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 2bec_1_A DATA FIRST_RESID 11 DATA SEQUENCE IPDGDSIRRE TGFSQASLLR LHHRFRALDR NKKGYLSRMD LQQIGALAVN DATA SEQUENCE PLGDRIIESF FPDGSQRVDF PGFVRVLAHF RPVEDEDTEX XXXXKPEPLN DATA SEQUENCE SRRNKLHYAF QLYDLDRDGK ISRHEMLQVL RLMVGVQVTE EQLENIADRT DATA SEQUENCE VQEADEDGDG AVSFVEFTKS LEKMDVEQKM SIRILK 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.014 176.117 -0.172 0.000 1.063 11 I CA 0.000 61.234 61.300 -0.110 0.000 1.566 11 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 12 P HA 0.366 nan 4.420 nan 0.000 0.314 12 P C 0.059 177.246 177.300 -0.187 0.000 1.306 12 P CA -0.258 62.639 63.100 -0.338 0.000 0.782 12 P CB 1.399 32.663 31.700 -0.727 0.000 1.337 13 D N -0.768 119.548 120.400 -0.140 0.000 2.348 13 D HA -0.017 4.623 4.640 -0.001 0.000 0.248 13 D C 0.939 177.229 176.300 -0.016 0.000 1.142 13 D CA 0.131 54.101 54.000 -0.050 0.000 0.904 13 D CB -0.642 40.152 40.800 -0.011 0.000 0.901 13 D HN 0.559 nan 8.370 nan 0.000 0.523 14 G N 1.003 109.776 108.800 -0.044 0.000 3.100 14 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.246 14 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.246 14 G C 0.640 175.557 174.900 0.027 0.000 0.898 14 G CA -0.160 44.952 45.100 0.021 0.000 1.934 14 G HN 0.240 nan 8.290 nan 0.000 0.600 15 D N -0.356 120.060 120.400 0.026 0.000 3.194 15 D HA -0.032 4.608 4.640 -0.001 0.000 0.290 15 D C 2.163 178.481 176.300 0.031 0.000 1.280 15 D CA 0.320 54.333 54.000 0.022 0.000 1.058 15 D CB -0.019 40.787 40.800 0.009 0.000 1.241 15 D HN 0.284 nan 8.370 nan 0.000 0.421 16 S N 0.383 116.101 115.700 0.029 0.000 2.522 16 S HA -0.003 4.467 4.470 -0.001 0.000 0.227 16 S C 1.874 176.499 174.600 0.040 0.000 0.986 16 S CA 0.172 58.389 58.200 0.027 0.000 0.929 16 S CB -0.000 63.213 63.200 0.022 0.000 0.769 16 S HN 0.067 nan 8.310 nan 0.000 0.529 17 I N 1.755 122.362 120.570 0.063 0.000 2.235 17 I HA 0.044 4.213 4.170 -0.001 0.000 0.241 17 I C 2.477 178.659 176.117 0.109 0.000 1.085 17 I CA 1.087 62.443 61.300 0.093 0.000 1.378 17 I CB -1.352 36.736 38.000 0.147 0.000 1.076 17 I HN 0.344 nan 8.210 nan 0.000 0.415 18 R N 0.892 121.460 120.500 0.113 0.000 2.293 18 R HA -0.162 4.177 4.340 -0.001 0.000 0.219 18 R C 2.329 178.669 176.300 0.066 0.000 1.091 18 R CA 0.988 57.162 56.100 0.124 0.000 1.004 18 R CB -0.044 30.318 30.300 0.103 0.000 0.865 18 R HN 0.246 nan 8.270 nan 0.000 0.469 19 R N 0.600 121.125 120.500 0.041 0.000 2.066 19 R HA -0.095 4.244 4.340 -0.001 0.000 0.224 19 R C 1.950 178.243 176.300 -0.012 0.000 1.122 19 R CA 1.570 57.677 56.100 0.011 0.000 0.974 19 R CB 0.023 30.329 30.300 0.010 0.000 0.871 19 R HN 0.442 nan 8.270 nan 0.000 0.435 20 E N -0.606 119.590 120.200 -0.006 0.000 2.358 20 E HA -0.078 4.272 4.350 -0.001 0.000 0.195 20 E C 1.065 177.619 176.600 -0.076 0.000 1.010 20 E CA 1.416 57.796 56.400 -0.034 0.000 0.856 20 E CB 0.205 29.895 29.700 -0.018 0.000 0.795 20 E HN 0.352 nan 8.360 nan 0.000 0.504 21 T N -3.995 110.521 114.554 -0.063 0.000 3.001 21 T HA 0.348 4.698 4.350 -0.001 0.000 0.251 21 T C 1.589 176.086 174.700 -0.338 0.000 1.040 21 T CA 0.228 62.215 62.100 -0.187 0.000 0.985 21 T CB 0.542 69.404 68.868 -0.010 0.000 1.011 21 T HN 0.370 nan 8.240 nan 0.000 0.509 22 G N 1.275 109.978 108.800 -0.162 0.000 2.168 22 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.257 22 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.257 22 G C -0.147 174.677 174.900 -0.127 0.000 0.997 22 G CA -0.012 44.999 45.100 -0.148 0.000 0.708 22 G HN 0.531 nan 8.290 nan 0.000 0.520 23 F N 2.127 122.074 119.950 -0.005 0.000 2.471 23 F HA 0.483 5.010 4.527 -0.001 0.000 0.353 23 F C 1.501 177.314 175.800 0.023 0.000 1.113 23 F CA -0.272 57.736 58.000 0.013 0.000 1.262 23 F CB 1.073 40.089 39.000 0.027 0.000 1.146 23 F HN 0.293 nan 8.300 nan 0.000 0.578 24 S N 2.347 118.210 115.700 0.272 0.000 2.592 24 S HA 0.128 4.598 4.470 -0.001 0.000 0.271 24 S C 0.982 175.663 174.600 0.133 0.000 1.326 24 S CA -0.783 57.508 58.200 0.152 0.000 1.024 24 S CB 1.377 64.648 63.200 0.117 0.000 0.921 24 S HN 0.662 nan 8.310 nan 0.000 0.527 25 Q N 2.753 122.607 119.800 0.090 0.000 1.954 25 Q HA -0.239 4.100 4.340 -0.001 0.000 0.215 25 Q C 2.240 178.278 176.000 0.064 0.000 1.026 25 Q CA 3.011 58.855 55.803 0.068 0.000 0.881 25 Q CB -1.420 27.345 28.738 0.046 0.000 0.977 25 Q HN 1.057 nan 8.270 nan 0.000 0.416 26 A N -0.554 122.299 122.820 0.056 0.000 2.084 26 A HA -0.210 4.109 4.320 -0.001 0.000 0.221 26 A C 2.310 179.922 177.584 0.048 0.000 1.161 26 A CA 1.962 54.028 52.037 0.048 0.000 0.653 26 A CB -0.774 18.250 19.000 0.041 0.000 0.802 26 A HN 0.478 nan 8.150 nan 0.000 0.457 27 S N -0.423 115.312 115.700 0.058 0.000 2.345 27 S HA -0.093 4.376 4.470 -0.001 0.000 0.220 27 S C 1.703 176.265 174.600 -0.064 0.000 1.031 27 S CA 1.571 59.780 58.200 0.015 0.000 0.996 27 S CB -0.391 62.873 63.200 0.107 0.000 0.882 27 S HN 0.460 nan 8.310 nan 0.000 0.445 28 L N 1.617 122.828 121.223 -0.021 0.000 2.191 28 L HA -0.051 4.289 4.340 -0.001 0.000 0.212 28 L C 2.078 179.035 176.870 0.144 0.000 1.103 28 L CA 1.056 55.929 54.840 0.056 0.000 0.769 28 L CB -0.789 41.356 42.059 0.143 0.000 0.908 28 L HN 0.266 nan 8.230 nan 0.000 0.438 29 L N -0.913 120.367 121.223 0.095 0.000 2.005 29 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 29 L C 2.785 179.754 176.870 0.165 0.000 1.072 29 L CA 1.264 56.177 54.840 0.121 0.000 0.744 29 L CB -0.569 41.540 42.059 0.083 0.000 0.895 29 L HN 0.236 nan 8.230 nan 0.000 0.433 30 R N 0.453 121.014 120.500 0.101 0.000 2.193 30 R HA -0.144 4.196 4.340 -0.001 0.000 0.229 30 R C 2.127 178.525 176.300 0.164 0.000 1.110 30 R CA 1.059 57.210 56.100 0.085 0.000 0.988 30 R CB -0.039 30.278 30.300 0.027 0.000 0.871 30 R HN 0.379 nan 8.270 nan 0.000 0.458 31 L N -1.414 119.927 121.223 0.195 0.000 2.071 31 L HA -0.104 4.236 4.340 -0.001 0.000 0.201 31 L C 2.490 179.715 176.870 0.592 0.000 1.076 31 L CA 1.261 56.307 54.840 0.345 0.000 0.755 31 L CB -0.876 41.314 42.059 0.218 0.000 0.915 31 L HN 0.246 nan 8.230 nan 0.000 0.445 32 H N -0.583 118.719 119.070 0.387 0.000 2.353 32 H HA -0.260 4.295 4.556 -0.001 0.000 0.298 32 H C 2.379 177.806 175.328 0.165 0.000 1.103 32 H CA 2.119 58.181 56.048 0.022 0.000 1.293 32 H CB -0.149 29.347 29.762 -0.442 0.000 1.372 32 H HN 