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 2z7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN 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 19.002 19.000 0.003 0.000 0.831 2 T N -1.558 113.015 114.554 0.032 0.000 3.040 2 T HA 0.377 4.866 4.350 0.231 0.000 0.250 2 T C 0.404 175.144 174.700 0.066 0.000 1.058 2 T CA 0.542 62.668 62.100 0.044 0.000 0.988 2 T CB -0.239 68.651 68.868 0.037 0.000 0.993 2 T HN 0.581 nan 8.240 nan 0.000 0.519 3 K N 0.590 121.031 120.400 0.069 0.000 2.464 3 K HA 0.791 5.250 4.320 0.231 0.000 0.253 3 K C -1.352 175.312 176.600 0.107 0.000 0.933 3 K CA -0.833 55.518 56.287 0.106 0.000 0.801 3 K CB 2.622 35.179 32.500 0.096 0.000 1.271 3 K HN 0.211 nan 8.250 nan 0.000 0.430 4 A N 1.330 124.259 122.820 0.181 0.000 2.569 4 A HA 0.865 5.324 4.320 0.231 0.000 0.290 4 A C -1.672 176.100 177.584 0.314 0.000 1.136 4 A CA -0.749 51.377 52.037 0.148 0.000 0.710 4 A CB 2.079 21.051 19.000 -0.046 0.000 1.303 4 A HN 0.410 nan 8.150 nan 0.000 0.413 5 V N -0.853 119.192 119.914 0.218 0.000 3.120 5 V HA 0.686 4.944 4.120 0.231 0.000 0.303 5 V C -1.547 174.630 176.094 0.138 0.000 1.238 5 V CA -0.288 62.116 62.300 0.174 0.000 1.008 5 V CB 1.782 33.630 31.823 0.042 0.000 1.064 5 V HN 1.730 nan 8.190 nan 0.000 0.434 6 C N 5.093 124.458 119.300 0.109 0.000 2.608 6 C HA 0.778 5.377 4.460 0.231 0.000 0.325 6 C C -0.942 174.050 174.990 0.004 0.000 1.147 6 C CA -0.302 58.768 59.018 0.087 0.000 1.359 6 C CB 0.983 28.850 27.740 0.213 0.000 1.912 6 C HN 0.829 nan 8.230 nan 0.000 0.466 7 V N 7.484 127.394 119.914 -0.007 0.000 2.328 7 V HA 0.368 4.627 4.120 0.231 0.000 0.278 7 V C 0.043 176.130 176.094 -0.011 0.000 1.021 7 V CA -0.235 62.054 62.300 -0.020 0.000 0.838 7 V CB 1.234 33.045 31.823 -0.019 0.000 0.999 7 V HN 0.737 nan 8.190 nan 0.000 0.447 8 L N 5.921 127.138 121.223 -0.009 0.000 2.290 8 L HA 0.585 5.064 4.340 0.231 0.000 0.284 8 L C -0.003 176.855 176.870 -0.020 0.000 1.078 8 L CA -0.231 54.602 54.840 -0.011 0.000 0.815 8 L CB 0.904 42.965 42.059 0.003 0.000 1.162 8 L HN 0.686 nan 8.230 nan 0.000 0.435 9 K N 2.375 122.760 120.400 -0.024 0.000 2.502 9 K HA 0.899 5.358 4.320 0.231 0.000 0.257 9 K C -0.826 175.759 176.600 -0.025 0.000 0.938 9 K CA -0.484 55.790 56.287 -0.022 0.000 0.819 9 K CB 2.273 34.762 32.500 -0.017 0.000 1.333 9 K HN 0.513 nan 8.250 nan 0.000 0.434 10 G N 0.454 109.241 108.800 -0.021 0.000 2.870 10 G HA2 0.266 4.364 3.960 0.231 0.000 0.299 10 G HA3 0.266 4.364 3.960 0.231 0.000 0.299 10 G C -0.789 174.105 174.900 -0.011 0.000 1.324 10 G CA -0.608 44.481 45.100 -0.019 0.000 0.808 10 G HN 0.563 nan 8.290 nan 0.000 0.535 11 D N -0.349 120.048 120.400 -0.005 0.000 2.289 11 D HA 0.099 4.877 4.640 0.231 0.000 0.207 11 D C 1.682 177.982 176.300 -0.000 0.000 0.966 11 D CA 1.024 55.023 54.000 -0.001 0.000 0.868 11 D CB 0.364 41.166 40.800 0.004 0.000 0.943 11 D HN 0.382 nan 8.370 nan 0.000 0.514 12 G N 1.260 110.060 108.800 -0.001 0.000 2.714 12 G HA2 0.197 4.296 3.960 0.231 0.000 0.197 12 G HA3 0.197 4.296 3.960 0.231 0.000 0.197 12 G C -1.392 173.504 174.900 -0.006 0.000 1.449 12 G CA -0.286 44.814 45.100 -0.000 0.000 1.065 12 G HN -0.016 nan 8.290 nan 0.000 0.575 13 P HA 0.143 nan 4.420 nan 0.000 0.251 13 P C 0.073 177.358 177.300 -0.025 0.000 1.223 13 P CA 0.073 63.165 63.100 -0.014 0.000 0.796 13 P CB 0.306 32.000 31.700 -0.011 0.000 1.068 14 V N 2.908 122.803 119.914 -0.032 0.000 2.530 14 V HA 0.184 4.443 4.120 0.231 0.000 0.282 14 V C 0.529 176.598 176.094 -0.041 0.000 1.048 14 V CA 0.126 62.397 62.300 -0.049 0.000 0.997 14 V CB 0.405 32.190 31.823 -0.065 0.000 0.987 14 V HN 0.294 nan 8.190 nan 0.000 0.477 15 Q N 3.512 123.286 119.800 -0.044 0.000 2.534 15 Q HA 0.866 5.345 4.340 0.231 0.000 0.290 15 Q C -0.525 175.452 176.000 -0.038 0.000 0.991 15 Q CA -0.957 54.825 55.803 -0.034 0.000 0.783 15 Q CB 2.782 31.505 28.738 -0.026 0.000 1.470 15 Q HN 0.885 nan 8.270 nan 0.000 0.406 16 G N 0.067 108.850 108.800 -0.029 0.000 2.387 16 G HA2 0.481 4.580 3.960 0.231 0.000 0.294 16 G HA3 0.481 4.580 3.960 0.231 0.000 0.294 16 G C -1.608 173.272 174.900 -0.033 0.000 1.509 16 G CA -0.541 44.539 45.100 -0.033 0.000 0.806 16 G HN 0.474 nan 8.290 nan 0.000 0.546 17 T N 1.493 116.018 114.554 -0.049 0.000 2.809 17 T HA 0.600 5.088 4.350 0.231 0.000 0.284 17 T C -0.275 174.327 174.700 -0.163 0.000 0.992 17 T CA -0.422 61.614 62.100 -0.106 0.000 0.957 17 T CB 1.058 69.876 68.868 -0.085 0.000 0.942 17 T HN 0.407 nan 8.240 nan 0.000 0.439 18 I N 3.407 123.847 120.570 -0.216 0.000 2.433 18 I HA 0.417 4.726 4.170 0.231 0.000 0.292 18 I C -0.142 175.702 176.117 -0.454 0.000 1.001 18 I CA -0.796 60.353 61.300 -0.251 0.000 1.119 18 I CB 1.540 39.473 38.000 -0.111 0.000 1.289 18 I HN 0.690 nan 8.210 nan 0.000 0.438 19 H N 5.370 124.283 119.070 -0.261 0.000 2.492 19 H HA 0.647 5.338 4.556 0.225 0.000 0.345 19 H C -1.187 173.927 175.328 -0.356 0.000 1.136 19 H CA -0.241 55.714 56.048 -0.155 0.000 1.202 19 H CB 1.791 31.520 29.762 -0.055 0.000 1.524 19 H HN 0.301 nan 8.280 nan 0.000 0.506 20 F N 0.507 120.547 119.950 0.151 0.000 2.540 20 F HA 0.365 5.019 4.527 0.211 0.000 0.317 20 F C -0.089 175.763 175.800 