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 2f4f_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELKSTRHTKY LCNYHFVWIP KHRRNTLVNE IAEYTKEVLK SIAEELGCEI DATA SEQUENCE IALEVMPDHI HLFVNCPPRY APSYLANYFK GKSARLILKK FPQLNKGKLW DATA SEQUENCE TRSYFVATAG NVSSEVIKKY IEEQWRKEGE 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 0.000 176.523 176.600 -0.128 0.000 1.382 2 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 2 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 3 L N 1.312 122.460 121.223 -0.126 0.000 2.483 3 L HA 0.179 4.519 4.340 -0.000 0.000 0.276 3 L C 0.063 176.775 176.870 -0.265 0.000 1.213 3 L CA 1.057 55.785 54.840 -0.187 0.000 0.843 3 L CB 0.197 42.184 42.059 -0.120 0.000 1.107 3 L HN 0.400 nan 8.230 nan 0.000 0.487 4 K N 1.672 121.775 120.400 -0.495 0.000 2.378 4 K HA 0.794 5.114 4.320 -0.000 0.000 0.244 4 K C -1.175 175.117 176.600 -0.514 0.000 1.039 4 K CA -0.799 55.162 56.287 -0.543 0.000 0.863 4 K CB 2.048 34.093 32.500 -0.758 0.000 1.326 4 K HN 0.682 nan 8.250 nan 0.000 0.460 5 S N -0.811 114.746 115.700 -0.238 0.000 2.556 5 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 5 S C -0.413 174.247 174.600 0.100 0.000 1.135 5 S CA -0.797 57.392 58.200 -0.018 0.000 0.858 5 S CB 1.656 64.855 63.200 -0.001 0.000 1.114 5 S HN 0.729 nan 8.310 nan 0.000 0.468 6 T N -0.982 113.656 114.554 0.141 0.000 2.644 6 T HA 0.536 4.886 4.350 -0.000 0.000 0.253 6 T C 1.159 175.831 174.700 -0.046 0.000 0.910 6 T CA -0.819 61.320 62.100 0.065 0.000 1.066 6 T CB 0.608 69.516 68.868 0.066 0.000 1.484 6 T HN 0.637 nan 8.240 nan 0.000 0.560 7 R N 0.724 121.114 120.500 -0.184 0.000 2.171 7 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 7 R C 0.777 176.840 176.300 -0.394 0.000 1.116 7 R CA 2.595 58.434 56.100 -0.435 0.000 0.901 7 R CB -0.634 29.140 30.300 -0.876 0.000 0.850 7 R HN 0.903 nan 8.270 nan 0.000 0.431 8 H N -1.685 117.402 119.070 0.029 0.000 2.587 8 H HA 0.329 4.885 4.556 -0.000 0.000 0.245 8 H C -0.971 174.398 175.328 0.068 0.000 1.238 8 H CA -0.243 55.829 56.048 0.040 0.000 0.963 8 H CB 0.348 30.120 29.762 0.017 0.000 1.904 8 H HN 0.192 nan 8.280 nan 0.000 0.584 9 T N -1.077 113.589 114.554 0.186 0.000 2.956 9 T HA 0.511 4.861 4.350 -0.000 0.000 0.312 9 T C -1.119 173.684 174.700 0.171 0.000 1.151 9 T CA -1.133 61.070 62.100 0.173 0.000 1.024 9 T CB 2.559 71.520 68.868 0.155 0.000 1.140 9 T HN 0.045 nan 8.240 nan 0.000 0.473 10 K N 2.836 123.294 120.400 0.096 0.000 2.274 10 K HA 0.541 4.861 4.320 -0.000 0.000 0.262 10 K C -1.154 175.463 176.600 0.030 0.000 0.961 10 K CA -0.547 55.758 56.287 0.028 0.000 0.833 10 K CB 1.397 33.898 32.500 0.002 0.000 1.102 10 K HN 0.871 nan 8.250 nan 0.000 0.436 11 Y N 0.295 120.562 120.300 -0.055 0.000 2.562 11 Y HA 0.638 5.188 4.550 -0.000 0.000 0.345 11 Y C -1.468 174.401 175.900 -0.052 0.000 1.045 11 Y CA -1.423 56.641 58.100 -0.060 0.000 1.028 11 Y CB 1.538 39.976 38.460 -0.036 0.000 1.297 11 Y HN 0.281 nan 8.280 nan 0.000 0.463 12 L N 4.119 125.410 121.223 0.114 0.000 2.529 12 L HA 0.520 4.860 4.340 -0.000 0.000 0.260 12 L C -1.983 174.926 176.870 0.065 0.000 0.997 12 L CA -0.215 54.641 54.840 0.026 0.000 0.885 12 L CB 0.716 42.748 42.059 -0.045 0.000 1.185 12 L HN 0.987 nan 8.230 nan 0.000 0.442 13 C N 3.982 123.352 119.300 0.117 0.000 2.362 13 C HA 0.514 4.974 4.460 -0.000 0.000 0.309 13 C C 0.032 174.832 174.990 -0.318 0.000 1.110 13 C CA -0.843 58.102 59.018 -0.123 0.000 1.485 13 C CB 0.207 27.956 27.740 0.016 0.000 1.949 13 C HN 0.669 nan 8.230 nan 0.000 0.419 14 N N 2.158 120.594 118.700 -0.441 0.000 2.362 14 N HA 0.603 5.343 4.740 -0.000 0.000 0.298 14 N C -1.242 173.998 175.510 -0.450 0.000 1.048 14 N CA -0.267 52.570 53.050 -0.355 0.000 0.858 14 N CB 1.591 39.958 38.487 -0.200 0.000 1.218 14 N HN 0.571 nan 8.380 nan 0.000 0.488 15 Y N -0.210 120.137 120.300 0.077 0.000 2.492 15 Y HA 0.312 4.862 4.550 -0.000 0.000 0.346 15 Y C 0.078 175.983 175.900 0.008 0.000 0.997 15 Y CA -0.933 57.143 58.100 -0.040 0.000 1.025 15 Y CB 1.708 39.993 38.460 -0.292 0.000 1.263 15 Y HN 0.349 nan 8.280 nan 0.000 0.454 16 H N 3.029 122.205 119.070 0.177 0.000 2.519 16 H HA 0.358 4.914 4.556 0.000 0.000 0.316 16 H C -1.421 173.942 175.328 0.057 0.000 1.065 16 H CA -0.534 55.660 56.048 0.243 0.000 1.264 16 H CB 0.965 30.847 29.762 0.200 0.000 1.413 16 H HN 0.527 nan 8.280 nan 0.000 0.465 17 F N 2.075 122.330 119.950 0.509 0.000 2.467 17 F HA 0.361 4.888 4.527 0.000 0.000 0.336 17 F C -0.076 175.965 175.800 0.400 0.000 1.123 17 F CA -0.789 57.487 58.000 0.460 0.000 0.964 17 F CB 1.752 40.977 