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 1q7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGKLAIPS YSSYGcYcGW GGKGTPKDAT DRccFVHDcc DATA SEQUENCE YGNLPDcNPK SDRYKYKRVN GAIVcEKGTS cENRIcEcDK AAAIcFRQNL DATA SEQUENCE NTYSKKYMLY PDFLcKGELK c 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.648 174.600 0.079 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 2 L N 1.024 122.310 121.223 0.106 0.000 2.079 2 L HA 0.025 4.362 4.340 -0.006 0.000 0.210 2 L C 2.389 179.347 176.870 0.146 0.000 1.081 2 L CA 1.548 56.495 54.840 0.178 0.000 0.752 2 L CB -0.877 41.253 42.059 0.117 0.000 0.896 2 L HN 0.766 nan 8.230 nan 0.000 0.433 3 L N -0.823 120.442 121.223 0.069 0.000 2.083 3 L HA -0.217 4.119 4.340 -0.006 0.000 0.209 3 L C 2.386 179.291 176.870 0.060 0.000 1.083 3 L CA 1.646 56.514 54.840 0.045 0.000 0.752 3 L CB -0.640 41.426 42.059 0.012 0.000 0.899 3 L HN 0.468 nan 8.230 nan 0.000 0.433 4 E N -1.012 119.219 120.200 0.051 0.000 2.112 4 E HA -0.198 4.148 4.350 -0.006 0.000 0.190 4 E C 2.024 178.763 176.600 0.232 0.000 0.979 4 E CA 0.564 57.022 56.400 0.097 0.000 0.814 4 E CB -0.203 29.434 29.700 -0.105 0.000 0.762 4 E HN 0.225 nan 8.360 nan 0.000 0.460 5 F N 2.150 122.149 119.950 0.081 0.000 2.161 5 F HA -0.054 4.469 4.527 -0.006 0.000 0.300 5 F C 2.125 177.961 175.800 0.061 0.000 1.089 5 F CA 1.642 59.707 58.000 0.107 0.000 1.282 5 F CB -0.794 38.297 39.000 0.153 0.000 1.010 5 F HN -0.032 nan 8.300 nan 0.000 0.485 6 G N -0.179 108.629 108.800 0.014 0.000 2.418 6 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.217 6 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.217 6 G C 1.784 176.646 174.900 -0.063 0.000 1.158 6 G CA 0.913 45.951 45.100 -0.103 0.000 0.771 6 G HN 0.421 nan 8.290 nan 0.000 0.545 7 K N -0.394 120.024 120.400 0.030 0.000 2.103 7 K HA 0.119 4.436 4.320 -0.006 0.000 0.204 7 K C 2.418 179.069 176.600 0.085 0.000 1.052 7 K CA 0.934 57.260 56.287 0.066 0.000 0.945 7 K CB -0.236 32.334 32.500 0.116 0.000 0.722 7 K HN 0.310 nan 8.250 nan 0.000 0.443 8 M N 0.665 120.323 119.600 0.097 0.000 2.117 8 M HA -0.153 4.324 4.480 -0.006 0.000 0.262 8 M C 1.785 178.059 176.300 -0.043 0.000 1.065 8 M CA 1.576 56.898 55.300 0.037 0.000 1.114 8 M CB -0.043 32.539 32.600 -0.031 0.000 1.361 8 M HN 0.200 nan 8.290 nan 0.000 0.408 9 I N 0.011 120.487 120.570 -0.157 0.000 2.226 9 I HA -0.295 3.871 4.170 -0.006 0.000 0.245 9 I C 2.294 178.346 176.117 -0.107 0.000 1.100 9 I CA 0.764 61.939 61.300 -0.208 0.000 1.374 9 I CB -0.469 37.276 38.000 -0.424 0.000 1.057 9 I HN 0.361 nan 8.210 nan 0.000 0.413 10 L N 1.083 122.262 121.223 -0.073 0.000 2.017 10 L HA -0.204 4.132 4.340 -0.006 0.000 0.208 10 L C 2.351 179.214 176.870 -0.012 0.000 1.073 10 L CA 1.907 56.726 54.840 -0.035 0.000 0.745 10 L CB -0.684 41.362 42.059 -0.021 0.000 0.894 10 L HN 0.203 nan 8.230 nan 0.000 0.432 11 E N -0.809 119.399 120.200 0.013 0.000 2.110 11 E HA -0.269 4.077 4.350 -0.006 0.000 0.193 11 E C 2.021 178.633 176.600 0.020 0.000 0.988 11 E CA 1.310 57.730 56.400 0.033 0.000 0.804 11 E CB -0.045 29.703 29.700 0.080 0.000 0.745 11 E HN 0.523 nan 8.360 nan 0.000 0.458 12 E N 0.041 120.246 120.200 0.008 0.000 2.051 12 E HA -0.101 4.245 4.350 -0.006 0.000 0.189 12 E C 2.055 178.656 176.600 0.001 0.000 0.979 12 E CA 1.810 58.213 56.400 0.005 0.000 0.803 12 E CB 0.131 29.829 29.700 -0.003 0.000 0.761 12 E HN 0.301 nan 8.360 nan 0.000 0.451 13 T N -4.613 109.934 114.554 -0.011 0.000 2.990 13 T HA 0.309 4.655 4.350 -0.006 0.000 0.250 13 T C 1.547 176.228 174.700 -0.032 0.000 1.041 13 T CA 0.531 62.623 62.100 -0.013 0.000 1.010 13 T CB 0.573 69.440 68.868 -0.002 0.000 1.003 13 T HN 0.291 nan 8.240 nan 0.000 0.499 14 G N 1.501 110.283 108.800 -0.031 0.000 2.179 14 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.260 14 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.260 14 G C -0.080 174.784 174.900 -0.059 0.000 0.977 14 G CA 0.250 45.327 45.100 -0.038 0.000 0.641 14 G HN 0.680 nan 8.290 nan 0.000 0.533 15 K N -0.070 120.291 120.400 -0.066 0.000 2.164 15 K HA 0.637 4.953 4.320 -0.006 0.000 0.258 15 K C 0.419 176.984 176.600 -0.058 0.000 0.951 15 K CA -0.865 55.363 56.287 -0.098 