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 2dg2_1_D DATA FIRST_RESID 26 DATA SEQUENCE AVKYLSQEEA QAVDQELFNE YQFSVDQLXE LAGLSCATAI AKAYPPTSXS DATA SEQUENCE KSPPTVLVIC GPGNNGGDGL VCARHLKLFG YQPTIYYPKR PNKPLFTGLV DATA SEQUENCE TQCQKXDIPF LGEXPPEPXX VDELYELVVD AIFGFSFKGD VREPFHSILS DATA SEQUENCE VLSGLTVPIA SIDIPSGWDV EKGNPSGIQP DLLISLTAPK KSATHFTGRY DATA SEQUENCE HYLGGRFVPP ALEKKYQLNL PSYPDTECVY RLQ 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.594 177.584 0.016 0.000 1.274 26 A CA 0.000 52.039 52.037 0.003 0.000 0.836 26 A CB 0.000 19.007 19.000 0.012 0.000 0.831 27 V N 2.910 122.842 119.914 0.030 0.000 2.715 27 V HA 0.366 4.486 4.120 -0.000 0.000 0.299 27 V C 0.800 176.985 176.094 0.153 0.000 1.054 27 V CA 0.189 62.503 62.300 0.024 0.000 1.077 27 V CB 1.088 32.870 31.823 -0.068 0.000 0.972 27 V HN 1.015 nan 8.190 nan 0.000 0.484 28 K N 5.162 125.621 120.400 0.099 0.000 2.180 28 K HA 0.204 4.524 4.320 -0.000 0.000 0.251 28 K C -1.333 175.424 176.600 0.262 0.000 1.014 28 K CA -0.100 56.289 56.287 0.169 0.000 0.913 28 K CB 0.467 33.017 32.500 0.083 0.000 1.008 28 K HN 0.724 nan 8.250 nan 0.000 0.490 29 Y N 3.020 123.319 120.300 -0.001 0.000 2.338 29 Y HA 0.253 4.803 4.550 -0.000 0.000 0.328 29 Y C -0.245 175.658 175.900 0.005 0.000 0.965 29 Y CA -1.172 56.932 58.100 0.006 0.000 1.208 29 Y CB 1.220 39.695 38.460 0.026 0.000 1.132 29 Y HN 0.303 nan 8.280 nan 0.000 0.469 30 L N 3.322 124.574 121.223 0.048 0.000 2.461 30 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 30 L C 0.849 177.758 176.870 0.065 0.000 1.197 30 L CA -0.167 54.684 54.840 0.019 0.000 0.836 30 L CB 0.699 42.703 42.059 -0.092 0.000 1.105 30 L HN 0.639 nan 8.230 nan 0.000 0.477 31 S N 1.501 117.245 115.700 0.074 0.000 2.624 31 S HA 0.021 4.491 4.470 -0.000 0.000 0.263 31 S C 0.712 175.367 174.600 0.091 0.000 1.287 31 S CA -0.311 57.945 58.200 0.094 0.000 0.990 31 S CB 1.283 64.540 63.200 0.094 0.000 0.950 31 S HN 0.741 nan 8.310 nan 0.000 0.561 32 Q N 0.234 120.112 119.800 0.129 0.000 2.224 32 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 32 Q C 1.897 177.999 176.000 0.170 0.000 0.970 32 Q CA 1.923 57.835 55.803 0.181 0.000 0.865 32 Q CB -0.232 28.620 28.738 0.191 0.000 0.922 32 Q HN 0.966 nan 8.270 nan 0.000 0.445 33 E N -0.114 120.161 120.200 0.125 0.000 2.076 33 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 33 E C 1.576 178.240 176.600 0.106 0.000 0.979 33 E CA 1.105 57.577 56.400 0.119 0.000 0.807 33 E CB -0.252 29.510 29.700 0.104 0.000 0.761 33 E HN 0.417 nan 8.360 nan 0.000 0.454 34 E N 1.527 121.775 120.200 0.081 0.000 2.033 34 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 34 E C 2.347 178.884 176.600 -0.104 0.000 1.011 34 E CA 1.244 57.664 56.400 0.033 0.000 0.815 34 E CB -0.411 29.309 29.700 0.034 0.000 0.755 34 E HN 0.417 nan 8.360 nan 0.000 0.451 35 A N 1.321 124.067 122.820 -0.124 0.000 1.958 35 A HA -0.330 3.990 4.320 -0.000 0.000 0.221 35 A C 2.122 179.653 177.584 -0.089 0.000 1.178 35 A CA 2.106 53.984 52.037 -0.266 0.000 0.642 35 A CB -0.629 18.111 19.000 -0.432 0.000 0.816 35 A HN 0.206 nan 8.150 nan 0.000 0.453 36 Q N -1.218 118.675 119.800 0.154 0.000 2.230 36 Q HA 0.128 4.468 4.340 -0.000 0.000 0.202 36 Q C 2.260 178.367 176.000 0.177 0.000 0.963 36 Q CA 1.117 57.088 55.803 0.280 0.000 0.866 36 Q CB -0.294 28.601 28.738 0.262 0.000 0.931 36 Q HN 0.712 nan 8.270 nan 0.000 0.452 37 A N -0.421 122.461 122.820 0.105 0.000 1.832 37 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 37 A C 2.166 179.801 177.584 0.085 0.000 1.204 37 A CA 1.247 53.364 52.037 0.134 0.000 0.606 37 A CB -0.956 18.172 19.000 0.214 0.000 0.849 37 A HN 0.198 nan 8.150 nan 0.000 0.445 38 V N 0.867 120.681 119.914 -0.166 0.000 2.250 38 V HA -0.393 3.727 4.120 -0.000 0.000 0.253 38 V C 2.240 178.322 176.094 -0.020 0.000 1.065 38 V CA 2.796 64.954 62.300 -0.237 0.000 1.039 38 V CB -1.127 30.426 31.823 -0.450 0.000 0.647 38 V HN 0.614 nan 8.190 nan 0.000 0.446 39 D N -1.243 119.194 120.400 0.062 0.000 2.097 39 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 39 D C 2.288 178.807 176.300 0.366 0.000 0.989 39 D CA 1.260 55.411 54.000 0.251 0.000 0.827 39 D CB -0.226 40.836 40.800 0.437 0.000 0.966 39 D HN 0.361 nan 8.370 nan 0.000 0.456 40 Q N 0.714 120.693 119.800 0.299 0.000 2.050 40 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 40 Q C 1.857 178.022 176.000 0.275 0.000 0.980 40 Q CA 1.311 57.294 55.803 0.301 0.000 0.840 40 Q CB -0.037 28.830 28.738 0.215 0.000 0.898 40 Q HN 0.430 nan 8.270 nan 0.000 0.424 41 E N 0.311 120.653 120.200 0.236 0.000 2.035 41 E HA -0.226 4.124 4.350 -0.000 0.000 0.204 41 E C 2.300 179.074 176.600 0.290 0.000 1.025 41 E CA 1.612 58.175 56.400 0.272 0.000 0.835 41 E CB -0.340 29.555 29.700 0.326 0.000 0.764 41 E HN 0.329 nan 8.360 nan 0.000 0.457 42 L N -0.235 121.080 121.223 0.155 0.000 2.103 42 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 42 L C 2.293 179.141 176.870 -0.037 0.000 1.080 42 L CA 1.327 56.180 54.840 0.022 0.000 0.764 42 L CB -0.378 41.459 42.059 -0.369 0.000 0.890 42 L HN 0.124 nan 8.230 nan 0.000 0.435 43 F N -1.188 118.891 119.950 0.216 0.000 2.754 43 F HA 0.021 4.548 4.527 -0.000 0.000 0.297 43 F C 1.745 177.619 175.800 0.124 0.000 1.122 43 F CA 0.479 58.575 58.000 0.160 0.000 1.400 43 F CB -0.231 38.838 39.000 0.114 0.000 1.117 43 F HN 0.117 nan 8.300 nan 0.000 0.587 44 N N -0.803 118.053 118.700 0.260 0.000 2.909 44 N HA 0.032 4.771 4.740 -0.000 0.000 0.243 44 N C 1.264 176.835 175.510 0.103 0.000 1.018 44 N CA 0.023 53.176 53.050 0.171 0.000 1.068 44 N CB 0.061 38.648 38.487 0.166 0.000 1.651 44 N HN -0.129 nan 8.380 nan 0.000 0.509 45 E N 0.716 120.979 120.200 0.106 0.000 1.987 45 E HA -0.180 4.170 4.350 -0.000 0.000 0.214 45 E C 1.179 177.749 176.600 -0.050 0.000 1.012 45 E CA 1.705 58.105 56.400 -0.000 0.000 0.881 45 E CB -0.305 29.385 29.700 -0.016 0.000 0.806 45 E HN 0.321 nan 8.360 nan 0.000 0.516 46 Y N 0.562 120.844 120.300 -0.030 0.000 2.446 46 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 46 Y C 0.751 176.456 175.900 -0.326 0.000 1.159 46 Y CA 1.069 59.065 58.100 -0.174 0.000 1.297 46 Y CB -0.054 38.332 38.460 -0.123 0.000 0.974 46 Y HN 0.092 nan 8.280 nan 0.000 0.557 47 Q N -1.668 118.121 119.800 -0.018 0.000 2.481 47 Q HA -0.232 4.108 4.340 -0.000 0.000 0.272 47 Q C -0.902 175.041 176.000 -0.094 0.000 1.157 47 Q CA 0.634 56.419 55.803 -0.031 0.000 0.935 47 Q CB -2.383 26.321 28.738 -0.057 0.000 1.338 47 Q HN 0.393 nan 8.270 nan 0.000 0.494 48 F N 0.886 120.829 119.950 -0.013 0.000 2.529 48 F HA 0.090 4.617 4.527 -0.000 0.000 0.365 48 F C 1.652 177.479 175.800 0.044 0.000 1.102 48 F CA 0.626 58.571 58.000 -0.092 0.000 1.271 48 F CB 0.511 39.313 39.000 -0.330 0.000 1.120 48 F HN 0.066 nan 8.300 nan 0.000 0.579 49 S N 1.883 117.742 115.700 0.266 0.000 2.645 49 S HA 0.329 4.799 4.470 -0.000 0.000 0.266 49 S C 0.834 175.656 174.600 0.369 0.000 1.258 49 S CA -0.837 57.531 58.200 0.280 0.000 0.990 49 S CB 1.319 64.602 63.200 0.139 0.000 0.967 49 S HN 0.366 nan 8.310 nan 0.000 0.556 50 V N 1.416 121.505 119.914 0.292 0.000 2.323 50 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 50 V C 2.178 178.319 176.094 0.078 0.000 1.041 50 V CA 2.190 64.620 62.300 0.215 0.000 1.025 50 V CB -1.330 30.457 31.823 -0.061 0.000 0.656 50 V HN 0.881 nan 8.190 nan 0.000 0.451 51 D N -0.143 120.265 120.400 0.012 0.000 2.170 51 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 51 D C 2.249 178.536 176.300 -0.021 0.000 1.004 51 D CA 1.735 55.719 54.000 -0.026 0.000 0.860 51 D CB -0.216 