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 1nxv_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE DLMLPEIDGL EVAKTIRKTS SVPILMLSAK DSEFDKVIGL ELGADDYVTK DATA SEQUENCE PFSNRELQAR VKALLRRS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.681 176.600 0.135 0.000 0.988 2 K CA 0.000 56.374 56.287 0.145 0.000 0.838 2 K CB 0.000 32.609 32.500 0.182 0.000 1.064 3 K N 2.675 123.098 120.400 0.038 0.000 2.274 3 K HA 0.443 4.763 4.320 -0.000 0.000 0.262 3 K C -0.606 175.953 176.600 -0.069 0.000 0.961 3 K CA -0.693 55.599 56.287 0.008 0.000 0.833 3 K CB 0.771 33.277 32.500 0.010 0.000 1.102 3 K HN 0.410 nan 8.250 nan 0.000 0.436 4 I N 4.976 125.489 120.570 -0.096 0.000 2.377 4 I HA 0.258 4.428 4.170 -0.000 0.000 0.293 4 I C -0.479 175.589 176.117 -0.083 0.000 0.987 4 I CA -1.170 60.044 61.300 -0.143 0.000 1.185 4 I CB 0.899 38.771 38.000 -0.213 0.000 1.341 4 I HN 0.540 nan 8.210 nan 0.000 0.455 5 L N 7.767 128.944 121.223 -0.078 0.000 2.257 5 L HA 0.516 4.856 4.340 -0.000 0.000 0.290 5 L C -0.527 176.278 176.870 -0.108 0.000 1.044 5 L CA 0.127 54.926 54.840 -0.069 0.000 0.810 5 L CB 0.435 42.476 42.059 -0.030 0.000 1.193 5 L HN 0.404 nan 8.230 nan 0.000 0.425 6 I N 6.017 126.511 120.570 -0.128 0.000 2.321 6 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 6 I C -0.690 175.297 176.117 -0.217 0.000 0.998 6 I CA -0.610 60.596 61.300 -0.157 0.000 1.227 6 I CB 1.507 39.427 38.000 -0.133 0.000 1.368 6 I HN 0.280 nan 8.210 nan 0.000 0.466 7 V N 5.506 125.302 119.914 -0.196 0.000 2.325 7 V HA 0.440 4.560 4.120 -0.000 0.000 0.280 7 V C -0.648 175.345 176.094 -0.168 0.000 1.016 7 V CA -0.389 61.787 62.300 -0.205 0.000 0.818 7 V CB 1.204 32.939 31.823 -0.147 0.000 1.019 7 V HN 0.645 nan 8.190 nan 0.000 0.434 8 D N 2.888 123.172 120.400 -0.194 0.000 2.970 8 D HA 0.186 4.826 4.640 -0.000 0.000 0.230 8 D C 0.353 176.666 176.300 0.022 0.000 1.276 8 D CA -0.288 53.668 54.000 -0.073 0.000 0.910 8 D CB 2.625 43.402 40.800 -0.038 0.000 1.590 8 D HN 0.616 nan 8.370 nan 0.000 0.551 9 D N 1.625 122.083 120.400 0.097 0.000 2.347 9 D HA -0.091 4.549 4.640 -0.000 0.000 0.215 9 D C -0.329 176.094 176.300 0.206 0.000 0.976 9 D CA 0.325 54.444 54.000 0.198 0.000 0.884 9 D CB 0.492 41.364 40.800 0.120 0.000 0.915 9 D HN 0.330 nan 8.370 nan 0.000 0.526 10 E N 0.932 121.227 120.200 0.157 0.000 2.105 10 E HA 0.104 4.454 4.350 -0.000 0.000 0.285 10 E C 0.668 177.376 176.600 0.180 0.000 1.055 10 E CA -0.381 56.099 56.400 0.132 0.000 0.843 10 E CB 1.867 31.623 29.700 0.094 0.000 1.067 10 E HN -0.113 nan 8.360 nan 0.000 0.398 11 K N 4.894 125.392 120.400 0.163 0.000 2.057 11 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 11 K C -1.052 175.632 176.600 0.140 0.000 1.049 11 K CA 1.327 57.723 56.287 0.183 0.000 0.931 11 K CB -0.737 31.784 32.500 0.034 0.000 0.714 11 K HN 0.303 nan 8.250 nan 0.000 0.440 12 P HA -0.145 nan 4.420 nan 0.000 0.216 12 P C 1.065 178.418 177.300 0.088 0.000 1.150 12 P CA 1.051 64.191 63.100 0.066 0.000 0.837 12 P CB 0.039 31.761 31.700 0.037 0.000 0.786 13 I N -1.098 119.538 120.570 0.110 0.000 2.233 13 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 13 I C 2.359 178.574 176.117 0.163 0.000 1.093 13 I CA 1.510 62.897 61.300 0.145 0.000 1.380 13 I CB -1.563 36.532 38.000 0.159 0.000 1.067 13 I HN 0.025 nan 8.210 nan 0.000 0.413 14 S N 0.863 116.651 115.700 0.148 0.000 2.374 14 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 14 S C 1.592 176.279 174.600 0.145 0.000 1.037 14 S CA 1.971 60.246 58.200 0.124 0.000 1.024 14 S CB -0.173 63.138 63.200 0.184 0.000 0.861 14 S HN 0.382 nan 8.310 nan 0.000 0.456 15 D N 0.693 121.188 120.400 0.158 0.000 2.149 15 D HA 0.039 4.679 4.640 -0.000 0.000 0.201 15 D C 1.882 178.288 176.300 0.178 0.000 0.972 15 D CA 0.765 54.856 54.000 0.151 0.000 0.835 15 D CB -0.351 40.513 40.800 0.106 0.000 0.966 15 D HN 0.434 nan 8.370 nan 0.000 0.476 16 I N 0.679 121.351 120.570 0.169 0.000 2.179 16 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 16 I C 2.283 178.576 176.117 0.292 0.000 1.088 16 I CA 0.853 62.284 61.300 0.218 0.000 1.357 16 I CB -0.049 38.050 38.000 0.163 0.000 1.051 16 I