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_J 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 0.000 176.888 176.870 0.030 0.000 1.165 0 L CA 0.000 54.840 54.840 0.001 0.000 0.813 0 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 1 V N 5.027 124.973 119.914 0.053 0.000 2.508 1 V HA 0.207 4.327 4.120 -0.000 0.000 0.281 1 V C 0.939 177.062 176.094 0.048 0.000 1.041 1 V CA -0.103 62.247 62.300 0.084 0.000 1.016 1 V CB 1.408 33.321 31.823 0.150 0.000 0.984 1 V HN 0.657 nan 8.190 nan 0.000 0.478 2 K N 2.810 123.242 120.400 0.052 0.000 2.370 2 K HA 0.261 4.581 4.320 -0.000 0.000 0.194 2 K C 0.575 177.201 176.600 0.042 0.000 1.070 2 K CA 0.434 56.743 56.287 0.037 0.000 0.998 2 K CB 0.319 32.837 32.500 0.029 0.000 0.911 2 K HN 0.404 nan 8.250 nan 0.000 0.533 3 K N 1.319 121.755 120.400 0.060 0.000 2.507 3 K HA 0.332 4.652 4.320 -0.000 0.000 0.253 3 K C -1.348 175.306 176.600 0.090 0.000 0.969 3 K CA -0.312 56.011 56.287 0.061 0.000 0.908 3 K CB 1.610 34.141 32.500 0.052 0.000 1.127 3 K HN -0.282 nan 8.250 nan 0.000 0.437 4 V N 5.070 125.036 119.914 0.086 0.000 2.495 4 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 4 V C -0.667 175.493 176.094 0.110 0.000 1.031 4 V CA -1.027 61.347 62.300 0.124 0.000 0.871 4 V CB 1.596 33.478 31.823 0.098 0.000 0.988 4 V HN 0.566 nan 8.190 nan 0.000 0.432 5 L N 6.323 127.622 121.223 0.127 0.000 2.282 5 L HA 0.649 4.989 4.340 -0.000 0.000 0.288 5 L C -0.790 176.160 176.870 0.133 0.000 1.033 5 L CA -0.276 54.628 54.840 0.107 0.000 0.807 5 L CB 1.386 43.489 42.059 0.074 0.000 1.209 5 L HN 0.614 nan 8.230 nan 0.000 0.423 6 L N 6.920 128.218 121.223 0.126 0.000 2.265 6 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 6 L C -0.920 176.042 176.870 0.153 0.000 1.033 6 L CA 0.131 55.055 54.840 0.140 0.000 0.814 6 L CB 0.600 42.717 42.059 0.096 0.000 1.203 6 L HN 0.573 nan 8.230 nan 0.000 0.423 7 I N 5.000 125.670 120.570 0.167 0.000 2.378 7 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 7 I C -0.419 175.793 176.117 0.158 0.000 0.992 7 I CA -0.489 60.926 61.300 0.192 0.000 1.154 7 I CB 1.560 39.666 38.000 0.177 0.000 1.315 7 I HN 0.647 nan 8.210 nan 0.000 0.448 8 N N 3.122 121.892 118.700 0.117 0.000 2.399 8 N HA 0.554 5.294 4.740 -0.000 0.000 0.295 8 N C 0.097 175.639 175.510 0.054 0.000 1.048 8 N CA -0.263 52.837 53.050 0.083 0.000 0.886 8 N CB 1.929 40.438 38.487 0.036 0.000 1.185 8 N HN 0.711 nan 8.380 nan 0.000 0.487 9 G N 0.994 109.821 108.800 0.044 0.000 2.510 9 G HA2 0.366 4.326 3.960 -0.000 0.000 0.280 9 G HA3 0.366 4.326 3.960 -0.000 0.000 0.280 9 G C -2.465 172.391 174.900 -0.073 0.000 1.386 9 G CA -1.102 44.004 45.100 0.009 0.000 1.047 9 G HN 0.336 nan 8.290 nan 0.000 0.527 10 P HA -0.032 nan 4.420 nan 0.000 0.264 10 P C 0.016 177.237 177.300 -0.132 0.000 1.179 10 P CA 0.432 63.402 63.100 -0.217 0.000 0.763 10 P CB 0.558 31.974 31.700 -0.473 0.000 0.806 11 N N 0.028 118.678 118.700 -0.083 0.000 2.924 11 N HA -0.192 4.548 4.740 -0.000 0.000 0.210 11 N C 1.223 176.719 175.510 -0.023 0.000 0.902 11 N CA 1.317 54.339 53.050 -0.046 0.000 1.061 11 N CB -1.788 36.675 38.487 -0.040 0.000 0.985 11 N HN 0.346 nan 8.380 nan 0.000 0.600 12 L N 2.057 123.267 121.223 -0.021 0.000 2.079 12 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 12 L C 2.014 178.877 176.870 -0.013 0.000 1.081 12 L CA 2.191 57.032 54.840 0.002 0.000 0.752 12 L CB -0.597 41.475 42.059 0.021 0.000 0.896 12 L HN 0.469 nan 8.230 nan 0.000 0.433 13 N N -0.021 118.659 118.700 -0.034 0.000 2.580 13 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 13 N C 1.398 176.893 175.510 -0.025 0.000 1.075 13 N CA 1.055 54.082 53.050 -0.038 0.000 0.921 13 N CB -0.299 38.160 38.487 -0.048 0.000 0.950 13 N HN 0.396 nan 8.380 nan 0.000 0.449 14 L N 0.480 121.695 121.223 -0.014 0.000 2.640 14 L HA 0.279 4.619 4.340 -0.000 0.000 0.230 14 L C 0.436 177.306 176.870 -0.000 0.000 1.123 14 L CA -0.446 54.389 54.840 -0.007 0.000 0.900 14 L CB -0.045 42.013 42.059 -0.002 0.000 1.146 14 L HN 0.368 nan 8.230 nan 0.000 0.484 15 L N -1.459 119.766 121.223 0.003 0.000 2.350 15 L HA 0.702 5.042 4.340 -0.000 0.000 0.275 15 L C 0.046 176.910 176.870 -0.011 0.000 1.099 15 L CA -0.269 54.576 54.840 0.009 0.000 0.808 15 L CB 0.957 43.035 42.059 0.033 0.000 1.149 15 L HN -0.030 nan 8.230 nan 0.000 0.442 16 G N 1.465 110.251 108.800 -0.023 0.000 2.671 16 G HA2 0.447 4.407 3.960 -0.000 0.000 0.318 16 G HA3 0.447 4.407 3.960 -0.000 0.000 0.318 16 G C 0.387 175.257 174.900 -0.050 0.000 1.250 16 G CA -0.221 44.861 45.100 -0.030 0.000 1.028 16 G HN 0.811 nan 8.290 nan 0.000 0.501 17 T N 0.897 115.434 114.554 -0.028 0.000 3.037 17 T HA 0.175 4.525 4.350 -0.000 0.000 0.251 17 T C 1.376 176.062 174.700 -0.025 0.000 1.079 17 T CA 0.042 62.125 62.100 -0.028 0.000 1.067 17 T CB 0.550 69.411 68.868 -0.013 0.000 0.948 17 T HN 0.375 nan 8.240 nan 0.000 0.496 24 G N 0.173 108.898 108.800 -0.125 0.000 2.568 24 G HA2 0.344 4.304 3.960 -0.000 0.000 0.293 24 G HA3 0.344 