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 3kip_1_M DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.899 176.870 0.048 0.000 1.165 0 L CA 0.000 54.851 54.840 0.018 0.000 0.813 0 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 1 V N 1.795 121.752 119.914 0.071 0.000 2.649 1 V HA 0.332 4.452 4.120 0.000 0.000 0.292 1 V C 0.572 176.691 176.094 0.041 0.000 1.055 1 V CA -0.084 62.269 62.300 0.087 0.000 1.023 1 V CB 1.501 33.413 31.823 0.149 0.000 0.992 1 V HN 0.770 nan 8.190 nan 0.000 0.480 2 K N 2.515 122.944 120.400 0.049 0.000 2.504 2 K HA 0.250 4.570 4.320 0.000 0.000 0.203 2 K C 0.381 177.004 176.600 0.037 0.000 1.350 2 K CA -0.050 56.256 56.287 0.032 0.000 0.953 2 K CB 0.786 33.303 32.500 0.028 0.000 1.243 2 K HN 0.362 nan 8.250 nan 0.000 0.534 3 K N 2.192 122.625 120.400 0.054 0.000 2.293 3 K HA 0.355 4.675 4.320 0.000 0.000 0.267 3 K C -1.166 175.483 176.600 0.082 0.000 1.010 3 K CA -0.262 56.059 56.287 0.056 0.000 0.875 3 K CB 1.516 34.046 32.500 0.051 0.000 1.106 3 K HN -0.230 nan 8.250 nan 0.000 0.450 4 V N 5.020 124.980 119.914 0.076 0.000 2.628 4 V HA 0.402 4.522 4.120 0.000 0.000 0.306 4 V C -0.890 175.267 176.094 0.104 0.000 1.045 4 V CA -1.076 61.291 62.300 0.111 0.000 0.905 4 V CB 1.720 33.589 31.823 0.076 0.000 0.997 4 V HN 0.595 nan 8.190 nan 0.000 0.436 5 L N 5.564 126.864 121.223 0.130 0.000 2.305 5 L HA 0.646 4.986 4.340 0.000 0.000 0.284 5 L C -0.846 176.106 176.870 0.136 0.000 1.013 5 L CA -0.321 54.584 54.840 0.109 0.000 0.819 5 L CB 1.362 43.469 42.059 0.080 0.000 1.227 5 L HN 0.612 nan 8.230 nan 0.000 0.417 6 L N 6.748 128.047 121.223 0.127 0.000 2.281 6 L HA 0.523 4.863 4.340 0.000 0.000 0.285 6 L C -0.767 176.195 176.870 0.154 0.000 1.074 6 L CA 0.416 55.341 54.840 0.142 0.000 0.817 6 L CB 0.334 42.453 42.059 0.100 0.000 1.168 6 L HN 0.574 nan 8.230 nan 0.000 0.434 7 I N 5.097 125.769 120.570 0.169 0.000 2.406 7 I HA 0.360 4.530 4.170 0.000 0.000 0.290 7 I C -0.601 175.612 176.117 0.159 0.000 0.999 7 I CA -0.603 60.810 61.300 0.189 0.000 1.124 7 I CB 1.706 39.809 38.000 0.173 0.000 1.289 7 I HN 0.636 nan 8.210 nan 0.000 0.441 8 N N 3.103 121.873 118.700 0.117 0.000 2.321 8 N HA 0.596 5.336 4.740 0.000 0.000 0.299 8 N C 0.008 175.545 175.510 0.044 0.000 1.048 8 N CA -0.344 52.754 53.050 0.081 0.000 0.836 8 N CB 2.170 40.679 38.487 0.036 0.000 1.269 8 N HN 0.712 nan 8.380 nan 0.000 0.486 9 G N 0.806 109.628 108.800 0.037 0.000 2.641 9 G HA2 0.445 4.406 3.960 0.000 0.000 0.239 9 G HA3 0.445 4.406 3.960 0.000 0.000 0.239 9 G C -2.532 172.309 174.900 -0.098 0.000 1.402 9 G CA -1.150 43.949 45.100 -0.001 0.000 1.046 9 G HN 0.338 nan 8.290 nan 0.000 0.565 10 P HA 0.024 nan 4.420 nan 0.000 0.264 10 P C -0.110 177.096 177.300 -0.156 0.000 1.183 10 P CA 0.417 63.358 63.100 -0.265 0.000 0.763 10 P CB 0.793 32.155 31.700 -0.563 0.000 0.807 11 N N 0.121 118.763 118.700 -0.097 0.000 2.886 11 N HA -0.178 4.562 4.740 0.000 0.000 0.204 11 N C 1.302 176.794 175.510 -0.029 0.000 0.998 11 N CA 1.301 54.319 53.050 -0.054 0.000 1.114 11 N CB -1.838 36.621 38.487 -0.045 0.000 0.964 11 N HN 0.331 nan 8.380 nan 0.000 0.581 12 L N 2.451 123.658 121.223 -0.027 0.000 2.051 12 L HA -0.226 4.114 4.340 0.000 0.000 0.214 12 L C 2.294 179.153 176.870 -0.018 0.000 1.076 12 L CA 2.214 57.052 54.840 -0.003 0.000 0.758 12 L CB -0.642 41.425 42.059 0.015 0.000 0.890 12 L HN 0.432 nan 8.230 nan 0.000 0.433 13 N N 0.919 119.596 118.700 -0.038 0.000 2.314 13 N HA -0.266 4.474 4.740 0.000 0.000 0.191 13 N C 1.559 177.053 175.510 -0.026 0.000 1.007 13 N CA 1.754 54.780 53.050 -0.040 0.000 0.883 13 N CB -0.658 37.801 38.487 -0.048 0.000 0.969 13 N HN 0.450 nan 8.380 nan 0.000 0.441 14 L N 0.797 122.010 121.223 -0.016 0.000 2.554 14 L HA 0.182 4.522 4.340 0.000 0.000 0.226 14 L C 0.911 177.780 176.870 -0.003 0.000 1.137 14 L CA -0.197 54.638 54.840 -0.009 0.000 0.863 14 L CB -0.242 41.815 42.059 -0.003 0.000 0.985 14 L HN 0.213 nan 8.230 nan 0.000 0.451 15 L N -0.934 120.291 121.223 0.002 0.000 2.367 15 L HA 0.579 4.919 4.340 0.000 0.000 0.275 15 L C 0.068 176.933 176.870 -0.008 0.000 1.129 15 L CA -0.126 54.720 54.840 0.009 0.000 0.839 15 L CB 0.460 42.539 42.059 0.033 0.000 1.133 15 L HN -0.048 nan 8.230 nan 0.000 0.453 16 G N 1.921 110.710 108.800 -0.017 0.000 2.938 16 G HA2 0.440 4.400 3.960 0.000 0.000 0.308 16 G HA3 0.440 4.400 3.960 0.000 0.000 0.308 16 G C 0.385 175.261 174.900 -0.040 0.000 1.422 16 G CA -0.200 44.888 45.100 -0.020 0.000 1.071 16 G HN 0.773 nan 8.290 nan 0.000 0.530 17 T N 0.393 114.931 114.554 -0.027 0.000 3.044 17 T HA 0.199 4.549 4.350 0.000 0.000 0.250 17 T C 1.357 176.039 174.700 -0.031 0.000 1.081 17 T CA -0.010 62.072 62.100 -0.030 0.000 1.040 17 T CB 0.614 69.471 68.868 -0.018 0.000 0.962 17 T HN 0.355 nan 8.240 nan 0.000 0.506 24 G N 0.798 109.575 108.800 -0.038 0.000 2.400 24 G HA2 0.356 4.316 3.960 0.000 0.000 0.333 24 G HA3 0.356 4.316 3.960 0.000 