39.000 0.376 0.000 1.136 17 F HN 0.115 nan 8.300 nan 0.000 0.447 18 V N 2.853 123.135 119.914 0.614 0.000 2.638 18 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 18 V C -1.308 175.038 176.094 0.421 0.000 1.052 18 V CA -0.889 61.575 62.300 0.273 0.000 0.885 18 V CB 1.689 33.506 31.823 -0.010 0.000 0.999 18 V HN 0.822 nan 8.190 nan 0.000 0.424 19 W N 5.421 126.776 121.300 0.092 0.000 3.074 19 W HA 0.880 5.540 4.660 -0.000 0.000 0.332 19 W C -1.575 174.969 176.519 0.042 0.000 1.253 19 W CA -1.274 56.098 57.345 0.046 0.000 1.180 19 W CB 1.022 30.444 29.460 -0.063 0.000 1.445 19 W HN 0.674 nan 8.180 nan 0.000 0.573 20 I N -0.131 120.651 120.570 0.354 0.000 2.957 20 I HA 0.801 4.971 4.170 -0.000 0.000 0.310 20 I C -2.411 174.026 176.117 0.533 0.000 1.063 20 I CA -2.858 58.629 61.300 0.312 0.000 1.033 20 I CB 2.371 40.497 38.000 0.210 0.000 1.230 20 I HN 0.199 nan 8.210 nan 0.000 0.447 21 P HA 0.155 nan 4.420 nan 0.000 0.276 21 P C -1.343 176.063 177.300 0.176 0.000 1.252 21 P CA -0.483 62.876 63.100 0.432 0.000 0.802 21 P CB 0.937 32.784 31.700 0.245 0.000 1.035 22 K N 1.366 121.781 120.400 0.024 0.000 2.312 22 K HA 0.060 4.380 4.320 -0.000 0.000 0.287 22 K C 0.999 177.433 176.600 -0.276 0.000 1.062 22 K CA -0.244 55.903 56.287 -0.235 0.000 0.934 22 K CB -0.128 32.191 32.500 -0.302 0.000 1.027 22 K HN 0.572 nan 8.250 nan 0.000 0.478 23 H N 1.107 120.218 119.070 0.068 0.000 3.296 23 H HA -0.277 4.279 4.556 -0.000 0.000 0.292 23 H C -0.477 174.872 175.328 0.035 0.000 1.000 23 H CA 1.190 57.266 56.048 0.046 0.000 1.214 23 H CB -0.857 28.924 29.762 0.032 0.000 1.336 23 H HN 0.538 nan 8.280 nan 0.000 0.326 24 R N 1.195 121.750 120.500 0.091 0.000 2.235 24 R HA 0.257 4.597 4.340 -0.000 0.000 0.338 24 R C 1.262 177.595 176.300 0.055 0.000 1.087 24 R CA -0.183 55.952 56.100 0.059 0.000 0.948 24 R CB 0.843 31.152 30.300 0.014 0.000 1.099 24 R HN 0.203 nan 8.270 nan 0.000 0.483 25 R N 1.935 122.469 120.500 0.057 0.000 2.388 25 R HA 0.115 4.455 4.340 -0.000 0.000 0.247 25 R C -0.107 176.214 176.300 0.034 0.000 0.931 25 R CA 0.308 56.441 56.100 0.054 0.000 1.082 25 R CB 0.401 30.735 30.300 0.056 0.000 1.135 25 R HN 0.505 nan 8.270 nan 0.000 0.525 26 N N -0.925 117.787 118.700 0.019 0.000 2.475 26 N HA 0.056 4.796 4.740 -0.000 0.000 0.272 26 N C -0.487 175.012 175.510 -0.018 0.000 1.482 26 N CA -0.004 53.047 53.050 0.002 0.000 0.863 26 N CB 1.752 40.241 38.487 0.003 0.000 1.400 26 N HN -0.010 nan 8.380 nan 0.000 0.489 27 T N 0.004 114.543 114.554 -0.025 0.000 3.018 27 T HA 0.276 4.626 4.350 -0.000 0.000 0.246 27 T C 1.073 175.721 174.700 -0.087 0.000 1.026 27 T CA 0.156 62.218 62.100 -0.063 0.000 1.081 27 T CB 0.691 69.518 68.868 -0.067 0.000 0.970 27 T HN 0.115 nan 8.240 nan 0.000 0.475 28 L N 3.968 125.164 121.223 -0.045 0.000 2.437 28 L HA 0.349 4.689 4.340 -0.000 0.000 0.243 28 L C -0.139 176.704 176.870 -0.044 0.000 1.346 28 L CA -0.438 54.381 54.840 -0.036 0.000 1.233 28 L CB -0.775 41.299 42.059 0.025 0.000 1.436 28 L HN 0.129 nan 8.230 nan 0.000 0.416 29 V N -2.164 117.706 119.914 -0.074 0.000 3.182 29 V HA 0.570 4.690 4.120 -0.000 0.000 0.308 29 V C 0.135 176.183 176.094 -0.076 0.000 1.240 29 V CA -0.930 61.335 62.300 -0.058 0.000 1.063 29 V CB 1.589 33.384 31.823 -0.046 0.000 1.076 29 V HN 0.652 nan 8.190 nan 0.000 0.446 30 N N -0.005 118.668 118.700 -0.045 0.000 1.129 30 N HA -0.321 4.419 4.740 -0.000 0.000 0.117 30 N C 0.950 176.443 175.510 -0.029 0.000 0.722 30 N CA 2.000 55.029 53.050 -0.034 0.000 0.850 30 N CB -0.869 37.593 38.487 -0.041 0.000 1.124 30 N HN 0.972 nan 8.380 nan 0.000 0.607 31 E N 0.256 120.437 120.200 -0.031 0.000 2.118 31 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 31 E C 1.787 178.369 176.600 -0.031 0.000 0.992 31 E CA 1.415 57.840 56.400 0.042 0.000 0.804 31 E CB -0.118 29.667 29.700 0.141 0.000 0.741 31 E HN 0.428 nan 8.360 nan 0.000 0.458 32 I N 0.348 120.676 120.570 -0.403 0.000 2.252 32 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 32 I C 2.308 178.375 176.117 -0.084 0.000 1.102 32 I CA 0.975 61.939 61.300 -0.560 0.000 1.385 32 I CB -0.374 37.207 38.000 -0.698 0.000 1.064 32 I HN 0.109 nan 8.210 nan 0.000 0.414 33 A N 0.676 123.462 122.820 -0.056 0.000 1.902 33 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 33 A C 2.200 179.821 177.584 0.062 0.000 1.181 33 A CA 1.596 53.638 52.037 0.008 0.000 0.623 33 A CB -0.553 18.439 19.000 -0.014 0.000 0.818 33 A HN 0.418 nan 8.150 nan 0.000 0.443 34 E N -1.600 118.651 120.200 0.085 0.000 2.038 34 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 34 E