40.574 40.800 -0.018 0.000 0.931 51 D HN 0.515 nan 8.370 nan 0.000 0.448 52 Q N -0.512 119.285 119.800 -0.003 0.000 2.020 52 Q HA 0.038 4.378 4.340 -0.000 0.000 0.198 52 Q C 0.945 176.836 176.000 -0.180 0.000 0.974 52 Q CA 0.473 56.248 55.803 -0.047 0.000 0.829 52 Q CB 0.105 28.854 28.738 0.018 0.000 0.894 52 Q HN 0.279 nan 8.270 nan 0.000 0.433 56 L N 0.977 122.184 121.223 -0.026 0.000 2.093 56 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 56 L C 2.448 179.366 176.870 0.079 0.000 1.085 56 L CA 1.435 56.291 54.840 0.028 0.000 0.755 56 L CB -0.451 41.681 42.059 0.122 0.000 0.904 56 L HN 0.288 nan 8.230 nan 0.000 0.435 57 A N 0.575 123.480 122.820 0.142 0.000 1.858 57 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 57 A C 2.430 180.029 177.584 0.026 0.000 1.190 57 A CA 1.860 53.980 52.037 0.138 0.000 0.617 57 A CB -1.415 17.681 19.000 0.159 0.000 0.827 57 A HN 0.421 nan 8.150 nan 0.000 0.443 58 G N -0.275 108.525 108.800 0.000 0.000 2.440 58 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 58 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 58 G C 1.491 176.323 174.900 -0.113 0.000 1.154 58 G CA 1.320 46.400 45.100 -0.034 0.000 0.767 58 G HN 0.562 nan 8.290 nan 0.000 0.552 59 L N 0.715 121.801 121.223 -0.229 0.000 2.093 59 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 59 L C 2.771 179.540 176.870 -0.168 0.000 1.085 59 L CA 2.386 56.962 54.840 -0.441 0.000 0.755 59 L CB -0.708 41.049 42.059 -0.503 0.000 0.904 59 L HN 0.190 nan 8.230 nan 0.000 0.435 60 S N -1.614 114.026 115.700 -0.101 0.000 2.368 60 S HA -0.188 4.281 4.470 -0.000 0.000 0.224 60 S C 2.135 176.703 174.600 -0.053 0.000 1.029 60 S CA 1.316 59.482 58.200 -0.056 0.000 0.988 60 S CB -0.578 62.594 63.200 -0.047 0.000 0.838 60 S HN 0.709 nan 8.310 nan 0.000 0.462 61 C N 1.594 120.859 119.300 -0.059 0.000 2.413 61 C HA -0.024 4.436 4.460 -0.000 0.000 0.276 61 C C 3.044 177.987 174.990 -0.080 0.000 1.236 61 C CA 0.726 59.701 59.018 -0.072 0.000 1.735 61 C CB -1.664 26.036 27.740 -0.068 0.000 2.031 61 C HN 0.712 nan 8.230 nan 0.000 0.474 62 A N 0.000 122.784 122.820 -0.060 0.000 1.940 62 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 62 A C 2.171 179.864 177.584 0.180 0.000 1.176 62 A CA 2.560 54.592 52.037 -0.009 0.000 0.631 62 A CB -0.998 17.940 19.000 -0.102 0.000 0.814 62 A HN 0.604 nan 8.150 nan 0.000 0.446 63 T N -0.009 114.654 114.554 0.181 0.000 2.812 63 T HA 0.078 4.428 4.350 -0.000 0.000 0.264 63 T C 2.247 176.873 174.700 -0.122 0.000 1.042 63 T CA 1.336 63.498 62.100 0.104 0.000 1.140 63 T CB -0.387 68.510 68.868 0.049 0.000 0.870 63 T HN 0.584 nan 8.240 nan 0.000 0.445 64 A N 1.018 123.708 122.820 -0.218 0.000 1.933 64 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 64 A C 2.244 179.505 177.584 -0.539 0.000 1.175 64 A CA 1.151 52.849 52.037 -0.564 0.000 0.628 64 A CB -0.768 17.926 19.000 -0.509 0.000 0.814 64 A HN 0.505 nan 8.150 nan 0.000 0.444 65 I N -0.407 120.007 120.570 -0.261 0.000 2.252 65 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 65 I C 2.843 178.911 176.117 -0.081 0.000 1.102 65 I CA 1.130 62.345 61.300 -0.140 0.000 1.385 65 I CB -0.140 37.778 38.000 -0.136 0.000 1.064 65 I HN 0.342 nan 8.210 nan 0.000 0.414 66 A N 0.099 122.899 122.820 -0.033 0.000 2.014 66 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 66 A C 2.259 179.807 177.584 -0.060 0.000 1.163 66 A CA 1.089 53.184 52.037 0.097 0.000 0.652 66 A CB -0.267 18.816 19.000 0.138 0.000 0.808 66 A HN 0.281 nan 8.150 nan 0.000 0.449 67 K N -0.315 119.964 120.400 -0.202 0.000 2.062 67 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 67 K C 2.285 178.703 176.600 -0.304 0.000 1.051 67 K CA 1.053 57.209 56.287 -0.218 0.000 0.941 67 K CB -0.215 32.160 32.500 -0.209 0.000 0.719 67 K HN 0.402 nan 8.250 nan 0.000 0.440 68 A N 0.486 122.969 122.820 -0.562 0.000 1.930 68 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 68 A C 0.457 177.490 177.584 -0.919 0.000 1.176 68 A CA 0.954 52.399 52.037 -0.987 0.000 0.632 68 A CB -0.157 17.930 19.000 -1.522 0.000 0.819 68 A HN 0.310 nan 8.150 nan 0.000 0.445 69 Y N 0.303 120.523 120.300 -0.134 0.000 2.562 69 Y HA 0.317 4.867 4.550 -0.000 0.000 0.363 69 Y C -2.627 173.340 175.900 0.111 0.000 0.991 69 Y CA -2.832 55.276 58.100 0.014 0.000 1.121 69 Y CB 0.521 39.016 38.460 0.057 0.000 1.159 69 Y HN 0.152 nan 8.280 nan 0.000 0.651 70 P HA 0.121 nan 4.420 nan 0.000 0.271 70 P C -2.212 175.114 177.300 0.044 0.000 1.216 70 P CA -1.542 61.611 63.100 0.089 0.000 0.776 70 P CB 1.458 33.163 31.700 0.008 0.000 0.881 71 P HA -0.209 nan 4.420 nan 0.000 0.216 71 P C 1.658 178.905 177.300 -0.089 0.000 1.150 71 P CA 2.200 65.176 63.100 -0.208 0.000 0.843 71 P CB -0.537 30.951 31.700 -0.354 0.000 0.787 72 T N -3.271 111.249 114.554 -0.057 0.000 2.833 72 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 72 T C 1.215 175.914 174.700 -0.002 0.000 1.054 72 T CA 0.940 63.022 62.100 -0.029 0.000 1.135 72 T CB -1.090 67.764 68.868 -0.024 0.000 0.869 72 T HN 0.246 nan 8.240 nan 0.000 0.466 76 K N 1.582 121.983 120.400 0.003 0.000 2.202 76 K HA 0.634 4.954 4.320 -0.000 0.000 0.264 76 K C -0.687 175.904 176.600 -0.014 0.000 1.010 76 K CA 0.226 56.511 56.287 -0.005 0.000 0.940 76 K CB 1.293 33.793 32.500 -0.001 0.000 0.983 76 K HN 0.299 nan 8.250 nan 0.000 0.475 77 S N 2.560 118.249 115.700 -0.019 0.000 2.776 77 S HA 0.331 4.801 4.470 -0.000 0.000 0.284 77 S C -2.473 172.113 174.600 -0.023 0.000 1.160 77 S CA -1.371 56.810 58.200 -0.032 0.000 1.051 77 S CB 0.678 63.859 63.200 -0.032 0.000 1.037 77 S HN 0.444 nan 8.310 nan 0.000 0.485 78 P HA 0.439 nan 4.420 nan 0.000 0.272 78 P C -2.983 174.302 177.300 -0.026 0.000 1.223 78 P CA -1.327 61.746 63.100 -0.045 0.000 0.784 78 P CB -0.375 31.312 31.700 -0.022 0.000 0.923 79 P HA 0.165 nan 4.420 nan 0.000 0.278 79 P C -0.219 177.167 177.300 0.142 0.000 1.238 79 P CA -0.160 62.957 63.100 0.027 0.000 0.794 79 P CB 0.408 32.105 31.700 -0.004 0.000 0.955 80 T N -0.889 113.752 114.554 0.144 0.000 2.907 80 T HA 0.678 5.028 4.350 -0.000 0.000 0.284 80 T C -0.396 174.425 174.700 0.202 0.000 1.004 80 T CA -0.674 61.535 62.100 0.183 0.000 1.063 80 T CB 0.638 69.605 68.868 0.165 0.000 0.992 80 T HN 0.144 nan 8.240 nan 0.000 0.483 81 V N 2.684 122.699 119.914 0.169 0.000 2.817 81 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 81 V C -1.129 174.887 176.094 -0.131 0.000 1.151 81 V CA -0.970 61.341 62.300 0.019 0.000 0.929 81 V CB 1.809 33.596 31.823 -0.059 0.000 1.030 81 V HN 0.997 nan 8.190 nan 0.000 0.427 82 L N 6.025 127.072 121.223 -0.293 0.000 2.287 82 L HA 0.791 5.131 4.340 -0.000 0.000 0.287 82 L C -0.685 175.999 176.870 -0.311 0.000 1.022 82 L CA 0.012 54.534 54.840 -0.529 0.000 0.814 82 L CB 1.642 43.180 42.059 -0.868 0.000 1.217 82 L HN 0.469 nan 8.230 nan 0.000 0.420 83 V N 7.077 126.827 119.914 -0.273 0.000 2.357 83 V HA 0.437 4.557 4.120 -0.000 0.000 0.284 83 V C 0.092 176.078 176.094 -0.179 0.000 1.018 83 V CA -0.384 61.787 62.300 -0.216 0.000 0.841 83 V CB 1.356 33.042 31.823 -0.228 0.000 0.991 83 V HN 0.606 nan 8.190 nan 0.000 0.437 84 I N 4.562 125.052 120.570 -0.134 0.000 2.307 84 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 84 I C -0.257 175.789 176.117 -0.118 0.000 1.021 84 I CA -0.042 61.222 61.300 -0.059 0.000 1.224 84 I CB 1.006 39.004 38.000 -0.004 0.000 1.376 84 I HN 0.537 nan 8.210 nan 0.000 0.470 85 C N 5.383 124.611 119.300 -0.119 0.000 2.295 85 C HA 0.628 5.088 4.460 -0.000 0.000 0.331 85 C C 1.244 176.196 174.990 -0.062 0.000 1.280 85 C CA -0.627 58.282 59.018 -0.182 0.000 