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 1ies_1_E DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALEGVCHF DATA SEQUENCE FRELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTLDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKHD 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 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 2 S N 0.498 116.200 115.700 0.002 0.000 2.521 2 S HA 0.439 4.909 4.470 -0.000 0.000 0.295 2 S C 0.872 175.465 174.600 -0.012 0.000 1.098 2 S CA -0.164 58.033 58.200 -0.006 0.000 0.999 2 S CB 1.595 64.788 63.200 -0.011 0.000 1.034 2 S HN 0.985 nan 8.310 nan 0.000 0.483 3 Q N 1.879 121.671 119.800 -0.014 0.000 2.366 3 Q HA -0.239 4.101 4.340 -0.000 0.000 0.214 3 Q C 1.467 177.452 176.000 -0.024 0.000 0.994 3 Q CA 2.262 58.055 55.803 -0.016 0.000 0.909 3 Q CB -1.112 27.616 28.738 -0.016 0.000 0.918 3 Q HN 0.970 nan 8.270 nan 0.000 0.436 4 I N -2.531 118.019 120.570 -0.033 0.000 3.645 4 I HA 0.183 4.353 4.170 -0.000 0.000 0.300 4 I C 1.128 177.211 176.117 -0.057 0.000 1.260 4 I CA -0.591 60.679 61.300 -0.050 0.000 1.365 4 I CB 0.064 38.024 38.000 -0.066 0.000 1.077 4 I HN -0.072 nan 8.210 nan 0.000 0.439 5 R N 2.909 123.385 120.500 -0.040 0.000 2.522 5 R HA 0.188 4.528 4.340 -0.000 0.000 0.284 5 R C -0.486 175.808 176.300 -0.010 0.000 1.032 5 R CA 0.413 56.498 56.100 -0.025 0.000 1.049 5 R CB 0.358 30.669 30.300 0.019 0.000 0.956 5 R HN 0.498 nan 8.270 nan 0.000 0.422 6 Q N 3.807 123.602 119.800 -0.007 0.000 2.429 6 Q HA 0.032 4.372 4.340 -0.000 0.000 0.247 6 Q C -1.222 174.791 176.000 0.020 0.000 0.915 6 Q CA -0.489 55.313 55.803 -0.001 0.000 0.971 6 Q CB 1.025 29.746 28.738 -0.028 0.000 1.468 6 Q HN 0.825 nan 8.270 nan 0.000 0.439 7 N N 2.186 120.911 118.700 0.042 0.000 2.735 7 N HA -0.249 4.491 4.740 -0.000 0.000 0.248 7 N C -2.215 173.373 175.510 0.130 0.000 1.083 7 N CA 0.971 54.055 53.050 0.057 0.000 0.703 7 N CB -0.930 37.578 38.487 0.035 0.000 1.005 7 N HN 0.552 nan 8.380 nan 0.000 0.550 8 Y N 0.637 120.913 120.300 -0.040 0.000 2.328 8 Y HA 0.522 5.072 4.550 0.000 0.000 0.333 8 Y C 0.084 175.962 175.900 -0.038 0.000 0.958 8 Y CA -0.902 57.172 58.100 -0.044 0.000 1.167 8 Y CB 0.736 39.162 38.460 -0.057 0.000 1.151 8 Y HN 0.215 nan 8.280 nan 0.000 0.470 9 S N 1.370 116.896 115.700 -0.291 0.000 2.646 9 S HA 0.220 4.690 4.470 -0.000 0.000 0.276 9 S C 1.158 175.560 174.600 -0.330 0.000 1.222 9 S CA -0.019 58.042 58.200 -0.233 0.000 1.014 9 S CB 1.321 64.422 63.200 -0.166 0.000 0.991 9 S HN 0.745 nan 8.310 nan 0.000 0.533 10 T N -0.590 113.849 114.554 -0.191 0.000 2.788 10 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 10 T C 1.182 175.777 174.700 -0.176 0.000 1.044 10 T CA 1.469 63.469 62.100 -0.166 0.000 1.139 10 T CB -0.685 68.127 68.868 -0.094 0.000 0.867 10 T HN 0.645 nan 8.240 nan 0.000 0.454 11 E N 1.139 121.246 120.200 -0.155 0.000 2.051 11 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 11 E C 2.400 178.901 176.600 -0.166 0.000 0.991 11 E CA 0.863 57.186 56.400 -0.128 0.000 0.799 11 E CB -0.817 28.826 29.700 -0.095 0.000 0.748 11 E HN 0.383 nan 8.360 nan 0.000 0.449 12 V N 0.961 120.725 119.914 -0.250 0.000 2.379 12 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 12 V C 2.365 178.259 176.094 -0.333 0.000 1.044 12 V CA 1.922 64.055 62.300 -0.279 0.000 1.036 12 V CB -0.439 31.179 31.823 -0.340 0.000 0.664 12 V HN 0.314 nan 8.190 nan 0.000 0.453 13 E N 0.598 120.486 120.200 -0.521 0.000 2.070 13 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 13 E C 2.180 178.695 176.600 -0.141 0.000 1.004 13 E CA 1.714 57.921 56.400 -0.321 0.000 0.805 13 E CB -0.244 29.292 29.700 -0.274 0.000 0.744 13 E HN 0.560 nan 8.360 nan 0.000 0.451 14 A N 0.856 123.594 122.820 -0.136 0.000 1.969 14 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 14 A C 2.333 179.874 177.584 -0.071 0.000 1.169 14 A CA 1.625 53.610 52.037 -0.088 0.000 0.635 14 A CB -0.582 18.372 19.000 -0.076 0.000 0.810 14 A HN 0.429 nan 8.150 nan 0.000 0.445 15 A N -0.638 122.136 122.820 -0.077 0.000 1.929 15 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 15 A C 2.193 179.755 177.584 -0.037 0.000 1.176 15 A CA 1.509 53.517 52.037 -0.048 0.000 0.628 15 A CB -0.809 18.162 19.000 -0.048 0.000 0.816 15 A HN 0.322 nan 8.150 nan 0.000 0.444 16 V N 1.112 121.000 119.914 -0.043 0.000 2.287 16 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 16 V C 2.336 178.405 176.094 -0.042 0.000 1.053 16 V CA 2.187 64.468 62.300 -0.032 0.000 1.027 16 V CB -0.921 30.903 31.823 0.001 0.000 0.646 16 V HN 0.551 nan 8.190 nan 0.000 0.447 17 N N 0.083 118.746 118.700 -0.061 0.000 2.149 17 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 17 N C 1.995 177.472 175.510 -0.057 0.000 1.019 17 N CA 1.413 54.405 53.050 -0.096 0.000 0.857 17 N CB -0.300 38.118 38.487 -0.114 0.000 0.997 17 N HN 0.463 nan 8.380 nan 0.000 0.426 18 R N -0.182 120.303 120.500 -0.025 0.000 2.153 18 R HA 0.062 4.402 4.340 -0.000 0.000 0.218 18 R C 1.884 178.211 176.300 0.045 0.000 1.072 18 R CA 0.222 56.327 56.100 0.007 0.000 0.990 18 R CB -0.143 30.160 30.300 0.006 0.000 0.889 18 R HN 0.082 nan 8.270 nan 0.000 0.452 19 L N 0.211 121.463 121.223 0.047 0.000 2.109 19 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 19 L C 1.843 178.827 176.870 0.190 0.000 1.086 19 L CA 1.376 56.287 54.840 0.119 0.000 0.760 19 L CB -0.163 41.934 42.059 0.062 0.000 0.910 19 L HN -0.088 nan 8.230 nan 0.000 0.437 20 V N 0.359 120.330 119.914 0.094 0.000 2.287 20 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 20 V C 2.542 178.746 176.094 0.182 0.000 1.053 20 V CA 2.115 64.488 62.300 0.121 0.000 1.027 20 V CB -0.890 30.946 31.823 0.023 0.000 0.646 20 V HN 0.637 nan 8.190 nan 0.000 0.447 21 N N 0.040 118.817 118.700 0.129 0.000 2.084 21 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 21 N C 1.829 177.426 175.510 0.146 0.000 1.030 21 N CA 1.553 54.686 53.050 0.138 0.000 0.849 21 N CB -0.143 38.401 38.487 0.095 0.000 1.012 21 N HN 0.316 nan 8.380 nan 0.000 0.423 22 L N 0.497 121.802 121.223 0.137 0.000 2.042 22 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 22 L C 2.124 179.049 176.870 0.092 0.000 1.076 22 L CA 1.459 56.358 54.840 0.098 0.000 0.749 22 L CB -0.994 41.110 42.059 