C 1.937 178.655 176.600 0.197 0.000 1.000 34 E CA 1.626 58.100 56.400 0.123 0.000 0.803 34 E CB -0.345 29.435 29.700 0.133 0.000 0.750 34 E HN 0.737 nan 8.360 nan 0.000 0.448 35 Y N 1.637 122.027 120.300 0.151 0.000 2.224 35 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 35 Y C 2.363 178.368 175.900 0.175 0.000 1.146 35 Y CA 1.610 59.828 58.100 0.198 0.000 1.182 35 Y CB -0.438 38.248 38.460 0.378 0.000 0.983 35 Y HN -0.054 nan 8.280 nan 0.000 0.524 36 T N 0.225 114.862 114.554 0.138 0.000 2.746 36 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 36 T C 1.930 176.649 174.700 0.032 0.000 1.039 36 T CA 1.792 63.943 62.100 0.084 0.000 1.142 36 T CB -0.209 68.766 68.868 0.178 0.000 0.866 36 T HN 0.269 nan 8.240 nan 0.000 0.444 37 K N 0.866 121.286 120.400 0.032 0.000 2.057 37 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 37 K C 2.264 178.863 176.600 -0.001 0.000 1.050 37 K CA 1.368 57.663 56.287 0.013 0.000 0.935 37 K CB -0.017 32.492 32.500 0.015 0.000 0.715 37 K HN 0.403 nan 8.250 nan 0.000 0.439 38 E N -0.024 120.166 120.200 -0.017 0.000 2.085 38 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 38 E C 1.979 178.526 176.600 -0.088 0.000 0.994 38 E CA 1.398 57.779 56.400 -0.031 0.000 0.801 38 E CB 0.032 29.737 29.700 0.008 0.000 0.743 38 E HN 0.084 nan 8.360 nan 0.000 0.453 39 V N 1.373 121.154 119.914 -0.223 0.000 2.358 39 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 39 V C 2.233 178.325 176.094 -0.004 0.000 1.047 39 V CA 1.397 63.579 62.300 -0.197 0.000 1.035 39 V CB -0.338 31.282 31.823 -0.338 0.000 0.658 39 V HN 0.267 nan 8.190 nan 0.000 0.452 40 L N -0.669 120.592 121.223 0.064 0.000 2.141 40 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 40 L C 2.519 179.511 176.870 0.204 0.000 1.094 40 L CA 1.530 56.488 54.840 0.197 0.000 0.763 40 L CB -0.574 41.566 42.059 0.135 0.000 0.908 40 L HN 0.284 nan 8.230 nan 0.000 0.437 41 K N -0.467 119.993 120.400 0.100 0.000 2.097 41 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 41 K C 2.316 178.972 176.600 0.094 0.000 1.050 41 K CA 1.307 57.650 56.287 0.092 0.000 0.938 41 K CB -0.063 32.466 32.500 0.049 0.000 0.718 41 K HN 0.119 nan 8.250 nan 0.000 0.442 42 S N 1.252 116.990 115.700 0.063 0.000 2.383 42 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 42 S C 1.933 176.564 174.600 0.052 0.000 1.026 42 S CA 0.949 59.176 58.200 0.046 0.000 0.981 42 S CB -0.152 63.058 63.200 0.017 0.000 0.818 42 S HN 0.197 nan 8.310 nan 0.000 0.472 43 I N 1.569 122.178 120.570 0.066 0.000 2.252 43 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 43 I C 2.656 178.755 176.117 -0.031 0.000 1.102 43 I CA 0.992 62.287 61.300 -0.007 0.000 1.385 43 I CB -0.451 37.492 38.000 -0.093 0.000 1.064 43 I HN 0.256 nan 8.210 nan 0.000 0.414 44 A N 0.275 123.214 122.820 0.198 0.000 1.877 44 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 44 A C 2.356 180.007 177.584 0.111 0.000 1.186 44 A CA 1.714 53.905 52.037 0.256 0.000 0.620 44 A CB -0.551 18.650 19.000 0.335 0.000 0.822 44 A HN 0.385 nan 8.150 nan 0.000 0.443 45 E N 0.126 120.379 120.200 0.089 0.000 2.110 45 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 45 E C 1.970 178.596 176.600 0.042 0.000 0.988 45 E CA 1.539 57.977 56.400 0.063 0.000 0.804 45 E CB -0.291 29.441 29.700 0.054 0.000 0.745 45 E HN 0.773 nan 8.360 nan 0.000 0.458 46 E N 0.177 120.391 120.200 0.023 0.000 2.085 46 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 46 E C 2.203 178.796 176.600 -0.012 0.000 0.994 46 E CA 1.064 57.468 56.400 0.008 0.000 0.801 46 E CB -0.073 29.633 29.700 0.011 0.000 0.743 46 E HN 0.280 nan 8.360 nan 0.000 0.453 47 L N -0.687 120.498 121.223 -0.063 0.000 2.554 47 L HA 0.153 4.493 4.340 -0.000 0.000 0.226 47 L C 1.432 178.371 176.870 0.114 0.000 1.137 47 L CA 0.446 55.239 54.840 -0.078 0.000 0.863 47 L CB 0.127 41.950 42.059 -0.394 0.000 0.985 47 L HN 0.440 nan 8.230 nan 0.000 0.451 48 G N -0.501 108.358 108.800 0.098 0.000 2.137 48 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 48 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 48 G C 0.112 175.111 174.900 0.165 0.000 1.002 48 G CA -0.078 45.102 45.100 0.133 0.000 0.702 48 G HN 0.323 nan 8.290 nan 0.000 0.515 49 C N 0.007 119.401 119.300 0.158 0.000 2.364 49 C HA 0.703 5.163 4.460 -0.000 0.000 0.356 49 C C 0.642 175.718 174.990 0.143 0.000 1.201 49 C CA -0.621 58.510 59.018 0.189 0.000 2.227 49 C CB 1.561 29.450 27.740 0.248 0.000 2.387 49 C HN 0.562 nan 8.230 nan 0.000 0.546 50 E N 1.942 122.211 120.200 0.114 0.000 2.114 50 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 