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_G DATA FIRST_RESID 0 DATA SEQUENCE LVKKVLLING PNLNLLGTRX XXXYGTTSLS DIEQAAIEQA KLKNNDSEVL DATA SEQUENCE VFQSNTEGFI IDRIHEAKRQ GVGFVVINAG AYTHTSVGIR DALLGTAIPF DATA SEQUENCE IEVHITNVHQ REPFRHQSYL SDKAVAVICG LGVYGYTAAI EYALNYQ 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 0.000 176.895 176.870 0.041 0.000 1.165 0 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 0 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 1 V N 2.016 121.965 119.914 0.057 0.000 2.472 1 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 1 V C 0.672 176.795 176.094 0.048 0.000 1.037 1 V CA -0.157 62.194 62.300 0.086 0.000 0.908 1 V CB 1.652 33.560 31.823 0.141 0.000 0.985 1 V HN 0.901 nan 8.190 nan 0.000 0.454 2 K N 3.272 123.704 120.400 0.054 0.000 2.350 2 K HA 0.280 4.600 4.320 -0.000 0.000 0.196 2 K C 0.592 177.219 176.600 0.045 0.000 1.084 2 K CA -0.162 56.148 56.287 0.038 0.000 0.967 2 K CB 0.541 33.060 32.500 0.033 0.000 0.950 2 K HN 0.322 nan 8.250 nan 0.000 0.512 3 K N 1.841 122.278 120.400 0.063 0.000 2.367 3 K HA 0.323 4.643 4.320 -0.000 0.000 0.263 3 K C -1.732 174.923 176.600 0.092 0.000 1.000 3 K CA -0.552 55.774 56.287 0.064 0.000 0.891 3 K CB 1.962 34.496 32.500 0.056 0.000 1.117 3 K HN -0.002 nan 8.250 nan 0.000 0.443 4 V N 5.029 124.996 119.914 0.088 0.000 2.555 4 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 4 V C -1.052 175.109 176.094 0.111 0.000 1.038 4 V CA -1.055 61.319 62.300 0.124 0.000 0.887 4 V CB 1.637 33.519 31.823 0.098 0.000 0.991 4 V HN 0.580 nan 8.190 nan 0.000 0.434 5 L N 5.875 127.175 121.223 0.129 0.000 2.287 5 L HA 0.589 4.929 4.340 -0.000 0.000 0.287 5 L C -0.724 176.224 176.870 0.131 0.000 1.022 5 L CA -0.321 54.584 54.840 0.108 0.000 0.814 5 L CB 1.286 43.393 42.059 0.080 0.000 1.217 5 L HN 0.594 nan 8.230 nan 0.000 0.420 6 L N 6.984 128.279 121.223 0.121 0.000 2.261 6 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 6 L C -0.612 176.343 176.870 0.141 0.000 1.059 6 L CA 0.308 55.224 54.840 0.127 0.000 0.816 6 L CB 0.193 42.297 42.059 0.075 0.000 1.191 6 L HN 0.484 nan 8.230 nan 0.000 0.431 7 I N 4.864 125.527 120.570 0.156 0.000 2.404 7 I HA 0.340 4.510 4.170 -0.000 0.000 0.293 7 I C -0.411 175.793 176.117 0.146 0.000 0.992 7 I CA -0.644 60.766 61.300 0.183 0.000 1.149 7 I CB 1.629 39.729 38.000 0.167 0.000 1.315 7 I HN 0.616 nan 8.210 nan 0.000 0.446 8 N N 2.960 121.722 118.700 0.103 0.000 2.321 8 N HA 0.524 5.264 4.740 -0.000 0.000 0.299 8 N C 0.172 175.711 175.510 0.049 0.000 1.048 8 N CA -0.336 52.760 53.050 0.077 0.000 0.836 8 N CB 2.178 40.683 38.487 0.029 0.000 1.269 8 N HN 0.746 nan 8.380 nan 0.000 0.486 9 G N 1.130 109.960 108.800 0.050 0.000 2.531 9 G HA2 0.357 4.317 3.960 -0.000 0.000 0.253 9 G HA3 0.357 4.317 3.960 -0.000 0.000 0.253 9 G C -2.450 172.411 174.900 -0.065 0.000 1.439 9 G CA -0.794 44.320 45.100 0.023 0.000 1.056 9 G HN 0.317 nan 8.290 nan 0.000 0.555 10 P HA 0.119 nan 4.420 nan 0.000 0.272 10 P C -0.049 177.171 177.300 -0.133 0.000 1.223 10 P CA -0.031 62.939 63.100 -0.217 0.000 0.784 10 P CB 0.845 32.264 31.700 -0.468 0.000 0.923 11 N N -0.415 118.233 118.700 -0.087 0.000 2.885 11 N HA -0.193 4.546 4.740 -0.000 0.000 0.215 11 N C 1.195 176.690 175.510 -0.024 0.000 0.893 11 N CA 1.258 54.279 53.050 -0.047 0.000 1.147 11 N CB -1.850 36.613 38.487 -0.040 0.000 0.967 11 N HN 0.343 nan 8.380 nan 0.000 0.601 12 L N 2.282 123.493 121.223 -0.021 0.000 2.349 12 L HA -0.126 4.214 4.340 -0.000 0.000 0.220 12 L C 2.018 178.879 176.870 -0.015 0.000 1.130 12 L CA 1.582 56.424 54.840 0.002 0.000 0.791 12 L CB -0.480 41.591 42.059 0.021 0.000 0.918 12 L HN 0.408 nan 8.230 nan 0.000 0.444 13 N N 0.188 118.868 118.700 -0.033 0.000 2.571 13 N HA -0.138 4.602 4.740 -0.000 0.000 0.189 13 N C 1.328 176.823 175.510 -0.025 0.000 1.154 13 N CA 0.802 53.828 53.050 -0.039 0.000 0.907 13 N CB -0.061 38.396 38.487 -0.049 0.000 0.977 13 N HN 0.435 nan 8.380 nan 0.000 0.449 14 L N 1.124 122.338 121.223 -0.014 0.000 2.628 14 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 14 L C 0.741 177.612 176.870 0.000 0.000 1.137 14 L CA -0.282 54.554 54.840 -0.007 0.000 0.909 14 L CB -0.024 42.033 42.059 -0.002 0.000 1.137 14 L HN 0.176 nan 8.230 nan 0.000 0.470 15 L N -1.754 119.471 121.223 0.003 0.000 2.418 15 L HA 0.636 4.976 4.340 -0.000 0.000 0.265 15 L C 0.205 177.071 176.870 -0.006 0.000 1.143 15 L CA -0.253 54.594 54.840 0.011 0.000 0.809 15 L CB 0.743 42.823 42.059 0.034 0.000 1.124 15 L HN -0.022 nan 8.230 nan 0.000 0.456 16 G N 0.875 109.666 108.800 -0.015 0.000 2.873 16 G HA2 0.425 4.385 3.960 -0.000 0.000 0.340 16 G HA3 0.425 4.385 3.960 -0.000 0.000 0.340 16 G C 0.468 175.345 174.900 -0.039 0.000 1.171 16 G CA -0.257 44.834 45.100 -0.016 0.000 1.113 16 G HN 0.822 nan 8.290 nan 0.000 0.471 17 T N 0.322 114.863 114.554 -0.022 0.000 3.086 17 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 17 T C 1.098 175.785 174.700 -0.022 0.000 1.074 17 T CA 0.067 62.152 62.100 -0.026 