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 3fhv_1_A DATA FIRST_RESID 32 DATA SEQUENCE AGTELTNYQT LATNTIGMMK GVDGYAFTSG AKMTDTLIQA GAAKGMTVSG DATA SEQUENCE DPASGSATLW NSWGGQIVVA PDTAGGTGFN NGFTITTNKV PQSAcVSIST DATA SEQUENCE GMSRSGGTSG IKINGNNHTD AKVTAEIASS EcTADNGRTG TNTLVFNYNG 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.650 177.584 0.110 0.000 1.274 32 A CA 0.000 52.151 52.037 0.191 0.000 0.836 32 A CB 0.000 19.163 19.000 0.271 0.000 0.831 33 G N 0.335 109.173 108.800 0.063 0.000 2.446 33 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 33 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 33 G C 1.382 176.283 174.900 0.001 0.000 1.168 33 G CA 2.247 47.366 45.100 0.031 0.000 0.771 33 G HN 0.427 nan 8.290 nan 0.000 0.551 34 T N 1.089 115.630 114.554 -0.022 0.000 2.708 34 T HA -0.049 4.301 4.350 0.000 0.000 0.266 34 T C 2.306 176.938 174.700 -0.114 0.000 1.037 34 T CA 1.656 63.716 62.100 -0.066 0.000 1.146 34 T CB -0.186 68.630 68.868 -0.087 0.000 0.865 34 T HN 0.313 nan 8.240 nan 0.000 0.435 35 E N 1.041 121.180 120.200 -0.101 0.000 2.058 35 E HA -0.083 4.267 4.350 0.000 0.000 0.194 35 E C 1.997 178.473 176.600 -0.208 0.000 0.997 35 E CA 0.602 56.891 56.400 -0.184 0.000 0.801 35 E CB -0.597 29.155 29.700 0.087 0.000 0.746 35 E HN 0.246 nan 8.360 nan 0.000 0.450 36 L N 0.501 121.734 121.223 0.016 0.000 2.017 36 L HA -0.168 4.172 4.340 0.000 0.000 0.208 36 L C 2.030 178.896 176.870 -0.007 0.000 1.073 36 L CA 2.007 56.890 54.840 0.071 0.000 0.745 36 L CB -0.872 41.226 42.059 0.065 0.000 0.894 36 L HN 0.126 nan 8.230 nan 0.000 0.432 37 T N -0.175 114.354 114.554 -0.042 0.000 2.788 37 T HA -0.129 4.221 4.350 0.000 0.000 0.268 37 T C 1.730 176.385 174.700 -0.075 0.000 1.044 37 T CA 1.372 63.446 62.100 -0.044 0.000 1.139 37 T CB -0.352 68.491 68.868 -0.042 0.000 0.867 37 T HN 0.349 nan 8.240 nan 0.000 0.454 38 N N 0.537 119.134 118.700 -0.173 0.000 2.084 38 N HA -0.059 4.681 4.740 0.000 0.000 0.190 38 N C 1.609 177.029 175.510 -0.150 0.000 1.030 38 N CA 1.202 54.121 53.050 -0.220 0.000 0.849 38 N CB -0.446 37.819 38.487 -0.370 0.000 1.012 38 N HN 0.437 nan 8.380 nan 0.000 0.423 39 Y N 1.675 122.007 120.300 0.053 0.000 2.242 39 Y HA -0.017 4.534 4.550 0.000 0.000 0.291 39 Y C 2.485 178.410 175.900 0.042 0.000 1.137 39 Y CA 0.731 58.876 58.100 0.076 0.000 1.181 39 Y CB -0.638 37.841 38.460 0.032 0.000 0.989 39 Y HN 0.151 nan 8.280 nan 0.000 0.527 40 Q N -0.528 119.348 119.800 0.126 0.000 2.084 40 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 40 Q C 2.309 178.346 176.000 0.062 0.000 0.978 40 Q CA 2.339 58.196 55.803 0.089 0.000 0.844 40 Q CB -0.388 28.375 28.738 0.042 0.000 0.898 40 Q HN 0.625 nan 8.270 nan 0.000 0.426 41 T N -0.338 114.234 114.554 0.030 0.000 2.857 41 T HA -0.115 4.235 4.350 0.000 0.000 0.266 41 T C 1.808 176.511 174.700 0.005 0.000 1.048 41 T CA 0.807 62.912 62.100 0.008 0.000 1.139 41 T CB -0.303 68.559 68.868 -0.011 0.000 0.874 41 T HN 0.121 nan 8.240 nan 0.000 0.455 42 L N 1.970 123.211 121.223 0.029 0.000 2.046 42 L HA 0.194 4.534 4.340 0.000 0.000 0.208 42 L C 2.804 179.670 176.870 -0.007 0.000 1.077 42 L CA 1.752 56.606 54.840 0.023 0.000 0.747 42 L CB -1.281 40.835 42.059 0.096 0.000 0.896 42 L HN 0.351 nan 8.230 nan 0.000 0.432 43 A N -1.627 121.207 122.820 0.022 0.000 1.877 43 A HA -0.197 4.123 4.320 0.000 0.000 0.216 43 A C 2.277 179.793 177.584 -0.113 0.000 1.186 43 A CA 2.283 54.242 52.037 -0.128 0.000 0.620 43 A CB -1.248 17.549 19.000 -0.338 0.000 0.822 43 A HN 0.494 nan 8.150 nan 0.000 0.443 44 T N 0.835 115.359 114.554 -0.049 0.000 2.720 44 T HA -0.146 4.204 4.350 0.000 0.000 0.268 44 T C 1.844 176.523 174.700 -0.034 0.000 1.037 44 T CA 1.565 63.653 62.100 -0.021 0.000 1.144 44 T CB -0.433 68.436 68.868 0.002 0.000 0.864 44 T HN 0.506 nan 8.240 nan 0.000 0.444 45 N N 0.781 119.450 118.700 -0.051 0.000 2.120 45 N HA -0.063 4.677 4.740 0.000 0.000 0.188 45 N C 2.083 177.525 175.510 -0.114 0.000 1.024 45 N CA 1.322 54.333 53.050 -0.065 0.000 0.852 45 N CB -0.775 37.674 38.487 -0.062 0.000 1.003 45 N HN 0.366 nan 8.380 nan 0.000 0.424 46 T N 1.794 116.227 114.554 -0.202 0.000 2.746 46 T HA 0.025 4.375 4.350 0.000 0.000 0.267 46 T C 2.134 176.662 174.700 -0.288 0.000 1.039 46 T CA 0.615 62.477 62.100 -0.396 0.000 1.142 46 T CB -0.169 68.177 68.868 -0.870 0.000 0.866 46 T HN 0.167 nan 8.240 nan 0.000 0.444 47 I N 1.232 121.740 120.570 -0.103 0.000 2.226 47 I HA -0.129 4.041 4.170 0.000 0.000 0.245 47 I C 2.861 178.999 176.117 0.036 0.000 1.100 47 I CA 1.295 62.634 61.300 0.065 0.000 1.374 47 I CB -0.667 37.403 38.000 0.116 0.000 1.057 47 I HN 0.319 nan 8.210 nan 0.000 0.413 48 G N 0.405 109.207 108.800 0.003 0.000 2.418 48 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 48 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 48 G C 1.743 176.650 174.900 0.011 0.000 1.158 48 G CA 0.786 45.895 45.100 0.014 0.000 0.771 48 G HN 0.313 nan 8.290 nan 0.000 0.545 49 M N -0.223 119.364 119.600 -0.021 0.000 2.132 49 M HA 0.020 4.500 4.480 0.000 0.000 0.263 49 M C 2.374 178.678 176.300 0.008 0.000 1.065 49 M CA 1.294 56.591 55.300 -0.006 0.000 1.122 49 M CB -0.094 32.487 32.600 -0.030 0.000 1.365 49 M HN 0.100 nan 8.290 nan 0.000 0.411 50 M N 0.294 119.884 119.600 -0.016 0.000 2.296 50 M HA -0.146 4.334 4.480 0.000 0.000 0.265 50 M C 1.736 178.036 176.300 0.000 0.000 1.064 50 M CA 1.521 56.805 55.300 -0.026 0.000 1.109 50 M CB -1.099 31.488 32.600 -0.021 0.000 1.396 50 M HN 0.286 nan 8.290 nan 0.000 0.430 51 K N -0.439 120.018 120.400 0.094 0.000 2.280 51 K HA -0.059 4.261 4.320 0.000 0.000 0.202 51 K C 1.838 178.521 176.600 0.139 0.000 1.047 51 K CA 1.119 57.526 56.287 0.200 0.000 0.942 51 K CB -0.290 32.303 32.500 0.155 0.000 0.739 51 K HN 0.448 nan 8.250 nan 0.000 0.457 52 G N 1.107 109.943 108.800 0.061 0.000 2.986 52 G HA2 0.043 4.003 3.960 0.000 0.000 0.213 52 G HA3 0.043 4.003 3.960 0.000 0.000 0.213 52 G C 0.384 175.283 174.900 -0.002 0.000 1.156 52 G CA -0.103 45.025 45.100 0.047 0.000 0.763 52 G HN 0.154 nan 8.290 nan 0.000 0.547 53 V N -1.175 118.668 119.914 -0.118 0.000 2.465 53 V HA 0.652 4.772 4.120 0.000 0.000 0.279 53 V C -1.431 174.418 176.094 -0.408 0.000 1.045 53 V CA -1.079 60.986 62.300 -0.391 0.000 0.938 53 V CB 1.683 33.111 31.823 -0.659 0.000 0.986 53 V HN -0.012 nan 8.190 nan 0.000 0.467 54 D N 3.201 123.370 120.400 -0.385 0.000 2.977 54 D HA 0.567 5.207 4.640 0.000 0.000 0.220 54 D C 0.690 176.932 176.300 -0.096 0.000 1.267 54 D CA 0.377 54.261 54.000 -0.194 0.000 0.884 54 D CB 1.770 42.566 40.800 -0.007 0.000 1.667 54 D HN 1.181 nan 8.370 nan 0.000 0.536 55 G N 1.507 110.258 108.800 -0.081 0.000 2.195 55 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 55 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 55 G C -0.110 174.851 174.900 0.101 0.000 0.984 55 G CA 0.948 46.071 45.100 0.038 0.000 0.633 55 G HN 0.632 nan 8.290 nan 0.000 0.525 56 Y N -2.394 117.833 120.300 -0.121 0.000 2.670 56 Y HA 0.841 5.391 4.550 0.000 0.000 0.334 56 Y C -0.299 175.468 175.900 -0.222 0.000 1.185 56 Y CA -1.065 56.940 58.100 -0.158 0.000 1.053 56 Y CB 0.800 39.154 38.460 -0.178 0.000 1.298 56 Y HN 1.206 nan 8.280 nan 0.000 0.459 57 A N 1.026 123.772 122.820 -0.123 0.000 2.606 57 A HA 0.737 5.057 4.320 0.000 0.000 0.293 57 A C -2.080 175.400 177.584 -0.173 0.000 1.082 57 A CA -0.884 51.009 52.037 -0.239 0.000 0.685 57 A CB 0.856 19.782 19.000 -0.123 0.000 1.284 57 A HN 0.591 nan 8.150 nan 0.000 0.408 58 F N 0.913 120.878 119.950 0.024 0.000 2.429 58 F HA 0.378 4.905 4.527 0.001 0.000 0.348 58 F C 1.898 177.711 175.800 0.022 0.000 1.109 58 F CA 1.047 59.066 58.000 0.033 0.000 1.232 58 F CB 1.420 40.425 39.000 0.008 0.000 1.157 58 F HN 0.612 nan 8.300 nan 0.000 0.564 59 T N -2.611 112.066 114.554 0.205 0.000 3.044 59 T HA 0.290 4.640 4.350 0.000 0.000 0.260 59 T C 0.040 174.799 174.700 0.099 0.000 1.019 59 T CA 0.290 62.460 62.100 0.116 0.000 0.921 59 T CB -0.321 68.592 68.868 0.074 0.000 1.053 59 T HN 0.546 nan 8.240 nan 0.000 0.533 60 S N -1.132 114.638 115.700 0.117 0.000 2.537 60 S HA 0.630 5.101 4.470 0.000 0.000 0.271 60 S C 1.073 175.685 174.600 0.019 0.000 1.148 60 S CA -0.307 57.928 58.200 0.058 0.000 0.868 60 S CB 1.146 64.372 63.200 0.043 0.000 1.115 60 S HN 0.148 nan 8.310 nan 0.000 0.461 61 G N 1.207 110.000 108.800 -0.012 0.000 2.422 61 G HA2 0.117 4.077 3.960 0.000 0.000 0.218 61 G HA3 0.117 4.077 3.960 0.000 0.000 0.218 61 G C 1.481 176.324 174.900 -0.095 0.000 1.140 61 G CA 0.886 45.950 45.100 -0.060 0.000 0.775 61 G HN 1.336 nan 8.290 nan 0.000 0.545 62 A N 0.915 123.697 122.820 -0.063 0.000 1.917 62 A HA -0.100 4.220 4.320 0.000 0.000 0.219 62 A C 2.218 179.755 177.584 -0.078 0.000 1.182 62 A CA 2.495 54.489 52.037 -0.070 0.000 0.633 62 A CB -0.371 18.606 19.000 -0.038 0.000 0.819 62 A HN 0.370 nan 8.150 nan 0.000 0.448 63 K N -0.529 119.844 120.400 -0.046 0.000 2.062 63 K HA 0.031 4.352 4.320 0.000 0.000 0.205 63 K C 2.035 178.525 176.600 -0.183 0.000 1.051 63 K CA 1.764 58.040 56.287 -0.019 0.000 0.941 63 K CB -0.435 32.139 32.500 0.123 0.000 0.719 63 K HN 0.464 nan 8.250 nan 0.000 0.440 64 M N -0.067 119.285 119.600 -0.414 0.000 2.117 64 M HA -0.163 4.317 4.480 0.000 0.000 0.262 64 M C 1.363 177.325 176.300 -0.562 0.000 1.065 64 M CA 1.873 56.572 55.300 -1.003 0.000 1.114 64 M CB -0.191 31.858 32.600 -0.918 0.000 1.361 64 M HN 0.142 nan 8.290 nan 0.000 0.408 65 T N -0.095 114.265 114.554 -0.325 0.000 2.777 65 T HA -0.175 4.175 4.350 0.000 0.000 0.266 65 T C 1.249 175.839 174.700 -0.184 0.000 1.040 65 T CA 1.820 63.783 62.100 -0.228 0.000 1.141 65 T CB -0.447 68.314 68.868 -0.178 0.000 0.868 65 T HN 0.589 nan 8.240 nan 0.000 0.444 66 D N 0.644 120.951 120.400 -0.155 0.000 2.117 66 D HA -0.110 4.531 4.640 0.000 0.000 0.197 66 D C 2.068 178.316 176.300 -0.087 0.000 0.987 66 D CA 1.397 55.337 54.000 -0.100 0.000 0.829 66 D CB -0.125 40.637 40.800 -0.063 0.000 0.961 66 D HN 0.236 nan 8.370 nan 0.000 0.460 67 T N 0.114 114.604 114.554 -0.106 0.000 2.746 67 T HA -0.125 4.225 4.350 0.000 0.000 0.267 67 T C 2.015 176.668 174.700 -0.078 0.000 1.039 67 T CA 0.956 63.024 62.100 -0.054 0.000 1.142 67 T CB -0.344 68.524 68.868 0.001 0.000 0.866 67 T HN 0.154 nan 8.240 nan 0.000 0.444 68 L N 0.222 121.355 121.223 -0.149 0.000 2.046 68 L HA -0.042 4.298 4.340 0.000 0.000 0.208 68 L C 2.478 179.296 176.870 -0.087 0.000 1.077 68 L CA 1.218 55.979 54.840 -0.131 0.000 0.747 68 L CB -0.533 41.417 42.059 -0.182 0.000 0.896 68 L HN 0.268 nan 8.230 nan 0.000 0.432 69 I