0.075 0.000 0.893 22 L HN 0.235 nan 8.230 nan 0.000 0.432 23 Y N -1.840 118.520 120.300 0.100 0.000 2.200 23 Y HA -0.233 4.317 4.550 0.000 0.000 0.290 23 Y C 2.286 178.266 175.900 0.133 0.000 1.137 23 Y CA 1.010 59.188 58.100 0.130 0.000 1.163 23 Y CB -0.238 38.317 38.460 0.157 0.000 0.988 23 Y HN 0.041 nan 8.280 nan 0.000 0.518 24 L N 0.028 121.417 121.223 0.276 0.000 2.046 24 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 24 L C 2.485 179.457 176.870 0.170 0.000 1.077 24 L CA 1.680 56.641 54.840 0.203 0.000 0.747 24 L CB -0.946 41.226 42.059 0.187 0.000 0.896 24 L HN 0.132 nan 8.230 nan 0.000 0.432 25 R N -0.958 119.634 120.500 0.153 0.000 2.115 25 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 25 R C 2.141 178.498 176.300 0.096 0.000 1.111 25 R CA 1.115 57.312 56.100 0.162 0.000 0.976 25 R CB -0.079 30.294 30.300 0.122 0.000 0.870 25 R HN 0.360 nan 8.270 nan 0.000 0.445 26 A N -0.193 122.637 122.820 0.018 0.000 1.898 26 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 26 A C 2.130 179.718 177.584 0.007 0.000 1.181 26 A CA 1.729 53.707 52.037 -0.098 0.000 0.620 26 A CB -0.715 18.211 19.000 -0.124 0.000 0.819 26 A HN 0.413 nan 8.150 nan 0.000 0.442 27 S N -1.772 114.025 115.700 0.160 0.000 2.359 27 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 27 S C 1.942 176.695 174.600 0.254 0.000 1.039 27 S CA 1.748 60.089 58.200 0.235 0.000 1.042 27 S CB -0.549 62.776 63.200 0.208 0.000 0.915 27 S HN 0.611 nan 8.310 nan 0.000 0.439 28 Y N 2.403 122.746 120.300 0.071 0.000 2.165 28 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 28 Y C 2.710 178.631 175.900 0.035 0.000 1.155 28 Y CA 1.886 60.027 58.100 0.068 0.000 1.164 28 Y CB -1.293 37.204 38.460 0.061 0.000 0.978 28 Y HN 0.290 nan 8.280 nan 0.000 0.513 29 T N -0.182 114.371 114.554 -0.002 0.000 2.684 29 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 29 T C 1.654 176.164 174.700 -0.318 0.000 1.036 29 T CA 1.937 63.899 62.100 -0.230 0.000 1.148 29 T CB -0.674 67.966 68.868 -0.381 0.000 0.863 29 T HN 0.305 nan 8.240 nan 0.000 0.436 30 Y N 0.831 121.056 120.300 -0.126 0.000 2.274 30 Y HA 0.023 4.573 4.550 -0.000 0.000 0.290 30 Y C 2.148 178.029 175.900 -0.033 0.000 1.145 30 Y CA -0.091 57.924 58.100 -0.143 0.000 1.203 30 Y CB -0.895 37.539 38.460 -0.044 0.000 0.984 30 Y HN 0.101 nan 8.280 nan 0.000 0.533 31 L N -0.755 120.609 121.223 0.236 0.000 2.012 31 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 31 L C 2.680 179.744 176.870 0.322 0.000 1.073 31 L CA 2.175 57.197 54.840 0.303 0.000 0.748 31 L CB -1.097 41.194 42.059 0.387 0.000 0.891 31 L HN 0.216 nan 8.230 nan 0.000 0.431 32 S N -1.026 114.793 115.700 0.199 0.000 2.356 32 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 32 S C 2.096 176.791 174.600 0.157 0.000 1.032 32 S CA 1.692 60.028 58.200 0.226 0.000 1.005 32 S CB -0.463 62.859 63.200 0.204 0.000 0.867 32 S HN 0.451 nan 8.310 nan 0.000 0.449 33 L N 0.878 121.943 121.223 -0.263 0.000 2.012 33 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 33 L C 2.828 179.805 176.870 0.178 0.000 1.073 33 L CA 1.394 55.949 54.840 -0.475 0.000 0.748 33 L CB -1.057 40.382 42.059 -1.032 0.000 0.891 33 L HN 0.523 nan 8.230 nan 0.000 0.431 34 G N -0.579 108.344 108.800 0.205 0.000 2.459 34 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 34 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 34 G C 1.284 176.247 174.900 0.105 0.000 1.183 34 G CA 0.614 45.837 45.100 0.205 0.000 0.776 34 G HN 0.235 nan 8.290 nan 0.000 0.552 35 F N -0.502 119.603 119.950 0.259 0.000 2.546 35 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 35 F C 2.124 178.054 175.800 0.217 0.000 1.120 35 F CA 0.151 58.279 58.000 0.213 0.000 1.456 35 F CB -0.328 38.777 39.000 0.175 0.000 1.088 35 F HN 0.267 nan 8.300 nan 0.000 0.572 36 Y N -0.557 119.904 120.300 0.269 0.000 2.184 36 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 36 Y C 1.768 177.664 175.900 -0.008 0.000 1.129 36 Y CA 1.394 59.560 58.100 0.111 0.000 1.144 36 Y CB -0.860 37.662 38.460 0.103 0.000 0.995 36 Y HN -0.023 nan 8.280 nan 0.000 0.513 37 F N 0.378 120.388 119.950 0.099 0.000 2.771 37 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 37 F C 1.748 177.548 175.800 -0.001 0.000 1.177 37 F CA 1.298 59.297 58.000 -0.002 0.000 1.450 37 F CB -0.319 38.784 39.000 0.172 0.000 1.114 37 F HN 0.164 nan 8.300 nan 0.000 0.587 38 D N -0.151 120.341 120.400 0.154 0.000 2.354 38 D HA -0.004 4.636 4.640 -0.000 0.000 0.209 38 D C 0.780 177.129 176.300 0.082 0.000 1.015 38 D CA 0.141 54.223 54.000 0.136 0.000 0.867 38 D CB 0.190 41.114 40.800 0.208 0.000 0.933 38 D HN 0.033 nan 8.370 nan 0.000 0.520 39 R N 1.036 121.533 120.500 -0.005 0.000 2.623 39 R HA 0.031 4.371 4.340 -0.000 0.000 0.271 39 R C 1.382 177.663 176.300 -0.031 0.000 1.043 39 R CA 0.492 56.573 56.100 -0.032 0.000 1.083 39 R CB 0.533 30.756 30.300 -0.129 0.000 0.974 39 R HN 0.292 nan 8.270 nan 0.000 0.436 40 D N 2.076 122.475 120.400 -0.002 0.000 2.263 40 D HA -0.189 4.451 4.640 -0.000 0.000 0.208 40 D C 0.362 176.658 176.300 -0.006 0.000 0.971 40 D CA 1.145 55.149 54.000 0.006 0.000 0.867 40 D CB -0.002 40.806 40.800 0.014 0.000 0.929 40 D HN 0.599 nan 8.370 nan 0.000 0.492 41 D N 0.316 120.697 120.400 -0.031 0.000 2.328 41 D HA 0.008 4.648 4.640 -0.000 0.000 0.221 41 D C 1.585 177.848 176.300 -0.061 0.000 1.072 41 D CA -0.171 53.811 54.000 -0.031 0.000 0.850 41 D CB 0.551 41.337 40.800 -0.025 0.000 0.922 41 D HN 0.261 nan 8.370 nan 0.000 0.516 42 V N 0.098 119.950 119.914 -0.103 0.000 3.058 42 V HA 0.331 4.451 4.120 -0.000 0.000 0.233 42 V C 1.119 177.231 176.094 0.030 0.000 1.255 42 V CA 0.256 62.487 62.300 -0.114 0.000 1.267 42 V CB -0.449 31.110 31.823 -0.441 0.000 1.049 42 V HN 0.309 nan 8.190 nan 0.000 0.486 43 A N 1.476 124.316 122.820 0.032 0.000 2.312 43 A HA -0.177 4.143 4.320 -0.000 0.000 0.286 43 A C -0.247 177.417 177.584 0.134 0.000 1.425 43 A CA 0.679 52.766 52.037 0.084 0.000 0.748 43 A CB -1.440 17.601 19.000 0.067 0.000 1.126 43 A HN 0.329 nan 8.150 nan 0.000 0.368 44 L N 0.699 122.035 121.223 0.188 0.000 2.366 44 L HA 0.343 4.683 4.340 -0.000 0.000 0.266 44 L C 1.180 178.116 176.870 0.110 0.000 1.010 44 L CA 0.506 55.444 54.840 0.164 0.000 0.879 44 L CB 0.810 43.018 