0.086 0.000 1.104 20 F CA -0.698 57.362 58.000 0.100 0.000 0.913 20 F CB 2.078 41.115 39.000 0.062 0.000 1.170 20 F HN 0.455 nan 8.300 nan 0.000 0.450 21 E N 1.764 122.105 120.200 0.235 0.000 2.278 21 E HA 0.689 5.178 4.350 0.231 0.000 0.272 21 E C -1.430 175.244 176.600 0.124 0.000 0.890 21 E CA -0.904 55.585 56.400 0.148 0.000 0.770 21 E CB 1.843 31.599 29.700 0.094 0.000 1.212 21 E HN 0.764 nan 8.360 nan 0.000 0.415 22 A N 4.501 127.381 122.820 0.099 0.000 2.409 22 A HA 0.369 4.828 4.320 0.231 0.000 0.262 22 A C -0.351 177.270 177.584 0.062 0.000 1.113 22 A CA 0.011 52.096 52.037 0.080 0.000 0.790 22 A CB 0.405 19.442 19.000 0.063 0.000 1.046 22 A HN 0.509 nan 8.150 nan 0.000 0.496 23 K N 2.848 123.283 120.400 0.058 0.000 2.652 23 K HA 0.499 4.958 4.320 0.231 0.000 0.249 23 K C 0.573 177.197 176.600 0.041 0.000 0.986 23 K CA 0.287 56.601 56.287 0.044 0.000 0.867 23 K CB 0.807 33.332 32.500 0.042 0.000 1.201 23 K HN 1.828 nan 8.250 nan 0.000 0.450 24 G N 3.634 112.455 108.800 0.034 0.000 2.583 24 G HA2 -0.354 3.745 3.960 0.231 0.000 0.292 24 G HA3 -0.354 3.745 3.960 0.231 0.000 0.292 24 G C 0.006 174.928 174.900 0.037 0.000 1.203 24 G CA 0.628 45.747 45.100 0.031 0.000 0.987 24 G HN 0.845 nan 8.290 nan 0.000 0.554 25 D N 1.223 121.645 120.400 0.037 0.000 2.491 25 D HA 0.355 5.134 4.640 0.231 0.000 0.228 25 D C 1.022 177.353 176.300 0.051 0.000 1.183 25 D CA 1.043 55.068 54.000 0.042 0.000 0.827 25 D CB -0.469 40.353 40.800 0.037 0.000 0.989 25 D HN 0.981 nan 8.370 nan 0.000 0.494 26 T N -3.289 111.298 114.554 0.055 0.000 2.907 26 T HA 0.667 5.155 4.350 0.231 0.000 0.290 26 T C -0.598 174.151 174.700 0.083 0.000 1.066 26 T CA -0.819 61.320 62.100 0.066 0.000 1.012 26 T CB 2.045 70.948 68.868 0.058 0.000 1.184 26 T HN -0.141 nan 8.240 nan 0.000 0.522 27 V N 1.675 121.652 119.914 0.105 0.000 2.483 27 V HA 0.459 4.718 4.120 0.231 0.000 0.297 27 V C -0.337 175.839 176.094 0.137 0.000 1.027 27 V CA -0.864 61.521 62.300 0.141 0.000 0.855 27 V CB 1.768 33.708 31.823 0.195 0.000 0.995 27 V HN 0.902 nan 8.190 nan 0.000 0.424 28 V N 6.098 126.081 119.914 0.115 0.000 2.408 28 V HA 0.330 4.588 4.120 0.231 0.000 0.267 28 V C 0.059 176.186 176.094 0.055 0.000 1.047 28 V CA -0.324 62.021 62.300 0.076 0.000 0.937 28 V CB 1.483 33.337 31.823 0.051 0.000 0.999 28 V HN 0.617 nan 8.190 nan 0.000 0.472 29 V N 5.267 125.190 119.914 0.014 0.000 2.398 29 V HA 0.733 4.991 4.120 0.231 0.000 0.286 29 V C 0.353 176.391 176.094 -0.095 0.000 1.026 29 V CA -0.221 62.008 62.300 -0.118 0.000 0.868 29 V CB 1.538 33.317 31.823 -0.073 0.000 0.982 29 V HN 1.043 nan 8.190 nan 0.000 0.443 30 T N 0.899 115.381 114.554 -0.120 0.000 2.812 30 T HA 0.983 5.472 4.350 0.231 0.000 0.294 30 T C -0.027 174.661 174.700 -0.020 0.000 1.159 30 T CA -0.104 61.963 62.100 -0.055 0.000 1.008 30 T CB 2.082 70.939 68.868 -0.020 0.000 1.289 30 T HN 1.766 nan 8.240 nan 0.000 0.514 31 G N 0.280 109.083 108.800 0.005 0.000 2.280 31 G HA2 0.457 4.556 3.960 0.231 0.000 0.277 31 G HA3 0.457 4.556 3.960 0.231 0.000 0.277 31 G C -0.604 174.271 174.900 -0.041 0.000 1.288 31 G CA 0.237 45.359 45.100 0.037 0.000 1.075 31 G HN 2.266 nan 8.290 nan 0.000 0.480 32 S N -1.442 114.227 115.700 -0.051 0.000 2.565 32 S HA 0.793 5.402 4.470 0.231 0.000 0.269 32 S C -1.213 173.336 174.600 -0.084 0.000 1.153 32 S CA -0.611 57.542 58.200 -0.079 0.000 0.835 32 S CB 1.871 65.040 63.200 -0.051 0.000 1.122 32 S HN 1.329 nan 8.310 nan 0.000 0.462 33 I N 2.026 122.532 120.570 -0.107 0.000 2.499 33 I HA 0.543 4.852 4.170 0.231 0.000 0.288 33 I C -0.233 175.825 176.117 -0.097 0.000 1.048 33 I CA -0.526 60.713 61.300 -0.102 0.000 1.062 33 I CB 2.570 40.486 38.000 -0.140 0.000 1.238 33 I HN 0.940 nan 8.210 nan 0.000 0.426 34 T N 0.665 115.173 114.554 -0.076 0.000 2.912 34 T HA 0.722 5.211 4.350 0.231 0.000 0.288 34 T C 0.623 175.283 174.700 -0.068 0.000 1.030 34 T CA -0.069 61.991 62.100 -0.066 0.000 1.020 34 T CB 1.882 70.724 68.868 -0.044 0.000 1.056 34 T HN 1.108 nan 8.240 nan 0.000 0.480 35 G N 1.002 109.765 108.800 -0.061 0.000 2.144 35 G HA2 -0.156 3.943 3.960 0.231 0.000 0.218 35 G HA3 -0.156 3.943 3.960 0.231 0.000 0.218 35 G C -0.162 174.696 174.900 -0.070 0.000 0.988 35 G CA -0.140 44.929 45.100 -0.052 0.000 0.659 35 G HN 0.867 nan 8.290 nan 0.000 0.522 36 L N 1.775 122.930 121.223 -0.113 0.000 2.399 36 L HA 0.569 5.048 4.340 0.231 0.000 0.266 36 L C 1.483 178.339 176.870 -0.024 0.000 1.114 36 L CA -0.249 54.483 54.840 -0.181 0.000 0.804 36 L CB 1.058 42.876 42.059 -0.403 0.000 1.146 36 L HN 0.342 nan 8.230 nan 0.000 0.451 37 T N -1.566 113.052 114.554 0.108 0.000 2.913 37 T HA 0.122 4.611 4.350 0.231 0.000 0.297 37 T C 0.018 174.848 174.700 0.217 0.000 1.029 37 T CA -0.794 61.404 62.100 0.162 0.000 1.104 37 T CB 1.059 70.036 68.868 0.183 0.000 0.964 37 T HN 0.623 nan 8.240 nan 0.000 0.532 38 E N 0.981 121.247 120.200 0.111 0.000 2.481 38 E HA 0.383 4.872 4.350 0.231 0.000 0.263 38 E C 0.825 177.476 176.600 0.086 0.000 0.992 38 E CA 0.933 57.385 56.400 0.086 0.000 0.938 38 E CB -0.390 29.336 29.700 0.043 0.000 0.933 38 E HN 1.142 nan 8.360 nan 0.000 0.453 39 G N 3.593 112.438 108.800 0.075 0.000 2.409 39 G