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 1sda_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEXSI 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 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -1.914 112.661 114.554 0.034 0.000 3.058 2 T HA 0.405 4.752 4.350 -0.005 0.000 0.278 2 T C 0.221 174.962 174.700 0.069 0.000 0.974 2 T CA 0.141 62.268 62.100 0.046 0.000 0.893 2 T CB 0.088 68.980 68.868 0.039 0.000 1.138 2 T HN 0.549 nan 8.240 nan 0.000 0.529 3 K N 0.900 121.344 120.400 0.074 0.000 2.469 3 K HA 0.848 5.165 4.320 -0.005 0.000 0.254 3 K C -1.469 175.197 176.600 0.108 0.000 0.939 3 K CA -0.621 55.733 56.287 0.111 0.000 0.812 3 K CB 2.856 35.417 32.500 0.101 0.000 1.301 3 K HN 0.256 nan 8.250 nan 0.000 0.433 4 A N 1.024 123.951 122.820 0.179 0.000 2.609 4 A HA 0.778 5.095 4.320 -0.005 0.000 0.291 4 A C -1.754 176.014 177.584 0.308 0.000 1.096 4 A CA -0.655 51.470 52.037 0.146 0.000 0.684 4 A CB 1.924 20.912 19.000 -0.021 0.000 1.282 4 A HN 0.382 nan 8.150 nan 0.000 0.412 5 V N -0.870 119.160 119.914 0.192 0.000 3.188 5 V HA 0.768 4.885 4.120 -0.005 0.000 0.305 5 V C -1.503 174.681 176.094 0.150 0.000 1.232 5 V CA -0.164 62.216 62.300 0.134 0.000 1.043 5 V CB 2.007 33.772 31.823 -0.097 0.000 1.068 5 V HN 1.881 nan 8.190 nan 0.000 0.439 6 C N 4.570 123.935 119.300 0.109 0.000 2.716 6 C HA 0.706 5.162 4.460 -0.005 0.000 0.366 6 C C -0.945 174.058 174.990 0.022 0.000 1.073 6 C CA -0.117 58.966 59.018 0.108 0.000 1.260 6 C CB 0.513 28.416 27.740 0.271 0.000 1.755 6 C HN 1.411 nan 8.230 nan 0.000 0.475 7 V N 6.504 126.422 119.914 0.008 0.000 2.350 7 V HA 0.614 4.731 4.120 -0.005 0.000 0.276 7 V C -0.437 175.665 176.094 0.013 0.000 1.028 7 V CA -0.334 61.968 62.300 0.002 0.000 0.860 7 V CB 1.193 33.013 31.823 -0.006 0.000 0.990 7 V HN 0.773 nan 8.190 nan 0.000 0.453 8 L N 6.211 127.447 121.223 0.022 0.000 2.315 8 L HA 0.536 4.873 4.340 -0.005 0.000 0.283 8 L C 0.455 177.326 176.870 0.001 0.000 1.089 8 L CA 0.045 54.897 54.840 0.018 0.000 0.833 8 L CB 0.548 42.632 42.059 0.042 0.000 1.170 8 L HN 0.690 nan 8.230 nan 0.000 0.442 9 K N 2.141 122.536 120.400 -0.007 0.000 2.318 9 K HA 0.764 5.081 4.320 -0.005 0.000 0.249 9 K C -0.043 176.545 176.600 -0.020 0.000 0.942 9 K CA -0.655 55.624 56.287 -0.013 0.000 0.808 9 K CB 2.630 35.123 32.500 -0.010 0.000 1.189 9 K HN 0.673 nan 8.250 nan 0.000 0.428 10 G N -0.067 108.721 108.800 -0.021 0.000 3.243 10 G HA2 0.151 4.108 3.960 -0.005 0.000 0.248 10 G HA3 0.151 4.108 3.960 -0.005 0.000 0.248 10 G C -0.524 174.365 174.900 -0.018 0.000 1.267 10 G CA -0.304 44.782 45.100 -0.024 0.000 0.906 10 G HN 0.521 nan 8.290 nan 0.000 0.592 11 D N -0.373 120.018 120.400 -0.016 0.000 2.349 11 D HA 0.203 4.840 4.640 -0.005 0.000 0.214 11 D C 1.289 177.583 176.300 -0.010 0.000 1.063 11 D CA 0.387 54.381 54.000 -0.011 0.000 0.847 11 D CB 0.941 41.736 40.800 -0.008 0.000 0.933 11 D HN 0.355 nan 8.370 nan 0.000 0.513 12 G N 1.130 109.922 108.800 -0.013 0.000 2.940 12 G HA2 0.292 4.249 3.960 -0.005 0.000 0.164 12 G HA3 0.292 4.249 3.960 -0.005 0.000 0.164 12 G C -1.781 173.110 174.900 -0.016 0.000 1.326 12 G CA -0.421 44.671 45.100 -0.013 0.000 1.020 12 G HN -0.091 nan 8.290 nan 0.000 0.586 13 P HA 0.249 nan 4.420 nan 0.000 0.266 13 P C -0.367 176.915 177.300 -0.030 0.000 1.381 13 P CA -0.062 63.026 63.100 -0.021 0.000 0.940 13 P CB 0.627 32.317 31.700 -0.018 0.000 1.435 14 V N 1.859 121.750 119.914 -0.038 0.000 2.432 14 V HA 0.202 4.319 4.120 -0.005 0.000 0.271 14 V C 0.312 176.384 176.094 -0.037 0.000 1.046 14 V CA -0.003 62.266 62.300 -0.052 0.000 0.945 14 V CB 0.662 32.441 31.823 -0.073 0.000 0.992 14 V HN 0.156 nan 8.190 nan 0.000 0.471 15 Q N 3.256 123.037 119.800 -0.033 0.000 2.423 15 Q HA 0.860 5.196 4.340 -0.005 0.000 0.278 15 Q C -0.209 175.781 176.000 -0.016 0.000 1.097 15 Q CA -0.910 54.882 55.803 -0.019 0.000 0.809 15 Q CB 2.978 31.707 28.738 -0.014 0.000 1.391 15 Q HN 0.819 nan 8.270 nan 0.000 0.428 16 G N 0.144 108.944 108.800 -0.000 0.000 2.677 16 G HA2 0.611 4.567 3.960 -0.005 0.000 0.291 16 G HA3 0.611 4.567 3.960 -0.005 0.000 0.291 16 G C -1.420 173.490 174.900 0.016 0.000 1.435 16 G CA -0.510 44.595 45.100 0.007 0.000 0.826 16 G HN 0.334 nan 8.290 nan 0.000 0.491 17 T N 1.731 116.297 114.554 0.019 0.000 2.864 17 T HA 0.482 4.829 4.350 -0.005 0.000 0.299 17 T C -0.390 174.303 174.700 -0.011 0.000 1.011 17 T CA -0.353 61.745 62.100 -0.004 0.000 0.975 17 T CB 0.878 69.764 68.868 0.031 0.000 0.962 17 T HN 0.344 nan 8.240 nan 0.000 0.448 18 I N 3.414 123.934 120.570 -0.082 0.000 2.412 18 I HA 0.458 4.625 4.170 -0.005 0.000 0.296 18 I C 0.032 175.855 176.117 -0.490 0.000 0.987 18 I CA -0.783 60.404 61.300 -0.189 0.000 1.180 18 I CB 1.274 39.200 38.000 -0.123 0.000 1.340 18 I HN 0.654 nan 8.210 nan 0.000 0.455 19 H N 5.300 124.064 119.070 -0.509 0.000 2.621 19 H HA 0.714 5.269 4.556 -0.002 0.000 0.360 19 H C -1.250 173.697 175.328 -0.636 0.000 1.163 19 H CA -0.292 55.542 56.048 -0.358 0.000 1.194 19 H CB 1.883 31.567 29.762 -0.130 0.000 1.649 19 H HN 0.281 nan 8.280 nan 0.000 0.532 20 F N 0.069 120.110 119.950 