HN -0.054 nan 8.210 nan 0.000 0.409 17 I N 0.372 121.092 120.570 0.249 0.000 2.315 17 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 17 I C 2.577 178.780 176.117 0.143 0.000 1.117 17 I CA 1.191 62.603 61.300 0.186 0.000 1.404 17 I CB -0.381 37.676 38.000 0.095 0.000 1.071 17 I HN 0.195 nan 8.210 nan 0.000 0.419 18 K N 1.156 121.645 120.400 0.148 0.000 2.026 18 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 18 K C 2.307 179.004 176.600 0.163 0.000 1.048 18 K CA 1.704 58.069 56.287 0.130 0.000 0.929 18 K CB -0.274 32.305 32.500 0.132 0.000 0.713 18 K HN 0.149 nan 8.250 nan 0.000 0.439 19 F N 2.144 122.136 119.950 0.069 0.000 2.069 19 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 19 F C 1.494 177.334 175.800 0.065 0.000 1.113 19 F CA 2.333 60.370 58.000 0.062 0.000 1.214 19 F CB -0.491 38.543 39.000 0.056 0.000 0.978 19 F HN 0.171 nan 8.300 nan 0.000 0.474 20 N N -0.623 118.046 118.700 -0.051 0.000 2.216 20 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 20 N C 1.803 177.270 175.510 -0.072 0.000 1.017 20 N CA 1.422 54.383 53.050 -0.149 0.000 0.861 20 N CB -0.146 38.388 38.487 0.077 0.000 0.986 20 N HN 0.190 nan 8.380 nan 0.000 0.428 21 M N 0.248 119.872 119.600 0.040 0.000 2.213 21 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 21 M C 1.702 178.051 176.300 0.083 0.000 1.062 21 M CA 1.346 56.740 55.300 0.157 0.000 1.105 21 M CB -1.254 31.447 32.600 0.168 0.000 1.385 21 M HN 0.139 nan 8.290 nan 0.000 0.417 22 T N 0.489 115.034 114.554 -0.016 0.000 2.777 22 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 22 T C 1.904 176.520 174.700 -0.141 0.000 1.040 22 T CA 1.032 63.102 62.100 -0.049 0.000 1.141 22 T CB -0.061 68.786 68.868 -0.034 0.000 0.868 22 T HN 0.370 nan 8.240 nan 0.000 0.444 23 K N 0.792 121.041 120.400 -0.252 0.000 2.211 23 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 23 K C 1.998 178.474 176.600 -0.207 0.000 1.047 23 K CA 0.881 57.005 56.287 -0.271 0.000 0.935 23 K CB 0.010 32.257 32.500 -0.421 0.000 0.728 23 K HN 0.269 nan 8.250 nan 0.000 0.452 24 E N -0.738 119.334 120.200 -0.212 0.000 2.481 24 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 24 E C 1.157 177.483 176.600 -0.455 0.000 1.047 24 E CA 0.661 56.874 56.400 -0.312 0.000 0.867 24 E CB 0.581 30.075 29.700 -0.345 0.000 0.858 24 E HN 0.516 nan 8.360 nan 0.000 0.513 25 G N 0.646 109.250 108.800 -0.326 0.000 2.176 25 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 25 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 25 G C -0.006 174.762 174.900 -0.221 0.000 0.986 25 G CA -0.065 44.879 45.100 -0.260 0.000 0.643 25 G HN 0.271 nan 8.290 nan 0.000 0.522 26 Y N 0.837 121.115 120.300 -0.037 0.000 2.336 26 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 26 Y C 1.036 176.923 175.900 -0.022 0.000 1.211 26 Y CA -0.266 57.817 58.100 -0.028 0.000 1.346 26 Y CB 0.684 39.125 38.460 -0.031 0.000 1.271 26 Y HN 0.213 nan 8.280 nan 0.000 0.538 27 E N 1.808 122.103 120.200 0.159 0.000 2.289 27 E HA 0.324 4.674 4.350 -0.000 0.000 0.278 27 E C -1.488 175.155 176.600 0.072 0.000 1.032 27 E CA -0.400 56.052 56.400 0.086 0.000 0.854 27 E CB 0.762 30.497 29.700 0.058 0.000 1.046 27 E HN 0.375 nan 8.360 nan 0.000 0.409 28 V N 5.728 125.675 119.914 0.055 0.000 2.417 28 V HA 0.310 4.430 4.120 -0.000 0.000 0.291 28 V C -0.204 175.904 176.094 0.022 0.000 1.024 28 V CA -0.739 61.581 62.300 0.034 0.000 0.861 28 V CB 1.386 33.237 31.823 0.046 0.000 0.985 28 V HN 0.553 nan 8.190 nan 0.000 0.436 29 V N 1.959 121.873 119.914 -0.000 0.000 2.628 29 V HA 0.952 5.072 4.120 -0.000 0.000 0.306 29 V C -0.067 175.999 176.094 -0.047 0.000 1.045 29 V CA -0.377 61.921 62.300 -0.004 0.000 0.905 29 V CB 1.769 33.592 31.823 0.001 0.000 0.997 29 V HN 0.921 nan 8.190 nan 0.000 0.436 30 T N 1.147 115.664 114.554 -0.062 0.000 2.885 30 T HA 0.932 5.282 4.350 -0.000 0.000 0.285 30 T C -0.276 174.262 174.700 -0.269 0.000 1.019 30 T CA -0.186 61.783 62.100 -0.218 0.000 1.010 30 T CB 1.750 70.481 68.868 -0.230 0.000 1.022 30 T HN 1.990 nan 8.240 nan 0.000 0.466 31 A N 1.351 123.879 122.820 -0.487 0.000 2.486 31 A HA 0.758 5.078 4.320 -0.000 0.000 0.300 31 