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 1isp_1_A DATA FIRST_RESID 2 DATA SEQUENCE EHNPVVMVHG IGGASFNFAG IKSYLVSQGW SRDKLYAVDF WDKTGTNYNN DATA SEQUENCE GPVLSRFVQK VLDETGAKKV DIVAHSMGGA NTLYYIKNLD GGNKVANVVT DATA SEQUENCE LGGANRLTTG KALPGTDPNQ KILYTSIYSS ADMIVMNYLS RLDGARNVQI DATA SEQUENCE HGVGHIGLLY SSQVNSLIKE GLNGGGQNT 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.481 176.600 -0.199 0.000 1.382 2 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 2 E CB 0.000 29.532 29.700 -0.280 0.000 0.812 3 H N 2.289 121.244 119.070 -0.193 0.000 2.815 3 H HA 0.197 4.753 4.556 -0.000 0.000 0.350 3 H C 0.163 175.478 175.328 -0.022 0.000 1.080 3 H CA -0.013 55.931 56.048 -0.174 0.000 1.433 3 H CB 0.472 29.975 29.762 -0.433 0.000 1.432 3 H HN 0.129 nan 8.280 nan 0.000 0.592 4 N N 3.670 122.479 118.700 0.181 0.000 2.381 4 N HA 0.027 4.767 4.740 -0.000 0.000 0.241 4 N C -2.325 173.306 175.510 0.201 0.000 1.279 4 N CA -1.269 51.870 53.050 0.148 0.000 0.896 4 N CB 0.095 38.655 38.487 0.122 0.000 1.118 4 N HN 0.422 nan 8.380 nan 0.000 0.438 5 P HA 0.028 nan 4.420 nan 0.000 0.267 5 P C -0.583 176.840 177.300 0.205 0.000 1.200 5 P CA 0.027 63.262 63.100 0.226 0.000 0.772 5 P CB 0.565 32.361 31.700 0.161 0.000 0.855 6 V N 3.815 123.878 119.914 0.248 0.000 2.417 6 V HA 0.275 4.395 4.120 -0.000 0.000 0.291 6 V C 0.115 176.303 176.094 0.157 0.000 1.024 6 V CA -0.610 61.776 62.300 0.144 0.000 0.861 6 V CB 2.010 33.865 31.823 0.053 0.000 0.985 6 V HN 0.203 nan 8.190 nan 0.000 0.436 7 V N 6.307 126.267 119.914 0.077 0.000 2.370 7 V HA 0.485 4.605 4.120 -0.000 0.000 0.283 7 V C 0.021 176.038 176.094 -0.128 0.000 1.023 7 V CA -0.353 61.989 62.300 0.069 0.000 0.857 7 V CB 1.511 33.396 31.823 0.104 0.000 0.985 7 V HN 0.820 nan 8.190 nan 0.000 0.443 8 M N 5.121 124.537 119.600 -0.307 0.000 2.336 8 M HA 0.601 5.080 4.480 -0.000 0.000 0.342 8 M C -1.066 174.815 176.300 -0.699 0.000 1.128 8 M CA -0.717 54.121 55.300 -0.769 0.000 1.016 8 M CB 2.051 33.814 32.600 -1.395 0.000 1.665 8 M HN 0.324 nan 8.290 nan 0.000 0.445 9 V N 2.643 122.269 119.914 -0.481 0.000 2.376 9 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 9 V C -0.356 175.888 176.094 0.249 0.000 1.015 9 V CA -0.868 61.358 62.300 -0.123 0.000 0.834 9 V CB 0.710 32.526 31.823 -0.012 0.000 1.001 9 V HN 0.935 nan 8.190 nan 0.000 0.428 10 H N 2.702 121.953 119.070 0.301 0.000 2.581 10 H HA 0.789 5.345 4.556 -0.000 0.000 0.369 10 H C 0.508 175.988 175.328 0.254 0.000 1.351 10 H CA 0.171 56.424 56.048 0.342 0.000 1.434 10 H CB 0.837 30.691 29.762 0.153 0.000 1.558 10 H HN 0.633 nan 8.280 nan 0.000 0.608 11 G N -0.299 108.723 108.800 0.370 0.000 2.568 11 G HA2 0.401 4.361 3.960 -0.000 0.000 0.293 11 G HA3 0.401 4.361 3.960 -0.000 0.000 0.293 11 G C -0.350 174.680 174.900 0.217 0.000 1.347 11 G CA -1.183 44.017 45.100 0.168 0.000 1.039 11 G HN 0.719 nan 8.290 nan 0.000 0.523 12 I N 1.010 121.614 120.570 0.056 0.000 2.668 12 I HA 0.218 4.387 4.170 -0.000 0.000 0.285 12 I C 1.583 177.727 176.117 0.045 0.000 1.168 12 I CA 1.691 63.006 61.300 0.026 0.000 1.424 12 I CB 0.723 38.696 38.000 -0.045 0.000 1.377 12 I HN 0.895 nan 8.210 nan 0.000 0.560 13 G N 4.154 112.980 108.800 0.044 0.000 2.189 13 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.267 13 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.267 13 G C 0.586 175.449 174.900 -0.062 0.000 0.975 13 G CA 0.134 45.238 45.100 0.006 0.000 0.644 13 G HN 0.973 nan 8.290 nan 0.000 0.537 14 G N -0.690 108.067 108.800 -0.071 0.000 2.508 14 G HA2 0.879 4.839 3.960 -0.000 0.000 0.278 14 G HA3 0.879 4.839 3.960 -0.000 0.000 0.278 14 G C 0.071 174.456 174.900 -0.860 0.000 1.389 14 G CA 0.652 45.575 45.100 -0.294 0.000 1.050 14 G HN 1.768 nan 8.290 nan 0.000 0.522 15 A N -2.301 119.902 122.820 -1.028 0.000 2.601 15 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 15 A C 0.987 178.219 177.584 -0.588 0.000 1.075 15 A CA 0.572 51.993 52.037 -1.027 0.000 0.671 15 A CB 0.537 18.995 19.000 -0.903 0.000 1.277 15 A HN 1.526 nan 8.150 nan 0.000 0.417 16 S N -0.073 115.495 115.700 -0.219 0.000 2.400 16 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 16 S C 1.448 176.090 174.600 0.070 0.000 1.025 16 S CA 2.117 60.343 58.200 0.043 0.000 0.993 16 S CB -0.916 62.316 63.200 0.053 0.000 0.808 16 S HN 1.582 nan 8.310 nan 0.000 0.478 17 F N 2.221 122.193 119.950 0.036 0.000 2.604 17 F HA 0.301 4.828 4.527 -0.001 0.000 0.298 17 F C 1.370 177.173 175.800 0.006 0.000 1.131 17 F CA -0.085 57.935 58.000 0.034 0.000 1.457 17 F CB -1.473 37.533 39.000 0.009 0.000 1.095 17 F HN 0.112 nan 8.300 nan 0.000 0.574 18 N N 0.046 118.488 118.700 -0.430 0.000 2.348 18 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 18 N C 0.615 175.830 175.510 -0.491 0.000 1.019 18 N CA 1.029 53.808 53.050 -0.452 0.000 0.880 18 N CB -0.362 37.711 38.487 -0.691 0.000 0.965 18 N HN 0.289 nan 8.380 nan 0.000 0.437 19 F N 0.315 120.189 119.950 -0.128 0.000 2.692 19 F HA 0.325 4.852 4.527 0.000 0.000 0.303 19 F C 1.868 177.601 175.800 -0.112 0.000 1.114 19 F CA -0.461 57.444 58.000 -0.158 0.000 1.361 19 F CB -0.098 38.832 39.000 -0.116 0.000 1.063 19 F HN -0.017 nan 8.300 nan 0.000 0.550 20 A N 0.397 123.270 122.820 0.088 0.000 1.940 20 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 20 A C 2.590 180.203 177.584 0.049 0.000 1.176 20 A CA 1.908 54.012 52.037 0.112 0.000 0.631 20 A CB -1.276 17.835 19.000 0.187 0.000 0.814 20 A HN 0.426 nan 8.150 nan 0.000 0.446 21 G N -0.203 108.535 108.800 -0.103 0.000 2.402 21 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 21 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 21 G C 1.504 176.331 174.900 -0.123 0.000 1.162 21 G CA 1.043 46.049 45.100 -0.156 0.000 0.777 21 G HN 0.475 nan 8.290 nan 0.000 0.539 22 I N 0.151 120.616 120.570 -0.175 0.000 2.315 22 I HA -0.084 4.086 4.170 -0.000 0.000 0.248 22 I C 2.785 178.904 176.117 0.004 0.000 1.117 22 I CA 0.912 62.174 61.300 -0.063 0.000 1.404 22 I CB -0.074 37.909 38.000 -0.028 0.000 1.071 22 I HN 0.072 nan 8.210 nan 0.000 0.419 23 K N 0.127 120.534 120.400 0.011 0.000 2.002 23 K HA -0.194 4.125 4.320 -0.000 0.000 0.209 23 K C 2.391 178.994 176.600 0.005 0.000 1.048 23 K CA 1.805 58.089 56.287 -0.004 0.000 0.930 23 K CB -0.313 32.200 32.500 0.022 0.000 0.714 23 K HN 0.143 nan 8.250 nan 0.000 0.438 24 S N 0.266 115.987 115.700 0.035 0.000 