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 3cl3_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATYEVLCEVA RKLGTDDREV VLFLLNVFIP QPTLAQLIGA LRALKEEGRL DATA SEQUENCE TFPLLAECLF RAGRRDLLRD LLHLDPRFLE RHLAGTMSYF SPYQLTVLHV DATA SEQUENCE DGELCARDIR SLIFLSKDTI GSRSTPQTFL HWVYCMENLD LLGPTDVDAL DATA SEQUENCE MSMLRSLSRV DLQRQVQTLM GL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.661 177.584 0.129 0.000 1.274 2 A CA 0.000 52.095 52.037 0.096 0.000 0.836 2 A CB 0.000 19.044 19.000 0.073 0.000 0.831 3 T N -0.196 114.468 114.554 0.182 0.000 2.851 3 T HA 0.017 4.368 4.350 0.001 0.000 0.262 3 T C 1.575 176.353 174.700 0.129 0.000 1.043 3 T CA 1.806 63.986 62.100 0.134 0.000 1.140 3 T CB -0.417 68.506 68.868 0.092 0.000 0.872 3 T HN 0.393 nan 8.240 nan 0.000 0.446 4 Y N 1.983 122.304 120.300 0.034 0.000 2.483 4 Y HA -0.021 4.529 4.550 0.001 0.000 0.291 4 Y C 2.484 178.403 175.900 0.030 0.000 1.143 4 Y CA 0.152 58.270 58.100 0.030 0.000 1.289 4 Y CB -0.383 38.089 38.460 0.020 0.000 0.983 4 Y HN 0.293 nan 8.280 nan 0.000 0.556 5 E N 0.423 120.733 120.200 0.184 0.000 2.153 5 E HA -0.140 4.210 4.350 0.001 0.000 0.194 5 E C 1.934 178.586 176.600 0.087 0.000 0.988 5 E CA 1.480 57.947 56.400 0.113 0.000 0.811 5 E CB -0.016 29.739 29.700 0.092 0.000 0.746 5 E HN 0.352 nan 8.360 nan 0.000 0.466 6 V N 1.261 121.226 119.914 0.086 0.000 2.346 6 V HA -0.214 3.906 4.120 0.001 0.000 0.244 6 V C 2.596 178.718 176.094 0.045 0.000 1.037 6 V CA 1.247 63.590 62.300 0.072 0.000 1.029 6 V CB -0.620 31.263 31.823 0.100 0.000 0.663 6 V HN 0.215 nan 8.190 nan 0.000 0.454 7 L N -0.152 121.085 121.223 0.023 0.000 2.127 7 L HA -0.194 4.146 4.340 0.001 0.000 0.211 7 L C 2.343 179.223 176.870 0.017 0.000 1.089 7 L CA 1.975 56.811 54.840 -0.007 0.000 0.757 7 L CB -0.690 41.326 42.059 -0.072 0.000 0.899 7 L HN 0.388 nan 8.230 nan 0.000 0.434 8 C N -1.228 118.099 119.300 0.044 0.000 2.508 8 C HA -0.081 4.379 4.460 0.001 0.000 0.280 8 C C 2.607 177.614 174.990 0.028 0.000 1.262 8 C CA 0.248 59.291 59.018 0.042 0.000 1.706 8 C CB -0.773 27.002 27.740 0.058 0.000 2.078 8 C HN 0.502 nan 8.230 nan 0.000 0.480 9 E N 0.732 120.952 120.200 0.033 0.000 2.233 9 E HA -0.170 4.180 4.350 0.001 0.000 0.199 9 E C 2.128 178.736 176.600 0.013 0.000 1.004 9 E CA 1.130 57.544 56.400 0.024 0.000 0.819 9 E CB -0.248 29.469 29.700 0.029 0.000 0.738 9 E HN 0.514 nan 8.360 nan 0.000 0.478 10 V N 0.774 120.694 119.914 0.010 0.000 2.302 10 V HA -0.183 3.937 4.120 0.001 0.000 0.243 10 V C 2.450 178.543 176.094 -0.003 0.000 1.036 10 V CA 1.591 63.890 62.300 -0.001 0.000 1.020 10 V CB -0.852 30.967 31.823 -0.007 0.000 0.657 10 V HN 0.252 nan 8.190 nan 0.000 0.453 11 A N 1.487 124.306 122.820 -0.001 0.000 1.917 11 A HA -0.263 4.057 4.320 0.001 0.000 0.219 11 A C 2.236 179.817 177.584 -0.004 0.000 1.182 11 A CA 2.245 54.279 52.037 -0.005 0.000 0.633 11 A CB -0.562 18.436 19.000 -0.003 0.000 0.819 11 A HN 0.722 nan 8.150 nan 0.000 0.448 12 R N -1.663 118.838 120.500 0.002 0.000 2.319 12 R HA 0.186 4.526 4.340 0.001 0.000 0.204 12 R C 0.883 177.184 176.300 0.001 0.000 0.954 12 R CA 0.665 56.767 56.100 0.002 0.000 1.066 12 R CB 0.079 30.383 30.300 0.007 0.000 0.991 12 R HN 0.158 nan 8.270 nan 0.000 0.486 13 K N 0.211 120.611 120.400 -0.000 0.000 2.402 13 K HA 0.127 4.447 4.320 0.001 0.000 0.204 13 K C 0.541 177.139 176.600 -0.003 0.000 1.056 13 K CA -0.258 56.029 56.287 -0.001 0.000 1.069 13 K CB 0.403 32.903 32.500 -0.000 0.000 0.888 13 K HN 0.075 nan 8.250 nan 0.000 0.546 14 L N 0.512 121.731 121.223 -0.005 0.000 2.008 14 L HA 0.077 4.417 4.340 0.001 0.000 0.236 