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 2z3i_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAQLVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGYVWEG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 L N -0.384 120.842 121.223 0.004 0.000 3.000 3 L HA 0.960 5.300 4.340 0.000 0.000 0.237 3 L C 0.800 177.672 176.870 0.003 0.000 1.943 3 L CA -0.164 54.679 54.840 0.004 0.000 2.046 3 L CB -0.741 41.321 42.059 0.004 0.000 2.173 3 L HN 0.446 nan 8.230 nan 0.000 0.565 4 S N -0.959 114.742 115.700 0.003 0.000 3.617 4 S HA 0.541 5.011 4.470 0.000 0.000 0.220 4 S C 0.634 175.234 174.600 -0.000 0.000 1.040 4 S CA 0.541 58.742 58.200 0.002 0.000 1.454 4 S CB 0.509 63.711 63.200 0.002 0.000 1.045 4 S HN 0.854 nan 8.310 nan 0.000 0.658 5 Q N -0.829 118.970 119.800 -0.001 0.000 2.215 5 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 5 Q C 1.502 177.498 176.000 -0.006 0.000 0.792 5 Q CA 0.141 55.942 55.803 -0.003 0.000 0.958 5 Q CB -0.443 28.293 28.738 -0.004 0.000 1.158 5 Q HN 0.675 nan 8.270 nan 0.000 0.490 6 E N 1.301 121.498 120.200 -0.005 0.000 2.106 6 E HA -0.202 4.148 4.350 0.000 0.000 0.192 6 E C 1.555 178.151 176.600 -0.007 0.000 0.984 6 E CA 1.481 57.876 56.400 -0.008 0.000 0.806 6 E CB 0.218 29.915 29.700 -0.006 0.000 0.750 6 E HN 0.687 nan 8.360 nan 0.000 0.458 7 E N 0.009 120.207 120.200 -0.003 0.000 2.152 7 E HA -0.137 4.213 4.350 0.000 0.000 0.192 7 E C 2.066 178.665 176.600 -0.002 0.000 0.983 7 E CA 1.129 57.529 56.400 -0.001 0.000 0.818 7 E CB -0.200 29.501 29.700 0.002 0.000 0.758 7 E HN 0.002 nan 8.360 nan 0.000 0.467 8 S N 0.744 116.442 115.700 -0.003 0.000 2.370 8 S HA -0.180 4.290 4.470 0.000 0.000 0.226 8 S C 2.030 176.627 174.600 -0.006 0.000 1.033 8 S CA 1.932 60.130 58.200 -0.003 0.000 1.011 8 S CB -0.704 62.494 63.200 -0.003 0.000 0.852 8 S HN 0.403 nan 8.310 nan 0.000 0.457 9 T N 2.837 117.385 114.554 -0.010 0.000 2.759 9 T HA 0.011 4.361 4.350 0.000 0.000 0.269 9 T C 1.706 176.396 174.700 -0.016 0.000 1.042 9 T CA 1.464 63.555 62.100 -0.016 0.000 1.140 9 T CB -0.393 68.461 68.868 -0.022 0.000 0.864 9 T HN 0.345 nan 8.240 nan 0.000 0.455 10 L N 0.156 121.372 121.223 -0.012 0.000 2.017 10 L HA -0.058 4.282 4.340 0.000 0.000 0.208 10 L C 2.473 179.341 176.870 -0.003 0.000 1.073 10 L CA 1.324 56.159 54.840 -0.008 0.000 0.745 10 L CB -0.584 41.474 42.059 -0.002 0.000 0.894 10 L HN 0.272 nan 8.230 nan 0.000 0.432 11 I N -0.097 120.473 120.570 -0.001 0.000 2.163 11 I HA -0.306 3.864 4.170 0.000 0.000 0.243 11 I C 2.462 178.579 176.117 0.000 0.000 1.085 11 I CA 1.475 62.776 61.300 0.002 0.000 1.347 11 I CB -0.295 37.706 38.000 0.003 0.000 1.044 11 I HN 0.291 nan 8.210 nan 0.000 0.408 12 E N 0.205 120.403 120.200 -0.004 0.000 2.077 12 E HA -0.276 4.074 4.350 0.000 0.000 0.193 12 E C 2.222 178.818 176.600 -0.007 0.000 0.989 12 E CA 1.070 57.467 56.400 -0.005 0.000 0.800 12 E CB -0.121 29.574 29.700 -0.009 0.000 0.746 12 E HN 0.240 nan 8.360 nan 0.000 0.452 13 R N 1.035 121.529 120.500 -0.011 0.000 2.075 13 R HA -0.035 4.305 4.340 0.000 0.000 0.232 13 R C 2.025 178.322 176.300 -0.005 0.000 1.126 13 R CA 1.577 57.669 56.100 -0.014 0.000 0.963 13 R CB -0.561 29.724 30.300 -0.025 0.000 0.858 13 R HN 0.154 nan 8.270 nan 0.000 0.435 14 A N -0.876 121.944 122.820 0.001 0.000 1.930 14 A HA -0.082 4.238 4.320 0.000 0.000 0.217 14 A C 2.123 179.713 177.584 0.010 0.000 1.175 14 A CA 1.864 53.907 52.037 0.009 0.000 0.627 14 A CB -0.881 18.128 19.000 0.014 0.000 0.815 14 A HN 0.454 nan 8.150 nan 0.000 0.443 15 T N 0.481 115.039 114.554 0.007 0.000 2.708 15 T HA -0.064 4.286 4.350 0.000 0.000 0.266 15 T C 2.235 176.938 174.700 0.006 0.000 1.037 15 T CA 1.660 63.765 62.100 0.008 0.000 1.146 15 T CB -0.468 68.403 68.868 0.006 0.000 0.865 15 T HN 0.591 nan 8.240 nan 0.000 0.435 16 A N 1.287 124.108 122.820 0.002 0.000 1.933 16 A HA -0.130 4.191 4.320 0.000 0.000 0.218 16 A C 2.553 180.139 177.584 0.002 0.000 1.175 16 A CA 2.073 54.110 52.037 -0.000 0.000 0.628 16 A CB -1.236 17.761 19.000 -0.005 0.000 0.814 16 A HN 0.485 nan 8.150 nan 0.000 0.444 17 T N -0.074 114.482 114.554 0.003 0.000 2.708 17 T HA -0.133 4.217 4.350 0.000 0.000 0.266 17 T C 1.809 176.515 174.700 0.011 0.000 1.037 17 T CA 1.579 63.682 62.100 0.004 0.000 1.146 17 T CB -0.315 68.556 68.868 0.006 0.000 0.865 17 T HN 0.352 nan 8.240 nan 0.000 0.435 18 I N 1.845 122.425 120.570 0.017 0.000 2.493 18 I