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 1yqg_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVYFLGGGNX AAAVAGGLVK QGGYRIYIAN RGAEKRERLE KELGVETSAT DATA SEQUENCE LPELHSDDVL ILAVKPQDXE AACKNIRTNG ALVLSVAAGL SVGTLSRYLG DATA SEQUENCE GTRRIVRVXP NTPGKIGLGV SGXYAEAEVS ETDRRIADRI XKSVGLTVWL DATA SEQUENCE DDEEKXHGIT GISGSGPAYV FYLLDALQNA AIRQGFDXAE ARALSLATFK DATA SEQUENCE GAVALAEQTG EDFEKLQKNV TSKGGTTHEA VEAFRRHRVA EAISEGVCAC DATA SEQUENCE VRRSQEXERQ YQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.405 175.510 -0.174 0.000 1.280 2 N CA 0.000 52.950 53.050 -0.167 0.000 0.885 2 N CB 0.000 38.293 38.487 -0.323 0.000 1.341 3 V N 2.983 122.768 119.914 -0.216 0.000 2.349 3 V HA 0.415 4.535 4.120 -0.001 0.000 0.284 3 V C -0.860 175.087 176.094 -0.245 0.000 1.014 3 V CA -0.577 61.599 62.300 -0.207 0.000 0.826 3 V CB 0.134 31.850 31.823 -0.178 0.000 1.009 3 V HN 0.486 nan 8.190 nan 0.000 0.431 4 Y N 4.088 124.345 120.300 -0.072 0.000 2.310 4 Y HA 0.616 5.166 4.550 -0.001 0.000 0.326 4 Y C -0.125 175.688 175.900 -0.146 0.000 1.151 4 Y CA -0.590 57.522 58.100 0.021 0.000 1.195 4 Y CB 1.072 39.525 38.460 -0.011 0.000 1.210 4 Y HN 0.490 nan 8.280 nan 0.000 0.483 5 F N 3.089 123.175 119.950 0.228 0.000 2.444 5 F HA 0.358 4.884 4.527 -0.001 0.000 0.342 5 F C -0.246 175.628 175.800 0.123 0.000 1.121 5 F CA -0.829 57.246 58.000 0.126 0.000 0.997 5 F CB 1.193 40.236 39.000 0.072 0.000 1.130 5 F HN 0.256 nan 8.300 nan 0.000 0.454 6 L N 4.184 125.535 121.223 0.213 0.000 2.282 6 L HA 0.631 4.970 4.340 -0.001 0.000 0.287 6 L C 0.064 177.017 176.870 0.138 0.000 1.075 6 L CA 0.062 54.987 54.840 0.143 0.000 0.839 6 L CB -0.048 42.055 42.059 0.072 0.000 1.219 6 L HN 0.840 nan 8.230 nan 0.000 0.434 7 G N 2.555 111.432 108.800 0.128 0.000 3.069 7 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.686 7 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.686 7 G C 0.042 174.992 174.900 0.084 0.000 1.161 7 G CA -0.375 44.778 45.100 0.089 0.000 0.804 7 G HN 0.847 nan 8.290 nan 0.000 0.608 8 G N 0.516 109.331 108.800 0.024 0.000 3.899 8 G HA2 0.677 4.636 3.960 -0.001 0.000 0.293 8 G HA3 0.677 4.636 3.960 -0.001 0.000 0.293 8 G C 0.955 175.823 174.900 -0.053 0.000 1.054 8 G CA 1.010 46.088 45.100 -0.037 0.000 0.846 8 G HN 1.397 nan 8.290 nan 0.000 0.525 9 G N 0.353 109.138 108.800 -0.026 0.000 2.583 9 G HA2 0.198 4.158 3.960 -0.001 0.000 0.275 9 G HA3 0.198 4.158 3.960 -0.001 0.000 0.275 9 G C 0.336 175.211 174.900 -0.042 0.000 1.342 9 G CA -0.616 44.468 45.100 -0.026 0.000 1.030 9 G HN 0.430 nan 8.290 nan 0.000 0.520 13 A N 0.620 123.294 122.820 -0.244 0.000 1.972 13 A HA 0.321 4.640 4.320 -0.001 0.000 0.219 13 A C 2.334 179.815 177.584 -0.171 0.000 1.169 13 A CA 2.419 54.315 52.037 -0.235 0.000 0.635 13 A CB -0.879 18.030 19.000 -0.150 0.000 0.810 13 A HN 1.605 nan 8.150 nan 0.000 0.446 14 A N -0.463 122.293 122.820 -0.106 0.000 1.858 14 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 14 A C 2.225 179.777 177.584 -0.054 0.000 1.190 14 A CA 1.813 53.813 52.037 -0.061 0.000 0.617 14 A CB -1.016 17.966 19.000 -0.030 0.000 0.827 14 A HN 0.389 nan 8.150 nan 0.000 0.443 15 V N -0.001 119.894 119.914 -0.031 0.000 2.343 15 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 15 V C 3.070 179.172 176.094 0.013 0.000 1.051 15 V CA 1.947 64.275 62.300 0.047 0.000 1.036 15 V CB -1.323 30.631 31.823 0.218 0.000 0.654 15 V HN 0.624 nan 8.190 nan 0.000 0.451 16 A N 0.600 123.294 122.820 -0.210 0.000 1.908 16 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 16 A C 2.422 179.942 177.584 -0.106 0.000 1.181 16 A CA 2.136 54.023 52.037 -0.250 0.000 0.627 16 A CB -1.263 17.411 19.000 -0.544 0.000 0.818 16 A HN 0.542 nan 8.150 nan 0.000 0.445 17 G N -0.831 107.907 108.800 -0.103 0.000 2.408 17 G HA2 0.067 4.026 3.960 -0.001 0.000 0.217 17 G HA3 0.067 4.026 3.960 -0.001 0.000 0.217 17 G C 1.524 176.411 174.900 -0.021 0.000 1.150 17 G CA 1.231 46.299 45.100 -0.055 0.000 0.776 17 G HN 0.725 nan 8.290 nan 0.000 0.542 18 G N 1.090 109.880 108.800 -0.017 0.000 2.446 18 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 18 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 18 G C 1.793 176.702 174.900 0.016 0.000 1.168 18 G CA 0.844 45.945 45.100 0.003 0.000 0.771 18 G HN 0.420 nan 8.290 nan 0.000 0.551 19 L N 0.135 121.352 121.223 -0.009 0.000 2.093 19 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 19 L C 3.021 179.952 176.870 0.102 0.000 1.085 19 L CA 0.323 55.150 54.840 -0.022 0.000 0.755 19 L CB -0.502 41.451 42.059 -0.177 0.000 0.904 19 L HN 0.095 nan 8.230 nan 0.000 0.435 20 V N 0.119 120.068 119.914 0.060 0.000 2.287 20 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 20 V C 2.514 178.649 176.094 0.068 0.000 1.053 20 V CA 1.869 64.208 62.300 0.065 0.000 1.027 20 V CB -0.516 31.322 31.823 0.025 0.000 0.646 20 V HN 0.415 nan 8.190 nan 0.000 0.447 21 K N -0.820 119.611 120.400 0.052 0.000 2.097 21 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 21 K C 2.370 179.011 176.600 0.069 0.000 1.049 21 K CA 1.192 57.508 56.287 0.048 0.000 0.933 21 K CB -0.179 32.342 32.500 0.035 0.000 0.717 21 K HN 0.362 nan 8.250 nan 0.000 0.442 22 Q N -0.231 119.632 119.800 0.104 0.000 2.079 22 Q HA -0.025 4.315 4.340 -0.001 0.000 0.200 22 Q C 0.770 176.846 176.000 0.127 0.000 0.974 22 Q CA 1.260 57.144 55.803 0.136 0.000 0.840 22 Q CB -0.159 28.716 28.738 0.229 0.000 0.898 22 Q HN 0.449 nan 8.270 nan 0.000 0.430 23 G N -2.120 106.772 108.800 0.154 0.000 2.705 23 G HA2 0.125 4.084 3.960 -0.001 0.000 0.686 23 G HA3 0.125 4.084 3.960 -0.001 0.000 0.686 23 G C 0.467 175.392 174.900 0.041 0.000 1.285 23 G CA 0.009 45.165 45.100 0.092 0.000 0.800 23 G HN 0.793 nan 8.290 nan 0.000 0.611 24 G N -1.080 107.708 108.800 -0.019 0.000 2.175 24 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.244 24 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.244 24 G C 0.354 175.086 174.900 -0.280 0.000 0.982 24 G CA 1.151 46.147 45.100 -0.174 0.000 0.641 24 G HN 1.723 nan 8.290 nan 0.000 0.527 25 Y N -0.192 120.116 120.300 0.014 0.000 2.496 25 Y HA 0.794 5.344 4.550 -0.001 0.000 0.331 25 Y C 0.707 176.611 175.900 0.007 0.000 1.140 25 Y CA -1.263 56.843 58.100 0.009 0.000 1.166 25 Y CB 1.053 39.527 38.460 0.022 0.000 1.249 25 Y HN 0.016 nan 8.280 nan 0.000 0.479 26 R N 3.202 123.800 120.500 0.162 0.000 2.215 26 R HA 0.344 4.683 4.340 -0.001 0.000 0.336 26 R C -1.517 174.825 176.300 0.069 0.000 0.996 26 R CA -0.333 55.819 56.100 0.087 0.000 0.847 26 R CB -0.085 30.236 30.300 0.035 0.000 1.127 26 R HN 0.621 nan 8.270 nan 0.000 0.465 27 I N 5.218 125.849 120.570 0.103 0.000 2.385 27 I HA 0.286 4.455 4.170 -0.001 0.000 0.294 27 I C -0.479 175.733 176.117 0.159 0.000 0.988 27 I CA -0.752 60.630 61.300 0.137 0.000 1.265 27 I CB 0.858 38.940 38.000 0.138 0.000 1.388 27 I HN 0.511 nan 8.210 nan 0.000 0.480 28 Y N 6.473 126.805 120.300 0.054 0.000 2.361 28 Y HA 0.541 5.090 4.550 -0.001 0.000 0.328 28 Y C -0.961 175.089 175.900 0.250 0.000 1.044 28 Y CA -0.795 57.365 58.100 0.100 0.000 1.085 28 Y CB 1.476 39.956 38.460 0.032 0.000 1.194 28 Y HN 0.402 nan 8.280 nan 0.000 0.438 29 I N 5.874 126.549 120.570 0.175 0.000 2.355 29 I HA 0.614 4.783 4.170 -0.001 0.000 0.288 29 I C -0.258 175.964 176.117 0.176 0.000 0.999 29 I CA -0.919 60.509 61.300 0.214 0.000 1.163 29 I CB 1.533 39.541 38.000 0.013 0.000 1.316 29 I HN 0.773 nan 8.210 nan 0.000 0.454 30 A N 6.679 129.665 122.820 0.277 0.000 2.289 30 A HA 0.568 4.887 4.320 -0.001 0.000 0.298 30 A C -0.335 177.319 177.584 0.116 0.000 1.208 30 A CA -0.330 51.825 52.037 0.197 0.000 0.845 30 A CB 0.452 19.572 19.000 0.201 0.000 1.125 30 A HN 0.809 nan 8.150 nan 0.000 0.517 31 N N 2.140 120.881 118.700 0.068 0.000 2.554 31 N HA 0.117 4.856 4.740 -0.001 0.000 0.271 31 N C 0.293 175.818 175.510 0.024 0.000 1.081 31 N CA -0.584 52.489 53.050 0.039 0.000 0.994 31 N CB 1.327 39.825 38.487 0.019 0.000 1.641 31 N HN 0.581 nan 8.380 nan 0.000 0.511 32 R N 2.187 122.699 120.500 0.019 0.000 2.075 32 R HA 0.024 4.363 4.340 -0.001 0.000 0.230 32 R C 0.860 177.163 176.300 0.006 0.000 1.140 32 R CA 1.279 57.386 56.100 0.013 0.000 0.928 32 R CB -0.795 29.511 30.300 0.009 0.000 0.834 32 R HN 0.637 nan 8.270 nan 0.000 0.429 33 G N -0.496 108.305 108.800 0.002 0.000 2.398 33 G HA2 0.269 4.228 3.960 -0.001 0.000 0.246 33 G HA3 0.269 4.228 3.960 -0.001 0.000 0.246 33 G C 0.861 175.757 174.900 -0.007 0.000 1.289 33 G CA 0.294 45.392 45.100 -0.003 0.000 0.869 33 G HN 0.436 nan 8.290 nan 0.000 0.543 34 A N 