14 L C 0.882 177.749 176.870 -0.006 0.000 1.082 14 L CA 1.442 56.277 54.840 -0.007 0.000 1.932 14 L CB -0.677 41.376 42.059 -0.011 0.000 1.627 14 L HN 0.251 nan 8.230 nan 0.000 0.843 15 G N -3.756 105.040 108.800 -0.007 0.000 2.596 15 G HA2 0.364 4.324 3.960 0.001 0.000 0.296 15 G HA3 0.364 4.324 3.960 0.001 0.000 0.296 15 G C 0.226 175.123 174.900 -0.005 0.000 1.513 15 G CA 0.156 45.254 45.100 -0.004 0.000 0.851 15 G HN 0.338 nan 8.290 nan 0.000 0.548 16 T N 0.218 114.771 114.554 -0.002 0.000 2.737 16 T HA -0.123 4.227 4.350 0.001 0.000 0.269 16 T C 1.501 176.203 174.700 0.003 0.000 1.040 16 T CA 1.913 64.012 62.100 -0.002 0.000 1.142 16 T CB -0.022 68.849 68.868 0.005 0.000 0.861 16 T HN 0.454 nan 8.240 nan 0.000 0.456 17 D N 0.916 121.323 120.400 0.012 0.000 2.149 17 D HA -0.043 4.597 4.640 0.001 0.000 0.206 17 D C 1.987 178.301 176.300 0.023 0.000 0.967 17 D CA 0.687 54.703 54.000 0.025 0.000 0.848 17 D CB -0.301 40.517 40.800 0.030 0.000 0.998 17 D HN 0.269 nan 8.370 nan 0.000 0.474 18 D N 1.175 121.581 120.400 0.010 0.000 2.172 18 D HA -0.187 4.454 4.640 0.001 0.000 0.196 18 D C 2.074 178.377 176.300 0.005 0.000 0.999 18 D CA 0.779 54.783 54.000 0.007 0.000 0.856 18 D CB -0.148 40.651 40.800 -0.002 0.000 0.934 18 D HN 0.297 nan 8.370 nan 0.000 0.453 19 R N 0.688 121.181 120.500 -0.012 0.000 2.091 19 R HA -0.119 4.222 4.340 0.001 0.000 0.238 19 R C 2.245 178.518 176.300 -0.045 0.000 1.136 19 R CA 1.001 57.078 56.100 -0.039 0.000 0.959 19 R CB -0.251 30.010 30.300 -0.064 0.000 0.856 19 R HN 0.362 nan 8.270 nan 0.000 0.437 20 E N 0.241 120.432 120.200 -0.015 0.000 2.072 20 E HA -0.105 4.245 4.350 0.001 0.000 0.190 20 E C 2.130 178.871 176.600 0.236 0.000 0.982 20 E CA 0.907 57.351 56.400 0.072 0.000 0.803 20 E CB 0.118 29.926 29.700 0.180 0.000 0.755 20 E HN 0.069 nan 8.360 nan 0.000 0.453 21 V N 0.860 120.859 119.914 0.141 0.000 2.233 21 V HA -0.273 3.847 4.120 0.001 0.000 0.247 21 V C 2.360 178.530 176.094 0.127 0.000 1.050 21 V CA 1.523 63.908 62.300 0.141 0.000 1.010 21 V CB -0.495 31.365 31.823 0.062 0.000 0.637 21 V HN 0.141 nan 8.190 nan 0.000 0.444 22 V N -0.230 119.715 119.914 0.052 0.000 2.252 22 V HA -0.302 3.818 4.120 0.001 0.000 0.249 22 V C 2.320 178.428 176.094 0.023 0.000 1.056 22 V CA 2.289 64.596 62.300 0.013 0.000 1.022 22 V CB -0.563 31.259 31.823 -0.001 0.000 0.641 22 V HN 0.458 nan 8.190 nan 0.000 0.445 23 L N -1.323 119.925 121.223 0.041 0.000 2.191 23 L HA -0.182 4.158 4.340 0.001 0.000 0.212 23 L C 2.357 179.326 176.870 0.165 0.000 1.103 23 L CA 1.565 56.428 54.840 0.039 0.000 0.769 23 L CB -0.590 41.418 42.059 -0.085 0.000 0.908 23 L HN 0.418 nan 8.230 nan 0.000 0.438 24 F N 0.879 120.917 119.950 0.146 0.000 2.113 24 F HA -0.176 4.351 4.527 0.001 0.000 0.297 24 F C 2.140 177.918 175.800 -0.038 0.000 1.103 24 F CA 1.398 59.454 58.000 0.093 0.000 1.248 24 F CB -0.334 38.655 39.000 -0.018 0.000 0.999 24 F HN -0.135 nan 8.300 nan 0.000 0.475 25 L N 0.041 121.072 121.223 -0.321 0.000 2.191 25 L HA -0.172 4.169 4.340 0.001 0.000 0.212 25 L C 1.693 178.420 176.870 -0.239 0.000 1.103 25 L CA 0.833 55.339 54.840 -0.558 0.000 0.769 25 L CB -0.501 41.178 42.059 -0.634 0.000 0.908 25 L HN 0.202 nan 8.230 nan 0.000 0.438 26 L N -0.665 120.497 121.223 -0.102 0.000 2.685 26 L HA 0.115 4.456 4.340 0.001 0.000 0.233 26 L C 0.504 177.359 176.870 -0.025 0.000 1.173 26 L CA -0.195 54.643 54.840 -0.004 0.000 0.961 26 L CB -0.524 41.541 42.059 0.009 0.000 1.217 26 L HN 0.314 nan 8.230 nan 0.000 0.478 27 N N 0.376 119.022 118.700 -0.091 0.000 2.708 27 N HA -0.187 4.553 4.740 0.001 0.000 0.249 27 