0.151 0.000 2.574 20 F HA 0.358 4.883 4.527 -0.004 0.000 0.313 20 F C -0.352 175.498 175.800 0.084 0.000 1.130 20 F CA -0.804 57.253 58.000 0.096 0.000 0.936 20 F CB 2.153 41.187 39.000 0.057 0.000 1.219 20 F HN 0.475 nan 8.300 nan 0.000 0.445 21 E N 1.702 122.036 120.200 0.224 0.000 2.290 21 E HA 0.762 5.109 4.350 -0.005 0.000 0.274 21 E C -1.556 175.113 176.600 0.116 0.000 0.889 21 E CA -0.923 55.564 56.400 0.145 0.000 0.760 21 E CB 1.904 31.663 29.700 0.099 0.000 1.206 21 E HN 0.807 nan 8.360 nan 0.000 0.419 22 A N 4.870 127.745 122.820 0.092 0.000 2.354 22 A HA 0.378 4.695 4.320 -0.005 0.000 0.281 22 A C -0.516 177.101 177.584 0.055 0.000 1.174 22 A CA -0.313 51.767 52.037 0.071 0.000 0.828 22 A CB 0.360 19.394 19.000 0.057 0.000 1.099 22 A HN 0.393 nan 8.150 nan 0.000 0.516 23 K N 2.665 123.095 120.400 0.051 0.000 2.575 23 K HA 0.494 4.811 4.320 -0.005 0.000 0.236 23 K C 0.811 177.431 176.600 0.033 0.000 0.976 23 K CA 0.565 56.875 56.287 0.038 0.000 0.985 23 K CB 1.024 33.545 32.500 0.036 0.000 1.198 23 K HN 1.433 nan 8.250 nan 0.000 0.464 24 G N 3.559 112.376 108.800 0.029 0.000 2.536 24 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.280 24 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.280 24 G C 0.358 175.275 174.900 0.027 0.000 1.152 24 G CA 0.401 45.516 45.100 0.025 0.000 0.970 24 G HN 0.560 nan 8.290 nan 0.000 0.549 25 D N 1.111 121.527 120.400 0.026 0.000 2.368 25 D HA 0.432 5.069 4.640 -0.005 0.000 0.218 25 D C 1.119 177.439 176.300 0.034 0.000 1.112 25 D CA 1.150 55.167 54.000 0.028 0.000 0.834 25 D CB 0.222 41.035 40.800 0.021 0.000 0.953 25 D HN 0.686 nan 8.370 nan 0.000 0.505 26 T N -3.066 111.512 114.554 0.040 0.000 2.942 26 T HA 0.619 4.966 4.350 -0.005 0.000 0.289 26 T C -0.326 174.414 174.700 0.067 0.000 1.044 26 T CA -0.792 61.338 62.100 0.050 0.000 1.023 26 T CB 1.867 70.763 68.868 0.045 0.000 1.123 26 T HN -0.258 nan 8.240 nan 0.000 0.512 27 V N 2.446 122.412 119.914 0.087 0.000 2.357 27 V HA 0.405 4.522 4.120 -0.005 0.000 0.284 27 V C 0.062 176.229 176.094 0.122 0.000 1.018 27 V CA -0.894 61.479 62.300 0.122 0.000 0.841 27 V CB 1.445 33.368 31.823 0.167 0.000 0.991 27 V HN 0.894 nan 8.190 nan 0.000 0.437 28 V N 6.112 126.088 119.914 0.103 0.000 2.508 28 V HA 0.289 4.406 4.120 -0.005 0.000 0.281 28 V C 0.112 176.251 176.094 0.075 0.000 1.041 28 V CA -0.158 62.188 62.300 0.076 0.000 1.016 28 V CB 1.309 33.162 31.823 0.050 0.000 0.984 28 V HN 0.618 nan 8.190 nan 0.000 0.478 29 V N 4.355 124.296 119.914 0.046 0.000 2.495 29 V HA 0.677 4.794 4.120 -0.005 0.000 0.298 29 V C 0.048 176.109 176.094 -0.055 0.000 1.031 29 V CA -0.250 62.025 62.300 -0.041 0.000 0.871 29 V CB 1.957 33.809 31.823 0.049 0.000 0.988 29 V HN 0.970 nan 8.190 nan 0.000 0.432 30 T N 2.438 116.926 114.554 -0.111 0.000 2.916 30 T HA 0.889 5.236 4.350 -0.005 0.000 0.305 30 T C -0.061 174.620 174.700 -0.031 0.000 1.119 30 T CA -0.124 61.938 62.100 -0.063 0.000 1.008 30 T CB 2.030 70.859 68.868 -0.065 0.000 1.129 30 T HN 1.353 nan 8.240 nan 0.000 0.480 31 G N 0.673 109.459 108.800 -0.023 0.000 2.337 31 G HA2 0.469 4.426 3.960 -0.005 0.000 0.298 31 G HA3 0.469 4.426 3.960 -0.005 0.000 0.298 31 G C -1.601 173.281 174.900 -0.030 0.000 1.335 31 G CA -0.660 44.453 45.100 0.022 0.000 0.875 31 G HN 0.717 nan 8.290 nan 0.000 0.579 32 S N -0.989 114.701 115.700 -0.016 0.000 2.536 32 S HA 0.821 5.288 4.470 -0.005 0.000 0.298 32 S C -0.494 174.077 174.600 -0.049 0.000 1.083 32 S CA -0.527 57.648 58.200 -0.042 0.000 0.995 32 S CB 1.176 64.360 63.200 -0.026 0.000 1.058 32 S HN 0.608 nan 8.310 nan 0.000 0.488 33 I N 2.576 123.100 120.570 -0.077 0.000 2.468 33 I HA 0.356 4.523 4.170 -0.005 0.000 0.285 33 I C 0.130 176.202 176.117 -0.075 0.000 1.039 33 I CA -0.573 60.681 61.300 -0.076 0.000 1.074 33 I CB 2.090 40.022 38.000 -0.114 0.000 1.228 33 I HN 0.596 nan 8.210 nan 0.000 0.436 34 T N 0.734 115.254 114.554 -0.057 0.000 2.952 34 T HA 0.716 5.063 4.350 -0.005 0.000 0.286 34 T C 0.921 175.585 174.700 -0.060 0.000 1.024 34 T CA -0.011 62.057 62.100 -0.052 0.000 1.029 34 T CB 1.793 70.641 68.868 -0.034 0.000 1.094 34 T HN 1.101 nan 8.240 nan 0.000 0.515 35 G N 0.098 108.865 108.800 -0.054 0.000 2.157 35 G HA2 -0.161 3.795 3.960 -0.005 0.000 0.248 35 G HA3 -0.161 3.795 3.960 -0.005 0.000 0.248 35 G C -0.086 174.762 174.900 -0.087 0.000 0.979 35 G CA -0.074 44.993 45.100 -0.056 0.000 0.650 35 G HN 0.702 nan 8.290 nan 0.000 0.529 36 L N 1.796 122.944 121.223 -0.125 0.000 2.399 36 L HA 0.543 4.880 4.340 -0.005 0.000 0.266 36 L C 1.589 178.421 176.870 -0.062 0.000 1.114 36 L CA 0.476 55.177 54.840 -0.232 0.000 0.804 36 L CB 0.585 42.400 42.059 -0.405 0.000 1.146 36 L HN 0.444 nan 8.230 nan 0.000 0.451 37 T N -1.061 113.511 114.554 0.030 0.000 2.913 37 T HA 0.165 4.512 4.350 -0.005 0.000 0.297 37 T C 0.271 175.112 174.700 0.235 0.000 1.029 37 T CA -0.799 61.388 62.100 0.145 0.000 1.104 37 T CB 0.586 69.558 68.868 0.173 0.000 0.964 37 T HN 0.558 nan 8.240 nan 0.000 0.532 38 E N 1.101 121.373 120.200 0.120 0.000 2.829 38 E HA 0.273 4.620 4.350 -0.005 0.000 0.264 38 E C 0.968 177.602 176.600 0.056 