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 1afc_1_D DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GYFLRILPDG TVDGTKDRSD QHIQLQLAAE SIGEVYIKST DATA SEQUENCE ETGQFLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKHWFV DATA SEQUENCE GLKKNGRSKL GPRTHFGQKA ILFLPLP 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.613 176.600 0.022 0.000 0.988 10 K CA 0.000 56.300 56.287 0.021 0.000 0.838 10 K CB 0.000 32.517 32.500 0.029 0.000 1.064 11 P HA 0.099 nan 4.420 nan 0.000 0.256 11 P C -0.647 176.662 177.300 0.016 0.000 1.173 11 P CA 0.335 63.440 63.100 0.007 0.000 0.768 11 P CB 0.587 32.281 31.700 -0.009 0.000 0.758 12 K N 3.407 123.824 120.400 0.029 0.000 2.244 12 K HA 0.418 4.738 4.320 0.000 0.000 0.260 12 K C -0.207 176.431 176.600 0.063 0.000 0.951 12 K CA -1.064 55.254 56.287 0.051 0.000 0.826 12 K CB 1.203 33.743 32.500 0.067 0.000 1.108 12 K HN 0.212 nan 8.250 nan 0.000 0.433 13 L N 2.533 123.812 121.223 0.093 0.000 2.350 13 L HA 0.303 4.643 4.340 0.000 0.000 0.275 13 L C -0.300 176.734 176.870 0.274 0.000 1.099 13 L CA -0.621 54.310 54.840 0.152 0.000 0.808 13 L CB 0.435 42.583 42.059 0.147 0.000 1.149 13 L HN 0.352 nan 8.230 nan 0.000 0.442 14 L N 4.312 125.740 121.223 0.341 0.000 2.297 14 L HA 0.245 4.585 4.340 0.000 0.000 0.277 14 L C -0.887 176.290 176.870 0.511 0.000 1.040 14 L CA -0.291 54.763 54.840 0.356 0.000 0.867 14 L CB 0.092 42.231 42.059 0.133 0.000 1.244 14 L HN 0.367 nan 8.230 nan 0.000 0.433 15 Y N 3.885 124.373 120.300 0.314 0.000 2.584 15 Y HA 0.175 4.725 4.550 0.000 0.000 0.351 15 Y C 0.349 176.306 175.900 0.095 0.000 1.030 15 Y CA -0.231 57.907 58.100 0.063 0.000 1.332 15 Y CB 0.474 38.950 38.460 0.027 0.000 1.148 15 Y HN 0.653 nan 8.280 nan 0.000 0.528 16 C N 5.178 124.201 119.300 -0.461 0.000 2.463 16 C HA 0.239 4.700 4.460 0.000 0.000 0.380 16 C C 1.951 176.437 174.990 -0.840 0.000 1.264 16 C CA 0.407 58.996 59.018 -0.715 0.000 2.161 16 C CB 0.248 27.615 27.740 -0.621 0.000 2.515 16 C HN 1.082 nan 8.230 nan 0.000 0.565 17 S N 3.736 119.058 115.700 -0.631 0.000 2.368 17 S HA -0.132 4.338 4.470 0.000 0.000 0.225 17 S C 1.548 175.908 174.600 -0.401 0.000 1.030 17 S CA 1.827 59.725 58.200 -0.503 0.000 0.999 17 S CB -0.521 62.361 63.200 -0.530 0.000 0.844 17 S HN 0.920 nan 8.310 nan 0.000 0.459 18 N N 0.941 119.433 118.700 -0.348 0.000 2.058 18 N HA -0.031 4.709 4.740 0.000 0.000 0.205 18 N C 1.693 177.132 175.510 -0.118 0.000 1.185 18 N CA 1.620 54.553 53.050 -0.195 0.000 0.945 18 N CB -1.217 37.186 38.487 -0.141 0.000 0.958 18 N HN 0.362 nan 8.380 nan 0.000 0.388 19 G N -1.730 107.121 108.800 0.084 0.000 2.601 19 G HA2 0.035 3.995 3.960 0.000 0.000 0.214 19 G HA3 0.035 3.995 3.960 0.000 0.000 0.214 19 G C 0.742 175.380 174.900 -0.437 0.000 1.132 19 G CA 1.134 46.203 45.100 -0.053 0.000 0.761 19 G HN 1.007 nan 8.290 nan 0.000 0.550 20 G N -1.968 106.600 108.800 -0.386 0.000 2.165 20 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 20 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 20 G C 0.099 174.670 174.900 -0.547 0.000 1.035 20 G CA 0.116 44.947 45.100 -0.448 0.000 0.744 20 G HN 0.468 nan 8.290 nan 0.000 0.501 21 Y N -1.323 118.734 120.300 -0.405 0.000 2.436 21 Y HA 0.773 5.323 4.550 0.000 0.000 0.336 21 Y C 0.652 176.263 175.900 -0.482 0.000 1.318 21 Y CA -0.839 57.087 58.100 -0.289 0.000 1.493 21 Y CB 0.643 39.044 38.460 -0.098 0.000 1.547 21 Y HN 0.062 nan 8.280 nan 0.000 0.549 22 F N 0.518 120.657 119.950 0.316 0.000 2.529 22 F HA 0.332 4.859 4.527 0.000 0.000 0.320 22 F C -0.740 175.177 175.800 0.195 0.000 1.118 22 F CA -0.972 57.172 58.000 0.239 0.000 0.915 22 F CB 1.347 40.462 39.000 0.193 0.000 1.161 22 F HN 0.126 nan 8.300 nan 0.000 0.445 23 L N 5.356 126.774 121.223 0.326 0.000 2.530 23 L HA 0.218 4.558 4.340 0.000 0.000 0.273 23 L C 0.173 177.115 176.870 0.120 0.000 1.141 23 L CA 0.476 55.406 54.840 0.149 0.000 0.905 23 L CB -0.239 41.788 42.059 -0.052 0.000 1.202 23 L HN 0.572 nan 8.230 nan 0.000 0.473 24 R N 6.148 126.709 120.500 0.102 0.000 2.532 24 R HA 0.494 4.834 4.340 0.000 0.000 0.295 24 R C -1.069 175.258 176.300 0.045 0.000 0.968 24 R CA -0.704 55.455 56.100 0.099 0.000 0.916 24 R CB 1.000 31.377 30.300 0.128 0.000 1.124 24 R HN 0.719 nan 8.270 nan 0.000 0.463 25 I N 6.337 126.938 120.570 0.051 0.000 2.442 25 I HA 0.127 4.298 4.170 0.000 0.000 0.279 25 I C 0.154 176.238 