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 2z3r_1_O DATA FIRST_RESID -4 DATA SEQUENCE AMAISNWVNV ISDLKKIEDL IQSMHIDATL YTESDVHPSc KVTAMKcFLL DATA SEQUENCE ELQVISLESG DASIHDTVEN LIILANNSLS SNGNVTESGc KEcEELEEKN DATA SEQUENCE IKEFLQSFVH IVQMFINT 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.584 177.584 -0.001 0.000 1.274 -4 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 -4 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 -3 M N 0.527 120.127 119.600 -0.000 0.000 2.219 -3 M HA 0.702 5.182 4.480 -0.000 0.000 0.353 -3 M C 0.142 176.442 176.300 0.001 0.000 1.304 -3 M CA 0.220 55.521 55.300 0.002 0.000 1.115 -3 M CB 0.780 33.382 32.600 0.003 0.000 1.664 -3 M HN 0.523 nan 8.290 nan 0.000 0.459 -2 A N 5.842 128.664 122.820 0.003 0.000 2.309 -2 A HA 0.655 4.975 4.320 -0.000 0.000 0.290 -2 A C -0.433 177.156 177.584 0.007 0.000 1.206 -2 A CA -0.642 51.397 52.037 0.002 0.000 0.850 -2 A CB -0.021 18.982 19.000 0.005 0.000 1.118 -2 A HN 0.939 nan 8.150 nan 0.000 0.523 -1 I N 2.120 122.691 120.570 0.002 0.000 2.377 -1 I HA 0.197 4.367 4.170 -0.000 0.000 0.293 -1 I C 0.887 177.007 176.117 0.005 0.000 0.987 -1 I CA -0.374 60.931 61.300 0.009 0.000 1.185 -1 I CB 1.963 39.964 38.000 0.002 0.000 1.341 -1 I HN 0.655 nan 8.210 nan 0.000 0.455 0 S N 4.773 120.494 115.700 0.034 0.000 2.563 0 S HA -0.015 4.455 4.470 -0.000 0.000 0.294 0 S C 1.348 175.933 174.600 -0.025 0.000 1.279 0 S CA -0.302 57.924 58.200 0.044 0.000 1.069 0 S CB 0.207 63.501 63.200 0.157 0.000 0.828 0 S HN 0.611 nan 8.310 nan 0.000 0.497 1 N N 3.978 122.584 118.700 -0.157 0.000 2.247 1 N HA -0.168 4.572 4.740 -0.000 0.000 0.189 1 N C 1.067 176.420 175.510 -0.261 0.000 1.009 1 N CA 1.603 54.486 53.050 -0.279 0.000 0.872 1 N CB -0.347 37.859 38.487 -0.469 0.000 0.980 1 N HN 0.826 nan 8.380 nan 0.000 0.436 2 W N 0.641 121.938 121.300 -0.006 0.000 2.465 2 W HA -0.001 4.659 4.660 -0.000 0.000 0.268 2 W C 2.117 178.620 176.519 -0.026 0.000 1.242 2 W CA -0.125 57.212 57.345 -0.013 0.000 1.248 2 W CB -0.433 29.046 29.460 0.031 0.000 1.118 2 W HN -0.169 nan 8.180 nan 0.000 0.587 3 V N 1.095 121.105 119.914 0.161 0.000 2.427 3 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 3 V C 2.019 178.131 176.094 0.029 0.000 1.051 3 V CA 1.863 64.212 62.300 0.082 0.000 1.048 3 V CB -0.702 31.152 31.823 0.053 0.000 0.666 3 V HN 0.267 nan 8.190 nan 0.000 0.456 4 N N 0.031 118.728 118.700 -0.005 0.000 2.270 4 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 4 N C 1.818 177.295 175.510 -0.054 0.000 1.016 4 N CA 1.151 54.176 53.050 -0.041 0.000 0.870 4 N CB -0.037 38.410 38.487 -0.066 0.000 0.979 4 N HN 0.355 nan 8.380 nan 0.000 0.431 5 V N 2.238 122.127 119.914 -0.042 0.000 2.343 5 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 5 V C 2.321 178.364 176.094 -0.085 0.000 1.051 5 V CA 1.222 63.492 62.300 -0.051 0.000 1.036 5 V CB -0.356 31.508 31.823 0.067 0.000 0.654 5 V HN 0.220 nan 8.190 nan 0.000 0.451 6 I N -0.370 120.182 120.570 -0.030 0.000 2.252 6 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 6 I C 2.613 178.687 176.117 -0.070 0.000 1.102 6 I CA 1.392 62.654 61.300 -0.063 0.000 1.385 6 I CB -0.490 37.502 38.000 -0.014 0.000 1.064 6 I HN 0.253 nan 8.210 nan 0.000 0.414 7 S N 0.713 116.385 115.700 -0.048 0.000 2.359 7 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 7 S C 1.632 176.194 174.600 -0.063 0.000 1.039 7 S CA 1.829 60.001 58.200 -0.047 0.000 1.042 7 S CB -0.397 62.781 63.200 -0.037 0.000 0.915 7 S HN 0.434 nan 8.310 nan 0.000 0.439 8 D N 1.235 121.588 120.400 -0.078 0.000 2.116 8 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 8 D C 1.888 178.121 176.300 -0.111 0.000 0.998 8 D CA 0.927 54.872 54.000 -0.091 0.000 0.836 8 D CB -0.451 40.286 40.800 -0.105 0.000 0.951 8 D HN 0.305 nan 8.370 nan 0.000 0.449 9 L N 0.416 121.541 121.223 -0.164 0.000 2.141 9 L HA -0.116 4.223 4.340 -0.000 0.000 0.209 9 L C 2.445 179.250 176.870 -0.107 0.000 1.094 9 L CA 0.874 55.597 54.840 -0.194 0.000 0.763 9 L CB -0.228 41.637 42.059 -0.324 0.000 0.908 9 L HN 0.001 nan 8.230 