 30.300 -0.014 0.000 0.870 60 R HN 0.376 nan 8.270 nan 0.000 0.465 61 K N -0.675 119.724 120.400 -0.002 0.000 2.437 61 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 61 K C -0.157 176.451 176.600 0.013 0.000 1.026 61 K CA 0.072 56.368 56.287 0.014 0.000 1.153 61 K CB 0.419 32.935 32.500 0.028 0.000 0.863 61 K HN 0.183 nan 8.250 nan 0.000 0.502 62 N N 1.387 120.077 118.700 -0.016 0.000 2.588 62 N HA -0.006 4.734 4.740 -0.000 0.000 0.298 62 N C -1.355 174.130 175.510 -0.043 0.000 1.718 62 N CA -0.102 52.926 53.050 -0.037 0.000 0.888 62 N CB 0.719 39.158 38.487 -0.080 0.000 1.389 62 N HN 0.049 nan 8.380 nan 0.000 0.491 63 D N 1.835 122.222 120.400 -0.022 0.000 2.689 63 D HA -0.216 4.424 4.640 -0.000 0.000 0.237 63 D C -0.638 175.654 176.300 -0.013 0.000 1.148 63 D CA 1.321 55.312 54.000 -0.015 0.000 0.656 63 D CB -1.416 39.375 40.800 -0.015 0.000 1.050 63 D HN 0.717 nan 8.370 nan 0.000 0.426 64 N N -3.062 115.627 118.700 -0.017 0.000 2.708 64 N HA -0.275 4.465 4.740 -0.000 0.000 0.249 64 N C 0.053 175.557 175.510 -0.009 0.000 1.097 64 N CA 0.802 53.843 53.050 -0.015 0.000 0.710 64 N CB -1.501 36.985 38.487 -0.002 0.000 1.032 64 N HN 0.610 nan 8.380 nan 0.000 0.551 65 A N -0.111 122.698 122.820 -0.019 0.000 2.498 65 A HA 0.398 4.718 4.320 -0.000 0.000 0.239 65 A C -1.712 175.867 177.584 -0.009 0.000 1.068 65 A CA -0.852 51.202 52.037 0.028 0.000 0.766 65 A CB 0.223 19.254 19.000 0.052 0.000 1.003 65 A HN 0.245 nan 8.150 nan 0.000 0.497 66 P HA 0.140 nan 4.420 nan 0.000 0.252 66 P C 0.968 178.256 177.300 -0.020 0.000 1.727 66 P CA -0.106 62.994 63.100 -0.001 0.000 1.134 66 P CB -0.112 31.594 31.700 0.009 0.000 1.876 67 V N 0.501 120.379 119.914 -0.061 0.000 2.720 67 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 67 V C 1.632 177.833 176.094 0.177 0.000 1.082 67 V CA 2.156 64.423 62.300 -0.054 0.000 1.101 67 V CB -1.420 30.112 31.823 -0.485 0.000 0.693 67 V HN 0.289 nan 8.190 nan 0.000 0.479 68 D N 1.596 122.109 120.400 0.187 0.000 2.347 68 D HA -0.072 4.567 4.640 -0.000 0.000 0.215 68 D C 1.013 177.352 176.300 0.066 0.000 0.976 68 D CA 0.844 55.015 54.000 0.286 0.000 0.884 68 D CB -0.124 40.842 40.800 0.277 0.000 0.915 68 D HN 0.782 nan 8.370 nan 0.000 0.526 69 K N -0.200 120.201 120.400 0.002 0.000 3.333 69 K HA 0.208 4.528 4.320 -0.000 0.000 0.173 69 K C -0.041 176.510 176.600 -0.082 0.000 1.138 69 K CA -0.263 55.994 56.287 -0.051 0.000 0.771 69 K CB -0.226 32.258 32.500 -0.027 0.000 0.982 69 K HN -0.001 nan 8.250 nan 0.000 0.572 70 L N 0.277 121.436 121.223 -0.106 0.000 2.131 70 L HA 0.031 4.371 4.340 -0.000 0.000 0.206 70 L C 1.961 178.743 176.870 -0.145 0.000 1.087 70 L CA 0.951 55.690 54.840 -0.169 0.000 0.767 70 L CB -0.376 41.618 42.059 -0.109 0.000 0.917 70 L HN 0.353 nan 8.230 nan 0.000 0.441 71 L N -1.083 120.123 121.223 -0.028 0.000 2.044 71 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 71 L C 2.575 179.542 176.870 0.161 0.000 1.075 71 L CA 1.256 56.199 54.840 0.171 0.000 0.747 71 L CB -1.000 41.126 42.059 0.112 0.000 0.903 71 L HN 0.156 nan 8.230 nan 0.000 0.435 72 T N -0.370 114.199 114.554 0.025 0.000 2.849 72 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 72 T C 1.629 176.314 174.700 -0.025 0.000 1.066 72 T CA 1.323 63.423 62.100 0.000 0.000 1.130 72 T CB -0.239 68.612 68.868 -0.029 0.000 0.864 72 T HN 0.244 nan 8.240 nan 0.000 0.481 73 N N 0.107 118.767 118.700 -0.067 0.000 2.048 73 N HA -0.058 4.681 4.740 -0.000 0.000 0.193 73 N C 1.474 176.907 175.510 -0.127 0.000 1.061 73 N CA 1.342 54.326 53.050 -0.110 0.000 0.849 73 N CB -0.555 37.811 38.487 -0.201 0.000 1.044 73 N HN 0.401 nan 8.380 nan 0.000 0.429 74 Y N 0.183 120.278 120.300 -0.342 0.000 2.060 74 Y HA -0.107 4.443 4.550 -0.000 0.000 0.276 74 Y C 0.194 175.927 175.900 -0.279 0.000 1.127 74 Y CA 1.288 59.156 58.100 -0.387 0.000 1.104 74 Y CB -0.893 37.190 38.460 -0.628 0.000 0.983 74 Y HN 0.085 nan 8.280 nan 0.000 0.483 75 Y N 1.696 121.861 120.300 -0.225 0.000 2.426 75 Y HA 0.075 4.625 4.550 -0.000 0.000 0.344 75 Y C 0.739 176.534 175.900 -0.176 0.000 1.256 75 Y CA -0.413 57.536 58.100 -0.251 0.000 1.451 75 Y CB -0.167 38.214 38.460 -0.132 0.000 1.342 75 Y HN 0.321 nan 8.280 nan 0.000 0.600 76 N N -0.352 118.378 118.700 0.049 0.000 2.476 76 N HA 0.116 4.856 4.740 -0.000 0.000 0.287 76 N C 0.489 176.036 175.510 0.062 0.000 1.262 76 N CA -0.490 52.581 53.050 0.035 0.000 0.980 76 N CB 0.173 38.681 38.487 0.034 0.000 1.163 76 N HN 0.633 nan 8.380 nan 0.000 0.592 77 N N -1.463 117.268 118.700 0.052 0.000 2.069 77 N HA -0.273 4.467 4.740 -0.000 0.000 0.191 77 N C 1.451 176.997 175.510 0.060 0.000 1.031 77 N CA 1.389 54.464 53.050 0.041 0.000 0.852 77 N CB -0.380 38.129 38.487 0.037 0.000 1.018 77 N HN 0.590 nan 8.380 nan 0.000 0.423 78 Y N 1.219 121.513 120.300 -0.009 0.000 2.060 78 Y HA -0.154 4.396 4.550 -0.000 0.000 0.276 78 Y C 2.208 178.103 175.900 -0.008 0.000 1.127 78 Y CA 2.066 60.163 58.100 -0.004 0.000 1.104 78 Y CB -0.592 37.872 38.460 0.008 0.000 0.983 78 Y HN 0.152 nan 8.280 nan 0.000 0.483 79 E N -0.524 119.795 120.200 0.200 0.000 2.132 79 E HA -0.366 3.984 4.350 -0.000 0.000 0.218 79 E C 2.213 178.710 176.600 -0.171 0.000 1.058 79 E CA 2.367 58.841 56.400 0.124 0.000 0.882 79 E CB -0.837 29.020 29.700 0.261 0.000 0.774 79 E HN 0.445 nan 8.360 nan 0.000 0.467 80 V N 1.221 121.001 119.914 -0.223 0.000 2.358 80 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 80 V C 1.439 177.344 176.094 -0.314 0.000 1.047 80 V CA 2.199 64.247 62.300 -0.421 0.000 1.035 80 V CB -0.383 31.287 31.823 -0.255 0.000 0.658 80 V HN 0.277 nan 8.190 nan 0.000 0.452 81 N N -1.018 117.538 118.700 -0.239 0.000 2.512 81 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 81 N C 1.491 176.849 175.510 -0.255 0.000 1.073 81 N CA 0.900 53.824 53.050 -0.211 0.000 0.911 81 N CB 0.215 38.611 38.487 -0.153 0.000 0.964 81 N HN 0.357 nan 8.380 nan 0.000 0.447 82 V N 1.087 120.784 119.914 -0.362 0.000 2.407 82 V HA -0.012 4.108 4.120 -0.000 0.000 0.245 82 V C 0.801 176.800 176.094 -0.159 0.000 1.041 82 V CA 0.525 62.632 62.300 -0.322 0.000 1.040 82 V CB -0.176 31.367 31.823 -0.466 0.000 0.671 82 V HN 0.252 nan 8.190 nan 0.000 0.455 83 L N 2.118 123.243 121.223 -0.164 0.000 2.667 83 L HA -0.072 4.268 4.340 -0.000 0.000 0.278 83 L C 1.386 178.232 176.870 -0.040 0.000 1.217 83 L CA 0.878 55.662 54.840 -0.093 0.000 0.935 83 L CB 0.007 41.945 42.059 -0.201 0.000 1.193 83 L HN 0.512 nan 8.230 nan 0.000 0.493 84 E N 3.007 123.232 120.200 0.042 0.000 2.676 84 E HA 0.054 4.404 4.350 -0.000 0.000 0.225 84 E C -0.266 176.428 176.600 0.157 0.000 0.944 84 E CA -0.307 56.138 56.400 0.075 0.000 1.156 84 E CB 0.532 30.271 29.700 0.065 0.000 1.117 84 E HN 0.363 nan 8.360 nan 0.000 0.523 85 F N 2.183 122.147 119.950 0.023 0.000 2.676 85 F HA 0.350 4.877 4.527 -0.000 0.000 0.371 85 F C -1.107 174.693 175.800 -0.001 0.000 1.141 85 F CA -0.898 57.131 58.000 0.048 0.000 1.133 85 F CB 1.240 40.268 39.000 0.046 0.000 1.376 85 F HN -0.246 nan 8.300 nan 0.000 0.491 86 V N 5.712 125.625 119.914 -0.002 0.000 2.617 86 V HA 0.396 4.516 4.120 -0.000 0.000 0.298 86 V C -0.301 175.693 176.094 -0.167 0.000 1.048 86 V CA -0.748 61.456 62.300 -0.160 0.000 0.964 86 V CB 1.978 33.482 31.823 -0.531 0.000 1.004 86 V HN 0.582 nan 8.190 nan 0.000 0.466 87 L N 4.153 125.325 121.223 -0.086 0.000 2.427 87 L HA 0.453 4.793 4.340 -0.000 0.000 0.264 87 L C -0.301 176.569 176.870 -0.001 0.000 0.989 87 L CA -0.281 54.547 54.840 -0.020 0.000 0.865 87 L CB 1.394 43.477 42.059 0.041 0.000 1.209 87 L HN 0.774 nan 8.230 nan 0.000 0.430 88 Q N 4.244 124.062 119.800 0.031 0.000 2.406 88 Q HA 0.193 4.533 4.340 -0.000 0.000 0.242 88 Q C -0.353 175.766 176.000 0.199 0.000 1.036 88 Q CA -0.580 55.347 55.803 0.208 0.000 0.904 88 Q CB 1.202 30.207 28.738 0.445 0.000 1.244 88 Q HN 0.605 nan 8.270 nan 0.000 0.478 89 M N 4.599 124.284 119.600 0.142 0.000 3.213 89 M HA 0.278 4.758 4.480 -0.000 0.000 0.275 89 M C -0.070 176.290 176.300 0.099 0.000 1.424 89 M CA 0.689 56.044 55.300 0.092 0.000 1.561 89 M CB -0.164 32.457 32.600 0.034 0.000 1.109 89 M HN 0.777 nan 8.290 nan 0.000 0.552 90 G N 1.191 110.084 108.800 0.155 0.000 2.757 90 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.638 90 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.638 90 G C -0.831 174.261 174.900 0.320 0.000 1.344 90 G CA -0.915 44.285 45.100 0.166 0.000 0.855 90 G HN 0.497 nan 8.290 nan 0.000 0.537 91 F N 0.051 120.050 119.950 0.081 0.000 2.440 91 F HA 0.628 5.155 4.527 -0.000 0.000 0.328 91 F C 1.160 176.934 175.800 -0.043 0.000 1.070 91 F CA -0.322 57.723 58.000 0.075 0.000 1.011 91 F CB 2.103 41.152 39.000 0.082 0.000 1.226 91 F HN 0.618 nan 8.300 nan 0.000 0.491 92 S N 1.619 117.350 115.700 0.051 0.000 2.545 92 S HA 0.163 4.632 4.470 -0.000 0.000 0.275 92 S C 1.144 175.627 174.600 -0.194 0.000 1.299 92 S CA -0.864 57.260 58.200 -0.128 0.000 1.048 92 S CB 0.970 64.107 63.200 -0.104 0.000 0.938 92 S HN 0.720 nan 8.310 nan 0.000 0.496 93 R N 2.904 123.182 120.500 -0.369 0.000 2.092 93 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 93 R C 0.277 176.456 176.300 -0.202 0.000 1.119 93 R CA 1.446 57.247 56.100 -0.499 0.000 0.970 93 R CB -0.801 28.930 30.300 -0.948 0.000 0.864 93 R HN 0.508 nan 8.270 nan 0.000 0.440 94 D N 1.467 121.753 120.400 -0.191 0.000 2.384 94 D HA 0.031 4.671 4.640 -0.000 0.000 0.222 94 D C 0.492 176.677 176.300 -0.192 0.000 0.976 94 D CA 0.798 54.711 54.000 -0.145 0.000 0.915 