176.117 -0.054 0.000 1.081 25 I CA -0.830 60.475 61.300 0.009 0.000 1.197 25 I CB 0.908 38.915 38.000 0.012 0.000 1.394 25 I HN 0.358 nan 8.210 nan 0.000 0.488 26 L N 7.723 128.871 121.223 -0.125 0.000 2.473 26 L HA 0.018 4.358 4.340 0.000 0.000 0.280 26 L C -1.116 175.625 176.870 -0.215 0.000 1.266 26 L CA -0.886 53.783 54.840 -0.286 0.000 0.824 26 L CB -0.439 41.515 42.059 -0.175 0.000 1.091 26 L HN 0.294 nan 8.230 nan 0.000 0.534 27 P HA -0.026 nan 4.420 nan 0.000 0.245 27 P C 0.278 177.557 177.300 -0.036 0.000 1.212 27 P CA 0.547 63.590 63.100 -0.096 0.000 0.774 27 P CB 0.130 31.791 31.700 -0.065 0.000 0.999 28 D N -2.048 118.330 120.400 -0.037 0.000 2.398 28 D HA 0.186 4.827 4.640 0.000 0.000 0.210 28 D C 1.062 177.383 176.300 0.034 0.000 1.094 28 D CA -0.134 53.866 54.000 0.001 0.000 0.839 28 D CB -0.576 40.220 40.800 -0.006 0.000 0.963 28 D HN 0.062 nan 8.370 nan 0.000 0.506 29 G N -0.255 108.568 108.800 0.037 0.000 2.356 29 G HA2 -0.156 3.804 3.960 0.000 0.000 0.233 29 G HA3 -0.156 3.804 3.960 0.000 0.000 0.233 29 G C -0.225 174.725 174.900 0.082 0.000 1.105 29 G CA -0.083 45.074 45.100 0.094 0.000 0.861 29 G HN 0.320 nan 8.290 nan 0.000 0.493 30 T N 0.681 115.251 114.554 0.027 0.000 2.864 30 T HA 0.492 4.842 4.350 0.000 0.000 0.310 30 T C 0.302 175.006 174.700 0.006 0.000 1.040 30 T CA -0.394 61.719 62.100 0.021 0.000 0.977 30 T CB 1.884 70.749 68.868 -0.005 0.000 0.976 30 T HN 0.553 nan 8.240 nan 0.000 0.459 31 V N 6.059 125.984 119.914 0.018 0.000 2.368 31 V HA 0.449 4.570 4.120 0.000 0.000 0.266 31 V C 0.039 176.123 176.094 -0.017 0.000 1.045 31 V CA -0.597 61.701 62.300 -0.004 0.000 0.899 31 V CB 0.319 32.134 31.823 -0.014 0.000 1.006 31 V HN 0.948 nan 8.190 nan 0.000 0.470 32 D N 3.567 123.956 120.400 -0.019 0.000 2.867 32 D HA 0.711 5.351 4.640 0.000 0.000 0.308 32 D C -0.178 176.103 176.300 -0.033 0.000 1.202 32 D CA -0.527 53.445 54.000 -0.047 0.000 1.035 32 D CB 1.845 42.614 40.800 -0.051 0.000 1.427 32 D HN 0.567 nan 8.370 nan 0.000 0.570 33 G N -1.612 107.125 108.800 -0.106 0.000 2.571 33 G HA2 0.523 4.483 3.960 0.000 0.000 0.304 33 G HA3 0.523 4.483 3.960 0.000 0.000 0.304 33 G C -1.349 173.636 174.900 0.142 0.000 1.314 33 G CA -0.604 44.494 45.100 -0.004 0.000 0.975 33 G HN 0.484 nan 8.290 nan 0.000 0.485 34 T N -0.275 114.493 114.554 0.356 0.000 2.863 34 T HA 0.405 4.755 4.350 0.000 0.000 0.285 34 T C 0.688 175.690 174.700 0.505 0.000 1.009 34 T CA -0.712 61.635 62.100 0.411 0.000 0.989 34 T CB 1.189 70.212 68.868 0.258 0.000 1.004 34 T HN 0.394 nan 8.240 nan 0.000 0.455 35 K N 2.147 122.750 120.400 0.339 0.000 2.458 35 K HA 0.108 4.428 4.320 0.000 0.000 0.194 35 K C 0.044 176.854 176.600 0.349 0.000 1.024 35 K CA -0.319 56.116 56.287 0.247 0.000 1.108 35 K CB 0.224 32.696 32.500 -0.048 0.000 0.846 35 K HN 0.449 nan 8.250 nan 0.000 0.518 36 D N 2.653 123.221 120.400 0.279 0.000 2.363 36 D HA -0.041 4.599 4.640 0.000 0.000 0.263 36 D C 0.722 177.054 176.300 0.054 0.000 1.258 36 D CA 0.198 54.288 54.000 0.150 0.000 0.907 36 D CB 0.621 41.479 40.800 0.096 0.000 1.107 36 D HN 0.074 nan 8.370 nan 0.000 0.495 37 R N 2.202 122.711 120.500 0.014 0.000 2.346 37 R HA -0.050 4.290 4.340 0.000 0.000 0.199 37 R C 0.859 177.004 176.300 -0.259 0.000 1.015 37 R CA 0.471 56.409 56.100 -0.269 0.000 1.058 37 R CB 0.092 30.335 30.300 -0.095 0.000 0.921 37 R HN 0.276 nan 8.270 nan 0.000 0.475 38 S N -1.245 114.370 115.700 -0.141 0.000 2.730 38 S HA 0.036 4.506 4.470 0.000 0.000 0.244 38 S C -0.121 174.421 174.600 -0.096 0.000 1.022 38 S CA -0.744 57.388 58.200 -0.114 0.000 1.014 38 S CB 0.272 63.434 63.200 -0.064 0.000 0.963 38 S HN 0.238 nan 8.310 nan 0.000 0.540 39 D N 1.920 122.268 120.400 -0.087 0.000 2.417 39 D HA 0.209 4.849 4.640 0.000 0.000 0.250 39 D C 1.079 177.319 176.300 -0.100 0.000 1.166 39 D CA 0.573 54.549 54.000 -0.040 0.000 0.881 39 D CB 1.459 42.287 40.800 0.046 0.000 1.164 39 D HN 0.531 nan 8.370 nan 0.000 0.467 40 Q N 3.581 123.280 119.800 -0.168 0.000 2.491 40 Q HA -0.079 4.261 4.340 0.000 0.000 0.214 40 Q C 0.591 176.298 176.000 -0.489 0.000 0.970 40 Q CA 1.045 56.664 55.803 -0.307 0.000 0.960 40 Q CB -0.427 28.098 28.738 -0.355 0.000 0.996 40 Q HN 0.592 nan 8.270 nan 0.000 0.524 41 H N -1.098 117.964 119.070 -0.014 0.000 2.767 41 H HA 0.240 4.796 4.556 0.000 0.000 0.260 41 H C 1.204 176.534 175.328 0.004 0.000 1.172 41 H CA 0.242 