1.746 85 C CB 0.322 27.804 27.740 -0.430 0.000 2.328 85 C HN 0.929 nan 8.230 nan 0.000 0.521 86 G N 3.376 112.040 108.800 -0.226 0.000 2.516 86 G HA2 0.394 4.354 3.960 -0.000 0.000 0.276 86 G HA3 0.394 4.354 3.960 -0.000 0.000 0.276 86 G C -1.369 173.500 174.900 -0.052 0.000 1.390 86 G CA -0.348 44.527 45.100 -0.375 0.000 1.050 86 G HN 0.522 nan 8.290 nan 0.000 0.519 87 P HA 0.184 nan 4.420 nan 0.000 0.257 87 P C 0.873 178.123 177.300 -0.083 0.000 1.241 87 P CA 0.724 63.829 63.100 0.009 0.000 0.816 87 P CB 0.867 32.633 31.700 0.110 0.000 1.150 88 G N 0.165 108.939 108.800 -0.044 0.000 3.194 88 G HA2 0.146 4.106 3.960 -0.000 0.000 0.160 88 G HA3 0.146 4.106 3.960 -0.000 0.000 0.160 88 G C 0.814 175.786 174.900 0.121 0.000 1.267 88 G CA -0.128 44.975 45.100 0.005 0.000 0.962 88 G HN -0.095 nan 8.290 nan 0.000 0.612 89 N N 0.471 119.280 118.700 0.182 0.000 2.216 89 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 89 N C 1.878 177.474 175.510 0.143 0.000 1.017 89 N CA 0.559 53.745 53.050 0.227 0.000 0.861 89 N CB -0.347 38.237 38.487 0.162 0.000 0.986 89 N HN 0.460 nan 8.380 nan 0.000 0.428 90 N N 0.908 119.649 118.700 0.068 0.000 2.149 90 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 90 N C 1.727 177.214 175.510 -0.038 0.000 1.019 90 N CA 1.327 54.381 53.050 0.006 0.000 0.857 90 N CB -0.138 38.321 38.487 -0.047 0.000 0.997 90 N HN 0.235 nan 8.380 nan 0.000 0.426 91 G N -0.000 108.774 108.800 -0.043 0.000 2.418 91 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 91 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 91 G C 1.508 176.367 174.900 -0.068 0.000 1.158 91 G CA 1.089 46.127 45.100 -0.102 0.000 0.771 91 G HN 0.449 nan 8.290 nan 0.000 0.545 92 G N 0.910 109.798 108.800 0.146 0.000 2.421 92 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 92 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 92 G C 1.456 176.358 174.900 0.004 0.000 1.171 92 G CA 1.300 46.486 45.100 0.143 0.000 0.775 92 G HN 0.327 nan 8.290 nan 0.000 0.543 93 D N 0.785 121.194 120.400 0.015 0.000 2.133 93 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 93 D C 2.619 178.886 176.300 -0.055 0.000 0.997 93 D CA 1.391 55.386 54.000 -0.009 0.000 0.840 93 D CB -0.826 39.981 40.800 0.012 0.000 0.947 93 D HN 0.327 nan 8.370 nan 0.000 0.452 94 G N 0.705 109.449 108.800 -0.094 0.000 2.418 94 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 94 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 94 G C 1.817 176.619 174.900 -0.162 0.000 1.158 94 G CA 0.404 45.418 45.100 -0.144 0.000 0.771 94 G HN 0.263 nan 8.290 nan 0.000 0.545 95 L N 0.223 121.342 121.223 -0.174 0.000 2.046 95 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 95 L C 2.991 179.807 176.870 -0.091 0.000 1.077 95 L CA 0.502 55.254 54.840 -0.146 0.000 0.747 95 L CB -0.613 41.380 42.059 -0.110 0.000 0.896 95 L HN 0.088 nan 8.230 nan 0.000 0.432 96 V N -0.799 119.082 119.914 -0.054 0.000 2.261 96 V HA -0.364 3.756 4.120 -0.000 0.000 0.246 96 V C 2.687 178.804 176.094 0.038 0.000 1.047 96 V CA 1.931 64.235 62.300 0.007 0.000 1.015 96 V CB -0.558 31.286 31.823 0.035 0.000 0.642 96 V HN 0.674 nan 8.190 nan 0.000 0.446 97 C N 0.488 119.773 119.300 -0.024 0.000 2.385 97 C HA -0.245 4.215 4.460 -0.000 0.000 0.275 97 C C 3.089 178.016 174.990 -0.105 0.000 1.207 97 C CA 1.277 60.258 59.018 -0.063 0.000 1.760 97 C CB -1.299 26.383 27.740 -0.098 0.000 2.051 97 C HN 0.603 nan 8.230 nan 0.000 0.467 98 A N 0.705 123.444 122.820 -0.134 0.000 1.877 98 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 98 A C 2.295 179.788 177.584 -0.153 0.000 1.186 98 A CA 2.029 53.969 52.037 -0.162 0.000 0.620 98 A CB -0.863 18.018 19.000 -0.198 0.000 0.822 98 A HN 0.805 nan 8.150 nan 0.000 0.443 99 R N -1.285 119.121 120.500 -0.157 0.000 2.083 99 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 99 R C 2.053 178.161 176.300 -0.321 0.000 1.137 99 R CA 1.922 57.894 56.100 -0.214 0.000 0.951 99 R CB -0.633 29.535 30.300 -0.221 0.000 0.851 99 R HN 0.666 nan 8.270 nan 0.000 0.434 100 H N 0.448 119.348 119.070 -0.284 0.000 2.423 100 H HA -0.058 4.498 4.556 0.000 0.000 0.297 100 H C 2.223 177.154 175.328 -0.660 0.000 1.075 100 H CA 1.584 57.318 56.048 -0.524 0.000 1.342 100 H CB 0.016 29.428 29.762 -0.583 0.000 1.395 100 H HN 0.268 nan 8.280 nan 0.000 0.530 101 L N 0.647 121.702 121.223 -0.280 0.000 2.046 101 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 101 L C 2.715 179.612 176.870 0.045 0.000 1.077 101 L CA 1.257 56.009 54.840 -0.147 0.000 0.747 101 L CB -0.277 41.663 42.059 -0.199 0.000 0.896 101 L HN 0.149 nan 8.230 nan 0.000 0.432 102 K N 0.641 121.024 120.400 -0.028 0.000 2.020 102 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 102 K C 2.028 178.652 176.600 0.040 0.000 1.050 102 K CA 1.577 57.876 56.287 0.021 0.000 0.929 102 K CB -0.201 32.281 32.500 -0.030 0.000 0.714 102 K HN 0.190 nan 8.250 nan 0.000 0.443 103 L N 0.051 121.247 121.223 -0.046 0.000 2.265 103 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 103 L C 1.416 178.419 176.870 0.222 0.000 1.117 103 L CA 0.375 55.229 54.840 0.024 0.000 0.782 103 L CB -0.235 41.793 42.059 -0.052 0.000 0.914 103 L HN 0.157 nan 8.230 nan 0.000 0.441 104 F N 0.210 120.240 119.950 0.132 0.000 2.773 104 F HA 0.263 4.790 4.527 0.000 0.000 0.304 104 F C 1.751 177.614 175.800 0.105 0.000 1.129 104 F CA 0.052 58.142 58.000 0.150 0.000 1.378 104 F CB -0.862 38.280 39.000 0.236 0.000 1.095 104 F HN 0.158 nan 8.300 nan 0.000 0.565 105 G N -0.589 108.353 108.800 0.235 0.000 2.140 105 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.211 105 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.211 105 G C -0.215 174.647 174.900 -0.063 0.000 1.013 105 G CA -0.493 44.639 45.100 0.054 0.000 0.705 105 G HN 0.343 nan 8.290 nan 0.000 0.508 106 Y N -0.798 119.545 120.300 0.071 0.000 2.534 106 Y HA 0.649 5.199 4.550 -0.000 0.000 0.329 106 Y C 0.801 176.716 175.900 0.025 0.000 1.154 106 Y CA -0.678 57.451 58.100 0.048 0.000 1.192 106 Y CB 1.550 40.038 38.460 0.046 0.000 1.275 106 Y HN 0.098 nan 8.280 nan 0.000 0.491 107 Q N 4.511 124.432 119.800 0.202 0.000 2.626 107 Q HA 0.339 4.679 4.340 -0.000 0.000 0.239 107 Q C -2.772 173.293 176.000 0.109 0.000 1.101 107 Q CA -2.248 53.627 55.803 0.119 0.000 0.918 107 Q CB 0.689 29.480 28.738 0.088 0.000 1.151 107 Q HN 0.293 nan 8.270 nan 0.000 0.531 108 P HA 0.299 nan 4.420 nan 0.000 0.278 108 P C -0.897 176.378 177.300 -0.042 0.000 1.258 108 P CA -0.277 62.813 63.100 -0.016 0.000 0.811 108 P CB 1.756 33.409 31.700 -0.078 0.000 1.063 109 T N 1.091 115.576 114.554 -0.116 0.000 2.933 109 T HA 0.588 4.938 4.350 -0.000 0.000 0.305 109 T C -0.184 174.352 174.700 -0.274 0.000 1.092 109 T CA -0.297 61.715 62.100 -0.148 0.000 1.008 109 T CB 0.830 69.649 68.868 -0.081 0.000 1.102 109 T HN 0.215 nan 8.240 nan 0.000 0.469 110 I N 2.090 122.453 120.570 -0.345 0.000 2.646 110 I HA 0.542 4.712 4.170 -0.000 0.000 0.299 110 I C -1.476 174.544 176.117 -0.161 0.000 1.036 110 I CA -1.125 59.927 61.300 -0.413 0.000 1.074 110 I CB 2.052 39.498 38.000 -0.925 0.000 1.258 110 I HN 0.589 nan 8.210 nan 0.000 0.430 111 Y N 5.993 126.187 120.300 -0.177 0.000 2.329 111 Y HA 0.421 4.971 4.550 -0.000 0.000 0.328 111 Y C -1.715 174.266 175.900 0.134 0.000 0.992 111 Y CA -1.000 57.097 58.100 -0.004 0.000 1.151 111 Y CB 1.023 39.461 38.460 -0.036 0.000 1.150 111 Y HN 0.426 nan 8.280 nan 0.000 0.450 112 Y N 10.484 130.550 120.300 -0.390 0.000 2.662 112 Y HA 0.429 4.979 4.550 -0.000 0.000 0.358 112 Y C -2.162 173.523 175.900 -0.357 0.000 1.041 112 Y CA -3.358 54.609 