0.248 nan 8.280 nan 0.000 0.501 33 H N 0.185 119.286 119.070 0.052 0.000 2.293 33 H HA -0.120 4.435 4.556 -0.000 0.000 0.300 33 H C 2.442 177.786 175.328 0.027 0.000 1.082 33 H CA 1.957 57.996 56.048 -0.014 0.000 1.308 33 H CB -0.024 29.759 29.762 0.034 0.000 1.375 33 H HN 0.259 nan 8.280 nan 0.000 0.495 34 R N 0.403 121.094 120.500 0.318 0.000 2.081 34 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 34 R C 2.391 178.798 176.300 0.178 0.000 1.131 34 R CA 1.730 57.980 56.100 0.251 0.000 0.960 34 R CB -1.453 29.016 30.300 0.282 0.000 0.856 34 R HN 0.335 nan 8.270 nan 0.000 0.436 35 F N 0.845 120.837 119.950 0.070 0.000 2.186 35 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 35 F C 2.279 177.952 175.800 -0.212 0.000 1.090 35 F CA 1.639 59.533 58.000 -0.176 0.000 1.307 35 F CB -0.299 38.771 39.000 0.116 0.000 1.019 35 F HN 0.020 nan 8.300 nan 0.000 0.489 36 R N 0.421 120.946 120.500 0.042 0.000 2.073 36 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 36 R C 2.373 178.560 176.300 -0.187 0.000 1.134 36 R CA 1.411 57.427 56.100 -0.141 0.000 0.952 36 R CB -0.687 29.418 30.300 -0.325 0.000 0.850 36 R HN 0.373 nan 8.270 nan 0.000 0.433 37 A N 0.747 123.484 122.820 -0.138 0.000 1.972 37 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 37 A C 2.118 179.602 177.584 -0.166 0.000 1.169 37 A CA 1.084 53.054 52.037 -0.111 0.000 0.635 37 A CB -0.377 18.609 19.000 -0.023 0.000 0.810 37 A HN 0.340 nan 8.150 nan 0.000 0.446 38 L N -0.562 120.506 121.223 -0.258 0.000 2.179 38 L HA -0.022 4.318 4.340 -0.001 0.000 0.208 38 L C 0.564 177.200 176.870 -0.391 0.000 1.096 38 L CA 0.233 54.873 54.840 -0.335 0.000 0.779 38 L CB -0.480 41.299 42.059 -0.467 0.000 0.922 38 L HN 0.227 nan 8.230 nan 0.000 0.443 39 D N 0.011 120.134 120.400 -0.461 0.000 2.358 39 D HA 0.027 4.667 4.640 -0.001 0.000 0.258 39 D C 0.907 177.082 176.300 -0.208 0.000 1.223 39 D CA 0.293 54.064 54.000 -0.382 0.000 0.886 39 D CB 1.314 41.903 40.800 -0.351 0.000 1.120 39 D HN -0.098 nan 8.370 nan 0.000 0.482 40 R N 2.717 123.115 120.500 -0.170 0.000 2.024 40 R HA 0.106 4.446 4.340 -0.001 0.000 0.216 40 R C 1.473 177.745 176.300 -0.047 0.000 1.259 40 R CA 0.796 56.834 56.100 -0.103 0.000 1.001 40 R CB -0.209 30.030 30.300 -0.101 0.000 0.881 40 R HN 0.351 nan 8.270 nan 0.000 0.459 41 N N 1.263 119.957 118.700 -0.010 0.000 2.364 41 N HA -0.079 4.661 4.740 -0.001 0.000 0.183 41 N C -0.661 174.883 175.510 0.056 0.000 1.022 41 N CA 0.885 53.958 53.050 0.038 0.000 0.883 41 N CB 0.144 38.684 38.487 0.088 0.000 0.965 41 N HN 0.059 nan 8.380 nan 0.000 0.438 42 K N -0.497 119.943 120.400 0.067 0.000 4.278 42 K HA -0.169 4.150 4.320 -0.001 0.000 0.306 42 K C -0.227 176.440 176.600 0.112 0.000 1.041 42 K CA 0.352 56.683 56.287 0.073 0.000 0.957 42 K CB -1.604 30.911 32.500 0.025 0.000 1.522 42 K HN 0.251 nan 8.250 nan 0.000 0.437 43 K N 0.256 120.781 120.400 0.209 0.000 2.469 43 K HA 0.217 4.537 4.320 -0.001 0.000 0.204 43 K C 0.653 177.299 176.600 0.076 0.000 1.047 43 K CA 0.739 57.051 56.287 0.042 0.000 1.072 43 K CB 0.652 33.004 32.500 -0.247 0.000 0.863 43 K HN 0.710 nan 8.250 nan 0.000 0.530 44 G N 1.682 110.645 108.800 0.272 0.000 2.289 44 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.280 44 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.280 44 G C -0.659 174.560 174.900 0.532 0.000 1.089 44 G CA 0.769 46.083 45.100 0.357 0.000 0.939 44 G HN 0.418 nan 8.290 nan 0.000 0.499 45 Y N -3.278 117.151 120.300 0.216 0.000 2.774 45 Y HA 0.771 5.321 4.550 -0.000 0.000 0.346 45 Y C -1.693 174.174 175.900 -0.055 0.000 1.222 45 Y CA -2.974 55.231 58.100 0.175 0.000 1.088 45 Y CB 0.251 38.791 38.460 0.134 0.000 1.354 45 Y HN 0.403 nan 8.280 nan 0.000 0.455 46 L N 1.571 122.619 121.223 -0.291 0.000 2.354 46 L HA 0.868 5.208 4.340 -0.001 0.000 0.264 46 L C -0.233 176.477 176.870 -0.266 0.000 1.008 46 L CA -0.433 54.127 54.840 -0.465 0.000 0.819 46 L CB 2.435 44.229 42.059 -0.442 0.000 1.339 46 L HN 0.835 nan 8.230 nan 0.000 0.420 47 S N -0.046 115.516 115.700 -0.229 0.000 2.634 47 S HA 0.511 4.980 4.470 -0.001 0.000 0.296 47 S C 0.745 175.344 174.600 -0.003 0.000 1.104 47 S CA -0.758 57.414 58.200 -0.046 0.000 0.920 47 S CB 1.978 65.066 63.200 -0.187 0.000 1.111 47 S HN 0.511 nan 8.310 nan 0.000 0.493 48 R N 0.804 121.207 120.500 -0.163 0.000 2.133 48 R HA -0.094 4.245 4.340 -0.001 0.000 0.247 48 R C 2.155 178.387 176.300 -0.113 0.000 1.151 48 R CA 1.772 57.759 56.100 -0.189 0.000 0.971 48 R CB -0.499 29.608 30.300 -0.321 0.000 0.866 48 R HN 0.533 nan 8.270 nan 0.000 0.447 49 M N 0.807 120.330 119.600 -0.127 0.000 2.110 49 M HA -0.232 4.248 4.480 -0.001 0.000 0.257 49 M C 1.545 177.772 176.300 -0.121 0.000 1.071 49 M CA 1.835 57.067 55.300 -0.113 0.000 1.096 49 M CB -1.088 31.444 32.600 -0.113 0.000 1.300 49 M HN 0.171 nan 8.290 nan 0.000 0.411 50 D N 0.203 120.508 120.400 -0.159 0.000 2.104 50 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 50 D C 2.228 178.422 176.300 -0.176 0.000 0.994 50 D CA 1.274 55.157 54.000 -0.195 0.000 0.830 50 D CB -0.281 40.344 40.800 -0.292 0.000 0.959 50 D HN 0.374 nan 8.370 nan 0.000 0.452 51 L N 0.507 121.637 121.223 -0.154 0.000 2.217 51 L HA -0.118 4.222 4.340 -0.001 0.000 0.211 51 L C 2.335 179.150 176.870 -0.092 0.000 1.107 51 L CA 0.704 55.458 54.840 -0.144 0.000 0.783 51 L CB -0.272 41.701 42.059 -0.143 0.000 0.919 51 L HN -0.048 nan 8.230 nan 0.000 0.442 52 Q N -0.526 119.229 119.800 -0.075 0.000 2.488 52 Q HA -0.143 4.197 4.340 -0.001 0.000 0.211 52 Q C 1.880 177.846 176.000 -0.057 0.000 0.967 52 Q CA 0.490 56.259 55.803 -0.056 0.000 0.926 52 Q CB 0.114 28.818 28.738 -0.057 0.000 0.992 52 Q HN 0.445 nan 8.270 nan 0.000 0.506 53 Q N 0.161 119.917 119.800 -0.073 0.000 2.297 53 Q HA -0.030 4.310 4.340 -0.001 0.000 0.204 53 Q C 0.486 176.453 176.000 -0.054 0.000 0.962 53 Q CA 0.527 56.291 55.803 -0.066 0.000 0.879 53 Q CB 0.147 28.836 28.738 -0.082 0.000 0.947 53 Q HN 0.341 nan 8.270 nan 0.000 0.462 54 I N 1.798 122.335 120.570 -0.054 0.000 2.705 54 I HA -0.040 4.130 4.170 -0.001 0.000 0.291 54 I C 1.702 177.803 176.117 -0.027 0.000 1.146 54 I CA 0.351 61.628 61.300 -0.038 0.000 1.383 54 I CB -0.489 37.490 38.000 -0.034 0.000 1.454 54 I HN 0.082 nan 8.210 nan 0.000 0.581 55 G N 5.735 114.521 108.800 -0.023 0.000 2.553 55 