2.120 124.935 122.820 -0.008 0.000 1.930 34 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 34 A C 2.008 179.581 177.584 -0.017 0.000 1.175 34 A CA 1.847 53.876 52.037 -0.013 0.000 0.627 34 A CB -0.424 18.570 19.000 -0.011 0.000 0.815 34 A HN 0.783 nan 8.150 nan 0.000 0.443 35 E N 0.025 120.216 120.200 -0.015 0.000 2.119 35 E HA -0.335 4.014 4.350 -0.001 0.000 0.221 35 E C 1.897 178.483 176.600 -0.023 0.000 1.062 35 E CA 2.257 58.647 56.400 -0.018 0.000 0.894 35 E CB -0.298 29.393 29.700 -0.015 0.000 0.785 35 E HN 0.885 nan 8.360 nan 0.000 0.472 36 K N 0.211 120.596 120.400 -0.025 0.000 2.400 36 K HA 0.091 4.410 4.320 -0.001 0.000 0.194 36 K C 1.970 178.545 176.600 -0.042 0.000 1.033 36 K CA 0.203 56.470 56.287 -0.033 0.000 1.021 36 K CB 0.170 32.650 32.500 -0.034 0.000 0.808 36 K HN -0.056 nan 8.250 nan 0.000 0.505 37 R N 1.364 121.842 120.500 -0.038 0.000 2.073 37 R HA -0.063 4.276 4.340 -0.001 0.000 0.234 37 R C 1.913 178.183 176.300 -0.050 0.000 1.134 37 R CA 1.471 57.542 56.100 -0.048 0.000 0.952 37 R CB -0.126 30.149 30.300 -0.041 0.000 0.850 37 R HN 0.258 nan 8.270 nan 0.000 0.433 38 E N 0.574 120.751 120.200 -0.038 0.000 2.086 38 E HA -0.241 4.108 4.350 -0.001 0.000 0.200 38 E C 2.016 178.593 176.600 -0.038 0.000 1.012 38 E CA 1.436 57.815 56.400 -0.035 0.000 0.812 38 E CB -0.158 29.526 29.700 -0.027 0.000 0.743 38 E HN 0.352 nan 8.360 nan 0.000 0.453 39 R N 0.075 120.551 120.500 -0.040 0.000 2.066 39 R HA -0.036 4.303 4.340 -0.001 0.000 0.232 39 R C 2.740 179.009 176.300 -0.052 0.000 1.131 39 R CA 0.830 56.905 56.100 -0.042 0.000 0.955 39 R CB -0.529 29.746 30.300 -0.042 0.000 0.851 39 R HN 0.180 nan 8.270 nan 0.000 0.432 40 L N 0.936 122.121 121.223 -0.064 0.000 2.093 40 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 40 L C 2.317 179.144 176.870 -0.071 0.000 1.085 40 L CA 1.360 56.153 54.840 -0.079 0.000 0.755 40 L CB -0.311 41.687 42.059 -0.102 0.000 0.904 40 L HN 0.211 nan 8.230 nan 0.000 0.435 41 E N -0.078 120.083 120.200 -0.065 0.000 2.106 41 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 41 E C 2.132 178.707 176.600 -0.043 0.000 0.984 41 E CA 0.911 57.276 56.400 -0.057 0.000 0.806 41 E CB 0.071 29.738 29.700 -0.056 0.000 0.750 41 E HN 0.448 nan 8.360 nan 0.000 0.458 42 K N 0.673 121.049 120.400 -0.039 0.000 2.044 42 K HA -0.086 4.233 4.320 -0.001 0.000 0.204 42 K C 2.053 178.635 176.600 -0.030 0.000 1.049 42 K CA 0.970 57.238 56.287 -0.031 0.000 0.945 42 K CB 0.080 32.562 32.500 -0.029 0.000 0.724 42 K HN 0.096 nan 8.250 nan 0.000 0.440 43 E N 0.394 120.572 120.200 -0.036 0.000 2.060 43 E HA -0.017 4.333 4.350 -0.001 0.000 0.189 43 E C 1.890 178.468 176.600 -0.036 0.000 0.974 43 E CA 0.733 57.112 56.400 -0.035 0.000 0.808 43 E CB 0.267 29.943 29.700 -0.041 0.000 0.768 43 E HN 0.160 nan 8.360 nan 0.000 0.453 44 L N -1.109 120.087 121.223 -0.045 0.000 2.575 44 L HA 0.266 4.605 4.340 -0.001 0.000 0.228 44 L C 1.277 178.125 176.870 -0.036 0.000 1.075 44 L CA 0.364 55.176 54.840 -0.045 0.000 0.867 44 L CB 0.416 42.434 42.059 -0.068 0.000 1.097 44 L HN 0.298 nan 8.230 nan 0.000 0.485 45 G N 1.654 110.431 108.800 -0.038 0.000 2.160 45 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.251 45 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.251 45 G C 0.280 175.160 174.900 -0.034 0.000 1.008 45 G CA 0.351 45.433 45.100 -0.031 0.000 0.724 45 G HN 0.259 nan 8.290 nan 0.000 0.514 46 V N -2.818 117.066 119.914 -0.051 0.000 2.743 46 V HA 0.747 4.866 4.120 -0.001 0.000 0.301 46 V C 0.563 176.602 176.094 -0.092 0.000 1.057 46 V CA -1.241 61.026 62.300 -0.055 0.000 1.006 46 V CB 1.516 33.301 31.823 -0.064 0.000 1.024 46 V HN 0.333 nan 8.190 nan 0.000 0.473 47 E N 2.023 122.155 120.200 -0.112 0.000 2.392 47 E HA 0.450 4.799 4.350 -0.001 0.000 0.264 47 E C 0.168 176.528 176.600 -0.401 0.000 1.024 47 E CA 0.310 56.563 56.400 -0.245 0.000 0.903 47 E CB 0.982 30.522 29.700 -0.267 0.000 0.963 47 E HN 1.053 nan 8.360 nan 0.000 0.432 48 T N -0.873 113.429 114.554 -0.421 0.000 2.864 48 T HA 0.666 5.015 4.350 -0.001 0.000 0.299 48 T C -0.563 173.941 174.700 -0.326 0.000 1.166 48 T CA -0.875 61.012 62.100 -0.355 0.000 1.007 48 T CB 1.991 70.761 68.868 -0.162 0.000 1.219 48 T HN 0.329 nan 8.240 nan 0.000 0.506 49 S N -0.942 114.669 115.700 -0.149 0.000 2.567 49 S HA 0.630 5.099 4.470 -0.001 0.000 0.270 49 S C 1.109 175.742 174.600 0.055 0.000 1.152 49 S CA -0.049 58.153 58.200 0.002 0.000 0.835 49 S CB 0.923 64.216 63.200 0.155 0.000 1.115 49 S HN 1.510 nan 8.310 nan 0.000 0.459 50 A N 1.538 124.389 122.820 0.052 0.000 1.972 50 A HA 0.261 4.580 4.320 -0.001 0.000 0.219 50 A C 1.189 178.809 177.584 0.060 0.000 1.169 50 A CA 2.014 54.078 52.037 0.044 0.000 0.635 50 A CB -1.010 18.007 19.000 0.029 0.000 0.810 50 A HN 1.492 nan 8.150 nan 0.000 0.446 51 T N -4.227 110.378 114.554 0.085 0.000 2.865 51 T HA 0.641 4.990 4.350 -0.001 0.000 0.294 51 T C -0.495 174.268 174.700 0.104 0.000 1.119 51 T CA -0.860 61.282 62.100 0.069 0.000 1.007 51 T CB 0.972 69.858 68.868 0.031 0.000 1.225 51 T HN 0.070 nan 8.240 nan 0.000 0.515 52 L N 2.449 123.681 121.223 0.015 0.000 2.371 52 L HA 0.457 4.796 4.340 -0.001 0.000 0.272 52 L C -1.443 175.313 176.870 -0.191 0.000 1.124 52 L CA -1.777 53.000 54.840 -0.105 0.000 0.816 52 L CB 0.599 42.530 42.059 -0.214 0.000 1.129 52 L HN 0.639 nan 8.230 nan 0.000 0.448 53 P HA 0.086 nan 4.420 nan 0.000 0.289 53 P C -0.752 176.325 177.300 -0.371 0.000 1.299 53 P CA -0.707 62.218 63.100 -0.292 0.000 0.766 53 P CB 0.467 31.980 31.700 -0.311 0.000 1.226 54 E N -0.252 119.777 120.200 -0.286 0.000 2.465 54 E HA 0.094 4.443 4.350 -0.001 0.000 0.260 54 E C -0.501 175.760 176.600 -0.565 0.000 0.980 54 E CA -0.067 56.124 56.400 -0.348 0.000 0.927 54 E CB 0.035 29.584 29.700 -0.253 0.000 0.934 54 E HN 0.240 nan 8.360 nan 0.000 0.459 55 L N 4.671 125.560 121.223 -0.558 0.000 2.360 55 L HA 0.420 4.759 4.340 -0.001 0.000 0.271 55 L C 0.170 176.684 176.870 -0.594 0.000 1.057 55 L CA -0.799 53.733 54.840 -0.513 0.000 0.803 55 L CB 1.125 42.987 42.059 -0.328 0.000 1.207 55 L HN 0.585 nan 8.230 nan 0.000 0.445 56 H N -0.585 118.480 119.070 -0.009 0.000 2.949 56 H HA 0.160 4.716 4.556 -0.001 0.000 0.356 56 H C 0.424 175.763 175.328 0.018 0.000 1.212 56 H CA -0.473 55.578 56.048 0.005 0.000 1.136 56 H CB 1.933 31.704 29.762 0.016 0.000 1.869 56 H HN 0.607 nan 8.280 nan 0.000 0.556 57 S N -0.331 115.459 115.700 0.150 0.000 2.474 57 S HA -0.154 4.315 4.470 -0.001 0.000 0.235 57 S C 0.800 175.445 174.600 0.076 0.000 0.997 57 S CA 1.274 59.523 58.200 0.081 0.000 0.949 57 S CB -0.282 62.952 63.200 0.056 0.000 0.766 57 S HN 0.651 nan 8.310 nan 0.000 0.517 58 D N 0.601 121.059 120.400 0.097 0.000 2.339 58 D HA 0.122 4.761 4.640 -0.001 0.000 0.217 58 D C -0.239 176.117 176.300 0.094 0.000 1.050 58 D CA -0.168 53.878 54.000 0.076 0.000 0.856 58 D CB -0.407 40.426 40.800 0.055 0.000 0.922 58 D HN 0.247 nan 8.370 nan 0.000 0.518 59 D N 0.084 120.560 120.400 0.126 0.000 2.388 59 D HA 0.320 4.959 4.640 -0.001 0.000 0.254 59 D C -0.098 176.262 176.300 0.101 0.000 1.111 59 D CA -0.557 53.530 54.000 0.146 0.000 0.993 59 D CB 2.248 43.206 40.800 0.265 0.000 1.118 59 D HN -0.184 nan 8.370 nan 0.000 0.502 60 V N 1.390 121.355 119.914 0.085 0.000 2.555 60 V HA 0.340 4.460 4.120 -0.001 0.000 0.302 60 V C -0.130 175.989 176.094 0.042 0.000 1.038 60 V CA -0.819 61.499 62.300 0.031 0.000 0.887 60 V CB 2.018 33.830 31.823 -0.020 0.000 0.991 60 V HN 0.299 nan 8.190 nan 0.000 0.434 61 L N 5.620 126.844 121.223 0.002 0.000 2.325 61 L HA 0.582 4.921 4.340 -0.001 0.000 0.281 61 L C -1.292 175.510 176.870 -0.114 0.000 1.004 61 L CA -0.609 54.221 54.840 -0.018 0.000 0.823 61 L CB 1.486 43.539 42.059 -0.009 0.000 1.236 61 L HN 0.464 nan 8.230 nan 0.000 0.415 62 I N 6.326 126.755 120.570 -0.235 0.000 2.328 62 I HA 0.290 4.459 4.170 -0.001 0.000 0.287 62 I C 0.073 176.138 176.117 -0.088 0.000 1.012 62 I CA -0.588 60.560 61.300 -0.253 0.000 1.195 62 I CB 1.368 39.019 38.000 -0.580 0.000 1.350 62 I HN 0.469 nan 8.210 nan 0.000 0.464 63 L N 5.845 127.051 121.223 -0.028 0.000 2.315 63 L HA 0.477 4.816 4.340 -0.001 0.000 0.283 63 L C 0.849 177.745 176.870 0.043 0.000 1.089 63 L CA -0.138 54.714 54.840 0.019 0.000 0.833 63 L CB 0.860 42.928 42.059 0.015 0.000 1.170 63 L HN 0.774 nan 8.230 nan 0.000 0.442 64 A N 3.464 126.330 122.820 0.077 0.000 2.592 64 A HA 0.379 4.698 4.320 -0.001 0.000 0.290 64 A C 0.058 177.677 177.584 0.058 0.000 0.998 64 A CA -0.261 51.828 52.037 0.088 0.000 0.983 64 A CB 0.302 19.406 