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_B 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 0.000 177.596 177.584 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 19.000 19.000 -0.000 0.000 0.831 2 T N -0.059 114.513 114.554 0.031 0.000 3.034 2 T HA 0.274 4.622 4.350 -0.003 0.000 0.248 2 T C 0.620 175.360 174.700 0.066 0.000 1.040 2 T CA 0.760 62.885 62.100 0.043 0.000 1.107 2 T CB 0.102 68.992 68.868 0.038 0.000 0.932 2 T HN 0.488 nan 8.240 nan 0.000 0.474 3 K N 1.143 121.586 120.400 0.072 0.000 2.443 3 K HA 0.767 5.085 4.320 -0.003 0.000 0.252 3 K C -1.244 175.426 176.600 0.117 0.000 0.933 3 K CA -0.427 55.928 56.287 0.113 0.000 0.792 3 K CB 2.614 35.178 32.500 0.106 0.000 1.185 3 K HN 0.247 nan 8.250 nan 0.000 0.425 4 A N 1.894 124.824 122.820 0.183 0.000 2.387 4 A HA 0.853 5.171 4.320 -0.003 0.000 0.298 4 A C -1.345 176.414 177.584 0.292 0.000 1.165 4 A CA -0.708 51.426 52.037 0.163 0.000 0.814 4 A CB 1.905 20.913 19.000 0.014 0.000 1.357 4 A HN 0.425 nan 8.150 nan 0.000 0.443 5 V N -1.220 118.823 119.914 0.214 0.000 3.048 5 V HA 0.633 4.751 4.120 -0.003 0.000 0.303 5 V C -1.624 174.546 176.094 0.126 0.000 1.214 5 V CA -0.332 62.046 62.300 0.131 0.000 0.984 5 V CB 1.608 33.434 31.823 0.005 0.000 1.054 5 V HN 1.651 nan 8.190 nan 0.000 0.430 6 C N 5.535 124.889 119.300 0.090 0.000 2.551 6 C HA 0.748 5.206 4.460 -0.003 0.000 0.332 6 C C -0.877 174.118 174.990 0.007 0.000 1.139 6 C CA -0.254 58.818 59.018 0.090 0.000 1.328 6 C CB 0.855 28.733 27.740 0.229 0.000 1.903 6 C HN 1.268 nan 8.230 nan 0.000 0.459 7 V N 8.567 128.481 119.914 0.001 0.000 2.350 7 V HA 0.552 4.671 4.120 -0.003 0.000 0.276 7 V C -0.395 175.702 176.094 0.004 0.000 1.028 7 V CA -0.249 62.045 62.300 -0.009 0.000 0.860 7 V CB 1.077 32.892 31.823 -0.012 0.000 0.990 7 V HN 0.827 nan 8.190 nan 0.000 0.453 8 L N 7.430 128.658 121.223 0.008 0.000 2.305 8 L HA 0.602 4.940 4.340 -0.003 0.000 0.281 8 L C 0.158 177.023 176.870 -0.009 0.000 1.085 8 L CA -0.102 54.743 54.840 0.008 0.000 0.813 8 L CB 0.882 42.956 42.059 0.026 0.000 1.157 8 L HN 0.625 nan 8.230 nan 0.000 0.436 9 K N 1.532 121.922 120.400 -0.016 0.000 2.551 9 K HA 0.827 5.145 4.320 -0.003 0.000 0.269 9 K C -0.735 175.849 176.600 -0.027 0.000 0.949 9 K CA -0.812 55.464 56.287 -0.020 0.000 0.849 9 K CB 2.667 35.158 32.500 -0.015 0.000 1.411 9 K HN 0.740 nan 8.250 nan 0.000 0.432 10 G N 0.558 109.342 108.800 -0.027 0.000 2.451 10 G HA2 0.176 4.134 3.960 -0.003 0.000 0.292 10 G HA3 0.176 4.134 3.960 -0.003 0.000 0.292 10 G C -1.830 173.056 174.900 -0.023 0.000 1.427 10 G CA -0.881 44.202 45.100 -0.028 0.000 0.792 10 G HN 0.523 nan 8.290 nan 0.000 0.498 11 D N 0.619 121.008 120.400 -0.019 0.000 2.472 11 D HA 0.448 5.086 4.640 -0.003 0.000 0.248 11 D C 0.902 177.193 176.300 -0.016 0.000 1.174 11 D CA 1.981 55.973 54.000 -0.014 0.000 0.883 11 D CB 1.039 41.833 40.800 -0.010 0.000 1.149 11 D HN 1.384 nan 8.370 nan 0.000 0.488 12 G N 3.595 112.386 108.800 -0.015 0.000 2.408 12 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.682 12 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.682 12 G C -2.392 172.496 174.900 -0.021 0.000 1.303 12 G CA -0.816 44.274 45.100 -0.017 0.000 0.966 12 G HN 0.311 nan 8.290 nan 0.000 0.560 13 P HA 0.241 nan 4.420 nan 0.000 0.240 13 P C 0.736 178.018 177.300 -0.031 0.000 1.190 13 P CA 0.221 63.307 63.100 -0.022 0.000 0.781 13 P CB 0.283 31.972 31.700 -0.019 0.000 0.931 14 V N 3.126 123.014 119.914 -0.043 0.000 2.479 14 V HA 0.108 4.226 4.120 -0.003 0.000 0.281 14 V C 0.602 176.669 176.094 -0.044 0.000 1.031 14 V CA 0.391 62.656 62.300 -0.057 0.000 1.038 14 V CB -0.290 31.482 31.823 -0.086 0.000 0.981 14 V HN 0.265 nan 8.190 nan 0.000 0.478 15 Q N 4.204 123.980 119.800 -0.039 0.000 2.511 15 Q HA 0.873 5.211 4.340 -0.003 0.000 0.289 15 Q C -0.448 175.534 176.000 -0.029 0.000 1.021 15 Q CA -0.795 54.991 55.803 -0.029 0.000 0.785 15 Q CB 2.944 31.670 28.738 -0.021 0.000 1.472 15 Q HN 0.751 nan 8.270 nan 0.000 0.411 16 G N -0.027 108.761 108.800 -0.021 0.000 2.441 16 G HA2 0.552 4.510 3.960 -0.003 0.000 0.294 16 G HA3 0.552 4.510 3.960 -0.003 0.000 0.294 16 G C -1.627 173.262 174.900 -0.019 0.000 1.393 16 G CA -0.434 44.652 45.100 -0.022 0.000 0.796 16 G HN 0.538 nan 8.290 nan 0.000 0.494 17 T N 0.762 115.298 114.554 -0.030 0.000 2.971 17 T HA 0.602 4.950 4.350 -0.003 0.000 0.304 17 T C -0.863 173.760 174.700 -0.128 0.000 1.038 17 T CA -0.383 61.673 62.100 -0.074 0.000 1.007 17 T CB 1.263 70.096 68.868 -0.058 0.000 1.055 17 T HN 0.472 nan 8.240 nan 0.000 0.451 18 I N 3.186 123.625 120.570 -0.218 0.000 2.498 18 I HA 0.438 4.606 4.170 -0.003 0.000 0.290 18 I C -0.449 175.358 176.117 -0.517 0.000 1.032 18 I CA -0.726 60.411 61.300 -0.273 0.000 1.073 18 I CB 1.780 39.702 38.000 -0.129 0.000 1.251 18 I HN 0.705 nan 8.210 nan 0.000 0.426 19 H N 5.353 124.225 119.070 -0.330 0.000 2.529 19 H HA 0.693 5.247 4.556 -0.003 0.000 0.348 19 H C -1.256 173.812 175.328 -0.433 0.000 1.152 19 H CA -0.256 55.667 56.048 -0.209 0.000 1.202 19 H CB 1.916 31.626 29.762 -0.087 0.000 1.562 19 H HN 0.295 nan 8.280 nan 0.000 0.515 20 F N 0.801 120.832 119.950 