0.000 0.844 15 K CB 1.577 33.977 32.500 -0.167 0.000 1.099 15 K HN 0.126 nan 8.250 nan 0.000 0.435 16 L N 2.887 124.069 121.223 -0.068 0.000 2.361 16 L HA 0.047 4.383 4.340 -0.006 0.000 0.278 16 L C 1.499 178.352 176.870 -0.029 0.000 1.113 16 L CA -0.108 54.706 54.840 -0.044 0.000 0.849 16 L CB 0.971 43.007 42.059 -0.038 0.000 1.155 16 L HN 0.908 nan 8.230 nan 0.000 0.452 17 A N 5.605 128.414 122.820 -0.019 0.000 1.948 17 A HA -0.106 4.210 4.320 -0.006 0.000 0.220 17 A C 1.107 178.706 177.584 0.025 0.000 1.177 17 A CA 1.251 53.294 52.037 0.009 0.000 0.636 17 A CB -0.255 18.674 19.000 -0.118 0.000 0.815 17 A HN 0.562 nan 8.150 nan 0.000 0.449 18 I N -0.232 120.340 120.570 0.003 0.000 2.412 18 I HA 0.361 4.527 4.170 -0.006 0.000 0.279 18 I C -2.250 173.872 176.117 0.007 0.000 1.063 18 I CA -0.611 60.698 61.300 0.016 0.000 1.193 18 I CB 0.675 38.686 38.000 0.019 0.000 1.370 18 I HN 0.202 nan 8.210 nan 0.000 0.479 19 P HA -0.096 nan 4.420 nan 0.000 0.535 19 P C 1.159 178.455 177.300 -0.007 0.000 0.445 19 P CA 0.350 63.455 63.100 0.008 0.000 2.509 19 P CB -0.126 31.574 31.700 0.001 0.000 1.141 20 S N -1.074 114.570 115.700 -0.095 0.000 2.426 20 S HA -0.253 4.214 4.470 -0.006 0.000 0.253 20 S C 1.223 175.575 174.600 -0.414 0.000 1.104 20 S CA 2.525 60.554 58.200 -0.284 0.000 1.158 20 S CB -0.829 62.009 63.200 -0.603 0.000 1.043 20 S HN 0.337 nan 8.310 nan 0.000 0.443 21 Y N -0.043 120.217 120.300 -0.067 0.000 2.660 21 Y HA 0.302 4.848 4.550 -0.008 0.000 0.254 21 Y C 1.855 177.771 175.900 0.027 0.000 1.176 21 Y CA -0.010 58.027 58.100 -0.105 0.000 1.195 21 Y CB 0.224 38.436 38.460 -0.413 0.000 1.190 21 Y HN 0.304 nan 8.280 nan 0.000 0.535 22 S N -1.394 114.403 115.700 0.162 0.000 2.517 22 S HA 0.062 4.529 4.470 -0.006 0.000 0.214 22 S C 0.966 175.671 174.600 0.175 0.000 0.991 22 S CA 0.397 58.690 58.200 0.155 0.000 0.906 22 S CB -0.061 63.201 63.200 0.102 0.000 0.789 22 S HN 0.193 nan 8.310 nan 0.000 0.513 23 S N -0.237 115.578 115.700 0.192 0.000 2.828 23 S HA 0.350 4.816 4.470 -0.006 0.000 0.240 23 S C -0.878 173.850 174.600 0.212 0.000 0.912 23 S CA -0.715 57.599 58.200 0.190 0.000 1.100 23 S CB -0.655 62.632 63.200 0.144 0.000 1.271 23 S HN 0.397 nan 8.310 nan 0.000 0.476 24 Y N 2.373 122.734 120.300 0.101 0.000 2.328 24 Y HA 0.591 5.138 4.550 -0.005 0.000 0.337 24 Y C 1.030 176.954 175.900 0.041 0.000 1.008 24 Y CA 1.043 59.174 58.100 0.051 0.000 1.129 24 Y CB 0.822 39.276 38.460 -0.010 0.000 1.185 24 Y HN 0.760 nan 8.280 nan 0.000 0.476 25 G N 3.106 111.720 108.800 -0.310 0.000 2.582 25 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.288 25 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.288 25 G C 0.762 175.632 174.900 -0.049 0.000 1.247 25 G CA 0.197 45.074 45.100 -0.372 0.000 0.972 25 G HN 0.851 nan 8.290 nan 0.000 0.557 26 c N -1.580 116.995 118.600 -0.043 0.000 2.674 26 c HA 0.431 4.997 4.570 -0.006 0.000 0.276 26 c C 1.941 175.870 174.090 -0.269 0.000 1.300 26 c CA 1.244 57.513 56.329 -0.100 0.000 1.732 26 c CB -0.868 41.540 42.510 -0.169 0.000 2.076 26 c HN 0.497 nan 8.230 nan 0.000 0.548 27 Y N -1.111 119.308 120.300 0.199 0.000 2.453 27 Y HA 0.273 4.819 4.550 -0.007 0.000 0.247 27 Y C 1.161 177.239 175.900 0.296 0.000 1.124 27 Y CA -0.362 57.899 58.100 0.269 0.000 1.243 27 Y CB -0.062 38.585 38.460 0.311 0.000 1.213 27 Y HN 0.118 nan 8.280 nan 0.000 0.523 28 c N 1.828 120.672 118.600 0.406 0.000 2.349 28 c HA 0.669 5.235 4.570 -0.006 0.000 0.348 28 c C 1.292 175.575 174.090 0.321 0.000 1.223 28 c CA 0.442 57.007 56.329 0.393 0.000 1.746 28 c CB -0.651 42.119 42.510 0.433 0.000 2.360 28 c HN 0.904 nan 8.230 nan 0.000 0.533 29 G N 3.364 112.339 108.800 0.291 0.000 2.893 29 G HA2 -0.169 3.788 3.960 -0.006 0.000 0.222 29 G HA3 -0.169 3.788 3.960 -0.006 0.000 0.222 29 G C -0.707 174.346 174.900 0.255 0.000 1.345 29 G CA -0.359 44.874 45.100 0.222 0.000 1.129 29 G HN 0.636 nan 8.290 nan 0.000 0.560 30 W N 2.008 123.396 121.300 0.147 0.000 2.520 30 W HA 0.566 5.225 4.660 -0.003 0.000 0.323 30 W C 0.389 176.955 176.519 0.079 0.000 1.062 30 W CA -0.038 57.378 57.345 0.120 0.000 1.215 30 W CB 2.012 31.529 29.460 0.095 0.000 1.340 30 W HN 1.127 nan 8.180 