0.000 0.988 17 T CB 0.658 69.517 68.868 -0.015 0.000 0.988 17 T HN 0.377 nan 8.240 nan 0.000 0.530 24 G N 0.687 109.425 108.800 -0.103 0.000 2.513 24 G HA2 0.373 4.333 3.960 -0.000 0.000 0.317 24 G HA3 0.373 4.333 3.960 -0.000 0.000 0.317 24 G C 0.733 175.581 174.900 -0.087 0.000 1.277 24 G CA -0.147 44.877 45.100 -0.127 0.000 0.955 24 G HN 0.420 nan 8.290 nan 0.000 0.484 25 T N -0.875 113.617 114.554 -0.103 0.000 3.121 25 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 25 T C 1.013 175.691 174.700 -0.038 0.000 1.209 25 T CA 1.145 63.201 62.100 -0.074 0.000 1.075 25 T CB -0.840 67.989 68.868 -0.065 0.000 0.792 25 T HN 0.327 nan 8.240 nan 0.000 0.621 26 T N 3.653 118.196 114.554 -0.019 0.000 2.750 26 T HA 0.373 4.723 4.350 -0.000 0.000 0.286 26 T C 0.750 175.446 174.700 -0.007 0.000 0.911 26 T CA -0.130 61.969 62.100 -0.002 0.000 1.130 26 T CB 0.420 69.303 68.868 0.025 0.000 0.873 26 T HN 0.699 nan 8.240 nan 0.000 0.536 27 S N 3.498 119.186 115.700 -0.019 0.000 2.655 27 S HA 0.322 4.792 4.470 -0.000 0.000 0.265 27 S C 1.330 175.905 174.600 -0.041 0.000 1.240 27 S CA -0.952 57.231 58.200 -0.027 0.000 0.986 27 S CB 0.597 63.779 63.200 -0.030 0.000 0.985 27 S HN 0.453 nan 8.310 nan 0.000 0.562 28 L N 1.487 122.680 121.223 -0.051 0.000 2.072 28 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 28 L C 2.666 179.482 176.870 -0.091 0.000 1.079 28 L CA 2.433 57.223 54.840 -0.082 0.000 0.752 28 L CB -1.489 40.526 42.059 -0.074 0.000 0.906 28 L HN 0.999 nan 8.230 nan 0.000 0.436 29 S N -0.439 115.222 115.700 -0.064 0.000 2.359 29 S HA -0.284 4.186 4.470 -0.000 0.000 0.223 29 S C 1.827 176.393 174.600 -0.057 0.000 1.039 29 S CA 1.814 59.980 58.200 -0.056 0.000 1.042 29 S CB -0.744 62.432 63.200 -0.040 0.000 0.915 29 S HN 0.622 nan 8.310 nan 0.000 0.439 30 D N 1.261 121.632 120.400 -0.048 0.000 2.133 30 D HA -0.117 4.523 4.640 -0.000 0.000 0.192 30 D C 1.916 178.184 176.300 -0.054 0.000 1.001 30 D CA 1.709 55.685 54.000 -0.039 0.000 0.844 30 D CB -0.511 40.274 40.800 -0.026 0.000 0.944 30 D HN 0.540 nan 8.370 nan 0.000 0.447 31 I N 0.909 121.421 120.570 -0.097 0.000 2.252 31 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 31 I C 2.291 178.306 176.117 -0.169 0.000 1.102 31 I CA 1.002 62.201 61.300 -0.167 0.000 1.385 31 I CB -0.203 37.590 38.000 -0.346 0.000 1.064 31 I HN 0.014 nan 8.210 nan 0.000 0.414 32 E N 0.376 120.488 120.200 -0.147 0.000 2.051 32 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 32 E C 2.248 178.815 176.600 -0.056 0.000 0.991 32 E CA 0.966 57.305 56.400 -0.102 0.000 0.799 32 E CB -0.111 29.542 29.700 -0.079 0.000 0.748 32 E HN 0.455 nan 8.360 nan 0.000 0.449 33 Q N 0.363 120.137 119.800 -0.044 0.000 2.050 33 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 33 Q C 2.331 178.323 176.000 -0.013 0.000 0.980 33 Q CA 1.401 57.191 55.803 -0.022 0.000 0.840 33 Q CB -0.542 28.186 28.738 -0.017 0.000 0.898 33 Q HN 0.270 nan 8.270 nan 0.000 0.424 34 A N 1.241 124.052 122.820 -0.015 0.000 1.927 34 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 34 A C 2.311 179.900 177.584 0.008 0.000 1.185 34 A CA 2.398 54.437 52.037 0.004 0.000 0.639 34 A CB -0.716 18.292 19.000 0.013 0.000 0.820 34 A HN 0.402 nan 8.150 nan 0.000 0.451 35 A N -0.512 122.304 122.820 -0.007 0.000 1.840 35 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 35 A C 2.036 179.626 177.584 0.011 0.000 1.198 35 A CA 1.298 53.338 52.037 0.005 0.000 0.608 35 A CB -0.679 18.314 19.000 -0.012 0.000 0.839 35 A HN 0.420 nan 8.150 nan 0.000 0.443 36 I N 0.112 120.685 120.570 0.005 0.000 2.147 36 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 36 I C 2.504 178.627 176.117 0.011 0.000 1.059 36 I CA 1.911 63.217 61.300 0.009 0.000 1.320 36 I CB -0.117 37.886 38.000 0.005 0.000 1.021 36 I HN 0.310 nan 8.210 nan 0.000 0.415 37 E N -0.254 119.952 120.200 0.010 0.000 2.072 37 E HA -0.228 4.122 4.350 -0.000 0.000 0.190 37 E C 2.059 178.668 176.600 0.016 0.000 0.982 37 E CA 0.841 57.249 56.400 0.012 0.000 0.803 37 E CB -0.330 29.378 29.700 0.012 0.000 0.755 37 E HN 0.563 nan 8.360 nan 0.000 0.453 38 Q N 0.290 120.102 119.800 0.020 0.000 2.096 38 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 38 Q C 1.983 177.993 176.000 0.016 0.000 0.993 38 Q CA 2.109 57.926 55.803 0.023 0.000 0.862 38 Q CB -0.106 28.648 28.738 0.027 0.000 0.915 38 Q HN 0.233 nan 8.270 nan 0.000 0.416 39 A N 0.528 123.357 122.820 0.015 0.000 1.929 39 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 39 A C 1.889 179.480 177.584 0.011 0.000 1.176 39 A CA 1.309 53.354 52.037 0.012 0.000 0.628 39 A CB -0.263 18.746 19.000 0.015 0.000 0.816 39 A HN 0.268 nan 8.150 nan 0.000 0.444 40 K N -0.860 119.547 120.400 0.012 0.000 2.057 40 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 40 K C 1.433 178.039 176.600 0.009 0.000 1.050 40 K CA 1.042 57.335 56.287 0.010 0.000 0.935 40 K CB -0.351 32.155 32.500 0.010 0.000 0.715 40 K HN 0.360 nan 8.250 nan 0.000 0.439 41 L N 1.614 122.844 121.223 0.011 0.000 2.622 41 L