A C -0.673 176.572 177.584 -0.563 0.000 1.048 31 A CA -0.931 50.915 52.037 -0.319 0.000 0.696 31 A CB 0.916 19.840 19.000 -0.127 0.000 1.278 31 A HN 0.789 nan 8.150 nan 0.000 0.405 32 F N 0.863 120.819 119.950 0.010 0.000 2.661 32 F HA 0.219 4.746 4.527 -0.000 0.000 0.306 32 F C 0.737 176.540 175.800 0.006 0.000 1.094 32 F CA 0.085 58.090 58.000 0.009 0.000 1.254 32 F CB 0.390 39.397 39.000 0.011 0.000 1.040 32 F HN 0.738 nan 8.300 nan 0.000 0.562 33 N N -2.062 116.699 118.700 0.101 0.000 3.020 33 N HA 0.357 5.097 4.740 -0.000 0.000 0.248 33 N C 0.796 176.319 175.510 0.022 0.000 1.480 33 N CA -0.367 52.719 53.050 0.061 0.000 0.874 33 N CB 0.379 38.911 38.487 0.074 0.000 1.433 33 N HN -0.144 nan 8.380 nan 0.000 0.530 34 G N -0.427 108.381 108.800 0.014 0.000 2.432 34 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 34 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 34 G C 1.275 176.183 174.900 0.013 0.000 1.135 34 G CA 1.023 46.124 45.100 0.001 0.000 0.767 34 G HN 0.676 nan 8.290 nan 0.000 0.550 35 R N 0.533 121.049 120.500 0.026 0.000 2.057 35 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 35 R C 2.466 178.791 176.300 0.042 0.000 1.136 35 R CA 1.570 57.690 56.100 0.034 0.000 0.952 35 R CB -0.313 30.007 30.300 0.034 0.000 0.848 35 R HN 0.434 nan 8.270 nan 0.000 0.430 36 E N 0.295 120.523 120.200 0.048 0.000 2.085 36 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 36 E C 2.001 178.624 176.600 0.039 0.000 0.994 36 E CA 1.264 57.695 56.400 0.053 0.000 0.801 36 E CB -0.212 29.535 29.700 0.079 0.000 0.743 36 E HN 0.498 nan 8.360 nan 0.000 0.453 37 A N 1.504 124.335 122.820 0.018 0.000 1.873 37 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 37 A C 2.246 179.871 177.584 0.068 0.000 1.193 37 A CA 1.426 53.467 52.037 0.008 0.000 0.629 37 A CB -0.837 18.142 19.000 -0.034 0.000 0.826 37 A HN 0.158 nan 8.150 nan 0.000 0.447 38 L N -0.930 120.336 121.223 0.073 0.000 2.131 38 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 38 L C 2.565 179.541 176.870 0.176 0.000 1.092 38 L CA 1.530 56.464 54.840 0.156 0.000 0.759 38 L CB -0.550 41.573 42.059 0.107 0.000 0.903 38 L HN 0.498 nan 8.230 nan 0.000 0.435 39 E N -0.615 119.643 120.200 0.097 0.000 2.072 39 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 39 E C 2.282 178.912 176.600 0.050 0.000 0.982 39 E CA 0.674 57.110 56.400 0.060 0.000 0.803 39 E CB 0.037 29.762 29.700 0.043 0.000 0.755 39 E HN 0.399 nan 8.360 nan 0.000 0.453 40 Q N -0.063 119.776 119.800 0.066 0.000 2.167 40 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 40 Q C 2.018 178.062 176.000 0.073 0.000 0.970 40 Q CA 0.802 56.635 55.803 0.049 0.000 0.855 40 Q CB -0.272 28.489 28.738 0.039 0.000 0.911 40 Q HN 0.283 nan 8.270 nan 0.000 0.438 41 F N 2.240 122.173 119.950 -0.029 0.000 2.102 41 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 41 F C 1.902 177.688 175.800 -0.023 0.000 1.105 41 F CA 1.589 59.570 58.000 -0.031 0.000 1.239 41 F CB -0.162 38.818 39.000 -0.033 0.000 0.991 41 F HN 0.051 nan 8.300 nan 0.000 0.474 42 E N 0.161 120.139 120.200 -0.371 0.000 2.072 42 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 42 E C 2.288 178.732 176.600 -0.259 0.000 0.985 42 E CA 1.153 57.291 56.400 -0.437 0.000 0.801 42 E CB -0.435 29.144 29.700 -0.201 0.000 0.750 42 E HN 0.499 nan 8.360 nan 0.000 0.452 43 A N 0.867 123.606 122.820 -0.136 0.000 2.072 43 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 43 A C 1.798 179.336 177.584 -0.076 0.000 1.156 43 A CA 0.701 52.685 52.037 -0.087 0.000 0.701 43 A CB 0.163 19.137 19.000 -0.044 0.000 0.816 43 A HN 0.016 nan 8.150 nan 0.000 0.458 44 E N -0.548 119.609 120.200 -0.072 0.000 2.389 44 E HA 0.022 4.372 4.350 -0.000 0.000 0.199 44 E C -0.345 176.222 176.600 -0.054 0.000 0.978 44 E CA 0.158 56.532 56.400 -0.044 0.000 0.912 44 E CB -0.014 29.678 29.700 -0.013 0.000 0.907 44 E HN 0.637 nan 8.360 nan 0.000 0.494 45 Q N 1.118 120.857 119.800 -0.100 0.000 2.453 45 Q HA -0.132 4.208 4.340 -0.000 0.000 0.330 45 Q C -2.183 173.812 176.000 -0.007 0.000 1.417 45 Q CA 0.122 55.869 55.803 -0.094 0.000 0.902 45 Q CB -1.614 27.060 28.738 -0.106 0.000 