N C -0.913 174.602 175.510 0.010 0.000 1.097 27 N CA 0.525 53.547 53.050 -0.047 0.000 0.710 27 N CB -0.539 37.941 38.487 -0.012 0.000 1.032 27 N HN 0.099 nan 8.380 nan 0.000 0.551 28 V N 1.460 121.387 119.914 0.023 0.000 2.658 28 V HA 0.308 4.428 4.120 0.001 0.000 0.259 28 V C -0.491 175.616 176.094 0.022 0.000 0.933 28 V CA -0.702 61.610 62.300 0.020 0.000 0.871 28 V CB 0.162 31.980 31.823 -0.007 0.000 1.062 28 V HN 0.230 nan 8.190 nan 0.000 0.479 29 F N 4.244 124.084 119.950 -0.183 0.000 2.379 29 F HA 0.760 5.287 4.527 0.001 0.000 0.332 29 F C -0.012 175.525 175.800 -0.438 0.000 1.096 29 F CA -0.784 57.022 58.000 -0.324 0.000 1.105 29 F CB 1.153 39.863 39.000 -0.482 0.000 1.189 29 F HN 0.257 nan 8.300 nan 0.000 0.515 30 I N 6.011 125.841 120.570 -1.233 0.000 2.599 30 I HA 0.206 4.376 4.170 0.001 0.000 0.285 30 I C -2.571 172.928 176.117 -1.031 0.000 1.168 30 I CA -1.929 58.868 61.300 -0.838 0.000 1.060 30 I CB 2.056 39.787 38.000 -0.448 0.000 1.249 30 I HN 0.374 nan 8.210 nan 0.000 0.442 31 P HA -0.000 nan 4.420 nan 0.000 0.261 31 P C -0.755 176.366 177.300 -0.298 0.000 1.183 31 P CA 0.169 62.944 63.100 -0.541 0.000 0.761 31 P CB 0.229 31.617 31.700 -0.520 0.000 0.785 32 Q N 0.988 120.673 119.800 -0.191 0.000 2.417 32 Q HA -0.197 4.144 4.340 0.001 0.000 0.368 32 Q C -1.846 174.083 176.000 -0.118 0.000 1.359 32 Q CA 0.517 56.266 55.803 -0.090 0.000 1.122 32 Q CB -1.747 26.998 28.738 0.012 0.000 1.295 32 Q HN 0.461 nan 8.270 nan 0.000 0.337 33 P HA 0.176 nan 4.420 nan 0.000 0.276 33 P C -0.359 176.889 177.300 -0.086 0.000 1.261 33 P CA -0.359 62.653 63.100 -0.146 0.000 0.800 33 P CB 1.050 32.630 31.700 -0.199 0.000 1.066 34 T N -4.121 110.393 114.554 -0.068 0.000 2.925 34 T HA 0.443 4.794 4.350 0.001 0.000 0.285 34 T C 1.950 176.627 174.700 -0.039 0.000 1.021 34 T CA -0.400 61.674 62.100 -0.043 0.000 1.042 34 T CB 0.475 69.325 68.868 -0.030 0.000 1.037 34 T HN 0.282 nan 8.240 nan 0.000 0.481 35 L N 0.833 122.041 121.223 -0.026 0.000 2.151 35 L HA 0.045 4.385 4.340 0.001 0.000 0.215 35 L C 3.071 179.931 176.870 -0.017 0.000 1.084 35 L CA 2.844 57.673 54.840 -0.019 0.000 0.764 35 L CB -2.350 39.703 42.059 -0.010 0.000 0.891 35 L HN 1.140 nan 8.230 nan 0.000 0.435 36 A N -1.246 121.564 122.820 -0.017 0.000 1.858 36 A HA -0.256 4.065 4.320 0.001 0.000 0.216 36 A C 2.263 179.835 177.584 -0.020 0.000 1.190 36 A CA 1.582 53.611 52.037 -0.013 0.000 0.617 36 A CB -0.582 18.411 19.000 -0.012 0.000 0.827 36 A HN 0.791 nan 8.150 nan 0.000 0.443 37 Q N -1.002 118.778 119.800 -0.034 0.000 2.119 37 Q HA -0.103 4.238 4.340 0.001 0.000 0.201 37 Q C 2.077 178.045 176.000 -0.054 0.000 0.972 37 Q CA 1.206 56.981 55.803 -0.047 0.000 0.847 37 Q CB -0.383 28.314 28.738 -0.068 0.000 0.903 37 Q HN 0.563 nan 8.270 nan 0.000 0.433 38 L N 1.187 122.377 121.223 -0.056 0.000 1.955 38 L HA -0.184 4.157 4.340 0.001 0.000 0.213 38 L C 2.064 178.915 176.870 -0.031 0.000 1.072 38 L CA 1.706 56.512 54.840 -0.056 0.000 0.755 38 L CB -0.616 41.413 42.059 -0.051 0.000 0.888 38 L HN 0.163 nan 8.230 nan 0.000 0.432 39 I N -0.252 120.309 120.570 -0.014 0.000 2.099 39 I HA -0.288 3.882 4.170 0.001 0.000 0.239 39 I C 2.549 178.674 176.117 0.014 0.000 1.066 39 I CA 1.581 62.885 61.300 0.007 0.000 1.324 39 I CB -1.364 36.648 38.000 0.020 0.000 1.037 39 I HN 0.487 nan 8.210 nan 0.000 0.401 40 G N 0.473 109.278 108.800 0.008 0.000 2.545 40 G HA2 -0.325 3.636 3.960 0.001 0.000 0.222 40 G HA3 -0.325 3.636 3.960 0.001 0.000 0.222 40 G C 1.773 176.678 174.900 0.008 0.000 1.126 40 G CA 1.174 46.281 45.100 0.012 0.000 0.754 40 G HN 0.550 nan 8.290 nan 0.000 