94 D CB -0.024 40.703 40.800 -0.121 0.000 0.896 94 D HN 0.292 nan 8.370 nan 0.000 0.523 95 L N 0.316 121.398 121.223 -0.236 0.000 2.346 95 L HA 0.308 4.648 4.340 -0.000 0.000 0.274 95 L C 0.591 177.340 176.870 -0.201 0.000 1.007 95 L CA -1.083 53.576 54.840 -0.302 0.000 0.818 95 L CB 1.888 43.667 42.059 -0.467 0.000 1.284 95 L HN -0.223 nan 8.230 nan 0.000 0.424 96 S N 0.977 116.568 115.700 -0.181 0.000 2.572 96 S HA 0.170 4.640 4.470 -0.000 0.000 0.279 96 S C 1.200 175.679 174.600 -0.201 0.000 1.341 96 S CA -0.553 57.568 58.200 -0.133 0.000 1.043 96 S CB 0.910 64.052 63.200 -0.098 0.000 0.887 96 S HN 0.491 nan 8.310 nan 0.000 0.516 97 I N 3.072 123.519 120.570 -0.205 0.000 2.121 97 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 97 I C -0.465 175.485 176.117 -0.278 0.000 1.047 97 I CA 1.721 62.837 61.300 -0.306 0.000 1.308 97 I CB -1.311 36.226 38.000 -0.772 0.000 1.015 97 I HN 0.682 nan 8.210 nan 0.000 0.410 98 P HA -0.148 nan 4.420 nan 0.000 0.219 98 P C 2.137 179.310 177.300 -0.211 0.000 1.150 98 P CA 1.259 64.121 63.100 -0.397 0.000 0.814 98 P CB -0.013 31.122 31.700 -0.941 0.000 0.787 99 L N 0.412 121.506 121.223 -0.214 0.000 2.046 99 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 99 L C 2.257 179.063 176.870 -0.106 0.000 1.077 99 L CA 1.790 56.535 54.840 -0.158 0.000 0.747 99 L CB -1.119 40.791 42.059 -0.248 0.000 0.896 99 L HN -0.121 nan 8.230 nan 0.000 0.432 100 N N -0.579 117.914 118.700 -0.345 0.000 2.069 100 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 100 N C 1.792 177.083 175.510 -0.364 0.000 1.031 100 N CA 1.967 54.666 53.050 -0.585 0.000 0.852 100 N CB -0.401 37.155 38.487 -1.551 0.000 1.018 100 N HN 0.277 nan 8.380 nan 0.000 0.423 101 V N 0.203 119.967 119.914 -0.250 0.000 2.469 101 V HA -0.212 3.908 4.120 -0.000 0.000 0.251 101 V C 1.975 178.133 176.094 0.107 0.000 1.064 101 V CA 1.458 63.795 62.300 0.062 0.000 1.066 101 V CB -0.772 31.173 31.823 0.203 0.000 0.667 101 V HN 0.452 nan 8.190 nan 0.000 0.461 102 W N 0.011 121.280 121.300 -0.051 0.000 2.409 102 W HA -0.146 4.514 4.660 -0.000 0.000 0.299 102 W C 2.231 178.761 176.519 0.018 0.000 1.203 102 W CA 1.140 58.477 57.345 -0.013 0.000 1.298 102 W CB -0.358 29.097 29.460 -0.007 0.000 1.127 102 W HN 0.249 nan 8.180 nan 0.000 0.528 103 F N 0.572 120.595 119.950 0.123 0.000 2.171 103 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 103 F C 2.116 177.840 175.800 -0.126 0.000 1.090 103 F CA 2.316 60.299 58.000 -0.028 0.000 1.293 103 F CB -0.693 38.322 39.000 0.026 0.000 1.013 103 F HN -0.246 nan 8.300 nan 0.000 0.486 104 V N -0.367 119.590 119.914 0.071 0.000 2.343 104 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 104 V C 2.279 178.243 176.094 -0.217 0.000 1.051 104 V CA 1.373 63.694 62.300 0.036 0.000 1.036 104 V CB -0.780 31.145 31.823 0.170 0.000 0.654 104 V HN 0.246 nan 8.190 nan 0.000 0.451 105 L N 0.256 121.307 121.223 -0.287 0.000 2.109 105 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 105 L C 2.114 178.696 176.870 -0.481 0.000 1.086 105 L CA 2.064 56.684 54.840 -0.366 0.000 0.760 105 L CB -0.937 40.923 42.059 -0.331 0.000 0.910 105 L HN 0.426 nan 8.230 nan 0.000 0.437 106 D N -1.738 118.213 120.400 -0.749 0.000 2.144 106 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 106 D C 2.210 178.187 176.300 -0.540 0.000 0.978 106 D CA 0.884 54.381 54.000 -0.838 0.000 0.833 106 D CB 0.198 40.168 40.800 -1.383 0.000 0.961 106 D HN 0.067 nan 8.370 nan 0.000 0.470 107 M N -0.222 119.084 119.600 -0.489 0.000 2.099 107 M HA 0.032 4.512 4.480 -0.000 0.000 0.262 107 M C 1.839 178.070 176.300 -0.115 0.000 1.067 107 M CA 1.177 56.314 55.300 -0.270 0.000 1.124 107 M CB -0.213 32.316 32.600 -0.119 0.000 1.353 107 M HN 0.123 nan 8.290 nan 0.000 0.410 108 I N -0.670 119.828 120.570 -0.119 0.000 2.208 108 I HA -0.371 3.799 4.170 -0.000 0.000 0.245 108 I C 2.448 178.502 176.117 -0.105 0.000 1.097 108 I CA 1.712 62.964 61.300 -0.079 0.000 1.363 108 I CB -0.636 37.253 38.000 -0.185 0.000 1.051 108 I HN 0.428 nan 8.210 nan 0.000 0.413 109 S N 0.404 116.003 115.700 -0.169 0.000 2.368 109 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 109 S C 1.936 176.463 174.600 -0.122 0.000 1.030 109 S CA 1.162 59.272 58.200 -0.151 0.000 0.999 109 S CB -0.615 62.474 63.200 -0.186 0.000 0.844 109 S HN 0.508 nan 8.310 nan 0.000 0.459 110 Q N 0.917 120.635 119.800 -0.136 0.000 2.084 110 Q HA 0.053 4.393 4.340 -0.000 0.000 0.202 110 Q C 2.054 177.996 176.000 -0.096 0.000 0.978 110 Q CA 1.499 57.236 55.803 -0.111 0.000 0.844 110 Q CB -0.518 28.147 28.738 -0.121 0.000 0.898 110 Q HN 0.567 nan 8.270 nan 0.000 0.426 111 L N 0.606 121.776 121.223 -0.089 0.000 2.622 111 L HA -0.017 4.322 4.340 -0.000 0.000 0.233 111 L C 0.819 177.647 176.870 -0.070 0.000 1.156 111 L CA 0.326 55.114 54.840 -0.087 0.000 0.866 111 L CB 0.080 42.113 42.059 -0.043 0.000 0.980 111 L HN 0.110 nan 8.230 nan 0.000 0.448 112 S N -3.772 111.887 115.700 -0.068 0.000 2.941 112 S HA 0.068 4.537 4.470 -0.000 0.000 0.248 112 S C 1.007 175.572 174.600 -0.059 0.000 0.962 112 S CA -0.024 58.141 58.200 -0.059 0.000 1.092 112 S CB -0.236 62.931 63.200 -0.055 0.000 1.113 112 S HN 0.290 nan 8.310 nan 0.000 0.512 113 T N -1.703 112.816 114.554 -0.058 0.000 3.081 113 T HA 0.240 4.590 4.350 -0.000 0.000 0.255 113 T C 0.707 175.385 174.700 -0.037 0.000 1.113 113 T CA 0.329 62.400 62.100 -0.048 0.000 1.082 113 T CB 0.068 68.909 68.868 -0.046 0.000 0.939 113 T HN 0.351 nan 8.240 nan 0.000 0.506 114 S N -0.119 115.558 115.700 -0.038 0.000 2.532 114 S HA 0.605 5.075 4.470 -0.000 0.000 0.301 114 S C 0.809 175.394 174.600 -0.026 0.000 1.083 114 S CA -0.314 57.870 58.200 -0.026 0.000 1.025 114 S CB 1.430 64.617 63.200 -0.020 0.000 1.056 114 S HN 0.445 nan 8.310 nan 0.000 0.494 115 K N 2.032 122.421 120.400 -0.018 0.000 2.458 115 K HA 0.269 4.589 4.320 -0.000 0.000 0.194 115 K C 0.849 177.443 176.600 -0.010 0.000 1.024 115 K CA 0.410 56.688 56.287 -0.016 0.000 1.108 115 K CB -0.171 32.320 32.500 -0.014 0.000 0.846 115 K HN 0.592 nan 8.250 nan 0.000 0.518 116 Q N 1.209 121.005 119.800 -0.007 0.000 2.175 116 Q HA 0.158 4.498 4.340 -0.000 0.000 0.225 116 Q C -1.070 174.926 176.000 -0.007 0.000 0.837 116 Q CA -0.087 55.717 55.803 0.002 0.000 1.032 116 Q CB 0.500 29.249 28.738 0.018 0.000 1.137 116 Q HN 0.593 nan 8.270 nan 0.000 0.483 117 D N 0.214 120.601 120.400 -0.022 0.000 2.294 117 D HA 0.246 4.886 4.640 -0.000 0.000 0.250 117 D C -0.247 176.040 176.300 -0.021 0.000 1.058 117 D CA -0.531 53.447 54.000 -0.036 0.000 0.950 117 D CB 1.190 41.962 40.800 -0.047 0.000 1.158 117 D HN -0.042 nan 8.370 nan 0.000 0.453 118 L N 2.369 123.579 121.223 -0.022 0.000 2.357 118 L HA 0.377 4.716 4.340 -0.000 0.000 0.273 118 L C -2.179 174.692 176.870 0.002 0.000 1.080 118 L CA -1.974 52.864 54.840 -0.003 0.000 0.803 118 L CB 0.602 42.662 42.059 0.002 0.000 1.174 118 L HN 0.212 nan 8.230 nan 0.000 0.443 119 P HA 0.020 nan 4.420 nan 0.000 0.267 119 P C -0.867 176.450 177.300 0.030 0.000 1.200 119 P CA -0.233 62.878 63.100 0.017 0.000 0.772 119 P CB 0.608 32.322 31.700 0.022 0.000 0.855 120 L N 2.682 123.921 121.223 0.027 0.000 2.343 120 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 120 L C -0.520 176.374 176.870 0.040 0.000 1.056 120 L CA 0.021 54.885 54.840 0.041 0.000 0.804 120 L CB 1.024 43.113 42.059 0.049 0.000 1.203 120 L HN 0.184 nan 8.230 nan 0.000 0.440 121 D N 2.778 123.188 120.400 0.016 0.000 2.549 121 D HA 0.273 4.913 4.640 -0.000 0.000 0.251 121 D C -1.789 174.458 176.300 -0.090 0.000 1.153 121 D CA 0.164 54.133 54.000 -0.052 0.000 0.861 121 D CB 1.054 41.773 40.800 -0.135 0.000 1.207 121 D HN 0.459 nan 8.370 nan 0.000 0.543 122 Y N 2.876 123.061 120.300 -0.191 0.000 2.334 122 Y HA 0.414 4.964 4.550 -0.000 0.000 0.336 122 Y C -1.232 174.384 175.900 -0.473 0.000 0.960 122 Y CA -0.851 57.125 58.100 -0.207 0.000 1.164 122 Y CB 0.582 39.005 38.460 -0.063 0.000 1.155 122 Y HN 0.368 nan 8.280 nan 0.000 0.478 123 Y N 6.039 126.190 120.300 -0.249 0.000 2.342 123 Y HA 0.497 5.047 4.550 -0.000 0.000 0.334 123 Y C -0.898 174.943 175.900 -0.099 0.000 1.067 123 Y CA -0.825 57.156 58.100 -0.198 0.000 1.128 123 Y CB 1.634 39.968 38.460 -0.210 0.000 1.200 123 Y HN 0.525 nan 8.280 nan 0.000 0.464 124 L N 4.261 125.491 121.223 0.012 0.000 2.404 124 L HA 0.630 4.970 4.340 -0.000 0.000 0.272 124 L C -1.512 175.444 176.870 0.144 0.000 0.980 124 L CA -0.686 54.247 54.840 0.155 0.000 0.836 124 L CB 1.349 43.554 42.059 0.243 0.000 1.238 124 L HN 0.393 nan 8.230 nan 0.000 0.408 125 V N 6.361 126.374 119.914 0.164 0.000 2.509 125 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 125 V C 0.226 176.393 176.094 0.122 0.000 1.047 125 V CA -0.360 62.046 62.300 0.177 0.000 0.952 125 V CB 1.537 33.459 31.823 0.166 0.000 0.988 125 V HN 0.621 nan 8.190 nan 0.000 0.469 126 L N 5.387 126.669 121.223 0.098 0.000 2.581 126 L HA 0.306 4.646 4.340 -0.000 0.000 0.241 126 L C 1.061 177.882 176.870 -0.083 0.000 1.265 126 L CA -0.508 54.293 54.840 -0.065 0.000 0.954 126 L CB 0.604 42.552 42.059 -0.185 0.000 1.269 126 L HN 0.795 nan 8.230 nan 0.000 0.475 127 N N 0.558 119.307 118.700 0.082 0.000 2.651 127 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 127 N C 0.014 175.542 175.510 0.030 0.000 1.149 127 N CA 0.484 53.632 53.050 0.163 0.000 0.933 127 N CB -0.368 38.262 38.487 0.237 0.000 0.974 127 N HN 0.657 nan 8.380 nan 0.000 0.448 128 N N -2.034 116.647 118.700 -0.032 0.000 2.825 128 N HA 0.073 4.813 