58.100 -0.223 0.000 1.184 112 Y CB 0.867 39.421 38.460 0.156 0.000 1.114 112 Y HN 0.468 nan 8.280 nan 0.000 0.650 113 P HA -0.068 nan 4.420 nan 0.000 0.216 113 P C -0.267 176.857 177.300 -0.293 0.000 1.153 113 P CA 1.148 63.970 63.100 -0.462 0.000 0.844 113 P CB 0.645 32.065 31.700 -0.468 0.000 0.787 114 K N 1.160 121.430 120.400 -0.218 0.000 2.464 114 K HA 0.312 4.632 4.320 -0.000 0.000 0.252 114 K C -0.021 176.331 176.600 -0.413 0.000 1.000 114 K CA -0.247 55.920 56.287 -0.201 0.000 0.951 114 K CB 1.589 34.111 32.500 0.036 0.000 1.183 114 K HN 0.186 nan 8.250 nan 0.000 0.445 115 R N 2.903 123.057 120.500 -0.576 0.000 2.246 115 R HA 0.349 4.689 4.340 -0.000 0.000 0.332 115 R C -2.265 173.823 176.300 -0.354 0.000 0.974 115 R CA -1.872 53.783 56.100 -0.742 0.000 0.837 115 R CB 0.484 30.307 30.300 -0.795 0.000 1.145 115 R HN 0.200 nan 8.270 nan 0.000 0.467 116 P HA -0.020 nan 4.420 nan 0.000 0.268 116 P C -0.572 176.682 177.300 -0.077 0.000 1.205 116 P CA -0.235 62.725 63.100 -0.234 0.000 0.771 116 P CB 0.506 31.956 31.700 -0.417 0.000 0.858 117 N N 2.572 121.252 118.700 -0.033 0.000 2.968 117 N HA 0.092 4.832 4.740 -0.000 0.000 0.271 117 N C -0.761 174.790 175.510 0.069 0.000 1.174 117 N CA -0.234 52.826 53.050 0.016 0.000 1.096 117 N CB -0.319 38.163 38.487 -0.010 0.000 1.403 117 N HN 0.202 nan 8.380 nan 0.000 0.522 118 K N 1.957 122.452 120.400 0.157 0.000 2.469 118 K HA 0.316 4.636 4.320 -0.000 0.000 0.254 118 K C -2.026 174.673 176.600 0.166 0.000 0.939 118 K CA -1.887 54.506 56.287 0.177 0.000 0.812 118 K CB 2.372 35.034 32.500 0.270 0.000 1.301 118 K HN 0.097 nan 8.250 nan 0.000 0.433 119 P HA -0.157 nan 4.420 nan 0.000 0.221 119 P C 1.335 178.639 177.300 0.007 0.000 1.150 119 P CA 0.609 63.735 63.100 0.044 0.000 0.800 119 P CB 0.265 31.976 31.700 0.018 0.000 0.787 120 L N 0.075 121.266 121.223 -0.053 0.000 1.978 120 L HA -0.188 4.152 4.340 -0.000 0.000 0.218 120 L C 2.323 179.041 176.870 -0.253 0.000 1.075 120 L CA 2.117 56.815 54.840 -0.238 0.000 0.767 120 L CB -1.802 39.968 42.059 -0.482 0.000 0.890 120 L HN -0.190 nan 8.230 nan 0.000 0.434 121 F N -0.290 119.694 119.950 0.057 0.000 2.206 121 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 121 F C 2.708 178.567 175.800 0.098 0.000 1.090 121 F CA 1.541 59.606 58.000 0.108 0.000 1.323 121 F CB -1.507 37.590 39.000 0.162 0.000 1.028 121 F HN 0.323 nan 8.300 nan 0.000 0.492 122 T N -1.842 112.831 114.554 0.199 0.000 2.951 122 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 122 T C 2.278 177.010 174.700 0.054 0.000 1.073 122 T CA 1.206 63.367 62.100 0.103 0.000 1.134 122 T CB -0.891 68.011 68.868 0.057 0.000 0.884 122 T HN 0.264 nan 8.240 nan 0.000 0.479 123 G N 1.710 110.531 108.800 0.035 0.000 2.414 123 G HA2 0.006 3.966 3.960 -0.000 0.000 0.215 123 G HA3 0.006 3.966 3.960 -0.000 0.000 0.215 123 G C 1.521 176.431 174.900 0.017 0.000 1.188 123 G CA 0.708 45.813 45.100 0.008 0.000 0.783 123 G HN 0.519 nan 8.290 nan 0.000 0.537 124 L N 0.306 121.541 121.223 0.021 0.000 2.021 124 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 124 L C 3.016 179.953 176.870 0.111 0.000 1.074 124 L CA 0.887 55.753 54.840 0.043 0.000 0.760 124 L CB -0.692 41.385 42.059 0.029 0.000 0.889 124 L HN 0.096 nan 8.230 nan 0.000 0.433 125 V N -0.610 119.387 119.914 0.139 0.000 2.343 125 V HA -0.291 3.828 4.120 -0.000 0.000 0.247 125 V C 2.540 178.646 176.094 0.020 0.000 1.051 125 V CA 2.404 64.756 62.300 0.086 0.000 1.036 125 V CB -0.852 30.924 31.823 -0.079 0.000 0.654 125 V HN 0.525 nan 8.190 nan 0.000 0.451 126 T N -0.546 114.011 114.554 0.005 0.000 2.746 126 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 126 T C 1.907 176.623 174.700 0.026 0.000 1.039 126 T CA 1.634 63.733 62.100 -0.002 0.000 1.142 126 T CB -0.276 68.588 68.868 -0.006 0.000 0.866 126 T HN 0.550 nan 8.240 nan 0.000 0.444 127 Q N 0.128 119.946 119.800 0.030 0.000 2.061 127 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 127 Q C 2.738 178.761 176.000 0.037 0.000 0.984 127 Q CA 1.677 57.489 55.803 0.015 0.000 0.846 127 Q CB -0.562 28.170 28.738 -0.010 0.000 0.902 127 Q HN 0.528 nan 8.270 nan 0.000 0.421 128 C N 0.582 119.942 119.300 0.100 0.000 2.453 128 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 128 C C 2.572 177.675 174.990 0.189 0.000 1.262 128 C CA 0.665 59.771 59.018 0.148 0.000 1.718 128 C CB -0.900 27.007 27.740 0.278 0.000 2.031 128 C HN 0.539 nan 8.230 nan 0.000 0.480 129 Q N 0.681 120.614 119.800 0.222 0.000 2.062 129 Q HA -0.147 4.193 4.340 -0.000 0.000 0.209 129 Q C 1.303 177.355 176.000 0.087 0.000 0.996 129 Q CA 1.296 57.191 55.803 0.154 0.000 0.859 129 Q CB -0.088 28.681 28.738 0.052 0.000 0.920 129 Q HN 0.564 nan 8.270 nan 0.000 0.415 133 I N 2.940 123.552 120.570 0.069 0.000 2.312 133 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 133 I C -2.236 173.937 176.117 0.093 0.000 1.008 133 I CA -1.640 59.682 61.300 0.036 0.000 1.226 133 I CB 1.670 39.656 38.000 -0.024 0.000 1.371 133 I HN -0.296 nan 8.210 nan 0.000 0.468 134 P HA 0.252 nan 4.420 nan 0.000 0.285 134 P C -1.044 176.306 177.300 0.083 0.000 1.259 134 P CA -0.209 62.973 63.100 0.137 0.000 0.794 134 P CB 0.579 32.340 31.700 0.103 0.000 0.940 135 F N 2.035 122.029 119.950 0.072 0.000 2.410 135 F HA 0.316 4.843 4.527 0.000 0.000 0.349 135 F C 0.923 176.801 175.800 0.130 0.000 1.117 135 F CA -0.847 57.215 58.000 0.103 0.000 1.104 135 F CB 0.861 39.922 39.000 0.102 0.000 1.122 135 F HN -0.003 nan 8.300 nan 0.000 0.483 136 L N 2.883 124.287 121.223 0.302 0.000 2.371 136 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 136 L C 1.548 178.614 176.870 0.326 0.000 1.124 136 L CA -0.114 54.876 54.840 0.250 0.000 0.816 136 L CB 0.854 42.998 42.059 0.142 0.000 1.129 136 L HN 0.878 nan 8.230 nan 0.000 0.448 137 G N 1.718 110.639 108.800 0.201 0.000 2.408 137 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.217 137 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.217 137 G C 0.451 175.478 174.900 0.212 0.000 1.150 137 G CA 0.507 45.717 45.100 0.184 0.000 0.776 137 G HN 0.770 nan 8.290 nan 0.000 0.542 141 P HA 0.057 nan 4.420 nan 0.000 0.231 141 P C -0.168 177.121 177.300 -0.019 0.000 1.168 141 P CA 1.011 64.091 63.100 -0.034 0.000 0.779 141 P CB 0.838 32.523 31.700 -0.026 0.000 0.844 142 E N 0.611 120.803 120.200 -0.014 0.000 2.199 142 E HA 0.393 4.743 4.350 -0.000 0.000 0.269 142 E C -2.281 174.319 176.600 -0.001 0.000 0.899 142 E CA -2.470 53.927 56.400 -0.006 0.000 0.772 142 E CB 0.826 30.522 29.700 -0.006 0.000 1.155 142 E HN 0.032 nan 8.360 nan 0.000 0.408 147 D N 1.259 121.675 120.400 0.028 0.000 2.182 147 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 147 D C 1.940 178.221 176.300 -0.033 0.000 0.986 147 D CA 1.633 55.638 54.000 0.009 0.000 0.847 147 D CB 0.144 40.945 40.800 0.002 0.000 0.942 147 D HN 0.589 nan 8.370 nan 0.000 0.467 148 E N -0.131 120.026 120.200 -0.071 0.000 2.170 148 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 148 E C 2.369 178.860 176.600 -0.181 0.000 0.981 148 E CA 0.148 56.488 56.400 -0.099 0.000 0.830 148 E CB 0.165 29.812 29.700 -0.089 0.000 0.775 148 E HN 0.339 nan 8.360 nan 0.000 0.470 149 L N -0.353 120.673 121.223 -0.329 0.000 2.209 149 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 149 L C 0.157 176.625 176.870 -0.670 0.000 1.094 149 L CA 0.669 55.109 54.840 -0.666 0.000 0.790 149 L CB 0.101 41.431 42.059 -1.215 0.000 0.932 149 L HN 0.020 nan 8.230 nan 0.000 0.447 150 Y N -1.139 119.147 120.300 -0.022 0.000 2.346 150 Y HA 0.221 4.771 4.550 -0.000 0.000 0.332 150 Y C 0.775 176.656 