0.583 41 A N 0.383 123.196 122.820 -0.011 0.000 1.854 41 A HA 0.207 4.527 4.320 0.001 0.000 0.214 41 A C 2.465 180.044 177.584 -0.009 0.000 1.192 41 A CA 1.207 53.233 52.037 -0.017 0.000 0.611 41 A CB -0.402 18.572 19.000 -0.043 0.000 0.832 41 A HN 0.333 nan 8.150 nan 0.000 0.442 42 L N -1.075 120.140 121.223 -0.012 0.000 2.017 42 L HA -0.186 4.155 4.340 0.001 0.000 0.208 42 L C 2.831 179.696 176.870 -0.008 0.000 1.073 42 L CA 1.742 56.572 54.840 -0.018 0.000 0.745 42 L CB -0.554 41.491 42.059 -0.024 0.000 0.894 42 L HN 0.407 nan 8.230 nan 0.000 0.432 43 R N 0.185 120.703 120.500 0.030 0.000 2.103 43 R HA -0.199 4.141 4.340 0.001 0.000 0.242 43 R C 2.234 178.598 176.300 0.106 0.000 1.142 43 R CA 1.579 57.741 56.100 0.103 0.000 0.960 43 R CB -0.247 30.153 30.300 0.168 0.000 0.858 43 R HN 0.389 nan 8.270 nan 0.000 0.439 44 A N 0.304 123.161 122.820 0.061 0.000 2.121 44 A HA -0.050 4.270 4.320 0.001 0.000 0.218 44 A C 2.020 179.625 177.584 0.035 0.000 1.154 44 A CA 0.758 52.826 52.037 0.052 0.000 0.679 44 A CB -0.178 18.840 19.000 0.030 0.000 0.795 44 A HN 0.284 nan 8.150 nan 0.000 0.458 45 L N -1.127 120.104 121.223 0.013 0.000 2.162 45 L HA -0.072 4.268 4.340 0.001 0.000 0.205 45 L C 3.146 180.005 176.870 -0.018 0.000 1.086 45 L CA 1.249 56.085 54.840 -0.006 0.000 0.778 45 L CB -0.360 41.687 42.059 -0.020 0.000 0.928 45 L HN 0.476 nan 8.230 nan 0.000 0.446 46 K N 0.369 120.745 120.400 -0.040 0.000 2.155 46 K HA -0.114 4.207 4.320 0.001 0.000 0.203 46 K C 1.594 178.202 176.600 0.013 0.000 1.052 46 K CA 1.102 57.335 56.287 -0.090 0.000 0.948 46 K CB -0.651 31.658 32.500 -0.318 0.000 0.728 46 K HN 0.427 nan 8.250 nan 0.000 0.448 47 E N -0.137 120.124 120.200 0.100 0.000 2.505 47 E HA -0.041 4.309 4.350 0.001 0.000 0.197 47 E C 0.553 177.197 176.600 0.073 0.000 1.111 47 E CA 0.220 56.705 56.400 0.141 0.000 0.887 47 E CB 0.264 30.058 29.700 0.158 0.000 0.913 47 E HN 0.575 nan 8.360 nan 0.000 0.517 48 E N -0.785 119.440 120.200 0.042 0.000 2.743 48 E HA 0.070 4.421 4.350 0.001 0.000 0.222 48 E C 0.592 177.199 176.600 0.013 0.000 0.959 48 E CA 0.209 56.625 56.400 0.026 0.000 1.198 48 E CB 1.081 30.793 29.700 0.020 0.000 1.100 48 E HN 0.307 nan 8.360 nan 0.000 0.518 49 G N 2.419 111.224 108.800 0.008 0.000 2.166 49 G HA2 -0.337 3.624 3.960 0.001 0.000 0.260 49 G HA3 -0.337 3.624 3.960 0.001 0.000 0.260 49 G C 0.843 175.729 174.900 -0.023 0.000 0.986 49 G CA 0.559 45.656 45.100 -0.005 0.000 0.683 49 G HN 0.224 nan 8.290 nan 0.000 0.527 50 R N -0.718 119.766 120.500 -0.026 0.000 2.391 50 R HA 0.388 4.729 4.340 0.001 0.000 0.249 50 R C 0.583 176.844 176.300 -0.065 0.000 0.957 50 R CA 0.003 56.079 56.100 -0.041 0.000 1.093 50 R CB 0.355 30.641 30.300 -0.024 0.000 1.156 50 R HN 0.415 nan 8.270 nan 0.000 0.526 51 L N 1.906 123.088 121.223 -0.068 0.000 2.480 51 L HA 0.182 4.522 4.340 0.001 0.000 0.253 51 L C -0.282 176.542 176.870 -0.077 0.000 1.324 51 L CA -0.334 54.456 54.840 -0.083 0.000 0.916 51 L CB 1.431 43.447 42.059 -0.072 0.000 1.160 51 L HN 0.026 nan 8.230 nan 0.000 0.503 52 T N -1.977 112.515 114.554 -0.102 0.000 2.897 52 T HA 0.109 4.460 4.350 0.001 0.000 0.294 52 T C 1.171 175.880 174.700 0.014 0.000 1.004 52 T CA -0.320 61.754 62.100 -0.043 0.000 1.106 52 T CB 0.932 69.754 68.868 -0.077 0.000 0.949 52 T HN 0.331 nan 8.240 nan 0.000 0.520 53 F N 4.255 124.165 119.950 -0.066 0.000 2.082 53 F HA -0.035 4.492 4.527 0.001 0.000 0.298 53 F C -0.942 174.849 175.800 -0.015 0.000 1.091 53 F CA 1.711 59.692 58.000 -0.032 0.000 1.230 53 F CB -1.415 37.581 39.000 -0.007 0.000 0.983 53 F HN 0.543 nan 8.300 nan 0.000 