HA -0.045 4.295 4.340 -0.000 0.000 0.233 41 L C 1.550 178.426 176.870 0.009 0.000 1.156 41 L CA 1.260 56.107 54.840 0.011 0.000 0.866 41 L CB -0.203 41.865 42.059 0.014 0.000 0.980 41 L HN -0.032 nan 8.230 nan 0.000 0.448 42 K N -0.099 120.305 120.400 0.007 0.000 2.400 42 K HA 0.019 4.339 4.320 -0.000 0.000 0.194 42 K C 0.610 177.212 176.600 0.003 0.000 1.033 42 K CA 0.320 56.610 56.287 0.004 0.000 1.021 42 K CB -0.120 32.381 32.500 0.001 0.000 0.808 42 K HN 0.384 nan 8.250 nan 0.000 0.505 43 N N 2.347 121.050 118.700 0.005 0.000 2.714 43 N HA -0.197 4.543 4.740 -0.000 0.000 0.253 43 N C -0.668 174.844 175.510 0.003 0.000 1.024 43 N CA 1.048 54.100 53.050 0.004 0.000 0.726 43 N CB -1.762 36.728 38.487 0.004 0.000 0.908 43 N HN 0.566 nan 8.380 nan 0.000 0.542 44 N N -0.485 118.217 118.700 0.004 0.000 2.297 44 N HA 0.036 4.776 4.740 -0.000 0.000 0.244 44 N C -1.274 174.240 175.510 0.006 0.000 1.412 44 N CA 0.168 53.221 53.050 0.004 0.000 0.837 44 N CB -0.030 38.458 38.487 0.001 0.000 1.336 44 N HN 0.102 nan 8.380 nan 0.000 0.508 45 D N 0.722 121.127 120.400 0.007 0.000 2.697 45 D HA -0.142 4.498 4.640 -0.000 0.000 0.235 45 D C -0.603 175.704 176.300 0.012 0.000 1.167 45 D CA 1.117 55.123 54.000 0.010 0.000 0.656 45 D CB -1.705 39.101 40.800 0.010 0.000 1.025 45 D HN 0.429 nan 8.370 nan 0.000 0.419 46 S N 0.101 115.808 115.700 0.012 0.000 2.632 46 S HA 0.524 4.994 4.470 -0.000 0.000 0.267 46 S C 0.360 174.971 174.600 0.018 0.000 1.276 46 S CA -0.737 57.472 58.200 0.015 0.000 0.998 46 S CB 2.377 65.582 63.200 0.009 0.000 0.953 46 S HN 0.403 nan 8.310 nan 0.000 0.547 47 E N 0.232 120.446 120.200 0.024 0.000 2.321 47 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 47 E C -2.079 174.541 176.600 0.033 0.000 0.902 47 E CA -0.500 55.915 56.400 0.026 0.000 0.758 47 E CB 1.547 31.263 29.700 0.027 0.000 1.213 47 E HN 0.345 nan 8.360 nan 0.000 0.426 48 V N 5.751 125.684 119.914 0.032 0.000 2.378 48 V HA 0.348 4.468 4.120 -0.000 0.000 0.288 48 V C -0.097 176.023 176.094 0.043 0.000 1.016 48 V CA -0.559 61.766 62.300 0.041 0.000 0.840 48 V CB 1.063 32.909 31.823 0.038 0.000 0.994 48 V HN 0.628 nan 8.190 nan 0.000 0.431 49 L N 6.019 127.273 121.223 0.053 0.000 2.418 49 L HA 0.694 5.034 4.340 -0.000 0.000 0.265 49 L C -0.068 176.847 176.870 0.074 0.000 1.143 49 L CA -0.618 54.256 54.840 0.057 0.000 0.809 49 L CB 1.452 43.543 42.059 0.053 0.000 1.124 49 L HN 0.546 nan 8.230 nan 0.000 0.456 50 V N -0.310 119.655 119.914 0.085 0.000 2.735 50 V HA 0.702 4.822 4.120 -0.000 0.000 0.310 50 V C -1.196 175.011 176.094 0.189 0.000 1.061 50 V CA -0.689 61.670 62.300 0.099 0.000 0.913 50 V CB 1.949 33.794 31.823 0.036 0.000 1.005 50 V HN 0.599 nan 8.190 nan 0.000 0.428 51 F N 2.709 122.662 119.950 0.005 0.000 2.628 51 F HA 0.735 5.262 4.527 -0.000 0.000 0.309 51 F C -0.972 174.840 175.800 0.019 0.000 1.108 51 F CA -0.123 57.884 58.000 0.012 0.000 0.971 51 F CB 2.117 41.127 39.000 0.017 0.000 1.279 51 F HN 0.866 nan 8.300 nan 0.000 0.441 52 Q N 3.896 123.177 119.800 -0.866 0.000 2.345 52 Q HA 0.623 4.963 4.340 -0.000 0.000 0.275 52 Q C -1.985 173.586 176.000 -0.715 0.000 1.063 52 Q CA -0.343 55.132 55.803 -0.547 0.000 0.819 52 Q CB 2.510 31.094 28.738 -0.256 0.000 1.356 52 Q HN 0.805 nan 8.270 nan 0.000 0.418 53 S N 2.062 117.582 115.700 -0.301 0.000 2.550 53 S HA 0.478 4.948 4.470 -0.000 0.000 0.270 53 S C -0.509 174.111 174.600 0.033 0.000 1.145 53 S CA -0.434 57.716 58.200 -0.083 0.000 0.852 53 S CB 1.028 64.323 63.200 0.159 0.000 1.119 53 S HN 0.692 nan 8.310 nan 0.000 0.465 54 N N 1.040 119.767 118.700 0.044 0.000 2.299 54 N HA 0.120 4.860 4.740 -0.000 0.000 0.187 54 N C -0.396 175.199 175.510 0.141 0.000 1.099 54 N CA 0.371 53.439 53.050 0.030 0.000 0.867 54 N CB 0.568 39.049 38.487 -0.010 0.000 0.974 54 N HN 0.459 nan 8.380 nan 0.000 0.477 55 T N 0.922 115.535 114.554 0.099 0.000 2.733 55 T HA 0.092 4.442 4.350 -0.000 0.000 0.294 55 T C 1.280 175.969 174.700 -0.018 0.000 0.956 55 T CA -0.395 61.654 62.100 -0.085 0.000 0.987 55 T CB 2.349 70.802 68.868 -0.692 0.000 0.920 55 T HN 0.144 nan 8.240 nan 0.000 0.470 56 E N 3.655 123.749 120.200 -0.177 0.000 2.048 56 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 56 E C 2.346 178.836 176.600 -0.183 0.000 1.021 56 E CA 1.817 57.961 56.400 -0.427 0.000 0.825 56 E CB -0.439 28.737 29.700 -0.874 0.000 0.756 56 E HN 0.848 nan 8.360 nan 0.000 0.454 57 G N 0.499 109.186 108.800 -0.189 0.000 2.556 57 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 57 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 57 G C 1.317 176.302 174.900 0.143 0.000 1.156 57 G CA 1.230 46.296 45.100 -0.057 0.000 0.766 57 G HN 0.267 nan 8.290 nan 0.000 0.583 58 F N 0.848 120.787 119.950 -0.018 0.000 2.186 58 F HA 0.129 4.656 4.527 -0.000 0.000 0.299 58 F C 2.743 178.570 175.800 0.044 0.000 1.090 58 F CA -0.208 57.813 58.000 0.035 0.000 1.307 58 F CB -0.882 38.207 39.000 0.147 0.000 1.019 58 F HN 0.119 nan 8.300 nan 0.000 0.489 59 I N -0.388 120.363 120.570 0.301 