HA2 -0.157 3.941 3.960 0.231 0.000 0.421 39 G HA3 -0.157 3.941 3.960 0.231 0.000 0.421 39 G C -1.293 173.627 174.900 0.034 0.000 1.259 39 G CA -0.402 44.711 45.100 0.022 0.000 1.011 39 G HN 0.610 nan 8.290 nan 0.000 0.497 40 D N 0.544 120.909 120.400 -0.057 0.000 2.283 40 D HA 0.673 5.452 4.640 0.231 0.000 0.248 40 D C -0.045 176.118 176.300 -0.228 0.000 1.072 40 D CA 0.436 54.413 54.000 -0.038 0.000 0.929 40 D CB 0.938 41.727 40.800 -0.018 0.000 1.182 40 D HN 0.506 nan 8.370 nan 0.000 0.433 41 H N -1.002 118.088 119.070 0.033 0.000 2.877 41 H HA 0.492 5.184 4.556 0.226 0.000 0.347 41 H C 0.401 175.786 175.328 0.094 0.000 1.042 41 H CA -0.817 55.273 56.048 0.070 0.000 1.276 41 H CB 1.612 31.404 29.762 0.051 0.000 1.681 41 H HN 0.407 nan 8.280 nan 0.000 0.521 42 G N 1.463 110.404 108.800 0.236 0.000 2.391 42 G HA2 0.194 4.293 3.960 0.231 0.000 0.234 42 G HA3 0.194 4.293 3.960 0.231 0.000 0.234 42 G C -0.932 174.021 174.900 0.087 0.000 1.284 42 G CA 0.166 45.346 45.100 0.134 0.000 0.873 42 G HN 0.435 nan 8.290 nan 0.000 0.549 43 F N 2.589 122.271 119.950 -0.448 0.000 2.716 43 F HA 0.470 5.032 4.527 0.058 0.000 0.354 43 F C -0.288 175.295 175.800 -0.361 0.000 1.168 43 F CA -0.998 56.831 58.000 -0.285 0.000 1.045 43 F CB 0.951 39.892 39.000 -0.098 0.000 1.311 43 F HN 0.614 nan 8.300 nan 0.000 0.477 44 H N 2.419 121.444 119.070 -0.074 0.000 2.865 44 H HA 0.714 5.406 4.556 0.226 0.000 0.372 44 H C -1.197 174.052 175.328 -0.132 0.000 1.173 44 H CA -1.444 54.525 56.048 -0.132 0.000 1.147 44 H CB 2.172 31.771 29.762 -0.271 0.000 1.805 44 H HN 0.175 nan 8.280 nan 0.000 0.553 45 V N 2.380 122.343 119.914 0.082 0.000 2.370 45 V HA 0.133 4.392 4.120 0.231 0.000 0.279 45 V C 0.031 176.245 176.094 0.200 0.000 1.029 45 V CA -0.449 61.895 62.300 0.074 0.000 0.870 45 V CB 0.307 32.166 31.823 0.060 0.000 0.984 45 V HN 0.730 nan 8.190 nan 0.000 0.451 46 H N 2.748 121.794 119.070 -0.040 0.000 2.488 46 H HA 0.201 4.891 4.556 0.223 0.000 0.347 46 H C 0.721 175.983 175.328 -0.110 0.000 1.174 46 H CA -0.502 55.547 56.048 0.002 0.000 1.307 46 H CB 2.066 31.854 29.762 0.044 0.000 1.517 46 H HN 0.652 nan 8.280 nan 0.000 0.554 47 Q N 1.583 121.324 119.800 -0.099 0.000 2.077 47 Q HA -0.127 4.352 4.340 0.231 0.000 0.206 47 Q C -0.446 175.187 176.000 -0.613 0.000 0.989 47 Q CA 1.564 57.100 55.803 -0.445 0.000 0.853 47 Q CB 0.211 28.489 28.738 -0.767 0.000 0.907 47 Q HN 0.338 nan 8.270 nan 0.000 0.418 48 F N -1.303 118.661 119.950 0.023 0.000 2.450 48 F HA 0.439 5.109 4.527 0.238 0.000 0.332 48 F C 0.853 176.638 175.800 -0.026 0.000 1.093 48 F CA -0.918 57.075 58.000 -0.011 0.000 1.003 48 F CB 1.482 40.489 39.000 0.013 0.000 1.151 48 F HN -0.095 nan 8.300 nan 0.000 0.474 49 G N 1.129 110.017 108.800 0.146 0.000 3.741 49 G HA2 0.117 4.216 3.960 0.231 0.000 0.263 49 G HA3 0.117 4.216 3.960 0.231 0.000 0.263 49 G C -0.873 174.063 174.900 0.059 0.000 1.175 49 G CA -0.162 44.969 45.100 0.050 0.000 1.642 49 G HN 0.495 nan 8.290 nan 0.000 0.644 50 D N 0.453 120.909 120.400 0.093 0.000 2.414 50 D HA 0.134 4.913 4.640 0.231 0.000 0.232 50 D C 0.086 176.409 176.300 0.038 0.000 1.070 50 D CA -0.645 53.386 54.000 0.052 0.000 0.839 50 D CB 1.202 42.029 40.800 0.045 0.000 1.079 50 D HN 0.122 nan 8.370 nan 0.000 0.521 51 N N 1.875 120.584 118.700 0.015 0.000 2.273 51 N HA -0.025 4.854 4.740 0.231 0.000 0.231 51 N C 1.238 176.750 175.510 0.004 0.000 1.134 51 N CA 0.149 53.203 53.050 0.007 0.000 0.856 51 N CB 0.347 38.832 38.487 -0.003 0.000 1.068 51 N HN 0.345 nan 8.380 nan 0.000 0.510 52 T N -2.566 111.989 114.554 0.003 0.000 2.962 52 T HA -0.071 4.418 4.350 0.231 0.000 0.270 52 T C 0.738 175.439 174.700 0.002 0.000 1.088 52 T CA 1.064 63.163 62.100 -0.002 0.000 1.127 52 T CB -0.016 68.847 68.868 -0.009 0.000 0.883 52 T HN 0.155 nan 8.240 nan 0.000 0.493 53 Q N 1.150 120.956 119.800 0.009 0.000 2.506 53 Q HA 0.444 4.922 4.340 0.231 0.000 0.380 53 Q C 0.909 176.919 176.000 0.017 0.000 0.867 53 Q CA -0.032 55.778 55.803 0.013 0.000 1.093 53 Q CB 0.946 29.695 28.738 0.018 0.000 1.388 53 Q HN 0.630 nan 8.270 nan 0.000 0.400 54 G N 0.480 109.286 108.800 0.010 0.000 2.552 54 G HA2 -0.351 3.747 3.960 0.231 0.000 0.265 54 G HA3 -0.351 3.747 3.960 0.231 0.000 0.265 54 G C 0.685 175.588 174.900 0.004 0.000 1.234 54 G CA 0.045 45.148 45.100 0.005 0.000 0.944 54 G HN 0.492 nan 8.290 nan 0.000 0.568 55 c N 0.531 119.129 118.600 -0.003 0.000 2.562 55 c HA 0.281 4.990 4.570 0.231 0.000 0.266 55 c C 2.959 177.066 174.090 0.029 0.000 1.382 55 c CA 1.374 57.691 56.329 -0.021 0.000 1.742 55 c CB -1.396 41.071 42.510 -0.071 0.000 1.812 55 c HN 0.803 nan 8.230 nan 0.000 0.559 56 T N 1.736 116.323 114.554 0.054 0.000 2.821 56 T HA -0.125 4.364 4.350 0.231 0.000 0.267 56 T C 1.917 176.684 174.700 0.112 0.000 1.046 56 T CA 1.971 64.126 62.100 0.091 0.000 1.139 56 T CB -0.296 68.614 68.868 0.071 0.000 0.871 56 T HN 0.739 nan 8.240 nan 0.000 0.454 57 S N 1.530 117.282 115.700 0.086 0.000 2.595 57 S HA 0.214 4.823 4.470 0.231 0.000 0.235 57 S C 2.076 176.774 174.600 0.164 0.000 0.974 57 S CA 0.443 58.700 58.200 0.095 0.000 0.942 57 S CB -0.391 62.838 63.200 0.047 0.000 0.766 57 S HN 0.490 nan 8.310 