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.218 55 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.218 55 G C 1.654 176.547 174.900 -0.012 0.000 1.195 55 G CA 1.021 46.111 45.100 -0.018 0.000 0.779 55 G HN 0.671 nan 8.290 nan 0.000 0.577 56 A N 0.219 123.034 122.820 -0.009 0.000 1.917 56 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 56 A C 2.415 179.998 177.584 -0.002 0.000 1.182 56 A CA 1.951 53.986 52.037 -0.004 0.000 0.633 56 A CB -0.497 18.502 19.000 -0.002 0.000 0.819 56 A HN 0.483 nan 8.150 nan 0.000 0.448 57 L N -0.440 120.782 121.223 -0.002 0.000 2.046 57 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 57 L C 2.757 179.628 176.870 0.002 0.000 1.077 57 L CA 2.043 56.886 54.840 0.004 0.000 0.747 57 L CB -0.764 41.298 42.059 0.005 0.000 0.896 57 L HN 0.375 nan 8.230 nan 0.000 0.432 58 A N -1.166 121.650 122.820 -0.006 0.000 1.892 58 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 58 A C 2.408 179.988 177.584 -0.006 0.000 1.188 58 A CA 2.188 54.220 52.037 -0.009 0.000 0.631 58 A CB -1.380 17.612 19.000 -0.014 0.000 0.822 58 A HN 0.346 nan 8.150 nan 0.000 0.447 59 V N 0.460 120.371 119.914 -0.005 0.000 3.141 59 V HA -0.055 4.065 4.120 -0.001 0.000 0.265 59 V C 0.837 176.929 176.094 -0.002 0.000 1.126 59 V CA 1.045 63.342 62.300 -0.004 0.000 1.141 59 V CB -1.319 30.502 31.823 -0.004 0.000 0.743 59 V HN 0.661 nan 8.190 nan 0.000 0.492 60 N N 1.290 119.991 118.700 0.001 0.000 2.431 60 N HA 0.119 4.858 4.740 -0.001 0.000 0.265 60 N C -1.090 174.421 175.510 0.001 0.000 1.184 60 N CA -0.792 52.261 53.050 0.005 0.000 0.943 60 N CB 1.170 39.664 38.487 0.012 0.000 1.080 60 N HN 0.200 nan 8.380 nan 0.000 0.477 61 P HA -0.179 nan 4.420 nan 0.000 0.222 61 P C 0.473 177.760 177.300 -0.021 0.000 1.142 61 P CA 1.304 64.395 63.100 -0.014 0.000 0.788 61 P CB 0.242 31.933 31.700 -0.015 0.000 0.767 62 L N -2.188 119.030 121.223 -0.009 0.000 2.766 62 L HA 0.295 4.634 4.340 -0.001 0.000 0.242 62 L C 2.564 179.447 176.870 0.021 0.000 1.136 62 L CA 0.267 55.101 54.840 -0.010 0.000 0.933 62 L CB -0.586 41.469 42.059 -0.006 0.000 1.241 62 L HN -0.068 nan 8.230 nan 0.000 0.522 63 G N 0.581 109.396 108.800 0.024 0.000 2.574 63 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.220 63 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.220 63 G C 1.132 176.065 174.900 0.056 0.000 1.173 63 G CA 1.325 46.449 45.100 0.041 0.000 0.772 63 G HN 0.284 nan 8.290 nan 0.000 0.585 64 D N 0.221 120.639 120.400 0.030 0.000 2.117 64 D HA -0.052 4.588 4.640 -0.001 0.000 0.197 64 D C 2.768 179.099 176.300 0.053 0.000 0.987 64 D CA 0.637 54.655 54.000 0.030 0.000 0.829 64 D CB -0.154 40.646 40.800 0.000 0.000 0.961 64 D HN 0.329 nan 8.370 nan 0.000 0.460 65 R N 0.271 120.790 120.500 0.031 0.000 2.092 65 R HA 0.005 4.345 4.340 -0.001 0.000 0.231 65 R C 2.581 178.931 176.300 0.083 0.000 1.119 65 R CA 0.535 56.647 56.100 0.019 0.000 0.970 65 R CB -0.201 30.073 30.300 -0.045 0.000 0.864 65 R HN 0.266 nan 8.270 nan 0.000 0.440 66 I N 0.816 121.466 120.570 0.134 0.000 2.202 66 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 66 I C 2.307 178.678 176.117 0.423 0.000 1.091 66 I CA 0.966 62.422 61.300 0.261 0.000 1.368 66 I CB -0.327 37.819 38.000 0.244 0.000 1.058 66 I HN 0.053 nan 8.210 nan 0.000 0.410 67 I N 0.976 121.743 120.570 0.328 0.000 2.069 67 I HA -0.289 3.880 4.170 -0.001 0.000 0.237 67 I C 2.637 179.097 176.117 0.572 0.000 1.053 67 I CA 1.778 63.310 61.300 0.386 0.000 1.311 67 I CB -1.340 36.771 38.000 0.186 0.000 1.030 67 I HN 0.313 nan 8.210 nan 0.000 0.398 68 E N 0.868 121.280 120.200 0.353 0.000 2.219 68 E HA -0.191 4.159 4.350 -0.001 0.000 0.198 68 E C 2.176 179.019 176.600 0.406 0.000 0.998 68 E CA 1.545 58.159 56.400 0.358 0.000 0.818 68 E CB -0.454 29.329 29.700 0.138 0.000 0.741 68 E HN 0.633 nan 8.360 nan 0.000 0.477 69 S N -0.142 115.732 115.700 0.289 0.000 2.500 69 S HA -0.093 4.376 4.470 -0.001 0.000 0.239 69 S C 1.547 176.187 174.600 0.066 0.000 0.989 69 S CA 0.411 58.678 58.200 0.111 0.000 0.951 69 S CB -0.484 62.724 63.200 0.014 0.000 0.759 69 S HN 0.119 nan 8.310 nan 0.000 0.523 70 F N 0.976 121.007 119.950 0.136 0.000 2.797 70 F HA 0.429 4.955 4.527 -0.001 0.000 0.302 70 F C -0.203 175.252 175.800 -0.574 0.000 1.130 70 F CA -0.576 57.320 58.000 -0.173 0.000 1.387 70 F CB -0.027 38.812 39.000 -0.267 0.000 1.107 70 F HN 0.104 nan 8.300 nan 0.000 0.577 71 F N 0.200 120.279 119.950 0.215 0.000 2.496 71 F HA 0.451 4.977 4.527 -0.001 0.000 0.341 71 F C -2.066 173.786 175.800 0.088 0.000 1.134 71 F CA -3.141 54.947 58.000 0.146 0.000 0.968 71 F CB 0.393 39.467 39.000 0.123 0.000 1.205 71 F HN -0.230 nan 8.300 nan 0.000 0.436 72 P HA -0.013 nan 4.420 nan 0.000 0.281 72 P C 0.745 178.115 177.300 0.117 0.000 1.274 72 P CA -0.008 63.158 63.100 0.110 0.000 0.794 72 P CB 0.605 32.354 31.700 0.083 0.000 1.201 73 D N -0.819 119.625 120.400 0.073 0.000 2.968 73 D HA -0.246 4.394 4.640 -0.001 0.000 0.215 73 D C 1.483 177.826 176.300 0.071 0.000 1.086 73 D CA 2.777 56.812 54.000 0.059 0.000 0.891 73 D CB -0.822 40.005 40.800 0.045 0.000 1.019 73 D HN 0.522 nan 8.370 nan 0.000 0.494 74 G N -1.611 107.241 108.800 0.086 0.000 3.581 74 G HA2 0.182 4.142 3.960 -0.001 0.000 0.248 74 G HA3 0.182 4.142 3.960 -0.001 0.000 0.248 74 G C 0.154 175.123 174.900 0.114 0.000 1.037 74 G CA 0.596 45.745 45.100 0.082 0.000 0.902 74 G HN 0.463 nan 8.290 nan 0.000 0.512 75 S N -0.210 115.591 115.700 0.168 0.000 2.553 75 S HA 0.070 4.540 4.470 -0.001 0.000 0.271 75 S C 0.904 175.684 174.600 0.301 0.000 1.362 75 S CA 0.664 59.003 58.200 0.231 0.000 1.010 75 S CB 0.799 64.156 63.200 0.261 0.000 0.865 75 S HN 0.395 nan 8.310 nan 0.000 0.543 76 Q N 0.853 120.839 119.800 0.311 0.000 2.086 76 Q HA 0.223 4.562 4.340 -0.001 0.000 0.220 76 Q C -0.540 175.715 176.000 0.425 0.000 0.792 76 Q CA -0.218 55.711 55.803 0.210 0.000 1.062 76 Q CB 0.661 29.433 28.738 0.057 0.000 1.198 76 Q HN 0.736 nan 8.270 nan 0.000 0.466 77 R N -1.489 119.356 120.500 0.575 0.000 2.626 77 R HA 0.632 4.972 4.340 -0.001 0.000 0.274 77 R C -1.257 175.199 176.300 0.259 0.000 1.031 77 R CA -0.785 55.593 56.100 0.464 0.000 0.898 77 R CB 1.448 32.063 30.300 0.526 0.000 1.222 77 R HN -0.179 nan 8.270 nan 0.000 0.455 78 V N 2.883 122.873 119.914 0.127 0.000 2.350 78 V HA 0.170 4.289 4.120 -0.001 0.000 0.285 78 V C -0.267 176.000 176.094 0.288 0.000 1.014 78 V CA -0.889 61.455 62.300 0.072 0.000 0.831 78 V CB 1.154 32.943 31.823 -0.057 0.000 1.000 78 V HN 0.910 nan 8.190 nan 0.000 0.433 79 D N 3.162 123.721 120.400 0.264 0.000 2.368 79 D HA -0.053 4.587 4.640 -0.001 0.000 0.240 79 D C 1.074 177.552 176.300 0.295 0.000 1.169 79 D CA -0.444 53.733 54.000 0.295 0.000 0.906 79 D CB 1.054 41.969 40.800 0.190 0.000 1.187 79 D HN 0.358 nan 8.370 nan 0.000 0.435 80 F N 1.393 121.334 119.950 -0.016 0.000 2.120 80 F HA -0.122 4.405 4.527 -0.001 0.000 0.300 80 F C -0.821 174.984 175.800 0.009 0.000 1.095 80 F CA 1.349 59.114 58.000 -0.391 0.000 1.249 80 F CB -0.918 37.607 39.000 -0.791 0.000 0.995 80 F HN 0.288 nan 8.300 nan 0.000 0.480 81 P HA -0.095 nan 4.420 nan 0.000 0.218 81 P C 1.701 178.986 177.300 -0.026 0.000 1.149 81 P CA 2.097 65.180 63.100 -0.028 0.000 0.817 81 P CB -0.486 31.258 31.700 0.073 0.000 0.785 82 G N -0.570 108.262 108.800 0.053 0.000 2.403 82 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 82 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 82 G C 1.343 176.327 174.900 0.139 0.000 1.154 82 G CA 0.079 45.228 45.100 0.082 0.000 0.784 82 G HN 0.141 nan 8.290 nan 0.000 0.538 83 F N 1.506 121.476 119.950 0.033 0.000 2.126 83 F HA -0.084 4.442 4.527 -0.000 0.000 0.299 83 F C 2.488 178.326 175.800 0.063 0.000 1.096 83 F CA 1.272 59.381 58.000 0.182 0.000 1.255 83 F CB -0.239 38.857 39.000 0.160 0.000 0.997 83 F HN 0.013 nan 8.300 nan 0.000 0.479 84 V N 0.268 120.030 119.914 -0.253 0.000 2.649 84 V HA -0.132 3.988 4.120 -0.001 0.000 0.248 84 V C 2.495 178.584 176.094 -0.008 0.000 1.054 84 V CA 1.542 63.694 62.300 -0.247 0.000 1.073 84 V CB -0.628 31.004 31.823 -0.319 0.000 0.699 84 V HN 0.245 nan 8.190 nan 0.000 0.463 85 R N -0.099 120.389 120.500 -0.019 0.000 2.105 85 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 85 R C 2.098 178.442 176.300 0.073 0.000 1.135 85 R CA 1.690 57.799 56.100 0.016 0.000 0.967 85 R CB -0.206 30.107 30.300 0.021 0.000 0.861 85 R HN 0.402 nan 8.270 nan 0.000 0.442 86 V N 0.719 120.628 119.914 -0.008 0.000 2.273 86 V HA -0.189 3.931 4.120 -0.001 0.000 0.242 86 V C 2.199 178.347 176.094 0.091 0.000 1.035 86 V CA 1.536 63.798 62.300 -0.065 0.000 1.013 86 V CB -0.358 31.088 31.823 -0.627 0.000 0.652 86 V HN 0.320 nan 8.190 nan 0.000 0.452 87 L N 0.522 121.748 121.223 0.004 0.000 2.349 87 L HA -0.172 4.167 4.340 -0.001 0.000 0.220 87 L C 2.574 179.660 176.870 0.360 0.000 1.130 87 L CA 1.200 56.137 54.840 0.162 0.000 0.791 87 L CB -0.786 41.240 42.059 -0.055 0.000 0.918 87 L HN 0.383 nan 8.230 nan 0.000 0.444 88 A N -0.570 122.379 122.820 0.216 0.000 2.015 88 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 88 A C 1.865 179.297 177.584 -0.253 0.000 1.163 88 A CA 1.362 53.309 52.037 -0.150 0.000 0.646 88 A CB -0.663 18.190 19.000 -0.246 0.000 0.806 88 A HN 0.437 nan 8.150 nan 0.000 0.448 89 H N -1.732 117.204 119.070 -0.224 0.000 2.457 89 H HA -0.019 4.536 4.556 -0.001 0.000 0.294 89 H C 0.663 175.634 175.328 -0.595 0.000 1.064 89 H CA 1.645 57.408 56.048 -0.474 0.000 1.330 89 H CB -0.204 29.083 29.762 -0.791 0.000 1.395 89 H HN 0.603 nan 8.280 nan 0.000 0.541 90 F N -0.127 119.793 119.950 -0.050 0.000 2.641 90 F HA 0.200 4.727 4.527 -0.001 0.000 0.302 90 F C 1.086 176.878 175.800 -0.012 0.000 1.098 90 F CA -0.411 57.570 58.000 -0.031 0.000 1.318 90 F CB 0.072 39.051 39.000 -0.034 0.000 1.035 90 F HN -0.132 nan 8.300 nan 0.000 0.551 91 R N 2.568 123.087 120.500 0.031 0.000 2.449 91 R HA 0.173 4.512 4.340 -0.001 0.000 0.296 91 R C -2.546 173.736 176.300 -0.031 0.000 1.047 91 R CA -1.564 54.516 56.100 -0.034 0.000 1.018 91 R CB 0.292 30.331 30.300 -0.434 0.000 0.962 91 R HN -0.079 nan 8.270 nan 0.000 0.428 92 P HA -0.159 nan 4.420 nan 0.000 0.265 92 P C -0.802 176.483 177.300 -0.025 0.000 1.187 92 P CA 0.026 63.136 63.100 0.018 0.000 0.766 92 P CB 0.631 32.357 31.700 0.043 0.000 0.820 93 V N 3.965 123.863 119.914 -0.026 0.000 2.488 93 V HA 0.125 4.244 4.120 -0.001 0.000 0.277 93 V C 0.074 176.152 176.094 -0.026 0.000 1.046 93 V CA -0.018 62.257 62.300 -0.041 0.000 0.986 93 V CB 0.221 32.021 31.823 -0.037 0.000 0.989 93 V HN 0.383 nan 8.190 nan 0.000 0.475 94 E N 3.939 124.119 120.200 -0.033 0.000 2.227 94 E HA 0.281 4.630 4.350 -0.001 0.000 0.268 94 E C 0.183 176.771 176.600 -0.021 0.000 0.990 94 E CA -0.523 55.865 56.400 -0.021 0.000 0.856 94 E CB 1.635 31.323 29.700 -0.020 0.000 1.159 94 E HN 0.752 nan 8.360 nan 0.000 0.401 95 D N 1.027 121.419 120.400 -0.014 0.000 2.182 95 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 95 D C 1.235 177.526 176.300 -0.016 0.000 0.986 95 D CA 1.193 55.184 54.000 -0.013 0.000 0.847 95 D CB 0.265 41.059 40.800 -0.009 0.000 0.942 95 D HN 0.440 nan 8.370 nan 0.000 0.467 96 E N 0.176 120.366 120.200 -0.017 0.000 2.204 96 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 96 E C 1.116 177.700 176.600 -0.027 0.000 0.989 96 E CA 0.667 57.056 56.400 -0.019 0.000 0.824 96 E CB 0.061 29.751 29.700 -0.016 0.000 0.756 96 E HN 0.340 nan 8.360 nan 0.000 0.477 97 D N 0.064 120.444 120.400 -0.034 0.000 2.178 97 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 97 D C 2.121 178.399 176.300 -0.038 0.000 0.974 97 D CA 1.755 55.728 54.000 -0.045 0.000 0.841 97 D CB -0.231 40.534 40.800 -0.058 0.000 0.953 97 D HN 0.284 nan 8.370 nan 0.000 0.478 98 T N -2.292 112.244 114.554 -0.030 0.000 3.051 98 T HA 0.082 4.431 4.350 -0.001 0.000 0.255 98 T C 0.981 175.668 174.700 -0.021 0.000 1.085 98 T CA -0.180 61.905 62.100 -0.026 0.000 1.109 98 T CB 0.209 69.064 68.868 -0.023 0.000 0.921 98 T HN 0.027 nan 8.240 nan 0.000 0.488 106 P HA 0.130 nan 4.420 nan 0.000 0.275 106 P C -0.989 176.288 177.300 -0.038 0.000 1.228 106 P CA -0.350 62.732 63.100 -0.029 0.000 0.786 106 P CB 1.004 32.686 31.700 -0.030 0.000 0.927 107 E N 3.575 123.754 120.200 -0.035 0.000 2.328 107 E HA 0.084 4.433 4.350 -0.001 0.000 0.265 107 E C -1.677 174.882 176.600 -0.070 0.000 1.057 107 E CA -1.510 54.865 56.400 -0.042 0.000 0.916 107 E CB 0.299 29.985 29.700 -0.024 0.000 0.993 107 E HN 0.309 nan 8.360 nan 0.000 0.446 108 P HA -0.005 nan 4.420 nan 0.000 0.275 108 P C 0.582 177.773 177.300 -0.183 0.000 1.227 108 P CA 0.003 63.020 63.100 -0.137 0.000 0.781 108 P CB 0.895 32.513 