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 3hou_1_T DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLNXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 N N 0.851 119.575 118.700 0.040 0.000 2.591 3 N HA 0.489 5.229 4.740 0.000 0.000 0.263 3 N C -0.892 174.660 175.510 0.069 0.000 1.308 3 N CA -0.264 52.815 53.050 0.049 0.000 0.837 3 N CB 2.168 40.686 38.487 0.051 0.000 1.548 3 N HN 0.163 nan 8.380 nan 0.000 0.493 4 T N 0.992 115.590 114.554 0.073 0.000 2.813 4 T HA 0.323 4.674 4.350 0.000 0.000 0.297 4 T C 1.422 176.195 174.700 0.122 0.000 1.036 4 T CA 0.078 62.236 62.100 0.097 0.000 1.044 4 T CB 0.555 69.481 68.868 0.096 0.000 0.993 4 T HN 0.335 nan 8.240 nan 0.000 0.535 5 L N -0.202 121.119 121.223 0.164 0.000 3.217 5 L HA 0.510 4.850 4.340 0.000 0.000 0.288 5 L C -0.463 176.587 176.870 0.301 0.000 1.202 5 L CA -0.053 54.906 54.840 0.199 0.000 1.027 5 L CB 0.565 42.743 42.059 0.198 0.000 1.427 5 L HN 0.541 nan 8.230 nan 0.000 0.600 6 F N -0.038 119.970 119.950 0.096 0.000 2.704 6 F HA 0.487 5.015 4.527 0.000 0.000 0.312 6 F C -2.166 173.706 175.800 0.121 0.000 1.108 6 F CA -0.771 57.300 58.000 0.118 0.000 1.005 6 F CB 1.576 40.642 39.000 0.110 0.000 1.277 6 F HN -0.240 nan 8.300 nan 0.000 0.445 7 D N 3.704 123.816 120.400 -0.479 0.000 2.837 7 D HA 0.444 5.084 4.640 0.000 0.000 0.220 7 D C -2.215 173.825 176.300 -0.432 0.000 1.236 7 D CA 0.165 54.040 54.000 -0.208 0.000 0.838 7 D CB 2.576 43.334 40.800 -0.071 0.000 1.647 7 D HN 0.700 nan 8.370 nan 0.000 0.486 8 D N 1.568 121.928 120.400 -0.067 0.000 2.997 8 D HA 0.238 4.878 4.640 0.000 0.000 0.276 8 D C -1.416 174.933 176.300 0.081 0.000 1.141 8 D CA -0.371 53.557 54.000 -0.119 0.000 0.727 8 D CB 0.901 41.493 40.800 -0.347 0.000 1.306 8 D HN 0.350 nan 8.370 nan 0.000 0.439 9 I N 2.025 122.541 120.570 -0.090 0.000 2.404 9 I HA 0.494 4.664 4.170 0.000 0.000 0.293 9 I C -0.356 175.713 176.117 -0.080 0.000 0.992 9 I CA -0.644 60.696 61.300 0.067 0.000 1.149 9 I CB 1.071 39.089 38.000 0.030 0.000 1.315 9 I HN 0.149 nan 8.210 nan 0.000 0.446 10 F N 2.790 122.790 119.950 0.083 0.000 2.639 10 F HA 0.568 5.095 4.527 0.000 0.000 0.339 10 F C 0.015 175.850 175.800 0.058 0.000 1.071 10 F CA -0.894 57.151 58.000 0.074 0.000 0.994 10 F CB 1.178 40.228 39.000 0.084 0.000 1.341 10 F HN 0.310 nan 8.300 nan 0.000 0.498 11 Q N 0.808 120.760 119.800 0.254 0.000 2.290 11 Q HA 0.503 4.843 4.340 0.000 0.000 0.269 11 Q C -1.613 174.463 176.000 0.127 0.000 1.016 11 Q CA -0.707 55.186 55.803 0.150 0.000 0.754 11 Q CB 1.898 30.693 28.738 0.094 0.000 1.247 11 Q HN 0.542 nan 8.270 nan 0.000 0.451 12 V N 3.575 123.547 119.914 0.098 0.000 2.484 12 V HA -0.108 4.012 4.120 0.000 0.000 0.276 12 V C 1.418 177.543 176.094 0.050 0.000 0.976 12 V CA 1.025 63.363 62.300 0.063 0.000 1.141 12 V CB 0.067 31.913 31.823 0.039 0.000 0.975 12 V HN 0.920 nan 8.190 nan 0.000 0.466 13 S N 3.331 119.061 115.700 0.051 0.000 2.353 13 S HA -0.114 4.356 4.470 0.000 0.000 0.222 13 S C 0.771 175.387 174.600 0.028 0.000 1.035 13 S CA 1.730 59.954 58.200 0.041 0.000 1.025 13 S CB 0.096 63.320 63.200 0.041 0.000 0.902 13 S HN 0.931 nan 8.310 nan 0.000 0.440 14 E N -0.982 119.232 120.200 0.023 0.000 2.388 14 E HA 0.435 4.785 4.350 0.000 0.000 0.280 14 E C -2.060 174.547 176.600 0.011 0.000 1.019 14 E CA -0.645 55.764 56.400 0.015 0.000 0.806 14 E CB 1.816 31.524 29.700 0.014 0.000 1.246 14 E HN 0.099 nan 8.360 nan 0.000 0.443 15 V N 2.515 122.433 119.914 0.007 0.000 2.459 15 V HA 0.409 4.529 4.120 0.000 0.000 0.295 15 V C -0.732 175.370 176.094 0.012 0.000 1.029 15 V CA -0.517 61.787 62.300 0.005 0.000 0.874 15 V CB 1.605 33.423 31.823 -0.008 0.000 0.985 15 V HN 0.661 nan 8.190 nan 0.000 0.438 16 D N 6.082 126.496 120.400 0.023 0.000 2.757 16 D HA 0.518 5.158 4.640 0.000 0.000 0.249 16 D C -2.803 173.525 176.300 0.048 0.000 1.168 16 D CA -1.786 52.230 54.000 0.027 0.000 0.870 16 D CB 3.168 43.980 40.800 0.021 0.000 1.411 16 D HN 0.321 nan 8.370 nan 0.000 0.525 17 P HA 0.310 nan 4.420 nan 0.000 0.201 17 P C 0.104 177.423 177.300 0.031 0.000 1.882 17 P CA -0.496 62.649 63.100 0.076 0.000 1.129 17 P CB 0.674 32.413 31.700 0.066 0.000 1.794 18 G N 3.330 112.119 108.800 -0.018 0.000 2.778 18 G HA2 0.028 3.988 3.960 0.000 0.000 0.287 18 G HA3 0.028 3.988 3.960 0.000 0.000 0.287 18 G C 0.630 175.372 174.900 -0.264 0.000 0.747 18 G CA -0.310 44.718 45.100 -0.119 0.000 1.961 18 G HN 0.302 nan 8.290 nan 0.000 0.539 19 R N 0.155 120.569 120.500 -0.143 0.000 3.532 19 R HA -0.167 4.173 4.340 0.000 