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 3okx_1_A DATA FIRST_RESID 6 DATA SEQUENCE DIRAGELASD WSGSPDAGVV FIGRIHTPWN RLKECPRHGR ADGPVCRIEV DATA SEQUENCE FETWLPALAG IDDGTLLEVF YWLHRSRRDL LLQCPXXXGD ARGTFSIRSP DATA SEQUENCE LRPNPIGTSI ARVDRRDGAN LFIRGLDCLD GTPLVDLKPD RAEFXPLAPP DATA SEQUENCE KPGDFQVGE 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.295 176.300 -0.009 0.000 2.045 6 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 6 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 7 I N -1.063 119.502 120.570 -0.010 0.000 3.023 7 I HA 0.686 4.852 4.170 -0.005 0.000 0.312 7 I C 0.001 176.109 176.117 -0.014 0.000 1.056 7 I CA -1.164 60.127 61.300 -0.014 0.000 1.033 7 I CB 1.796 39.786 38.000 -0.017 0.000 1.233 7 I HN -0.023 nan 8.210 nan 0.000 0.462 8 R N 1.994 122.483 120.500 -0.018 0.000 2.582 8 R HA 0.539 4.876 4.340 -0.005 0.000 0.271 8 R C 0.039 176.329 176.300 -0.016 0.000 1.078 8 R CA -0.406 55.684 56.100 -0.017 0.000 1.127 8 R CB 0.703 30.992 30.300 -0.019 0.000 1.038 8 R HN 0.822 nan 8.270 nan 0.000 0.500 9 A N 1.155 123.967 122.820 -0.014 0.000 2.540 9 A HA 0.353 4.670 4.320 -0.005 0.000 0.239 9 A C 1.358 178.933 177.584 -0.015 0.000 1.061 9 A CA 0.801 52.831 52.037 -0.013 0.000 0.758 9 A CB -0.447 18.547 19.000 -0.011 0.000 0.991 9 A HN 0.932 nan 8.150 nan 0.000 0.502 10 G N 1.329 110.119 108.800 -0.016 0.000 2.217 10 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.246 10 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.246 10 G C 0.098 174.985 174.900 -0.023 0.000 0.990 10 G CA 0.523 45.612 45.100 -0.018 0.000 0.627 10 G HN 0.870 nan 8.290 nan 0.000 0.522 11 E N -0.610 119.576 120.200 -0.024 0.000 2.250 11 E HA 0.727 5.074 4.350 -0.005 0.000 0.265 11 E C -0.767 175.815 176.600 -0.029 0.000 1.033 11 E CA -0.805 55.577 56.400 -0.031 0.000 0.888 11 E CB 1.997 31.678 29.700 -0.032 0.000 1.151 11 E HN 0.283 nan 8.360 nan 0.000 0.412 12 L N 0.747 121.948 121.223 -0.036 0.000 2.436 12 L HA 0.611 4.948 4.340 -0.005 0.000 0.268 12 L C -1.637 175.211 176.870 -0.036 0.000 0.974 12 L CA -0.345 54.476 54.840 -0.032 0.000 0.826 12 L CB 1.719 43.757 42.059 -0.035 0.000 1.291 12 L HN 0.608 nan 8.230 nan 0.000 0.406 13 A N 2.619 125.427 122.820 -0.020 0.000 2.355 13 A HA 0.821 5.138 4.320 -0.005 0.000 0.324 13 A C -0.383 177.205 177.584 0.007 0.000 1.117 13 A CA -0.142 51.888 52.037 -0.012 0.000 0.785 13 A CB 1.210 20.210 19.000 -0.000 0.000 1.254 13 A HN 0.893 nan 8.150 nan 0.000 0.453 14 S N 0.538 116.250 115.700 0.021 0.000 2.584 14 S HA 0.405 4.872 4.470 -0.005 0.000 0.273 14 S C -0.509 174.153 174.600 0.104 0.000 1.311 14 S CA -0.211 58.028 58.200 0.066 0.000 1.034 14 S CB 0.937 64.185 63.200 0.080 0.000 0.939 14 S HN 0.598 nan 8.310 nan 0.000 0.513 15 D N 0.286 120.755 120.400 0.116 0.000 3.058 15 D HA 0.160 4.796 4.640 -0.005 0.000 0.272 15 D C -0.841 175.549 176.300 0.150 0.000 1.350 15 D CA -0.459 53.603 54.000 0.103 0.000 0.863 15 D CB -0.502 40.333 40.800 0.057 0.000 1.064 15 D HN 0.677 nan 8.370 nan 0.000 0.488 16 W N 2.039 123.344 121.300 0.007 0.000 2.365 16 W HA 0.455 5.115 4.660 -0.001 0.000 0.316 16 W C -0.425 176.105 176.519 0.018 0.000 1.164 16 W CA -0.607 56.747 57.345 0.014 0.000 1.204 16 W CB 1.254 30.726 29.460 0.019 0.000 1.213 16 W HN 0.043 nan 8.180 nan 0.000 0.539 17 S N 4.666 119.920 115.700 -0.743 0.000 2.461 17 S HA 0.723 5.190 4.470 -0.005 0.000 0.216 17 S C -0.614 173.351 174.600 -1.057 0.000 1.201 17 S CA -0.675 57.097 58.200 -0.712 0.000 1.171 17 S CB 0.595 63.610 63.200 -0.309 0.000 1.169 17 S HN 0.851 nan 8.310 nan 0.000 0.456 18 G N 1.321 109.166 108.800 -1.592 0.000 2.680 18 G HA2 0.711 4.668 3.960 -0.005 0.000 0.290 18 G HA3 0.711 4.668 3.960 -0.005 0.000 0.290 18 G C -0.519 174.153 174.900 -0.380 0.000 1.355 18 G CA -0.771 43.769 45.100 -0.934 0.000 0.903 18 G HN 0.935 nan 8.290 nan 0.000 0.474 19 S N 0.799 116.440 115.700 -0.099 0.000 2.603 19 S HA 0.637 5.104 4.470 -0.005 0.000 0.268 19 S C -1.960 172.739 174.600 0.165 0.000 1.317 19 S CA -0.846 57.371 58.200 0.030 0.000 1.012 19 S CB 1.147 64.356 63.200 0.015 0.000 0.926 19 S HN 0.630 nan 8.310 nan 0.000 0.539 20 P HA 0.311 nan 4.420 nan 0.000 0.272 20 P C -0.348 177.024 177.300 0.120 0.000 1.230 20 P CA -0.351 62.851 63.100 0.170 0.000 0.788 20 P CB 0.575 32.350 31.700 0.125 0.000 0.949 21 D N -0.622 119.846 120.400 0.113 0.000 2.338 21 D HA 0.229 4.866 4.640 -0.005 0.000 0.208 21 D C 0.608 176.935 176.300 0.044 0.000 0.997 21 D CA 0.602 54.649 54.000 0.078 0.000 0.880 21 D CB 0.779 41.625 40.800 0.077 0.000 0.980 21 D HN 0.505 nan 8.370 nan 0.000 0.509 22 A N -0.034 122.808 122.820 0.037 0.000 2.593 22 A HA 0.660 4.976 4.320 -0.005 0.000 0.290 22 A C -0.435 177.134 177.584 -0.025 0.000 1.126 22 A CA -0.399 51.640 52.037 0.004 0.000 0.695 22 A CB 1.761 20.761 19.000 -0.000 0.000 1.290 22 A HN 0.029 nan 8.150 nan 0.000 0.414 23 G N -0.595 108.168 108.800 -0.061 0.000 2.416 23 G HA2 0.568 4.525 3.960 -0.005 0.000 0.329 23 G HA3 0.568 4.525 3.960 -0.005 0.000 0.329 23 G C -1.245 173.552 174.900 -0.172 0.000 1.173 23 G CA -0.397 44.631 45.100 -0.120 0.000 0.929 23 G HN 0.864 nan 8.290 nan 0.000 0.475 24 V N 1.980 121.719 