31.700 -0.136 0.000 0.906 109 L N 1.424 122.484 121.223 -0.271 0.000 2.447 109 L HA -0.159 4.180 4.340 -0.001 0.000 0.225 109 L C 1.768 178.366 176.870 -0.454 0.000 1.148 109 L CA 1.087 55.658 54.840 -0.447 0.000 0.808 109 L CB -0.974 40.700 42.059 -0.641 0.000 0.928 109 L HN 0.526 nan 8.230 nan 0.000 0.448 110 N N -0.754 117.764 118.700 -0.303 0.000 2.251 110 N HA -0.029 4.710 4.740 -0.001 0.000 0.217 110 N C 0.367 175.793 175.510 -0.140 0.000 1.124 110 N CA 0.012 52.921 53.050 -0.235 0.000 0.843 110 N CB 0.003 38.351 38.487 -0.230 0.000 1.024 110 N HN 0.210 nan 8.380 nan 0.000 0.501 111 S N -0.255 115.381 115.700 -0.107 0.000 2.593 111 S HA 0.190 4.659 4.470 -0.001 0.000 0.269 111 S C 1.256 175.845 174.600 -0.019 0.000 1.334 111 S CA -0.729 57.439 58.200 -0.054 0.000 1.015 111 S CB 2.067 65.246 63.200 -0.036 0.000 0.912 111 S HN 0.313 nan 8.310 nan 0.000 0.541 112 R N 1.084 121.580 120.500 -0.006 0.000 2.094 112 R HA -0.194 4.145 4.340 -0.001 0.000 0.239 112 R C 2.577 178.918 176.300 0.069 0.000 1.137 112 R CA 1.918 58.027 56.100 0.016 0.000 0.943 112 R CB -0.448 29.850 30.300 -0.003 0.000 0.850 112 R HN 0.870 nan 8.270 nan 0.000 0.433 113 R N 0.106 120.650 120.500 0.073 0.000 2.113 113 R HA -0.174 4.165 4.340 -0.001 0.000 0.244 113 R C 1.645 178.066 176.300 0.203 0.000 1.142 113 R CA 2.169 58.356 56.100 0.145 0.000 0.953 113 R CB -0.255 30.107 30.300 0.104 0.000 0.860 113 R HN 0.335 nan 8.270 nan 0.000 0.438 114 N N 0.437 119.231 118.700 0.156 0.000 2.300 114 N HA -0.086 4.654 4.740 -0.001 0.000 0.179 114 N C 1.384 177.058 175.510 0.274 0.000 1.016 114 N CA 1.035 54.215 53.050 0.217 0.000 0.876 114 N CB -0.003 38.534 38.487 0.083 0.000 0.979 114 N HN 0.324 nan 8.380 nan 0.000 0.432 115 K N 0.665 121.156 120.400 0.152 0.000 2.057 115 K HA 0.046 4.365 4.320 -0.001 0.000 0.206 115 K C 2.018 178.770 176.600 0.253 0.000 1.050 115 K CA 0.618 56.957 56.287 0.087 0.000 0.935 115 K CB -0.078 32.413 32.500 -0.014 0.000 0.715 115 K HN 0.118 nan 8.250 nan 0.000 0.439 116 L N -0.231 121.190 121.223 0.330 0.000 2.056 116 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 116 L C 2.347 179.631 176.870 0.689 0.000 1.078 116 L CA 1.392 56.569 54.840 0.561 0.000 0.749 116 L CB -0.529 41.842 42.059 0.520 0.000 0.901 116 L HN 0.315 nan 8.230 nan 0.000 0.433 117 H N -1.820 117.444 119.070 0.323 0.000 2.352 117 H HA -0.263 4.293 4.556 -0.001 0.000 0.299 117 H C 2.153 177.517 175.328 0.060 0.000 1.097 117 H CA 1.887 57.858 56.048 -0.129 0.000 1.311 117 H CB 0.074 29.664 29.762 -0.286 0.000 1.377 117 H HN 0.267 nan 8.280 nan 0.000 0.504 118 Y N 0.598 120.976 120.300 0.130 0.000 2.145 118 Y HA -0.240 4.310 4.550 -0.001 0.000 0.286 118 Y C 2.491 178.445 175.900 0.090 0.000 1.145 118 Y CA 1.328 59.407 58.100 -0.035 0.000 1.148 118 Y CB -0.477 37.815 38.460 -0.279 0.000 0.981 118 Y HN 0.198 nan 8.280 nan 0.000 0.507 119 A N -0.118 122.911 122.820 0.349 0.000 1.902 119 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 119 A C 2.185 179.920 177.584 0.252 0.000 1.181 119 A CA 1.535 53.785 52.037 0.357 0.000 0.623 119 A CB -1.561 17.781 19.000 0.569 0.000 0.818 119 A HN 0.644 nan 8.150 nan 0.000 0.443 120 F N 0.881 120.845 119.950 0.024 0.000 2.095 120 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 120 F C 2.448 178.154 175.800 -0.156 0.000 1.104 120 F CA 2.298 60.093 58.000 -0.342 0.000 1.232 120 F CB -0.344 38.491 39.000 -0.276 0.000 0.987 120 F HN 0.323 nan 8.300 nan 0.000 0.475 121 Q N -0.071 119.712 119.800 -0.027 0.000 2.439 121 Q HA -0.133 4.207 4.340 -0.001 0.000 0.211 121 Q C 2.046 177.907 176.000 -0.232 0.000 0.978 121 Q CA 1.012 56.726 55.803 -0.147 0.000 0.897 121 Q CB -0.157 28.480 28.738 -0.169 0.000 0.956 121 Q HN 0.503 nan 8.270 nan 0.000 0.483 122 L N -1.493 119.586 121.223 -0.241 0.000 2.375 122 L HA -0.031 4.308 4.340 -0.001 0.000 0.215 122 L C 1.388 178.119 176.870 -0.232 0.000 1.108 122 L CA 0.529 55.224 54.840 -0.242 0.000 0.830 122 L CB -0.082 41.828 42.059 -0.248 0.000 0.959 122 L HN 0.226 nan 8.230 nan 0.000 0.457 123 Y N -0.105 120.009 120.300 -0.310 0.000 2.201 123 Y HA -0.081 4.469 4.550 -0.001 0.000 0.292 123 Y C 1.360 177.065 175.900 -0.326 0.000 1.119 123 Y CA 0.568 58.483 58.100 -0.307 0.000 1.127 123 Y CB 0.110 38.315 38.460 -0.426 0.000 1.019 123 Y HN 0.010 nan 8.280 nan 0.000 0.514 124 D N 0.809 121.030 120.400 -0.297 0.000 2.508 124 D HA 0.044 4.684 4.640 -0.001 0.000 0.224 124 D C 0.920 177.127 176.300 -0.155 0.000 1.171 124 D CA 0.320 54.155 54.000 -0.276 0.000 1.006 124 D CB -0.132 40.394 40.800 -0.458 0.000 1.073 124 D HN 0.249 nan 8.370 nan 0.000 0.513 125 L N 1.622 122.785 121.223 -0.099 0.000 2.056 125 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 125 L C 1.859 178.704 176.870 -0.042 0.000 1.078 125 L CA 1.065 55.864 54.840 -0.068 0.000 0.749 125 L CB -0.275 41.756 42.059 -0.048 0.000 0.901 125 L HN 0.387 nan 8.230 nan 0.000 0.433 126 D N 0.478 120.862 120.400 -0.027 0.000 2.378 126 D HA -0.176 4.463 4.640 -0.001 0.000 0.227 126 D C 0.591 176.886 176.300 -0.009 0.000 1.012 126 D CA -0.021 53.973 54.000 -0.011 0.000 0.905 126 D CB -0.293 40.508 40.800 0.000 0.000 0.895 126 D HN 0.240 nan 8.370 nan 0.000 0.532 127 R N 0.083 120.571 120.500 -0.020 0.000 3.502 127 R HA -0.184 4.155 4.340 -0.001 0.000 0.266 127 R C -0.013 176.302 176.300 0.025 0.000 1.077 127 R CA 1.017 57.116 56.100 -0.003 0.000 0.718 127 R CB -2.105 28.189 30.300 -0.010 0.000 1.120 127 R HN 0.433 nan 8.270 nan 0.000 0.457 128 D N -0.644 119.776 120.400 0.033 0.000 2.349 128 D HA 0.057 4.697 4.640 -0.001 0.000 0.215 128 D C 1.374 177.727 176.300 0.089 0.000 1.016 128 D CA 0.873 54.902 54.000 0.048 0.000 0.870 128 D CB 0.165 40.987 40.800 0.037 0.000 0.917 128 D HN 0.458 nan 8.370 nan 0.000 0.524 129 G N 0.498 109.390 108.800 0.153 0.000 2.176 129 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.232 129 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.232 129 G C 0.092 175.212 174.900 0.366 0.000 0.986 129 G CA 0.250 45.501 45.100 0.252 0.000 0.643 129 G HN 0.762 nan 8.290 nan 0.000 0.522 130 K N -0.554 119.996 120.400 0.249 0.000 2.508 130 K HA 0.787 5.106 4.320 -0.001 0.000 0.260 130 K C -0.825 175.802 176.600 0.045 0.000 0.949 130 K CA -1.363 55.063 56.287 0.231 0.000 0.834 130 K CB 1.962 34.550 32.500 0.147 0.000 