4.740 -0.000 0.000 0.253 128 N C 0.070 175.533 175.510 -0.078 0.000 1.426 128 N CA -0.124 52.915 53.050 -0.018 0.000 0.851 128 N CB 1.008 39.559 38.487 0.107 0.000 1.470 128 N HN -0.040 nan 8.380 nan 0.000 0.517 129 S N 0.216 115.860 115.700 -0.093 0.000 2.383 129 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 129 S C 1.383 175.911 174.600 -0.121 0.000 1.030 129 S CA 1.416 59.540 58.200 -0.127 0.000 1.002 129 S CB -0.523 62.601 63.200 -0.127 0.000 0.829 129 S HN 0.636 nan 8.310 nan 0.000 0.467 130 Q N 1.203 120.925 119.800 -0.131 0.000 2.437 130 Q HA 0.028 4.368 4.340 -0.000 0.000 0.210 130 Q C 2.090 178.172 176.000 0.136 0.000 0.972 130 Q CA 1.629 57.363 55.803 -0.114 0.000 0.903 130 Q CB -0.306 28.119 28.738 -0.521 0.000 0.967 130 Q HN 0.976 nan 8.270 nan 0.000 0.486 131 T N -6.605 108.016 114.554 0.112 0.000 3.010 131 T HA 0.172 4.522 4.350 -0.000 0.000 0.252 131 T C 1.891 176.602 174.700 0.018 0.000 0.963 131 T CA 0.286 62.464 62.100 0.130 0.000 0.952 131 T CB -0.426 68.433 68.868 -0.015 0.000 1.182 131 T HN 0.173 nan 8.240 nan 0.000 0.495 132 G N 3.155 111.902 108.800 -0.090 0.000 2.450 132 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.220 132 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.220 132 G C 1.569 176.372 174.900 -0.162 0.000 1.130 132 G CA 1.169 46.175 45.100 -0.156 0.000 0.760 132 G HN 0.766 nan 8.290 nan 0.000 0.557 133 K N -0.736 119.527 120.400 -0.230 0.000 2.283 133 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 133 K C 1.707 178.038 176.600 -0.449 0.000 1.048 133 K CA 0.992 57.055 56.287 -0.373 0.000 0.948 133 K CB -0.333 31.861 32.500 -0.510 0.000 0.742 133 K HN 0.404 nan 8.250 nan 0.000 0.458 134 Y N 2.307 122.514 120.300 -0.156 0.000 2.523 134 Y HA -0.018 4.532 4.550 -0.000 0.000 0.279 134 Y C 2.692 178.613 175.900 0.036 0.000 1.139 134 Y CA 0.562 58.589 58.100 -0.123 0.000 1.296 134 Y CB 0.061 38.414 38.460 -0.179 0.000 1.045 134 Y HN 0.226 nan 8.280 nan 0.000 0.538 135 S N 0.088 115.844 115.700 0.093 0.000 2.378 135 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 135 S C 1.643 176.323 174.600 0.134 0.000 1.052 135 S CA 1.978 60.231 58.200 0.088 0.000 1.084 135 S CB -0.614 62.593 63.200 0.013 0.000 0.950 135 S HN 0.372 nan 8.310 nan 0.000 0.440 136 D N 0.610 121.073 120.400 0.104 0.000 2.144 136 D HA 0.010 4.650 4.640 -0.000 0.000 0.199 136 D C 1.549 177.963 176.300 0.189 0.000 0.984 136 D CA 0.929 54.993 54.000 0.107 0.000 0.834 136 D CB -0.507 40.320 40.800 0.044 0.000 0.955 136 D HN 0.510 nan 8.370 nan 0.000 0.465 137 F N 1.136 121.148 119.950 0.104 0.000 2.134 137 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 137 F C 2.039 177.976 175.800 0.228 0.000 1.097 137 F CA 1.060 59.175 58.000 0.191 0.000 1.264 137 F CB -0.290 38.836 39.000 0.211 0.000 1.001 137 F HN -0.201 nan 8.300 nan 0.000 0.479 138 V N 1.174 121.296 119.914 0.347 0.000 2.261 138 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 138 V C 2.546 178.653 176.094 0.021 0.000 1.047 138 V CA 2.298 64.719 62.300 0.201 0.000 1.015 138 V CB -0.774 31.216 31.823 0.279 0.000 0.642 138 V HN 0.270 nan 8.190 nan 0.000 0.446 139 R N -1.297 119.250 120.500 0.079 0.000 2.105 139 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 139 R C 2.315 178.632 176.300 0.028 0.000 1.135 139 R CA 2.062 58.190 56.100 0.046 0.000 0.967 139 R CB -0.491 29.866 30.300 0.095 0.000 0.861 139 R HN 0.611 nan 8.270 nan 0.000 0.442 140 Y N 1.319 121.575 120.300 -0.073 0.000 2.200 140 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 140 Y C 1.975 177.837 175.900 -0.063 0.000 1.137 140 Y CA 1.266 59.315 58.100 -0.086 0.000 1.163 140 Y CB -0.217 38.173 38.460 -0.117 0.000 0.988 140 Y HN -0.054 nan 8.280 nan 0.000 0.518 141 L N -0.867 120.250 121.223 -0.175 0.000 1.994 141 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 141 L C 2.359 179.078 176.870 -0.252 0.000 1.071 141 L CA 1.580 56.286 54.840 -0.224 0.000 0.745 141 L CB -0.736 41.218 42.059 -0.175 0.000 0.892 141 L HN 0.215 nan 8.230 nan 0.000 0.431 142 I N -0.861 119.528 120.570 -0.302 0.000 2.194 142 I HA -0.381 3.789 4.170 -0.000 0.000 0.246 142 I C 2.439 178.381 176.117 -0.290 0.000 1.093 142 I CA 1.625 62.669 61.300 -0.427 0.000 1.355 142 I CB -0.459 37.048 38.000 -0.822 0.000 1.046 142 I HN 0.164 nan 8.210 nan 0.000 0.413 143 Y N 1.170 121.268 120.300 -0.337 0.000 2.151 143 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 143 Y C 2.448 178.154 175.900 -0.323 0.000 1.166 143 Y CA 1.908 59.829 58.100 -0.299 0.000 1.163 143 Y CB -0.037 38.245 38.460 -0.297 0.000 0.974 143 Y HN 0.202 nan 8.280 nan 0.000 0.511 144 E N -0.244 119.747 120.200 -0.349 0.000 2.086 144 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 144 E C 2.423 178.851 176.600 -0.287 0.000 0.975 144 E CA 0.779 56.964 56.400 -0.357 0.000 0.813 144 E CB -0.346 29.151 29.700 -0.339 0.000 0.768 144 E HN 0.551 nan 8.360 nan 0.000 0.457 145 A N 1.518 124.186 122.820 -0.253 0.000 1.883 145 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 145 A C 2.500 179.952 177.584 -0.220 0.000 1.186 145 A CA 2.194 54.103 52.037 -0.214 0.000 0.624 145 A CB -0.831 18.033 19.000 -0.226 0.000 0.822 145 A HN 0.225 nan 8.150 nan 0.000 0.444 146 V N -3.241 116.519 119.914 -0.256 0.000 2.649 146 V HA 0.432 4.551 4.120 -0.000 0.000 0.248 146 V C 1.354 177.296 176.094 -0.253 0.000 1.054 146 V CA 0.866 63.028 62.300 -0.229 0.000 1.073 146 V CB -1.448 30.253 31.823 -0.203 0.000 0.699 146 V HN 1.882 nan 8.190 nan 0.000 0.463 147 G N 0.727 109.312 108.800 -0.357 0.000 2.502 147 G HA2 0.036 3.996 3.960 -0.000 0.000 0.273 147 G HA3 0.036 3.996 3.960 -0.000 0.000 0.273 147 G C 0.346 175.004 174.900 -0.404 0.000 1.021 147 G CA 0.192 45.057 45.100 -0.392 0.000 1.333 147 G HN 1.740 nan 8.290 nan 0.000 0.508 148 A N 1.248 123.683 122.820 -0.642 0.000 2.503 148 A HA 0.462 4.781 4.320 -0.000 0.000 0.263 148 A C 1.127 178.555 177.584 -0.259 0.000 1.360 148 A CA 0.464 52.255 52.037 -0.411 0.000 0.969 148 A CB 0.052 18.868 19.000 -0.307 0.000 1.000 148 A HN 0.575 nan 8.150 nan 0.000 0.530 149 E N 0.331 120.382 120.200 -0.248 0.000 2.122 149 E HA 0.396 4.746 4.350 -0.000 0.000 0.288 149 E C 0.079 176.630 176.600 -0.082 0.000 1.260 149 E CA -0.002 56.331 56.400 -0.112 0.000 1.344 149 E CB -0.190 29.445 29.700 -0.108 0.000 1.337 149 E HN 0.654 nan 8.360 nan 0.000 0.484 150 I N -0.438 120.096 120.570 -0.060 0.000 3.557 150 I HA 0.108 4.278 4.170 -0.000 0.000 0.259 150 I C 1.028 177.133 176.117 -0.020 0.000 1.108 150 I CA 0.511 61.784 61.300 -0.045 0.000 1.536 150 I CB -0.247 37.718 38.000 -0.059 0.000 1.727 150 I HN 0.611 nan 8.210 nan 0.000 0.408 177 A N 0.390 123.176 122.820 -0.057 0.000 2.320 177 A HA 0.569 4.889 4.320 -0.000 0.000 0.334 177 A C 0.229 177.802 177.584 -0.018 0.000 1.147 177 A CA -0.395 51.630 52.037 -0.020 0.000 0.820 177 A CB 1.150 20.155 19.000 0.008 0.000 1.218 177 A HN 0.790 nan 8.150 nan 0.000 0.482 178 N N 0.023 118.719 118.700 -0.007 0.000 2.459 178 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 178 N C 0.230 175.748 175.510 0.012 0.000 1.046 178 N CA 0.903 53.951 53.050 -0.003 0.000 0.904 178 N CB -0.072 38.413 38.487 -0.003 0.000 0.964 178 N HN 0.612 nan 8.380 nan 0.000 0.444 179 R N -1.451 119.063 120.500 0.023 0.000 2.739 179 R HA 0.525 4.865 4.340 -0.000 0.000 0.271 179 R C -0.717 175.609 176.300 0.044 0.000 1.010 179 R CA -0.224 55.898 56.100 0.037 0.000 0.897 179 R CB 2.029 32.358 30.300 0.048 0.000 1.236 179 R HN 0.125 nan 8.270 nan 0.000 0.466 180 G N 2.110 110.941 108.800 0.052 0.000 2.497 180 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 180 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 180 G C -2.927 171.982 174.900 0.016 0.000 1.288 180 G CA -1.146 43.986 45.100 0.053 0.000 0.899 180 G HN 0.410 nan 8.290 nan 0.000 0.608 181 P HA 0.512 nan 4.420 nan 0.000 0.275 181 P C -0.366 176.885 177.300 -0.083 0.000 1.227 181 P CA -0.221 62.763 63.100 -0.192 0.000 0.781 181 P CB 0.854 32.349 31.700 -0.341 0.000 0.906 182 I N 3.183 123.718 120.570 -0.059 0.000 2.287 182 I HA 0.274 4.443 4.170 -0.000 0.000 0.290 182 I C 1.152 177.245 176.117 -0.040 0.000 1.069 182 I CA -0.272 61.034 61.300 0.011 0.000 1.237 182 I CB 0.311 38.347 38.000 0.059 0.000 1.418 182 I HN 0.137 nan 8.210 nan 0.000 0.481 183 R N 3.575 124.050 120.500 -0.042 0.000 2.500 183 R HA 0.850 5.190 4.340 -0.000 0.000 0.275 183 R C 0.367 176.621 176.300 -0.076 0.000 1.051 183 R CA -0.085 55.983 56.100 -0.054 0.000 1.088 183 R CB 1.315 31.593 30.300 -0.035 0.000 1.063 183 R HN 0.847 nan 8.270 nan 0.000 0.511 184 G N 0.718 109.471 108.800 -0.078 0.000 2.327 184 G HA2 0.083 4.043 3.960 -0.000 0.000 0.291 184 G HA3 0.083 4.043 3.960 -0.000 0.000 0.291 184 G C -1.801 173.047 174.900 -0.087 0.000 1.290 184 G CA -0.931 44.106 45.100 -0.105 0.000 0.857 184 G HN 0.473 nan 8.290 nan 0.000 0.520 185 N N -0.698 117.943 118.700 -0.099 0.000 2.442 185 N HA 0.632 5.372 4.740 -0.000 0.000 0.274 185 N C -0.843 174.610 175.510 -0.094 0.000 1.002 185 N CA -0.295 52.706 53.050 -0.081 0.000 0.910 185 N CB 2.189 40.634 38.487 -0.070 0.000 1.244 185 N HN 0.486 nan 8.380 nan 0.000 0.492 186 V N 1.325 121.189 119.914 -0.084 0.000 2.769 186 V HA 0.911 5.030 4.120 -0.000 0.000 0.312 186 V C 0.598 176.644 176.094 -0.080 0.000 1.058 186 V CA 0.422 62.666 62.300 -0.094 0.000 0.952 186 V CB 1.200 32.962 31.823 -0.102 0.000 1.019 186 V HN 0.885 nan 8.190 nan 0.000 0.445 187 G N 3.578 112.326 108.800 -0.087 0.000 2.782 