0.000 0.333 24 G C 0.721 175.571 174.900 -0.082 0.000 1.143 24 G CA -0.052 45.002 45.100 -0.076 0.000 0.914 24 G HN 0.393 nan 8.290 nan 0.000 0.480 25 T N -0.828 113.671 114.554 -0.092 0.000 3.320 25 T HA -0.038 4.312 4.350 0.000 0.000 0.262 25 T C 0.931 175.608 174.700 -0.039 0.000 1.187 25 T CA 0.593 62.648 62.100 -0.076 0.000 1.038 25 T CB -0.984 67.839 68.868 -0.074 0.000 0.939 25 T HN 0.352 nan 8.240 nan 0.000 0.550 26 T N 3.374 117.918 114.554 -0.017 0.000 2.829 26 T HA 0.328 4.679 4.350 0.000 0.000 0.293 26 T C 0.629 175.323 174.700 -0.010 0.000 0.970 26 T CA -0.101 61.997 62.100 -0.003 0.000 1.168 26 T CB 0.556 69.439 68.868 0.024 0.000 0.911 26 T HN 0.654 nan 8.240 nan 0.000 0.535 27 S N 3.104 118.791 115.700 -0.021 0.000 2.730 27 S HA 0.433 4.903 4.470 0.000 0.000 0.284 27 S C 1.198 175.771 174.600 -0.044 0.000 1.153 27 S CA -1.037 57.145 58.200 -0.029 0.000 0.995 27 S CB 0.865 64.046 63.200 -0.032 0.000 1.058 27 S HN 0.510 nan 8.310 nan 0.000 0.552 28 L N 1.361 122.553 121.223 -0.051 0.000 2.056 28 L HA 0.068 4.408 4.340 0.000 0.000 0.207 28 L C 2.578 179.394 176.870 -0.091 0.000 1.078 28 L CA 2.392 57.184 54.840 -0.081 0.000 0.749 28 L CB -1.214 40.803 42.059 -0.070 0.000 0.901 28 L HN 0.921 nan 8.230 nan 0.000 0.433 29 S N -0.621 115.040 115.700 -0.065 0.000 2.400 29 S HA -0.216 4.254 4.470 0.000 0.000 0.232 29 S C 1.660 176.226 174.600 -0.057 0.000 1.025 29 S CA 1.653 59.818 58.200 -0.057 0.000 0.993 29 S CB -0.613 62.562 63.200 -0.042 0.000 0.808 29 S HN 0.648 nan 8.310 nan 0.000 0.478 30 D N 1.106 121.474 120.400 -0.054 0.000 2.144 30 D HA 0.011 4.651 4.640 0.000 0.000 0.200 30 D C 1.902 178.160 176.300 -0.069 0.000 0.978 30 D CA 1.009 54.982 54.000 -0.046 0.000 0.833 30 D CB -0.317 40.465 40.800 -0.030 0.000 0.961 30 D HN 0.481 nan 8.370 nan 0.000 0.470 31 I N 1.303 121.800 120.570 -0.122 0.000 2.163 31 I HA -0.211 3.959 4.170 0.000 0.000 0.240 31 I C 2.284 178.284 176.117 -0.195 0.000 1.081 31 I CA 1.003 62.175 61.300 -0.213 0.000 1.353 31 I CB -0.282 37.474 38.000 -0.406 0.000 1.054 31 I HN -0.036 nan 8.210 nan 0.000 0.407 32 E N 0.543 120.642 120.200 -0.168 0.000 2.070 32 E HA -0.286 4.064 4.350 0.000 0.000 0.197 32 E C 2.220 178.785 176.600 -0.058 0.000 1.004 32 E CA 1.149 57.487 56.400 -0.103 0.000 0.805 32 E CB -0.226 29.428 29.700 -0.076 0.000 0.744 32 E HN 0.440 nan 8.360 nan 0.000 0.451 33 Q N 0.257 120.027 119.800 -0.050 0.000 2.096 33 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 33 Q C 2.228 178.217 176.000 -0.017 0.000 0.982 33 Q CA 1.579 57.366 55.803 -0.027 0.000 0.850 33 Q CB -0.566 28.159 28.738 -0.022 0.000 0.901 33 Q HN 0.314 nan 8.270 nan 0.000 0.422 34 A N 0.916 123.724 122.820 -0.021 0.000 1.883 34 A HA -0.168 4.152 4.320 0.000 0.000 0.217 34 A C 2.310 179.896 177.584 0.004 0.000 1.186 34 A CA 2.367 54.403 52.037 -0.002 0.000 0.624 34 A CB -0.910 18.092 19.000 0.003 0.000 0.822 34 A HN 0.389 nan 8.150 nan 0.000 0.444 35 A N 0.129 122.944 122.820 -0.008 0.000 1.841 35 A HA -0.146 4.174 4.320 0.000 0.000 0.216 35 A C 2.091 179.680 177.584 0.009 0.000 1.199 35 A CA 1.624 53.664 52.037 0.005 0.000 0.621 35 A CB -0.860 18.140 19.000 -0.001 0.000 0.835 35 A HN 0.505 nan 8.150 nan 0.000 0.445 36 I N -0.436 120.137 120.570 0.004 0.000 2.182 36 I HA -0.330 3.840 4.170 0.000 0.000 0.248 36 I C 2.498 178.621 176.117 0.009 0.000 1.073 36 I CA 2.234 63.538 61.300 0.008 0.000 1.335 36 I CB -0.364 37.639 38.000 0.004 0.000 1.031 36 I HN 0.493 nan 8.210 nan 0.000 0.420 37 E N 0.528 120.732 120.200 0.008 0.000 2.385 37 E HA -0.173 4.177 4.350 0.000 0.000 0.194 37 E C 1.951 178.559 176.600 0.013 0.000 1.013 37 E CA 0.721 57.127 56.400 0.009 0.000 0.866 37 E CB -0.019 29.686 29.700 0.008 0.000 0.832 37 E HN 0.473 nan 8.360 nan 0.000 0.500 38 Q N -0.400 119.409 119.800 0.015 0.000 2.049 38 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 38 Q C 1.962 177.969 176.000 0.011 0.000 0.971 38 Q CA 1.406 57.220 55.803 0.017 0.000 0.833 38 Q CB -0.197 28.553 28.738 0.021 0.000 0.896 38 Q HN 0.311 nan 8.270 nan 0.000 0.434 39 A N 1.433 124.258 122.820 0.009 0.000 1.835 39 A HA -0.215 4.105 4.320 0.000 0.000 0.215 39 A C 1.991 179.579 177.584 0.007 0.000 1.199 39 A CA 1.698 53.738 52.037 0.006 0.000 0.615 39 A CB -0.651 18.354 19.000 0.009 0.000 0.838 39 A HN 0.337 nan 8.150 nan 0.000 0.444 40 K N -1.149 119.257 120.400 0.009 0.000 2.117 40 K HA -0.252 4.068 4.320 0.000 0.000 0.215 40 K C 1.772 178.376 176.600 0.007 0.000 1.053 40 K CA 1.837 58.128 56.287 0.008 0.000 0.935 40 K CB -0.537 31.968 32.500 0.008 0.000 0.719 40 K HN 0.355 nan 8.250 nan 0.000 0.460 41 L N 1.595 122.823 121.223 0.008 0.000 2.353 41 L HA -0.141 4.199 4.340 0.000 0.000 0.220 41 L C 1.649 178.523 176.870 0.006 0.000 1.133 41 L CA 1.593 56.438 54.840 0.008 0.000 0.798 41 L CB -0.162 41.904 42.059 0.012 0.000 0.922 41 L HN 0.025 nan 8.230 nan 0.000 0.445 42 K N -0.055 120.348 120.400 0.004 