19.000 0.173 0.000 1.240 64 A HN 0.458 nan 8.150 nan 0.000 0.535 65 V N -1.396 118.541 119.914 0.039 0.000 2.904 65 V HA 0.547 4.666 4.120 -0.001 0.000 0.305 65 V C 0.094 176.191 176.094 0.005 0.000 1.067 65 V CA -1.316 60.996 62.300 0.021 0.000 1.044 65 V CB 0.827 32.658 31.823 0.013 0.000 1.050 65 V HN 0.404 nan 8.190 nan 0.000 0.475 66 K N 3.125 123.527 120.400 0.004 0.000 2.524 66 K HA 0.149 4.468 4.320 -0.001 0.000 0.279 66 K C -1.960 174.627 176.600 -0.022 0.000 0.993 66 K CA -1.448 54.840 56.287 0.001 0.000 1.030 66 K CB -0.308 32.201 32.500 0.014 0.000 0.891 66 K HN 0.540 nan 8.250 nan 0.000 0.488 67 P HA -0.244 nan 4.420 nan 0.000 0.216 67 P C 1.281 178.467 177.300 -0.190 0.000 1.150 67 P CA 1.504 64.493 63.100 -0.184 0.000 0.837 67 P CB 0.072 31.617 31.700 -0.258 0.000 0.786 68 Q N -0.461 119.366 119.800 0.046 0.000 2.291 68 Q HA -0.073 4.267 4.340 -0.001 0.000 0.205 68 Q C 0.209 176.253 176.000 0.073 0.000 0.970 68 Q CA 1.039 56.965 55.803 0.205 0.000 0.876 68 Q CB -0.736 28.123 28.738 0.201 0.000 0.935 68 Q HN 0.284 nan 8.270 nan 0.000 0.455 72 A N 1.523 124.197 122.820 -0.245 0.000 1.970 72 A HA 0.280 4.599 4.320 -0.001 0.000 0.216 72 A C 2.263 179.789 177.584 -0.097 0.000 1.170 72 A CA 1.639 53.595 52.037 -0.134 0.000 0.645 72 A CB -0.500 18.447 19.000 -0.087 0.000 0.816 72 A HN 0.363 nan 8.150 nan 0.000 0.447 73 A N -1.072 121.693 122.820 -0.092 0.000 1.978 73 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 73 A C 2.066 179.623 177.584 -0.046 0.000 1.170 73 A CA 1.786 53.791 52.037 -0.053 0.000 0.636 73 A CB -1.035 17.943 19.000 -0.036 0.000 0.810 73 A HN 0.589 nan 8.150 nan 0.000 0.448 74 C N -1.427 117.835 119.300 -0.063 0.000 2.696 74 C HA 0.184 4.643 4.460 -0.001 0.000 0.264 74 C C 2.340 177.314 174.990 -0.027 0.000 1.288 74 C CA 0.274 59.277 59.018 -0.026 0.000 1.717 74 C CB -1.023 26.730 27.740 0.022 0.000 1.893 74 C HN 0.719 nan 8.230 nan 0.000 0.577 75 K N 1.808 122.177 120.400 -0.052 0.000 2.077 75 K HA -0.209 4.110 4.320 -0.001 0.000 0.213 75 K C 0.905 177.492 176.600 -0.021 0.000 1.051 75 K CA 2.043 58.307 56.287 -0.039 0.000 0.929 75 K CB -0.071 32.400 32.500 -0.048 0.000 0.715 75 K HN 0.588 nan 8.250 nan 0.000 0.451 76 N N -0.750 117.935 118.700 -0.025 0.000 2.177 76 N HA 0.220 4.960 4.740 -0.001 0.000 0.218 76 N C -0.835 174.656 175.510 -0.031 0.000 1.182 76 N CA -0.270 52.766 53.050 -0.024 0.000 0.882 76 N CB 0.765 39.238 38.487 -0.024 0.000 1.052 76 N HN 0.024 nan 8.380 nan 0.000 0.519 77 I N 1.872 122.423 120.570 -0.033 0.000 2.598 77 I HA 0.009 4.178 4.170 -0.001 0.000 0.284 77 I C 0.105 176.195 176.117 -0.045 0.000 1.140 77 I CA 0.310 61.581 61.300 -0.047 0.000 1.420 77 I CB 0.415 38.390 38.000 -0.041 0.000 1.387 77 I HN -0.046 nan 8.210 nan 0.000 0.553 78 R N 4.039 124.500 120.500 -0.065 0.000 2.239 78 R HA 0.178 4.517 4.340 -0.001 0.000 0.332 78 R C 1.157 177.409 176.300 -0.080 0.000 0.988 78 R CA -0.299 55.765 56.100 -0.059 0.000 0.859 78 R CB 0.921 31.186 30.300 -0.058 0.000 1.148 78 R HN 0.707 nan 8.270 nan 0.000 0.482 79 T N -0.833 113.687 114.554 -0.057 0.000 3.023 79 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 79 T C 0.734 175.400 174.700 -0.055 0.000 1.093 79 T CA 0.100 62.164 62.100 -0.061 0.000 1.129 79 T CB -0.162 68.688 68.868 -0.031 0.000 0.899 79 T HN 0.628 nan 8.240 nan 0.000 0.491 80 N N 1.499 120.176 118.700 -0.039 0.000 2.721 80 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 80 N C 1.013 176.530 175.510 0.010 0.000 1.072 80 N CA 1.248 54.290 53.050 -0.013 0.000 0.710 80 N CB -1.751 36.724 38.487 -0.020 0.000 0.993 80 N HN 1.037 nan 8.380 nan 0.000 0.547 81 G N -2.247 106.556 108.800 0.005 0.000 2.159 81 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.256 81 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.256 81 G C 0.370 175.282 174.900 0.019 0.000 0.977 81 G CA 0.859 45.967 45.100 0.014 0.000 0.652 81 G HN 1.193 nan 8.290 nan 0.000 0.531 82 A N -0.304 122.525 122.820 0.016 0.000 2.507 82 A HA 0.549 4.868 4.320 -0.001 0.000 0.235 82 A C 0.726 178.321 177.584 0.019 0.000 1.070 82 A CA 0.510 52.562 52.037 0.026 0.000 0.768 82 A CB 0.385 19.396 19.000 0.019 0.000 1.011 82 A HN 1.679 nan 8.150 nan 0.000 0.502 83 L N 3.103 124.341 121.223 0.025 0.000 2.410 83 L HA 0.407 4.747 4.340 -0.001 0.000 0.273 83 L C -0.261 176.612 176.870 0.004 0.000 1.144 83 L CA 0.590 55.440 54.840 0.018 0.000 0.863 83 L CB 0.423 42.497 42.059 0.025 0.000 1.140 83 L HN 0.374 nan 8.230 nan 0.000 0.463 84 V N 6.638 126.552 119.914 -0.000 0.000 2.435 84 V HA 0.453 4.572 4.120 -0.001 0.000 0.290 84 V C -0.134 175.950 176.094 -0.017 0.000 1.030 84 V CA -0.646 61.647 62.300 -0.013 0.000 0.881 84 V CB 1.453 33.272 31.823 -0.007 0.000 0.983 84 V HN 0.556 nan 8.190 nan 0.000 0.445 85 L N 3.576 124.774 121.223 -0.042 0.000 2.334 85 L HA 0.682 5.021 4.340 -0.001 0.000 0.276 85 L C 0.111 176.955 176.870 -0.044 0.000 1.014 85 L CA 0.257 55.069 54.840 -0.046 0.000 0.815 85 L CB 2.032 44.048 42.059 -0.072 0.000 1.268 85 L HN 0.693 nan 8.230 nan 0.000 0.428 86 S N 0.702 116.381 115.700 -0.035 0.000 2.502 86 S HA 0.530 4.999 4.470 -0.001 0.000 0.304 86 S C 0.343 174.924 174.600 -0.032 0.000 1.097 86 S CA -0.537 57.647 58.200 -0.026 0.000 1.045 86 S CB 1.361 64.549 63.200 -0.021 0.000 1.019 86 S HN 0.482 nan 8.310 nan 0.000 0.481 87 V N 2.698 122.602 119.914 -0.017 0.000 3.542 87 V HA 0.638 4.757 4.120 -0.001 0.000 0.296 87 V C 0.710 176.793 176.094 -0.019 0.000 1.364 87 V CA 0.203 62.493 62.300 -0.017 0.000 1.118 87 V CB -0.622 31.206 31.823 0.009 0.000 0.972 87 V HN 0.846 nan 8.190 nan 0.000 0.430 88 A N 1.253 124.059 122.820 -0.023 0.000 2.366 88 A HA 0.802 5.122 4.320 -0.001 0.000 0.272 88 A C 0.773 178.330 177.584 -0.045 0.000 1.135 88 A CA 0.315 52.333 52.037 -0.032 0.000 0.804 88 A CB 0.272 19.247 19.000 -0.042 0.000 1.064 88 A HN 1.246 nan 8.150 nan 0.000 0.499 89 A N 1.722 124.524 122.820 -0.031 0.000 2.483 89 A HA 0.490 4.809 4.320 -0.001 0.000 0.238 89 A C 1.612 179.184 177.584 -0.019 0.000 1.070 89 A CA 0.639 52.666 52.037 -0.016 0.000 0.770 89 A CB -0.513 18.498 19.000 0.019 0.000 1.008 89 A HN 2.729 nan 8.150 nan 0.000 0.497 90 G N 0.045 108.857 108.800 0.019 0.000 2.168 90 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.263 90 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.263 90 G C -0.033 174.881 174.900 0.023 0.000 0.977 90 G CA 0.671 45.826 45.100 0.091 0.000 0.659 90 G HN 0.934 nan 8.290 nan 0.000 0.533 91 L N 2.083 123.259 121.223 -0.078 0.000 2.294 91 L HA 0.548 4.887 4.340 -0.001 0.000 0.283 91 L C 1.035 177.851 176.870 -0.090 0.000 1.015 91 L CA -0.326 54.444 54.840 -0.117 0.000 0.831 91 L CB 1.720 43.682 42.059 -0.161 0.000 1.217 91 L HN 0.341 nan 8.230 nan 0.000 0.420 92 S N 1.899 117.553 115.700 -0.077 0.000 2.600 92 S HA 0.189 4.658 4.470 -0.001 0.000 0.265 92 S C 1.308 175.867 174.600 -0.068 0.000 1.325 92 S CA -0.792 57.367 58.200 -0.068 0.000 1.002 92 S CB 1.575 64.744 63.200 -0.051 0.000 0.921 92 S HN 0.302 nan 8.310 nan 0.000 0.554 93 V N 2.862 122.771 119.914 -0.009 0.000 2.324 93 V HA -0.124 3.995 4.120 -0.001 0.000 0.250 93 V C 2.758 178.836 176.094 -0.026 0.000 1.060 93 V CA 2.444 64.755 62.300 0.018 0.000 1.042 93 V CB -1.851 30.048 31.823 0.126 0.000 0.650 93 V HN 1.067 nan 8.190 nan 0.000 0.450 94 G N -0.682 108.102 108.800 -0.028 0.000 2.421 94 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 94 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 94 G C 1.696 176.524 174.900 -0.119 0.000 1.171 94 G CA 1.547 46.618 45.100 -0.048 0.000 0.775 94 G HN 0.463 nan 8.290 nan 0.000 0.543 95 T N 1.413 115.856 114.554 -0.185 0.000 2.684 95 T HA -0.067 4.282 4.350 -0.001 0.000 0.267 95 T C 2.440 176.760 174.700 -0.634 0.000 1.036 95 T CA 1.064 62.921 62.100 -0.406 0.000 1.148 95 T CB -0.256 68.380 68.868 -0.386 0.000 0.863 95 T HN 0.148 nan 8.240 nan 0.000 0.436 96 L N 0.797 121.791 121.223 -0.381 0.000 2.012 96 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 96 L C 2.885 179.685 176.870 -0.116 0.000 1.073 96 L CA 1.378 56.083 54.840 -0.226 0.000 0.748 96 L CB -0.681 41.323 42.059 -0.092 0.000 0.891 96 L HN 0.292 nan 8.230 nan 0.000 0.431 97 S N -0.360 115.286 115.700 -0.090 0.000 2.383 97 S HA -0.202 4.267 4.470 -0.001 0.000 0.229 97 S C 2.142 176.730 174.600 -0.020 0.000 1.030 97 S CA 1.227 59.407 58.200 -0.035 0.000 1.002 97 S CB -0.112 63.074 63.200 -0.023 0.000 0.829 97 S HN 0.293 nan 8.310 nan 0.000 0.467 98 R N -0.819 119.646 120.500 -0.059 0.000 2.083 98 R HA -0.087 4.252 