nan 0.000 0.536 58 A N 1.402 124.332 122.820 0.184 0.000 2.119 58 A HA 0.504 4.963 4.320 0.231 0.000 0.217 58 A C 1.583 179.382 177.584 0.359 0.000 1.153 58 A CA 0.660 52.843 52.037 0.242 0.000 0.692 58 A CB -1.148 17.939 19.000 0.144 0.000 0.799 58 A HN 1.365 nan 8.150 nan 0.000 0.458 59 G N -0.746 108.264 108.800 0.349 0.000 2.632 59 G HA2 -0.154 3.945 3.960 0.231 0.000 0.224 59 G HA3 -0.154 3.945 3.960 0.231 0.000 0.224 59 G C -2.539 172.461 174.900 0.167 0.000 1.341 59 G CA -0.250 45.036 45.100 0.310 0.000 0.880 59 G HN 0.501 nan 8.290 nan 0.000 0.566 60 P HA 0.237 nan 4.420 nan 0.000 0.275 60 P C -0.180 176.991 177.300 -0.215 0.000 1.266 60 P CA -0.284 62.735 63.100 -0.135 0.000 0.793 60 P CB 0.303 31.923 31.700 -0.133 0.000 1.074 61 H N -0.672 118.129 119.070 -0.448 0.000 2.848 61 H HA 0.030 4.734 4.556 0.247 0.000 0.341 61 H C 0.083 175.275 175.328 -0.228 0.000 1.060 61 H CA -0.624 55.201 56.048 -0.372 0.000 1.444 61 H CB 0.053 29.666 29.762 -0.248 0.000 1.446 61 H HN 0.295 nan 8.280 nan 0.000 0.583 62 F N 3.750 123.620 119.950 -0.133 0.000 2.546 62 F HA -0.071 4.585 4.527 0.215 0.000 0.388 62 F C 0.260 175.971 175.800 -0.149 0.000 1.051 62 F CA -0.292 57.616 58.000 -0.153 0.000 1.130 62 F CB -0.305 38.638 39.000 -0.094 0.000 1.044 62 F HN 0.478 nan 8.300 nan 0.000 0.553 63 N N 7.963 126.413 118.700 -0.416 0.000 2.703 63 N HA 0.310 5.189 4.740 0.231 0.000 0.283 63 N C -2.011 173.216 175.510 -0.472 0.000 1.851 63 N CA -1.492 51.282 53.050 -0.461 0.000 0.826 63 N CB 0.523 38.723 38.487 -0.478 0.000 1.239 63 N HN 0.270 nan 8.380 nan 0.000 0.495 64 P HA -0.074 nan 4.420 nan 0.000 0.225 64 P C 0.679 177.666 177.300 -0.522 0.000 1.148 64 P CA 0.787 63.518 63.100 -0.616 0.000 0.779 64 P CB 0.531 31.625 31.700 -1.011 0.000 0.780 65 L N -0.866 120.076 121.223 -0.468 0.000 2.628 65 L HA 0.158 4.636 4.340 0.231 0.000 0.229 65 L C 0.344 177.111 176.870 -0.173 0.000 1.137 65 L CA -0.117 54.539 54.840 -0.305 0.000 0.909 65 L CB -0.567 41.325 42.059 -0.279 0.000 1.137 65 L HN -0.169 nan 8.230 nan 0.000 0.470 66 S N 0.976 116.581 115.700 -0.157 0.000 3.572 66 S HA -0.168 4.440 4.470 0.231 0.000 0.394 66 S C 0.103 174.681 174.600 -0.038 0.000 0.923 66 S CA 0.943 59.091 58.200 -0.085 0.000 1.291 66 S CB -1.162 61.996 63.200 -0.070 0.000 0.914 66 S HN 0.479 nan 8.310 nan 0.000 0.545 67 K N 0.320 120.727 120.400 0.011 0.000 2.313 67 K HA 0.520 4.978 4.320 0.231 0.000 0.235 67 K C 0.118 176.770 176.600 0.087 0.000 1.035 67 K CA -1.160 55.138 56.287 0.017 0.000 0.868 67 K CB 1.289 33.771 32.500 -0.030 0.000 1.232 67 K HN 0.093 nan 8.250 nan 0.000 0.459 68 K N 0.688 121.069 120.400 -0.032 0.000 2.090 68 K HA 0.122 4.580 4.320 0.231 0.000 0.250 68 K C -0.245 176.070 176.600 -0.475 0.000 1.004 68 K CA -0.534 55.700 56.287 -0.089 0.000 0.919 68 K CB 0.430 32.891 32.500 -0.065 0.000 1.045 68 K HN 0.483 nan 8.250 nan 0.000 0.471 69 H N -0.651 118.018 119.070 -0.670 0.000 2.848 69 H HA 0.265 4.960 4.556 0.232 0.000 0.341 69 H C -0.008 175.107 175.328 -0.355 0.000 1.060 69 H CA 0.993 56.572 56.048 -0.782 0.000 1.444 69 H CB 0.525 30.062 29.762 -0.374 0.000 1.446 69 H HN 0.656 nan 8.280 nan 0.000 0.583 70 G N 1.939 110.205 108.800 -0.889 0.000 2.782 70 G HA2 0.505 4.604 3.960 0.231 0.000 0.304 70 G HA3 0.505 4.604 3.960 0.231 0.000 0.304 70 G C -0.481 174.128 174.900 -0.486 0.000 1.315 70 G CA -0.524 44.268 45.100 -0.513 0.000 0.791 70 G HN 0.899 nan 8.290 nan 0.000 0.519 71 G N -0.820 107.853 108.800 -0.212 0.000 2.488 71 G HA2 0.601 4.700 3.960 0.231 0.000 0.318 71 G HA3 0.601 4.700 3.960 0.231 0.000 0.318 71 G C -0.927 173.937 174.900 -0.060 0.000 1.188 71 G CA -0.914 44.129 45.100 -0.095 0.000 0.944 71 G HN 0.349 nan 8.290 nan 0.000 0.495 72 P HA -0.125 nan 4.420 nan 0.000 0.218 72 P C 1.055 178.358 177.300 0.005 0.000 1.148 72 P CA 1.315 64.428 63.100 0.022 0.000 0.822 72 P CB 0.308 32.044 31.700 0.061 0.000 0.784 73 K N -0.811 119.589 120.400 -0.001 0.000 2.365 73 K HA 0.024 4.483 4.320 0.231 0.000 0.197 73 K C 0.574 177.162 176.600 -0.019 0.000 1.042 73 K CA 0.259 56.543 56.287 -0.004 0.000 0.987 73 K CB -0.230 32.270 32.500 0.000 0.000 0.779 73 K HN 0.211 nan 8.250 nan 0.000 0.484 74 D N 1.232 121.610 120.400 -0.038 0.000 2.372 74 D HA -0.046 4.733 4.640 0.231 0.000 0.243 74 D C 0.778 177.047 176.300 -0.053 0.000 1.121 74 D CA 0.170 54.139 54.000 -0.051 0.000 0.898 74 D CB 1.360 42.112 40.800 -0.080 0.000 1.202 74 D HN 0.116 nan 8.370 nan 0.000 0.428 75 E N 0.712 120.884 120.200 -0.047 0.000 2.107 75 E HA -0.179 4.310 4.350 0.231 0.000 0.191 75 E C 0.106 176.668 176.600 -0.062 0.000 0.982 75 E CA 0.522 56.895 56.400 -0.045 0.000 0.809 75 E CB 0.290 29.969 29.700 -0.035 0.000 0.756 75 E HN 0.261 nan 8.360 nan 0.000 0.459 76 E N 1.145 121.301 120.200 -0.074 0.000 1.936 76 E HA 0.092 4.581 4.350 0.231 0.000 0.267 76 E C -1.020 175.492 176.600 -0.146 0.000 1.076 76 E CA -0.237 56.107 56.400 -0.093 0.000 0.870 76 E CB 0.026 29.677 29.700 -0.081 0.000 1.093 76 E HN 0.219 nan 8.360 nan 0.000 0.411 77 R N 1.661 122.069 120.500 -0.154 0.000 2.764 77 R HA 0.492 4.971 4.340 0.231 0.000 0.270 77 R C -0.801 175.410 176.300 -0.147 0.000 1.014 77 R CA -0.953 55.010 56.100 -0.228 0.000 0.904 77 R CB 0.810 31.009 30.300 -0.169 0.000 1.236 77 R HN 0.309 nan 8.270 nan 0.000 0.466 78 H N -0.323 118.688 119.070 -0.098 0.000 2.551 78 H HA 0.139 4.830 4.556 0.225 0.000 0.358 78 H C 1.030 176.297 175.328 -0.102 0.000 1.151 78 H CA -0.830 55.159 56.048 -0.098 0.000 1.374 78 H CB 1.862 31.618 29.762 -0.009 0.000 1.473 78 H HN 0.264 nan 8.280 nan 0.000 0.574 79 V N 2.299 122.178 119.914 -0.059 0.000 2.392 79 V HA -0.218 4.041 4.120 0.231 0.000 0.249 79 V C 2.270 178.414 176.094 0.084 0.000 1.059 79 V CA 2.344 64.603 62.300 -0.068 0.000 1.051 79 V CB -0.694 30.962 31.823 -0.278 0.000 0.658 79 V HN 1.074 nan 8.190 nan 0.000 0.455 80 G N -0.697 108.188 108.800 0.141 0.000 2.848 80 G HA2 -0.080 4.018 3.960 0.231 0.000 0.208 80 G HA3 -0.080 4.018 3.960 0.231 0.000 0.208 80 G C 0.223 175.219 174.900 0.159 0.000 1.152 80 G CA -0.064 45.147 45.100 0.185 0.000 0.789 80 G HN 0.453 nan 8.290 nan 0.000 0.531 81 D N 0.892 121.385 120.400 0.155 0.000 2.416 81 D HA 0.172 4.951 4.640 0.231 0.000 0.240 81 D C 1.076 177.486 176.300 0.184 0.000 1.250 81 D CA 0.033 54.137 54.000 0.174 0.000 0.967 81 D CB 1.078 41.867 40.800 -0.018 0.000 1.059 81 D HN 0.147 nan 8.370 nan 0.000 0.512 82 L N 1.242 122.622 121.223 0.262 0.000 2.700 82 L HA 0.231 4.710 4.340 0.231 0.000 0.234 82 L C 1.550 178.570 176.870 0.251 0.000 1.156 82 L CA -0.263 54.715 54.840 0.231 0.000 0.946 82 L CB -0.231 41.974 42.059 0.245 0.000 1.216 82 L HN 0.513 nan 8.230 nan 0.000 0.493 83 G N 1.005 109.957 108.800 0.254 0.000 2.514 83 G HA2 -0.252 3.847 3.960 0.231 0.000 0.265 83 G HA3 -0.252 3.847 3.960 0.231 0.000 0.265 83 G C -0.243 174.775 174.900 0.195 0.000 1.150 83 G CA -0.413 44.812 45.100 0.208 0.000 0.959 83 G HN 0.299 nan 8.290 nan 0.000 0.556 84 N N 0.023 118.804 118.700 0.134 0.000 2.240 84 N HA 0.598 5.477 4.740 0.231 0.000 0.302 84 N C -0.283 175.238 175.510 0.018 0.000 1.106 84 N CA 0.253 53.361 53.050 0.095 0.000 0.778 84 N CB 2.393 40.927 38.487 0.077 0.000 1.431 84 N HN 1.249 nan 8.380 nan 0.000 0.479 85 V N -1.146 118.748 119.914 -0.032 0.000 2.513 85 V HA 0.658 4.917 4.120 0.231 0.000 0.299 85 V C 0.088 176.168 176.094 -0.024 0.000 1.035 85 V CA -0.478 61.735 62.300 -0.145 0.000 0.889 85 V CB 1.430 33.022 31.823 -0.385 0.000 0.988 85 V HN 0.534 nan 8.190 nan 0.000 0.440 86 T N 4.194 118.728 114.554 -0.034 0.000 2.749 86 T HA 0.742 5.231 4.350 0.231 0.000 0.287 86 T C 0.192 174.895 174.700 0.006 0.000 0.970 86 T CA 0.108 62.216 62.100 0.013 0.000 0.980 86 T CB 1.223 70.091 68.868 -0.001 0.000 0.924 86 T HN 1.310 nan 8.240 nan 0.000 0.456 87 A N 3.571 126.424 122.820 0.055 0.000 2.301 87 A HA 0.639 5.097 4.320 0.231 0.000 0.312 87 A C 0.310 177.908 177.584 0.023 0.000 1.182 87 A CA -0.943 51.108 52.037 0.022 0.000 0.826 87 A CB 0.363 19.381 19.000 0.031 0.000 1.134 87 A HN 0.860 nan 8.150 nan 0.000 0.501 88 D N 1.276 121.676 120.400 0.001 0.000 2.447 88 D HA 0.103 4.882 4.640 0.231 0.000 0.265 88 D C 1.152 177.457 176.300 0.009 0.000 1.250 88 D CA -0.134 53.868 54.000 0.003 0.000 1.046 88 D CB 0.351 41.147 40.800 -0.007 0.000 1.095 88 D HN 0.554 nan 8.370 nan 0.000 0.555 89 K N -0.653 119.751 120.400 0.007 0.000 2.209 89 K HA -0.159 4.300 4.320 0.231 0.000 0.204 89 K C 0.671 177.274 176.600 0.005 0.000 1.048 89 K CA 1.076 57.368 56.287 0.008 0.000 0.940 89 K CB -0.443 32.060 32.500 0.005 0.000 0.729 89 K HN 0.124 nan 8.250 nan 0.000 0.451 90 N N 0.639 119.338 118.700 -0.001 0.000 2.521 90 N HA 0.048 4.927 4.740 0.231 0.000 0.188 90 N C 0.622 176.126 175.510 -0.010 0.000 1.146 90 N CA 0.971 54.018 53.050 -0.005 0.000 0.893 90 N CB 0.644 39.125 38.487 -0.009 0.000 0.975 90 N HN 0.562 nan 8.380 nan 0.000 0.451 91 G N -0.671 108.124 108.800 -0.008 0.000 2.160 91 G HA2 -0.255 3.844 3.960 0.231 0.000 0.251 91 G HA3 -0.255 3.844 3.960 0.231 0.000 0.251 91 G C -0.294 174.580 174.900 -0.043 0.000 1.008 91 G CA 0.365 45.454 45.100 -0.019 0.000 0.724 91 G HN 0.197 nan 8.290 nan 0.000 0.514 92 V N 0.162 120.053 119.914 -0.038 0.000 2.435 92 V HA 0.829 5.088 4.120 0.231 0.000 0.290 92 V C 0.475 176.534 176.094 -0.059 0.000 1.030 92 V CA -0.235 62.033 62.300 -0.052 0.000 0.881 92 V CB 1.792 33.591 31.823 -0.040 0.000 0.983 92 V HN 1.208 nan 8.190 nan 0.000 0.445 93 A N 5.966 128.735 122.820 -0.086 0.000 2.311 93 A HA 0.775 5.234 4.320 0.231 0.000 0.306 93 A C -0.692 176.823 177.584 -0.115 0.000 1.189 93 A CA -0.526 51.451 52.037 -0.100 0.000 0.791 93 A CB 0.541 19.461 19.000 -0.133 0.000 1.172 93 A HN 0.609 nan 8.150 nan 0.000 0.481 94 I N 3.666 124.179 120.570 -0.095 0.000 2.352 94 I HA 0.185 4.494 4.170 0.231 0.000 0.290 94 I C 0.113 176.155 176.117 -0.124 0.000 1.036 94 I CA -0.244 61.001 61.300 -0.092 0.000 1.336 94 I CB 0.861 38.824 38.000 -0.062 0.000 1.407 94 I HN 0.285 nan 8.210 nan 0.000 0.497 95 V N 6.470 126.291 119.914 -0.155 0.000 2.498 95 V HA 0.331 4.590 4.120 0.231 0.000 0.279 95 V C 0.213 176.236 176.094 -0.118 0.000 1.048 95 V CA -0.234 61.946 62.300 -0.200 0.000 0.967 95 V CB 1.451 33.096 31.823 -0.296 0.000 0.988 95 V HN 0.693 nan 8.190 nan 0.000 0.473 96 D N 4.895 125.238 120.400 -0.095 0.000 2.354 96 D HA 0.426 5.205 