nan 0.000 0.437 10 K N 0.852 121.200 120.400 -0.086 0.000 2.103 10 K HA -0.219 4.101 4.320 -0.000 0.000 0.204 10 K C 2.159 178.736 176.600 -0.038 0.000 1.052 10 K CA 1.311 57.567 56.287 -0.053 0.000 0.945 10 K CB 0.083 32.556 32.500 -0.044 0.000 0.722 10 K HN 0.162 nan 8.250 nan 0.000 0.443 11 K N 0.927 121.302 120.400 -0.042 0.000 2.026 11 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 11 K C 2.204 178.790 176.600 -0.023 0.000 1.048 11 K CA 1.389 57.658 56.287 -0.030 0.000 0.929 11 K CB -0.169 32.311 32.500 -0.033 0.000 0.713 11 K HN 0.104 nan 8.250 nan 0.000 0.439 12 I N 1.588 122.142 120.570 -0.027 0.000 2.113 12 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 12 I C 2.706 178.826 176.117 0.005 0.000 1.064 12 I CA 1.873 63.169 61.300 -0.007 0.000 1.320 12 I CB -0.480 37.518 38.000 -0.004 0.000 1.028 12 I HN 0.448 nan 8.210 nan 0.000 0.406 13 E N 1.031 121.232 120.200 0.002 0.000 2.118 13 E HA -0.290 4.059 4.350 -0.000 0.000 0.195 13 E C 1.595 178.199 176.600 0.006 0.000 0.992 13 E CA 1.824 58.232 56.400 0.013 0.000 0.804 13 E CB -0.058 29.645 29.700 0.006 0.000 0.741 13 E HN 0.456 nan 8.360 nan 0.000 0.458 14 D N 0.624 121.022 120.400 -0.004 0.000 2.117 14 D HA -0.116 4.523 4.640 -0.000 0.000 0.198 14 D C 2.181 178.476 176.300 -0.007 0.000 0.982 14 D CA 0.848 54.845 54.000 -0.006 0.000 0.828 14 D CB -0.208 40.586 40.800 -0.009 0.000 0.967 14 D HN 0.279 nan 8.370 nan 0.000 0.464 15 L N 1.024 122.243 121.223 -0.008 0.000 2.156 15 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 15 L C 2.400 179.261 176.870 -0.015 0.000 1.095 15 L CA 0.511 55.345 54.840 -0.011 0.000 0.770 15 L CB -0.357 41.698 42.059 -0.007 0.000 0.914 15 L HN 0.106 nan 8.230 nan 0.000 0.439 16 I N -3.546 117.020 120.570 -0.007 0.000 3.291 16 I HA -0.132 4.038 4.170 -0.000 0.000 0.279 16 I C 2.183 178.288 176.117 -0.021 0.000 1.294 16 I CA 0.612 61.906 61.300 -0.010 0.000 1.428 16 I CB -0.177 37.831 38.000 0.013 0.000 1.070 16 I HN 0.178 nan 8.210 nan 0.000 0.478 17 Q N 1.711 121.501 119.800 -0.017 0.000 2.124 17 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 17 Q C 2.347 178.320 176.000 -0.045 0.000 0.977 17 Q CA 2.323 58.117 55.803 -0.014 0.000 0.850 17 Q CB -0.064 28.670 28.738 -0.006 0.000 0.901 17 Q HN 0.641 nan 8.270 nan 0.000 0.429 18 S N -0.368 115.292 115.700 -0.068 0.000 2.402 18 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 18 S C 0.823 175.279 174.600 -0.240 0.000 1.021 18 S CA 0.900 59.036 58.200 -0.107 0.000 0.974 18 S CB -0.080 63.071 63.200 -0.081 0.000 0.800 18 S HN 0.312 nan 8.310 nan 0.000 0.484 19 M N 0.697 120.154 119.600 -0.239 0.000 2.705 19 M HA 0.364 4.843 4.480 -0.000 0.000 0.272 19 M C -0.341 175.720 176.300 -0.398 0.000 1.172 19 M CA -0.491 54.603 55.300 -0.344 0.000 0.901 19 M CB 0.533 33.048 32.600 -0.141 0.000 1.516 19 M HN -0.011 nan 8.290 nan 0.000 0.530 20 H N 1.382 120.453 119.070 0.002 0.000 2.317 20 H HA 0.367 4.923 4.556 -0.000 0.000 0.231 20 H C -0.911 174.415 175.328 -0.004 0.000 1.442 20 H CA -0.412 55.636 56.048 -0.000 0.000 1.336 20 H CB -0.178 29.583 29.762 -0.002 0.000 1.533 20 H HN 0.340 nan 8.280 nan 0.000 0.522 21 I N 0.911 121.526 120.570 0.076 0.000 2.471 21 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 21 I C 1.061 177.197 176.117 0.032 0.000 1.079 21 I CA 0.310 61.633 61.300 0.037 0.000 1.398 21 I CB 1.084 39.091 38.000 0.012 0.000 1.403 21 I HN 0.325 nan 8.210 nan 0.000 0.530 22 D N 3.668 124.074 120.400 0.011 0.000 2.454 22 D HA 0.224 4.864 4.640 -0.000 0.000 0.219 22 D C 0.834 177.116 176.300 -0.029 0.000 1.081 22 D CA 0.035 54.035 54.000 -0.000 0.000 0.867 22 D CB 0.702 41.501 40.800 -0.001 0.000 1.054 22 D HN 0.695 nan 8.370 nan 0.000 0.500 23 A N 0.453 123.242 122.820 -0.051 0.000 2.445 23 A HA 0.455 4.774 4.320 -0.000 0.000 0.242 23 A C 0.486 178.002 177.584 -0.113 0.000 1.075 23 A CA 0.047 52.029 52.037 -0.092 0.000 0.777 23 A CB 0.130 19.059 19.000 -0.118 0.000 1.013 23 A HN 0.276 nan 8.150 nan 0.000 0.493 24 T N 0.642 115.114 114.554 -0.137 0.000 2.829 24 T HA 0.671 5.020 4.350 -0.000 0.000 0.282 24 T C -0.362 174.176 174.700 -0.270 0.000 0.990 24 T CA -0.587 61.422 62.100 -0.152 0.000 1.028 24 T CB 0.557 69.358 68.868 -0.112 0.000 0.951 24 T HN 0.442 nan 8.240 nan 0.000 0.460 25 L N 2.174 123.230 121.223 -0.279 0.000 2.354 25 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 25 L C -0.681 176.048 176.870 -0.236 0.000 1.005 25 L CA -1.584 53.014 54.840 -0.403 0.000 0.819 25 L CB 1.525 43.149 42.059 -0.725 0.000 1.311 25 L HN 0.661 nan 8.230 nan 0.000 0.423 26 Y N 0.779 121.038 120.300 -0.068 0.000 2.650 26 Y HA 0.142 4.692 4.550 -0.000 0.000 0.331 26 Y C 0.476 176.333 175.900 -0.073 0.000 1.165 26 Y CA 0.035 58.100 58.100 -0.058 0.000 1.473 26 Y CB -0.035 38.372 38.460 -0.088 0.000 1.224 26 Y HN 0.365 nan 8.280 nan 0.000 0.533 27 T N 3.510 118.111 114.554 0.078 0.000 2.890 27 T HA 0.235 4.585 4.350 -0.000 0.000 0.295 27 T C -0.765 173.906 174.700 -0.048 0.000 0.993 27 T CA -0.916 61.159 62.100 -0.041 0.000 0.979 27 T CB 1.067 70.036 68.868 0.169 0.000 0.967 27 T HN 0.385 nan 8.240 nan 0.000 0.441 28 E N 1.760 121.871 120.200 -0.149 0.000 2.044 28 E HA 0.392 4.742 4.350 -0.000 0.000 0.282 28 E C 0.516 177.236 176.600 0.201 0.000 1.031 28 E CA -0.217 56.210 56.400 0.045 0.000 0.824 28 E CB 0.411 30.140 29.700 0.047 0.000 1.076 28 E HN 0.431 nan 8.360 nan 0.000 0.395 29 S N 3.298 119.092 115.700 0.158 0.000 2.527 29 S HA -0.010 4.460 4.470 -0.000 0.000 0.222 29 S C -0.042 174.640 174.600 0.137 0.000 0.985 29 S CA 0.403 58.710 58.200 0.178 0.000 0.921 29 S CB 0.061 63.346 63.200 0.141 0.000 0.772 29 S HN 0.598 nan 8.310 nan 0.000 0.529 30 D N 1.236 121.698 120.400 0.103 0.000 2.363 30 D HA 0.258 4.897 4.640 -0.000 0.000 0.258 30 D C -1.000 175.342 176.300 0.069 0.000 1.259 30 D CA -0.262 53.774 54.000 0.060 0.000 0.921 30 D CB 0.758 41.580 40.800 0.035 0.000 1.201 30 D HN -0.175 nan 8.370 nan 0.000 0.524 31 V N 4.024 123.986 119.914 0.081 0.000 2.488 31 V HA 0.166 4.285 4.120 -0.000 0.000 0.277 31 V C 0.648 176.791 176.094 0.081 0.000 1.046 31 V CA -0.487 61.872 62.300 0.099 0.000 0.986 31 V CB 0.899 32.794 31.823 0.121 0.000 0.989 31 V HN 0.563 nan 8.190 nan 0.000 0.475 32 H N 8.211 127.283 119.070 0.004 0.000 2.683 32 H HA 0.208 4.763 4.556 -0.000 0.000 0.339 32 H C -1.791 173.519 175.328 -0.030 0.000 1.081 32 H CA -2.035 54.004 56.048 -0.015 0.000 1.432 32 H CB 1.947 31.703 29.762 -0.010 0.000 1.462 32 H HN 0.346 nan 8.280 nan 0.000 0.557 33 P HA -0.167 nan 4.420 nan 0.000 0.217 33 P C 1.290 178.651 177.300 0.102 0.000 1.148 33 P CA 1.929 65.096 63.100 0.112 0.000 0.828 33 P CB 0.152 31.881 31.700 0.048 0.000 0.783 34 S N -2.758 113.036 115.700 0.155 0.000 2.522 34 S HA -0.042 4.427 4.470 -0.000 0.000 0.227 34 S C 1.379 175.941 174.600 -0.064 0.000 0.986 34 S CA 0.578 58.744 58.200 -0.057 0.000 0.929 34 S CB -1.182 61.873 63.200 -0.241 0.000 0.769 34 S HN 0.126 nan 8.310 nan 0.000 0.529 35 c N 2.329 120.915 118.600 -0.022 0.000 2.863 35 c HA 0.400 4.970 4.570 -0.000 0.000 0.284 35 c C 2.122 176.254 174.090 0.070 0.000 1.426 35 c CA -0.816 55.518 56.329 0.009 0.000 1.782 35 c CB -0.789 41.717 42.510 -0.007 0.000 2.554 35 c HN 0.770 nan 8.230 nan 0.000 0.566 36 K N 0.749 121.194 120.400 0.076 0.000 2.103 36 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 36 K C 1.493 178.279 176.600 0.311 0.000 1.052 36 K CA 1.408 57.778 56.287 0.138 0.000 0.945 36 K CB -0.348 32.120 32.500 -0.053 0.000 0.722 36 K HN 0.308 nan 8.250 nan 0.000 0.443 37 V N 2.253 122.334 119.914 0.278 0.000 2.358 37 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 37 V C 2.259 178.452 176.094 0.165 0.000 1.047 37 V CA 2.310 64.784 62.300 0.290 0.000 1.035 37 V CB -0.812 31.150 31.823 0.232 0.000 0.658 37 V HN 0.471 nan 8.190 nan 0.000 0.452 38 T N 0.715 115.336 114.554 0.111 0.000 2.652 38 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 38 T C 2.113 176.853 174.700 0.066 0.000 1.039 38 T CA 1.880 64.019 62.100 0.065 0.000 1.153 38 T CB -0.543 68.344 68.868 0.032 0.000 0.863 38 T HN 0.577 nan 8.240 nan 0.000 0.428 39 A N 1.469 124.346 122.820 