42.059 0.248 0.000 1.228 44 L HN 0.734 nan 8.230 nan 0.000 0.439 45 E N 2.140 122.367 120.200 0.046 0.000 2.072 45 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 45 E C 1.724 178.311 176.600 -0.022 0.000 0.985 45 E CA 1.361 57.769 56.400 0.014 0.000 0.801 45 E CB 0.313 30.004 29.700 -0.016 0.000 0.750 45 E HN 0.820 nan 8.360 nan 0.000 0.452 46 G N 0.456 109.208 108.800 -0.079 0.000 2.422 46 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 46 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 46 G C 1.609 176.431 174.900 -0.130 0.000 1.146 46 G CA 0.968 45.993 45.100 -0.124 0.000 0.769 46 G HN 0.237 nan 8.290 nan 0.000 0.547 47 V N 0.275 120.089 119.914 -0.167 0.000 2.379 47 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 47 V C 2.958 178.996 176.094 -0.093 0.000 1.044 47 V CA 1.471 63.593 62.300 -0.295 0.000 1.036 47 V CB -0.540 30.953 31.823 -0.550 0.000 0.664 47 V HN 0.617 nan 8.190 nan 0.000 0.453 48 C N 0.008 119.353 119.300 0.075 0.000 2.413 48 C HA -0.283 4.177 4.460 -0.000 0.000 0.276 48 C C 2.738 177.785 174.990 0.096 0.000 1.236 48 C CA 1.839 60.956 59.018 0.164 0.000 1.735 48 C CB -1.355 26.457 27.740 0.121 0.000 2.031 48 C HN 0.740 nan 8.230 nan 0.000 0.474 49 H N -1.772 117.265 119.070 -0.054 0.000 2.353 49 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 49 H C 2.172 177.448 175.328 -0.087 0.000 1.090 49 H CA 2.003 58.005 56.048 -0.076 0.000 1.327 49 H CB -0.432 29.281 29.762 -0.083 0.000 1.383 49 H HN 0.601 nan 8.280 nan 0.000 0.508 50 F N 0.911 120.689 119.950 -0.287 0.000 2.046 50 F HA -0.261 4.266 4.527 -0.000 0.000 0.297 50 F C 1.868 177.395 175.800 -0.454 0.000 1.123 50 F CA 1.574 59.286 58.000 -0.479 0.000 1.199 50 F CB -0.794 37.800 39.000 -0.678 0.000 0.972 50 F HN 0.050 nan 8.300 nan 0.000 0.474 51 F N 0.551 120.389 119.950 -0.187 0.000 2.259 51 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 51 F C 2.461 178.102 175.800 -0.265 0.000 1.088 51 F CA 0.934 58.760 58.000 -0.289 0.000 1.358 51 F CB -0.833 38.161 39.000 -0.011 0.000 1.040 51 F HN -0.116 nan 8.300 nan 0.000 0.505 52 R N 0.540 121.011 120.500 -0.050 0.000 2.075 52 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 52 R C 1.996 178.187 176.300 -0.181 0.000 1.126 52 R CA 1.332 57.373 56.100 -0.097 0.000 0.963 52 R CB -0.734 29.503 30.300 -0.106 0.000 0.858 52 R HN 0.394 nan 8.270 nan 0.000 0.435 53 E N 0.760 120.754 120.200 -0.344 0.000 2.077 53 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 53 E C 2.154 178.558 176.600 -0.326 0.000 0.989 53 E CA 0.925 57.111 56.400 -0.357 0.000 0.800 53 E CB -0.130 29.286 29.700 -0.473 0.000 0.746 53 E HN 0.245 nan 8.360 nan 0.000 0.452 54 L N 0.519 121.450 121.223 -0.486 0.000 2.083 54 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 54 L C 2.595 179.302 176.870 -0.272 0.000 1.083 54 L CA 0.861 55.371 54.840 -0.550 0.000 0.752 54 L CB -0.514 40.864 42.059 -1.134 0.000 0.899 54 L HN 0.158 nan 8.230 nan 0.000 0.433 55 A N 0.152 122.911 122.820 -0.101 0.000 1.883 55 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 55 A C 2.146 179.772 177.584 0.070 0.000 1.186 55 A CA 1.992 54.097 52.037 0.113 0.000 0.624 55 A CB -0.448 18.642 19.000 0.151 0.000 0.822 55 A HN 0.382 nan 8.150 nan 0.000 0.444 56 E N -0.402 119.800 120.200 0.003 0.000 2.106 56 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 56 E C 2.032 178.638 176.600 0.011 0.000 0.984 56 E CA 1.282 57.688 56.400 0.011 0.000 0.806 56 E CB -0.133 29.555 29.700 -0.020 0.000 0.750 56 E HN 0.737 nan 8.360 nan 0.000 0.458 57 E N 0.208 120.391 120.200 -0.029 0.000 2.051 57 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 57 E C 1.807 178.459 176.600 0.086 0.000 0.991 57 E CA 0.893 57.284 56.400 -0.015 0.000 0.799 57 E CB 0.150 29.806 29.700 -0.074 0.000 0.748 57 E HN 0.022 nan 8.360 nan 0.000 0.449 58 K N 0.462 120.950 120.400 0.146 0.000 2.097 58 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 58 K C 2.075 178.855 176.600 0.299 0.000 1.050 58 K CA 0.801 57.271 56.287 0.306 0.000 0.938 58 K CB -0.374 32.292 32.500 0.278 0.000 0.718 58 K HN 0.092 nan 8.250 nan 0.000 0.442 59 R N 1.701 122.316 120.500 0.191 0.000 2.083 59 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 59 R C 1.847 178.224 176.300 0.130 0.000 1.137 59 R CA 1.728 57.922 56.100 0.157 0.000 0.951 59 R CB -0.017 30.349 30.300 0.110 0.000 0.851 59 R HN 0.257 nan 8.270 nan 0.000 0.434 60 E N -0.791 119.463 120.200 0.089 0.000 2.077 60 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 60 E C 1.937 178.562 176.600 0.043 0.000 0.989 60 E CA 1.048 57.475 56.400 0.045 0.000 0.800 60 E CB -0.246 29.453 29.700 -0.001 0.000 0.746 60 E HN 0.609 nan 8.360 nan 0.000 0.452 61 G N 1.422 110.264 108.800 0.070 0.000 2.476 61 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 61 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 61 G C 1.706 176.630 174.900 0.040 0.000 1.164 61 G CA 1.077 46.195 45.100 0.030 0.000 0.768 61 G HN 0.367 nan 8.290 nan 0.000 0.560 62 A N 0.773 123.646 122.820 0.089 0.000 1.902 62 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 62 A C 2.181 179.838 177.584 0.122 0.000 1.181 62 A CA 1.997 54.103 52.037 0.115 0.000 0.623 62 A CB -0.430 18.701 19.000 0.218 0.000 0.818 62 A HN 0.480 nan 8.150 nan 0.000 0.443 63 E N -0.936 119.334 120.200 0.118 0.000 2.110 63 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 63 E C 2.292 178.956 176.600 0.107 0.000 0.988 63 E CA 0.978 57.441 56.400 0.105 0.000 0.804 63 E CB -0.145 29.600 29.700 0.076 0.000 0.745 63 E HN 0.581 nan 8.360 nan 0.000 0.458 64 R N 0.749 121.325 120.500 0.127 0.000 2.073 64 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 64 R C 2.354 178.859 176.300 0.341 0.000 1.134 64 R CA 1.036 57.258 56.100 0.203 0.000 0.952 64 R CB -0.182 30.211 30.300 0.156 0.000 0.850 64 R HN 0.150 nan 8.270 nan 0.000 0.433 65 L N 0.393 121.809 121.223 0.321 0.000 2.042 65 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 65 L C 2.320 179.213 176.870 0.037 0.000 1.076 65 L CA 0.760 55.702 54.840 0.170 0.000 0.749 65 L CB -0.425 41.644 42.059 0.017 0.000 0.893 65 L HN 0.238 nan 8.230 nan 0.000 0.432 66 L N -0.029 121.227 121.223 0.056 0.000 2.042 66 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 66 L C 