187 G HA2 0.095 4.054 3.960 -0.000 0.000 0.228 187 G HA3 0.095 4.054 3.960 -0.000 0.000 0.228 187 G C 0.775 175.638 174.900 -0.063 0.000 1.372 187 G CA -0.016 45.037 45.100 -0.078 0.000 0.862 187 G HN 1.866 nan 8.290 nan 0.000 0.547 188 A N -0.776 122.011 122.820 -0.055 0.000 2.014 188 A HA 0.380 4.700 4.320 -0.000 0.000 0.218 188 A C 2.724 180.285 177.584 -0.039 0.000 1.163 188 A CA 2.226 54.237 52.037 -0.043 0.000 0.652 188 A CB -0.661 18.316 19.000 -0.037 0.000 0.808 188 A HN 2.292 nan 8.150 nan 0.000 0.449 189 G N -1.436 107.339 108.800 -0.041 0.000 2.572 189 G HA2 0.038 3.998 3.960 -0.000 0.000 0.216 189 G HA3 0.038 3.998 3.960 -0.000 0.000 0.216 189 G C 0.511 175.389 174.900 -0.037 0.000 1.133 189 G CA 0.945 46.024 45.100 -0.036 0.000 0.791 189 G HN 0.417 nan 8.290 nan 0.000 0.538 190 D N -0.806 119.567 120.400 -0.045 0.000 2.945 190 D HA -0.173 4.467 4.640 -0.000 0.000 0.225 190 D C 0.752 177.026 176.300 -0.045 0.000 1.158 190 D CA 0.556 54.528 54.000 -0.048 0.000 0.805 190 D CB -0.970 39.804 40.800 -0.043 0.000 1.098 190 D HN 0.537 nan 8.370 nan 0.000 0.426 191 R N 0.033 120.507 120.500 -0.043 0.000 2.585 191 R HA 0.263 4.603 4.340 -0.000 0.000 0.275 191 R C 0.521 176.800 176.300 -0.034 0.000 1.018 191 R CA 0.861 56.940 56.100 -0.035 0.000 1.072 191 R CB 0.340 30.619 30.300 -0.034 0.000 0.953 191 R HN 0.173 nan 8.270 nan 0.000 0.419 192 K N 5.207 125.592 120.400 -0.025 0.000 2.379 192 K HA 0.175 4.495 4.320 -0.000 0.000 0.284 192 K C -0.145 176.447 176.600 -0.014 0.000 1.044 192 K CA 0.014 56.288 56.287 -0.023 0.000 0.974 192 K CB 0.333 32.824 32.500 -0.015 0.000 0.962 192 K HN 0.666 nan 8.250 nan 0.000 0.474 193 I N 0.308 120.866 120.570 -0.019 0.000 3.067 193 I HA 0.702 4.872 4.170 -0.000 0.000 0.312 193 I C -0.253 175.854 176.117 -0.016 0.000 1.073 193 I CA -0.626 60.673 61.300 -0.001 0.000 1.016 193 I CB 2.678 40.683 38.000 0.008 0.000 1.227 193 I HN 0.652 nan 8.210 nan 0.000 0.456 194 T N 4.105 118.646 114.554 -0.022 0.000 3.422 194 T HA 0.287 4.637 4.350 -0.000 0.000 0.327 194 T C -1.289 173.272 174.700 -0.232 0.000 0.840 194 T CA -0.329 61.700 62.100 -0.119 0.000 1.126 194 T CB -0.150 68.660 68.868 -0.097 0.000 1.008 194 T HN 0.367 nan 8.240 nan 0.000 0.485 195 F N 5.651 125.402 119.950 -0.331 0.000 2.427 195 F HA 0.539 5.066 4.527 -0.000 0.000 0.352 195 F C 0.325 175.823 175.800 -0.503 0.000 1.100 195 F CA -0.174 57.656 58.000 -0.283 0.000 1.191 195 F CB 0.572 39.463 39.000 -0.182 0.000 1.128 195 F HN 0.545 nan 8.300 nan 0.000 0.533 196 H N 7.340 126.007 119.070 -0.673 0.000 2.547 196 H HA 0.328 4.884 4.556 -0.000 0.000 0.342 196 H C -1.152 173.919 175.328 -0.429 0.000 1.048 196 H CA -0.903 54.846 56.048 -0.498 0.000 1.204 196 H CB 2.184 31.456 29.762 -0.817 0.000 1.493 196 H HN 0.385 nan 8.280 nan 0.000 0.511 197 L N 5.559 126.789 121.223 0.013 0.000 2.301 197 L HA 0.305 4.645 4.340 -0.000 0.000 0.278 197 L C -0.685 176.247 176.870 0.103 0.000 1.022 197 L CA -0.496 54.407 54.840 0.104 0.000 0.854 197 L CB 0.272 42.468 42.059 0.229 0.000 1.226 197 L HN 0.533 nan 8.230 nan 0.000 0.429 198 L N 5.916 127.217 121.223 0.130 0.000 2.287 198 L HA 0.457 4.797 4.340 -0.000 0.000 0.280 198 L C 0.291 177.349 176.870 0.314 0.000 1.055 198 L CA -0.477 54.466 54.840 0.172 0.000 0.863 198 L CB 0.471 42.616 42.059 0.143 0.000 1.245 198 L HN 0.587 nan 8.230 nan 0.000 0.432 199 C N -0.012 119.416 119.300 0.213 0.000 3.028 199 C HA 0.503 4.963 4.460 -0.000 0.000 0.338 199 C C 1.587 176.507 174.990 -0.117 0.000 1.366 199 C CA -0.937 58.077 59.018 -0.008 0.000 1.610 199 C CB 1.972 29.658 27.740 -0.091 0.000 2.063 199 C HN 0.825 nan 8.230 nan 0.000 0.463 200 K N 0.650 120.726 120.400 -0.540 0.000 2.026 200 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 200 K C 2.486 178.998 176.600 -0.148 0.000 1.048 200 K CA 2.353 58.408 56.287 -0.386 0.000 0.929 200 K CB -0.445 31.769 32.500 -0.478 0.000 0.713 200 K HN 0.787 nan 8.250 nan 0.000 0.439 201 K N 1.010 121.320 120.400 -0.151 0.000 2.044 201 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 201 K C 2.208 178.783 176.600 -0.041 0.000 1.049 201 K CA 2.403 58.624 56.287 -0.110 0.000 0.927 201 K CB -1.681 30.759 32.500 -0.101 0.000 0.713 201 K HN 0.237 nan 8.250 nan 0.000 0.443 202 T N 0.229 114.779 114.554 -0.007 0.000 2.708 202 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 202 T C 2.367 177.105 174.700 0.064 0.000 1.037 202 T CA 1.593 63.710 62.100 0.029 0.000 1.146 202 T CB -0.525 68.360 68.868 0.028 0.000 0.865 202 T HN 0.673 nan 8.240 nan 0.000 0.435 203 A N 1.648 124.532 122.820 0.107 0.000 1.933 203 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 203 A C 2.368 180.064 177.584 0.187 0.000 1.175 203 A CA 1.396 53.538 52.037 0.174 0.000 0.628 203 A CB -0.466 18.714 19.000 0.301 0.000 0.814 203 A HN 0.419 nan 8.150 nan 0.000 0.444 204 R N -0.964 119.620 120.500 0.140 0.000 2.070 204 R HA -0.097 4.243 4.340 -0.000 0.000 0.233 204 R C 2.337 178.768 176.300 0.218 0.000 1.137 204 R CA 1.773 57.994 56.100 0.201 0.000 0.945 204 R CB -0.457 29.771 30.300 -0.120 0.000 0.845 204 R HN 0.533 nan 8.270 nan 0.000 0.430 205 M N 0.208 119.879 119.600 0.118 0.000 2.082 205 M HA -0.231 4.249 4.480 -0.000 0.000 0.258 205 M C 2.358 178.738 176.300 0.133 0.000 1.069 205 M CA 1.768 57.133 55.300 0.108 0.000 1.102 205 M CB -0.506 32.137 32.600 0.070 0.000 1.336 205 M HN 0.139 nan 8.290 nan 0.000 0.404 206 I N 0.412 121.074 120.570 0.152 0.000 2.127 206 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 206 I C 2.314 178.531 176.117 0.166 0.000 1.075 206 I CA 1.411 62.821 61.300 0.184 0.000 1.334 206 I CB -0.308 37.845 38.000 0.256 0.000 1.040 206 I HN 0.247 nan 8.210 nan 0.000 0.405 207 L N 0.011 121.343 121.223 0.182 0.000 2.046 207 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 207 L C 2.531 179.465 176.870 0.107 0.000 1.077 207 L CA 1.421 56.350 54.840 0.149 0.000 0.747 207 L CB -0.831 41.337 42.059 0.183 0.000 0.896 207 L HN 0.294 nan 8.230 nan 0.000 0.432 208 V N -2.454 117.548 119.914 0.146 0.000 3.041 208 V HA 0.251 4.371 4.120 -0.000 0.000 0.260 208 V C 1.305 177.448 176.094 0.080 0.000 1.105 208 V CA 0.631 62.996 62.300 0.108 0.000 1.125 208 V CB -0.739 31.188 31.823 0.173 0.000 0.730 208 V HN 0.579 nan 8.190 nan 0.000 0.479 209 G N 0.600 109.453 108.800 0.088 0.000 2.248 209 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.263 209 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.263 209 G C -0.038 174.902 174.900 0.067 0.000 1.082 209 G CA 0.230 45.373 45.100 0.071 0.000 0.863 209 G HN 0.737 nan 8.290 nan 0.000 0.495 210 D N -1.045 119.402 120.400 0.077 0.000 2.945 210 D HA -0.176 4.464 4.640 -0.000 0.000 0.225 210 D C 0.357 176.690 176.300 0.056 0.000 1.158 210 D CA 1.938 55.977 54.000 0.065 0.000 0.805 210 D CB -0.951 39.883 40.800 0.056 0.000 1.098 210 D HN 0.907 nan 8.370 nan 0.000 0.426 211 D N 0.092 120.530 120.400 0.064 0.000 2.372 211 D HA 0.109 4.749 4.640 -0.000 0.000 0.243 211 D C 1.439 177.774 176.300 0.058 0.000 1.121 211 D CA -0.207 53.827 54.000 0.057 0.000 0.898 211 D CB 0.841 41.678 40.800 0.062 0.000 1.202 211 D HN 0.028 nan 8.370 nan 0.000 0.428 212 R N 1.478 122.004 120.500 0.043 0.000 2.115 212 R HA -0.223 4.116 4.340 -0.000 0.000 0.239 212 R C 0.137 176.461 176.300 0.040 0.000 1.133 212 R CA 1.292 57.412 56.100 0.033 0.000 0.935 212 R CB -0.228 30.087 30.300 0.024 0.000 0.853 212 R HN 0.549 nan 8.270 nan 0.000 0.433 213 E N 0.745 120.979 120.200 0.057 0.000 2.161 213 E HA -0.053 4.297 4.350 -0.000 0.000 0.263 213 E C -0.268 176.414 176.600 0.137 0.000 1.185 213 E CA 0.548 56.995 56.400 0.078 0.000 0.938 213 E CB 0.762 30.510 29.700 0.081 0.000 1.023 213 E HN 0.398 nan 8.360 nan 0.000 0.433 214 T N 0.196 114.792 114.554 0.069 0.000 3.091 214 T HA 0.174 4.524 4.350 -0.000 0.000 0.277 214 T C 0.004 174.530 174.700 -0.289 0.000 0.996 214 T CA -0.598 61.490 62.100 -0.021 0.000 0.897 214 T CB 0.067 68.878 68.868 -0.094 0.000 1.109 214 T HN 0.173 nan 8.240 nan 0.000 0.534 215 D N 2.610 122.962 120.400 -0.079 0.000 2.435 215 D HA 0.445 5.085 4.640 -0.000 0.000 0.230 215 D C -0.741 175.580 176.300 0.034 0.000 1.215 215 D CA -0.219 53.720 54.000 -0.102 0.000 0.947 215 D CB -0.396 40.380 40.800 -0.040 0.000 1.048 215 D HN 0.585 nan 8.370 nan 0.000 0.512 216 F N -0.281 119.665 119.950 -0.006 0.000 2.665 216 F HA 0.408 4.935 4.527 -0.000 0.000 0.308 216 F C -0.498 175.300 175.800 -0.002 0.000 1.112 216 F CA -1.607 56.393 58.000 -0.000 0.000 0.972 216 F CB 0.611 39.616 39.000 0.009 0.000 1.295 216 F HN -0.049 nan 8.300 nan 0.000 0.440 217 E N 2.921 123.230 120.200 0.182 0.000 2.354 217 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 217 E C -0.949 175.751 176.600 0.167 0.000 1.036 217 E CA -0.614 55.842 56.400 0.094 0.000 0.876 217 E CB 1.803 31.542 29.700 0.064 0.000 1.009 217 E HN 0.875 nan 8.360 nan 0.000 0.416 218 M N 3.678 123.327 119.600 0.081 0.000 2.106 218 M HA 0.244 4.724 4.480 -0.000 0.000 0.288 218 M C -0.811 175.540 176.300 0.085 0.000 0.941 218 M CA -0.509 54.863 55.300 0.120 0.000 0.934 218 M CB 1.806 34.459 32.600 0.088 0.000 1.551 218 M HN 0.683 nan 8.290 nan 0.000 0.437 219 S N 2.474 118.240 115.700 0.110 0.000 2.568 219 S HA 0.052 4.522 4.470 -0.000 0.000 0.282 219 S C 0.527 175.207 174.600 0.133 0.000 1.338 219 S CA 0.132 58.392 58.200 0.100 0.000 1.045 219 S CB 0.581 63.841 63.200 0.100 0.000 0.873 219 S HN 0.833 nan 8.310 nan 0.000 0.516 220 D N 2.786 123.256 120.400 0.116 0.000 