N -0.832 119.687 120.570 -0.086 0.000 2.226 69 I HA -0.290 3.880 4.170 0.000 0.000 0.245 69 I C 2.656 178.748 176.117 -0.041 0.000 1.100 69 I CA 0.972 62.236 61.300 -0.060 0.000 1.374 69 I CB -0.375 37.587 38.000 -0.063 0.000 1.057 69 I HN 0.374 nan 8.210 nan 0.000 0.413 70 Q N 0.684 120.462 119.800 -0.036 0.000 2.135 70 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 70 Q C 2.295 178.285 176.000 -0.016 0.000 0.981 70 Q CA 1.843 57.635 55.803 -0.019 0.000 0.856 70 Q CB -0.507 28.225 28.738 -0.009 0.000 0.902 70 Q HN 0.578 nan 8.270 nan 0.000 0.425 71 A N -0.243 122.565 122.820 -0.020 0.000 2.235 71 A HA 0.293 4.613 4.320 0.000 0.000 0.208 71 A C 1.416 178.988 177.584 -0.020 0.000 1.172 71 A CA 0.958 52.986 52.037 -0.016 0.000 0.786 71 A CB -0.346 18.645 19.000 -0.016 0.000 0.804 71 A HN 0.444 nan 8.150 nan 0.000 0.479 72 G N -2.056 106.730 108.800 -0.025 0.000 2.147 72 G HA2 -0.042 3.918 3.960 0.000 0.000 0.244 72 G HA3 -0.042 3.918 3.960 0.000 0.000 0.244 72 G C 0.834 175.716 174.900 -0.029 0.000 1.005 72 G CA 0.508 45.594 45.100 -0.024 0.000 0.713 72 G HN 1.450 nan 8.290 nan 0.000 0.515 73 A N -0.838 121.959 122.820 -0.040 0.000 2.238 73 A HA 0.686 5.006 4.320 0.000 0.000 0.208 73 A C 1.786 179.345 177.584 -0.042 0.000 1.177 73 A CA 1.540 53.550 52.037 -0.045 0.000 0.804 73 A CB 0.054 19.015 19.000 -0.065 0.000 0.823 73 A HN 1.924 nan 8.150 nan 0.000 0.482 74 A N -0.647 122.150 122.820 -0.039 0.000 2.674 74 A HA 0.462 4.782 4.320 0.000 0.000 0.286 74 A C 1.240 178.805 177.584 -0.031 0.000 0.980 74 A CA 0.284 52.301 52.037 -0.035 0.000 1.028 74 A CB -0.088 18.890 19.000 -0.036 0.000 1.199 74 A HN 0.176 nan 8.150 nan 0.000 0.499 75 K N 0.717 121.099 120.400 -0.030 0.000 2.044 75 K HA -0.142 4.178 4.320 0.000 0.000 0.210 75 K C 1.707 178.288 176.600 -0.032 0.000 1.049 75 K CA 2.482 58.752 56.287 -0.027 0.000 0.927 75 K CB -0.671 31.814 32.500 -0.025 0.000 0.713 75 K HN 0.402 nan 8.250 nan 0.000 0.443 76 G N -0.412 108.362 108.800 -0.044 0.000 2.625 76 G HA2 -0.010 3.950 3.960 0.000 0.000 0.214 76 G HA3 -0.010 3.950 3.960 0.000 0.000 0.214 76 G C 0.441 175.301 174.900 -0.068 0.000 1.132 76 G CA 0.371 45.435 45.100 -0.058 0.000 0.782 76 G HN 0.264 nan 8.290 nan 0.000 0.538 77 M N -0.528 119.041 119.600 -0.052 0.000 2.649 77 M HA 0.338 4.818 4.480 0.000 0.000 0.294 77 M C -0.165 176.139 176.300 0.007 0.000 1.206 77 M CA -0.417 54.861 55.300 -0.037 0.000 0.928 77 M CB 1.730 34.314 32.600 -0.026 0.000 1.571 77 M HN -0.247 nan 8.290 nan 0.000 0.501 78 T N 1.481 116.070 114.554 0.058 0.000 2.749 78 T HA 0.413 4.763 4.350 0.000 0.000 0.295 78 T C -0.659 174.144 174.700 0.171 0.000 0.936 78 T CA -0.432 61.740 62.100 0.121 0.000 1.060 78 T CB 0.194 69.166 68.868 0.173 0.000 0.904 78 T HN 0.298 nan 8.240 nan 0.000 0.500 79 V N 4.285 124.273 119.914 0.124 0.000 2.459 79 V HA 0.699 4.819 4.120 0.000 0.000 0.295 79 V C 0.286 176.469 176.094 0.148 0.000 1.029 79 V CA -0.378 61.979 62.300 0.095 0.000 0.874 79 V CB 1.528 33.370 31.823 0.032 0.000 0.985 79 V HN 1.123 nan 8.190 nan 0.000 0.438 80 S N 3.097 118.906 115.700 0.181 0.000 3.629 80 S HA 0.968 5.439 4.470 0.000 0.000 0.319 80 S C 0.468 175.156 174.600 0.146 0.000 1.149 80 S CA 0.197 58.522 58.200 0.208 0.000 1.099 80 S CB 1.106 64.524 63.200 0.363 0.000 1.433 80 S HN 2.004 nan 8.310 nan 0.000 0.736 81 G N 1.074 109.979 108.800 0.175 0.000 2.514 81 G HA2 -0.089 3.871 3.960 0.000 0.000 0.265 81 G HA3 -0.089 3.871 3.960 0.000 0.000 0.265 81 G C -1.011 173.928 174.900 0.066 0.000 1.150 81 G CA 0.552 45.718 45.100 0.111 0.000 0.959 81 G HN 0.981 nan 8.290 nan 0.000 0.556 82 D N 1.653 122.075 120.400 0.038 0.000 2.468 82 D HA 0.460 5.100 4.640 0.000 0.000 0.272 82 D C -1.170 175.138 176.300 0.013 0.000 1.221 82 D CA -0.753 53.263 54.000 0.026 0.000 0.860 82 D CB 1.503 42.318 40.800 0.023 0.000 1.190 82 D HN 0.114 nan 8.370 nan 0.000 0.509 83 P HA -0.121 nan 4.420 nan 0.000 0.220 83 P C 1.121 178.423 177.300 0.003 0.000 1.148 83 P CA 0.540 63.641 63.100 0.002 0.000 0.803 83 P CB 0.460 32.161 31.700 0.002 0.000 0.782 84 A N -0.237 122.587 122.820 0.007 0.000 2.168 84 A HA 0.007 4.327 4.320 0.000 0.000 0.215 84 A C 2.029 179.616 177.584 0.005 0.000 1.152 84 A CA 1.247 53.287 52.037 0.006 0.000 0.716 84 A CB -0.808 18.197 19.000 0.007 0.000 0.794 84 A HN 0.189 nan 8.150 nan 0.000 0.465 85 S N -1.782 113.921 115.700 0.006 0.000 2.629 85 S HA 0.411 4.881 4.470 0.000 0.000 0.236 85 S C 1.082 175.685 174.600 0.004 0.000 1.010 85 S CA 0.398 58.601 58.200 0.006 0.000 0.981 85 S CB 0.480 63.685 63.200 0.008 0.000 0.919 85 S HN 1.532 nan 8.310 nan 0.000 0.514 86 G N 1.693 110.494 108.800 0.002 0.000 2.176 86 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 86 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 86 G C 0.189 175.087 174.900 -0.005 0.000 1.024 86 G CA 0.360 45.459 45.100 -0.000 0.000 0.755 86 G HN 0.451 nan 8.290 nan 0.000 0.507 87 S N -0.286 115.411 115.700 -0.006 0.000 2.740 87 S HA 0.656 5.127 4.470 0.000 0.000 0.244 87 S C 0.740 175.330 174.600 -0.017 0.000 1.101 87 S CA 0.311 58.505 58.200 -0.010 0.000 1.123 87 S CB 0.718 63.920 63.200 0.003 0.000 1.012 87 S HN 1.481 nan 8.310 nan 0.000 0.491 88 A N 2.167 124.970 122.820 -0.029 0.000 2.388 88 A HA 0.621 4.941 4.320 