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 1e9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSAVCVLSG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADSN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 T N 0.771 115.343 114.554 0.031 0.000 2.990 2 T HA 0.363 4.713 4.350 0.000 0.000 0.250 2 T C 0.458 175.197 174.700 0.066 0.000 1.041 2 T CA 1.189 63.315 62.100 0.042 0.000 1.010 2 T CB 0.053 68.942 68.868 0.035 0.000 1.003 2 T HN 0.767 nan 8.240 nan 0.000 0.499 3 S N 0.514 116.257 115.700 0.071 0.000 2.540 3 S HA 0.827 5.297 4.470 0.000 0.000 0.275 3 S C -0.921 173.751 174.600 0.120 0.000 1.123 3 S CA -0.875 57.392 58.200 0.112 0.000 0.907 3 S CB 2.242 65.503 63.200 0.102 0.000 1.081 3 S HN 0.447 nan 8.310 nan 0.000 0.476 4 A N 1.215 124.156 122.820 0.202 0.000 2.566 4 A HA 0.975 5.295 4.320 0.000 0.000 0.292 4 A C -1.388 176.417 177.584 0.370 0.000 1.112 4 A CA -0.905 51.247 52.037 0.190 0.000 0.707 4 A CB 1.659 20.662 19.000 0.004 0.000 1.302 4 A HN 0.991 nan 8.150 nan 0.000 0.409 5 V N -0.838 119.240 119.914 0.272 0.000 3.147 5 V HA 0.731 4.851 4.120 0.000 0.000 0.306 5 V C -1.456 174.747 176.094 0.183 0.000 1.209 5 V CA -0.175 62.252 62.300 0.212 0.000 1.023 5 V CB 1.863 33.735 31.823 0.082 0.000 1.059 5 V HN 1.875 nan 8.190 nan 0.000 0.435 6 C N 4.815 124.193 119.300 0.130 0.000 2.701 6 C HA 0.789 5.249 4.460 0.000 0.000 0.336 6 C C -1.158 173.844 174.990 0.020 0.000 1.123 6 C CA -0.284 58.800 59.018 0.111 0.000 1.326 6 C CB 0.878 28.777 27.740 0.265 0.000 1.833 6 C HN 0.852 nan 8.230 nan 0.000 0.473 7 V N 7.068 126.987 119.914 0.010 0.000 2.370 7 V HA 0.416 4.536 4.120 0.000 0.000 0.283 7 V C -0.014 176.083 176.094 0.005 0.000 1.023 7 V CA -0.299 61.996 62.300 -0.008 0.000 0.857 7 V CB 1.364 33.181 31.823 -0.010 0.000 0.985 7 V HN 0.758 nan 8.190 nan 0.000 0.443 8 L N 4.517 125.743 121.223 0.005 0.000 2.276 8 L HA 0.602 4.942 4.340 0.000 0.000 0.286 8 L C 0.275 177.139 176.870 -0.009 0.000 1.061 8 L CA 0.316 55.160 54.840 0.007 0.000 0.807 8 L CB 1.254 43.325 42.059 0.021 0.000 1.177 8 L HN 0.634 nan 8.230 nan 0.000 0.429 9 S N 1.037 116.729 115.700 -0.013 0.000 2.569 9 S HA 0.897 5.367 4.470 0.000 0.000 0.280 9 S C -0.067 174.519 174.600 -0.023 0.000 1.111 9 S CA -0.534 57.655 58.200 -0.018 0.000 0.887 9 S CB 2.328 65.520 63.200 -0.014 0.000 1.095 9 S HN 0.810 nan 8.310 nan 0.000 0.476 10 G N -0.024 108.762 108.800 -0.023 0.000 2.870 10 G HA2 0.448 4.408 3.960 0.000 0.000 0.299 10 G HA3 0.448 4.408 3.960 0.000 0.000 0.299 10 G C -0.917 173.972 174.900 -0.019 0.000 1.324 10 G CA -0.604 44.481 45.100 -0.025 0.000 0.808 10 G HN 0.570 nan 8.290 nan 0.000 0.535 11 D N -0.174 120.216 120.400 -0.017 0.000 2.355 11 D HA 0.120 4.760 4.640 0.000 0.000 0.218 11 D C 1.341 177.635 176.300 -0.010 0.000 1.004 11 D CA 0.860 54.853 54.000 -0.012 0.000 0.880 11 D CB 0.923 41.717 40.800 -0.009 0.000 0.911 11 D HN 0.381 nan 8.370 nan 0.000 0.528 12 G N 1.445 110.237 108.800 -0.013 0.000 3.008 12 G HA2 0.307 4.267 3.960 0.000 0.000 0.181 12 G HA3 0.307 4.267 3.960 0.000 0.000 0.181 12 G C -1.772 173.118 174.900 -0.016 0.000 1.309 12 G CA -0.522 44.571 45.100 -0.012 0.000 1.009 12 G HN -0.123 nan 8.290 nan 0.000 0.584 13 P HA 0.188 nan 4.420 nan 0.000 0.261 13 P C -0.012 177.269 177.300 -0.031 0.000 1.268 13 P CA -0.053 63.034 63.100 -0.021 0.000 0.833 13 P CB 0.401 32.091 31.700 -0.018 0.000 1.231 14 V N 2.842 122.733 119.914 -0.039 0.000 2.508 14 V HA 0.132 4.252 4.120 0.000 0.000 0.281 14 V C 0.621 176.689 176.094 -0.044 0.000 1.041 14 V CA 0.285 62.552 62.300 -0.055 0.000 1.016 14 V CB 0.344 32.122 31.823 -0.075 0.000 0.984 14 V HN 0.312 nan 8.190 nan 0.000 0.478 15 Q N 3.873 123.646 119.800 -0.045 0.000 2.511 15 Q HA 0.879 5.219 4.340 0.000 0.000 0.289 15 Q C -0.507 175.471 176.000 -0.037 0.000 1.021 15 Q CA -0.912 54.870 55.803 -0.034 0.000 0.785 15 Q CB 2.887 31.610 28.738 -0.026 0.000 1.472 15 Q HN 0.807 nan 8.270 nan 0.000 0.411 16 G N 0.060 108.843 108.800 -0.029 0.000 2.466 16 G HA2 0.533 4.493 3.960 0.000 0.000 0.291 16 G HA3 0.533 4.493 3.960 0.000 0.000 0.291 16 G C -1.614 173.263 174.900 -0.039 0.000 1.460 16 G CA -0.521 44.558 45.100 -0.036 0.000 0.791 16 G HN 0.502 nan 8.290 nan 0.000 0.505 17 T N 1.171 115.689 114.554 -0.060 0.000 2.879 17 T HA 0.593 4.943 4.350 0.000 0.000 0.290 17 T C -0.579 174.008 174.700 -0.187 0.000 0.993 17 T CA -0.413 61.614 62.100 -0.122 0.000 0.975 17 T CB 1.182 69.981 68.868 -0.115 0.000 0.981 17 T HN 0.428 nan 8.240 nan 0.000 0.439 18 I N 3.560 123.980 120.570 -0.249 0.000 2.465 18 I HA 0.423 4.593 4.170 0.000 0.000 0.291 18 I C 0.002 175.820 176.117 -0.499 0.000 1.014 18 I CA -0.788 60.334 61.300 -0.296 0.000 1.093 18 I CB 1.663 39.551 38.000 -0.187 0.000 1.267 18 I HN 0.626 nan 8.210 nan 0.000 0.431 19 H N 5.378 124.275 119.070 -0.289 0.000 2.621 19 H HA 0.595 5.151 4.556 -0.000 0.000 0.360 19 H C -1.301 173.805 175.328 -0.370 0.000 1.163 19 H CA -0.352 55.593 56.048 -0.170 0.000 1.194 19 H CB 2.394 32.119 29.762 -0.062 0.000 1.649 19 H HN 0.286 nan 8.280 nan 0.000 0.532 20 F N 0.422 120.469 119.950 0.163 0.000 2.556 20 F HA 0.305 4.832 4.527 -0.000 0.000 0.314 20 F C 0.169 176.022 175.800 