HA -0.021 4.149 4.170 0.000 0.000 0.254 18 I C 1.560 177.690 176.117 0.023 0.000 1.160 18 I CA 1.095 62.411 61.300 0.026 0.000 1.445 18 I CB -0.382 37.637 38.000 0.031 0.000 1.086 18 I HN 0.127 nan 8.210 nan 0.000 0.433 19 N N -0.299 118.410 118.700 0.016 0.000 2.398 19 N HA 0.027 4.767 4.740 0.000 0.000 0.188 19 N C 1.255 176.771 175.510 0.011 0.000 1.122 19 N CA 0.890 53.948 53.050 0.013 0.000 0.866 19 N CB 0.152 38.645 38.487 0.010 0.000 0.970 19 N HN 0.452 nan 8.380 nan 0.000 0.462 20 S N -0.225 115.481 115.700 0.010 0.000 2.578 20 S HA 0.215 4.685 4.470 0.000 0.000 0.231 20 S C 0.540 175.144 174.600 0.007 0.000 0.994 20 S CA -0.678 57.526 58.200 0.006 0.000 0.956 20 S CB -0.283 62.917 63.200 0.000 0.000 0.870 20 S HN 0.271 nan 8.310 nan 0.000 0.494 21 I N -1.702 118.877 120.570 0.015 0.000 2.846 21 I HA 0.740 4.910 4.170 0.000 0.000 0.307 21 I C -3.068 173.070 176.117 0.036 0.000 1.053 21 I CA -2.915 58.397 61.300 0.021 0.000 1.050 21 I CB 0.894 38.905 38.000 0.018 0.000 1.239 21 I HN -0.245 nan 8.210 nan 0.000 0.439 22 P HA 0.259 nan 4.420 nan 0.000 0.266 22 P C -0.439 176.899 177.300 0.063 0.000 1.195 22 P CA 0.025 63.155 63.100 0.050 0.000 0.768 22 P CB 0.416 32.151 31.700 0.059 0.000 0.838 23 I N 1.419 122.015 120.570 0.044 0.000 2.741 23 I HA 0.064 4.234 4.170 0.000 0.000 0.288 23 I C 0.880 177.023 176.117 0.043 0.000 1.192 23 I CA 1.047 62.370 61.300 0.039 0.000 1.426 23 I CB 0.043 38.055 38.000 0.021 0.000 1.367 23 I HN 0.293 nan 8.210 nan 0.000 0.563 24 S N 4.640 120.367 115.700 0.046 0.000 2.536 24 S HA 0.284 4.754 4.470 0.000 0.000 0.271 24 S C 0.315 174.898 174.600 -0.029 0.000 1.134 24 S CA -0.719 57.494 58.200 0.023 0.000 0.897 24 S CB 1.669 64.928 63.200 0.099 0.000 1.094 24 S HN 0.687 nan 8.310 nan 0.000 0.473 25 E N 1.458 121.605 120.200 -0.090 0.000 2.371 25 E HA -0.033 4.317 4.350 0.000 0.000 0.194 25 E C 0.240 176.721 176.600 -0.199 0.000 1.012 25 E CA 0.526 56.840 56.400 -0.144 0.000 0.860 25 E CB 0.171 29.769 29.700 -0.170 0.000 0.811 25 E HN 0.585 nan 8.360 nan 0.000 0.502 26 D N -0.453 119.792 120.400 -0.257 0.000 2.240 26 D HA -0.035 4.605 4.640 0.000 0.000 0.206 26 D C -0.045 176.063 176.300 -0.320 0.000 0.963 26 D CA 0.857 54.623 54.000 -0.390 0.000 0.863 26 D CB 0.315 40.633 40.800 -0.803 0.000 0.973 26 D HN 0.228 nan 8.370 nan 0.000 0.501 27 Y N 0.353 120.690 120.300 0.063 0.000 2.749 27 Y HA 0.230 4.780 4.550 0.000 0.000 0.343 27 Y C 0.681 176.605 175.900 0.040 0.000 1.015 27 Y CA -0.637 57.498 58.100 0.057 0.000 1.270 27 Y CB 1.273 39.760 38.460 0.045 0.000 1.097 27 Y HN -0.176 nan 8.280 nan 0.000 0.571 28 S N -0.570 115.227 115.700 0.161 0.000 2.733 28 S HA 0.348 4.818 4.470 0.000 0.000 0.247 28 S C -0.255 174.394 174.600 0.082 0.000 1.043 28 S CA -0.200 58.055 58.200 0.092 0.000 1.066 28 S CB 0.441 63.667 63.200 0.044 0.000 1.045 28 S HN 0.163 nan 8.310 nan 0.000 0.586 29 V N 1.557 121.530 119.914 0.098 0.000 2.760 29 V HA 0.858 4.978 4.120 0.000 0.000 0.309 29 V C -0.266 175.870 176.094 0.071 0.000 1.077 29 V CA -0.572 61.773 62.300 0.074 0.000 0.910 29 V CB 1.488 33.355 31.823 0.073 0.000 1.008 29 V HN 0.521 nan 8.190 nan 0.000 0.424 30 A N 2.622 125.474 122.820 0.052 0.000 2.330 30 A HA 0.959 5.279 4.320 0.000 0.000 0.329 30 A C -0.274 177.333 177.584 0.038 0.000 1.135 30 A CA -0.513 51.549 52.037 0.043 0.000 0.817 30 A CB 1.930 20.949 19.000 0.032 0.000 1.269 30 A HN 0.887 nan 8.150 nan 0.000 0.469 31 S N -0.850 114.872 115.700 0.037 0.000 2.569 31 S HA 0.802 5.272 4.470 0.000 0.000 0.280 31 S C -0.878 173.743 174.600 0.035 0.000 1.111 31 S CA 0.153 58.374 58.200 0.035 0.000 0.887 31 S CB 1.621 64.844 63.200 0.038 0.000 1.095 31 S HN 2.083 nan 8.310 nan 0.000 0.476 32 A N 1.735 124.574 122.820 0.031 0.000 2.422 32 A HA 0.922 5.243 4.320 0.000 0.000 0.302 32 A C -0.601 177.005 177.584 0.036 0.000 1.041 32 A CA -0.344 51.713 52.037 0.033 0.000 0.708 32 A CB 1.391 20.398 19.000 0.010 0.000 1.257 32 A HN 1.395 nan 8.150 nan 0.000 0.414 33 A N 1.076 123.935 122.820 0.064 0.000 2.413 33 A HA 0.803 5.123 4.320 0.000 0.000 0.307 33 A C -1.305 176.327 177.584 0.080 0.000 1.087 33 A CA -0.518 51.554 52.037 0.058 0.000 0.750 33 A CB 1.307 20.334 19.000 0.046 0.000 1.296 33 A HN 1.628 nan 8.150 nan 0.000 0.423 34 L N 1.125 122.377 121.223 0.048 0.000 2.307 34 L HA 0.670 5.010 4.340 0.000 0.000 0.284 34 L C 0.390 177.307 176.870 0.078 0.000 1.023 34 L CA 0.154 