2.370 24 S HA -0.219 4.251 4.470 -0.000 0.000 0.226 24 S C 1.919 176.546 174.600 0.045 0.000 1.033 24 S CA 1.319 59.545 58.200 0.043 0.000 1.011 24 S CB -0.386 62.854 63.200 0.067 0.000 0.852 24 S HN 0.401 nan 8.310 nan 0.000 0.457 25 Y N 1.770 122.037 120.300 -0.055 0.000 2.128 25 Y HA -0.082 4.468 4.550 -0.000 0.000 0.284 25 Y C 1.909 177.762 175.900 -0.078 0.000 1.154 25 Y CA 1.897 59.958 58.100 -0.066 0.000 1.149 25 Y CB -0.493 37.905 38.460 -0.103 0.000 0.976 25 Y HN 0.256 nan 8.280 nan 0.000 0.505 26 L N -1.082 120.015 121.223 -0.210 0.000 2.141 26 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 26 L C 2.354 179.170 176.870 -0.090 0.000 1.094 26 L CA 0.831 55.436 54.840 -0.392 0.000 0.763 26 L CB -0.624 41.084 42.059 -0.585 0.000 0.908 26 L HN 0.141 nan 8.230 nan 0.000 0.437 27 V N -0.122 119.772 119.914 -0.035 0.000 2.343 27 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 27 V C 2.730 178.825 176.094 0.002 0.000 1.051 27 V CA 2.018 64.341 62.300 0.037 0.000 1.036 27 V CB -0.598 31.239 31.823 0.023 0.000 0.654 27 V HN 0.660 nan 8.190 nan 0.000 0.451 28 S N -0.282 115.372 115.700 -0.077 0.000 2.419 28 S HA -0.235 4.235 4.470 -0.000 0.000 0.235 28 S C 1.668 176.208 174.600 -0.099 0.000 1.019 28 S CA 1.208 59.355 58.200 -0.088 0.000 0.982 28 S CB -0.296 62.840 63.200 -0.107 0.000 0.789 28 S HN 0.608 nan 8.310 nan 0.000 0.490 29 Q N 0.367 120.087 119.800 -0.134 0.000 2.280 29 Q HA 0.345 4.684 4.340 -0.000 0.000 0.201 29 Q C 1.310 177.433 176.000 0.206 0.000 0.890 29 Q CA 0.627 56.424 55.803 -0.011 0.000 0.947 29 Q CB 0.462 29.127 28.738 -0.121 0.000 1.081 29 Q HN 0.803 nan 8.270 nan 0.000 0.502 30 G N -0.639 108.267 108.800 0.176 0.000 2.184 30 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.206 30 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.206 30 G C -0.170 174.814 174.900 0.140 0.000 0.995 30 G CA -0.595 44.575 45.100 0.117 0.000 0.651 30 G HN 0.211 nan 8.290 nan 0.000 0.511 31 W N 1.578 122.858 121.300 -0.034 0.000 2.150 31 W HA 0.535 5.195 4.660 -0.000 0.000 0.341 31 W C 0.463 176.981 176.519 -0.001 0.000 1.276 31 W CA 0.248 57.579 57.345 -0.023 0.000 1.238 31 W CB 0.954 30.319 29.460 -0.159 0.000 1.128 31 W HN 0.126 nan 8.180 nan 0.000 0.581 32 S N 2.221 118.036 115.700 0.191 0.000 2.499 32 S HA 0.082 4.551 4.470 -0.000 0.000 0.275 32 S C 1.194 175.840 174.600 0.078 0.000 1.257 32 S CA -0.555 57.706 58.200 0.101 0.000 1.050 32 S CB 1.492 64.730 63.200 0.064 0.000 0.937 32 S HN 0.429 nan 8.310 nan 0.000 0.490 33 R N 2.144 122.666 120.500 0.035 0.000 2.117 33 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 33 R C 0.465 176.721 176.300 -0.073 0.000 1.143 33 R CA 1.695 57.791 56.100 -0.008 0.000 0.968 33 R CB -0.061 30.232 30.300 -0.012 0.000 0.863 33 R HN 0.558 nan 8.270 nan 0.000 0.444 34 D N -0.185 120.174 120.400 -0.069 0.000 2.349 34 D HA -0.035 4.604 4.640 -0.000 0.000 0.224 34 D C 0.420 176.590 176.300 -0.218 0.000 1.029 34 D CA 0.715 54.631 54.000 -0.140 0.000 0.879 34 D CB 0.364 41.126 40.800 -0.063 0.000 0.906 34 D HN 0.140 nan 8.370 nan 0.000 0.528 35 K N 0.394 120.734 120.400 -0.100 0.000 2.514 35 K HA 0.251 4.571 4.320 -0.000 0.000 0.207 35 K C 0.079 176.705 176.600 0.044 0.000 1.035 35 K CA -0.142 56.171 56.287 0.043 0.000 1.113 35 K CB 1.261 33.860 32.500 0.166 0.000 0.846 35 K HN 0.111 nan 8.250 nan 0.000 0.491 36 L N 1.236 122.347 121.223 -0.187 0.000 2.298 36 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 36 L C -0.818 175.895 176.870 -0.261 0.000 1.013 36 L CA -0.960 53.824 54.840 -0.093 0.000 0.824 36 L CB 0.654 42.676 42.059 -0.060 0.000 1.221 36 L HN -0.007 nan 8.230 nan 0.000 0.418 37 Y N 1.613 121.935 120.300 0.037 0.000 2.562 37 Y HA 0.797 5.347 4.550 -0.000 0.000 0.343 37 Y C 0.090 176.019 175.900 0.048 0.000 1.025 37 Y CA -0.964 57.205 58.100 0.115 0.000 1.082 37 Y CB 2.349 40.932 38.460 0.205 0.000 1.264 37 Y HN 0.542 nan 8.280 nan 0.000 0.478 38 A N 1.502 124.449 122.820 0.212 0.000 2.408 38 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 38 A C -1.473 175.909 177.584 -0.336 0.000 1.040 38 A CA -0.676 51.304 52.037 -0.095 0.000 0.707 38 A CB 1.165 20.134 19.000 -0.053 0.000 1.235 38 A HN 0.599 nan 8.150 nan 0.000 0.418 39 V N 1.756 121.209 119.914 -0.768 0.000 3.133 39 V HA 0.387 4.507 4.120 -0.000 0.000 0.305 39 V C -0.620 175.054 176.094 -0.700 0.000 1.084 39 V CA -0.117 61.434 62.300 -1.249 0.000 1.089 39 V CB 1.404 32.338 31.823 -1.481 0.000 1.073 39 V HN 0.864 nan 8.190 nan 0.000 0.477 40 D N 3.228 123.276 120.400 -0.588 0.000 2.629 40 D HA 0.339 4.978 4.640 -0.000 0.000 0.250 40 D C -1.226 174.946 176.300 -0.212 0.000 1.126 40 D CA -0.029 53.828 54.000 -0.237 0.000 0.852 40 D CB 1.628 42.405 40.800 -0.038 0.000 1.335 40 D HN 0.305 nan 8.370 nan 0.000 0.518 41 F N 2.294 122.341 119.950 0.161 0.000 2.404 41 F HA 0.213 4.740 4.527 -0.001 0.000 0.339 41 F C 1.626 177.442 175.800 0.027 0.000 1.105 41 F CA -1.105 56.854 58.000 -0.069 0.000 1.087 41 F CB 0.743 39.568 39.000 -0.292 0.000 1.143 41 F HN 0.488 nan 8.300 nan 0.000 0.491 42 W N 0.413 121.847 121.300 0.224 0.000 2.658 42 W HA 0.026 4.685 4.660 -0.001 0.000 0.263 42 W C -0.121 176.457 176.519 0.097 0.000 1.274 42 W CA 0.158 57.580 57.345 0.129 0.000 1.343 42 W CB -0.416 29.098 29.460 0.089 0.000 1.106 42 W HN 0.383 nan 8.180 nan 0.000 0.615 43 D N 2.594 122.592 120.400 -0.670 0.000 2.352 43 D HA 0.052 4.691 4.640 -0.000 0.000 0.245 43 D C 1.134 177.280 176.300 -0.256 0.000 1.224 43 D CA 0.132 53.708 54.000 -0.706 0.000 0.879 43 D CB 1.165 41.169 40.800 -1.326 0.000 1.057 43 D HN -0.327 nan 8.370 nan 0.000 0.491 44 K N 1.761 122.124 120.400 -0.061 0.000 2.442 44 K HA -0.055 4.264 4.320 -0.000 0.000 0.198 44 K C 1.642 178.198 176.600 -0.074 0.000 1.042 44 K CA 0.878 57.152 56.287 -0.022 0.000 0.958 44 K CB -0.521 31.997 32.500 0.030 0.000 0.766 44 K HN 0.602 nan 8.250 nan 0.000 0.474 45 T N -3.700 110.770 114.554 -0.140 0.000 3.044 45 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 45 T C 1.284 175.839 174.700 -0.242 0.000 1.081 45 T CA 0.496 62.505 62.100 -0.153 0.000 1.040 45 T CB 0.091 68.881 68.868 -0.129 0.000 0.962 45 T HN 0.234 nan 8.240 nan 0.000 0.506 46 G N 2.508 111.100 108.800 -0.346 0.000 2.198 46 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 46 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 46 G C 0.230 174.810 174.900 -0.534 0.000 1.025 46 G CA 0.474 45.309 45.100 -0.441 0.000 0.769 46 G HN 1.196 nan 8.290 nan 0.000 0.507 47 T N -2.332 111.843 114.554 -0.633 0.000 2.856 47 T HA 0.333 4.683 4.350 -0.000 0.000 0.306 47 T C 1.543 175.756 174.700 -0.812 0.000 1.062 47 T CA 0.337 61.996 62.100 -0.735 0.000 1.083 47 T CB 0.953 69.124 68.868 -1.162 0.000 0.984 47 T HN 0.058 nan 8.240 nan 0.000 0.542 48 N N 0.936 119.197 118.700 -0.732 0.000 2.166 48 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 48 N C 1.674 176.577 175.510 -1.012 0.000 1.019 48 N CA 1.737 54.256 53.050 -0.885 0.000 0.856 48 N CB -0.681 37.195 38.487 -1.019 0.000 0.993 48 N HN 0.937 nan 8.380 nan 0.000 0.426 49 Y N -0.120 119.788 120.300 -0.653 0.000 2.439 49 Y HA 0.198 4.748 4.550 -0.000 0.000 0.292 49 Y C 1.595 177.391 175.900 -0.173 0.000 1.130 49 Y CA 0.613 58.507 58.100 -0.345 0.000 1.254 49 Y CB -0.600 37.779 38.460 -0.136 0.000 1.000 49 Y HN -0.079 nan 8.280 nan 0.000 0.554 50 N N 0.531 118.899 118.700 -0.553 0.000 2.336 50 N HA -0.083 4.657 4.740 -0.000 0.000 0.177 50 N C 0.940 176.208 175.510 -0.404 0.000 1.018 50 N CA 0.958 53.811 53.050 -0.328 0.000 0.878 50 N CB -0.225 37.880 38.487 -0.637 0.000 0.997 50 N HN 0.383 nan 8.380 nan 0.000 0.433 51 N N 0.487 118.797 118.700 -0.650 0.000 2.336 51 N HA 0.034 4.774 4.740 -0.000 0.000 0.177 51 N C 1.796 177.086 175.510 -0.367 0.000 1.018 51 N CA 0.721 53.279 53.050 -0.820 0.000 0.878 51 N CB -0.604 36.971 38.487 -1.521 0.000 0.997 51 N HN 0.194 nan 8.380 nan 0.000 0.433 52 G N 2.103 110.770 108.800 -0.222 0.000 2.553 52 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 52 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 52 G C -0.780 174.211 174.900 0.152 0.000 1.195 52 G CA 0.870 46.037 45.100 0.111 0.000 0.779 52 G HN 0.338 nan 8.290 nan 0.000 0.577 53 P HA 0.007 nan 4.420 nan 0.000 0.218 53 P C 2.091 179.486 177.300 0.158 0.000 1.149 53 P CA 0.579 63.786 63.100 0.178 0.000 0.817 53 P CB -0.022 31.797 31.700 0.198 0.000 0.785 54 V N -0.366 119.655 119.914 0.178 0.000 2.295 54 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 54 V C 2.336 178.525 176.094 0.159 0.000 1.049 54 V CA 1.568 64.002 62.300 0.223 0.000 1.024 54 V CB -1.189 30.833 31.823 0.332 0.000 0.648 54 V HN 0.070 nan 8.190 nan 0.000 0.447 55 L N 0.230 121.534 121.223 0.135 0.000 2.046 55 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 55 L C 2.671 179.374 176.870 -0.277 0.000 1.077 55 L CA 2.433 57.236 54.840 -0.061 0.000 0.747 55 L CB -0.906 41.092 42.059 -0.102 0.000 0.896 55 L HN 0.360 nan 8.230 nan 0.000 0.432 56 S N -0.600 114.935 115.700 -0.276 0.000 2.359 56 S HA -0.291 4.178 4.470 -0.000 0.000 0.224 56 S C 2.355 176.962 174.600 0.011 0.000 1.035 56 S CA 1.688 59.799 58.200 -0.149 0.000 1.018 56 S CB -0.442 62.862 63.200 0.174 0.000 0.876 56 S HN 0.573 nan 8.310 nan 0.000 0.448 57 R N -1.057 119.483 120.500 0.068 0.000 2.081 57 R HA -0.084 4.255 4.340 -0.000 0.000 0.235 57 R C 2.190 178.531 176.300 0.069 0.000 1.131 57 R CA 1.701 57.850 56.100 0.081 0.000 0.960 57 R CB -0.588 29.778 30.300 0.110 0.000 0.856 57 R HN 0.547 nan 8.270 nan 0.000 0.436 58 F N 0.738 120.645 119.950 -0.070 0.000 2.134 58 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 58 F C 2.038 177.747 175.800 -0.150 0.000 1.097 58 F CA 1.338 59.275 58.000 -0.105 0.000 1.264 58 F CB -0.236 38.689 39.000 -0.125 0.000 1.001 58 F HN -0.203 nan 8.300 nan 0.000 0.479 59 V N 0.046 119.954 119.914 -0.010 0.000 2.332 59 V HA -0.328 3.791 4.120 -0.000 0.000 0.248 59 V C 2.311 178.334 176.094 -0.119 0.000 1.055 59 V CA 2.164 64.411 62.300 -0.090 0.000 1.038 59 V CB -0.751 31.057 31.823 -0.025 0.000 0.651 59 V HN 0.341 nan 8.190 nan 0.000 0.450 60 Q N 0.440 120.207 119.800 -0.055 0.000 2.167 60 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 60 Q C 2.189 178.118 176.000 -0.119 0.000 0.970 60 Q CA 1.814 57.588 55.803 -0.048 0.000 0.855 60 Q CB -0.399 28.343 28.738 0.005 0.000 0.911 60 Q HN 0.619 nan 8.270 nan 0.000 0.438 61 K N -0.911 119.378 120.400 -0.184 0.000 2.057 61 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 61 K C 1.784 178.183 176.600 -0.335 0.000 1.049 61 K CA 1.495 57.637 56.287 -0.242 0.000 0.931 61 K CB -0.063 32.257 32.500 -0.299 0.000 0.714 61 K HN 0.148 nan 8.250 nan 0.000 0.440 62 V N 1.849 121.451 119.914 -0.521 0.000 2.343 62 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 62 V C 2.327 178.228 176.094 -0.322 0.000 1.051 62 V CA 1.574 63.496 62.300 -0.630 0.000 1.036 62 V CB -0.349 30.939 31.823 -0.892 0.000 0.654 62 V HN 0.325 nan 8.190 nan 0.000 0.451 63 L N -0.275 120.822 121.223 -0.210 0.000 2.046 63 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 63 L C 2.373 179.193 176.870 -0.083 0.000 1.077 63 L CA 1.626 56.401 54.840 -0.108 0.000 0.747 63 L CB -0.782 41.242 42.059 -0.059 0.000 0.896 63 L HN 0.330 nan 8.230 nan 0.000 0.432 64 D N -0.280 120.066 120.400 -0.091 0.000 2.144 64 D HA -0.210 4.429 4.640 -0.000 0.000 0.199 64 D C 2.065 178.331 176.300 -0.056 0.000 0.984 64 D CA 1.119 55.082 54.000 -0.061 0.000 0.834 64 D CB 0.010 40.775 40.800 -0.058 0.000 0.955 64 D HN 0.377 nan 8.370 nan 0.000 0.465 65 E N -0.120 120.031 120.200 -0.081 0.000 2.152 65 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 65 E C 1.612 178.204 176.600 -0.013 0.000 0.983 65 E CA 1.387 57.760 56.400 -0.044 0.000 0.818 65 E CB 0.209 29.879 29.700 -0.050 0.000 0.758 65 E HN 0.339 nan 8.360 nan 0.000 0.467 66 T N -3.806 110.733 114.554 -0.025 0.000 3.057 66 T HA 0.228 4.578 4.350 -0.000 0.000 0.254 66 T C 1.537 176.238 174.700 0.002 0.000 1.094 66 T CA 0.572 62.679 62.100 0.012 0.000 1.088 66 T CB 0.480 69.367 68.868 0.030 0.000 0.934 66 T HN 0.285 nan 8.240 nan 0.000 0.497 67 G N 1.590 110.382 108.800 -0.013 0.000 2.168 67 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.263 67 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.263 67 G C 0.336 175.232 174.900 -0.008 0.000 0.977 67 G CA 0.089 45.183 45.100 -0.010 0.000 0.659 67 G HN 1.189 nan 8.290 nan 0.000 0.533 68 A N -0.571 122.244 122.820 -0.007 0.000 2.366 68 A HA 0.698 5.018 4.320 -0.000 0.000 0.249 68 A C 1.448 179.029 177.584 -0.004 0.000 1.084 68 A CA 0.685 52.721 52.037 -0.000 0.000 0.794 68 A CB 0.481 19.487 19.000 0.011 0.000 1.034 68 A HN 0.105 nan 8.150 nan 0.000 0.491 69 K N 0.282 120.682 120.400 0.001 0.000 2.186 69 K HA 0.087 4.407 