119.914 -0.292 0.000 2.435 24 V HA 0.403 4.519 4.120 -0.005 0.000 0.290 24 V C -0.073 175.783 176.094 -0.396 0.000 1.030 24 V CA -0.561 61.529 62.300 -0.350 0.000 0.881 24 V CB 1.756 33.244 31.823 -0.558 0.000 0.983 24 V HN 0.519 nan 8.190 nan 0.000 0.445 25 V N 5.392 125.141 119.914 -0.275 0.000 2.427 25 V HA 0.422 4.539 4.120 -0.005 0.000 0.286 25 V C -0.357 175.653 176.094 -0.140 0.000 1.034 25 V CA -0.643 61.510 62.300 -0.245 0.000 0.893 25 V CB 1.355 33.095 31.823 -0.138 0.000 0.982 25 V HN 0.602 nan 8.190 nan 0.000 0.452 26 F N 5.531 125.384 119.950 -0.161 0.000 2.471 26 F HA 0.303 4.829 4.527 -0.000 0.000 0.365 26 F C 1.184 176.901 175.800 -0.138 0.000 1.095 26 F CA -1.104 56.819 58.000 -0.128 0.000 1.174 26 F CB 0.304 39.310 39.000 0.010 0.000 1.105 26 F HN 0.513 nan 8.300 nan 0.000 0.535 27 I N 0.222 120.641 120.570 -0.251 0.000 3.793 27 I HA 0.548 4.714 4.170 -0.005 0.000 0.315 27 I C 0.825 176.612 176.117 -0.550 0.000 1.275 27 I CA 0.217 61.156 61.300 -0.601 0.000 1.214 27 I CB -0.251 37.191 38.000 -0.931 0.000 1.018 27 I HN 0.487 nan 8.210 nan 0.000 0.439 28 G N 1.066 109.326 108.800 -0.900 0.000 2.341 28 G HA2 0.498 4.454 3.960 -0.005 0.000 0.299 28 G HA3 0.498 4.454 3.960 -0.005 0.000 0.299 28 G C -1.832 172.515 174.900 -0.922 0.000 1.274 28 G CA -0.992 43.220 45.100 -1.480 0.000 0.853 28 G HN 0.255 nan 8.290 nan 0.000 0.493 29 R N -0.612 119.535 120.500 -0.588 0.000 2.651 29 R HA 0.656 4.992 4.340 -0.005 0.000 0.278 29 R C -1.405 174.684 176.300 -0.352 0.000 1.010 29 R CA -0.788 55.107 56.100 -0.342 0.000 0.896 29 R CB 1.598 31.812 30.300 -0.143 0.000 1.211 29 R HN 0.467 nan 8.270 nan 0.000 0.456 30 I N 4.287 124.639 120.570 -0.363 0.000 2.354 30 I HA 0.329 4.496 4.170 -0.005 0.000 0.292 30 I C -0.227 175.675 176.117 -0.358 0.000 0.989 30 I CA -0.832 60.298 61.300 -0.285 0.000 1.188 30 I CB 1.456 39.313 38.000 -0.239 0.000 1.342 30 I HN 0.464 nan 8.210 nan 0.000 0.457 31 H N 4.715 123.736 119.070 -0.083 0.000 2.504 31 H HA 0.460 5.013 4.556 -0.005 0.000 0.322 31 H C -0.101 175.163 175.328 -0.106 0.000 1.055 31 H CA -0.302 55.707 56.048 -0.065 0.000 1.231 31 H CB 1.875 31.615 29.762 -0.036 0.000 1.417 31 H HN 0.643 nan 8.280 nan 0.000 0.472 32 T N -0.513 114.004 114.554 -0.061 0.000 2.838 32 T HA 0.254 4.601 4.350 -0.005 0.000 0.292 32 T C -2.288 172.177 174.700 -0.392 0.000 1.113 32 T CA -2.013 59.927 62.100 -0.268 0.000 1.008 32 T CB 2.175 70.917 68.868 -0.210 0.000 1.259 32 T HN 0.111 nan 8.240 nan 0.000 0.520 33 P HA 0.165 nan 4.420 nan 0.000 0.237 33 P C -0.410 176.580 177.300 -0.517 0.000 1.178 33 P CA 0.343 63.011 63.100 -0.720 0.000 0.766 33 P CB 0.125 31.244 31.700 -0.970 0.000 0.876 34 W N 0.837 122.131 121.300 -0.010 0.000 2.291 34 W HA 0.291 4.947 4.660 -0.006 0.000 0.312 34 W C 0.504 177.014 176.519 -0.014 0.000 1.061 34 W CA -0.576 56.759 57.345 -0.016 0.000 1.296 34 W CB 0.219 29.661 29.460 -0.029 0.000 1.223 34 W HN -0.027 nan 8.180 nan 0.000 0.421 35 N N 1.944 120.743 118.700 0.165 0.000 2.325 35 N HA 0.041 4.777 4.740 -0.005 0.000 0.182 35 N C 0.475 176.039 175.510 0.090 0.000 1.088 35 N CA 0.340 53.449 53.050 0.098 0.000 0.879 35 N CB 0.733 39.257 38.487 0.061 0.000 0.983 35 N HN 0.222 nan 8.380 nan 0.000 0.471 36 R N 0.339 120.902 120.500 0.107 0.000 2.750 36 R HA 0.355 4.691 4.340 -0.005 0.000 0.281 36 R C 1.175 177.506 176.300 0.052 0.000 0.972 36 R CA -0.599 55.541 56.100 0.066 0.000 0.912 36 R CB 1.504 31.834 30.300 0.051 0.000 1.187 36 R HN -0.076 nan 8.270 nan 0.000 0.464 37 L N 1.436 122.668 121.223 0.016 0.000 2.079 37 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 37 L C 2.051 178.886 176.870 -0.057 0.000 1.081 37 L CA 1.716 56.543 54.840 -0.022 0.000 0.752 37 L CB -0.226 41.817 42.059 -0.027 0.000 0.896 37 L HN 0.490 nan 8.230 nan 0.000 0.433 38 K N -0.149 120.229 120.400 -0.038 0.000 2.365 38 K HA -0.127 4.190 4.320 -0.005 0.000 0.199 38 K C 1.772 178.331 176.600 -0.069 0.000 1.045 38 K CA 0.760 57.014 56.287 -0.055 0.000 0.962 38 K CB 0.080 32.560 32.500 -0.032 0.000 0.759 38 K HN 0.422 nan 8.250 nan 0.000 0.469 39 E N 0.026 120.204 120.200 -0.037 0.000 2.216 39 E HA -0.057 4.289 4.350 -0.005 0.000 0.192 39 E C 0.311 176.718 176.600 -0.320 0.000 0.988 39 E CA 0.106 56.497 56.400 -0.015 0.000 0.834 39 E CB 0.107 29.925 29.700 0.197 0.000 0.772 39 E HN 0.184 nan 8.360 nan 0.000 0.479 40 C N 3.703 122.745 119.300 -0.431 0.000 2.653 40 C HA 0.129 4.586 4.460 -0.005 0.000 0.421 40 C C -1.617 172.942 174.990 -0.718 0.000 1.334 40 C CA -1.590 56.903 59.018 -0.875 0.000 1.885 40 C CB -0.408 27.039 27.740 -0.488 0.000 2.645 40 C HN 0.274 nan 8.230 nan 0.000 0.601 41 P HA 0.093 nan 4.420 nan 0.000 0.269 41 P C 0.541 177.615 177.300 -0.376 0.000 1.215 41 P CA -0.102 62.713 63.100 -0.476 0.000 0.780 41 P CB 0.567 32.019 31.700 -0.412 0.000 0.898 42 R N 1.080 121.423 120.500 -0.261 0.000 2.096 42 R HA -0.093 4.244 4.340 -0.005 0.000 0.235 42 R C 0.505 176.489 176.300 -0.528 0.000 1.127 42 R CA 1.345 57.259 56.100 -0.310 0.000 0.968 42 R CB 0.071 30.273 30.300 -0.165 0.000 0.861 42 R HN 0.619 nan 8.270 nan 0.000 0.440 43 H N -2.146 116.856 119.070 -0.113 0.000 2.961 43 H HA 0.253 4.806 4.556 -0.005 