0.000 2.286 59 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 59 I C 2.318 178.433 176.117 -0.003 0.000 1.115 59 I CA 1.156 62.576 61.300 0.199 0.000 1.392 59 I CB -0.467 37.661 38.000 0.214 0.000 1.065 59 I HN 0.038 nan 8.210 nan 0.000 0.418 60 I N 0.684 121.223 120.570 -0.051 0.000 2.142 60 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 60 I C 2.183 178.074 176.117 -0.377 0.000 1.078 60 I CA 1.413 62.607 61.300 -0.177 0.000 1.343 60 I CB -0.545 37.354 38.000 -0.170 0.000 1.046 60 I HN 0.195 nan 8.210 nan 0.000 0.405 61 D N 0.640 120.859 120.400 -0.302 0.000 2.126 61 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 61 D C 2.200 178.326 176.300 -0.290 0.000 1.001 61 D CA 1.417 55.222 54.000 -0.325 0.000 0.841 61 D CB -0.386 40.303 40.800 -0.185 0.000 0.949 61 D HN 0.094 nan 8.370 nan 0.000 0.446 62 R N 0.690 120.994 120.500 -0.326 0.000 2.091 62 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 62 R C 2.319 178.480 176.300 -0.232 0.000 1.136 62 R CA 0.927 56.760 56.100 -0.445 0.000 0.959 62 R CB -0.704 29.093 30.300 -0.839 0.000 0.856 62 R HN 0.278 nan 8.270 nan 0.000 0.437 63 I N -0.897 119.595 120.570 -0.130 0.000 2.286 63 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 63 I C 1.968 178.138 176.117 0.088 0.000 1.104 63 I CA 1.431 62.721 61.300 -0.017 0.000 1.397 63 I CB -0.468 37.534 38.000 0.004 0.000 1.072 63 I HN 0.363 nan 8.210 nan 0.000 0.417 64 H N 0.050 119.066 119.070 -0.089 0.000 2.319 64 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 64 H C 2.183 177.467 175.328 -0.073 0.000 1.092 64 H CA 1.335 57.341 56.048 -0.070 0.000 1.302 64 H CB 0.035 29.761 29.762 -0.060 0.000 1.373 64 H HN 0.252 nan 8.280 nan 0.000 0.497 65 E N 1.546 121.760 120.200 0.023 0.000 2.077 65 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 65 E C 2.390 178.970 176.600 -0.033 0.000 0.989 65 E CA 1.234 57.612 56.400 -0.036 0.000 0.800 65 E CB -0.297 29.339 29.700 -0.108 0.000 0.746 65 E HN 0.403 nan 8.360 nan 0.000 0.452 66 A N 0.703 123.497 122.820 -0.043 0.000 1.892 66 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 66 A C 2.182 179.764 177.584 -0.003 0.000 1.188 66 A CA 2.348 54.372 52.037 -0.023 0.000 0.631 66 A CB -0.729 18.258 19.000 -0.022 0.000 0.822 66 A HN 0.225 nan 8.150 nan 0.000 0.447 67 K N -0.091 120.309 120.400 -0.000 0.000 2.032 67 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 67 K C 2.139 178.738 176.600 -0.001 0.000 1.048 67 K CA 1.820 58.106 56.287 -0.002 0.000 0.927 67 K CB -0.344 32.145 32.500 -0.017 0.000 0.712 67 K HN 0.478 nan 8.250 nan 0.000 0.441 68 R N 0.046 120.545 120.500 -0.002 0.000 2.127 68 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 68 R C 2.039 178.338 176.300 -0.002 0.000 1.134 68 R CA 1.758 57.856 56.100 -0.004 0.000 0.975 68 R CB -0.108 30.189 30.300 -0.005 0.000 0.865 68 R HN 0.451 nan 8.270 nan 0.000 0.447 69 Q N -0.838 118.961 119.800 -0.002 0.000 2.403 69 Q HA 0.119 4.459 4.340 -0.000 0.000 0.203 69 Q C 0.690 176.697 176.000 0.012 0.000 0.932 69 Q CA 0.448 56.252 55.803 0.002 0.000 0.945 69 Q CB 0.938 29.675 28.738 -0.002 0.000 1.045 69 Q HN 0.468 nan 8.270 nan 0.000 0.511 70 G N 1.390 110.199 108.800 0.015 0.000 2.198 70 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 70 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 70 G C 0.139 175.062 174.900 0.038 0.000 1.042 70 G CA -0.066 45.049 45.100 0.025 0.000 0.791 70 G HN 0.232 nan 8.290 nan 0.000 0.502 71 V N 0.090 120.026 119.914 0.037 0.000 2.599 71 V HA 0.383 4.503 4.120 -0.000 0.000 0.300 71 V C 1.896 178.036 176.094 0.077 0.000 1.034 71 V CA 1.443 63.777 62.300 0.057 0.000 1.115 71 V CB 1.257 33.109 31.823 0.047 0.000 0.934 71 V HN 0.617 nan 8.190 nan 0.000 0.485 72 G N 3.908 112.777 108.800 0.115 0.000 2.603 72 G HA2 0.091 4.051 3.960 -0.000 0.000 0.214 72 G HA3 0.091 4.051 3.960 -0.000 0.000 0.214 72 G C -0.084 174.956 174.900 0.233 0.000 1.140 72 G CA 0.303 45.500 45.100 0.162 0.000 0.800 72 G HN 0.490 nan 8.290 nan 0.000 0.533 73 F N -1.055 118.913 119.950 0.029 0.000 2.688 73 F HA 0.532 5.059 4.527 -0.000 0.000 0.308 73 F C -1.446 174.377 175.800 0.038 0.000 1.117 73 F CA -0.885 57.117 58.000 0.003 0.000 0.976 73 F CB 1.896 40.881 39.000 -0.025 0.000 1.291 73 F HN -0.151 nan 8.300 nan 0.000 0.439 74 V N 4.504 124.463 119.914 0.075 0.000 2.604 74 V HA 0.608 4.728 4.120 -0.000 0.000 0.305 74 V C -1.093 175.180 176.094 0.298 0.000 1.043 74 V CA -0.827 61.576 62.300 0.172 0.000 0.888 74 V CB 1.924 33.775 31.823 0.047 0.000 0.995 74 V HN 0.522 nan 8.190 nan 0.000 0.429 75 V N 6.369 126.449 119.914 0.276 0.000 2.357 75 V HA 0.561 4.681 4.120 -0.000 0.000 0.284 75 V C -0.405 175.805 176.094 0.193 0.000 1.018 75 V CA -0.399 62.053 62.300 0.253 0.000 0.841 75 V CB 1.517 33.483 31.823 0.239 0.000 0.991 75 V HN 0.729 nan 8.190 nan 0.000 0.437 76 I N 4.707 125.368 120.570 0.151 0.000 2.533 76 I HA 0.566 4.736 4.170 -0.000 0.000 0.290 76 I C -0.872 175.267 176.117 0.036 0.000 1.056 76 I CA -0.402 60.956 61.300 0.097 0.000 1.057 