0.000 0.922 38 E CA 1.276 57.725 56.400 0.083 0.000 0.960 38 E CB -0.808 28.915 29.700 0.038 0.000 0.918 38 E HN 1.184 nan 8.360 nan 0.000 0.497 39 G N 3.914 112.729 108.800 0.024 0.000 2.416 39 G HA2 -0.178 3.778 3.960 -0.005 0.000 0.203 39 G HA3 -0.178 3.778 3.960 -0.005 0.000 0.203 39 G C -1.255 173.520 174.900 -0.209 0.000 1.227 39 G CA -0.238 44.812 45.100 -0.082 0.000 1.041 39 G HN 0.652 nan 8.290 nan 0.000 0.546 40 D N 1.456 121.651 120.400 -0.341 0.000 2.193 40 D HA 0.670 5.307 4.640 -0.005 0.000 0.244 40 D C -0.177 175.770 176.300 -0.588 0.000 1.064 40 D CA 0.036 53.853 54.000 -0.306 0.000 0.845 40 D CB 0.720 41.439 40.800 -0.135 0.000 1.148 40 D HN 0.478 nan 8.370 nan 0.000 0.464 41 H N 0.380 119.464 119.070 0.023 0.000 2.759 41 H HA 0.442 4.995 4.556 -0.005 0.000 0.354 41 H C 0.450 175.823 175.328 0.075 0.000 1.074 41 H CA -0.976 55.108 56.048 0.060 0.000 1.226 41 H CB 1.665 31.459 29.762 0.053 0.000 1.648 41 H HN 0.428 nan 8.280 nan 0.000 0.529 42 G N 1.320 110.231 108.800 0.185 0.000 2.491 42 G HA2 0.204 4.161 3.960 -0.005 0.000 0.238 42 G HA3 0.204 4.161 3.960 -0.005 0.000 0.238 42 G C -1.020 173.906 174.900 0.044 0.000 1.277 42 G CA 0.027 45.165 45.100 0.062 0.000 0.851 42 G HN 0.409 nan 8.290 nan 0.000 0.573 43 F N 2.228 121.965 119.950 -0.355 0.000 2.610 43 F HA 0.445 4.969 4.527 -0.005 0.000 0.355 43 F C -0.279 175.431 175.800 -0.150 0.000 1.140 43 F CA -1.081 56.811 58.000 -0.181 0.000 1.037 43 F CB 0.874 39.859 39.000 -0.025 0.000 1.287 43 F HN 0.607 nan 8.300 nan 0.000 0.457 44 H N 2.343 121.438 119.070 0.043 0.000 2.797 44 H HA 0.712 5.265 4.556 -0.005 0.000 0.372 44 H C -1.038 174.271 175.328 -0.033 0.000 1.168 44 H CA -1.530 54.491 56.048 -0.044 0.000 1.163 44 H CB 1.879 31.526 29.762 -0.192 0.000 1.778 44 H HN 0.149 nan 8.280 nan 0.000 0.551 45 V N 2.430 122.411 119.914 0.112 0.000 2.432 45 V HA 0.116 4.232 4.120 -0.005 0.000 0.275 45 V C 0.222 176.429 176.094 0.188 0.000 1.043 45 V CA -0.374 61.986 62.300 0.101 0.000 0.925 45 V CB 0.174 32.035 31.823 0.062 0.000 0.985 45 V HN 0.731 nan 8.190 nan 0.000 0.466 46 H N 2.638 121.720 119.070 0.021 0.000 2.544 46 H HA 0.255 4.808 4.556 -0.005 0.000 0.342 46 H C 0.553 175.802 175.328 -0.131 0.000 1.185 46 H CA -0.562 55.502 56.048 0.027 0.000 1.264 46 H CB 2.296 32.097 29.762 0.065 0.000 1.607 46 H HN 0.633 nan 8.280 nan 0.000 0.550 47 Q N 1.191 120.883 119.800 -0.180 0.000 2.123 47 Q HA -0.029 4.308 4.340 -0.005 0.000 0.199 47 Q C -0.491 175.187 176.000 -0.537 0.000 0.966 47 Q CA 1.141 56.654 55.803 -0.484 0.000 0.845 47 Q CB 0.365 28.640 28.738 -0.772 0.000 0.907 47 Q HN 0.293 nan 8.270 nan 0.000 0.439 48 F N -1.155 118.784 119.950 -0.018 0.000 2.450 48 F HA 0.432 4.955 4.527 -0.005 0.000 0.332 48 F C 0.996 176.767 175.800 -0.048 0.000 1.093 48 F CA -1.107 56.869 58.000 -0.041 0.000 1.003 48 F CB 1.444 40.437 39.000 -0.012 0.000 1.151 48 F HN -0.114 nan 8.300 nan 0.000 0.474 49 G N 0.631 109.505 108.800 0.125 0.000 3.474 49 G HA2 0.001 3.958 3.960 -0.005 0.000 0.269 49 G HA3 0.001 3.958 3.960 -0.005 0.000 0.269 49 G C -0.430 174.499 174.900 0.048 0.000 1.339 49 G CA -0.137 44.988 45.100 0.042 0.000 1.258 49 G HN 0.496 nan 8.290 nan 0.000 0.560 50 D N 0.450 120.905 120.400 0.090 0.000 2.380 50 D HA 0.115 4.752 4.640 -0.005 0.000 0.230 50 D C 0.290 176.611 176.300 0.035 0.000 1.154 50 D CA -0.271 53.755 54.000 0.043 0.000 0.859 50 D CB 0.136 40.951 40.800 0.025 0.000 1.045 50 D HN 0.231 nan 8.370 nan 0.000 0.495 51 N N 2.009 120.716 118.700 0.011 0.000 2.389 51 N HA -0.008 4.729 4.740 -0.005 0.000 0.260 51 N C 1.115 176.624 175.510 -0.003 0.000 1.191 51 N CA -0.034 53.018 53.050 0.004 0.000 0.885 51 N CB 0.754 39.238 38.487 -0.005 0.000 1.162 51 N HN 0.395 nan 8.380 nan 0.000 0.512 52 T N -2.314 112.237 114.554 -0.004 0.000 2.995 52 T HA -0.127 4.220 4.350 -0.005 0.000 0.269 52 T C 1.205 175.902 174.700 -0.006 0.000 1.091 52 T CA 0.838 62.932 62.100 -0.009 0.000 1.128 52 T CB 0.193 69.052 68.868 -0.016 0.000 0.891 52 T HN 0.143 nan 8.240 nan 0.000 0.492 53 Q N 0.803 120.603 119.800 -0.001 0.000 2.263 53 Q HA 0.439 4.776 4.340 -0.005 0.000 0.337 53 Q C 0.962 176.964 176.000 0.003 0.000 0.906 53 Q CA 0.028 55.832 55.803 0.002 0.000 1.124 53 Q CB -0.262 28.480 28.738 0.007 0.000 1.255 53 Q HN 0.660 nan 8.270 nan 0.000 0.435 54 G N 0.313 109.112 108.800 -0.002 0.000 2.596 54 G HA2 -0.391 3.566 3.960 -0.005 0.000 0.295 54 G HA3 -0.391 3.566 3.960 -0.005 0.000 0.295 54 G C 0.643 175.536 174.900 -0.012 0.000 1.240 54 G CA 0.248 45.343 45.100 -0.009 0.000 0.985 54 G HN 0.517 nan 8.290 nan 0.000 0.555 55 c N 0.544 119.128 118.600 -0.026 0.000 2.594 55 c HA 0.301 4.868 4.570 -0.005 0.000 0.265 55 c C 2.980 177.055 174.090 -0.024 0.000 1.351 55 c CA 1.393 57.691 56.329 -0.053 0.000 1.744 55 c CB -1.216 41.233 42.510 -0.102 0.000 1.890 55 c HN 0.790 nan 8.230 nan 0.000 0.551 56 T N 1.654 116.213 114.554 0.008 0.000 2.857 56 T HA -0.115 4.231 4.350 -0.005 0.000 0.266 56 T C 1.931 176.675 174.700 0.072 0.000 1.048 56 T CA 1.911 64.035 62.100 0.040 0.000 1.139 56 T CB -0.271 68.617 68.868 0.034 0.000 0.874 56 T HN 