0.094 0.000 1.883 39 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 39 A C 2.288 179.980 177.584 0.180 0.000 1.186 39 A CA 2.229 54.333 52.037 0.111 0.000 0.624 39 A CB -0.786 18.321 19.000 0.177 0.000 0.822 39 A HN 0.448 nan 8.150 nan 0.000 0.444 40 M N -0.048 119.664 119.600 0.187 0.000 2.149 40 M HA -0.152 4.327 4.480 -0.000 0.000 0.261 40 M C 1.749 178.103 176.300 0.089 0.000 1.064 40 M CA 1.994 57.354 55.300 0.101 0.000 1.102 40 M CB -0.464 32.092 32.600 -0.074 0.000 1.369 40 M HN 0.379 nan 8.290 nan 0.000 0.408 41 K N -1.017 119.433 120.400 0.082 0.000 2.097 41 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 41 K C 2.023 178.655 176.600 0.052 0.000 1.049 41 K CA 1.594 57.922 56.287 0.070 0.000 0.933 41 K CB -0.459 32.076 32.500 0.058 0.000 0.717 41 K HN 0.448 nan 8.250 nan 0.000 0.442 42 c N 0.028 118.633 118.600 0.008 0.000 2.446 42 c HA -0.056 4.514 4.570 -0.000 0.000 0.277 42 c C 2.288 176.346 174.090 -0.054 0.000 1.275 42 c CA 0.299 56.601 56.329 -0.045 0.000 1.727 42 c CB -0.913 41.515 42.510 -0.136 0.000 2.010 42 c HN 0.345 nan 8.230 nan 0.000 0.486 43 F N 1.186 121.055 119.950 -0.136 0.000 2.134 43 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 43 F C 2.267 178.006 175.800 -0.102 0.000 1.097 43 F CA 1.473 59.240 58.000 -0.388 0.000 1.264 43 F CB -0.731 37.478 39.000 -1.318 0.000 1.001 43 F HN 0.144 nan 8.300 nan 0.000 0.479 44 L N -0.790 120.531 121.223 0.164 0.000 2.056 44 L HA -0.228 4.112 4.340 -0.000 0.000 0.207 44 L C 2.388 179.392 176.870 0.224 0.000 1.078 44 L CA 1.042 56.044 54.840 0.271 0.000 0.749 44 L CB -0.755 41.427 42.059 0.206 0.000 0.901 44 L HN 0.155 nan 8.230 nan 0.000 0.433 45 L N -0.595 120.720 121.223 0.153 0.000 2.012 45 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 45 L C 2.707 179.646 176.870 0.115 0.000 1.073 45 L CA 1.241 56.151 54.840 0.116 0.000 0.748 45 L CB -0.494 41.616 42.059 0.084 0.000 0.891 45 L HN 0.285 nan 8.230 nan 0.000 0.431 46 E N -0.328 119.955 120.200 0.138 0.000 2.208 46 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 46 E C 2.154 178.753 176.600 -0.002 0.000 0.988 46 E CA 0.640 57.048 56.400 0.012 0.000 0.828 46 E CB -0.150 29.504 29.700 -0.077 0.000 0.763 46 E HN 0.263 nan 8.360 nan 0.000 0.478 47 L N 1.800 123.210 121.223 0.311 0.000 2.081 47 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 47 L C 2.187 179.146 176.870 0.149 0.000 1.080 47 L CA 1.766 56.809 54.840 0.338 0.000 0.754 47 L CB -0.473 41.885 42.059 0.499 0.000 0.893 47 L HN 0.094 nan 8.230 nan 0.000 0.433 48 Q N -1.561 118.313 119.800 0.124 0.000 2.170 48 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 48 Q C 2.135 178.160 176.000 0.043 0.000 0.976 48 Q CA 1.627 57.477 55.803 0.080 0.000 0.858 48 Q CB -0.134 28.651 28.738 0.078 0.000 0.907 48 Q HN 0.464 nan 8.270 nan 0.000 0.433 49 V N 0.803 120.718 119.914 0.001 0.000 2.379 49 V HA -0.239 3.880 4.120 -0.000 0.000 0.245 49 V C 2.103 178.174 176.094 -0.038 0.000 1.044 49 V CA 1.363 63.641 62.300 -0.036 0.000 1.036 49 V CB -0.410 31.356 31.823 -0.094 0.000 0.664 49 V HN 0.328 nan 8.190 nan 0.000 0.453 50 I N -0.110 120.431 120.570 -0.048 0.000 2.163 50 I HA -0.268 3.901 4.170 -0.000 0.000 0.243 50 I C 2.739 178.867 176.117 0.018 0.000 1.085 50 I CA 1.820 63.106 61.300 -0.022 0.000 1.347 50 I CB -0.472 37.529 38.000 0.003 0.000 1.044 50 I HN 0.285 nan 8.210 nan 0.000 0.408 51 S N 0.789 116.515 115.700 0.044 0.000 2.351 51 S HA -0.190 4.280 4.470 -0.000 0.000 0.220 51 S C 2.072 176.716 174.600 0.074 0.000 1.035 51 S CA 1.393 59.637 58.200 0.073 0.000 1.031 51 S CB -0.362 62.894 63.200 0.093 0.000 0.928 51 S HN 0.345 nan 8.310 nan 0.000 0.433 52 L N 1.301 122.560 121.223 0.059 0.000 1.989 52 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 52 L C 2.448 179.328 176.870 0.018 0.000 1.071 52 L CA 2.021 56.885 54.840 0.039 0.000 0.749 52 L CB -0.721 41.355 42.059 0.028 0.000 0.890 52 L HN 0.501 nan 8.230 nan 0.000 0.431 53 E N -0.590 119.614 120.200 0.006 0.000 2.204 53 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 53 E C 2.132 