0.000 0.284 19 R C -1.034 175.231 176.300 -0.058 0.000 1.140 19 R CA 0.810 56.826 56.100 -0.140 0.000 0.768 19 R CB -2.555 27.609 30.300 -0.227 0.000 1.252 19 R HN 0.775 nan 8.270 nan 0.000 0.454 20 Y N -0.049 120.257 120.300 0.009 0.000 2.609 20 Y HA 0.158 4.708 4.550 0.000 0.000 0.350 20 Y C 1.024 176.932 175.900 0.013 0.000 1.050 20 Y CA -1.072 57.035 58.100 0.012 0.000 1.290 20 Y CB 0.999 39.470 38.460 0.017 0.000 1.094 20 Y HN -0.077 nan 8.280 nan 0.000 0.583 21 N N 1.390 120.193 118.700 0.172 0.000 2.322 21 N HA -0.188 4.552 4.740 0.000 0.000 0.189 21 N C 0.749 176.293 175.510 0.056 0.000 1.012 21 N CA 1.519 54.621 53.050 0.087 0.000 0.880 21 N CB 0.087 38.612 38.487 0.063 0.000 0.967 21 N HN 0.561 nan 8.380 nan 0.000 0.439 22 K N -0.821 119.601 120.400 0.038 0.000 2.477 22 K HA 0.282 4.602 4.320 0.000 0.000 0.208 22 K C -0.670 175.938 176.600 0.014 0.000 1.117 22 K CA 0.029 56.324 56.287 0.014 0.000 1.039 22 K CB 1.826 34.320 32.500 -0.011 0.000 0.937 22 K HN -0.131 nan 8.250 nan 0.000 0.570 23 V N 1.099 121.026 119.914 0.021 0.000 2.760 23 V HA 0.311 4.431 4.120 0.000 0.000 0.309 23 V C -0.929 175.233 176.094 0.114 0.000 1.077 23 V CA -0.846 61.474 62.300 0.034 0.000 0.910 23 V CB 2.179 33.956 31.823 -0.076 0.000 1.008 23 V HN 0.148 nan 8.190 nan 0.000 0.424 24 C N 3.769 123.128 119.300 0.099 0.000 2.634 24 C HA 0.653 5.113 4.460 0.000 0.000 0.313 24 C C 0.087 175.129 174.990 0.086 0.000 1.198 24 C CA -0.905 58.171 59.018 0.097 0.000 1.605 24 C CB 1.877 29.649 27.740 0.053 0.000 2.196 24 C HN 0.961 nan 8.230 nan 0.000 0.486 25 R N 2.434 122.984 120.500 0.084 0.000 2.229 25 R HA 0.737 5.077 4.340 0.000 0.000 0.328 25 R C -1.195 175.126 176.300 0.035 0.000 1.009 25 R CA -0.181 55.959 56.100 0.066 0.000 0.864 25 R CB 0.400 30.745 30.300 0.074 0.000 1.085 25 R HN 0.759 nan 8.270 nan 0.000 0.453 26 I N 3.107 123.688 120.570 0.017 0.000 2.562 26 I HA 0.321 4.491 4.170 0.000 0.000 0.301 26 I C -0.510 175.600 176.117 -0.013 0.000 1.003 26 I CA -0.721 60.579 61.300 -0.001 0.000 1.127 26 I CB 2.179 40.170 38.000 -0.015 0.000 1.304 26 I HN 0.658 nan 8.210 nan 0.000 0.446 27 E N 4.167 124.365 120.200 -0.004 0.000 2.278 27 E HA 0.724 5.074 4.350 0.000 0.000 0.272 27 E C -1.459 175.156 176.600 0.026 0.000 0.890 27 E CA -0.592 55.806 56.400 -0.003 0.000 0.770 27 E CB 2.374 32.079 29.700 0.008 0.000 1.212 27 E HN 0.637 nan 8.360 nan 0.000 0.415 28 A N 1.663 124.510 122.820 0.045 0.000 2.556 28 A HA 0.901 5.221 4.320 0.000 0.000 0.294 28 A C -1.289 176.447 177.584 0.253 0.000 1.091 28 A CA -0.512 51.603 52.037 0.131 0.000 0.704 28 A CB 1.605 20.699 19.000 0.157 0.000 1.300 28 A HN 0.590 nan 8.150 nan 0.000 0.406 29 A N 0.190 123.158 122.820 0.246 0.000 2.294 29 A HA 0.768 5.088 4.320 0.000 0.000 0.330 29 A C 0.449 178.142 177.584 0.181 0.000 1.133 29 A CA 0.071 52.248 52.037 0.233 0.000 0.836 29 A CB 0.820 19.888 19.000 0.113 0.000 1.190 29 A HN 1.777 nan 8.150 nan 0.000 0.492 30 S N -0.081 115.618 115.700 -0.001 0.000 2.548 30 S HA 0.312 4.782 4.470 0.000 0.000 0.277 30 S C 0.409 174.897 174.600 -0.187 0.000 1.315 30 S CA -0.130 57.859 58.200 -0.351 0.000 1.050 30 S CB 0.080 63.057 63.200 -0.372 0.000 0.918 30 S HN 0.631 nan 8.310 nan 0.000 0.497 31 T N 5.468 119.895 114.554 -0.211 0.000 3.607 31 T HA 0.312 4.662 4.350 0.000 0.000 0.225 31 T C 0.292 174.910 174.700 -0.135 0.000 0.904 31 T CA -0.238 61.790 62.100 -0.119 0.000 0.962 31 T CB -0.496 68.322 68.868 -0.083 0.000 1.221 31 T HN 0.740 nan 8.240 nan 0.000 0.641 32 T N -0.309 114.157 114.554 -0.147 0.000 3.003 32 T HA 0.111 4.461 4.350 0.000 0.000 0.111 32 T C -0.676 173.954 174.700 -0.117 0.000 0.684 32 T CA -0.769 61.243 62.100 -0.147 0.000 0.740 32 T CB 0.107 68.852 68.868 -0.206 0.000 1.818 32 T HN 0.073 nan 8.240 nan 0.000 0.285 33 Q N 2.708 122.431 119.800 -0.129 0.000 2.300 33 Q HA 0.191 4.531 4.340 0.000 0.000 0.280 33 Q C -0.265 175.732 176.000 -0.005 0.000 1.033 33 Q CA 0.492 56.263 55.803 -0.055 0.000 0.903 33 Q CB 0.207 28.947 28.738 0.003 0.000 1.195 33 Q HN 0.367 nan 8.270 nan 0.000 0.386 34 D N 3.128 123.533 120.400 0.009 0.000 2.538 34 D HA -0.006 4.635 4.640 0.000 0.000 0.234 34 D C 0.185 176.513 176.300 0.048 0.000 1.191 34 D CA 0.319 54.332 54.000 0.022 0.000 0.828 34 D CB 0.550 41.357 40.800 0.011 0.000 0.981 34 D HN 0.607 nan 8.370 nan 0.000 0.490 35 Q N -0.598 119.249 119.800 0.078 0.000 2.422 35 Q HA 0.097 4.437 4.340 0.000 0.000 0.255 35 Q C 0.957 177.028 176.000 0.119 0.000 0.864 35 Q CA 0.006 55.866 55.803 0.095 0.000 0.968 