55.022 54.840 0.046 0.000 0.810 34 L CB 1.697 43.763 42.059 0.012 0.000 1.231 34 L HN 0.696 nan 8.230 nan 0.000 0.423 35 S N 1.256 117.038 115.700 0.136 0.000 2.646 35 S HA 0.302 4.772 4.470 0.000 0.000 0.276 35 S C 1.310 175.959 174.600 0.081 0.000 1.222 35 S CA 0.039 58.326 58.200 0.144 0.000 1.014 35 S CB 1.093 64.471 63.200 0.296 0.000 0.991 35 S HN 0.871 nan 8.310 nan 0.000 0.533 36 S N 1.797 117.537 115.700 0.067 0.000 2.419 36 S HA -0.175 4.296 4.470 0.000 0.000 0.233 36 S C 1.038 175.665 174.600 0.047 0.000 1.016 36 S CA 1.527 59.756 58.200 0.048 0.000 0.974 36 S CB -0.792 62.435 63.200 0.045 0.000 0.786 36 S HN 0.895 nan 8.310 nan 0.000 0.492 37 D N 0.282 120.721 120.400 0.064 0.000 2.363 37 D HA 0.300 4.940 4.640 0.000 0.000 0.226 37 D C 1.410 177.733 176.300 0.038 0.000 1.020 37 D CA 0.623 54.656 54.000 0.055 0.000 0.892 37 D CB -0.594 40.250 40.800 0.073 0.000 0.900 37 D HN 0.587 nan 8.370 nan 0.000 0.531 38 G N -0.268 108.550 108.800 0.030 0.000 2.194 38 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 38 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 38 G C 0.361 175.234 174.900 -0.045 0.000 0.987 38 G CA -0.156 44.942 45.100 -0.003 0.000 0.635 38 G HN 0.443 nan 8.290 nan 0.000 0.520 39 R N -0.190 120.277 120.500 -0.055 0.000 2.531 39 R HA 0.681 5.021 4.340 0.000 0.000 0.273 39 R C 0.087 176.157 176.300 -0.384 0.000 1.070 39 R CA -0.212 55.738 56.100 -0.249 0.000 1.112 39 R CB 0.830 30.945 30.300 -0.309 0.000 1.049 39 R HN 0.283 nan 8.270 nan 0.000 0.508 40 I N 2.253 122.480 120.570 -0.572 0.000 2.433 40 I HA 0.339 4.509 4.170 0.000 0.000 0.292 40 I C -0.846 174.827 176.117 -0.740 0.000 1.001 40 I CA -0.482 60.558 61.300 -0.433 0.000 1.119 40 I CB 1.187 39.055 38.000 -0.220 0.000 1.289 40 I HN 0.338 nan 8.210 nan 0.000 0.438 41 F N 3.021 122.959 119.950 -0.020 0.000 2.532 41 F HA 0.567 5.094 4.527 0.000 0.000 0.321 41 F C 0.503 176.294 175.800 -0.016 0.000 1.089 41 F CA -0.577 57.413 58.000 -0.017 0.000 0.926 41 F CB 2.324 41.312 39.000 -0.020 0.000 1.168 41 F HN 0.381 nan 8.300 nan 0.000 0.459 42 T N -0.636 114.006 114.554 0.147 0.000 2.910 42 T HA 0.987 5.337 4.350 0.000 0.000 0.287 42 T C -0.372 174.373 174.700 0.075 0.000 1.050 42 T CA -0.888 61.259 62.100 0.078 0.000 1.011 42 T CB 2.008 70.894 68.868 0.031 0.000 1.195 42 T HN 1.036 nan 8.240 nan 0.000 0.540 43 G N -0.628 108.200 108.800 0.047 0.000 2.579 43 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 43 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 43 G C -2.010 172.909 174.900 0.031 0.000 1.484 43 G CA -0.584 44.538 45.100 0.036 0.000 0.813 43 G HN 0.876 nan 8.290 nan 0.000 0.515 44 V N 0.483 120.412 119.914 0.026 0.000 2.914 44 V HA 0.489 4.609 4.120 0.000 0.000 0.314 44 V C 0.467 176.615 176.094 0.089 0.000 1.084 44 V CA -0.887 61.444 62.300 0.050 0.000 0.963 44 V CB 1.993 33.831 31.823 0.025 0.000 1.025 44 V HN 1.147 nan 8.190 nan 0.000 0.432 45 N N 1.920 120.698 118.700 0.131 0.000 2.326 45 N HA 0.364 5.104 4.740 0.000 0.000 0.239 45 N C -1.015 174.650 175.510 0.259 0.000 1.301 45 N CA -0.421 52.723 53.050 0.156 0.000 0.909 45 N CB 1.000 39.574 38.487 0.146 0.000 1.156 45 N HN 0.302 nan 8.380 nan 0.000 0.462 46 V N 1.221 121.264 119.914 0.215 0.000 2.398 46 V HA 0.156 4.276 4.120 0.000 0.000 0.282 46 V C -1.185 175.009 176.094 0.167 0.000 1.014 46 V CA -0.713 61.747 62.300 0.268 0.000 0.838 46 V CB -0.041 31.907 31.823 0.208 0.000 1.018 46 V HN 0.681 nan 8.190 nan 0.000 0.432 47 Y N 4.913 125.240 120.300 0.045 0.000 2.442 47 Y HA 0.467 5.017 4.550 0.000 0.000 0.330 47 Y C 0.122 176.077 175.900 0.092 0.000 1.129 47 Y CA 0.583 58.702 58.100 0.032 0.000 1.365 47 Y CB 0.267 38.713 38.460 -0.024 0.000 1.233 47 Y HN 0.705 nan 8.280 nan 0.000 0.529 48 H N 6.720 125.435 119.070 -0.592 0.000 3.112 48 H HA 0.031 4.587 4.556 0.000 0.000 0.347 48 H C -0.084 174.964 175.328 -0.466 0.000 1.188 48 H CA -0.500 55.341 56.048 -0.345 0.000 1.240 48 H CB 0.787 30.404 29.762 -0.241 0.000 1.920 48 H HN 0.735 nan 8.280 nan 0.000 0.535 49 F N 2.215 121.800 119.950 -0.609 0.000 2.307 49 F HA -0.104 4.423 4.527 0.000 0.000 0.301 49 F C 1.729 177.450 175.800 -0.131 0.000 1.076 49 F CA 1.346 59.154 58.000 -0.321 0.000 1.383 49 F CB -0.484 38.371 39.000 -0.241 0.000 1.055 49 F HN 0.373 nan 8.300 nan 0.000 0.526 50 T N -2.608 111.572 114.554 -0.623 0.000 3.194 50 T HA 0.433 4.783 4.350 0.000 0.000 0.251 50 T C 