1.365 130 K HN 0.098 nan 8.250 nan 0.000 0.437 131 I N 3.209 123.782 120.570 0.005 0.000 2.307 131 I HA 0.064 4.234 4.170 -0.001 0.000 0.287 131 I C 0.409 176.530 176.117 0.006 0.000 1.054 131 I CA -0.509 60.739 61.300 -0.087 0.000 1.218 131 I CB 1.260 39.149 38.000 -0.184 0.000 1.398 131 I HN 0.818 nan 8.210 nan 0.000 0.475 132 S N 5.697 121.412 115.700 0.024 0.000 2.598 132 S HA 0.202 4.672 4.470 -0.001 0.000 0.256 132 S C 1.195 175.834 174.600 0.066 0.000 1.350 132 S CA -0.390 57.843 58.200 0.054 0.000 0.984 132 S CB 0.864 64.106 63.200 0.072 0.000 0.930 132 S HN 0.612 nan 8.310 nan 0.000 0.577 133 R N -0.613 119.933 120.500 0.077 0.000 2.189 133 R HA -0.056 4.284 4.340 -0.001 0.000 0.223 133 R C 2.117 178.474 176.300 0.094 0.000 1.092 133 R CA 1.430 57.575 56.100 0.075 0.000 0.989 133 R CB -0.555 29.787 30.300 0.069 0.000 0.876 133 R HN 0.835 nan 8.270 nan 0.000 0.457 134 H N 1.096 120.176 119.070 0.016 0.000 2.372 134 H HA 0.015 4.571 4.556 -0.001 0.000 0.301 134 H C 1.526 176.861 175.328 0.012 0.000 1.065 134 H CA 1.396 57.450 56.048 0.011 0.000 1.364 134 H CB 0.264 30.028 29.762 0.004 0.000 1.406 134 H HN 0.145 nan 8.280 nan 0.000 0.521 135 E N -0.798 119.437 120.200 0.059 0.000 2.204 135 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 135 E C 1.758 178.365 176.600 0.012 0.000 0.990 135 E CA 1.112 57.515 56.400 0.004 0.000 0.821 135 E CB 0.012 29.721 29.700 0.015 0.000 0.750 135 E HN 0.400 nan 8.360 nan 0.000 0.477 136 M N 0.163 119.789 119.600 0.044 0.000 2.248 136 M HA -0.002 4.478 4.480 -0.001 0.000 0.265 136 M C 1.880 178.196 176.300 0.026 0.000 1.079 136 M CA 0.849 56.212 55.300 0.103 0.000 1.150 136 M CB 0.004 32.661 32.600 0.096 0.000 1.366 136 M HN 0.134 nan 8.290 nan 0.000 0.433 137 L N 0.305 121.503 121.223 -0.041 0.000 2.083 137 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 137 L C 2.080 178.869 176.870 -0.134 0.000 1.083 137 L CA 1.837 56.626 54.840 -0.084 0.000 0.752 137 L CB -0.734 41.252 42.059 -0.122 0.000 0.899 137 L HN 0.337 nan 8.230 nan 0.000 0.433 138 Q N -0.867 118.813 119.800 -0.201 0.000 2.083 138 Q HA -0.068 4.272 4.340 -0.001 0.000 0.198 138 Q C 2.408 178.337 176.000 -0.118 0.000 0.969 138 Q CA 1.661 57.354 55.803 -0.183 0.000 0.838 138 Q CB -0.818 27.796 28.738 -0.207 0.000 0.900 138 Q HN 0.463 nan 8.270 nan 0.000 0.436 139 V N 1.438 121.287 119.914 -0.107 0.000 2.343 139 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 139 V C 2.435 178.488 176.094 -0.069 0.000 1.051 139 V CA 1.292 63.515 62.300 -0.129 0.000 1.036 139 V CB -0.609 31.089 31.823 -0.208 0.000 0.654 139 V HN 0.235 nan 8.190 nan 0.000 0.451 140 L N 0.342 121.548 121.223 -0.027 0.000 2.017 140 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 140 L C 2.768 179.626 176.870 -0.020 0.000 1.073 140 L CA 2.164 57.001 54.840 -0.006 0.000 0.745 140 L CB -0.676 41.389 42.059 0.010 0.000 0.894 140 L HN 0.428 nan 8.230 nan 0.000 0.432 141 R N 0.364 120.842 120.500 -0.037 0.000 2.241 141 R HA -0.123 4.217 4.340 -0.001 0.000 0.224 141 R C 1.847 178.128 176.300 -0.031 0.000 1.101 141 R CA 1.176 57.256 56.100 -0.033 0.000 0.995 141 R CB -0.535 29.739 30.300 -0.042 0.000 0.870 141 R HN 0.348 nan 8.270 nan 0.000 0.463 142 L N 0.700 121.898 121.223 -0.040 0.000 2.209 142 L HA 0.145 4.485 4.340 -0.001 0.000 0.207 142 L C 1.378 178.234 176.870 -0.025 0.000 1.094 142 L CA 0.648 55.466 54.840 -0.038 0.000 0.790 142 L CB -0.153 41.872 42.059 -0.056 0.000 0.932 142 L HN 0.360 nan 8.230 nan 0.000 0.447 143 M N 0.552 120.141 119.600 -0.019 0.000 2.999 143 M HA 0.421 4.900 4.480 -0.001 0.000 0.206 143 M C -0.744 175.558 176.300 0.003 0.000 1.111 143 M CA -0.358 54.939 55.300 -0.005 0.000 0.946 143 M CB 0.669 33.269 32.600 -0.000 0.000 1.330 143 M HN -0.125 nan 8.290 nan 0.000 0.533 144 V N -1.212 118.702 119.914 0.000 0.000 2.658 144 V HA 0.620 4.739 4.120 -0.001 0.000 0.259 144 V C 0.880 176.976 176.094 0.003 0.000 0.933 144 V CA -0.286 62.016 62.300 0.004 0.000 0.871 144 V CB 0.299 32.124 31.823 0.003 0.000 1.062 144 V HN 0.683 nan 8.190 nan 0.000 0.479 145 G N 3.457 112.260 108.800 0.004 0.000 2.812 145 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 145 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 145 G C 0.852 175.753 174.900 0.003 0.000 1.287 145 G CA 1.625 46.727 45.100 0.004 0.000 0.796 145 G HN 1.797 nan 8.290 nan 0.000 0.649 146 V N -0.411 119.506 119.914 0.004 0.000 2.644 146 V HA 0.178 4.297 4.120 -0.001 0.000 0.305 146 V C 0.503 176.598 176.094 0.003 0.000 1.053 146 V CA -0.198 62.105 62.300 0.004 0.000 1.186 146 V CB 0.304 32.130 31.823 0.005 0.000 0.895 146 V HN 0.596 nan 8.190 nan 0.000 0.490 147 Q N 3.188 122.989 119.800 0.002 0.000 2.264 147 Q HA 0.232 4.572 4.340 -0.001 0.000 0.296 147 Q C -0.782 175.220 176.000 0.003 0.000 1.103 147 Q CA -0.022 55.782 55.803 0.002 0.000 0.967 147 Q CB 0.649 29.387 28.738 0.001 0.000 1.090 147 Q HN 0.833 nan 8.270 nan 0.000 0.379 148 V N 4.322 124.238 119.914 0.003 0.000 2.513 148 V HA 0.249 4.368 4.120 -0.001 0.000 0.299 148 V C 0.344 176.440 176.094 0.004 0.000 1.035 148 V CA -0.682 61.621 62.300 0.004 0.000 0.889 148 V CB 1.652 33.478 31.823 0.005 0.000 0.988 148 V HN 0.973 nan 8.190 nan 0.000 0.440 149 T N 0.296 114.853 114.554 0.005 0.000 2.946 149 T HA 0.017 4.366 4.350 -0.001 0.000 0.311 149 T C 1.008 175.712 174.700 0.006 0.000 1.063 149 T CA 0.225 62.328 62.100 0.006 0.000 1.139 149 T CB 0.570 69.442 68.868 0.007 0.000 0.994 149 T HN 0.879 nan 8.240 nan 0.000 0.547 150 E N 0.863 121.067 120.200 0.007 0.000 2.396 150 E HA -0.189 4.160 4.350 -0.001 0.000 0.200 150 E C 1.549 178.156 176.600 0.012 0.000 1.023 150 E CA 0.891 57.296 56.400 0.008 0.000 0.857 150 E CB 0.120 29.826 29.700 0.011 0.000 0.775 150 E HN 0.692 nan 8.360 nan 0.000 0.525 151 E N 0.460 120.667 120.200 0.011 0.000 2.060 151 E HA -0.125 4.224 4.350 -0.001 0.000 0.189 151 E C 2.058 178.666 176.600 0.013 0.000 0.974 151 E CA 0.674 57.082 56.400 0.013 0.000 0.808 151 E CB -0.271 29.436 29.700 0.012 0.000 0.768 151 E HN 0.419 nan 8.360 nan 0.000 0.453 152 Q N 0.632 120.439 119.800 0.011 0.000 2.133 152 Q HA -0.165 4.175 4.340 -0.001 0.000 0.208 152 Q C 2.442 178.450 176.000 0.013 0.000 0.991 152 Q CA 1.212 57.022 55.803 0.011 0.000 0.867 152 Q CB -0.257 28.487 28.738 0.010 0.000 0.911 152 Q HN 0.240 