178.736 176.600 0.005 0.000 0.990 53 E CA 1.278 57.678 56.400 -0.001 0.000 0.821 53 E CB -0.032 29.659 29.700 -0.014 0.000 0.750 53 E HN 0.605 nan 8.360 nan 0.000 0.477 54 S N 0.304 116.012 115.700 0.013 0.000 2.382 54 S HA -0.102 4.367 4.470 -0.000 0.000 0.228 54 S C 1.913 176.518 174.600 0.008 0.000 1.027 54 S CA 1.009 59.216 58.200 0.012 0.000 0.991 54 S CB -0.613 62.601 63.200 0.023 0.000 0.823 54 S HN 0.378 nan 8.310 nan 0.000 0.469 55 G N 1.152 109.958 108.800 0.010 0.000 2.258 55 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.274 55 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.274 55 G C -0.289 174.610 174.900 -0.001 0.000 1.021 55 G CA 0.607 45.706 45.100 -0.001 0.000 0.798 55 G HN 0.869 nan 8.290 nan 0.000 0.507 56 D N -1.389 119.019 120.400 0.015 0.000 2.505 56 D HA 0.749 5.389 4.640 -0.000 0.000 0.249 56 D C 1.223 177.548 176.300 0.042 0.000 1.082 56 D CA 0.396 54.407 54.000 0.017 0.000 0.839 56 D CB 1.090 41.898 40.800 0.014 0.000 1.317 56 D HN 0.313 nan 8.370 nan 0.000 0.497 57 A N 2.360 125.197 122.820 0.028 0.000 1.865 57 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 57 A C 1.999 179.629 177.584 0.076 0.000 1.191 57 A CA 1.830 53.895 52.037 0.047 0.000 0.623 57 A CB -0.659 18.354 19.000 0.020 0.000 0.826 57 A HN 0.558 nan 8.150 nan 0.000 0.444 58 S N -0.202 115.525 115.700 0.044 0.000 2.402 58 S HA -0.038 4.431 4.470 -0.000 0.000 0.229 58 S C 1.794 176.414 174.600 0.033 0.000 1.021 58 S CA 1.285 59.504 58.200 0.033 0.000 0.974 58 S CB -0.434 62.774 63.200 0.013 0.000 0.800 58 S HN 0.526 nan 8.310 nan 0.000 0.484 59 I N 0.965 121.561 120.570 0.043 0.000 2.202 59 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 59 I C 2.526 178.674 176.117 0.052 0.000 1.091 59 I CA 1.667 62.990 61.300 0.039 0.000 1.368 59 I CB -0.590 37.433 38.000 0.038 0.000 1.058 59 I HN 0.345 nan 8.210 nan 0.000 0.410 60 H N 1.670 120.743 119.070 0.004 0.000 2.265 60 H HA -0.250 4.306 4.556 -0.000 0.000 0.295 60 H C 1.825 177.156 175.328 0.004 0.000 1.084 60 H CA 2.477 58.529 56.048 0.007 0.000 1.261 60 H CB -0.148 29.617 29.762 0.004 0.000 1.360 60 H HN 0.232 nan 8.280 nan 0.000 0.487 61 D N -0.611 119.804 120.400 0.024 0.000 2.116 61 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 61 D C 2.187 178.433 176.300 -0.091 0.000 0.998 61 D CA 2.080 56.056 54.000 -0.040 0.000 0.836 61 D CB -0.772 40.046 40.800 0.031 0.000 0.951 61 D HN 0.493 nan 8.370 nan 0.000 0.449 62 T N 0.349 114.868 114.554 -0.058 0.000 2.777 62 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 62 T C 2.266 176.919 174.700 -0.080 0.000 1.040 62 T CA 0.620 62.684 62.100 -0.059 0.000 1.141 62 T CB -0.351 68.493 68.868 -0.039 0.000 0.868 62 T HN -0.028 nan 8.240 nan 0.000 0.444 63 V N 1.458 121.320 119.914 -0.086 0.000 2.295 63 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 63 V C 2.596 178.624 176.094 -0.111 0.000 1.049 63 V CA 1.880 64.137 62.300 -0.072 0.000 1.024 63 V CB -0.570 31.231 31.823 -0.036 0.000 0.648 63 V HN 0.546 nan 8.190 nan 0.000 0.447 64 E N 0.411 120.478 120.200 -0.223 0.000 2.086 64 E HA -0.351 3.999 4.350 -0.000 0.000 0.200 64 E C 2.036 178.565 176.600 -0.118 0.000 1.012 64 E CA 2.143 58.418 56.400 -0.208 0.000 0.812 64 E CB -0.217 29.292 29.700 -0.319 0.000 0.743 64 E HN 0.670 nan 8.360 nan 0.000 0.453 65 N N 0.172 118.808 118.700 -0.107 0.000 2.188 65 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 65 N C 2.035 177.490 175.510 -0.091 0.000 1.018 65 N CA 0.979 53.977 53.050 -0.087 0.000 0.858 65 N CB -0.189 38.252 38.487 -0.076 0.000 0.989 65 N HN 0.241 nan 8.380 nan 0.000 0.426 66 L N 0.024 121.195 121.223 -0.087 0.000 2.017 66 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 66 L C 1.940 178.770 176.870 -0.066 0.000 1.073 66 L CA 1.209 55.996 54.840 -0.088 0.000 0.745 66 L CB -0.255 41.752 42.059 -0.087 0.000 0.894 66 L HN 0.261 nan 8.230 nan 0.000 0.432 67 I N -0.229 120.323 120.570 -0.031 0.000 2.252 67 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 67 I C 2.399 178.490 176.117 -0.044 0.000 1.102 67 I CA 1.352 62.652 