0.134 0.000 2.547 20 F HA 0.303 4.828 4.527 -0.003 0.000 0.316 20 F C -0.584 175.262 175.800 0.078 0.000 1.121 20 F CA -0.871 57.182 58.000 0.089 0.000 0.911 20 F CB 1.939 40.969 39.000 0.050 0.000 1.179 20 F HN 0.530 nan 8.300 nan 0.000 0.443 21 E N 1.498 121.831 120.200 0.222 0.000 2.260 21 E HA 0.736 5.084 4.350 -0.003 0.000 0.266 21 E C -1.420 175.250 176.600 0.116 0.000 0.887 21 E CA -1.308 55.179 56.400 0.145 0.000 0.777 21 E CB 1.958 31.716 29.700 0.097 0.000 1.205 21 E HN 0.663 nan 8.360 nan 0.000 0.414 22 A N 3.592 126.469 122.820 0.095 0.000 2.484 22 A HA 0.154 4.472 4.320 -0.003 0.000 0.268 22 A C -0.143 177.475 177.584 0.056 0.000 1.114 22 A CA -0.250 51.830 52.037 0.071 0.000 0.780 22 A CB -0.023 19.009 19.000 0.054 0.000 1.061 22 A HN 0.506 nan 8.150 nan 0.000 0.505 23 K N 2.837 123.267 120.400 0.051 0.000 2.291 23 K HA 0.482 4.800 4.320 -0.003 0.000 0.242 23 K C 1.094 177.714 176.600 0.033 0.000 1.098 23 K CA 1.030 57.340 56.287 0.038 0.000 1.036 23 K CB 0.202 32.724 32.500 0.036 0.000 1.655 23 K HN 1.301 nan 8.250 nan 0.000 0.432 24 G N 2.280 111.098 108.800 0.029 0.000 2.536 24 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.277 24 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.277 24 G C 0.191 175.108 174.900 0.028 0.000 1.155 24 G CA 0.250 45.365 45.100 0.025 0.000 0.960 24 G HN 0.574 nan 8.290 nan 0.000 0.544 25 D N 1.592 122.008 120.400 0.026 0.000 2.388 25 D HA 0.427 5.066 4.640 -0.003 0.000 0.221 25 D C 0.941 177.261 176.300 0.032 0.000 1.133 25 D CA 0.948 54.964 54.000 0.027 0.000 0.831 25 D CB 0.516 41.328 40.800 0.021 0.000 0.962 25 D HN 0.688 nan 8.370 nan 0.000 0.502 26 T N -2.671 111.906 114.554 0.039 0.000 2.932 26 T HA 0.651 5.000 4.350 -0.003 0.000 0.289 26 T C -0.168 174.571 174.700 0.065 0.000 1.039 26 T CA -0.893 61.236 62.100 0.048 0.000 1.024 26 T CB 2.064 70.959 68.868 0.044 0.000 1.090 26 T HN -0.249 nan 8.240 nan 0.000 0.496 27 V N 2.001 121.966 119.914 0.086 0.000 2.384 27 V HA 0.418 4.536 4.120 -0.003 0.000 0.287 27 V C -0.027 176.147 176.094 0.133 0.000 1.020 27 V CA -0.926 61.449 62.300 0.126 0.000 0.850 27 V CB 1.396 33.319 31.823 0.167 0.000 0.987 27 V HN 0.874 nan 8.190 nan 0.000 0.436 28 V N 5.984 125.967 119.914 0.116 0.000 2.461 28 V HA 0.363 4.481 4.120 -0.003 0.000 0.275 28 V C 0.160 176.298 176.094 0.074 0.000 1.047 28 V CA -0.263 62.087 62.300 0.083 0.000 0.955 28 V CB 1.397 33.253 31.823 0.055 0.000 0.988 28 V HN 0.621 nan 8.190 nan 0.000 0.471 29 V N 4.289 124.223 119.914 0.034 0.000 2.581 29 V HA 0.744 4.862 4.120 -0.003 0.000 0.303 29 V C 0.132 176.176 176.094 -0.084 0.000 1.041 29 V CA -0.170 62.070 62.300 -0.100 0.000 0.907 29 V CB 2.183 33.999 31.823 -0.012 0.000 0.994 29 V HN 0.982 nan 8.190 nan 0.000 0.442 30 T N 1.894 116.361 114.554 -0.145 0.000 2.942 30 T HA 0.768 5.116 4.350 -0.003 0.000 0.327 30 T C -0.184 174.514 174.700 -0.003 0.000 1.360 30 T CA 0.302 62.374 62.100 -0.046 0.000 1.055 30 T CB 1.765 70.626 68.868 -0.012 0.000 1.261 30 T HN 1.475 nan 8.240 nan 0.000 0.485 31 G N 1.564 110.372 108.800 0.013 0.000 2.302 31 G HA2 0.439 4.397 3.960 -0.003 0.000 0.276 31 G HA3 0.439 4.397 3.960 -0.003 0.000 0.276 31 G C -1.293 173.589 174.900 -0.030 0.000 1.316 31 G CA 0.006 45.129 45.100 0.038 0.000 0.988 31 G HN 1.590 nan 8.290 nan 0.000 0.479 32 S N -1.349 114.330 115.700 -0.036 0.000 2.537 32 S HA 0.798 5.266 4.470 -0.003 0.000 0.270 32 S C -1.195 173.367 174.600 -0.063 0.000 1.142 32 S CA -0.754 57.412 58.200 -0.057 0.000 0.870 32 S CB 2.012 65.194 63.200 -0.031 0.000 1.112 32 S HN 1.190 nan 8.310 nan 0.000 0.466 33 I N 1.661 122.182 120.570 -0.082 0.000 2.689 33 I HA 0.738 4.906 4.170 -0.003 0.000 0.299 33 I C -0.100 175.981 176.117 -0.060 0.000 1.059 33 I CA -0.359 60.895 61.300 -0.076 0.000 1.055 33 I CB 2.629 40.562 38.000 -0.111 0.000 1.243 33 I HN 0.967 nan 8.210 nan 0.000 0.425 34 T N 0.225 114.749 114.554 -0.050 0.000 2.912 34 T HA 0.703 5.051 4.350 -0.003 0.000 0.299 34 T C 0.251 174.925 174.700 -0.043 0.000 1.052 34 T CA -0.210 61.867 62.100 -0.039 0.000 0.996 34 T CB 1.744 70.596 68.868 -0.026 0.000 1.070 34 T HN 1.322 nan 8.240 nan 0.000 0.465 35 G N 1.398 110.176 108.800 -0.036 0.000 2.138 35 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.193 35 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.193 35 G C -0.256 174.615 174.900 -0.050 0.000 0.998 35 G CA -0.229 44.850 45.100 -0.035 0.000 0.668 35 G HN 0.873 nan 8.290 nan 0.000 0.516 36 L N 1.471 122.661 121.223 -0.054 0.000 2.399 36 L HA 0.628 4.966 4.340 -0.003 0.000 0.265 36 L C 1.560 178.464 176.870 0.056 0.000 1.089 36 L CA -0.305 54.488 54.840 -0.078 0.000 0.802 36 L CB 1.117 43.101 42.059 -0.125 0.000 1.180 36 L HN 0.356 nan 8.230 nan 0.000 0.454 37 T N -1.731 112.919 114.554 0.159 0.000 2.918 37 T HA 0.121 4.469 4.350 -0.003 0.000 0.302 37 T C 0.026 174.853 174.700 0.211 0.000 1.045 37 T CA -0.778 61.430 62.100 0.179 0.000 1.114 37 T CB 0.910 69.885 68.868 0.179 0.000 0.965 37 T HN 0.628 nan 8.240 nan 0.000 0.540 38 E N 1.247 121.501 120.200 0.089 0.000 2.653 38 E HA 0.330 4.678 4.350 -0.003 0.000 0.264 38 E C 0.959 177.551 176.600 -0.014 