175.900 -0.030 0.000 0.985 150 Y CA -1.268 56.817 58.100 -0.025 0.000 1.112 150 Y CB 1.077 39.516 38.460 -0.036 0.000 1.170 150 Y HN -0.096 nan 8.280 nan 0.000 0.447 151 E N 1.883 122.152 120.200 0.115 0.000 2.358 151 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 151 E C -0.532 176.058 176.600 -0.017 0.000 1.010 151 E CA 0.578 57.004 56.400 0.042 0.000 0.856 151 E CB 0.543 30.270 29.700 0.046 0.000 0.795 151 E HN 0.365 nan 8.360 nan 0.000 0.504 152 L N -0.111 121.102 121.223 -0.017 0.000 2.505 152 L HA 0.341 4.681 4.340 -0.000 0.000 0.259 152 L C -1.624 175.192 176.870 -0.090 0.000 0.952 152 L CA -0.858 53.904 54.840 -0.130 0.000 0.840 152 L CB 2.292 44.221 42.059 -0.218 0.000 1.358 152 L HN -0.343 nan 8.230 nan 0.000 0.409 153 V N 4.630 124.478 119.914 -0.109 0.000 2.540 153 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 153 V C -0.627 175.397 176.094 -0.118 0.000 1.035 153 V CA -0.738 61.495 62.300 -0.111 0.000 0.873 153 V CB 2.016 33.794 31.823 -0.074 0.000 0.992 153 V HN 0.526 nan 8.190 nan 0.000 0.428 154 V N 3.346 123.178 119.914 -0.137 0.000 2.370 154 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 154 V C -0.249 175.769 176.094 -0.127 0.000 1.029 154 V CA -0.433 61.790 62.300 -0.129 0.000 0.870 154 V CB 1.756 33.490 31.823 -0.148 0.000 0.984 154 V HN 1.000 nan 8.190 nan 0.000 0.451 155 D N 4.763 125.092 120.400 -0.119 0.000 2.456 155 D HA 0.457 5.097 4.640 -0.000 0.000 0.219 155 D C 0.400 176.603 176.300 -0.162 0.000 1.126 155 D CA -0.251 53.665 54.000 -0.140 0.000 0.890 155 D CB 1.211 41.932 40.800 -0.131 0.000 1.025 155 D HN 0.597 nan 8.370 nan 0.000 0.511 156 A N 4.292 127.002 122.820 -0.183 0.000 2.827 156 A HA 0.310 4.630 4.320 -0.000 0.000 0.300 156 A C 1.248 178.663 177.584 -0.282 0.000 1.237 156 A CA -0.429 51.494 52.037 -0.191 0.000 0.964 156 A CB -0.511 18.389 19.000 -0.168 0.000 1.143 156 A HN 0.661 nan 8.150 nan 0.000 0.554 157 I N -1.080 119.248 120.570 -0.403 0.000 2.272 157 I HA 0.087 4.257 4.170 -0.000 0.000 0.235 157 I C -0.006 175.534 176.117 -0.961 0.000 1.071 157 I CA 0.995 61.827 61.300 -0.779 0.000 1.374 157 I CB -0.007 37.412 38.000 -0.968 0.000 1.121 157 I HN 0.316 nan 8.210 nan 0.000 0.420 158 F N 0.352 120.041 119.950 -0.435 0.000 2.520 158 F HA 0.589 5.116 4.527 -0.000 0.000 0.322 158 F C 0.672 176.331 175.800 -0.235 0.000 1.103 158 F CA -1.332 56.361 58.000 -0.511 0.000 0.926 158 F CB 0.973 39.641 39.000 -0.553 0.000 1.154 158 F HN -0.124 nan 8.300 nan 0.000 0.453 159 G N 1.314 110.144 108.800 0.050 0.000 2.531 159 G HA2 0.313 4.273 3.960 -0.000 0.000 0.281 159 G HA3 0.313 4.273 3.960 -0.000 0.000 0.281 159 G C 0.609 175.609 174.900 0.167 0.000 1.382 159 G CA -0.527 44.644 45.100 0.118 0.000 1.045 159 G HN 0.581 nan 8.290 nan 0.000 0.533 160 F N 0.172 120.198 119.950 0.126 0.000 2.126 160 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 160 F C 2.338 178.230 175.800 0.152 0.000 1.096 160 F CA 1.315 59.392 58.000 0.127 0.000 1.255 160 F CB -1.015 38.041 39.000 0.093 0.000 0.997 160 F HN 0.257 nan 8.300 nan 0.000 0.479 161 S N -0.727 114.602 115.700 -0.619 0.000 2.906 161 S HA 0.157 4.627 4.470 -0.000 0.000 0.234 161 S C -0.095 174.439 174.600 -0.110 0.000 0.973 161 S CA -0.585 57.388 58.200 -0.378 0.000 1.036 161 S CB -1.853 60.986 63.200 -0.601 0.000 0.798 161 S HN 0.272 nan 8.310 nan 0.000 0.498 162 F N 0.863 120.712 119.950 -0.168 0.000 2.470 162 F HA 0.554 5.081 4.527 -0.000 0.000 0.329 162 F C 1.287 177.011 175.800 -0.126 0.000 1.072 162 F CA -0.721 57.168 58.000 -0.185 0.000 0.989 162 F CB 1.842 40.661 39.000 -0.302 0.000 1.193 162 F HN -0.016 nan 8.300 nan 0.000 0.481 163 K N 0.808 121.154 120.400 -0.089 0.000 2.588 163 K HA 0.245 4.565 4.320 -0.000 0.000 0.216 163 K C 0.678 177.253 176.600 -0.042 0.000 1.382 163 K CA 0.148 56.401 56.287 -0.056 0.000 1.008 163 K CB 1.439 33.885 32.500 -0.090 0.000 1.138 163 K HN 0.868 nan 8.250 nan 0.000 0.619 164 G N 1.035 109.806 108.800 -0.048 0.000 2.443 164 G HA2 0.034 3.994 3.960 -0.000 0.000 0.188 164 G HA3 0.034 3.994 3.960 -0.000 0.000 0.188 164 G C -0.575 174.269 174.900 -0.094 0.000 1.654 164 G CA 0.040 45.106 45.100 -0.056 0.000 0.685 164 G HN 0.230 nan 8.290 nan 0.000 0.694 165 D N 0.068 120.454 120.400 -0.023 0.000 2.350 165 D HA 0.397 5.037 4.640 -0.000 0.000 0.238 165 D C -0.191 176.149 176.300 0.068 0.000 0.989 165 D CA -0.858 53.152 54.000 0.016 0.000 0.921 165 D CB 1.812 42.625 40.800 0.021 0.000 1.297 165 D HN 0.134 nan 8.370 nan 0.000 0.490 166 V N 1.970 121.954 119.914 0.117 0.000 2.359 166 V HA 0.100 4.220 4.120 -0.000 0.000 0.248 166 V C 1.132 177.393 176.094 0.279 0.000 1.091 166 V CA -0.025 62.424 62.300 0.249 0.000 1.103 166 V CB -1.430 30.609 31.823 0.361 0.000 1.176 166 V HN 0.312 nan 8.190 nan 0.000 0.488 167 R N 2.747 123.425 120.500 0.295 0.000 2.615 167 R HA 0.265 4.605 4.340 -0.000 0.000 0.270 167 R C 0.465 176.917 176.300 0.253 0.000 1.081 167 R CA -0.687 55.552 56.100 0.231 0.000 1.154 167 R CB 0.734 31.157 30.300 0.206 0.000 1.063 167 R HN 0.562 nan 8.270 nan 0.000 0.519 168 E N 2.453 122.728 120.200 0.125 0.000 2.425 168 E HA -0.015 4.335 4.350 -0.000 0.000 0.258 168 E C -1.544 174.968 176.600 -0.146 0.000 1.151 168 E CA -1.175 55.245 56.400 0.033 0.000 0.958 168 E CB 0.291 30.001 29.700 0.018 0.000 0.968 168 E HN 0.435 nan 8.360 nan 0.000 0.451 169 P HA 0.036 nan 4.420 nan 0.000 0.249 169 P C 0.556 177.681 177.300 -0.292 0.000 1.241 169 P CA 0.469 63.381 63.100 -0.312 0.000 0.781 169 P CB -0.037 31.483 31.700 -0.300 0.000 1.088 170 F N -0.849 119.186 119.950 0.142 0.000 2.416 170 F HA 0.005 4.532 4.527 -0.000 0.000 0.296 170 F C 2.615 178.500 175.800 0.141 0.000 1.099 170 F CA 0.704 58.770 58.000 0.109 0.000 1.427 170 F CB -1.354 37.717 39.000 0.118 0.000 1.079 170 F HN 0.091 nan 8.300 nan 0.000 0.536 171 H N -0.164 119.050 119.070 0.241 0.000 2.321 171 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 171 H C 2.528 177.931 175.328 0.125 0.000 1.087 171 H CA 2.131 58.288 56.048 0.182 0.000 1.319 171 H CB -0.228 29.615 29.762 0.135 0.000 1.379 171 H HN 0.141 nan 8.280 nan 0.000 0.501 172 S N -0.594 115.151 115.700 0.075 0.000 2.368 172 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 172 S C 2.280 176.871 174.600 -0.015 0.000 1.029 172 S CA 1.168 59.376 58.200 0.012 0.000 0.988 172 S CB -0.482 62.760 63.200 0.070 0.000 0.838 172 S HN 0.503 nan 8.310 nan 0.000 0.462 173 I N 1.257 121.848 120.570 0.036 0.000 2.127 173 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 173 I C 2.375 178.508 176.117 0.026 0.000 1.075 173 I CA 1.405 62.737 61.300 0.054 0.000 1.334 173 I CB -0.339 37.747 38.000 0.143 0.000 1.040 173 I HN 0.325 nan 8.210 nan 0.000 0.405 174 L N -0.102 121.137 121.223 0.026 0.000 2.131 174 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 174 L C 2.737 179.587 176.870 -0.033 0.000 1.092 174 L CA 1.451 56.297 54.840 0.009 0.000 0.759 174 L CB -0.524 41.564 42.059 0.048 0.000 0.903 174 L HN 0.344 nan 8.230 nan 0.000 0.435 175 S N -0.358 115.278 115.700 -0.107 0.000 2.368 175 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 175 S C 1.981 176.559 174.600 -0.036 0.000 1.029 175 S CA 1.286 59.422 58.200 -0.105 0.000 0.988 175 S CB -0.248 62.840 63.200 -0.187 0.000 0.838 175 S HN 0.168 nan 8.310 nan 0.000 0.462 176 V N 1.854 121.753 119.914 -0.025 0.000 2.255 176 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 176 V C 2.599 178.694 176.094 0.002 0.000 1.051 176 V CA 1.819 64.115 62.300 -0.008 0.000 1.018 176 V CB -0.927 30.890 31.823 -0.010 0.000 0.641 176 V HN 0.401 nan 8.190 nan 0.000 