0.721 nan 8.240 nan 0.000 0.455 57 S N 1.750 117.488 115.700 0.063 0.000 2.515 57 S HA 0.189 4.656 4.470 -0.005 0.000 0.231 57 S C 2.278 176.986 174.600 0.181 0.000 0.987 57 S CA 0.492 58.746 58.200 0.090 0.000 0.936 57 S CB -0.392 62.833 63.200 0.042 0.000 0.766 57 S HN 0.508 nan 8.310 nan 0.000 0.528 58 A N 1.672 124.586 122.820 0.157 0.000 2.067 58 A HA 0.467 4.784 4.320 -0.005 0.000 0.219 58 A C 1.601 179.345 177.584 0.266 0.000 1.158 58 A CA 0.908 53.064 52.037 0.198 0.000 0.661 58 A CB -1.180 17.870 19.000 0.083 0.000 0.801 58 A HN 1.333 nan 8.150 nan 0.000 0.452 59 G N -1.348 107.618 108.800 0.277 0.000 2.615 59 G HA2 -0.078 3.879 3.960 -0.005 0.000 0.218 59 G HA3 -0.078 3.879 3.960 -0.005 0.000 0.218 59 G C -2.896 172.108 174.900 0.173 0.000 1.339 59 G CA -0.277 44.961 45.100 0.230 0.000 0.884 59 G HN 0.503 nan 8.290 nan 0.000 0.559 60 P HA 0.342 nan 4.420 nan 0.000 0.279 60 P C -0.049 177.035 177.300 -0.360 0.000 1.276 60 P CA -0.477 62.506 63.100 -0.195 0.000 0.801 60 P CB 0.194 31.766 31.700 -0.214 0.000 1.127 61 H N -0.849 117.833 119.070 -0.647 0.000 3.064 61 H HA -0.054 4.499 4.556 -0.005 0.000 0.329 61 H C 0.132 175.249 175.328 -0.352 0.000 1.020 61 H CA -0.592 55.086 56.048 -0.617 0.000 1.402 61 H CB -0.135 29.294 29.762 -0.556 0.000 1.379 61 H HN 0.280 nan 8.280 nan 0.000 0.594 62 F N 3.647 123.467 119.950 -0.216 0.000 2.593 62 F HA -0.073 4.451 4.527 -0.005 0.000 0.393 62 F C 0.271 175.980 175.800 -0.152 0.000 1.037 62 F CA -0.152 57.737 58.000 -0.185 0.000 1.195 62 F CB -0.227 38.701 39.000 -0.120 0.000 1.034 62 F HN 0.511 nan 8.300 nan 0.000 0.552 63 N N 7.955 126.464 118.700 -0.319 0.000 2.716 63 N HA 0.302 5.039 4.740 -0.005 0.000 0.245 63 N C -2.198 173.137 175.510 -0.292 0.000 1.495 63 N CA -1.404 51.453 53.050 -0.322 0.000 0.759 63 N CB 0.744 39.076 38.487 -0.259 0.000 1.261 63 N HN 0.191 nan 8.380 nan 0.000 0.515 64 P HA -0.046 nan 4.420 nan 0.000 0.219 64 P C 0.877 178.096 177.300 -0.134 0.000 1.150 64 P CA 0.520 63.476 63.100 -0.241 0.000 0.814 64 P CB 0.584 32.121 31.700 -0.272 0.000 0.787 65 L N 0.111 121.251 121.223 -0.138 0.000 2.591 65 L HA 0.097 4.434 4.340 -0.005 0.000 0.228 65 L C 0.738 177.581 176.870 -0.045 0.000 1.133 65 L CA 0.331 55.124 54.840 -0.077 0.000 0.880 65 L CB -1.680 40.334 42.059 -0.075 0.000 1.033 65 L HN 0.018 nan 8.230 nan 0.000 0.450 66 S N -1.853 113.822 115.700 -0.042 0.000 3.549 66 S HA -0.252 4.215 4.470 -0.005 0.000 0.366 66 S C 0.690 175.306 174.600 0.025 0.000 1.012 66 S CA 0.794 58.990 58.200 -0.006 0.000 1.141 66 S CB -1.989 61.203 63.200 -0.013 0.000 0.910 66 S HN 0.505 nan 8.310 nan 0.000 0.471 67 K N 0.699 121.129 120.400 0.050 0.000 2.761 67 K HA 0.520 4.837 4.320 -0.005 0.000 0.286 67 K C 0.484 177.105 176.600 0.035 0.000 1.019 67 K CA -0.717 55.581 56.287 0.019 0.000 1.070 67 K CB 0.430 32.911 32.500 -0.031 0.000 1.387 67 K HN 0.206 nan 8.250 nan 0.000 0.509 68 K N 0.378 120.726 120.400 -0.087 0.000 2.123 68 K HA 0.151 4.468 4.320 -0.005 0.000 0.248 68 K C -0.774 175.559 176.600 -0.445 0.000 0.969 68 K CA -0.475 55.734 56.287 -0.131 0.000 0.882 68 K CB 0.986 33.439 32.500 -0.079 0.000 1.080 68 K HN 0.408 nan 8.250 nan 0.000 0.441 69 H N -0.029 118.731 119.070 -0.517 0.000 2.848 69 H HA 0.364 4.916 4.556 -0.006 0.000 0.317 69 H C 0.015 175.171 175.328 -0.287 0.000 1.046 69 H CA 0.944 56.618 56.048 -0.622 0.000 1.470 69 H CB 0.417 30.068 29.762 -0.185 0.000 1.483 69 H HN 0.640 nan 8.280 nan 0.000 0.548 70 G N 2.216 110.499 108.800 -0.862 0.000 2.975 70 G HA2 0.530 4.486 3.960 -0.005 0.000 0.291 70 G HA3 0.530 4.486 3.960 -0.005 0.000 0.291 70 G C -0.384 174.249 174.900 -0.444 0.000 1.334 70 G CA -0.517 44.306 45.100 -0.463 0.000 0.843 70 G HN 0.883 nan 8.290 nan 0.000 0.548 71 G N -1.055 107.624 108.800 -0.202 0.000 2.521 71 G HA2 0.591 4.548 3.960 -0.005 0.000 0.323 71 G HA3 0.591 4.548 3.960 -0.005 0.000 0.323 71 G C -1.193 173.664 174.900 -0.071 0.000 1.211 71 G CA -1.009 44.031 45.100 -0.101 0.000 0.979 71 G HN 0.315 nan 8.290 nan 0.000 0.490 72 P HA -0.089 nan 4.420 nan 0.000 0.216 72 P C 1.293 178.587 177.300 -0.009 0.000 1.150 72 P CA 1.162 64.265 63.100 0.004 0.000 0.837 72 P CB 0.351 32.076 31.700 0.043 0.000 0.786 73 K N -0.073 120.321 120.400 -0.010 0.000 2.459 73 K HA -0.013 4.304 4.320 -0.005 0.000 0.193 73 K C 0.303 176.889 176.600 -0.023 0.000 1.030 73 K CA 0.398 56.679 56.287 -0.010 0.000 1.026 73 K CB -0.057 32.440 32.500 -0.004 0.000 0.809 73 K HN 0.380 nan 8.250 nan 0.000 0.504 74 D N -1.688 118.688 120.400 -0.040 0.000 2.340 74 D HA 0.102 4.739 4.640 -0.005 0.000 0.243 74 D C 0.336 176.601 176.300 -0.060 0.000 0.988 74 D CA -0.570 53.402 54.000 -0.048 0.000 0.959 74 D CB 1.111 41.880 40.800 -0.053 0.000 1.226 74 D HN -0.254 nan 8.370 nan 0.000 0.509 75 E N -0.618 119.549 120.200 -0.054 0.000 2.170 75 E HA -0.002 4.345 4.350 -0.005 0.000 0.191 75 E C 0.063 176.622 176.600 -0.069 0.000 0.981 75 E CA 0.564 56.933 56.400 -0.052 0.000 0.830 75 E CB -0.028 29.649 29.700 -0.039 0.000 0.775 75 E HN 0.518 nan 8.360 nan 0.000 0.470 76 E N 1.871 122.022 120.200 -0.081 0.000 1.941 76 E HA 0.123 