0.089 0.000 1.106 20 F CA -0.624 57.440 58.000 0.106 0.000 0.911 20 F CB 2.409 41.452 39.000 0.071 0.000 1.190 20 F HN 0.410 nan 8.300 nan 0.000 0.448 21 E N 1.628 121.969 120.200 0.234 0.000 2.278 21 E HA 0.686 5.036 4.350 0.000 0.000 0.272 21 E C -1.388 175.285 176.600 0.122 0.000 0.890 21 E CA -0.893 55.596 56.400 0.148 0.000 0.770 21 E CB 1.903 31.659 29.700 0.094 0.000 1.212 21 E HN 0.776 nan 8.360 nan 0.000 0.415 22 A N 4.280 127.159 122.820 0.099 0.000 2.450 22 A HA 0.335 4.655 4.320 0.000 0.000 0.255 22 A C -0.253 177.367 177.584 0.059 0.000 1.096 22 A CA 0.132 52.215 52.037 0.077 0.000 0.778 22 A CB 0.282 19.317 19.000 0.059 0.000 1.031 22 A HN 0.504 nan 8.150 nan 0.000 0.494 23 K N 2.891 123.324 120.400 0.055 0.000 2.687 23 K HA 0.518 4.838 4.320 0.000 0.000 0.249 23 K C 0.462 177.085 176.600 0.038 0.000 0.994 23 K CA 0.360 56.672 56.287 0.042 0.000 0.913 23 K CB 0.624 33.149 32.500 0.041 0.000 1.202 23 K HN 2.026 nan 8.250 nan 0.000 0.460 24 G N 3.511 112.329 108.800 0.030 0.000 2.531 24 G HA2 -0.326 3.634 3.960 0.000 0.000 0.274 24 G HA3 -0.326 3.634 3.960 0.000 0.000 0.274 24 G C -0.182 174.736 174.900 0.030 0.000 1.159 24 G CA 0.453 45.569 45.100 0.026 0.000 0.969 24 G HN 0.836 nan 8.290 nan 0.000 0.554 25 D N 1.196 121.614 120.400 0.031 0.000 2.615 25 D HA 0.385 5.025 4.640 0.000 0.000 0.236 25 D C 0.981 177.310 176.300 0.048 0.000 1.233 25 D CA 1.016 55.037 54.000 0.035 0.000 0.829 25 D CB -0.383 40.434 40.800 0.028 0.000 1.024 25 D HN 1.001 nan 8.370 nan 0.000 0.490 26 T N -3.158 111.428 114.554 0.053 0.000 2.926 26 T HA 0.671 5.021 4.350 0.000 0.000 0.289 26 T C -0.496 174.253 174.700 0.082 0.000 1.054 26 T CA -0.805 61.335 62.100 0.066 0.000 1.015 26 T CB 2.001 70.905 68.868 0.059 0.000 1.167 26 T HN -0.136 nan 8.240 nan 0.000 0.526 27 V N 1.642 121.618 119.914 0.104 0.000 2.487 27 V HA 0.503 4.623 4.120 0.000 0.000 0.298 27 V C -0.320 175.856 176.094 0.137 0.000 1.028 27 V CA -0.840 61.543 62.300 0.138 0.000 0.860 27 V CB 1.724 33.657 31.823 0.184 0.000 0.991 27 V HN 0.891 nan 8.190 nan 0.000 0.427 28 V N 5.825 125.813 119.914 0.123 0.000 2.383 28 V HA 0.401 4.521 4.120 0.000 0.000 0.275 28 V C -0.063 176.078 176.094 0.078 0.000 1.036 28 V CA -0.427 61.926 62.300 0.089 0.000 0.889 28 V CB 1.663 33.522 31.823 0.060 0.000 0.985 28 V HN 0.615 nan 8.190 nan 0.000 0.459 29 V N 5.123 125.061 119.914 0.041 0.000 2.357 29 V HA 0.651 4.771 4.120 0.000 0.000 0.284 29 V C 0.291 176.341 176.094 -0.073 0.000 1.018 29 V CA -0.282 61.970 62.300 -0.079 0.000 0.841 29 V CB 1.599 33.419 31.823 -0.005 0.000 0.991 29 V HN 1.048 nan 8.190 nan 0.000 0.437 30 T N 1.142 115.634 114.554 -0.104 0.000 2.887 30 T HA 1.005 5.355 4.350 0.000 0.000 0.292 30 T C -0.024 174.656 174.700 -0.033 0.000 1.087 30 T CA -0.231 61.843 62.100 -0.042 0.000 1.009 30 T CB 2.310 71.175 68.868 -0.005 0.000 1.203 30 T HN 1.534 nan 8.240 nan 0.000 0.518 31 G N 0.269 109.061 108.800 -0.013 0.000 2.357 31 G HA2 0.475 4.435 3.960 0.000 0.000 0.289 31 G HA3 0.475 4.435 3.960 0.000 0.000 0.289 31 G C -1.075 173.795 174.900 -0.050 0.000 1.302 31 G CA -0.269 44.830 45.100 -0.001 0.000 0.936 31 G HN 1.826 nan 8.290 nan 0.000 0.513 32 S N -1.300 114.366 115.700 -0.056 0.000 2.556 32 S HA 0.828 5.298 4.470 0.000 0.000 0.271 32 S C -0.990 173.560 174.600 -0.083 0.000 1.135 32 S CA -0.845 57.310 58.200 -0.073 0.000 0.858 32 S CB 2.097 65.269 63.200 -0.045 0.000 1.114 32 S HN 1.045 nan 8.310 nan 0.000 0.468 33 I N 2.049 122.557 120.570 -0.103 0.000 2.533 33 I HA 0.541 4.711 4.170 0.000 0.000 0.290 33 I C -0.049 176.013 176.117 -0.091 0.000 1.056 33 I CA -0.539 60.700 61.300 -0.102 0.000 1.057 33 I CB 2.542 40.456 38.000 -0.142 0.000 1.240 33 I HN 0.948 nan 8.210 nan 0.000 0.423 34 T N 0.407 114.916 114.554 -0.073 0.000 2.940 34 T HA 0.710 5.060 4.350 0.000 0.000 0.288 34 T C 0.733 175.391 174.700 -0.069 0.000 1.045 34 T CA -0.091 61.971 62.100 -0.064 0.000 1.018 34 T CB 1.830 70.672 68.868 -0.043 0.000 1.151 34 T HN 1.094 nan 8.240 nan 0.000 0.529 35 G N 0.219 108.984 108.800 -0.058 0.000 2.141 35 G HA2 -0.167 3.793 3.960 0.000 0.000 0.242 35 G HA3 -0.167 3.793 3.960 0.000 0.000 0.242 35 G C -0.135 174.721 174.900 -0.074 0.000 0.982 35 G CA 0.176 45.244 45.100 -0.053 0.000 0.662 35 G HN 0.850 nan 8.290 nan 0.000 0.527 36 L N 0.987 122.148 121.223 -0.105 0.000 2.416 36 L HA 0.652 4.992 4.340 0.000 0.000 0.262 36 L C 1.411 178.268 176.870 -0.022 0.000 1.093 36 L CA -0.370 54.374 54.840 -0.160 0.000 0.801 36 L CB 1.126 42.983 42.059 -0.338 0.000 1.191 36 L HN 0.323 nan 8.230 nan 0.000 0.459 37 T N -1.960 112.640 114.554 0.077 0.000 2.897 37 T HA 0.209 4.559 4.350 0.000 0.000 0.294 37 T C -0.033 174.785 174.700 0.195 0.000 1.004 37 T CA -0.965 61.218 62.100 0.137 0.000 1.106 37 T CB 0.768 69.726 68.868 0.151 0.000 0.949 37 T HN 0.659 nan 8.240 nan 0.000 0.520 38 E N 1.706 121.967 120.200 0.103 0.000 2.437 38 E HA 0.420 4.770 4.350 0.000 0.000 0.263 38 E C 0.667 177.310 176.600 0.073 0.000 1.030 38 E CA -0.497 55.954 56.400 0.084 0.000 0.934 38 E CB -0.245 29.479 29.700 0.039 0.000 0.943 38 E HN 1.318 nan 8.360 nan 0.000 0.444 39 G N 1.897 110.729 108.800 0.052 0.000 2.462 39 G HA2 -0.127 