4.320 -0.000 0.000 0.202 69 K C 0.151 176.755 176.600 0.006 0.000 1.052 69 K CA 1.337 57.625 56.287 0.001 0.000 0.965 69 K CB -0.068 32.432 32.500 0.000 0.000 0.746 69 K HN 0.686 nan 8.250 nan 0.000 0.457 70 K N 0.051 120.458 120.400 0.012 0.000 2.512 70 K HA 0.333 4.653 4.320 -0.000 0.000 0.263 70 K C -0.757 175.862 176.600 0.031 0.000 0.966 70 K CA -0.784 55.516 56.287 0.021 0.000 0.851 70 K CB 2.857 35.368 32.500 0.018 0.000 1.395 70 K HN -0.159 nan 8.250 nan 0.000 0.440 71 V N -1.911 118.028 119.914 0.042 0.000 2.966 71 V HA 0.539 4.659 4.120 -0.000 0.000 0.317 71 V C -0.587 175.543 176.094 0.060 0.000 1.070 71 V CA -0.713 61.619 62.300 0.052 0.000 1.008 71 V CB 1.607 33.456 31.823 0.043 0.000 1.070 71 V HN 0.581 nan 8.190 nan 0.000 0.457 72 D N 1.311 121.756 120.400 0.074 0.000 2.217 72 D HA 0.679 5.319 4.640 -0.000 0.000 0.248 72 D C -0.536 175.787 176.300 0.038 0.000 1.008 72 D CA -0.015 54.019 54.000 0.056 0.000 0.914 72 D CB 2.122 42.974 40.800 0.088 0.000 1.182 72 D HN 0.610 nan 8.370 nan 0.000 0.451 73 I N 0.792 121.371 120.570 0.015 0.000 2.545 73 I HA 0.284 4.453 4.170 -0.000 0.000 0.292 73 I C -0.706 175.397 176.117 -0.024 0.000 1.040 73 I CA -0.997 60.303 61.300 -0.001 0.000 1.068 73 I CB 2.248 40.273 38.000 0.041 0.000 1.251 73 I HN -0.100 nan 8.210 nan 0.000 0.424 74 V N 5.150 125.015 119.914 -0.082 0.000 2.409 74 V HA 0.745 4.864 4.120 -0.000 0.000 0.291 74 V C -0.023 176.047 176.094 -0.040 0.000 1.020 74 V CA -0.431 61.832 62.300 -0.062 0.000 0.848 74 V CB 1.392 33.150 31.823 -0.108 0.000 0.990 74 V HN 0.815 nan 8.190 nan 0.000 0.430 75 A N 3.585 126.464 122.820 0.099 0.000 2.371 75 A HA 0.697 5.017 4.320 -0.000 0.000 0.311 75 A C -0.893 176.863 177.584 0.285 0.000 1.068 75 A CA -0.576 51.568 52.037 0.179 0.000 0.744 75 A CB 1.148 20.222 19.000 0.123 0.000 1.239 75 A HN 0.943 nan 8.150 nan 0.000 0.435 76 H N 2.283 121.496 119.070 0.239 0.000 2.457 76 H HA 0.524 5.080 4.556 -0.001 0.000 0.335 76 H C 0.910 176.285 175.328 0.078 0.000 1.115 76 H CA 0.633 56.741 56.048 0.100 0.000 1.219 76 H CB 1.251 31.007 29.762 -0.010 0.000 1.471 76 H HN 1.490 nan 8.280 nan 0.000 0.491 77 S N 3.318 118.839 115.700 -0.299 0.000 4.064 77 S HA -0.400 4.070 4.470 -0.000 0.000 0.625 77 S C 1.305 175.849 174.600 -0.094 0.000 2.010 77 S CA 1.177 59.237 58.200 -0.233 0.000 4.186 77 S CB -1.127 61.820 63.200 -0.421 0.000 0.211 77 S HN 0.711 nan 8.310 nan 0.000 0.605 78 M N 3.447 122.991 119.600 -0.093 0.000 2.358 78 M HA 0.176 4.656 4.480 -0.000 0.000 0.264 78 M C 2.079 178.329 176.300 -0.082 0.000 1.064 78 M CA 2.346 57.587 55.300 -0.100 0.000 1.093 78 M CB -1.348 31.173 32.600 -0.132 0.000 1.401 78 M HN 0.803 nan 8.290 nan 0.000 0.440 79 G N -0.929 107.861 108.800 -0.016 0.000 2.450 79 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 79 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 79 G C 1.478 176.408 174.900 0.050 0.000 1.130 79 G CA 0.753 45.880 45.100 0.046 0.000 0.760 79 G HN 0.621 nan 8.290 nan 0.000 0.557 80 G N 0.966 109.793 108.800 0.045 0.000 2.402 80 G HA2 0.090 4.050 3.960 -0.000 0.000 0.216 80 G HA3 0.090 4.050 3.960 -0.000 0.000 0.216 80 G C 2.038 176.967 174.900 0.047 0.000 1.162 80 G CA 1.396 46.535 45.100 0.065 0.000 0.777 80 G HN 0.598 nan 8.290 nan 0.000 0.539 81 A N 1.451 124.269 122.820 -0.004 0.000 1.902 81 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 81 A C 2.159 179.751 177.584 0.013 0.000 1.181 81 A CA 1.841 53.871 52.037 -0.011 0.000 0.623 81 A CB -0.674 18.286 19.000 -0.066 0.000 0.818 81 A HN 0.513 nan 8.150 nan 0.000 0.443 82 N N -0.853 117.818 118.700 -0.048 0.000 2.166 82 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 82 N C 1.641 177.222 175.510 0.118 0.000 1.019 82 N CA 1.641 54.652 53.050 -0.066 0.000 0.856 82 N CB -0.286 38.056 38.487 -0.242 0.000 0.993 82 N HN 0.447 nan 8.380 nan 0.000 0.426 83 T N 1.400 116.037 114.554 0.139 0.000 2.708 83 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 83 T C 1.987 176.842 174.700 0.258 0.000 1.037 83 T CA 0.800 63.037 62.100 0.229 0.000 1.146 83 T CB -0.270 68.710 68.868 0.186 0.000 0.865 83 T HN 0.125 nan 8.240 nan 0.000 0.435 84 L N -0.352 120.988 121.223 0.195 0.000 2.083 84 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 84 L C 2.318 179.286 176.870 0.164 0.000 1.083 84 L CA 1.388 56.326 54.840 0.165 0.000 0.752 84 L CB -0.549 41.572 42.059 0.104 0.000 0.899 84 L HN 0.285 nan 8.230 nan 0.000 0.433 85 Y N -0.692 119.648 120.300 0.066 0.000 2.200 85 Y HA -0.359 4.191 4.550 -0.000 0.000 0.290 85 Y C 2.665 178.632 175.900 0.111 0.000 1.137 85 Y CA 1.633 59.769 58.100 0.060 0.000 1.163 85 Y CB -0.344 38.134 38.460 0.030 0.000 0.988 85 Y HN 0.182 nan 8.280 nan 0.000 0.518 86 Y N 0.557 120.961 120.300 0.172 0.000 2.114 86 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 86 Y C 1.991 177.897 175.900 0.009 0.000 1.165 86 Y CA 1.952 60.105 58.100 0.089 0.000 1.148 86 Y CB -0.812 37.720 38.460 0.119 0.000 0.972 86 Y HN 0.213 nan 8.280 nan 0.000 0.504 87 I N 0.109 120.592 120.570 -0.145 0.000 2.252 87 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 87 I C 2.634 178.650 176.117 -0.167 0.000 1.102 87 I CA 1.709 62.869 61.300 -0.232 0.000 1.385 87 I CB -0.416 37.554 38.000 -0.051 0.000 1.064 87 I HN 0.133 nan 8.210 nan 0.000 0.414 88 K N 0.936 121.263 120.400 -0.123 0.000 2.007 88 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 88 K C 1.579 178.058 176.600 -0.202 0.000 1.047 88 K CA 1.837 58.045 56.287 -0.133 0.000 0.937 88 K CB 0.081 32.521 32.500 -0.100 0.000 0.718 88 K HN 0.209 nan 8.250 nan 0.000 0.438 89 N N -0.583 117.910 118.700 -0.346 0.000 2.368 89 N HA 0.159 4.899 4.740 -0.000 0.000 0.178 89 N C 0.391 175.738 175.510 -0.272 0.000 1.076 89 N CA 0.162 52.968 53.050 -0.407 0.000 0.889 89 N CB 0.513 38.449 38.487 -0.919 0.000 1.040 89 N HN 0.033 nan 8.380 nan 0.000 0.463 90 L N -0.326 120.773 121.223 -0.207 0.000 2.790 90 L HA 0.324 4.664 4.340 -0.000 0.000 0.219 90 L C 0.400 177.213 176.870 -0.095 0.000 2.006 90 L CA -0.576 54.233 54.840 -0.052 0.000 2.500 90 L CB 0.133 42.280 42.059 0.148 0.000 2.732 90 L HN 0.066 nan 8.230 nan 0.000 0.605 91 D N -0.556 119.813 120.400 -0.052 0.000 2.388 91 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 91 D C 1.235 177.363 176.300 -0.287 0.000 1.133 91 D CA 0.240 54.186 54.000 -0.090 0.000 0.831 91 D CB 0.286 41.113 40.800 0.045 