4.304 3.960 -0.000 0.000 0.293 24 G C 0.549 175.350 174.900 -0.164 0.000 1.347 24 G CA -0.095 44.918 45.100 -0.146 0.000 1.039 24 G HN 0.425 nan 8.290 nan 0.000 0.523 25 T N -1.901 112.587 114.554 -0.110 0.000 3.434 25 T HA 0.192 4.542 4.350 -0.000 0.000 0.249 25 T C 0.339 175.009 174.700 -0.051 0.000 1.050 25 T CA -0.010 62.038 62.100 -0.088 0.000 0.952 25 T CB -0.824 68.002 68.868 -0.070 0.000 1.046 25 T HN 0.246 nan 8.240 nan 0.000 0.590 26 T N 2.842 117.375 114.554 -0.035 0.000 2.728 26 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 26 T C 0.495 175.186 174.700 -0.016 0.000 0.940 26 T CA -0.661 61.431 62.100 -0.013 0.000 1.013 26 T CB 1.155 70.032 68.868 0.014 0.000 0.912 26 T HN 0.576 nan 8.240 nan 0.000 0.484 27 S N 3.173 118.858 115.700 -0.025 0.000 2.681 27 S HA 0.348 4.818 4.470 -0.000 0.000 0.270 27 S C 1.331 175.906 174.600 -0.042 0.000 1.209 27 S CA -0.892 57.290 58.200 -0.030 0.000 0.988 27 S CB 0.613 63.794 63.200 -0.032 0.000 1.006 27 S HN 0.499 nan 8.310 nan 0.000 0.558 28 L N 1.709 122.904 121.223 -0.047 0.000 2.093 28 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 28 L C 2.594 179.413 176.870 -0.086 0.000 1.085 28 L CA 2.389 57.184 54.840 -0.075 0.000 0.755 28 L CB -1.372 40.648 42.059 -0.065 0.000 0.904 28 L HN 0.916 nan 8.230 nan 0.000 0.435 29 S N -0.633 115.030 115.700 -0.061 0.000 2.374 29 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 29 S C 1.737 176.304 174.600 -0.054 0.000 1.037 29 S CA 1.699 59.867 58.200 -0.054 0.000 1.024 29 S CB -0.503 62.673 63.200 -0.039 0.000 0.861 29 S HN 0.633 nan 8.310 nan 0.000 0.456 30 D N 1.142 121.511 120.400 -0.051 0.000 2.084 30 D HA -0.052 4.588 4.640 -0.000 0.000 0.194 30 D C 1.948 178.210 176.300 -0.063 0.000 0.990 30 D CA 1.338 55.312 54.000 -0.043 0.000 0.826 30 D CB -0.465 40.317 40.800 -0.031 0.000 0.971 30 D HN 0.472 nan 8.370 nan 0.000 0.453 31 I N 1.363 121.870 120.570 -0.106 0.000 2.163 31 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 31 I C 2.266 178.268 176.117 -0.193 0.000 1.085 31 I CA 1.136 62.321 61.300 -0.192 0.000 1.347 31 I CB -0.395 37.387 38.000 -0.363 0.000 1.044 31 I HN 0.036 nan 8.210 nan 0.000 0.408 32 E N 0.574 120.679 120.200 -0.158 0.000 2.085 32 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 32 E C 2.219 178.784 176.600 -0.059 0.000 0.994 32 E CA 1.121 57.459 56.400 -0.102 0.000 0.801 32 E CB -0.201 29.455 29.700 -0.073 0.000 0.743 32 E HN 0.549 nan 8.360 nan 0.000 0.453 33 Q N 0.056 119.827 119.800 -0.049 0.000 2.123 33 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 33 Q C 2.238 178.228 176.000 -0.017 0.000 0.966 33 Q CA 1.084 56.871 55.803 -0.026 0.000 0.845 33 Q CB -0.243 28.483 28.738 -0.021 0.000 0.907 33 Q HN 0.244 nan 8.270 nan 0.000 0.439 34 A N 1.333 124.141 122.820 -0.021 0.000 1.883 34 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 34 A C 2.334 179.920 177.584 0.003 0.000 1.186 34 A CA 2.044 54.080 52.037 -0.001 0.000 0.624 34 A CB -0.676 18.329 19.000 0.008 0.000 0.822 34 A HN 0.364 nan 8.150 nan 0.000 0.444 35 A N -0.355 122.457 122.820 -0.013 0.000 1.898 35 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 35 A C 2.126 179.715 177.584 0.008 0.000 1.181 35 A CA 1.456 53.493 52.037 -0.000 0.000 0.620 35 A CB -0.564 18.424 19.000 -0.019 0.000 0.819 35 A HN 0.487 nan 8.150 nan 0.000 0.442 36 I N -0.859 119.712 120.570 0.002 0.000 2.179 36 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 36 I C 2.537 178.660 176.117 0.010 0.000 1.088 36 I CA 1.687 62.992 61.300 0.008 0.000 1.357 36 I CB -0.216 37.788 38.000 0.006 0.000 1.051 36 I HN 0.292 nan 8.210 nan 0.000 0.409 37 E N 0.604 120.809 120.200 0.009 0.000 2.110 37 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 37 E C 2.130 178.739 176.600 0.015 0.000 0.988 37 E CA 1.172 57.579 56.400 0.011 0.000 0.804 37 E CB -0.133 29.573 29.700 0.011 0.000 0.745 37 E HN 0.337 nan 8.360 nan 0.000 0.458 38 Q N -0.829 118.982 119.800 0.018 0.000 2.152 38 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 38 Q C 1.863 177.873 176.000 0.017 0.000 0.985 38 Q CA 1.686 57.503 55.803 0.022 0.000 0.863 38 Q CB -0.135 28.620 28.738 0.027 0.000 0.904 38 Q HN 0.353 nan 8.270 nan 0.000 0.422 39 A N 0.348 123.176 122.820 0.014 0.000 1.975 39 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 39 A C 1.848 179.439 177.584 0.011 0.000 1.170 39 A CA 0.658 52.701 52.037 0.011 0.000 0.656 39 A CB -0.095 18.913 19.000 0.014 0.000 0.821 39 A HN 0.197 nan 8.150 nan 0.000 0.449 40 K N -0.511 119.896 120.400 0.011 0.000 1.987 40 K HA -0.182 4.138 4.320 -0.000 0.000 0.216 40 K C 1.812 178.417 176.600 0.009 0.000 1.051 40 K CA 1.550 57.843 56.287 0.010 0.000 0.942 40 K CB -0.658 31.848 32.500 0.010 0.000 0.722 40 K HN 0.325 nan 8.250 nan 0.000 0.444 41 L N 2.113 123.342 121.223 0.011 0.000 2.151 41 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 41 L C 1.882 178.758 176.870 0.009 0.000 1.084 41 L CA 1.814 56.661 54.840 0.011 0.000 0.764 41 L CB -0.353 41.715 