0.000 0.371 43 H C -0.640 174.641 175.328 -0.078 0.000 1.190 43 H CA -0.357 55.644 56.048 -0.077 0.000 1.138 43 H CB 1.637 31.368 29.762 -0.051 0.000 1.816 43 H HN 0.320 nan 8.280 nan 0.000 0.551 44 G N 0.897 109.749 108.800 0.087 0.000 2.594 44 G HA2 0.332 4.289 3.960 -0.005 0.000 0.243 44 G HA3 0.332 4.289 3.960 -0.005 0.000 0.243 44 G C -0.214 174.728 174.900 0.071 0.000 1.229 44 G CA -0.385 44.754 45.100 0.064 0.000 0.843 44 G HN 0.414 nan 8.290 nan 0.000 0.578 45 R N 0.371 120.917 120.500 0.076 0.000 2.686 45 R HA 0.448 4.784 4.340 -0.005 0.000 0.286 45 R C 0.973 177.315 176.300 0.069 0.000 0.969 45 R CA -0.389 55.749 56.100 0.063 0.000 0.898 45 R CB 1.997 32.331 30.300 0.057 0.000 1.183 45 R HN 0.545 nan 8.270 nan 0.000 0.456 46 A N 1.538 124.389 122.820 0.051 0.000 2.076 46 A HA -0.190 4.126 4.320 -0.005 0.000 0.220 46 A C 0.924 178.538 177.584 0.050 0.000 1.160 46 A CA 1.948 54.014 52.037 0.048 0.000 0.653 46 A CB -0.288 18.733 19.000 0.035 0.000 0.801 46 A HN 0.793 nan 8.150 nan 0.000 0.455 47 D N -1.229 119.202 120.400 0.051 0.000 2.402 47 D HA 0.276 4.913 4.640 -0.005 0.000 0.216 47 D C 0.843 177.181 176.300 0.063 0.000 1.128 47 D CA 0.370 54.399 54.000 0.048 0.000 0.833 47 D CB -0.758 40.064 40.800 0.037 0.000 0.971 47 D HN 0.244 nan 8.370 nan 0.000 0.503 48 G N 0.732 109.586 108.800 0.089 0.000 2.653 48 G HA2 0.403 4.359 3.960 -0.005 0.000 0.265 48 G HA3 0.403 4.359 3.960 -0.005 0.000 0.265 48 G C -2.412 172.550 174.900 0.105 0.000 1.237 48 G CA -1.088 44.092 45.100 0.132 0.000 0.946 48 G HN 0.028 nan 8.290 nan 0.000 0.522 49 P HA 0.187 nan 4.420 nan 0.000 0.269 49 P C -0.084 177.202 177.300 -0.023 0.000 1.209 49 P CA -0.459 62.640 63.100 -0.001 0.000 0.776 49 P CB 0.795 32.430 31.700 -0.109 0.000 0.876 50 V N 3.132 123.029 119.914 -0.028 0.000 2.572 50 V HA 0.040 4.157 4.120 -0.005 0.000 0.291 50 V C 0.585 176.667 176.094 -0.020 0.000 1.039 50 V CA 0.388 62.692 62.300 0.007 0.000 1.055 50 V CB 0.080 31.916 31.823 0.021 0.000 0.969 50 V HN 0.706 nan 8.190 nan 0.000 0.482 51 C N 4.993 124.305 119.300 0.021 0.000 2.595 51 C HA 0.681 5.137 4.460 -0.005 0.000 0.338 51 C C 0.310 175.355 174.990 0.091 0.000 1.219 51 C CA -0.912 58.109 59.018 0.005 0.000 1.811 51 C CB 1.609 29.329 27.740 -0.033 0.000 2.313 51 C HN 0.936 nan 8.230 nan 0.000 0.499 52 R N 1.386 121.927 120.500 0.069 0.000 2.409 52 R HA 0.615 4.952 4.340 -0.005 0.000 0.313 52 R C -1.503 174.779 176.300 -0.031 0.000 0.953 52 R CA -0.331 55.748 56.100 -0.035 0.000 0.849 52 R CB 0.487 30.790 30.300 0.005 0.000 1.171 52 R HN 0.784 nan 8.270 nan 0.000 0.458 53 I N 3.919 124.407 120.570 -0.137 0.000 2.337 53 I HA 0.120 4.286 4.170 -0.005 0.000 0.291 53 I C 0.378 176.418 176.117 -0.129 0.000 1.046 53 I CA -0.046 61.187 61.300 -0.111 0.000 1.324 53 I CB 1.260 39.194 38.000 -0.110 0.000 1.409 53 I HN 0.538 nan 8.210 nan 0.000 0.494 54 E N 7.139 127.311 120.200 -0.047 0.000 2.081 54 E HA 0.315 4.662 4.350 -0.005 0.000 0.281 54 E C -1.218 175.292 176.600 -0.150 0.000 0.986 54 E CA -0.594 55.787 56.400 -0.031 0.000 0.796 54 E CB 1.225 31.028 29.700 0.170 0.000 1.085 54 E HN 0.358 nan 8.360 nan 0.000 0.398 55 V N 5.798 125.658 119.914 -0.090 0.000 2.465 55 V HA 0.182 4.298 4.120 -0.005 0.000 0.279 55 V C 0.049 176.210 176.094 0.113 0.000 1.045 55 V CA -0.458 61.797 62.300 -0.075 0.000 0.938 55 V CB 0.277 32.109 31.823 0.014 0.000 0.986 55 V HN 0.560 nan 8.190 nan 0.000 0.467 56 F N 1.971 122.072 119.950 0.252 0.000 2.444 56 F HA 0.184 4.708 4.527 -0.005 0.000 0.331 56 F C 1.674 177.593 175.800 0.197 0.000 1.167 56 F CA -0.610 57.543 58.000 0.255 0.000 1.262 56 F CB 0.183 39.404 39.000 0.369 0.000 1.196 56 F HN 0.657 nan 8.300 nan 0.000 0.583 57 E N 0.416 120.784 120.200 0.280 0.000 2.118 57 E HA -0.202 4.145 4.350 -0.005 0.000 0.195 57 E C 1.691 178.266 176.600 -0.042 0.000 0.992 57 E CA 1.850 58.304 56.400 0.091 0.000 0.804 57 E CB 0.097 29.816 29.700 0.032 0.000 0.741 57 E HN 0.793 nan 8.360 nan 0.000 0.458 58 T N -0.152 114.268 114.554 -0.224 0.000 2.737 58 T HA -0.177 4.170 4.350 -0.005 0.000 0.269 58 T C 0.821 175.140 174.700 -0.634 0.000 1.040 58 T CA 1.324 63.033 62.100 -0.652 0.000 1.142 58 T CB -0.182 67.850 68.868 -1.393 0.000 0.861 58 T HN 0.410 nan 8.240 nan 0.000 0.456 59 W N 0.759 122.101 121.300 0.069 0.000 3.239 59 W HA 0.376 5.031 4.660 -0.008 0.000 0.348 59 W C 1.550 178.083 176.519 0.024 0.000 1.183 59 W CA -0.696 56.671 57.345 0.038 0.000 1.819 59 W CB -0.609 28.869 29.460 0.030 0.000 1.091 59 W HN 0.227 nan 8.180 nan 0.000 0.629 60 L N 2.714 124.027 121.223 0.150 0.000 2.043 60 L HA -0.118 4.219 4.340 -0.005 0.000 0.212 60 L C -0.699 176.215 176.870 0.073 0.000 1.075 60 L CA 2.382 57.281 54.840 0.099 0.000 0.752 60 L CB -1.756 40.341 42.059 0.064 0.000 0.891 60 L HN -0.295 nan 8.230 nan 0.000 0.432 61 P HA -0.072 nan 4.420 nan 0.000 0.222 61 P C 1.337 178.672 177.300 0.059 0.000 1.147 61 P CA 1.603 64.728 63.100 0.041 0.000 0.790 61 P CB -0.235 31.476 31.700 0.018 0.000 0.780 62 A N -0.880 121.996 122.820 0.094 0.000 2.209 62 A HA -0.044 4.273 4.320 -0.005 0.000 0.212 62 A C 1.851 179.475 177.584 0.067 0.000 1.158 62 A CA 0.758 52.852 52.037 0.095 0.000 0.742 62 A