nan 0.000 0.516 31 G N 0.693 109.787 108.800 0.489 0.000 2.616 31 G HA2 0.475 4.432 3.960 -0.006 0.000 0.294 31 G HA3 0.475 4.432 3.960 -0.006 0.000 0.294 31 G C -0.575 174.373 174.900 0.081 0.000 1.489 31 G CA -0.053 45.109 45.100 0.103 0.000 0.836 31 G HN 0.762 nan 8.290 nan 0.000 0.527 32 G N -0.408 108.344 108.800 -0.080 0.000 4.802 32 G HA2 0.456 4.413 3.960 -0.006 0.000 0.238 32 G HA3 0.456 4.413 3.960 -0.006 0.000 0.238 32 G C -0.086 174.859 174.900 0.074 0.000 0.974 32 G CA -0.149 45.000 45.100 0.082 0.000 0.798 32 G HN 0.603 nan 8.290 nan 0.000 0.301 33 K N -0.564 119.779 120.400 -0.095 0.000 2.548 33 K HA 0.686 5.002 4.320 -0.006 0.000 0.282 33 K C 0.249 176.833 176.600 -0.027 0.000 1.006 33 K CA -0.241 56.052 56.287 0.009 0.000 0.892 33 K CB 2.653 35.146 32.500 -0.011 0.000 1.499 33 K HN 0.967 nan 8.250 nan 0.000 0.433 34 G N 0.265 109.112 108.800 0.077 0.000 2.760 34 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.246 34 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.246 34 G C -0.939 174.055 174.900 0.157 0.000 1.359 34 G CA -0.750 44.395 45.100 0.075 0.000 0.861 34 G HN 0.449 nan 8.290 nan 0.000 0.541 35 T N 3.056 117.652 114.554 0.070 0.000 2.767 35 T HA 0.595 4.941 4.350 -0.006 0.000 0.284 35 T C -2.217 172.488 174.700 0.009 0.000 0.973 35 T CA -0.585 61.511 62.100 -0.007 0.000 0.996 35 T CB 1.707 70.543 68.868 -0.053 0.000 0.927 35 T HN 0.530 nan 8.240 nan 0.000 0.456 36 P HA 0.036 nan 4.420 nan 0.000 0.261 36 P C 0.900 178.118 177.300 -0.137 0.000 1.173 36 P CA -0.101 62.990 63.100 -0.013 0.000 0.760 36 P CB 0.593 32.219 31.700 -0.123 0.000 0.783 37 K N 1.937 122.172 120.400 -0.275 0.000 2.097 37 K HA -0.072 4.244 4.320 -0.006 0.000 0.205 37 K C 0.690 177.034 176.600 -0.426 0.000 1.050 37 K CA 1.615 57.588 56.287 -0.522 0.000 0.938 37 K CB -0.254 31.508 32.500 -1.229 0.000 0.718 37 K HN 0.675 nan 8.250 nan 0.000 0.442 38 D N -3.111 117.111 120.400 -0.296 0.000 2.838 38 D HA 0.238 4.875 4.640 -0.006 0.000 0.334 38 D C 0.576 176.866 176.300 -0.018 0.000 1.315 38 D CA -0.075 53.853 54.000 -0.120 0.000 0.917 38 D CB 0.153 40.911 40.800 -0.070 0.000 1.435 38 D HN -0.149 nan 8.370 nan 0.000 0.517 39 A N -0.202 122.637 122.820 0.032 0.000 1.883 39 A HA -0.132 4.185 4.320 -0.006 0.000 0.217 39 A C 1.985 179.629 177.584 0.100 0.000 1.186 39 A CA 2.828 54.898 52.037 0.055 0.000 0.624 39 A CB -1.481 17.558 19.000 0.064 0.000 0.822 39 A HN 0.623 nan 8.150 nan 0.000 0.444 40 T N -0.355 114.283 114.554 0.139 0.000 2.746 40 T HA -0.151 4.196 4.350 -0.006 0.000 0.267 40 T C 1.725 176.574 174.700 0.249 0.000 1.039 40 T CA 1.669 63.895 62.100 0.209 0.000 1.142 40 T CB -0.413 68.482 68.868 0.044 0.000 0.866 40 T HN 0.562 nan 8.240 nan 0.000 0.444 41 D N 0.719 121.250 120.400 0.218 0.000 2.178 41 D HA -0.041 4.595 4.640 -0.006 0.000 0.201 41 D C 2.337 178.766 176.300 0.215 0.000 0.980 41 D CA 0.869 55.024 54.000 0.259 0.000 0.842 41 D CB -0.051 40.824 40.800 0.124 0.000 0.948 41 D HN 0.263 nan 8.370 nan 0.000 0.472 42 R N -0.571 119.999 120.500 0.116 0.000 2.115 42 R HA -0.044 4.293 4.340 -0.006 0.000 0.230 42 R C 2.525 178.890 176.300 0.109 0.000 1.111 42 R CA 0.953 57.102 56.100 0.082 0.000 0.976 42 R CB -0.447 29.864 30.300 0.018 0.000 0.870 42 R HN 0.300 nan 8.270 nan 0.000 0.445 43 c N -0.243 118.410 118.600 0.089 0.000 2.429 43 c HA -0.133 4.433 4.570 -0.006 0.000 0.277 43 c C 2.878 176.965 174.090 -0.005 0.000 1.262 43 c CA 0.261 56.566 56.329 -0.040 0.000 1.733 43 c CB -0.805 41.591 42.510 -0.188 0.000 2.010 43 c HN 0.605 nan 8.230 nan 0.000 0.483 44 c N -0.160 118.557 118.600 0.195 0.000 2.440 44 c HA -0.075 4.491 4.570 -0.006 0.000 0.278 44 c C 2.410 176.627 174.090 0.212 0.000 1.295 44 c CA 0.647 57.140 56.329 0.273 0.000 1.738 44 c CB -1.620 41.151 42.510 0.435 0.000 1.987 44 c HN 0.669 nan 8.230 nan 0.000 0.492 45 F N 1.908 121.854 119.950 -0.008 0.000 2.075 45 F HA -0.153 4.370 4.527 -0.006 0.000 0.297 45 F C 2.230 177.924 175.800 -0.176 0.000 1.113 45 F CA 1.852 59.683 58.000 -0.282 0.000 1.218 45 F CB -0.605 38.059 39.000 -0.560 0.000 0.984 45 F HN 0.033 nan 8.300 nan 0.000 0.472 46 V N 0.402 120.232 119.914 -0.140 0.000 2.407 46 V HA -0.327 3.789 4.120 -0.006 0.000 0.248 46 V C 2.573 178.510 176.094 -0.262 0.000 1.055 46 V CA 2.269 64.433 62.300 -0.227 0.000 1.049 46 V CB -1.113 30.660 31.823 -0.084 0.000 0.662 46 V HN 0.543 nan 8.190 nan 0.000 0.455 47 H N 0.123 119.009 119.070 -0.307 0.000 2.353 47 H HA -0.166 4.387 4.556 -0.006 0.000 0.300 47 H C 2.079 177.114 175.328 -0.489 0.000 1.090 47 H CA 1.826 57.620 56.048 -0.422 0.000 1.327 47 H CB 0.140 29.669 29.762 -0.390 0.000 1.383 47 H HN 0.415 nan 8.280 nan 0.000 0.508 48 D N 0.097 120.296 120.400 -0.335 0.000 2.117 48 D HA -0.129 4.507 4.640 -0.006 0.000 0.197 48 D C 2.472 178.595 176.300 -0.295 0.000 0.987 48 D CA 0.973 54.815 54.000 -0.264 0.000 0.829 48 D CB -0.641 40.136 40.800 -0.039 0.000 0.961 48 D HN 0.375 nan 8.370 nan 0.000 0.460 49 c N 0.297 118.641 118.600 -0.427 0.000 2.425 49 c HA -0.111 4.456 4.570 -0.006 0.000 0.277 49 c C 3.026 176.974 174.090 -0.236 0.000 1.280 49 c CA -0.059 56.054 56.329 -0.361 0.000 1.744 49 c CB -0.973 41.250 42.510 -0.479 0.000 1.989 49 c HN 0.480 nan 8.230 nan 0.000 0.491 50 c N -0.180 118.251 118.600 -0.283 0.000 2.429 50 c HA -0.114 4.452 4.570 -0.006 0.000 0.277 50 c C 2.641 176.679 174.090 -0.087 0.000 1.262 50 c CA 0.947 57.149 56.329 -0.212 0.000 1.733 50 c CB -1.420 40.915 42.510 -0.291 0.000 2.010 50 c HN 0.652 nan 8.230 nan 0.000 0.483 51 Y N 1.069 121.184 120.300 -0.309 0.000 2.293 51 Y HA 0.064 4.610 4.550 -0.007 0.000 0.291 51 Y C 2.684 178.496 175.900 -0.148 0.000 1.137 51 Y CA 1.188 59.142 58.100 -0.244 0.000 1.202 51 Y CB -1.520 36.779 38.460 -0.267 0.000 0.990 51 Y HN 0.429 nan 8.280 nan 0.000 0.537 52 G N -0.123 108.692 108.800 0.025 0.000 2.498 52 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.219 52 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.219 52 G C 1.426 176.314 174.900 -0.020 0.000 1.119 52 G CA 0.630 45.729 45.100 -0.002 0.000 0.766 52 G HN 0.315 nan 8.290 nan 0.000 0.552 53 N N 0.206 118.886 118.700 -0.034 0.000 2.461 53 N HA 0.069 4.805 4.740 -0.006 0.000 0.188 53 N C 0.465 175.956 175.510 -0.032 0.000 1.134 53 N CA 0.317 53.346 53.050 -0.037 0.000 0.878 53 N CB 0.344 38.802 38.487 -0.049 0.000 0.972 53 N HN 0.289 nan 8.380 nan 0.000 0.456 54 L N 0.840 122.045 121.223 -0.030 0.000 2.679 54 L HA 0.331 4.668 4.340 -0.006 0.000 0.238 54 L C -1.686 175.158 176.870 -0.043 0.000 1.330 54 L CA -1.258 53.556 54.840 -0.044 0.000 0.935 54 L CB 1.501 43.520 42.059 -0.067 0.000 1.243 54 L HN -0.263 nan 8.230 nan 0.000 0.484 55 P HA -0.151 nan 4.420 nan 0.000 0.216 55 P C 0.515 177.801 177.300 -0.023 0.000 1.150 55 P CA 1.268 64.358 63.100 -0.018 0.000 0.843 55 P CB 0.251 31.945 31.700 -0.010 0.000 0.787 56 D N -2.116 118.267 120.400 -0.028 0.000 2.358 56 D HA 0.087 4.724 4.640 -0.006 0.000 0.224 56 D C 0.086 176.363 176.300 -0.038 0.000 1.123 56 D CA 0.100 54.084 54.000 -0.027 0.000 0.833 56 D CB -0.411 40.377 40.800 -0.020 0.000 0.946 56 D HN 0.139 nan 8.370 nan 0.000 0.505 57 c N 0.081 118.646 118.600 -0.059 0.000 2.505 57 c HA 0.474 5.040 4.570 -0.006 0.000 0.358 57 c C 0.408 174.437 174.090 -0.102 0.000 1.226 57 c CA -0.908 55.374 56.329 -0.079 0.000 1.900 57 c CB 1.376 43.824 42.510 -0.103 0.000 2.306 57 c HN 0.193 nan 8.230 nan 0.000 0.512 58 N N 0.937 119.569 118.700 -0.113 0.000 2.762 58 N HA 0.185 4.921 4.740 -0.006 0.000 0.252 58 N C -2.365 173.044 175.510 -0.168 0.000 1.269 58 N CA -0.688 52.290 53.050 -0.120 0.000 0.799 58 N CB 1.428 39.877 38.487 -0.064 0.000 1.173 58 N HN 0.399 nan 8.380 nan 0.000 0.516 59 P HA -0.166 nan 4.420 nan 0.000 0.216 59 P C 1.385 178.565 177.300 -0.200 0.000 1.150 59 P CA 1.280 64.114 63.100 -0.444 0.000 0.843 59 P CB 0.537 31.478 31.700 -1.264 0.000 0.787 60 K N -0.438 119.878 120.400 -0.140 0.000 2.025 60 K HA -0.062 4.254 4.320 -0.006 0.000 0.207 60 K C 2.132 178.718 176.600 -0.024 0.000 1.049 60 K CA 2.128 58.389 56.287 -0.044 0.000 0.933 60 K CB -0.678 31.799 32.500 -0.038 0.000 0.714 60 K HN 0.290 nan 8.250 nan 0.000 0.438 61 S N 0.094 115.773 115.700 -0.035 0.000 2.492 61 S HA -0.007 4.459 4.470 -0.006 0.000 0.218 61 S C 0.586 175.170 174.600 -0.026 0.000 1.016 61 S CA -0.237 57.949 58.200 -0.024 0.000 0.916 61 S CB 0.079 