2.552 179.431 176.870 0.015 0.000 1.076 66 L CA 1.720 56.581 54.840 0.036 0.000 0.749 66 L CB -0.888 41.233 42.059 0.104 0.000 0.893 66 L HN 0.145 nan 8.230 nan 0.000 0.432 67 K N -0.979 119.441 120.400 0.034 0.000 2.026 67 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 67 K C 2.085 178.655 176.600 -0.050 0.000 1.048 67 K CA 1.411 57.705 56.287 0.012 0.000 0.929 67 K CB -0.363 32.163 32.500 0.043 0.000 0.713 67 K HN 0.115 nan 8.250 nan 0.000 0.439 68 M N 0.523 120.061 119.600 -0.103 0.000 2.086 68 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 68 M C 2.063 178.199 176.300 -0.274 0.000 1.067 68 M CA 1.877 57.006 55.300 -0.285 0.000 1.116 68 M CB -0.479 31.690 32.600 -0.718 0.000 1.348 68 M HN 0.244 nan 8.290 nan 0.000 0.407 69 Q N 0.959 120.646 119.800 -0.189 0.000 2.077 69 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 69 Q C 1.580 177.485 176.000 -0.160 0.000 0.989 69 Q CA 2.408 58.130 55.803 -0.136 0.000 0.853 69 Q CB -0.357 28.348 28.738 -0.055 0.000 0.907 69 Q HN 0.513 nan 8.270 nan 0.000 0.418 70 N N -0.373 118.260 118.700 -0.113 0.000 2.188 70 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 70 N C 1.569 177.001 175.510 -0.130 0.000 1.018 70 N CA 1.265 54.261 53.050 -0.091 0.000 0.858 70 N CB -0.096 38.363 38.487 -0.045 0.000 0.989 70 N HN 0.451 nan 8.380 nan 0.000 0.426 71 Q N -0.050 119.655 119.800 -0.159 0.000 2.167 71 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 71 Q C 1.386 177.226 176.000 -0.267 0.000 0.970 71 Q CA 0.789 56.487 55.803 -0.175 0.000 0.855 71 Q CB 0.116 28.763 28.738 -0.152 0.000 0.911 71 Q HN 0.237 nan 8.270 nan 0.000 0.438 72 R N -0.830 119.420 120.500 -0.416 0.000 2.275 72 R HA 0.054 4.394 4.340 -0.000 0.000 0.199 72 R C 1.146 177.177 176.300 -0.449 0.000 0.989 72 R CA 0.894 56.625 56.100 -0.614 0.000 1.016 72 R CB 0.500 30.038 30.300 -1.270 0.000 0.918 72 R HN 0.439 nan 8.270 nan 0.000 0.473 73 G N 0.050 108.685 108.800 -0.275 0.000 2.148 73 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 73 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 73 G C 0.419 175.310 174.900 -0.015 0.000 0.993 73 G CA -0.144 44.889 45.100 -0.111 0.000 0.661 73 G HN 0.577 nan 8.290 nan 0.000 0.518 74 G N -0.760 108.033 108.800 -0.012 0.000 2.562 74 G HA2 0.627 4.587 3.960 -0.000 0.000 0.275 74 G HA3 0.627 4.587 3.960 -0.000 0.000 0.275 74 G C -0.279 174.647 174.900 0.043 0.000 1.196 74 G CA -0.626 44.567 45.100 0.156 0.000 0.908 74 G HN 0.398 nan 8.290 nan 0.000 0.524 75 R N -0.504 120.018 120.500 0.036 0.000 2.439 75 R HA 0.571 4.911 4.340 -0.000 0.000 0.310 75 R C 0.135 176.408 176.300 -0.045 0.000 0.955 75 R CA -0.289 55.809 56.100 -0.003 0.000 0.853 75 R CB 1.535 31.837 30.300 0.002 0.000 1.171 75 R HN 0.730 nan 8.270 nan 0.000 0.449 76 A N 4.731 127.503 122.820 -0.079 0.000 2.450 76 A HA 0.499 4.819 4.320 -0.000 0.000 0.255 76 A C -0.672 176.750 177.584 -0.270 0.000 1.096 76 A CA -0.052 51.852 52.037 -0.223 0.000 0.778 76 A CB 0.158 18.998 19.000 -0.265 0.000 1.031 76 A HN 0.629 nan 8.150 nan 0.000 0.494 77 L N 1.776 122.762 121.223 -0.395 0.000 2.401 77 L HA 0.588 4.928 4.340 -0.000 0.000 0.266 77 L C -1.345 175.262 176.870 -0.439 0.000 0.991 77 L CA -0.390 54.287 54.840 -0.272 0.000 0.818 77 L CB 2.065 44.059 42.059 -0.110 0.000 1.321 77 L HN 0.667 nan 8.230 nan 0.000 0.413 78 F N 0.760 120.721 119.950 0.018 0.000 2.495 78 F HA 0.556 5.083 4.527 -0.000 0.000 0.327 78 F C 0.194 176.005 175.800 0.018 0.000 1.103 78 F CA -0.512 57.499 58.000 0.019 0.000 0.949 78 F CB 2.090 41.099 39.000 0.015 0.000 1.142 78 F HN 0.401 nan 8.300 nan 0.000 0.457 79 Q N 0.525 120.441 119.800 0.192 0.000 2.486 79 Q HA 0.404 4.744 4.340 -0.000 0.000 0.274 79 Q C -1.234 174.837 176.000 0.118 0.000 1.076 79 Q CA -1.066 54.808 55.803 0.119 0.000 0.872 79 Q CB 0.982 29.766 28.738 0.076 0.000 1.383 79 Q HN 0.397 nan 8.270 nan 0.000 0.478 80 D N 0.297 120.747 120.400 0.083 0.000 2.382 80 D HA 0.181 4.821 4.640 -0.000 0.000 0.240 80 D C -0.878 175.473 176.300 0.085 0.000 1.146 80 D CA -0.075 53.968 54.000 0.072 0.000 0.897 80 D CB 0.479 41.315 40.800 0.060 0.000 1.197 80 D HN 0.111 nan 8.370 nan 0.000 0.432 81 L N 2.235 123.508 121.223 0.084 0.000 2.280 81 L HA 0.176 4.516 4.340 -0.000 0.000 0.287 81 L C 0.142 177.116 176.870 0.173 0.000 1.023 81 L CA -0.258 54.651 54.840 0.116 0.000 0.819 81 L CB 0.984 43.077 42.059 0.057 0.000 1.212 81 L HN 0.211 nan 8.230 nan 0.000 0.420 82 Q N 3.161 123.057 119.800 0.160 0.000 2.352 82 Q HA 0.167 4.507 4.340 -0.000 0.000 0.260 82 Q C -0.023 176.090 176.000 0.189 0.000 0.976 82 Q CA -0.254 55.635 55.803 0.142 0.000 0.881 82 Q CB 0.970 29.758 28.738 0.083 0.000 1.235 82 Q HN 0.484 nan 8.270 nan 0.000 0.419 83 K N 2.001 122.476 120.400 0.125 0.000 2.380 83 K HA 0.215 4.535 4.320 -0.000 0.000 0.267 83 K C -2.459 174.072 176.600 -0.115 0.000 0.990 83 K CA -1.336 54.928 56.287 -0.039 0.000 0.946 83 K CB -0.287 32.187 32.500 -0.043 0.000 0.937 83 K HN 0.159 nan 8.250 nan 0.000 0.491 84 P HA -0.100 nan 4.420 nan 0.000 0.266 84 P C 0.349 177.624 177.300 -0.042 0.000 1.193 84 P CA 0.012 63.073 63.100 -0.065 0.000 0.770 84 P CB 0.802 32.522 31.700 0.034 0.000 0.836 85 S N 1.155 116.860 115.700 0.009 0.000 2.387 85 S HA -0.214 4.256 4.470 -0.000 0.000 0.230 85 S C 0.603 175.048 174.600 -0.257 0.000 1.035 85 S CA 1.197 59.350 58.200 -0.077 0.000 1.014 85 S CB -0.560 62.630 63.200 -0.015 0.000 0.836 85 S HN 0.565 nan 8.310 nan 0.000 0.466 86 Q N -0.285 119.181 119.800 -0.557 0.000 2.416 86 Q HA 0.443 4.783 4.340 -0.000 0.000 0.279 86 Q C -0.439 175.024 176.000 -0.894 0.000 1.101 86 Q CA -0.689 54.565 55.803 -0.915 0.000 0.830 86 Q CB 1.683 29.494 28.738 -1.544 0.000 1.402 86 Q HN 0.089 nan 8.270 nan 0.000 0.445 87 D N 0.056 120.029 120.400 -0.712 0.000 2.422 87 D HA 0.076 4.716 4.640 -0.000 0.000 0.218 87 D C -0.443 175.533 176.300 -0.540 0.000 1.047 87 D CA 0.740 54.465 54.000 -0.458 0.000 0.885 87 D CB 0.954 41.607 40.800 -0.245 0.000 1.035 87 D HN 0.390 nan 8.370 nan 0.000 0.502 88 E N -0.524 119.213 120.200 -0.773 0.000 2.248 88 E HA 0.224 4.574 4.350 -0.000 0.000 0.267 88 E C -0.434 175.482 176.600 -1.140 0.000 0.877 88 E CA -0.540 55.395 56.400 -0.774 0.000 0.759 88 E CB 1.901 31.399 29.700 -0.337 0.000 1.182 88 E