76 I CB 1.980 39.990 38.000 0.017 0.000 1.240 76 I HN 0.593 nan 8.210 nan 0.000 0.423 77 N N 6.109 124.849 118.700 0.066 0.000 2.626 77 N HA 0.414 5.154 4.740 -0.000 0.000 0.242 77 N C 0.077 175.596 175.510 0.015 0.000 1.005 77 N CA -0.281 52.754 53.050 -0.025 0.000 0.905 77 N CB 1.766 40.282 38.487 0.048 0.000 1.128 77 N HN 0.716 nan 8.380 nan 0.000 0.512 78 A N 2.433 125.244 122.820 -0.014 0.000 2.259 78 A HA 0.381 4.700 4.320 -0.000 0.000 0.208 78 A C 1.445 179.045 177.584 0.027 0.000 1.201 78 A CA 0.452 52.517 52.037 0.046 0.000 0.824 78 A CB -1.045 17.994 19.000 0.065 0.000 0.838 78 A HN 0.904 nan 8.150 nan 0.000 0.485 79 G N -0.180 108.633 108.800 0.022 0.000 2.661 79 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.327 79 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.327 79 G C 1.514 176.431 174.900 0.027 0.000 1.320 79 G CA 1.520 46.642 45.100 0.036 0.000 0.997 79 G HN 1.476 nan 8.290 nan 0.000 0.543 80 A N -1.780 121.037 122.820 -0.005 0.000 1.927 80 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 80 A C 2.226 179.894 177.584 0.141 0.000 1.185 80 A CA 2.824 54.925 52.037 0.108 0.000 0.639 80 A CB -0.726 18.275 19.000 0.002 0.000 0.820 80 A HN 0.951 nan 8.150 nan 0.000 0.451 81 Y N 1.224 121.560 120.300 0.060 0.000 2.365 81 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 81 Y C 2.784 178.690 175.900 0.011 0.000 1.162 81 Y CA 1.007 59.131 58.100 0.040 0.000 1.260 81 Y CB -1.904 36.569 38.460 0.022 0.000 0.976 81 Y HN 0.343 nan 8.280 nan 0.000 0.548 82 T N -1.052 113.514 114.554 0.020 0.000 2.721 82 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 82 T C 1.199 175.845 174.700 -0.090 0.000 1.038 82 T CA 2.290 64.313 62.100 -0.129 0.000 1.145 82 T CB -0.420 68.194 68.868 -0.423 0.000 0.858 82 T HN 0.623 nan 8.240 nan 0.000 0.459 83 H N -0.201 119.024 119.070 0.259 0.000 2.592 83 H HA 0.200 4.756 4.556 -0.000 0.000 0.265 83 H C 2.312 177.826 175.328 0.311 0.000 0.955 83 H CA 1.135 57.313 56.048 0.218 0.000 1.175 83 H CB 0.408 30.310 29.762 0.233 0.000 1.433 83 H HN 0.444 nan 8.280 nan 0.000 0.537 84 T N -3.538 111.268 114.554 0.420 0.000 2.975 84 T HA 0.099 4.449 4.350 -0.000 0.000 0.261 84 T C 0.845 175.665 174.700 0.199 0.000 0.984 84 T CA -0.194 62.121 62.100 0.359 0.000 0.911 84 T CB 0.289 69.310 68.868 0.254 0.000 1.127 84 T HN 0.065 nan 8.240 nan 0.000 0.514 85 S N 1.496 117.291 115.700 0.158 0.000 2.466 85 S HA 0.444 4.913 4.470 -0.000 0.000 0.313 85 S C 1.134 175.607 174.600 -0.212 0.000 1.078 85 S CA -0.625 57.527 58.200 -0.079 0.000 1.115 85 S CB 0.382 63.515 63.200 -0.111 0.000 1.006 85 S HN 0.208 nan 8.310 nan 0.000 0.487 86 V N 5.359 125.007 119.914 -0.443 0.000 2.515 86 V HA -0.035 4.085 4.120 -0.000 0.000 0.250 86 V C 2.660 178.625 176.094 -0.215 0.000 1.058 86 V CA 2.205 64.228 62.300 -0.462 0.000 1.064 86 V CB -1.179 30.318 31.823 -0.543 0.000 0.675 86 V HN 0.867 nan 8.190 nan 0.000 0.461 87 G N 0.153 108.844 108.800 -0.183 0.000 2.440 87 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 87 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 87 G C 1.581 176.424 174.900 -0.095 0.000 1.154 87 G CA 1.115 46.141 45.100 -0.124 0.000 0.767 87 G HN 0.498 nan 8.290 nan 0.000 0.552 88 I N 0.249 120.754 120.570 -0.109 0.000 2.315 88 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 88 I C 2.821 178.869 176.117 -0.115 0.000 1.117 88 I CA 1.117 62.359 61.300 -0.097 0.000 1.404 88 I CB -0.166 37.786 38.000 -0.081 0.000 1.071 88 I HN 0.128 nan 8.210 nan 0.000 0.419 89 R N 0.964 121.413 120.500 -0.084 0.000 2.073 89 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 89 R C 1.552 177.832 176.300 -0.033 0.000 1.134 89 R CA 2.128 58.200 56.100 -0.046 0.000 0.952 89 R CB -0.296 30.026 30.300 0.037 0.000 0.850 89 R HN 0.253 nan 8.270 nan 0.000 0.433 90 D N 0.273 120.649 120.400 -0.039 0.000 2.269 90 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 90 D C 1.612 177.902 176.300 -0.016 0.000 0.963 90 D CA 1.150 55.136 54.000 -0.023 0.000 0.864 90 D CB 0.047 40.827 40.800 -0.033 0.000 0.936 90 D HN 0.408 nan 8.370 nan 0.000 0.505 91 A N 0.332 123.150 122.820 -0.005 0.000 1.872 91 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 91 A C 2.261 179.830 177.584 -0.024 0.000 1.187 91 A CA 0.726 52.792 52.037 0.048 0.000 0.614 91 A CB -0.696 18.377 19.000 0.121 0.000 0.826 91 A HN 0.183 nan 8.150 nan 0.000 0.442 92 L N -0.369 120.802 121.223 -0.087 0.000 2.017 92 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 92 L C 2.556 179.428 176.870 0.002 0.000 1.073 92 L CA 1.131 55.908 54.840 -0.104 0.000 0.745 92 L CB -0.667 41.177 42.059 -0.358 0.000 0.894 92 L HN 0.349 nan 8.230 nan 0.000 0.432 93 L N -0.327 120.912 121.223 0.027 0.000 2.042 93 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 93 L C 2.685 179.552 176.870 -0.005 0.000 1.076 93 L CA 1.483 56.344 54.840 0.035 0.000 0.749 93 L CB -1.267 40.816 42.059 0.040 0.000 0.893 93 L HN 0.377 nan 8.230 nan 0.000 0.432 94 G N -0.515 108.263 108.800 -0.037 0.000 2.422 