42.059 0.014 0.000 0.891 41 L HN 0.084 nan 8.230 nan 0.000 0.435 42 K N -0.800 119.605 120.400 0.008 0.000 2.152 42 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 42 K C 1.614 178.217 176.600 0.004 0.000 1.048 42 K CA 1.154 57.444 56.287 0.005 0.000 0.933 42 K CB -0.568 31.933 32.500 0.002 0.000 0.721 42 K HN 0.506 nan 8.250 nan 0.000 0.447 43 N N -0.489 118.214 118.700 0.005 0.000 2.884 43 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 43 N C -0.604 174.908 175.510 0.004 0.000 1.204 43 N CA 1.223 54.276 53.050 0.005 0.000 1.296 43 N CB -1.605 36.884 38.487 0.004 0.000 0.951 43 N HN 0.384 nan 8.380 nan 0.000 0.548 44 N N 1.653 120.355 118.700 0.003 0.000 3.259 44 N HA 0.203 4.943 4.740 -0.000 0.000 0.308 44 N C -1.192 174.321 175.510 0.005 0.000 1.334 44 N CA 0.579 53.631 53.050 0.003 0.000 1.202 44 N CB -0.845 37.643 38.487 0.001 0.000 1.485 44 N HN 0.340 nan 8.380 nan 0.000 0.549 45 D N -1.478 118.926 120.400 0.007 0.000 2.859 45 D HA -0.228 4.412 4.640 -0.000 0.000 0.215 45 D C -0.761 175.545 176.300 0.011 0.000 1.253 45 D CA 0.820 54.825 54.000 0.009 0.000 0.673 45 D CB -1.518 39.287 40.800 0.009 0.000 0.941 45 D HN 0.384 nan 8.370 nan 0.000 0.394 46 S N 0.231 115.937 115.700 0.010 0.000 2.672 46 S HA 0.549 5.019 4.470 -0.000 0.000 0.276 46 S C 0.184 174.793 174.600 0.016 0.000 1.207 46 S CA -0.857 57.351 58.200 0.013 0.000 1.002 46 S CB 2.126 65.331 63.200 0.009 0.000 0.998 46 S HN 0.472 nan 8.310 nan 0.000 0.542 47 E N 0.584 120.797 120.200 0.022 0.000 2.335 47 E HA 0.487 4.837 4.350 -0.000 0.000 0.280 47 E C -2.079 174.540 176.600 0.032 0.000 0.918 47 E CA -0.523 55.891 56.400 0.025 0.000 0.765 47 E CB 1.408 31.124 29.700 0.025 0.000 1.218 47 E HN 0.338 nan 8.360 nan 0.000 0.425 48 V N 5.512 125.445 119.914 0.031 0.000 2.409 48 V HA 0.395 4.515 4.120 -0.000 0.000 0.291 48 V C -0.160 175.960 176.094 0.043 0.000 1.020 48 V CA -0.641 61.684 62.300 0.041 0.000 0.848 48 V CB 1.145 32.992 31.823 0.039 0.000 0.990 48 V HN 0.586 nan 8.190 nan 0.000 0.430 49 L N 5.692 126.947 121.223 0.054 0.000 2.343 49 L HA 0.779 5.119 4.340 -0.000 0.000 0.275 49 L C -0.007 176.910 176.870 0.078 0.000 1.056 49 L CA -0.923 53.952 54.840 0.058 0.000 0.804 49 L CB 1.624 43.714 42.059 0.052 0.000 1.203 49 L HN 0.553 nan 8.230 nan 0.000 0.440 50 V N -0.450 119.518 119.914 0.089 0.000 2.630 50 V HA 0.694 4.814 4.120 -0.000 0.000 0.305 50 V C -1.053 175.175 176.094 0.223 0.000 1.046 50 V CA -0.554 61.810 62.300 0.108 0.000 0.934 50 V CB 1.863 33.712 31.823 0.044 0.000 1.003 50 V HN 0.619 nan 8.190 nan 0.000 0.451 51 F N 2.140 122.098 119.950 0.012 0.000 2.641 51 F HA 0.712 5.239 4.527 -0.000 0.000 0.308 51 F C -0.859 174.956 175.800 0.025 0.000 1.105 51 F CA -0.238 57.773 58.000 0.019 0.000 0.964 51 F CB 2.083 41.098 39.000 0.026 0.000 1.294 51 F HN 0.862 nan 8.300 nan 0.000 0.442 52 Q N 3.215 122.563 119.800 -0.753 0.000 2.377 52 Q HA 0.637 4.977 4.340 -0.000 0.000 0.279 52 Q C -1.996 173.600 176.000 -0.675 0.000 1.049 52 Q CA -0.399 55.120 55.803 -0.474 0.000 0.825 52 Q CB 2.507 31.106 28.738 -0.232 0.000 1.401 52 Q HN 0.809 nan 8.270 nan 0.000 0.404 53 S N 1.704 117.240 115.700 -0.273 0.000 2.543 53 S HA 0.410 4.880 4.470 -0.000 0.000 0.274 53 S C -0.492 174.122 174.600 0.023 0.000 1.149 53 S CA -0.417 57.725 58.200 -0.097 0.000 0.866 53 S CB 1.053 64.318 63.200 0.109 0.000 1.111 53 S HN 0.701 nan 8.310 nan 0.000 0.457 54 N N 0.953 119.673 118.700 0.032 0.000 2.409 54 N HA 0.083 4.823 4.740 -0.000 0.000 0.174 54 N C 0.009 175.585 175.510 0.109 0.000 1.037 54 N CA 0.670 53.730 53.050 0.015 0.000 0.898 54 N CB 0.092 38.569 38.487 -0.017 0.000 1.010 54 N HN 0.547 nan 8.380 nan 0.000 0.445 55 T N 1.645 116.221 114.554 0.036 0.000 2.737 55 T HA 0.037 4.387 4.350 -0.000 0.000 0.296 55 T C 1.285 175.988 174.700 0.005 0.000 0.922 55 T CA -0.141 61.885 62.100 -0.122 0.000 1.079 55 T CB 1.812 70.239 68.868 -0.735 0.000 0.892 55 T HN 0.167 nan 8.240 nan 0.000 0.514 56 E N 3.559 123.712 120.200 -0.078 0.000 2.095 56 E HA -0.269 4.081 4.350 -0.000 0.000 0.212 56 E C 2.351 178.844 176.600 -0.178 0.000 1.044 56 E CA 1.914 58.085 56.400 -0.381 0.000 0.857 56 E CB -0.428 28.827 29.700 -0.742 0.000 0.764 56 E HN 0.851 nan 8.360 nan 0.000 0.462 57 G N 0.051 108.741 108.800 -0.184 0.000 2.469 57 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 57 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 57 G C 1.284 176.272 174.900 0.146 0.000 1.150 57 G CA 1.033 46.095 45.100 -0.063 0.000 0.763 57 G HN 0.227 nan 8.290 nan 0.000 0.561 58 F N 1.037 120.982 119.950 -0.008 0.000 2.102 58 F HA 0.045 4.572 4.527 0.000 0.000 0.298 58 F C 2.719 178.566 175.800 0.078 0.000 1.105 58 F CA -0.010 58.024 58.000 0.057 0.000 1.239 58 F CB -1.134 37.962 39.000 0.160 0.000 0.991 58 F HN 0.102 nan 8.300 nan 0.000 0.474 59 I N -0.138 120.631 120.570 0.332 0.000 2.208 59 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 59 I C 2.408 178.528 176.117 0.005 0.000 1.097 59 I CA 1.254 