0.000 0.962 91 D HN 0.564 nan 8.370 nan 0.000 0.502 92 G N 0.672 108.981 108.800 -0.817 0.000 2.744 92 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.211 92 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.211 92 G C 1.481 176.107 174.900 -0.457 0.000 1.143 92 G CA 0.341 44.748 45.100 -1.156 0.000 0.788 92 G HN 0.387 nan 8.290 nan 0.000 0.534 93 G N 1.072 109.701 108.800 -0.286 0.000 2.470 93 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 93 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 93 G C 1.158 175.999 174.900 -0.098 0.000 1.121 93 G CA 0.920 45.927 45.100 -0.155 0.000 0.766 93 G HN 0.707 nan 8.290 nan 0.000 0.553 94 N N -1.621 117.026 118.700 -0.088 0.000 2.299 94 N HA 0.228 4.967 4.740 -0.000 0.000 0.246 94 N C 0.826 176.317 175.510 -0.032 0.000 1.254 94 N CA -0.335 52.686 53.050 -0.048 0.000 0.879 94 N CB 0.356 38.823 38.487 -0.033 0.000 1.214 94 N HN 0.094 nan 8.380 nan 0.000 0.510 95 K N 0.483 120.859 120.400 -0.040 0.000 2.374 95 K HA 0.239 4.558 4.320 -0.000 0.000 0.202 95 K C -0.596 176.028 176.600 0.039 0.000 1.040 95 K CA 0.006 56.302 56.287 0.015 0.000 1.085 95 K CB 1.539 34.080 32.500 0.068 0.000 0.873 95 K HN -0.003 nan 8.250 nan 0.000 0.539 96 V N 0.357 120.274 119.914 0.005 0.000 2.656 96 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 96 V C 0.146 176.224 176.094 -0.027 0.000 1.051 96 V CA -0.527 61.781 62.300 0.014 0.000 0.893 96 V CB 1.651 33.484 31.823 0.017 0.000 0.999 96 V HN 0.143 nan 8.190 nan 0.000 0.426 97 A N 3.686 126.492 122.820 -0.023 0.000 2.010 97 A HA 0.401 4.721 4.320 -0.000 0.000 0.210 97 A C 0.677 178.213 177.584 -0.080 0.000 1.479 97 A CA 0.217 52.233 52.037 -0.036 0.000 0.748 97 A CB 0.125 19.126 19.000 0.002 0.000 1.125 97 A HN 0.677 nan 8.150 nan 0.000 0.522 98 N N 0.051 118.719 118.700 -0.052 0.000 2.372 98 N HA 0.517 5.257 4.740 -0.000 0.000 0.291 98 N C -1.531 173.916 175.510 -0.104 0.000 1.024 98 N CA -0.064 52.940 53.050 -0.077 0.000 0.873 98 N CB 2.215 40.707 38.487 0.008 0.000 1.206 98 N HN 0.045 nan 8.380 nan 0.000 0.486 99 V N 2.069 121.868 119.914 -0.193 0.000 2.487 99 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 99 V C -0.189 175.899 176.094 -0.008 0.000 1.028 99 V CA -0.754 61.472 62.300 -0.124 0.000 0.860 99 V CB 1.990 33.673 31.823 -0.234 0.000 0.991 99 V HN 0.311 nan 8.190 nan 0.000 0.427 100 V N 4.112 124.045 119.914 0.032 0.000 2.409 100 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 100 V C 0.251 176.401 176.094 0.093 0.000 1.020 100 V CA -0.443 61.893 62.300 0.061 0.000 0.848 100 V CB 2.049 33.885 31.823 0.022 0.000 0.990 100 V HN 1.004 nan 8.190 nan 0.000 0.430 101 T N 3.216 117.845 114.554 0.126 0.000 2.888 101 T HA 0.820 5.170 4.350 -0.000 0.000 0.284 101 T C -0.755 174.022 174.700 0.129 0.000 1.017 101 T CA -0.739 61.442 62.100 0.134 0.000 1.022 101 T CB 1.558 70.509 68.868 0.139 0.000 1.013 101 T HN 0.369 nan 8.240 nan 0.000 0.465 102 L N 2.306 123.618 121.223 0.149 0.000 2.345 102 L HA 0.607 4.947 4.340 -0.000 0.000 0.274 102 L C 1.172 178.146 176.870 0.173 0.000 0.999 102 L CA -0.932 53.998 54.840 0.150 0.000 0.849 102 L CB 1.177 43.322 42.059 0.144 0.000 1.220 102 L HN 1.173 nan 8.230 nan 0.000 0.422 103 G N 2.192 111.095 108.800 0.171 0.000 2.341 103 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.292 103 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.292 103 G C 0.572 175.538 174.900 0.110 0.000 1.021 103 G CA 0.199 45.409 45.100 0.184 0.000 0.905 103 G HN 0.923 nan 8.290 nan 0.000 0.508 104 G N -0.663 108.183 108.800 0.077 0.000 2.398 104 G HA2 0.600 4.559 3.960 -0.000 0.000 0.246 104 G HA3 0.600 4.559 3.960 -0.000 0.000 0.246 104 G C 0.791 175.667 174.900 -0.041 0.000 1.289 104 G CA 0.422 45.536 45.100 0.024 0.000 0.869 104 G HN 1.612 nan 8.290 nan 0.000 0.543 105 A N 2.836 125.615 122.820 -0.068 0.000 3.033 105 A HA 0.172 4.492 4.320 -0.000 0.000 0.250 105 A C 1.603 179.124 177.584 -0.105 0.000 1.633 105 A CA -0.465 51.501 52.037 -0.119 0.000 1.290 105 A CB -0.453 18.473 19.000 -0.124 0.000 1.048 105 A HN 0.611 nan 8.150 nan 0.000 0.648 106 N N 0.903 119.547 118.700 -0.094 0.000 2.188 106 N HA -0.110 4.629 4.740 -0.000 0.000 0.184 106 N C 1.431 176.901 175.510 -0.067 0.000 1.018 106 N CA 1.024 54.038 53.050 -0.060 0.000 0.858 106 N CB -0.168 38.289 38.487 -0.050 0.000 0.989 106 N HN 0.607 nan 8.380 nan 0.000 0.426 107 R N 0.659 121.100 120.500 -0.099 0.000 2.339 107 R HA 0.156 4.495 4.340 -0.000 0.000 0.199 107 R C 1.617 177.889 176.300 -0.047 0.000 1.018 107 R CA 0.039 56.098 56.100 -0.067 0.000 1.036 107 R CB -0.127 30.131 30.300 -0.071 0.000 0.899 107 R HN 0.239 nan 8.270 nan 0.000 0.473 108 L N -0.473 120.713 121.223 -0.061 0.000 2.362 108 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 108 L C 1.478 178.342 176.870 -0.009 0.000 1.134 108 L CA 1.067 55.881 54.840 -0.043 0.000 0.807 108 L CB -0.176 41.842 42.059 -0.069 0.000 0.927 108 L HN 0.176 nan 8.230 nan 0.000 0.447 109 T N -3.005 111.552 114.554 0.005 0.000 3.087 109 T HA 0.061 4.410 4.350 -0.000 0.000 0.237 109 T C 0.727 175.445 174.700 0.031 0.000 0.990 109 T CA 0.589 62.720 62.100 0.051 0.000 1.160 109 T CB 0.636 69.555 68.868 0.086 0.000 0.923 109 T HN 0.198 nan 8.240 nan 0.000 0.442 110 T N -0.767 113.788 114.554 0.001 0.000 2.840 110 T HA 0.527 4.877 4.350 -0.000 0.000 0.317 110 T C 0.041 174.717 174.700 -0.040 0.000 1.401 110 T CA -0.045 62.045 62.100 -0.017 0.000 1.028 110 T CB 1.483 70.337 68.868 -0.024 0.000 1.317 110 T HN 0.116 nan 8.240 nan 0.000 0.495 111 G N 1.535 110.311 108.800 -0.040 0.000 3.126 111 G HA2 0.238 4.197 3.960 -0.000 0.000 0.224 111 G HA3 0.238 4.197 3.960 -0.000 0.000 0.224 111 G C 0.330 175.187 174.900 -0.073 0.000 1.142 111 G CA 0.023 45.095 45.100 -0.047 0.000 0.759 111 G HN 0.498 nan 8.290 nan 0.000 0.550 112 K N 1.104 121.448 120.400 -0.093 0.000 2.207 112 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 112 K C -0.494 175.962 176.600 -0.240 0.000 0.941 112 K CA -0.724 55.490 56.287 -0.122 0.000 0.825 112 K CB 1.875 34.327 32.500 -0.080 0.000 1.119 112 K HN -0.026 nan 8.250 nan 0.000 0.430 113 A N 5.974 128.604 122.820 -0.316 0.000 2.655 113 A HA 0.174 4.493 4.320 -0.000 0.000 0.297 113 A C 0.296 177.696 177.584 -0.306 0.000 1.461 113 A CA -0.163 51.478 52.037 -0.660 0.000 1.146 113 A CB -0.842 17.878 19.000 -0.466 0.000 1.108 113 A HN 0.663 