nan 8.270 nan 0.000 0.417 153 L N 0.557 121.787 121.223 0.011 0.000 1.961 153 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 153 L C 2.321 179.200 176.870 0.015 0.000 1.072 153 L CA 1.473 56.320 54.840 0.011 0.000 0.749 153 L CB -0.619 41.442 42.059 0.003 0.000 0.889 153 L HN 0.264 nan 8.230 nan 0.000 0.432 154 E N 0.159 120.370 120.200 0.017 0.000 2.114 154 E HA -0.259 4.091 4.350 -0.001 0.000 0.199 154 E C 1.959 178.574 176.600 0.024 0.000 1.008 154 E CA 1.528 57.943 56.400 0.024 0.000 0.810 154 E CB -0.260 29.456 29.700 0.027 0.000 0.739 154 E HN 0.512 nan 8.360 nan 0.000 0.456 155 N N 0.736 119.448 118.700 0.020 0.000 2.058 155 N HA -0.140 4.599 4.740 -0.001 0.000 0.191 155 N C 2.058 177.581 175.510 0.021 0.000 1.037 155 N CA 1.038 54.100 53.050 0.019 0.000 0.848 155 N CB -0.294 38.202 38.487 0.016 0.000 1.021 155 N HN 0.201 nan 8.380 nan 0.000 0.422 156 I N 1.504 122.086 120.570 0.021 0.000 2.113 156 I HA -0.237 3.932 4.170 -0.001 0.000 0.238 156 I C 2.474 178.609 176.117 0.031 0.000 1.070 156 I CA 1.072 62.387 61.300 0.025 0.000 1.332 156 I CB -0.468 37.547 38.000 0.025 0.000 1.044 156 I HN 0.054 nan 8.210 nan 0.000 0.402 157 A N 0.297 123.135 122.820 0.031 0.000 1.948 157 A HA -0.325 3.995 4.320 -0.001 0.000 0.220 157 A C 2.106 179.713 177.584 0.038 0.000 1.177 157 A CA 2.336 54.396 52.037 0.038 0.000 0.636 157 A CB -0.779 18.239 19.000 0.031 0.000 0.815 157 A HN 0.547 nan 8.150 nan 0.000 0.449 158 D N -0.684 119.735 120.400 0.033 0.000 2.081 158 D HA -0.199 4.440 4.640 -0.001 0.000 0.194 158 D C 2.190 178.507 176.300 0.027 0.000 0.986 158 D CA 1.443 55.462 54.000 0.030 0.000 0.837 158 D CB -0.329 40.487 40.800 0.026 0.000 0.985 158 D HN 0.419 nan 8.370 nan 0.000 0.448 159 R N -0.191 120.323 120.500 0.024 0.000 2.112 159 R HA -0.158 4.182 4.340 -0.001 0.000 0.242 159 R C 2.323 178.636 176.300 0.022 0.000 1.137 159 R CA 2.230 58.342 56.100 0.020 0.000 0.944 159 R CB -0.562 29.749 30.300 0.018 0.000 0.857 159 R HN 0.232 nan 8.270 nan 0.000 0.435 160 T N 0.467 115.038 114.554 0.028 0.000 2.607 160 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 160 T C 1.881 176.599 174.700 0.030 0.000 1.049 160 T CA 1.890 64.009 62.100 0.031 0.000 1.162 160 T CB -0.364 68.532 68.868 0.046 0.000 0.863 160 T HN 0.088 nan 8.240 nan 0.000 0.424 161 V N 1.498 121.433 119.914 0.035 0.000 2.407 161 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 161 V C 2.640 178.752 176.094 0.030 0.000 1.055 161 V CA 1.819 64.141 62.300 0.037 0.000 1.049 161 V CB -0.796 31.051 31.823 0.041 0.000 0.662 161 V HN 0.490 nan 8.190 nan 0.000 0.455 162 Q N 0.132 119.947 119.800 0.025 0.000 2.014 162 Q HA -0.288 4.052 4.340 -0.001 0.000 0.207 162 Q C 2.334 178.342 176.000 0.014 0.000 0.993 162 Q CA 2.425 58.240 55.803 0.020 0.000 0.850 162 Q CB -0.145 28.604 28.738 0.017 0.000 0.916 162 Q HN 0.717 nan 8.270 nan 0.000 0.417 163 E N -0.399 119.808 120.200 0.011 0.000 2.058 163 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 163 E C 1.823 178.423 176.600 -0.000 0.000 0.997 163 E CA 1.059 57.461 56.400 0.003 0.000 0.801 163 E CB -0.140 29.561 29.700 0.001 0.000 0.746 163 E HN 0.480 nan 8.360 nan 0.000 0.450 164 A N 1.248 124.071 122.820 0.005 0.000 2.016 164 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 164 A C 0.924 178.518 177.584 0.016 0.000 1.162 164 A CA 0.427 52.466 52.037 0.004 0.000 0.662 164 A CB -0.055 18.955 19.000 0.017 0.000 0.812 164 A HN 0.098 nan 8.150 nan 0.000 0.450 165 D N -0.010 120.404 120.400 0.023 0.000 2.346 165 D HA 0.105 4.745 4.640 -0.001 0.000 0.260 165 D C 0.996 177.305 176.300 0.015 0.000 1.252 165 D CA 0.066 54.082 54.000 0.027 0.000 0.895 165 D CB 0.561 41.380 40.800 0.030 0.000 1.097 165 D HN 0.343 nan 8.370 nan 0.000 0.489 166 E N 3.114 123.321 120.200 0.011 0.000 2.132 166 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 166 E C 0.667 177.270 176.600 0.005 0.000 0.951 166 E CA 0.457 56.858 56.400 0.002 0.000 0.843 166 E CB 0.050 29.746 29.700 -0.008 0.000 0.807 166 E HN 0.685 nan 8.360 nan 0.000 0.467 167 D N -0.135 120.272 120.400 0.011 0.000 2.323 167 D HA 0.028 4.667 4.640 -0.001 0.000 0.239 167 D C 1.089 177.399 176.300 0.016 0.000 1.129 167 D CA 0.723 54.730 54.000 0.012 0.000 0.865 167 D CB -0.524 40.285 40.800 0.015 0.000 0.913 167 D HN 0.311 nan 8.370 nan 0.000 0.517 168 G N 2.603 111.412 108.800 0.016 0.000 2.320 168 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.291 168 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.291 168 G C 0.670 175.583 174.900 0.021 0.000 0.994 168 G CA 0.886 45.996 45.100 0.017 0.000 0.760 168 G HN 0.582 nan 8.290 nan 0.000 0.514 169 D N -0.546 119.870 120.400 0.026 0.000 2.378 169 D HA 0.267 4.907 4.640 -0.001 0.000 0.227 169 D C 1.897 178.216 176.300 0.032 0.000 1.012 169 D CA 0.851 54.868 54.000 0.029 0.000 0.905 169 D CB -0.740 40.080 40.800 0.034 0.000 0.895 169 D HN 1.478 nan 8.370 nan 0.000 0.532 170 G N -0.643 108.177 108.800 0.032 0.000 2.253 170 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.251 170 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.251 170 G C 0.478 175.404 174.900 0.042 0.000 0.998 170 G CA 0.473 45.593 45.100 0.034 0.000 0.621 170 G HN 0.935 nan 8.290 nan 0.000 0.524 171 A N -0.940 121.910 122.820 0.051 0.000 2.347 171 A HA 0.886 5.206 4.320 -0.001 0.000 0.301 171 A C -0.377 177.257 177.584 0.084 0.000 1.163 171 A CA 0.031 52.106 52.037 0.064 0.000 0.860 171 A CB 1.874 20.916 19.000 0.069 0.000 1.367 171 A HN 1.143 nan 8.150 nan 0.000 0.461 172 V N 1.959 121.942 119.914 0.114 0.000 2.334 172 V HA 0.425 4.544 4.120 -0.001 0.000 0.281 172 V C 0.566 176.840 176.094 0.300 0.000 1.016 172 V CA -0.175 62.230 62.300 0.174 0.000 0.832 172 V CB 0.806 32.739 31.823 0.184 0.000 0.999 172 V HN 1.064 nan 8.190 nan 0.000 0.439 173 S N 4.370 120.202 115.700 0.221 0.000 2.634 173 S HA 0.329 4.799 4.470 -0.001 0.000 0.261 173 S C 0.910 175.555 174.600 0.076 0.000 1.271 173 S CA -0.244 58.074 58.200 0.196 0.000 0.985 173 S CB 0.637 63.888 63.200 0.086 0.000 0.968 173 S HN 0.553 nan 8.310 nan 0.000 0.568 174 F N 1.438 121.080 119.950 -0.514 0.000 2.171 174 F HA -0.083 4.444 4.527 -0.001 0.000 0.300 174 F C 2.107 177.742 175.800 -0.275 0.000 1.090 174 F CA 1.637 59.079 58.000 -0.931 0.000 1.293 174 F CB -0.971 37.453 39.000 -0.960 