0.000 2.442 42 K HA -0.099 4.221 4.320 0.000 0.000 0.198 42 K C 0.744 177.345 176.600 0.002 0.000 1.042 42 K CA 0.584 56.871 56.287 0.002 0.000 0.958 42 K CB -0.950 31.549 32.500 -0.002 0.000 0.766 42 K HN 0.461 nan 8.250 nan 0.000 0.474 43 N N 2.467 121.169 118.700 0.003 0.000 2.705 43 N HA -0.212 4.528 4.740 0.000 0.000 0.255 43 N C -0.920 174.592 175.510 0.003 0.000 1.008 43 N CA 0.951 54.003 53.050 0.003 0.000 0.742 43 N CB -1.514 36.975 38.487 0.003 0.000 0.906 43 N HN 0.456 nan 8.380 nan 0.000 0.541 44 N N -0.062 118.640 118.700 0.003 0.000 2.550 44 N HA 0.123 4.863 4.740 0.000 0.000 0.277 44 N C -1.065 174.448 175.510 0.005 0.000 1.595 44 N CA 0.281 53.333 53.050 0.003 0.000 0.888 44 N CB -0.320 38.167 38.487 0.001 0.000 1.424 44 N HN 0.165 nan 8.380 nan 0.000 0.501 45 D N -1.001 119.402 120.400 0.006 0.000 2.870 45 D HA -0.151 4.489 4.640 0.000 0.000 0.228 45 D C -0.929 175.378 176.300 0.010 0.000 1.147 45 D CA 1.041 55.046 54.000 0.009 0.000 0.757 45 D CB -2.017 38.789 40.800 0.009 0.000 1.091 45 D HN 0.452 nan 8.370 nan 0.000 0.429 46 S N -0.060 115.645 115.700 0.009 0.000 2.565 46 S HA 0.587 5.057 4.470 0.000 0.000 0.290 46 S C 0.064 174.672 174.600 0.012 0.000 1.150 46 S CA -0.776 57.429 58.200 0.010 0.000 1.058 46 S CB 2.776 65.978 63.200 0.003 0.000 1.032 46 S HN 0.340 nan 8.310 nan 0.000 0.510 47 E N 1.358 121.568 120.200 0.017 0.000 2.304 47 E HA 0.491 4.841 4.350 0.000 0.000 0.277 47 E C -1.992 174.624 176.600 0.026 0.000 0.898 47 E CA -0.574 55.838 56.400 0.020 0.000 0.764 47 E CB 1.349 31.062 29.700 0.021 0.000 1.216 47 E HN 0.352 nan 8.360 nan 0.000 0.419 48 V N 5.677 125.607 119.914 0.027 0.000 2.384 48 V HA 0.373 4.493 4.120 0.000 0.000 0.287 48 V C -0.089 176.029 176.094 0.039 0.000 1.020 48 V CA -0.602 61.720 62.300 0.037 0.000 0.850 48 V CB 1.109 32.952 31.823 0.034 0.000 0.987 48 V HN 0.633 nan 8.190 nan 0.000 0.436 49 L N 5.936 127.189 121.223 0.050 0.000 2.343 49 L HA 0.778 5.118 4.340 0.000 0.000 0.275 49 L C -0.220 176.694 176.870 0.074 0.000 1.056 49 L CA -0.843 54.029 54.840 0.054 0.000 0.804 49 L CB 1.731 43.819 42.059 0.048 0.000 1.203 49 L HN 0.548 nan 8.230 nan 0.000 0.440 50 V N -0.436 119.530 119.914 0.087 0.000 2.735 50 V HA 0.681 4.801 4.120 0.000 0.000 0.310 50 V C -1.228 174.983 176.094 0.195 0.000 1.061 50 V CA -0.668 61.695 62.300 0.106 0.000 0.913 50 V CB 2.014 33.863 31.823 0.043 0.000 1.005 50 V HN 0.607 nan 8.190 nan 0.000 0.428 51 F N 2.321 122.278 119.950 0.011 0.000 2.613 51 F HA 0.799 5.326 4.527 0.000 0.000 0.310 51 F C -0.777 175.036 175.800 0.022 0.000 1.085 51 F CA -0.149 57.860 58.000 0.015 0.000 0.945 51 F CB 2.221 41.234 39.000 0.021 0.000 1.298 51 F HN 0.850 nan 8.300 nan 0.000 0.455 52 Q N 3.065 122.377 119.800 -0.813 0.000 2.391 52 Q HA 0.583 4.923 4.340 0.000 0.000 0.279 52 Q C -1.984 173.602 176.000 -0.689 0.000 1.028 52 Q CA -0.430 55.064 55.803 -0.515 0.000 0.836 52 Q CB 2.469 31.053 28.738 -0.257 0.000 1.414 52 Q HN 0.812 nan 8.270 nan 0.000 0.397 53 S N 1.511 117.035 115.700 -0.294 0.000 2.558 53 S HA 0.381 4.851 4.470 0.000 0.000 0.277 53 S C -0.664 173.940 174.600 0.007 0.000 1.143 53 S CA -0.446 57.694 58.200 -0.101 0.000 0.865 53 S CB 0.819 64.083 63.200 0.106 0.000 1.102 53 S HN 0.684 nan 8.310 nan 0.000 0.454 54 N N 1.300 120.014 118.700 0.023 0.000 2.336 54 N HA 0.090 4.830 4.740 0.000 0.000 0.189 54 N C -0.363 175.220 175.510 0.122 0.000 1.113 54 N CA 0.298 53.355 53.050 0.012 0.000 0.858 54 N CB 0.508 38.981 38.487 -0.023 0.000 0.970 54 N HN 0.414 nan 8.380 nan 0.000 0.471 55 T N 0.827 115.441 114.554 0.100 0.000 2.753 55 T HA 0.100 4.451 4.350 0.000 0.000 0.297 55 T C 1.241 175.957 174.700 0.027 0.000 0.981 55 T CA -0.454 61.607 62.100 -0.065 0.000 0.956 55 T CB 2.315 70.802 68.868 -0.635 0.000 0.936 55 T HN 0.133 nan 8.240 nan 0.000 0.463 56 E N 3.417 123.573 120.200 -0.073 0.000 2.136 56 E HA -0.264 4.086 4.350 0.000 0.000 0.208 56 E C 2.216 178.732 176.600 -0.139 0.000 1.035 56 E CA 1.979 58.169 56.400 -0.350 0.000 0.838 56 E CB -0.261 29.006 29.700 -0.721 0.000 0.748 56 E HN 0.840 nan 8.360 nan 0.000 0.459 57 G N -0.317 108.390 108.800 -0.154 0.000 2.408 57 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 57 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 57 G C 1.221 176.227 174.900 0.177 0.000 1.150 57 G CA 0.615 45.691 45.100 -0.039 0.000 0.776 57 G HN 0.212 nan 8.290 nan 0.000 0.542 58 F N 1.060 121.015 119.950 0.009 0.000 2.186 58 F HA 0.119 4.646 4.527 0.000 0.000 0.299 58 F C 2.624 178.471 175.800 0.078 0.000 1.090 58 F CA -0.228 57.812 58.000 0.067 0.000 1.307 58 F CB -0.800 38.300 39.000 0.168 0.000 1.019 58 F HN 0.113 nan 8.300 nan 0.000 0.489 59 I N -0.315 120.446 120.570 0.319 0.000 2.252 59 I HA -0.287 3.883 4.170 0.000 0.000 0.245 59 I C 2.328 178.438 176.117 -0.011 0.000 1.102 59 I CA 1.168 62.595 61.300 0.211 0.000 1.385 59 I CB -0.489 37.647 38.000 0.227 0.000 1.064 59 I HN 