56.287 56.048 -0.005 0.000 1.048 41 H CB 0.499 30.265 29.762 0.008 0.000 1.697 41 H HN 0.709 nan 8.280 nan 0.000 0.606 42 I N -2.074 118.521 120.570 0.041 0.000 4.082 42 I HA 0.254 4.425 4.170 0.000 0.000 0.337 42 I C -0.363 175.757 176.117 0.005 0.000 1.352 42 I CA -0.137 61.190 61.300 0.046 0.000 1.097 42 I CB 0.361 38.367 38.000 0.010 0.000 1.048 42 I HN -0.182 nan 8.210 nan 0.000 0.393 43 Q N 2.516 122.301 119.800 -0.025 0.000 2.472 43 Q HA 0.416 4.756 4.340 0.000 0.000 0.227 43 Q C -1.005 174.988 176.000 -0.011 0.000 1.156 43 Q CA -0.159 55.627 55.803 -0.028 0.000 0.924 43 Q CB 1.034 29.741 28.738 -0.052 0.000 1.354 43 Q HN 0.279 nan 8.270 nan 0.000 0.525 44 L N 1.853 123.077 121.223 0.003 0.000 2.379 44 L HA 0.509 4.849 4.340 0.000 0.000 0.269 44 L C 0.384 177.259 176.870 0.008 0.000 1.084 44 L CA 0.044 54.883 54.840 -0.002 0.000 0.802 44 L CB 1.015 43.063 42.059 -0.018 0.000 1.175 44 L HN 0.532 nan 8.230 nan 0.000 0.448 45 Q N 3.132 122.940 119.800 0.014 0.000 2.322 45 Q HA 0.604 4.944 4.340 0.000 0.000 0.265 45 Q C -1.060 174.981 176.000 0.068 0.000 0.985 45 Q CA -0.517 55.305 55.803 0.033 0.000 0.849 45 Q CB 1.492 30.243 28.738 0.021 0.000 1.274 45 Q HN 0.590 nan 8.270 nan 0.000 0.449 46 L N 2.681 123.952 121.223 0.080 0.000 2.272 46 L HA 0.584 4.924 4.340 0.000 0.000 0.284 46 L C 0.220 177.175 176.870 0.142 0.000 1.045 46 L CA -0.615 54.294 54.840 0.116 0.000 0.842 46 L CB 0.964 43.094 42.059 0.119 0.000 1.224 46 L HN 0.918 nan 8.230 nan 0.000 0.430 47 A N 3.825 126.759 122.820 0.191 0.000 2.798 47 A HA 0.552 4.872 4.320 0.000 0.000 0.316 47 A C 0.834 178.560 177.584 0.236 0.000 1.506 47 A CA -0.420 51.740 52.037 0.204 0.000 1.162 47 A CB 0.152 19.302 19.000 0.250 0.000 1.138 47 A HN 0.759 nan 8.150 nan 0.000 0.532 48 A N 2.700 125.624 122.820 0.174 0.000 2.505 48 A HA 0.296 4.616 4.320 0.000 0.000 0.271 48 A C 0.461 178.147 177.584 0.169 0.000 1.112 48 A CA 0.245 52.378 52.037 0.160 0.000 0.781 48 A CB -0.103 18.967 19.000 0.118 0.000 1.059 48 A HN 0.687 nan 8.150 nan 0.000 0.508 49 E N 2.029 122.351 120.200 0.204 0.000 2.751 49 E HA 0.514 4.865 4.350 0.000 0.000 0.219 49 E C 0.201 176.878 176.600 0.128 0.000 1.060 49 E CA 0.812 57.338 56.400 0.209 0.000 0.893 49 E CB 0.273 30.219 29.700 0.410 0.000 1.300 49 E HN 1.247 nan 8.360 nan 0.000 0.433 50 S N -0.697 115.056 115.700 0.089 0.000 3.983 50 S HA 0.044 4.514 4.470 0.000 0.000 0.609 50 S C -0.171 174.458 174.600 0.049 0.000 0.797 50 S CA -0.305 57.929 58.200 0.056 0.000 1.096 50 S CB -0.970 62.254 63.200 0.038 0.000 0.780 50 S HN 0.526 nan 8.310 nan 0.000 0.845 51 I N 0.325 120.916 120.570 0.035 0.000 2.325 51 I HA 0.820 4.990 4.170 0.000 0.000 0.291 51 I C 2.030 178.165 176.117 0.030 0.000 1.019 51 I CA 0.868 62.188 61.300 0.034 0.000 1.302 51 I CB -0.197 37.818 38.000 0.025 0.000 1.401 51 I HN 2.727 nan 8.210 nan 0.000 0.485 52 G N 3.392 112.216 108.800 0.040 0.000 2.179 52 G HA2 -0.171 3.789 3.960 0.000 0.000 0.260 52 G HA3 -0.171 3.789 3.960 0.000 0.000 0.260 52 G C 0.097 175.027 174.900 0.051 0.000 0.977 52 G CA 0.461 45.584 45.100 0.039 0.000 0.641 52 G HN 1.034 nan 8.290 nan 0.000 0.533 53 E N -0.946 119.286 120.200 0.054 0.000 2.299 53 E HA 0.782 5.132 4.350 0.000 0.000 0.260 53 E C 0.048 176.699 176.600 0.083 0.000 0.944 53 E CA -0.507 55.925 56.400 0.052 0.000 0.815 53 E CB 2.853 32.552 29.700 -0.000 0.000 1.252 53 E HN 0.892 nan 8.360 nan 0.000 0.418 54 V N -2.028 117.927 119.914 0.068 0.000 3.279 54 V HA 0.463 4.583 4.120 0.000 0.000 0.296 54 V C -1.897 174.189 176.094 -0.013 0.000 1.470 54 V CA -1.113 61.259 62.300 0.121 0.000 1.065 54 V CB 1.065 33.022 31.823 0.223 0.000 1.124 54 V HN 0.663 nan 8.190 nan 0.000 0.461 55 Y N 0.520 120.920 120.300 0.168 0.000 2.326 55 Y HA 0.740 5.290 4.550 0.000 0.000 0.329 55 Y C -0.118 175.891 175.900 0.183 0.000 0.973 55 Y CA -0.604 57.605 58.100 0.181 0.000 1.162 55 Y CB 1.984 40.557 38.460 0.188 0.000 1.147 55 Y HN 0.571 nan 8.280 nan 0.000 0.456 56 I N 5.018 125.753 120.570 0.276 0.000 2.276 56 I HA 0.187 4.357 4.170 0.000 0.000 0.290 56 I C -0.086 176.149 176.117 0.198 0.000 1.109 56 I CA -0.304 61.076 61.300 0.132 0.000 1.229 56 I CB 0.210 38.158 38.000 -0.088 0.000 1.452 56 I HN 0.363 nan 8.210 nan 0.000 0.497 57 K N 5.454 125.968 120.400 0.190 0.000 2.248 57 K HA 0.285 4.605 4.320 0.000 0.000 0.281 57 K C -0.030 176.554 176.600 -0.028 