0.000 0.000 0.257 88 A C 0.714 178.244 177.584 -0.090 0.000 1.095 88 A CA -0.182 51.833 52.037 -0.037 0.000 0.791 88 A CB 0.139 19.117 19.000 -0.036 0.000 1.029 88 A HN 0.405 nan 8.150 nan 0.000 0.489 89 T N -0.119 114.362 114.554 -0.120 0.000 2.932 89 T HA 0.650 5.000 4.350 0.000 0.000 0.289 89 T C -0.666 173.785 174.700 -0.415 0.000 1.039 89 T CA -0.722 61.197 62.100 -0.302 0.000 1.024 89 T CB 1.228 69.863 68.868 -0.387 0.000 1.090 89 T HN 0.559 nan 8.240 nan 0.000 0.496 90 L N 1.225 122.107 121.223 -0.567 0.000 2.334 90 L HA 0.787 5.127 4.340 0.000 0.000 0.276 90 L C -1.753 174.757 176.870 -0.601 0.000 1.014 90 L CA -0.773 53.819 54.840 -0.413 0.000 0.815 90 L CB 1.328 43.270 42.059 -0.195 0.000 1.268 90 L HN 0.855 nan 8.230 nan 0.000 0.428 91 W N 2.792 124.116 121.300 0.040 0.000 2.864 91 W HA 0.480 5.140 4.660 0.000 0.000 0.343 91 W C -0.171 176.383 176.519 0.058 0.000 1.109 91 W CA -0.687 56.690 57.345 0.055 0.000 1.192 91 W CB 1.278 30.756 29.460 0.031 0.000 1.426 91 W HN 0.640 nan 8.180 nan 0.000 0.529 92 N N -0.661 118.264 118.700 0.374 0.000 2.448 92 N HA 0.257 4.997 4.740 0.000 0.000 0.274 92 N C 0.575 176.101 175.510 0.027 0.000 1.239 92 N CA -0.501 52.688 53.050 0.232 0.000 0.982 92 N CB 0.186 38.935 38.487 0.436 0.000 1.199 92 N HN 0.279 nan 8.380 nan 0.000 0.576 93 S N -1.453 114.040 115.700 -0.345 0.000 2.440 93 S HA -0.082 4.388 4.470 0.000 0.000 0.238 93 S C 0.412 174.618 174.600 -0.656 0.000 1.010 93 S CA 0.823 58.605 58.200 -0.696 0.000 0.972 93 S CB -0.399 62.037 63.200 -1.273 0.000 0.774 93 S HN 0.588 nan 8.310 nan 0.000 0.501 94 W N 0.336 121.689 121.300 0.088 0.000 3.239 94 W HA 0.416 5.076 4.660 0.000 0.000 0.348 94 W C 1.433 177.973 176.519 0.035 0.000 1.183 94 W CA 0.233 57.612 57.345 0.056 0.000 1.819 94 W CB -0.596 28.903 29.460 0.065 0.000 1.091 94 W HN 0.468 nan 8.180 nan 0.000 0.629 95 G N 0.658 109.558 108.800 0.166 0.000 2.157 95 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 95 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 95 G C 0.487 175.493 174.900 0.176 0.000 0.979 95 G CA -0.160 44.960 45.100 0.033 0.000 0.650 95 G HN 0.411 nan 8.290 nan 0.000 0.529 96 G N -0.584 108.438 108.800 0.371 0.000 2.420 96 G HA2 0.554 4.514 3.960 0.000 0.000 0.284 96 G HA3 0.554 4.514 3.960 0.000 0.000 0.284 96 G C 0.026 175.288 174.900 0.602 0.000 1.177 96 G CA 0.283 45.632 45.100 0.415 0.000 0.841 96 G HN 0.558 nan 8.290 nan 0.000 0.527 97 Q N 0.397 120.523 119.800 0.542 0.000 2.352 97 Q HA 0.368 4.708 4.340 0.000 0.000 0.260 97 Q C -0.455 175.579 176.000 0.056 0.000 0.976 97 Q CA -0.102 55.797 55.803 0.160 0.000 0.881 97 Q CB 0.637 29.313 28.738 -0.103 0.000 1.235 97 Q HN 0.444 nan 8.270 nan 0.000 0.419 98 I N 3.682 124.213 120.570 -0.065 0.000 2.378 98 I HA 0.372 4.542 4.170 0.000 0.000 0.291 98 I C -1.009 175.061 176.117 -0.078 0.000 0.992 98 I CA -0.929 60.383 61.300 0.020 0.000 1.154 98 I CB 1.896 39.973 38.000 0.129 0.000 1.315 98 I HN 0.348 nan 8.210 nan 0.000 0.448 99 V N 6.806 126.697 119.914 -0.039 0.000 2.577 99 V HA 0.369 4.489 4.120 0.000 0.000 0.303 99 V C -0.280 175.809 176.094 -0.009 0.000 1.042 99 V CA -0.739 61.524 62.300 -0.060 0.000 0.872 99 V CB 2.269 34.051 31.823 -0.068 0.000 0.998 99 V HN 0.364 nan 8.190 nan 0.000 0.423 100 V N 4.013 123.908 119.914 -0.032 0.000 2.370 100 V HA 0.859 4.979 4.120 0.000 0.000 0.279 100 V C 0.369 176.442 176.094 -0.034 0.000 1.029 100 V CA -0.104 62.198 62.300 0.004 0.000 0.870 100 V CB 1.278 33.045 31.823 -0.094 0.000 0.984 100 V HN 1.054 nan 8.190 nan 0.000 0.451 101 A N 7.717 130.574 122.820 0.062 0.000 2.475 101 A HA 0.964 5.284 4.320 0.000 0.000 0.301 101 A C -2.943 174.723 177.584 0.137 0.000 1.059 101 A CA -1.872 50.194 52.037 0.048 0.000 0.710 101 A CB 2.156 21.177 19.000 0.035 0.000 1.288 101 A HN 0.567 nan 8.150 nan 0.000 0.408 102 P HA 0.094 nan 4.420 nan 0.000 0.271 102 P C -1.124 176.254 177.300 0.130 0.000 1.218 102 P CA 0.179 63.383 63.100 0.173 0.000 0.780 102 P CB 0.880 32.684 31.700 0.174 0.000 0.901 103 D N 2.561 123.037 120.400 0.126 0.000 2.485 103 D HA 0.088 4.729 4.640 0.000 0.000 0.229 103 D C -0.385 175.947 176.300 0.054 0.000 1.101 103 D CA -0.229 53.815 54.000 0.073 0.000 0.906 103 D CB -0.573 40.260 40.800 0.055 0.000 1.019 103 D HN 0.280 nan 8.370 nan 0.000 0.516 104 T N 1.624 116.205 114.554 0.045 0.000 3.506 104 T HA -0.175 4.175 4.350 0.000 0.000 0.407 104 T C 0.336 175.053 174.700 0.029 0.000 0.766 104 T CA 0.654 62.773 62.100 0.032 0.000 2.070 104 T CB -1.380 67.500 68.868 0.021 0.000 1.712 104 T HN 0.581 nan 8.240 nan 0.000 0.692 105 A N 1.421 124.261 122.820 0.035 0.000 2.491 105 A HA 0.567 4.887 4.320 0.000 0.000 0.261 105 A C 1.142 178.723 177.584 -0.006 0.000 1.101 105 A CA 0.492 52.536 52.037 0.013 0.000 0.772 105 A CB -0.018 18.993 19.000 0.018 0.000 1.043 105 A HN 2.107 nan 8.150 nan 0.000 0.501 106 G N 0.879 109.668 108.800 -0.018 0.000 2.693 106 G HA2 0.509 4.469 3.960 0.000 0.000 0.290 106 G HA3 0.509 4.469 3.960 0.000 0.000 0.290 106 G C -0.069 174.830 174.900 -0.002 0.000 1.378 106 G CA -0.130 44.961 45.100 -0.015 0.000 1.120 106 G HN 1.841 nan 8.290 nan 0.000 0.609 107 G N 1.215 110.016 108.800 0.002 0.000 5.253 107 G HA2 0.609 4.569 3.960 0.000 0.000 0.238 107 G HA3 0.609 4.569 3.960 