CB -1.381 17.710 19.000 0.152 0.000 0.790 62 A HN 0.171 nan 8.150 nan 0.000 0.472 63 L N -0.384 120.877 121.223 0.063 0.000 2.599 63 L HA 0.098 4.434 4.340 -0.005 0.000 0.230 63 L C 1.461 178.352 176.870 0.036 0.000 1.141 63 L CA -0.108 54.758 54.840 0.042 0.000 0.877 63 L CB -0.405 41.676 42.059 0.038 0.000 1.009 63 L HN 0.391 nan 8.230 nan 0.000 0.447 64 A N 0.316 123.160 122.820 0.039 0.000 2.561 64 A HA 0.340 4.657 4.320 -0.005 0.000 0.251 64 A C 1.411 179.018 177.584 0.038 0.000 1.062 64 A CA 0.885 52.944 52.037 0.037 0.000 0.761 64 A CB -0.350 18.672 19.000 0.036 0.000 0.986 64 A HN 0.582 nan 8.150 nan 0.000 0.510 65 G N 1.767 110.590 108.800 0.039 0.000 2.232 65 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.226 65 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.226 65 G C 0.168 175.095 174.900 0.044 0.000 0.996 65 G CA 0.090 45.217 45.100 0.045 0.000 0.626 65 G HN 0.809 nan 8.290 nan 0.000 0.509 66 I N 1.536 122.127 120.570 0.036 0.000 2.365 66 I HA 0.611 4.777 4.170 -0.005 0.000 0.291 66 I C 0.057 176.194 176.117 0.034 0.000 1.004 66 I CA -0.355 60.965 61.300 0.032 0.000 1.311 66 I CB 1.480 39.492 38.000 0.022 0.000 1.401 66 I HN 0.143 nan 8.210 nan 0.000 0.491 67 D N 3.507 123.930 120.400 0.038 0.000 2.759 67 D HA 0.225 4.862 4.640 -0.005 0.000 0.321 67 D C -1.405 174.922 176.300 0.045 0.000 1.267 67 D CA -0.528 53.496 54.000 0.041 0.000 0.933 67 D CB 1.422 42.246 40.800 0.040 0.000 1.431 67 D HN 0.257 nan 8.370 nan 0.000 0.504 68 D N -0.382 120.048 120.400 0.050 0.000 2.583 68 D HA 0.388 5.024 4.640 -0.005 0.000 0.232 68 D C 1.317 177.644 176.300 0.046 0.000 1.128 68 D CA 2.067 56.099 54.000 0.053 0.000 0.859 68 D CB 0.303 41.133 40.800 0.051 0.000 1.169 68 D HN 0.672 nan 8.370 nan 0.000 0.481 69 G N 1.694 110.522 108.800 0.046 0.000 2.195 69 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.246 69 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.246 69 G C 0.589 175.515 174.900 0.043 0.000 0.984 69 G CA 0.314 45.439 45.100 0.042 0.000 0.633 69 G HN 0.624 nan 8.290 nan 0.000 0.525 70 T N 1.549 116.130 114.554 0.045 0.000 2.870 70 T HA 0.438 4.785 4.350 -0.005 0.000 0.300 70 T C 0.211 174.937 174.700 0.044 0.000 0.989 70 T CA 0.061 62.189 62.100 0.047 0.000 1.139 70 T CB 1.692 70.586 68.868 0.043 0.000 0.920 70 T HN 0.507 nan 8.240 nan 0.000 0.537 71 L N 5.777 127.028 121.223 0.048 0.000 2.278 71 L HA 0.465 4.802 4.340 -0.005 0.000 0.287 71 L C -0.790 176.102 176.870 0.038 0.000 1.072 71 L CA 0.073 54.939 54.840 0.043 0.000 0.819 71 L CB -0.063 42.024 42.059 0.046 0.000 1.176 71 L HN 0.553 nan 8.230 nan 0.000 0.435 72 L N 4.200 125.442 121.223 0.032 0.000 2.330 72 L HA 0.537 4.874 4.340 -0.005 0.000 0.271 72 L C -0.162 176.725 176.870 0.028 0.000 1.013 72 L CA -0.692 54.165 54.840 0.029 0.000 0.816 72 L CB 1.923 44.002 42.059 0.033 0.000 1.287 72 L HN 0.556 nan 8.230 nan 0.000 0.435 73 E N 1.548 121.774 120.200 0.043 0.000 2.113 73 E HA 0.424 4.770 4.350 -0.005 0.000 0.273 73 E C -1.567 175.076 176.600 0.072 0.000 0.924 73 E CA -0.584 55.821 56.400 0.008 0.000 0.764 73 E CB 1.629 31.352 29.700 0.038 0.000 1.104 73 E HN 0.283 nan 8.360 nan 0.000 0.406 74 V N 5.900 125.806 119.914 -0.014 0.000 2.398 74 V HA 0.383 4.499 4.120 -0.005 0.000 0.286 74 V C -0.586 175.517 176.094 0.016 0.000 1.026 74 V CA -0.532 61.843 62.300 0.126 0.000 0.868 74 V CB 0.778 32.696 31.823 0.157 0.000 0.982 74 V HN 0.578 nan 8.190 nan 0.000 0.443 75 F N 5.338 125.311 119.950 0.038 0.000 2.444 75 F HA 0.709 5.233 4.527 -0.005 0.000 0.342 75 F C -0.108 175.711 175.800 0.031 0.000 1.121 75 F CA -0.633 57.320 58.000 -0.079 0.000 0.997 75 F CB 1.365 40.327 39.000 -0.064 0.000 1.130 75 F HN 0.556 nan 8.300 nan 0.000 0.454 76 Y N 0.050 120.426 120.300 0.126 0.000 2.605 76 Y HA 0.458 5.004 4.550 -0.006 0.000 0.343 76 Y C -1.265 174.721 175.900 0.144 0.000 1.036 76 Y CA -2.113 56.032 58.100 0.076 0.000 1.065 76 Y CB 1.392 39.843 38.460 -0.015 0.000 1.288 76 Y HN 0.614 nan 8.280 nan 0.000 0.481 77 W N 4.643 125.965 121.300 0.037 0.000 2.314 77 W HA 0.497 5.154 4.660 -0.004 0.000 0.310 77 W C -1.590 174.956 176.519 0.046 0.000 1.075 77 W CA -1.083 56.267 57.345 0.008 0.000 1.253 77 W CB 1.397 30.833 29.460 -0.040 0.000 1.238 77 W HN 0.637 nan 8.180 nan 0.000 0.440 78 L N 6.517 127.613 121.223 -0.211 0.000 2.415 78 L HA 0.015 4.352 4.340 -0.005 0.000 0.269 78 L C 1.745 178.579 176.870 -0.060 0.000 1.244 78 L CA 0.062 54.850 54.840 -0.086 0.000 1.113 78 L CB -0.241 41.748 42.059 -0.116 0.000 1.352 78 L HN 0.570 nan 8.230 nan 0.000 0.433 79 H N 2.027 121.103 119.070 0.010 0.000 2.521 79 H HA -0.000 4.552 4.556 -0.007 0.000 0.286 79 H C 1.371 176.757 175.328 0.097 0.000 1.034 79 H CA 0.404 56.550 56.048 0.163 0.000 1.278 79 H CB 0.598 30.489 29.762 0.216 0.000 1.386 79 H HN 0.475 nan 8.280 nan 0.000 0.567 80 R N 0.223 120.773 120.500 0.083 0.000 2.334 80 R HA 0.144 4.481 4.340 -0.005 0.000 0.216 80 R C 0.201 176.496 176.300 -0.009 0.000 0.905 80 R CA 0.002 56.111 56.100 0.014 0.000 1.064 80 R CB 0.441 30.752 30.300 0.018 0.000 1.046 80 R HN 0.010 nan 8.270 nan 0.000 0.508 81 S N 2.343 118.027 115.700 -0.026 0.000 2.523 81 S HA 0.198 4.665 4.470 -0.005 0.000 0.275 81 S C 0.471 175.052 174.600 -0.032 0.000 1.281 81 S CA -0.519 57.651 58.200 -0.050 0.000 1.050 81 S CB 1.147 64.286 63.200 -0.102 0.000 0.937 81 S HN 0.267 nan 8.310 nan 0.000 0.492 82 R N 2.318 122.803 120.500 -0.025 0.000 2.641 82 R HA 0.305 4.642 4.340 -0.005 0.000 0.269 82 R C -0.036 176.253 176.300 -0.018 0.000 1.074 82 R CA -0.199 55.896 56.100 -0.008 0.000 1.133 82 R CB 0.458 30.754 30.300 -0.007 0.000 1.029 82 R HN 0.590 nan 8.270 nan 0.000 0.488 83 R N 0.304 120.811 120.500 0.012 0.000 2.472 83 R HA 0.027 4.364 4.340 -0.005 0.000 0.279 83 R C -0.097 176.210 176.300 0.012 0.000 0.953 83 R CA 0.238 56.343 56.100 0.009 0.000 1.088 83 R CB 0.459 30.796 30.300 0.061 0.000 1.197 83 R HN 0.787 nan 8.270 nan 0.000 0.536 84 D N -0.001 120.408 120.400 0.014 0.000 2.379 84 D HA -0.006 4.631 4.640 -0.005 0.000 0.208 84 D C 0.429 176.712 176.300 -0.029 0.000 1.065 84 D CA -0.040 53.973 54.000 0.022 0.000 0.848 84 D CB 0.237 41.071 40.800 0.057 0.000 0.949 84 D HN 0.072 nan 8.370 nan 0.000 0.509 85 L N 1.064 122.251 121.223 -0.060 0.000 2.367 85 L HA 0.221 4.558 4.340 -0.005 0.000 0.275 85 L C 1.307 178.089 176.870 -0.146 0.000 1.129 85 L CA -0.305 54.484 54.840 -0.086 0.000 0.839 85 L CB 1.534 43.543 42.059 -0.082 0.000 1.133 85 L HN -0.112 nan 8.230 nan 0.000 0.453 86 L N 3.801 124.941 121.223 -0.139 0.000 2.445 86 L HA 0.256 4.593 4.340 -0.005 0.000 0.207 86 L C 0.190 176.956 176.870 -0.173 0.000 1.053 86 L CA 0.271 54.994 54.840 -0.195 0.000 0.841 86 L CB 0.206 42.178 42.059 -0.145 0.000 1.074 86 L HN 0.435 nan 8.230 nan 0.000 0.479 87 L N 0.845 122.001 121.223 -0.112 0.000 2.341 87 L HA 0.461 4.798 4.340 -0.005 0.000 0.278 87 L C -0.911 175.914 176.870 -0.075 0.000 1.005 87 L CA -0.305 54.482 54.840 -0.088 0.000 0.818 87 L CB 1.835 43.857 42.059 -0.062 0.000 1.259 87 L HN 0.124 nan 8.230 nan 0.000 0.418 88 Q N 1.396 121.154 119.800 -0.071 0.000 2.356 88 Q HA 0.288 4.625 4.340 -0.005 0.000 0.270 88 Q C -0.188 175.784 176.000 -0.047 0.000 1.058 88 Q CA -0.745 55.021 55.803 -0.060 0.000 0.802 88 Q CB 2.700 31.397 28.738 -0.069 0.000 1.303 88 Q HN 0.715 nan 8.270 nan 0.000 0.444 89 C N 1.654 120.931 119.300 -0.040 0.000 2.457 89 C HA 0.051 4.508 4.460 -0.005 0.000 0.278 89 C C -0.918 174.053 174.990 -0.031 0.000 1.309 89 C CA 0.503 59.502 59.018 -0.032 0.000 1.735 89 C CB -0.915 26.809 27.740 -0.028 0.000 1.992 89 C HN 0.722 nan 8.230 nan 0.000 0.493 95 D N 1.075 121.466 120.400 -0.015 0.000 2.424 95 D HA 0.484 5.121 4.640 -0.005 0.000 0.244 95 D C 1.113 177.401 176.300 -0.020 0.000 1.134 95 D CA 0.633 54.623 54.000 -0.016 0.000 0.881 95 D CB 1.638 42.430 40.800 -0.014 0.000 1.191 95 D HN 0.719 nan 8.370 nan 0.000 0.445 96 A N 3.672 126.479 122.820 -0.023 0.000 2.520 96 A HA 0.235 4.552 4.320 -0.005 0.000 0.235 96 A C 0.492 178.058 177.584 -0.030 0.000 1.065 96 A CA 0.160 52.180 52.037 -0.029 0.000 0.764 96 A CB 0.372 19.353 19.000 -0.032 0.000 1.002 96 A HN 0.497 nan 8.150 nan 0.000 0.502 97 R N 0.802 121.279 120.500 -0.038 0.000 2.807 97 R HA 0.498 4.835 4.340 -0.005 0.000 0.276 97 R C 0.309 176.574 176.300 -0.058 0.000 0.979 97 R CA -0.387 55.691 56.100 -0.037 0.000 0.928 97 R CB 1.916 32.199 30.300 -0.029 0.000 1.191 97 R HN 0.890 nan 8.270 nan 0.000 0.471 98 G N 0.341 109.108 108.800 -0.056 0.000 2.380 98 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.242 98 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.242 98 G C 0.769 175.591 174.900 -0.130 0.000 1.298 98 G CA -0.185 44.856 45.100 -0.097 0.000 0.878 98 G HN 0.534 nan 8.290 nan 0.000 0.542 99 T N 2.607 117.008 114.554 -0.254 0.000 2.699 99 T HA -0.183 4.164 4.350 -0.005 0.000 0.268 99 T C 1.865 176.471 174.700 -0.157 0.000 1.036 99 T CA 1.517 63.454 62.100 -0.272 0.000 1.147 99 T CB -0.254 68.349 68.868 -0.441 0.000 0.862 99 T HN 0.433 nan 8.240 nan 0.000 0.446 100 F N 1.728 121.653 119.950 -0.041 0.000 2.546 100 F HA 0.058 4.581 4.527 -0.006 0.000 0.298 100 F C 2.585 178.365 175.800 -0.034 0.000 1.120 100 F CA 0.323 58.298 58.000 -0.040 0.000 1.456 100 F CB -0.921 38.055 39.000 -0.040 0.000 1.088 100 F HN 0.212 nan 8.300 nan 0.000 0.572 101 S N -0.195 115.573 115.700 0.114 0.000 2.575 101 S HA 0.237 4.704 4.470 -0.005 0.000 0.215 101 S C 0.488 175.107 174.600 0.032 0.000 0.966 101 S CA -0.308 57.928 58.200 0.061 0.000 0.911 101 S CB -0.980 62.240 63.200 0.033 0.000 0.780 101 S HN 0.320 nan 8.310 nan 0.000 0.514 102 I N -2.674 117.914 120.570 0.029 0.000 3.145 102 I HA 0.597 4.764 4.170 -0.005 0.000 0.313 102 I C 0.106 176.240 176.117 0.029 0.000 1.122 102 I CA -1.580 59.731 61.300 0.019 0.000 0.987 102 I CB 1.817 39.815 38.000 -0.002 0.000 1.236 102 I HN -0.301 nan 8.210 nan 0.000 0.453 103 R N 1.365 121.892 120.500 0.045 0.000 2.586 103 R HA 0.241 4.578 4.340 -0.005 0.000 0.306 103 R C 0.416 176.722 176.300 0.009 0.000 1.079 103 R CA -0.216 55.919 56.100 0.057 0.000 1.083 103 R CB 0.295 30.684 30.300 0.148 0.000 1.306 103 R HN 0.716 nan 8.270 nan 0.000 0.567 104 S N 2.211 117.897 115.700 -0.022 0.000 2.558 104 S HA 0.015 4.482 4.470 -0.005 0.000 0.287 104 S C -1.057 173.496 174.600 -0.078 0.000 1.321 104 S CA -1.055 57.108 58.200 -0.061 0.000 1.048 104 