0.445 177 L N 1.152 122.377 121.223 0.004 0.000 2.081 177 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 177 L C 2.675 179.561 176.870 0.025 0.000 1.080 177 L CA 2.410 57.258 54.840 0.012 0.000 0.754 177 L CB -0.969 41.096 42.059 0.010 0.000 0.893 177 L HN 0.598 nan 8.230 nan 0.000 0.433 178 S N -1.749 113.968 115.700 0.029 0.000 2.515 178 S HA 0.005 4.474 4.470 -0.000 0.000 0.231 178 S C 1.753 176.374 174.600 0.035 0.000 0.987 178 S CA 0.586 58.813 58.200 0.044 0.000 0.936 178 S CB -0.476 62.755 63.200 0.050 0.000 0.766 178 S HN 0.377 nan 8.310 nan 0.000 0.528 179 G N 0.845 109.659 108.800 0.023 0.000 3.088 179 G HA2 0.390 4.350 3.960 -0.000 0.000 0.217 179 G HA3 0.390 4.350 3.960 -0.000 0.000 0.217 179 G C 0.292 175.204 174.900 0.020 0.000 1.159 179 G CA -0.531 44.581 45.100 0.021 0.000 0.760 179 G HN 0.444 nan 8.290 nan 0.000 0.550 180 L N 0.088 121.324 121.223 0.023 0.000 2.467 180 L HA 0.197 4.537 4.340 -0.000 0.000 0.270 180 L C 1.660 178.544 176.870 0.023 0.000 1.205 180 L CA -0.154 54.699 54.840 0.022 0.000 0.828 180 L CB 0.879 42.951 42.059 0.022 0.000 1.101 180 L HN -0.038 nan 8.230 nan 0.000 0.479 181 T N 0.274 114.840 114.554 0.020 0.000 3.040 181 T HA 0.065 4.415 4.350 -0.000 0.000 0.252 181 T C 0.469 175.182 174.700 0.021 0.000 1.064 181 T CA -0.031 62.081 62.100 0.021 0.000 1.110 181 T CB 0.287 69.165 68.868 0.016 0.000 0.921 181 T HN 0.461 nan 8.240 nan 0.000 0.480 182 V N 1.614 121.538 119.914 0.015 0.000 2.881 182 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 182 V C -2.480 173.610 176.094 -0.008 0.000 1.070 182 V CA -2.447 59.854 62.300 0.002 0.000 1.074 182 V CB 0.173 31.996 31.823 -0.000 0.000 1.012 182 V HN 0.013 nan 8.190 nan 0.000 0.482 183 P HA 0.389 nan 4.420 nan 0.000 0.272 183 P C -0.671 176.593 177.300 -0.060 0.000 1.223 183 P CA -0.047 63.035 63.100 -0.031 0.000 0.784 183 P CB 0.767 32.413 31.700 -0.089 0.000 0.923 184 I N 0.931 121.505 120.570 0.007 0.000 2.493 184 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 184 I C 0.178 176.320 176.117 0.043 0.000 0.998 184 I CA -0.964 60.334 61.300 -0.003 0.000 1.137 184 I CB 1.901 39.907 38.000 0.010 0.000 1.310 184 I HN 0.311 nan 8.210 nan 0.000 0.445 185 A N 4.357 127.179 122.820 0.002 0.000 2.304 185 A HA 0.728 5.048 4.320 -0.000 0.000 0.314 185 A C -0.591 176.971 177.584 -0.035 0.000 1.187 185 A CA -0.389 51.670 52.037 0.038 0.000 0.810 185 A CB 1.023 20.048 19.000 0.042 0.000 1.183 185 A HN 0.607 nan 8.150 nan 0.000 0.487 186 S N 1.798 117.464 115.700 -0.057 0.000 2.475 186 S HA 0.549 5.018 4.470 -0.000 0.000 0.298 186 S C -0.191 174.341 174.600 -0.113 0.000 1.119 186 S CA -0.325 57.804 58.200 -0.119 0.000 1.085 186 S CB 0.834 63.919 63.200 -0.192 0.000 1.028 186 S HN 0.583 nan 8.310 nan 0.000 0.489 187 I N 3.035 123.544 120.570 -0.102 0.000 2.312 187 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 187 I C 0.818 176.905 176.117 -0.050 0.000 1.031 187 I CA 0.297 61.555 61.300 -0.070 0.000 1.293 187 I CB 0.774 38.738 38.000 -0.060 0.000 1.403 187 I HN 0.738 nan 8.210 nan 0.000 0.484 188 D N 3.590 123.965 120.400 -0.040 0.000 3.671 188 D HA -0.242 4.398 4.640 -0.000 0.000 0.204 188 D C -0.135 176.144 176.300 -0.036 0.000 1.267 188 D CA 1.763 55.760 54.000 -0.006 0.000 2.305 188 D CB -0.206 40.647 40.800 0.089 0.000 1.237 188 D HN 0.254 nan 8.370 nan 0.000 0.443 189 I N 0.303 120.846 120.570 -0.045 0.000 2.752 189 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 189 I C -1.914 174.088 176.117 -0.191 0.000 1.219 189 I CA -1.249 59.999 61.300 -0.087 0.000 1.030 189 I CB 1.015 39.056 38.000 0.068 0.000 1.259 189 I HN 0.227 nan 8.210 nan 0.000 0.423 190 P HA 0.400 4.820 4.420 -0.000 0.000 0.264 190 P C -0.257 176.856 177.300 -0.312 0.000 1.229 190 P CA 0.022 62.767 63.100 -0.591 0.000 0.780 190 P CB 0.102 30.882 31.700 -1.533 0.000 0.808 191 S N 1.789 117.407 115.700 -0.137 0.000 2.558 191 S HA 0.316 4.786 4.470 -0.000 0.000 0.293 191 S C 1.583 176.306 174.600 0.205 0.000 1.292 191 S CA 0.661 58.887 58.200 0.044 0.000 1.063 191 S CB 0.563 63.682 63.200 -0.136 0.000 0.831 191 S HN 0.941 nan 8.310 nan 0.000 0.499 192 G N 1.704 110.726 108.800 0.371 0.000 2.258 192 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.233 192 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.233 192 G C -0.125 175.041 174.900 0.442 0.000 1.006 192 G CA -0.290 45.039 45.100 0.380 0.000 0.620 192 G HN 0.569 nan 8.290 nan 0.000 0.511 193 W N 1.890 123.267 121.300 0.128 0.000 2.150 193 W HA 0.559 5.219 4.660 -0.000 0.000 0.341 193 W C 0.573 177.157 176.519 0.108 0.000 1.276 193 W CA -0.629 56.781 57.345 0.108 0.000 1.238 193 W CB 0.113 29.644 29.460 0.119 0.000 1.128 193 W HN 0.284 nan 8.180 nan 0.000 0.581 194 D N 0.394 120.966 120.400 0.285 0.000 2.351 194 D HA 0.103 4.743 4.640 -0.000 0.000 0.251 194 D C 0.850 177.311 176.300 0.268 0.000 1.137 194 D CA -0.150 53.977 54.000 0.211 0.000 0.879 194 D CB 1.301 42.173 40.800 0.119 0.000 1.181 194 D HN 0.114 nan 8.370 nan 0.000 0.448 195 V N 3.347 123.406 119.914 0.242 0.000 2.688 195 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 195 V C 1.641 177.885 176.094 0.251 0.000 1.084 195 V CA 1.845 64.300 62.300 0.259 0.000 1.103 195 V CB -0.741 31.231 31.823 0.248 0.000 0.688 195 V HN 0.667 nan 8.190 nan 0.000 0.480 196 E N -0.622 119.710 120.200 0.221 0.000 2.256 196 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 196 E C 1.927 178.682 176.600 0.258 0.000 0.908 196 E CA 0.187 56.714 56.400 0.212 0.000 0.915 196 E CB 0.114 29.909 29.700 0.158 0.000 0.890 196 E HN 0.310 nan 8.360 nan 0.000 0.484 197 K N 0.126 120.647 120.400 0.200 0.000 2.284 197 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 197 K C 0.745 177.308 176.600 -0.062 0.000 1.048 197 K CA 0.911 57.277 56.287 0.133 0.000 0.987 197 K CB 0.713 33.224 32.500 0.019 0.000 0.800 197 K HN 0.264 nan 8.250 nan 0.000 0.486 198 G N 0.471 109.308 108.800 0.062 0.000 2.578 198 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 198 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 198 G C -1.022 173.632 174.900 -0.411 0.000 1.176 198 G CA -0.136 44.918 45.100 -0.077 0.000 0.968 198 G HN 0.323 nan 8.290 nan 0.000 0.583 199 N N 0.289 118.421 118.700 -0.947 0.000 4.647 199 N HA 0.300 5.040 4.740 -0.000 0.000 0.168 199 N C -2.006 173.061 175.510 -0.738 0.000 1.199 199 N CA -0.070 52.537 53.050 -0.739 0.000 0.960 199 N CB 1.206 39.380 38.487 -0.521 0.000 1.638 199 N HN 0.145 nan 8.380 nan 0.000 0.911 200 P HA -0.070 nan 4.420 nan 0.000 0.217 200 P C 1.052 178.262 177.300 -0.150 0.000 1.150 200 P CA 1.250 64.186 63.100 -0.273 0.000 0.832 200 P CB 0.216 31.801 31.700 -0.191 0.000 0.787 201 S N -1.802 113.828 115.700 -0.118 0.000 2.562 201 S HA 0.197 4.667 4.470 -0.000 0.000 0.221 201 S C 1.301 175.913 174.600 0.020 0.000 0.975 201 S CA 0.123 58.303 58.200 -0.035 0.000 0.918 201 S CB -0.945 62.244 63.200 -0.018 0.000 0.772 201 S HN 0.168 nan 8.310 nan 0.000 0.531 202 G N 1.989 110.805 108.800 0.027 0.000 2.510 202 G HA2 0.583 4.543 3.960 -0.000 0.000 0.280 202 G HA3 0.583 4.543 3.960 -0.000 0.000 0.280 202 G C 0.176 175.273 174.900 0.329 0.000 1.386 202 G CA -1.080 44.143 45.100 0.205 0.000 1.047 202 G HN 0.580 nan 8.290 nan 0.000 0.527 203 I N -2.666 118.146 120.570 0.403 0.000 2.836 203 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 203 I C -0.521 175.850 176.117 0.423 0.000 1.174 203 I CA -0.185 61.292 61.300 0.295 0.000 1.405 203 I CB 0.637 38.727 38.000 0.150 0.000 1.385 203 I HN 0.087 nan 8.210 nan 0.000 0.594 204 Q N 5.061 125.021 119.800 0.267 0.000 