0.000 0.000 0.238 107 G C 0.879 175.793 174.900 0.023 0.000 0.867 107 G CA 1.225 46.335 45.100 0.017 0.000 0.717 107 G HN 2.439 nan 8.290 nan 0.000 0.405 108 T N -3.014 111.550 114.554 0.017 0.000 3.795 108 T HA 0.074 4.424 4.350 0.000 0.000 0.370 108 T C 1.221 175.943 174.700 0.036 0.000 0.761 108 T CA 1.785 63.898 62.100 0.021 0.000 1.923 108 T CB -1.637 67.242 68.868 0.019 0.000 1.795 108 T HN 1.927 nan 8.240 nan 0.000 0.762 109 G N 0.280 109.109 108.800 0.048 0.000 3.307 109 G HA2 0.451 4.411 3.960 0.000 0.000 0.147 109 G HA3 0.451 4.411 3.960 0.000 0.000 0.147 109 G C -0.864 174.125 174.900 0.148 0.000 1.183 109 G CA -0.155 44.999 45.100 0.089 0.000 1.485 109 G HN 0.613 nan 8.290 nan 0.000 0.726 110 F N 2.318 122.263 119.950 -0.008 0.000 2.509 110 F HA 0.649 5.176 4.527 0.000 0.000 0.334 110 F C 0.067 175.860 175.800 -0.011 0.000 1.060 110 F CA -1.545 56.447 58.000 -0.013 0.000 0.997 110 F CB 1.258 40.256 39.000 -0.004 0.000 1.271 110 F HN 0.202 nan 8.300 nan 0.000 0.488 111 N N 3.340 121.412 118.700 -1.046 0.000 2.412 111 N HA -0.025 4.715 4.740 0.000 0.000 0.254 111 N C -0.048 175.290 175.510 -0.287 0.000 1.232 111 N CA 0.167 52.819 53.050 -0.663 0.000 0.880 111 N CB 0.216 38.212 38.487 -0.818 0.000 1.076 111 N HN 0.580 nan 8.380 nan 0.000 0.458 112 N N 0.383 119.022 118.700 -0.101 0.000 2.374 112 N HA 0.213 4.953 4.740 0.000 0.000 0.272 112 N C 0.918 176.469 175.510 0.069 0.000 1.340 112 N CA -0.025 53.034 53.050 0.015 0.000 0.919 112 N CB -0.249 38.252 38.487 0.023 0.000 1.087 112 N HN 0.551 nan 8.380 nan 0.000 0.454 113 G N -1.242 107.611 108.800 0.087 0.000 2.938 113 G HA2 0.641 4.601 3.960 0.000 0.000 0.258 113 G HA3 0.641 4.601 3.960 0.000 0.000 0.258 113 G C -1.190 173.843 174.900 0.221 0.000 1.356 113 G CA -0.388 44.780 45.100 0.114 0.000 1.052 113 G HN 0.480 nan 8.290 nan 0.000 0.550 114 F N -2.201 117.820 119.950 0.117 0.000 2.711 114 F HA 0.795 5.322 4.527 0.000 0.000 0.313 114 F C -0.414 175.486 175.800 0.166 0.000 1.141 114 F CA -0.918 57.145 58.000 0.104 0.000 0.941 114 F CB 1.540 40.581 39.000 0.068 0.000 1.349 114 F HN 0.718 nan 8.300 nan 0.000 0.464 115 T N -0.553 114.183 114.554 0.303 0.000 2.907 115 T HA 0.791 5.141 4.350 0.000 0.000 0.292 115 T C -1.071 173.825 174.700 0.328 0.000 1.043 115 T CA -0.675 61.546 62.100 0.202 0.000 1.003 115 T CB 1.937 70.845 68.868 0.067 0.000 1.084 115 T HN 0.766 nan 8.240 nan 0.000 0.483 116 I N 2.131 122.878 120.570 0.295 0.000 2.411 116 I HA 0.342 4.512 4.170 0.000 0.000 0.284 116 I C -0.220 175.889 176.117 -0.014 0.000 1.012 116 I CA -0.653 60.807 61.300 0.265 0.000 1.119 116 I CB 1.908 40.210 38.000 0.503 0.000 1.261 116 I HN 0.700 nan 8.210 nan 0.000 0.448 117 T N 3.528 118.047 114.554 -0.057 0.000 2.824 117 T HA 0.374 4.724 4.350 0.000 0.000 0.280 117 T C -0.142 174.481 174.700 -0.129 0.000 0.995 117 T CA -0.400 61.595 62.100 -0.174 0.000 1.009 117 T CB 1.717 70.523 68.868 -0.102 0.000 0.955 117 T HN 0.535 nan 8.240 nan 0.000 0.452 118 T N 4.026 118.459 114.554 -0.202 0.000 2.841 118 T HA 0.429 4.779 4.350 0.000 0.000 0.285 118 T C -0.727 173.972 174.700 -0.001 0.000 0.991 118 T CA -0.883 61.196 62.100 -0.034 0.000 0.966 118 T CB 0.335 69.185 68.868 -0.030 0.000 0.962 118 T HN 0.488 nan 8.240 nan 0.000 0.438 119 N N 3.164 121.919 118.700 0.092 0.000 2.472 119 N HA 0.369 5.109 4.740 0.000 0.000 0.289 119 N C -0.338 175.250 175.510 0.130 0.000 1.156 119 N CA -0.607 52.495 53.050 0.087 0.000 0.940 119 N CB 1.265 39.811 38.487 0.098 0.000 1.200 119 N HN 0.716 nan 8.380 nan 0.000 0.511 120 K N -0.678 119.762 120.400 0.067 0.000 3.077 120 K HA -0.139 4.181 4.320 0.000 0.000 0.264 120 K C -0.705 175.886 176.600 -0.015 0.000 1.008 120 K CA 0.135 56.449 56.287 0.045 0.000 0.740 120 K CB -1.588 30.972 32.500 0.100 0.000 1.273 120 K HN 0.274 nan 8.250 nan 0.000 0.477 121 V N 1.015 120.881 119.914 -0.079 0.000 2.508 121 V HA 0.110 4.230 4.120 0.000 0.000 0.281 121 V C -1.605 174.245 176.094 -0.408 0.000 1.041 121 V CA -1.348 60.773 62.300 -0.298 0.000 1.016 121 V CB 0.804 32.529 31.823 -0.163 0.000 0.984 121 V HN 0.075 nan 8.190 nan 0.000 0.478 122 P HA 0.040 nan 4.420 nan 0.000 0.270 122 P C 0.747 177.860 177.300 -0.311 0.000 1.223 122 P CA -0.155 62.656 63.100 -0.482 0.000 0.785 122 P CB 0.511 31.828 31.700 -0.637 0.000 0.923 123 Q N 1.362 121.051 119.800 -0.184 0.000 2.045 123 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 123 Q C 1.995 177.940 176.000 -0.091 0.000 0.991 123 Q CA 2.508 58.243 55.803 -0.113 0.000 0.851 123 Q CB -0.870 27.824 28.738 -0.073 0.000 0.911 123 Q HN 0.436 nan 8.270 nan 0.000 0.418 124 S N -0.316 115.334 115.700 -0.083 0.000 2.359 124 S HA -0.152 4.319 4.470 0.000 0.000 0.224 124 S C 1.958 176.542 174.600 -0.026 0.000 1.035 124 S CA 1.575 59.753 58.200 -0.037 0.000 1.018 124 S CB -0.287 62.907 63.200 -0.011 0.000 0.876 124 S HN 0.491 nan 8.310 nan 0.000 0.448 125 A N 0.278 123.052 122.820 -0.077 0.000 1.902 125 A HA -0.130 4.190 4.320 0.000 0.000 0.217 125 A C 2.633 180.218 177.584 0.002 0.000 1.181 125 A CA 1.660 53.686 52.037 -0.019 0.000 0.623 125 A CB -1.646 17.229 19.000 -0.208 0.000 0.818 125 A HN 0.773 nan 8.150 nan 0.000 0.443 126 c N -0.810 117.746 118.600 -0.073 0.000 2.413 126 c HA -0.083 4.487 4.570 0.000 0.000 0.276 