0.000 1.054 57 K CA -0.329 55.998 56.287 0.067 0.000 0.903 57 K CB 1.271 33.729 32.500 -0.069 0.000 1.077 57 K HN 0.439 nan 8.250 nan 0.000 0.474 58 S N 3.503 119.177 115.700 -0.044 0.000 2.481 58 S HA 0.004 4.474 4.470 0.000 0.000 0.282 58 S C 0.902 175.463 174.600 -0.065 0.000 1.243 58 S CA -0.273 57.908 58.200 -0.031 0.000 1.078 58 S CB 0.441 63.644 63.200 0.006 0.000 0.916 58 S HN 0.728 nan 8.310 nan 0.000 0.495 59 T N 4.640 119.164 114.554 -0.051 0.000 2.569 59 T HA -0.134 4.216 4.350 0.000 0.000 0.263 59 T C 1.665 176.330 174.700 -0.059 0.000 1.074 59 T CA 1.081 63.141 62.100 -0.066 0.000 1.176 59 T CB -0.712 68.126 68.868 -0.051 0.000 0.863 59 T HN 0.744 nan 8.240 nan 0.000 0.410 60 E N 0.843 121.017 120.200 -0.043 0.000 2.257 60 E HA -0.292 4.058 4.350 0.000 0.000 0.229 60 E C 2.377 178.970 176.600 -0.012 0.000 1.089 60 E CA 2.516 58.895 56.400 -0.036 0.000 0.947 60 E CB -0.396 29.272 29.700 -0.054 0.000 0.808 60 E HN 0.769 nan 8.360 nan 0.000 0.471 61 T N -4.695 109.862 114.554 0.006 0.000 3.001 61 T HA 0.318 4.668 4.350 0.000 0.000 0.251 61 T C 1.435 176.100 174.700 -0.058 0.000 1.040 61 T CA 1.027 63.128 62.100 0.002 0.000 0.985 61 T CB 0.851 69.745 68.868 0.043 0.000 1.011 61 T HN 0.327 nan 8.240 nan 0.000 0.509 62 G N 1.619 110.355 108.800 -0.106 0.000 2.189 62 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 62 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 62 G C 0.057 174.762 174.900 -0.326 0.000 0.975 62 G CA 0.663 45.627 45.100 -0.226 0.000 0.644 62 G HN 0.770 nan 8.290 nan 0.000 0.537 63 Q N -0.829 118.878 119.800 -0.155 0.000 2.526 63 Q HA 0.671 5.012 4.340 0.000 0.000 0.207 63 Q C -0.030 175.926 176.000 -0.073 0.000 1.078 63 Q CA 0.019 55.764 55.803 -0.096 0.000 1.041 63 Q CB 0.383 29.149 28.738 0.047 0.000 1.228 63 Q HN 0.371 nan 8.270 nan 0.000 0.603 64 F N -0.756 119.201 119.950 0.012 0.000 2.579 64 F HA 0.413 4.940 4.527 0.000 0.000 0.324 64 F C -0.255 175.529 175.800 -0.026 0.000 1.058 64 F CA -1.155 56.864 58.000 0.032 0.000 0.944 64 F CB 0.799 39.864 39.000 0.109 0.000 1.245 64 F HN 0.292 nan 8.300 nan 0.000 0.477 65 L N 2.100 123.448 121.223 0.208 0.000 2.426 65 L HA 0.643 4.983 4.340 0.000 0.000 0.271 65 L C -0.135 176.801 176.870 0.111 0.000 1.169 65 L CA -0.063 54.821 54.840 0.074 0.000 0.836 65 L CB 0.905 42.982 42.059 0.029 0.000 1.112 65 L HN 0.911 nan 8.230 nan 0.000 0.465 66 A N 5.641 128.416 122.820 -0.075 0.000 2.606 66 A HA 0.662 4.982 4.320 0.000 0.000 0.293 66 A C -1.286 176.352 177.584 0.091 0.000 1.082 66 A CA -0.653 51.323 52.037 -0.102 0.000 0.685 66 A CB 1.951 20.606 19.000 -0.575 0.000 1.284 66 A HN 0.713 nan 8.150 nan 0.000 0.408 67 M N 2.524 122.278 119.600 0.257 0.000 2.142 67 M HA 0.369 4.850 4.480 0.000 0.000 0.299 67 M C -0.890 175.632 176.300 0.370 0.000 0.960 67 M CA -0.598 54.914 55.300 0.353 0.000 0.920 67 M CB 1.129 33.967 32.600 0.398 0.000 1.541 67 M HN 0.969 nan 8.290 nan 0.000 0.429 68 D N 2.762 123.384 120.400 0.370 0.000 2.393 68 D HA 0.068 4.708 4.640 0.000 0.000 0.246 68 D C 0.825 177.247 176.300 0.203 0.000 1.275 68 D CA 0.231 54.382 54.000 0.253 0.000 0.979 68 D CB 0.543 41.390 40.800 0.079 0.000 1.101 68 D HN 0.728 nan 8.370 nan 0.000 0.505 69 T N -2.998 111.689 114.554 0.222 0.000 3.051 69 T HA -0.090 4.260 4.350 0.000 0.000 0.269 69 T C 0.776 175.654 174.700 0.296 0.000 1.127 69 T CA 0.770 63.048 62.100 0.297 0.000 1.107 69 T CB -0.154 68.878 68.868 0.273 0.000 0.898 69 T HN 0.359 nan 8.240 nan 0.000 0.517 70 D N 1.083 121.528 120.400 0.074 0.000 2.354 70 D HA 0.221 4.862 4.640 0.000 0.000 0.209 70 D C 1.670 177.712 176.300 -0.429 0.000 1.015 70 D CA 0.885 54.852 54.000 -0.055 0.000 0.867 70 D CB 0.257 41.022 40.800 -0.059 0.000 0.933 70 D HN 0.624 nan 8.370 nan 0.000 0.520 71 G N 1.356 109.838 108.800 -0.529 0.000 2.154 71 G HA2 -0.224 3.736 3.960 0.000 0.000 0.186 71 G HA3 -0.224 3.736 3.960 0.000 0.000 0.186 71 G C 0.037 174.768 174.900 -0.281 0.000 1.000 71 G CA -0.140 44.502 45.100 -0.763 0.000 0.664 71 G HN 0.330 nan 8.290 nan 0.000 0.513 72 L N 1.621 122.775 121.223 -0.114 0.000 2.290 72 L HA 0.655 4.995 4.340 0.000 0.000 0.284 72 L C 0.277 177.228 176.870 0.137 0.000 1.078 72 L CA -1.119 53.716 54.840 -0.009 0.000 0.815 72 L CB 0.459 42.513 42.059 -0.007 0.000 1.162 72 L HN 0.011 nan 8.230 nan 0.000 0.435 73 L N 6.273 127.562 121.223 0.110 0.000 2.367 73 L HA 