2.700 204 Q HA 0.450 4.790 4.340 -0.000 0.000 0.249 204 Q C -2.378 173.725 176.000 0.170 0.000 1.033 204 Q CA -1.662 54.308 55.803 0.278 0.000 0.804 204 Q CB 0.947 29.802 28.738 0.194 0.000 1.164 204 Q HN 0.552 nan 8.270 nan 0.000 0.500 205 P HA 0.012 nan 4.420 nan 0.000 0.269 205 P C 0.399 177.854 177.300 0.258 0.000 1.215 205 P CA 0.041 63.241 63.100 0.166 0.000 0.780 205 P CB 1.133 32.907 31.700 0.123 0.000 0.898 206 D N 0.377 120.935 120.400 0.264 0.000 2.271 206 D HA 0.021 4.661 4.640 -0.000 0.000 0.206 206 D C -0.089 176.538 176.300 0.545 0.000 0.967 206 D CA 0.498 54.696 54.000 0.331 0.000 0.867 206 D CB 0.079 41.080 40.800 0.334 0.000 0.960 206 D HN 0.126 nan 8.370 nan 0.000 0.509 207 L N 0.892 122.414 121.223 0.499 0.000 2.385 207 L HA 0.546 4.886 4.340 -0.000 0.000 0.273 207 L C -1.846 175.119 176.870 0.159 0.000 0.990 207 L CA -1.078 54.029 54.840 0.445 0.000 0.821 207 L CB 1.733 44.033 42.059 0.401 0.000 1.279 207 L HN -0.102 nan 8.230 nan 0.000 0.412 208 L N 6.050 127.212 121.223 -0.102 0.000 2.341 208 L HA 0.656 4.996 4.340 -0.000 0.000 0.278 208 L C -1.145 175.675 176.870 -0.084 0.000 1.005 208 L CA -0.150 54.481 54.840 -0.348 0.000 0.818 208 L CB 1.575 42.980 42.059 -1.089 0.000 1.259 208 L HN 0.605 nan 8.230 nan 0.000 0.418 209 I N 4.161 124.701 120.570 -0.050 0.000 2.371 209 I HA 0.313 4.483 4.170 -0.000 0.000 0.282 209 I C -0.024 176.100 176.117 0.011 0.000 1.031 209 I CA -0.169 61.151 61.300 0.033 0.000 1.180 209 I CB 1.127 39.121 38.000 -0.009 0.000 1.336 209 I HN 0.549 nan 8.210 nan 0.000 0.467 210 S N 6.815 122.556 115.700 0.068 0.000 2.548 210 S HA 0.487 4.957 4.470 -0.000 0.000 0.277 210 S C -0.049 174.526 174.600 -0.042 0.000 1.315 210 S CA -0.473 57.733 58.200 0.010 0.000 1.050 210 S CB 0.703 63.935 63.200 0.053 0.000 0.918 210 S HN 0.367 nan 8.310 nan 0.000 0.497 211 L N 3.199 124.384 121.223 -0.063 0.000 2.295 211 L HA 0.401 4.741 4.340 -0.000 0.000 0.285 211 L C 1.090 177.861 176.870 -0.165 0.000 1.035 211 L CA -0.395 54.392 54.840 -0.087 0.000 0.806 211 L CB 0.966 43.024 42.059 -0.002 0.000 1.214 211 L HN 0.862 nan 8.230 nan 0.000 0.426 212 T N 0.968 115.364 114.554 -0.263 0.000 13.398 212 T HA -0.276 4.074 4.350 -0.000 0.000 0.418 212 T C 0.078 174.627 174.700 -0.252 0.000 1.446 212 T CA 1.331 63.241 62.100 -0.318 0.000 2.363 212 T CB -0.842 67.884 68.868 -0.238 0.000 2.794 212 T HN 0.935 nan 8.240 nan 0.000 0.571 213 A N 1.456 124.133 122.820 -0.239 0.000 2.609 213 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 213 A C -3.285 174.145 177.584 -0.257 0.000 1.096 213 A CA -1.466 50.424 52.037 -0.245 0.000 0.684 213 A CB 1.378 20.244 19.000 -0.223 0.000 1.282 213 A HN 0.255 nan 8.150 nan 0.000 0.412 214 P HA 0.389 nan 4.420 nan 0.000 0.271 214 P C -0.711 176.414 177.300 -0.291 0.000 1.218 214 P CA 0.037 62.905 63.100 -0.387 0.000 0.780 214 P CB 0.475 31.647 31.700 -0.880 0.000 0.901 215 K N 1.996 122.324 120.400 -0.119 0.000 2.109 215 K HA 0.290 4.610 4.320 -0.000 0.000 0.243 215 K C 1.415 178.133 176.600 0.196 0.000 1.006 215 K CA -0.531 55.771 56.287 0.026 0.000 0.917 215 K CB 0.321 32.858 32.500 0.062 0.000 1.081 215 K HN 0.116 nan 8.250 nan 0.000 0.468 216 K N 0.513 121.055 120.400 0.236 0.000 2.063 216 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 216 K C 1.706 178.484 176.600 0.296 0.000 1.048 216 K CA 1.873 58.330 56.287 0.283 0.000 0.928 216 K CB -0.478 32.138 32.500 0.194 0.000 0.713 216 K HN 0.736 nan 8.250 nan 0.000 0.442 217 S N 1.321 117.215 115.700 0.325 0.000 2.392 217 S HA -0.218 4.252 4.470 -0.000 0.000 0.232 217 S C 2.207 177.101 174.600 0.491 0.000 1.041 217 S CA 1.374 59.854 58.200 0.466 0.000 1.026 217 S CB -0.601 62.900 63.200 0.502 0.000 0.845 217 S HN 0.346 nan 8.310 nan 0.000 0.465 218 A N 2.169 125.201 122.820 0.354 0.000 2.148 218 A HA -0.145 4.175 4.320 -0.000 0.000 0.222 218 A C 2.428 180.255 177.584 0.406 0.000 1.161 218 A CA 2.129 54.346 52.037 0.299 0.000 0.662 218 A CB -1.648 17.446 19.000 0.156 0.000 0.799 218 A HN 0.819 nan 8.150 nan 0.000 0.466 219 T N -2.790 111.916 114.554 0.253 0.000 2.821 219 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 219 T C 1.463 176.136 174.700 -0.044 0.000 1.046 219 T CA 1.694 63.776 62.100 -0.031 0.000 1.139 219 T CB -0.661 68.013 68.868 -0.323 0.000 0.871 219 T HN 0.736 nan 8.240 nan 0.000 0.454 220 H N -0.113 119.116 119.070 0.265 0.000 2.547 220 H HA 0.345 4.901 4.556 -0.000 0.000 0.266 220 H C 0.277 175.815 175.328 0.351 0.000 0.988 220 H CA -0.491 55.670 56.048 0.189 0.000 1.147 220 H CB -0.341 29.424 29.762 0.005 0.000 1.365 220 H HN 0.354 nan 8.280 nan 0.000 0.589 221 F N 2.725 122.917 119.950 0.403 0.000 2.608 221 F HA -0.015 4.512 4.527 -0.000 0.000 0.380 221 F C 1.047 176.971 175.800 0.207 0.000 1.083 221 F CA 0.260 58.459 58.000 0.333 0.000 1.266 221 F CB 0.773 39.834 39.000 0.102 0.000 1.076 221 F HN 0.034 nan 8.300 nan 0.000 0.574 222 T N 2.184 116.383 114.554 -0.592 0.000 3.231 222 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 222 T C 0.604 174.877 174.700 -0.712 0.000 1.001 222 T CA 0.009 61.808 62.100 -0.502 0.000 0.920 222 T CB -0.530 68.243 68.868 -0.157 0.000 1.140 222 T HN 0.724 nan 8.240 nan 0.000 0.525 223 G N 0.971 108.867 108.800 -1.507 0.000 2.580 223 G HA2 0.415 4.375 3.960 -0.000 0.000 0.278 223 G HA3 0.415 4.375 3.960 -0.000 0.000 0.278 223 G C 0.684 175.385 174.900 -0.331 0.000 1.212 223 G CA -1.003 43.702 45.100 -0.658 0.000 0.939 223 G HN 0.294 nan 8.290 nan 0.000 0.513 224 R N -1.108 119.291 120.500 -0.168 0.000 2.148 224 R HA -0.024 4.316 4.340 -0.000 0.000 0.227 224 R C -0.355 175.786 176.300 -0.266 0.000 1.103 224 R CA 0.992 56.889 56.100 -0.339 0.000 0.983 224 R CB -0.086 29.786 30.300 -0.714 0.000 0.874 224 R HN 0.504 nan 8.270 nan 0.000 0.451 225 Y N -0.744 119.772 120.300 0.361 0.000 2.361 225 Y HA 0.347 4.897 4.550 -0.000 0.000 0.337 225 Y C -0.605 175.540 175.900 0.408 0.000 0.965 225 Y CA -1.082 57.216 58.100 0.330 0.000 1.091 225 Y CB 1.453 40.100 38.460 0.312 0.000 1.182 225 Y HN -0.045 nan 8.280 nan 0.000 0.450 226 H N 3.699 122.923 119.070 0.257 0.000 2.906 226 H HA 0.450 5.006 4.556 -0.000 0.000 0.324 226 H C -1.756 173.550 175.328 -0.037 0.000 0.973 226 H CA -0.667 55.393 56.048 0.020 0.000 1.321 226 H CB 0.879 30.614 29.762 -0.045 0.000 1.535 226 H HN 0.766 nan 8.280 nan 0.000 0.518 227 Y N 3.358 123.712 120.300 0.088 0.000 2.487 227 Y HA 0.263 4.813 4.550 0.000 0.000 0.337 227 Y C -0.659 175.180 175.900 -0.101 0.000 1.076 227 Y CA -1.097 56.972 58.100 -0.051 0.000 1.115 227 Y CB 1.929 40.372 38.460 -0.028 0.000 1.235 227 Y HN 0.483 nan 8.280 nan 0.000 0.468 228 L N 2.010 123.260 121.223 0.045 0.000 2.313 228 L HA 0.892 5.232 4.340 -0.000 0.000 0.283 228 L C -0.279 176.671 176.870 0.132 0.000 1.013 228 L CA 0.122 54.951 54.840 -0.018 0.000 0.816 228 L CB 0.968 42.933 42.059 -0.157 0.000 1.236 228 L HN 0.688 nan 8.230 nan 0.000 0.419 229 G N 1.710 110.548 108.800 0.065 0.000 3.022 229 G HA2 0.542 4.502 3.960 -0.000 0.000 0.284 229 G HA3 0.542 4.502 3.960 -0.000 0.000 0.284 229 G C 0.018 174.831 174.900 -0.146 0.000 1.375 229 G CA -0.511 44.610 45.100 0.036 0.000 0.902 229 G HN 1.381 nan 8.290 nan 0.000 0.538 230 G N -0.819 107.809 108.800 -0.288 0.000 2.326 230 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.286 230 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.286 230 G C 0.458 174.631 174.900 -1.211 0.000 1.096 230 G CA 0.555 45.134 45.100 -0.868 0.000 1.003 230 G HN 0.780 nan 8.290 nan 0.000 0.503 231 R N 0.137 120.183 120.500 -0.757 0.000 3.206 231 R HA 0.402 