3.833 3.960 0.000 0.000 0.685 39 G HA3 -0.127 3.833 3.960 0.000 0.000 0.685 39 G C -1.321 173.547 174.900 -0.054 0.000 1.295 39 G CA -0.458 44.630 45.100 -0.020 0.000 0.941 39 G HN 0.643 nan 8.290 nan 0.000 0.554 40 D N 0.649 120.977 120.400 -0.119 0.000 2.382 40 D HA 0.565 5.205 4.640 0.000 0.000 0.245 40 D C 0.222 176.334 176.300 -0.313 0.000 1.120 40 D CA 0.738 54.674 54.000 -0.106 0.000 0.890 40 D CB 0.676 41.442 40.800 -0.056 0.000 1.201 40 D HN 0.479 nan 8.370 nan 0.000 0.433 41 H N -0.906 118.178 119.070 0.024 0.000 2.759 41 H HA 0.492 5.048 4.556 0.000 0.000 0.354 41 H C 0.524 175.899 175.328 0.078 0.000 1.074 41 H CA -0.777 55.304 56.048 0.055 0.000 1.226 41 H CB 1.665 31.452 29.762 0.041 0.000 1.648 41 H HN 0.388 nan 8.280 nan 0.000 0.529 42 G N 1.270 110.190 108.800 0.200 0.000 2.491 42 G HA2 0.266 4.226 3.960 0.000 0.000 0.238 42 G HA3 0.266 4.226 3.960 0.000 0.000 0.238 42 G C -1.074 173.841 174.900 0.025 0.000 1.277 42 G CA 0.075 45.222 45.100 0.078 0.000 0.851 42 G HN 0.439 nan 8.290 nan 0.000 0.573 43 F N 2.196 121.871 119.950 -0.460 0.000 2.828 43 F HA 0.461 4.988 4.527 -0.000 0.000 0.355 43 F C -0.457 175.205 175.800 -0.230 0.000 1.200 43 F CA -1.009 56.845 58.000 -0.244 0.000 1.062 43 F CB 0.828 39.794 39.000 -0.056 0.000 1.351 43 F HN 0.616 nan 8.300 nan 0.000 0.504 44 H N 2.612 121.665 119.070 -0.028 0.000 2.865 44 H HA 0.703 5.259 4.556 0.000 0.000 0.372 44 H C -1.168 174.145 175.328 -0.025 0.000 1.173 44 H CA -1.537 54.456 56.048 -0.091 0.000 1.147 44 H CB 2.232 31.878 29.762 -0.193 0.000 1.805 44 H HN 0.176 nan 8.280 nan 0.000 0.553 45 V N 2.680 122.649 119.914 0.093 0.000 2.364 45 V HA 0.104 4.224 4.120 0.000 0.000 0.272 45 V C 0.180 176.376 176.094 0.169 0.000 1.036 45 V CA -0.434 61.923 62.300 0.094 0.000 0.880 45 V CB 0.142 31.988 31.823 0.039 0.000 0.991 45 V HN 0.709 nan 8.190 nan 0.000 0.460 46 H N 2.843 121.960 119.070 0.077 0.000 2.488 46 H HA 0.204 4.760 4.556 0.000 0.000 0.347 46 H C 0.716 176.008 175.328 -0.061 0.000 1.174 46 H CA -0.356 55.750 56.048 0.097 0.000 1.307 46 H CB 2.176 32.014 29.762 0.127 0.000 1.517 46 H HN 0.667 nan 8.280 nan 0.000 0.554 47 Q N 1.712 121.461 119.800 -0.086 0.000 2.050 47 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 47 Q C -0.413 175.251 176.000 -0.560 0.000 0.980 47 Q CA 1.436 56.982 55.803 -0.428 0.000 0.840 47 Q CB 0.271 28.543 28.738 -0.777 0.000 0.898 47 Q HN 0.338 nan 8.270 nan 0.000 0.424 48 F N -1.377 118.584 119.950 0.018 0.000 2.470 48 F HA 0.459 4.986 4.527 0.000 0.000 0.329 48 F C 0.915 176.698 175.800 -0.028 0.000 1.072 48 F CA -0.794 57.196 58.000 -0.016 0.000 0.989 48 F CB 1.488 40.490 39.000 0.004 0.000 1.193 48 F HN -0.078 nan 8.300 nan 0.000 0.481 49 G N 0.743 109.633 108.800 0.151 0.000 3.882 49 G HA2 0.107 4.067 3.960 0.000 0.000 0.283 49 G HA3 0.107 4.067 3.960 0.000 0.000 0.283 49 G C -0.919 174.019 174.900 0.062 0.000 1.283 49 G CA -0.122 45.012 45.100 0.057 0.000 1.402 49 G HN 0.487 nan 8.290 nan 0.000 0.618 50 D N 0.391 120.846 120.400 0.091 0.000 2.414 50 D HA 0.121 4.761 4.640 0.000 0.000 0.232 50 D C 0.124 176.440 176.300 0.027 0.000 1.070 50 D CA -0.674 53.352 54.000 0.042 0.000 0.839 50 D CB 1.186 41.997 40.800 0.019 0.000 1.079 50 D HN 0.102 nan 8.370 nan 0.000 0.521 51 N N 2.039 120.745 118.700 0.009 0.000 2.273 51 N HA -0.032 4.708 4.740 0.000 0.000 0.231 51 N C 1.246 176.752 175.510 -0.006 0.000 1.134 51 N CA 0.231 53.282 53.050 0.001 0.000 0.856 51 N CB 0.306 38.791 38.487 -0.003 0.000 1.068 51 N HN 0.350 nan 8.380 nan 0.000 0.510 52 T N -2.486 112.062 114.554 -0.010 0.000 2.881 52 T HA -0.126 4.224 4.350 0.000 0.000 0.270 52 T C 0.881 175.573 174.700 -0.013 0.000 1.068 52 T CA 1.144 63.235 62.100 -0.014 0.000 1.131 52 T CB -0.137 68.718 68.868 -0.021 0.000 0.871 52 T HN 0.259 nan 8.240 nan 0.000 0.479 53 Q N 1.261 121.055 119.800 -0.011 0.000 2.490 53 Q HA 0.495 4.835 4.340 0.000 0.000 0.397 53 Q C 1.028 177.023 176.000 -0.008 0.000 0.937 53 Q CA -0.255 55.543 55.803 -0.009 0.000 1.108 53 Q CB 0.744 29.478 28.738 -0.008 0.000 1.336 53 Q HN 0.639 nan 8.270 nan 0.000 0.410 54 G N 0.350 109.144 108.800 -0.011 0.000 2.574 54 G HA2 -0.374 3.586 3.960 0.000 0.000 0.286 54 G HA3 -0.374 3.586 3.960 0.000 0.000 0.286 54 G C 0.778 175.666 174.900 -0.020 0.000 1.212 54 G CA 0.110 45.201 45.100 -0.015 0.000 0.979 54 G HN 0.501 nan 8.290 nan 0.000 0.557 55 c N 0.502 119.081 118.600 -0.035 0.000 2.514 55 c HA 0.224 4.794 4.570 0.000 0.000 0.271 55 c C 3.083 177.145 174.090 -0.047 0.000 1.399 55 c CA 1.608 57.901 56.329 -0.060 0.000 1.765 55 c CB -1.371 41.077 42.510 -0.102 0.000 1.893 55 c HN 0.817 nan 8.230 nan 0.000 0.531 56 T N 1.718 116.261 114.554 -0.019 0.000 2.788 56 T HA -0.141 4.210 4.350 0.000 0.000 0.268 56 T C 1.869 176.588 174.700 0.032 0.000 1.044 56 T CA 1.974 64.078 62.100 0.007 0.000 1.139 56 T CB -0.336 68.538 68.868 0.010 0.000 0.867 56 T HN 0.751 nan 8.240 nan 0.000 0.454 57 S N 1.317 117.033 115.700 0.025 0.000 2.607 57 S HA 0.294 4.764 4.470 0.000 0.000 0.224 57 S C 2.065 176.729 174.600 0.105 0.000 0.969 57 S CA 0.368 58.592 58.200 0.040 0.000 0.927 57 S CB -0.321 62.882 63.200 0.005 0.000 0.772 57 S HN 0.488 nan 8.310 nan 0.000 