S CB 0.663 63.825 63.200 -0.064 0.000 0.844 104 S HN 0.191 nan 8.310 nan 0.000 0.512 105 P HA 0.089 nan 4.420 nan 0.000 0.241 105 P C -0.265 176.968 177.300 -0.112 0.000 1.191 105 P CA 0.509 63.547 63.100 -0.103 0.000 0.771 105 P CB -0.058 31.587 31.700 -0.092 0.000 0.929 106 L N 1.265 122.430 121.223 -0.097 0.000 2.268 106 L HA 0.376 4.713 4.340 -0.005 0.000 0.289 106 L C 0.706 177.514 176.870 -0.103 0.000 1.064 106 L CA -0.251 54.532 54.840 -0.095 0.000 0.824 106 L CB 0.302 42.314 42.059 -0.079 0.000 1.202 106 L HN -0.107 nan 8.230 nan 0.000 0.433 107 R N 2.580 123.015 120.500 -0.109 0.000 2.734 107 R HA 0.367 4.704 4.340 -0.005 0.000 0.271 107 R C -2.289 173.967 176.300 -0.073 0.000 1.021 107 R CA -1.729 54.317 56.100 -0.090 0.000 0.893 107 R CB 1.109 31.373 30.300 -0.059 0.000 1.244 107 R HN 0.050 nan 8.270 nan 0.000 0.464 108 P HA -0.123 nan 4.420 nan 0.000 0.216 108 P C -0.410 176.896 177.300 0.010 0.000 1.150 108 P CA 1.285 64.379 63.100 -0.009 0.000 0.837 108 P CB 0.231 31.938 31.700 0.013 0.000 0.786 109 N N -0.538 118.159 118.700 -0.006 0.000 2.569 109 N HA 0.177 4.914 4.740 -0.005 0.000 0.254 109 N C -2.641 172.689 175.510 -0.299 0.000 1.004 109 N CA -1.484 51.527 53.050 -0.065 0.000 0.904 109 N CB 1.393 39.947 38.487 0.112 0.000 1.165 109 N HN 0.091 nan 8.380 nan 0.000 0.513 110 P HA 0.230 nan 4.420 nan 0.000 0.230 110 P C -0.149 176.774 177.300 -0.628 0.000 1.791 110 P CA -0.023 62.722 63.100 -0.593 0.000 1.020 110 P CB -0.242 31.088 31.700 -0.618 0.000 1.977 111 I N 0.979 121.342 120.570 -0.344 0.000 2.325 111 I HA 0.364 4.531 4.170 -0.005 0.000 0.291 111 I C 1.180 177.138 176.117 -0.264 0.000 1.019 111 I CA -0.213 60.984 61.300 -0.171 0.000 1.302 111 I CB 1.339 39.361 38.000 0.035 0.000 1.401 111 I HN 0.114 nan 8.210 nan 0.000 0.485 112 G N 3.602 112.114 108.800 -0.480 0.000 2.417 112 G HA2 0.689 4.646 3.960 -0.005 0.000 0.334 112 G HA3 0.689 4.646 3.960 -0.005 0.000 0.334 112 G C -0.553 173.666 174.900 -1.135 0.000 1.150 112 G CA -0.350 44.301 45.100 -0.749 0.000 0.923 112 G HN 0.558 nan 8.290 nan 0.000 0.485 113 T N -1.979 112.127 114.554 -0.747 0.000 2.907 113 T HA 0.780 5.127 4.350 -0.005 0.000 0.292 113 T C -0.424 174.156 174.700 -0.200 0.000 1.043 113 T CA -0.743 60.963 62.100 -0.656 0.000 1.003 113 T CB 2.049 70.480 68.868 -0.728 0.000 1.084 113 T HN 0.460 nan 8.240 nan 0.000 0.483 114 S N 0.970 116.658 115.700 -0.019 0.000 2.541 114 S HA 0.600 5.067 4.470 -0.005 0.000 0.280 114 S C -0.637 173.959 174.600 -0.007 0.000 1.112 114 S CA -0.839 57.403 58.200 0.070 0.000 0.925 114 S CB 0.964 64.278 63.200 0.191 0.000 1.067 114 S HN 0.738 nan 8.310 nan 0.000 0.479 115 I N 2.696 123.260 120.570 -0.010 0.000 2.315 115 I HA 0.664 4.831 4.170 -0.005 0.000 0.291 115 I C 0.088 176.217 176.117 0.020 0.000 1.006 115 I CA -0.166 61.129 61.300 -0.008 0.000 1.265 115 I CB 1.011 38.999 38.000 -0.020 0.000 1.387 115 I HN 0.694 nan 8.210 nan 0.000 0.475 116 A N 6.481 129.318 122.820 0.028 0.000 2.574 116 A HA 0.629 4.946 4.320 -0.005 0.000 0.297 116 A C -0.914 176.692 177.584 0.038 0.000 1.062 116 A CA -0.753 51.307 52.037 0.038 0.000 0.686 116 A CB 1.688 20.716 19.000 0.048 0.000 1.285 116 A HN 0.728 nan 8.150 nan 0.000 0.403 117 R N 1.558 122.082 120.500 0.040 0.000 2.297 117 R HA 0.539 4.876 4.340 -0.005 0.000 0.308 117 R C -0.852 175.476 176.300 0.046 0.000 1.029 117 R CA -0.421 55.703 56.100 0.041 0.000 0.929 117 R CB 0.950 31.273 30.300 0.040 0.000 1.046 117 R HN 0.539 nan 8.270 nan 0.000 0.461 118 V N 5.646 125.588 119.914 0.045 0.000 2.458 118 V HA -0.075 4.042 4.120 -0.005 0.000 0.287 118 V C 0.653 176.787 176.094 0.067 0.000 1.009 118 V CA 0.410 62.742 62.300 0.053 0.000 1.091 118 V CB 0.922 32.771 31.823 0.044 0.000 0.960 118 V HN 0.879 nan 8.190 nan 0.000 0.476 119 D N 3.395 123.847 120.400 0.088 0.000 2.123 119 D HA 0.017 4.654 4.640 -0.005 0.000 0.200 119 D C 1.106 177.467 176.300 0.102 0.000 0.976 119 D CA 1.175 55.227 54.000 0.087 0.000 0.831 119 D CB 0.263 41.118 40.800 0.092 0.000 0.974 119 D HN 0.541 nan 8.370 nan 0.000 0.469 120 R N -0.323 120.276 120.500 0.164 0.000 2.535 120 R HA 0.304 4.641 4.340 -0.005 0.000 0.274 120 R C -1.379 175.059 176.300 0.231 0.000 1.090 120 R CA -0.651 55.563 56.100 0.190 0.000 0.930 120 R CB 1.958 32.377 30.300 0.198 0.000 1.223 120 R HN -0.144 nan 8.270 nan 0.000 0.441 121 R N 2.269 122.856 120.500 0.145 0.000 2.346 121 R HA 0.270 4.607 4.340 -0.005 0.000 0.311 121 R C -1.350 175.028 176.300 0.130 0.000 0.983 121 R CA -0.352 55.806 56.100 0.097 0.000 0.880 121 R CB 1.170 31.501 30.300 0.052 0.000 1.100 121 R HN 0.506 nan 8.270 nan 0.000 0.453 122 D N 3.498 123.967 120.400 0.115 0.000 2.358 122 D HA 0.324 4.960 4.640 -0.005 0.000 0.253 122 D C 0.504 176.842 176.300 0.063 0.000 1.288 122 D CA 0.838 54.918 54.000 0.134 0.000 0.950 122 D CB 1.162 42.133 40.800 0.285 0.000 1.197 122 D HN 0.788 nan 8.370 nan 0.000 0.550 123 G N 3.110 111.938 108.800 0.047 0.000 2.602 123 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.310 123 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.310 123 G C 1.099 176.010 174.900 0.017 0.000 1.183 123 G CA 0.592 45.712 45.100 0.034 0.000 0.979 123 G HN 