2.218 220 D HA -0.028 4.612 4.640 -0.000 0.000 0.204 220 D C 2.014 178.432 176.300 0.196 0.000 0.976 220 D CA 1.038 55.137 54.000 0.165 0.000 0.853 220 D CB -0.007 40.866 40.800 0.121 0.000 0.939 220 D HN 0.505 nan 8.370 nan 0.000 0.481 221 R N 0.131 120.715 120.500 0.141 0.000 2.061 221 R HA -0.035 4.304 4.340 -0.000 0.000 0.230 221 R C 2.238 178.611 176.300 0.121 0.000 1.140 221 R CA 1.233 57.402 56.100 0.116 0.000 0.940 221 R CB -0.093 30.268 30.300 0.102 0.000 0.839 221 R HN 0.033 nan 8.270 nan 0.000 0.429 222 S N 0.697 116.480 115.700 0.137 0.000 2.374 222 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 222 S C 1.491 176.192 174.600 0.169 0.000 1.037 222 S CA 1.623 59.908 58.200 0.142 0.000 1.024 222 S CB -0.454 62.836 63.200 0.149 0.000 0.861 222 S HN 0.339 nan 8.310 nan 0.000 0.456 223 F N 2.822 122.808 119.950 0.059 0.000 2.051 223 F HA -0.161 4.366 4.527 -0.000 0.000 0.296 223 F C 2.441 178.267 175.800 0.043 0.000 1.122 223 F CA 1.539 59.569 58.000 0.050 0.000 1.201 223 F CB -1.056 37.965 39.000 0.035 0.000 0.978 223 F HN 0.066 nan 8.300 nan 0.000 0.472 224 V N 0.628 120.425 119.914 -0.194 0.000 2.278 224 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 224 V C 2.348 178.322 176.094 -0.200 0.000 1.062 224 V CA 3.534 65.671 62.300 -0.272 0.000 1.038 224 V CB -1.639 30.125 31.823 -0.098 0.000 0.646 224 V HN 0.698 nan 8.190 nan 0.000 0.447 225 T N -1.598 112.914 114.554 -0.070 0.000 2.867 225 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 225 T C 1.936 176.631 174.700 -0.009 0.000 1.057 225 T CA 1.861 63.955 62.100 -0.009 0.000 1.136 225 T CB -0.612 68.288 68.868 0.053 0.000 0.874 225 T HN 0.539 nan 8.240 nan 0.000 0.466 226 L N -0.074 121.136 121.223 -0.022 0.000 2.240 226 L HA 0.206 4.546 4.340 -0.000 0.000 0.211 226 L C 2.684 179.553 176.870 -0.002 0.000 1.106 226 L CA 0.555 55.413 54.840 0.029 0.000 0.793 226 L CB -0.480 41.636 42.059 0.094 0.000 0.927 226 L HN 0.263 nan 8.230 nan 0.000 0.446 227 L N -0.680 120.439 121.223 -0.173 0.000 2.093 227 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 227 L C 2.495 179.339 176.870 -0.043 0.000 1.085 227 L CA 0.880 55.612 54.840 -0.180 0.000 0.755 227 L CB -0.272 41.543 42.059 -0.407 0.000 0.904 227 L HN 0.242 nan 8.230 nan 0.000 0.435 228 L N -0.291 120.885 121.223 -0.079 0.000 2.056 228 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 228 L C 2.146 179.059 176.870 0.071 0.000 1.078 228 L CA 1.660 56.469 54.840 -0.052 0.000 0.749 228 L CB -0.570 41.428 42.059 -0.102 0.000 0.901 228 L HN 0.206 nan 8.230 nan 0.000 0.433 229 D N -2.028 118.418 120.400 0.077 0.000 2.178 229 D HA -0.229 4.411 4.640 -0.000 0.000 0.202 229 D C 1.985 178.359 176.300 0.123 0.000 0.974 229 D CA 1.086 55.144 54.000 0.096 0.000 0.841 229 D CB -0.035 40.818 40.800 0.087 0.000 0.953 229 D HN 0.333 nan 8.370 nan 0.000 0.478 230 Y N 0.101 120.430 120.300 0.048 0.000 2.133 230 Y HA -0.272 4.278 4.550 -0.000 0.000 0.287 230 Y C 2.399 178.345 175.900 0.075 0.000 1.134 230 Y CA 1.493 59.629 58.100 0.060 0.000 1.133 230 Y CB -0.496 38.003 38.460 0.065 0.000 0.987 230 Y HN -0.037 nan 8.280 nan 0.000 0.502 231 Y N 0.937 121.315 120.300 0.130 0.000 2.053 231 Y HA -0.391 4.159 4.550 -0.000 0.000 0.277 231 Y C 2.491 178.375 175.900 -0.028 0.000 1.159 231 Y CA 2.457 60.575 58.100 0.030 0.000 1.125 231 Y CB -0.687 37.751 38.460 -0.037 0.000 0.969 231 Y HN 0.195 nan 8.280 nan 0.000 0.492 232 Q N -0.515 119.382 119.800 0.163 0.000 2.234 232 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 232 Q C 2.522 178.482 176.000 -0.067 0.000 0.980 232 Q CA 2.055 57.878 55.803 0.033 0.000 0.869 232 Q CB -0.219 28.576 28.738 0.095 0.000 0.912 232 Q HN 0.643 nan 8.270 nan 0.000 0.436 233 R N 0.095 120.549 120.500 -0.077 0.000 2.100 233 R HA 0.127 4.467 4.340 -0.000 0.000 0.220 233 R C 2.215 178.414 176.300 -0.169 0.000 1.091 233 R CA 1.136 57.164 56.100 -0.121 0.000 0.986 233 R CB -1.701 28.514 30.300 -0.141 0.000 0.888 233 R HN 0.291 nan 8.270 nan 0.000 0.444 234 V N -0.597 119.192 119.914 -0.209 0.000 2.515 234 V HA 0.291 4.410 4.120 -0.000 0.000 0.250 234 V C 2.214 178.206 176.094 -0.169 0.000 1.058 234 V CA 2.321 64.509 62.300 -0.186 0.000 1.064 234 V CB -1.057 30.690 31.823 -0.127 0.000 0.675 234 V HN 1.287 nan 8.190 nan 0.000 0.461 235 G N 0.226 108.885 108.800 -0.235 0.000 2.137 235 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.237 235 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.237 235 G C 0.287 175.020 174.900 -0.278 0.000 1.002 235 G CA 0.558 45.516 45.100 -0.237 0.000 0.702 235 G HN 1.604 nan 8.290 nan 0.000 0.515 236 T N -0.215 114.098 114.554 -0.401 0.000 2.765 236 T HA 0.425 4.775 4.350 -0.000 0.000 0.284 236 T C 0.962 175.460 174.700 -0.337 0.000 0.946 236 T CA 0.630 62.539 62.100 -0.318 0.000 1.185 236 T CB 0.981 69.733 68.868 -0.194 0.000 0.887 236 T HN 0.408 nan 8.240 nan 0.000 0.532 237 T N 2.329 116.781 114.554 -0.169 0.000 3.258 237 T HA 0.213 4.563 4.350 -0.000 0.000 0.263 237 T C 0.344 174.980 174.700 -0.107 0.000 0.983 237 T CA -0.583 61.440 62.100 -0.129 0.000 0.907 237 T CB 0.028 68.834 68.868 -0.103 0.000 1.096 237 T HN 0.360 nan 8.240 nan 0.000 0.556 238 K N 2.715 123.041 120.400 -0.122 0.000 2.240 238 K HA 0.317 4.637 4.320 -0.000 0.000 0.271 238 K C -0.210 176.039 176.600 -0.585 0.000 1.018 238 K CA -0.496 55.682 56.287 -0.181 0.000 0.874 238 K CB 0.984 33.535 32.500 0.084 0.000 1.098 238 K HN 0.113 nan 8.250 nan 0.000 0.458 239 K N 3.904 124.008 120.400 -0.493 0.000 2.172 239 K HA 0.298 4.618 4.320 -0.000 0.000 0.276 239 K C 0.475 176.694 176.600 -0.634 0.000 1.013 239 K CA -0.698 55.277 56.287 -0.520 0.000 0.913 239 K CB 1.092 33.443 32.500 -0.247 0.000 1.055 239 K HN 0.509 nan 8.250 nan 0.000 0.461 240 I N 3.198 123.435 120.570 -0.556 0.000 2.598 240 I HA -0.160 4.010 4.170 -0.000 0.000 0.284 240 I C 0.976 177.089 176.117 -0.007 0.000 1.140 240 I CA 0.499 61.705 61.300 -0.157 0.000 1.420 240 I CB 0.295 38.264 38.000 -0.052 0.000 1.387 240 I HN 0.651 nan 8.210 nan 0.000 0.553 241 D N 5.362 125.832 120.400 0.117 0.000 2.454 241 D HA 0.152 4.792 4.640 -0.000 0.000 0.214 241 D C 0.080 176.525 176.300 0.242 0.000 1.088 241 D CA 0.082 54.170 54.000 0.147 0.000 0.855 241 D CB 0.568 41.450 40.800 0.136 0.000 1.025 241 D HN 0.248 nan 8.370 nan 0.000 0.502 242 L N 1.062 122.405 121.223 0.200 0.000 2.409 242 L HA 0.461 4.801 4.340 -0.000 0.000 0.272 242 L C -1.763 175.204 176.870 0.161 0.000 0.980 242 L CA -0.843 54.121 54.840 0.206 0.000 0.826 242 L CB 2.257 44.374 42.059 0.096 0.000 1.268 242 L HN 0.056 nan 8.230 nan 0.000 0.407 243 L N 6.316 127.656 121.223 0.194 0.000 2.343 243 L HA 0.485 4.825 4.340 -0.000 0.000 0.278 243 L C -1.408 175.568 176.870 0.177 0.000 0.996 243 L CA -0.594 54.338 54.840 0.154 0.000 0.831 243 L CB 1.834 43.981 42.059 0.148 0.000 1.232 243 L HN 0.638 nan 8.230 nan 0.000 0.413 244 L N 5.674 126.992 121.223 0.158 0.000 2.264 244 L HA 0.360 4.699 4.340 -0.000 0.000 0.287 244 L C -0.567 176.368 176.870 0.108 0.000 1.039 244 L CA -0.417 54.553 54.840 0.217 0.000 0.829 244 L CB 1.387 43.650 42.059 0.340 0.000 1.211 244 L HN 0.437 nan 8.230 nan 0.000 0.427 245 L N 2.815 124.037 121.223 -0.002 0.000 2.352 245 L HA 0.758 5.098 4.340 -0.000 0.000 0.269 245 L C 0.309 176.904 176.870 -0.459 0.000 1.034 245 L CA 0.071 54.801 54.840 -0.184 0.000 0.806 245 L CB 1.811 43.732 42.059 -0.229 0.000 1.244 245 L HN 0.569 nan 8.230 nan 0.000 0.447 246 T N 0.024 114.298 114.554 -0.466 0.000 2.661 246 T HA 0.292 4.642 4.350 -0.000 0.000 0.305 246 T C -1.367 173.112 174.700 -0.368 0.000 1.441 246 T CA -0.738 61.002 62.100 -0.599 0.000 0.999 246 T CB 0.832 69.156 68.868 -0.908 0.000 1.650 246 T HN 0.746 nan 8.240 nan 0.000 0.489 247 N N 2.090 120.592 118.700 -0.331 0.000 2.719 247 N HA 0.244 4.984 4.740 -0.000 0.000 0.243 247 N C -0.280 175.056 175.510 -0.290 0.000 1.104 247 N CA -0.758 52.135 53.050 -0.261 0.000 0.981 247 N CB -0.028 38.323 38.487 -0.227 0.000 1.290 247 N HN 0.361 nan 8.380 nan 0.000 0.513 248 N N 1.608 120.177 118.700 -0.218 0.000 2.445 248 N HA 0.173 4.913 4.740 -0.000 0.000 0.264 248 N C -0.279 175.108 175.510 -0.206 0.000 1.227 248 N CA -0.107 52.833 53.050 -0.184 0.000 0.963 248 N CB 0.846 39.311 38.487 -0.036 0.000 1.188 248 N HN 0.322 nan 8.380 nan 0.000 0.491 249 F N 0.149 120.109 119.950 0.016 0.000 2.459 249 F HA 0.044 4.571 4.527 -0.000 0.000 0.346 249 F C 1.172 176.982 175.800 0.016 0.000 1.128 249 F CA 0.213 58.221 58.000 0.014 0.000 1.268 249 F CB 0.351 39.360 39.000 0.016 0.000 1.161 249 F HN 0.400 nan 8.300 nan 0.000 0.583 250 D N 1.608 122.138 120.400 0.218 0.000 3.585 250 D HA -0.148 4.492 4.640 -0.000 0.000 0.251 250 D C 0.716 177.066 176.300 0.084 0.000 1.065 250 D CA 0.427 54.504 54.000 0.127 0.000 1.048 250 D CB -0.471 40.398 40.800 0.114 0.000 0.952 250 D HN 0.678 nan 8.370 nan 0.000 0.421 251 T N 0.028 114.621 114.554 0.065 0.000 2.995 251 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 251 T C 1.734 176.457 174.700 0.039 0.000 1.091 251 T CA 0.941 63.058 62.100 0.029 0.000 1.128 251 T CB 0.056 68.932 68.868 0.014 0.000 0.891 251 T HN 0.437 nan 8.240 nan 0.000 0.492 252 N N 0.797 119.530 118.700 0.055 0.000 2.166 252 N HA -0.073 4.667 4.740 -0.000 0.000 0.186 252 N C 1.653 177.199 175.510 0.061 0.000 1.019 252 N CA 1.135 54.222 53.050 0.061 0.000 0.856 252 N CB 0.017 38.544 38.487 0.066 0.000 0.993 252 N HN 0.376 nan 8.380 nan 0.000 0.426 253 M N -0.453 119.183 119.600 0.061 