35 Q CB 0.694 29.508 28.738 0.126 0.000 1.130 35 Q HN 0.098 nan 8.270 nan 0.000 0.556 36 C N 3.867 123.270 119.300 0.172 0.000 2.663 36 C HA 0.157 4.617 4.460 0.000 0.000 0.379 36 C C 0.163 175.307 174.990 0.257 0.000 1.255 36 C CA -0.070 59.093 59.018 0.242 0.000 1.503 36 C CB -1.475 26.453 27.740 0.313 0.000 2.187 36 C HN 0.169 nan 8.230 nan 0.000 0.580 37 K N 3.501 124.010 120.400 0.182 0.000 2.106 37 K HA 0.795 5.116 4.320 0.000 0.000 0.246 37 K C -0.896 175.772 176.600 0.114 0.000 0.987 37 K CA -0.762 55.613 56.287 0.147 0.000 0.904 37 K CB 1.474 34.003 32.500 0.048 0.000 1.071 37 K HN 0.445 nan 8.250 nan 0.000 0.453 38 L N 0.117 121.361 121.223 0.035 0.000 2.513 38 L HA 0.380 4.720 4.340 0.000 0.000 0.261 38 L C -1.661 175.143 176.870 -0.110 0.000 0.945 38 L CA 0.052 54.814 54.840 -0.129 0.000 0.848 38 L CB 2.412 44.226 42.059 -0.408 0.000 1.334 38 L HN 0.607 nan 8.230 nan 0.000 0.407 39 T N 5.226 119.705 114.554 -0.125 0.000 2.879 39 T HA 0.778 5.128 4.350 0.000 0.000 0.290 39 T C -1.490 173.170 174.700 -0.068 0.000 0.993 39 T CA -0.311 61.747 62.100 -0.070 0.000 0.975 39 T CB 1.447 70.291 68.868 -0.040 0.000 0.981 39 T HN 0.590 nan 8.240 nan 0.000 0.439 40 L N 2.541 123.741 121.223 -0.039 0.000 2.482 40 L HA 0.519 4.860 4.340 0.000 0.000 0.263 40 L C -1.591 175.299 176.870 0.034 0.000 0.957 40 L CA -0.435 54.402 54.840 -0.005 0.000 0.836 40 L CB 2.085 44.109 42.059 -0.058 0.000 1.324 40 L HN 0.504 nan 8.230 nan 0.000 0.406 41 D N 4.725 125.177 120.400 0.087 0.000 2.264 41 D HA 0.531 5.171 4.640 0.000 0.000 0.250 41 D C -0.698 175.672 176.300 0.115 0.000 1.113 41 D CA 0.337 54.399 54.000 0.104 0.000 0.871 41 D CB 1.905 42.778 40.800 0.122 0.000 1.167 41 D HN 0.340 nan 8.370 nan 0.000 0.447 42 I N 2.004 122.639 120.570 0.107 0.000 2.647 42 I HA 0.073 4.243 4.170 0.000 0.000 0.295 42 I C 0.258 176.511 176.117 0.226 0.000 1.078 42 I CA -0.769 60.629 61.300 0.163 0.000 1.048 42 I CB 1.980 40.022 38.000 0.069 0.000 1.239 42 I HN 0.115 nan 8.210 nan 0.000 0.421 43 N N 4.966 123.890 118.700 0.373 0.000 2.466 43 N HA 0.063 4.803 4.740 0.000 0.000 0.263 43 N C 0.335 175.976 175.510 0.220 0.000 1.178 43 N CA 0.131 53.309 53.050 0.213 0.000 0.983 43 N CB 0.841 39.400 38.487 0.120 0.000 1.331 43 N HN 0.426 nan 8.380 nan 0.000 0.500 44 V N 2.617 122.604 119.914 0.122 0.000 3.593 44 V HA -0.037 4.083 4.120 0.000 0.000 0.275 44 V C 1.756 177.872 176.094 0.036 0.000 1.237 44 V CA 0.776 63.106 62.300 0.051 0.000 1.194 44 V CB -0.887 30.941 31.823 0.008 0.000 0.949 44 V HN 0.647 nan 8.190 nan 0.000 0.467 45 E N 0.022 120.256 120.200 0.057 0.000 2.290 45 E HA 0.143 4.493 4.350 0.000 0.000 0.199 45 E C 1.608 178.237 176.600 0.049 0.000 0.912 45 E CA 0.055 56.477 56.400 0.036 0.000 0.924 45 E CB 0.322 30.035 29.700 0.022 0.000 0.901 45 E HN 0.572 nan 8.360 nan 0.000 0.487 46 L N 0.784 122.044 121.223 0.063 0.000 2.653 46 L HA 0.293 4.633 4.340 0.000 0.000 0.231 46 L C -0.438 176.549 176.870 0.196 0.000 1.153 46 L CA -0.150 54.724 54.840 0.055 0.000 0.933 46 L CB 0.497 42.525 42.059 -0.052 0.000 1.175 46 L HN 0.093 nan 8.230 nan 0.000 0.473 47 F N 0.734 120.729 119.950 0.075 0.000 3.818 47 F HA 0.341 4.868 4.527 0.000 0.000 0.399 47 F C -3.030 172.859 175.800 0.149 0.000 0.970 47 F CA -1.783 56.312 58.000 0.158 0.000 1.634 47 F CB 0.519 39.742 39.000 0.371 0.000 2.295 47 F HN -0.188 nan 8.300 nan 0.000 0.852 48 P HA 0.452 nan 4.420 nan 0.000 0.269 48 P C -1.191 175.740 177.300 -0.614 0.000 1.215 48 P CA -0.122 62.779 63.100 -0.331 0.000 0.780 48 P CB 1.350 32.956 31.700 -0.157 0.000 0.898 49 V N 1.446 121.139 119.914 -0.369 0.000 2.624 49 V HA 0.556 4.676 4.120 0.000 0.000 0.294 49 V C -0.325 175.686 176.094 -0.138 0.000 1.077 49 V CA -0.719 61.396 62.300 -0.310 0.000 0.905 49 V CB 1.635 33.276 31.823 -0.302 0.000 1.025 49 V HN 0.660 nan 8.190 nan 0.000 0.440 50 A N 3.596 126.360 122.820 -0.093 0.000 2.312 50 A HA 0.939 5.259 4.320 0.000 0.000 0.326 50 A C 0.553 178.124 177.584 -0.021 0.000 1.172 50 A CA 0.017 52.028 52.037 -0.044 0.000 0.821 50 A CB 1.270 20.251 19.000 -0.032 0.000 1.166 50 A HN 1.675 nan 8.150 nan 0.000 0.493 51 A N 1.859 124.674 122.820 -0.008 0.000 2.587 51 A HA 0.407 4.727 4.320 0.000 0.000 0.233 51 A C 0.413 178.006 177.584 0.015 0.000 1.049 51 A CA 0.652 52.693 52.037 0.007 0.000 0.754 51 A CB -0.227 18.778 19.000 0.009 0.000 0.977 51 A HN 1.305 nan 8.150 nan 0.000 0.509 52 Q N 0.652 120.468 119.800 0.027 0.000 2.323 52 Q HA -0.097 4.243 4.340 0.000 0.000 0.301 52 Q C -1.186 174.838 