1.282 175.880 174.700 -0.170 0.000 1.132 50 T CA 0.253 62.142 62.100 -0.352 0.000 1.028 50 T CB -0.472 68.173 68.868 -0.371 0.000 0.976 50 T HN 1.062 nan 8.240 nan 0.000 0.535 51 G N 0.480 109.180 108.800 -0.168 0.000 2.392 51 G HA2 0.098 4.058 3.960 0.000 0.000 0.215 51 G HA3 0.098 4.058 3.960 0.000 0.000 0.215 51 G C 0.257 175.080 174.900 -0.129 0.000 1.097 51 G CA -0.527 44.487 45.100 -0.142 0.000 0.840 51 G HN 0.887 nan 8.290 nan 0.000 0.492 52 G N 0.725 109.442 108.800 -0.139 0.000 2.391 52 G HA2 0.482 4.442 3.960 0.000 0.000 0.234 52 G HA3 0.482 4.442 3.960 0.000 0.000 0.234 52 G C -1.113 173.749 174.900 -0.064 0.000 1.284 52 G CA -0.091 44.960 45.100 -0.081 0.000 0.873 52 G HN 0.370 nan 8.290 nan 0.000 0.549 53 P HA 0.110 nan 4.420 nan 0.000 0.268 53 P C 0.409 177.721 177.300 0.020 0.000 1.205 53 P CA -0.410 62.687 63.100 -0.006 0.000 0.771 53 P CB 0.697 32.401 31.700 0.006 0.000 0.858 54 C N 2.132 121.443 119.300 0.019 0.000 2.705 54 C HA 0.195 4.655 4.460 0.000 0.000 0.382 54 C C 2.545 177.565 174.990 0.050 0.000 1.322 54 C CA 0.615 59.658 59.018 0.042 0.000 2.290 54 C CB -0.336 27.424 27.740 0.034 0.000 2.650 54 C HN 0.752 nan 8.230 nan 0.000 0.695 55 A N 0.970 123.827 122.820 0.061 0.000 1.917 55 A HA -0.234 4.086 4.320 0.000 0.000 0.219 55 A C 1.971 179.582 177.584 0.045 0.000 1.182 55 A CA 2.060 54.131 52.037 0.057 0.000 0.633 55 A CB -0.602 18.434 19.000 0.059 0.000 0.819 55 A HN 0.956 nan 8.150 nan 0.000 0.448 56 Q N -0.105 119.719 119.800 0.040 0.000 2.135 56 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 56 Q C 1.975 177.995 176.000 0.034 0.000 0.981 56 Q CA 1.577 57.401 55.803 0.035 0.000 0.856 56 Q CB -0.436 28.322 28.738 0.033 0.000 0.902 56 Q HN 0.719 nan 8.270 nan 0.000 0.425 57 L N -0.673 120.569 121.223 0.032 0.000 2.109 57 L HA -0.113 4.228 4.340 0.000 0.000 0.207 57 L C 2.124 179.008 176.870 0.024 0.000 1.086 57 L CA 0.561 55.419 54.840 0.029 0.000 0.760 57 L CB -0.506 41.564 42.059 0.018 0.000 0.910 57 L HN 0.115 nan 8.230 nan 0.000 0.437 58 V N -0.403 119.527 119.914 0.027 0.000 2.343 58 V HA -0.247 3.873 4.120 0.000 0.000 0.247 58 V C 2.520 178.628 176.094 0.023 0.000 1.051 58 V CA 1.453 63.767 62.300 0.023 0.000 1.036 58 V CB -0.333 31.507 31.823 0.029 0.000 0.654 58 V HN 0.190 nan 8.190 nan 0.000 0.451 59 V N -0.117 119.816 119.914 0.032 0.000 2.287 59 V HA -0.278 3.842 4.120 0.000 0.000 0.248 59 V C 2.360 178.454 176.094 -0.001 0.000 1.053 59 V CA 2.041 64.365 62.300 0.040 0.000 1.027 59 V CB -0.558 31.296 31.823 0.051 0.000 0.646 59 V HN 0.448 nan 8.190 nan 0.000 0.447 60 L N 0.260 121.487 121.223 0.006 0.000 2.042 60 L HA -0.157 4.184 4.340 0.000 0.000 0.210 60 L C 2.605 179.466 176.870 -0.016 0.000 1.076 60 L CA 2.039 56.887 54.840 0.014 0.000 0.749 60 L CB -1.329 40.779 42.059 0.081 0.000 0.893 60 L HN 0.511 nan 8.230 nan 0.000 0.432 61 G N -1.077 107.715 108.800 -0.013 0.000 2.421 61 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 61 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 61 G C 1.581 176.448 174.900 -0.056 0.000 1.143 61 G CA 1.003 46.087 45.100 -0.025 0.000 0.784 61 G HN 0.281 nan 8.290 nan 0.000 0.541 62 T N 1.611 116.133 114.554 -0.054 0.000 2.777 62 T HA 0.075 4.425 4.350 0.000 0.000 0.266 62 T C 2.841 177.394 174.700 -0.245 0.000 1.040 62 T CA 1.322 63.389 62.100 -0.055 0.000 1.141 62 T CB -0.301 68.594 68.868 0.044 0.000 0.868 62 T HN 0.336 nan 8.240 nan 0.000 0.444 63 A N 1.581 124.137 122.820 -0.441 0.000 1.902 63 A HA 0.145 4.465 4.320 0.000 0.000 0.217 63 A C 2.641 179.910 177.584 -0.524 0.000 1.181 63 A CA 1.837 53.293 52.037 -0.969 0.000 0.623 63 A CB -1.124 17.466 19.000 -0.684 0.000 0.818 63 A HN 0.500 nan 8.150 nan 0.000 0.443 64 A N -0.266 122.408 122.820 -0.244 0.000 1.933 64 A HA 0.192 4.512 4.320 0.000 0.000 0.218 64 A C 2.414 179.929 177.584 -0.114 0.000 1.175 64 A CA 1.892 53.852 52.037 -0.129 0.000 0.628 64 A CB -0.864 18.100 19.000 -0.060 0.000 0.814 64 A HN 1.082 nan 8.150 nan 0.000 0.444 65 A N -0.684 122.069 122.820 -0.112 0.000 2.067 65 A HA 0.320 4.640 4.320 0.000 0.000 0.219 65 A C 2.024 179.579 177.584 -0.048 0.000 1.158 65 A CA 1.525 53.526 52.037 -0.061 0.000 0.661 65 A CB -0.498 18.480 19.000 -0.036 0.000 0.801 65 A HN 1.056 nan 8.150 nan 0.000 0.452 66 A N -1.736 121.027 122.820 -0.094 0.000 2.423 66 A HA 0.565 4.885 4.320 0.000 0.000 0.246 66 A C 1.241 178.810 177.584 -0.025 0.000 1.278 66 