4.640 0.231 0.000 0.230 96 D C -1.318 174.969 176.300 -0.022 0.000 1.361 96 D CA -0.164 53.807 54.000 -0.049 0.000 0.992 96 D CB 1.282 42.059 40.800 -0.039 0.000 1.409 96 D HN 0.406 nan 8.370 nan 0.000 0.573 97 I N 1.793 122.365 120.570 0.003 0.000 2.686 97 I HA 0.394 4.703 4.170 0.231 0.000 0.295 97 I C -0.475 175.674 176.117 0.052 0.000 1.114 97 I CA -1.069 60.256 61.300 0.042 0.000 1.038 97 I CB 2.804 40.860 38.000 0.094 0.000 1.238 97 I HN -0.023 nan 8.210 nan 0.000 0.420 98 V N 3.683 123.630 119.914 0.055 0.000 2.376 98 V HA 0.323 4.582 4.120 0.231 0.000 0.287 98 V C -0.984 175.152 176.094 0.069 0.000 1.015 98 V CA -0.379 61.956 62.300 0.059 0.000 0.834 98 V CB 1.586 33.434 31.823 0.042 0.000 1.001 98 V HN 0.678 nan 8.190 nan 0.000 0.428 99 D N 6.108 126.562 120.400 0.089 0.000 2.256 99 D HA 0.561 5.340 4.640 0.231 0.000 0.246 99 D C -1.700 174.648 176.300 0.081 0.000 1.042 99 D CA -1.739 52.315 54.000 0.090 0.000 0.841 99 D CB 3.137 44.008 40.800 0.119 0.000 1.223 99 D HN 0.267 nan 8.370 nan 0.000 0.470 100 P HA 0.041 nan 4.420 nan 0.000 0.252 100 P C 0.845 178.178 177.300 0.055 0.000 1.218 100 P CA 0.015 63.147 63.100 0.054 0.000 0.807 100 P CB 0.784 32.506 31.700 0.038 0.000 1.072 101 L N 0.278 121.537 121.223 0.060 0.000 2.286 101 L HA 0.253 4.732 4.340 0.231 0.000 0.203 101 L C 1.467 178.390 176.870 0.089 0.000 1.068 101 L CA 0.305 55.178 54.840 0.055 0.000 0.811 101 L CB -0.600 41.475 42.059 0.027 0.000 0.989 101 L HN -0.158 nan 8.230 nan 0.000 0.467 102 I N -2.368 118.272 120.570 0.117 0.000 2.938 102 I HA 0.356 4.665 4.170 0.231 0.000 0.285 102 I C 0.396 176.594 176.117 0.134 0.000 1.182 102 I CA 0.040 61.432 61.300 0.154 0.000 1.388 102 I CB 0.727 38.826 38.000 0.165 0.000 1.390 102 I HN 0.019 nan 8.210 nan 0.000 0.600 103 S N 3.242 119.020 115.700 0.130 0.000 2.618 103 S HA 0.578 5.187 4.470 0.231 0.000 0.277 103 S C -0.084 174.541 174.600 0.042 0.000 1.138 103 S CA -0.895 57.361 58.200 0.093 0.000 0.844 103 S CB 1.714 64.977 63.200 0.105 0.000 1.127 103 S HN 0.714 nan 8.310 nan 0.000 0.474 104 L N 2.337 123.574 121.223 0.024 0.000 2.769 104 L HA 0.376 4.855 4.340 0.231 0.000 0.240 104 L C 0.229 177.089 176.870 -0.018 0.000 1.163 104 L CA -0.057 54.771 54.840 -0.020 0.000 0.962 104 L CB 0.141 42.198 42.059 -0.003 0.000 1.258 104 L HN 0.719 nan 8.230 nan 0.000 0.513 105 S N -1.584 114.116 115.700 0.001 0.000 2.615 105 S HA 0.804 5.413 4.470 0.231 0.000 0.269 105 S C -0.229 174.368 174.600 -0.006 0.000 1.161 105 S CA -0.156 58.039 58.200 -0.008 0.000 0.817 105 S CB 2.103 65.301 63.200 -0.004 0.000 1.131 105 S HN 0.315 nan 8.310 nan 0.000 0.467 106 G N 0.955 109.736 108.800 -0.031 0.000 2.756 106 G HA2 -0.110 3.989 3.960 0.231 0.000 0.678 106 G HA3 -0.110 3.989 3.960 0.231 0.000 0.678 106 G C 0.199 175.022 174.900 -0.129 0.000 1.349 106 G CA 0.234 45.296 45.100 -0.063 0.000 0.847 106 G HN 0.974 nan 8.290 nan 0.000 0.548 107 E N -0.807 119.231 120.200 -0.270 0.000 2.200 107 E HA -0.250 4.239 4.350 0.231 0.000 0.211 107 E C 0.728 176.980 176.600 -0.580 0.000 1.048 107 E CA 2.398 58.461 56.400 -0.562 0.000 0.851 107 E CB -0.148 28.940 29.700 -1.020 0.000 0.747 107 E HN 0.490 nan 8.360 nan 0.000 0.462 108 Y N -0.259 120.122 120.300 0.134 0.000 2.764 108 Y HA 0.285 4.972 4.550 0.228 0.000 0.350 108 Y C 0.201 176.263 175.900 0.270 0.000 0.982 108 Y CA -0.523 57.754 58.100 0.295 0.000 1.431 108 Y CB 0.478 39.047 38.460 0.181 0.000 1.326 108 Y HN -0.177 nan 8.280 nan 0.000 0.550 109 S N 1.151 116.943 115.700 0.154 0.000 2.603 109 S HA 0.269 4.878 4.470 0.231 0.000 0.268 109 S C 1.232 175.777 174.600 -0.093 0.000 1.317 109 S CA -0.505 57.717 58.200 0.036 0.000 1.012 109 S CB 0.473 63.652 63.200 -0.035 0.000 0.926 109 S HN 0.586 nan 8.310 nan 0.000 0.539 110 I N 1.508 121.986 120.570 -0.153 0.000 3.956 110 I HA 0.429 4.738 4.170 0.231 0.000 0.333 110 I C 0.068 175.989 176.117 -0.327 0.000 1.302 110 I CA -0.307 60.804 61.300 -0.315 0.000 1.122 110 I CB -0.040 37.805 38.000 -0.259 0.000 1.013 110 I HN 0.416 nan 8.210 nan 0.000 0.405 111 I N 3.558 123.977 120.570 -0.251 0.000 2.618 111 I HA 0.169 4.478 4.170 0.231 0.000 0.284 111 I C 1.454 177.463 176.117 -0.180 0.000 1.146 111 I CA 1.346 62.516 61.300 -0.216 0.000 1.425 111 I CB 0.574 38.486 38.000 -0.148 0.000 1.383 111 I HN 0.558 nan 8.210 nan 0.000 0.562 112 G N 5.072 113.778 108.800 -0.157 0.000 2.175 112 G HA2 -0.215 3.884 3.960 0.231 0.000 0.244 112 G HA3 -0.215 3.884 3.960 0.231 0.000 0.244 112 G C 0.405 175.232 174.900 -0.122 0.000 0.982 112 G CA -0.336 44.697 45.100 -0.112 0.000 0.641 112 G HN 0.590 nan 8.290 nan 0.000 0.527 113 R N -0.453 119.932 120.500 -0.192 0.000 2.867 113 R HA 0.719 5.197 4.340 0.231 0.000 0.227 113 R C -0.491 175.724 176.300 -0.141 0.000 1.372 113 R CA -0.284 55.695 56.100 -0.201 0.000 1.083 113 R CB 0.647 30.720 30.300 -0.378 0.000 1.596 113 R HN 0.115 nan 8.270 nan 0.000 0.522 114 T N 1.313 115.805 114.554 -0.103 0.000 2.797 114 T HA 0.329 4.818 4.350 0.231 0.000 0.279 114 T C -0.630 174.007 174.700 -0.106 0.000 0.991 114 T CA -0.587 61.464 62.100 -0.083 0.000 0.979 114 T CB 1.231 70.068 68.868 -0.051 0.000 0.943 114 T HN 0.102 nan 8.240 