176.000 0.040 0.000 1.319 52 Q CA 0.985 56.808 55.803 0.033 0.000 0.688 52 Q CB -1.444 27.308 28.738 0.025 0.000 1.005 52 Q HN 0.917 nan 8.270 nan 0.000 0.342 53 D N 0.028 120.461 120.400 0.056 0.000 2.661 53 D HA 0.288 4.928 4.640 0.000 0.000 0.228 53 D C -0.263 176.096 176.300 0.097 0.000 1.183 53 D CA -0.258 53.784 54.000 0.069 0.000 0.844 53 D CB 1.511 42.352 40.800 0.068 0.000 1.555 53 D HN 0.182 nan 8.370 nan 0.000 0.453 54 S N 1.280 117.039 115.700 0.098 0.000 2.473 54 S HA 0.533 5.003 4.470 0.000 0.000 0.312 54 S C -0.182 174.504 174.600 0.144 0.000 1.087 54 S CA -0.670 57.596 58.200 0.111 0.000 1.077 54 S CB -0.139 63.108 63.200 0.077 0.000 1.065 54 S HN 0.274 nan 8.310 nan 0.000 0.510 55 L N 3.127 124.464 121.223 0.190 0.000 2.317 55 L HA 0.476 4.816 4.340 0.000 0.000 0.281 55 L C 0.154 177.176 176.870 0.254 0.000 1.024 55 L CA -0.525 54.442 54.840 0.211 0.000 0.810 55 L CB 1.986 44.166 42.059 0.203 0.000 1.240 55 L HN 0.510 nan 8.230 nan 0.000 0.427 56 T N 2.646 117.334 114.554 0.224 0.000 2.738 56 T HA 0.407 4.757 4.350 0.000 0.000 0.298 56 T C 0.057 174.939 174.700 0.302 0.000 0.962 56 T CA -0.365 61.892 62.100 0.262 0.000 0.972 56 T CB 0.949 69.939 68.868 0.203 0.000 0.928 56 T HN 0.157 nan 8.240 nan 0.000 0.474 57 V N 4.058 124.190 119.914 0.363 0.000 2.716 57 V HA 0.716 4.836 4.120 0.000 0.000 0.304 57 V C 0.541 176.830 176.094 0.326 0.000 1.053 57 V CA -0.423 62.044 62.300 0.279 0.000 0.984 57 V CB 1.873 33.864 31.823 0.281 0.000 1.021 57 V HN 1.003 nan 8.190 nan 0.000 0.467 58 T N 2.399 117.055 114.554 0.170 0.000 2.645 58 T HA 0.695 5.045 4.350 0.000 0.000 0.300 58 T C -0.229 174.524 174.700 0.087 0.000 1.210 58 T CA -0.343 61.866 62.100 0.181 0.000 1.034 58 T CB 1.783 70.672 68.868 0.034 0.000 1.537 58 T HN 0.411 nan 8.240 nan 0.000 0.492 59 I N -0.436 120.192 120.570 0.097 0.000 2.043 59 I HA 0.613 4.783 4.170 0.000 0.000 0.201 59 I C -0.719 175.457 176.117 0.099 0.000 0.366 59 I CA -0.504 60.830 61.300 0.056 0.000 3.260 59 I CB 0.224 38.265 38.000 0.070 0.000 1.508 59 I HN 1.000 nan 8.210 nan 0.000 0.536 60 A N 1.120 124.026 122.820 0.142 0.000 2.435 60 A HA -0.086 4.234 4.320 0.000 0.000 0.686 60 A C 0.056 177.773 177.584 0.222 0.000 0.138 60 A CA 0.261 52.388 52.037 0.150 0.000 0.024 60 A CB -1.307 17.749 19.000 0.093 0.000 3.974 60 A HN 0.921 nan 8.150 nan 0.000 0.548 61 S N 0.705 116.531 115.700 0.209 0.000 2.979 61 S HA 0.672 5.142 4.470 0.000 0.000 0.210 61 S C 0.053 174.769 174.600 0.193 0.000 1.364 61 S CA 0.637 59.011 58.200 0.289 0.000 1.208 61 S CB -0.077 63.267 63.200 0.239 0.000 1.167 61 S HN 2.509 nan 8.310 nan 0.000 0.519 62 S N 0.766 116.470 115.700 0.007 0.000 2.614 62 S HA 0.368 4.838 4.470 0.000 0.000 0.271 62 S C -1.584 172.722 174.600 -0.489 0.000 1.053 62 S CA -0.796 57.255 58.200 -0.248 0.000 0.969 62 S CB -0.414 62.741 63.200 -0.076 0.000 1.218 62 S HN 0.510 nan 8.310 nan 0.000 0.470 63 L N 2.010 123.006 121.223 -0.378 0.000 3.443 63 L HA 0.415 4.755 4.340 0.000 0.000 0.339 63 L C -0.474 176.304 176.870 -0.153 0.000 1.326 63 L CA -0.502 54.157 54.840 -0.302 0.000 0.920 63 L CB 0.304 42.121 42.059 -0.404 0.000 1.364 63 L HN 0.534 nan 8.230 nan 0.000 0.612 77 R N -1.041 119.529 120.500 0.117 0.000 3.718 77 R HA 0.486 4.826 4.340 0.000 0.000 0.260 77 R C -1.214 175.161 176.300 0.124 0.000 0.880 77 R CA -0.024 56.137 56.100 0.101 0.000 0.753 77 R CB -0.281 30.060 30.300 0.069 0.000 1.737 77 R HN 1.019 nan 8.270 nan 0.000 0.442 78 S N 0.415 116.178 115.700 0.105 0.000 2.575 78 S HA 0.013 4.483 4.470 0.000 0.000 0.295 78 S C -0.603 174.102 174.600 0.175 0.000 1.267 78 S CA 0.086 58.367 58.200 0.135 0.000 1.074 78 S CB 0.023 63.279 63.200 0.093 0.000 0.829 78 S HN 0.361 nan 8.310 nan 0.000 0.497 79 W N 6.004 127.316 121.300 0.019 0.000 2.170 79 W HA 0.378 5.038 4.660 0.000 0.000 0.336 79 W C 0.429 176.952 176.519 0.006 0.000 1.283 79 W CA -0.492 56.859 57.345 0.010 0.000 1.224 79 W CB 0.462 29.929 29.460 0.012 0.000 1.132 79 W HN 0.616 nan 8.180 nan 0.000 0.571 80 R N 5.265 125.304 120.500 -0.768 0.000 2.778 80 R HA 0.415 4.755 4.340 0.000 0.000 0.277 80 R C -2.009 173.415 176.300 -1.460 0.000 0.977 80 R CA -1.710 53.937 56.100 -0.755 0.000 0.950 80 R CB 1.438 31.473 30.300 -0.441 0.000 1.165 80 R HN 0.273 nan 8.270 nan 0.000 0.474 81 P HA 0.039 nan 4.420 nan 0.000 0.317 81 P C -1.824 175.207 177.300 -0.449 0.000 1.316 81 P CA -0.550 62.187 63.100 -0.605 0.000 0.744 81 P CB -0.191 31.405 31.700 -0.173 0.000 1.521 82 P HA -0.215 nan 4.420 nan 0.000 0.197 82 P C 