4.470 4.350 -0.005 0.000 0.275 76 E C -0.601 175.898 176.600 -0.168 0.000 1.113 76 E CA -0.286 56.051 56.400 -0.104 0.000 0.878 76 E CB -0.099 29.548 29.700 -0.089 0.000 1.070 76 E HN 0.165 nan 8.360 nan 0.000 0.399 77 R N 1.902 122.292 120.500 -0.183 0.000 2.716 77 R HA 0.423 4.760 4.340 -0.005 0.000 0.271 77 R C -0.918 175.263 176.300 -0.199 0.000 1.028 77 R CA -0.930 55.005 56.100 -0.274 0.000 0.883 77 R CB 0.629 30.805 30.300 -0.206 0.000 1.250 77 R HN 0.360 nan 8.270 nan 0.000 0.465 78 H N -0.100 118.902 119.070 -0.114 0.000 2.607 78 H HA 0.113 4.665 4.556 -0.006 0.000 0.367 78 H C 1.038 176.289 175.328 -0.129 0.000 1.181 78 H CA -0.619 55.365 56.048 -0.107 0.000 1.402 78 H CB 1.518 31.263 29.762 -0.027 0.000 1.474 78 H HN 0.272 nan 8.280 nan 0.000 0.596 79 V N 2.032 121.906 119.914 -0.066 0.000 2.490 79 V HA -0.174 3.943 4.120 -0.005 0.000 0.250 79 V C 2.129 178.236 176.094 0.021 0.000 1.061 79 V CA 2.307 64.540 62.300 -0.111 0.000 1.064 79 V CB -0.568 31.034 31.823 -0.368 0.000 0.670 79 V HN 1.053 nan 8.190 nan 0.000 0.461 80 G N -0.891 107.954 108.800 0.074 0.000 3.233 80 G HA2 0.000 3.957 3.960 -0.005 0.000 0.227 80 G HA3 0.000 3.957 3.960 -0.005 0.000 0.227 80 G C 0.029 174.968 174.900 0.066 0.000 1.175 80 G CA -0.200 44.969 45.100 0.115 0.000 0.781 80 G HN 0.422 nan 8.290 nan 0.000 0.542 81 D N 1.147 121.579 120.400 0.054 0.000 2.453 81 D HA 0.191 4.828 4.640 -0.005 0.000 0.223 81 D C 1.163 177.526 176.300 0.105 0.000 1.183 81 D CA -0.077 53.964 54.000 0.069 0.000 0.933 81 D CB 1.298 42.040 40.800 -0.096 0.000 1.038 81 D HN 0.146 nan 8.370 nan 0.000 0.513 82 L N 1.017 122.344 121.223 0.173 0.000 2.628 82 L HA 0.218 4.554 4.340 -0.005 0.000 0.229 82 L C 1.615 178.606 176.870 0.203 0.000 1.137 82 L CA -0.138 54.808 54.840 0.177 0.000 0.909 82 L CB -0.189 41.997 42.059 0.211 0.000 1.137 82 L HN 0.534 nan 8.230 nan 0.000 0.470 83 G N 0.779 109.706 108.800 0.213 0.000 2.596 83 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.258 83 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.258 83 G C -0.198 174.809 174.900 0.179 0.000 1.207 83 G CA -0.354 44.853 45.100 0.179 0.000 0.954 83 G HN 0.263 nan 8.290 nan 0.000 0.551 84 N N -0.731 118.046 118.700 0.128 0.000 2.312 84 N HA 0.683 5.419 4.740 -0.005 0.000 0.296 84 N C -1.337 174.195 175.510 0.038 0.000 1.193 84 N CA -0.118 52.986 53.050 0.089 0.000 0.773 84 N CB 2.459 40.977 38.487 0.052 0.000 1.435 84 N HN 0.666 nan 8.380 nan 0.000 0.484 85 V N 0.647 120.558 119.914 -0.005 0.000 2.656 85 V HA 0.485 4.601 4.120 -0.005 0.000 0.307 85 V C -0.726 175.361 176.094 -0.011 0.000 1.051 85 V CA -0.334 61.902 62.300 -0.107 0.000 0.893 85 V CB 2.121 33.725 31.823 -0.364 0.000 0.999 85 V HN 0.674 nan 8.190 nan 0.000 0.426 86 T N 5.465 120.004 114.554 -0.026 0.000 2.772 86 T HA 0.657 5.004 4.350 -0.005 0.000 0.288 86 T C -0.005 174.711 174.700 0.027 0.000 0.994 86 T CA -0.098 62.006 62.100 0.006 0.000 0.951 86 T CB 1.291 70.150 68.868 -0.016 0.000 0.933 86 T HN 0.933 nan 8.240 nan 0.000 0.447 87 A N 3.689 126.567 122.820 0.097 0.000 2.354 87 A HA 0.581 4.898 4.320 -0.005 0.000 0.269 87 A C 0.551 178.162 177.584 0.045 0.000 1.109 87 A CA -0.792 51.292 52.037 0.080 0.000 0.800 87 A CB 0.244 19.343 19.000 0.165 0.000 1.045 87 A HN 0.863 nan 8.150 nan 0.000 0.489 88 D N 1.397 121.809 120.400 0.020 0.000 2.430 88 D HA 0.127 4.764 4.640 -0.005 0.000 0.285 88 D C 0.724 177.034 176.300 0.017 0.000 1.210 88 D CA -0.183 53.824 54.000 0.012 0.000 1.080 88 D CB 0.251 41.051 40.800 0.000 0.000 1.134 88 D HN 0.344 nan 8.370 nan 0.000 0.562 89 K N -1.112 119.293 120.400 0.010 0.000 2.366 89 K HA 0.005 4.322 4.320 -0.005 0.000 0.198 89 K C 0.896 177.501 176.600 0.007 0.000 1.044 89 K CA 0.503 56.796 56.287 0.010 0.000 0.973 89 K CB -0.318 32.185 32.500 0.006 0.000 0.767 89 K HN 0.392 nan 8.250 nan 0.000 0.475 90 N N -0.627 118.075 118.700 0.003 0.000 2.398 90 N HA 0.021 4.758 4.740 -0.005 0.000 0.188 90 N C 0.792 176.300 175.510 -0.004 0.000 1.122 90 N CA 0.647 53.696 53.050 -0.002 0.000 0.866 90 N CB 0.856 39.340 38.487 -0.006 0.000 0.970 90 N HN 0.190 nan 8.380 nan 0.000 0.462 91 G N -0.310 108.491 108.800 0.001 0.000 2.157 91 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.248 91 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.248 91 G C -0.193 174.693 174.900 -0.024 0.000 0.979 91 G CA -0.014 45.082 45.100 -0.006 0.000 0.650 91 G HN 0.178 nan 8.290 nan 0.000 0.529 92 V N 0.892 120.795 119.914 -0.019 0.000 2.465 92 V HA 0.709 4.826 4.120 -0.005 0.000 0.279 92 V C 0.654 176.727 176.094 -0.034 0.000 1.045 92 V CA 0.139 62.421 62.300 -0.031 0.000 0.938 92 V CB 1.560 33.367 31.823 -0.025 0.000 0.986 92 V HN 1.194 nan 8.190 nan 0.000 0.467 93 A N 6.808 129.593 122.820 -0.059 0.000 2.293 93 A HA 0.682 4.999 4.320 -0.005 0.000 0.312 93 A C -0.501 177.024 177.584 -0.098 0.000 1.309 93 A CA -0.550 51.440 52.037 -0.078 0.000 0.839 93 A CB 0.241 19.175 19.000 -0.111 0.000 1.155 93 A HN 0.618 nan 8.150 nan 0.000 0.501 94 I N 3.545 124.068 120.570 -0.078 0.000 2.396 94 I HA 0.155 4.321 4.170 -0.005 0.000 0.289 94 I C 0.105 176.160 