61.300 -0.000 0.000 1.385 67 I CB -0.216 37.800 38.000 0.027 0.000 1.064 67 I HN 0.266 nan 8.210 nan 0.000 0.414 68 I N 0.019 120.550 120.570 -0.065 0.000 2.142 68 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 68 I C 2.430 178.474 176.117 -0.123 0.000 1.078 68 I CA 1.234 62.488 61.300 -0.076 0.000 1.343 68 I CB -0.290 37.669 38.000 -0.068 0.000 1.046 68 I HN 0.172 nan 8.210 nan 0.000 0.405 69 L N 0.812 121.940 121.223 -0.158 0.000 1.989 69 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 69 L C 2.721 179.343 176.870 -0.413 0.000 1.071 69 L CA 2.288 56.977 54.840 -0.251 0.000 0.749 69 L CB -1.510 40.402 42.059 -0.244 0.000 0.890 69 L HN 0.254 nan 8.230 nan 0.000 0.431 70 A N -0.478 122.100 122.820 -0.404 0.000 1.865 70 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 70 A C 2.118 179.526 177.584 -0.292 0.000 1.191 70 A CA 2.042 53.765 52.037 -0.522 0.000 0.623 70 A CB -0.714 18.238 19.000 -0.079 0.000 0.826 70 A HN 0.531 nan 8.150 nan 0.000 0.444 71 N N 0.537 119.157 118.700 -0.134 0.000 2.223 71 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 71 N C 1.389 176.851 175.510 -0.081 0.000 1.016 71 N CA 1.304 54.316 53.050 -0.064 0.000 0.863 71 N CB -0.588 37.884 38.487 -0.025 0.000 0.983 71 N HN 0.488 nan 8.380 nan 0.000 0.429 72 N N 0.750 119.370 118.700 -0.134 0.000 2.043 72 N HA -0.068 4.672 4.740 -0.000 0.000 0.193 72 N C 1.761 177.204 175.510 -0.113 0.000 1.037 72 N CA 1.030 54.010 53.050 -0.117 0.000 0.851 72 N CB -0.604 37.799 38.487 -0.140 0.000 1.027 72 N HN 0.104 nan 8.380 nan 0.000 0.422 73 S N 0.954 116.524 115.700 -0.215 0.000 2.370 73 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 73 S C 2.068 176.717 174.600 0.083 0.000 1.033 73 S CA 0.729 58.850 58.200 -0.132 0.000 1.011 73 S CB -0.291 62.636 63.200 -0.455 0.000 0.852 73 S HN 0.263 nan 8.310 nan 0.000 0.457 74 L N 0.906 122.181 121.223 0.087 0.000 2.201 74 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 74 L C 2.327 179.266 176.870 0.115 0.000 1.105 74 L CA 0.752 55.696 54.840 0.173 0.000 0.775 74 L CB -0.423 41.726 42.059 0.151 0.000 0.913 74 L HN 0.249 nan 8.230 nan 0.000 0.440 75 S N -1.026 114.709 115.700 0.059 0.000 2.421 75 S HA -0.127 4.342 4.470 -0.000 0.000 0.224 75 S C 2.142 176.769 174.600 0.044 0.000 1.035 75 S CA 1.045 59.272 58.200 0.044 0.000 0.953 75 S CB 0.081 63.292 63.200 0.018 0.000 0.810 75 S HN 0.451 nan 8.310 nan 0.000 0.497 76 S N 2.486 118.208 115.700 0.037 0.000 2.381 76 S HA -0.177 4.292 4.470 -0.000 0.000 0.230 76 S C 0.869 175.509 174.600 0.066 0.000 1.052 76 S CA 1.133 59.358 58.200 0.041 0.000 1.068 76 S CB -0.670 62.549 63.200 0.031 0.000 0.918 76 S HN 0.456 nan 8.310 nan 0.000 0.448 77 N N 1.077 119.839 118.700 0.102 0.000 2.525 77 N HA 0.313 5.053 4.740 -0.000 0.000 0.271 77 N C 0.515 176.074 175.510 0.081 0.000 1.194 77 N CA 0.697 53.810 53.050 0.104 0.000 0.964 77 N CB 1.040 39.617 38.487 0.150 0.000 1.126 77 N HN 0.445 nan 8.380 nan 0.000 0.452 78 G N 1.304 110.143 108.800 0.065 0.000 2.529 78 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.277 78 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.277 78 G C 0.286 175.219 174.900 0.055 0.000 1.383 78 G CA -0.471 44.660 45.100 0.051 0.000 1.050 78 G HN 0.791 nan 8.290 nan 0.000 0.526 79 N N -1.490 117.236 118.700 0.043 0.000 2.353 79 N HA 0.094 4.834 4.740 -0.000 0.000 0.248 79 N C -0.844 174.694 175.510 0.047 0.000 1.240 79 N CA -0.143 52.932 53.050 0.042 0.000 0.862 79 N CB 0.609 39.115 38.487 0.031 0.000 1.086 79 N HN 0.188 nan 8.380 nan 0.000 0.453 80 V N 2.678 122.623 119.914 0.052 0.000 2.604 80 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 80 V C -0.298 175.818 176.094 0.038 0.000 1.043 80 V CA -0.449 61.881 62.300 0.050 0.000 0.888 80 V CB 1.830 33.698 31.823 0.074 0.000 0.995 80 V HN 0.828 nan 8.190 nan 0.000 0.429 81 T N 2.979 117.548 114.554 0.025 0.000 2.772 81 T HA 0.665 5.014 4.350 -0.000 0.000 0.288 81 T C -0.637 174.067 174.700 0.007 0.000 0.994 81 T CA -0.542 61.567 62.100 0.015 0.000 0.951 81 T CB 1.039 69.913 68.868 0.009 0.000 