62.685 61.300 0.219 0.000 1.363 59 I CB -0.569 37.564 38.000 0.222 0.000 1.051 59 I HN 0.022 nan 8.210 nan 0.000 0.413 60 I N 0.579 121.113 120.570 -0.059 0.000 2.127 60 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 60 I C 2.186 178.085 176.117 -0.363 0.000 1.075 60 I CA 1.485 62.666 61.300 -0.199 0.000 1.334 60 I CB -0.556 37.308 38.000 -0.226 0.000 1.040 60 I HN 0.227 nan 8.210 nan 0.000 0.405 61 D N 0.389 120.626 120.400 -0.272 0.000 2.149 61 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 61 D C 2.209 178.371 176.300 -0.230 0.000 1.001 61 D CA 1.350 55.188 54.000 -0.270 0.000 0.849 61 D CB -0.255 40.471 40.800 -0.123 0.000 0.939 61 D HN 0.136 nan 8.370 nan 0.000 0.449 62 R N 0.803 121.147 120.500 -0.261 0.000 2.062 62 R HA 0.015 4.355 4.340 -0.000 0.000 0.231 62 R C 2.419 178.604 176.300 -0.191 0.000 1.136 62 R CA 0.854 56.731 56.100 -0.372 0.000 0.948 62 R CB -0.913 28.930 30.300 -0.761 0.000 0.845 62 R HN 0.182 nan 8.270 nan 0.000 0.430 63 I N 0.084 120.585 120.570 -0.115 0.000 2.236 63 I HA -0.390 3.780 4.170 -0.000 0.000 0.249 63 I C 2.134 178.305 176.117 0.091 0.000 1.102 63 I CA 1.906 63.196 61.300 -0.016 0.000 1.365 63 I CB -0.518 37.481 38.000 -0.002 0.000 1.051 63 I HN 0.405 nan 8.210 nan 0.000 0.420 64 H N -0.259 118.757 119.070 -0.090 0.000 2.321 64 H HA -0.212 4.344 4.556 -0.000 0.000 0.300 64 H C 2.244 177.528 175.328 -0.072 0.000 1.087 64 H CA 1.231 57.237 56.048 -0.071 0.000 1.319 64 H CB 0.034 29.760 29.762 -0.061 0.000 1.379 64 H HN 0.223 nan 8.280 nan 0.000 0.501 65 E N 1.288 121.511 120.200 0.040 0.000 2.118 65 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 65 E C 2.282 178.862 176.600 -0.033 0.000 0.992 65 E CA 1.138 57.521 56.400 -0.029 0.000 0.804 65 E CB -0.255 29.390 29.700 -0.092 0.000 0.741 65 E HN 0.437 nan 8.360 nan 0.000 0.458 66 A N 0.830 123.628 122.820 -0.037 0.000 1.902 66 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 66 A C 2.171 179.750 177.584 -0.009 0.000 1.181 66 A CA 1.727 53.748 52.037 -0.027 0.000 0.623 66 A CB -0.468 18.515 19.000 -0.028 0.000 0.818 66 A HN 0.141 nan 8.150 nan 0.000 0.443 67 K N -0.765 119.629 120.400 -0.010 0.000 2.026 67 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 67 K C 2.323 178.915 176.600 -0.013 0.000 1.048 67 K CA 1.446 57.725 56.287 -0.014 0.000 0.929 67 K CB -0.227 32.253 32.500 -0.034 0.000 0.713 67 K HN 0.454 nan 8.250 nan 0.000 0.439 68 R N 0.942 121.433 120.500 -0.015 0.000 2.159 68 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 68 R C 1.617 177.912 176.300 -0.009 0.000 1.131 68 R CA 1.421 57.513 56.100 -0.014 0.000 0.982 68 R CB 0.099 30.391 30.300 -0.014 0.000 0.868 68 R HN 0.304 nan 8.270 nan 0.000 0.453 69 Q N -1.378 118.417 119.800 -0.008 0.000 2.360 69 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 69 Q C 0.592 176.596 176.000 0.007 0.000 0.915 69 Q CA 0.457 56.258 55.803 -0.002 0.000 0.943 69 Q CB 1.100 29.834 28.738 -0.006 0.000 1.064 69 Q HN 0.605 nan 8.270 nan 0.000 0.511 70 G N 0.947 109.753 108.800 0.009 0.000 2.148 70 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 70 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 70 G C 0.224 175.144 174.900 0.034 0.000 0.981 70 G CA 0.064 45.176 45.100 0.020 0.000 0.670 70 G HN 0.259 nan 8.290 nan 0.000 0.528 71 V N 0.563 120.496 119.914 0.031 0.000 2.599 71 V HA 0.426 4.546 4.120 -0.000 0.000 0.300 71 V C 1.718 177.852 176.094 0.066 0.000 1.034 71 V CA 1.613 63.943 62.300 0.050 0.000 1.115 71 V CB 1.375 33.221 31.823 0.039 0.000 0.934 71 V HN 0.644 nan 8.190 nan 0.000 0.485 72 G N 4.355 113.218 108.800 0.105 0.000 3.020 72 G HA2 0.198 4.158 3.960 -0.000 0.000 0.217 72 G HA3 0.198 4.158 3.960 -0.000 0.000 0.217 72 G C -0.226 174.795 174.900 0.202 0.000 1.144 72 G CA 0.112 45.293 45.100 0.136 0.000 0.760 72 G HN 0.478 nan 8.290 nan 0.000 0.548 73 F N -0.499 119.465 119.950 0.023 0.000 2.641 73 F HA 0.590 5.117 4.527 -0.000 0.000 0.308 73 F C -1.427 174.395 175.800 0.036 0.000 1.105 73 F CA -0.876 57.123 58.000 -0.001 0.000 0.964 73 F CB 2.214 41.197 39.000 -0.029 0.000 1.294 73 F HN -0.174 nan 8.300 nan 0.000 0.442 74 V N 4.653 124.614 119.914 0.078 0.000 2.531 74 V HA 0.498 4.618 4.120 -0.000 0.000 0.301 74 V C -1.114 175.154 176.094 0.290 0.000 1.034 74 V CA -0.822 61.577 62.300 0.165 0.000 0.865 74 V CB 1.925 33.776 31.823 0.047 0.000 0.995 74 V HN 0.517 nan 8.190 nan 0.000 0.424 75 V N 6.860 126.950 119.914 0.294 0.000 2.333 75 V HA 0.516 4.636 4.120 -0.000 0.000 0.274 75 V C -0.226 175.989 176.094 0.202 0.000 1.028 75 V CA -0.323 62.138 62.300 0.269 0.000 0.851 75 V CB 1.383 33.356 31.823 0.250 0.000 1.000 75 V HN 0.718 nan 8.190 nan 0.000 0.456 76 I N 4.913 125.579 120.570 0.160 0.000 2.466 76 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 76 I C -0.591 175.547 176.117 0.035 0.000 1.026 76 I CA -0.396 60.964 61.300 0.100 0.000 1.078 76 I CB 1.723 39.735 38.000 0.020 0.000 1.249 76 I HN 0.577 nan 8.210 nan 0.000 0.429 77 N N 6.285 125.023 118.700 