0.000 2.858 253 M HA 0.114 4.594 4.480 -0.000 0.000 0.255 253 M C 0.152 176.480 176.300 0.046 0.000 1.336 253 M CA 0.347 55.684 55.300 0.061 0.000 1.220 253 M CB -0.369 32.279 32.600 0.081 0.000 1.252 253 M HN -0.070 nan 8.290 nan 0.000 0.538 254 N N 2.293 121.021 118.700 0.048 0.000 2.597 254 N HA 0.050 4.790 4.740 -0.000 0.000 0.269 254 N C -0.269 175.236 175.510 -0.009 0.000 1.204 254 N CA 0.018 53.086 53.050 0.030 0.000 0.947 254 N CB -0.507 38.013 38.487 0.054 0.000 1.258 254 N HN 0.244 nan 8.380 nan 0.000 0.508 255 N N 1.808 120.501 118.700 -0.012 0.000 2.438 255 N HA -0.037 4.702 4.740 -0.000 0.000 0.267 255 N C 1.113 176.592 175.510 -0.051 0.000 1.222 255 N CA 0.241 53.273 53.050 -0.029 0.000 0.930 255 N CB 0.812 39.291 38.487 -0.014 0.000 1.083 255 N HN 0.168 nan 8.380 nan 0.000 0.476 256 K N 2.899 123.252 120.400 -0.078 0.000 2.077 256 K HA -0.233 4.087 4.320 -0.000 0.000 0.213 256 K C 1.657 178.255 176.600 -0.003 0.000 1.051 256 K CA 1.586 57.804 56.287 -0.114 0.000 0.929 256 K CB -0.042 32.304 32.500 -0.257 0.000 0.715 256 K HN 0.548 nan 8.250 nan 0.000 0.451 257 L N 1.237 122.492 121.223 0.053 0.000 2.044 257 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 257 L C 2.134 178.911 176.870 -0.154 0.000 1.075 257 L CA 1.580 56.434 54.840 0.023 0.000 0.747 257 L CB -0.443 41.604 42.059 -0.019 0.000 0.903 257 L HN 0.222 nan 8.230 nan 0.000 0.435 258 Q N -0.780 118.931 119.800 -0.147 0.000 2.135 258 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 258 Q C 2.178 178.095 176.000 -0.138 0.000 0.981 258 Q CA 2.155 57.847 55.803 -0.186 0.000 0.856 258 Q CB -0.185 28.468 28.738 -0.142 0.000 0.902 258 Q HN 0.684 nan 8.270 nan 0.000 0.425 259 Q N 0.082 119.828 119.800 -0.089 0.000 2.084 259 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 259 Q C 2.128 178.085 176.000 -0.071 0.000 0.978 259 Q CA 0.993 56.752 55.803 -0.073 0.000 0.844 259 Q CB -0.183 28.525 28.738 -0.050 0.000 0.898 259 Q HN 0.257 nan 8.270 nan 0.000 0.426 260 L N 1.324 122.516 121.223 -0.051 0.000 1.994 260 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 260 L C 1.941 178.763 176.870 -0.081 0.000 1.071 260 L CA 1.895 56.716 54.840 -0.032 0.000 0.745 260 L CB -0.272 41.783 42.059 -0.007 0.000 0.892 260 L HN -0.033 nan 8.230 nan 0.000 0.431 261 K N -0.439 119.856 120.400 -0.176 0.000 2.074 261 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 261 K C 2.025 178.581 176.600 -0.073 0.000 1.048 261 K CA 2.114 58.303 56.287 -0.162 0.000 0.926 261 K CB -0.337 31.989 32.500 -0.290 0.000 0.713 261 K HN 0.389 nan 8.250 nan 0.000 0.444 262 I N 0.731 121.248 120.570 -0.087 0.000 2.315 262 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 262 I C 1.968 177.989 176.117 -0.159 0.000 1.117 262 I CA 1.168 62.416 61.300 -0.087 0.000 1.404 262 I CB -0.264 37.678 38.000 -0.097 0.000 1.071 262 I HN 0.108 nan 8.210 nan 0.000 0.419 263 L N 0.126 121.266 121.223 -0.138 0.000 2.109 263 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 263 L C 2.472 179.282 176.870 -0.099 0.000 1.086 263 L CA 1.113 55.860 54.840 -0.156 0.000 0.760 263 L CB -0.585 41.403 42.059 -0.119 0.000 0.910 263 L HN 0.184 nan 8.230 nan 0.000 0.437 264 E N -0.125 120.058 120.200 -0.028 0.000 2.118 264 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 264 E C 2.354 178.964 176.600 0.016 0.000 0.992 264 E CA 1.476 57.892 56.400 0.027 0.000 0.804 264 E CB -0.028 29.730 29.700 0.095 0.000 0.741 264 E HN 0.362 nan 8.360 nan 0.000 0.458 265 S N 0.650 116.358 115.700 0.013 0.000 2.368 265 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 265 S C 1.814 176.423 174.600 0.013 0.000 1.029 265 S CA 0.686 58.925 58.200 0.065 0.000 0.988 265 S CB 0.025 63.331 63.200 0.176 0.000 0.838 265 S HN 0.160 nan 8.310 nan 0.000 0.462 266 L N 1.704 122.852 121.223 -0.125 0.000 2.591 266 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 266 L C 0.594 177.392 176.870 -0.121 0.000 1.133 266 L CA -0.007 54.725 54.840 -0.181 0.000 0.880 266 L CB -0.541 41.291 42.059 -0.379 0.000 1.033 266 L HN 0.325 nan 8.230 nan 0.000 0.450 267 N N -0.228 118.410 118.700 -0.104 0.000 2.735 267 N HA -0.269 4.471 4.740 -0.000 0.000 0.248 267 N C 0.561 176.000 175.510 -0.118 0.000 1.083 267 N CA 0.819 53.803 53.050 -0.110 0.000 0.703 267 N CB -0.958 37.470 38.487 -0.099 0.000 1.005 267 N HN 0.352 nan 8.380 nan 0.000 0.550 268 M N -0.730 118.771 119.600 -0.165 0.000 2.486 268 M HA 0.130 4.610 4.480 -0.000 0.000 0.264 268 M C 0.346 176.522 176.300 -0.208 0.000 1.125 268 M CA 0.460 55.629 55.300 -0.218 0.000 1.144 268 M CB 0.228 32.595 32.600 -0.389 0.000 1.353 268 M HN 0.143 nan 8.290 nan 0.000 0.466 269 L N 1.032 122.164 121.223 -0.152 0.000 2.305 269 L HA 0.254 4.594 4.340 -0.000 0.000 0.281 269 L C 0.527 177.326 176.870 -0.118 0.000 1.085 269 L CA -0.445 54.328 54.840 -0.113 0.000 0.813 269 L CB 0.394 42.427 42.059 -0.043 0.000 1.157 269 L HN 0.055 nan 8.230 nan 0.000 0.436 270 K N 1.141 121.475 120.400 -0.111 0.000 2.455 270 K HA -0.061 4.259 4.320 -0.000 0.000 0.269 270 K C 1.287 177.833 176.600 -0.090 0.000 0.972 270 K CA 0.495 56.724 56.287 -0.097 0.000 0.938 270 K CB 0.795 33.261 32.500 -0.058 0.000 0.931 270 K HN 0.844 nan 8.250 nan 0.000 0.507 271 S N 1.618 117.262 115.700 -0.093 0.000 2.374 271 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 271 S C 0.934 175.478 174.600 -0.093 0.000 1.037 271 S CA 1.539 59.680 58.200 -0.098 0.000 1.024 271 S CB -0.308 62.841 63.200 -0.084 0.000 0.861 271 S HN 0.810 nan 8.310 nan 0.000 0.456 272 N N 0.754 119.407 118.700 -0.078 0.000 2.806 272 N HA 0.200 4.940 4.740 -0.000 0.000 0.315 272 N C -0.350 175.070 175.510 -0.149 0.000 1.738 272 N CA -0.555 52.426 53.050 -0.114 0.000 0.993 272 N CB -0.456 37.984 38.487 -0.078 0.000 1.324 272 N HN 0.393 nan 8.380 nan 0.000 0.493 273 C N 0.885 120.129 119.300 -0.092 0.000 2.705 273 C HA 0.354 4.814 4.460 -0.000 0.000 0.382 273 C C -0.490 174.472 174.990 -0.046 0.000 1.322 273 C CA 0.018 59.033 59.018 -0.004 0.000 2.290 273 C CB -0.543 27.225 27.740 0.047 0.000 2.650 273 C HN 0.555 nan 8.230 nan 0.000 0.695 274 Y N 2.042 122.456 120.300 0.190 0.000 2.331 274 Y HA 0.460 5.010 4.550 -0.000 0.000 0.334 274 Y C 0.154 176.189 175.900 0.226 0.000 0.960 274 Y CA -0.533 57.705 58.100 0.230 0.000 1.130 274 Y CB 1.635 40.279 38.460 0.305 0.000 1.164 274 Y HN 0.552 nan 8.280 nan 0.000 0.458 275 V N 3.936 124.086 119.914 0.394 0.000 2.294 275 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 275 V C -0.463 175.839 176.094 0.346 0.000 1.027 275 V CA -0.856 61.647 62.300 0.338 0.000 0.823 275 V CB 1.007 33.015 31.823 0.308 0.000 1.030 275 V HN 0.690 nan 8.190 nan 0.000 0.457 276 L N 6.004 127.411 121.223 0.307 0.000 2.265 276 L HA 0.596 4.936 4.340 -0.000 0.000 0.289 276 L C -0.561 176.468 176.870 0.266 0.000 1.033 276 L CA -0.190 54.832 54.840 0.304 0.000 0.814 276 L CB 0.939 43.187 42.059 0.314 0.000 1.203 276 L HN 0.855 nan 8.230 nan 0.000 0.423 277 D N 4.591 125.113 120.400 0.203 0.000 2.425 277 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 277 D C -1.164 175.171 176.300 0.058 0.000 1.080 277 D CA -0.350 53.633 54.000 -0.028 0.000 0.836 277 D CB 1.495 42.118 40.800 -0.295 0.000 1.125 277 D HN 0.362 nan 8.370 nan 0.000 0.525 278 Y N -0.588 119.700 120.300 -0.020 0.000 2.570 278 Y HA 0.635 5.185 4.550 -0.000 0.000 0.345 278 Y C -0.458 175.416 175.900 -0.044 0.000 1.014 278 Y CA -0.986 57.114 58.100 -0.001 0.000 1.063 278 Y CB 1.802 40.292 38.460 0.049 0.000 1.272 278 Y HN 0.564 nan 8.280 nan 0.000 0.477 279 Q N 0.648 120.553 119.800 0.174 0.000 3.044 279 Q HA 0.337 4.677 4.340 -0.000 0.000 0.299 279 Q C -1.542 174.540 176.000 0.137 0.000 0.896 279 Q CA -0.803 55.050 55.803 0.084 0.000 0.802 279 Q CB 1.039 29.735 28.738 -0.069 0.000 1.649 279 Q HN 0.792 nan 8.270 nan 0.000 0.483 280 I N 0.075 120.697 120.570 0.087 0.000 2.900 280 I HA 0.066 4.236 4.170 -0.000 0.000 0.251 280 I C 0.592 176.729 176.117 0.034 0.000 1.102 280 I CA 0.470 61.823 61.300 0.088 0.000 1.457 280 I CB 0.271 38.326 38.000 0.092 0.000 1.285 280 I HN 0.614 nan 8.210 nan 0.000 0.459 281 T N 3.731 118.287 114.554 0.002 0.000 2.940 281 T HA 0.257 4.607 4.350 -0.000 0.000 0.309 281 T C -0.108 174.586 174.700 -0.009 0.000 1.056 281 T CA -0.216 61.880 62.100 -0.007 0.000 1.137 281 T CB 0.974 69.827 68.868 -0.025 0.000 0.976 281 T HN -0.011 nan 8.240 nan 0.000 0.547 282 V N 3.121 123.037 119.914 0.002 0.000 2.435 282 V HA 0.599 4.718 4.120 -0.000 0.000 0.290 282 V C 0.013 176.110 176.094 0.006 0.000 1.030 282 V CA -1.025 61.280 62.300 0.008 0.000 0.881 282 V CB 1.396 33.233 31.823 0.025 0.000 0.983 282 V HN 1.023 nan 8.190 nan 0.000 0.445 283 D N 2.852 123.254 120.400 0.003 0.000 2.714 283 D HA 0.244 4.884 4.640 -0.000 0.000 0.278 283 D C 0.528 176.843 176.300 0.025 0.000 1.102 283 D CA -0.797 53.208 54.000 0.009 0.000 1.108 283 D CB 2.262 43.058 40.800 -0.007 0.000 1.444 283 D HN 0.264 nan 8.370 nan 0.000 0.568 284 Q N -0.304 119.515 119.800 0.032 0.000 2.230 284 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 284 Q C 1.781 177.818 176.000 0.063 0.000 0.963 284 Q CA 1.247 57.080 55.803 0.049 0.000 0.866 284 Q CB -0.323 28.446 28.738 0.052 0.000 0.931 284 Q HN 0.425 nan 8.270 nan 0.000 0.452 285 V N 0.030 119.972 119.914 0.048 0.000 2.594 285 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 285 V C 1.997 178.143 176.094 0.086 0.000 1.069 285 V CA 2.046 64.380 62.300 0.057 0.000 1.082 285 V CB -0.820 31.011 31.823 0.014 0.000 