0.327 4.667 4.340 0.000 0.000 0.275 73 L C -0.379 176.617 176.870 0.211 0.000 1.129 73 L CA 0.180 55.106 54.840 0.142 0.000 0.839 73 L CB 0.544 42.627 42.059 0.041 0.000 1.133 73 L HN 0.618 nan 8.230 nan 0.000 0.453 74 Y N 0.092 120.428 120.300 0.060 0.000 2.638 74 Y HA 0.734 5.285 4.550 0.000 0.000 0.335 74 Y C 0.062 176.008 175.900 0.077 0.000 1.155 74 Y CA -1.945 56.185 58.100 0.050 0.000 1.046 74 Y CB 1.148 39.635 38.460 0.045 0.000 1.303 74 Y HN 0.576 nan 8.280 nan 0.000 0.460 75 G N 1.461 110.272 108.800 0.019 0.000 2.393 75 G HA2 0.401 4.361 3.960 0.000 0.000 0.311 75 G HA3 0.401 4.361 3.960 0.000 0.000 0.311 75 G C -0.585 174.313 174.900 -0.003 0.000 1.067 75 G CA -0.297 44.779 45.100 -0.040 0.000 1.000 75 G HN 0.767 nan 8.290 nan 0.000 0.422 76 S N 1.636 117.249 115.700 -0.146 0.000 2.565 76 S HA 0.062 4.532 4.470 0.000 0.000 0.276 76 S C 1.375 176.127 174.600 0.254 0.000 1.326 76 S CA -0.397 57.865 58.200 0.103 0.000 1.045 76 S CB 1.414 64.635 63.200 0.034 0.000 0.918 76 S HN 0.681 nan 8.310 nan 0.000 0.505 77 Q N 2.764 122.710 119.800 0.244 0.000 2.488 77 Q HA 0.115 4.456 4.340 0.000 0.000 0.211 77 Q C -0.129 176.078 176.000 0.345 0.000 0.967 77 Q CA 0.861 56.801 55.803 0.228 0.000 0.926 77 Q CB 0.235 29.062 28.738 0.148 0.000 0.992 77 Q HN 0.655 nan 8.270 nan 0.000 0.506 78 T N 1.121 115.906 114.554 0.386 0.000 2.982 78 T HA 0.376 4.726 4.350 0.000 0.000 0.321 78 T C -2.881 171.736 174.700 -0.138 0.000 1.229 78 T CA -1.604 60.716 62.100 0.367 0.000 1.044 78 T CB 1.622 70.598 68.868 0.181 0.000 1.184 78 T HN -0.052 nan 8.240 nan 0.000 0.477 79 P HA 0.371 nan 4.420 nan 0.000 0.272 79 P C -0.396 176.770 177.300 -0.223 0.000 1.243 79 P CA -0.135 62.511 63.100 -0.757 0.000 0.803 79 P CB 0.517 31.795 31.700 -0.702 0.000 0.974 80 N N -2.097 116.548 118.700 -0.092 0.000 3.496 80 N HA 0.354 5.094 4.740 0.000 0.000 0.331 80 N C 0.571 176.044 175.510 -0.061 0.000 1.532 80 N CA 0.045 53.064 53.050 -0.051 0.000 0.863 80 N CB -0.428 38.035 38.487 -0.040 0.000 1.927 80 N HN 0.317 nan 8.380 nan 0.000 0.529 81 E N -0.118 120.038 120.200 -0.073 0.000 2.415 81 E HA 0.110 4.461 4.350 0.000 0.000 0.197 81 E C 0.651 177.157 176.600 -0.157 0.000 1.007 81 E CA 0.741 57.075 56.400 -0.111 0.000 0.890 81 E CB -0.364 29.288 29.700 -0.080 0.000 0.891 81 E HN 0.581 nan 8.360 nan 0.000 0.496 82 E N -0.622 119.512 120.200 -0.109 0.000 2.478 82 E HA 0.047 4.397 4.350 0.000 0.000 0.194 82 E C 1.493 177.927 176.600 -0.276 0.000 1.045 82 E CA 0.449 56.788 56.400 -0.101 0.000 0.868 82 E CB 0.106 29.855 29.700 0.082 0.000 0.885 82 E HN 0.579 nan 8.360 nan 0.000 0.505 83 C N 0.785 119.907 119.300 -0.298 0.000 2.590 83 C HA 0.135 4.596 4.460 0.000 0.000 0.272 83 C C 0.795 175.396 174.990 -0.648 0.000 1.338 83 C CA -0.550 58.253 59.018 -0.358 0.000 1.746 83 C CB -0.321 27.296 27.740 -0.205 0.000 2.020 83 C HN 0.281 nan 8.230 nan 0.000 0.531 84 L N 2.107 122.948 121.223 -0.636 0.000 2.369 84 L HA 0.328 4.668 4.340 0.000 0.000 0.279 84 L C -0.552 175.958 176.870 -0.599 0.000 1.108 84 L CA 0.594 55.061 54.840 -0.621 0.000 0.852 84 L CB -0.928 40.882 42.059 -0.415 0.000 1.169 84 L HN 0.178 nan 8.230 nan 0.000 0.452 85 F N 3.963 123.840 119.950 -0.122 0.000 2.469 85 F HA 0.472 4.999 4.527 0.000 0.000 0.332 85 F C 0.310 176.153 175.800 0.072 0.000 1.103 85 F CA -0.724 57.298 58.000 0.037 0.000 0.979 85 F CB 1.338 40.428 39.000 0.152 0.000 1.137 85 F HN 0.178 nan 8.300 nan 0.000 0.463 86 L N 2.423 123.781 121.223 0.226 0.000 2.305 86 L HA 0.417 4.757 4.340 0.000 0.000 0.281 86 L C 0.419 177.373 176.870 0.141 0.000 1.085 86 L CA -0.494 54.431 54.840 0.142 0.000 0.813 86 L CB 0.822 42.929 42.059 0.081 0.000 1.157 86 L HN 0.670 nan 8.230 nan 0.000 0.436 87 E N 1.976 122.212 120.200 0.059 0.000 3.638 87 E HA 0.681 5.031 4.350 0.000 0.000 0.289 87 E C -0.160 176.372 176.600 -0.113 0.000 1.464 87 E CA -0.308 55.994 56.400 -0.164 0.000 1.396 87 E CB 0.657 30.297 29.700 -0.101 0.000 1.303 87 E HN 0.629 nan 8.360 nan 0.000 0.785 88 R N 0.114 120.523 120.500 -0.151 0.000 4.963 88 R HA 0.125 4.466 4.340 0.000 0.000 0.301 88 R C -1.206 175.068 176.300 -0.043 0.000 0.836 88 R CA -0.305 55.760 56.100 -0.058 0.000 1.344 88 R CB -1.396 28.897 30.300 -0.012 0.000 1.336 88 R HN 0.464 nan 8.270 nan 0.000 0.587 89 L N 1.297 122.510 121.223 -0.017 0.000 2.456 89 L HA 0.547 4.887 4.340 0.000 0.000 0.266 89 L C 