0.000 1.013 174 F HN 0.458 nan 8.300 nan 0.000 0.486 175 V N -1.156 118.578 119.914 -0.300 0.000 2.295 175 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 175 V C 1.922 177.883 176.094 -0.221 0.000 1.049 175 V CA 2.138 64.249 62.300 -0.316 0.000 1.024 175 V CB -1.347 30.388 31.823 -0.145 0.000 0.648 175 V HN 0.403 nan 8.190 nan 0.000 0.447 176 E N -0.140 120.007 120.200 -0.089 0.000 2.338 176 E HA -0.109 4.241 4.350 -0.001 0.000 0.197 176 E C 1.840 178.428 176.600 -0.021 0.000 1.007 176 E CA 1.382 57.759 56.400 -0.039 0.000 0.849 176 E CB -0.255 29.460 29.700 0.024 0.000 0.774 176 E HN 0.714 nan 8.360 nan 0.000 0.506 177 F N 1.678 121.523 119.950 -0.176 0.000 2.149 177 F HA -0.105 4.421 4.527 -0.001 0.000 0.294 177 F C 2.257 177.908 175.800 -0.249 0.000 1.095 177 F CA 1.399 59.321 58.000 -0.130 0.000 1.276 177 F CB -0.399 38.624 39.000 0.038 0.000 1.023 177 F HN -0.170 nan 8.300 nan 0.000 0.480 178 T N 0.526 114.809 114.554 -0.452 0.000 2.652 178 T HA -0.255 4.095 4.350 -0.001 0.000 0.267 178 T C 1.878 176.362 174.700 -0.359 0.000 1.039 178 T CA 1.914 63.699 62.100 -0.524 0.000 1.153 178 T CB -0.385 68.094 68.868 -0.648 0.000 0.863 178 T HN 0.043 nan 8.240 nan 0.000 0.428 179 K N 2.017 122.251 120.400 -0.277 0.000 2.074 179 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 179 K C 2.299 178.789 176.600 -0.184 0.000 1.048 179 K CA 2.008 58.180 56.287 -0.191 0.000 0.926 179 K CB -0.701 31.715 32.500 -0.140 0.000 0.713 179 K HN 0.440 nan 8.250 nan 0.000 0.444 180 S N -0.588 114.984 115.700 -0.214 0.000 2.595 180 S HA -0.032 4.438 4.470 -0.001 0.000 0.235 180 S C 1.227 175.689 174.600 -0.230 0.000 0.974 180 S CA 0.741 58.822 58.200 -0.198 0.000 0.942 180 S CB -0.203 62.880 63.200 -0.194 0.000 0.766 180 S HN 0.339 nan 8.310 nan 0.000 0.536 181 L N 0.134 121.194 121.223 -0.272 0.000 3.229 181 L HA 0.370 4.709 4.340 -0.001 0.000 0.286 181 L C 1.572 178.345 176.870 -0.162 0.000 1.239 181 L CA -0.062 54.639 54.840 -0.232 0.000 1.035 181 L CB 0.162 42.031 42.059 -0.317 0.000 1.408 181 L HN 0.203 nan 8.230 nan 0.000 0.593 182 E N 0.929 121.042 120.200 -0.145 0.000 2.160 182 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 182 E C 1.717 178.270 176.600 -0.079 0.000 0.991 182 E CA 1.001 57.336 56.400 -0.109 0.000 0.810 182 E CB 0.175 29.815 29.700 -0.099 0.000 0.742 182 E HN 0.223 nan 8.360 nan 0.000 0.466 183 K N 0.435 120.791 120.400 -0.073 0.000 2.410 183 K HA 0.071 4.390 4.320 -0.001 0.000 0.200 183 K C 0.055 176.627 176.600 -0.046 0.000 1.023 183 K CA -0.234 56.022 56.287 -0.052 0.000 1.149 183 K CB 0.241 32.714 32.500 -0.045 0.000 0.859 183 K HN -0.020 nan 8.250 nan 0.000 0.514 184 M N 1.281 120.846 119.600 -0.058 0.000 2.277 184 M HA 0.087 4.567 4.480 -0.001 0.000 0.350 184 M C -0.184 176.098 176.300 -0.031 0.000 1.180 184 M CA -0.135 55.138 55.300 -0.045 0.000 1.103 184 M CB 1.401 33.963 32.600 -0.063 0.000 1.577 184 M HN -0.156 nan 8.290 nan 0.000 0.459 185 D N 3.849 124.242 120.400 -0.012 0.000 2.994 185 D HA 0.102 4.742 4.640 -0.001 0.000 0.240 185 D C 0.868 177.173 176.300 0.009 0.000 1.195 185 D CA 0.050 54.048 54.000 -0.003 0.000 0.957 185 D CB -0.047 40.756 40.800 0.005 0.000 1.105 185 D HN 0.525 nan 8.370 nan 0.000 0.477 186 V N 1.337 121.253 119.914 0.003 0.000 2.282 186 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 186 V C 2.383 178.494 176.094 0.029 0.000 1.057 186 V CA 1.537 63.851 62.300 0.023 0.000 1.032 186 V CB -0.256 31.574 31.823 0.012 0.000 0.645 186 V HN 0.404 nan 8.190 nan 0.000 0.447 187 E N 0.088 120.295 120.200 0.012 0.000 2.068 187 E HA -0.353 3.997 4.350 -0.001 0.000 0.207 187 E C 2.199 178.813 176.600 0.024 0.000 1.032 187 E CA 2.251 58.655 56.400 0.007 0.000 0.839 187 E CB -0.499 29.199 29.700 -0.003 0.000 0.758 187 E HN 0.771 nan 8.360 nan 0.000 0.457 188 Q N 0.861 120.678 119.800 0.028 0.000 2.083 188 Q HA -0.112 4.228 4.340 -0.001 0.000 0.198 188 Q C 1.750 177.787 176.000 0.062 0.000 0.969 188 Q CA 1.086 56.913 55.803 0.040 0.000 0.838 188 Q CB 0.065 28.821 28.738 0.030 0.000 0.900 188 Q HN 0.163 nan 8.270 nan 0.000 0.436 189 K N -0.381 120.058 120.400 0.065 0.000 2.515 189 K HA -0.033 4.287 4.320 -0.001 0.000 0.196 189 K C 1.000 177.680 176.600 0.135 0.000 1.038 189 K CA 0.622 56.962 56.287 0.088 0.000 0.967 189 K CB 0.173 32.721 32.500 0.080 0.000 0.780 189 K HN 0.319 nan 8.250 nan 0.000 0.483 190 M N 0.067 119.748 119.600 0.135 0.000 2.603 190 M HA 0.120 4.600 4.480 -0.001 0.000 0.380 190 M C -0.601 175.832 176.300 0.222 0.000 1.158 190 M CA -0.032 55.393 55.300 0.209 0.000 0.921 190 M CB 1.490 34.150 32.600 0.099 0.000 1.417 190 M HN -0.198 nan 8.290 nan 0.000 0.523 191 S N 1.108 116.908 115.700 0.166 0.000 2.449 191 S HA 0.521 4.991 4.470 -0.001 0.000 0.310 191 S C 0.044 174.738 174.600 0.157 0.000 1.096 191 S CA -0.567 57.721 58.200 0.148 0.000 1.095 191 S CB 1.405 64.652 63.200 0.078 0.000 1.007 191 S HN 0.270 nan 8.310 nan 0.000 0.474 192 I N 4.682 125.362 120.570 0.183 0.000 2.680 192 I HA -0.002 4.168 4.170 -0.001 0.000 0.286 192 I C 1.490 177.664 176.117 0.096 0.000 1.144 192 I CA 0.018 61.396 61.300 0.130 0.000 1.370 192 I CB 0.208 38.294 38.000 0.144 0.000 1.420 192 I HN 0.658 nan 8.210 nan 0.000 0.540 193 R N 6.032 126.575 120.500 0.072 0.000 2.092 193 R HA -0.166 4.173 4.340 -0.001 0.000 0.226 193 R C 2.289 178.620 176.300 0.052 0.000 1.140 193 R CA 1.909 58.043 56.100 0.057 0.000 0.910 193 R CB -0.539 29.789 30.300 0.046 0.000 0.822 193 R HN 0.783 nan 8.270 nan 0.000 0.433 194 I N 0.061 120.657 120.570 0.043 0.000 2.161 194 I HA -0.384 3.786 4.170 -0.001 0.000 0.246 194 I C 2.176 178.318 176.117 0.042 0.000 1.048 194 I CA 1.727 63.049 61.300 0.036 0.000 1.314 194 I CB -0.706 37.311 38.000 0.028 0.000 1.014 194 I HN 0.122 nan 8.210 nan 0.000 0.418 195 L N 1.072 122.330 121.223 0.057 0.000 2.064 195 L HA -0.177 4.163 4.340 -0.001 0.000 0.216 195 L C 1.731 178.641 176.870 0.066 0.000 1.077 195 L CA 1.811 56.693 54.840 0.070 0.000 0.766 195 L CB -0.760 41.370 42.059 0.117 0.000 0.890 195 L HN 0.324 nan 8.230 nan 0.000 0.435 196 K N 0.000 120.438 120.400 0.063 0.000 2.780 196 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 196 K CA 0.000 56.318 56.287 0.052 0.000 0.838 196 K CB 0.000 32.528 32.500 0.047 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543