126 c C 2.651 176.754 174.090 0.021 0.000 1.248 126 c CA 1.463 57.780 56.329 -0.020 0.000 1.742 126 c CB -1.395 41.078 42.510 -0.060 0.000 2.017 126 c HN 0.408 nan 8.230 nan 0.000 0.481 127 V N 1.860 121.778 119.914 0.006 0.000 2.307 127 V HA -0.142 3.978 4.120 0.000 0.000 0.245 127 V C 2.846 178.959 176.094 0.031 0.000 1.045 127 V CA 2.456 64.764 62.300 0.013 0.000 1.024 127 V CB -0.944 30.881 31.823 0.003 0.000 0.651 127 V HN 0.814 nan 8.190 nan 0.000 0.449 128 S N 0.081 115.809 115.700 0.047 0.000 2.383 128 S HA -0.099 4.371 4.470 0.000 0.000 0.227 128 S C 1.961 176.612 174.600 0.085 0.000 1.026 128 S CA 1.491 59.728 58.200 0.062 0.000 0.981 128 S CB -0.587 62.659 63.200 0.077 0.000 0.818 128 S HN 0.523 nan 8.310 nan 0.000 0.472 129 I N 2.803 123.451 120.570 0.130 0.000 2.233 129 I HA -0.149 4.021 4.170 0.000 0.000 0.243 129 I C 3.056 179.253 176.117 0.134 0.000 1.093 129 I CA 1.324 62.730 61.300 0.177 0.000 1.380 129 I CB -0.609 37.578 38.000 0.312 0.000 1.067 129 I HN 0.512 nan 8.210 nan 0.000 0.413 130 S N 0.460 116.241 115.700 0.136 0.000 2.368 130 S HA -0.209 4.261 4.470 0.000 0.000 0.225 130 S C 2.141 176.760 174.600 0.032 0.000 1.030 130 S CA 1.728 60.001 58.200 0.121 0.000 0.999 130 S CB -1.314 61.935 63.200 0.081 0.000 0.844 130 S HN 0.582 nan 8.310 nan 0.000 0.459 131 T N -0.675 113.885 114.554 0.011 0.000 2.821 131 T HA 0.125 4.476 4.350 0.000 0.000 0.267 131 T C 2.051 176.744 174.700 -0.012 0.000 1.046 131 T CA 1.138 63.229 62.100 -0.015 0.000 1.139 131 T CB -1.332 67.529 68.868 -0.012 0.000 0.871 131 T HN 0.485 nan 8.240 nan 0.000 0.454 132 G N 1.581 110.384 108.800 0.005 0.000 2.418 132 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 132 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 132 G C 1.626 176.505 174.900 -0.034 0.000 1.158 132 G CA 0.931 46.030 45.100 -0.002 0.000 0.771 132 G HN 0.339 nan 8.290 nan 0.000 0.545 133 M N 1.081 120.639 119.600 -0.070 0.000 2.229 133 M HA 0.017 4.497 4.480 0.000 0.000 0.264 133 M C 2.711 178.957 176.300 -0.091 0.000 1.063 133 M CA 1.160 56.372 55.300 -0.146 0.000 1.114 133 M CB -0.978 31.416 32.600 -0.344 0.000 1.387 133 M HN 0.355 nan 8.290 nan 0.000 0.420 134 S N 0.500 116.165 115.700 -0.059 0.000 2.355 134 S HA -0.105 4.365 4.470 0.000 0.000 0.222 134 S C 2.065 176.640 174.600 -0.040 0.000 1.031 134 S CA 1.119 59.288 58.200 -0.052 0.000 0.993 134 S CB 0.031 63.195 63.200 -0.060 0.000 0.859 134 S HN 0.462 nan 8.310 nan 0.000 0.453 135 R N 0.533 121.014 120.500 -0.032 0.000 2.092 135 R HA 0.002 4.342 4.340 0.000 0.000 0.231 135 R C 2.747 179.037 176.300 -0.017 0.000 1.119 135 R CA 1.340 57.428 56.100 -0.021 0.000 0.970 135 R CB -0.749 29.542 30.300 -0.015 0.000 0.864 135 R HN 0.428 nan 8.270 nan 0.000 0.440 136 S N -0.293 115.395 115.700 -0.021 0.000 2.402 136 S HA -0.132 4.338 4.470 0.000 0.000 0.233 136 S C 1.560 176.156 174.600 -0.006 0.000 1.030 136 S CA 1.501 59.694 58.200 -0.012 0.000 1.003 136 S CB -0.439 62.750 63.200 -0.018 0.000 0.813 136 S HN 0.664 nan 8.310 nan 0.000 0.477 137 G N -0.561 108.229 108.800 -0.017 0.000 2.168 137 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 137 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 137 G C 0.771 175.672 174.900 0.000 0.000 0.977 137 G CA 0.559 45.651 45.100 -0.012 0.000 0.659 137 G HN 0.915 nan 8.290 nan 0.000 0.533 138 G N -0.426 108.384 108.800 0.016 0.000 2.777 138 G HA2 0.387 4.348 3.960 0.000 0.000 0.211 138 G HA3 0.387 4.348 3.960 0.000 0.000 0.211 138 G C 0.996 175.928 174.900 0.053 0.000 1.149 138 G CA 1.682 46.828 45.100 0.077 0.000 0.785 138 G HN 1.434 nan 8.290 nan 0.000 0.536 139 T N -2.660 111.816 114.554 -0.130 0.000 2.824 139 T HA 0.483 4.833 4.350 0.000 0.000 0.277 139 T C 0.764 175.327 174.700 -0.228 0.000 0.975 139 T CA -0.138 61.715 62.100 -0.412 0.000 0.966 139 T CB 1.757 70.353 68.868 -0.454 0.000 1.054 139 T HN -0.164 nan 8.240 nan 0.000 0.533 140 S N 0.140 115.676 115.700 -0.274 0.000 2.601 140 S HA 0.604 5.074 4.470 0.000 0.000 0.244 140 S C 0.328 174.855 174.600 -0.121 0.000 1.001 140 S CA -0.126 57.992 58.200 -0.137 0.000 0.984 140 S CB -0.125 63.015 63.200 -0.101 0.000 0.842 140 S HN 1.334 nan 8.310 nan 0.000 0.474 141 G N 1.179 109.897 108.800 -0.136 0.000 2.343 141 G HA2 0.311 4.271 3.960 0.000 0.000 0.298 141 G HA3 0.311 4.271 3.960 0.000 0.000 0.298 141 G C -1.713 173.161 174.900 -0.043 0.000 1.644 141 G CA -0.945 44.115 45.100 -0.068 0.000 0.958 141 G HN 0.201 nan 8.290 nan 0.000 0.702 142 I N 0.879 121.474 120.570 0.042 0.000 2.533 142 I HA 0.447 4.617 4.170 0.000 0.000 0.290 142 I C -0.279 175.911 176.117 0.122 0.000 1.056 142 I CA -0.825 60.541 61.300 0.109 0.000 1.057 142 I CB 2.531 40.617 38.000 0.143 0.000 1.240 142 I HN 0.303 nan 8.210 nan 0.000 0.423 143 K N 6.995 127.405 120.400 0.015 0.000 2.292 143 K HA 0.691 5.012 4.320 0.000 0.000 0.257 143 K C -1.081 175.502 176.600 -0.029 0.000 0.940 143 K CA -0.613 55.667 56.287 -0.011 0.000 0.811 143 K CB 2.688 35.134 32.500 -0.089 0.000 1.120 143 K HN 0.474 nan 8.250 nan 0.000 0.428 144 I N 3.597 124.184 120.570 0.027 0.000 2.390 144 I HA 0.129 4.299 4.170 0.000 0.000 0.283 144 I C 0.042 176.145 176.117 -0.024 0.000 1.016 144 I CA -0.345 60.960 61.300 0.008 0.000 1.151 144 I CB 0.742 38.788 38.000 