0.063 0.000 2.621 77 N HA 0.377 5.117 4.740 -0.000 0.000 0.237 77 N C 0.223 175.733 175.510 0.001 0.000 0.997 77 N CA -0.215 52.813 53.050 -0.036 0.000 0.918 77 N CB 1.759 40.268 38.487 0.037 0.000 1.122 77 N HN 0.747 nan 8.380 nan 0.000 0.510 78 A N 2.429 125.228 122.820 -0.036 0.000 2.235 78 A HA 0.342 4.662 4.320 -0.000 0.000 0.208 78 A C 1.408 178.992 177.584 0.000 0.000 1.172 78 A CA 0.649 52.702 52.037 0.027 0.000 0.786 78 A CB -0.956 18.072 19.000 0.047 0.000 0.804 78 A HN 0.923 nan 8.150 nan 0.000 0.479 79 G N -0.582 108.214 108.800 -0.008 0.000 2.602 79 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.306 79 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.306 79 G C 1.445 176.333 174.900 -0.021 0.000 1.301 79 G CA 1.413 46.512 45.100 -0.001 0.000 0.974 79 G HN 1.494 nan 8.290 nan 0.000 0.547 80 A N -1.834 120.954 122.820 -0.053 0.000 1.940 80 A HA -0.110 4.210 4.320 -0.000 0.000 0.221 80 A C 2.193 179.826 177.584 0.081 0.000 1.190 80 A CA 2.890 54.950 52.037 0.039 0.000 0.647 80 A CB -0.685 18.283 19.000 -0.053 0.000 0.821 80 A HN 1.006 nan 8.150 nan 0.000 0.457 81 Y N 1.168 121.487 120.300 0.033 0.000 2.483 81 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 81 Y C 2.695 178.591 175.900 -0.006 0.000 1.143 81 Y CA 0.916 59.029 58.100 0.023 0.000 1.289 81 Y CB -1.749 36.716 38.460 0.007 0.000 0.983 81 Y HN 0.351 nan 8.280 nan 0.000 0.556 82 T N -1.150 113.394 114.554 -0.016 0.000 2.849 82 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 82 T C 1.203 175.863 174.700 -0.066 0.000 1.066 82 T CA 1.852 63.872 62.100 -0.133 0.000 1.130 82 T CB -0.205 68.443 68.868 -0.368 0.000 0.864 82 T HN 0.523 nan 8.240 nan 0.000 0.481 83 H N -0.039 119.197 119.070 0.276 0.000 2.740 83 H HA 0.236 4.792 4.556 -0.000 0.000 0.265 83 H C 2.225 177.762 175.328 0.348 0.000 0.978 83 H CA 1.364 57.552 56.048 0.233 0.000 1.198 83 H CB 0.331 30.238 29.762 0.242 0.000 1.467 83 H HN 0.556 nan 8.280 nan 0.000 0.511 84 T N -3.237 111.591 114.554 0.456 0.000 2.986 84 T HA 0.115 4.465 4.350 -0.000 0.000 0.264 84 T C 0.835 175.646 174.700 0.184 0.000 0.964 84 T CA -0.215 62.108 62.100 0.371 0.000 0.895 84 T CB 0.137 69.162 68.868 0.262 0.000 1.163 84 T HN 0.032 nan 8.240 nan 0.000 0.517 85 S N 1.285 117.083 115.700 0.163 0.000 2.415 85 S HA 0.470 4.940 4.470 -0.000 0.000 0.313 85 S C 0.930 175.400 174.600 -0.218 0.000 1.067 85 S CA -0.613 57.533 58.200 -0.090 0.000 1.099 85 S CB 0.591 63.711 63.200 -0.134 0.000 0.991 85 S HN 0.219 nan 8.310 nan 0.000 0.491 86 V N 5.348 125.013 119.914 -0.415 0.000 3.052 86 V HA 0.104 4.224 4.120 -0.000 0.000 0.254 86 V C 2.449 178.406 176.094 -0.228 0.000 1.100 86 V CA 1.624 63.647 62.300 -0.461 0.000 1.112 86 V CB -0.766 30.718 31.823 -0.565 0.000 0.738 86 V HN 0.867 nan 8.190 nan 0.000 0.469 87 G N 0.507 109.184 108.800 -0.206 0.000 2.421 87 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 87 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 87 G C 1.541 176.368 174.900 -0.122 0.000 1.171 87 G CA 0.899 45.908 45.100 -0.151 0.000 0.775 87 G HN 0.484 nan 8.290 nan 0.000 0.543 88 I N 0.585 121.072 120.570 -0.139 0.000 2.286 88 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 88 I C 2.814 178.853 176.117 -0.129 0.000 1.115 88 I CA 1.212 62.439 61.300 -0.121 0.000 1.392 88 I CB -0.208 37.728 38.000 -0.106 0.000 1.065 88 I HN 0.155 nan 8.210 nan 0.000 0.418 89 R N 1.194 121.636 120.500 -0.096 0.000 2.083 89 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 89 R C 1.614 177.891 176.300 -0.038 0.000 1.137 89 R CA 2.304 58.371 56.100 -0.055 0.000 0.951 89 R CB -0.342 29.981 30.300 0.039 0.000 0.851 89 R HN 0.231 nan 8.270 nan 0.000 0.434 90 D N 0.271 120.648 120.400 -0.038 0.000 2.224 90 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 90 D C 1.695 177.994 176.300 -0.001 0.000 0.965 90 D CA 1.251 55.242 54.000 -0.016 0.000 0.852 90 D CB -0.003 40.781 40.800 -0.027 0.000 0.947 90 D HN 0.435 nan 8.370 nan 0.000 0.494 91 A N 0.302 123.122 122.820 -0.001 0.000 1.855 91 A HA -0.099 4.221 4.320 -0.000 0.000 0.215 91 A C 2.259 179.842 177.584 -0.001 0.000 1.191 91 A CA 0.843 52.919 52.037 0.065 0.000 0.613 91 A CB -0.789 18.256 19.000 0.076 0.000 0.829 91 A HN 0.202 nan 8.150 nan 0.000 0.442 92 L N -0.403 120.773 121.223 -0.079 0.000 2.042 92 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 92 L C 2.578 179.453 176.870 0.008 0.000 1.076 92 L CA 1.247 56.028 54.840 -0.098 0.000 0.749 92 L CB -0.562 41.290 42.059 -0.346 0.000 0.893 92 L HN 0.375 nan 8.230 nan 0.000 0.432 93 L N -0.815 120.426 121.223 0.030 0.000 2.056 93 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 93 L C 2.651 179.529 176.870 0.012 0.000 1.078 93 L CA 1.333 56.202 54.840 0.048 0.000 0.749 93 L CB -1.182 40.908 42.059 0.052 0.000 0.901 93 L HN 0.344 nan 8.230 nan 0.000 0.433 94 G N -0.322 108.472 108.800 -0.011 0.000 2.422 94 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 94 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 