A CA 0.891 52.919 52.037 -0.016 0.000 0.903 66 A CB -0.871 18.188 19.000 0.099 0.000 0.997 66 A HN 1.899 nan 8.150 nan 0.000 0.510 67 A N -1.472 121.310 122.820 -0.063 0.000 2.745 67 A HA -0.081 4.239 4.320 0.000 0.000 0.296 67 A C 1.622 179.186 177.584 -0.034 0.000 1.500 67 A CA 1.246 53.259 52.037 -0.040 0.000 0.766 67 A CB -2.025 16.971 19.000 -0.006 0.000 1.030 67 A HN 1.881 nan 8.150 nan 0.000 0.489 68 A N -0.832 121.918 122.820 -0.116 0.000 2.019 68 A HA 0.416 4.736 4.320 0.000 0.000 0.219 68 A C 2.612 180.205 177.584 0.014 0.000 1.164 68 A CA 2.110 54.104 52.037 -0.072 0.000 0.644 68 A CB -0.772 18.001 19.000 -0.379 0.000 0.805 68 A HN 2.958 nan 8.150 nan 0.000 0.449 69 G N -0.011 108.795 108.800 0.010 0.000 2.512 69 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 69 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 69 G C -0.053 174.919 174.900 0.118 0.000 1.199 69 G CA 0.186 45.318 45.100 0.053 0.000 0.941 69 G HN 1.594 nan 8.290 nan 0.000 0.569 70 N N 0.322 119.096 118.700 0.123 0.000 2.470 70 N HA 0.482 5.222 4.740 0.000 0.000 0.268 70 N C 0.137 175.696 175.510 0.082 0.000 1.136 70 N CA -0.553 52.612 53.050 0.191 0.000 0.961 70 N CB 0.789 39.360 38.487 0.140 0.000 1.067 70 N HN 0.684 nan 8.380 nan 0.000 0.468 71 L N 1.856 123.047 121.223 -0.053 0.000 2.334 71 L HA 0.316 4.656 4.340 0.000 0.000 0.277 71 L C 1.423 178.256 176.870 -0.061 0.000 1.075 71 L CA -0.662 54.079 54.840 -0.166 0.000 0.804 71 L CB 1.602 43.379 42.059 -0.470 0.000 1.174 71 L HN 0.901 nan 8.230 nan 0.000 0.438 72 T N -2.640 111.903 114.554 -0.019 0.000 3.015 72 T HA 0.111 4.462 4.350 0.000 0.000 0.250 72 T C 0.331 175.032 174.700 0.002 0.000 1.057 72 T CA -0.189 61.914 62.100 0.006 0.000 1.066 72 T CB 0.251 69.129 68.868 0.017 0.000 0.959 72 T HN 0.527 nan 8.240 nan 0.000 0.488 73 C N 0.072 119.368 119.300 -0.007 0.000 3.239 73 C HA 0.829 5.289 4.460 0.000 0.000 0.329 73 C C -1.803 173.184 174.990 -0.004 0.000 1.252 73 C CA -1.090 57.928 59.018 -0.001 0.000 1.323 73 C CB 1.088 28.831 27.740 0.005 0.000 1.663 73 C HN 0.686 nan 8.230 nan 0.000 0.487 74 I N 3.676 124.247 120.570 0.002 0.000 2.841 74 I HA 0.786 4.956 4.170 0.000 0.000 0.298 74 I C -1.499 174.625 176.117 0.012 0.000 1.304 74 I CA -0.361 60.942 61.300 0.006 0.000 1.019 74 I CB 2.030 40.029 38.000 -0.001 0.000 1.282 74 I HN 0.606 nan 8.210 nan 0.000 0.432 75 V N 5.939 125.863 119.914 0.016 0.000 3.087 75 V HA 0.932 5.052 4.120 0.000 0.000 0.306 75 V C -1.207 174.900 176.094 0.022 0.000 1.187 75 V CA -0.099 62.211 62.300 0.017 0.000 0.999 75 V CB 2.064 33.895 31.823 0.014 0.000 1.049 75 V HN 0.901 nan 8.190 nan 0.000 0.431 76 A N 6.320 129.154 122.820 0.023 0.000 2.350 76 A HA 0.919 5.239 4.320 0.000 0.000 0.324 76 A C -1.224 176.375 177.584 0.026 0.000 1.118 76 A CA -0.619 51.435 52.037 0.028 0.000 0.783 76 A CB 1.274 20.293 19.000 0.033 0.000 1.236 76 A HN 0.670 nan 8.150 nan 0.000 0.457 77 I N 2.300 122.886 120.570 0.027 0.000 2.447 77 I HA 0.395 4.565 4.170 0.000 0.000 0.287 77 I C 0.778 176.912 176.117 0.029 0.000 1.023 77 I CA -0.198 61.117 61.300 0.024 0.000 1.083 77 I CB 1.044 39.055 38.000 0.019 0.000 1.245 77 I HN 0.774 nan 8.210 nan 0.000 0.434 78 G N 5.197 114.013 108.800 0.027 0.000 2.476 78 G HA2 0.309 4.269 3.960 0.000 0.000 0.269 78 G HA3 0.309 4.269 3.960 0.000 0.000 0.269 78 G C 0.312 175.228 174.900 0.026 0.000 1.195 78 G CA -0.393 44.725 45.100 0.030 0.000 0.843 78 G HN 0.725 nan 8.290 nan 0.000 0.545 79 N N -0.183 118.535 118.700 0.029 0.000 2.294 79 N HA 0.026 4.766 4.740 0.000 0.000 0.275 79 N C 0.333 175.853 175.510 0.016 0.000 1.291 79 N CA -0.056 53.009 53.050 0.025 0.000 0.933 79 N CB 0.035 38.540 38.487 0.031 0.000 1.096 79 N HN 0.522 nan 8.380 nan 0.000 0.525 80 E N -2.229 117.978 120.200 0.013 0.000 2.494 80 E HA -0.296 4.054 4.350 0.000 0.000 0.249 80 E C -0.500 176.104 176.600 0.008 0.000 1.184 80 E CA 0.973 57.378 56.400 0.008 0.000 0.727 80 E CB -2.105 27.597 29.700 0.003 0.000 1.281 80 E HN 0.771 nan 8.360 nan 0.000 0.405 81 N N -0.782 117.924 118.700 0.010 0.000 2.721 81 N HA -0.247 4.493 4.740 0.000 0.000 0.249 81 N C 0.676 176.192 175.510 0.009 0.000 1.072 81 N CA 1.380 54.435 53.050 0.009 0.000 0.710 81 N CB -0.557 37.934 38.487 0.007 0.000 0.993 81 N HN 0.433 nan 8.380 nan 0.000 0.547 82 R N -0.361 120.145 120.500 0.011 0.000 2.236 82 R HA 0.154 4.494 4.340 0.000 0.000 0.208 82 R C 1.695 178.002 