0.000 0.949 38 E CA 1.209 57.634 56.400 0.041 0.000 0.953 38 E CB -0.681 29.029 29.700 0.016 0.000 0.925 38 E HN 1.210 nan 8.360 nan 0.000 0.475 39 G N 3.630 112.405 108.800 -0.042 0.000 2.472 39 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.205 39 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.205 39 G C -1.143 173.621 174.900 -0.226 0.000 1.270 39 G CA -0.267 44.761 45.100 -0.119 0.000 0.974 39 G HN 0.666 nan 8.290 nan 0.000 0.542 40 D N 1.051 121.281 120.400 -0.283 0.000 2.210 40 D HA 0.684 5.322 4.640 -0.003 0.000 0.249 40 D C 0.014 176.042 176.300 -0.453 0.000 1.062 40 D CA 0.193 54.054 54.000 -0.233 0.000 0.891 40 D CB 0.629 41.367 40.800 -0.103 0.000 1.186 40 D HN 0.440 nan 8.370 nan 0.000 0.432 41 H N -0.161 118.928 119.070 0.031 0.000 2.865 41 H HA 0.398 4.952 4.556 -0.003 0.000 0.362 41 H C 0.326 175.710 175.328 0.094 0.000 1.114 41 H CA -0.838 55.248 56.048 0.064 0.000 1.208 41 H CB 1.753 31.542 29.762 0.045 0.000 1.727 41 H HN 0.433 nan 8.280 nan 0.000 0.534 42 G N 1.288 110.237 108.800 0.249 0.000 2.432 42 G HA2 0.211 4.169 3.960 -0.003 0.000 0.239 42 G HA3 0.211 4.169 3.960 -0.003 0.000 0.239 42 G C -0.994 173.961 174.900 0.092 0.000 1.291 42 G CA 0.161 45.334 45.100 0.123 0.000 0.863 42 G HN 0.350 nan 8.290 nan 0.000 0.560 43 F N 2.588 122.300 119.950 -0.396 0.000 2.745 43 F HA 0.476 5.001 4.527 -0.003 0.000 0.343 43 F C -0.452 175.233 175.800 -0.192 0.000 1.196 43 F CA -1.058 56.823 58.000 -0.199 0.000 1.021 43 F CB 0.969 39.949 39.000 -0.034 0.000 1.297 43 F HN 0.622 nan 8.300 nan 0.000 0.486 44 H N 2.809 121.855 119.070 -0.041 0.000 2.928 44 H HA 0.691 5.245 4.556 -0.003 0.000 0.371 44 H C -1.186 174.077 175.328 -0.107 0.000 1.186 44 H CA -1.515 54.470 56.048 -0.105 0.000 1.134 44 H CB 2.291 32.008 29.762 -0.074 0.000 1.824 44 H HN 0.207 nan 8.280 nan 0.000 0.554 45 V N 2.606 122.522 119.914 0.002 0.000 2.348 45 V HA 0.123 4.241 4.120 -0.003 0.000 0.270 45 V C 0.202 176.310 176.094 0.024 0.000 1.037 45 V CA -0.501 61.809 62.300 0.016 0.000 0.872 45 V CB 0.030 31.844 31.823 -0.015 0.000 1.002 45 V HN 0.701 nan 8.190 nan 0.000 0.464 46 H N 2.791 121.870 119.070 0.015 0.000 2.496 46 H HA 0.258 4.812 4.556 -0.003 0.000 0.342 46 H C 0.625 175.897 175.328 -0.093 0.000 1.170 46 H CA -0.416 55.656 56.048 0.041 0.000 1.274 46 H CB 2.273 32.085 29.762 0.082 0.000 1.538 46 H HN 0.642 nan 8.280 nan 0.000 0.542 47 Q N 1.358 121.075 119.800 -0.138 0.000 2.046 47 Q HA -0.068 4.271 4.340 -0.003 0.000 0.200 47 Q C -0.377 175.288 176.000 -0.559 0.000 0.975 47 Q CA 1.308 56.842 55.803 -0.449 0.000 0.836 47 Q CB 0.285 28.533 28.738 -0.815 0.000 0.896 47 Q HN 0.297 nan 8.270 nan 0.000 0.428 48 F N -1.010 118.948 119.950 0.013 0.000 2.421 48 F HA 0.373 4.900 4.527 -0.000 0.000 0.337 48 F C 0.912 176.694 175.800 -0.029 0.000 1.105 48 F CA -1.083 56.904 58.000 -0.021 0.000 1.049 48 F CB 1.398 40.399 39.000 0.002 0.000 1.139 48 F HN -0.113 nan 8.300 nan 0.000 0.479 49 G N 1.480 110.359 108.800 0.131 0.000 3.455 49 G HA2 0.056 4.014 3.960 -0.003 0.000 0.250 49 G HA3 0.056 4.014 3.960 -0.003 0.000 0.250 49 G C -0.619 174.317 174.900 0.060 0.000 1.071 49 G CA -0.105 45.026 45.100 0.052 0.000 1.812 49 G HN 0.494 nan 8.290 nan 0.000 0.643 50 D N 0.254 120.711 120.400 0.095 0.000 2.453 50 D HA 0.179 4.817 4.640 -0.003 0.000 0.238 50 D C 0.043 176.368 176.300 0.041 0.000 1.088 50 D CA -0.553 53.480 54.000 0.054 0.000 0.854 50 D CB 0.499 41.328 40.800 0.048 0.000 1.076 50 D HN 0.201 nan 8.370 nan 0.000 0.533 51 N N 1.839 120.549 118.700 0.017 0.000 2.480 51 N HA 0.020 4.758 4.740 -0.003 0.000 0.281 51 N C 1.200 176.710 175.510 0.001 0.000 1.381 51 N CA -0.063 52.991 53.050 0.008 0.000 0.903 51 N CB 0.937 39.423 38.487 -0.001 0.000 1.274 51 N HN 0.354 nan 8.380 nan 0.000 0.505 52 T N -2.154 112.400 114.554 -0.000 0.000 2.867 52 T HA -0.161 4.187 4.350 -0.003 0.000 0.268 52 T C 1.559 176.257 174.700 -0.003 0.000 1.057 52 T CA 1.156 63.253 62.100 -0.005 0.000 1.136 52 T CB -0.003 68.859 68.868 -0.011 0.000 0.874 52 T HN 0.067 nan 8.240 nan 0.000 0.466 53 Q N 0.728 120.528 119.800 0.001 0.000 2.188 53 Q HA 0.486 4.824 4.340 -0.003 0.000 0.212 53 Q C 1.050 177.050 176.000 0.001 0.000 0.846 53 Q CA 0.414 56.218 55.803 0.002 0.000 0.989 53 Q CB 0.340 29.083 28.738 0.008 0.000 1.114 53 Q HN 0.762 nan 8.270 nan 0.000 0.488 54 G N -0.543 108.255 108.800 -0.003 0.000 2.498 54 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.251 54 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.251 54 G C 0.730 175.622 174.900 -0.013 0.000 1.170 54 G CA -0.197 44.897 45.100 -0.010 0.000 0.944 54 G HN 0.311 nan 8.290 nan 0.000 0.567 55 c N 1.376 119.959 118.600 -0.028 0.000 2.594 55 c HA 0.261 4.829 4.570 -0.003 0.000 0.265 55 c C 3.045 177.115 174.090 -0.033 0.000 1.351 55 c CA 1.877 58.173 56.329 -0.054 0.000 1.744 55 c CB -1.423 41.025 42.510 -0.104 0.000 1.890 55 c HN 0.948 nan 8.230 nan 0.000 0.551 56 T N 0.461 115.015 114.554 -0.001 0.000 2.904 56 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 56 T C 1.638 176.374 174.700 0.059 0.000 1.059 56 T CA 1.606 63.724 62.100 0.030 0.000 1.137 56 T CB -0.534 