176.117 -0.104 0.000 1.056 94 I CA -0.034 61.220 61.300 -0.077 0.000 1.365 94 I CB 0.799 38.767 38.000 -0.054 0.000 1.407 94 I HN 0.276 nan 8.210 nan 0.000 0.509 95 V N 5.994 125.835 119.914 -0.121 0.000 2.439 95 V HA 0.364 4.481 4.120 -0.005 0.000 0.282 95 V C -0.144 175.906 176.094 -0.074 0.000 1.039 95 V CA -0.368 61.847 62.300 -0.142 0.000 0.913 95 V CB 1.569 33.277 31.823 -0.193 0.000 0.983 95 V HN 0.882 nan 8.190 nan 0.000 0.460 96 D N 4.471 124.841 120.400 -0.050 0.000 2.452 96 D HA 0.510 5.146 4.640 -0.005 0.000 0.226 96 D C -1.232 175.072 176.300 0.007 0.000 1.366 96 D CA -0.224 53.764 54.000 -0.020 0.000 0.986 96 D CB 0.827 41.613 40.800 -0.024 0.000 1.420 96 D HN 0.444 nan 8.370 nan 0.000 0.583 97 I N 2.850 123.440 120.570 0.033 0.000 2.607 97 I HA 0.397 4.563 4.170 -0.005 0.000 0.290 97 I C -0.935 175.221 176.117 0.065 0.000 1.129 97 I CA -1.206 60.132 61.300 0.064 0.000 1.042 97 I CB 2.511 40.585 38.000 0.122 0.000 1.242 97 I HN 0.224 nan 8.210 nan 0.000 0.421 98 V N 3.774 123.724 119.914 0.059 0.000 2.349 98 V HA 0.310 4.427 4.120 -0.005 0.000 0.284 98 V C -0.855 175.277 176.094 0.063 0.000 1.014 98 V CA -0.456 61.880 62.300 0.059 0.000 0.826 98 V CB 1.572 33.420 31.823 0.041 0.000 1.009 98 V HN 0.638 nan 8.190 nan 0.000 0.431 99 D N 6.738 127.185 120.400 0.079 0.000 2.303 99 D HA 0.471 5.108 4.640 -0.005 0.000 0.236 99 D C -1.214 175.122 176.300 0.060 0.000 1.068 99 D CA -1.816 52.228 54.000 0.073 0.000 0.830 99 D CB 2.747 43.604 40.800 0.094 0.000 1.109 99 D HN 0.231 nan 8.370 nan 0.000 0.496 100 P HA -0.163 nan 4.420 nan 0.000 0.216 100 P C 1.386 178.705 177.300 0.032 0.000 1.153 100 P CA 0.501 63.621 63.100 0.033 0.000 0.848 100 P CB 0.491 32.203 31.700 0.021 0.000 0.787 101 L N -0.226 121.015 121.223 0.030 0.000 2.095 101 L HA 0.108 4.445 4.340 -0.005 0.000 0.204 101 L C 1.632 178.523 176.870 0.035 0.000 1.080 101 L CA 0.692 55.543 54.840 0.019 0.000 0.759 101 L CB -0.931 41.130 42.059 0.002 0.000 0.914 101 L HN -0.113 nan 8.230 nan 0.000 0.439 102 I N -2.895 117.712 120.570 0.063 0.000 3.079 102 I HA 0.414 4.581 4.170 -0.005 0.000 0.295 102 I C 0.457 176.620 176.117 0.077 0.000 1.094 102 I CA -0.165 61.188 61.300 0.089 0.000 1.295 102 I CB 0.874 38.940 38.000 0.109 0.000 1.443 102 I HN 0.039 nan 8.210 nan 0.000 0.607 103 S N 2.241 117.986 115.700 0.074 0.000 2.638 103 S HA 0.601 5.068 4.470 -0.005 0.000 0.274 103 S C -0.246 174.365 174.600 0.018 0.000 1.157 103 S CA -0.889 57.342 58.200 0.051 0.000 0.826 103 S CB 1.599 64.830 63.200 0.052 0.000 1.139 103 S HN 0.725 nan 8.310 nan 0.000 0.474 104 L N 1.748 122.977 121.223 0.010 0.000 2.858 104 L HA 0.399 4.736 4.340 -0.005 0.000 0.251 104 L C -0.034 176.830 176.870 -0.010 0.000 1.149 104 L CA -0.165 54.662 54.840 -0.021 0.000 0.955 104 L CB 0.683 42.735 42.059 -0.011 0.000 1.289 104 L HN 0.646 nan 8.230 nan 0.000 0.542 105 S N -0.939 114.766 115.700 0.008 0.000 2.564 105 S HA 0.839 5.306 4.470 -0.005 0.000 0.274 105 S C 0.049 174.661 174.600 0.020 0.000 1.124 105 S CA -0.331 57.875 58.200 0.010 0.000 0.869 105 S CB 2.226 65.433 63.200 0.012 0.000 1.105 105 S HN 0.292 nan 8.310 nan 0.000 0.472 106 G N 1.722 110.533 108.800 0.019 0.000 2.877 106 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.279 106 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.279 106 G C -0.213 174.713 174.900 0.044 0.000 1.431 106 G CA -0.114 45.002 45.100 0.027 0.000 0.883 106 G HN 1.247 nan 8.290 nan 0.000 0.547 110 I N 1.625 122.108 120.570 -0.144 0.000 3.883 110 I HA 0.475 4.642 4.170 -0.005 0.000 0.326 110 I C -0.066 175.868 176.117 -0.305 0.000 1.283 110 I CA -0.271 60.853 61.300 -0.293 0.000 1.161 110 I CB 0.049 37.901 38.000 -0.247 0.000 1.012 110 I HN 0.431 nan 8.210 nan 0.000 0.421 111 I N 4.134 124.567 120.570 -0.229 0.000 2.581 111 I HA 0.138 4.305 4.170 -0.005 0.000 0.285 111 I C 1.414 177.432 176.117 -0.165 0.000 1.129 111 I CA 1.264 62.449 61.300 -0.192 0.000 1.397 111 I CB -0.270 37.656 38.000 -0.124 0.000 1.399 111 I HN 0.621 nan 8.210 nan 0.000 0.537 112 G N 6.400 115.107 108.800 -0.156 0.000 2.179 112 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.220 112 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.220 112 G C 0.540 175.368 174.900 -0.121 0.000 0.990 112 G CA -0.399 44.633 45.100 -0.114 0.000 0.646 112 G HN 0.543 nan 8.290 nan 0.000 0.517 113 R N -0.554 119.837 120.500 -0.183 0.000 2.867 113 R HA 0.747 5.084 4.340 -0.005 0.000 0.227 113 R C -0.641 175.582 176.300 -0.130 0.000 1.372 113 R CA -0.392 55.597 56.100 -0.185 0.000 1.083 113 R CB 0.628 30.718 30.300 -0.350 0.000 1.596 113 R HN 0.099 nan 8.270 nan 0.000 0.522 114 T N 1.433 115.935 114.554 -0.087 0.000 2.792 114 T HA 0.325 4.672 4.350 -0.005 0.000 0.280 114 T C -0.756 173.917 174.700 -0.044 0.000 0.990 114 T CA -0.553 61.518 62.100 -0.047 0.000 0.960 114 T CB 1.262 70.122 68.868 -0.013 0.000 0.939 114 T HN 0.258 nan 8.240 nan 0.000 0.439 115 M N 4.798 124.363 119.600 -0.058 0.000 2.108 115 M HA 0.507 4.984 4.480 -0.005 0.000 0.354 115 M C -1.278 174.953 176.300 -0.115 0.000 1.229 115 M CA -0.297 54.944 55.300 -0.099 0.000 1.081 