176.300 0.012 0.000 1.036 82 R CA 0.768 56.874 56.100 0.011 0.000 1.001 82 R CB -0.128 30.179 30.300 0.013 0.000 0.896 82 R HN 0.473 nan 8.270 nan 0.000 0.464 83 G N 1.378 110.185 108.800 0.012 0.000 2.525 83 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 83 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 83 G C -0.079 174.829 174.900 0.015 0.000 1.238 83 G CA -0.412 44.695 45.100 0.012 0.000 0.926 83 G HN 0.159 nan 8.290 nan 0.000 0.574 84 I N 1.361 121.940 120.570 0.014 0.000 2.556 84 I HA 0.335 4.505 4.170 0.000 0.000 0.284 84 I C 0.631 176.759 176.117 0.017 0.000 1.114 84 I CA 0.065 61.374 61.300 0.015 0.000 1.418 84 I CB 0.453 38.461 38.000 0.013 0.000 1.394 84 I HN 0.333 nan 8.210 nan 0.000 0.552 85 L N 5.835 127.071 121.223 0.021 0.000 2.322 85 L HA 0.380 4.720 4.340 0.000 0.000 0.281 85 L C 0.201 177.085 176.870 0.023 0.000 1.014 85 L CA -0.537 54.317 54.840 0.023 0.000 0.815 85 L CB 1.660 43.736 42.059 0.028 0.000 1.247 85 L HN 0.556 nan 8.230 nan 0.000 0.421 86 S N 3.345 119.058 115.700 0.022 0.000 2.572 86 S HA 0.190 4.660 4.470 0.000 0.000 0.279 86 S C -2.128 172.487 174.600 0.025 0.000 1.341 86 S CA -0.839 57.374 58.200 0.022 0.000 1.043 86 S CB 0.211 63.423 63.200 0.020 0.000 0.887 86 S HN 0.420 nan 8.310 nan 0.000 0.516 87 P HA 0.073 nan 4.420 nan 0.000 0.266 87 P C 0.404 177.719 177.300 0.025 0.000 1.195 87 P CA -0.394 62.722 63.100 0.027 0.000 0.768 87 P CB -0.143 31.573 31.700 0.028 0.000 0.838 88 C N 1.070 120.384 119.300 0.025 0.000 2.633 88 C HA 0.482 4.942 4.460 0.000 0.000 0.345 88 C C 2.341 177.340 174.990 0.016 0.000 1.384 88 C CA 0.408 59.439 59.018 0.021 0.000 2.418 88 C CB -0.484 27.268 27.740 0.020 0.000 2.425 88 C HN 0.734 nan 8.230 nan 0.000 0.705 89 G N 0.083 108.889 108.800 0.011 0.000 2.432 89 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 89 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 89 G C 1.781 176.683 174.900 0.003 0.000 1.135 89 G CA 0.874 45.980 45.100 0.008 0.000 0.767 89 G HN 0.955 nan 8.290 nan 0.000 0.550 90 R N -0.509 119.987 120.500 -0.006 0.000 2.075 90 R HA -0.063 4.277 4.340 0.000 0.000 0.232 90 R C 2.583 178.882 176.300 -0.002 0.000 1.126 90 R CA 1.561 57.651 56.100 -0.016 0.000 0.963 90 R CB -0.651 29.630 30.300 -0.031 0.000 0.858 90 R HN 0.339 nan 8.270 nan 0.000 0.435 91 C N 0.442 119.748 119.300 0.009 0.000 2.413 91 C HA -0.079 4.381 4.460 0.000 0.000 0.276 91 C C 2.633 177.642 174.990 0.033 0.000 1.248 91 C CA 0.978 60.010 59.018 0.023 0.000 1.742 91 C CB -0.994 26.762 27.740 0.027 0.000 2.017 91 C HN 0.544 nan 8.230 nan 0.000 0.481 92 R N 0.178 120.696 120.500 0.030 0.000 2.081 92 R HA -0.186 4.154 4.340 0.000 0.000 0.235 92 R C 2.259 178.587 176.300 0.047 0.000 1.131 92 R CA 1.660 57.783 56.100 0.039 0.000 0.960 92 R CB -0.432 29.889 30.300 0.035 0.000 0.856 92 R HN 0.486 nan 8.270 nan 0.000 0.436 93 Q N 0.737 120.561 119.800 0.039 0.000 2.050 93 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 93 Q C 2.024 178.057 176.000 0.055 0.000 0.980 93 Q CA 1.676 57.508 55.803 0.050 0.000 0.840 93 Q CB -0.137 28.615 28.738 0.023 0.000 0.898 93 Q HN 0.141 nan 8.270 nan 0.000 0.424 94 V N 0.466 120.403 119.914 0.037 0.000 2.343 94 V HA -0.258 3.862 4.120 0.000 0.000 0.247 94 V C 2.300 178.445 176.094 0.085 0.000 1.051 94 V CA 1.717 64.048 62.300 0.052 0.000 1.036 94 V CB -0.621 31.223 31.823 0.036 0.000 0.654 94 V HN 0.362 nan 8.190 nan 0.000 0.451 95 L N -0.812 120.464 121.223 0.089 0.000 2.046 95 L HA -0.173 4.167 4.340 0.000 0.000 0.208 95 L C 2.473 179.409 176.870 0.110 0.000 1.077 95 L CA 1.212 56.126 54.840 0.122 0.000 0.747 95 L CB -0.636 41.481 42.059 0.096 0.000 0.896 95 L HN 0.339 nan 8.230 nan 0.000 0.432 96 L N -0.027 121.248 121.223 0.085 0.000 2.042 96 L HA -0.247 4.093 4.340 0.000 0.000 0.210 96 L C 1.995 178.909 176.870 0.073 0.000 1.076 96 L CA 1.968 56.853 54.840 0.075 0.000 0.749 96 L CB -0.678 41.423 42.059 0.071 0.000 0.893 96 L HN 0.227 nan 8.230 nan 0.000 0.432 97 D N -1.026 119.431 120.400 0.095 0.000 2.194 97 D HA -0.054 4.587 4.640 0.000 0.000 0.204 97 D C 2.214 178.542 176.300 0.047 0.000 0.964 97 D CA 1.251 55.321 54.000 0.116 0.000 0.846 97 D CB 0.187 41.136 40.800 0.248 0.000 0.962 97 D HN 0.394 nan 8.370 nan 0.000 0.490 98 L N -0.977 120.245 121.223 -0.002 0.000 2.470 98 L HA 0.114 4.454 4.340 0.000 0.000 0.219 98 L C 0.121 176.707 176.870 -0.474 0.000 1.071 98 L CA 0.377 55.103 