0.704 177.572 176.870 -0.003 0.000 1.258 89 L CA 0.753 55.595 54.840 0.002 0.000 0.823 89 L CB 0.616 42.681 42.059 0.010 0.000 1.100 89 L HN 0.824 nan 8.230 nan 0.000 0.531 90 E N -0.567 119.617 120.200 -0.027 0.000 2.459 90 E HA 0.262 4.613 4.350 0.000 0.000 0.275 90 E C 0.560 177.065 176.600 -0.158 0.000 0.987 90 E CA 0.224 56.610 56.400 -0.025 0.000 0.828 90 E CB 1.068 30.813 29.700 0.075 0.000 1.428 90 E HN 0.503 nan 8.360 nan 0.000 0.457 91 E N 0.956 121.105 120.200 -0.085 0.000 2.160 91 E HA -0.209 4.142 4.350 0.000 0.000 0.195 91 E C 1.065 177.545 176.600 -0.200 0.000 0.991 91 E CA 2.032 58.365 56.400 -0.111 0.000 0.810 91 E CB -0.639 29.055 29.700 -0.011 0.000 0.742 91 E HN 0.451 nan 8.360 nan 0.000 0.466 92 N N -1.704 116.912 118.700 -0.140 0.000 2.204 92 N HA -0.035 4.705 4.740 0.000 0.000 0.219 92 N C -0.140 175.442 175.510 0.121 0.000 1.151 92 N CA 0.568 53.629 53.050 0.018 0.000 0.867 92 N CB 0.224 38.772 38.487 0.102 0.000 1.043 92 N HN 0.546 nan 8.380 nan 0.000 0.516 93 H N -2.038 117.148 119.070 0.193 0.000 3.433 93 H HA -0.154 4.402 4.556 0.000 0.000 0.186 93 H C -0.824 174.588 175.328 0.140 0.000 1.011 93 H CA 0.531 56.666 56.048 0.144 0.000 1.190 93 H CB -1.894 27.910 29.762 0.071 0.000 1.057 93 H HN 0.253 nan 8.280 nan 0.000 0.349 94 Y N 1.400 121.735 120.300 0.058 0.000 2.436 94 Y HA 0.454 5.004 4.550 0.000 0.000 0.336 94 Y C 1.338 177.284 175.900 0.077 0.000 1.318 94 Y CA -0.439 57.720 58.100 0.097 0.000 1.493 94 Y CB 0.623 39.118 38.460 0.058 0.000 1.547 94 Y HN 0.028 nan 8.280 nan 0.000 0.549 95 N N -0.955 117.909 118.700 0.274 0.000 2.328 95 N HA 0.485 5.225 4.740 0.000 0.000 0.299 95 N C -1.464 174.105 175.510 0.097 0.000 1.179 95 N CA -0.611 52.493 53.050 0.088 0.000 0.793 95 N CB 1.901 40.355 38.487 -0.054 0.000 1.366 95 N HN 0.431 nan 8.380 nan 0.000 0.493 96 T N 0.756 115.264 114.554 -0.077 0.000 2.841 96 T HA 0.469 4.819 4.350 0.000 0.000 0.283 96 T C -1.019 173.639 174.700 -0.069 0.000 1.000 96 T CA -0.422 61.732 62.100 0.090 0.000 0.977 96 T CB 0.556 69.517 68.868 0.155 0.000 0.979 96 T HN 0.226 nan 8.240 nan 0.000 0.446 97 Y N 2.050 122.557 120.300 0.345 0.000 2.356 97 Y HA 0.492 5.042 4.550 0.000 0.000 0.334 97 Y C 0.210 176.388 175.900 0.462 0.000 0.958 97 Y CA -1.329 56.950 58.100 0.298 0.000 1.196 97 Y CB 0.716 39.187 38.460 0.019 0.000 1.137 97 Y HN 0.454 nan 8.280 nan 0.000 0.485 98 I N 2.704 123.588 120.570 0.523 0.000 2.365 98 I HA 0.108 4.278 4.170 0.000 0.000 0.291 98 I C 0.485 176.860 176.117 0.431 0.000 1.004 98 I CA -0.147 61.355 61.300 0.338 0.000 1.311 98 I CB 1.462 39.497 38.000 0.058 0.000 1.401 98 I HN 0.567 nan 8.210 nan 0.000 0.491 99 S N 6.612 122.572 115.700 0.434 0.000 2.555 99 S HA -0.048 4.422 4.470 0.000 0.000 0.293 99 S C 1.330 175.936 174.600 0.010 0.000 1.248 99 S CA 0.093 58.429 58.200 0.227 0.000 1.096 99 S CB 0.061 63.495 63.200 0.391 0.000 0.881 99 S HN 0.695 nan 8.310 nan 0.000 0.498 100 K N 3.884 124.186 120.400 -0.163 0.000 2.281 100 K HA -0.089 4.231 4.320 0.000 0.000 0.203 100 K C 1.727 178.218 176.600 -0.183 0.000 1.046 100 K CA 1.126 57.321 56.287 -0.152 0.000 0.938 100 K CB -0.028 32.353 32.500 -0.199 0.000 0.737 100 K HN 0.595 nan 8.250 nan 0.000 0.458 101 K N -0.528 119.746 120.400 -0.211 0.000 2.374 101 K HA -0.020 4.300 4.320 0.000 0.000 0.196 101 K C -0.126 176.075 176.600 -0.665 0.000 1.023 101 K CA 0.277 56.346 56.287 -0.364 0.000 1.103 101 K CB 0.395 32.697 32.500 -0.331 0.000 0.848 101 K HN 0.247 nan 8.250 nan 0.000 0.528 102 H N -1.239 117.718 119.070 -0.189 0.000 2.885 102 H HA 0.201 4.757 4.556 0.000 0.000 0.237 102 H C 0.617 175.762 175.328 -0.306 0.000 1.229 102 H CA 0.158 55.997 56.048 -0.349 0.000 0.947 102 H CB 1.207 30.736 29.762 -0.389 0.000 2.223 102 H HN 0.156 nan 8.280 nan 0.000 0.628 103 A N 0.608 123.313 122.820 -0.193 0.000 2.067 103 A HA -0.127 4.193 4.320 0.000 0.000 0.219 103 A C 1.926 179.251 177.584 -0.431 0.000 1.158 103 A CA 1.285 53.203 52.037 -0.198 0.000 0.661 103 A CB 0.110 19.027 19.000 -0.138 0.000 0.801 103 A HN 0.290 nan 8.150 nan 0.000 0.452 104 E N 0.605 120.539 120.200 -0.444 0.000 2.060 104 E HA -0.079 4.271 4.350 0.000 0.000 0.189 104 E C 1.713 177.956 176.600 -0.596 0.000 0.974 104 E CA 1.210 57.289 56.400 -0.534 0.000 0.808 104 E CB -0.130 29.371 29.700 -0.332 0.000 0.768 104 E HN 0.629 nan 8.360 nan 0.000 0.453 105 K N 0.059 120.184 