115 M CB 0.439 33.008 32.600 -0.053 0.000 1.606 115 M HN 0.328 nan 8.290 nan 0.000 0.467 116 V N 6.385 126.204 119.914 -0.159 0.000 2.459 116 V HA 0.619 4.736 4.120 -0.005 0.000 0.295 116 V C -0.629 175.381 176.094 -0.141 0.000 1.029 116 V CA -0.934 61.222 62.300 -0.240 0.000 0.874 116 V CB 1.590 33.081 31.823 -0.553 0.000 0.985 116 V HN 0.714 nan 8.190 nan 0.000 0.438 117 V N 1.799 121.673 119.914 -0.067 0.000 2.472 117 V HA 0.625 4.742 4.120 -0.005 0.000 0.290 117 V C -0.173 175.855 176.094 -0.109 0.000 1.037 117 V CA -0.565 61.766 62.300 0.052 0.000 0.908 117 V CB 1.266 33.151 31.823 0.105 0.000 0.985 117 V HN 0.826 nan 8.190 nan 0.000 0.454 118 H N 1.919 121.057 119.070 0.114 0.000 2.595 118 H HA 0.380 4.933 4.556 -0.005 0.000 0.346 118 H C 0.625 176.047 175.328 0.157 0.000 1.181 118 H CA -0.242 55.884 56.048 0.129 0.000 1.242 118 H CB 2.506 32.370 29.762 0.170 0.000 1.652 118 H HN 0.886 nan 8.280 nan 0.000 0.548 119 E N 1.282 121.654 120.200 0.286 0.000 2.072 119 E HA -0.067 4.280 4.350 -0.005 0.000 0.191 119 E C -0.262 176.504 176.600 0.276 0.000 0.985 119 E CA 1.411 57.949 56.400 0.229 0.000 0.801 119 E CB 0.356 30.150 29.700 0.156 0.000 0.750 119 E HN 0.385 nan 8.360 nan 0.000 0.452 120 K N -0.360 120.167 120.400 0.213 0.000 2.280 120 K HA 0.419 4.735 4.320 -0.005 0.000 0.234 120 K C -2.586 174.057 176.600 0.073 0.000 1.028 120 K CA -2.422 53.930 56.287 0.107 0.000 0.882 120 K CB 1.481 34.025 32.500 0.073 0.000 1.194 120 K HN -0.118 nan 8.250 nan 0.000 0.458 121 P HA 0.017 nan 4.420 nan 0.000 0.279 121 P C -1.066 176.269 177.300 0.058 0.000 1.239 121 P CA -0.159 62.944 63.100 0.004 0.000 0.789 121 P CB 0.483 32.162 31.700 -0.036 0.000 0.933 122 D N 1.852 122.316 120.400 0.106 0.000 2.425 122 D HA -0.034 4.603 4.640 -0.005 0.000 0.247 122 D C 0.409 176.791 176.300 0.136 0.000 1.147 122 D CA 0.280 54.388 54.000 0.181 0.000 0.879 122 D CB 0.484 41.470 40.800 0.310 0.000 1.179 122 D HN 0.317 nan 8.370 nan 0.000 0.456 123 D N 3.159 123.638 120.400 0.130 0.000 2.358 123 D HA 0.000 4.637 4.640 -0.005 0.000 0.224 123 D C 1.051 177.420 176.300 0.115 0.000 1.123 123 D CA -0.277 53.780 54.000 0.095 0.000 0.833 123 D CB -0.715 40.121 40.800 0.060 0.000 0.946 123 D HN 0.505 nan 8.370 nan 0.000 0.505 124 L N -0.690 120.639 121.223 0.177 0.000 3.858 124 L HA -0.263 4.073 4.340 -0.005 0.000 0.425 124 L C 1.430 178.326 176.870 0.043 0.000 1.177 124 L CA 0.379 55.276 54.840 0.094 0.000 0.943 124 L CB -2.195 39.888 42.059 0.041 0.000 1.861 124 L HN 0.455 nan 8.230 nan 0.000 0.985 125 G N -0.071 108.814 108.800 0.141 0.000 2.199 125 G HA2 -0.320 3.636 3.960 -0.005 0.000 0.254 125 G HA3 -0.320 3.636 3.960 -0.005 0.000 0.254 125 G C 0.486 175.411 174.900 0.043 0.000 0.982 125 G CA 0.354 45.505 45.100 0.086 0.000 0.632 125 G HN 0.655 nan 8.290 nan 0.000 0.529 126 R N 0.459 120.983 120.500 0.040 0.000 2.989 126 R HA 0.531 4.868 4.340 -0.005 0.000 0.340 126 R C 0.966 177.280 176.300 0.024 0.000 1.205 126 R CA 0.220 56.333 56.100 0.021 0.000 1.235 126 R CB 0.353 30.659 30.300 0.010 0.000 1.394 126 R HN 0.466 nan 8.270 nan 0.000 0.598 127 G N -0.209 108.608 108.800 0.029 0.000 2.762 127 G HA2 0.238 4.194 3.960 -0.005 0.000 0.209 127 G HA3 0.238 4.194 3.960 -0.005 0.000 0.209 127 G C 0.863 175.771 174.900 0.014 0.000 1.134 127 G CA 0.244 45.357 45.100 0.022 0.000 0.781 127 G HN 0.688 nan 8.290 nan 0.000 0.528 128 G N 0.083 108.891 108.800 0.012 0.000 2.207 128 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.216 128 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.216 128 G C -0.191 174.713 174.900 0.005 0.000 1.053 128 G CA 0.283 45.388 45.100 0.007 0.000 0.764 128 G HN 1.252 nan 8.290 nan 0.000 0.495 129 N N -2.370 116.334 118.700 0.006 0.000 3.106 129 N HA 0.449 5.186 4.740 -0.005 0.000 0.253 129 N C 0.470 175.980 175.510 0.001 0.000 1.506 129 N CA -0.467 52.584 53.050 0.002 0.000 0.876 129 N CB 0.386 38.873 38.487 0.001 0.000 1.452 129 N HN -0.143 nan 8.380 nan 0.000 0.542 130 E N -0.711 119.488 120.200 -0.002 0.000 2.268 130 E HA -0.106 4.240 4.350 -0.005 0.000 0.195 130 E C 0.359 176.952 176.600 -0.010 0.000 0.995 130 E CA 0.746 57.144 56.400 -0.004 0.000 0.836 130 E CB 0.132 29.829 29.700 -0.005 0.000 0.763 130 E HN 0.504 nan 8.360 nan 0.000 0.491 131 E N 0.178 120.368 120.200 -0.017 0.000 2.112 131 E HA -0.045 4.302 4.350 -0.005 0.000 0.190 131 E C 2.109 178.678 176.600 -0.050 0.000 0.979 131 E CA 0.214 56.591 56.400 -0.038 0.000 0.814 131 E CB 0.017 29.696 29.700 -0.035 0.000 0.762 131 E HN 0.006 nan 8.360 nan 0.000 0.460 132 S N 0.311 116.001 115.700 -0.018 0.000 2.369 132 S HA -0.204 4.263 4.470 -0.005 0.000 0.225 132 S C 2.119 176.750 174.600 0.052 0.000 1.043 132 S CA 2.398 60.606 58.200 0.015 0.000 1.074 132 S CB -0.483 62.738 63.200 0.035 0.000 0.962 132 S HN 0.578 nan 8.310 nan 0.000 0.433 133 T N -0.387 114.192 114.554 0.042 0.000 3.007 133 T HA 0.019 4.366 4.350 -0.005 0.000 0.270 133 T C 1.453 176.207 174.700 0.089 0.000 1.107 133 T CA 1.001 63.138 62.100 0.061 0.000 1.118 133 T CB -0.163 68.720 68.868 0.025 0.000 0.889 133 T HN 0.364 nan 8.240 nan 0.000 