4.340 -0.001 0.000 0.237 98 R C 2.142 178.518 176.300 0.128 0.000 1.137 98 R CA 1.875 57.978 56.100 0.005 0.000 0.951 98 R CB -0.522 29.761 30.300 -0.028 0.000 0.851 98 R HN 0.488 nan 8.270 nan 0.000 0.434 99 Y N 0.418 120.721 120.300 0.006 0.000 2.333 99 Y HA -0.086 4.464 4.550 -0.001 0.000 0.290 99 Y C 1.889 177.786 175.900 -0.005 0.000 1.144 99 Y CA 0.716 58.816 58.100 0.001 0.000 1.228 99 Y CB -0.285 38.171 38.460 -0.007 0.000 0.985 99 Y HN 0.044 nan 8.280 nan 0.000 0.542 100 L N -1.411 119.903 121.223 0.151 0.000 2.607 100 L HA 0.264 4.603 4.340 -0.001 0.000 0.228 100 L C 1.551 178.450 176.870 0.047 0.000 1.123 100 L CA 0.608 55.494 54.840 0.077 0.000 0.890 100 L CB -0.238 41.850 42.059 0.050 0.000 1.103 100 L HN 0.324 nan 8.230 nan 0.000 0.468 101 G N -0.167 108.666 108.800 0.055 0.000 2.141 101 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.242 101 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.242 101 G C 0.805 175.719 174.900 0.024 0.000 0.982 101 G CA 0.064 45.185 45.100 0.036 0.000 0.662 101 G HN 0.609 nan 8.290 nan 0.000 0.527 102 G N -2.167 106.645 108.800 0.021 0.000 2.480 102 G HA2 0.131 4.090 3.960 -0.001 0.000 0.193 102 G HA3 0.131 4.090 3.960 -0.001 0.000 0.193 102 G C 0.654 175.559 174.900 0.009 0.000 1.004 102 G CA 1.042 46.150 45.100 0.013 0.000 0.696 102 G HN 1.886 nan 8.290 nan 0.000 0.478 103 T N 1.229 115.788 114.554 0.009 0.000 2.933 103 T HA 0.350 4.699 4.350 -0.001 0.000 0.306 103 T C 1.399 176.102 174.700 0.005 0.000 1.045 103 T CA 0.632 62.736 62.100 0.007 0.000 1.143 103 T CB 0.367 69.239 68.868 0.006 0.000 1.003 103 T HN 0.212 nan 8.240 nan 0.000 0.540 104 R N 3.295 123.798 120.500 0.005 0.000 2.397 104 R HA 0.150 4.489 4.340 -0.001 0.000 0.241 104 R C 0.973 177.276 176.300 0.004 0.000 0.914 104 R CA -0.074 56.029 56.100 0.005 0.000 1.071 104 R CB -0.018 30.285 30.300 0.005 0.000 1.116 104 R HN 0.547 nan 8.270 nan 0.000 0.524 105 R N 1.549 122.051 120.500 0.005 0.000 4.164 105 R HA 0.271 4.610 4.340 -0.001 0.000 0.195 105 R C -0.732 175.573 176.300 0.008 0.000 1.712 105 R CA 0.181 56.284 56.100 0.005 0.000 1.457 105 R CB -0.607 29.698 30.300 0.007 0.000 1.387 105 R HN -0.019 nan 8.270 nan 0.000 0.785 106 I N 1.701 122.277 120.570 0.009 0.000 2.533 106 I HA 0.287 4.456 4.170 -0.001 0.000 0.290 106 I C -0.811 175.316 176.117 0.017 0.000 1.056 106 I CA -1.114 60.192 61.300 0.011 0.000 1.057 106 I CB 2.453 40.459 38.000 0.010 0.000 1.240 106 I HN -0.078 nan 8.210 nan 0.000 0.423 107 V N 6.062 125.987 119.914 0.019 0.000 2.487 107 V HA 0.482 4.601 4.120 -0.001 0.000 0.298 107 V C 0.020 176.106 176.094 -0.014 0.000 1.028 107 V CA -0.688 61.624 62.300 0.020 0.000 0.860 107 V CB 1.892 33.751 31.823 0.060 0.000 0.991 107 V HN 0.643 nan 8.190 nan 0.000 0.427 108 R N 2.530 123.026 120.500 -0.007 0.000 2.457 108 R HA 0.812 5.151 4.340 -0.001 0.000 0.284 108 R C -0.936 175.303 176.300 -0.103 0.000 1.024 108 R CA -0.341 55.745 56.100 -0.023 0.000 1.025 108 R CB 1.946 32.270 30.300 0.039 0.000 1.063 108 R HN 0.552 nan 8.270 nan 0.000 0.493 112 N N -2.181 116.495 118.700 -0.041 0.000 2.571 112 N HA 0.353 5.093 4.740 -0.001 0.000 0.273 112 N C 0.686 176.180 175.510 -0.027 0.000 1.340 112 N CA 0.027 53.050 53.050 -0.045 0.000 0.789 112 N CB 0.693 39.139 38.487 -0.069 0.000 1.514 112 N HN 0.465 nan 8.380 nan 0.000 0.499 113 T N -3.791 110.752 114.554 -0.019 0.000 2.867 113 T HA 0.061 4.411 4.350 -0.001 0.000 0.268 113 T C -1.196 173.513 174.700 0.015 0.000 1.057 113 T CA 1.010 63.115 62.100 0.009 0.000 1.136 113 T CB -1.250 67.644 68.868 0.043 0.000 0.874 113 T HN 0.394 nan 8.240 nan 0.000 0.466 114 P HA 0.108 nan 4.420 nan 0.000 0.231 114 P C 1.683 178.986 177.300 0.005 0.000 1.158 114 P CA 0.794 63.902 63.100 0.012 0.000 0.763 114 P CB -0.674 31.023 31.700 -0.004 0.000 0.805 115 G N 0.522 109.320 108.800 -0.003 0.000 2.448 115 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 115 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 115 G C 1.374 176.274 174.900 -0.001 0.000 1.127 115 G CA 0.383 45.482 45.100 -0.002 0.000 0.766 115 G HN 0.278 nan 8.290 nan 0.000 0.552 116 K N 0.122 120.521 120.400 -0.001 0.000 2.218 116 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 116 K C 1.768 178.367 176.600 -0.002 0.000 1.046 116 K CA 1.318 57.601 56.287 -0.006 0.000 0.933 116 K CB -0.223 32.275 32.500 -0.003 0.000 0.728 116 K HN 0.690 nan 8.250 nan 0.000 0.454 117 I N -4.838 115.736 120.570 0.006 0.000 3.833 117 I HA 0.390 4.559 4.170 -0.001 0.000 0.328 117 I C 0.501 176.625 176.117 0.011 0.000 1.554 117 I CA -0.217 61.088 61.300 0.008 0.000 1.116 117 I CB 0.887 38.895 38.000 0.014 0.000 1.182 117 I HN 0.108 nan 8.210 nan 0.000 0.459 118 G N 2.201 111.006 108.800 0.009 0.000 2.148 118 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 118 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 118 G C 0.179 175.087 174.900 0.014 0.000 0.981 118 G CA 0.415 45.522 45.100 0.012 0.000 0.670 118 G HN 0.457 nan 8.290 nan 0.000 0.528 119 L N 1.009 122.240 121.223 0.012 0.000 3.209 119 L HA 0.466 4.805 4.340 -0.001 0.000 0.279 119 L C 1.491 178.363 176.870 0.004 0.000 1.301 119 L CA -0.153 54.694 54.840 0.012 0.000 1.004 119 L CB 0.411 42.480 42.059 0.016 0.000 1.402 119 L HN 0.284 nan 8.230 nan 0.000 0.577 120 G N 0.008 108.808 108.800 0.000 0.000 2.599 120 G HA2 0.455 4.414 3.960 -0.001 0.000 0.264 120 G HA3 0.455 4.414 3.960 -0.001 0.000 0.264 120 G C -0.594 174.298 174.900 -0.013 0.000 1.200 120 G CA -0.186 44.907 45.100 -0.011 0.000 0.896 120 G HN -0.070 nan 8.290 nan 0.000 0.536 121 V N 0.341 120.240 119.914 -0.026 0.000 2.483 121 V HA 0.497 4.616 4.120 -0.001 0.000 0.297 121 V C -0.292 175.773 176.094 -0.049 0.000 1.027 121 V CA -0.673 61.608 62.300 -0.031 0.000 0.855 121 V CB 1.741 33.546 31.823 -0.030 0.000 0.995 121 V HN 0.714 nan 8.190 nan 0.000 0.424 122 S N 3.196 118.858 115.700 -0.064 0.000 2.596 122 S HA 0.664 5.133 4.470 -0.001 0.000 0.318 122 S C 0.503 175.013 174.600 -0.150 0.000 1.097 122 S CA -0.437 57.703 58.200 -0.101 0.000 1.080 122 S CB 1.665 64.802 63.200 -0.106 0.000 0.991 122 S HN 1.025 nan 8.310 nan 0.000 0.471 126 A N 4.919 127.315 122.820 -0.707 0.000 2.475 126 A HA 0.712 5.031 4.320 -0.001 0.000 0.301 126 A C -1.097 175.966 177.584 -0.869 0.000 1.059 126 A CA -0.897 50.809 52.037 -0.551 0.000 0.710 126 A CB 1.578 20.545 19.000 -0.054 0.000 1.288 126 A HN 0.624 nan 8.150 nan 0.000 0.408 127 E N 0.748 120.703 120.200 -0.409 0.000 2.422 127 E HA 0.213 4.562 4.350 -0.001 0.000 0.260 127 E C 1.504 178.032 176.600 -0.119 0.000 1.108 127 E CA 0.549 56.859 56.400 -0.150 0.000 0.943 127 E CB 0.782 30.493 29.700 0.018 0.000 0.961 127 E HN 0.769 nan 8.360 nan 0.000 0.443 128 A N 2.655 125.445 122.820 -0.049 0.000 1.986 128 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 128 A C 1.748 179.306 177.584 -0.044 0.000 1.171 128 A CA 2.038 54.049 52.037 -0.043 0.000 0.640 128 A CB -0.614 18.380 19.000 -0.010 0.000 0.811 128 A HN 0.719 nan 8.150 nan 0.000 0.451 129 E N -0.107 120.075 120.200 -0.030 0.000 2.409 129 E HA -0.015 4.335 4.350 -0.001 0.000 0.198 129 E C -0.153 176.428 176.600 -0.032 0.000 1.024 129 E CA 0.631 57.017 56.400 -0.023 0.000 0.861 129 E CB -0.496 29.198 29.700 -0.010 0.000 0.788 129 E HN 0.310 nan 8.360 nan 0.000 0.521 130 V N 3.129 123.014 119.914 -0.048 0.000 2.461 130 V HA 0.055 4.175 4.120 -0.001 0.000 0.275 130 V C 0.615 176.673 176.094 -0.062 0.000 1.047 130 V CA -0.319 61.955 62.300 -0.045 0.000 0.955 130 V CB 1.210 33.009 31.823 -0.040 0.000 0.988 130 V HN 0.304 nan 8.190 nan 0.000 0.471 131 S N 4.126 119.796 115.700 -0.050 0.000 2.589 131 S HA 0.161 4.630 4.470 -0.001 0.000 0.265 131 S C 0.944 175.490 174.600 -0.090 0.000 1.342 131 S CA -0.385 57.779 58.200 -0.060 0.000 1.005 131 S CB 0.895 64.071 63.200 -0.041 0.000 0.909 131 S HN 0.683 nan 8.310 nan 0.000 0.555 132 E N 1.211 121.349 120.200 -0.102 0.000 2.106 132 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 132 E C 2.346 178.877 176.600 -0.116 0.000 0.984 132 E CA 1.814 58.129 56.400 -0.142 0.000 0.806 132 E CB -1.069 28.555 29.700 -0.126 0.000 0.750 132 E HN 0.981 nan 8.360 nan 0.000 0.458 133 T N -0.270 114.242 114.554 -0.071 0.000 2.777 133 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 133 T C 1.490 176.176 174.700 -0.024 0.000 1.040 133 T CA 1.317 63.391 62.100 -0.043 0.000 1.141 133 T CB -0.203 68.648 68.868 -0.028 0.000 0.868 133 T HN -0.119 nan 8.240 nan 0.000 0.444 134 D N 1.488 121.876 120.400 -0.020 0.000 2.117 134 D HA -0.032 4.607 