50 E C -0.909 175.698 176.600 0.011 0.000 0.896 50 E CA -0.298 56.134 56.400 0.053 0.000 0.750 50 E CB 0.583 30.297 29.700 0.023 0.000 1.121 50 E HN 0.598 nan 8.360 nan 0.000 0.413 51 I N 6.358 126.936 120.570 0.013 0.000 2.533 51 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 51 I C 1.220 177.288 176.117 -0.081 0.000 1.109 51 I CA 0.208 61.492 61.300 -0.027 0.000 1.412 51 I CB 0.685 38.682 38.000 -0.005 0.000 1.396 51 I HN 0.730 nan 8.210 nan 0.000 0.543 52 I N 5.567 126.034 120.570 -0.173 0.000 2.494 52 I HA 0.126 4.296 4.170 -0.000 0.000 0.250 52 I C 0.891 176.967 176.117 -0.068 0.000 1.112 52 I CA 0.526 61.695 61.300 -0.218 0.000 1.438 52 I CB 0.120 37.749 38.000 -0.619 0.000 1.111 52 I HN 0.663 nan 8.210 nan 0.000 0.431 53 A N 0.856 123.668 122.820 -0.013 0.000 2.540 53 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 53 A C -1.818 175.740 177.584 -0.043 0.000 1.056 53 A CA -0.340 51.703 52.037 0.010 0.000 0.700 53 A CB 1.538 20.583 19.000 0.075 0.000 1.280 53 A HN 0.043 nan 8.150 nan 0.000 0.398 54 L N 1.109 122.292 121.223 -0.067 0.000 2.409 54 L HA 0.752 5.092 4.340 -0.000 0.000 0.272 54 L C -0.741 176.064 176.870 -0.107 0.000 0.980 54 L CA 0.007 54.788 54.840 -0.099 0.000 0.826 54 L CB 1.766 43.779 42.059 -0.077 0.000 1.268 54 L HN 0.734 nan 8.230 nan 0.000 0.407 55 E N 4.212 124.326 120.200 -0.144 0.000 2.185 55 E HA 0.521 4.871 4.350 -0.000 0.000 0.261 55 E C -1.360 175.099 176.600 -0.234 0.000 0.879 55 E CA -0.680 55.631 56.400 -0.148 0.000 0.756 55 E CB 2.429 32.065 29.700 -0.106 0.000 1.152 55 E HN 0.396 nan 8.360 nan 0.000 0.416 56 V N 5.304 125.105 119.914 -0.187 0.000 2.293 56 V HA 0.307 4.427 4.120 -0.000 0.000 0.275 56 V C -0.202 175.782 176.094 -0.183 0.000 1.021 56 V CA -0.459 61.726 62.300 -0.192 0.000 0.815 56 V CB 0.547 32.319 31.823 -0.084 0.000 1.025 56 V HN 0.676 nan 8.190 nan 0.000 0.448 57 M N 5.322 124.745 119.600 -0.295 0.000 2.654 57 M HA 0.490 4.970 4.480 -0.000 0.000 0.310 57 M C -1.694 174.548 176.300 -0.096 0.000 1.211 57 M CA -2.641 52.541 55.300 -0.198 0.000 0.947 57 M CB 1.257 33.700 32.600 -0.262 0.000 1.647 57 M HN 0.072 nan 8.290 nan 0.000 0.481 58 P HA -0.160 nan 4.420 nan 0.000 0.218 58 P C 0.360 177.688 177.300 0.047 0.000 1.148 58 P CA 1.467 64.572 63.100 0.009 0.000 0.822 58 P CB 0.113 31.820 31.700 0.012 0.000 0.784 59 D N -2.852 117.600 120.400 0.086 0.000 2.398 59 D HA -0.004 4.636 4.640 -0.000 0.000 0.210 59 D C 0.592 177.018 176.300 0.210 0.000 1.094 59 D CA 0.103 54.186 54.000 0.137 0.000 0.839 59 D CB -0.430 40.444 40.800 0.124 0.000 0.963 59 D HN 0.304 nan 8.370 nan 0.000 0.506 60 H N -1.904 117.149 119.070 -0.028 0.000 2.921 60 H HA 0.320 4.876 4.556 0.000 0.000 0.287 60 H C -1.933 173.263 175.328 -0.219 0.000 1.434 60 H CA -0.942 55.040 56.048 -0.111 0.000 1.178 60 H CB -0.042 29.644 29.762 -0.127 0.000 1.836 60 H HN -0.217 nan 8.280 nan 0.000 0.495 61 I N 2.075 122.309 120.570 -0.561 0.000 2.433 61 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 61 I C -0.007 175.817 176.117 -0.489 0.000 1.001 61 I CA -0.150 60.687 61.300 -0.773 0.000 1.119 61 I CB 0.878 38.005 38.000 -1.456 0.000 1.289 61 I HN 0.743 nan 8.210 nan 0.000 0.438 62 H N 6.769 125.607 119.070 -0.387 0.000 2.762 62 H HA 0.451 5.007 4.556 0.000 0.000 0.310 62 H C -1.573 173.698 175.328 -0.095 0.000 1.004 62 H CA -0.831 55.144 56.048 -0.122 0.000 1.267 62 H CB 1.586 31.368 29.762 0.032 0.000 1.437 62 H HN 0.424 nan 8.280 nan 0.000 0.498 63 L N 6.755 128.062 121.223 0.140 0.000 2.280 63 L HA 0.322 4.662 4.340 -0.000 0.000 0.287 63 L C -1.854 175.201 176.870 0.307 0.000 1.023 63 L CA -0.567 54.316 54.840 0.070 0.000 0.819 63 L CB 0.657 42.683 42.059 -0.055 0.000 1.212 63 L HN 0.496 nan 8.230 nan 0.000 0.420 64 F N 6.497 126.415 119.950 -0.054 0.000 2.375 64 F HA 0.670 5.197 4.527 0.000 0.000 0.361 64 F C -1.028 174.749 175.800 -0.039 0.000 1.117 64 F CA -0.921 57.028 58.000 -0.084 0.000 1.037 64 F CB 1.405 40.286 39.000 -0.198 0.000 1.192 64 F HN 0.297 nan 8.300 nan 0.000 0.452 65 V N 7.169 127.109 119.914 0.044 0.000 2.925 65 V HA 0.475 4.595 4.120 -0.000 0.000 0.311 65 V C -1.401 174.685 176.094 -0.012 0.000 1.104 65 V CA -0.773 61.520 62.300 -0.011 0.000 0.954 65 V CB 2.143 34.064 31.823 0.163 0.000 1.022 65 V HN 0.779 nan 8.190 nan 0.000 0.427 66 N N 4.671 123.350 118.700 -0.035 0.000 2.425 66 N HA 0.479 5.219 4.740 -0.000 0.000 0.268 66 N C -1.012 174.611 175.510 0.189 0.000 0.991 66 N CA -0.145 52.915 53.050 0.017 0.000 0.931 66 N CB 1.278 39.735 38.487 -0.051 0.000 1.130 66 N HN 0.784 nan 