nan 0.000 0.444 115 M N 3.799 123.328 119.600 -0.119 0.000 2.188 115 M HA 0.534 5.153 4.480 0.231 0.000 0.357 115 M C -1.036 175.130 176.300 -0.222 0.000 1.204 115 M CA -1.231 53.970 55.300 -0.165 0.000 1.095 115 M CB 0.735 33.303 32.600 -0.054 0.000 1.604 115 M HN 0.340 nan 8.290 nan 0.000 0.464 116 V N 4.682 124.408 119.914 -0.314 0.000 2.638 116 V HA 0.595 4.854 4.120 0.231 0.000 0.306 116 V C -1.113 174.829 176.094 -0.252 0.000 1.052 116 V CA -0.994 61.090 62.300 -0.360 0.000 0.885 116 V CB 2.223 33.628 31.823 -0.696 0.000 0.999 116 V HN 0.594 nan 8.190 nan 0.000 0.424 117 V N 5.063 124.889 119.914 -0.147 0.000 2.417 117 V HA 0.572 4.831 4.120 0.231 0.000 0.291 117 V C -0.246 175.790 176.094 -0.096 0.000 1.024 117 V CA -0.254 62.060 62.300 0.023 0.000 0.861 117 V CB 1.293 33.177 31.823 0.102 0.000 0.985 117 V HN 0.899 nan 8.190 nan 0.000 0.436 118 H N 3.735 122.895 119.070 0.150 0.000 2.499 118 H HA 0.262 4.952 4.556 0.224 0.000 0.352 118 H C 0.809 176.290 175.328 0.256 0.000 1.237 118 H CA 0.316 56.470 56.048 0.177 0.000 1.343 118 H CB 1.693 31.570 29.762 0.191 0.000 1.578 118 H HN 0.848 nan 8.280 nan 0.000 0.577 119 E N 1.279 121.692 120.200 0.355 0.000 2.047 119 E HA -0.087 4.401 4.350 0.231 0.000 0.191 119 E C -0.378 176.325 176.600 0.172 0.000 0.987 119 E CA 1.016 57.580 56.400 0.274 0.000 0.799 119 E CB 0.337 30.144 29.700 0.178 0.000 0.752 119 E HN 0.446 nan 8.360 nan 0.000 0.449 120 K N 0.366 120.830 120.400 0.106 0.000 2.280 120 K HA 0.436 4.895 4.320 0.231 0.000 0.234 120 K C -2.596 173.984 176.600 -0.032 0.000 1.028 120 K CA -2.344 53.925 56.287 -0.029 0.000 0.882 120 K CB 1.411 33.910 32.500 -0.002 0.000 1.194 120 K HN -0.107 nan 8.250 nan 0.000 0.458 121 P HA -0.001 nan 4.420 nan 0.000 0.272 121 P C -1.179 176.154 177.300 0.055 0.000 1.240 121 P CA -0.104 62.986 63.100 -0.016 0.000 0.791 121 P CB 0.432 32.111 31.700 -0.036 0.000 0.978 122 D N 0.390 120.859 120.400 0.115 0.000 2.329 122 D HA 0.079 4.857 4.640 0.231 0.000 0.232 122 D C 0.138 176.533 176.300 0.158 0.000 1.088 122 D CA -0.371 53.746 54.000 0.195 0.000 0.835 122 D CB 0.289 41.307 40.800 0.364 0.000 1.078 122 D HN 0.272 nan 8.370 nan 0.000 0.495 123 D N 3.666 124.142 120.400 0.126 0.000 2.352 123 D HA -0.040 4.739 4.640 0.231 0.000 0.232 123 D C 0.931 177.301 176.300 0.117 0.000 1.055 123 D CA -0.072 53.984 54.000 0.093 0.000 0.891 123 D CB -0.526 40.305 40.800 0.052 0.000 0.897 123 D HN 0.535 nan 8.370 nan 0.000 0.529 124 L N -1.308 120.034 121.223 0.197 0.000 3.843 124 L HA -0.230 4.249 4.340 0.231 0.000 0.411 124 L C 1.248 178.163 176.870 0.075 0.000 1.205 124 L CA 0.201 55.110 54.840 0.116 0.000 0.945 124 L CB -2.390 39.695 42.059 0.045 0.000 1.929 124 L HN 0.448 nan 8.230 nan 0.000 0.934 125 G N 0.101 109.024 108.800 0.205 0.000 2.176 125 G HA2 -0.323 3.776 3.960 0.231 0.000 0.252 125 G HA3 -0.323 3.776 3.960 0.231 0.000 0.252 125 G C 0.561 175.487 174.900 0.043 0.000 1.024 125 G CA 0.591 45.767 45.100 0.126 0.000 0.755 125 G HN 0.620 nan 8.290 nan 0.000 0.507 126 R N -0.668 119.858 120.500 0.042 0.000 2.642 126 R HA 0.338 4.817 4.340 0.231 0.000 0.435 126 R C 2.008 178.318 176.300 0.017 0.000 1.046 126 R CA 0.267 56.379 56.100 0.020 0.000 1.103 126 R CB 0.578 30.887 30.300 0.015 0.000 1.425 126 R HN 0.261 nan 8.270 nan 0.000 0.586 127 G N -0.228 108.582 108.800 0.017 0.000 2.623 127 G HA2 0.179 4.277 3.960 0.231 0.000 0.214 127 G HA3 0.179 4.277 3.960 0.231 0.000 0.214 127 G C 1.071 175.971 174.900 0.001 0.000 1.138 127 G CA 0.747 45.851 45.100 0.008 0.000 0.794 127 G HN 0.450 nan 8.290 nan 0.000 0.535 128 G N 0.403 109.203 108.800 -0.000 0.000 2.399 128 G HA2 -0.318 3.781 3.960 0.231 0.000 0.216 128 G HA3 -0.318 3.781 3.960 0.231 0.000 0.216 128 G C 0.615 175.511 174.900 -0.007 0.000 1.096 128 G CA 0.442 45.540 45.100 -0.004 0.000 0.650 128 G HN 0.979 nan 8.290 nan 0.000 0.512 129 N N 0.963 119.657 118.700 -0.010 0.000 2.290 129 N HA 0.508 5.387 4.740 0.231 0.000 0.269 129 N C 0.791 176.290 175.510 -0.019 0.000 1.295 129 N CA 0.608 53.649 53.050 -0.015 0.000 0.932 129 N CB 0.289 38.766 38.487 -0.017 0.000 1.128 129 N HN 0.168 nan 8.380 nan 0.000 0.532 130 E N -1.851 118.335 120.200 -0.024 0.000 2.318 130 E HA -0.026 4.462 4.350 0.231 0.000 0.193 130 E C 0.870 177.443 176.600 -0.045 0.000 0.998 130 E CA 0.404 56.786 56.400 -0.029 0.000 0.859 130 E CB -0.075 29.610 29.700 -0.025 0.000 0.812 130 E HN 0.717 nan 8.360 nan 0.000 0.492 131 E N -0.167 120.001 120.200 -0.052 0.000 2.481 131 E HA 0.010 4.499 4.350 0.231 0.000 0.195 131 E C 1.666 178.199 176.600 -0.112 0.000 1.047 131 E CA 0.443 56.795 56.400 -0.081 0.000 0.867 131 E CB -0.091 29.569 29.700 -0.066 0.000 0.858 131 E HN 0.071 nan 8.360 nan 0.000 0.513 132 S N -1.069 114.587 115.700 -0.073 0.000 2.414 132 S HA -0.061 4.548 4.470 0.231 0.000 0.227 132 S C 1.442 176.022 174.600 -0.034 0.000 1.022 132 S CA 1.301 59.468 58.200 -0.056 0.000 0.958 132 S CB -0.191 63.002 63.200 -0.011 0.000 0.797 132 S HN 0.413 nan 8.310 nan 0.000 0.493 133 T N -1.141 113.396 114.554 -0.027 0.000 3.264 133 T HA 0.469 4.958 4.350 0.231 0.000 0.257 133 T C 0.570 175.267 174.700 -0.005 0.000 0.976 133 T CA -0.414 