4.640 -0.001 0.000 0.197 134 D C 2.485 178.804 176.300 0.031 0.000 0.987 134 D CA 0.939 54.945 54.000 0.010 0.000 0.829 134 D CB -0.287 40.518 40.800 0.009 0.000 0.961 134 D HN 0.476 nan 8.370 nan 0.000 0.460 135 R N 0.240 120.719 120.500 -0.035 0.000 2.091 135 R HA -0.083 4.256 4.340 -0.001 0.000 0.238 135 R C 2.389 178.700 176.300 0.017 0.000 1.136 135 R CA 1.121 57.181 56.100 -0.068 0.000 0.959 135 R CB -0.184 29.804 30.300 -0.520 0.000 0.856 135 R HN 0.104 nan 8.270 nan 0.000 0.437 136 R N 0.911 121.384 120.500 -0.046 0.000 2.092 136 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 136 R C 2.165 178.514 176.300 0.081 0.000 1.119 136 R CA 1.248 57.351 56.100 0.004 0.000 0.970 136 R CB -0.159 30.123 30.300 -0.030 0.000 0.864 136 R HN 0.176 nan 8.270 nan 0.000 0.440 137 I N 0.472 121.088 120.570 0.076 0.000 2.179 137 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 137 I C 2.497 178.692 176.117 0.129 0.000 1.088 137 I CA 1.407 62.768 61.300 0.102 0.000 1.357 137 I CB -0.342 37.708 38.000 0.083 0.000 1.051 137 I HN 0.296 nan 8.210 nan 0.000 0.409 138 A N 0.148 123.055 122.820 0.145 0.000 1.902 138 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 138 A C 1.974 179.669 177.584 0.185 0.000 1.181 138 A CA 2.272 54.397 52.037 0.147 0.000 0.623 138 A CB -0.790 18.324 19.000 0.190 0.000 0.818 138 A HN 0.459 nan 8.150 nan 0.000 0.443 139 D N -0.915 119.674 120.400 0.315 0.000 2.104 139 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 139 D C 2.204 178.616 176.300 0.186 0.000 0.994 139 D CA 1.252 55.455 54.000 0.338 0.000 0.830 139 D CB 0.031 41.091 40.800 0.434 0.000 0.959 139 D HN 0.183 nan 8.370 nan 0.000 0.452 140 R N 0.206 120.801 120.500 0.159 0.000 2.081 140 R HA 0.005 4.345 4.340 -0.001 0.000 0.235 140 R C 1.256 177.632 176.300 0.126 0.000 1.131 140 R CA 0.292 56.479 56.100 0.146 0.000 0.960 140 R CB -0.820 29.580 30.300 0.167 0.000 0.856 140 R HN 0.361 nan 8.270 nan 0.000 0.436 144 S N 0.722 116.447 115.700 0.042 0.000 2.469 144 S HA -0.089 4.381 4.470 -0.001 0.000 0.238 144 S C 1.597 176.212 174.600 0.025 0.000 0.998 144 S CA 1.141 59.364 58.200 0.039 0.000 0.957 144 S CB -0.220 62.993 63.200 0.023 0.000 0.764 144 S HN 0.189 nan 8.310 nan 0.000 0.514 145 V N -3.495 116.429 119.914 0.018 0.000 3.477 145 V HA 0.776 4.895 4.120 -0.001 0.000 0.297 145 V C 0.782 176.882 176.094 0.010 0.000 1.433 145 V CA 0.129 62.436 62.300 0.011 0.000 1.052 145 V CB -0.340 31.486 31.823 0.004 0.000 0.895 145 V HN 0.764 nan 8.190 nan 0.000 0.438 146 G N 0.566 109.376 108.800 0.016 0.000 2.403 146 G HA2 0.278 4.237 3.960 -0.001 0.000 0.223 146 G HA3 0.278 4.237 3.960 -0.001 0.000 0.223 146 G C -1.629 173.283 174.900 0.021 0.000 1.287 146 G CA -0.265 44.844 45.100 0.016 0.000 0.982 146 G HN 0.527 nan 8.290 nan 0.000 0.471 147 L N 1.736 122.969 121.223 0.016 0.000 2.371 147 L HA 0.721 5.060 4.340 -0.001 0.000 0.272 147 L C 0.982 177.858 176.870 0.009 0.000 1.124 147 L CA 0.538 55.392 54.840 0.024 0.000 0.816 147 L CB 1.208 43.280 42.059 0.023 0.000 1.129 147 L HN 1.057 nan 8.230 nan 0.000 0.448 148 T N 1.975 116.546 114.554 0.029 0.000 2.888 148 T HA 0.598 4.947 4.350 -0.001 0.000 0.284 148 T C -0.593 174.115 174.700 0.013 0.000 1.017 148 T CA -0.759 61.333 62.100 -0.015 0.000 1.022 148 T CB 1.588 70.463 68.868 0.012 0.000 1.013 148 T HN 0.620 nan 8.240 nan 0.000 0.465 149 V N 4.136 124.003 119.914 -0.078 0.000 2.398 149 V HA 0.464 4.583 4.120 -0.001 0.000 0.282 149 V C -1.569 174.479 176.094 -0.077 0.000 1.014 149 V CA -1.071 61.225 62.300 -0.006 0.000 0.838 149 V CB 0.209 32.032 31.823 0.000 0.000 1.018 149 V HN 0.944 nan 8.190 nan 0.000 0.432 150 W N 6.087 127.402 121.300 0.025 0.000 2.218 150 W HA 0.599 5.259 4.660 -0.001 0.000 0.326 150 W C -0.070 176.480 176.519 0.052 0.000 1.276 150 W CA -0.161 57.203 57.345 0.032 0.000 1.210 150 W CB 0.900 30.366 29.460 0.011 0.000 1.143 150 W HN 0.384 nan 8.180 nan 0.000 0.563 151 L N 3.155 124.557 121.223 0.299 0.000 2.346 151 L HA 0.321 4.661 4.340 -0.001 0.000 0.274 151 L C 0.585 177.657 176.870 0.337 0.000 1.007 151 L CA -0.891 54.097 54.840 0.248 0.000 0.818 151 L CB 1.721 43.885 42.059 0.175 0.000 1.284 151 L HN 0.368 nan 8.230 nan 0.000 0.424 152 D N -0.173 120.370 120.400 0.238 0.000 2.249 152 D HA -0.040 4.600 4.640 -0.001 0.000 0.205 152 D C 0.049 176.516 176.300 0.279 0.000 0.962 152 D CA 1.237 55.375 54.000 0.230 0.000 0.860 152 D CB 0.415 41.295 40.800 0.134 0.000 0.955 152 D HN 0.423 nan 8.370 nan 0.000 0.505 153 D N 0.096 120.594 120.400 0.163 0.000 2.593 153 D HA 0.043 4.683 4.640 -0.001 0.000 0.251 153 D C 0.644 176.783 176.300 -0.268 0.000 1.140 153 D CA -0.339 53.658 54.000 -0.004 0.000 0.855 153 D CB 1.977 42.775 40.800 -0.004 0.000 1.267 153 D HN -0.170 nan 8.370 nan 0.000 0.532 154 E N 2.262 122.007 120.200 -0.757 0.000 2.130 154 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 154 E C 0.986 177.322 176.600 -0.441 0.000 0.998 154 E CA 1.046 56.858 56.400 -0.980 0.000 0.806 154 E CB 0.385 29.474 29.700 -1.017 0.000 0.738 154 E HN 0.440 nan 8.360 nan 0.000 0.459 155 E N 0.994 121.045 120.200 -0.248 0.000 2.171 155 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 155 E C 0.637 177.200 176.600 -0.062 0.000 0.997 155 E CA 0.929 57.283 56.400 -0.077 0.000 0.810 155 E CB -0.053 29.652 29.700 0.008 0.000 0.738 155 E HN 0.270 nan 8.360 nan 0.000 0.467 159 G N 2.886 111.745 108.800 0.098 0.000 2.446 159 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 159 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 159 G C 1.601 176.524 174.900 0.039 0.000 1.168 159 G CA 1.242 46.379 45.100 0.062 0.000 0.771 159 G HN 0.172 nan 8.290 nan 0.000 0.551 160 I N 1.372 121.947 120.570 0.008 0.000 2.118 160 I HA -0.182 3.987 4.170 -0.001 0.000 0.241 160 I C 2.955 179.066 176.117 -0.010 0.000 1.070 160 I CA 1.837 63.130 61.300 -0.012 0.000 1.327 160 I CB -1.556 36.418 38.000 -0.044 0.000 1.034 160 I HN 0.131 nan 8.210 nan 0.000 0.405 161 T N 0.853 115.406 114.554 -0.002 0.000 2.665 161 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 161 T C 1.856 176.571 174.700 0.024 0.000 1.035 161 T CA 1.779 63.883 62.100 0.007 0.000 1.151 161 T CB -0.797 68.098 68.868 0.045 0.000 0.862 161 T HN 0.580 nan 8.240 nan 0.000 0.438 162 G N 0.715 109.557 108.800 0.070 0.000 2.448 162 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.219 162 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.219 162 G C 1.296 176.295 174.900 0.165 0.000 1.127 162 G CA 0.440 45.616 45.100 0.127 0.000 0.766 162 G HN 0.377 nan 8.290 nan 0.000 0.552 163 I N 1.126 121.745 120.570 0.082 0.000 3.025 163 I HA 0.018 4.187 4.170 -0.001 0.000 0.236 163 I C 2.841 178.937 176.117 -0.035 0.000 1.063 163 I CA 1.577 62.922 61.300 0.075 0.000 1.476 163 I CB -1.104 36.935 38.000 0.064 0.000 1.331 163 I HN 0.278 nan 8.210 nan 0.000 0.457 164 S N 0.459 116.128 115.700 -0.053 0.000 2.486 164 S HA 0.114 4.584 4.470 -0.001 0.000 0.220 164 S C 1.939 176.458 174.600 -0.134 0.000 1.011 164 S CA 0.485 58.630 58.200 -0.093 0.000 0.921 164 S CB -0.410 62.757 63.200 -0.055 0.000 0.785 164 S HN 0.389 nan 8.310 nan 0.000 0.517 165 G N 1.842 110.572 108.800 -0.117 0.000 2.425 165 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.213 165 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.213 165 G C 1.475 176.272 174.900 -0.171 0.000 1.201 165 G CA 0.794 45.827 45.100 -0.111 0.000 0.799 165 G HN 0.558 nan 8.290 nan 0.000 0.534 166 S N 0.796 116.361 115.700 -0.226 0.000 2.527 166 S HA 0.076 4.546 4.470 -0.001 0.000 0.222 166 S C 2.381 176.457 174.600 -0.872 0.000 0.985 166 S CA 0.684 58.658 58.200 -0.377 0.000 0.921 166 S CB -0.073 62.993 63.200 -0.223 0.000 0.772 166 S HN 0.512 nan 8.310 nan 0.000 0.529 167 G N 2.993 111.299 108.800 -0.823 0.000 2.469 167 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.219 167 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.219 167 G C -0.840 173.671 174.900 -0.649 0.000 1.150 167 G CA 0.756 45.325 45.100 -0.884 0.000 0.763 167 G HN 0.420 nan 8.290 nan 0.000 0.561 168 P HA -0.084 nan 4.420 nan 0.000 0.216 168 P C 2.276 179.054 177.300 -0.869 0.000 1.153 168 P CA 1.968 64.658 63.100 -0.682 0.000 0.858 168 P CB -0.161 31.258 31.700 -0.469 0.000 0.789 169 A N -1.143 121.421 122.820 -0.426 0.000 1.917 169 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 169 A C 1.968 179.574 177.584 0.037 0.000 1.182 169 A CA 1.793 53.787 52.037 -0.072 0.000 0.633 169 A CB -1.973 17.034 19.000 0.011 0.000 0.819 169 A HN 0.130 nan 8.150 nan 0.000 