63.268 63.200 -0.018 0.000 0.791 61 S HN 0.059 nan 8.310 nan 0.000 0.513 62 D N 2.978 123.362 120.400 -0.027 0.000 2.339 62 D HA 0.175 4.811 4.640 -0.006 0.000 0.256 62 D C -0.257 176.041 176.300 -0.003 0.000 1.214 62 D CA -0.026 53.969 54.000 -0.008 0.000 0.877 62 D CB 0.545 41.343 40.800 -0.003 0.000 1.111 62 D HN 0.249 nan 8.370 nan 0.000 0.478 63 R N 3.615 124.100 120.500 -0.025 0.000 2.349 63 R HA 0.313 4.649 4.340 -0.006 0.000 0.299 63 R C -0.285 176.006 176.300 -0.016 0.000 1.027 63 R CA -0.618 55.423 56.100 -0.098 0.000 0.958 63 R CB 0.766 31.013 30.300 -0.089 0.000 1.047 63 R HN 0.460 nan 8.270 nan 0.000 0.468 64 Y N -0.857 119.480 120.300 0.062 0.000 2.659 64 Y HA 0.611 5.160 4.550 -0.002 0.000 0.333 64 Y C -0.514 175.447 175.900 0.102 0.000 1.064 64 Y CA -1.521 56.620 58.100 0.069 0.000 1.141 64 Y CB 1.020 39.523 38.460 0.071 0.000 1.316 64 Y HN 0.088 nan 8.280 nan 0.000 0.509 65 K N 1.401 122.020 120.400 0.366 0.000 2.270 65 K HA 0.392 4.709 4.320 -0.006 0.000 0.255 65 K C -1.696 175.125 176.600 0.369 0.000 0.936 65 K CA -0.661 55.771 56.287 0.242 0.000 0.809 65 K CB 2.097 34.660 32.500 0.105 0.000 1.131 65 K HN 0.953 nan 8.250 nan 0.000 0.427 66 Y N -0.798 119.614 120.300 0.187 0.000 2.571 66 Y HA 0.604 5.152 4.550 -0.003 0.000 0.341 66 Y C -1.056 174.899 175.900 0.092 0.000 1.076 66 Y CA -1.237 56.952 58.100 0.148 0.000 1.029 66 Y CB 1.503 40.088 38.460 0.208 0.000 1.308 66 Y HN 0.532 nan 8.280 nan 0.000 0.461 67 K N 1.611 122.106 120.400 0.159 0.000 2.444 67 K HA 0.721 5.037 4.320 -0.006 0.000 0.252 67 K C -1.195 175.503 176.600 0.163 0.000 0.993 67 K CA -1.319 54.990 56.287 0.037 0.000 0.847 67 K CB 2.073 34.583 32.500 0.017 0.000 1.340 67 K HN 0.588 nan 8.250 nan 0.000 0.446 68 R N 1.322 121.881 120.500 0.099 0.000 2.255 68 R HA 0.306 4.643 4.340 -0.006 0.000 0.326 68 R C -0.852 175.486 176.300 0.064 0.000 0.986 68 R CA -0.891 55.276 56.100 0.113 0.000 0.847 68 R CB 1.367 31.727 30.300 0.100 0.000 1.111 68 R HN 0.445 nan 8.270 nan 0.000 0.452 69 V N 4.361 124.310 119.914 0.059 0.000 2.240 69 V HA 0.076 4.192 4.120 -0.006 0.000 0.265 69 V C 0.222 176.335 176.094 0.032 0.000 1.073 69 V CA -0.612 61.711 62.300 0.038 0.000 0.857 69 V CB -0.128 31.715 31.823 0.034 0.000 1.114 69 V HN 0.811 nan 8.190 nan 0.000 0.469 70 N N 4.003 122.720 118.700 0.028 0.000 2.738 70 N HA -0.211 4.525 4.740 -0.006 0.000 0.249 70 N C 1.129 176.654 175.510 0.026 0.000 1.047 70 N CA 1.682 54.746 53.050 0.023 0.000 0.707 70 N CB -0.966 37.531 38.487 0.017 0.000 0.937 70 N HN 1.150 nan 8.380 nan 0.000 0.545 71 G N -2.353 106.469 108.800 0.036 0.000 2.358 71 G HA2 -0.145 3.811 3.960 -0.006 0.000 0.224 71 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.224 71 G C 0.352 175.278 174.900 0.042 0.000 1.073 71 G CA 0.335 45.458 45.100 0.038 0.000 0.635 71 G HN 1.241 nan 8.290 nan 0.000 0.509 72 A N 0.848 123.690 122.820 0.037 0.000 2.440 72 A HA 0.637 4.953 4.320 -0.006 0.000 0.251 72 A C 0.490 178.109 177.584 0.058 0.000 1.089 72 A CA 0.136 52.193 52.037 0.034 0.000 0.779 72 A CB 0.102 19.117 19.000 0.024 0.000 1.022 72 A HN 0.798 nan 8.150 nan 0.000 0.492 73 I N 2.522 123.119 120.570 0.046 0.000 2.371 73 I HA 0.275 4.441 4.170 -0.006 0.000 0.290 73 I C -0.627 175.528 176.117 0.063 0.000 1.028 73 I CA -0.224 61.118 61.300 0.071 0.000 1.345 73 I CB 1.312 39.298 38.000 -0.023 0.000 1.407 73 I HN 0.260 nan 8.210 nan 0.000 0.501 74 V N 6.130 126.117 119.914 0.123 0.000 2.409 74 V HA 0.213 4.330 4.120 -0.006 0.000 0.290 74 V C -0.170 175.998 176.094 0.123 0.000 1.017 74 V CA -0.692 61.660 62.300 0.087 0.000 0.841 74 V CB 1.466 33.332 31.823 0.072 0.000 1.003 74 V HN 0.814 nan 8.190 nan 0.000 0.426 75 c N 4.636 123.273 118.600 0.062 0.000 2.576 75 c HA 0.323 4.889 4.570 -0.006 0.000 0.401 75 c C 0.898 175.028 174.090 0.066 0.000 1.314 75 c CA -0.479 55.887 56.329 0.062 0.000 1.855 75 c CB -0.783 41.697 42.510 -0.051 0.000 2.537 75 c HN 0.825 nan 8.230 nan 0.000 0.578 76 E N 1.260 121.522 120.200 0.104 0.000 2.283 76 E HA 0.196 4.543 4.350 -0.006 0.000 0.271 76 E C -0.172 176.463 176.600 0.057 0.000 1.031 76 E CA -0.612 55.832 56.400 0.074 0.000 0.868 76 E CB 0.833 30.581 29.700 0.079 