1.099 nan 8.290 nan 0.000 0.545 124 A N 0.488 123.317 122.820 0.015 0.000 2.251 124 A HA 0.412 4.728 4.320 -0.005 0.000 0.209 124 A C 0.847 178.399 177.584 -0.053 0.000 1.187 124 A CA 0.852 52.895 52.037 0.010 0.000 0.823 124 A CB -0.197 18.835 19.000 0.053 0.000 0.846 124 A HN 0.524 nan 8.150 nan 0.000 0.486 125 N N 0.261 118.891 118.700 -0.117 0.000 2.399 125 N HA 0.558 5.295 4.740 -0.005 0.000 0.295 125 N C -1.220 174.049 175.510 -0.401 0.000 1.048 125 N CA -0.083 52.776 53.050 -0.319 0.000 0.886 125 N CB 1.638 39.837 38.487 -0.480 0.000 1.185 125 N HN 0.175 nan 8.380 nan 0.000 0.487 126 L N 2.417 123.372 121.223 -0.447 0.000 2.325 126 L HA 0.511 4.848 4.340 -0.005 0.000 0.281 126 L C -0.772 175.826 176.870 -0.454 0.000 1.004 126 L CA -0.755 53.889 54.840 -0.326 0.000 0.823 126 L CB 0.748 42.724 42.059 -0.139 0.000 1.236 126 L HN 0.289 nan 8.230 nan 0.000 0.415 127 F N 4.526 124.479 119.950 0.005 0.000 2.410 127 F HA 0.636 5.160 4.527 -0.005 0.000 0.349 127 F C 0.125 175.926 175.800 0.001 0.000 1.117 127 F CA -0.450 57.548 58.000 -0.003 0.000 1.104 127 F CB 1.315 40.309 39.000 -0.009 0.000 1.122 127 F HN 0.290 nan 8.300 nan 0.000 0.483 128 I N 3.233 123.893 120.570 0.151 0.000 2.775 128 I HA 0.459 4.626 4.170 -0.005 0.000 0.295 128 I C -1.260 174.903 176.117 0.075 0.000 1.287 128 I CA -0.624 60.728 61.300 0.086 0.000 1.029 128 I CB 1.758 39.783 38.000 0.042 0.000 1.282 128 I HN 0.546 nan 8.210 nan 0.000 0.426 129 R N 3.887 124.430 120.500 0.070 0.000 2.668 129 R HA 0.742 5.078 4.340 -0.005 0.000 0.279 129 R C 0.155 176.503 176.300 0.081 0.000 0.976 129 R CA -0.123 56.022 56.100 0.075 0.000 0.978 129 R CB 1.654 31.994 30.300 0.068 0.000 1.133 129 R HN 0.926 nan 8.270 nan 0.000 0.484 130 G N 1.181 110.046 108.800 0.109 0.000 2.145 130 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.145 130 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.145 130 G C -0.251 174.715 174.900 0.110 0.000 1.017 130 G CA -0.635 44.526 45.100 0.101 0.000 0.682 130 G HN 0.302 nan 8.290 nan 0.000 0.504 131 L N 0.117 121.429 121.223 0.149 0.000 2.376 131 L HA 0.737 5.074 4.340 -0.005 0.000 0.267 131 L C 0.718 177.683 176.870 0.158 0.000 1.035 131 L CA -0.324 54.587 54.840 0.117 0.000 0.800 131 L CB 1.192 43.279 42.059 0.047 0.000 1.290 131 L HN 0.231 nan 8.230 nan 0.000 0.462 132 D N -1.877 118.528 120.400 0.008 0.000 2.602 132 D HA 0.102 4.738 4.640 -0.005 0.000 0.265 132 D C -0.180 176.009 176.300 -0.186 0.000 1.454 132 D CA -0.325 53.545 54.000 -0.216 0.000 0.795 132 D CB -0.450 40.229 40.800 -0.202 0.000 1.140 132 D HN 0.443 nan 8.370 nan 0.000 0.486 133 C N -0.513 118.751 119.300 -0.060 0.000 2.358 133 C HA 0.783 5.240 4.460 -0.005 0.000 0.354 133 C C 0.621 175.679 174.990 0.113 0.000 1.183 133 C CA -1.351 57.613 59.018 -0.090 0.000 2.150 133 C CB 0.383 27.894 27.740 -0.383 0.000 2.361 133 C HN 0.247 nan 8.230 nan 0.000 0.535 134 L N 2.104 123.363 121.223 0.061 0.000 2.514 134 L HA 0.165 4.502 4.340 -0.005 0.000 0.280 134 L C 0.495 177.401 176.870 0.059 0.000 1.223 134 L CA 0.944 55.845 54.840 0.103 0.000 0.864 134 L CB -0.335 41.757 42.059 0.055 0.000 1.118 134 L HN 0.917 nan 8.230 nan 0.000 0.494 135 D N 2.951 123.394 120.400 0.072 0.000 2.487 135 D HA 0.343 4.980 4.640 -0.005 0.000 0.243 135 D C 1.039 177.318 176.300 -0.034 0.000 1.154 135 D CA 1.551 55.551 54.000 -0.001 0.000 0.876 135 D CB 0.382 41.191 40.800 0.015 0.000 1.161 135 D HN 0.822 nan 8.370 nan 0.000 0.478 136 G N 2.438 111.159 108.800 -0.132 0.000 2.157 136 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.239 136 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.239 136 G C 0.558 175.381 174.900 -0.128 0.000 0.982 136 G CA 0.191 45.204 45.100 -0.144 0.000 0.650 136 G HN 0.691 nan 8.290 nan 0.000 0.527 137 T N 3.387 117.861 114.554 -0.134 0.000 2.908 137 T HA 0.407 4.754 4.350 -0.005 0.000 0.301 137 T C -1.982 172.580 174.700 -0.230 0.000 1.019 137 T CA 0.134 62.154 62.100 -0.132 0.000 1.152 137 T CB 1.165 69.958 68.868 -0.125 0.000 0.966 137 T HN 0.154 nan 8.240 nan 0.000 0.540 138 P HA 0.191 nan 4.420 nan 0.000 0.271 138 P C -0.460 176.652 177.300 -0.314 0.000 1.216 138 P CA -0.651 62.088 63.100 -0.602 0.000 0.771 138 P CB 0.421 31.097 31.700 -1.708 0.000 0.864 139 L N 5.231 126.295 121.223 -0.266 0.000 2.326 139 L HA 0.191 4.528 4.340 -0.005 0.000 0.278 139 L C 0.901 177.716 176.870 -0.091 0.000 1.092 139 L CA 0.266 55.032 54.840 -0.125 0.000 0.810 139 L CB 1.072 43.011 42.059 -0.200 0.000 1.153 139 L HN 0.299 nan 8.230 nan 0.000 0.439 140 V N -0.608 119.319 119.914 0.022 0.000 3.572 140 V HA 0.535 4.651 4.120 -0.005 0.000 0.260 140 V C -0.015 176.023 176.094 -0.094 0.000 1.324 140 V CA 0.372 62.667 62.300 -0.008 0.000 1.068 140 V CB 0.461 32.348 31.823 0.108 0.000 0.837 140 V HN 0.792 nan 8.190 nan 0.000 0.450 141 D N -0.900 119.487 120.400 -0.022 0.000 2.648 141 D HA 0.615 5.252 4.640 -0.005 0.000 0.244 141 D C -1.626 174.702 176.300 0.047 0.000 1.244 141 D CA -0.269 53.657 54.000 -0.124 0.000 0.772 141 D CB 2.082 42.634 40.800 -0.414 0.000 1.379 141 D HN 0.211 nan 8.370 nan 0.000 0.428 142 L N 1.714 122.927 121.223 -0.017 0.000 2.410 142 L HA 0.603 4.940 4.340 -0.005 