8.380 nan 0.000 0.493 67 C N 3.106 122.579 119.300 0.288 0.000 2.889 67 C HA 0.595 5.055 4.460 -0.000 0.000 0.307 67 C C -2.404 172.733 174.990 0.243 0.000 1.251 67 C CA -1.342 57.889 59.018 0.354 0.000 1.593 67 C CB 1.664 29.702 27.740 0.497 0.000 2.104 67 C HN 0.591 nan 8.230 nan 0.000 0.476 68 P HA 0.148 nan 4.420 nan 0.000 0.268 68 P C -1.780 175.327 177.300 -0.322 0.000 1.205 68 P CA -0.656 62.271 63.100 -0.288 0.000 0.771 68 P CB 0.291 31.908 31.700 -0.139 0.000 0.858 69 P HA -0.107 nan 4.420 nan 0.000 0.234 69 P C 0.924 178.093 177.300 -0.217 0.000 1.167 69 P CA 1.014 63.934 63.100 -0.300 0.000 0.763 69 P CB 0.059 31.561 31.700 -0.329 0.000 0.835 70 R N -1.287 118.994 120.500 -0.366 0.000 2.235 70 R HA -0.036 4.304 4.340 -0.000 0.000 0.213 70 R C 0.084 176.142 176.300 -0.403 0.000 1.059 70 R CA 0.442 56.286 56.100 -0.426 0.000 0.997 70 R CB -0.767 29.169 30.300 -0.606 0.000 0.884 70 R HN 0.106 nan 8.270 nan 0.000 0.462 71 Y N 1.148 121.403 120.300 -0.075 0.000 2.323 71 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 71 Y C 0.471 176.380 175.900 0.015 0.000 1.092 71 Y CA -1.418 56.657 58.100 -0.041 0.000 1.150 71 Y CB 1.329 39.822 38.460 0.055 0.000 1.200 71 Y HN 0.061 nan 8.280 nan 0.000 0.472 72 A N 4.938 127.879 122.820 0.201 0.000 2.354 72 A HA 0.406 4.726 4.320 -0.000 0.000 0.269 72 A C -1.774 175.879 177.584 0.114 0.000 1.109 72 A CA -1.507 50.610 52.037 0.132 0.000 0.800 72 A CB 0.402 19.473 19.000 0.118 0.000 1.045 72 A HN 0.623 nan 8.150 nan 0.000 0.489 73 P HA -0.144 nan 4.420 nan 0.000 0.216 73 P C 1.581 178.959 177.300 0.130 0.000 1.150 73 P CA 1.946 65.048 63.100 0.004 0.000 0.843 73 P CB 0.232 31.888 31.700 -0.073 0.000 0.787 74 S N -2.026 113.757 115.700 0.138 0.000 2.383 74 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 74 S C 1.788 176.368 174.600 -0.034 0.000 1.026 74 S CA 0.808 59.071 58.200 0.106 0.000 0.981 74 S CB -1.088 62.230 63.200 0.198 0.000 0.818 74 S HN 0.221 nan 8.310 nan 0.000 0.472 75 Y N 2.368 122.633 120.300 -0.058 0.000 2.163 75 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 75 Y C 1.798 177.590 175.900 -0.181 0.000 1.136 75 Y CA 1.195 59.244 58.100 -0.085 0.000 1.147 75 Y CB -0.476 37.962 38.460 -0.038 0.000 0.987 75 Y HN 0.123 nan 8.280 nan 0.000 0.509 76 L N -0.113 120.943 121.223 -0.279 0.000 2.017 76 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 76 L C 2.848 179.364 176.870 -0.589 0.000 1.073 76 L CA 1.315 55.888 54.840 -0.445 0.000 0.745 76 L CB -1.110 40.793 42.059 -0.259 0.000 0.894 76 L HN 0.344 nan 8.230 nan 0.000 0.432 77 A N 0.233 122.586 122.820 -0.778 0.000 1.883 77 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 77 A C 2.056 179.147 177.584 -0.823 0.000 1.186 77 A CA 2.064 53.501 52.037 -0.999 0.000 0.624 77 A CB -0.637 17.500 19.000 -1.439 0.000 0.822 77 A HN 0.475 nan 8.150 nan 0.000 0.444 78 N N -2.016 116.310 118.700 -0.623 0.000 2.331 78 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 78 N C 1.517 176.758 175.510 -0.448 0.000 1.019 78 N CA 1.330 54.105 53.050 -0.458 0.000 0.881 78 N CB -0.360 37.965 38.487 -0.269 0.000 0.972 78 N HN 0.684 nan 8.380 nan 0.000 0.435 79 Y N 0.358 120.242 120.300 -0.693 0.000 2.206 79 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 79 Y C 1.915 177.488 175.900 -0.546 0.000 1.123 79 Y CA 1.068 58.750 58.100 -0.697 0.000 1.142 79 Y CB -0.391 37.427 38.460 -1.071 0.000 1.006 79 Y HN -0.185 nan 8.280 nan 0.000 0.518 80 F N 0.812 120.476 119.950 -0.478 0.000 2.095 80 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 80 F C 2.276 177.782 175.800 -0.490 0.000 1.104 80 F CA 1.953 59.698 58.000 -0.425 0.000 1.232 80 F CB -0.436 38.305 39.000 -0.431 0.000 0.987 80 F HN -0.047 nan 8.300 nan 0.000 0.475 81 K N -0.508 119.531 120.400 -0.601 0.000 2.031 81 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 81 K C 2.458 178.994 176.600 -0.106 0.000 1.049 81 K CA 1.137 57.023 56.287 -0.668 0.000 0.939 81 K CB -0.944 30.894 32.500 -1.104 0.000 0.717 81 K HN 0.327 nan 8.250 nan 0.000 0.438 82 G N 1.926 110.583 108.800 -0.238 0.000 2.433 82 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 82 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 82 G C 1.493 176.281 174.900 -0.186 0.000 1.186 82 G CA 1.007 46.005 45.100 -0.170 0.000 0.779 82 G HN 0.227 nan 8.290 nan 0.000 0.543 83 K N 0.762 120.935 120.400 -0.379 0.000 2.097 83 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 83 K C 2.830 179.355 176.600 -0.125 0.000 1.050 83 K CA 1.611 57.688 56.287 -0.350 0.000 0.938 83 K CB -0.170 31.930 32.500 -0.666 0.000 