HN 0.047 nan 8.360 nan 0.000 0.418 89 W N 1.719 122.244 121.300 -1.291 0.000 3.008 89 W HA 0.270 4.930 4.660 0.000 0.000 0.355 89 W C 1.109 177.415 176.519 -0.354 0.000 1.095 89 W CA 0.428 57.341 57.345 -0.719 0.000 1.738 89 W CB 1.020 30.085 29.460 -0.658 0.000 1.091 89 W HN 0.975 nan 8.180 nan 0.000 0.574 90 G N 0.911 109.645 108.800 -0.110 0.000 2.520 90 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 90 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 90 G C 0.249 175.337 174.900 0.314 0.000 1.161 90 G CA 0.162 45.338 45.100 0.126 0.000 0.946 90 G HN 0.204 nan 8.290 nan 0.000 0.565 91 T N -3.118 111.628 114.554 0.319 0.000 2.922 91 T HA 0.637 4.987 4.350 -0.000 0.000 0.281 91 T C 1.556 176.569 174.700 0.522 0.000 1.005 91 T CA 0.933 63.264 62.100 0.385 0.000 0.982 91 T CB 1.143 70.148 68.868 0.229 0.000 1.158 91 T HN 1.037 nan 8.240 nan 0.000 0.566 92 T N 0.691 115.503 114.554 0.431 0.000 2.759 92 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 92 T C 1.804 176.600 174.700 0.160 0.000 1.042 92 T CA 1.269 63.513 62.100 0.240 0.000 1.140 92 T CB -0.442 68.462 68.868 0.061 0.000 0.864 92 T HN 0.410 nan 8.240 nan 0.000 0.455 93 L N 1.550 122.837 121.223 0.108 0.000 2.027 93 L HA -0.056 4.284 4.340 -0.000 0.000 0.206 93 L C 1.945 178.889 176.870 0.123 0.000 1.074 93 L CA 1.822 56.697 54.840 0.060 0.000 0.745 93 L CB -0.638 41.439 42.059 0.030 0.000 0.898 93 L HN 0.078 nan 8.230 nan 0.000 0.433 94 D N -0.128 120.372 120.400 0.166 0.000 2.117 94 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 94 D C 2.149 178.586 176.300 0.229 0.000 0.987 94 D CA 1.553 55.657 54.000 0.174 0.000 0.829 94 D CB -0.193 40.710 40.800 0.171 0.000 0.961 94 D HN 0.499 nan 8.370 nan 0.000 0.460 95 A N 1.016 124.032 122.820 0.326 0.000 1.898 95 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 95 A C 2.208 179.973 177.584 0.302 0.000 1.181 95 A CA 1.188 53.413 52.037 0.313 0.000 0.620 95 A CB -0.361 18.955 19.000 0.527 0.000 0.819 95 A HN 0.067 nan 8.150 nan 0.000 0.442 96 M N -0.112 119.686 119.600 0.330 0.000 2.117 96 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 96 M C 1.972 178.400 176.300 0.213 0.000 1.065 96 M CA 1.646 57.130 55.300 0.308 0.000 1.114 96 M CB -1.123 31.576 32.600 0.166 0.000 1.361 96 M HN 0.418 nan 8.290 nan 0.000 0.408 97 K N -0.032 120.459 120.400 0.152 0.000 2.032 97 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 97 K C 2.087 178.756 176.600 0.115 0.000 1.048 97 K CA 1.602 57.958 56.287 0.115 0.000 0.927 97 K CB -0.291 32.264 32.500 0.092 0.000 0.712 97 K HN 0.306 nan 8.250 nan 0.000 0.441 98 A N 1.502 124.397 122.820 0.126 0.000 1.902 98 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 98 A C 2.379 179.997 177.584 0.056 0.000 1.181 98 A CA 1.897 53.992 52.037 0.097 0.000 0.623 98 A CB -0.700 18.379 19.000 0.133 0.000 0.818 98 A HN 0.349 nan 8.150 nan 0.000 0.443 99 A N -0.283 122.600 122.820 0.105 0.000 1.877 99 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 99 A C 2.197 179.898 177.584 0.194 0.000 1.186 99 A CA 1.498 53.655 52.037 0.199 0.000 0.620 99 A CB -0.588 18.718 19.000 0.509 0.000 0.822 99 A HN 0.625 nan 8.150 nan 0.000 0.443 100 I N -0.411 120.266 120.570 0.177 0.000 2.315 100 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 100 I C 2.113 178.281 176.117 0.087 0.000 1.117 100 I CA 1.115 62.495 61.300 0.133 0.000 1.404 100 I CB 0.038 38.106 38.000 0.114 0.000 1.071 100 I HN 0.158 nan 8.210 nan 0.000 0.419 101 V N 0.895 120.850 119.914 0.070 0.000 2.343 101 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 101 V C 2.383 178.492 176.094 0.026 0.000 1.051 101 V CA 1.868 64.194 62.300 0.044 0.000 1.036 101 V CB -0.652 31.194 31.823 0.040 0.000 0.654 101 V HN 0.477 nan 8.190 nan 0.000 0.451 102 L N 0.210 121.440 121.223 0.012 0.000 2.012 102 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 102 L C 2.503 179.371 176.870 -0.003 0.000 1.073 102 L CA 1.996 56.816 54.840 -0.033 0.000 0.748 102 L CB -0.815 41.166 42.059 -0.129 0.000 0.891 102 L HN 0.273 nan 8.230 nan 0.000 0.431 103 E N -0.130 120.103 120.200 0.056 0.000 2.077 103 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 103 E C 2.259 178.883 176.600 0.039 0.000 0.989 103 E CA 1.068 57.503 56.400 0.059 0.000 0.800 103 E CB -0.195 29.564 29.700 0.099 0.000 0.746 103 E HN 0.424 nan 8.360 nan 0.000 0.452 104 K N 0.852 121.277 120.400 0.041 0.000 2.074 104 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 104 K C 2.296 178.911 176.600 0.024 0.000 1.048 104 K CA 1.712 58.020 56.287 0.034 0.000 0.926 104 K CB -0.263 32.257 32.500 0.033 0.000 0.713 104 K HN 0.142 nan 8.250 nan 0.000 0.444 105 S N 0.117 115.825 115.700 0.012 0.000 2.383 105 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 105 S C 1.902 176.503 174.600 0.002 0.000 1.026 105 S CA 0.859 59.062 58.200 0.006 0.000 0.981 105 S CB -0.413 62.785 63.200 -0.004 0.000 0.818 105 S HN 0.112 nan 8.310 nan 0.000 0.472 106 L N 2.912 124.123 121.223 -0.021 0.000 2.042 106 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 106 L C 2.496 179.392 176.870 0.042 0.000 1.076 106 L CA 1.743 56.558 54.840 -0.041 0.000 0.749 106 L CB -1.487 40.486 42.059 -0.144 0.000 0.893 106 L HN 0.529 nan 8.230 nan 0.000 0.432 107 N N -1.282 117.449 118.700 0.052 0.000 2.120 107 N HA -0.263 4.477 4.740 -0.000 0.000 0.188 107 N C 1.880 177.427 175.510 0.061 0.000 1.024 107 N CA 0.910 54.004 53.050 0.074 0.000 0.852 107 N CB 0.137 38.660 38.487 0.060 0.000 1.003 107 N HN 0.286 nan 8.380 nan 0.000 0.424 108 Q N 1.053 120.879 119.800 0.044 0.000 2.096 108 Q HA -0.067 4.273 4.340 -0.000 0.000 0.204 108 Q C 1.805 177.833 176.000 0.047 0.000 0.982 108 Q CA 1.947 57.773 55.803 0.038 0.000 0.850 108 Q CB -0.531 28.224 28.738 0.028 0.000 0.901 108 Q HN 0.443 nan 8.270 nan 0.000 0.422 109 A N -0.145 122.705 122.820 0.051 0.000 1.902 109 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 109 A C 2.134 179.762 177.584 0.074 0.000 1.181 109 A CA 1.453 53.525 52.037 0.059 0.000 0.623 109 A CB -0.768 18.271 19.000 0.064 0.000 0.818 109 A HN 0.445 nan 8.150 nan 0.000 0.443 110 L N -1.129 120.152 121.223 0.097 0.000 2.046 110 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 110 L C 2.453 179.389 176.870 0.110 0.000 1.077 