0.078 0.000 1.293 144 I HN 0.853 nan 8.210 nan 0.000 0.458 145 N N 3.559 122.228 118.700 -0.053 0.000 1.188 145 N HA -0.243 4.497 4.740 0.000 0.000 0.128 145 N C 1.193 176.669 175.510 -0.057 0.000 0.759 145 N CA 1.495 54.514 53.050 -0.051 0.000 0.905 145 N CB -0.841 37.624 38.487 -0.037 0.000 1.156 145 N HN 0.802 nan 8.380 nan 0.000 0.553 146 G N 0.144 108.912 108.800 -0.052 0.000 3.327 146 G HA2 0.130 4.090 3.960 0.000 0.000 0.240 146 G HA3 0.130 4.090 3.960 0.000 0.000 0.240 146 G C -0.519 174.330 174.900 -0.085 0.000 1.222 146 G CA 0.052 45.116 45.100 -0.061 0.000 0.871 146 G HN 0.362 nan 8.290 nan 0.000 0.525 147 N N 1.470 120.108 118.700 -0.103 0.000 2.476 147 N HA 0.116 4.856 4.740 0.000 0.000 0.257 147 N C -1.400 173.946 175.510 -0.273 0.000 0.970 147 N CA -0.438 52.493 53.050 -0.199 0.000 0.938 147 N CB 1.585 39.965 38.487 -0.179 0.000 1.144 147 N HN -0.016 nan 8.380 nan 0.000 0.500 148 N N 1.513 120.048 118.700 -0.275 0.000 2.527 148 N HA 0.088 4.828 4.740 0.000 0.000 0.236 148 N C -1.009 174.355 175.510 -0.244 0.000 0.999 148 N CA -0.349 52.580 53.050 -0.202 0.000 0.935 148 N CB -0.007 38.410 38.487 -0.118 0.000 1.132 148 N HN 0.385 nan 8.380 nan 0.000 0.511 149 H N 1.215 120.265 119.070 -0.033 0.000 3.045 149 H HA 0.073 4.629 4.556 0.000 0.000 0.254 149 H C 1.336 176.644 175.328 -0.033 0.000 1.747 149 H CA -0.011 56.021 56.048 -0.027 0.000 1.444 149 H CB 0.095 29.846 29.762 -0.019 0.000 1.778 149 H HN 0.504 nan 8.280 nan 0.000 0.544 150 T N -2.163 112.407 114.554 0.026 0.000 3.025 150 T HA -0.190 4.160 4.350 0.000 0.000 0.270 150 T C 1.370 176.076 174.700 0.009 0.000 1.126 150 T CA 1.005 63.106 62.100 0.002 0.000 1.105 150 T CB 0.022 68.879 68.868 -0.018 0.000 0.884 150 T HN 0.565 nan 8.240 nan 0.000 0.522 151 D N 1.107 121.527 120.400 0.033 0.000 2.340 151 D HA 0.335 4.975 4.640 0.000 0.000 0.220 151 D C 1.267 177.574 176.300 0.013 0.000 1.039 151 D CA 0.429 54.441 54.000 0.020 0.000 0.866 151 D CB -0.580 40.236 40.800 0.027 0.000 0.913 151 D HN 0.594 nan 8.370 nan 0.000 0.523 152 A N -0.185 122.647 122.820 0.021 0.000 2.816 152 A HA -0.293 4.028 4.320 0.000 0.000 0.270 152 A C 0.504 178.076 177.584 -0.020 0.000 1.413 152 A CA 1.305 53.338 52.037 -0.006 0.000 0.866 152 A CB -2.507 16.470 19.000 -0.037 0.000 1.032 152 A HN 0.462 nan 8.150 nan 0.000 0.642 153 K N 0.201 120.592 120.400 -0.015 0.000 2.339 153 K HA 0.611 4.931 4.320 0.000 0.000 0.264 153 K C -1.074 175.432 176.600 -0.156 0.000 0.986 153 K CA -0.431 55.823 56.287 -0.055 0.000 0.866 153 K CB 1.425 33.910 32.500 -0.025 0.000 1.103 153 K HN 0.304 nan 8.250 nan 0.000 0.441 154 V N 4.008 123.808 119.914 -0.190 0.000 2.482 154 V HA 0.262 4.383 4.120 0.000 0.000 0.295 154 V C -0.056 175.942 176.094 -0.159 0.000 1.026 154 V CA -0.811 61.303 62.300 -0.310 0.000 0.856 154 V CB 1.671 33.291 31.823 -0.338 0.000 1.001 154 V HN 0.983 nan 8.190 nan 0.000 0.424 155 T N 1.809 116.284 114.554 -0.132 0.000 2.902 155 T HA 0.639 4.989 4.350 0.000 0.000 0.280 155 T C 1.367 176.034 174.700 -0.055 0.000 0.992 155 T CA 0.103 62.162 62.100 -0.069 0.000 1.015 155 T CB 1.937 70.778 68.868 -0.045 0.000 1.044 155 T HN 0.736 nan 8.240 nan 0.000 0.520 156 A N 0.569 123.370 122.820 -0.032 0.000 1.933 156 A HA -0.058 4.262 4.320 0.000 0.000 0.218 156 A C 2.129 179.703 177.584 -0.017 0.000 1.175 156 A CA 1.605 53.631 52.037 -0.020 0.000 0.628 156 A CB -1.016 17.978 19.000 -0.010 0.000 0.814 156 A HN 0.896 nan 8.150 nan 0.000 0.444 157 E N 0.039 120.230 120.200 -0.015 0.000 2.077 157 E HA -0.096 4.254 4.350 0.000 0.000 0.193 157 E C 1.794 178.391 176.600 -0.005 0.000 0.989 157 E CA 1.117 57.512 56.400 -0.008 0.000 0.800 157 E CB -0.334 29.363 29.700 -0.005 0.000 0.746 157 E HN 0.710 nan 8.360 nan 0.000 0.452 158 I N 0.421 120.983 120.570 -0.014 0.000 2.202 158 I HA -0.256 3.914 4.170 0.000 0.000 0.242 158 I C 2.291 178.411 176.117 0.005 0.000 1.091 158 I CA 1.013 62.315 61.300 0.002 0.000 1.368 158 I CB -0.342 37.641 38.000 -0.028 0.000 1.058 158 I HN 0.104 nan 8.210 nan 0.000 0.410 159 A N 0.267 123.072 122.820 -0.025 0.000 1.883 159 A HA -0.231 4.089 4.320 0.000 0.000 0.217 159 A C 2.470 180.053 177.584 -0.000 0.000 1.186 159 A CA 2.339 54.369 52.037 -0.011 0.000 0.624 159 A CB -0.903 18.085 19.000 -0.020 0.000 0.822 159 A HN 0.396 nan 8.150 nan 0.000 0.444 160 S N -0.493 115.205 115.700 -0.004 0.000 2.387 160 S HA -0.181 4.289 4.470 0.000 0.000 0.230 160 S C 2.304 176.904 174.600 -0.001 0.000 1.035 160 S CA 1.672 59.870 58.200 -0.004 0.000 1.014 160 S CB -0.358 62.840 63.200 -0.003 0.000 0.836 160 S HN 0.716 nan 8.310 nan 0.000 0.466 161 S N 0.836 116.540 115.700 0.005 0.000 2.371 161 S HA -0.013 4.457 4.470 0.000 0.000 0.221 161 S C 1.771 176.377 174.600 0.010 0.000 1.036 161 S CA 0.688 58.893 58.200 0.008 0.000 0.965 161 S CB -0.219 62.989 63.200 0.013 0.000 0.845 161 S HN 0.543 nan 8.310 nan 0.000 0.475 162 E N 0.001 120.215 120.200 0.023 0.000 2.208 162 E HA 0.008 4.358 4.350 0.000 0.000 0.193 162 E C 0.238 176.843 176.600 0.008 0.000 0.988 162 E CA 0.234 56.650 56.400 0.026 0.000 0.828 162 E CB -0.070 29.671 29.700 0.069 0.000 0.763 162 E HN 0.405 nan 8.360 nan 0.000 0.478 163 c N 2.801 121.402 118.600 0.001 0.000 2.576 163 c HA 0.154 4.724 4.570 0.000 0.000 0.401 163 c C 