0.012 nan 8.210 nan 0.000 0.414 60 I N 0.693 121.222 120.570 -0.069 0.000 2.179 60 I HA -0.302 3.868 4.170 0.000 0.000 0.242 60 I C 2.156 177.998 176.117 -0.458 0.000 1.088 60 I CA 1.358 62.520 61.300 -0.230 0.000 1.357 60 I CB -0.598 37.268 38.000 -0.223 0.000 1.051 60 I HN 0.212 nan 8.210 nan 0.000 0.409 61 D N 0.665 120.864 120.400 -0.334 0.000 2.133 61 D HA -0.248 4.392 4.640 0.000 0.000 0.192 61 D C 2.219 178.341 176.300 -0.298 0.000 1.001 61 D CA 1.436 55.237 54.000 -0.332 0.000 0.844 61 D CB -0.294 40.411 40.800 -0.159 0.000 0.944 61 D HN 0.153 nan 8.370 nan 0.000 0.447 62 R N 0.683 120.991 120.500 -0.320 0.000 2.075 62 R HA -0.004 4.336 4.340 0.000 0.000 0.232 62 R C 2.364 178.523 176.300 -0.235 0.000 1.126 62 R CA 0.799 56.642 56.100 -0.427 0.000 0.963 62 R CB -0.681 29.081 30.300 -0.896 0.000 0.858 62 R HN 0.198 nan 8.270 nan 0.000 0.435 63 I N -0.326 120.146 120.570 -0.163 0.000 2.208 63 I HA -0.323 3.847 4.170 0.000 0.000 0.245 63 I C 1.997 178.168 176.117 0.089 0.000 1.097 63 I CA 1.732 63.008 61.300 -0.041 0.000 1.363 63 I CB -0.446 37.537 38.000 -0.027 0.000 1.051 63 I HN 0.385 nan 8.210 nan 0.000 0.413 64 H N 0.256 119.274 119.070 -0.086 0.000 2.352 64 H HA -0.186 4.370 4.556 0.000 0.000 0.299 64 H C 2.204 177.490 175.328 -0.069 0.000 1.097 64 H CA 1.238 57.245 56.048 -0.068 0.000 1.311 64 H CB -0.025 29.702 29.762 -0.059 0.000 1.377 64 H HN 0.394 nan 8.280 nan 0.000 0.504 65 E N 0.927 121.150 120.200 0.038 0.000 2.038 65 E HA -0.221 4.129 4.350 0.000 0.000 0.195 65 E C 2.543 179.129 176.600 -0.024 0.000 1.000 65 E CA 0.939 57.324 56.400 -0.025 0.000 0.803 65 E CB -0.139 29.504 29.700 -0.095 0.000 0.750 65 E HN 0.437 nan 8.360 nan 0.000 0.448 66 A N 1.475 124.274 122.820 -0.035 0.000 1.881 66 A HA -0.382 3.938 4.320 0.000 0.000 0.219 66 A C 2.056 179.640 177.584 0.000 0.000 1.215 66 A CA 2.418 54.445 52.037 -0.017 0.000 0.648 66 A CB -0.668 18.322 19.000 -0.017 0.000 0.832 66 A HN 0.071 nan 8.150 nan 0.000 0.455 67 K N 0.158 120.560 120.400 0.004 0.000 2.034 67 K HA -0.196 4.124 4.320 0.000 0.000 0.214 67 K C 2.110 178.709 176.600 -0.002 0.000 1.051 67 K CA 2.241 58.527 56.287 -0.001 0.000 0.931 67 K CB -0.408 32.081 32.500 -0.018 0.000 0.715 67 K HN 0.646 nan 8.250 nan 0.000 0.446 68 R N 0.083 120.581 120.500 -0.004 0.000 2.148 68 R HA -0.085 4.255 4.340 0.000 0.000 0.227 68 R C 2.038 178.336 176.300 -0.002 0.000 1.103 68 R CA 1.338 57.434 56.100 -0.005 0.000 0.983 68 R CB -0.336 29.960 30.300 -0.007 0.000 0.874 68 R HN 0.406 nan 8.270 nan 0.000 0.451 69 Q N 0.412 120.211 119.800 -0.002 0.000 2.444 69 Q HA 0.094 4.434 4.340 0.000 0.000 0.206 69 Q C 0.693 176.700 176.000 0.011 0.000 0.948 69 Q CA 0.434 56.238 55.803 0.002 0.000 0.946 69 Q CB 0.602 29.339 28.738 -0.001 0.000 1.027 69 Q HN 0.601 nan 8.270 nan 0.000 0.513 70 G N 0.927 109.735 108.800 0.014 0.000 2.153 70 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 70 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 70 G C 0.227 175.149 174.900 0.036 0.000 0.994 70 G CA 0.017 45.131 45.100 0.023 0.000 0.698 70 G HN 0.269 nan 8.290 nan 0.000 0.521 71 V N 0.645 120.580 119.914 0.036 0.000 2.493 71 V HA 0.375 4.495 4.120 0.000 0.000 0.292 71 V C 1.886 178.023 176.094 0.072 0.000 1.016 71 V CA 1.412 63.744 62.300 0.054 0.000 1.097 71 V CB 1.092 32.944 31.823 0.049 0.000 0.947 71 V HN 0.577 nan 8.190 nan 0.000 0.479 72 G N 4.312 113.175 108.800 0.105 0.000 2.623 72 G HA2 0.057 4.017 3.960 0.000 0.000 0.214 72 G HA3 0.057 4.017 3.960 0.000 0.000 0.214 72 G C -0.064 174.953 174.900 0.196 0.000 1.138 72 G CA 0.297 45.478 45.100 0.136 0.000 0.794 72 G HN 0.497 nan 8.290 nan 0.000 0.535 73 F N -0.590 119.363 119.950 0.005 0.000 2.654 73 F HA 0.511 5.038 4.527 0.000 0.000 0.314 73 F C -1.287 174.529 175.800 0.026 0.000 1.116 73 F CA -0.956 57.034 58.000 -0.018 0.000 1.017 73 F CB 1.838 40.801 39.000 -0.062 0.000 1.285 73 F HN -0.160 nan 8.300 nan 0.000 0.448 74 V N 5.347 125.372 119.914 0.186 0.000 2.513 74 V HA 0.612 4.732 4.120 0.000 0.000 0.299 74 V C -0.920 175.394 176.094 0.367 0.000 1.035 74 V CA -0.797 61.638 62.300 0.226 0.000 0.889 74 V CB 1.884 33.757 31.823 0.082 0.000 0.988 74 V HN 0.528 nan 8.190 nan 0.000 0.440 75 V N 6.497 126.600 119.914 0.314 0.000 2.384 75 V HA 0.552 4.672 4.120 0.000 0.000 0.287 75 V C -0.315 175.904 176.094 0.208 0.000 1.020 75 V CA -0.408 62.059 62.300 0.278 0.000 0.850 75 V CB 1.537 33.501 31.823 0.236 0.000 0.987 75 V HN 0.731 nan 8.190 nan 0.000 0.436 76 I N 4.529 125.201 120.570 0.169 0.000 2.582 76 I HA 0.610 4.780 4.170 0.000 0.000 0.292 76 I C -1.002 175.140 176.117 0.042 0.000 1.066 76 I CA -0.488 60.881 61.300 0.115 0.000 1.053 76 I CB 2.181 40.213 38.000 0.053 0.000 1.241 76 I HN 0.638 nan 8.210 nan 0.000 0.421 77 N N 5.706 124.441 118.700 0.059 0.000 2.569 77 N HA 0.466 5.206 4.740 0.000 0.000 0.254 77 N C -0.163 175.356 175.510 0.016 0.000 1.004 77 N CA -0.310 52.719 