0.485 54 P HA -0.208 nan 4.420 nan 0.000 0.216 54 P C 2.205 179.498 177.300 -0.012 0.000 1.150 54 P CA 1.546 64.711 63.100 0.110 0.000 0.843 54 P CB -0.092 31.756 31.700 0.246 0.000 0.787 55 L N -0.763 120.302 121.223 -0.262 0.000 1.993 55 L HA -0.111 4.229 4.340 0.001 0.000 0.206 55 L C 2.228 179.040 176.870 -0.096 0.000 1.074 55 L CA 1.346 55.975 54.840 -0.352 0.000 0.746 55 L CB -1.054 40.716 42.059 -0.481 0.000 0.896 55 L HN -0.060 nan 8.230 nan 0.000 0.435 56 L N 0.133 121.281 121.223 -0.125 0.000 2.151 56 L HA -0.286 4.055 4.340 0.001 0.000 0.215 56 L C 2.471 179.265 176.870 -0.127 0.000 1.084 56 L CA 2.104 56.880 54.840 -0.106 0.000 0.764 56 L CB -0.771 41.200 42.059 -0.147 0.000 0.891 56 L HN 0.427 nan 8.230 nan 0.000 0.435 57 A N -0.501 122.194 122.820 -0.208 0.000 1.854 57 A HA -0.245 4.075 4.320 0.001 0.000 0.214 57 A C 2.214 179.832 177.584 0.056 0.000 1.192 57 A CA 1.432 53.367 52.037 -0.171 0.000 0.611 57 A CB -0.590 18.254 19.000 -0.260 0.000 0.832 57 A HN 0.558 nan 8.150 nan 0.000 0.442 58 E N -0.729 119.559 120.200 0.146 0.000 2.150 58 E HA -0.185 4.166 4.350 0.001 0.000 0.193 58 E C 1.997 178.848 176.600 0.420 0.000 0.985 58 E CA 1.079 57.671 56.400 0.321 0.000 0.814 58 E CB -0.266 29.630 29.700 0.327 0.000 0.752 58 E HN 0.594 nan 8.360 nan 0.000 0.466 59 C N 0.410 119.929 119.300 0.365 0.000 2.367 59 C HA -0.197 4.264 4.460 0.001 0.000 0.276 59 C C 2.603 177.675 174.990 0.136 0.000 1.195 59 C CA 1.041 60.214 59.018 0.258 0.000 1.756 59 C CB -1.057 26.777 27.740 0.158 0.000 2.046 59 C HN 0.481 nan 8.230 nan 0.000 0.453 60 L N -0.703 120.584 121.223 0.106 0.000 2.083 60 L HA -0.140 4.200 4.340 0.001 0.000 0.209 60 L C 2.388 179.331 176.870 0.122 0.000 1.083 60 L CA 1.568 56.453 54.840 0.075 0.000 0.752 60 L CB -0.831 41.252 42.059 0.041 0.000 0.899 60 L HN 0.337 nan 8.230 nan 0.000 0.433 61 F N 0.900 120.877 119.950 0.045 0.000 2.134 61 F HA -0.163 4.364 4.527 0.000 0.000 0.299 61 F C 2.703 178.540 175.800 0.062 0.000 1.097 61 F CA 1.347 59.379 58.000 0.053 0.000 1.264 61 F CB -0.149 38.891 39.000 0.066 0.000 1.001 61 F HN -0.105 nan 8.300 nan 0.000 0.479 62 R N 0.606 121.179 120.500 0.122 0.000 2.092 62 R HA 0.015 4.355 4.340 0.001 0.000 0.231 62 R C 2.199 178.452 176.300 -0.078 0.000 1.119 62 R CA 1.129 57.231 56.100 0.003 0.000 0.970 62 R CB -1.644 28.691 30.300 0.059 0.000 0.864 62 R HN 0.346 nan 8.270 nan 0.000 0.440 63 A N 0.223 123.018 122.820 -0.041 0.000 2.239 63 A HA 0.177 4.497 4.320 0.001 0.000 0.209 63 A C 1.362 178.903 177.584 -0.071 0.000 1.171 63 A CA 0.955 52.967 52.037 -0.041 0.000 0.768 63 A CB -0.554 18.439 19.000 -0.013 0.000 0.790 63 A HN 0.452 nan 8.150 nan 0.000 0.478 64 G N -0.833 107.880 108.800 -0.146 0.000 2.168 64 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 64 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 64 G C 0.447 175.292 174.900 -0.091 0.000 0.997 64 G CA 0.401 45.399 45.100 -0.170 0.000 0.708 64 G HN 0.409 nan 8.290 nan 0.000 0.520 65 R N 0.026 120.498 120.500 -0.046 0.000 4.518 65 R HA 0.321 4.661 4.340 0.001 0.000 0.243 65 R C 1.765 178.079 176.300 0.024 0.000 1.720 65 R CA -0.461 55.634 56.100 -0.009 0.000 1.526 65 R CB -0.379 29.920 30.300 -0.002 0.000 1.425 65 R HN 0.483 nan 8.270 nan 0.000 0.787 66 R N 0.886 121.404 120.500 0.030 0.000 2.211 66 R HA -0.170 4.170 4.340 0.001 0.000 0.240 66 R C 1.488 177.829 176.300 0.068 0.000 1.144 66 R CA 1.916 58.073 56.100 0.095 0.000 0.992 66 R CB 0.089 30.447 30.300 0.096 0.000 0.869 66 R HN 0.509 nan 8.270 nan 0.000 0.462 67 D N 0.417 120.838 120.400 0.035 0.000 2.103 67 D HA -0.186 4.455 4.640 