0.953 178.165 177.300 -0.146 0.000 1.076 82 P CA 1.131 64.148 63.100 -0.138 0.000 0.876 82 P CB -0.312 31.354 31.700 -0.057 0.000 0.705 83 Q N -1.780 117.962 119.800 -0.098 0.000 2.152 83 Q HA -0.294 4.046 4.340 0.000 0.000 0.151 83 Q C 1.234 177.187 176.000 -0.078 0.000 0.711 83 Q CA 1.341 57.093 55.803 -0.084 0.000 1.423 83 Q CB -2.092 26.584 28.738 -0.103 0.000 1.466 83 Q HN 0.355 nan 8.270 nan 0.000 0.901 84 A N 0.308 123.073 122.820 -0.092 0.000 2.258 84 A HA 0.304 4.624 4.320 0.000 0.000 0.206 84 A C 1.738 179.290 177.584 -0.053 0.000 1.222 84 A CA 1.203 53.193 52.037 -0.078 0.000 0.822 84 A CB -0.811 18.133 19.000 -0.093 0.000 0.804 84 A HN 0.732 nan 8.150 nan 0.000 0.483 85 G N -0.268 108.505 108.800 -0.046 0.000 2.596 85 G HA2 -0.247 3.713 3.960 0.000 0.000 0.223 85 G HA3 -0.247 3.713 3.960 0.000 0.000 0.223 85 G C 0.433 175.316 174.900 -0.029 0.000 1.120 85 G CA 1.297 46.378 45.100 -0.032 0.000 0.752 85 G HN 0.492 nan 8.290 nan 0.000 0.596 86 D N -1.024 119.356 120.400 -0.034 0.000 2.363 86 D HA 0.518 5.158 4.640 0.000 0.000 0.258 86 D C 0.082 176.359 176.300 -0.038 0.000 1.259 86 D CA -0.388 53.593 54.000 -0.031 0.000 0.921 86 D CB 0.568 41.352 40.800 -0.026 0.000 1.201 86 D HN 0.147 nan 8.370 nan 0.000 0.524 87 R N 0.427 120.902 120.500 -0.041 0.000 2.810 87 R HA 0.519 4.860 4.340 0.000 0.000 0.266 87 R C -0.213 176.061 176.300 -0.044 0.000 1.061 87 R CA -0.802 55.269 56.100 -0.048 0.000 0.943 87 R CB 1.393 31.654 30.300 -0.065 0.000 1.237 87 R HN 0.164 nan 8.270 nan 0.000 0.459 88 S N 0.677 116.348 115.700 -0.049 0.000 2.587 88 S HA 0.268 4.738 4.470 0.000 0.000 0.260 88 S C -0.388 174.183 174.600 -0.048 0.000 1.353 88 S CA -0.065 58.107 58.200 -0.046 0.000 0.995 88 S CB 0.108 63.276 63.200 -0.054 0.000 0.912 88 S HN 0.391 nan 8.310 nan 0.000 0.568 89 L N -1.840 119.359 121.223 -0.040 0.000 2.572 89 L HA 0.503 4.844 4.340 0.000 0.000 0.249 89 L C 0.299 177.164 176.870 -0.009 0.000 1.114 89 L CA -0.678 54.143 54.840 -0.031 0.000 0.933 89 L CB -0.106 41.942 42.059 -0.018 0.000 1.131 89 L HN 0.575 nan 8.230 nan 0.000 0.507 90 A N 0.197 123.001 122.820 -0.027 0.000 2.276 90 A HA -0.092 4.228 4.320 0.000 0.000 0.205 90 A C 1.597 179.247 177.584 0.109 0.000 1.234 90 A CA 1.080 53.130 52.037 0.022 0.000 0.797 90 A CB -0.521 18.455 19.000 -0.041 0.000 0.769 90 A HN 0.868 nan 8.150 nan 0.000 0.491 91 D N -0.017 120.429 120.400 0.077 0.000 2.368 91 D HA -0.111 4.530 4.640 0.000 0.000 0.250 91 D C -0.332 176.080 176.300 0.187 0.000 1.142 91 D CA 0.304 54.376 54.000 0.121 0.000 0.925 91 D CB -0.498 40.333 40.800 0.052 0.000 0.896 91 D HN 0.262 nan 8.370 nan 0.000 0.525 92 D N 0.010 120.532 120.400 0.203 0.000 2.413 92 D HA -0.044 4.596 4.640 0.000 0.000 0.262 92 D C -0.367 175.801 176.300 -0.220 0.000 1.254 92 D CA 0.495 54.480 54.000 -0.023 0.000 0.942 92 D CB -0.368 40.341 40.800 -0.153 0.000 0.937 92 D HN 0.397 nan 8.370 nan 0.000 0.508 93 Y N -0.800 119.481 120.300 -0.031 0.000 2.857 93 Y HA 0.295 4.845 4.550 0.000 0.000 0.318 93 Y C 0.917 176.774 175.900 -0.073 0.000 1.313 93 Y CA -1.340 56.730 58.100 -0.051 0.000 1.117 93 Y CB 0.910 39.339 38.460 -0.051 0.000 1.344 93 Y HN -0.262 nan 8.280 nan 0.000 0.525 94 D N -0.313 120.118 120.400 0.051 0.000 2.571 94 D HA 0.109 4.749 4.640 0.000 0.000 0.239 94 D C -1.266 174.935 176.300 -0.165 0.000 1.267 94 D CA 0.412 54.362 54.000 -0.084 0.000 0.823 94 D CB 0.879 41.592 40.800 -0.145 0.000 1.056 94 D HN 0.518 nan 8.370 nan 0.000 0.494 95 Y N 0.498 120.650 120.300 -0.247 0.000 2.146 95 Y HA 0.170 4.720 4.550 0.000 0.000 0.312 95 Y C -2.236 173.550 175.900 -0.189 0.000 1.256 95 Y CA -0.734 57.217 58.100 -0.249 0.000 1.468 95 Y CB 0.645 38.833 38.460 -0.454 0.000 1.309 95 Y HN -0.281 nan 8.280 nan 0.000 0.377 96 V N 7.534 127.535 119.914 0.144 0.000 2.443 96 V HA 0.501 4.621 4.120 0.000 0.000 0.293 96 V C -0.153 175.966 176.094 0.042 0.000 1.021 96 V CA -0.363 61.977 62.300 0.067 0.000 0.848 96 V CB 1.659 33.495 31.823 0.022 0.000 0.998 96 V HN 0.808 nan 8.190 nan 0.000 0.424 97 M N 3.563 123.132 119.600 -0.052 0.000 2.792 97 M HA 0.652 5.132 4.480 0.000 0.000 0.294 97 M C -1.393 174.791 176.300 -0.194 0.000 1.215 97 M CA -0.872 54.313 55.300 -0.192 0.000 0.883 97 M CB 2.231 34.518 32.600 -0.522 0.000 1.620 97 M HN 0.642 nan 8.290 nan 0.000 0.511 98 Y N -0.503 119.599 120.300 -0.330 0.000 2.479 98 Y HA 0.681 5.231 4.550 0.000 0.000 0.338 98 Y C -0.724 175.270 175.900 0.158 0.000 1.055 98 Y CA -0.643 57.306 58.100 -0.250 0.000 1.023 98 Y CB 1.780 40.029 