0.000 1.094 76 E HN 0.522 nan 8.360 nan 0.000 0.401 77 K N 1.033 121.456 120.400 0.038 0.000 2.447 77 K HA 0.137 4.453 4.320 -0.006 0.000 0.281 77 K C -0.219 176.403 176.600 0.037 0.000 1.031 77 K CA 0.251 56.554 56.287 0.028 0.000 1.019 77 K CB 0.235 32.746 32.500 0.018 0.000 0.918 77 K HN 0.636 nan 8.250 nan 0.000 0.476 78 G N 1.808 110.628 108.800 0.034 0.000 3.003 78 G HA2 0.242 4.199 3.960 -0.006 0.000 0.243 78 G HA3 0.242 4.199 3.960 -0.006 0.000 0.243 78 G C -0.623 174.292 174.900 0.025 0.000 1.176 78 G CA -0.374 44.751 45.100 0.041 0.000 0.812 78 G HN 0.666 nan 8.290 nan 0.000 0.584 79 T N -1.750 112.819 114.554 0.026 0.000 2.766 79 T HA 0.341 4.687 4.350 -0.006 0.000 0.295 79 T C 1.655 176.357 174.700 0.003 0.000 1.024 79 T CA 0.904 63.011 62.100 0.012 0.000 1.018 79 T CB 1.276 70.150 68.868 0.011 0.000 1.002 79 T HN 0.677 nan 8.240 nan 0.000 0.532 80 S N -0.636 115.060 115.700 -0.006 0.000 2.359 80 S HA -0.153 4.313 4.470 -0.006 0.000 0.224 80 S C 2.167 176.753 174.600 -0.023 0.000 1.035 80 S CA 1.439 59.630 58.200 -0.015 0.000 1.018 80 S CB -1.040 62.150 63.200 -0.017 0.000 0.876 80 S HN 0.791 nan 8.310 nan 0.000 0.448 81 c N 1.256 119.844 118.600 -0.020 0.000 2.432 81 c HA -0.014 4.552 4.570 -0.006 0.000 0.277 81 c C 2.593 176.669 174.090 -0.023 0.000 1.249 81 c CA 0.978 57.288 56.329 -0.031 0.000 1.725 81 c CB -1.476 41.016 42.510 -0.031 0.000 2.028 81 c HN 0.692 nan 8.230 nan 0.000 0.477 82 E N 0.805 121.012 120.200 0.012 0.000 2.085 82 E HA -0.185 4.162 4.350 -0.006 0.000 0.194 82 E C 1.858 178.447 176.600 -0.018 0.000 0.994 82 E CA 1.217 57.654 56.400 0.062 0.000 0.801 82 E CB -0.171 29.593 29.700 0.108 0.000 0.743 82 E HN 0.604 nan 8.360 nan 0.000 0.453 83 N N 0.692 119.372 118.700 -0.034 0.000 2.084 83 N HA -0.128 4.609 4.740 -0.006 0.000 0.190 83 N C 1.734 177.173 175.510 -0.119 0.000 1.030 83 N CA 1.088 54.094 53.050 -0.073 0.000 0.849 83 N CB -0.208 38.254 38.487 -0.042 0.000 1.012 83 N HN 0.102 nan 8.380 nan 0.000 0.423 84 R N 0.424 120.869 120.500 -0.092 0.000 2.092 84 R HA 0.142 4.478 4.340 -0.006 0.000 0.231 84 R C 2.266 178.496 176.300 -0.116 0.000 1.119 84 R CA 0.604 56.648 56.100 -0.094 0.000 0.970 84 R CB -0.224 30.035 30.300 -0.068 0.000 0.864 84 R HN 0.228 nan 8.270 nan 0.000 0.440 85 I N -0.216 120.278 120.570 -0.126 0.000 2.252 85 I HA -0.344 3.822 4.170 -0.006 0.000 0.245 85 I C 2.600 178.554 176.117 -0.271 0.000 1.102 85 I CA 0.925 62.158 61.300 -0.112 0.000 1.385 85 I CB -0.334 37.634 38.000 -0.052 0.000 1.064 85 I HN 0.324 nan 8.210 nan 0.000 0.414 86 c N 1.216 119.450 118.600 -0.609 0.000 2.413 86 c HA -0.159 4.407 4.570 -0.006 0.000 0.276 86 c C 2.825 176.646 174.090 -0.448 0.000 1.248 86 c CA 1.167 56.894 56.329 -1.005 0.000 1.742 86 c CB -0.938 40.969 42.510 -1.005 0.000 2.017 86 c HN 0.440 nan 8.230 nan 0.000 0.481 87 E N -0.183 119.851 120.200 -0.277 0.000 2.110 87 E HA -0.154 4.192 4.350 -0.006 0.000 0.193 87 E C 2.274 178.782 176.600 -0.153 0.000 0.988 87 E CA 1.446 57.739 56.400 -0.178 0.000 0.804 87 E CB -0.695 28.927 29.700 -0.129 0.000 0.745 87 E HN 0.761 nan 8.360 nan 0.000 0.458 88 c N 1.211 119.727 118.600 -0.140 0.000 2.446 88 c HA -0.108 4.458 4.570 -0.006 0.000 0.277 88 c C 2.245 176.272 174.090 -0.105 0.000 1.275 88 c CA 0.571 56.823 56.329 -0.130 0.000 1.727 88 c CB -0.689 41.747 42.510 -0.123 0.000 2.010 88 c HN 0.382 nan 8.230 nan 0.000 0.486 89 D N 0.587 120.906 120.400 -0.135 0.000 2.117 89 D HA -0.117 4.519 4.640 -0.006 0.000 0.198 89 D C 2.152 178.414 176.300 -0.064 0.000 0.982 89 D CA 0.991 54.874 54.000 -0.194 0.000 0.828 89 D CB -0.488 40.249 40.800 -0.105 0.000 0.967 89 D HN 0.520 nan 8.370 nan 0.000 0.464 90 K N 0.810 121.135 120.400 -0.126 0.000 2.032 90 K HA -0.153 4.163 4.320 -0.006 0.000 0.209 90 K C 1.985 178.516 176.600 -0.114 0.000 1.048 90 K CA 1.485 57.697 56.287 -0.124 0.000 0.927 90 K CB -0.085 32.328 32.500 -0.145 0.000 0.712 90 K HN 0.036 nan 8.250 nan 0.000 0.441 91 A N 1.003 123.748 122.820 -0.126 0.000 1.902 91 A HA -0.101 4.216 4.320 -0.006 0.000 0.217 91 A C 2.349 179.807 177.584 -0.210 0.000 1.181 91 A CA 1.914 53.867 52.037 -0.140 0.000 0.623 91 A CB -0.832 18.091 19.000 -0.128 0.000 