0.001 0.000 0.199 67 D C 1.676 177.981 176.300 0.009 0.000 0.978 67 D CA 1.022 55.035 54.000 0.022 0.000 0.829 67 D CB -0.377 40.430 40.800 0.012 0.000 0.981 67 D HN 0.274 nan 8.370 nan 0.000 0.464 68 L N 0.059 121.285 121.223 0.005 0.000 2.456 68 L HA 0.001 4.341 4.340 0.001 0.000 0.224 68 L C 2.618 179.473 176.870 -0.025 0.000 1.148 68 L CA 0.158 54.990 54.840 -0.014 0.000 0.825 68 L CB -0.232 41.821 42.059 -0.011 0.000 0.937 68 L HN 0.029 nan 8.230 nan 0.000 0.450 69 L N 0.043 121.271 121.223 0.007 0.000 2.068 69 L HA -0.099 4.241 4.340 0.001 0.000 0.204 69 L C 2.503 179.374 176.870 0.003 0.000 1.076 69 L CA 0.952 55.801 54.840 0.015 0.000 0.753 69 L CB -0.279 41.829 42.059 0.082 0.000 0.910 69 L HN 0.345 nan 8.230 nan 0.000 0.439 70 R N -1.165 119.345 120.500 0.017 0.000 2.335 70 R HA 0.031 4.371 4.340 0.001 0.000 0.223 70 R C 0.053 176.324 176.300 -0.048 0.000 0.940 70 R CA 0.637 56.747 56.100 0.017 0.000 1.086 70 R CB 0.036 30.368 30.300 0.053 0.000 1.073 70 R HN 0.242 nan 8.270 nan 0.000 0.504 71 D N -0.441 119.885 120.400 -0.123 0.000 2.331 71 D HA 0.167 4.807 4.640 0.001 0.000 0.300 71 D C 1.415 177.534 176.300 -0.301 0.000 1.090 71 D CA 0.173 54.082 54.000 -0.152 0.000 0.905 71 D CB 0.547 41.313 40.800 -0.057 0.000 1.600 71 D HN 0.111 nan 8.370 nan 0.000 0.511 72 L N -0.185 120.879 121.223 -0.266 0.000 2.547 72 L HA 0.289 4.630 4.340 0.001 0.000 0.218 72 L C 1.633 178.387 176.870 -0.194 0.000 1.048 72 L CA 0.296 55.009 54.840 -0.211 0.000 0.859 72 L CB 0.410 42.431 42.059 -0.064 0.000 1.128 72 L HN -0.041 nan 8.230 nan 0.000 0.483 73 L N -1.385 119.763 121.223 -0.124 0.000 2.463 73 L HA 0.165 4.506 4.340 0.001 0.000 0.219 73 L C 0.254 177.295 176.870 0.285 0.000 1.088 73 L CA 0.081 55.017 54.840 0.161 0.000 0.849 73 L CB -0.115 41.937 42.059 -0.013 0.000 1.012 73 L HN 0.334 nan 8.230 nan 0.000 0.468 74 H N -0.100 119.065 119.070 0.158 0.000 2.880 74 H HA -0.070 4.486 4.556 0.001 0.000 0.304 74 H C -0.336 175.069 175.328 0.128 0.000 1.259 74 H CA 0.342 56.463 56.048 0.122 0.000 1.153 74 H CB -2.063 27.760 29.762 0.100 0.000 1.395 74 H HN 0.249 nan 8.280 nan 0.000 0.420 75 L N 1.085 122.421 121.223 0.189 0.000 2.313 75 L HA 0.267 4.607 4.340 0.001 0.000 0.283 75 L C 0.848 177.819 176.870 0.168 0.000 1.013 75 L CA -0.607 54.351 54.840 0.195 0.000 0.816 75 L CB 1.915 44.094 42.059 0.200 0.000 1.236 75 L HN 0.040 nan 8.230 nan 0.000 0.419 76 D N 4.986 125.488 120.400 0.171 0.000 2.363 76 D HA 0.059 4.699 4.640 0.001 0.000 0.263 76 D C -1.702 174.714 176.300 0.194 0.000 1.258 76 D CA -1.440 52.655 54.000 0.159 0.000 0.907 76 D CB 1.749 42.629 40.800 0.134 0.000 1.107 76 D HN 0.237 nan 8.370 nan 0.000 0.495 77 P HA -0.197 nan 4.420 nan 0.000 0.218 77 P C 1.240 178.625 177.300 0.142 0.000 1.154 77 P CA 1.466 64.672 63.100 0.176 0.000 0.872 77 P CB 0.205 32.021 31.700 0.193 0.000 0.790 78 R N -2.110 118.477 120.500 0.145 0.000 2.091 78 R HA -0.156 4.184 4.340 0.001 0.000 0.238 78 R C 2.297 178.662 176.300 0.108 0.000 1.136 78 R CA 1.422 57.595 56.100 0.121 0.000 0.959 78 R CB -1.114 29.257 30.300 0.118 0.000 0.856 78 R HN 0.249 nan 8.270 nan 0.000 0.437 79 F N 1.474 121.424 119.950 0.001 0.000 2.084 79 F HA -0.122 4.405 4.527 0.001 0.000 0.296 79 F C 1.987 177.761 175.800 -0.043 0.000 1.111 79 F CA 1.248 59.240 58.000 -0.012 0.000 1.224 79 F CB -0.435 38.559 39.000 -0.011 0.000 0.991 79 F HN -0.100 nan 8.300 nan 0.000 0.471 80 L N 0.183 121.238 121.223 -0.281 0.000 2.265 80 L HA -0.204 4.136 4.340 0.001 0.000 0.215 80 L C 2.375 178.886 176.870 -0.599 0.000 1.117 80 L CA 1.663 56.211 54.840 -0.487 0.000 