0.718 83 K HN 0.430 nan 8.250 nan 0.000 0.442 84 S N 0.334 116.030 115.700 -0.007 0.000 2.383 84 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 84 S C 2.211 176.921 174.600 0.183 0.000 1.026 84 S CA 0.830 59.120 58.200 0.151 0.000 0.981 84 S CB -0.385 63.025 63.200 0.351 0.000 0.818 84 S HN 0.371 nan 8.310 nan 0.000 0.472 85 A N 2.747 125.694 122.820 0.211 0.000 1.883 85 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 85 A C 2.340 179.920 177.584 -0.008 0.000 1.186 85 A CA 1.748 53.791 52.037 0.011 0.000 0.624 85 A CB -0.890 18.091 19.000 -0.032 0.000 0.822 85 A HN 0.618 nan 8.150 nan 0.000 0.444 86 R N -0.318 120.178 120.500 -0.006 0.000 2.080 86 R HA -0.115 4.225 4.340 -0.000 0.000 0.236 86 R C 2.025 178.340 176.300 0.026 0.000 1.137 86 R CA 1.880 57.973 56.100 -0.011 0.000 0.943 86 R CB -0.487 29.791 30.300 -0.038 0.000 0.846 86 R HN 0.503 nan 8.270 nan 0.000 0.431 87 L N 0.292 121.547 121.223 0.053 0.000 2.046 87 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 87 L C 2.508 179.535 176.870 0.263 0.000 1.077 87 L CA 1.246 56.167 54.840 0.135 0.000 0.747 87 L CB -0.346 41.780 42.059 0.112 0.000 0.896 87 L HN 0.289 nan 8.230 nan 0.000 0.432 88 I N -0.747 119.976 120.570 0.255 0.000 2.202 88 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 88 I C 2.310 178.564 176.117 0.229 0.000 1.091 88 I CA 1.028 62.545 61.300 0.362 0.000 1.368 88 I CB -0.150 37.999 38.000 0.249 0.000 1.058 88 I HN 0.180 nan 8.210 nan 0.000 0.410 89 L N 0.783 122.061 121.223 0.092 0.000 2.191 89 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 89 L C 2.391 179.273 176.870 0.019 0.000 1.103 89 L CA 1.677 56.543 54.840 0.044 0.000 0.769 89 L CB -0.778 41.276 42.059 -0.009 0.000 0.908 89 L HN 0.163 nan 8.230 nan 0.000 0.438 90 K N -0.285 120.119 120.400 0.006 0.000 2.062 90 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 90 K C 2.225 178.741 176.600 -0.140 0.000 1.051 90 K CA 1.314 57.574 56.287 -0.044 0.000 0.941 90 K CB 0.044 32.529 32.500 -0.024 0.000 0.719 90 K HN 0.125 nan 8.250 nan 0.000 0.440 91 K N -0.624 119.630 120.400 -0.243 0.000 2.167 91 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 91 K C -0.417 175.697 176.600 -0.811 0.000 1.052 91 K CA 0.634 56.535 56.287 -0.644 0.000 0.956 91 K CB 0.255 32.074 32.500 -1.135 0.000 0.735 91 K HN 0.023 nan 8.250 nan 0.000 0.451 92 F N 1.524 121.428 119.950 -0.076 0.000 2.453 92 F HA 0.298 4.825 4.527 0.000 0.000 0.358 92 F C -1.810 173.962 175.800 -0.046 0.000 1.129 92 F CA -2.244 55.721 58.000 -0.059 0.000 1.200 92 F CB 1.681 40.656 39.000 -0.042 0.000 1.431 92 F HN -0.031 nan 8.300 nan 0.000 0.503 93 P HA -0.260 nan 4.420 nan 0.000 0.220 93 P C 1.250 178.574 177.300 0.040 0.000 1.144 93 P CA 1.334 64.451 63.100 0.027 0.000 0.800 93 P CB 0.208 31.905 31.700 -0.004 0.000 0.772 94 Q N 0.006 119.845 119.800 0.064 0.000 2.437 94 Q HA -0.069 4.271 4.340 -0.000 0.000 0.210 94 Q C 1.666 177.681 176.000 0.026 0.000 0.972 94 Q CA 1.007 56.834 55.803 0.041 0.000 0.903 94 Q CB -0.900 27.863 28.738 0.043 0.000 0.967 94 Q HN 0.359 nan 8.270 nan 0.000 0.486 95 L N 0.658 121.901 121.223 0.035 0.000 2.628 95 L HA 0.155 4.495 4.340 -0.000 0.000 0.229 95 L C 1.378 178.239 176.870 -0.015 0.000 1.137 95 L CA -0.259 54.580 54.840 -0.002 0.000 0.909 95 L CB -0.244 41.807 42.059 -0.012 0.000 1.137 95 L HN 0.075 nan 8.230 nan 0.000 0.470 96 N N 1.444 120.143 118.700 -0.001 0.000 2.609 96 N HA -0.071 4.669 4.740 -0.000 0.000 0.190 96 N C 0.207 175.711 175.510 -0.009 0.000 1.157 96 N CA 0.631 53.676 53.050 -0.009 0.000 0.918 96 N CB 0.105 38.590 38.487 -0.003 0.000 0.978 96 N HN 0.307 nan 8.380 nan 0.000 0.448 97 K N 0.623 121.019 120.400 -0.007 0.000 2.263 97 K HA 0.370 4.690 4.320 -0.000 0.000 0.282 97 K C 0.655 177.256 176.600 0.003 0.000 1.089 97 K CA -0.076 56.212 56.287 0.002 0.000 0.907 97 K CB 0.595 33.102 32.500 0.011 0.000 1.148 97 K HN 0.150 nan 8.250 nan 0.000 0.470 98 G N 2.646 111.448 108.800 0.004 0.000 2.750 98 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.228 98 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.228 98 G C -0.888 173.999 174.900 -0.022 0.000 1.367 98 G CA -0.831 44.273 45.100 0.007 0.000 0.871 98 G HN 0.406 nan 8.290 nan 0.000 0.560 99 K N -0.014 120.372 120.400 -0.023 0.000 2.270 99 K HA 0.362 4.682 4.320 -0.000 0.000 0.276 99 K C 1.362 177.896 176.600 -0.110 0.000 1.023 99 K CA -0.587 55.671 56.287 -0.049 0.000 0.955 99 K CB 1.444 33.940 32.500 -0.008 0.000 0.975 99 K HN 0.506 nan 8.250 nan 0.000 0.471 100 L N 1.945 123.035 121.223 -0.221 0.000 2.072 100 