120.400 -0.459 0.000 2.504 105 K HA -0.002 4.318 4.320 0.000 0.000 0.195 105 K C -0.273 176.233 176.600 -0.157 0.000 1.036 105 K CA 0.672 56.717 56.287 -0.402 0.000 0.984 105 K CB -0.307 31.729 32.500 -0.774 0.000 0.788 105 K HN 0.300 nan 8.250 nan 0.000 0.488 106 H N -0.996 117.991 119.070 -0.138 0.000 2.861 106 H HA -0.119 4.437 4.556 0.000 0.000 0.289 106 H C -0.903 174.348 175.328 -0.128 0.000 1.176 106 H CA 0.124 56.070 56.048 -0.169 0.000 1.146 106 H CB -1.558 28.152 29.762 -0.086 0.000 1.330 106 H HN 0.282 nan 8.280 nan 0.000 0.379 107 W N 1.264 122.525 121.300 -0.065 0.000 2.655 107 W HA 0.199 4.859 4.660 0.000 0.000 0.333 107 W C 0.262 176.770 176.519 -0.017 0.000 1.382 107 W CA -0.233 57.109 57.345 -0.006 0.000 1.398 107 W CB -1.183 28.295 29.460 0.030 0.000 1.481 107 W HN 0.060 nan 8.180 nan 0.000 0.526 108 F N 1.186 121.365 119.950 0.381 0.000 2.368 108 F HA 0.295 4.822 4.527 0.000 0.000 0.308 108 F C 0.681 176.623 175.800 0.237 0.000 1.198 108 F CA -0.820 57.372 58.000 0.320 0.000 1.130 108 F CB 0.113 39.281 39.000 0.280 0.000 1.300 108 F HN -0.293 nan 8.300 nan 0.000 0.537 109 V N 1.200 121.402 119.914 0.480 0.000 2.368 109 V HA 0.674 4.795 4.120 0.000 0.000 0.266 109 V C 0.304 176.604 176.094 0.342 0.000 1.045 109 V CA -0.122 62.304 62.300 0.210 0.000 0.899 109 V CB 0.258 32.023 31.823 -0.097 0.000 1.006 109 V HN 0.861 nan 8.190 nan 0.000 0.470 110 G N 4.254 113.205 108.800 0.252 0.000 2.677 110 G HA2 0.726 4.687 3.960 0.000 0.000 0.291 110 G HA3 0.726 4.687 3.960 0.000 0.000 0.291 110 G C -1.646 173.335 174.900 0.135 0.000 1.435 110 G CA -0.719 44.537 45.100 0.261 0.000 0.826 110 G HN 0.525 nan 8.290 nan 0.000 0.491 111 L N -0.359 120.901 121.223 0.061 0.000 2.286 111 L HA 0.647 4.987 4.340 0.000 0.000 0.265 111 L C 0.316 177.132 176.870 -0.089 0.000 1.012 111 L CA -1.030 53.789 54.840 -0.035 0.000 0.818 111 L CB 2.156 44.172 42.059 -0.071 0.000 1.337 111 L HN 0.378 nan 8.230 nan 0.000 0.438 112 K N -0.303 120.021 120.400 -0.126 0.000 2.168 112 K HA 0.468 4.788 4.320 0.000 0.000 0.239 112 K C 0.556 177.113 176.600 -0.073 0.000 0.999 112 K CA -0.320 55.909 56.287 -0.097 0.000 0.900 112 K CB 1.229 33.675 32.500 -0.090 0.000 1.111 112 K HN 0.531 nan 8.250 nan 0.000 0.452 113 K N 0.731 121.123 120.400 -0.014 0.000 2.487 113 K HA -0.065 4.255 4.320 0.000 0.000 0.192 113 K C 0.942 177.615 176.600 0.122 0.000 1.027 113 K CA 1.374 57.711 56.287 0.084 0.000 1.054 113 K CB -0.853 31.672 32.500 0.041 0.000 0.824 113 K HN 0.696 nan 8.250 nan 0.000 0.510 114 N N -1.146 117.564 118.700 0.017 0.000 2.353 114 N HA 0.141 4.881 4.740 0.000 0.000 0.185 114 N C 1.186 176.666 175.510 -0.049 0.000 1.098 114 N CA 0.939 54.002 53.050 0.021 0.000 0.872 114 N CB 0.512 38.993 38.487 -0.010 0.000 0.970 114 N HN 0.542 nan 8.380 nan 0.000 0.467 115 G N -0.694 107.934 108.800 -0.286 0.000 2.163 115 G HA2 -0.228 3.733 3.960 0.000 0.000 0.213 115 G HA3 -0.228 3.733 3.960 0.000 0.000 0.213 115 G C -0.215 174.465 174.900 -0.367 0.000 0.991 115 G CA -0.251 44.476 45.100 -0.621 0.000 0.653 115 G HN 0.440 nan 8.290 nan 0.000 0.518 116 R N 1.157 121.520 120.500 -0.229 0.000 2.486 116 R HA 0.554 4.894 4.340 0.000 0.000 0.286 116 R C 0.840 177.064 176.300 -0.126 0.000 0.999 116 R CA 0.340 56.355 56.100 -0.142 0.000 0.993 116 R CB 0.993 31.237 30.300 -0.093 0.000 1.084 116 R HN 0.499 nan 8.270 nan 0.000 0.487 117 S N 2.670 118.318 115.700 -0.086 0.000 2.531 117 S HA 0.135 4.605 4.470 0.000 0.000 0.279 117 S C 0.121 174.691 174.600 -0.051 0.000 1.305 117 S CA -0.561 57.605 58.200 -0.056 0.000 1.058 117 S CB 1.133 64.314 63.200 -0.032 0.000 0.899 117 S HN 0.484 nan 8.310 nan 0.000 0.493 118 K N 2.110 122.487 120.400 -0.038 0.000 2.295 118 K HA 0.261 4.581 4.320 0.000 0.000 0.270 118 K C -0.320 176.237 176.600 -0.071 0.000 1.011 118 K CA -0.385 55.872 56.287 -0.049 0.000 0.953 118 K CB 0.299 32.782 32.500 -0.028 0.000 0.956 118 K HN 0.656 nan 8.250 nan 0.000 0.477 119 L N 2.713 123.868 121.223 -0.114 0.000 2.380 119 L HA 0.059 4.400 4.340 0.000 0.000 0.273 119 L C 1.779 178.469 176.870 -0.300 0.000 1.138 119 L CA -0.034 54.687 54.840 -0.198 0.000 0.832 119 L CB 1.103 43.041 42.059 -0.202 0.000 1.124 119 L HN 0.982 nan 8.230 nan 0.000 0.454 120 G N 3.537 112.037 108.800 -0.499 0.000 2.599 120 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 120 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 