61.695 62.100 0.014 0.000 0.908 133 T CB 0.493 69.360 68.868 -0.001 0.000 1.082 133 T HN 0.351 nan 8.240 nan 0.000 0.567 134 K N 0.689 121.022 120.400 -0.112 0.000 2.665 134 K HA 0.099 4.558 4.320 0.231 0.000 0.197 134 K C 1.650 178.007 176.600 -0.406 0.000 1.463 134 K CA 0.698 56.910 56.287 -0.125 0.000 1.107 134 K CB 0.700 33.124 32.500 -0.127 0.000 1.584 134 K HN 0.284 nan 8.250 nan 0.000 0.558 135 T N -4.306 109.889 114.554 -0.598 0.000 3.046 135 T HA 0.253 4.742 4.350 0.231 0.000 0.270 135 T C 1.118 175.302 174.700 -0.860 0.000 0.920 135 T CA 0.537 62.161 62.100 -0.793 0.000 0.874 135 T CB 1.099 69.704 68.868 -0.439 0.000 1.214 135 T HN 0.284 nan 8.240 nan 0.000 0.536 136 G N 2.503 110.864 108.800 -0.731 0.000 2.143 136 G HA2 -0.323 3.776 3.960 0.231 0.000 0.248 136 G HA3 -0.323 3.776 3.960 0.231 0.000 0.248 136 G C 0.279 175.114 174.900 -0.109 0.000 0.991 136 G CA 0.128 45.049 45.100 -0.297 0.000 0.689 136 G HN 0.847 nan 8.290 nan 0.000 0.522 137 N N -2.188 116.424 118.700 -0.147 0.000 2.735 137 N HA -0.182 4.697 4.740 0.231 0.000 0.248 137 N C 1.367 176.842 175.510 -0.057 0.000 1.083 137 N CA 1.379 54.380 53.050 -0.082 0.000 0.703 137 N CB -1.105 37.356 38.487 -0.043 0.000 1.005 137 N HN 1.456 nan 8.380 nan 0.000 0.550 138 A N -0.061 122.696 122.820 -0.105 0.000 2.208 138 A HA 0.505 4.964 4.320 0.231 0.000 0.209 138 A C 1.656 179.234 177.584 -0.010 0.000 1.161 138 A CA 1.254 53.243 52.037 -0.080 0.000 0.782 138 A CB -0.302 18.580 19.000 -0.197 0.000 0.816 138 A HN 1.154 nan 8.150 nan 0.000 0.477 139 G N -0.445 108.350 108.800 -0.008 0.000 2.642 139 G HA2 -0.039 4.060 3.960 0.231 0.000 0.231 139 G HA3 -0.039 4.060 3.960 0.231 0.000 0.231 139 G C 0.360 175.401 174.900 0.235 0.000 1.338 139 G CA 0.228 45.385 45.100 0.096 0.000 0.883 139 G HN 1.759 nan 8.290 nan 0.000 0.570 140 S N -0.501 115.322 115.700 0.204 0.000 2.580 140 S HA 0.439 5.048 4.470 0.231 0.000 0.261 140 S C 0.558 175.320 174.600 0.270 0.000 1.366 140 S CA 0.816 59.141 58.200 0.209 0.000 0.996 140 S CB 0.599 63.874 63.200 0.124 0.000 0.902 140 S HN 0.851 nan 8.310 nan 0.000 0.566 141 R N 1.480 122.065 120.500 0.142 0.000 2.204 141 R HA 0.363 4.842 4.340 0.231 0.000 0.341 141 R C 0.716 177.004 176.300 -0.020 0.000 1.035 141 R CA -0.348 55.737 56.100 -0.025 0.000 0.887 141 R CB 0.451 30.702 30.300 -0.082 0.000 1.114 141 R HN 0.622 nan 8.270 nan 0.000 0.473 142 L N 1.374 122.586 121.223 -0.019 0.000 2.027 142 L HA 0.047 4.525 4.340 0.231 0.000 0.206 142 L C 0.963 177.811 176.870 -0.036 0.000 1.074 142 L CA 1.067 55.903 54.840 -0.007 0.000 0.745 142 L CB -0.122 41.941 42.059 0.007 0.000 0.898 142 L HN 0.601 nan 8.230 nan 0.000 0.433 143 A N -1.421 121.361 122.820 -0.064 0.000 2.587 143 A HA 0.640 5.099 4.320 0.231 0.000 0.293 143 A C -1.120 176.411 177.584 -0.088 0.000 1.087 143 A CA -0.435 51.567 52.037 -0.059 0.000 0.692 143 A CB 1.552 20.526 19.000 -0.043 0.000 1.291 143 A HN 0.342 nan 8.150 nan 0.000 0.407 144 c N -1.151 117.405 118.600 -0.074 0.000 3.312 144 c HA 1.023 5.732 4.570 0.231 0.000 0.332 144 c C -0.031 174.025 174.090 -0.057 0.000 1.340 144 c CA -0.035 56.238 56.329 -0.093 0.000 1.265 144 c CB 1.180 43.606 42.510 -0.141 0.000 1.563 144 c HN 2.436 nan 8.230 nan 0.000 0.471 145 G N 0.004 108.772 108.800 -0.054 0.000 2.673 145 G HA2 0.635 4.733 3.960 0.231 0.000 0.292 145 G HA3 0.635 4.733 3.960 0.231 0.000 0.292 145 G C -1.629 173.248 174.900 -0.039 0.000 1.450 145 G CA -0.486 44.593 45.100 -0.034 0.000 0.837 145 G HN 1.357 nan 8.290 nan 0.000 0.505 146 V N 1.372 121.265 119.914 -0.035 0.000 2.583 146 V HA 0.287 4.546 4.120 0.231 0.000 0.287 146 V C 0.643 176.702 176.094 -0.057 0.000 1.051 146 V CA -0.353 61.918 62.300 -0.048 0.000 1.010 146 V CB 1.248 33.049 31.823 -0.037 0.000 0.988 146 V HN 0.548 nan 8.190 nan 0.000 0.478 147 I N 4.412 124.919 120.570 -0.106 0.000 2.436 147 I HA 0.386 4.695 4.170 0.231 0.000 0.289 147 I C 1.010 177.050 176.117 -0.128 0.000 1.083 147 I CA 0.681 61.889 61.300 -0.155 0.000 1.372 147 I CB 0.482 38.273 38.000 -0.349 0.000 1.408 147 I HN 0.757 nan 8.210 nan 0.000 0.516 148 G N 6.498 115.254 108.800 -0.073 0.000 2.511 148 G HA2 0.674 4.773 3.960 0.231 0.000 0.318 148 G HA3 0.674 4.773 3.960 0.231 0.000 0.318 148 G C -0.475 174.406 174.900 -0.032 0.000 1.210 148 G CA -0.847 44.223 45.100 -0.049 0.000 0.969 148 G HN 0.462 nan 8.290 nan 0.000 0.484 149 I N 1.086 121.642 120.570 -0.023 0.000 2.556 149 I HA 0.353 4.662 4.170 0.231 0.000 0.284 149 I C 0.872 177.003 176.117 0.023 0.000 1.114 149 I CA 0.051 61.349 61.300 -0.004 0.000 1.418 149 I CB 1.168 39.163 38.000 -0.008 0.000 1.394 149 I HN 0.488 nan 8.210 nan 0.000 0.552 150 A N 6.979 129.827 122.820 0.048 0.000 2.330 150 A HA 0.519 4.978 4.320 0.231 0.000 0.329 150 A C -0.160 177.458 177.584 0.057 0.000 1.135 150 A CA -0.772 51.306 52.037 0.068 0.000 0.817 150 A CB 1.224 20.296 19.000 0.121 0.000 1.269 150 A HN 0.740 nan 8.150 nan 0.000 0.469 151 K N 0.000 120.432 120.400 0.053 0.000 2.780 151 K HA 0.000 4.459 4.320 0.231 0.000 0.191 151 K CA 0.000 56.310 56.287 0.039 0.000 0.838 151 K CB 0.000 32.520 32.500 0.033 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543