0.506 134 K N 0.906 121.317 120.400 0.017 0.000 2.056 134 K HA 0.069 4.386 4.320 -0.005 0.000 0.205 134 K C 2.439 178.928 176.600 -0.186 0.000 1.035 134 K CA 1.537 57.811 56.287 -0.023 0.000 0.955 134 K CB 0.009 32.459 32.500 -0.083 0.000 0.769 134 K HN 0.519 nan 8.250 nan 0.000 0.447 135 T N -3.702 110.612 114.554 -0.399 0.000 3.058 135 T HA 0.231 4.578 4.350 -0.005 0.000 0.278 135 T C 1.099 175.323 174.700 -0.793 0.000 0.974 135 T CA 0.383 62.083 62.100 -0.668 0.000 0.893 135 T CB 1.025 69.654 68.868 -0.399 0.000 1.138 135 T HN 0.360 nan 8.240 nan 0.000 0.529 136 G N 2.418 110.796 108.800 -0.704 0.000 2.168 136 G HA2 -0.364 3.592 3.960 -0.005 0.000 0.257 136 G HA3 -0.364 3.592 3.960 -0.005 0.000 0.257 136 G C 0.362 175.214 174.900 -0.079 0.000 0.997 136 G CA 0.228 45.187 45.100 -0.235 0.000 0.708 136 G HN 0.823 nan 8.290 nan 0.000 0.520 137 N N -2.112 116.522 118.700 -0.110 0.000 2.725 137 N HA -0.238 4.499 4.740 -0.005 0.000 0.249 137 N C 1.506 176.999 175.510 -0.028 0.000 1.103 137 N CA 1.079 54.100 53.050 -0.049 0.000 0.707 137 N CB -0.976 37.503 38.487 -0.014 0.000 1.043 137 N HN 1.397 nan 8.380 nan 0.000 0.553 138 A N 0.165 122.944 122.820 -0.068 0.000 2.209 138 A HA 0.413 4.730 4.320 -0.005 0.000 0.212 138 A C 1.663 179.265 177.584 0.029 0.000 1.158 138 A CA 1.381 53.381 52.037 -0.061 0.000 0.742 138 A CB -0.460 18.377 19.000 -0.272 0.000 0.790 138 A HN 1.037 nan 8.150 nan 0.000 0.472 139 G N -0.546 108.286 108.800 0.053 0.000 2.645 139 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.239 139 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.239 139 G C 0.321 175.360 174.900 0.231 0.000 1.331 139 G CA 0.169 45.342 45.100 0.121 0.000 0.890 139 G HN 1.692 nan 8.290 nan 0.000 0.572 140 S N -0.507 115.310 115.700 0.194 0.000 2.596 140 S HA 0.531 4.998 4.470 -0.005 0.000 0.260 140 S C 0.488 175.215 174.600 0.212 0.000 1.336 140 S CA 0.336 58.643 58.200 0.179 0.000 0.993 140 S CB 0.836 64.095 63.200 0.098 0.000 0.923 140 S HN 0.836 nan 8.310 nan 0.000 0.567 141 R N 1.053 121.595 120.500 0.070 0.000 2.204 141 R HA 0.350 4.687 4.340 -0.005 0.000 0.341 141 R C 0.537 176.792 176.300 -0.075 0.000 1.035 141 R CA -0.322 55.705 56.100 -0.122 0.000 0.887 141 R CB 0.288 30.471 30.300 -0.195 0.000 1.114 141 R HN 0.599 nan 8.270 nan 0.000 0.473 142 L N 1.568 122.751 121.223 -0.066 0.000 2.072 142 L HA 0.033 4.370 4.340 -0.005 0.000 0.205 142 L C 0.778 177.614 176.870 -0.056 0.000 1.079 142 L CA 1.083 55.897 54.840 -0.042 0.000 0.752 142 L CB 0.090 42.124 42.059 -0.041 0.000 0.906 142 L HN 0.688 nan 8.230 nan 0.000 0.436 143 A N -1.813 120.961 122.820 -0.076 0.000 2.604 143 A HA 0.592 4.909 4.320 -0.005 0.000 0.295 143 A C -1.168 176.372 177.584 -0.073 0.000 1.067 143 A CA -0.523 51.479 52.037 -0.058 0.000 0.683 143 A CB 1.113 20.091 19.000 -0.036 0.000 1.281 143 A HN 0.247 nan 8.150 nan 0.000 0.407 144 c N -0.858 117.707 118.600 -0.058 0.000 3.320 144 c HA 1.066 5.633 4.570 -0.005 0.000 0.335 144 c C 0.085 174.156 174.090 -0.031 0.000 1.430 144 c CA -0.131 56.159 56.329 -0.065 0.000 1.271 144 c CB 1.221 43.665 42.510 -0.111 0.000 1.609 144 c HN 2.495 nan 8.230 nan 0.000 0.457 145 G N -0.170 108.615 108.800 -0.025 0.000 2.667 145 G HA2 0.598 4.555 3.960 -0.005 0.000 0.294 145 G HA3 0.598 4.555 3.960 -0.005 0.000 0.294 145 G C -1.570 173.319 174.900 -0.018 0.000 1.467 145 G CA -0.446 44.647 45.100 -0.011 0.000 0.852 145 G HN 1.303 nan 8.290 nan 0.000 0.521 146 V N 1.555 121.457 119.914 -0.021 0.000 2.614 146 V HA 0.284 4.401 4.120 -0.005 0.000 0.291 146 V C 0.594 176.660 176.094 -0.047 0.000 1.049 146 V CA -0.217 62.061 62.300 -0.036 0.000 1.038 146 V CB 1.158 32.963 31.823 -0.030 0.000 0.980 146 V HN 0.533 nan 8.190 nan 0.000 0.481 147 I N 4.342 124.854 120.570 -0.096 0.000 2.337 147 I HA 0.472 4.639 4.170 -0.005 0.000 0.291 147 I C 0.933 176.975 176.117 -0.125 0.000 1.046 147 I CA 0.357 61.569 61.300 -0.148 0.000 1.324 147 I CB 0.766 38.568 38.000 -0.329 0.000 1.409 147 I HN 0.739 nan 8.210 nan 0.000 0.494 148 G N 6.441 115.197 108.800 -0.074 0.000 2.454 148 G HA2 0.670 4.626 3.960 -0.005 0.000 0.329 148 G HA3 0.670 4.626 3.960 -0.005 0.000 0.329 148 G C -0.370 174.507 174.900 -0.037 0.000 1.177 148 G CA -0.829 44.241 45.100 -0.050 0.000 0.951 148 G HN 0.477 nan 8.290 nan 0.000 0.485 149 I N 1.005 121.559 120.570 -0.027 0.000 2.648 149 I HA 0.338 4.505 4.170 -0.005 0.000 0.284 149 I C 0.881 177.007 176.117 0.015 0.000 1.153 149 I CA 0.271 61.566 61.300 -0.008 0.000 1.426 149 I CB 1.015 39.010 38.000 -0.008 0.000 1.381 149 I HN 0.538 nan 8.210 nan 0.000 0.571 150 A N 5.828 128.671 122.820 0.037 0.000 2.437 150 A HA 0.720 5.037 4.320 -0.005 0.000 0.292 150 A C -0.261 177.358 177.584 0.058 0.000 1.173 150 A CA -0.665 51.404 52.037 0.054 0.000 0.785 150 A CB 1.247 20.298 19.000 0.085 0.000 1.351 150 A HN 0.569 nan 8.150 nan 0.000 0.431 151 K N 0.000 120.438 120.400 0.064 0.000 2.780 151 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 151 K CA 0.000 56.326 56.287 0.065 0.000 0.838 151 K CB 0.000 32.555 32.500 0.092 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543