53.050 -0.035 0.000 0.904 77 N CB 1.891 40.395 38.487 0.028 0.000 1.165 77 N HN 0.699 nan 8.380 nan 0.000 0.513 78 A N 2.434 125.245 122.820 -0.016 0.000 2.251 78 A HA 0.456 4.776 4.320 0.000 0.000 0.209 78 A C 1.363 178.949 177.584 0.004 0.000 1.187 78 A CA 0.499 52.558 52.037 0.037 0.000 0.823 78 A CB -0.991 18.045 19.000 0.059 0.000 0.846 78 A HN 1.005 nan 8.150 nan 0.000 0.486 79 G N -0.394 108.409 108.800 0.005 0.000 2.602 79 G HA2 -0.129 3.831 3.960 0.000 0.000 0.306 79 G HA3 -0.129 3.831 3.960 0.000 0.000 0.306 79 G C 1.403 176.296 174.900 -0.013 0.000 1.301 79 G CA 1.128 46.230 45.100 0.003 0.000 0.974 79 G HN 1.464 nan 8.290 nan 0.000 0.547 80 A N -1.898 120.901 122.820 -0.034 0.000 1.986 80 A HA -0.007 4.313 4.320 0.000 0.000 0.220 80 A C 2.165 179.835 177.584 0.144 0.000 1.171 80 A CA 2.689 54.789 52.037 0.105 0.000 0.640 80 A CB -0.567 18.481 19.000 0.081 0.000 0.811 80 A HN 0.889 nan 8.150 nan 0.000 0.451 81 Y N 1.060 121.385 120.300 0.042 0.000 2.403 81 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 81 Y C 2.730 178.634 175.900 0.007 0.000 1.143 81 Y CA 0.871 58.989 58.100 0.031 0.000 1.257 81 Y CB -1.806 36.663 38.460 0.015 0.000 0.984 81 Y HN 0.336 nan 8.280 nan 0.000 0.550 82 T N -0.771 113.799 114.554 0.026 0.000 2.721 82 T HA -0.237 4.113 4.350 0.000 0.000 0.268 82 T C 1.218 175.900 174.700 -0.031 0.000 1.038 82 T CA 2.106 64.149 62.100 -0.096 0.000 1.145 82 T CB -0.295 68.349 68.868 -0.374 0.000 0.858 82 T HN 0.532 nan 8.240 nan 0.000 0.459 83 H N -0.096 119.146 119.070 0.287 0.000 2.622 83 H HA 0.256 4.812 4.556 0.000 0.000 0.269 83 H C 2.121 177.669 175.328 0.367 0.000 0.977 83 H CA 1.319 57.528 56.048 0.269 0.000 1.179 83 H CB 0.261 30.186 29.762 0.270 0.000 1.458 83 H HN 0.579 nan 8.280 nan 0.000 0.531 84 T N -3.589 111.231 114.554 0.443 0.000 3.009 84 T HA 0.102 4.452 4.350 0.000 0.000 0.267 84 T C 0.882 175.648 174.700 0.110 0.000 0.942 84 T CA -0.234 62.062 62.100 0.326 0.000 0.883 84 T CB 0.085 69.090 68.868 0.228 0.000 1.192 84 T HN 0.019 nan 8.240 nan 0.000 0.524 85 S N 1.747 117.497 115.700 0.083 0.000 2.543 85 S HA 0.431 4.901 4.470 0.000 0.000 0.299 85 S C 1.228 175.694 174.600 -0.223 0.000 1.125 85 S CA -0.565 57.561 58.200 -0.124 0.000 1.098 85 S CB 0.048 63.168 63.200 -0.133 0.000 1.063 85 S HN 0.255 nan 8.310 nan 0.000 0.493 86 V N 5.042 124.683 119.914 -0.454 0.000 2.490 86 V HA -0.067 4.053 4.120 0.000 0.000 0.250 86 V C 2.594 178.563 176.094 -0.210 0.000 1.061 86 V CA 2.241 64.279 62.300 -0.436 0.000 1.064 86 V CB -1.084 30.439 31.823 -0.501 0.000 0.670 86 V HN 0.833 nan 8.190 nan 0.000 0.461 87 G N -0.070 108.616 108.800 -0.190 0.000 2.408 87 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 87 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 87 G C 1.567 176.402 174.900 -0.109 0.000 1.150 87 G CA 0.815 45.835 45.100 -0.133 0.000 0.776 87 G HN 0.489 nan 8.290 nan 0.000 0.542 88 I N 0.366 120.862 120.570 -0.122 0.000 2.226 88 I HA -0.180 3.990 4.170 0.000 0.000 0.245 88 I C 2.831 178.874 176.117 -0.124 0.000 1.100 88 I CA 1.309 62.544 61.300 -0.107 0.000 1.374 88 I CB -0.246 37.705 38.000 -0.081 0.000 1.057 88 I HN 0.157 nan 8.210 nan 0.000 0.413 89 R N 1.192 121.638 120.500 -0.090 0.000 2.094 89 R HA -0.240 4.100 4.340 0.000 0.000 0.239 89 R C 1.721 177.990 176.300 -0.052 0.000 1.137 89 R CA 2.410 58.476 56.100 -0.056 0.000 0.943 89 R CB -0.334 29.989 30.300 0.040 0.000 0.850 89 R HN 0.251 nan 8.270 nan 0.000 0.433 90 D N 0.071 120.446 120.400 -0.043 0.000 2.219 90 D HA -0.038 4.602 4.640 0.000 0.000 0.205 90 D C 1.632 177.925 176.300 -0.012 0.000 0.970 90 D CA 1.230 55.217 54.000 -0.022 0.000 0.851 90 D CB -0.028 40.756 40.800 -0.027 0.000 0.943 90 D HN 0.448 nan 8.370 nan 0.000 0.488 91 A N 0.135 122.948 122.820 -0.012 0.000 1.929 91 A HA -0.054 4.266 4.320 0.000 0.000 0.216 91 A C 2.259 179.837 177.584 -0.011 0.000 1.176 91 A CA 0.681 52.748 52.037 0.050 0.000 0.628 91 A CB -0.536 18.499 19.000 0.058 0.000 0.816 91 A HN 0.200 nan 8.150 nan 0.000 0.444 92 L N -0.558 120.606 121.223 -0.099 0.000 2.072 92 L HA -0.105 4.235 4.340 0.000 0.000 0.205 92 L C 2.499 179.353 176.870 -0.026 0.000 1.079 92 L CA 0.809 55.570 54.840 -0.133 0.000 0.752 92 L CB -0.432 41.381 42.059 -0.410 0.000 0.906 92 L HN 0.361 nan 8.230 nan 0.000 0.436 93 L N -0.698 120.524 121.223 -0.001 0.000 2.056 93 L HA -0.098 4.242 4.340 0.000 0.000 0.207 93 L C 2.698 179.570 176.870 0.004 0.000 1.078 93 L CA 1.309 56.168 54.840 0.032 0.000 0.749 93 L CB -1.300 40.785 42.059 0.043 0.000 0.901 93 L HN 0.319 nan 8.230 nan 0.000 0.433 94 G N 0.247 109.037 108.800 -0.017 0.000 2.446 94 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 94 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 94 G C 1.602 176.463 174.900 -0.064 0.000 1.168 94 G CA 1.520 46.593 45.100 -0.046 0.000 0.771 94 G HN 0.469 nan 8.290 nan 0.000 0.551 95 T N -2.412 112.107 114.554 -0.059 0.000 