110 L CA 0.696 55.599 54.840 0.104 0.000 0.747 110 L CB -0.514 41.632 42.059 0.144 0.000 0.896 110 L HN 0.281 nan 8.230 nan 0.000 0.432 111 L N -0.202 121.073 121.223 0.086 0.000 2.042 111 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 111 L C 2.169 179.092 176.870 0.089 0.000 1.076 111 L CA 1.779 56.661 54.840 0.071 0.000 0.749 111 L CB -0.966 41.114 42.059 0.035 0.000 0.893 111 L HN 0.242 nan 8.230 nan 0.000 0.432 112 D N -1.265 119.176 120.400 0.069 0.000 2.117 112 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 112 D C 2.162 178.501 176.300 0.065 0.000 0.982 112 D CA 0.783 54.817 54.000 0.058 0.000 0.828 112 D CB -0.213 40.611 40.800 0.039 0.000 0.967 112 D HN 0.145 nan 8.370 nan 0.000 0.464 113 L N 0.554 121.817 121.223 0.066 0.000 2.046 113 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 113 L C 2.153 179.063 176.870 0.067 0.000 1.077 113 L CA 1.805 56.672 54.840 0.046 0.000 0.747 113 L CB -0.745 41.333 42.059 0.031 0.000 0.896 113 L HN 0.154 nan 8.230 nan 0.000 0.432 114 H N -0.160 118.924 119.070 0.024 0.000 2.352 114 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 114 H C 1.952 177.295 175.328 0.023 0.000 1.097 114 H CA 1.630 57.696 56.048 0.030 0.000 1.311 114 H CB 0.084 29.866 29.762 0.033 0.000 1.377 114 H HN 0.474 nan 8.280 nan 0.000 0.504 115 A N 1.582 124.530 122.820 0.214 0.000 1.877 115 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 115 A C 2.881 180.502 177.584 0.061 0.000 1.186 115 A CA 1.270 53.389 52.037 0.136 0.000 0.620 115 A CB -1.055 17.996 19.000 0.085 0.000 0.822 115 A HN 0.467 nan 8.150 nan 0.000 0.443 116 L N -0.658 120.585 121.223 0.032 0.000 2.012 116 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 116 L C 2.687 179.544 176.870 -0.022 0.000 1.073 116 L CA 1.708 56.546 54.840 -0.002 0.000 0.748 116 L CB -0.891 41.158 42.059 -0.016 0.000 0.891 116 L HN 0.506 nan 8.230 nan 0.000 0.431 117 G N -0.676 108.098 108.800 -0.044 0.000 2.476 117 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 117 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 117 G C 1.680 176.546 174.900 -0.056 0.000 1.164 117 G CA 1.145 46.202 45.100 -0.072 0.000 0.768 117 G HN 0.571 nan 8.290 nan 0.000 0.560 118 S N 1.212 116.887 115.700 -0.042 0.000 2.387 118 S HA 0.210 4.680 4.470 -0.000 0.000 0.226 118 S C 2.628 177.235 174.600 0.012 0.000 1.026 118 S CA 1.342 59.543 58.200 0.002 0.000 0.972 118 S CB -0.470 62.768 63.200 0.063 0.000 0.814 118 S HN 0.610 nan 8.310 nan 0.000 0.477 119 A N 1.921 124.748 122.820 0.012 0.000 1.908 119 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 119 A C 2.239 179.821 177.584 -0.003 0.000 1.181 119 A CA 1.406 53.447 52.037 0.007 0.000 0.627 119 A CB -0.601 18.402 19.000 0.005 0.000 0.818 119 A HN 0.512 nan 8.150 nan 0.000 0.445 120 Q N -1.327 118.466 119.800 -0.013 0.000 2.444 120 Q HA 0.308 4.648 4.340 -0.000 0.000 0.206 120 Q C 0.704 176.700 176.000 -0.007 0.000 0.948 120 Q CA 0.646 56.438 55.803 -0.018 0.000 0.946 120 Q CB -0.386 28.330 28.738 -0.036 0.000 1.027 120 Q HN 0.984 nan 8.270 nan 0.000 0.513 121 A N 2.215 125.035 122.820 -0.001 0.000 2.519 121 A HA -0.174 4.146 4.320 -0.000 0.000 0.297 121 A C -0.278 177.314 177.584 0.014 0.000 1.472 121 A CA 0.846 52.888 52.037 0.007 0.000 0.739 121 A CB -1.632 17.373 19.000 0.009 0.000 1.096 121 A HN 0.263 nan 8.150 nan 0.000 0.414 122 D N 0.391 120.798 120.400 0.011 0.000 2.479 122 D HA 0.352 4.992 4.640 -0.000 0.000 0.247 122 D C -0.707 175.615 176.300 0.036 0.000 1.119 122 D CA -1.416 52.607 54.000 0.038 0.000 0.922 122 D CB 0.819 41.650 40.800 0.051 0.000 1.014 122 D HN 0.304 nan 8.370 nan 0.000 0.510 123 P HA -0.190 nan 4.420 nan 0.000 0.218 123 P C 1.405 178.749 177.300 0.074 0.000 1.148 123 P CA 0.939 64.067 63.100 0.047 0.000 0.822 123 P CB 0.243 31.974 31.700 0.052 0.000 0.784 124 H N 0.157 119.238 119.070 0.018 0.000 2.357 124 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 124 H C 1.972 177.337 175.328 0.062 0.000 1.082 124 H CA 1.062 57.129 56.048 0.033 0.000 1.342 124 H CB -0.319 29.446 29.762 0.004 0.000 1.389 124 H HN -0.015 nan 8.280 nan 0.000 0.511 125 L N 0.608 121.887 121.223 0.093 0.000 2.027 125 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 125 L C 2.757 179.626 176.870 -0.001 0.000 1.074 125 L CA 1.485 56.359 54.840 0.056 0.000 0.745 125 L CB -0.966 41.139 42.059 0.076 0.000 0.898 125 L HN 0.296 nan 8.230 nan 0.000 0.433 126 C N -0.010 119.221 119.300 -0.115 0.000 2.413 126 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 126 C C 2.510 177.477 174.990 -0.039 0.000 1.236 126 C CA 1.199 60.050 59.018 -0.279 0.000 1.735 126 C CB -1.176 26.385 27.740 -0.297 0.000 2.031 126 C HN 0.742 nan 8.230 nan 0.000 0.474 127 D N -0.326 120.064 120.400 -0.017 0.000 2.097 127 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 127 D C 1.890 178.171 176.300 -0.031 0.000 0.989 127 D CA 1.228 55.218 54.000 -0.016 0.000 0.827 127 D CB -0.362 40.416 40.800 -0.037 0.000 0.966 127 D HN 0.450 nan 8.370 nan 0.000 0.456 128 F N 0.333 120.157 119.950 -0.210 0.000 2.065 128 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 128 F C 1.914 177.749 175.800 0.058 0.000 1.112 128 F CA 1.193 59.117 58.000 -0.126 0.000 1.212 128 F CB -0.509 38.410 39.000 -0.136 0.000 0.975 128 F HN 0.042 nan 8.300 nan 0.000 0.476 129 L N 0.782 122.096 121.223 0.152 0.000 2.017 129 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 129 L C 2.396 179.338 176.870 0.120 0.000 1.073 129 L CA 1.974 56.901 54.840 0.144 0.000 0.745 129 L CB -1.233 40.940 42.059 0.191 0.000 0.894 129 L HN 0.237 nan 8.230 nan 0.000 0.432 130 E N -1.314 118.946 120.200 0.100 0.000 2.051 130 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 130 E C 2.180 178.739 176.600 -0.068 0.000 0.991 130 E CA 1.563 57.993 56.400 0.051 0.000 0.799 130 E CB -0.113 29.630 29.700 0.071 0.000 0.748 130 E HN 0.401 nan 8.360 nan 0.000 0.449 131 S N -0.075 115.503 115.700 -0.202 0.000 2.368 131 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 131 S C 1.582 175.904 174.600 -0.465 0.000 1.030 131 S CA 1.030 58.998 58.200 -0.385 0.000 0.999 131 S CB -0.155 62.672 63.200 -0.621 0.000 0.844 131 S HN 0.354 nan 8.310 nan 0.000 0.459 132 H N -1.707 117.215 119.070 -0.246 0.000 2.750 132 H HA 