94 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 94 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 94 G C 1.613 176.456 174.900 -0.095 0.000 1.146 94 G CA 1.349 46.401 45.100 -0.080 0.000 0.769 94 G HN 0.475 nan 8.290 nan 0.000 0.547 95 T N -2.953 111.550 114.554 -0.086 0.000 3.037 95 T HA 0.480 4.830 4.350 -0.000 0.000 0.251 95 T C 1.533 176.214 174.700 -0.032 0.000 1.079 95 T CA 1.020 63.076 62.100 -0.074 0.000 1.067 95 T CB 0.172 69.002 68.868 -0.064 0.000 0.948 95 T HN 1.428 nan 8.240 nan 0.000 0.496 96 A N 0.899 123.711 122.820 -0.012 0.000 2.996 96 A HA -0.092 4.228 4.320 -0.000 0.000 0.257 96 A C 0.177 177.767 177.584 0.009 0.000 1.394 96 A CA 0.426 52.469 52.037 0.009 0.000 0.820 96 A CB -2.788 16.217 19.000 0.008 0.000 1.054 96 A HN 0.702 nan 8.150 nan 0.000 0.619 97 I N 1.712 122.283 120.570 0.001 0.000 2.325 97 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 97 I C -1.522 174.555 176.117 -0.067 0.000 1.019 97 I CA -2.141 59.142 61.300 -0.029 0.000 1.302 97 I CB 1.030 39.013 38.000 -0.028 0.000 1.401 97 I HN 0.189 nan 8.210 nan 0.000 0.485 98 P HA 0.143 nan 4.420 nan 0.000 0.269 98 P C -1.040 175.751 177.300 -0.848 0.000 1.209 98 P CA 0.177 62.972 63.100 -0.508 0.000 0.776 98 P CB 0.544 31.842 31.700 -0.669 0.000 0.876 99 F N 0.243 119.733 119.950 -0.765 0.000 2.626 99 F HA 0.723 5.250 4.527 0.000 0.000 0.311 99 F C -1.354 174.292 175.800 -0.258 0.000 1.088 99 F CA -1.494 56.163 58.000 -0.572 0.000 0.949 99 F CB 1.098 39.935 39.000 -0.272 0.000 1.322 99 F HN 0.060 nan 8.300 nan 0.000 0.461 100 I N 1.608 122.259 120.570 0.135 0.000 2.509 100 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 100 I C -0.712 175.505 176.117 0.167 0.000 1.020 100 I CA -0.757 60.585 61.300 0.071 0.000 1.088 100 I CB 2.041 40.098 38.000 0.095 0.000 1.267 100 I HN 0.762 nan 8.210 nan 0.000 0.430 101 E N 5.528 125.780 120.200 0.087 0.000 2.200 101 E HA 0.443 4.793 4.350 -0.000 0.000 0.283 101 E C -1.515 174.996 176.600 -0.149 0.000 1.015 101 E CA -0.469 55.944 56.400 0.021 0.000 0.819 101 E CB 1.495 31.235 29.700 0.067 0.000 1.081 101 E HN 0.334 nan 8.360 nan 0.000 0.397 102 V N 5.406 125.153 119.914 -0.279 0.000 2.513 102 V HA 0.305 4.425 4.120 -0.000 0.000 0.299 102 V C -0.558 175.167 176.094 -0.615 0.000 1.035 102 V CA -0.737 61.326 62.300 -0.395 0.000 0.889 102 V CB 1.742 33.259 31.823 -0.509 0.000 0.988 102 V HN 0.694 nan 8.190 nan 0.000 0.440 103 H N 4.618 123.603 119.070 -0.141 0.000 2.609 103 H HA 0.457 5.013 4.556 -0.000 0.000 0.344 103 H C 0.760 176.025 175.328 -0.106 0.000 1.040 103 H CA -0.504 55.487 56.048 -0.095 0.000 1.216 103 H CB 2.238 31.971 29.762 -0.049 0.000 1.529 103 H HN 0.499 nan 8.280 nan 0.000 0.519 104 I N 1.361 121.944 120.570 0.022 0.000 2.208 104 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 104 I C 1.492 177.650 176.117 0.067 0.000 1.097 104 I CA 1.356 62.678 61.300 0.037 0.000 1.363 104 I CB 0.102 38.168 38.000 0.110 0.000 1.051 104 I HN 0.506 nan 8.210 nan 0.000 0.413 105 T N -1.649 112.952 114.554 0.079 0.000 2.936 105 T HA 0.238 4.588 4.350 -0.000 0.000 0.282 105 T C -0.025 174.693 174.700 0.030 0.000 1.003 105 T CA -0.851 61.280 62.100 0.052 0.000 1.005 105 T CB 1.571 70.461 68.868 0.037 0.000 1.097 105 T HN 0.016 nan 8.240 nan 0.000 0.532 106 N N 1.382 120.090 118.700 0.013 0.000 2.402 106 N HA 0.082 4.822 4.740 -0.000 0.000 0.252 106 N C 0.791 176.254 175.510 -0.077 0.000 1.118 106 N CA -0.294 52.755 53.050 -0.001 0.000 0.945 106 N CB 0.674 39.182 38.487 0.035 0.000 1.147 106 N HN 0.507 nan 8.380 nan 0.000 0.495 107 V N 4.196 123.985 119.914 -0.207 0.000 2.759 107 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 107 V C 0.985 176.883 176.094 -0.327 0.000 1.080 107 V CA 1.681 63.784 62.300 -0.327 0.000 1.101 107 V CB -0.788 30.702 31.823 -0.555 0.000 0.698 107 V HN 0.748 nan 8.190 nan 0.000 0.477 108 H N -0.852 118.158 119.070 -0.101 0.000 2.559 108 H HA 0.006 4.562 4.556 -0.000 0.000 0.273 108 H C 2.091 177.375 175.328 -0.074 0.000 1.000 108 H CA 0.761 56.682 56.048 -0.212 0.000 1.195 108 H CB 0.085 29.674 29.762 -0.290 0.000 1.368 108 H HN 0.493 nan 8.280 nan 0.000 0.592 109 Q N -0.179 119.632 119.800 0.019 0.000 2.425 109 Q HA 0.126 4.466 4.340 -0.000 0.000 0.204 109 Q C 0.597 176.602 176.000 0.008 0.000 0.933 109 Q CA 0.224 56.039 55.803 0.020 0.000 0.939 109 Q CB 0.652 29.388 28.738 -0.004 0.000 1.044 109 Q HN 0.382 nan 8.270 nan 0.000 0.513 110 R N 0.067 120.560 120.500 -0.011 0.000 2.893 110 R HA 0.287 4.627 4.340 -0.000 0.000 0.223 110 R C -0.440 175.713 176.300 -0.245 0.000 1.433 110 R CA -0.893 55.129 56.100 -0.130 0.000 1.063 110 R CB 0.541 30.722 30.300 -0.198 0.000 1.758 110 R HN -0.014 nan 8.270 nan 0.000 0.524 111 E N 1.680 121.607 120.200 -0.456 0.000 2.442 111 E HA -0.032 4.318 4.350 -0.000 0.000 0.262 111 E C -1.874 174.179 176.600 -0.912 0.000 1.004 111 E CA -0.771 55.275 56.400 -0.590 0.000 0.928 111 E CB 0.150 29.449 29.700 -0.668 0.000 0.937 111 E HN 0.245 nan 8.360 nan 0.000 0.446 112 P HA -0.260 nan 4.420 nan 0.000 0.220 112 P C 0.895 177.794 177.300 -0.669 0.000 1.155 112 P CA 1.406 63.992 63.100 -0.857 0.000 0.880 112 P CB -0.113 31.419 31.700 -0.279 0.000 0.790 113 F N -0.910 118.807 119.950 -0.387 0.000 2.373 113 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 113 F C 1.666 177.219 175.800 -0.410 0.000 1.080 113 F CA 0.920 58.739 58.000 -0.301 0.000 1.417 113 F CB -1.136 37.739 39.000 -0.208 0.000 1.070 113 F HN -0.185 nan 8.300 nan 0.000 0.546 114 R N -0.096 119.858 120.500 -0.911 0.000 2.300 114 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 114 R C 1.331 177.448 176.300 -0.304 0.000 0.920 114 R CA 0.613 56.141 56.100 -0.954 0.000 1.046 114 R CB -0.682 29.075 30.300 -0.905 0.000 0.984 114 R HN 0.569 nan 8.270 nan 0.000 0.493 115 H N 0.002 118.916 119.070 -0.261 0.000 2.524 115 H HA 0.025 4.581 4.556 -0.000 0.000 0.282 115 H C 0.178 175.514 175.328 0.013 0.000 1.016 115 H CA 0.020 56.019 56.048 -0.083 0.000 1.270 115 H CB 0.350 30.107 29.762 -0.009 0.000 1.394 115 H HN -0.065 nan 8.280 nan 0.000 0.568 116 Q N 1.277 121.155 119.800 0.131 0.000 2.256 116 Q HA 0.278 4.618 4.340 -0.000 0.000 0.254 116 Q C -0.238 175.846 176.000 0.140 0.000 0.916 116 Q CA -0.353 55.495 55.803 0.075 0.000 0.932 116 Q CB 2.032 30.756 28.738 -0.023 0.000 1.207 116 Q HN 0.142 nan 8.270 nan 0.000 0.426 117 S N 1.682 117.411 115.700 0.048 0.000 2.513 117 S HA 0.464 4.934 4.470 -0.000 0.000 0.299 117 S C -0.536 174.033 174.600 -0.051 0.000 1.087 117 S CA -0.490 57.745 58.200 0.057 0.000 1.012 117 S CB 0.575 63.854 63.200 0.132 0.000 1.044 117 S HN 0.523 nan 8.310 nan 0.000 0.485 118 Y N 3.367 123.735 120.300 0.113 0.000 2.471 118 Y HA 0.362 4.912 4.550 -0.000 0.000 0.286 118 Y C 1.189 177.157 175.900 0.113 0.000 1.188 118 Y CA 0.183 58.341 58.100 0.097 0.000 1.286 118 Y CB -0.045 38.458 38.460 0.071 0.000 1.072 118 Y HN 0.559 nan 8.280 nan 0.000 0.517 119 L N -2.508 118.870 121.223 0.259 0.000 2.425 119 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 119 L C 2.135 179.166 176.870 0.269 0.000 1.065 119 L CA 0.371 55.407 54.840 0.327 0.000 0.842 119 L CB -0.284 41.980 42.059 0.342 0.000 1.033 119 L HN -0.057 nan 8.230 nan 0.000 0.474 120 S N 0.806 116.609 115.700 0.170 0.000 2.356 120 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 120 S C 1.606 176.232 174.600 0.043 0.000 1.032 120 S CA 1.744 60.003 58.200 0.098 0.000 1.005 120 S CB -0.443 62.816 63.200 0.097 0.000 0.867 120 S HN 0.607 nan 8.310 nan 0.000 0.449 121 D N 0.782 121.219 120.400 0.062 0.000 2.310 121 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 121 D C 1.192 177.504 176.300 0.020 0.000 0.965 121 D CA 0.792 54.814 54.000 0.037 0.000 0.879 121 D CB -0.073 40.758 40.800 0.052 0.000 0.921 121 D HN 0.205 nan 8.370 nan 0.000 0.510 122 K N 0.238 120.663 120.400 0.042 0.000 2.353 122 K HA 0.341 4.661 4.320 -0.000 0.000 0.195 122 K C 0.734 177.149 176.600 -0.308 0.000 1.031 122 K CA -0.105 56.177 56.287 -0.009 0.000 1.079 122 K CB 0.921 33.514 32.500 0.156 0.000 0.857 122 K HN 0.202 nan 8.250 nan 0.000 0.535 123 A N 0.594 123.155 122.820 -0.431 0.000 2.287 123 A HA 0.282 4.602 4.320 -0.000 0.000 0.273 123 A C 1.547 178.819 177.584 -0.521 0.000 1.091 123 A CA -0.401 51.077 52.037 -0.933 0.000 0.817 123 A CB 0.641 19.254 19.000 -0.646 0.000 1.069 123 A HN -0.091 nan 8.150 nan 0.000 0.492 124 V N 0.184 119.783 119.914 -0.526 0.000 2.379 124 V HA 0.221 4.341 4.120 -0.000 0.000 0.245 124 V C 1.231 177.195 176.094 -0.217 0.000 1.044 124 V CA 2.196 64.345 62.300 -0.251 0.000 1.036 124 V CB -0.762 30.990 31.823 -0.119 0.000 0.664 124 V HN 1.131 nan 8.190 nan 0.000 0.453 125 A N -1.250 121.414 122.820 -0.259 0.000 2.602 125 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 125 A C -1.590 175.905 177.584 -0.149 0.000 1.114 125 A CA -0.392 51.518 52.037 -0.212 0.000 0.683 125 A CB 2.067 20.886 19.000 -0.301 0.000 1.281 125 A HN -0.002 nan 8.150 nan 0.000 0.416 126 V N 1.503 121.363 119.914 -0.089 0.000 2.524 126 V HA 0.390 4.510 4.120 -0.000 0.000 0.297 126 V C -0.789 175.294 176.094 -0.019 0.000 1.035 126 V CA -0.116 62.169 62.300 -0.025 0.000 0.867 126 V CB 1.318 33.169 31.823 0.048 0.000 1.004 126 V HN 0.682 nan 8.190 nan 0.000 0.426 127 I N 4.965 125.510 120.570 -0.042 0.000 2.321 127 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 127 I C -0.091 176.031 176.117 0.009 0.000 0.998 127 I CA -0.304 60.974 61.300 -0.038 0.000 1.227 127 I CB 1.367 39.306 38.000 -0.102 0.000 1.368 127 I HN 0.823 nan 8.210 nan 0.000 0.466 128 C N 2.623 121.963 119.300 0.066 0.000 2.642 128 C HA 0.854 5.314 4.460 -0.000 0.000 0.344 128 C C 0.671 175.708 174.990 0.077 0.000 1.110 128 C CA 0.138 59.216 59.018 0.099 0.000 1.298 128 C CB 0.717 28.580 27.740 0.204 0.000 1.827 128 C HN 1.146 nan 8.230 nan 0.000 0.467 129 G N 2.672 111.508 108.800 0.060 0.000 2.184 129 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.206 129 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.206 129 G C 0.259 175.198 174.900 