0.533 58 A N 1.359 124.249 122.820 0.117 0.000 2.167 58 A HA 0.521 4.841 4.320 0.000 0.000 0.214 58 A C 1.544 179.330 177.584 0.338 0.000 1.151 58 A CA 0.594 52.746 52.037 0.191 0.000 0.735 58 A CB -1.147 17.899 19.000 0.077 0.000 0.802 58 A HN 1.400 nan 8.150 nan 0.000 0.467 59 G N -0.941 108.051 108.800 0.320 0.000 2.681 59 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 59 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 59 G C -2.716 172.372 174.900 0.314 0.000 1.353 59 G CA -0.272 45.044 45.100 0.360 0.000 0.872 59 G HN 0.454 nan 8.290 nan 0.000 0.557 60 P HA 0.360 nan 4.420 nan 0.000 0.293 60 P C -0.096 177.053 177.300 -0.251 0.000 1.304 60 P CA -0.477 62.586 63.100 -0.061 0.000 0.767 60 P CB 0.273 31.897 31.700 -0.127 0.000 1.247 61 H N -1.439 117.344 119.070 -0.478 0.000 2.790 61 H HA 0.081 4.637 4.556 0.000 0.000 0.358 61 H C -0.040 175.095 175.328 -0.321 0.000 1.103 61 H CA -0.604 55.123 56.048 -0.536 0.000 1.426 61 H CB -0.082 29.433 29.762 -0.413 0.000 1.424 61 H HN 0.256 nan 8.280 nan 0.000 0.599 62 F N 3.342 123.175 119.950 -0.195 0.000 2.538 62 F HA -0.006 4.521 4.527 0.000 0.000 0.382 62 F C 0.081 175.756 175.800 -0.208 0.000 1.069 62 F CA -0.557 57.318 58.000 -0.208 0.000 1.138 62 F CB -0.367 38.541 39.000 -0.153 0.000 1.068 62 F HN 0.478 nan 8.300 nan 0.000 0.556 63 N N 8.209 126.665 118.700 -0.408 0.000 2.752 63 N HA 0.352 5.092 4.740 0.000 0.000 0.260 63 N C -2.110 173.145 175.510 -0.425 0.000 1.562 63 N CA -1.722 51.060 53.050 -0.446 0.000 0.788 63 N CB 0.723 38.962 38.487 -0.413 0.000 1.192 63 N HN 0.237 nan 8.380 nan 0.000 0.503 64 P HA -0.028 nan 4.420 nan 0.000 0.223 64 P C 0.785 177.951 177.300 -0.223 0.000 1.151 64 P CA 0.740 63.614 63.100 -0.378 0.000 0.787 64 P CB 0.623 32.062 31.700 -0.434 0.000 0.788 65 L N -0.798 120.267 121.223 -0.264 0.000 2.628 65 L HA 0.154 4.494 4.340 0.000 0.000 0.229 65 L C 0.281 177.094 176.870 -0.094 0.000 1.137 65 L CA -0.054 54.697 54.840 -0.149 0.000 0.909 65 L CB -0.538 41.409 42.059 -0.186 0.000 1.137 65 L HN -0.170 nan 8.230 nan 0.000 0.470 66 S N 0.494 116.138 115.700 -0.094 0.000 3.608 66 S HA -0.179 4.291 4.470 0.000 0.000 0.382 66 S C 0.183 174.778 174.600 -0.009 0.000 0.945 66 S CA 0.855 59.028 58.200 -0.046 0.000 1.256 66 S CB -1.382 61.799 63.200 -0.033 0.000 0.913 66 S HN 0.460 nan 8.310 nan 0.000 0.518 67 K N 0.476 120.892 120.400 0.027 0.000 2.288 67 K HA 0.514 4.834 4.320 0.000 0.000 0.234 67 K C 0.399 177.045 176.600 0.077 0.000 1.037 67 K CA -1.025 55.275 56.287 0.022 0.000 0.914 67 K CB 1.056 33.533 32.500 -0.039 0.000 1.197 67 K HN 0.110 nan 8.250 nan 0.000 0.471 68 K N 0.643 121.022 120.400 -0.036 0.000 2.098 68 K HA 0.119 4.439 4.320 0.000 0.000 0.244 68 K C -0.288 176.065 176.600 -0.412 0.000 1.014 68 K CA -0.536 55.709 56.287 -0.069 0.000 0.917 68 K CB 0.504 32.974 32.500 -0.049 0.000 1.072 68 K HN 0.460 nan 8.250 nan 0.000 0.477 69 H N -0.674 118.036 119.070 -0.601 0.000 2.764 69 H HA 0.279 4.835 4.556 0.000 0.000 0.341 69 H C -0.065 175.047 175.328 -0.360 0.000 1.072 69 H CA 0.890 56.487 56.048 -0.753 0.000 1.444 69 H CB 0.608 30.184 29.762 -0.311 0.000 1.458 69 H HN 0.655 nan 8.280 nan 0.000 0.572 70 G N 1.895 110.191 108.800 -0.840 0.000 2.827 70 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 70 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 70 G C -0.412 174.188 174.900 -0.499 0.000 1.362 70 G CA -0.527 44.274 45.100 -0.499 0.000 0.809 70 G HN 0.890 nan 8.290 nan 0.000 0.522 71 G N -0.995 107.661 108.800 -0.240 0.000 2.522 71 G HA2 0.561 4.522 3.960 0.000 0.000 0.304 71 G HA3 0.561 4.522 3.960 0.000 0.000 0.304 71 G C -1.138 173.694 174.900 -0.113 0.000 1.210 71 G CA -0.963 44.054 45.100 -0.137 0.000 0.960 71 G HN 0.338 nan 8.290 nan 0.000 0.497 72 P HA -0.017 nan 4.420 nan 0.000 0.220 72 P C 1.007 178.290 177.300 -0.028 0.000 1.148 72 P CA 1.115 64.199 63.100 -0.027 0.000 0.803 72 P CB 0.293 32.006 31.700 0.022 0.000 0.782 73 K N -0.745 119.639 120.400 -0.027 0.000 2.444 73 K HA 0.072 4.392 4.320 0.000 0.000 0.193 73 K C 0.204 176.782 176.600 -0.036 0.000 1.024 73 K CA -0.008 56.266 56.287 -0.022 0.000 1.077 73 K CB -0.028 32.465 32.500 -0.012 0.000 0.833 73 K HN 0.172 nan 8.250 nan 0.000 0.517 74 D N 1.167 121.532 120.400 -0.059 0.000 2.304 74 D HA -0.016 4.624 4.640 0.000 0.000 0.247 74 D C 0.729 176.985 176.300 -0.072 0.000 1.089 74 D CA 0.065 54.023 54.000 -0.070 0.000 0.910 74 D CB 1.647 42.386 40.800 -0.101 0.000 1.199 74 D HN 0.055 nan 8.370 nan 0.000 0.426 75 E N 0.673 120.837 120.200 -0.060 0.000 2.152 75 E HA -0.166 4.184 4.350 0.000 0.000 0.192 75 E C 0.049 176.604 176.600 -0.074 0.000 0.983 75 E CA 0.634 57.001 56.400 -0.055 0.000 0.818 75 E CB 0.321 29.997 29.700 -0.039 0.000 0.758 75 E HN 0.281 nan 8.360 nan 0.000 0.467 76 E N 0.817 120.964 120.200 -0.088 0.000 1.993 76 E HA 0.144 4.494 4.350 0.000 0.000 0.271 76 E C -1.041 175.456 176.600 -0.171 0.000 1.008 76 E CA -0.369 55.966 56.400 -0.108 0.000 0.814 76 E CB 0.201 29.849 29.700 -0.087 0.000 1.098 76 E HN 0.190 nan 8.360 nan 0.000 0.407 77 R N 1.796 122.179 120.500 -0.195 0.000 2.752 77 R HA 0.470 4.810 4.340 0.000 0.000 0.271 77 R C -0.808 175.352 176.300 -0.234 0.000 