1.048 175.124 174.090 -0.024 0.000 1.314 163 c CA -0.721 55.598 56.329 -0.017 0.000 1.855 163 c CB -0.524 41.972 42.510 -0.023 0.000 2.537 163 c HN 0.299 nan 8.230 nan 0.000 0.578 164 T N 1.324 115.859 114.554 -0.032 0.000 2.922 164 T HA 0.622 4.972 4.350 0.000 0.000 0.285 164 T C 0.231 174.907 174.700 -0.040 0.000 1.005 164 T CA -0.569 61.513 62.100 -0.031 0.000 1.061 164 T CB 1.090 69.941 68.868 -0.029 0.000 1.007 164 T HN 0.938 nan 8.240 nan 0.000 0.502 165 A N 2.163 124.963 122.820 -0.033 0.000 2.507 165 A HA 0.327 4.647 4.320 0.000 0.000 0.235 165 A C 0.403 177.962 177.584 -0.042 0.000 1.070 165 A CA -0.483 51.533 52.037 -0.035 0.000 0.768 165 A CB -0.327 18.658 19.000 -0.025 0.000 1.011 165 A HN 0.898 nan 8.150 nan 0.000 0.502 166 D N 0.729 121.100 120.400 -0.048 0.000 2.360 166 D HA 0.118 4.758 4.640 0.000 0.000 0.242 166 D C -0.375 175.906 176.300 -0.032 0.000 1.184 166 D CA 0.237 54.207 54.000 -0.051 0.000 0.930 166 D CB 0.365 41.131 40.800 -0.057 0.000 1.161 166 D HN 0.417 nan 8.370 nan 0.000 0.447 167 N N 0.416 119.100 118.700 -0.026 0.000 2.699 167 N HA 0.342 5.083 4.740 0.000 0.000 0.232 167 N C 0.958 176.462 175.510 -0.010 0.000 1.027 167 N CA -0.027 53.014 53.050 -0.015 0.000 0.920 167 N CB 1.058 39.538 38.487 -0.012 0.000 1.148 167 N HN 0.662 nan 8.380 nan 0.000 0.509 168 G N 2.887 111.682 108.800 -0.008 0.000 2.557 168 G HA2 -0.374 3.586 3.960 0.000 0.000 0.292 168 G HA3 -0.374 3.586 3.960 0.000 0.000 0.292 168 G C 0.511 175.410 174.900 -0.002 0.000 1.162 168 G CA 0.393 45.491 45.100 -0.003 0.000 0.964 168 G HN 0.664 nan 8.290 nan 0.000 0.541 169 R N 0.084 120.588 120.500 0.006 0.000 2.468 169 R HA 0.433 4.774 4.340 0.000 0.000 0.280 169 R C -0.008 176.300 176.300 0.014 0.000 0.963 169 R CA 0.539 56.648 56.100 0.014 0.000 1.083 169 R CB 0.179 30.498 30.300 0.031 0.000 1.200 169 R HN 0.347 nan 8.270 nan 0.000 0.541 170 T N 1.122 115.675 114.554 -0.001 0.000 2.767 170 T HA 0.407 4.758 4.350 0.000 0.000 0.284 170 T C 0.275 174.950 174.700 -0.040 0.000 0.973 170 T CA -0.431 61.668 62.100 -0.003 0.000 0.996 170 T CB 1.697 70.569 68.868 0.007 0.000 0.927 170 T HN 0.385 nan 8.240 nan 0.000 0.456 171 G N 1.291 110.048 108.800 -0.073 0.000 2.483 171 G HA2 0.393 4.353 3.960 0.000 0.000 0.248 171 G HA3 0.393 4.353 3.960 0.000 0.000 0.248 171 G C 0.841 175.699 174.900 -0.070 0.000 1.248 171 G CA -0.432 44.592 45.100 -0.128 0.000 0.838 171 G HN 0.769 nan 8.290 nan 0.000 0.566 172 T N -1.473 113.037 114.554 -0.073 0.000 3.132 172 T HA 0.227 4.577 4.350 0.000 0.000 0.274 172 T C 0.377 175.049 174.700 -0.048 0.000 1.011 172 T CA -0.590 61.483 62.100 -0.045 0.000 0.899 172 T CB 0.006 68.852 68.868 -0.037 0.000 1.089 172 T HN 0.325 nan 8.240 nan 0.000 0.543 173 N N 1.839 120.499 118.700 -0.067 0.000 2.443 173 N HA 0.403 5.143 4.740 0.000 0.000 0.295 173 N C -1.022 174.453 175.510 -0.058 0.000 1.076 173 N CA -0.246 52.766 53.050 -0.063 0.000 0.919 173 N CB 1.914 40.355 38.487 -0.077 0.000 1.176 173 N HN 0.133 nan 8.380 nan 0.000 0.487 174 T N 2.177 116.692 114.554 -0.065 0.000 2.770 174 T HA 0.464 4.814 4.350 0.000 0.000 0.283 174 T C 0.184 174.797 174.700 -0.145 0.000 0.988 174 T CA -0.484 61.564 62.100 -0.086 0.000 0.957 174 T CB 0.751 69.576 68.868 -0.072 0.000 0.930 174 T HN 0.147 nan 8.240 nan 0.000 0.443 175 L N 3.377 124.458 121.223 -0.236 0.000 2.329 175 L HA 0.783 5.123 4.340 0.000 0.000 0.279 175 L C -0.671 175.792 176.870 -0.680 0.000 1.014 175 L CA -1.129 53.460 54.840 -0.418 0.000 0.814 175 L CB 1.862 43.656 42.059 -0.442 0.000 1.257 175 L HN 0.319 nan 8.230 nan 0.000 0.424 176 V N 2.539 122.045 119.914 -0.681 0.000 2.588 176 V HA 0.465 4.585 4.120 0.000 0.000 0.304 176 V C -0.934 174.791 176.094 -0.615 0.000 1.042 176 V CA -0.520 61.414 62.300 -0.611 0.000 0.877 176 V CB 1.811 33.471 31.823 -0.271 0.000 0.996 176 V HN 0.352 nan 8.190 nan 0.000 0.425 177 F N 2.648 122.539 119.950 -0.099 0.000 2.426 177 F HA 0.576 5.103 4.527 0.000 0.000 0.348 177 F C 0.367 176.005 175.800 -0.269 0.000 1.124 177 F CA -1.036 56.850 58.000 -0.191 0.000 1.008 177 F CB 1.088 40.018 39.000 -0.117 0.000 1.139 177 F HN 0.413 nan 8.300 nan 0.000 0.452 178 N N 1.326 119.876 118.700 -0.250 0.000 2.502 178 N HA 0.632 5.372 4.740 0.000 0.000 0.280 178 N C -1.814 173.302 175.510 -0.657 0.000 1.223 178 N CA -0.599 52.264 53.050 -0.312 0.000 0.966 178 N CB 0.977 39.358 38.487 -0.176 0.000 1.203 178 N HN 0.414 nan 8.380 nan 0.000 0.565 179 Y N 0.199 120.310 120.300 -0.314 0.000 2.275 179 Y HA 0.253 4.803 4.550 0.000 0.000 0.319 179 Y C -0.825 174.917 175.900 -0.263 0.000 1.204 179 Y CA -0.886 56.977 58.100 -0.396 0.000 1.136 179 Y CB 0.789 38.682 38.460 -0.945 0.000 1.228 179 Y HN 0.595 nan 8.280 nan 0.000 0.413 180 N N 2.570 121.287 118.700 0.028 0.000 2.569 180 N HA -0.043 4.697 4.740 0.000 0.000 0.297 180 N C 0.173 175.685 175.510 0.003 0.000 1.415 180 N CA 1.775 54.844 53.050 0.032 0.000 0.742 180 N CB 0.057 38.596 38.487 0.087 0.000 1.031 180 N HN 1.228 nan 8.380 nan 0.000 0.485 181 G N 0.000 108.796 108.800 -0.007 0.000 5.446 181 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 181 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 181 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 181 G HN 0.000 nan 8.290 nan 0.000 0.925