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 100 L C 0.023 176.672 176.870 -0.368 0.000 1.079 100 L CA 1.530 56.107 54.840 -0.438 0.000 0.752 100 L CB 0.001 41.583 42.059 -0.795 0.000 0.906 100 L HN 0.561 nan 8.230 nan 0.000 0.436 101 W N -0.902 120.413 121.300 0.026 0.000 2.578 101 W HA 0.521 5.181 4.660 -0.000 0.000 0.364 101 W C 0.700 177.226 176.519 0.012 0.000 1.144 101 W CA -0.568 56.810 57.345 0.055 0.000 1.242 101 W CB 0.347 29.819 29.460 0.020 0.000 1.382 101 W HN -0.072 nan 8.180 nan 0.000 0.625 102 T N -1.228 113.515 114.554 0.316 0.000 2.810 102 T HA 0.264 4.614 4.350 -0.000 0.000 0.277 102 T C 0.732 175.527 174.700 0.158 0.000 0.973 102 T CA -0.495 61.704 62.100 0.166 0.000 0.949 102 T CB 1.252 70.206 68.868 0.143 0.000 1.075 102 T HN 0.390 nan 8.240 nan 0.000 0.537 103 R N -0.006 120.562 120.500 0.113 0.000 2.310 103 R HA 0.341 4.681 4.340 -0.000 0.000 0.202 103 R C 0.267 176.640 176.300 0.122 0.000 0.933 103 R CA -0.036 56.124 56.100 0.101 0.000 1.054 103 R CB -0.840 29.504 30.300 0.073 0.000 0.985 103 R HN 0.628 nan 8.270 nan 0.000 0.489 104 S N -0.191 115.589 115.700 0.134 0.000 2.654 104 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 104 S C -1.069 173.683 174.600 0.252 0.000 1.180 104 S CA -0.397 57.876 58.200 0.121 0.000 1.021 104 S CB 1.092 64.346 63.200 0.089 0.000 1.018 104 S HN 0.324 nan 8.310 nan 0.000 0.532 105 Y N -0.522 119.865 120.300 0.145 0.000 2.641 105 Y HA 0.731 5.281 4.550 0.000 0.000 0.333 105 Y C -1.834 174.232 175.900 0.277 0.000 1.174 105 Y CA -1.781 56.463 58.100 0.239 0.000 1.057 105 Y CB 0.580 39.149 38.460 0.182 0.000 1.322 105 Y HN 0.537 nan 8.280 nan 0.000 0.457 106 F N 3.150 123.304 119.950 0.340 0.000 2.495 106 F HA 0.815 5.342 4.527 -0.000 0.000 0.327 106 F C -1.762 174.225 175.800 0.312 0.000 1.103 106 F CA -1.235 56.866 58.000 0.168 0.000 0.949 106 F CB 1.819 40.865 39.000 0.075 0.000 1.142 106 F HN 0.686 nan 8.300 nan 0.000 0.457 107 V N 5.196 124.867 119.914 -0.405 0.000 2.808 107 V HA 0.911 5.031 4.120 -0.000 0.000 0.308 107 V C -1.741 174.008 176.094 -0.576 0.000 1.099 107 V CA -0.144 61.968 62.300 -0.314 0.000 0.920 107 V CB 1.556 33.354 31.823 -0.043 0.000 1.014 107 V HN 1.305 nan 8.190 nan 0.000 0.425 108 A N 3.856 126.502 122.820 -0.289 0.000 2.427 108 A HA 0.819 5.139 4.320 -0.000 0.000 0.298 108 A C -0.138 177.509 177.584 0.106 0.000 1.036 108 A CA -0.077 51.886 52.037 -0.123 0.000 0.701 108 A CB 1.676 20.647 19.000 -0.049 0.000 1.250 108 A HN 1.367 nan 8.150 nan 0.000 0.412 109 T N 0.088 114.705 114.554 0.105 0.000 2.898 109 T HA 0.638 4.988 4.350 -0.000 0.000 0.301 109 T C 0.256 175.018 174.700 0.103 0.000 1.049 109 T CA 0.257 62.410 62.100 0.087 0.000 1.095 109 T CB 1.277 70.177 68.868 0.053 0.000 0.976 109 T HN 1.943 nan 8.240 nan 0.000 0.539 110 A N 0.578 123.440 122.820 0.070 0.000 2.449 110 A HA 0.972 5.292 4.320 -0.000 0.000 0.302 110 A C 0.129 177.761 177.584 0.081 0.000 1.048 110 A CA -0.329 51.797 52.037 0.149 0.000 0.708 110 A CB 1.556 20.739 19.000 0.305 0.000 1.274 110 A HN 1.948 nan 8.150 nan 0.000 0.410 111 G N 0.227 109.079 108.800 0.087 0.000 2.329 111 G HA2 0.371 4.331 3.960 -0.000 0.000 0.308 111 G HA3 0.371 4.331 3.960 -0.000 0.000 0.308 111 G C -1.423 173.501 174.900 0.040 0.000 1.587 111 G CA -0.748 44.382 45.100 0.050 0.000 0.978 111 G HN 0.861 nan 8.290 nan 0.000 0.685 112 N N -0.029 118.689 118.700 0.031 0.000 2.687 112 N HA 0.341 5.081 4.740 -0.000 0.000 0.275 112 N C -0.208 175.311 175.510 0.016 0.000 1.789 112 N CA -0.475 52.590 53.050 0.025 0.000 0.806 112 N CB 2.153 40.658 38.487 0.031 0.000 1.256 112 N HN 0.563 nan 8.380 nan 0.000 0.500 113 V N 1.736 121.655 119.914 0.009 0.000 2.673 113 V HA 0.129 4.249 4.120 -0.000 0.000 0.303 113 V C 0.536 176.636 176.094 0.010 0.000 1.046 113 V CA 0.182 62.485 62.300 0.004 0.000 1.126 113 V CB 0.670 32.490 31.823 -0.005 0.000 0.934 113 V HN 0.598 nan 8.190 nan 0.000 0.487 114 S N 4.066 119.772 115.700 0.011 0.000 2.610 114 S HA 0.239 4.709 4.470 -0.000 0.000 0.273 114 S C 1.330 175.944 174.600 0.022 0.000 1.274 114 S CA -0.013 58.197 58.200 0.016 0.000 1.023 114 S CB 1.459 64.668 63.200 0.016 0.000 0.962 114 S HN 1.218 nan 8.310 nan 0.000 0.523 115 S N 1.181 116.895 115.700 0.024 0.000 2.399 115 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 115 S C 1.259 175.882 174.600 0.038 0.000 1.022 115 S CA 1.113 59.331 58.200 0.031 0.000 0.983 115 S CB -0.778 62.439 63.200 0.028 0.000 0.803 115 S HN 0.816 nan 8.310 nan 0.000 0.480 116 E N 1.417 121.636 120.200 0.032 0.000 2.110 116 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 