0.343 4.899 4.556 -0.000 0.000 0.263 132 H C 0.850 175.844 175.328 -0.556 0.000 0.964 132 H CA 0.271 56.042 56.048 -0.462 0.000 1.205 132 H CB 0.181 29.474 29.762 -0.782 0.000 1.454 132 H HN 0.402 nan 8.280 nan 0.000 0.503 133 F N -0.676 119.217 119.950 -0.096 0.000 2.549 133 F HA 0.061 4.588 4.527 -0.000 0.000 0.275 133 F C 1.933 177.743 175.800 0.017 0.000 0.990 133 F CA -0.119 57.870 58.000 -0.018 0.000 1.274 133 F CB -0.131 38.860 39.000 -0.014 0.000 1.064 133 F HN -0.101 nan 8.300 nan 0.000 0.715 134 L N 0.729 122.064 121.223 0.186 0.000 2.042 134 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 134 L C 1.950 178.853 176.870 0.054 0.000 1.076 134 L CA 1.962 56.867 54.840 0.109 0.000 0.749 134 L CB -0.908 41.193 42.059 0.071 0.000 0.893 134 L HN 0.097 nan 8.230 nan 0.000 0.432 135 D N -1.103 119.308 120.400 0.019 0.000 2.137 135 D HA -0.185 4.455 4.640 -0.000 0.000 0.202 135 D C 2.165 178.465 176.300 -0.000 0.000 0.970 135 D CA 0.843 54.843 54.000 -0.001 0.000 0.837 135 D CB 0.104 40.891 40.800 -0.021 0.000 0.981 135 D HN 0.372 nan 8.370 nan 0.000 0.475 136 E N -0.046 120.148 120.200 -0.010 0.000 2.097 136 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 136 E C 1.677 178.288 176.600 0.019 0.000 1.000 136 E CA 1.187 57.577 56.400 -0.016 0.000 0.804 136 E CB 0.024 29.692 29.700 -0.054 0.000 0.740 136 E HN 0.089 nan 8.360 nan 0.000 0.454 137 E N -0.064 120.171 120.200 0.059 0.000 2.077 137 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 137 E C 1.979 178.607 176.600 0.047 0.000 0.989 137 E CA 0.840 57.286 56.400 0.077 0.000 0.800 137 E CB -0.128 29.645 29.700 0.122 0.000 0.746 137 E HN 0.143 nan 8.360 nan 0.000 0.452 138 V N 0.744 120.677 119.914 0.032 0.000 2.427 138 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 138 V C 2.116 178.215 176.094 0.008 0.000 1.051 138 V CA 1.789 64.100 62.300 0.018 0.000 1.048 138 V CB -0.300 31.529 31.823 0.009 0.000 0.666 138 V HN 0.238 nan 8.190 nan 0.000 0.456 139 K N -0.456 119.944 120.400 0.001 0.000 2.057 139 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 139 K C 2.109 178.704 176.600 -0.007 0.000 1.050 139 K CA 1.310 57.592 56.287 -0.009 0.000 0.935 139 K CB -0.387 32.104 32.500 -0.016 0.000 0.715 139 K HN 0.244 nan 8.250 nan 0.000 0.439 140 L N 1.775 122.999 121.223 0.003 0.000 2.017 140 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 140 L C 1.978 178.865 176.870 0.029 0.000 1.073 140 L CA 1.551 56.398 54.840 0.012 0.000 0.745 140 L CB -0.321 41.745 42.059 0.012 0.000 0.894 140 L HN 0.125 nan 8.230 nan 0.000 0.432 141 I N -0.729 119.861 120.570 0.034 0.000 2.361 141 I HA -0.301 3.869 4.170 -0.000 0.000 0.251 141 I C 2.522 178.648 176.117 0.015 0.000 1.133 141 I CA 1.254 62.578 61.300 0.040 0.000 1.413 141 I CB -0.387 37.637 38.000 0.040 0.000 1.073 141 I HN 0.310 nan 8.210 nan 0.000 0.424 142 K N 1.315 121.712 120.400 -0.005 0.000 2.057 142 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 142 K C 2.266 178.826 176.600 -0.066 0.000 1.050 142 K CA 1.223 57.495 56.287 -0.025 0.000 0.935 142 K CB -0.003 32.481 32.500 -0.026 0.000 0.715 142 K HN 0.087 nan 8.250 nan 0.000 0.439 143 K N 0.500 120.848 120.400 -0.088 0.000 2.074 143 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 143 K C 2.070 178.466 176.600 -0.341 0.000 1.048 143 K CA 1.797 57.955 56.287 -0.216 0.000 0.926 143 K CB -0.054 32.363 32.500 -0.138 0.000 0.713 143 K HN 0.208 nan 8.250 nan 0.000 0.444 144 M N -0.562 118.986 119.600 -0.086 0.000 2.175 144 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 144 M C 2.290 178.596 176.300 0.010 0.000 1.063 144 M CA 1.585 56.905 55.300 0.034 0.000 1.119 144 M CB -0.447 32.248 32.600 0.157 0.000 1.377 144 M HN 0.314 nan 8.290 nan 0.000 0.415 145 G N 0.593 109.387 108.800 -0.010 0.000 2.440 145 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 145 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 145 G C 0.997 175.886 174.900 -0.019 0.000 1.154 145 G CA 1.210 46.308 45.100 -0.004 0.000 0.767 145 G HN 0.344 nan 8.290 nan 0.000 0.552 146 D N 0.063 120.427 120.400 -0.061 0.000 2.097 146 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 146 D C 2.255 178.569 176.300 0.023 0.000 0.989 146 D CA 0.891 54.864 54.000 -0.045 0.000 0.827 146 D CB -0.438 40.306 40.800 -0.093 0.000 0.966 146 D HN 0.258 nan 8.370 nan 0.000 0.456 147 H N 0.400 119.474 119.070 0.008 0.000 2.319 147 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 147 H C 2.448 177.677 175.328 -0.166 0.000 1.092 147 H CA 0.580 56.621 56.048 -0.012 0.000 1.302 147 H CB -0.741 29.004 29.762 -0.028 0.000 1.373 147 H HN 0.142 nan 8.280 nan 0.000 0.497 148 L N 0.343 121.575 121.223 0.015 0.000 2.042 148 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 148 L C 2.699 179.528 176.870 -0.068 0.000 1.076 148 L CA 1.996 56.806 54.840 -0.050 0.000 0.749 148 L CB -0.537 41.521 42.059 -0.003 0.000 0.893 148 L HN 0.461 nan 8.230 nan 0.000 0.432 149 T N -4.242 110.293 114.554 -0.031 0.000 2.904 149 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 149 T C 1.514 176.192 174.700 -0.037 0.000 1.059 149 T CA 1.451 63.535 62.100 -0.027 0.000 1.137 149 T CB -0.460 68.404 68.868 -0.007 0.000 0.879 149 T HN 0.315 nan 8.240 nan 0.000 0.467 150 N N 1.029 119.711 118.700 -0.030 0.000 2.216 150 N HA 0.169 4.909 4.740 -0.000 0.000 0.183 150 N C 1.786 177.203 175.510 -0.154 0.000 1.017 150 N CA 1.148 54.188 53.050 -0.016 0.000 0.861 150 N CB -0.331 38.236 38.487 0.134 0.000 0.986 150 N HN 0.395 nan 8.380 nan 0.000 0.428 151 I N 0.867 121.189 120.570 -0.414 0.000 2.179 151 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 151 I C 2.210 178.209 176.117 -0.197 0.000 1.088 151 I CA 1.224 62.232 61.300 -0.487 0.000 1.357 151 I CB -0.340 37.288 38.000 -0.621 0.000 1.051 151 I HN 0.185 nan 8.210 nan 0.000 0.409 152 Q N 0.676 120.398 119.800 -0.130 0.000 2.135 152 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 152 Q C 2.308 178.285 176.000 -0.039 0.000 0.981 152 Q CA 1.938 57.703 55.803 -0.062 0.000 0.856 152 Q CB -0.184 28.530 28.738 -0.041 0.000 0.902 152 Q HN 0.563 nan 8.270 nan 0.000 0.425 153 R N -0.043 120.438 120.500 -0.032 0.000 2.115 153 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 153 R C 1.944 178.244 176.300 -0.001 0.000 1.111 153 R CA 1.051 57.146 56.100 -0.009 0.000 0.976 153 R CB -0.427 29.874 30.300 0.002 0.000 0.870 153 R HN 0.180 nan 8.270 nan 0.000 0.445 154 L N 0.735 121.955 121.223 -0.006 0.000 2.044 154 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 154 L C 2.448 179.328 176.870 0.017 0.000 1.075 154 L CA 0.717 55.568 54.840 0.017 0.000 0.747 154 L CB -0.301 41.776 42.059 0.031 0.000 0.903 154 L HN 0.012 nan 8.230 nan 0.000 0.435 155 V N 0.119 120.031 119.914 -0.003 0.000 2.626 155 V HA -0.154 3.966 4.120 -0.000 0.000 0.252 155 V C 2.483 178.583 176.094 0.011 0.000 1.067 155 V CA 1.799 64.103 62.300 0.008 0.000 1.081 155 V CB -0.702 31.115 31.823 -0.010 0.000 0.686 155 V HN 0.570 nan 8.190 nan 0.000 0.468 156 G N -0.895 107.908 108.800 0.005 0.000 2.408 156 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 156 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 156 G C 1.797 176.705 174.900 0.013 0.000 1.150 156 G CA 1.100 46.204 45.100 0.008 0.000 0.776 156 G HN 0.517 nan 8.290 nan 0.000 0.542 157 S N -0.529 115.180 115.700 0.016 0.000 2.343 157 S HA 0.049 4.519 4.470 -0.000 0.000 0.212 157 S C 0.885 175.499 174.600 0.022 0.000 1.033 157 S CA 0.813 59.024 58.200 0.019 0.000 1.004 157 S CB -0.035 63.178 63.200 0.022 0.000 0.977 157 S HN 0.258 nan 8.310 nan 0.000 0.427 158 Q N -0.857 118.960 119.800 0.029 0.000 2.350 158 Q HA 0.557 4.897 4.340 -0.000 0.000 0.255 158 Q C 0.179 176.204 176.000 0.042 0.000 0.951 158 Q CA -0.209 55.614 55.803 0.033 0.000 0.751 158 Q CB 1.708 30.467 28.738 0.034 0.000 1.296 158 Q HN 0.291 nan 8.270 nan 0.000 0.453 159 A N 2.558 125.403 122.820 0.040 0.000 1.902 159 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 159 A C 1.638 179.264 177.584 0.069 0.000 1.181 159 A CA 2.271 54.337 52.037 0.050 0.000 0.623 159 A CB -0.480 18.547 19.000 0.045 0.000 0.818 159 A HN 0.761 nan 8.150 nan 0.000 0.443 160 G N -0.499 108.341 108.800 0.066 0.000 2.404 160 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.214 160 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.214 160 G C 1.539 176.506 174.900 0.112 0.000 1.189 160 G CA 1.016 46.164 45.100 0.080 0.000 0.789 160 G HN 0.429 nan 8.290 nan 0.000 0.533 161 L N 1.346 122.624 121.223 0.091 0.000 2.042 161 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 161 L C 2.913 179.880 176.870 0.160 0.000 1.076 161 L CA 2.204 57.119 54.840 0.125 0.000 0.749 161 L CB -0.728 41.379 42.059 0.080 0.000 0.893 161 L HN 0.219 nan 8.230 nan 0.000 0.432 162 G N -1.350 107.518 108.800 0.114 0.000 2.459 162 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 162 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 162 G C 1.455 176.438 174.900 0.138 0.000 1.183 162 G CA 0.875 46.038 45.100 0.105 0.000 0.776 162 G HN 0.488 nan 8.290 nan 0.000 0.552 163 E N -0.705 119.580 120.200 0.141 0.000 2.085 163 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 163 E C 2.110 178.831 176.600 0.201 0.000 0.994 163 E CA 1.131 57.632 56.400 0.168 0.000 0.801 163 E CB -0.267 29.536 29.700 0.172 0.000 0.743 163 E HN 0.573 nan 8.360 nan 0.000 0.453 164 Y N 1.388 121.740 120.300 0.087 0.000 2.114 164 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 164 Y C 2.010 177.944 175.900 0.056 0.000 1.143 164 Y CA 1.503 59.643 58.100 0.066 0.000 1.135 164 Y CB -0.292 38.197 38.460 0.049 0.000 0.980 164 Y HN -0.057 nan 8.280 nan 0.000 0.499 165 L N -1.202 120.039 121.223 0.029 0.000 2.141 165 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 165 L C 2.290 179.119 176.870 -0.067 0.000 1.094 165 L CA 1.193 55.996 54.840 -0.063 0.000 0.763 165 L CB -0.684 41.419 42.059 0.073 0.000 0.908 165 L HN 0.285 nan 8.230 nan 0.000 0.437 166 F N 1.037 120.922 119.950 -0.110 0.000 2.102 166 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 166 F C 2.657 178.340 175.800 -0.195 0.000 1.105 166 F CA 1.792 59.711 58.000 -0.136 0.000 1.239 166 F CB -0.198 38.727 39.000 -0.125 0.000 0.991 166 F HN 0.055 nan 8.300 nan 0.000 0.474 167 E N 0.307 120.373 120.200 -0.224 0.000 2.077 167 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 167 E C 2.374 178.761 176.600 -0.355 0.000 0.989 167 E CA 1.057 57.267 56.400 -0.317 0.000 0.800 167 E CB -0.164 29.444 29.700 -0.153 0.000 0.746 167 E HN 0.205 nan 8.360 nan 0.000 0.452 168 R N 0.121 120.401 120.500 -0.367 0.000 2.066 168 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 168 R C 2.373 178.617 176.300 -0.093 0.000 1.131 168 R CA 1.205 57.126 56.100 -0.298 0.000 0.955 168 R CB -0.356 29.645 30.300 -0.499 0.000 0.851 168 R HN 0.238 nan 8.270 nan 0.000 0.432 169 L N -1.459 119.668 121.223 -0.161 0.000 2.556 169 L HA 0.170 4.510 4.340 -0.000 0.000 0.226 169 L C 1.261 178.034 176.870 -0.161 0.000 1.089 169 L CA 0.541 55.322 54.840 -0.099 0.000 0.864 169 L CB 0.253 42.238 42.059 -0.124 0.000 1.067 169 L HN 0.167 nan 8.230 nan 0.000 0.477 170 T N -0.654 113.662 114.554 -0.396 0.000 3.087 170 T HA 0.098 4.448 4.350 -0.000 0.000 0.237 170 T C 1.596 175.973 174.700 -0.537 0.000 0.990 170 T CA 0.251 62.048 62.100 -0.505 0.000 1.160 170 T CB 0.273 68.590 68.868 -0.917 0.000 0.923 170 T HN -0.074 nan 8.240 nan 0.000 0.442 171 L N 1.286 122.075 121.223 -0.723 0.000 2.179 171 L HA 0.299 4.639 4.340 -0.000 0.000 0.208 171 L C 1.928 178.596 176.870 -0.337 0.000 1.096 171 L CA 1.521 56.046 54.840 -0.524 0.000 0.779 171 L CB -0.556 41.154 42.059 -0.582 0.000 0.922 171 L HN 0.110 nan 8.230 nan 0.000 0.443 172 K N -1.330 118.870 120.400 -0.333 0.000 2.476 172 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 172 K C -0.105 176.099 176.600 -0.660 0.000 1.025 172 K CA 0.256 56.300 56.287 -0.406 0.000 1.138 172 K CB 0.002 32.273 32.500 -0.380 0.000 0.860 172 K HN 0.380 nan 8.250 nan 0.000 0.515 173 H N -1.241 117.723 119.070 -0.176 0.000 3.192 173 H HA 0.157 4.713 4.556 -0.000 0.000 0.247 173 H C -1.408 173.851 175.328 -0.115 0.000 1.203 173 H CA -0.485 55.484 56.048 -0.132 0.000 0.973 173 H CB 0.680 30.363 29.762 -0.131 0.000 2.500 173 H HN 0.222 nan 8.280 nan 0.000 0.678 174 D N 0.000 120.360 120.400 -0.066 0.000 6.856 174 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 174 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 174 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683