68.351 68.868 0.029 0.000 0.879 56 T HN 0.615 nan 8.240 nan 0.000 0.467 57 S N 1.551 117.282 115.700 0.051 0.000 2.660 57 S HA 0.413 4.881 4.470 -0.003 0.000 0.228 57 S C 1.987 176.668 174.600 0.136 0.000 0.966 57 S CA 0.179 58.424 58.200 0.074 0.000 0.940 57 S CB -0.450 62.772 63.200 0.037 0.000 0.773 57 S HN 0.609 nan 8.310 nan 0.000 0.535 58 A N 1.288 124.186 122.820 0.130 0.000 2.167 58 A HA 0.538 4.857 4.320 -0.003 0.000 0.214 58 A C 1.553 179.297 177.584 0.267 0.000 1.151 58 A CA 0.523 52.665 52.037 0.176 0.000 0.735 58 A CB -1.078 17.968 19.000 0.076 0.000 0.802 58 A HN 1.335 nan 8.150 nan 0.000 0.467 59 G N -0.681 108.283 108.800 0.273 0.000 2.642 59 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.231 59 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.231 59 G C -2.579 172.449 174.900 0.213 0.000 1.338 59 G CA -0.214 45.047 45.100 0.268 0.000 0.883 59 G HN 0.474 nan 8.290 nan 0.000 0.570 60 P HA 0.313 nan 4.420 nan 0.000 0.293 60 P C 0.070 177.255 177.300 -0.193 0.000 1.304 60 P CA -0.501 62.561 63.100 -0.064 0.000 0.767 60 P CB 0.373 31.995 31.700 -0.130 0.000 1.247 61 H N -1.563 117.206 119.070 -0.502 0.000 2.836 61 H HA 0.026 4.580 4.556 -0.003 0.000 0.368 61 H C -0.150 174.952 175.328 -0.377 0.000 1.164 61 H CA -0.503 55.188 56.048 -0.595 0.000 1.425 61 H CB 0.053 29.414 29.762 -0.669 0.000 1.414 61 H HN 0.254 nan 8.280 nan 0.000 0.614 62 F N 2.826 122.612 119.950 -0.273 0.000 2.466 62 F HA 0.068 4.593 4.527 -0.004 0.000 0.363 62 F C 0.063 175.746 175.800 -0.195 0.000 1.109 62 F CA -0.859 57.000 58.000 -0.234 0.000 1.161 62 F CB -0.246 38.646 39.000 -0.180 0.000 1.117 62 F HN 0.426 nan 8.300 nan 0.000 0.539 63 N N 7.794 126.193 118.700 -0.502 0.000 2.703 63 N HA 0.317 5.056 4.740 -0.003 0.000 0.283 63 N C -2.213 173.080 175.510 -0.362 0.000 1.851 63 N CA -1.513 51.294 53.050 -0.404 0.000 0.826 63 N CB 0.561 38.870 38.487 -0.298 0.000 1.239 63 N HN 0.256 nan 8.380 nan 0.000 0.495 64 P HA 0.037 nan 4.420 nan 0.000 0.242 64 P C 0.470 177.665 177.300 -0.176 0.000 1.197 64 P CA 0.511 63.424 63.100 -0.312 0.000 0.765 64 P CB 0.497 31.978 31.700 -0.366 0.000 0.936 65 L N -1.003 120.123 121.223 -0.161 0.000 2.857 65 L HA 0.193 4.532 4.340 -0.003 0.000 0.249 65 L C 0.358 177.195 176.870 -0.055 0.000 1.172 65 L CA -0.139 54.647 54.840 -0.090 0.000 0.980 65 L CB -0.252 41.757 42.059 -0.083 0.000 1.299 65 L HN -0.221 nan 8.230 nan 0.000 0.535 66 S N 1.175 116.843 115.700 -0.053 0.000 3.477 66 S HA -0.158 4.310 4.470 -0.003 0.000 0.371 66 S C 0.270 174.873 174.600 0.005 0.000 0.965 66 S CA 0.902 59.092 58.200 -0.017 0.000 1.239 66 S CB -1.273 61.917 63.200 -0.017 0.000 0.918 66 S HN 0.374 nan 8.310 nan 0.000 0.498 67 K N 0.708 121.123 120.400 0.026 0.000 2.168 67 K HA 0.489 4.807 4.320 -0.003 0.000 0.239 67 K C 0.644 177.265 176.600 0.036 0.000 0.999 67 K CA -0.853 55.441 56.287 0.012 0.000 0.900 67 K CB 0.927 33.414 32.500 -0.022 0.000 1.111 67 K HN 0.141 nan 8.250 nan 0.000 0.452 68 K N 0.488 120.854 120.400 -0.056 0.000 2.136 68 K HA 0.058 4.376 4.320 -0.003 0.000 0.237 68 K C -0.039 176.288 176.600 -0.454 0.000 1.048 68 K CA -0.194 56.009 56.287 -0.140 0.000 0.880 68 K CB 0.129 32.575 32.500 -0.089 0.000 1.105 68 K HN 0.494 nan 8.250 nan 0.000 0.507 69 H N -1.230 117.455 119.070 -0.642 0.000 2.502 69 H HA 0.471 5.026 4.556 -0.003 0.000 0.327 69 H C -0.227 174.912 175.328 -0.316 0.000 1.099 69 H CA 0.154 55.735 56.048 -0.778 0.000 1.323 69 H CB 0.995 30.461 29.762 -0.494 0.000 1.450 69 H HN 0.593 nan 8.280 nan 0.000 0.502 70 G N 1.818 110.174 108.800 -0.740 0.000 2.682 70 G HA2 0.465 4.423 3.960 -0.003 0.000 0.303 70 G HA3 0.465 4.423 3.960 -0.003 0.000 0.303 70 G C -0.484 174.169 174.900 -0.410 0.000 1.341 70 G CA -0.540 44.309 45.100 -0.418 0.000 0.784 70 G HN 0.890 nan 8.290 nan 0.000 0.497 71 G N -0.851 107.838 108.800 -0.186 0.000 2.562 71 G HA2 0.539 4.498 3.960 -0.003 0.000 0.275 71 G HA3 0.539 4.498 3.960 -0.003 0.000 0.275 71 G C -1.074 173.779 174.900 -0.077 0.000 1.196 71 G CA -0.868 44.172 45.100 -0.100 0.000 0.908 71 G HN 0.359 nan 8.290 nan 0.000 0.524 72 P HA 0.038 nan 4.420 nan 0.000 0.229 72 P C 0.713 178.008 177.300 -0.008 0.000 1.160 72 P CA 0.865 63.962 63.100 -0.005 0.000 0.777 72 P CB 0.327 32.049 31.700 0.037 0.000 0.814 73 K N -0.337 120.056 120.400 -0.011 0.000 2.410 73 K HA 0.154 4.472 4.320 -0.003 0.000 0.200 73 K C 0.284 176.871 176.600 -0.022 0.000 1.023 73 K CA 0.133 56.414 56.287 -0.010 0.000 1.149 73 K CB 0.095 32.593 32.500 -0.003 0.000 0.859 73 K HN 0.116 nan 8.250 nan 0.000 0.514 74 D N 0.128 120.505 120.400 -0.039 0.000 2.192 74 D HA 0.054 4.692 4.640 -0.003 0.000 0.246 74 D C 0.623 176.893 176.300 -0.050 0.000 1.042 74 D CA -0.173 53.798 54.000 -0.048 0.000 0.847 74 D CB 1.953 42.710 40.800 -0.072 0.000 1.186 74 D HN -0.123 nan 8.370 nan 0.000 0.461 75 E N 0.678 120.853 120.200 -0.042 0.000 2.058 75 E HA -0.140 4.209 4.350 -0.003 0.000 0.194 75 E C 0.065 176.633 176.600 -0.053 0.000 0.997 75 E CA 1.229 57.605 56.400 -0.040 0.000 0.801 75 E CB 0.233 29.914 29.700 -0.032 0.000 0.746 75 E HN 0.335 nan 8.360 nan 0.000 0.450 76 E N 1.138 121.300 120.200 -0.063 0.000 2.001 76 E HA 0.170 4.518 4.350 -0.003 0.000 0.279 76 E C -0.419 176.106 176.600 -0.125 0.000 1.045 76 E CA -0.082 56.270 56.400 -0.080 0.000 0.833 76 E CB 0.425 30.082 29.700 -0.072 0.000 1.077 76 E HN 0.218 nan 8.360 nan 0.000 0.397 77 R N 1.362 121.784 120.500 -0.131 0.000 2.710 77 R HA 0.422 4.760 4.340 -0.003 0.000 0.270 77 R C -0.689 175.554 176.300 -0.095 0.000 1.021 77 R CA -0.837 55.151 56.100 -0.187 0.000 0.889 77 R CB 0.899 31.108 30.300 -0.151 0.000 1.243 77 R HN 0.309 nan 8.270 nan 0.000 0.464 78 H N 0.177 119.184 119.070 -0.105 0.000 2.707 78 H HA 0.065 4.619 4.556 -0.003 0.000 0.359 78 H C 1.039 176.283 175.328 -0.141 0.000 1.113 78 H CA -0.622 55.363 56.048 -0.105 0.000 1.422 78 H CB 1.489 31.237 29.762 -0.022 0.000 1.443 78 H HN 0.258 nan 8.280 nan 0.000 0.591 79 V N 2.604 122.469 119.914 -0.082 0.000 2.568 79 V HA -0.180 3.938 4.120 -0.003 0.000 0.253 79 V C 2.129 178.213 176.094 -0.017 0.000 1.072 79 V CA 2.327 64.561 62.300 -0.110 0.000 1.084 79 V CB -0.552 31.099 31.823 -0.285 0.000 0.676 79 V HN 1.064 nan 8.190 nan 0.000 0.469 80 G N -1.010 107.783 108.800 -0.013 0.000 3.088 80 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.212 80 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.212 80 G C 0.070 174.931 174.900 -0.064 0.000 1.173 80 G CA -0.182 44.914 45.100 -0.007 0.000 0.779 80 G HN 0.432 nan 8.290 nan 0.000 0.540 81 D N 1.082 121.459 120.400 -0.039 0.000 2.422 81 D HA 0.247 4.885 4.640 -0.003 0.000 0.227 81 D C 0.914 177.249 176.300 0.058 0.000 1.190 81 D CA -0.067 53.925 54.000 -0.014 0.000 0.905 81 D CB 1.322 42.034 40.800 -0.147 0.000 1.034 81 D HN 0.150 nan 8.370 nan 0.000 0.507 82 L N 1.093 122.398 121.223 0.137 0.000 2.818 82 L HA 0.316 4.654 4.340 -0.003 0.000 0.243 82 L C 1.458 178.458 176.870 0.217 0.000 1.185 82 L CA -0.465 54.467 54.840 0.153 0.000 0.988 82 L CB -0.115 42.036 42.059 0.153 0.000 1.292 82 L HN 0.493 nan 8.230 nan 0.000 0.519 83 G N 0.940 109.873 108.800 0.220 0.000 2.498 83 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.251 83 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.251 83 G C -0.330 174.699 174.900 0.215 0.000 1.170 83 G CA -0.424 44.792 45.100 0.194 0.000 0.944 83 G HN 0.274 nan 8.290 nan 0.000 0.567 84 N N -0.769 118.025 118.700 0.156 0.000 2.362 84 N HA 0.686 5.424 4.740 -0.003 0.000 0.299 84 N C -1.171 174.377 175.510 0.064 0.000 1.170 84 N CA -0.189 52.932 53.050 0.118 0.000 0.825 84 N CB 2.274 40.805 38.487 0.074 0.000 1.299 84 N HN 0.644 nan 8.380 nan 0.000 0.502 85 V N 0.714 120.638 119.914 0.017 0.000 2.709 85 V HA 0.455 4.573 4.120 -0.003 0.000 0.308 85 V C -0.796 175.283 176.094 -0.025 0.000 1.062 85 V CA -0.386 61.859 62.300 -0.092 0.000 0.901 85 V CB 2.169 33.779 31.823 -0.357 0.000 1.003 85 V HN 0.682 nan 8.190 nan 0.000 0.425 86 T N 5.240 119.770 114.554 -0.040 0.000 2.772 86 T HA 0.709 5.058 4.350 -0.003 0.000 0.288 86 T C -0.021 174.678 174.700 -0.002 0.000 0.994 86 T CA -0.137 61.951 62.100 -0.019 0.000 0.951 86 T CB 1.419 70.270 68.868 -0.028 0.000 0.933 86 T HN 0.932 nan 8.240 nan 0.000 0.447 87 A N 3.367 126.213 122.820 0.043 0.000 2.316 87 A HA 0.632 4.950 4.320 -0.003 0.000 0.284 87 A C 0.391 177.985 177.584 0.017 0.000 1.115 87 A CA -0.874 51.189 52.037 0.042 0.000 0.812 87 A CB 0.248 19.312 19.000 0.105 0.000 1.064 87 A HN 0.875 nan 8.150 nan 0.000 0.489 88 D N 0.641 121.046 120.400 0.007 0.000 2.398 88 D HA 0.089 4.727 4.640 -0.003 0.000 0.264 88 D C 1.005 177.311 176.300 0.009 0.000 1.263 88 D CA -0.279 53.722 54.000 0.003 0.000 1.037 88 D CB 0.279 41.077 40.800 -0.003 0.000 1.101 88 D HN 0.495 nan 8.370 nan 0.000 0.551 89 K N -0.927 119.476 120.400 0.005 0.000 2.160 89 K HA -0.191 4.127 4.320 -0.003 0.000 0.206 89 K C 0.708 177.313 176.600 0.009 0.000 1.047 89 K CA 1.481 57.772 56.287 0.007 0.000 0.930 89 K CB -0.256 32.245 32.500 0.003 0.000 0.720 89 K HN 0.413 nan 8.250 nan 0.000 0.450 90 N N -1.465 117.239 118.700 0.006 0.000 2.236 90 N HA 0.116 4.854 4.740 -0.003 0.000 0.196 90 N C 0.235 175.748 175.510 0.005 0.000 1.114 90 N CA 0.401 53.453 53.050 0.004 0.000 0.859 90 N CB 1.384 39.871 38.487 -0.000 0.000 0.982 90 N HN 0.323 nan 8.380 nan 0.000 0.493 91 G N 0.032 108.838 108.800 0.011 0.000 2.141 91 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.231 91 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.231 91 G C -0.239 174.660 174.900 -0.002 0.000 0.984 91 G CA -0.229 44.879 45.100 0.014 0.000 0.660 91 G HN 0.139 nan 8.290 nan 0.000 0.525 92 V N 0.980 120.890 119.914 -0.005 0.000 2.383 92 V HA 0.748 4.866 4.120 -0.003 0.000 0.275 92 V C 0.628 176.709 176.094 -0.023 0.000 1.036 92 V CA -0.042 62.246 62.300 -0.018 0.000 0.889 92 V CB 1.395 33.207 31.823 -0.017 0.000 0.985 92 V HN 1.152 nan 8.190 nan 0.000 0.459 93 A N 6.839 129.633 122.820 -0.043 0.000 2.287 93 A HA 0.792 5.110 4.320 -0.003 0.000 0.317 93 A C -0.638 176.893 177.584 -0.087 0.000 1.220 93 A CA -0.527 51.471 52.037 -0.065 0.000 0.835 93 A CB 0.484 19.431 19.000 -0.088 0.000 1.180 93 A HN 0.599 nan 8.150 nan 0.000 0.500 94 I N 3.809 124.334 120.570 -0.076 0.000 2.304 94 I HA 0.249 4.417 4.170 -0.003 0.000 0.291 94 I C 0.074 176.132 176.117 -0.098 0.000 1.018 94 I CA -0.545 60.711 61.300 -0.073 0.000 1.260 94 I CB 0.852 38.823 38.000 -0.047 0.000 1.390 94 I HN 0.294 nan 8.210 nan 0.000 0.475 95 V N 5.850 125.693 119.914 -0.118 0.000 2.509 95 V HA 0.404 4.522 4.120 -0.003 0.000 0.284 95 V C -0.068 175.985 176.094 -0.069 0.000 1.047 95 V CA -0.262 61.954 62.300 -0.139 0.000 0.952 95 V CB 1.632 33.338 31.823 -0.194 0.000 0.988 95 V HN 0.777 nan 8.190 nan 0.000 0.469 96 D N 4.047 124.421 120.400 -0.042 0.000 2.474 96 D HA 0.384 5.023 4.640 -0.003 0.000 0.234 96 D C -1.095 175.212 176.300 0.012 0.000 1.323 96 D CA -0.148 53.843 54.000 -0.015 0.000 0.915 96 D CB 0.385 41.175 40.800 -0.017 0.000 1.487 96 D HN 0.423 nan 8.370 nan 0.000 0.524 97 I N 1.703 122.295 120.570 0.037 0.000 2.608 97 I HA 0.557 4.725 4.170 -0.003 0.000 0.295 97 I C -0.059 176.098 176.117 0.067 0.000 1.049 97 I CA -1.470 59.870 61.300 0.067 0.000 1.063 97 I CB 2.277 40.352 38.000 0.125 0.000 1.248 97 I HN 0.165 nan 8.210 nan 0.000 0.424 98 V N 0.667 120.618 119.914 0.062 0.000 2.495 98 V HA 0.680 4.798 4.120 -0.003 0.000 0.298 98 V C -1.272 174.864 176.094 0.069 0.000 1.031 98 V CA -0.287 62.052 62.300 0.064 0.000 0.871 98 V CB 1.743 33.594 31.823 0.046 0.000 0.988 98 V HN 0.747 nan 8.190 nan 0.000 0.432 99 D N 4.154 124.602 120.400 0.079 0.000 2.646 99 D HA 0.661 5.300 4.640 -0.003 0.000 0.245 99 D C -2.219 174.116 176.300 0.058 0.000 1.099 99 D CA -1.699 52.343 54.000 0.071 0.000 0.849 99 D CB 3.341 44.196 40.800 0.090 0.000 1.448 99 D HN 0.338 nan 8.370 nan 0.000 0.489 100 P HA 0.012 nan 4.420 nan 0.000 0.219 100 P C 1.145 178.463 177.300 0.030 0.000 1.154 100 P CA 0.030 63.149 63.100 0.032 0.000 0.826 100 P CB 0.437 32.149 31.700 0.020 0.000 0.795 101 L N -0.132 121.107 121.223 0.028 0.000 2.068 101 L HA 0.099 4.438 4.340 -0.003 0.000 0.204 101 L C 1.247 178.137 176.870 0.034 0.000 1.076 101 L CA 0.854 55.705 54.840 0.018 0.000 0.753 101 L CB -1.262 40.798 42.059 0.001 0.000 0.910 101 L HN -0.131 nan 8.230 nan 0.000 0.439 102 I N -2.125 118.478 120.570 0.055 0.000 2.938 102 I HA 0.322 4.490 4.170 -0.003 0.000 0.285 102 I C 0.463 176.616 176.117 0.059 0.000 1.182 102 I CA 0.042 61.387 61.300 0.075 0.000 1.388 102 I CB 0.522 38.567 38.000 0.074 0.000 1.390 102 I HN 0.147 nan 8.210 nan 0.000 0.600 103 S N 3.270 118.998 115.700 0.047 0.000 2.651 103 S HA 0.582 5.051 4.470 -0.003 0.000 0.279 103 S C -0.057 174.534 174.600 -0.014 0.000 1.148 103 S CA -0.920 57.297 58.200 0.028 0.000 0.837 103 S CB 1.795 65.019 63.200 0.039 0.000 1.138 103 S HN 0.747 nan 8.310 nan 0.000 0.478 104 L N 1.269 122.485 121.223 -0.012 0.000 2.731 104 L HA 0.423 4.761 4.340 -0.003 0.000 0.240 104 L C 0.177 177.031 176.870 -0.027 0.000 1.120 104 L CA 0.071 54.888 54.840 -0.039 0.000 0.913 104 L CB 0.753 42.802 42.059 -0.016 0.000 1.213 104 L HN 0.482 nan 8.230 nan 0.000 0.515 105 S N -1.460 114.236 115.700 -0.007 0.000 2.651 105 S HA 0.756 5.224 4.470 -0.003 0.000 0.279 105 S C 0.166 174.771 174.600 0.009 0.000 1.148 105 S CA 0.018 58.217 58.200 -0.002 0.000 0.837 105 S CB 2.141 65.343 63.200 0.004 0.000 1.138 105 S HN 0.401 nan 8.310 nan 0.000 0.478 106 G N 1.985 110.791 108.800 0.010 0.000 2.566 106 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.280 106 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.280 106 G C -0.314 174.604 174.900 0.029 0.000 1.225 106 G CA 0.581 45.691 45.100 0.017 0.000 0.966 106 G HN 0.929 nan 8.290 nan 0.000 0.560 110 I N 1.893 122.338 120.570 -0.208 0.000 3.956 110 I HA 0.507 4.675 4.170 -0.003 0.000 0.333 110 I C -0.099 175.822 176.117 -0.327 0.000 1.302 110 I CA -0.377 60.721 61.300 -0.337 0.000 1.122 110 I CB 0.111 37.921 38.000 -0.316 0.000 1.013 110 I HN 0.401 nan 8.210 nan 0.000 0.405 111 I N 3.764 124.186 120.570 -0.246 0.000 2.598 111 I HA 0.156 4.324 4.170 -0.003 0.000 0.284 111 I C 1.520 177.534 176.117 -0.171 0.000 1.140 111 I CA 1.018 62.202 61.300 -0.194 0.000 1.420 111 I CB -0.212 37.711 38.000 -0.128 0.000 1.387 111 I HN 0.603 nan 8.210 nan 0.000 0.553 112 G N 6.236 114.950 108.800 -0.144 0.000 2.143 112 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.249 112 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.249 112 G C 0.562 175.391 174.900 -0.118 0.000 0.981 112 G CA -0.191 44.846 45.100 -0.105 0.000 0.665 112 G HN 0.587 nan 8.290 nan 0.000 0.528 113 R N -0.758 119.633 120.500 -0.182 0.000 2.843 113 R HA 0.735 5.073 4.340 -0.003 0.000 0.232 113 R C -0.627 175.602 176.300 -0.118 0.000 1.305 113 R CA -0.439 55.550 56.100 -0.185 0.000 1.096 113 R CB 0.710 30.799 30.300 -0.351 0.000 1.455 113 R HN 0.113 nan 8.270 nan 0.000 0.520 114 T N 1.420 115.933 114.554 -0.068 0.000 2.807 114 T HA 0.310 4.659 4.350 -0.003 0.000 0.279 114 T C -0.598 174.099 174.700 -0.004 0.000 0.993 114 T CA -0.580 61.508 62.100 -0.020 0.000 0.970 114 T CB 1.281 70.159 68.868 0.016 0.000 0.950 114 T HN 0.212 nan 8.240 nan 0.000 0.441 115 M N 4.187 123.779 119.600 -0.014 0.000 2.180 115 M HA 0.500 4.978 4.480 -0.003 0.000 0.358 115 M C -1.147 175.129 176.300 -0.040 0.000 1.233 115 M CA -0.488 54.794 55.300 -0.029 0.000 