nan 8.150 nan 0.000 0.550 114 L N 4.683 125.767 121.223 -0.232 0.000 2.513 114 L HA 0.096 4.435 4.340 -0.000 0.000 0.272 114 L C -0.859 176.118 176.870 0.178 0.000 1.187 114 L CA -1.172 53.682 54.840 0.023 0.000 0.895 114 L CB 0.718 42.807 42.059 0.050 0.000 1.147 114 L HN 0.536 nan 8.230 nan 0.000 0.483 115 P HA -0.027 nan 4.420 nan 0.000 0.225 115 P C 0.793 178.137 177.300 0.074 0.000 1.156 115 P CA 1.072 64.237 63.100 0.109 0.000 0.787 115 P CB 0.351 32.084 31.700 0.055 0.000 0.802 116 G N 0.019 108.847 108.800 0.046 0.000 2.741 116 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.222 116 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.222 116 G C 0.459 175.353 174.900 -0.010 0.000 1.364 116 G CA 0.305 45.405 45.100 0.000 0.000 0.866 116 G HN 0.327 nan 8.290 nan 0.000 0.555 117 T N -2.768 111.771 114.554 -0.025 0.000 3.084 117 T HA 0.357 4.707 4.350 -0.000 0.000 0.270 117 T C 0.322 175.012 174.700 -0.017 0.000 1.008 117 T CA 0.916 63.002 62.100 -0.023 0.000 0.900 117 T CB 0.499 69.347 68.868 -0.034 0.000 1.084 117 T HN 0.729 nan 8.240 nan 0.000 0.538 118 D N 3.685 124.077 120.400 -0.014 0.000 2.358 118 D HA 0.143 4.783 4.640 -0.000 0.000 0.258 118 D C -1.117 175.180 176.300 -0.005 0.000 1.223 118 D CA -1.989 52.005 54.000 -0.010 0.000 0.886 118 D CB 1.802 42.596 40.800 -0.010 0.000 1.120 118 D HN 0.091 nan 8.370 nan 0.000 0.482 119 P HA -0.029 nan 4.420 nan 0.000 0.230 119 P C 0.383 177.683 177.300 0.001 0.000 1.158 119 P CA 0.466 63.565 63.100 -0.002 0.000 0.769 119 P CB 0.570 32.269 31.700 -0.003 0.000 0.807 120 N N -0.820 117.881 118.700 0.000 0.000 2.250 120 N HA 0.043 4.782 4.740 -0.000 0.000 0.190 120 N C 0.260 175.772 175.510 0.004 0.000 1.116 120 N CA 0.393 53.444 53.050 0.002 0.000 0.881 120 N CB 0.564 39.051 38.487 0.000 0.000 1.006 120 N HN 0.202 nan 8.380 nan 0.000 0.491 121 Q N 0.913 120.716 119.800 0.004 0.000 2.313 121 Q HA 0.270 4.609 4.340 -0.000 0.000 0.255 121 Q C -1.647 174.358 176.000 0.008 0.000 0.944 121 Q CA -0.423 55.384 55.803 0.006 0.000 0.881 121 Q CB 1.274 30.013 28.738 0.002 0.000 1.375 121 Q HN -0.168 nan 8.270 nan 0.000 0.422 122 K N 3.230 123.642 120.400 0.019 0.000 2.295 122 K HA 0.378 4.697 4.320 -0.000 0.000 0.270 122 K C -0.072 176.537 176.600 0.015 0.000 1.011 122 K CA -0.347 55.959 56.287 0.032 0.000 0.953 122 K CB 0.621 33.157 32.500 0.060 0.000 0.956 122 K HN 0.605 nan 8.250 nan 0.000 0.477 123 I N 3.334 123.910 120.570 0.010 0.000 2.710 123 I HA -0.079 4.091 4.170 -0.000 0.000 0.286 123 I C 0.062 176.095 176.117 -0.140 0.000 1.181 123 I CA 0.278 61.513 61.300 -0.109 0.000 1.430 123 I CB 0.065 37.970 38.000 -0.158 0.000 1.367 123 I HN 0.254 nan 8.210 nan 0.000 0.577 124 L N 7.122 128.210 121.223 -0.225 0.000 2.317 124 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 124 L C -1.054 175.663 176.870 -0.255 0.000 1.024 124 L CA -0.685 54.091 54.840 -0.106 0.000 0.810 124 L CB 1.094 43.137 42.059 -0.027 0.000 1.240 124 L HN 0.418 nan 8.230 nan 0.000 0.427 125 Y N 0.235 120.560 120.300 0.041 0.000 2.425 125 Y HA 0.450 4.999 4.550 -0.000 0.000 0.344 125 Y C 0.008 175.936 175.900 0.046 0.000 0.969 125 Y CA -0.738 57.389 58.100 0.045 0.000 1.052 125 Y CB 2.508 40.995 38.460 0.044 0.000 1.215 125 Y HN 0.359 nan 8.280 nan 0.000 0.451 126 T N 1.734 116.404 114.554 0.194 0.000 2.815 126 T HA 0.280 4.630 4.350 -0.000 0.000 0.289 126 T C -0.685 174.103 174.700 0.148 0.000 1.000 126 T CA -0.781 61.398 62.100 0.133 0.000 0.958 126 T CB 1.048 69.960 68.868 0.074 0.000 0.944 126 T HN 0.498 nan 8.240 nan 0.000 0.442 127 S N 4.164 119.959 115.700 0.159 0.000 2.420 127 S HA 0.587 5.057 4.470 -0.000 0.000 0.313 127 S C -0.171 174.532 174.600 0.170 0.000 1.079 127 S CA -0.730 57.588 58.200 0.196 0.000 1.104 127 S CB -0.272 63.066 63.200 0.230 0.000 0.969 127 S HN 0.563 nan 8.310 nan 0.000 0.471 128 I N 6.571 127.205 120.570 0.107 0.000 2.359 128 I HA 0.502 4.671 4.170 -0.000 0.000 0.294 128 I C -0.765 175.385 176.117 0.054 0.000 0.987 128 I CA -0.887 60.385 61.300 -0.047 0.000 1.225 128 I CB 1.049 39.019 38.000 -0.051 0.000 1.366 128 I HN 0.715 nan 8.210 nan 0.000 0.466 129 Y N 2.750 123.039 120.300 -0.017 0.000 2.609 129 Y HA 0.682 5.231 4.550 -0.001 0.000 0.336 129 Y C -0.745 175.133 175.900 -0.036 0.000 1.129 129 Y CA -1.273 56.823 58.100 -0.006 0.000 1.040 129 Y CB 1.325 39.785 38.460 0.001 0.000 1.310 129 Y HN 0.384 nan 8.280 nan 0.000 0.460 130 S N 0.428 116.218 115.700 0.149 0.000 2.482 130 S HA 0.370 4.840 4.470 -0.000 0.000 0.303 130 S C 0.679 175.358 174.600 0.132 0.000 1.091 130 S CA -0.087 58.144 58.200 0.052 0.000 1.057 130 S CB 1.069 64.300 63.200 0.051 0.000 1.031 130 S HN 1.097 nan 8.310 nan 0.000 0.485 131 S N 3.703 119.479 115.700 0.125 0.000 2.507 131 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 131 S C 1.475 176.165 174.600 0.150 0.000 0.988 131 S CA 0.619 58.936 58.200 0.196 0.000 0.944 131 S CB -0.338 63.056 63.200 0.323 0.000 0.762 131 S HN 0.904 nan 8.310 nan 0.000 0.526 132 A N 0.938 123.833 122.820 0.126 0.000 2.251 132 A HA 0.194 4.513 4.320 -0.000 0.000 0.209 132 A C 0.761 178.397 177.584 0.088 0.000 1.187 132 A CA -0.037 52.058 52.037 0.097 0.000 0.823 132 A CB -0.255 18.797 19.000 0.086 0.000 0.846 132 A HN 0.449 nan 8.150 nan 0.000 0.486 133 D N 0.440 120.902 120.400 0.102 0.000 2.358 133 D HA 0.144 4.784 4.640 -0.000 0.000 0.258 133 D C 0.587 176.912 176.300 0.042 0.000 1.223 133 D CA 0.080 54.140 54.000 0.100 0.000 0.886 133 D CB 0.534 41.418 40.800 0.140 0.000 1.120 133 D HN 0.082 nan 8.370 nan 0.000 0.482 134 M N 4.272 123.884 119.600 0.019 0.000 2.383 134 M HA 0.155 4.634 4.480 -0.000 0.000 0.247 134 M C 1.124 177.380 176.300 -0.074 0.000 1.117 134 M CA -0.041 55.252 55.300 -0.012 0.000 0.995 134 M CB 0.134 32.737 32.600 0.005 0.000 1.480 134 M HN 0.484 nan 8.290 nan 0.000 0.485 135 I N -1.304 119.164 120.570 -0.169 0.000 3.443 135 I HA 0.094 4.264 4.170 -0.000 0.000 0.277 135 I C 0.322 176.229 176.117 -0.351 0.000 1.169 135 I CA 0.377 61.491 61.300 -0.310 0.000 1.419 135 I CB 0.720 38.386 38.000 -0.556 0.000 1.331 135 I HN -0.242 nan 8.210 nan 0.000 0.458 136 V N 3.861 123.538 119.914 -0.395 0.000 2.334 136 V HA 0.297 4.417 4.120 -0.000 0.000 0.281 136 V C 0.230 176.225 176.094 -0.165 0.000 1.016 136 V CA -0.663 61.479 62.300 -0.263 0.000 0.832 136 V CB 1.271 32.963 31.823 -0.218 0.000 0.999 136 V HN 0.159 