0.782 80 L CB -0.483 41.379 42.059 -0.328 0.000 0.914 80 L HN 0.382 nan 8.230 nan 0.000 0.441 81 E N -0.004 119.923 120.200 -0.455 0.000 2.015 81 E HA -0.240 4.111 4.350 0.001 0.000 0.191 81 E C 2.270 178.732 176.600 -0.229 0.000 0.991 81 E CA 1.028 57.213 56.400 -0.358 0.000 0.802 81 E CB 0.024 29.708 29.700 -0.027 0.000 0.759 81 E HN 0.353 nan 8.360 nan 0.000 0.447 82 R N -0.782 119.618 120.500 -0.168 0.000 2.120 82 R HA -0.173 4.168 4.340 0.001 0.000 0.234 82 R C 2.448 178.637 176.300 -0.185 0.000 1.123 82 R CA 1.570 57.595 56.100 -0.124 0.000 0.975 82 R CB -0.442 29.825 30.300 -0.055 0.000 0.866 82 R HN 0.364 nan 8.270 nan 0.000 0.446 83 H N 0.959 119.766 119.070 -0.439 0.000 2.276 83 H HA -0.020 4.536 4.556 0.001 0.000 0.301 83 H C 1.790 176.934 175.328 -0.308 0.000 1.073 83 H CA 1.569 57.349 56.048 -0.447 0.000 1.311 83 H CB -0.313 29.005 29.762 -0.740 0.000 1.379 83 H HN 0.029 nan 8.280 nan 0.000 0.494 84 L N 0.036 120.996 121.223 -0.437 0.000 2.447 84 L HA -0.098 4.243 4.340 0.001 0.000 0.225 84 L C 2.144 178.856 176.870 -0.265 0.000 1.148 84 L CA 0.766 55.374 54.840 -0.387 0.000 0.808 84 L CB -0.400 41.491 42.059 -0.281 0.000 0.928 84 L HN 0.475 nan 8.230 nan 0.000 0.448 85 A N -0.820 121.867 122.820 -0.223 0.000 2.275 85 A HA 0.252 4.572 4.320 0.001 0.000 0.212 85 A C 1.732 179.229 177.584 -0.144 0.000 1.201 85 A CA 0.739 52.696 52.037 -0.134 0.000 0.843 85 A CB -0.110 18.841 19.000 -0.081 0.000 0.873 85 A HN 0.355 nan 8.150 nan 0.000 0.492 86 G N -0.670 108.002 108.800 -0.213 0.000 3.863 86 G HA2 0.447 4.407 3.960 0.001 0.000 0.290 86 G HA3 0.447 4.407 3.960 0.001 0.000 0.290 86 G C 0.071 174.842 174.900 -0.215 0.000 1.018 86 G CA 0.623 45.618 45.100 -0.175 0.000 0.824 86 G HN 0.323 nan 8.290 nan 0.000 0.507 87 T N -0.425 113.965 114.554 -0.273 0.000 2.812 87 T HA 0.574 4.924 4.350 0.001 0.000 0.294 87 T C -0.599 173.959 174.700 -0.237 0.000 1.159 87 T CA -0.872 61.061 62.100 -0.278 0.000 1.008 87 T CB 1.837 70.454 68.868 -0.417 0.000 1.289 87 T HN -0.157 nan 8.240 nan 0.000 0.514 88 M N 2.025 121.486 119.600 -0.232 0.000 2.216 88 M HA 0.427 4.908 4.480 0.001 0.000 0.356 88 M C 0.685 176.813 176.300 -0.286 0.000 1.205 88 M CA -0.500 54.680 55.300 -0.200 0.000 1.122 88 M CB 1.127 33.631 32.600 -0.160 0.000 1.571 88 M HN 0.797 nan 8.290 nan 0.000 0.464 89 S N 1.598 117.174 115.700 -0.208 0.000 2.584 89 S HA 0.142 4.612 4.470 0.001 0.000 0.270 89 S C 0.733 175.126 174.600 -0.346 0.000 1.346 89 S CA -0.012 58.038 58.200 -0.250 0.000 1.018 89 S CB 0.370 63.547 63.200 -0.039 0.000 0.899 89 S HN 0.563 nan 8.310 nan 0.000 0.542 90 Y N 1.759 121.758 120.300 -0.501 0.000 2.561 90 Y HA 0.186 4.736 4.550 0.001 0.000 0.291 90 Y C 0.204 175.773 175.900 -0.550 0.000 1.141 90 Y CA 0.134 57.891 58.100 -0.572 0.000 1.303 90 Y CB 0.062 38.073 38.460 -0.748 0.000 1.015 90 Y HN 0.472 nan 8.280 nan 0.000 0.547 91 F N -0.760 119.260 119.950 0.117 0.000 2.458 91 F HA 0.357 4.885 4.527 0.000 0.000 0.330 91 F C 0.650 176.476 175.800 0.045 0.000 1.082 91 F CA -1.585 56.449 58.000 0.056 0.000 0.995 91 F CB 0.959 39.980 39.000 0.035 0.000 1.170 91 F HN -0.327 nan 8.300 nan 0.000 0.478 92 S N 1.072 116.919 115.700 0.245 0.000 2.603 92 S HA 0.245 4.715 4.470 0.001 0.000 0.268 92 S C -2.124 172.589 174.600 0.187 0.000 1.317 92 S CA -1.036 57.272 58.200 0.181 0.000 1.012 92 S CB 1.238 64.550 63.200 0.187 0.000 0.926 92 S HN 0.386 nan 8.310 nan 0.000 0.539 93 P HA -0.129 nan 4.420 nan 0.000 0.216 93 P C 1.145 178.560 177.300 0.191 0.000 1.150 93 P CA 1.015 64.203 63.100 0.146 0.000 0.837 93 P CB -0.166 31.605 31.700 0.118 0.000 