0.680 285 V HN 0.420 nan 8.190 nan 0.000 0.469 286 T N 0.390 114.976 114.554 0.054 0.000 2.777 286 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 286 T C 2.119 176.901 174.700 0.137 0.000 1.040 286 T CA 1.501 63.645 62.100 0.074 0.000 1.141 286 T CB -0.319 68.562 68.868 0.023 0.000 0.868 286 T HN 0.570 nan 8.240 nan 0.000 0.444 287 A N 2.306 125.188 122.820 0.102 0.000 1.858 287 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 287 A C 2.094 179.749 177.584 0.118 0.000 1.190 287 A CA 1.926 54.020 52.037 0.094 0.000 0.617 287 A CB -0.894 18.150 19.000 0.073 0.000 0.827 287 A HN 0.622 nan 8.150 nan 0.000 0.443 288 N N -1.628 117.154 118.700 0.138 0.000 2.244 288 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 288 N C 1.479 177.098 175.510 0.183 0.000 1.016 288 N CA 1.242 54.391 53.050 0.165 0.000 0.866 288 N CB -0.239 38.338 38.487 0.149 0.000 0.980 288 N HN 0.554 nan 8.380 nan 0.000 0.430 289 F N 2.330 122.293 119.950 0.022 0.000 2.060 289 F HA -0.067 4.459 4.527 -0.000 0.000 0.295 289 F C 1.854 177.646 175.800 -0.013 0.000 1.120 289 F CA 1.305 59.292 58.000 -0.022 0.000 1.205 289 F CB -0.234 38.729 39.000 -0.061 0.000 0.986 289 F HN -0.061 nan 8.300 nan 0.000 0.470 290 N N -0.068 118.722 118.700 0.150 0.000 2.272 290 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 290 N C 2.018 177.481 175.510 -0.078 0.000 1.014 290 N CA 1.348 54.405 53.050 0.012 0.000 0.870 290 N CB -0.645 37.922 38.487 0.135 0.000 0.975 290 N HN 0.267 nan 8.380 nan 0.000 0.433 291 S N -0.594 115.090 115.700 -0.026 0.000 2.414 291 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 291 S C 1.623 176.189 174.600 -0.058 0.000 1.022 291 S CA 0.237 58.373 58.200 -0.108 0.000 0.958 291 S CB -0.063 63.123 63.200 -0.023 0.000 0.797 291 S HN 0.435 nan 8.310 nan 0.000 0.493 292 Y N 1.964 122.249 120.300 -0.025 0.000 2.109 292 Y HA -0.127 4.423 4.550 -0.000 0.000 0.281 292 Y C 2.213 178.041 175.900 -0.120 0.000 1.113 292 Y CA 1.817 59.942 58.100 0.042 0.000 1.098 292 Y CB -0.729 37.686 38.460 -0.075 0.000 0.996 292 Y HN 0.011 nan 8.280 nan 0.000 0.485 293 V N 0.990 120.778 119.914 -0.210 0.000 2.250 293 V HA -0.375 3.745 4.120 -0.000 0.000 0.250 293 V C 1.815 177.760 176.094 -0.249 0.000 1.060 293 V CA 2.541 64.536 62.300 -0.508 0.000 1.030 293 V CB -0.807 30.341 31.823 -1.125 0.000 0.643 293 V HN 0.490 nan 8.190 nan 0.000 0.445 294 E N 0.331 120.413 120.200 -0.197 0.000 2.502 294 E HA 0.153 4.503 4.350 -0.000 0.000 0.194 294 E C 1.196 177.733 176.600 -0.105 0.000 1.062 294 E CA 0.225 56.580 56.400 -0.075 0.000 0.867 294 E CB -0.042 29.632 29.700 -0.042 0.000 0.888 294 E HN 0.652 nan 8.360 nan 0.000 0.510 295 G N 2.006 110.720 108.800 -0.143 0.000 2.432 295 G HA2 0.344 4.304 3.960 -0.000 0.000 0.257 295 G HA3 0.344 4.304 3.960 -0.000 0.000 0.257 295 G C 0.313 175.208 174.900 -0.008 0.000 1.238 295 G CA -0.626 44.383 45.100 -0.151 0.000 0.838 295 G HN 0.178 nan 8.290 nan 0.000 0.547 296 I N 0.774 121.355 120.570 0.018 0.000 2.993 296 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 296 I C -1.644 174.556 176.117 0.138 0.000 1.215 296 I CA -1.493 59.848 61.300 0.068 0.000 1.393 296 I CB 0.759 38.788 38.000 0.049 0.000 1.371 296 I HN 0.227 nan 8.210 nan 0.000 0.602 297 P HA -0.195 nan 4.420 nan 0.000 0.216 297 P C 1.395 178.803 177.300 0.180 0.000 1.150 297 P CA 2.115 65.379 63.100 0.275 0.000 0.837 297 P CB -0.008 31.909 31.700 0.362 0.000 0.786 298 A N -1.218 121.652 122.820 0.083 0.000 1.933 298 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 298 A C 2.105 179.761 177.584 0.120 0.000 1.175 298 A CA 1.338 53.392 52.037 0.029 0.000 0.628 298 A CB -1.789 17.222 19.000 0.019 0.000 0.814 298 A HN 0.173 nan 8.150 nan 0.000 0.444 299 F N 0.600 120.549 119.950 -0.002 0.000 2.075 299 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 299 F C 2.368 178.173 175.800 0.008 0.000 1.113 299 F CA 1.990 59.984 58.000 -0.009 0.000 1.218 299 F CB -0.238 38.735 39.000 -0.044 0.000 0.984 299 F HN 0.103 nan 8.300 nan 0.000 0.472 300 R N -0.144 120.363 120.500 0.012 0.000 2.081 300 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 300 R C 2.400 178.650 176.300 -0.083 0.000 1.131 300 R CA 1.691 57.707 56.100 -0.139 0.000 0.960 300 R CB -0.462 29.738 30.300 -0.167 0.000 0.856 300 R HN 0.252 nan 8.270 nan 0.000 0.436 301 R N -0.203 120.235 120.500 -0.103 0.000 2.083 301 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 301 R C 1.833 177.928 176.300 -0.342 0.000 1.137 301 R CA 1.889 57.767 56.100 -0.369 0.000 0.951 301 R CB -0.187 29.602 30.300 -0.851 0.000 0.851 301 R HN 0.349 nan 8.270 nan 0.000 0.434 302 H N -0.547 118.341 119.070 -0.303 0.000 2.357 302 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 302 H C 1.891 177.064 175.328 -0.257 0.000 1.082 302 H CA 1.677 57.564 56.048 -0.269 0.000 1.342 302 H CB -0.088 29.507 29.762 -0.278 0.000 1.389 302 H HN 0.380 nan 8.280 nan 0.000 0.511 303 E N 1.083 121.106 120.200 -0.295 0.000 2.033 303 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 303 E C 1.947 178.554 176.600 0.012 0.000 1.011 303 E CA 1.806 58.072 56.400 -0.224 0.000 0.815 303 E CB -0.516 29.009 29.700 -0.292 0.000 0.755 303 E HN 0.483 nan 8.360 nan 0.000 0.451 304 I N 0.952 121.553 120.570 0.051 0.000 2.069 304 I HA -0.334 3.835 4.170 -0.000 0.000 0.237 304 I C 2.610 178.806 176.117 0.131 0.000 1.053 304 I CA 1.492 62.857 61.300 0.109 0.000 1.311 304 I CB -0.711 37.368 38.000 0.133 0.000 1.030 304 I HN 0.326 nan 8.210 nan 0.000 0.398 305 A N 1.899 124.737 122.820 0.030 0.000 1.903 305 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 305 A C 1.934 179.551 177.584 0.055 0.000 1.191 305 A CA 2.723 54.768 52.037 0.012 0.000 0.638 305 A CB -1.303 17.630 19.000 -0.111 0.000 0.823 305 A HN 0.711 nan 8.150 nan 0.000 0.451 306 N N -1.108 117.620 118.700 0.047 0.000 2.453 306 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 306 N C 1.268 176.847 175.510 0.114 0.000 1.041 306 N CA 1.637 54.723 53.050 0.060 0.000 0.900 306 N CB -0.732 37.777 38.487 0.037 0.000 0.961 306 N HN 0.562 nan 8.380 nan 0.000 0.443 307 F N 0.337 120.304 119.950 0.028 0.000 2.187 307 F HA 0.200 4.727 4.527 -0.000 0.000 0.295 307 F C 1.639 177.503 175.800 0.107 0.000 1.091 307 F CA 0.462 58.496 58.000 0.057 0.000 1.308 307 F CB -0.063 38.961 39.000 0.039 0.000 1.030 307 F HN -0.010 nan 8.300 nan 0.000 0.487 308 L N 1.593 122.981 121.223 0.276 0.000 2.056 308 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 308 L C 2.890 179.783 176.870 0.038 0.000 1.078 308 L CA 2.439 57.407 54.840 0.213 0.000 0.749 308 L CB -1.444 40.776 42.059 0.267 0.000 0.901 308 L HN 0.208 nan 8.230 nan 0.000 0.433 309 K N 0.096 120.508 120.400 0.021 0.000 2.001 309 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 309 K C 2.239 178.808 176.600 -0.052 0.000 1.048 309 K CA 1.830 58.107 56.287 -0.017 0.000 0.932 309 K CB -0.872 31.623 32.500 -0.008 0.000 0.715 309 K HN 0.314 nan 8.250 nan 0.000 0.437 310 K N 0.091 120.455 120.400 -0.059 0.000 1.991 310 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 310 K C 2.425 178.947 176.600 -0.130 0.000 1.049 310 K CA 1.995 58.234 56.287 -0.080 0.000 0.932 310 K CB -0.088 32.375 32.500 -0.062 0.000 0.717 310 K HN 0.377 nan 8.250 nan 0.000 0.441 311 R N 0.259 120.618 120.500 -0.236 0.000 2.237 311 R HA 0.070 4.410 4.340 -0.000 0.000 0.195 311 R C 0.440 176.639 176.300 -0.168 0.000 0.956 311 R CA -0.007 55.950 56.100 -0.239 0.000 1.029 311 R CB 0.266 30.264 30.300 -0.503 0.000 0.972 311 R HN -0.018 nan 8.270 nan 0.000 0.493 312 K N 2.219 122.500 120.400 -0.200 0.000 2.383 312 K HA 0.011 4.331 4.320 -0.000 0.000 0.286 312 K C -0.495 175.905 176.600 -0.334 0.000 1.051 312 K CA 0.176 56.190 56.287 -0.455 0.000 0.974 312 K CB 0.729 33.026 32.500 -0.338 0.000 0.968 312 K HN -0.050 nan 8.250 nan 0.000 0.475 313 T N 1.465 115.782 114.554 -0.394 0.000 2.908 313 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 313 T C -2.114 172.439 174.700 -0.244 0.000 1.034 313 T CA -2.161 59.797 62.100 -0.237 0.000 1.010 313 T CB 1.665 70.437 68.868 -0.159 0.000 1.068 313 T HN 0.300 nan 8.240 nan 0.000 0.481 314 P HA 0.094 nan 4.420 nan 0.000 0.222 314 P C 1.513 178.746 177.300 -0.111 0.000 1.147 314 P CA 1.208 64.231 63.100 -0.129 0.000 0.790 314 P CB -0.137 31.511 31.700 -0.086 0.000 0.780 315 K N -0.576 119.764 120.400 -0.101 0.000 2.116 315 K HA -0.071 4.248 4.320 -0.000 0.000 0.203 315 K C 2.022 178.581 176.600 -0.068 0.000 1.052 315 K CA 1.764 58.012 56.287 -0.065 0.000 0.952 315 K CB -2.142 30.331 32.500 -0.045 0.000 0.729 315 K HN 0.337 nan 8.250 nan 0.000 0.446 316 N N 0.636 119.256 118.700 -0.133 0.000 2.290 316 N HA 0.243 4.983 4.740 -0.000 0.000 0.179 316 N C 2.458 177.836 175.510 -0.220 0.000 1.016 316 N CA 1.792 54.765 53.050 -0.129 0.000 0.871 316 N CB -0.674 37.695 38.487 -0.197 0.000 0.987 316 N HN 0.797 nan 8.380 nan 0.000 0.431 317 A N 0.963 123.535 122.820 -0.414 0.000 2.000 317 A HA -0.365 3.955 4.320 -0.000 0.000 0.235 317 A C 1.621 179.173 177.584 -0.055 0.000 1.669 317 A CA 2.565 54.401 52.037 -0.335 0.000 0.728 317 A CB -0.927 17.951 19.000 -0.202 0.000 0.836 317 A HN 0.576 nan 8.150 nan 0.000 0.534 318 D N -0.297 120.124 120.400 0.035 0.000 2.347 318 D HA 0.079 4.719 4.640 -0.000 0.000 0.213 318 D C 0.470 176.876 176.300 0.177 0.000 0.985 318 D CA 0.152 54.206 54.000 0.090 0.000 0.879 318 D CB -0.094 40.739 40.800 0.054 0.000 0.919 318 D HN 0.714 nan 8.370 nan 0.000 0.526 319 E N 0.427 