nan 8.190 nan 0.000 0.439 137 M N 3.234 122.728 119.600 -0.176 0.000 2.250 137 M HA 0.116 4.596 4.480 -0.000 0.000 0.337 137 M C 1.502 177.671 176.300 -0.219 0.000 1.161 137 M CA 0.662 55.888 55.300 -0.124 0.000 1.088 137 M CB -0.596 31.992 32.600 -0.020 0.000 1.639 137 M HN 0.613 nan 8.290 nan 0.000 0.447 138 N N 1.475 120.107 118.700 -0.114 0.000 2.223 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.185 138 N C 1.416 176.707 175.510 -0.366 0.000 1.016 138 N CA 1.262 54.147 53.050 -0.276 0.000 0.863 138 N CB -0.244 38.156 38.487 -0.145 0.000 0.983 138 N HN 0.722 nan 8.380 nan 0.000 0.429 139 Y N 0.436 120.617 120.300 -0.199 0.000 2.333 139 Y HA -0.021 4.528 4.550 -0.001 0.000 0.290 139 Y C 1.680 177.479 175.900 -0.169 0.000 1.144 139 Y CA 0.685 58.681 58.100 -0.173 0.000 1.228 139 Y CB -0.550 37.850 38.460 -0.101 0.000 0.985 139 Y HN -0.022 nan 8.280 nan 0.000 0.542 140 L N -0.195 120.514 121.223 -0.857 0.000 2.313 140 L HA -0.069 4.270 4.340 -0.000 0.000 0.214 140 L C 2.191 178.859 176.870 -0.335 0.000 1.119 140 L CA 1.027 55.498 54.840 -0.614 0.000 0.809 140 L CB -0.350 41.352 42.059 -0.595 0.000 0.933 140 L HN 0.219 nan 8.230 nan 0.000 0.449 141 S N -1.173 114.316 115.700 -0.351 0.000 2.439 141 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 141 S C 0.828 175.300 174.600 -0.214 0.000 1.029 141 S CA -0.024 58.027 58.200 -0.248 0.000 0.946 141 S CB 0.043 63.094 63.200 -0.247 0.000 0.797 141 S HN 0.287 nan 8.310 nan 0.000 0.504 142 R N 1.394 121.697 120.500 -0.328 0.000 2.484 142 R HA 0.248 4.588 4.340 -0.000 0.000 0.293 142 R C -0.845 175.407 176.300 -0.081 0.000 1.023 142 R CA 0.402 56.402 56.100 -0.165 0.000 1.037 142 R CB 0.119 30.323 30.300 -0.160 0.000 0.951 142 R HN 0.255 nan 8.270 nan 0.000 0.418 143 L N 3.034 124.232 121.223 -0.042 0.000 2.341 143 L HA 0.253 4.593 4.340 -0.000 0.000 0.278 143 L C -0.474 176.359 176.870 -0.062 0.000 1.005 143 L CA -1.080 53.710 54.840 -0.084 0.000 0.818 143 L CB 1.928 43.887 42.059 -0.168 0.000 1.259 143 L HN 0.464 nan 8.230 nan 0.000 0.418 144 D N 2.829 123.191 120.400 -0.064 0.000 2.412 144 D HA 0.294 4.933 4.640 -0.000 0.000 0.257 144 D C 1.073 177.345 176.300 -0.046 0.000 1.217 144 D CA 1.243 55.220 54.000 -0.039 0.000 0.897 144 D CB 1.178 41.958 40.800 -0.033 0.000 1.132 144 D HN 0.840 nan 8.370 nan 0.000 0.493 145 G N 1.218 110.011 108.800 -0.012 0.000 2.213 145 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.226 145 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.226 145 G C 0.539 175.461 174.900 0.036 0.000 0.992 145 G CA 0.096 45.201 45.100 0.008 0.000 0.632 145 G HN 0.843 nan 8.290 nan 0.000 0.511 146 A N 0.057 122.890 122.820 0.021 0.000 2.272 146 A HA 0.743 5.063 4.320 -0.000 0.000 0.275 146 A C 0.769 178.410 177.584 0.096 0.000 1.096 146 A CA 0.381 52.468 52.037 0.084 0.000 0.822 146 A CB 0.322 19.360 19.000 0.062 0.000 1.088 146 A HN 0.712 nan 8.150 nan 0.000 0.495 147 R N 1.661 122.231 120.500 0.117 0.000 2.309 147 R HA 0.060 4.400 4.340 -0.000 0.000 0.331 147 R C -1.020 175.338 176.300 0.097 0.000 1.116 147 R CA -0.182 55.971 56.100 0.089 0.000 0.970 147 R CB -0.313 30.032 30.300 0.075 0.000 1.024 147 R HN 0.698 nan 8.270 nan 0.000 0.472 148 N N 3.894 122.658 118.700 0.107 0.000 2.414 148 N HA 0.148 4.888 4.740 -0.000 0.000 0.256 148 N C -1.107 174.413 175.510 0.018 0.000 1.029 148 N CA -0.175 52.981 53.050 0.176 0.000 0.948 148 N CB 2.058 40.709 38.487 0.275 0.000 1.102 148 N HN 0.222 nan 8.380 nan 0.000 0.496 149 V N 2.496 122.295 119.914 -0.192 0.000 2.376 149 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 149 V C 0.114 175.750 176.094 -0.763 0.000 1.015 149 V CA -0.795 61.307 62.300 -0.329 0.000 0.834 149 V CB 1.781 33.484 31.823 -0.200 0.000 1.001 149 V HN 0.545 nan 8.190 nan 0.000 0.428 150 Q N 4.994 124.392 119.800 -0.669 0.000 2.278 150 Q HA 0.683 5.023 4.340 -0.000 0.000 0.257 150 Q C -0.624 175.043 176.000 -0.555 0.000 0.928 150 Q CA -0.428 54.938 55.803 -0.727 0.000 0.932 150 Q CB 1.580 30.127 28.738 -0.319 0.000 1.221 150 Q HN 0.891 nan 8.270 nan 0.000 0.434 151 I N -0.180 120.058 120.570 -0.553 0.000 3.237 151 I HA 0.622 4.791 4.170 -0.000 0.000 0.308 151 I C -1.129 174.585 176.117 -0.672 0.000 1.093 151 I CA -1.156 59.826 61.300 -0.530 0.000 1.001 151 I CB 1.977 39.821 38.000 -0.260 0.000 1.245 151 I HN 0.639 nan 8.210 nan 0.000 0.485 152 H N -0.470 118.590 119.070 -0.017 0.000 2.821 152 H HA 0.608 5.163 4.556 -0.000 0.000 0.373 152 H C 0.335 175.667 175.328 0.006 0.000 1.165 152 H CA -0.121 55.930 56.048 0.004 0.000 1.154 152 H CB 2.005 31.771 29.762 0.006 0.000 1.765 152 H HN 1.069 nan 8.280 nan 0.000 0.549 153 G N 0.662 109.545 108.800 0.137 0.000 2.143 153 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 153 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 153 G C -0.479 174.451 174.900 0.050 0.000 0.981 153 G CA 0.286 45.435 45.100 0.080 0.000 0.665 153 G HN 0.498 nan 8.290 nan 0.000 0.528 154 V N 0.368 120.309 119.914 0.045 0.000 2.540 154 V HA 0.809 4.929 4.120 -0.000 0.000 0.302 154 V C 0.985 177.111 176.094 0.053 0.000 1.035 154 V CA -0.194 62.125 62.300 0.031 0.000 0.873 154 V CB 1.601 33.426 31.823 0.003 0.000 0.992 154 V HN 0.701 nan 8.190 nan 0.000 0.428 155 G N 0.623 109.457 108.800 0.057 0.000 2.547 155 G HA2 0.307 4.267 3.960 -0.000 0.000 0.291 155 G HA3 0.307 4.267 3.960 -0.000 0.000 0.291 155 G C 0.572 175.546 174.900 0.123 0.000 1.211 155 G CA -0.036 45.117 45.100 0.090 0.000 0.950 155 G HN 0.874 nan 8.290 nan 0.000 0.504 156 H N -0.129 118.978 119.070 0.062 0.000 2.290 156 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 156 H C 2.370 177.801 175.328 0.171 0.000 1.087 156 H CA 1.759 57.869 56.048 0.104 0.000 1.291 156 H CB 0.098 29.899 29.762 0.065 0.000 1.369 156 H HN 0.227 nan 8.280 nan 0.000 0.492 157 I N 0.267 120.896 120.570 0.097 0.000 2.439 157 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 157 I C 2.652 178.743 176.117 -0.044 0.000 1.139 157 I CA 1.301 62.599 61.300 -0.002 0.000 1.438 157 I CB -1.716 36.316 38.000 0.052 0.000 1.085 157 I HN 0.465 nan 8.210 nan 0.000 0.427 158 G N 0.591 109.397 108.800 0.011 0.000 2.509 158 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 158 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 158 G C 1.747 176.629 174.900 -0.030 0.000 1.124 158 G CA 0.039 45.152 45.100 0.022 0.000 0.776 158 G HN 