120 G C -0.878 173.536 174.900 -0.810 0.000 1.193 120 G CA 0.771 45.430 45.100 -0.735 0.000 0.778 120 G HN 0.567 nan 8.290 nan 0.000 0.589 121 P HA -0.025 nan 4.420 nan 0.000 0.223 121 P C 1.805 179.063 177.300 -0.070 0.000 1.144 121 P CA 0.871 63.789 63.100 -0.304 0.000 0.783 121 P CB 0.023 31.654 31.700 -0.116 0.000 0.771 122 R N -0.927 119.497 120.500 -0.128 0.000 2.210 122 R HA 0.058 4.398 4.340 0.000 0.000 0.203 122 R C 1.495 177.745 176.300 -0.083 0.000 1.010 122 R CA 0.720 56.764 56.100 -0.092 0.000 1.008 122 R CB -0.735 29.503 30.300 -0.103 0.000 0.923 122 R HN 0.320 nan 8.270 nan 0.000 0.469 123 T N -0.155 114.413 114.554 0.024 0.000 2.750 123 T HA 0.051 4.401 4.350 0.000 0.000 0.351 123 T C 0.159 175.045 174.700 0.311 0.000 1.082 123 T CA -0.050 62.149 62.100 0.165 0.000 1.022 123 T CB 0.749 69.826 68.868 0.349 0.000 1.249 123 T HN 0.538 nan 8.240 nan 0.000 0.520 124 H N -1.820 117.522 119.070 0.454 0.000 2.850 124 H HA 0.043 4.599 4.556 0.000 0.000 0.230 124 H C -1.979 173.481 175.328 0.219 0.000 1.278 124 H CA -1.345 55.009 56.048 0.511 0.000 1.562 124 H CB -1.079 28.860 29.762 0.295 0.000 1.753 124 H HN 0.645 nan 8.280 nan 0.000 0.436 125 F N 2.393 122.401 119.950 0.096 0.000 2.572 125 F HA 0.393 4.920 4.527 0.000 0.000 0.370 125 F C 1.817 177.420 175.800 -0.328 0.000 1.103 125 F CA 2.900 60.766 58.000 -0.223 0.000 1.286 125 F CB 0.315 39.239 39.000 -0.127 0.000 1.105 125 F HN 1.093 nan 8.300 nan 0.000 0.583 126 G N 3.346 111.395 108.800 -1.253 0.000 2.238 126 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 126 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 126 G C -0.045 174.591 174.900 -0.439 0.000 0.996 126 G CA -0.118 44.520 45.100 -0.770 0.000 0.632 126 G HN 0.642 nan 8.290 nan 0.000 0.503 127 Q N 0.694 120.308 119.800 -0.309 0.000 2.304 127 Q HA 0.432 4.772 4.340 0.000 0.000 0.260 127 Q C 0.882 176.715 176.000 -0.279 0.000 0.965 127 Q CA -0.133 55.553 55.803 -0.195 0.000 0.898 127 Q CB 1.413 30.098 28.738 -0.088 0.000 1.196 127 Q HN 0.305 nan 8.270 nan 0.000 0.402 128 K N 1.425 121.676 120.400 -0.247 0.000 2.442 128 K HA -0.159 4.161 4.320 0.000 0.000 0.200 128 K C 1.123 177.539 176.600 -0.306 0.000 1.045 128 K CA 1.053 57.167 56.287 -0.288 0.000 0.937 128 K CB 0.023 32.386 32.500 -0.229 0.000 0.757 128 K HN 0.675 nan 8.250 nan 0.000 0.474 129 A N 0.057 122.730 122.820 -0.245 0.000 2.337 129 A HA 0.094 4.414 4.320 0.000 0.000 0.227 129 A C 1.171 178.615 177.584 -0.232 0.000 1.259 129 A CA 0.247 52.145 52.037 -0.231 0.000 0.870 129 A CB 0.180 19.101 19.000 -0.132 0.000 0.927 129 A HN 0.148 nan 8.150 nan 0.000 0.497 130 I N -0.739 119.658 120.570 -0.289 0.000 4.327 130 I HA 0.224 4.394 4.170 0.000 0.000 0.331 130 I C -0.685 175.322 176.117 -0.182 0.000 1.348 130 I CA -0.135 61.035 61.300 -0.216 0.000 1.152 130 I CB 0.571 38.326 38.000 -0.408 0.000 1.151 130 I HN 0.033 nan 8.210 nan 0.000 0.410 131 L N 0.621 121.637 121.223 -0.345 0.000 2.289 131 L HA 0.416 4.756 4.340 0.000 0.000 0.285 131 L C -0.801 175.908 176.870 -0.268 0.000 1.049 131 L CA -0.275 54.447 54.840 -0.197 0.000 0.804 131 L CB 0.087 41.929 42.059 -0.363 0.000 1.195 131 L HN -0.142 nan 8.230 nan 0.000 0.428 132 F N 3.665 123.811 119.950 0.326 0.000 2.540 132 F HA 0.546 5.073 4.527 0.000 0.000 0.317 132 F C -0.216 175.781 175.800 0.329 0.000 1.104 132 F CA -0.826 57.374 58.000 0.333 0.000 0.913 132 F CB 2.075 41.258 39.000 0.305 0.000 1.170 132 F HN 0.178 nan 8.300 nan 0.000 0.450 133 L N 6.515 127.940 121.223 0.337 0.000 2.305 133 L HA 0.669 5.009 4.340 0.000 0.000 0.284 133 L C -2.708 174.267 176.870 0.176 0.000 1.013 133 L CA -2.900 51.939 54.840 -0.002 0.000 0.819 133 L CB 1.206 43.097 42.059 -0.281 0.000 1.227 133 L HN 0.190 nan 8.230 nan 0.000 0.417 134 P HA 0.363 nan 4.420 nan 0.000 0.287 134 P C -1.074 176.300 177.300 0.124 0.000 1.307 134 P CA -0.046 63.156 63.100 0.171 0.000 0.777 134 P CB 0.834 32.628 31.700 0.157 0.000 0.883 135 L N 6.132 127.448 121.223 0.156 0.000 2.334 135 L HA 0.594 4.935 4.340 0.000 0.000 0.272 135 L C -1.854 175.065 176.870 0.081 0.000 1.020 135 L CA -2.431 52.474 54.840 0.109 0.000 0.812 135 L CB 1.446 43.593 42.059 0.147 0.000 1.264 135 L HN 0.192 nan 8.230 nan 0.000 0.439 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.113 63.100 0.022 0.000 0.800 136 P CB 0.000 31.707 31.700 0.012 0.000 0.726