38.460 -0.352 0.000 1.287 98 Y HN 0.698 nan 8.280 nan 0.000 0.447 99 G N 1.800 110.636 108.800 0.061 0.000 2.650 99 G HA2 0.573 4.533 3.960 0.000 0.000 0.310 99 G HA3 0.573 4.533 3.960 0.000 0.000 0.310 99 G C -1.586 173.276 174.900 -0.063 0.000 1.270 99 G CA -0.775 44.439 45.100 0.189 0.000 0.810 99 G HN 0.543 nan 8.290 nan 0.000 0.493 100 T N -0.072 114.493 114.554 0.018 0.000 2.906 100 T HA 0.696 5.046 4.350 0.000 0.000 0.295 100 T C -0.239 174.495 174.700 0.057 0.000 1.061 100 T CA 0.148 62.273 62.100 0.043 0.000 1.000 100 T CB 1.736 70.581 68.868 -0.039 0.000 1.103 100 T HN 1.167 nan 8.240 nan 0.000 0.486 101 A N 1.482 124.227 122.820 -0.125 0.000 2.289 101 A HA 0.605 4.925 4.320 0.000 0.000 0.298 101 A C 0.245 177.789 177.584 -0.066 0.000 1.208 101 A CA -0.568 51.156 52.037 -0.523 0.000 0.845 101 A CB -0.081 18.530 19.000 -0.649 0.000 1.125 101 A HN 1.056 nan 8.150 nan 0.000 0.517 102 Y N 1.373 121.581 120.300 -0.154 0.000 2.559 102 Y HA 0.477 5.027 4.550 0.000 0.000 0.279 102 Y C 0.716 176.621 175.900 0.009 0.000 1.117 102 Y CA -0.002 58.052 58.100 -0.077 0.000 1.263 102 Y CB 0.276 38.672 38.460 -0.106 0.000 1.230 102 Y HN 0.434 nan 8.280 nan 0.000 0.528 103 K N 0.347 120.637 120.400 -0.183 0.000 2.422 103 K HA 0.377 4.697 4.320 0.000 0.000 0.251 103 K C -2.171 174.604 176.600 0.292 0.000 0.933 103 K CA -0.966 55.354 56.287 0.054 0.000 0.798 103 K CB 1.507 33.928 32.500 -0.131 0.000 1.238 103 K HN 0.015 nan 8.250 nan 0.000 0.428 104 F N 2.590 122.509 119.950 -0.051 0.000 2.371 104 F HA 0.260 4.787 4.527 0.000 0.000 0.343 104 F C 0.395 176.191 175.800 -0.007 0.000 1.150 104 F CA -0.740 57.230 58.000 -0.050 0.000 1.220 104 F CB 0.869 39.828 39.000 -0.068 0.000 1.475 104 F HN 0.521 nan 8.300 nan 0.000 0.521 105 E N 1.374 121.650 120.200 0.127 0.000 2.390 105 E HA 0.088 4.438 4.350 0.000 0.000 0.261 105 E C -0.311 176.310 176.600 0.036 0.000 1.076 105 E CA -0.060 56.404 56.400 0.106 0.000 0.905 105 E CB 0.709 30.528 29.700 0.198 0.000 0.984 105 E HN 0.438 nan 8.360 nan 0.000 0.427 106 E N 3.028 123.251 120.200 0.037 0.000 2.267 106 E HA 0.126 4.476 4.350 0.000 0.000 0.241 106 E C -0.490 176.117 176.600 0.011 0.000 0.950 106 E CA -0.314 56.097 56.400 0.018 0.000 0.776 106 E CB 1.017 30.733 29.700 0.026 0.000 1.207 106 E HN 0.320 nan 8.360 nan 0.000 0.436 107 V N 2.934 122.845 119.914 -0.004 0.000 3.199 107 V HA -0.150 3.970 4.120 0.000 0.000 0.327 107 V C 0.559 176.654 176.094 0.003 0.000 1.237 107 V CA 0.559 62.858 62.300 -0.002 0.000 1.415 107 V CB -2.627 29.185 31.823 -0.018 0.000 1.084 107 V HN 0.826 nan 8.190 nan 0.000 0.416 108 S N -0.610 115.095 115.700 0.008 0.000 3.457 108 S HA -0.330 4.140 4.470 0.000 0.000 0.661 108 S C 0.703 175.308 174.600 0.010 0.000 2.434 108 S CA 1.060 59.266 58.200 0.010 0.000 2.585 108 S CB -0.465 62.741 63.200 0.010 0.000 0.323 108 S HN 1.077 nan 8.310 nan 0.000 1.673 109 K N 0.034 120.441 120.400 0.012 0.000 3.807 109 K HA -0.330 3.990 4.320 0.000 0.000 0.199 109 K C -0.101 176.508 176.600 0.016 0.000 0.845 109 K CA 2.282 58.578 56.287 0.014 0.000 0.580 109 K CB -1.918 30.591 32.500 0.015 0.000 0.757 109 K HN 1.359 nan 8.250 nan 0.000 0.744 110 D N 0.429 120.840 120.400 0.017 0.000 2.783 110 D HA 0.187 4.827 4.640 0.000 0.000 0.306 110 D C -0.440 175.868 176.300 0.013 0.000 1.633 110 D CA -0.171 53.840 54.000 0.019 0.000 0.796 110 D CB -0.371 40.446 40.800 0.028 0.000 1.230 110 D HN 0.254 nan 8.370 nan 0.000 0.441 111 L N 1.379 122.604 121.223 0.003 0.000 2.264 111 L HA 0.462 4.802 4.340 0.000 0.000 0.287 111 L C -0.383 176.465 176.870 -0.037 0.000 1.039 111 L CA -0.876 53.957 54.840 -0.011 0.000 0.829 111 L CB 1.410 43.468 42.059 -0.002 0.000 1.211 111 L HN 0.009 nan 8.230 nan 0.000 0.427 112 I N 3.089 123.617 120.570 -0.070 0.000 2.498 112 I HA 0.731 4.901 4.170 0.000 0.000 0.301 112 I C -0.138 175.874 176.117 -0.175 0.000 0.984 112 I CA -0.104 61.136 61.300 -0.100 0.000 1.204 112 I CB 1.736 39.680 38.000 -0.093 0.000 1.362 112 I HN 0.576 nan 8.210 nan 0.000 0.471 113 A N 6.627 129.314 122.820 -0.221 0.000 2.393 113 A HA 0.766 5.086 4.320 0.000 0.000 0.306 113 A C -1.284 175.984 177.584 -0.527 0.000 1.050 113 A CA -0.512 51.309 52.037 -0.359 0.000 0.724 113 A CB 1.399 20.192 19.000 -0.345 0.000 1.248 113 A HN 0.806 nan 8.150 nan 0.000 0.424 114 V N -0.521 118.983 119.914 -0.683 0.000 2.628 114 V HA 0.790 4.910 4.120 0.000 0.000 0.306 114 V C -1.184 174.442 176.094 -0.781 0.000 1.045 114 V CA -0.949 60.843 62.300 -0.847 0.000 0.905 114 V CB 1.037 32.234 31.823 -1.044 0.000 0.997 114 V HN 0.700 nan 8.190 nan 0.000 0.436 115 Y N 2.460 122.355 120.300 -0.676 0.000 2.352 115 Y HA 0.745 5.295 4.550 0.000 0.000 0.339 115 Y C -0.638 174.746 175.900 -0.860 0.000 0.992 115 Y CA -0.508 57.131 58.100 -0.768 0.000 1.100 115 Y CB 1.931 39.669 38.460 -1.205 0.000 1.192 115 Y HN 0.667 nan 8.280 nan 0.000 0.458 116 Y N 0.725 120.845 120.300 -0.300 0.000 2.425 116 Y HA 0.516 5.066 4.550 0.000 0.000 0.344 116 Y C -0.165 175.545 175.900 -0.318 0.000 0.969 116 Y CA -0.756 57.177 58.100 -0.278 0.000 1.052 116 Y CB 2.489 40.697 38.460 -0.419 0.000 1.215 116 Y HN 0.484 nan 8.280 nan 0.000 0.451 117 S N 3.506 119.121 115.700 -0.143 0.000 2.502 117 S HA 0.607 5.077 4.470 0.000 0.000 0.304 117 S C -1.384 172.952 174.600 -0.439 0.000 1.097 117 S CA -0.536 57.493 58.200 -0.285 0.000 1.045 117 S CB 0.194 63.277 63.200 -0.194 0.000 1.019 117 S HN 0.513 nan 8.310 nan 0.000 0.481 118 F N 3.231 123.216 119.950 0.059 0.000 2.319 118 F HA 0.400 4.927 4.527 0.000 0.000 0.356 118 F C 1.472 177.264 175.800 -0.013 0.000 1.100 118 F CA -0.557 57.450 58.000 0.011 0.000 1.220 118 F CB 0.823 39.846 39.000 0.039 0.000 1.506 118 F HN 0.909 nan 8.300 nan 0.000 0.512 119 G N 1.362 110.199 108.800 0.061 0.000 2.395 119 G HA2 -0.008 3.952 3.960 0.000 0.000 0.300 119 G HA3 -0.008 3.952 3.960 0.000 0.000 0.300 119 G C 0.985 175.884 174.900 -0.002 0.000 0.998 119 G CA 0.636 45.741 45.100 0.009 0.000 1.046 119 G HN 1.351 nan 8.290 nan 0.000 0.513 120 G N -1.291 107.493 108.800 -0.026 0.000 2.792 120 G HA2 -0.170 3.790 3.960 0.000 0.000 0.201 120 G HA3 -0.170 3.790 3.960 0.000 0.000 0.201 120 G C 0.503 175.405 174.900 0.002 0.000 1.322 120 G CA -0.169 44.914 45.100 -0.028 0.000 0.910 120 G HN 1.150 nan 8.290 nan 0.000 0.535 121 L N 2.867 124.128 121.223 0.063 0.000 2.500 121 L HA 0.428 4.768 4.340 0.000 0.000 0.272 121 L C 0.918 177.828 176.870 0.067 0.000 1.149 121 L CA -0.037 54.873 54.840 0.116 0.000 0.897 121 L CB 0.428 42.623 42.059 0.227 0.000 1.178 121 L HN 0.258 nan 8.230 nan 0.000 0.473 122 L N 4.454 125.707 121.223 0.051 0.000 2.472 122 L HA 0.674 5.014 4.340 0.000 0.000 0.256 122 L C 0.021 176.904 176.870 0.022 0.000 1.111 122 L CA -0.594 54.259 54.840 0.022 0.000 0.800 122 L CB 1.467 43.596 42.059 0.117 0.000 1.286 122 L HN 0.626 nan 8.230 nan 0.000 0.479 123 M N 1.126 120.736 119.600 0.016 0.000 2.484 123 M HA 0.349 4.829 4.480 0.000 0.000 0.292 123 M C -2.106 174.143 176.300 -0.086 0.000 1.123 123 M CA -0.501 54.791 55.300 -0.012 0.000 0.910 123 M CB 2.449 35.057 32.600 0.013 0.000 1.782 123 M HN 0.655 nan 8.290 nan 0.000 0.512 124 R N 3.301 123.696 120.500 -0.174 0.000 2.628 124 R HA 0.809 5.149 4.340 0.000 0.000 0.288 124 R C -2.270 173.831 176.300 -0.332 0.000 0.980 124 R CA -0.586 55.279 56.100 -0.390 0.000 0.891 124 R CB 2.245 32.291 30.300 -0.424 0.000 1.188 124 R HN 0.739 nan 8.270 nan 0.000 0.450 125 L N 1.669 122.652 121.223 -0.401 0.000 2.309 125 L HA 0.606 4.947 4.340 0.000 0.000 0.261 125 L C -0.975 175.729 176.870 -0.276 0.000 1.021 125 L CA -0.281 54.374 54.840 -0.309 0.000 0.823 125 L CB 2.255 44.090 42.059 -0.373 0.000 1.366 125 L HN 0.751 nan 8.230 nan 0.000 0.423 126 E N 0.147 120.258 120.200 -0.148 0.000 2.445 126 E HA 0.699 5.049 4.350 0.000 0.000 0.279 126 E C -0.817 175.759 176.600 -0.039 0.000 1.018 126 E CA -0.241 56.094 56.400 -0.109 0.000 0.816 126 E CB 2.315 31.980 29.700 -0.059 0.000 1.356 126 E HN 0.841 nan 8.360 nan 0.000 0.462 127 G N 1.320 110.085 108.800 -0.058 0.000 2.013 127 G HA2 -0.080 3.880 3.960 0.000 0.000 0.076 127 G HA3 -0.080 3.880 3.960 0.000 0.000 0.076 127 G C -0.802 174.010 174.900 -0.146 0.000 1.053 127 G CA -0.090 44.999 45.100 -0.019 0.000 1.230 127 G HN 0.655 nan 8.290 nan 0.000 0.431 128 N N -0.963 117.421 118.700 -0.526 0.000 4.066 128 N HA -0.002 4.738 4.740 0.000 0.000 0.113 128 N C -0.217 175.194 175.510 -0.166 0.000 0.877 128 N CA 0.695 53.559 53.050 -0.309 0.000 2.844 128 N CB -0.821 37.634 38.487 -0.053 0.000 1.388 128 N HN 0.953 nan 8.380 nan 0.000 0.801 129 Y N -1.422 118.927 120.300 0.081 0.000 2.563 129 Y HA 0.438 4.988 4.550 0.000 0.000 0.273 129 Y C 0.795 176.748 175.900 0.088 0.000 1.034 129 Y CA -0.581 57.559 58.100 0.067 0.000 1.217 129 Y CB 0.016 38.503 38.460 0.045 0.000 1.380 129 Y HN -0.048 nan 8.280 nan 0.000 0.568 130 R N 2.009 122.508 120.500 -0.002 0.000 3.732 130 R HA 0.204 4.544 4.340 0.000 0.000 0.258 130 R C 0.618 176.967 176.300 0.081 0.000 1.661 130 R CA -0.128 56.032 56.100 0.100 0.000 1.424 130 R CB -1.015 