1.026 77 R CA -0.973 54.949 56.100 -0.297 0.000 0.901 77 R CB 0.728 30.880 30.300 -0.246 0.000 1.243 77 R HN 0.342 nan 8.270 nan 0.000 0.463 78 H N -0.470 118.497 119.070 -0.171 0.000 2.547 78 H HA 0.135 4.691 4.556 0.000 0.000 0.362 78 H C 1.028 176.227 175.328 -0.215 0.000 1.181 78 H CA -0.729 55.215 56.048 -0.173 0.000 1.376 78 H CB 1.565 31.279 29.762 -0.080 0.000 1.488 78 H HN 0.252 nan 8.280 nan 0.000 0.583 79 V N 1.741 121.546 119.914 -0.180 0.000 2.407 79 V HA -0.187 3.933 4.120 0.000 0.000 0.248 79 V C 2.245 178.318 176.094 -0.035 0.000 1.055 79 V CA 2.322 64.487 62.300 -0.225 0.000 1.049 79 V CB -0.683 30.829 31.823 -0.517 0.000 0.662 79 V HN 1.058 nan 8.190 nan 0.000 0.455 80 G N -0.681 108.135 108.800 0.028 0.000 2.848 80 G HA2 -0.063 3.897 3.960 0.000 0.000 0.208 80 G HA3 -0.063 3.897 3.960 0.000 0.000 0.208 80 G C 0.124 175.015 174.900 -0.014 0.000 1.152 80 G CA -0.107 45.035 45.100 0.071 0.000 0.789 80 G HN 0.443 nan 8.290 nan 0.000 0.531 81 D N 0.895 121.268 120.400 -0.046 0.000 2.435 81 D HA 0.182 4.822 4.640 0.000 0.000 0.230 81 D C 1.138 177.462 176.300 0.040 0.000 1.215 81 D CA 0.007 53.964 54.000 -0.072 0.000 0.947 81 D CB 1.067 41.718 40.800 -0.249 0.000 1.048 81 D HN 0.130 nan 8.370 nan 0.000 0.512 82 L N 1.207 122.522 121.223 0.152 0.000 2.700 82 L HA 0.235 4.575 4.340 0.000 0.000 0.234 82 L C 1.505 178.504 176.870 0.216 0.000 1.156 82 L CA -0.210 54.727 54.840 0.163 0.000 0.946 82 L CB -0.301 41.848 42.059 0.150 0.000 1.216 82 L HN 0.527 nan 8.230 nan 0.000 0.493 83 G N 0.944 109.880 108.800 0.226 0.000 2.498 83 G HA2 -0.246 3.714 3.960 0.000 0.000 0.251 83 G HA3 -0.246 3.714 3.960 0.000 0.000 0.251 83 G C -0.291 174.734 174.900 0.209 0.000 1.170 83 G CA -0.468 44.746 45.100 0.190 0.000 0.944 83 G HN 0.282 nan 8.290 nan 0.000 0.567 84 N N -0.034 118.753 118.700 0.145 0.000 2.292 84 N HA 0.629 5.369 4.740 0.000 0.000 0.303 84 N C 0.051 175.589 175.510 0.047 0.000 1.140 84 N CA 0.233 53.350 53.050 0.112 0.000 0.788 84 N CB 2.272 40.802 38.487 0.072 0.000 1.361 84 N HN 1.216 nan 8.380 nan 0.000 0.489 85 V N -1.471 118.437 119.914 -0.010 0.000 2.850 85 V HA 0.719 4.839 4.120 0.000 0.000 0.315 85 V C 0.055 176.141 176.094 -0.013 0.000 1.064 85 V CA -0.442 61.789 62.300 -0.115 0.000 0.979 85 V CB 1.596 33.208 31.823 -0.351 0.000 1.039 85 V HN 0.556 nan 8.190 nan 0.000 0.452 86 T N 2.859 117.398 114.554 -0.025 0.000 2.786 86 T HA 0.764 5.114 4.350 0.000 0.000 0.283 86 T C 0.001 174.714 174.700 0.021 0.000 0.992 86 T CA 0.057 62.168 62.100 0.018 0.000 0.954 86 T CB 1.243 70.111 68.868 -0.000 0.000 0.934 86 T HN 1.310 nan 8.240 nan 0.000 0.440 87 A N 3.353 126.218 122.820 0.076 0.000 2.310 87 A HA 0.663 4.983 4.320 0.000 0.000 0.299 87 A C 0.300 177.904 177.584 0.033 0.000 1.147 87 A CA -0.840 51.223 52.037 0.043 0.000 0.818 87 A CB 0.342 19.380 19.000 0.064 0.000 1.096 87 A HN 0.860 nan 8.150 nan 0.000 0.495 88 D N 0.727 121.133 120.400 0.010 0.000 2.478 88 D HA 0.206 4.846 4.640 0.000 0.000 0.269 88 D C 1.284 177.590 176.300 0.011 0.000 1.232 88 D CA 0.190 54.195 54.000 0.007 0.000 1.059 88 D CB -0.070 40.728 40.800 -0.003 0.000 1.104 88 D HN 0.357 nan 8.370 nan 0.000 0.566 89 S N -0.790 114.914 115.700 0.007 0.000 2.440 89 S HA -0.191 4.279 4.470 0.000 0.000 0.238 89 S C 1.095 175.698 174.600 0.005 0.000 1.010 89 S CA 0.672 58.877 58.200 0.008 0.000 0.972 89 S CB -0.582 62.621 63.200 0.005 0.000 0.774 89 S HN 0.512 nan 8.310 nan 0.000 0.501 90 N N 1.332 120.032 118.700 0.000 0.000 2.336 90 N HA 0.176 4.916 4.740 0.000 0.000 0.189 90 N C 1.164 176.669 175.510 -0.008 0.000 1.113 90 N CA 0.731 53.778 53.050 -0.004 0.000 0.858 90 N CB 0.357 38.840 38.487 -0.007 0.000 0.970 90 N HN 0.668 nan 8.380 nan 0.000 0.471 91 G N 0.444 109.240 108.800 -0.005 0.000 2.143 91 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 91 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 91 G C -0.147 174.733 174.900 -0.034 0.000 0.991 91 G CA 0.083 45.174 45.100 -0.015 0.000 0.689 91 G HN 0.178 nan 8.290 nan 0.000 0.522 92 V N 0.593 120.490 119.914 -0.028 0.000 2.350 92 V HA 0.761 4.881 4.120 0.000 0.000 0.276 92 V C 0.653 176.719 176.094 -0.046 0.000 1.028 92 V CA -0.254 62.022 62.300 -0.040 0.000 0.860 92 V CB 1.369 33.173 31.823 -0.032 0.000 0.990 92 V HN 1.106 nan 8.190 nan 0.000 0.453 93 A N 6.701 129.477 122.820 -0.073 0.000 2.292 93 A HA 0.804 5.124 4.320 0.000 0.000 0.319 93 A C -0.526 176.997 177.584 -0.102 0.000 1.206 93 A CA -0.536 51.448 52.037 -0.089 0.000 0.835 93 A CB 0.508 19.430 19.000 -0.129 0.000 1.164 93 A HN 0.624 nan 8.150 nan 0.000 0.505 94 I N 3.499 124.016 120.570 -0.088 0.000 2.321 94 I HA 0.267 4.437 4.170 0.000 0.000 0.291 94 I C -0.132 175.918 176.117 -0.113 0.000 0.998 94 I CA -0.394 60.856 61.300 -0.084 0.000 1.227 94 I CB 1.101 39.069 38.000 -0.053 0.000 1.368 94 I HN 0.284 nan 8.210 nan 0.000 0.466 95 V N 5.937 125.773 119.914 -0.130 0.000 2.439 95 V HA 0.385 4.505 4.120 0.000 0.000 0.282 95 V C -0.299 175.747 176.094 -0.081 0.000 1.039 95 V CA -0.329 61.877 62.300 -0.156 0.000 0.913 95 V CB 1.702 33.392 31.823 -0.222 0.000 0.983 95 V HN 0.789 nan 8.190 nan 0.000 0.460 96 D N 4.118 124.486 120.400 -0.053 0.000 