120.821 120.200 0.324 0.000 2.442 319 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 319 E C 0.975 177.708 176.600 0.222 0.000 1.004 319 E CA -0.398 56.191 56.400 0.315 0.000 0.928 319 E CB 1.039 30.983 29.700 0.407 0.000 0.937 319 E HN -0.060 nan 8.360 nan 0.000 0.446 320 L N 3.532 124.824 121.223 0.116 0.000 2.261 320 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 320 L C 1.885 178.764 176.870 0.015 0.000 1.114 320 L CA 1.388 56.290 54.840 0.103 0.000 0.777 320 L CB -0.366 41.795 42.059 0.170 0.000 0.910 320 L HN 0.637 nan 8.230 nan 0.000 0.440 321 I N -5.824 114.656 120.570 -0.151 0.000 2.830 321 I HA -0.148 4.022 4.170 -0.000 0.000 0.263 321 I C 1.330 177.208 176.117 -0.398 0.000 1.230 321 I CA 1.083 62.173 61.300 -0.350 0.000 1.480 321 I CB -0.469 37.285 38.000 -0.410 0.000 1.095 321 I HN 0.005 nan 8.210 nan 0.000 0.455 322 F N 1.214 121.243 119.950 0.131 0.000 2.695 322 F HA 0.320 4.847 4.527 -0.000 0.000 0.303 322 F C 2.090 177.878 175.800 -0.020 0.000 1.091 322 F CA -0.029 58.032 58.000 0.102 0.000 1.300 322 F CB -0.147 38.902 39.000 0.083 0.000 1.071 322 F HN -0.124 nan 8.300 nan 0.000 0.578 323 K N -0.677 119.707 120.400 -0.026 0.000 2.216 323 K HA 0.134 4.454 4.320 -0.000 0.000 0.207 323 K C -0.251 176.084 176.600 -0.442 0.000 1.041 323 K CA 0.635 56.729 56.287 -0.322 0.000 0.966 323 K CB 0.044 32.180 32.500 -0.606 0.000 0.955 323 K HN 0.055 nan 8.250 nan 0.000 0.468 324 Y N 1.928 122.231 120.300 0.005 0.000 2.793 324 Y HA 0.074 4.624 4.550 -0.000 0.000 0.374 324 Y C 1.102 176.964 175.900 -0.064 0.000 1.135 324 Y CA -0.983 57.101 58.100 -0.026 0.000 1.451 324 Y CB 0.008 38.440 38.460 -0.047 0.000 1.541 324 Y HN -0.107 nan 8.280 nan 0.000 0.546 325 V N -0.880 119.057 119.914 0.038 0.000 3.140 325 V HA 0.205 4.324 4.120 -0.000 0.000 0.269 325 V C 1.044 177.131 176.094 -0.011 0.000 1.149 325 V CA 0.859 63.148 62.300 -0.018 0.000 1.162 325 V CB -1.220 30.632 31.823 0.049 0.000 0.756 325 V HN 0.778 nan 8.190 nan 0.000 0.523 326 G N 0.063 108.894 108.800 0.051 0.000 2.661 326 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.685 326 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.685 326 G C -0.581 174.415 174.900 0.159 0.000 1.298 326 G CA -0.371 44.782 45.100 0.089 0.000 0.855 326 G HN 0.655 nan 8.290 nan 0.000 0.560 327 R N 0.959 121.573 120.500 0.190 0.000 2.371 327 R HA 0.272 4.612 4.340 -0.000 0.000 0.312 327 R C 1.529 177.864 176.300 0.060 0.000 0.980 327 R CA -0.525 55.630 56.100 0.092 0.000 0.867 327 R CB 0.681 31.003 30.300 0.037 0.000 1.163 327 R HN 0.776 nan 8.270 nan 0.000 0.492 328 W N 5.016 126.329 121.300 0.022 0.000 2.342 328 W HA -0.241 4.419 4.660 -0.000 0.000 0.297 328 W C 0.673 177.127 176.519 -0.108 0.000 1.213 328 W CA 1.769 59.073 57.345 -0.068 0.000 1.251 328 W CB -0.460 28.955 29.460 -0.074 0.000 1.136 328 W HN 0.584 nan 8.180 nan 0.000 0.526 329 N N 1.039 118.993 118.700 -1.243 0.000 2.635 329 N HA -0.065 4.675 4.740 -0.000 0.000 0.191 329 N C 0.721 175.739 175.510 -0.821 0.000 1.155 329 N CA 0.570 52.767 53.050 -1.421 0.000 0.927 329 N CB -0.400 37.010 38.487 -1.796 0.000 0.976 329 N HN 0.127 nan 8.380 nan 0.000 0.448 330 I N 0.234 120.535 120.570 -0.449 0.000 3.021 330 I HA 0.186 4.356 4.170 -0.000 0.000 0.303 330 I C -0.165 175.811 176.117 -0.235 0.000 1.044 330 I CA -0.999 60.136 61.300 -0.275 0.000 1.266 330 I CB 1.028 38.940 38.000 -0.146 0.000 1.447 330 I HN 0.162 nan 8.210 nan 0.000 0.593 331 C N 2.361 121.486 119.300 -0.292 0.000 2.698 331 C HA 0.605 5.065 4.460 -0.000 0.000 0.309 331 C C -0.784 174.012 174.990 -0.323 0.000 1.186 331 C CA -0.912 57.993 59.018 -0.189 0.000 1.474 331 C CB 0.864 28.536 27.740 -0.114 0.000 2.020 331 C HN 0.508 nan 8.230 nan 0.000 0.474 332 Y N 0.381 120.681 120.300 0.001 0.000 2.598 332 Y HA 0.655 5.205 4.550 -0.000 0.000 0.340 332 Y C 0.057 175.996 175.900 0.064 0.000 1.038 332 Y CA -0.688 57.434 58.100 0.037 0.000 1.100 332 Y CB 1.394 39.880 38.460 0.043 0.000 1.281 332 Y HN 0.625 nan 8.280 nan 0.000 0.488 333 Q N 2.155 122.114 119.800 0.265 0.000 2.309 333 Q HA 0.293 4.633 4.340 -0.000 0.000 0.270 333 Q C -1.391 174.691 176.000 0.136 0.000 1.023 333 Q CA -1.032 54.868 55.803 0.162 0.000 0.758 333 Q CB 1.035 29.832 28.738 0.098 0.000 1.247 333 Q HN 0.585 nan 8.270 nan 0.000 0.455 334 K N 3.398 123.837 120.400 0.065 0.000 2.382 334 K HA 0.120 4.440 4.320 -0.000 0.000 0.286 334 K C -0.048 176.481 176.600 -0.119 0.000 1.062 334 K CA -0.333 55.830 56.287 -0.207 0.000 1.000 334 K CB 0.824 33.181 32.500 -0.238 0.000 0.954 334 K HN 0.339 nan 8.250 nan 0.000 0.470 335 K N 2.043 122.350 120.400 -0.154 0.000 2.242 335 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 335 K C -0.091 176.514 176.600 0.008 0.000 1.050 335 K CA 0.543 56.778 56.287 -0.088 0.000 0.981 335 K CB -0.029 32.271 32.500 -0.333 0.000 0.795 335 K HN 0.691 nan 8.250 nan 0.000 0.477 336 F N 0.489 120.315 119.950 -0.206 0.000 2.650 336 F HA 0.367 4.894 4.527 -0.000 0.000 0.310 336 F C -1.626 174.167 175.800 -0.012 0.000 1.112 336 F CA -0.865 57.085 58.000 -0.083 0.000 0.986 336 F CB 1.582 40.511 39.000 -0.119 0.000 1.285 336 F HN -0.038 nan 8.300 nan 0.000 0.440 337 H N 5.198 123.687 119.070 -0.968 0.000 3.042 337 H HA 0.355 4.911 4.556 -0.000 0.000 0.345 337 H C -1.824 173.011 175.328 -0.822 0.000 1.052 337 H CA -0.377 55.232 56.048 -0.732 0.000 1.311 337 H CB 2.193 31.768 29.762 -0.311 0.000 1.810 337 H HN 0.842 nan 8.280 nan 0.000 0.505 338 Q N 3.203 122.494 119.800 -0.849 0.000 3.550 338 Q HA 0.229 4.569 4.340 -0.000 0.000 0.206 338 Q C -0.344 175.473 176.000 -0.306 0.000 0.891 338 Q CA -0.183 55.370 55.803 -0.417 0.000 0.737 338 Q CB 1.276 29.840 28.738 -0.289 0.000 1.417 338 Q HN 1.067 nan 8.270 nan 0.000 0.460 339 G N 2.854 111.538 108.800 -0.195 0.000 2.261 339 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.220 339 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 339 G C 0.258 175.083 174.900 -0.124 0.000 0.572 339 G CA 0.830 45.890 45.100 -0.067 0.000 1.011 339 G HN 1.058 nan 8.290 nan 0.000 0.328 340 N N -1.657 116.972 118.700 -0.118 0.000 2.753 340 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 340 N C 0.215 175.678 175.510 -0.079 0.000 1.097 340 N CA 1.198 54.219 53.050 -0.048 0.000 0.786 340 N CB -1.018 37.482 38.487 0.021 0.000 1.137 340 N HN 0.792 nan 8.380 nan 0.000 0.566 341 I N 0.873 121.308 120.570 -0.225 0.000 2.420 341 I HA 0.291 4.461 4.170 -0.000 0.000 0.282 341 I C -0.460 175.609 176.117 -0.081 0.000 1.019 341 I CA -0.431 60.858 61.300 -0.017 0.000 1.130 341 I CB 1.394 39.464 38.000 0.116 0.000 1.262 341 I HN 0.029 nan 8.210 nan 0.000 0.454 342 S N 6.797 122.563 115.700 0.109 0.000 2.536 342 S HA 0.737 5.207 4.470 -0.000 0.000 0.298 342 S C -0.484 174.302 174.600 0.310 0.000 1.083 342 S CA -0.699 57.630 58.200 0.214 0.000 0.995 342 S CB 2.481 65.930 63.200 0.415 0.000 1.058 342 S HN 0.365 nan 8.310 nan 0.000 0.488 343 I N 2.502 123.200 120.570 0.213 0.000 2.468 343 I HA 0.400 4.570 4.170 -0.000 0.000 0.285 343 I C -1.000 175.118 176.117 0.002 0.000 1.039 343 I CA -0.438 60.949 61.300 0.145 0.000 1.074 343 I CB 1.346 39.312 38.000 -0.056 0.000 1.228 343 I HN 0.625 nan 8.210 nan 0.000 0.436 344 H N 3.585 122.749 119.070 0.156 0.000 2.651 344 H HA 0.680 5.236 4.556 -0.000 0.000 0.353 344 H C -0.799 174.642 175.328 0.189 0.000 1.178 344 H CA -0.763 55.372 56.048 0.145 0.000 1.224 344 H CB 1.638 31.452 29.762 0.087 0.000 1.702 344 H HN 0.508 nan 8.280 nan 0.000 0.550 345 Q N 1.126 121.100 119.800 0.291 0.000 2.331 345 Q HA 0.387 4.727 4.340 -0.000 0.000 0.272 345 Q C -1.315 174.743 176.000 0.096 0.000 1.062 345 Q CA -0.709 55.129 55.803 0.058 0.000 0.806 345 Q CB 1.547 30.143 28.738 -0.236 0.000 1.312 345 Q HN 0.645 nan 8.270 nan 0.000 0.431 346 I N 3.908 124.450 120.570 -0.047 0.000 2.680 346 I HA -0.070 4.100 4.170 -0.000 0.000 0.286 346 I C 1.262 177.271 176.117 -0.180 0.000 1.144 346 I CA 0.363 61.491 61.300 -0.286 0.000 1.370 346 I CB 0.473 38.291 38.000 -0.305 0.000 1.420 346 I HN 0.807 nan 8.210 nan 0.000 0.540 347 S N 4.189 119.798 115.700 -0.152 0.000 2.458 347 S HA 0.234 4.704 4.470 -0.000 0.000 0.223 347 S C 0.804 175.362 174.600 -0.071 0.000 1.019 347 S CA 0.310 58.468 58.200 -0.071 0.000 0.937 347 S CB 0.389 63.580 63.200 -0.015 0.000 0.788 347 S HN 0.774 nan 8.310 nan 0.000 0.511 348 G N -0.706 108.031 108.800 -0.106 0.000 2.547 348 G HA2 0.479 4.438 3.960 -0.000 0.000 0.291 348 G HA3 0.479 4.438 3.960 -0.000 0.000 0.291 348 G C -2.382 172.487 174.900 -0.052 0.000 1.471 348 G CA -0.841 44.222 45.100 -0.063 0.000 0.798 348 G HN 0.229 nan 8.290 nan 0.000 0.504 349 Y N 0.436 120.646 120.300 -0.149 0.000 2.391 349 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 349 Y C -0.806 175.004 175.900 -0.151 0.000 0.965 349 Y CA -1.031 56.966 58.100 -0.172 0.000 1.067 349 Y CB 1.778 40.143 38.460 -0.160 0.000 1.199 349 Y HN 0.456 nan 8.280 nan 0.000 0.450 350 L N 6.833 127.692 121.223 -0.606 0.000 2.301 350 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 350 L C -1.075 175.479 176.870 -0.528 0.000 1.022 350 L CA -0.636 53.951 54.840 -0.422 0.000 0.854 350 L CB 0.539 42.397 42.059 -0.335 0.000 1.226 350 L HN 0.615 nan 8.230 nan 0.000 0.429 351 D N 0.000 120.273 120.400 -0.212 0.000 6.856 351 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 351 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 351 D CB 0.000 40.892 40.800 0.153 0.000 0.688 351 D HN 0.000 nan 8.370 nan 0.000 0.683