3.100 95 T HA 0.463 4.813 4.350 0.000 0.000 0.253 95 T C 1.516 176.201 174.700 -0.024 0.000 1.118 95 T CA 1.018 63.084 62.100 -0.056 0.000 1.058 95 T CB 0.003 68.847 68.868 -0.040 0.000 0.953 95 T HN 1.483 nan 8.240 nan 0.000 0.515 96 A N 0.755 123.569 122.820 -0.010 0.000 2.791 96 A HA -0.112 4.208 4.320 0.000 0.000 0.292 96 A C 0.197 177.785 177.584 0.006 0.000 1.487 96 A CA 0.516 52.558 52.037 0.009 0.000 0.760 96 A CB -2.749 16.257 19.000 0.010 0.000 1.031 96 A HN 0.729 nan 8.150 nan 0.000 0.503 97 I N 1.512 122.080 120.570 -0.003 0.000 2.315 97 I HA 0.330 4.501 4.170 0.000 0.000 0.291 97 I C -1.547 174.528 176.117 -0.070 0.000 1.006 97 I CA -2.288 58.991 61.300 -0.035 0.000 1.265 97 I CB 1.216 39.196 38.000 -0.033 0.000 1.387 97 I HN 0.195 nan 8.210 nan 0.000 0.475 98 P HA 0.177 nan 4.420 nan 0.000 0.269 98 P C -1.047 175.737 177.300 -0.861 0.000 1.215 98 P CA 0.176 62.957 63.100 -0.532 0.000 0.780 98 P CB 0.491 31.750 31.700 -0.736 0.000 0.898 99 F N -0.682 118.768 119.950 -0.833 0.000 2.654 99 F HA 0.682 5.209 4.527 0.000 0.000 0.308 99 F C -1.471 174.201 175.800 -0.213 0.000 1.108 99 F CA -1.482 56.189 58.000 -0.548 0.000 0.957 99 F CB 0.820 39.675 39.000 -0.242 0.000 1.309 99 F HN 0.050 nan 8.300 nan 0.000 0.446 100 I N 1.788 122.438 120.570 0.133 0.000 2.433 100 I HA 0.329 4.499 4.170 0.000 0.000 0.292 100 I C -0.626 175.559 176.117 0.114 0.000 1.001 100 I CA -0.712 60.613 61.300 0.042 0.000 1.119 100 I CB 1.986 40.056 38.000 0.117 0.000 1.289 100 I HN 0.766 nan 8.210 nan 0.000 0.438 101 E N 5.843 126.064 120.200 0.035 0.000 2.200 101 E HA 0.447 4.797 4.350 0.000 0.000 0.283 101 E C -1.522 174.984 176.600 -0.156 0.000 1.015 101 E CA -0.524 55.881 56.400 0.008 0.000 0.819 101 E CB 1.533 31.262 29.700 0.048 0.000 1.081 101 E HN 0.331 nan 8.360 nan 0.000 0.397 102 V N 5.475 125.220 119.914 -0.282 0.000 2.513 102 V HA 0.297 4.417 4.120 0.000 0.000 0.299 102 V C -0.436 175.325 176.094 -0.555 0.000 1.035 102 V CA -0.743 61.319 62.300 -0.397 0.000 0.889 102 V CB 1.581 33.073 31.823 -0.551 0.000 0.988 102 V HN 0.686 nan 8.190 nan 0.000 0.440 103 H N 4.466 123.454 119.070 -0.136 0.000 2.529 103 H HA 0.475 5.031 4.556 0.000 0.000 0.348 103 H C 0.776 176.050 175.328 -0.089 0.000 1.079 103 H CA -0.537 55.458 56.048 -0.089 0.000 1.198 103 H CB 2.456 32.196 29.762 -0.037 0.000 1.521 103 H HN 0.499 nan 8.280 nan 0.000 0.514 104 I N 1.070 121.681 120.570 0.069 0.000 2.252 104 I HA -0.165 4.005 4.170 0.000 0.000 0.245 104 I C 1.307 177.475 176.117 0.084 0.000 1.102 104 I CA 1.183 62.528 61.300 0.075 0.000 1.385 104 I CB 0.051 38.137 38.000 0.143 0.000 1.064 104 I HN 0.501 nan 8.210 nan 0.000 0.414 105 T N -1.993 112.613 114.554 0.087 0.000 2.938 105 T HA 0.272 4.622 4.350 0.000 0.000 0.285 105 T C -0.065 174.654 174.700 0.031 0.000 1.028 105 T CA -0.835 61.297 62.100 0.055 0.000 1.005 105 T CB 1.633 70.524 68.868 0.038 0.000 1.157 105 T HN -0.051 nan 8.240 nan 0.000 0.550 106 N N 1.227 119.933 118.700 0.009 0.000 2.402 106 N HA 0.098 4.838 4.740 0.000 0.000 0.252 106 N C 1.420 176.872 175.510 -0.097 0.000 1.118 106 N CA -0.430 52.615 53.050 -0.009 0.000 0.945 106 N CB 0.497 38.994 38.487 0.016 0.000 1.147 106 N HN 0.622 nan 8.380 nan 0.000 0.495 107 V N 1.812 121.590 119.914 -0.226 0.000 2.720 107 V HA -0.167 3.953 4.120 0.000 0.000 0.256 107 V C 1.720 177.543 176.094 -0.451 0.000 1.082 107 V CA 1.264 63.343 62.300 -0.368 0.000 1.101 107 V CB -0.923 30.575 31.823 -0.541 0.000 0.693 107 V HN 0.657 nan 8.190 nan 0.000 0.479 108 H N 0.649 119.564 119.070 -0.258 0.000 2.518 108 H HA -0.065 4.491 4.556 0.000 0.000 0.289 108 H C 2.117 177.303 175.328 -0.237 0.000 1.051 108 H CA 1.744 57.526 56.048 -0.443 0.000 1.280 108 H CB 0.008 29.524 29.762 -0.410 0.000 1.380 108 H HN 0.579 nan 8.280 nan 0.000 0.566 109 Q N 0.210 119.965 119.800 -0.074 0.000 2.444 109 Q HA 0.058 4.398 4.340 0.000 0.000 0.206 109 Q C 0.756 176.741 176.000 -0.025 0.000 0.948 109 Q CA 0.234 56.019 55.803 -0.029 0.000 0.946 109 Q CB 0.572 29.291 28.738 -0.030 0.000 1.027 109 Q HN 0.367 nan 8.270 nan 0.000 0.513 110 R N -0.184 120.291 120.500 -0.042 0.000 3.067 110 R HA 0.265 4.605 4.340 0.000 0.000 0.222 110 R C -0.588 175.630 176.300 -0.137 0.000 1.551 110 R CA -0.857 55.185 56.100 -0.098 0.000 1.034 110 R CB 0.582 30.784 30.300 -0.165 0.000 1.889 110 R HN -0.031 nan 8.270 nan 0.000 0.526 111 E N 2.947 122.947 120.200 -0.333 0.000 2.417 111 E HA -0.012 4.338 4.350 0.000 0.000 0.261 111 E C -1.719 174.494 176.600 -0.646 0.000 1.000 111 E CA -0.971 55.164 56.400 -0.441 0.000 0.919 111 E CB 0.244 29.627 29.700 -0.527 0.000 0.955 111 E HN 0.273 nan 8.360 nan 0.000 0.455 112 P HA -0.303 nan 4.420 nan 0.000 0.226 112 P C 1.202 178.102 177.300 -0.666 0.000 1.154 112 P CA 1.716 64.293 63.100 -0.871 0.000 0.918 112 P CB -0.240 31.226 31.700 -0.390 0.000 0.790 113 F N -0.039 119.716 119.950 -0.325 0.000 2.408 113 F HA -0.034 4.493 4.527 