2.474 96 D HA 0.421 5.061 4.640 0.000 0.000 0.234 96 D C -1.102 175.203 176.300 0.007 0.000 1.323 96 D CA -0.167 53.821 54.000 -0.019 0.000 0.915 96 D CB 0.508 41.297 40.800 -0.018 0.000 1.487 96 D HN 0.423 nan 8.370 nan 0.000 0.524 97 I N 2.058 122.648 120.570 0.034 0.000 2.569 97 I HA 0.525 4.695 4.170 0.000 0.000 0.296 97 I C -0.443 175.714 176.117 0.067 0.000 1.028 97 I CA -1.279 60.059 61.300 0.064 0.000 1.082 97 I CB 2.302 40.374 38.000 0.119 0.000 1.264 97 I HN 0.014 nan 8.210 nan 0.000 0.429 98 V N 3.962 123.913 119.914 0.062 0.000 2.378 98 V HA 0.345 4.466 4.120 0.000 0.000 0.288 98 V C -0.917 175.220 176.094 0.071 0.000 1.016 98 V CA -0.381 61.958 62.300 0.064 0.000 0.840 98 V CB 1.610 33.462 31.823 0.047 0.000 0.994 98 V HN 0.681 nan 8.190 nan 0.000 0.431 99 D N 5.841 126.293 120.400 0.087 0.000 2.498 99 D HA 0.588 5.228 4.640 0.000 0.000 0.247 99 D C -1.889 174.460 176.300 0.081 0.000 1.070 99 D CA -1.675 52.374 54.000 0.083 0.000 0.842 99 D CB 3.317 44.177 40.800 0.101 0.000 1.361 99 D HN 0.263 nan 8.370 nan 0.000 0.484 100 P HA 0.055 nan 4.420 nan 0.000 0.252 100 P C 1.010 178.364 177.300 0.089 0.000 1.218 100 P CA -0.058 63.084 63.100 0.070 0.000 0.807 100 P CB 0.758 32.489 31.700 0.052 0.000 1.072 101 L N 0.236 121.510 121.223 0.084 0.000 2.168 101 L HA 0.169 4.509 4.340 0.000 0.000 0.203 101 L C 1.609 178.575 176.870 0.159 0.000 1.078 101 L CA 0.473 55.376 54.840 0.104 0.000 0.780 101 L CB -0.750 41.314 42.059 0.010 0.000 0.939 101 L HN -0.059 nan 8.230 nan 0.000 0.451 102 I N -2.341 118.308 120.570 0.132 0.000 2.836 102 I HA 0.245 4.415 4.170 0.000 0.000 0.285 102 I C 0.422 176.639 176.117 0.166 0.000 1.174 102 I CA 0.134 61.535 61.300 0.168 0.000 1.405 102 I CB 0.938 39.025 38.000 0.144 0.000 1.385 102 I HN -0.069 nan 8.210 nan 0.000 0.594 103 S N 3.220 119.016 115.700 0.161 0.000 2.651 103 S HA 0.601 5.071 4.470 0.000 0.000 0.279 103 S C 0.051 174.679 174.600 0.046 0.000 1.148 103 S CA -0.910 57.355 58.200 0.109 0.000 0.837 103 S CB 1.722 64.991 63.200 0.116 0.000 1.138 103 S HN 0.715 nan 8.310 nan 0.000 0.478 104 L N 1.998 123.235 121.223 0.024 0.000 2.693 104 L HA 0.360 4.700 4.340 0.000 0.000 0.235 104 L C 0.116 176.979 176.870 -0.011 0.000 1.127 104 L CA -0.068 54.763 54.840 -0.016 0.000 0.914 104 L CB 0.203 42.261 42.059 -0.002 0.000 1.193 104 L HN 0.660 nan 8.230 nan 0.000 0.502 105 S N -1.840 113.862 115.700 0.004 0.000 2.625 105 S HA 0.829 5.299 4.470 0.000 0.000 0.271 105 S C 0.005 174.602 174.600 -0.005 0.000 1.161 105 S CA -0.249 57.949 58.200 -0.004 0.000 0.820 105 S CB 2.146 65.343 63.200 -0.005 0.000 1.137 105 S HN 0.275 nan 8.310 nan 0.000 0.470 106 G N 1.084 109.875 108.800 -0.015 0.000 2.645 106 G HA2 -0.216 3.744 3.960 0.000 0.000 0.239 106 G HA3 -0.216 3.744 3.960 0.000 0.000 0.239 106 G C 0.334 175.226 174.900 -0.012 0.000 1.331 106 G CA 0.414 45.493 45.100 -0.036 0.000 0.890 106 G HN 0.859 nan 8.290 nan 0.000 0.572 107 E N -0.893 119.267 120.200 -0.066 0.000 2.118 107 E HA -0.134 4.216 4.350 0.000 0.000 0.195 107 E C 1.609 178.367 176.600 0.263 0.000 0.992 107 E CA 1.733 58.143 56.400 0.017 0.000 0.804 107 E CB -0.108 29.519 29.700 -0.121 0.000 0.741 107 E HN 0.480 nan 8.360 nan 0.000 0.458 108 Y N 0.525 120.901 120.300 0.126 0.000 2.495 108 Y HA 0.191 4.741 4.550 0.000 0.000 0.293 108 Y C 0.791 176.843 175.900 0.254 0.000 1.186 108 Y CA -0.795 57.446 58.100 0.235 0.000 1.266 108 Y CB -0.563 37.967 38.460 0.117 0.000 1.101 108 Y HN -0.197 nan 8.280 nan 0.000 0.517 109 S N 1.591 117.434 115.700 0.239 0.000 2.546 109 S HA 0.073 4.543 4.470 0.000 0.000 0.290 109 S C 1.273 175.817 174.600 -0.093 0.000 1.290 109 S CA -0.292 57.942 58.200 0.057 0.000 1.069 109 S CB 0.032 63.232 63.200 -0.001 0.000 0.846 109 S HN 0.493 nan 8.310 nan 0.000 0.495 110 I N 3.250 123.725 120.570 -0.159 0.000 3.956 110 I HA 0.382 4.552 4.170 0.000 0.000 0.333 110 I C -0.200 175.730 176.117 -0.312 0.000 1.302 110 I CA -0.581 60.524 61.300 -0.324 0.000 1.122 110 I CB 0.048 37.883 38.000 -0.275 0.000 1.013 110 I HN 0.365 nan 8.210 nan 0.000 0.405 111 I N 3.639 124.072 120.570 -0.230 0.000 2.618 111 I HA 0.147 4.317 4.170 0.000 0.000 0.284 111 I C 1.537 177.556 176.117 -0.163 0.000 1.146 111 I CA 1.263 62.450 61.300 -0.190 0.000 1.425 111 I CB -0.071 37.857 38.000 -0.120 0.000 1.383 111 I HN 0.602 nan 8.210 nan 0.000 0.562 112 G N 6.096 114.813 108.800 -0.138 0.000 2.176 112 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 112 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 112 G C 0.605 175.437 174.900 -0.114 0.000 0.979 112 G CA -0.153 44.889 45.100 -0.097 0.000 0.641 112 G HN 0.588 nan 8.290 nan 0.000 0.530 113 R N -0.598 119.795 120.500 -0.180 0.000 2.730 113 R HA 0.718 5.058 4.340 0.000 0.000 0.228 113 R C -0.485 175.748 176.300 -0.111 0.000 1.312 113 R CA -0.291 55.697 56.100 -0.187 0.000 1.093 113 R CB 0.603 30.683 30.300 -0.365 0.000 1.583 113 R HN 0.116 nan 8.270 nan 0.000 0.535 114 T N 1.648 116.165 114.554 -0.062 0.000 2.807 114 T HA 0.376 4.726 4.350 0.000 0.000 0.279 114 T C -0.395 174.308 174.700 0.005 0.000 0.993 114 T CA -0.639 61.454 62.100 -0.012 0.000 0.970 114 T CB 1.118 69.999 68.868 0.021 0.000 0.950 114 T HN 