0.448 170 Y N -0.052 120.184 120.300 -0.107 0.000 2.145 170 Y HA -0.141 4.408 4.550 -0.002 0.000 0.286 170 Y C 2.655 178.541 175.900 -0.024 0.000 1.145 170 Y CA 0.540 58.606 58.100 -0.056 0.000 1.148 170 Y CB -1.521 36.892 38.460 -0.078 0.000 0.981 170 Y HN 0.090 nan 8.280 nan 0.000 0.507 171 V N -0.310 119.573 119.914 -0.052 0.000 2.343 171 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 171 V C 2.221 178.220 176.094 -0.159 0.000 1.051 171 V CA 1.688 63.899 62.300 -0.149 0.000 1.036 171 V CB -1.023 30.626 31.823 -0.290 0.000 0.654 171 V HN 0.163 nan 8.190 nan 0.000 0.451 172 F N -0.316 119.609 119.950 -0.041 0.000 2.095 172 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 172 F C 2.374 178.156 175.800 -0.029 0.000 1.104 172 F CA 1.471 59.431 58.000 -0.067 0.000 1.232 172 F CB -1.512 37.470 39.000 -0.030 0.000 0.987 172 F HN 0.209 nan 8.300 nan 0.000 0.475 173 Y N 0.472 120.843 120.300 0.119 0.000 2.165 173 Y HA -0.206 4.343 4.550 -0.002 0.000 0.286 173 Y C 2.103 178.006 175.900 0.005 0.000 1.155 173 Y CA 1.615 59.752 58.100 0.061 0.000 1.164 173 Y CB -0.450 38.054 38.460 0.074 0.000 0.978 173 Y HN 0.023 nan 8.280 nan 0.000 0.513 174 L N -0.790 120.485 121.223 0.087 0.000 2.131 174 L HA -0.162 4.177 4.340 -0.001 0.000 0.206 174 L C 2.391 179.162 176.870 -0.164 0.000 1.087 174 L CA 0.684 55.535 54.840 0.018 0.000 0.767 174 L CB -0.486 41.697 42.059 0.206 0.000 0.917 174 L HN 0.273 nan 8.230 nan 0.000 0.441 175 L N -0.085 120.869 121.223 -0.449 0.000 2.042 175 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 175 L C 2.229 178.960 176.870 -0.231 0.000 1.076 175 L CA 1.631 56.129 54.840 -0.570 0.000 0.749 175 L CB -0.429 41.342 42.059 -0.481 0.000 0.893 175 L HN 0.302 nan 8.230 nan 0.000 0.432 176 D N -0.409 119.888 120.400 -0.173 0.000 2.117 176 D HA -0.171 4.468 4.640 -0.001 0.000 0.198 176 D C 2.157 178.359 176.300 -0.164 0.000 0.982 176 D CA 1.258 55.171 54.000 -0.146 0.000 0.828 176 D CB 0.111 40.827 40.800 -0.140 0.000 0.967 176 D HN 0.263 nan 8.370 nan 0.000 0.464 177 A N 0.078 122.754 122.820 -0.241 0.000 1.892 177 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 177 A C 2.154 179.703 177.584 -0.058 0.000 1.188 177 A CA 1.522 53.437 52.037 -0.203 0.000 0.631 177 A CB -0.963 17.881 19.000 -0.259 0.000 0.822 177 A HN 0.395 nan 8.150 nan 0.000 0.447 178 L N -0.371 120.861 121.223 0.014 0.000 2.109 178 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 178 L C 2.542 179.444 176.870 0.054 0.000 1.086 178 L CA 2.458 57.354 54.840 0.094 0.000 0.760 178 L CB -0.701 41.513 42.059 0.259 0.000 0.910 178 L HN 0.635 nan 8.230 nan 0.000 0.437 179 Q N -0.584 119.223 119.800 0.011 0.000 2.084 179 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 179 Q C 1.925 177.934 176.000 0.016 0.000 0.978 179 Q CA 2.217 58.022 55.803 0.003 0.000 0.844 179 Q CB -0.145 28.574 28.738 -0.030 0.000 0.898 179 Q HN 0.678 nan 8.270 nan 0.000 0.426 180 N N -0.239 118.456 118.700 -0.008 0.000 2.166 180 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 180 N C 1.728 177.257 175.510 0.031 0.000 1.019 180 N CA 0.895 53.945 53.050 -0.000 0.000 0.856 180 N CB -0.129 38.337 38.487 -0.035 0.000 0.993 180 N HN 0.321 nan 8.380 nan 0.000 0.426 181 A N 1.003 123.847 122.820 0.041 0.000 1.933 181 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 181 A C 2.281 179.936 177.584 0.118 0.000 1.175 181 A CA 1.618 53.698 52.037 0.072 0.000 0.628 181 A CB -0.735 18.316 19.000 0.085 0.000 0.814 181 A HN 0.350 nan 8.150 nan 0.000 0.444 182 A N 0.183 123.086 122.820 0.137 0.000 1.898 182 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 182 A C 2.015 179.786 177.584 0.310 0.000 1.181 182 A CA 1.464 53.661 52.037 0.266 0.000 0.620 182 A CB -0.493 18.594 19.000 0.144 0.000 0.819 182 A HN 0.411 nan 8.150 nan 0.000 0.442 183 I N -0.048 120.625 120.570 0.172 0.000 2.151 183 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 183 I C 2.572 178.729 176.117 0.067 0.000 1.080 183 I CA 2.067 63.434 61.300 0.112 0.000 1.339 183 I CB -1.180 36.857 38.000 0.061 0.000 1.039 183 I HN 0.489 nan 8.210 nan 0.000 0.409 184 R N 0.790 121.325 120.500 0.059 0.000 2.159 184 R HA -0.191 4.148 4.340 -0.001 0.000 0.237 184 R C 1.767 178.079 176.300 0.020 0.000 1.131 184 R CA 1.219 57.339 56.100 0.033 0.000 0.982 184 R CB 0.089 30.410 30.300 0.035 0.000 0.868 184 R HN 0.405 nan 8.270 nan 0.000 0.453 185 Q N -0.943 118.886 119.800 0.048 0.000 2.360 185 Q HA 0.130 4.469 4.340 -0.001 0.000 0.202 185 Q C 0.831 176.695 176.000 -0.228 0.000 0.915 185 Q CA 0.869 56.663 55.803 -0.015 0.000 0.943 185 Q CB 1.417 30.232 28.738 0.129 0.000 1.064 185 Q HN 0.638 nan 8.270 nan 0.000 0.511 186 G N 0.207 108.887 108.800 -0.199 0.000 2.168 186 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.197 186 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.197 186 G C -0.287 174.396 174.900 -0.361 0.000 0.997 186 G CA -0.599 44.331 45.100 -0.283 0.000 0.658 186 G HN 0.192 nan 8.290 nan 0.000 0.513 187 F N 2.700 122.655 119.950 0.007 0.000 2.412 187 F HA 0.492 5.018 4.527 -0.002 0.000 0.348 187 F C 1.134 176.936 175.800 0.003 0.000 1.102 187 F CA -0.528 57.476 58.000 0.007 0.000 1.196 187 F CB 0.759 39.766 39.000 0.011 0.000 1.144 187 F HN 0.264 nan 8.300 nan 0.000 0.541 191 E N 0.847 121.071 120.200 0.040 0.000 2.051 191 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 191 E C 2.247 178.818 176.600 -0.049 0.000 0.991 191 E CA 1.322 57.731 56.400 0.016 0.000 0.799 191 E CB -0.184 29.587 29.700 0.119 0.000 0.748 191 E HN 0.667 nan 8.360 nan 0.000 0.449 192 A N 1.422 124.252 122.820 0.017 0.000 1.883 192 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 192 A C 2.107 179.673 177.584 -0.030 0.000 1.186 192 A CA 1.760 53.794 52.037 -0.005 0.000 0.624 192 A CB -0.503 18.537 19.000 0.068 0.000 0.822 192 A HN 0.094 nan 8.150 nan 0.000 0.444 193 R N -0.506 119.983 120.500 -0.018 0.000 2.073 193 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 193 R C 2.342 178.624 176.300 -0.029 0.000 1.134 193 R CA 1.552 57.636 56.100 -0.027 0.000 0.952 193 R CB -0.435 29.850 30.300 -0.026 0.000 0.850 193 R HN 0.445 nan 8.270 nan 0.000 0.433 194 A N 0.931 123.731 122.820 -0.032 0.000 1.877 194 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 194 A C 2.206 179.765 177.584 -0.041 0.000 1.186 194 A CA 1.295 53.313 52.037 -0.031 0.000 0.620 194 A CB -0.609 18.372 19.000 -0.031 0.000 0.822 194 A HN 0.351 nan 8.150 nan 0.000 0.443 195 L N -0.732 120.439 121.223 -0.087 0.000 2.012 195 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 195 L C 2.971 179.828 176.870 -0.021 0.000 1.073 195 L CA 1.672 56.446 54.840 -0.110 0.000 0.748 195 L CB -0.432 41.475 42.059 -0.254 0.000 0.891 195 L HN 0.516 nan 8.230 nan 0.000 0.431 196 S N -0.118 115.585 115.700 0.006 0.000 2.355 196 S HA -0.180 4.290 4.470 -0.001 0.000 0.222 196 S C 1.959 176.655 174.600 0.160 0.000 1.031 196 S CA 1.197 59.459 58.200 0.104 0.000 0.993 196 S CB -0.251 62.974 63.200 0.042 0.000 0.859 196 S HN 0.255 nan 8.310 nan 0.000 0.453 197 L N 1.927 123.183 121.223 0.055 0.000 1.990 197 L HA -0.015 4.324 4.340 -0.001 0.000 0.213 197 L C 2.558 179.491 176.870 0.105 0.000 1.072 197 L CA 2.340 57.215 54.840 0.059 0.000 0.755 197 L CB -1.121 40.946 42.059 0.013 0.000 0.889 197 L HN 0.368 nan 8.230 nan 0.000 0.432 198 A N -2.178 120.681 122.820 0.065 0.000 1.969 198 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 198 A C 2.226 179.849 177.584 0.065 0.000 1.169 198 A CA 1.987 54.055 52.037 0.052 0.000 0.635 198 A CB -1.045 17.965 19.000 0.017 0.000 0.810 198 A HN 0.526 nan 8.150 nan 0.000 0.445 199 T N -0.504 114.099 114.554 0.081 0.000 2.674 199 T HA -0.116 4.234 4.350 -0.001 0.000 0.265 199 T C 1.545 176.271 174.700 0.043 0.000 1.039 199 T CA 1.672 63.802 62.100 0.051 0.000 1.150 199 T CB -0.438 68.457 68.868 0.045 0.000 0.864 199 T HN 0.395 nan 8.240 nan 0.000 0.427 200 F N 1.488 121.430 119.950 -0.013 0.000 2.102 200 F HA -0.019 4.508 4.527 -0.001 0.000 0.298 200 F C 2.456 178.250 175.800 -0.010 0.000 1.105 200 F CA 1.260 59.252 58.000 -0.014 0.000 1.239 200 F CB -0.268 38.725 39.000 -0.011 0.000 0.991 200 F HN 0.040 nan 8.300 nan 0.000 0.474 201 K N 0.036 120.548 120.400 0.186 0.000 2.057 201 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 201 K C 2.351 178.989 176.600 0.064 0.000 1.050 201 K CA 1.398 57.750 56.287 0.109 0.000 0.935 201 K CB -0.643 31.906 32.500 0.081 0.000 0.715 201 K HN 0.317 nan 8.250 nan 0.000 0.439 202 G N 0.181 109.009 108.800 0.047 0.000 2.403 202 