1.154 45 Q HN 0.222 nan 8.270 nan 0.000 0.395 46 P HA -0.083 nan 4.420 nan 0.000 0.266 46 P C 0.433 177.750 177.300 0.028 0.000 1.193 46 P CA 0.141 63.261 63.100 0.034 0.000 0.770 46 P CB 0.553 32.279 31.700 0.044 0.000 0.836 47 D N 0.813 121.208 120.400 -0.008 0.000 2.234 47 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 47 D C 0.903 177.175 176.300 -0.046 0.000 0.962 47 D CA 1.198 55.186 54.000 -0.020 0.000 0.855 47 D CB 0.501 41.283 40.800 -0.029 0.000 0.951 47 D HN 0.347 nan 8.370 nan 0.000 0.500 48 I N -0.292 120.231 120.570 -0.079 0.000 2.841 48 I HA 0.287 4.457 4.170 -0.000 0.000 0.298 48 I C -1.856 174.196 176.117 -0.109 0.000 1.304 48 I CA -0.769 60.468 61.300 -0.105 0.000 1.019 48 I CB 2.437 40.340 38.000 -0.161 0.000 1.282 48 I HN -0.335 nan 8.210 nan 0.000 0.432 49 I N 7.152 127.654 120.570 -0.113 0.000 2.465 49 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 49 I C -0.740 175.287 176.117 -0.150 0.000 1.014 49 I CA -0.592 60.633 61.300 -0.124 0.000 1.093 49 I CB 1.927 39.849 38.000 -0.129 0.000 1.267 49 I HN 0.359 nan 8.210 nan 0.000 0.431 50 I N 6.874 127.348 120.570 -0.160 0.000 2.312 50 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 50 I C -0.926 175.087 176.117 -0.173 0.000 1.008 50 I CA -0.582 60.610 61.300 -0.180 0.000 1.226 50 I CB 1.525 39.409 38.000 -0.194 0.000 1.371 50 I HN 0.310 nan 8.210 nan 0.000 0.468 51 L N 7.869 128.983 121.223 -0.182 0.000 2.404 51 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 51 L C -0.875 175.890 176.870 -0.176 0.000 0.980 51 L CA -0.338 54.402 54.840 -0.166 0.000 0.836 51 L CB 1.338 43.300 42.059 -0.161 0.000 1.238 51 L HN 0.555 nan 8.230 nan 0.000 0.408 52 D N 2.993 123.307 120.400 -0.143 0.000 2.277 52 D HA 0.173 4.813 4.640 -0.000 0.000 0.250 52 D C 0.766 177.002 176.300 -0.106 0.000 1.032 52 D CA -0.584 53.331 54.000 -0.141 0.000 0.947 52 D CB 1.317 42.061 40.800 -0.094 0.000 1.159 52 D HN 0.477 nan 8.370 nan 0.000 0.460 53 L N 0.207 121.367 121.223 -0.105 0.000 2.109 53 L HA 0.123 4.463 4.340 -0.000 0.000 0.207 53 L C 0.655 177.517 176.870 -0.014 0.000 1.086 53 L CA 1.118 55.925 54.840 -0.055 0.000 0.760 53 L CB -0.193 41.854 42.059 -0.019 0.000 0.910 53 L HN 0.464 nan 8.230 nan 0.000 0.437 54 M N 1.355 120.953 119.600 -0.003 0.000 2.061 54 M HA 0.378 4.857 4.480 -0.000 0.000 0.346 54 M C -1.127 175.180 176.300 0.010 0.000 1.112 54 M CA 0.050 55.359 55.300 0.015 0.000 1.021 54 M CB 0.879 33.496 32.600 0.029 0.000 1.530 54 M HN -0.017 nan 8.290 nan 0.000 0.437 55 L N 4.315 125.544 121.223 0.011 0.000 2.409 55 L HA 0.626 4.966 4.340 -0.000 0.000 0.262 55 L C -2.250 174.635 176.870 0.024 0.000 0.992 55 L CA -1.911 52.938 54.840 0.017 0.000 0.817 55 L CB 2.455 44.516 42.059 0.003 0.000 1.350 55 L HN 0.394 nan 8.230 nan 0.000 0.411 56 P HA 0.163 nan 4.420 nan 0.000 0.271 56 P C -0.097 177.220 177.300 0.029 0.000 1.244 56 P CA 0.022 63.142 63.100 0.033 0.000 0.793 56 P CB 0.555 32.281 31.700 0.042 0.000 0.984 57 E N -1.398 118.817 120.200 0.026 0.000 4.027 57 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 57 E C 0.487 177.098 176.600 0.018 0.000 1.213 57 E CA 1.861 58.275 56.400 0.023 0.000 2.285 57 E CB -1.587 28.130 29.700 0.028 0.000 1.825 57 E HN 0.624 nan 8.360 nan 0.000 0.363 58 I N 2.122 122.702 120.570 0.016 0.000 2.545 58 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 58 I C -0.727 175.392 176.117 0.003 0.000 1.040 58 I CA -0.800 60.506 61.300 0.009 0.000 1.068 58 I CB 1.770 39.774 38.000 0.007 0.000 1.251 58 I HN 0.206 nan 8.210 nan 0.000 0.424 59 D N 4.618 125.020 120.400 0.003 0.000 2.362 59 D HA 0.257 4.896 4.640 -0.000 0.000 0.242 59 D C 1.377 177.667 176.300 -0.016 0.000 1.132 59 D CA -0.009 53.991 54.000 0.001 0.000 0.907 59 D CB 1.337 42.145 40.800 0.012 0.000 1.195 59 D HN 0.717 nan 8.370 nan 0.000 0.429 60 G N 0.707 109.492 108.800 -0.024 0.000 2.547 60 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 60 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 60 G C 1.403 176.274 174.900 -0.049 0.000 1.140 60 G CA 1.015 46.086 45.100 -0.048 0.000 0.760 60 G HN 0.537 nan 8.290 nan 0.000 0.583 61 L N -0.297 120.910 121.223 -0.027 0.000 2.017 61 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 61 L C 2.788 179.638 176.870 -0.034 0.000 1.073 61 L CA 1.502 56.326 54.840 -0.027 0.000 0.745 61 L CB -0.407 41.648 42.059 -0.007 0.000 0.894 61 L HN 0.195 nan 8.230 nan 0.000 0.432 62 E N 0.128 120.313 120.200 -0.024 0.000 2.106 62 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 62 E C 2.119 178.693 176.600 -0.043 0.000 0.984 62 E CA 0.989 57.374 56.400 -0.024 0.000 0.806 62 E CB -0.157 29.537 29.700 -0.010 0.000 0.750 62 E HN 0.169 nan 8.360 nan 0.000 0.458 63 V N 0.818 120.699 119.914 -0.054 0.000 2.252 63 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 63 V C 2.360 178.377 176.094 -0.128 0.000 1.056 63 V CA 2.105 64.354 62.300 -0.085 0.000 1.022 63 V CB -1.053 30.716 31.823 -0.090 0.000 0.641 63 V HN 0.451 nan 8.190 nan 0.000 0.445 64 A N -0.524 122.225 122.820 -0.118 0.000 1.902 64 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 64 A C 2.350 179.866 177.584 -0.114 0.000 1.181 64 A CA 2.198 54.154 52.037 -0.136 0.000 0.623 64 A CB -0.499 18.436 19.000 -0.108 0.000 0.818 64 A HN 0.550 nan 8.150 nan 0.000 0.443 65 K N -0.652 119.701 120.400 -0.078 0.000 2.026 65 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 65 K C 2.266 178.833 176.600 -0.055 0.000 1.048 65 K CA 2.001 58.255 56.287 -0.056 0.000 0.929 65 K CB -0.383 32.096 32.500 -0.036 0.000 0.713 65 K HN 0.534 nan 8.250 nan 0.000 0.439 66 T N 0.156 114.677 114.554 -0.056 0.000 2.746 66 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 66 T C 1.960 176.627 174.700 -0.056 0.000 1.039 66 T CA 1.420 63.498 62.100 -0.037 0.000 1.142 66 T CB -0.289 68.571 68.868 -0.013 0.000 0.866 66 T HN 0.273 nan 8.240 nan 0.000 0.444 67 I N 0.576 121.048 120.570 -0.164 0.000 2.151 67 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 67 I C 3.071 179.105 176.117 -0.138 0.000 1.080 67 I CA 1.351 62.465 61.300 -0.310 0.000 1.339 67 I CB -0.317 37.303 38.000 -0.633 0.000 1.039 67 I HN 0.178 nan 8.210 nan 0.000 0.409 68 R N 0.956 121.392 120.500 -0.108 0.000 2.189 68 R HA -0.106 4.234 4.340 -0.000 0.000 0.223 68 R C 2.027 178.319 176.300 -0.014 0.000 1.092 68 R CA 0.784 56.851 56.100 -0.055 0.000 0.989 68 R CB -0.417 29.850 30.300 -0.055 0.000 0.876 68 R HN 0.464 nan 8.270 nan 0.000 0.457 69 K N -0.211 120.186 120.400 -0.004 0.000 2.103 69 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 69 K C 1.607 178.228 176.600 0.035 0.000 1.048 69 K CA 2.015 58.311 56.287 0.015 0.000 0.930 69 K CB 0.051 32.562 32.500 0.020 0.000 0.716 69 K HN 0.325 nan 8.250 nan 0.000 0.444 70 T N -4.124 110.469 114.554 0.066 0.000 3.004 70 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 70 T C 0.405 175.167 174.700 0.103 0.000 0.986 70 T CA -0.504 61.647 62.100 0.086 0.000 0.902 70 T CB 0.794 69.733 68.868 0.118 0.000 1.118 70 T HN -0.047 nan 8.240 nan 0.000 0.522 71 S N 0.990 116.755 115.700 0.109 0.000 2.540 71 S HA 0.523 4.993 4.470 -0.000 0.000 0.275 71 S C 0.247 174.875 174.600 0.047 0.000 1.123 71 S CA -0.222 58.053 58.200 0.126 0.000 0.907 71 S CB 1.790 65.172 63.200 0.304 0.000 1.081 71 S HN 0.358 nan 8.310 nan 0.000 0.476 72 S N 2.996 118.718 115.700 0.038 0.000 2.583 72 S HA 0.204 4.674 4.470 -0.000 0.000 0.239 72 S C 0.504 175.105 174.600 0.002 0.000 0.966 72 S CA -0.296 57.908 58.200 0.007 0.000 0.973 72 S CB 0.063 63.266 63.200 0.004 0.000 0.794 72 S HN 0.822 nan 8.310 nan 0.000 0.463 73 V N 4.243 124.171 119.914 0.024 0.000 2.681 73 V HA 0.156 4.276 4.120 -0.000 0.000 0.306 73 V C -2.184 173.888 176.094 -0.038 0.000 1.077 73 V CA -1.501 60.806 62.300 0.012 0.000 1.224 73 V CB 0.190 32.050 31.823 0.063 0.000 0.879 73 V HN 0.349 nan 8.190 nan 0.000 0.494 74 P HA 0.215 nan 4.420 nan 0.000 0.265 74 P C -0.672 176.576 177.300 -0.087 0.000 1.193 74 P CA 0.403 63.466 63.100 -0.061 0.000 0.765 74 P CB 0.421 32.087 31.700 -0.057 0.000 0.823 75 I N 3.324 123.837 120.570 -0.096 0.000 2.466 75 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 75 I C -0.075 175.975 176.117 -0.112 0.000 1.026 75 I CA -0.848 60.380 61.300 -0.118 0.000 1.078 75 I CB 2.150 40.073 38.000 -0.128 0.000 1.249 75 I HN 0.173 