0.143 nan 8.240 nan 0.000 0.441 115 M N 3.399 122.998 119.600 -0.003 0.000 2.264 115 M HA 0.520 5.000 4.480 0.000 0.000 0.352 115 M C -0.593 175.684 176.300 -0.037 0.000 1.173 115 M CA -0.748 54.538 55.300 -0.023 0.000 1.075 115 M CB 1.269 33.879 32.600 0.017 0.000 1.621 115 M HN 0.282 nan 8.290 nan 0.000 0.457 116 V N 3.246 123.124 119.914 -0.061 0.000 2.656 116 V HA 0.553 4.673 4.120 0.000 0.000 0.307 116 V C -0.795 175.282 176.094 -0.028 0.000 1.051 116 V CA -0.957 61.272 62.300 -0.119 0.000 0.893 116 V CB 2.566 34.188 31.823 -0.335 0.000 0.999 116 V HN 0.634 nan 8.190 nan 0.000 0.426 117 V N 4.794 124.705 119.914 -0.006 0.000 2.417 117 V HA 0.568 4.688 4.120 0.000 0.000 0.291 117 V C -0.386 175.695 176.094 -0.022 0.000 1.024 117 V CA -0.202 62.169 62.300 0.118 0.000 0.861 117 V CB 1.228 33.122 31.823 0.119 0.000 0.985 117 V HN 0.906 nan 8.190 nan 0.000 0.436 118 H N 3.476 122.621 119.070 0.125 0.000 2.508 118 H HA 0.301 4.857 4.556 0.000 0.000 0.344 118 H C 0.700 176.161 175.328 0.220 0.000 1.192 118 H CA 0.118 56.253 56.048 0.144 0.000 1.290 118 H CB 2.006 31.866 29.762 0.162 0.000 1.571 118 H HN 0.836 nan 8.280 nan 0.000 0.555 119 E N 1.169 121.572 120.200 0.337 0.000 2.051 119 E HA -0.109 4.241 4.350 0.000 0.000 0.192 119 E C -0.211 176.542 176.600 0.256 0.000 0.991 119 E CA 1.281 57.850 56.400 0.281 0.000 0.799 119 E CB 0.357 30.169 29.700 0.186 0.000 0.748 119 E HN 0.407 nan 8.360 nan 0.000 0.449 120 K N -0.082 120.414 120.400 0.160 0.000 2.303 120 K HA 0.394 4.714 4.320 0.000 0.000 0.233 120 K C -2.627 173.964 176.600 -0.015 0.000 1.046 120 K CA -2.268 54.028 56.287 0.016 0.000 0.895 120 K CB 1.335 33.852 32.500 0.028 0.000 1.220 120 K HN -0.137 nan 8.250 nan 0.000 0.470 121 P HA -0.023 nan 4.420 nan 0.000 0.271 121 P C -1.107 176.223 177.300 0.050 0.000 1.218 121 P CA -0.029 63.056 63.100 -0.025 0.000 0.780 121 P CB 0.423 32.101 31.700 -0.037 0.000 0.901 122 D N 1.753 122.216 120.400 0.106 0.000 2.277 122 D HA 0.015 4.655 4.640 0.000 0.000 0.249 122 D C 0.364 176.747 176.300 0.138 0.000 1.134 122 D CA -0.190 53.922 54.000 0.187 0.000 0.863 122 D CB 0.575 41.576 40.800 0.336 0.000 1.143 122 D HN 0.317 nan 8.370 nan 0.000 0.458 123 D N 3.837 124.310 120.400 0.122 0.000 2.349 123 D HA -0.048 4.592 4.640 0.000 0.000 0.224 123 D C 1.166 177.518 176.300 0.088 0.000 1.029 123 D CA -0.102 53.947 54.000 0.081 0.000 0.879 123 D CB -0.486 40.345 40.800 0.052 0.000 0.906 123 D HN 0.549 nan 8.370 nan 0.000 0.528 124 L N -1.157 120.148 121.223 0.137 0.000 4.040 124 L HA -0.218 4.122 4.340 0.000 0.000 0.410 124 L C 1.233 178.113 176.870 0.017 0.000 1.187 124 L CA 0.198 55.067 54.840 0.049 0.000 0.956 124 L CB -2.155 39.911 42.059 0.012 0.000 2.022 124 L HN 0.440 nan 8.230 nan 0.000 0.897 125 G N -0.030 108.839 108.800 0.115 0.000 2.143 125 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 125 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 125 G C 0.542 175.458 174.900 0.027 0.000 0.991 125 G CA 0.529 45.674 45.100 0.075 0.000 0.689 125 G HN 0.550 nan 8.290 nan 0.000 0.522 126 R N -0.369 120.148 120.500 0.028 0.000 2.629 126 R HA 0.334 4.674 4.340 0.000 0.000 0.386 126 R C 2.128 178.437 176.300 0.015 0.000 1.071 126 R CA 0.346 56.454 56.100 0.013 0.000 1.104 126 R CB 0.455 30.759 30.300 0.006 0.000 1.370 126 R HN 0.261 nan 8.270 nan 0.000 0.574 127 G N -0.208 108.604 108.800 0.020 0.000 2.572 127 G HA2 0.070 4.030 3.960 0.000 0.000 0.216 127 G HA3 0.070 4.030 3.960 0.000 0.000 0.216 127 G C 1.123 176.028 174.900 0.008 0.000 1.133 127 G CA 0.736 45.845 45.100 0.015 0.000 0.791 127 G HN 0.450 nan 8.290 nan 0.000 0.538 128 G N 0.073 108.877 108.800 0.007 0.000 2.268 128 G HA2 -0.316 3.644 3.960 0.000 0.000 0.240 128 G HA3 -0.316 3.644 3.960 0.000 0.000 0.240 128 G C 0.453 175.354 174.900 0.002 0.000 1.010 128 G CA 0.617 45.719 45.100 0.003 0.000 0.618 128 G HN 1.024 nan 8.290 nan 0.000 0.516 129 N N 0.073 118.774 118.700 0.002 0.000 2.491 129 N HA 0.554 5.294 4.740 0.000 0.000 0.279 129 N C 0.878 176.388 175.510 -0.001 0.000 1.236 129 N CA 0.058 53.108 53.050 0.000 0.000 0.982 129 N CB 0.673 39.159 38.487 -0.001 0.000 1.194 129 N HN 0.271 nan 8.380 nan 0.000 0.582 130 E N -0.882 119.316 120.200 -0.003 0.000 2.112 130 E HA -0.196 4.154 4.350 0.000 0.000 0.190 130 E C 1.107 177.700 176.600 -0.011 0.000 0.979 130 E CA 0.587 56.984 56.400 -0.005 0.000 0.814 130 E CB -0.015 29.682 29.700 -0.005 0.000 0.762 130 E HN 0.655 nan 8.360 nan 0.000 0.460 131 E N 0.610 120.800 120.200 -0.016 0.000 2.160 131 E HA -0.177 4.174 4.350 0.000 0.000 0.195 131 E C 1.906 178.478 176.600 -0.047 0.000 0.991 131 E CA 1.299 57.679 56.400 -0.033 0.000 0.810 131 E CB -0.513 29.170 29.700 -0.029 0.000 0.742 131 E HN 0.183 nan 8.360 nan 0.000 0.466 132 S N -1.336 114.351 115.700 -0.022 0.000 2.387 132 S HA -0.182 4.288 4.470 0.000 0.000 0.230 132 S C 1.969 176.583 174.600 0.022 0.000 1.035 132 S CA 1.822 60.021 58.200 -0.002 0.000 1.014 132 S CB -0.581 62.630 63.200 0.019 0.000 0.836 132 S HN 0.424 nan 8.310 nan 0.000 0.466 133 T N 1.057 115.620 114.554 0.014 0.000 3.035 133 T HA 0.057 4.407 4.350 0.000 0.000 0.268 133 T C 1.569 176.296 174.700 0.045 0.000 1.109 133 T CA 