54.840 -0.189 0.000 0.850 98 L CB 0.349 42.306 42.059 -0.169 0.000 1.040 98 L HN -0.055 nan 8.230 nan 0.000 0.475 99 H N -0.633 118.455 119.070 0.029 0.000 2.439 99 H HA 0.151 4.707 4.556 0.000 0.000 0.228 99 H C -1.824 173.517 175.328 0.023 0.000 1.423 99 H CA -1.167 54.893 56.048 0.021 0.000 1.386 99 H CB 0.594 30.368 29.762 0.019 0.000 1.641 99 H HN -0.090 nan 8.280 nan 0.000 0.508 100 P HA -0.128 nan 4.420 nan 0.000 0.221 100 P C 1.569 178.905 177.300 0.060 0.000 1.145 100 P CA 1.178 64.313 63.100 0.058 0.000 0.795 100 P CB 0.271 31.987 31.700 0.027 0.000 0.775 101 G N -0.684 108.159 108.800 0.071 0.000 2.985 101 G HA2 0.037 3.997 3.960 0.000 0.000 0.209 101 G HA3 0.037 3.997 3.960 0.000 0.000 0.209 101 G C 0.662 175.596 174.900 0.057 0.000 1.165 101 G CA -0.268 44.866 45.100 0.057 0.000 0.776 101 G HN 0.282 nan 8.290 nan 0.000 0.541 102 I N 0.395 121.009 120.570 0.074 0.000 2.779 102 I HA 0.283 4.453 4.170 0.000 0.000 0.285 102 I C -0.107 176.033 176.117 0.037 0.000 1.134 102 I CA -0.330 61.001 61.300 0.051 0.000 1.398 102 I CB 0.874 38.906 38.000 0.054 0.000 1.404 102 I HN -0.072 nan 8.210 nan 0.000 0.587 103 K N 4.991 125.405 120.400 0.024 0.000 2.208 103 K HA 0.717 5.037 4.320 0.000 0.000 0.247 103 K C -1.116 175.495 176.600 0.018 0.000 0.953 103 K CA -0.791 55.509 56.287 0.022 0.000 0.837 103 K CB 1.891 34.401 32.500 0.017 0.000 1.131 103 K HN 0.614 nan 8.250 nan 0.000 0.431 104 A N 2.584 125.416 122.820 0.020 0.000 2.350 104 A HA 0.548 4.868 4.320 0.000 0.000 0.324 104 A C -0.491 177.102 177.584 0.016 0.000 1.118 104 A CA -0.818 51.230 52.037 0.019 0.000 0.783 104 A CB 0.405 19.418 19.000 0.022 0.000 1.236 104 A HN 0.706 nan 8.150 nan 0.000 0.457 105 I N 2.798 123.376 120.570 0.015 0.000 2.352 105 I HA 0.391 4.561 4.170 0.000 0.000 0.290 105 I C 0.145 176.270 176.117 0.015 0.000 1.036 105 I CA -0.190 61.118 61.300 0.013 0.000 1.336 105 I CB 0.956 38.963 38.000 0.011 0.000 1.407 105 I HN 0.553 nan 8.210 nan 0.000 0.497 106 V N 2.925 122.847 119.914 0.014 0.000 3.158 106 V HA 0.566 4.686 4.120 0.000 0.000 0.311 106 V C -0.530 175.572 176.094 0.012 0.000 1.181 106 V CA -1.266 61.042 62.300 0.014 0.000 1.054 106 V CB 1.867 33.699 31.823 0.015 0.000 1.085 106 V HN 0.549 nan 8.190 nan 0.000 0.446 107 K N 1.914 122.321 120.400 0.012 0.000 2.234 107 K HA 0.397 4.717 4.320 0.000 0.000 0.282 107 K C -0.468 176.138 176.600 0.010 0.000 1.039 107 K CA -0.379 55.914 56.287 0.010 0.000 0.928 107 K CB 0.727 33.233 32.500 0.010 0.000 1.039 107 K HN 0.990 nan 8.250 nan 0.000 0.470 108 D N 0.789 121.194 120.400 0.009 0.000 2.398 108 D HA 0.022 4.662 4.640 0.000 0.000 0.264 108 D C 0.619 176.923 176.300 0.008 0.000 1.263 108 D CA -0.365 53.640 54.000 0.008 0.000 1.037 108 D CB 0.308 41.112 40.800 0.008 0.000 1.101 108 D HN 0.190 nan 8.370 nan 0.000 0.551 109 S N -1.043 114.662 115.700 0.007 0.000 2.383 109 S HA -0.138 4.332 4.470 0.000 0.000 0.229 109 S C 0.896 175.500 174.600 0.006 0.000 1.030 109 S CA 1.295 59.499 58.200 0.006 0.000 1.002 109 S CB -0.410 62.794 63.200 0.006 0.000 0.829 109 S HN 0.466 nan 8.310 nan 0.000 0.467 110 D N 0.028 120.431 120.400 0.006 0.000 2.349 110 D HA 0.207 4.848 4.640 0.000 0.000 0.224 110 D C 1.413 177.716 176.300 0.005 0.000 1.029 110 D CA 0.715 54.718 54.000 0.005 0.000 0.879 110 D CB -0.170 40.633 40.800 0.005 0.000 0.906 110 D HN 0.478 nan 8.370 nan 0.000 0.528 111 G N 0.556 109.360 108.800 0.006 0.000 2.143 111 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 111 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 111 G C 0.205 175.109 174.900 0.006 0.000 0.981 111 G CA -0.181 44.923 45.100 0.006 0.000 0.665 111 G HN 0.192 nan 8.290 nan 0.000 0.528 112 Q N 0.118 119.922 119.800 0.006 0.000 2.235 112 Q HA 0.495 4.835 4.340 0.000 0.000 0.256 112 Q C -2.533 173.471 176.000 0.007 0.000 0.951 112 Q CA -2.284 53.523 55.803 0.006 0.000 0.890 112 Q CB 1.379 30.120 28.738 0.005 0.000 1.279 112 Q HN 0.175 nan 8.270 nan 0.000 0.444 113 P HA 0.064 nan 4.420 nan 0.000 0.267 113 P C -0.519 176.785 177.300 0.007 0.000 1.205 113 P CA 0.299 63.404 63.100 0.007 0.000 0.765 113 P CB 0.597 32.301 31.700 0.006 0.000 0.828 114 T N 1.839 116.398 114.554 0.009 0.000 2.952 114 T HA 0.652 5.002 4.350 0.000 0.000 0.305 114 T C -1.242 173.464 174.700 0.010 0.000 1.064 114 T CA -0.618 61.487 62.100 0.009 0.000 1.008 114 T CB 0.639 69.512 68.868 0.009 0.000 1.078 114 T HN 0.258 