0.933 81 T HN 0.751 nan 8.240 nan 0.000 0.447 82 E N 2.374 122.577 120.200 0.005 0.000 2.234 82 E HA 0.547 4.896 4.350 -0.000 0.000 0.266 82 E C -1.063 175.527 176.600 -0.018 0.000 0.877 82 E CA -0.873 55.522 56.400 -0.008 0.000 0.758 82 E CB 2.305 32.008 29.700 0.005 0.000 1.170 82 E HN 0.585 nan 8.360 nan 0.000 0.415 83 S N 0.380 116.059 115.700 -0.035 0.000 2.521 83 S HA 0.569 5.039 4.470 -0.000 0.000 0.295 83 S C 0.239 174.810 174.600 -0.048 0.000 1.098 83 S CA -0.045 58.134 58.200 -0.035 0.000 0.999 83 S CB 1.707 64.888 63.200 -0.030 0.000 1.034 83 S HN 0.833 nan 8.310 nan 0.000 0.483 84 G N 1.666 110.443 108.800 -0.039 0.000 2.295 84 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.287 84 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.287 84 G C 0.179 175.050 174.900 -0.049 0.000 1.055 84 G CA 0.051 45.126 45.100 -0.041 0.000 0.922 84 G HN 0.771 nan 8.290 nan 0.000 0.503 85 c N -0.047 118.527 118.600 -0.043 0.000 2.364 85 c HA 0.579 5.149 4.570 -0.000 0.000 0.356 85 c C 1.191 175.258 174.090 -0.038 0.000 1.201 85 c CA -1.024 55.280 56.329 -0.041 0.000 2.227 85 c CB 1.156 43.647 42.510 -0.032 0.000 2.387 85 c HN 0.605 nan 8.230 nan 0.000 0.546 86 K N 1.838 122.215 120.400 -0.038 0.000 2.485 86 K HA 0.073 4.392 4.320 -0.000 0.000 0.277 86 K C 0.472 177.032 176.600 -0.067 0.000 0.990 86 K CA 0.375 56.632 56.287 -0.051 0.000 0.994 86 K CB 0.393 32.863 32.500 -0.051 0.000 0.906 86 K HN 0.624 nan 8.250 nan 0.000 0.488 87 E N 1.118 121.266 120.200 -0.087 0.000 2.371 87 E HA -0.014 4.336 4.350 -0.000 0.000 0.257 87 E C 1.005 177.501 176.600 -0.174 0.000 1.134 87 E CA -0.235 56.099 56.400 -0.110 0.000 0.919 87 E CB 0.723 30.355 29.700 -0.113 0.000 1.025 87 E HN 0.646 nan 8.360 nan 0.000 0.438 88 c N 0.992 119.469 118.600 -0.206 0.000 2.413 88 c HA -0.125 4.444 4.570 -0.000 0.000 0.277 88 c C 1.905 175.586 174.090 -0.682 0.000 1.265 88 c CA 0.645 56.789 56.329 -0.308 0.000 1.752 88 c CB -0.844 41.533 42.510 -0.222 0.000 1.998 88 c HN 0.748 nan 8.230 nan 0.000 0.489 89 E N 0.714 120.489 120.200 -0.709 0.000 2.516 89 E HA -0.079 4.271 4.350 -0.000 0.000 0.199 89 E C 1.679 177.976 176.600 -0.505 0.000 1.069 89 E CA 0.431 56.242 56.400 -0.982 0.000 0.876 89 E CB -0.348 29.067 29.700 -0.474 0.000 0.843 89 E HN 0.655 nan 8.360 nan 0.000 0.530 90 E N -0.212 119.792 120.200 -0.326 0.000 2.447 90 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 90 E C 0.114 176.659 176.600 -0.092 0.000 1.028 90 E CA -0.131 56.179 56.400 -0.150 0.000 0.876 90 E CB 0.334 29.970 29.700 -0.106 0.000 0.885 90 E HN 0.231 nan 8.360 nan 0.000 0.500 91 L N 1.395 122.546 121.223 -0.121 0.000 2.466 91 L HA 0.152 4.492 4.340 -0.000 0.000 0.257 91 L C 0.764 177.714 176.870 0.133 0.000 1.189 91 L CA -0.190 54.654 54.840 0.008 0.000 0.813 91 L CB 0.449 42.513 42.059 0.008 0.000 1.118 91 L HN 0.034 nan 8.230 nan 0.000 0.471 92 E N 1.056 121.322 120.200 0.110 0.000 2.373 92 E HA 0.066 4.416 4.350 -0.000 0.000 0.267 92 E C -0.763 175.919 176.600 0.136 0.000 1.032 92 E CA -0.324 56.145 56.400 0.114 0.000 0.889 92 E CB 0.732 30.478 29.700 0.075 0.000 0.984 92 E HN 0.449 nan 8.360 nan 0.000 0.425 93 E N 3.213 123.465 120.200 0.088 0.000 2.259 93 E HA 0.198 4.547 4.350 -0.000 0.000 0.281 93 E C -0.570 176.038 176.600 0.014 0.000 1.027 93 E CA -0.017 56.378 56.400 -0.009 0.000 0.838 93 E CB 1.218 30.855 29.700 -0.104 0.000 1.066 93 E HN 0.249 nan 8.360 nan 0.000 0.401 94 K N 1.889 122.305 120.400 0.028 0.000 2.444 94 K HA 0.235 4.555 4.320 -0.000 0.000 0.252 94 K C -0.414 176.218 176.600 0.053 0.000 0.993 94 K CA -1.092 55.234 56.287 0.064 0.000 0.847 94 K CB 1.372 33.946 32.500 0.123 0.000 1.340 94 K HN 0.504 nan 8.250 nan 0.000 0.446 95 N N 0.244 118.980 118.700 0.060 0.000 2.326 95 N HA -0.015 4.724 4.740 -0.000 0.000 0.239 95 N C 1.028 176.599 175.510 0.102 0.000 1.301 95 N CA -0.233 52.847 53.050 0.050 0.000 0.909 95 N CB 0.331 38.845 38.487 0.045 0.000 1.156 95 N HN 0.429 nan 8.380 nan 0.000 0.462 96 I N -0.979 119.639 120.570 0.079 0.000 2.248 96 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 