0.818 91 A HN 0.524 nan 8.150 nan 0.000 0.443 92 A N -0.158 122.510 122.820 -0.254 0.000 1.902 92 A HA 0.170 4.487 4.320 -0.006 0.000 0.217 92 A C 2.517 179.693 177.584 -0.679 0.000 1.181 92 A CA 2.086 53.798 52.037 -0.542 0.000 0.623 92 A CB -1.042 17.606 19.000 -0.587 0.000 0.818 92 A HN 1.062 nan 8.150 nan 0.000 0.443 93 A N -0.056 122.617 122.820 -0.245 0.000 1.908 93 A HA -0.111 4.206 4.320 -0.006 0.000 0.218 93 A C 2.138 179.657 177.584 -0.108 0.000 1.181 93 A CA 1.606 53.578 52.037 -0.109 0.000 0.627 93 A CB -0.615 18.368 19.000 -0.027 0.000 0.818 93 A HN 0.499 nan 8.150 nan 0.000 0.445 94 I N -1.071 119.425 120.570 -0.124 0.000 2.226 94 I HA -0.286 3.880 4.170 -0.006 0.000 0.245 94 I C 2.691 178.753 176.117 -0.091 0.000 1.100 94 I CA 1.206 62.457 61.300 -0.083 0.000 1.374 94 I CB -0.385 37.568 38.000 -0.078 0.000 1.057 94 I HN 0.555 nan 8.210 nan 0.000 0.413 95 c N 0.842 119.332 118.600 -0.183 0.000 2.413 95 c HA -0.218 4.348 4.570 -0.006 0.000 0.276 95 c C 2.797 176.848 174.090 -0.066 0.000 1.248 95 c CA 0.742 56.970 56.329 -0.169 0.000 1.742 95 c CB -1.086 41.256 42.510 -0.281 0.000 2.017 95 c HN 0.420 nan 8.230 nan 0.000 0.481 96 F N 1.321 121.206 119.950 -0.109 0.000 2.134 96 F HA -0.024 4.499 4.527 -0.007 0.000 0.299 96 F C 2.523 178.296 175.800 -0.046 0.000 1.097 96 F CA 1.852 59.777 58.000 -0.124 0.000 1.264 96 F CB -1.254 37.527 39.000 -0.364 0.000 1.001 96 F HN 0.172 nan 8.300 nan 0.000 0.479 97 R N 0.755 121.334 120.500 0.132 0.000 2.081 97 R HA -0.185 4.151 4.340 -0.006 0.000 0.235 97 R C 2.120 178.458 176.300 0.062 0.000 1.131 97 R CA 1.689 57.833 56.100 0.073 0.000 0.960 97 R CB -0.821 29.498 30.300 0.032 0.000 0.856 97 R HN 0.390 nan 8.270 nan 0.000 0.436 98 Q N -0.549 119.279 119.800 0.048 0.000 2.291 98 Q HA -0.020 4.316 4.340 -0.006 0.000 0.205 98 Q C 0.254 176.291 176.000 0.061 0.000 0.970 98 Q CA 1.209 57.035 55.803 0.039 0.000 0.876 98 Q CB 0.215 28.963 28.738 0.016 0.000 0.935 98 Q HN 0.369 nan 8.270 nan 0.000 0.455 99 N N -0.282 118.477 118.700 0.097 0.000 2.234 99 N HA 0.095 4.831 4.740 -0.006 0.000 0.227 99 N C 0.800 176.403 175.510 0.155 0.000 1.151 99 N CA -0.002 53.121 53.050 0.121 0.000 0.865 99 N CB 0.573 39.141 38.487 0.136 0.000 1.066 99 N HN 0.267 nan 8.380 nan 0.000 0.515 100 L N 1.109 122.412 121.223 0.134 0.000 2.131 100 L HA -0.178 4.158 4.340 -0.006 0.000 0.210 100 L C 1.955 178.902 176.870 0.127 0.000 1.092 100 L CA 1.256 56.172 54.840 0.126 0.000 0.759 100 L CB -0.311 41.785 42.059 0.061 0.000 0.903 100 L HN 0.378 nan 8.230 nan 0.000 0.435 101 N N -1.439 117.322 118.700 0.102 0.000 2.453 101 N HA -0.160 4.577 4.740 -0.006 0.000 0.183 101 N C 1.182 176.761 175.510 0.114 0.000 1.041 101 N CA 1.324 54.428 53.050 0.091 0.000 0.900 101 N CB -0.187 38.339 38.487 0.065 0.000 0.961 101 N HN 0.312 nan 8.380 nan 0.000 0.443 102 T N -4.442 110.199 114.554 0.145 0.000 3.044 102 T HA 0.046 4.392 4.350 -0.006 0.000 0.260 102 T C 0.073 174.900 174.700 0.212 0.000 1.019 102 T CA -0.739 61.453 62.100 0.152 0.000 0.921 102 T CB -0.585 68.358 68.868 0.124 0.000 1.053 102 T HN 0.252 nan 8.240 nan 0.000 0.533 103 Y N 2.913 123.277 120.300 0.107 0.000 2.717 103 Y HA 0.417 4.965 4.550 -0.004 0.000 0.330 103 Y C 0.228 176.237 175.900 0.182 0.000 1.217 103 Y CA -0.123 58.051 58.100 0.125 0.000 1.506 103 Y CB 0.432 38.890 38.460 -0.003 0.000 1.268 103 Y HN 0.231 nan 8.280 nan 0.000 0.561 104 S N 5.406 121.110 115.700 0.006 0.000 2.557 104 S HA 0.336 4.803 4.470 -0.006 0.000 0.291 104 S C 0.330 174.883 174.600 -0.079 0.000 1.116 104 S CA -0.915 57.305 58.200 0.033 0.000 0.992 104 S CB 1.188 64.383 63.200 -0.007 0.000 1.028 104 S HN 0.852 nan 8.310 nan 0.000 0.484 105 K N 2.686 123.097 120.400 0.018 0.000 2.362 105 K HA -0.074 4.242 4.320 -0.006 0.000 0.200 105 K C 1.738 178.270 176.600 -0.113 0.000 1.046 105 K CA 1.003 57.302 56.287 0.019 0.000 0.952 105 K CB -0.060 32.476 32.500 0.060 0.000 0.753 105 K HN 0.711 nan 8.250 nan 0.000 0.466 106 K N -0.372 119.883 120.400 -0.242 0.000 2.504 106 K HA -0.110 4.207 4.320 -0.006 0.000 0.195 106 K C 0.697 177.043 176.600 -0.424 0.000 1.036 106 K CA 1.097 57.186 56.287 -0.331 0.000 0.984 106 K CB 0.008 