116 E C 2.107 178.734 176.600 0.046 0.000 0.988 116 E CA 1.056 57.477 56.400 0.035 0.000 0.804 116 E CB -0.584 29.131 29.700 0.026 0.000 0.745 116 E HN 0.395 nan 8.360 nan 0.000 0.458 117 V N 0.951 120.890 119.914 0.042 0.000 2.307 117 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 117 V C 2.144 178.289 176.094 0.086 0.000 1.045 117 V CA 1.544 63.874 62.300 0.050 0.000 1.024 117 V CB -0.380 31.458 31.823 0.026 0.000 0.651 117 V HN 0.273 nan 8.190 nan 0.000 0.449 118 I N -0.135 120.481 120.570 0.077 0.000 2.252 118 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 118 I C 2.578 178.791 176.117 0.160 0.000 1.102 118 I CA 1.810 63.178 61.300 0.113 0.000 1.385 118 I CB -0.443 37.601 38.000 0.074 0.000 1.064 118 I HN 0.290 nan 8.210 nan 0.000 0.414 119 K N 1.706 122.171 120.400 0.109 0.000 2.057 119 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 119 K C 2.250 178.912 176.600 0.103 0.000 1.049 119 K CA 1.667 58.013 56.287 0.099 0.000 0.931 119 K CB -0.074 32.465 32.500 0.065 0.000 0.714 119 K HN 0.147 nan 8.250 nan 0.000 0.440 120 K N -0.260 120.198 120.400 0.098 0.000 2.057 120 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 120 K C 2.171 178.827 176.600 0.094 0.000 1.049 120 K CA 1.448 57.785 56.287 0.082 0.000 0.931 120 K CB -0.340 32.203 32.500 0.071 0.000 0.714 120 K HN 0.243 nan 8.250 nan 0.000 0.440 121 Y N 1.570 121.893 120.300 0.038 0.000 2.181 121 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 121 Y C 1.765 177.698 175.900 0.055 0.000 1.146 121 Y CA 1.703 59.824 58.100 0.035 0.000 1.164 121 Y CB -0.152 38.324 38.460 0.027 0.000 0.982 121 Y HN 0.015 nan 8.280 nan 0.000 0.515 122 I N 0.367 120.966 120.570 0.049 0.000 2.179 122 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 122 I C 2.185 178.363 176.117 0.103 0.000 1.088 122 I CA 1.920 63.252 61.300 0.053 0.000 1.357 122 I CB -0.449 37.676 38.000 0.209 0.000 1.051 122 I HN 0.308 nan 8.210 nan 0.000 0.409 123 E N 0.416 120.673 120.200 0.096 0.000 2.106 123 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 123 E C 2.052 178.686 176.600 0.057 0.000 0.984 123 E CA 0.762 57.228 56.400 0.110 0.000 0.806 123 E CB -0.074 29.665 29.700 0.064 0.000 0.750 123 E HN 0.416 nan 8.360 nan 0.000 0.458 124 E N 0.824 121.002 120.200 -0.037 0.000 2.106 124 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 124 E C 2.134 178.654 176.600 -0.134 0.000 0.984 124 E CA 0.817 57.174 56.400 -0.072 0.000 0.806 124 E CB 0.002 29.649 29.700 -0.089 0.000 0.750 124 E HN 0.260 nan 8.360 nan 0.000 0.458 125 Q N -0.720 118.910 119.800 -0.282 0.000 2.119 125 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 125 Q C 2.066 177.906 176.000 -0.266 0.000 0.972 125 Q CA 0.992 56.580 55.803 -0.358 0.000 0.847 125 Q CB -0.583 27.802 28.738 -0.590 0.000 0.903 125 Q HN 0.430 nan 8.270 nan 0.000 0.433 126 W N 1.085 122.313 121.300 -0.121 0.000 2.436 126 W HA -0.040 4.620 4.660 -0.000 0.000 0.284 126 W C 2.540 179.025 176.519 -0.056 0.000 1.225 126 W CA 0.803 58.105 57.345 -0.072 0.000 1.271 126 W CB -0.056 29.370 29.460 -0.056 0.000 1.114 126 W HN 0.130 nan 8.180 nan 0.000 0.559 127 R N 1.113 121.700 120.500 0.145 0.000 2.092 127 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 127 R C 1.807 178.128 176.300 0.035 0.000 1.119 127 R CA 1.509 57.657 56.100 0.079 0.000 0.970 127 R CB -0.146 30.180 30.300 0.042 0.000 0.864 127 R HN 0.095 nan 8.270 nan 0.000 0.440 128 K N -0.276 120.119 120.400 -0.009 0.000 2.076 128 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 128 K C 2.014 178.594 176.600 -0.033 0.000 1.051 128 K CA 0.947 57.217 56.287 -0.029 0.000 0.949 128 K CB 0.077 32.542 32.500 -0.058 0.000 0.726 128 K HN 0.093 nan 8.250 nan 0.000 0.443 129 E N 0.225 120.385 120.200 -0.067 0.000 2.072 129 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 129 E C 0.988 177.589 176.600 0.003 0.000 0.982 129 E CA 0.937 57.288 56.400 -0.081 0.000 0.803 129 E CB -0.246 29.316 29.700 -0.230 0.000 0.755 129 E HN 0.378 nan 8.360 nan 0.000 0.453 130 G N 1.093 109.945 108.800 0.088 0.000 2.707 130 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 130 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 130 G C -0.664 174.383 174.900 0.246 0.000 1.315 130 G CA -0.125 45.056 45.100 0.135 0.000 0.832 130 G HN 0.139 nan 8.290 nan 0.000 0.573 131 E N 0.000 120.328 120.200 0.214 0.000 2.725 131 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 131 E CA 0.000 56.547 56.400 0.245 0.000 0.976 131 E CB 0.000 29.787 29.700 0.145 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440