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 202 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 202 G C 1.538 176.445 174.900 0.011 0.000 1.154 202 G CA 0.717 45.832 45.100 0.025 0.000 0.784 202 G HN 0.414 nan 8.290 nan 0.000 0.538 203 A N 0.245 123.057 122.820 -0.014 0.000 1.898 203 A HA 0.126 4.445 4.320 -0.001 0.000 0.216 203 A C 2.583 180.158 177.584 -0.016 0.000 1.181 203 A CA 1.657 53.670 52.037 -0.040 0.000 0.620 203 A CB -0.636 18.291 19.000 -0.123 0.000 0.819 203 A HN 0.217 nan 8.150 nan 0.000 0.442 204 V N 0.036 119.944 119.914 -0.009 0.000 2.287 204 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 204 V C 3.076 179.200 176.094 0.050 0.000 1.053 204 V CA 2.022 64.334 62.300 0.019 0.000 1.027 204 V CB -1.256 30.592 31.823 0.041 0.000 0.646 204 V HN 0.616 nan 8.190 nan 0.000 0.447 205 A N -0.479 122.367 122.820 0.045 0.000 1.908 205 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 205 A C 2.237 179.849 177.584 0.048 0.000 1.181 205 A CA 1.892 53.956 52.037 0.046 0.000 0.627 205 A CB -0.554 18.469 19.000 0.037 0.000 0.818 205 A HN 0.506 nan 8.150 nan 0.000 0.445 206 L N -0.985 120.264 121.223 0.043 0.000 2.046 206 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 206 L C 3.126 180.037 176.870 0.069 0.000 1.077 206 L CA 1.088 55.955 54.840 0.045 0.000 0.747 206 L CB -0.522 41.558 42.059 0.036 0.000 0.896 206 L HN 0.466 nan 8.230 nan 0.000 0.432 207 A N -0.336 122.544 122.820 0.100 0.000 1.902 207 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 207 A C 2.243 179.914 177.584 0.146 0.000 1.181 207 A CA 1.871 54.015 52.037 0.179 0.000 0.623 207 A CB -0.511 18.670 19.000 0.302 0.000 0.818 207 A HN 0.483 nan 8.150 nan 0.000 0.443 208 E N -0.357 119.915 120.200 0.120 0.000 2.031 208 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 208 E C 2.182 178.817 176.600 0.057 0.000 0.994 208 E CA 1.516 57.969 56.400 0.089 0.000 0.800 208 E CB -0.178 29.567 29.700 0.075 0.000 0.752 208 E HN 0.760 nan 8.360 nan 0.000 0.447 209 Q N -0.478 119.351 119.800 0.050 0.000 2.123 209 Q HA -0.105 4.234 4.340 -0.001 0.000 0.199 209 Q C 2.357 178.374 176.000 0.028 0.000 0.966 209 Q CA 1.899 57.723 55.803 0.035 0.000 0.845 209 Q CB 0.022 28.779 28.738 0.031 0.000 0.907 209 Q HN 0.453 nan 8.270 nan 0.000 0.439 210 T N -3.266 111.308 114.554 0.033 0.000 2.942 210 T HA 0.057 4.407 4.350 -0.001 0.000 0.265 210 T C 1.659 176.365 174.700 0.009 0.000 1.062 210 T CA 0.786 62.899 62.100 0.022 0.000 1.139 210 T CB -0.252 68.632 68.868 0.027 0.000 0.883 210 T HN 0.448 nan 8.240 nan 0.000 0.468 211 G N 1.633 110.439 108.800 0.010 0.000 2.186 211 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.266 211 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.266 211 G C -0.109 174.753 174.900 -0.064 0.000 0.982 211 G CA 0.556 45.642 45.100 -0.024 0.000 0.670 211 G HN 0.717 nan 8.290 nan 0.000 0.533 212 E N 0.810 120.985 120.200 -0.040 0.000 2.408 212 E HA 0.269 4.618 4.350 -0.001 0.000 0.259 212 E C -0.109 176.415 176.600 -0.127 0.000 1.110 212 E CA -0.528 55.840 56.400 -0.054 0.000 0.929 212 E CB 0.440 30.136 29.700 -0.007 0.000 0.971 212 E HN 0.239 nan 8.360 nan 0.000 0.438 213 D N 1.409 121.733 120.400 -0.127 0.000 2.493 213 D HA -0.068 4.572 4.640 -0.001 0.000 0.240 213 D C 0.706 176.960 176.300 -0.077 0.000 1.142 213 D CA 0.315 54.204 54.000 -0.184 0.000 0.872 213 D CB 0.334 41.080 40.800 -0.089 0.000 1.173 213 D HN 0.308 nan 8.370 nan 0.000 0.467 214 F N 1.082 121.040 119.950 0.013 0.000 2.091 214 F HA -0.164 4.363 4.527 -0.001 0.000 0.299 214 F C 2.364 178.173 175.800 0.015 0.000 1.103 214 F CA 0.985 58.992 58.000 0.012 0.000 1.228 214 F CB -0.594 38.414 39.000 0.012 0.000 0.984 214 F HN 0.468 nan 8.300 nan 0.000 0.477 215 E N 0.417 120.737 120.200 0.199 0.000 2.110 215 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 215 E C 2.181 178.832 176.600 0.086 0.000 0.988 215 E CA 1.118 57.593 56.400 0.124 0.000 0.804 215 E CB -0.019 29.735 29.700 0.091 0.000 0.745 215 E HN 0.379 nan 8.360 nan 0.000 0.458 216 K N 0.171 120.609 120.400 0.064 0.000 2.057 216 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 216 K C 2.292 178.923 176.600 0.052 0.000 1.049 216 K CA 0.911 57.224 56.287 0.043 0.000 0.931 216 K CB -0.120 32.391 32.500 0.019 0.000 0.714 216 K HN 0.190 nan 8.250 nan 0.000 0.440 217 L N 1.089 122.357 121.223 0.074 0.000 2.042 217 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 217 L C 2.895 179.804 176.870 0.065 0.000 1.076 217 L CA 1.392 56.277 54.840 0.076 0.000 0.749 217 L CB -0.431 41.697 42.059 0.114 0.000 0.893 217 L HN 0.331 nan 8.230 nan 0.000 0.432 218 Q N 0.526 120.373 119.800 0.078 0.000 2.016 218 Q HA -0.246 4.093 4.340 -0.001 0.000 0.200 218 Q C 2.235 178.268 176.000 0.056 0.000 0.978 218 Q CA 1.656 57.499 55.803 0.066 0.000 0.833 218 Q CB 0.055 28.841 28.738 0.080 0.000 0.895 218 Q HN 0.400 nan 8.270 nan 0.000 0.427 219 K N 0.176 120.609 120.400 0.056 0.000 2.103 219 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 219 K C 1.825 178.445 176.600 0.033 0.000 1.048 219 K CA 1.382 57.696 56.287 0.045 0.000 0.930 219 K CB -0.052 32.473 32.500 0.041 0.000 0.716 219 K HN 0.235 nan 8.250 nan 0.000 0.444 220 N N 0.447 119.165 118.700 0.031 0.000 2.272 220 N HA -0.124 4.615 4.740 -0.001 0.000 0.185 220 N C 1.262 176.784 175.510 0.020 0.000 1.014 220 N CA 1.308 54.371 53.050 0.022 0.000 0.870 220 N CB 0.045 38.545 38.487 0.023 0.000 0.975 220 N HN 0.165 nan 8.380 nan 0.000 0.433 221 V N -3.722 116.207 119.914 0.024 0.000 3.121 221 V HA 0.367 4.486 4.120 -0.001 0.000 0.344 221 V C 0.001 176.109 176.094 0.023 0.000 1.390 221 V CA -0.253 62.059 62.300 0.020 0.000 1.177 221 V CB 0.019 31.853 31.823 0.019 0.000 1.163 221 V HN -0.128 nan 8.190 nan 0.000 0.484 222 T N 2.288 116.858 114.554 0.027 0.000 3.155 222 T HA 0.430 4.779 4.350 -0.001 0.000 0.384 222 T C 0.267 174.978 174.700 0.018 0.000 1.351 222 T CA -0.017 62.106 62.100 0.039 0.000 1.198 222 T CB 0.653 69.561 68.868 0.066 0.000 1.106 222 T HN 0.607 nan 8.240 nan 0.000 0.564 223 S N 2.632 118.333 115.700 0.003 0.000 2.565 223 S HA 0.404 4.873 4.470 -0.001 0.000 0.274 223 S C 0.262 174.806 174.600 -0.093 0.000 1.309 223 S CA -1.340 56.839 58.200 -0.036 0.000 1.043 223 S CB 0.517 63.702 63.200 -0.025 0.000 0.939 223 S HN 0.661 nan 8.310 nan 0.000 0.504 224 K N 0.851 121.150 120.400 -0.169 0.000 2.489 224 K HA 0.444 4.763 4.320 -0.001 0.000 0.278 224 K C 1.102 177.583 176.600 -0.198 0.000 1.000 224 K CA 0.422 56.516 56.287 -0.321 0.000 1.012 224 K CB -0.876 31.476 32.500 -0.247 0.000 0.903 224 K HN 1.115 nan 8.250 nan 0.000 0.485 225 G N 1.125 109.804 108.800 -0.200 0.000 2.168 225 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.257 225 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.257 225 G C 0.475 175.382 174.900 0.012 0.000 0.997 225 G CA 0.213 45.295 45.100 -0.030 0.000 0.708 225 G HN 1.063 nan 8.290 nan 0.000 0.520 226 G N -1.476 107.338 108.800 0.024 0.000 2.535 226 G HA2 0.623 4.582 3.960 -0.001 0.000 0.303 226 G HA3 0.623 4.582 3.960 -0.001 0.000 0.303 226 G C 1.227 176.156 174.900 0.049 0.000 1.237 226 G CA 0.842 45.960 45.100 0.030 0.000 0.986 226 G HN 0.991 nan 8.290 nan 0.000 0.494 227 T N -3.041 111.529 114.554 0.027 0.000 2.812 227 T HA -0.118 4.231 4.350 -0.001 0.000 0.264 227 T C 2.201 176.896 174.700 -0.008 0.000 1.042 227 T CA 2.116 64.223 62.100 0.011 0.000 1.140 227 T CB -0.751 68.122 68.868 0.009 0.000 0.870 227 T HN 0.314 nan 8.240 nan 0.000 0.445 228 T N 1.207 115.762 114.554 0.001 0.000 2.720 228 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 228 T C 1.726 176.399 174.700 -0.045 0.000 1.037 228 T CA 1.514 63.600 62.100 -0.024 0.000 1.144 228 T CB -0.728 68.144 68.868 0.005 0.000 0.864 228 T HN 0.612 nan 8.240 nan 0.000 0.444 229 H N 1.282 120.305 119.070 -0.077 0.000 2.353 229 H HA -0.111 4.445 4.556 -0.001 0.000 0.298 229 H C 2.077 177.335 175.328 -0.118 0.000 1.103 229 H CA 1.545 57.543 56.048 -0.084 0.000 1.293 229 H CB 0.107 29.838 29.762 -0.052 0.000 1.372 229 H HN 0.296 nan 8.280 nan 0.000 0.501 230 E N 0.460 120.567 120.200 -0.155 0.000 2.110 230 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 230 E C 2.346 178.766 176.600 -0.299 0.000 0.988 230 E CA 0.896 57.169 56.400 -0.212 0.000 0.804 230 E CB -0.358 29.289 29.700 -0.089 0.000 0.745 230 E HN 0.582 nan 8.360 nan 0.000 0.458 231 A N 0.920 123.534 122.820 -0.343 0.000 1.897 231 A HA -0.082 4.237 4.320 -0.001 0.000 0.215 231 A C 2.602 179.553 177.584 -1.055 0.000 1.181 231 A CA 1.144 52.830 52.037 -0.586 0.000 0.620 231 A CB -0.539 18.169 19.000 -0.486 0.000 0.821 231 A HN 0.127 nan 8.150 nan 0.000 0.443 232 V N 0.426 119.893 119.914 -0.745 0.000 2.427 232 V HA -0.188 3.931 4.120 -0.001 0.000 0.248 232 V C 2.495 178.370 176.094 -0.365 0.000 1.051 232 V CA 1.915 63.871 62.300 -0.575 0.000 1.048 232 V CB -0.710 30.996 31.823 -0.195 0.000 0.666 232 V HN 0.502 nan 8.190 nan 0.000 0.456 233 E N 0.578 120.530 120.200 -0.414 0.000 2.058 233 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 233 E C 2.403 178.881 176.600 -0.202 0.000 0.997 233 E CA 1.626 57.836 56.400 -0.316 0.000 0.801 233 E CB -0.505 28.944 29.700 -0.417 0.000 0.746 233 E HN 0.579 nan 8.360 nan 0.000 0.450 234 A N 1.351 124.040 122.820 -0.218 0.000 1.865 234 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 234 A C 2.036 179.713 177.584 0.155 0.000 1.191 234 A CA 1.544 53.545 52.037 -0.059 0.000 0.623 234 A CB -0.882 18.109 19.000 -0.015 0.000 0.826 234 A HN 0.143 nan 8.150 nan 0.000 0.444 235 F N 0.101 120.078 119.950 0.045 0.000 2.087 235 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 235 F C 2.554 178.373 175.800 0.030 0.000 1.100 235 F CA 1.455 59.491 58.000 0.060 0.000 1.226 235 F CB -1.173 37.844 39.000 0.029 0.000 0.983 235 F HN 0.196 nan 8.300 nan 0.000 0.479 236 R N -0.210 120.384 120.500 0.156 0.000 2.075 236 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 236 R C 2.330 178.635 176.300 0.008 0.000 1.126 236 R CA 1.287 57.427 56.100 0.068 0.000 0.963 236 R CB -0.460 29.850 30.300 0.017 0.000 0.858 236 R HN 0.197 nan 8.270 nan 0.000 0.435 237 R N 0.380 120.835 120.500 -0.074 0.000 2.091 237 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 237 R C 1.275 177.444 176.300 -0.218 0.000 1.136 237 R CA 1.739 57.724 56.100 -0.191 0.000 0.959 237 R CB -0.144 29.962 30.300 -0.323 0.000 0.856 237 R HN 0.406 nan 8.270 nan 0.000 0.437 238 H N -0.358 118.748 119.070 0.061 0.000 2.543 238 H HA 0.232 4.787 4.556 -0.001 0.000 0.269 238 H C -0.162 175.195 175.328 0.048 0.000 1.005 238 H CA 0.187 56.270 56.048 0.058 0.000 1.146 238 H CB 0.209 30.018 29.762 0.079 0.000 1.353 238 H HN 0.129 nan 8.280 nan 0.000 0.595 239 R N -0.410 120.158 120.500 0.114 0.000 3.333 239 R HA -0.191 4.148 4.340 -0.001 0.000 0.256 239 R C 0.609 176.952 176.300 0.071 0.000 1.010 239 R CA 0.241 56.386 56.100 0.075 0.000 0.680 239 R CB -2.135 28.194 30.300 0.049 0.000 1.102 239 R HN 0.220 nan 8.270 nan 0.000 0.440 240 V N -0.030 119.939 119.914 0.092 0.000 2.261 240 V HA -0.339 3.780 4.120 -0.001 0.000 0.246 240 V C 2.647 178.740 176.094 -0.001 0.000 1.047 240 V CA 2.438 64.759 62.300 0.035 0.000 1.015 240 V CB -0.576 31.236 31.823 -0.019 0.000 0.642 240 V HN 0.731 nan 8.190 nan 0.000 0.446 241 A N -0.274 122.554 122.820 0.014 0.000 1.940 241 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 241 A C 2.089 179.668 177.584 -0.009 0.000 1.176 241 A CA 2.178 54.216 52.037 0.001 0.000 0.631 241 A CB -0.497 18.518 19.000 0.026 0.000 0.814 241 A HN 0.615 nan 8.150 nan 0.000 0.446 242 E N -0.077 120.124 120.200 0.002 0.000 2.072 242 E HA 0.045 4.395 4.350 -0.001 0.000 0.191 242 E C 2.255 178.838 176.600 -0.028 0.000 0.985 242 E CA 1.167 57.563 56.400 -0.006 0.000 0.801 242 E CB -0.442 29.262 29.700 0.007 0.000 0.750 242 E HN 0.574 nan 8.360 nan 0.000 0.452 243 A N 0.724 123.526 122.820 -0.030 0.000 1.940 243 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 243 A C 2.222 179.738 177.584 -0.112 0.000 1.176 243 A CA 1.223 53.226 52.037 -0.057 0.000 0.631 243 A CB -0.695 18.281 19.000 -0.041 0.000 0.814 243 A HN 0.196 nan 8.150 nan 0.000 0.446 244 I N -1.025 119.475 120.570 -0.117 0.000 2.142 244 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 244 I C 2.851 178.862 176.117 -0.177 0.000 1.078 244 I CA 1.626 62.815 61.300 -0.185 0.000 1.343 244 I CB -0.258 37.660 38.000 -0.136 0.000 1.046 244 I HN 0.379 nan 8.210 nan 0.000 0.405 245 S N 0.122 115.763 115.700 -0.097 0.000 2.382 245 S HA -0.213 4.256 4.470 -0.001 0.000 0.228 245 S C 1.888 176.443 174.600 -0.075 0.000 1.027 245 S CA 1.531 59.691 58.200 -0.067 0.000 0.991 245 S CB -0.239 62.943 63.200 -0.029 0.000 0.823 245 S HN 0.407 nan 8.310 nan 0.000 0.469 246 E N 0.062 120.215 120.200 -0.078 0.000 2.077 246 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 246 E C 2.292 178.832 176.600 -0.100 0.000 0.989 246 E CA 0.957 57.314 56.400 -0.072 0.000 0.800 246 E CB -0.581 29.083 29.700 -0.060 0.000 0.746 246 E HN 0.637 nan 8.360 nan 0.000 0.452 247 G N 1.107 109.810 108.800 -0.161 0.000 2.446 247 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 247 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 247 G C 1.767 176.556 174.900 -0.184 0.000 1.168 247 G CA 0.915 45.885 45.100 -0.218 0.000 0.771 247 G HN 0.122 nan 8.290 nan 0.000 0.551 248 V N 0.727 120.526 119.914 -0.193 0.000 2.252 248 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 248 V C 3.112 179.201 176.094 -0.010 0.000 1.056 248 V CA 1.992 64.260 62.300 -0.054 0.000 1.022 248 V CB -0.936 30.878 31.823 -0.016 0.000 0.641 248 V HN 0.528 nan 8.190 nan 0.000 0.445 249 C N 0.232 119.515 119.300 -0.028 0.000 2.401 249 C HA -0.179 4.280 4.460 -0.001 0.000 0.276 249 C C 3.088 178.065 174.990 -0.022 0.000 1.233 249 C CA 0.906 59.913 59.018 -0.019 0.000 1.753 249 C CB -1.515 26.210 27.740 -0.024 0.000 2.029 249 C HN 0.661 nan 8.230 nan 0.000 0.478 250 A N -1.209 121.591 122.820 -0.034 0.000 1.898 250 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 250 A C 2.236 179.812 177.584 -0.012 0.000 1.181 250 A CA 1.949 53.968 52.037 -0.030 0.000 0.620 250 A CB -1.226 17.749 19.000 -0.043 0.000 0.819 250 A HN 0.701 nan 8.150 nan 0.000 0.442 251 C N -0.895 118.410 119.300 0.007 0.000 2.432 251 C HA -0.069 4.391 4.460 -0.001 0.000 0.277 251 C C 2.657 177.668 174.990 0.035 0.000 1.249 251 C CA 1.419 60.465 59.018 0.046 0.000 1.725 251 C CB -1.354 26.456 27.740 0.116 0.000 2.028 251 C HN 0.404 nan 8.230 nan 0.000 0.477 252 V N 0.984 120.916 119.914 0.029 0.000 2.407 252 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 252 V C 2.819 178.876 176.094 -0.060 0.000 1.055 252 V CA 2.188 64.497 62.300 0.016 0.000 1.049 252 V CB -0.855 30.985 31.823 0.029 0.000 0.662 252 V HN 0.505 nan 8.190 nan 0.000 0.455 253 R N -0.210 120.258 120.500 -0.053 0.000 2.073 253 R HA -0.202 4.137 4.340 -0.001 0.000 0.234 253 R C 2.531 178.782 176.300 -0.082 0.000 1.134 253 R CA 1.973 58.027 56.100 -0.076 0.000 0.952 253 R CB -0.323 29.947 30.300 -0.049 0.000 0.850 253 R HN 0.425 nan 8.270 nan 0.000 0.433 254 R N 0.350 120.822 120.500 -0.045 0.000 2.073 254 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 254 R C 2.281 178.566 176.300 -0.025 0.000 1.134 254 R CA 2.080 58.163 56.100 -0.028 0.000 0.952 254 R CB -0.682 29.616 30.300 -0.003 0.000 0.850 254 R HN 0.023 nan 8.270 nan 0.000 0.433 255 S N -0.082 115.611 115.700 -0.012 0.000 2.365 255 S HA -0.255 4.215 4.470 -0.001 0.000 0.225 255 S C 1.922 176.469 174.600 -0.087 0.000 1.039 255 S CA 1.798 60.025 58.200 0.045 0.000 1.033 255 S CB -0.239 63.067 63.200 0.176 0.000 0.887 255 S HN 0.585 nan 8.310 nan 0.000 0.447 256 Q N 0.576 120.134 119.800 -0.402 0.000 2.061 256 Q HA -0.087 4.252 4.340 -0.001 0.000 0.204 256 Q C 0.932 176.827 176.000 -0.174 0.000 0.984 256 Q CA 1.135 56.624 55.803 -0.523 0.000 0.846 256 Q CB -0.178 28.270 28.738 -0.484 0.000 0.902 256 Q HN 0.677 nan 8.270 nan 0.000 0.421 260 R N 0.730 121.261 120.500 0.053 0.000 2.152 260 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 260 R C 1.702 177.976 176.300 -0.045 0.000 1.117 260 R CA 1.426 57.531 56.100 0.009 0.000 0.981 260 R CB 0.004 30.294 30.300 -0.017 0.000 0.870 260 R HN 0.211 nan 8.270 nan 0.000 0.451 261 Q N -0.458 119.255 119.800 -0.146 0.000 2.197 261 Q HA -0.183 4.156 4.340 -0.001 0.000 0.207 261 Q C 1.333 177.092 176.000 -0.401 0.000 0.984 261 Q CA 1.694 57.287 55.803 -0.349 0.000 0.869 261 Q CB -0.231 28.159 28.738 -0.581 0.000 0.906 261 Q HN 0.544 nan 8.270 nan 0.000 0.426 262 Y N -0.735 119.599 120.300 0.057 0.000 2.507 262 Y HA 0.235 4.784 4.550 -0.002 0.000 0.263 262 Y C 1.788 177.719 175.900 0.052 0.000 1.093 262 Y CA 0.438 58.590 58.100 0.086 0.000 1.285 262 Y CB -0.057 38.473 38.460 0.118 0.000 1.115 262 Y HN 0.081 nan 8.280 nan 0.000 0.533 263 Q N 0.000 119.888 119.800 0.147 0.000 2.315 263 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 263 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 263 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 263 Q HN 0.000 nan 8.270 nan 0.000 0.481