94 G C 1.645 176.502 174.900 -0.072 0.000 1.140 94 G CA 1.215 46.289 45.100 -0.042 0.000 0.775 94 G HN 0.458 nan 8.290 nan 0.000 0.545 95 T N -2.726 111.787 114.554 -0.069 0.000 3.067 95 T HA 0.447 4.797 4.350 -0.000 0.000 0.257 95 T C 1.570 176.251 174.700 -0.030 0.000 1.105 95 T CA 1.059 63.116 62.100 -0.071 0.000 1.104 95 T CB 0.041 68.870 68.868 -0.064 0.000 0.925 95 T HN 1.394 nan 8.240 nan 0.000 0.498 96 A N 0.771 123.585 122.820 -0.009 0.000 3.009 96 A HA -0.089 4.231 4.320 -0.000 0.000 0.264 96 A C 0.157 177.746 177.584 0.009 0.000 1.408 96 A CA 0.453 52.496 52.037 0.011 0.000 0.789 96 A CB -2.781 16.225 19.000 0.009 0.000 1.040 96 A HN 0.700 nan 8.150 nan 0.000 0.576 97 I N 1.768 122.339 120.570 0.002 0.000 2.304 97 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 97 I C -1.537 174.537 176.117 -0.073 0.000 1.018 97 I CA -2.222 59.059 61.300 -0.033 0.000 1.260 97 I CB 1.096 39.077 38.000 -0.031 0.000 1.390 97 I HN 0.200 nan 8.210 nan 0.000 0.475 98 P HA 0.071 nan 4.420 nan 0.000 0.267 98 P C -0.982 175.792 177.300 -0.877 0.000 1.200 98 P CA 0.336 63.120 63.100 -0.527 0.000 0.772 98 P CB 0.423 31.703 31.700 -0.700 0.000 0.855 99 F N 0.415 119.893 119.950 -0.787 0.000 2.645 99 F HA 0.740 5.267 4.527 -0.000 0.000 0.310 99 F C -1.546 174.121 175.800 -0.222 0.000 1.102 99 F CA -1.434 56.228 58.000 -0.563 0.000 0.952 99 F CB 1.126 39.965 39.000 -0.268 0.000 1.326 99 F HN 0.078 nan 8.300 nan 0.000 0.456 100 I N 1.580 122.258 120.570 0.180 0.000 2.545 100 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 100 I C -0.924 175.311 176.117 0.197 0.000 1.040 100 I CA -0.731 60.639 61.300 0.118 0.000 1.068 100 I CB 2.149 40.253 38.000 0.173 0.000 1.251 100 I HN 0.778 nan 8.210 nan 0.000 0.424 101 E N 5.536 125.800 120.200 0.106 0.000 2.167 101 E HA 0.463 4.813 4.350 -0.000 0.000 0.284 101 E C -1.556 174.970 176.600 -0.123 0.000 1.016 101 E CA -0.485 55.938 56.400 0.037 0.000 0.817 101 E CB 1.519 31.264 29.700 0.076 0.000 1.080 101 E HN 0.324 nan 8.360 nan 0.000 0.397 102 V N 5.361 125.123 119.914 -0.252 0.000 2.581 102 V HA 0.288 4.408 4.120 -0.000 0.000 0.303 102 V C -0.540 175.219 176.094 -0.558 0.000 1.041 102 V CA -0.710 61.369 62.300 -0.369 0.000 0.907 102 V CB 1.722 33.222 31.823 -0.538 0.000 0.994 102 V HN 0.706 nan 8.190 nan 0.000 0.442 103 H N 4.807 123.800 119.070 -0.129 0.000 2.589 103 H HA 0.425 4.981 4.556 -0.000 0.000 0.335 103 H C 0.777 176.047 175.328 -0.096 0.000 1.019 103 H CA -0.463 55.533 56.048 -0.086 0.000 1.213 103 H CB 2.066 31.810 29.762 -0.031 0.000 1.472 103 H HN 0.501 nan 8.280 nan 0.000 0.508 104 I N 1.665 122.248 120.570 0.020 0.000 2.151 104 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 104 I C 1.544 177.710 176.117 0.081 0.000 1.080 104 I CA 1.614 62.945 61.300 0.053 0.000 1.339 104 I CB -0.002 38.072 38.000 0.123 0.000 1.039 104 I HN 0.550 nan 8.210 nan 0.000 0.409 105 T N -2.261 112.349 114.554 0.092 0.000 2.923 105 T HA 0.179 4.529 4.350 -0.000 0.000 0.281 105 T C -0.004 174.725 174.700 0.047 0.000 0.995 105 T CA -0.837 61.302 62.100 0.065 0.000 0.985 105 T CB 1.124 70.021 68.868 0.049 0.000 1.114 105 T HN 0.219 nan 8.240 nan 0.000 0.548 106 N N 0.944 119.659 118.700 0.026 0.000 2.439 106 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 106 N C 1.527 177.000 175.510 -0.062 0.000 1.088 106 N CA -0.646 52.415 53.050 0.018 0.000 0.940 106 N CB 0.705 39.219 38.487 0.046 0.000 1.180 106 N HN 0.582 nan 8.380 nan 0.000 0.505 107 V N 1.581 121.376 119.914 -0.199 0.000 2.568 107 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 107 V C 1.725 177.652 176.094 -0.280 0.000 1.072 107 V CA 1.254 63.355 62.300 -0.332 0.000 1.084 107 V CB -0.944 30.541 31.823 -0.562 0.000 0.676 107 V HN 0.766 nan 8.190 nan 0.000 0.469 108 H N 0.437 119.448 119.070 -0.098 0.000 2.491 108 H HA -0.047 4.509 4.556 -0.000 0.000 0.290 108 H C 2.209 177.454 175.328 -0.138 0.000 1.050 108 H CA 1.737 57.629 56.048 -0.260 0.000 1.309 108 H CB 0.025 29.604 29.762 -0.306 0.000 1.392 108 H HN 0.539 nan 8.280 nan 0.000 0.554 109 Q N 0.295 120.100 119.800 0.008 0.000 2.472 109 Q HA 0.043 4.383 4.340 -0.000 0.000 0.208 109 Q C 0.751 176.753 176.000 0.005 0.000 0.958 109 Q CA 0.301 56.108 55.803 0.007 0.000 0.932 109 Q CB 0.497 29.232 28.738 -0.006 0.000 1.007 109 Q HN 0.326 nan 8.270 nan 0.000 0.508 110 R N -0.277 120.222 120.500 -0.002 0.000 2.893 110 R HA 0.251 4.591 4.340 -0.000 0.000 0.223 110 R C -0.537 175.643 176.300 -0.200 0.000 1.433 110 R CA -0.860 55.174 56.100 -0.110 0.000 1.063 110 R CB 0.636 30.822 30.300 -0.191 0.000 1.758 110 R HN -0.007 nan 8.270 nan 0.000 0.524 111 E N 1.762 121.715 120.200 -0.411 0.000 2.502 111 E HA -0.055 4.295 4.350 -0.000 0.000 0.261 111 E C -1.882 174.196 176.600 -0.870 0.000 0.974 111 E CA -0.593 55.481 56.400 -0.543 0.000 0.936 111 E CB 0.248 29.566 29.700 -0.637 0.000 0.926 111 E HN 0.263 nan 8.360 nan 0.000 0.459 112 P HA -0.196 nan 4.420 nan 0.000 0.218 112 P C 0.749 177.612 177.300 -0.728 0.000 1.146 112 P CA 0.948 63.511 63.100 -0.895 0.000 0.813 112 P CB -0.044 31.487 31.700 -0.282 0.000 0.778 113 F N -0.174 119.526 119.950 -0.417 0.000 2.333 113 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 113 F C 1.660 177.165 175.800 -0.490 0.000 1.083 113 F CA 0.796 58.593 58.000 -0.339 0.000 1.395 113 F CB -1.274 37.593 39.000 -0.222 0.000 1.056 113 F HN -0.222 nan 8.300 nan 0.000 0.529 114 R N -0.180 119.582 120.500 -1.230 0.000 2.299 114 R HA 0.037 4.377 4.340 -0.000 0.000 0.197 114 R C 1.452 177.419 176.300 -0.554 0.000 0.971 114 R CA 0.892 56.285 56.100 -1.179 0.000 1.030 114 R CB -0.739 28.947 30.300 -1.023 0.000 0.932 114 R HN 0.564 nan 8.270 nan 0.000 0.477 115 H N -0.248 118.602 119.070 -0.367 0.000 2.462 115 H HA 0.023 4.579 4.556 -0.000 0.000 0.292 115 H C 0.286 175.574 175.328 -0.066 0.000 1.049 115 H CA -0.105 55.821 56.048 -0.205 0.000 1.334 115 H CB 0.241 29.954 29.762 -0.081 0.000 1.404 115 H HN -0.045 nan 8.280 nan 0.000 0.544 116 Q N 1.367 121.181 119.800 0.022 0.000 2.304 116 Q HA 0.247 4.587 4.340 -0.000 0.000 0.260 116 Q C -0.221 175.839 176.000 0.100 0.000 0.965 116 Q CA -0.130 55.684 55.803 0.019 0.000 0.898 116 Q CB 1.684 30.395 28.738 -0.045 0.000 1.196 116 Q HN 0.169 nan 8.270 nan 0.000 0.402 117 S N 1.751 117.458 115.700 0.013 0.000 2.536 117 S HA 0.455 4.925 4.470 -0.000 0.000 0.287 117 S C -0.499 174.045 174.600 -0.095 0.000 1.101 117 S CA -0.541 57.683 58.200 0.039 0.000 0.950 117 S CB 0.521 63.803 63.200 0.136 0.000 1.056 117 S HN 0.529 nan 8.310 nan 0.000 0.481 118 Y N 3.351 123.724 120.300 0.121 0.000 2.511 118 Y HA 0.319 4.869 4.550 -0.000 0.000 0.279 118 Y C 1.440 177.407 175.900 0.112 0.000 1.157 118 Y CA 0.371 58.530 58.100 0.098 0.000 1.300 118 Y CB 0.003 38.505 38.460 0.069 0.000 1.052 118 Y HN 0.553 nan 8.280 nan 0.000 0.529 119 L N -2.053 119.324 121.223 0.256 0.000 2.286 119 L HA -0.055 4.285 4.340 -0.000 0.000 0.203 119 L C 2.238 179.285 176.870 0.294 0.000 1.068 119 L CA 0.602 55.629 54.840 0.311 0.000 0.811 119 L CB -0.461 41.770 42.059 0.286 0.000 0.989 119 L HN -0.019 nan 8.230 nan 0.000 0.467 120 S N 0.728 116.542 115.700 0.191 0.000 2.365 120 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 120 S C 1.577 176.219 174.600 0.070 0.000 1.039 120 S CA 1.802 60.074 58.200 0.120 0.000 1.033 120 S CB -0.591 62.677 63.200 0.113 0.000 0.887 120 S HN 0.611 nan 8.310 nan 0.000 0.447 121 D N 0.734 121.185 120.400 0.085 0.000 2.310 121 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 121 D C 1.287 177.612 176.300 0.042 0.000 0.965 121 D CA 0.820 54.853 54.000 0.056 0.000 0.879 121 D CB -0.056 40.782 40.800 0.064 0.000 0.921 121 D HN 0.249 nan 8.370 nan 0.000 0.510 122 K N 0.142 120.585 120.400 0.071 0.000 2.360 122 K HA 0.309 4.629 4.320 -0.000 0.000 0.196 122 K C 0.868 177.312 176.600 -0.261 0.000 1.049 122 K CA -0.018 56.288 56.287 0.032 0.000 1.049 122 K CB 0.847 33.469 32.500 0.204 0.000 0.881 122 K HN 0.166 nan 8.250 nan 0.000 0.542 123 A N 1.094 123.666 122.820 -0.413 0.000 2.448 123 A HA 0.125 4.445 4.320 -0.000 0.000 0.239 123 A C 1.647 178.913 177.584 -0.529 0.000 1.080 123 A CA -0.072 51.383 52.037 -0.971 0.000 0.779 123 A CB 0.395 19.095 19.000 -0.501 0.000 1.026 123 A HN -0.073 nan 8.150 nan 0.000 0.499 124 V N 0.749 120.348 119.914 -0.525 0.000 2.379 124 V HA 0.191 4.311 4.120 -0.000 0.000 0.245 124 V C 1.288 177.283 176.094 -0.166 0.000 1.044 124 V CA 2.182 64.355 62.300 -0.212 0.000 1.036 124 V CB -0.956 30.825 31.823 -0.069 0.000 0.664 124 V HN 1.149 nan 8.190 nan 0.000 0.453 125 A N -1.021 121.676 122.820 -0.205 0.000 2.556 125 A HA 0.733 5.053 4.320 -0.000 0.000 0.294 125 A C -1.381 176.130 177.584 -0.121 0.000 1.091 125 A CA -0.408 51.521 52.037 -0.179 0.000 0.704 125 A CB 2.052 20.882 19.000 -0.284 0.000 1.300 125 A HN 0.011 nan 8.150 nan 0.000 0.406 126 V N 1.512 121.384 119.914 -0.071 0.000 2.487 126 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 126 V C -0.578 175.508 176.094 -0.014 0.000 1.028 126 V CA -0.188 62.105 62.300 -0.012 0.000 0.860 126 V CB 1.273 33.132 31.823 0.060 0.000 0.991 126 V HN 0.673 nan 8.190 nan 0.000 0.427 127 I N 4.947 125.500 120.570 -0.028 0.000 2.355 127 I HA 0.564 4.734 4.170 -0.000 0.000 0.288 127 I C -0.225 175.904 176.117 0.020 0.000 0.999 127 I CA -0.360 60.922 61.300 -0.030 0.000 1.163 127 I CB 1.476 39.421 38.000 -0.091 0.000 1.316 127 I HN 0.831 nan 8.210 nan 0.000 0.454 128 C N 3.072 122.417 119.300 0.076 0.000 2.446 128 C HA 0.872 5.332 4.460 -0.000 0.000 0.329 128 C C 0.820 175.866 174.990 0.093 0.000 1.166 128 C CA 0.123 59.215 59.018 0.124 0.000 1.341 128 C CB 0.527 28.404 27.740 0.229 0.000 1.970 128 C HN 1.167 nan 8.230 nan 0.000 0.452 129 G N 2.812 111.658 108.800 0.077 0.000 2.163 129 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.213 129 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.213 129 G C 0.017 174.959 174.900 0.070 0.000 0.991 129 G CA 0.267 45.408 45.100 0.068 0.000 0.653 129 G HN 