0.000 0.000 0.300 113 F C 2.006 177.590 175.800 -0.359 0.000 1.090 113 F CA 0.684 58.529 58.000 -0.258 0.000 1.427 113 F CB -1.393 37.501 39.000 -0.176 0.000 1.070 113 F HN -0.228 nan 8.300 nan 0.000 0.549 114 R N -0.002 119.933 120.500 -0.942 0.000 2.275 114 R HA 0.013 4.353 4.340 0.000 0.000 0.199 114 R C 1.582 177.691 176.300 -0.317 0.000 0.989 114 R CA 0.851 56.407 56.100 -0.907 0.000 1.016 114 R CB -0.721 29.097 30.300 -0.804 0.000 0.918 114 R HN 0.592 nan 8.270 nan 0.000 0.473 115 H N -0.124 118.743 119.070 -0.337 0.000 2.521 115 H HA 0.014 4.570 4.556 0.000 0.000 0.286 115 H C 0.265 175.572 175.328 -0.034 0.000 1.034 115 H CA -0.120 55.819 56.048 -0.181 0.000 1.278 115 H CB 0.304 30.029 29.762 -0.062 0.000 1.386 115 H HN -0.045 nan 8.280 nan 0.000 0.567 116 Q N 1.513 121.371 119.800 0.097 0.000 2.304 116 Q HA 0.194 4.534 4.340 0.000 0.000 0.260 116 Q C -0.167 175.922 176.000 0.148 0.000 0.965 116 Q CA -0.020 55.821 55.803 0.063 0.000 0.898 116 Q CB 1.742 30.486 28.738 0.011 0.000 1.196 116 Q HN 0.152 nan 8.270 nan 0.000 0.402 117 S N 2.089 117.812 115.700 0.038 0.000 2.557 117 S HA 0.393 4.863 4.470 0.000 0.000 0.291 117 S C -0.418 174.152 174.600 -0.049 0.000 1.116 117 S CA -0.536 57.707 58.200 0.072 0.000 0.992 117 S CB 0.473 63.763 63.200 0.149 0.000 1.028 117 S HN 0.514 nan 8.310 nan 0.000 0.484 118 Y N 3.891 124.269 120.300 0.130 0.000 2.578 118 Y HA 0.264 4.814 4.550 0.000 0.000 0.297 118 Y C 1.391 177.357 175.900 0.111 0.000 1.176 118 Y CA 0.513 58.674 58.100 0.102 0.000 1.315 118 Y CB -0.047 38.457 38.460 0.073 0.000 1.031 118 Y HN 0.582 nan 8.280 nan 0.000 0.524 119 L N -2.585 118.789 121.223 0.253 0.000 2.362 119 L HA -0.024 4.316 4.340 0.000 0.000 0.204 119 L C 2.247 179.296 176.870 0.298 0.000 1.060 119 L CA 0.424 55.453 54.840 0.314 0.000 0.827 119 L CB -0.583 41.666 42.059 0.316 0.000 1.027 119 L HN -0.093 nan 8.230 nan 0.000 0.474 120 S N 1.074 116.884 115.700 0.184 0.000 2.381 120 S HA -0.241 4.229 4.470 0.000 0.000 0.230 120 S C 1.510 176.140 174.600 0.051 0.000 1.052 120 S CA 2.059 60.317 58.200 0.098 0.000 1.068 120 S CB -0.566 62.691 63.200 0.095 0.000 0.918 120 S HN 0.623 nan 8.310 nan 0.000 0.448 121 D N 0.291 120.736 120.400 0.074 0.000 2.348 121 D HA -0.068 4.572 4.640 0.000 0.000 0.216 121 D C 1.223 177.545 176.300 0.036 0.000 0.970 121 D CA 0.620 54.647 54.000 0.045 0.000 0.889 121 D CB -0.053 40.779 40.800 0.054 0.000 0.912 121 D HN 0.277 nan 8.370 nan 0.000 0.524 122 K N 0.252 120.696 120.400 0.073 0.000 2.353 122 K HA 0.291 4.611 4.320 0.000 0.000 0.195 122 K C 0.836 177.307 176.600 -0.215 0.000 1.031 122 K CA -0.109 56.210 56.287 0.053 0.000 1.079 122 K CB 1.131 33.767 32.500 0.227 0.000 0.857 122 K HN 0.137 nan 8.250 nan 0.000 0.535 123 A N 0.935 123.506 122.820 -0.416 0.000 2.332 123 A HA 0.229 4.549 4.320 0.000 0.000 0.258 123 A C 1.569 178.822 177.584 -0.552 0.000 1.087 123 A CA -0.314 51.124 52.037 -0.998 0.000 0.802 123 A CB 0.600 19.206 19.000 -0.657 0.000 1.042 123 A HN -0.085 nan 8.150 nan 0.000 0.489 124 V N 0.551 120.136 119.914 -0.549 0.000 2.407 124 V HA 0.205 4.325 4.120 0.000 0.000 0.245 124 V C 1.291 177.256 176.094 -0.215 0.000 1.041 124 V CA 2.142 64.299 62.300 -0.238 0.000 1.040 124 V CB -1.000 30.782 31.823 -0.069 0.000 0.671 124 V HN 1.114 nan 8.190 nan 0.000 0.455 125 A N -0.984 121.675 122.820 -0.268 0.000 2.564 125 A HA 0.785 5.105 4.320 0.000 0.000 0.288 125 A C -1.435 176.047 177.584 -0.169 0.000 1.164 125 A CA -0.157 51.744 52.037 -0.227 0.000 0.712 125 A CB 2.246 21.057 19.000 -0.316 0.000 1.303 125 A HN 0.488 nan 8.150 nan 0.000 0.418 126 V N 0.732 120.579 119.914 -0.111 0.000 2.612 126 V HA 0.685 4.805 4.120 0.000 0.000 0.301 126 V C -1.663 174.409 176.094 -0.037 0.000 1.059 126 V CA -0.395 61.873 62.300 -0.053 0.000 0.886 126 V CB 0.999 32.828 31.823 0.010 0.000 1.007 126 V HN 0.712 nan 8.190 nan 0.000 0.426 127 I N 7.729 128.269 120.570 -0.051 0.000 2.354 127 I HA 0.700 4.870 4.170 0.000 0.000 0.292 127 I C -0.009 176.114 176.117 0.010 0.000 0.989 127 I CA -0.322 60.954 61.300 -0.040 0.000 1.188 127 I CB 1.418 39.363 38.000 -0.092 0.000 1.342 127 I HN 0.942 nan 8.210 nan 0.000 0.457 128 C N 2.630 121.967 119.300 0.062 0.000 2.994 128 C HA 0.875 5.335 4.460 0.000 0.000 0.305 128 C C 0.937 175.973 174.990 0.075 0.000 1.251 128 C CA -0.042 59.038 59.018 0.103 0.000 1.478 128 C CB 0.953 28.825 27.740 0.220 0.000 1.922 128 C HN 1.185 nan 8.230 nan 0.000 0.472 129 G N 1.345 110.188 108.800 0.071 0.000 2.153 129 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 129 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 129 G C -0.020 174.918 174.900 0.063 0.000 0.994 129 G CA 0.510 45.645 45.100 0.058 0.000 0.698 129 G HN 1.301 nan 8.290 nan 0.000 0.521 130 L N 0.701 121.965 121.223 0.067 0.000 2.611 130 L HA 0.542 4.882 4.340 0.000 0.000 0.229 130 L C 1.743 178.699 176.870 0.143 0.000 1.137 130 L CA 1.808 56.714 54.840 