1.114 115 M CB 0.543 33.166 32.600 0.038 0.000 1.594 115 M HN 0.348 nan 8.290 nan 0.000 0.467 116 V N 5.468 125.341 119.914 -0.068 0.000 2.588 116 V HA 0.540 4.659 4.120 -0.003 0.000 0.304 116 V C -1.100 174.938 176.094 -0.094 0.000 1.042 116 V CA -0.928 61.264 62.300 -0.179 0.000 0.877 116 V CB 2.032 33.551 31.823 -0.505 0.000 0.996 116 V HN 0.634 nan 8.190 nan 0.000 0.425 117 V N 5.623 125.512 119.914 -0.041 0.000 2.394 117 V HA 0.534 4.652 4.120 -0.003 0.000 0.282 117 V C -0.239 175.794 176.094 -0.101 0.000 1.031 117 V CA -0.210 62.127 62.300 0.061 0.000 0.881 117 V CB 1.139 33.010 31.823 0.081 0.000 0.982 117 V HN 0.865 nan 8.190 nan 0.000 0.451 118 H N 3.605 122.725 119.070 0.084 0.000 2.559 118 H HA 0.303 4.856 4.556 -0.003 0.000 0.343 118 H C 0.667 176.075 175.328 0.133 0.000 1.209 118 H CA -0.009 56.102 56.048 0.105 0.000 1.287 118 H CB 1.980 31.838 29.762 0.160 0.000 1.650 118 H HN 0.822 nan 8.280 nan 0.000 0.567 119 E N 1.260 121.638 120.200 0.297 0.000 2.028 119 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 119 E C -0.259 176.561 176.600 0.365 0.000 0.988 119 E CA 1.132 57.682 56.400 0.250 0.000 0.799 119 E CB 0.367 30.171 29.700 0.172 0.000 0.755 119 E HN 0.401 nan 8.360 nan 0.000 0.447 120 K N 0.099 120.654 120.400 0.258 0.000 2.245 120 K HA 0.383 4.701 4.320 -0.003 0.000 0.234 120 K C -2.577 174.090 176.600 0.111 0.000 1.021 120 K CA -2.285 54.088 56.287 0.144 0.000 0.898 120 K CB 1.416 33.970 32.500 0.090 0.000 1.163 120 K HN -0.087 nan 8.250 nan 0.000 0.459 121 P HA -0.017 nan 4.420 nan 0.000 0.272 121 P C -1.176 176.178 177.300 0.090 0.000 1.230 121 P CA -0.094 63.026 63.100 0.032 0.000 0.788 121 P CB 0.439 32.135 31.700 -0.006 0.000 0.949 122 D N 0.877 121.355 120.400 0.131 0.000 2.232 122 D HA 0.056 4.694 4.640 -0.003 0.000 0.242 122 D C 0.148 176.541 176.300 0.155 0.000 1.093 122 D CA -0.316 53.806 54.000 0.203 0.000 0.845 122 D CB 0.531 41.529 40.800 0.331 0.000 1.124 122 D HN 0.282 nan 8.370 nan 0.000 0.467 123 D N 3.521 124.005 120.400 0.140 0.000 2.328 123 D HA -0.014 4.624 4.640 -0.003 0.000 0.226 123 D C 1.016 177.382 176.300 0.109 0.000 1.066 123 D CA -0.182 53.877 54.000 0.097 0.000 0.861 123 D CB -0.633 40.205 40.800 0.063 0.000 0.912 123 D HN 0.528 nan 8.370 nan 0.000 0.521 124 L N -0.812 120.511 121.223 0.167 0.000 3.717 124 L HA -0.223 4.115 4.340 -0.003 0.000 0.414 124 L C 1.255 178.159 176.870 0.057 0.000 1.228 124 L CA 0.225 55.117 54.840 0.086 0.000 0.918 124 L CB -2.223 39.858 42.059 0.036 0.000 1.865 124 L HN 0.435 nan 8.230 nan 0.000 0.922 125 G N -0.172 108.731 108.800 0.171 0.000 2.143 125 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.248 125 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.248 125 G C 0.623 175.552 174.900 0.047 0.000 0.991 125 G CA 0.526 45.696 45.100 0.117 0.000 0.689 125 G HN 0.595 nan 8.290 nan 0.000 0.522 126 R N -0.111 120.417 120.500 0.045 0.000 2.629 126 R HA 0.377 4.715 4.340 -0.003 0.000 0.408 126 R C 1.343 177.656 176.300 0.021 0.000 1.057 126 R CA 0.038 56.152 56.100 0.024 0.000 1.119 126 R CB 0.848 31.159 30.300 0.018 0.000 1.403 126 R HN 0.349 nan 8.270 nan 0.000 0.576 127 G N -0.642 108.173 108.800 0.025 0.000 2.621 127 G HA2 0.268 4.226 3.960 -0.003 0.000 0.271 127 G HA3 0.268 4.226 3.960 -0.003 0.000 0.271 127 G C 0.797 175.702 174.900 0.008 0.000 1.236 127 G CA -0.154 44.955 45.100 0.015 0.000 0.958 127 G HN 0.192 nan 8.290 nan 0.000 0.512 128 G N -0.747 108.056 108.800 0.004 0.000 2.939 128 G HA2 0.101 4.060 3.960 -0.003 0.000 0.210 128 G HA3 0.101 4.060 3.960 -0.003 0.000 0.210 128 G C 0.626 175.526 174.900 -0.001 0.000 1.160 128 G CA 0.221 45.322 45.100 0.002 0.000 0.770 128 G HN 0.736 nan 8.290 nan 0.000 0.543 129 N N -0.510 118.188 118.700 -0.003 0.000 2.502 129 N HA 0.240 4.978 4.740 -0.003 0.000 0.280 129 N C 0.687 176.191 175.510 -0.011 0.000 1.223 129 N CA -0.840 52.206 53.050 -0.007 0.000 0.966 129 N CB 0.824 39.306 38.487 -0.008 0.000 1.203 129 N HN -0.015 nan 8.380 nan 0.000 0.565 130 E N -0.709 119.483 120.200 -0.013 0.000 2.150 130 E HA -0.198 4.151 4.350 -0.003 0.000 0.193 130 E C 0.668 177.250 176.600 -0.030 0.000 0.985 130 E CA 1.004 57.393 56.400 -0.018 0.000 0.814 130 E CB 0.011 29.702 29.700 -0.015 0.000 0.752 130 E HN 0.669 nan 8.360 nan 0.000 0.466 131 E N 0.865 121.044 120.200 -0.035 0.000 2.204 131 E HA -0.127 4.221 4.350 -0.003 0.000 0.194 131 E C 1.963 178.513 176.600 -0.083 0.000 0.989 131 E CA 0.730 57.094 56.400 -0.059 0.000 0.824 131 E CB -0.165 29.505 29.700 -0.050 0.000 0.756 131 E HN 0.016 nan 8.360 nan 0.000 0.477 132 S N -0.849 114.822 115.700 -0.048 0.000 2.370 132 S HA -0.164 4.304 4.470 -0.003 0.000 0.226 132 S C 1.723 176.311 174.600 -0.019 0.000 1.033 132 S CA 1.953 60.136 58.200 -0.028 0.000 1.011 132 S CB -0.531 62.671 63.200 0.004 0.000 0.852 132 S HN 0.549 nan 8.310 nan 0.000 0.457 133 T N -1.500 113.042 114.554 -0.020 0.000 3.235 133 T HA 0.365 4.714 4.350 -0.003 0.000 0.251 133 T C 1.025 175.703 174.700 -0.037 0.000 1.060 133 T CA -0.131 61.967 62.100 -0.004 0.000 0.949 133 T CB 0.182 69.042 68.868 -0.014 0.000 1.020 133 T HN 0.357 nan 8.240 nan 0.000 