1.093 nan 8.290 nan 0.000 0.518 130 L N 1.450 122.716 121.223 0.071 0.000 2.627 130 L HA 0.523 4.863 4.340 -0.000 0.000 0.233 130 L C 1.898 178.856 176.870 0.146 0.000 1.144 130 L CA 1.833 56.743 54.840 0.116 0.000 0.892 130 L CB -0.684 41.444 42.059 0.114 0.000 1.039 130 L HN 1.505 nan 8.230 nan 0.000 0.442 131 G N -0.675 108.190 108.800 0.108 0.000 2.569 131 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.259 131 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.259 131 G C 0.950 175.949 174.900 0.165 0.000 1.263 131 G CA 0.543 45.721 45.100 0.130 0.000 0.928 131 G HN 0.470 nan 8.290 nan 0.000 0.572 132 V N -2.818 117.227 119.914 0.219 0.000 2.626 132 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 132 V C 2.306 178.602 176.094 0.337 0.000 1.067 132 V CA 2.706 65.203 62.300 0.329 0.000 1.081 132 V CB -1.146 30.831 31.823 0.255 0.000 0.686 132 V HN 1.228 nan 8.190 nan 0.000 0.468 133 Y N 3.219 123.597 120.300 0.131 0.000 2.315 133 Y HA 0.011 4.561 4.550 -0.000 0.000 0.288 133 Y C 2.357 178.309 175.900 0.085 0.000 1.154 133 Y CA 1.163 59.323 58.100 0.100 0.000 1.229 133 Y CB -0.937 37.561 38.460 0.064 0.000 0.980 133 Y HN 0.265 nan 8.280 nan 0.000 0.540 134 G N -0.291 108.502 108.800 -0.011 0.000 2.556 134 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.220 134 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.220 134 G C 1.404 176.177 174.900 -0.213 0.000 1.156 134 G CA 1.636 46.640 45.100 -0.160 0.000 0.766 134 G HN 0.541 nan 8.290 nan 0.000 0.583 135 Y N 0.969 121.230 120.300 -0.065 0.000 2.181 135 Y HA -0.104 4.446 4.550 -0.000 0.000 0.288 135 Y C 3.393 179.236 175.900 -0.094 0.000 1.146 135 Y CA 1.682 59.751 58.100 -0.051 0.000 1.164 135 Y CB -0.882 37.574 38.460 -0.007 0.000 0.982 135 Y HN 0.145 nan 8.280 nan 0.000 0.515 136 T N -0.096 114.473 114.554 0.024 0.000 2.708 136 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 136 T C 2.243 176.837 174.700 -0.177 0.000 1.037 136 T CA 1.390 63.455 62.100 -0.059 0.000 1.146 136 T CB -0.717 68.139 68.868 -0.021 0.000 0.865 136 T HN 0.456 nan 8.240 nan 0.000 0.435 137 A N 1.461 124.030 122.820 -0.419 0.000 1.908 137 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 137 A C 2.622 180.138 177.584 -0.112 0.000 1.181 137 A CA 1.993 53.841 52.037 -0.314 0.000 0.627 137 A CB -1.083 17.669 19.000 -0.412 0.000 0.818 137 A HN 0.526 nan 8.150 nan 0.000 0.445 138 A N -0.360 122.406 122.820 -0.091 0.000 1.930 138 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 138 A C 2.112 179.702 177.584 0.010 0.000 1.175 138 A CA 1.359 53.387 52.037 -0.014 0.000 0.627 138 A CB -0.519 18.482 19.000 0.001 0.000 0.815 138 A HN 0.498 nan 8.150 nan 0.000 0.443 139 I N -0.583 119.992 120.570 0.009 0.000 2.202 139 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 139 I C 2.476 178.568 176.117 -0.043 0.000 1.091 139 I CA 1.099 62.393 61.300 -0.009 0.000 1.368 139 I CB -0.378 37.636 38.000 0.025 0.000 1.058 139 I HN 0.262 nan 8.210 nan 0.000 0.410 140 E N 0.405 120.592 120.200 -0.022 0.000 2.114 140 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 140 E C 2.022 178.601 176.600 -0.035 0.000 1.008 140 E CA 1.807 58.197 56.400 -0.017 0.000 0.810 140 E CB -0.498 29.207 29.700 0.007 0.000 0.739 140 E HN 0.552 nan 8.360 nan 0.000 0.456 141 Y N 0.851 121.072 120.300 -0.132 0.000 2.133 141 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 141 Y C 2.317 178.032 175.900 -0.307 0.000 1.134 141 Y CA 1.750 59.760 58.100 -0.149 0.000 1.133 141 Y CB -0.495 37.897 38.460 -0.113 0.000 0.987 141 Y HN 0.040 nan 8.280 nan 0.000 0.502 142 A N 0.679 123.250 122.820 -0.416 0.000 1.881 142 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 142 A C 2.103 179.403 177.584 -0.474 0.000 1.215 142 A CA 2.357 53.845 52.037 -0.915 0.000 0.648 142 A CB -1.466 17.173 19.000 -0.602 0.000 0.832 142 A HN 0.549 nan 8.150 nan 0.000 0.455 143 L N -1.029 120.048 121.223 -0.243 0.000 2.633 143 L HA -0.065 4.275 4.340 -0.000 0.000 0.235 143 L C 1.102 177.897 176.870 -0.124 0.000 1.163 143 L CA 0.790 55.553 54.840 -0.130 0.000 0.859 143 L CB -0.520 41.495 42.059 -0.073 0.000 0.973 143 L HN 0.447 nan 8.230 nan 0.000 0.451 144 N N -2.408 116.176 118.700 -0.194 0.000 2.159 144 N HA 0.045 4.785 4.740 -0.000 0.000 0.217 144 N C -0.207 175.191 175.510 -0.186 0.000 1.223 144 N CA -0.309 52.632 53.050 -0.181 0.000 0.896 144 N CB 0.555 38.915 38.487 -0.211 0.000 1.064 144 N HN 0.100 nan 8.380 nan 0.000 0.518 145 Y N 1.925 122.028 120.300 -0.330 0.000 2.336 145 Y HA 0.216 4.766 4.550 -0.000 0.000 0.331 145 Y C 0.695 176.552 175.900 -0.070 0.000 1.211 145 Y CA 0.151 58.120 58.100 -0.219 0.000 1.346 145 Y CB 0.532 38.916 38.460 -0.126 0.000 1.271 145 Y HN -0.000 nan 8.280 nan 0.000 0.538 146 Q N 0.000 119.603 119.800 -0.328 0.000 2.315 146 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 146 Q CA 0.000 55.709 55.803 -0.156 0.000 1.022 146 Q CB 0.000 28.615 28.738 -0.205 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481