nan 8.210 nan 0.000 0.429 76 L N 7.154 128.295 121.223 -0.136 0.000 2.318 76 L HA 0.548 4.888 4.340 -0.000 0.000 0.277 76 L C -0.603 176.147 176.870 -0.199 0.000 1.008 76 L CA -0.365 54.387 54.840 -0.146 0.000 0.846 76 L CB 0.985 42.954 42.059 -0.152 0.000 1.220 76 L HN 0.646 nan 8.230 nan 0.000 0.423 77 M N 4.816 124.275 119.600 -0.234 0.000 2.242 77 M HA 0.335 4.815 4.480 -0.000 0.000 0.344 77 M C -0.986 175.003 176.300 -0.518 0.000 1.140 77 M CA -0.030 55.044 55.300 -0.376 0.000 1.160 77 M CB 1.213 33.548 32.600 -0.443 0.000 1.491 77 M HN 0.532 nan 8.290 nan 0.000 0.459 78 L N 1.930 122.871 121.223 -0.469 0.000 2.438 78 L HA 0.555 4.895 4.340 -0.000 0.000 0.270 78 L C -1.055 175.643 176.870 -0.286 0.000 0.972 78 L CA -0.166 54.454 54.840 -0.365 0.000 0.831 78 L CB 2.110 44.010 42.059 -0.264 0.000 1.273 78 L HN 0.772 nan 8.230 nan 0.000 0.405 79 S N 1.540 117.127 115.700 -0.188 0.000 2.543 79 S HA 0.520 4.990 4.470 -0.000 0.000 0.274 79 S C 0.410 175.057 174.600 0.077 0.000 1.149 79 S CA 0.285 58.457 58.200 -0.046 0.000 0.866 79 S CB 1.838 65.011 63.200 -0.046 0.000 1.111 79 S HN 0.735 nan 8.310 nan 0.000 0.457 80 A N 3.122 125.993 122.820 0.085 0.000 2.067 80 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 80 A C 0.765 178.418 177.584 0.114 0.000 1.158 80 A CA 0.905 53.001 52.037 0.098 0.000 0.661 80 A CB -0.385 18.660 19.000 0.075 0.000 0.801 80 A HN 0.690 nan 8.150 nan 0.000 0.452 81 K N 1.557 122.037 120.400 0.134 0.000 2.402 81 K HA 0.107 4.427 4.320 -0.000 0.000 0.285 81 K C -0.760 175.953 176.600 0.189 0.000 1.054 81 K CA 0.479 56.856 56.287 0.150 0.000 1.001 81 K CB 0.345 32.943 32.500 0.164 0.000 0.946 81 K HN 0.487 nan 8.250 nan 0.000 0.473 82 D N 0.595 121.063 120.400 0.113 0.000 2.650 82 D HA -0.029 4.611 4.640 -0.000 0.000 0.265 82 D C 0.067 176.371 176.300 0.008 0.000 1.339 82 D CA -0.463 53.578 54.000 0.068 0.000 0.816 82 D CB 0.086 40.932 40.800 0.077 0.000 1.091 82 D HN 0.255 nan 8.370 nan 0.000 0.483 83 S N -1.048 114.658 115.700 0.009 0.000 2.672 83 S HA 0.221 4.691 4.470 -0.000 0.000 0.276 83 S C 1.194 175.772 174.600 -0.037 0.000 1.207 83 S CA -0.625 57.583 58.200 0.014 0.000 1.002 83 S CB 2.540 65.784 63.200 0.073 0.000 0.998 83 S HN 0.134 nan 8.310 nan 0.000 0.542 84 E N 0.525 120.718 120.200 -0.011 0.000 2.058 84 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 84 E C 1.597 178.179 176.600 -0.031 0.000 0.997 84 E CA 1.436 57.814 56.400 -0.036 0.000 0.801 84 E CB -0.288 29.414 29.700 0.004 0.000 0.746 84 E HN 0.781 nan 8.360 nan 0.000 0.450 85 F N 2.152 122.059 119.950 -0.072 0.000 2.126 85 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 85 F C 1.817 177.571 175.800 -0.076 0.000 1.096 85 F CA 2.056 60.021 58.000 -0.058 0.000 1.255 85 F CB -0.199 38.782 39.000 -0.032 0.000 0.997 85 F HN 0.042 nan 8.300 nan 0.000 0.479 86 D N 0.554 120.909 120.400 -0.075 0.000 2.097 86 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 86 D C 2.164 178.237 176.300 -0.379 0.000 0.989 86 D CA 1.609 55.517 54.000 -0.154 0.000 0.827 86 D CB -0.340 40.468 40.800 0.015 0.000 0.966 86 D HN 0.393 nan 8.370 nan 0.000 0.456 87 K N 0.543 120.576 120.400 -0.613 0.000 2.057 87 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 87 K C 2.295 178.652 176.600 -0.404 0.000 1.050 87 K CA 0.591 56.358 56.287 -0.867 0.000 0.935 87 K CB -0.178 31.881 32.500 -0.736 0.000 0.715 87 K HN -0.018 nan 8.250 nan 0.000 0.439 88 V N 1.684 121.404 119.914 -0.324 0.000 2.332 88 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 88 V C 2.225 178.158 176.094 -0.268 0.000 1.055 88 V CA 1.519 63.672 62.300 -0.246 0.000 1.038 88 V CB -0.366 31.336 31.823 -0.201 0.000 0.651 88 V HN 0.261 nan 8.190 nan 0.000 0.450 89 I N 1.177 121.494 120.570 -0.422 0.000 2.286 89 I HA -0.016 4.154 4.170 -0.000 0.000 0.245 89 I C 2.318 178.329 176.117 -0.177 0.000 1.104 89 I CA 1.591 62.664 61.300 -0.378 0.000 1.397 89 I CB -1.099 36.492 38.000 -0.682 0.000 1.072 89 I HN 0.203 nan 8.210 nan 0.000 0.417 90 G N 0.861 109.605 108.800 -0.094 0.000 2.553 90 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 90 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 