0.564 134 K N 1.244 121.579 120.400 -0.108 0.000 2.313 134 K HA 0.128 4.446 4.320 -0.003 0.000 0.215 134 K C 2.207 178.611 176.600 -0.327 0.000 1.109 134 K CA 0.919 57.138 56.287 -0.113 0.000 0.895 134 K CB 0.242 32.681 32.500 -0.102 0.000 1.234 134 K HN 0.343 nan 8.250 nan 0.000 0.463 135 T N -2.864 111.396 114.554 -0.492 0.000 3.010 135 T HA 0.243 4.592 4.350 -0.003 0.000 0.257 135 T C 1.263 175.469 174.700 -0.824 0.000 1.020 135 T CA 0.341 62.027 62.100 -0.690 0.000 0.938 135 T CB 0.978 69.619 68.868 -0.378 0.000 1.049 135 T HN 0.372 nan 8.240 nan 0.000 0.522 136 G N 2.547 110.906 108.800 -0.735 0.000 2.143 136 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.248 136 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.248 136 G C 0.325 175.188 174.900 -0.062 0.000 0.991 136 G CA -0.004 44.953 45.100 -0.239 0.000 0.689 136 G HN 0.571 nan 8.290 nan 0.000 0.522 137 N N -1.992 116.645 118.700 -0.104 0.000 2.721 137 N HA -0.259 4.479 4.740 -0.003 0.000 0.249 137 N C 1.386 176.892 175.510 -0.007 0.000 1.072 137 N CA 1.493 54.518 53.050 -0.041 0.000 0.710 137 N CB -1.282 37.199 38.487 -0.011 0.000 0.993 137 N HN 1.553 nan 8.380 nan 0.000 0.547 138 A N -0.314 122.487 122.820 -0.032 0.000 2.208 138 A HA 0.443 4.761 4.320 -0.003 0.000 0.209 138 A C 1.560 179.169 177.584 0.042 0.000 1.161 138 A CA 1.573 53.611 52.037 0.002 0.000 0.782 138 A CB -0.086 18.882 19.000 -0.053 0.000 0.816 138 A HN 1.164 nan 8.150 nan 0.000 0.477 139 G N -0.282 108.537 108.800 0.032 0.000 2.598 139 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.244 139 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.244 139 G C 0.407 175.445 174.900 0.230 0.000 1.302 139 G CA 0.301 45.465 45.100 0.107 0.000 0.903 139 G HN 1.703 nan 8.290 nan 0.000 0.575 140 S N -0.534 115.286 115.700 0.199 0.000 2.617 140 S HA 0.576 5.044 4.470 -0.003 0.000 0.259 140 S C 0.431 175.160 174.600 0.215 0.000 1.301 140 S CA 0.331 58.641 58.200 0.184 0.000 0.984 140 S CB 1.024 64.282 63.200 0.097 0.000 0.954 140 S HN 0.824 nan 8.310 nan 0.000 0.572 141 R N 0.911 121.452 120.500 0.069 0.000 2.204 141 R HA 0.371 4.709 4.340 -0.003 0.000 0.341 141 R C 0.394 176.646 176.300 -0.080 0.000 1.035 141 R CA -0.249 55.787 56.100 -0.106 0.000 0.887 141 R CB 0.395 30.591 30.300 -0.173 0.000 1.114 141 R HN 0.614 nan 8.270 nan 0.000 0.473 142 L N 1.359 122.529 121.223 -0.088 0.000 2.270 142 L HA 0.256 4.594 4.340 -0.003 0.000 0.210 142 L C 0.724 177.549 176.870 -0.075 0.000 1.104 142 L CA 0.334 55.133 54.840 -0.068 0.000 0.804 142 L CB 0.062 42.071 42.059 -0.083 0.000 0.937 142 L HN 0.606 nan 8.230 nan 0.000 0.450 143 A N -0.698 122.065 122.820 -0.095 0.000 2.590 143 A HA 0.580 4.899 4.320 -0.003 0.000 0.296 143 A C -1.142 176.396 177.584 -0.078 0.000 1.050 143 A CA -0.656 51.338 52.037 -0.071 0.000 0.697 143 A CB 0.796 19.764 19.000 -0.053 0.000 1.277 143 A HN 0.188 nan 8.150 nan 0.000 0.411 144 c N -0.542 118.024 118.600 -0.057 0.000 3.311 144 c HA 1.060 5.628 4.570 -0.003 0.000 0.325 144 c C 0.086 174.162 174.090 -0.023 0.000 1.352 144 c CA -0.073 56.224 56.329 -0.054 0.000 1.308 144 c CB 1.232 43.685 42.510 -0.095 0.000 1.619 144 c HN 2.565 nan 8.230 nan 0.000 0.469 145 G N -0.022 108.772 108.800 -0.010 0.000 2.673 145 G HA2 0.623 4.581 3.960 -0.003 0.000 0.292 145 G HA3 0.623 4.581 3.960 -0.003 0.000 0.292 145 G C -1.533 173.365 174.900 -0.003 0.000 1.450 145 G CA -0.518 44.581 45.100 -0.002 0.000 0.837 145 G HN 1.312 nan 8.290 nan 0.000 0.505 146 V N 1.362 121.271 119.914 -0.009 0.000 2.555 146 V HA 0.240 4.359 4.120 -0.003 0.000 0.286 146 V C 0.570 176.646 176.094 -0.029 0.000 1.044 146 V CA -0.223 62.063 62.300 -0.023 0.000 1.026 146 V CB 1.122 32.933 31.823 -0.020 0.000 0.981 146 V HN 0.539 nan 8.190 nan 0.000 0.480 147 I N 4.719 125.247 120.570 -0.070 0.000 2.421 147 I HA 0.399 4.567 4.170 -0.003 0.000 0.291 147 I C 1.034 177.098 176.117 -0.089 0.000 1.089 147 I CA 0.827 62.066 61.300 -0.103 0.000 1.354 147 I CB 0.449 38.290 38.000 -0.265 0.000 1.413 147 I HN 0.768 nan 8.210 nan 0.000 0.513 148 G N 6.463 115.239 108.800 -0.041 0.000 2.537 148 G HA2 0.717 4.675 3.960 -0.003 0.000 0.323 148 G HA3 0.717 4.675 3.960 -0.003 0.000 0.323 148 G C -0.438 174.454 174.900 -0.014 0.000 1.207 148 G CA -0.782 44.300 45.100 -0.029 0.000 0.976 148 G HN 0.416 nan 8.290 nan 0.000 0.487 149 I N 0.493 121.058 120.570 -0.009 0.000 2.581 149 I HA 0.507 4.675 4.170 -0.003 0.000 0.288 149 I C 0.663 176.797 176.117 0.028 0.000 1.047 149 I CA -0.148 61.156 61.300 0.006 0.000 1.374 149 I CB 1.617 39.616 38.000 -0.001 0.000 1.423 149 I HN 0.562 nan 8.210 nan 0.000 0.549 150 A N 4.810 127.658 122.820 0.047 0.000 2.556 150 A HA 0.940 5.258 4.320 -0.003 0.000 0.294 150 A C -0.744 176.871 177.584 0.053 0.000 1.091 150 A CA -0.434 51.636 52.037 0.056 0.000 0.704 150 A CB 2.161 21.212 19.000 0.085 0.000 1.300 150 A HN 0.542 nan 8.150 nan 0.000 0.406 151 K N 0.000 120.428 120.400 0.046 0.000 2.780 151 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 151 K CA 0.000 56.312 56.287 0.041 0.000 0.838 151 K CB 0.000 32.521 32.500 0.035 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543