0.766 62.886 62.100 0.032 0.000 1.119 133 T CB -0.003 68.873 68.868 0.013 0.000 0.900 133 T HN 0.368 nan 8.240 nan 0.000 0.503 134 K N 0.386 120.774 120.400 -0.020 0.000 2.225 134 K HA 0.159 4.479 4.320 0.000 0.000 0.204 134 K C 2.176 178.641 176.600 -0.225 0.000 1.047 134 K CA 1.129 57.398 56.287 -0.030 0.000 0.970 134 K CB -0.669 31.785 32.500 -0.076 0.000 0.939 134 K HN 0.426 nan 8.250 nan 0.000 0.472 135 T N -3.361 110.959 114.554 -0.391 0.000 3.004 135 T HA 0.310 4.660 4.350 0.000 0.000 0.266 135 T C 1.224 175.508 174.700 -0.693 0.000 0.986 135 T CA 0.546 62.306 62.100 -0.567 0.000 0.902 135 T CB 0.623 69.314 68.868 -0.294 0.000 1.118 135 T HN 0.333 nan 8.240 nan 0.000 0.522 136 G N 2.523 111.014 108.800 -0.515 0.000 2.143 136 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 136 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 136 G C 0.367 175.246 174.900 -0.035 0.000 0.981 136 G CA 0.024 45.061 45.100 -0.106 0.000 0.665 136 G HN 0.605 nan 8.290 nan 0.000 0.528 137 N N -2.055 116.598 118.700 -0.078 0.000 2.725 137 N HA -0.260 4.480 4.740 0.000 0.000 0.249 137 N C 1.431 176.926 175.510 -0.025 0.000 1.103 137 N CA 1.532 54.560 53.050 -0.037 0.000 0.707 137 N CB -1.333 37.149 38.487 -0.009 0.000 1.043 137 N HN 1.564 nan 8.380 nan 0.000 0.553 138 A N -0.230 122.548 122.820 -0.070 0.000 2.167 138 A HA 0.433 4.753 4.320 0.000 0.000 0.214 138 A C 1.562 179.143 177.584 -0.004 0.000 1.151 138 A CA 1.779 53.777 52.037 -0.064 0.000 0.735 138 A CB -0.115 18.770 19.000 -0.193 0.000 0.802 138 A HN 1.226 nan 8.150 nan 0.000 0.467 139 G N -0.865 107.940 108.800 0.009 0.000 2.593 139 G HA2 -0.152 3.808 3.960 0.000 0.000 0.237 139 G HA3 -0.152 3.808 3.960 0.000 0.000 0.237 139 G C 0.215 175.299 174.900 0.306 0.000 1.312 139 G CA -0.252 44.922 45.100 0.123 0.000 0.896 139 G HN 0.903 nan 8.290 nan 0.000 0.574 140 S N 0.287 116.127 115.700 0.234 0.000 2.549 140 S HA 0.278 4.748 4.470 0.000 0.000 0.278 140 S C 0.942 175.660 174.600 0.196 0.000 1.344 140 S CA 0.480 58.792 58.200 0.186 0.000 1.025 140 S CB 0.216 63.483 63.200 0.111 0.000 0.851 140 S HN 0.651 nan 8.310 nan 0.000 0.530 141 R N 1.860 122.371 120.500 0.018 0.000 2.198 141 R HA 0.282 4.622 4.340 0.000 0.000 0.339 141 R C 0.578 176.820 176.300 -0.096 0.000 1.020 141 R CA -0.282 55.705 56.100 -0.188 0.000 0.864 141 R CB 0.327 30.488 30.300 -0.232 0.000 1.105 141 R HN 0.555 nan 8.270 nan 0.000 0.463 142 L N 1.503 122.679 121.223 -0.078 0.000 2.162 142 L HA 0.189 4.529 4.340 0.000 0.000 0.205 142 L C 0.816 177.652 176.870 -0.057 0.000 1.086 142 L CA 0.645 55.459 54.840 -0.044 0.000 0.778 142 L CB 0.066 42.105 42.059 -0.034 0.000 0.928 142 L HN 0.630 nan 8.230 nan 0.000 0.446 143 A N -1.131 121.645 122.820 -0.074 0.000 2.604 143 A HA 0.640 4.960 4.320 0.000 0.000 0.295 143 A C -1.220 176.326 177.584 -0.063 0.000 1.067 143 A CA -0.561 51.443 52.037 -0.055 0.000 0.683 143 A CB 1.274 20.251 19.000 -0.038 0.000 1.281 143 A HN 0.220 nan 8.150 nan 0.000 0.407 144 c N -0.890 117.682 118.600 -0.046 0.000 3.311 144 c HA 1.048 5.618 4.570 0.000 0.000 0.325 144 c C 0.047 174.127 174.090 -0.017 0.000 1.352 144 c CA -0.049 56.254 56.329 -0.043 0.000 1.308 144 c CB 1.217 43.679 42.510 -0.081 0.000 1.619 144 c HN 2.420 nan 8.230 nan 0.000 0.469 145 G N 0.036 108.834 108.800 -0.004 0.000 2.673 145 G HA2 0.632 4.592 3.960 0.000 0.000 0.292 145 G HA3 0.632 4.592 3.960 0.000 0.000 0.292 145 G C -1.569 173.333 174.900 0.004 0.000 1.450 145 G CA -0.519 44.584 45.100 0.005 0.000 0.837 145 G HN 1.287 nan 8.290 nan 0.000 0.505 146 V N 1.378 121.291 119.914 -0.002 0.000 2.583 146 V HA 0.298 4.418 4.120 0.000 0.000 0.287 146 V C 0.575 176.657 176.094 -0.020 0.000 1.051 146 V CA -0.332 61.959 62.300 -0.016 0.000 1.010 146 V CB 1.233 33.047 31.823 -0.014 0.000 0.988 146 V HN 0.548 nan 8.190 nan 0.000 0.478 147 I N 4.101 124.633 120.570 -0.063 0.000 2.396 147 I HA 0.471 4.641 4.170 0.000 0.000 0.289 147 I C 0.938 177.000 176.117 -0.091 0.000 1.056 147 I CA 0.643 61.880 61.300 -0.105 0.000 1.365 147 I CB 0.746 38.571 38.000 -0.292 0.000 1.407 147 I HN 0.761 nan 8.210 nan 0.000 0.509 148 G N 6.430 115.207 108.800 -0.038 0.000 2.498 148 G HA2 0.676 4.636 3.960 0.000 0.000 0.312 148 G HA3 0.676 4.636 3.960 0.000 0.000 0.312 148 G C -0.578 174.319 174.900 -0.004 0.000 1.230 148 G CA -0.804 44.284 45.100 -0.020 0.000 0.968 148 G HN 0.458 nan 8.290 nan 0.000 0.481 149 I N 1.163 121.731 120.570 -0.004 0.000 2.556 149 I HA 0.358 4.528 4.170 0.000 0.000 0.284 149 I C 0.917 177.057 176.117 0.039 0.000 1.114 149 I CA 0.066 61.374 61.300 0.013 0.000 1.418 149 I CB 1.192 39.195 38.000 0.004 0.000 1.394 149 I HN 0.515 nan 8.210 nan 0.000 0.552 150 A N 6.934 129.792 122.820 0.062 0.000 2.322 150 A HA 0.535 4.855 4.320 0.000 0.000 0.327 150 A C -0.173 177.448 177.584 0.062 0.000 1.134 150 A CA -0.767 51.318 52.037 0.078 0.000 0.831 150 A CB 1.204 20.282 19.000 0.130 0.000 1.288 150 A HN 0.728 nan 8.150 nan 0.000 0.472 151 K N 0.000 120.434 120.400 0.056 0.000 2.780 151 K HA 0.000 4.320 4.320 0.000 0.000 0.191 151 K CA 0.000 56.311 56.287 0.040 0.000 0.838 151 K CB 0.000 32.520 32.500 0.034 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543