90 G C 1.692 176.601 174.900 0.015 0.000 1.195 90 G CA 1.443 46.574 45.100 0.051 0.000 0.779 90 G HN 0.465 nan 8.290 nan 0.000 0.577 91 L N 0.063 121.285 121.223 -0.002 0.000 2.046 91 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 91 L C 2.882 179.726 176.870 -0.043 0.000 1.077 91 L CA 1.342 56.171 54.840 -0.018 0.000 0.747 91 L CB -0.459 41.581 42.059 -0.032 0.000 0.896 91 L HN 0.278 nan 8.230 nan 0.000 0.432 92 E N 0.114 120.274 120.200 -0.067 0.000 2.077 92 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 92 E C 2.119 178.688 176.600 -0.052 0.000 0.989 92 E CA 0.939 57.302 56.400 -0.062 0.000 0.800 92 E CB -0.082 29.571 29.700 -0.079 0.000 0.746 92 E HN 0.434 nan 8.360 nan 0.000 0.452 93 L N -0.471 120.719 121.223 -0.056 0.000 2.610 93 L HA 0.008 4.348 4.340 -0.000 0.000 0.232 93 L C 1.319 178.160 176.870 -0.048 0.000 1.149 93 L CA 0.964 55.776 54.840 -0.047 0.000 0.872 93 L CB -0.035 41.996 42.059 -0.047 0.000 0.992 93 L HN 0.406 nan 8.230 nan 0.000 0.447 94 G N -0.932 107.841 108.800 -0.045 0.000 2.227 94 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.168 94 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.168 94 G C 0.469 175.338 174.900 -0.052 0.000 1.006 94 G CA -0.145 44.926 45.100 -0.049 0.000 0.684 94 G HN 0.417 nan 8.290 nan 0.000 0.489 95 A N 0.285 123.079 122.820 -0.044 0.000 2.561 95 A HA 0.472 4.792 4.320 -0.000 0.000 0.234 95 A C 0.958 178.525 177.584 -0.029 0.000 1.055 95 A CA 1.433 53.446 52.037 -0.040 0.000 0.756 95 A CB 0.130 19.125 19.000 -0.008 0.000 0.986 95 A HN 0.326 nan 8.150 nan 0.000 0.505 96 D N -0.455 119.922 120.400 -0.038 0.000 2.305 96 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 96 D C -0.033 176.259 176.300 -0.013 0.000 0.974 96 D CA 1.096 55.078 54.000 -0.029 0.000 0.871 96 D CB 0.367 41.144 40.800 -0.039 0.000 0.947 96 D HN 0.590 nan 8.370 nan 0.000 0.516 97 D N -1.746 118.650 120.400 -0.007 0.000 2.623 97 D HA 0.202 4.842 4.640 -0.000 0.000 0.241 97 D C -1.925 174.409 176.300 0.056 0.000 1.241 97 D CA -0.695 53.317 54.000 0.020 0.000 0.788 97 D CB 1.355 42.147 40.800 -0.013 0.000 1.413 97 D HN -0.186 nan 8.370 nan 0.000 0.429 98 Y N 1.242 121.507 120.300 -0.058 0.000 2.433 98 Y HA 0.573 5.123 4.550 -0.000 0.000 0.337 98 Y C -1.749 174.124 175.900 -0.045 0.000 1.026 98 Y CA -0.483 57.583 58.100 -0.057 0.000 1.037 98 Y CB 1.433 39.861 38.460 -0.053 0.000 1.245 98 Y HN 0.168 nan 8.280 nan 0.000 0.443 99 V N 4.708 124.654 119.914 0.054 0.000 2.760 99 V HA 0.523 4.643 4.120 -0.000 0.000 0.309 99 V C -0.503 175.634 176.094 0.072 0.000 1.077 99 V CA -0.685 61.655 62.300 0.067 0.000 0.910 99 V CB 2.303 34.085 31.823 -0.069 0.000 1.008 99 V HN 0.849 nan 8.190 nan 0.000 0.424 100 T N 1.273 115.927 114.554 0.168 0.000 2.907 100 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 100 T C -0.486 174.338 174.700 0.206 0.000 1.004 100 T CA -0.887 61.324 62.100 0.184 0.000 1.063 100 T CB 1.383 70.362 68.868 0.186 0.000 0.992 100 T HN 0.527 nan 8.240 nan 0.000 0.483 101 K N 2.908 123.426 120.400 0.196 0.000 2.183 101 K HA 0.432 4.752 4.320 -0.000 0.000 0.274 101 K C -2.284 174.388 176.600 0.120 0.000 1.009 101 K CA -1.763 54.660 56.287 0.226 0.000 0.888 101 K CB 0.991 33.609 32.500 0.197 0.000 1.078 101 K HN 0.554 nan 8.250 nan 0.000 0.459 102 P HA 0.225 nan 4.420 nan 0.000 0.281 102 P C -1.003 176.331 177.300 0.057 0.000 1.249 102 P CA -0.416 62.677 63.100 -0.011 0.000 0.810 102 P CB 0.464 32.103 31.700 -0.101 0.000 1.008 103 F N -1.368 118.596 119.950 0.024 0.000 2.594 103 F HA 0.697 5.224 4.527 -0.000 0.000 0.335 103 F C 0.219 176.035 175.800 0.027 0.000 1.058 103 F CA -1.490 56.525 58.000 0.025 0.000 0.981 103 F CB 0.728 39.740 39.000 0.019 0.000 1.289 103 F HN 0.259 nan 8.300 nan 0.000 0.490 104 S N 0.182 116.043 115.700 0.268 0.000 2.499 104 S HA 0.289 4.759 4.470 -0.000 0.000 0.279 104 S C 0.288 175.089 174.600 0.336 0.000 1.219 104 S CA -0.519 57.787 58.200 0.176 0.000 1.062 104 S CB 0.185 63.458 63.200 0.122 0.000 0.978 104 S HN 0.791 nan 8.310 nan 0.000 0.489 105 N N 3.529 122.384 118.700 0.259 0.000 2.120 105 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 