0.347 nan 8.290 nan 0.000 0.547 159 L N -0.217 120.953 121.223 -0.088 0.000 2.261 159 L HA -0.040 4.300 4.340 -0.000 0.000 0.216 159 L C 2.456 179.166 176.870 -0.266 0.000 1.114 159 L CA 0.517 55.272 54.840 -0.142 0.000 0.777 159 L CB -0.225 41.772 42.059 -0.104 0.000 0.910 159 L HN 0.227 nan 8.230 nan 0.000 0.440 160 L N -1.877 119.119 121.223 -0.378 0.000 2.492 160 L HA -0.079 4.261 4.340 -0.000 0.000 0.223 160 L C 0.180 176.573 176.870 -0.796 0.000 1.132 160 L CA 0.465 54.941 54.840 -0.607 0.000 0.850 160 L CB 0.063 41.682 42.059 -0.733 0.000 0.966 160 L HN 0.197 nan 8.230 nan 0.000 0.454 161 Y N -1.176 119.009 120.300 -0.191 0.000 2.555 161 Y HA 0.286 4.836 4.550 -0.000 0.000 0.317 161 Y C 0.158 175.985 175.900 -0.121 0.000 0.928 161 Y CA -0.465 57.553 58.100 -0.136 0.000 1.116 161 Y CB 1.166 39.563 38.460 -0.106 0.000 1.169 161 Y HN -0.147 nan 8.280 nan 0.000 0.627 162 S N -0.169 115.478 115.700 -0.089 0.000 2.561 162 S HA 0.320 4.790 4.470 -0.000 0.000 0.303 162 S C 1.011 175.520 174.600 -0.152 0.000 1.110 162 S CA -0.004 58.144 58.200 -0.088 0.000 1.034 162 S CB 1.058 64.204 63.200 -0.089 0.000 1.010 162 S HN 0.438 nan 8.310 nan 0.000 0.482 163 S N 4.341 119.973 115.700 -0.113 0.000 2.382 163 S HA -0.164 4.305 4.470 -0.000 0.000 0.228 163 S C 1.540 176.040 174.600 -0.167 0.000 1.027 163 S CA 0.914 59.026 58.200 -0.147 0.000 0.991 163 S CB -0.603 62.557 63.200 -0.067 0.000 0.823 163 S HN 0.831 nan 8.310 nan 0.000 0.469 164 Q N 0.488 120.216 119.800 -0.119 0.000 2.172 164 Q HA 0.025 4.364 4.340 -0.000 0.000 0.200 164 Q C 2.355 178.266 176.000 -0.148 0.000 0.964 164 Q CA 1.330 57.066 55.803 -0.112 0.000 0.855 164 Q CB -0.371 28.316 28.738 -0.085 0.000 0.918 164 Q HN 0.499 nan 8.270 nan 0.000 0.444 165 V N 1.645 121.458 119.914 -0.168 0.000 2.358 165 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 165 V C 1.746 177.689 176.094 -0.252 0.000 1.047 165 V CA 1.633 63.826 62.300 -0.178 0.000 1.035 165 V CB -0.558 31.164 31.823 -0.168 0.000 0.658 165 V HN 0.379 nan 8.190 nan 0.000 0.452 166 N N 0.513 118.973 118.700 -0.401 0.000 2.061 166 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 166 N C 2.105 177.280 175.510 -0.557 0.000 1.030 166 N CA 1.952 54.554 53.050 -0.747 0.000 0.856 166 N CB -0.591 37.056 38.487 -1.401 0.000 1.023 166 N HN 0.399 nan 8.380 nan 0.000 0.424 167 S N 0.941 116.445 115.700 -0.326 0.000 2.370 167 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 167 S C 2.104 176.686 174.600 -0.032 0.000 1.033 167 S CA 0.721 58.878 58.200 -0.072 0.000 1.011 167 S CB -0.252 62.927 63.200 -0.036 0.000 0.852 167 S HN 0.260 nan 8.310 nan 0.000 0.457 168 L N 0.687 121.861 121.223 -0.080 0.000 2.156 168 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 168 L C 2.120 178.968 176.870 -0.038 0.000 1.095 168 L CA 0.833 55.643 54.840 -0.049 0.000 0.770 168 L CB -0.475 41.541 42.059 -0.072 0.000 0.914 168 L HN 0.294 nan 8.230 nan 0.000 0.439 169 I N 0.011 120.534 120.570 -0.079 0.000 2.226 169 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 169 I C 2.704 178.789 176.117 -0.053 0.000 1.100 169 I CA 1.376 62.630 61.300 -0.077 0.000 1.374 169 I CB -0.310 37.611 38.000 -0.132 0.000 1.057 169 I HN 0.253 nan 8.210 nan 0.000 0.413 170 K N 1.314 121.715 120.400 0.003 0.000 2.057 170 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 170 K C 1.907 178.602 176.600 0.159 0.000 1.049 170 K CA 1.703 58.032 56.287 0.071 0.000 0.931 170 K CB -0.040 32.594 32.500 0.223 0.000 0.714 170 K HN 0.347 nan 8.250 nan 0.000 0.440 171 E N -0.579 119.686 120.200 0.110 0.000 2.077 171 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 171 E C 2.018 178.678 176.600 0.100 0.000 0.989 171 E CA 1.136 57.599 56.400 0.107 0.000 0.800 171 E CB -0.181 29.560 29.700 0.067 0.000 0.746 171 E HN 0.567 nan 8.360 nan 0.000 0.452 172 G N 1.067 109.908 108.800 0.069 0.000 2.402 172 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 172 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 172 G C 1.541 176.496 174.900 0.092 0.000 1.162 172 G CA 0.273 45.411 45.100 0.064 0.000 0.777 172 G HN 0.090 nan 8.290 nan 0.000 0.539 173 L N 0.475 121.768 121.223 0.118 0.000 2.275 173 L HA 0.035 4.375 4.340 -0.000 0.000 0.215 173 L C 1.699 178.766 176.870 0.328 0.000 1.119 173 L CA 0.399 55.366 54.840 0.212 0.000 0.790 173 L CB -0.199 41.972 42.059 0.187 0.000 0.919 173 L HN 0.113 nan 8.230 nan 0.000 0.443 174 N N 0.223 119.105 118.700 0.303 0.000 2.314 174 N HA 0.076 4.816 4.740 -0.000 0.000 0.200 174 N C 1.179 176.777 175.510 0.147 0.000 1.135 174 N CA 0.872 54.074 53.050 0.253 0.000 0.835 174 N CB 0.858 39.497 38.487 0.254 0.000 0.989 174 N HN 0.369 nan 8.380 nan 0.000 0.478 175 G N -0.861 108.011 108.800 0.121 0.000 2.163 175 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.213 175 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.213 175 G C 0.912 175.850 174.900 0.064 0.000 0.991 175 G CA 0.021 45.166 45.100 0.076 0.000 0.653 175 G HN 0.442 nan 8.290 nan 0.000 0.518 176 G N 0.350 109.193 108.800 0.072 0.000 2.985 176 G HA2 0.495 4.455 3.960 -0.000 0.000 0.209 176 G HA3 0.495 4.455 3.960 -0.000 0.000 0.209 176 G C 1.060 175.995 174.900 0.057 0.000 1.165 176 G CA 1.094 46.231 45.100 0.062 0.000 0.776 176 G HN 1.147 nan 8.290 nan 0.000 0.541 177 G N -0.705 108.129 108.800 0.057 0.000 2.653 177 G HA2 0.499 4.459 3.960 -0.000 0.000 0.265 177 G HA3 0.499 4.459 3.960 -0.000 0.000 0.265 177 G C -0.325 174.621 174.900 0.077 0.000 1.237 177 G CA -0.342 44.800 45.100 0.069 0.000 0.946 177 G HN 0.392 nan 8.290 nan 0.000 0.522 178 Q N -1.601 118.266 119.800 0.111 0.000 2.544 178 Q HA 0.461 4.801 4.340 -0.000 0.000 0.291 178 Q C -1.015 175.081 176.000 0.161 0.000 1.068 178 Q CA -0.708 55.159 55.803 0.107 0.000 0.785 178 Q CB 2.486 31.275 28.738 0.086 0.000 1.481 178 Q HN 0.653 nan 8.270 nan 0.000 0.430 179 N N 0.382 119.156 118.700 0.124 0.000 2.793 179 N HA 0.179 4.918 4.740 -0.000 0.000 0.251 179 N C -1.415 174.142 175.510 0.078 0.000 1.308 179 N CA -0.028 53.103 53.050 0.135 0.000 0.781 179 N CB 0.880 39.477 38.487 0.182 0.000 1.439 179 N HN 0.646 nan 8.380 nan 0.000 0.562 180 T N 0.000 114.589 114.554 0.058 0.000 3.816 180 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 180 T CA 0.000 62.125 62.100 0.042 0.000 1.349 180 T CB 0.000 68.890 68.868 0.037 0.000 0.612 180 T HN 0.000 nan 8.240 nan 0.000 0.658