32.251 32.500 -0.429 0.000 0.788 106 K HN 0.068 nan 8.250 nan 0.000 0.488 107 Y N 1.088 121.173 120.300 -0.358 0.000 2.458 107 Y HA 0.329 4.875 4.550 -0.007 0.000 0.256 107 Y C 0.597 176.161 175.900 -0.560 0.000 1.159 107 Y CA -0.562 57.155 58.100 -0.638 0.000 1.261 107 Y CB 0.071 37.753 38.460 -1.297 0.000 1.119 107 Y HN -0.047 nan 8.280 nan 0.000 0.524 108 M N 0.460 119.949 119.600 -0.186 0.000 2.238 108 M HA 0.106 4.582 4.480 -0.006 0.000 0.347 108 M C 0.569 176.897 176.300 0.047 0.000 1.173 108 M CA 0.233 55.522 55.300 -0.018 0.000 1.147 108 M CB 0.496 33.129 32.600 0.055 0.000 1.547 108 M HN 0.141 nan 8.290 nan 0.000 0.455 109 L N 1.448 122.722 121.223 0.085 0.000 3.737 109 L HA -0.276 4.060 4.340 -0.006 0.000 0.418 109 L C -0.482 176.455 176.870 0.110 0.000 1.216 109 L CA 0.006 54.901 54.840 0.091 0.000 0.915 109 L CB -2.134 39.961 42.059 0.060 0.000 1.834 109 L HN 0.631 nan 8.230 nan 0.000 0.943 110 Y N 2.244 122.535 120.300 -0.015 0.000 2.620 110 Y HA 0.219 4.765 4.550 -0.006 0.000 0.330 110 Y C -1.262 174.647 175.900 0.015 0.000 1.186 110 Y CA -1.627 56.464 58.100 -0.015 0.000 1.467 110 Y CB 0.512 38.949 38.460 -0.039 0.000 1.262 110 Y HN -0.019 nan 8.280 nan 0.000 0.550 111 P HA -0.033 nan 4.420 nan 0.000 0.268 111 P C 0.511 177.720 177.300 -0.152 0.000 1.204 111 P CA 0.023 63.032 63.100 -0.152 0.000 0.768 111 P CB 0.709 32.413 31.700 0.007 0.000 0.842 112 D N 2.239 122.664 120.400 0.042 0.000 2.144 112 D HA -0.172 4.464 4.640 -0.006 0.000 0.199 112 D C 1.427 177.750 176.300 0.038 0.000 0.984 112 D CA 1.248 55.274 54.000 0.044 0.000 0.834 112 D CB -0.011 40.827 40.800 0.063 0.000 0.955 112 D HN 0.422 nan 8.370 nan 0.000 0.465 113 F N 0.690 120.591 119.950 -0.082 0.000 2.408 113 F HA 0.021 4.544 4.527 -0.006 0.000 0.300 113 F C 1.804 177.570 175.800 -0.057 0.000 1.090 113 F CA 0.492 58.454 58.000 -0.063 0.000 1.427 113 F CB -0.909 38.052 39.000 -0.065 0.000 1.070 113 F HN -0.086 nan 8.300 nan 0.000 0.549 114 L N -0.072 120.605 121.223 -0.911 0.000 2.591 114 L HA 0.075 4.411 4.340 -0.006 0.000 0.228 114 L C 0.168 176.938 176.870 -0.168 0.000 1.133 114 L CA -0.217 54.190 54.840 -0.721 0.000 0.880 114 L CB -0.477 41.034 42.059 -0.912 0.000 1.033 114 L HN 0.156 nan 8.230 nan 0.000 0.450 115 c N 1.822 120.370 118.600 -0.087 0.000 2.146 115 c HA 0.314 4.880 4.570 -0.006 0.000 0.338 115 c C 0.560 174.642 174.090 -0.014 0.000 1.074 115 c CA -0.838 55.492 56.329 0.002 0.000 1.527 115 c CB -0.685 41.823 42.510 -0.003 0.000 1.915 115 c HN 0.102 nan 8.230 nan 0.000 0.453 116 K N 2.388 122.783 120.400 -0.008 0.000 2.413 116 K HA 0.742 5.058 4.320 -0.006 0.000 0.257 116 K C -0.146 176.461 176.600 0.013 0.000 0.946 116 K CA 0.229 56.518 56.287 0.003 0.000 0.823 116 K CB 1.594 34.092 32.500 -0.002 0.000 1.109 116 K HN 0.918 nan 8.250 nan 0.000 0.427 117 G N 2.734 111.549 108.800 0.024 0.000 2.337 117 G HA2 0.145 4.101 3.960 -0.006 0.000 0.298 117 G HA3 0.145 4.101 3.960 -0.006 0.000 0.298 117 G C -1.988 172.938 174.900 0.044 0.000 1.335 117 G CA -0.801 44.314 45.100 0.026 0.000 0.875 117 G HN 0.524 nan 8.290 nan 0.000 0.579 118 E N -0.497 119.722 120.200 0.032 0.000 2.265 118 E HA 0.667 5.013 4.350 -0.006 0.000 0.262 118 E C -1.326 175.285 176.600 0.018 0.000 0.889 118 E CA -0.938 55.489 56.400 0.044 0.000 0.789 118 E CB 2.657 32.377 29.700 0.034 0.000 1.221 118 E HN 0.529 nan 8.360 nan 0.000 0.414 119 L N 3.199 124.445 121.223 0.038 0.000 2.504 119 L HA 0.442 4.778 4.340 -0.006 0.000 0.265 119 L C -1.022 175.936 176.870 0.146 0.000 0.975 119 L CA -0.762 54.055 54.840 -0.038 0.000 0.864 119 L CB 1.639 43.486 42.059 -0.353 0.000 1.212 119 L HN 0.573 nan 8.230 nan 0.000 0.416 120 K N 2.821 123.303 120.400 0.136 0.000 2.185 120 K HA 0.374 4.691 4.320 -0.006 0.000 0.271 120 K C -0.117 176.626 176.600 0.239 0.000 1.013 120 K CA -0.530 55.861 56.287 0.173 0.000 0.943 120 K CB 1.139 33.692 32.500 0.089 0.000 0.998 120 K HN 0.636 nan 8.250 nan 0.000 0.468 121 c N 0.000 118.697 118.600 0.162 0.000 2.653 121 c HA 0.000 4.566 4.570 -0.006 0.000 0.325 121 c CA 0.000 56.359 56.329 0.051 0.000 1.963 121 c CB 0.000 42.447 42.510 -0.106 0.000 2.134 121 c HN 0.000 nan 8.230 nan 0.000 0.568