105 N C 2.054 177.673 175.510 0.182 0.000 1.024 105 N CA 1.007 54.233 53.050 0.292 0.000 0.852 105 N CB -0.077 38.534 38.487 0.207 0.000 1.003 105 N HN 0.569 nan 8.380 nan 0.000 0.424 106 R N 0.984 121.560 120.500 0.126 0.000 2.066 106 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 106 R C 2.126 178.472 176.300 0.077 0.000 1.131 106 R CA 1.070 57.221 56.100 0.085 0.000 0.955 106 R CB -0.112 30.226 30.300 0.062 0.000 0.851 106 R HN 0.357 nan 8.270 nan 0.000 0.432 107 E N 0.884 121.137 120.200 0.088 0.000 2.058 107 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 107 E C 2.073 178.703 176.600 0.049 0.000 0.997 107 E CA 0.911 57.352 56.400 0.069 0.000 0.801 107 E CB -0.058 29.690 29.700 0.081 0.000 0.746 107 E HN 0.265 nan 8.360 nan 0.000 0.450 108 L N 0.695 121.953 121.223 0.058 0.000 1.997 108 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 108 L C 2.626 179.486 176.870 -0.018 0.000 1.074 108 L CA 1.918 56.736 54.840 -0.037 0.000 0.763 108 L CB -0.360 41.636 42.059 -0.104 0.000 0.890 108 L HN 0.346 nan 8.230 nan 0.000 0.434 109 Q N -1.002 118.819 119.800 0.035 0.000 2.135 109 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 109 Q C 2.169 178.201 176.000 0.053 0.000 0.981 109 Q CA 1.776 57.615 55.803 0.061 0.000 0.856 109 Q CB -0.197 28.583 28.738 0.072 0.000 0.902 109 Q HN 0.657 nan 8.270 nan 0.000 0.425 110 A N 0.742 123.584 122.820 0.037 0.000 1.968 110 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 110 A C 1.923 179.517 177.584 0.016 0.000 1.169 110 A CA 0.866 52.921 52.037 0.031 0.000 0.638 110 A CB -0.191 18.826 19.000 0.028 0.000 0.812 110 A HN 0.175 nan 8.150 nan 0.000 0.446 111 R N -0.676 119.824 120.500 0.001 0.000 2.092 111 R HA -0.044 4.295 4.340 -0.000 0.000 0.231 111 R C 2.012 178.292 176.300 -0.034 0.000 1.119 111 R CA 1.280 57.370 56.100 -0.018 0.000 0.970 111 R CB -0.470 29.811 30.300 -0.031 0.000 0.864 111 R HN 0.367 nan 8.270 nan 0.000 0.440 112 V N 1.486 121.373 119.914 -0.045 0.000 2.287 112 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 112 V C 2.318 178.395 176.094 -0.030 0.000 1.053 112 V CA 1.802 64.056 62.300 -0.076 0.000 1.027 112 V CB -0.426 31.326 31.823 -0.118 0.000 0.646 112 V HN 0.298 nan 8.190 nan 0.000 0.447 113 K N -0.253 120.170 120.400 0.037 0.000 2.020 113 K HA -0.228 4.091 4.320 -0.000 0.000 0.212 113 K C 2.259 178.875 176.600 0.026 0.000 1.050 113 K CA 1.729 58.054 56.287 0.063 0.000 0.929 113 K CB -0.439 32.103 32.500 0.071 0.000 0.714 113 K HN 0.461 nan 8.250 nan 0.000 0.443 114 A N 1.076 123.902 122.820 0.011 0.000 1.908 114 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 114 A C 2.109 179.689 177.584 -0.007 0.000 1.181 114 A CA 1.376 53.414 52.037 0.003 0.000 0.627 114 A CB -0.653 18.347 19.000 -0.000 0.000 0.818 114 A HN 0.292 nan 8.150 nan 0.000 0.445 115 L N -0.912 120.299 121.223 -0.020 0.000 2.046 115 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 115 L C 2.581 179.435 176.870 -0.027 0.000 1.077 115 L CA 1.169 55.990 54.840 -0.031 0.000 0.747 115 L CB -0.462 41.564 42.059 -0.054 0.000 0.896 115 L HN 0.394 nan 8.230 nan 0.000 0.432 116 L N -0.773 120.435 121.223 -0.025 0.000 2.093 116 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 116 L C 2.722 179.595 176.870 0.004 0.000 1.085 116 L CA 0.964 55.796 54.840 -0.013 0.000 0.755 116 L CB -0.411 41.650 42.059 0.004 0.000 0.904 116 L HN 0.209 nan 8.230 nan 0.000 0.435 117 R N 0.081 120.587 120.500 0.009 0.000 2.152 117 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 117 R C 2.070 178.373 176.300 0.004 0.000 1.117 117 R CA 1.026 57.132 56.100 0.011 0.000 0.981 117 R CB 0.067 30.375 30.300 0.012 0.000 0.870 117 R HN 0.046 nan 8.270 nan 0.000 0.451 118 R N 0.075 120.574 120.500 -0.001 0.000 2.362 118 R HA 0.127 4.467 4.340 -0.000 0.000 0.227 118 R C -0.523 175.773 176.300 -0.006 0.000 0.905 118 R CA 0.206 56.304 56.100 -0.004 0.000 1.067 118 R CB 0.335 30.631 30.300 -0.007 0.000 1.078 118 R HN 0.226 nan 8.270 nan 0.000 0.516 119 S N 0.000 115.697 115.700 -0.005 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 119 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517