0.065 0.000 0.995 129 G CA 0.181 45.316 45.100 0.058 0.000 0.651 129 G HN 1.021 nan 8.290 nan 0.000 0.511 130 L N 1.364 122.630 121.223 0.071 0.000 2.650 130 L HA 0.372 4.712 4.340 -0.000 0.000 0.235 130 L C 2.107 179.059 176.870 0.137 0.000 1.149 130 L CA 0.654 55.568 54.840 0.123 0.000 0.887 130 L CB -0.908 41.251 42.059 0.167 0.000 1.021 130 L HN 0.943 nan 8.230 nan 0.000 0.441 131 G N 0.862 109.719 108.800 0.095 0.000 2.566 131 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.280 131 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.280 131 G C 0.815 175.799 174.900 0.140 0.000 1.225 131 G CA 0.651 45.818 45.100 0.112 0.000 0.966 131 G HN 0.187 nan 8.290 nan 0.000 0.560 132 V N -2.649 117.386 119.914 0.201 0.000 2.667 132 V HA 0.005 4.125 4.120 -0.000 0.000 0.252 132 V C 2.295 178.573 176.094 0.306 0.000 1.065 132 V CA 2.645 65.127 62.300 0.303 0.000 1.083 132 V CB -1.034 30.949 31.823 0.266 0.000 0.692 132 V HN 1.192 nan 8.190 nan 0.000 0.468 133 Y N 3.163 123.531 120.300 0.112 0.000 2.315 133 Y HA 0.002 4.552 4.550 -0.000 0.000 0.288 133 Y C 2.322 178.264 175.900 0.070 0.000 1.154 133 Y CA 1.178 59.330 58.100 0.087 0.000 1.229 133 Y CB -0.908 37.586 38.460 0.057 0.000 0.980 133 Y HN 0.287 nan 8.280 nan 0.000 0.540 134 G N -0.512 108.286 108.800 -0.004 0.000 2.529 134 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.219 134 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.219 134 G C 1.396 176.169 174.900 -0.212 0.000 1.177 134 G CA 1.469 46.463 45.100 -0.176 0.000 0.773 134 G HN 0.536 nan 8.290 nan 0.000 0.573 135 Y N 1.066 121.333 120.300 -0.054 0.000 2.165 135 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 135 Y C 3.364 179.213 175.900 -0.085 0.000 1.155 135 Y CA 1.622 59.695 58.100 -0.044 0.000 1.164 135 Y CB -0.911 37.545 38.460 -0.006 0.000 0.978 135 Y HN 0.129 nan 8.280 nan 0.000 0.513 136 T N -0.083 114.493 114.554 0.036 0.000 2.746 136 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 136 T C 2.246 176.838 174.700 -0.180 0.000 1.039 136 T CA 1.335 63.405 62.100 -0.049 0.000 1.142 136 T CB -0.678 68.190 68.868 0.000 0.000 0.866 136 T HN 0.467 nan 8.240 nan 0.000 0.444 137 A N 1.607 124.171 122.820 -0.427 0.000 1.883 137 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 137 A C 2.675 180.190 177.584 -0.115 0.000 1.186 137 A CA 1.980 53.812 52.037 -0.342 0.000 0.624 137 A CB -1.232 17.487 19.000 -0.469 0.000 0.822 137 A HN 0.512 nan 8.150 nan 0.000 0.444 138 A N -0.313 122.450 122.820 -0.096 0.000 1.940 138 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 138 A C 2.147 179.742 177.584 0.019 0.000 1.176 138 A CA 1.613 53.638 52.037 -0.021 0.000 0.631 138 A CB -0.577 18.418 19.000 -0.008 0.000 0.814 138 A HN 0.519 nan 8.150 nan 0.000 0.446 139 I N -1.143 119.436 120.570 0.015 0.000 2.286 139 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 139 I C 2.533 178.634 176.117 -0.027 0.000 1.104 139 I CA 1.443 62.746 61.300 0.004 0.000 1.397 139 I CB -0.300 37.721 38.000 0.035 0.000 1.072 139 I HN 0.311 nan 8.210 nan 0.000 0.417 140 E N 0.944 121.134 120.200 -0.016 0.000 2.065 140 E HA -0.321 4.029 4.350 -0.000 0.000 0.201 140 E C 2.070 178.652 176.600 -0.031 0.000 1.016 140 E CA 1.936 58.326 56.400 -0.016 0.000 0.818 140 E CB -0.578 29.121 29.700 -0.003 0.000 0.749 140 E HN 0.499 nan 8.360 nan 0.000 0.453 141 Y N 0.065 120.290 120.300 -0.125 0.000 2.181 141 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 141 Y C 2.091 177.831 175.900 -0.267 0.000 1.146 141 Y CA 2.042 60.060 58.100 -0.137 0.000 1.164 141 Y CB -0.665 37.727 38.460 -0.114 0.000 0.982 141 Y HN 0.124 nan 8.280 nan 0.000 0.515 142 A N 0.358 123.032 122.820 -0.244 0.000 1.858 142 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 142 A C 2.133 179.463 177.584 -0.423 0.000 1.190 142 A CA 1.849 53.432 52.037 -0.756 0.000 0.617 142 A CB -1.240 17.381 19.000 -0.631 0.000 0.827 142 A HN 0.518 nan 8.150 nan 0.000 0.443 143 L N -0.835 120.259 121.223 -0.215 0.000 2.633 143 L HA -0.084 4.256 4.340 -0.000 0.000 0.235 143 L C 1.081 177.882 176.870 -0.116 0.000 1.163 143 L CA 0.863 55.632 54.840 -0.118 0.000 0.859 143 L CB -0.542 41.477 42.059 -0.066 0.000 0.973 143 L HN 0.450 nan 8.230 nan 0.000 0.451 144 N N -2.121 116.469 118.700 -0.184 0.000 2.170 144 N HA 0.035 4.775 4.740 -0.000 0.000 0.222 144 N C -0.372 175.016 175.510 -0.202 0.000 1.218 144 N CA -0.296 52.642 53.050 -0.186 0.000 0.889 144 N CB 0.586 38.943 38.487 -0.217 0.000 1.083 144 N HN 0.112 nan 8.380 nan 0.000 0.520 145 Y N 3.103 123.208 120.300 -0.326 0.000 2.336 145 Y HA 0.123 4.673 4.550 -0.000 0.000 0.335 145 Y C 0.509 176.362 175.900 -0.079 0.000 1.046 145 Y CA -0.938 57.025 58.100 -0.228 0.000 1.198 145 Y CB 0.388 38.741 38.460 -0.178 0.000 1.182 145 Y HN 0.136 nan 8.280 nan 0.000 0.502 146 Q N 0.000 119.597 119.800 -0.339 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.690 55.803 -0.188 0.000 1.022 146 Q CB 0.000 28.616 28.738 -0.203 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481