0.110 0.000 0.901 130 L CB -0.423 41.706 42.059 0.117 0.000 1.098 130 L HN 1.531 nan 8.230 nan 0.000 0.456 131 G N -1.458 107.408 108.800 0.110 0.000 2.681 131 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 131 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 131 G C 0.731 175.733 174.900 0.170 0.000 1.353 131 G CA -0.447 44.732 45.100 0.132 0.000 0.872 131 G HN -0.171 nan 8.290 nan 0.000 0.557 132 V N 0.079 120.122 119.914 0.215 0.000 2.469 132 V HA -0.202 3.918 4.120 0.000 0.000 0.251 132 V C 2.289 178.578 176.094 0.324 0.000 1.064 132 V CA 2.985 65.469 62.300 0.307 0.000 1.066 132 V CB -0.929 31.031 31.823 0.229 0.000 0.667 132 V HN 0.671 nan 8.190 nan 0.000 0.461 133 Y N 1.939 122.309 120.300 0.118 0.000 2.298 133 Y HA -0.215 4.335 4.550 0.000 0.000 0.287 133 Y C 2.240 178.183 175.900 0.071 0.000 1.164 133 Y CA 1.283 59.436 58.100 0.089 0.000 1.229 133 Y CB -0.858 37.636 38.460 0.057 0.000 0.977 133 Y HN 0.238 nan 8.280 nan 0.000 0.538 134 G N -1.093 107.717 108.800 0.016 0.000 2.469 134 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 134 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 134 G C 1.371 176.148 174.900 -0.205 0.000 1.136 134 G CA 1.312 46.317 45.100 -0.158 0.000 0.759 134 G HN 0.519 nan 8.290 nan 0.000 0.562 135 Y N 1.071 121.338 120.300 -0.055 0.000 2.200 135 Y HA -0.058 4.493 4.550 0.000 0.000 0.290 135 Y C 3.317 179.162 175.900 -0.092 0.000 1.137 135 Y CA 1.610 59.682 58.100 -0.046 0.000 1.163 135 Y CB -0.615 37.842 38.460 -0.005 0.000 0.988 135 Y HN 0.128 nan 8.280 nan 0.000 0.518 136 T N -0.249 114.312 114.554 0.011 0.000 2.746 136 T HA -0.206 4.144 4.350 0.000 0.000 0.267 136 T C 2.207 176.782 174.700 -0.208 0.000 1.039 136 T CA 1.341 63.393 62.100 -0.081 0.000 1.142 136 T CB -0.592 68.243 68.868 -0.056 0.000 0.866 136 T HN 0.429 nan 8.240 nan 0.000 0.444 137 A N 1.402 123.964 122.820 -0.429 0.000 1.897 137 A HA 0.290 4.610 4.320 0.000 0.000 0.215 137 A C 2.656 180.167 177.584 -0.121 0.000 1.181 137 A CA 1.575 53.414 52.037 -0.330 0.000 0.620 137 A CB -1.070 17.667 19.000 -0.439 0.000 0.821 137 A HN 0.487 nan 8.150 nan 0.000 0.443 138 A N -0.043 122.713 122.820 -0.107 0.000 1.940 138 A HA -0.103 4.217 4.320 0.000 0.000 0.219 138 A C 2.069 179.639 177.584 -0.023 0.000 1.176 138 A CA 1.593 53.609 52.037 -0.036 0.000 0.631 138 A CB -0.604 18.384 19.000 -0.020 0.000 0.814 138 A HN 0.500 nan 8.150 nan 0.000 0.446 139 I N -0.777 119.779 120.570 -0.023 0.000 2.315 139 I HA -0.176 3.994 4.170 0.000 0.000 0.248 139 I C 2.494 178.574 176.117 -0.062 0.000 1.117 139 I CA 0.974 62.253 61.300 -0.035 0.000 1.404 139 I CB -0.252 37.752 38.000 0.007 0.000 1.071 139 I HN 0.210 nan 8.210 nan 0.000 0.419 140 E N 0.439 120.613 120.200 -0.042 0.000 2.049 140 E HA -0.292 4.058 4.350 0.000 0.000 0.198 140 E C 2.054 178.621 176.600 -0.054 0.000 1.007 140 E CA 1.751 58.130 56.400 -0.035 0.000 0.809 140 E CB -0.598 29.095 29.700 -0.011 0.000 0.749 140 E HN 0.528 nan 8.360 nan 0.000 0.450 141 Y N 0.897 121.116 120.300 -0.135 0.000 2.128 141 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 141 Y C 2.230 177.984 175.900 -0.242 0.000 1.154 141 Y CA 2.071 60.096 58.100 -0.125 0.000 1.149 141 Y CB -0.561 37.840 38.460 -0.098 0.000 0.976 141 Y HN 0.057 nan 8.280 nan 0.000 0.505 142 A N 0.425 123.064 122.820 -0.303 0.000 1.884 142 A HA -0.247 4.073 4.320 0.000 0.000 0.219 142 A C 2.153 179.456 177.584 -0.469 0.000 1.197 142 A CA 2.288 53.817 52.037 -0.847 0.000 0.637 142 A CB -1.333 17.255 19.000 -0.686 0.000 0.827 142 A HN 0.555 nan 8.150 nan 0.000 0.450 143 L N -0.948 120.125 121.223 -0.249 0.000 2.610 143 L HA -0.019 4.321 4.340 0.000 0.000 0.232 143 L C 0.086 176.886 176.870 -0.117 0.000 1.149 143 L CA 0.398 55.154 54.840 -0.140 0.000 0.872 143 L CB -0.366 41.642 42.059 -0.084 0.000 0.992 143 L HN 0.376 nan 8.230 nan 0.000 0.447 144 N N -0.939 117.658 118.700 -0.172 0.000 2.699 144 N HA 0.129 4.869 4.740 0.000 0.000 0.317 144 N C -1.027 174.379 175.510 -0.174 0.000 1.661 144 N CA -0.280 52.676 53.050 -0.157 0.000 0.979 144 N CB 0.355 38.739 38.487 -0.172 0.000 1.329 144 N HN 0.099 nan 8.380 nan 0.000 0.497 145 Y N 1.163 121.321 120.300 -0.238 0.000 2.341 145 Y HA 0.216 4.766 4.550 0.000 0.000 0.338 145 Y C -0.405 175.473 175.900 -0.037 0.000 0.965 145 Y CA -0.886 57.117 58.100 -0.161 0.000 1.108 145 Y CB 0.916 39.321 38.460 -0.091 0.000 1.180 145 Y HN 0.101 nan 8.280 nan 0.000 0.458 146 Q N 4.725 124.356 119.800 -0.282 0.000 2.363 146 Q HA -0.246 4.094 4.340 0.000 0.000 0.294 146 Q C -0.024 175.988 176.000 0.020 0.000 1.219 146 Q CA 0.838 56.502 55.803 -0.232 0.000 0.955 146 Q CB -1.126 27.278 28.738 -0.557 0.000 1.056 146 Q HN 0.884 nan 8.270 nan 0.000 0.297 147 L N 0.000 121.229 121.223 0.011 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.866 54.840 0.044 0.000 0.813 147 L CB 0.000 42.068 42.059 0.015 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502