29.358 30.300 0.121 0.000 1.308 130 R HN 0.376 nan 8.270 nan 0.000 0.634 131 N N 0.068 118.815 118.700 0.078 0.000 2.223 131 N HA -0.127 4.613 4.740 0.000 0.000 0.185 131 N C 0.656 176.218 175.510 0.087 0.000 1.016 131 N CA 1.123 54.218 53.050 0.076 0.000 0.863 131 N CB 0.290 38.819 38.487 0.071 0.000 0.983 131 N HN 0.318 nan 8.380 nan 0.000 0.429 132 L N 0.040 121.319 121.223 0.093 0.000 3.168 132 L HA 0.254 4.594 4.340 0.000 0.000 0.277 132 L C 0.769 177.702 176.870 0.104 0.000 1.245 132 L CA -0.131 54.762 54.840 0.088 0.000 1.035 132 L CB 0.271 42.374 42.059 0.073 0.000 1.399 132 L HN -0.014 nan 8.230 nan 0.000 0.580 133 N N -0.467 118.310 118.700 0.127 0.000 3.039 133 N HA 0.079 4.819 4.740 0.000 0.000 0.231 133 N C 0.551 176.169 175.510 0.181 0.000 1.053 133 N CA 0.055 53.196 53.050 0.150 0.000 1.191 133 N CB 0.223 38.811 38.487 0.169 0.000 1.597 133 N HN 0.059 nan 8.380 nan 0.000 0.585 134 N N 2.815 121.633 118.700 0.195 0.000 2.526 134 N HA 0.030 4.770 4.740 0.000 0.000 0.302 134 N C -0.314 175.402 175.510 0.343 0.000 1.232 134 N CA 0.207 53.399 53.050 0.237 0.000 1.127 134 N CB -0.765 37.802 38.487 0.134 0.000 1.476 134 N HN 0.265 nan 8.380 nan 0.000 0.498 135 L N 1.706 123.096 121.223 0.277 0.000 2.499 135 L HA -0.078 4.262 4.340 0.000 0.000 0.281 135 L C 1.504 178.524 176.870 0.251 0.000 1.234 135 L CA 0.241 55.209 54.840 0.213 0.000 0.839 135 L CB 0.604 42.750 42.059 0.145 0.000 1.104 135 L HN 0.190 nan 8.230 nan 0.000 0.500 136 K N 0.632 120.985 120.400 -0.079 0.000 2.525 136 K HA -0.026 4.294 4.320 0.000 0.000 0.192 136 K C 0.162 176.690 176.600 -0.120 0.000 1.029 136 K CA 0.083 56.122 56.287 -0.413 0.000 1.029 136 K CB -0.225 31.763 32.500 -0.853 0.000 0.814 136 K HN 0.529 nan 8.250 nan 0.000 0.503 137 Q N 0.894 120.700 119.800 0.010 0.000 2.479 137 Q HA -0.061 4.279 4.340 0.000 0.000 0.267 137 Q C 0.808 176.859 176.000 0.084 0.000 1.071 137 Q CA 0.110 55.942 55.803 0.048 0.000 0.935 137 Q CB 0.597 29.389 28.738 0.091 0.000 1.295 137 Q HN 0.069 nan 8.270 nan 0.000 0.476 138 E N 2.229 122.464 120.200 0.058 0.000 2.077 138 E HA -0.208 4.142 4.350 0.000 0.000 0.193 138 E C -0.007 176.628 176.600 0.059 0.000 0.989 138 E CA 0.475 56.894 56.400 0.033 0.000 0.800 138 E CB -0.009 29.692 29.700 0.002 0.000 0.746 138 E HN 0.637 nan 8.360 nan 0.000 0.452 139 N N 0.494 119.279 118.700 0.142 0.000 2.206 139 N HA -0.002 4.738 4.740 0.000 0.000 0.226 139 N C -0.529 175.144 175.510 0.273 0.000 1.272 139 N CA 1.764 54.968 53.050 0.256 0.000 0.863 139 N CB 0.402 39.066 38.487 0.294 0.000 1.092 139 N HN 0.300 nan 8.380 nan 0.000 0.440 140 A N 1.602 124.628 122.820 0.343 0.000 0.778 140 A HA 0.086 4.406 4.320 0.000 0.000 0.207 140 A C -1.800 175.928 177.584 0.239 0.000 0.544 140 A CA -0.680 51.523 52.037 0.276 0.000 0.781 140 A CB -1.430 17.728 19.000 0.264 0.000 0.742 140 A HN 0.456 nan 8.150 nan 0.000 0.445 141 Y N 1.334 121.745 120.300 0.184 0.000 2.320 141 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 141 Y C 0.434 176.273 175.900 -0.102 0.000 1.055 141 Y CA -0.635 57.524 58.100 0.098 0.000 1.143 141 Y CB 1.508 39.984 38.460 0.026 0.000 1.193 141 Y HN 0.751 nan 8.280 nan 0.000 0.477 142 L N 4.639 125.779 121.223 -0.139 0.000 2.325 142 L HA 0.702 5.042 4.340 0.000 0.000 0.279 142 L C -1.479 175.236 176.870 -0.258 0.000 1.054 142 L CA -0.512 54.169 54.840 -0.265 0.000 0.804 142 L CB 0.832 42.593 42.059 -0.495 0.000 1.200 142 L HN 0.493 nan 8.230 nan 0.000 0.436 143 L N 5.528 126.550 121.223 -0.336 0.000 2.393 143 L HA 0.659 4.999 4.340 0.000 0.000 0.260 143 L C -0.959 175.683 176.870 -0.380 0.000 1.002 143 L CA -0.245 54.274 54.840 -0.535 0.000 0.818 143 L CB 2.005 43.313 42.059 -1.251 0.000 1.369 143 L HN 0.426 nan 8.230 nan 0.000 0.412 144 I N 1.743 122.209 120.570 -0.174 0.000 2.610 144 I HA 0.538 4.708 4.170 0.000 0.000 0.289 144 I C -0.907 175.304 176.117 0.156 0.000 1.163 144 I CA -0.588 60.728 61.300 0.027 0.000 1.044 144 I CB 2.149 40.041 38.000 -0.179 0.000 1.251 144 I HN 0.703 nan 8.210 nan 0.000 0.424 145 R N 5.441 126.087 120.500 0.243 0.000 2.807 145 R HA 0.948 5.289 4.340 0.000 0.000 0.276 145 R C -0.445 175.902 176.300 0.077 0.000 0.979 145 R CA -0.859 55.289 56.100 0.079 0.000 0.928 145 R CB 2.664 32.917 30.300 -0.079 0.000 1.191 145 R HN 0.704 nan 8.270 nan 0.000 0.471 146 R N 0.000 120.542 120.500 0.070 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.170 56.100 0.117 0.000 0.921 146 R CB 0.000 30.358 30.300 0.096 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535