96 I C 2.115 178.364 176.117 0.220 0.000 1.107 96 I CA 1.779 63.164 61.300 0.141 0.000 1.373 96 I CB -1.303 36.749 38.000 0.087 0.000 1.055 96 I HN 0.793 nan 8.210 nan 0.000 0.418 97 K N 1.844 122.331 120.400 0.144 0.000 2.057 97 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 97 K C 1.849 178.528 176.600 0.130 0.000 1.050 97 K CA 1.567 57.926 56.287 0.120 0.000 0.935 97 K CB -0.265 32.283 32.500 0.080 0.000 0.715 97 K HN 0.314 nan 8.250 nan 0.000 0.439 98 E N -0.354 119.933 120.200 0.144 0.000 2.072 98 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 98 E C 1.794 178.511 176.600 0.195 0.000 0.985 98 E CA 1.172 57.658 56.400 0.143 0.000 0.801 98 E CB -0.287 29.494 29.700 0.135 0.000 0.750 98 E HN 0.348 nan 8.360 nan 0.000 0.452 99 F N 1.568 121.596 119.950 0.130 0.000 2.046 99 F HA -0.225 4.301 4.527 -0.000 0.000 0.297 99 F C 1.920 177.891 175.800 0.285 0.000 1.123 99 F CA 1.541 59.673 58.000 0.220 0.000 1.199 99 F CB -0.231 38.871 39.000 0.169 0.000 0.972 99 F HN -0.097 nan 8.300 nan 0.000 0.474 100 L N -0.077 121.312 121.223 0.277 0.000 2.083 100 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 100 L C 2.531 179.368 176.870 -0.055 0.000 1.083 100 L CA 1.403 56.309 54.840 0.109 0.000 0.752 100 L CB -0.895 41.249 42.059 0.142 0.000 0.899 100 L HN 0.287 nan 8.230 nan 0.000 0.433 101 Q N -0.566 119.197 119.800 -0.061 0.000 2.050 101 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 101 Q C 2.443 178.192 176.000 -0.419 0.000 0.980 101 Q CA 1.847 57.519 55.803 -0.218 0.000 0.840 101 Q CB -0.151 28.509 28.738 -0.129 0.000 0.898 101 Q HN 0.387 nan 8.270 nan 0.000 0.424 102 S N 0.185 115.773 115.700 -0.187 0.000 2.423 102 S HA -0.085 4.384 4.470 -0.000 0.000 0.231 102 S C 1.405 175.797 174.600 -0.348 0.000 1.014 102 S CA 0.627 58.767 58.200 -0.100 0.000 0.965 102 S CB -0.234 63.081 63.200 0.192 0.000 0.785 102 S HN 0.342 nan 8.310 nan 0.000 0.495 103 F N 1.452 120.974 119.950 -0.714 0.000 2.186 103 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 103 F C 2.077 177.502 175.800 -0.624 0.000 1.090 103 F CA 0.597 57.950 58.000 -1.079 0.000 1.307 103 F CB 0.043 38.576 39.000 -0.779 0.000 1.019 103 F HN 0.001 nan 8.300 nan 0.000 0.489 104 V N 0.004 119.787 119.914 -0.217 0.000 2.295 104 V HA -0.356 3.764 4.120 -0.000 0.000 0.246 104 V C 1.953 177.988 176.094 -0.099 0.000 1.049 104 V CA 2.403 64.591 62.300 -0.186 0.000 1.024 104 V CB -1.073 30.618 31.823 -0.221 0.000 0.648 104 V HN 0.417 nan 8.190 nan 0.000 0.447 105 H N -0.841 118.170 119.070 -0.099 0.000 2.387 105 H HA -0.163 4.392 4.556 -0.000 0.000 0.299 105 H C 2.315 177.580 175.328 -0.104 0.000 1.099 105 H CA 1.821 57.819 56.048 -0.083 0.000 1.315 105 H CB 0.081 29.810 29.762 -0.055 0.000 1.380 105 H HN 0.360 nan 8.280 nan 0.000 0.513 106 I N 0.334 120.863 120.570 -0.067 0.000 2.286 106 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 106 I C 1.898 177.991 176.117 -0.040 0.000 1.104 106 I CA 0.653 61.908 61.300 -0.075 0.000 1.397 106 I CB 0.001 37.870 38.000 -0.217 0.000 1.072 106 I HN 0.078 nan 8.210 nan 0.000 0.417 107 V N 1.178 121.027 119.914 -0.108 0.000 2.392 107 V HA -0.338 3.781 4.120 -0.000 0.000 0.249 107 V C 2.368 178.380 176.094 -0.138 0.000 1.059 107 V CA 2.009 64.199 62.300 -0.183 0.000 1.051 107 V CB -0.818 30.983 31.823 -0.037 0.000 0.658 107 V HN 0.528 nan 8.190 nan 0.000 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111 I CA 0.401 61.759 61.300 0.096 0.000 1.403 111 I CB 0.506 38.570 38.000 0.107 0.000 1.409 111 I HN 0.277 nan 8.210 nan 0.000 0.557 112 N N 2.514 121.286 118.700 0.120 0.000 2.967 112 N HA -0.178 4.562 4.740 -0.000 0.000 0.212 112 N C -0.022 175.524 175.510 0.061 0.000 0.884 112 N CA 1.656 54.748 53.050 0.070 0.000 1.030 112 N CB -0.947 37.558 38.487 0.029 0.000 1.018 112 N HN 0.695 nan 8.380 nan 0.000 0.596 113 T N 0.000 114.600 114.554 0.076 0.000 3.816 113 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 113 T CA 0.000 62.134 62.100 0.057 0.000 1.349 113 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658