0.000 0.270 142 L C -0.363 176.505 176.870 -0.004 0.000 0.983 142 L CA -0.702 54.173 54.840 0.059 0.000 0.822 142 L CB 2.049 44.114 42.059 0.010 0.000 1.285 142 L HN 0.210 nan 8.230 nan 0.000 0.409 143 K N 3.050 123.484 120.400 0.057 0.000 2.477 143 K HA 0.528 4.845 4.320 -0.005 0.000 0.255 143 K C -2.722 173.837 176.600 -0.069 0.000 0.952 143 K CA -1.783 54.474 56.287 -0.050 0.000 0.826 143 K CB 2.744 35.250 32.500 0.010 0.000 1.331 143 K HN 0.231 nan 8.250 nan 0.000 0.437 144 P HA -0.006 nan 4.420 nan 0.000 0.271 144 P C -0.879 176.366 177.300 -0.093 0.000 1.216 144 P CA -0.027 62.979 63.100 -0.157 0.000 0.771 144 P CB 0.525 32.049 31.700 -0.293 0.000 0.864 145 D N 2.245 122.651 120.400 0.010 0.000 2.443 145 D HA -0.006 4.631 4.640 -0.005 0.000 0.239 145 D C 1.566 177.924 176.300 0.096 0.000 1.136 145 D CA -0.095 53.930 54.000 0.041 0.000 0.879 145 D CB 0.720 41.543 40.800 0.038 0.000 1.195 145 D HN 0.176 nan 8.370 nan 0.000 0.443 146 R N 2.681 123.240 120.500 0.098 0.000 2.117 146 R HA -0.208 4.129 4.340 -0.005 0.000 0.243 146 R C 1.979 178.351 176.300 0.120 0.000 1.143 146 R CA 1.403 57.587 56.100 0.140 0.000 0.968 146 R CB -0.424 29.932 30.300 0.092 0.000 0.863 146 R HN 0.566 nan 8.270 nan 0.000 0.444 147 A N 0.866 123.733 122.820 0.079 0.000 2.076 147 A HA -0.167 4.150 4.320 -0.005 0.000 0.220 147 A C 1.243 178.868 177.584 0.068 0.000 1.160 147 A CA 1.377 53.449 52.037 0.058 0.000 0.653 147 A CB -0.031 18.992 19.000 0.038 0.000 0.801 147 A HN 0.366 nan 8.150 nan 0.000 0.455 148 E N -2.864 117.399 120.200 0.104 0.000 2.758 148 E HA 0.285 4.631 4.350 -0.005 0.000 0.215 148 E C -0.790 175.914 176.600 0.173 0.000 0.985 148 E CA -0.430 56.033 56.400 0.105 0.000 1.102 148 E CB 0.473 30.225 29.700 0.087 0.000 1.042 148 E HN 0.528 nan 8.360 nan 0.000 0.480 152 L N -0.107 121.048 121.223 -0.113 0.000 2.253 152 L HA 0.347 4.684 4.340 -0.005 0.000 0.205 152 L C 1.202 178.066 176.870 -0.010 0.000 1.078 152 L CA 0.421 55.231 54.840 -0.049 0.000 0.805 152 L CB -0.345 41.729 42.059 0.026 0.000 0.963 152 L HN 0.574 nan 8.230 nan 0.000 0.459 153 A N 1.436 124.267 122.820 0.019 0.000 2.466 153 A HA 0.329 4.646 4.320 -0.005 0.000 0.238 153 A C -1.959 175.631 177.584 0.011 0.000 1.074 153 A CA -0.861 51.189 52.037 0.023 0.000 0.774 153 A CB -0.697 18.324 19.000 0.035 0.000 1.015 153 A HN 0.047 nan 8.150 nan 0.000 0.498 154 P HA 0.330 nan 4.420 nan 0.000 0.272 154 P C -2.600 174.723 177.300 0.038 0.000 1.230 154 P CA -1.060 62.058 63.100 0.029 0.000 0.788 154 P CB -0.625 31.097 31.700 0.037 0.000 0.949 155 P HA 0.160 nan 4.420 nan 0.000 0.267 155 P C -0.100 177.277 177.300 0.127 0.000 1.200 155 P CA 0.403 63.546 63.100 0.072 0.000 0.772 155 P CB 0.469 32.293 31.700 0.207 0.000 0.855 156 K N 2.747 123.200 120.400 0.089 0.000 2.352 156 K HA 0.337 4.654 4.320 -0.005 0.000 0.240 156 K C -1.913 174.798 176.600 0.185 0.000 1.017 156 K CA -1.792 54.563 56.287 0.114 0.000 0.851 156 K CB 0.901 33.430 32.500 0.048 0.000 1.261 156 K HN 0.073 nan 8.250 nan 0.000 0.451 157 P HA -0.152 nan 4.420 nan 0.000 0.218 157 P C 1.110 178.515 177.300 0.176 0.000 1.148 157 P CA 1.189 64.425 63.100 0.226 0.000 0.822 157 P CB 0.090 31.860 31.700 0.118 0.000 0.784 158 G N -0.267 108.575 108.800 0.069 0.000 2.470 158 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.220 158 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.220 158 G C 1.185 176.050 174.900 -0.058 0.000 1.121 158 G CA 0.622 45.731 45.100 0.015 0.000 0.766 158 G HN 0.200 nan 8.290 nan 0.000 0.553 159 D N 0.013 120.311 120.400 -0.170 0.000 2.310 159 D HA -0.022 4.615 4.640 -0.005 0.000 0.212 159 D C 1.167 177.106 176.300 -0.600 0.000 0.965 159 D CA 0.585 54.324 54.000 -0.435 0.000 0.879 159 D CB -0.067 40.327 40.800 -0.678 0.000 0.921 159 D HN 0.439 nan 8.370 nan 0.000 0.510 160 F N 0.185 120.135 119.950 -0.000 0.000 2.678 160 F HA 0.206 4.730 4.527 -0.005 0.000 0.305 160 F C 1.034 176.833 175.800 -0.001 0.000 1.090 160 F CA -0.411 57.588 58.000 -0.001 0.000 1.272 160 F CB 0.216 39.215 39.000 -0.002 0.000 1.060 160 F HN -0.280 nan 8.300 nan 0.000 0.576 161 Q N 2.026 121.882 119.800 0.095 0.000 2.337 161 Q HA 0.431 4.768 4.340 -0.005 0.000 0.255 161 Q C -0.883 175.138 176.000 0.035 0.000 0.997 161 Q CA -0.247 55.596 55.803 0.068 0.000 0.925 161 Q CB 1.021 29.786 28.738 0.046 0.000 1.212 161 Q HN 0.009 nan 8.270 nan 0.000 0.436 162 V N 3.159 123.098 119.914 0.040 0.000 2.612 162 V HA 0.554 4.671 4.120 -0.005 0.000 0.301 162 V C 0.734 176.839 176.094 0.018 0.000 1.046 162 V CA -0.551 61.763 62.300 0.024 0.000 0.946 162 V CB 1.687 33.527 31.823 0.029 0.000 1.003 162 V HN 0.901 nan 8.190 nan 0.000 0.459 163 G N 2.511 111.317 108.800 0.010 0.000 2.539 163 G HA2 0.447 4.403 3.960 -0.005 0.000 0.258 163 G HA3 0.447 4.403 3.960 -0.005 0.000 0.258 163 G C -0.028 174.877 174.900 0.008 0.000 1.202 163 G CA -0.368 44.736 45.100 0.008 0.000 0.851 163 G HN 0.754 nan 8.290 nan 0.000 0.556 164 E N 0.000 120.204 120.200 0.007 0.000 2.725 164 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 164 E CA 0.000 56.404 56.400 0.006 0.000 0.976 164 E CB 0.000 29.703 29.700 0.006 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440