nan 8.240 nan 0.000 0.459 115 A N 3.753 126.579 122.820 0.010 0.000 2.289 115 A HA 0.712 5.032 4.320 0.000 0.000 0.298 115 A C -0.480 177.112 177.584 0.013 0.000 1.208 115 A CA -0.392 51.652 52.037 0.011 0.000 0.845 115 A CB 0.369 19.375 19.000 0.010 0.000 1.125 115 A HN 0.749 nan 8.150 nan 0.000 0.517 116 V N 2.406 122.329 119.914 0.015 0.000 2.540 116 V HA 0.579 4.699 4.120 0.000 0.000 0.302 116 V C 1.011 177.117 176.094 0.020 0.000 1.035 116 V CA -0.414 61.896 62.300 0.016 0.000 0.873 116 V CB 1.666 33.499 31.823 0.017 0.000 0.992 116 V HN 1.177 nan 8.190 nan 0.000 0.428 117 G N 2.270 111.082 108.800 0.020 0.000 2.353 117 G HA2 0.201 4.161 3.960 0.000 0.000 0.239 117 G HA3 0.201 4.161 3.960 0.000 0.000 0.239 117 G C 0.848 175.764 174.900 0.027 0.000 1.295 117 G CA -0.032 45.082 45.100 0.024 0.000 0.884 117 G HN 0.793 nan 8.290 nan 0.000 0.537 118 I N 1.774 122.364 120.570 0.033 0.000 2.264 118 I HA -0.178 3.992 4.170 0.000 0.000 0.248 118 I C 2.698 178.836 176.117 0.036 0.000 1.111 118 I CA 1.418 62.741 61.300 0.038 0.000 1.382 118 I CB -0.037 37.992 38.000 0.049 0.000 1.060 118 I HN 0.620 nan 8.210 nan 0.000 0.418 119 R N -0.075 120.445 120.500 0.033 0.000 2.152 119 R HA -0.158 4.182 4.340 0.000 0.000 0.232 119 R C 1.951 178.267 176.300 0.027 0.000 1.117 119 R CA 1.266 57.384 56.100 0.030 0.000 0.981 119 R CB -0.253 30.062 30.300 0.026 0.000 0.870 119 R HN 0.337 nan 8.270 nan 0.000 0.451 120 E N 0.550 120.765 120.200 0.025 0.000 2.208 120 E HA -0.073 4.277 4.350 0.000 0.000 0.193 120 E C 1.569 178.183 176.600 0.023 0.000 0.988 120 E CA 0.767 57.181 56.400 0.022 0.000 0.828 120 E CB 0.049 29.760 29.700 0.019 0.000 0.763 120 E HN 0.282 nan 8.360 nan 0.000 0.478 121 L N -0.517 120.721 121.223 0.026 0.000 2.492 121 L HA 0.106 4.446 4.340 0.000 0.000 0.223 121 L C 0.554 177.442 176.870 0.029 0.000 1.132 121 L CA 0.284 55.140 54.840 0.026 0.000 0.850 121 L CB 0.261 42.336 42.059 0.027 0.000 0.966 121 L HN 0.032 nan 8.230 nan 0.000 0.454 122 L N 1.518 122.760 121.223 0.033 0.000 2.529 122 L HA 0.330 4.670 4.340 0.000 0.000 0.246 122 L C -2.261 174.632 176.870 0.038 0.000 1.394 122 L CA -1.548 53.316 54.840 0.038 0.000 0.906 122 L CB 1.181 43.269 42.059 0.048 0.000 1.170 122 L HN -0.114 nan 8.230 nan 0.000 0.501 123 P HA 0.068 nan 4.420 nan 0.000 0.269 123 P C 0.354 177.676 177.300 0.036 0.000 1.215 123 P CA 0.367 63.485 63.100 0.030 0.000 0.780 123 P CB 0.829 32.543 31.700 0.024 0.000 0.898 124 S N -0.796 114.925 115.700 0.035 0.000 3.559 124 S HA -0.148 4.322 4.470 0.000 0.000 0.369 124 S C 0.936 175.572 174.600 0.060 0.000 0.987 124 S CA 0.778 59.003 58.200 0.041 0.000 1.187 124 S CB -2.025 61.198 63.200 0.039 0.000 0.914 124 S HN 1.014 nan 8.310 nan 0.000 0.480 125 G N 0.302 109.137 108.800 0.058 0.000 2.441 125 G HA2 0.340 4.300 3.960 0.000 0.000 0.243 125 G HA3 0.340 4.300 3.960 0.000 0.000 0.243 125 G C -0.334 174.633 174.900 0.112 0.000 1.281 125 G CA -0.422 44.727 45.100 0.082 0.000 0.854 125 G HN 0.490 nan 8.290 nan 0.000 0.560 126 Y N 2.942 123.262 120.300 0.034 0.000 2.544 126 Y HA 0.285 4.835 4.550 0.000 0.000 0.330 126 Y C 0.126 176.073 175.900 0.078 0.000 1.136 126 Y CA -0.243 57.886 58.100 0.048 0.000 1.417 126 Y CB 0.781 39.262 38.460 0.035 0.000 1.229 126 Y HN 0.249 nan 8.280 nan 0.000 0.532 127 V N 8.714 128.308 119.914 -0.533 0.000 2.320 127 V HA -0.018 4.102 4.120 0.000 0.000 0.265 127 V C -0.401 175.329 176.094 -0.607 0.000 1.048 127 V CA -0.834 61.226 62.300 -0.401 0.000 0.865 127 V CB -0.582 31.113 31.823 -0.214 0.000 1.043 127 V HN 0.798 nan 8.190 nan 0.000 0.474 128 W N 5.072 126.021 121.300 -0.586 0.000 2.368 128 W HA 0.345 5.005 4.660 0.000 0.000 0.316 128 W C 0.335 176.737 176.519 -0.195 0.000 1.375 128 W CA -0.531 56.601 57.345 -0.356 0.000 1.261 128 W CB 0.277 29.714 29.460 -0.038 0.000 1.298 128 W HN 0.574 nan 8.180 nan 0.000 0.539 129 E N 2.960 122.951 120.200 -0.348 0.000 2.243 129 E HA 0.593 4.943 4.350 0.000 0.000 0.260 129 E C 0.573 176.769 176.600 -0.674 0.000 0.985 129 E CA -0.210 55.940 56.400 -0.418 0.000 0.858 129 E CB 1.069 30.640 29.700 -0.214 0.000 1.210 129 E HN 0.666 nan 8.360 nan 0.000 0.411 130 G N 0.000 108.507 108.800 -0.488 0.000 5.446 130 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 130 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 130 G CA 0.000 44.810 45.100 -0.483 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925