4.742 4.340 -0.000 0.000 0.209 231 R C 0.513 176.544 176.300 -0.449 0.000 1.632 231 R CA 0.205 55.848 56.100 -0.761 0.000 1.234 231 R CB -0.733 28.852 30.300 -1.191 0.000 1.270 231 R HN 0.823 nan 8.270 nan 0.000 0.665 232 F N -0.219 119.571 119.950 -0.267 0.000 2.779 232 F HA 0.248 4.775 4.527 0.000 0.000 0.345 232 F C -1.068 174.544 175.800 -0.314 0.000 1.270 232 F CA -1.105 56.708 58.000 -0.312 0.000 1.074 232 F CB -0.412 38.317 39.000 -0.452 0.000 1.268 232 F HN -0.198 nan 8.300 nan 0.000 0.508 233 V N 3.026 122.851 119.914 -0.148 0.000 2.372 233 V HA 0.335 4.455 4.120 -0.000 0.000 0.261 233 V C -1.927 174.134 176.094 -0.055 0.000 1.055 233 V CA -1.674 60.556 62.300 -0.118 0.000 0.930 233 V CB 0.383 32.118 31.823 -0.146 0.000 1.031 233 V HN 0.004 nan 8.190 nan 0.000 0.479 234 P HA -0.005 nan 4.420 nan 0.000 0.259 234 P C -1.694 175.628 177.300 0.038 0.000 1.163 234 P CA -0.635 62.470 63.100 0.008 0.000 0.760 234 P CB 0.147 31.769 31.700 -0.130 0.000 0.762 235 P HA -0.193 nan 4.420 nan 0.000 0.223 235 P C 0.969 178.319 177.300 0.083 0.000 1.144 235 P CA 1.347 64.481 63.100 0.058 0.000 0.783 235 P CB -0.036 31.695 31.700 0.052 0.000 0.771 236 A N 0.378 123.279 122.820 0.134 0.000 1.832 236 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 236 A C 2.238 179.928 177.584 0.177 0.000 1.200 236 A CA 1.349 53.481 52.037 0.158 0.000 0.610 236 A CB -1.672 17.458 19.000 0.217 0.000 0.842 236 A HN 0.129 nan 8.150 nan 0.000 0.444 237 L N 0.359 121.728 121.223 0.243 0.000 2.034 237 L HA -0.293 4.047 4.340 -0.000 0.000 0.217 237 L C 2.516 179.520 176.870 0.223 0.000 1.077 237 L CA 2.882 57.872 54.840 0.251 0.000 0.769 237 L CB -0.645 41.470 42.059 0.092 0.000 0.890 237 L HN 0.705 nan 8.230 nan 0.000 0.435 238 E N -0.552 119.714 120.200 0.108 0.000 2.070 238 E HA -0.350 4.000 4.350 -0.000 0.000 0.197 238 E C 2.292 178.953 176.600 0.101 0.000 1.004 238 E CA 2.013 58.459 56.400 0.077 0.000 0.805 238 E CB -0.279 29.433 29.700 0.019 0.000 0.744 238 E HN 0.548 nan 8.360 nan 0.000 0.451 239 K N 0.904 121.352 120.400 0.079 0.000 2.025 239 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 239 K C 2.330 178.951 176.600 0.035 0.000 1.049 239 K CA 1.736 58.053 56.287 0.049 0.000 0.933 239 K CB -0.168 32.354 32.500 0.036 0.000 0.714 239 K HN 0.019 nan 8.250 nan 0.000 0.438 240 K N -0.463 119.955 120.400 0.030 0.000 2.173 240 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 240 K C 0.527 176.968 176.600 -0.266 0.000 1.046 240 K CA 1.692 57.910 56.287 -0.115 0.000 0.929 240 K CB -0.072 32.343 32.500 -0.141 0.000 0.720 240 K HN 0.314 nan 8.250 nan 0.000 0.453 241 Y N 0.434 120.747 120.300 0.021 0.000 2.681 241 Y HA 0.222 4.772 4.550 -0.000 0.000 0.267 241 Y C -0.295 175.606 175.900 0.002 0.000 1.166 241 Y CA -0.493 57.614 58.100 0.012 0.000 1.209 241 Y CB 0.539 39.003 38.460 0.007 0.000 1.161 241 Y HN 0.082 nan 8.280 nan 0.000 0.534 242 Q N 0.029 119.891 119.800 0.105 0.000 2.437 242 Q HA -0.264 4.076 4.340 -0.000 0.000 0.274 242 Q C 0.947 176.978 176.000 0.051 0.000 1.165 242 Q CA 0.556 56.394 55.803 0.058 0.000 0.925 242 Q CB -1.561 27.203 28.738 0.044 0.000 1.327 242 Q HN 0.670 nan 8.270 nan 0.000 0.505 243 L N -1.024 120.230 121.223 0.051 0.000 2.265 243 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 243 L C 0.740 177.590 176.870 -0.034 0.000 1.117 243 L CA 1.238 56.080 54.840 0.003 0.000 0.782 243 L CB -0.394 41.647 42.059 -0.031 0.000 0.914 243 L HN 0.492 nan 8.230 nan 0.000 0.441 244 N N -0.135 118.544 118.700 -0.036 0.000 2.716 244 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 244 N C -0.445 174.987 175.510 -0.129 0.000 1.033 244 N CA 0.178 53.188 53.050 -0.066 0.000 0.727 244 N CB -1.255 37.206 38.487 -0.044 0.000 0.950 244 N HN 0.239 nan 8.380 nan 0.000 0.541 245 L N 0.512 121.643 121.223 -0.153 0.000 2.490 245 L HA 0.188 4.528 4.340 -0.000 0.000 0.274 245 L C -1.065 175.606 176.870 -0.333 0.000 1.201 245 L CA -1.222 53.464 54.840 -0.257 0.000 0.869 245 L CB -0.126 41.801 42.059 -0.219 0.000 1.123 245 L HN 0.080 nan 8.230 nan 0.000 0.484 246 P HA 0.049 nan 4.420 nan 0.000 0.274 246 P C -0.625 176.333 177.300 -0.569 0.000 1.260 246 P CA -0.538 62.187 63.100 -0.625 0.000 0.793 246 P CB 0.499 31.526 31.700 -1.122 0.000 1.048 247 S N 0.101 115.545 115.700 -0.426 0.000 2.416 247 S HA 0.169 4.639 4.470 -0.000 0.000 0.302 247 S C -0.288 174.192 174.600 -0.199 0.000 1.120 247 S CA -0.128 57.940 58.200 -0.219 0.000 1.067 247 S CB -1.336 61.803 63.200 -0.102 0.000 1.057 247 S HN 0.184 nan 8.310 nan 0.000 0.518 248 Y N 4.503 124.710 120.300 -0.154 0.000 2.802 248 Y HA 0.046 4.596 4.550 -0.000 0.000 0.333 248 Y C -1.445 174.475 175.900 0.033 0.000 1.244 248 Y CA -1.469 56.629 58.100 -0.005 0.000 1.558 248 Y CB -0.337 38.107 38.460 -0.028 0.000 1.233 248 Y HN 0.434 nan 8.280 nan 0.000 0.547 249 P HA -0.014 nan 4.420 nan 0.000 0.271 249 P C 0.170 177.530 177.300 0.100 0.000 1.220 249 P CA 0.295 63.480 63.100 0.141 0.000 0.768 249 P CB 1.052 32.828 31.700 0.127 0.000 0.848 250 D N 3.008 123.447 120.400 0.065 0.000 4.187 250 D HA -0.361 4.278 4.640 -0.000 0.000 0.202 250 D C 0.683 177.000 176.300 0.028 0.000 0.687 250 D CA 2.678 56.702 54.000 0.039 0.000 1.000 250 D CB -2.174 38.642 40.800 0.028 0.000 0.446 250 D HN 0.451 nan 8.370 nan 0.000 0.398 251 T N -3.477 111.088 114.554 0.018 0.000 3.145 251 T HA 0.236 4.586 4.350 -0.000 0.000 0.255 251 T C 0.110 174.801 174.700 -0.015 0.000 1.039 251 T CA -0.374 61.724 62.100 -0.003 0.000 0.928 251 T CB 0.052 68.917 68.868 -0.004 0.000 1.029 251 T HN 0.370 nan 8.240 nan 0.000 0.554 252 E N 1.345 121.551 120.200 0.011 0.000 2.313 252 E HA 0.206 4.556 4.350 -0.000 0.000 0.276 252 E C 0.942 177.502 176.600 -0.066 0.000 1.031 252 E CA -0.381 56.031 56.400 0.020 0.000 0.857 252 E CB 1.305 31.070 29.700 0.110 0.000 1.040 252 E HN 0.565 nan 8.360 nan 0.000 0.408 253 C N 1.424 120.670 119.300 -0.090 0.000 2.693 253 C HA 0.449 4.909 4.460 -0.000 0.000 0.286 253 C C 0.611 175.574 174.990 -0.045 0.000 1.277 253 C CA -0.663 58.226 59.018 -0.216 0.000 1.705 253 C CB -1.427 26.212 27.740 -0.168 0.000 1.879 253 C HN 0.346 nan 8.230 nan 0.000 0.607 254 V N -2.772 117.247 119.914 0.174 0.000 2.971 254 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 254 V C -1.485 174.868 176.094 0.431 0.000 1.130 254 V CA -0.789 61.721 62.300 0.350 0.000 0.964 254 V CB 1.704 33.666 31.823 0.233 0.000 1.029 254 V HN 0.303 nan 8.190 nan 0.000 0.427 255 Y N 2.864 123.275 120.300 0.186 0.000 2.361 255 Y HA 0.684 5.234 4.550 -0.000 0.000 0.337 255 Y C 0.137 175.915 175.900 -0.205 0.000 0.965 255 Y CA -0.816 57.247 58.100 -0.062 0.000 1.091 255 Y CB 1.944 40.199 38.460 -0.340 0.000 1.182 255 Y HN 0.966 nan 8.280 nan 0.000 0.450 256 R N 6.948 126.955 120.500 -0.823 0.000 2.242 256 R HA 0.392 4.732 4.340 -0.000 0.000 0.334 256 R C -0.937 174.942 176.300 -0.701 0.000 1.071 256 R CA -0.158 55.328 56.100 -1.022 0.000 0.922 256 R CB 0.063 29.707 30.300 -1.093 0.000 1.023 256 R HN 0.834 nan 8.270 nan 0.000 0.458 257 L N 2.447 123.430 121.223 -0.400 0.000 2.464 257 L HA 0.201 4.541 4.340 -0.000 0.000 0.224 257 L C 0.707 177.505 176.870 -0.121 0.000 1.219 257 L CA -0.417 54.312 54.840 -0.185 0.000 0.831 257 L CB 0.302 42.191 42.059 -0.284 0.000 1.284 257 L HN 0.604 nan 8.230 nan 0.000 0.522 258 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 258 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 258 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 258 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 258 Q HN 0.000 nan 8.270 nan 0.000 0.481