0.786 94 Y N 1.285 121.647 120.300 0.104 0.000 2.036 94 Y HA -0.289 4.261 4.550 0.001 0.000 0.273 94 Y C 2.297 178.306 175.900 0.181 0.000 1.135 94 Y CA 1.751 59.927 58.100 0.126 0.000 1.106 94 Y CB -1.316 37.207 38.460 0.105 0.000 0.976 94 Y HN -0.030 nan 8.280 nan 0.000 0.483 95 Q N -0.049 119.755 119.800 0.007 0.000 2.029 95 Q HA -0.297 4.043 4.340 0.001 0.000 0.209 95 Q C 2.599 178.643 176.000 0.074 0.000 0.999 95 Q CA 2.730 58.512 55.803 -0.034 0.000 0.857 95 Q CB -1.073 27.607 28.738 -0.097 0.000 0.926 95 Q HN 0.587 nan 8.270 nan 0.000 0.415 96 L N 0.243 121.525 121.223 0.099 0.000 2.187 96 L HA -0.141 4.199 4.340 0.001 0.000 0.213 96 L C 2.479 179.417 176.870 0.113 0.000 1.100 96 L CA 2.573 57.480 54.840 0.112 0.000 0.765 96 L CB -1.914 40.228 42.059 0.139 0.000 0.904 96 L HN 0.297 nan 8.230 nan 0.000 0.437 97 T N -1.138 113.474 114.554 0.097 0.000 2.732 97 T HA -0.105 4.245 4.350 0.001 0.000 0.261 97 T C 2.082 176.867 174.700 0.142 0.000 1.040 97 T CA 1.528 63.704 62.100 0.126 0.000 1.145 97 T CB -0.263 68.679 68.868 0.125 0.000 0.866 97 T HN 0.391 nan 8.240 nan 0.000 0.427 98 V N 2.179 122.108 119.914 0.025 0.000 2.219 98 V HA -0.245 3.875 4.120 0.001 0.000 0.248 98 V C 3.169 179.319 176.094 0.094 0.000 1.053 98 V CA 2.389 64.688 62.300 -0.002 0.000 1.009 98 V CB -1.475 30.155 31.823 -0.322 0.000 0.636 98 V HN 0.601 nan 8.190 nan 0.000 0.445 99 L N -0.201 121.072 121.223 0.083 0.000 2.089 99 L HA -0.290 4.051 4.340 0.001 0.000 0.213 99 L C 2.533 179.468 176.870 0.108 0.000 1.079 99 L CA 3.351 58.242 54.840 0.085 0.000 0.758 99 L CB -2.085 40.029 42.059 0.092 0.000 0.891 99 L HN 0.722 nan 8.230 nan 0.000 0.433 100 H N -0.685 118.411 119.070 0.042 0.000 2.290 100 H HA -0.151 4.406 4.556 0.001 0.000 0.298 100 H C 2.093 177.423 175.328 0.002 0.000 1.087 100 H CA 2.396 58.457 56.048 0.021 0.000 1.291 100 H CB -0.344 29.433 29.762 0.025 0.000 1.369 100 H HN 0.238 nan 8.280 nan 0.000 0.492 101 V N 1.192 121.040 119.914 -0.109 0.000 2.261 101 V HA -0.274 3.846 4.120 0.001 0.000 0.246 101 V C 2.487 178.406 176.094 -0.292 0.000 1.047 101 V CA 2.185 64.328 62.300 -0.261 0.000 1.015 101 V CB -0.712 31.039 31.823 -0.120 0.000 0.642 101 V HN 0.674 nan 8.190 nan 0.000 0.446 102 D N 0.490 120.900 120.400 0.016 0.000 2.220 102 D HA -0.213 4.428 4.640 0.001 0.000 0.198 102 D C 1.939 178.216 176.300 -0.037 0.000 1.001 102 D CA 1.968 56.056 54.000 0.146 0.000 0.875 102 D CB -0.113 40.849 40.800 0.270 0.000 0.921 102 D HN 0.494 nan 8.370 nan 0.000 0.454 103 G N -0.513 108.232 108.800 -0.092 0.000 2.595 103 G HA2 -0.113 3.847 3.960 0.001 0.000 0.213 103 G HA3 -0.113 3.847 3.960 0.001 0.000 0.213 103 G C 1.636 176.443 174.900 -0.156 0.000 1.141 103 G CA 0.186 45.226 45.100 -0.100 0.000 0.806 103 G HN 0.187 nan 8.290 nan 0.000 0.530 104 E N 0.129 120.176 120.200 -0.254 0.000 2.072 104 E HA 0.104 4.454 4.350 0.001 0.000 0.190 104 E C 1.158 177.630 176.600 -0.213 0.000 0.982 104 E CA -0.220 56.030 56.400 -0.250 0.000 0.803 104 E CB -0.301 29.184 29.700 -0.359 0.000 0.755 104 E HN 0.314 nan 8.360 nan 0.000 0.453 105 L N 1.484 122.548 121.223 -0.265 0.000 2.615 105 L HA -0.090 4.250 4.340 0.001 0.000 0.284 105 L C 0.669 177.441 176.870 -0.164 0.000 1.237 105 L CA -0.361 54.330 54.840 -0.249 0.000 0.905 105 L CB -0.525 41.327 42.059 -0.345 0.000 1.149 105 L HN 0.303 nan 8.230 nan 0.000 0.499 106 C N 1.257 120.477 119.300 -0.134 0.000 2.328 106 C HA 0.732 5.192 4.460 0.001 0.000 0.378 106 C C 1.767 176.707 174.990 -0.084 0.000 1.249 106 C CA -0.280 58.681 59.018 -0.095 0.000 2.204 106 C CB 0.876 28.567 27.740 -0.081 0.000 2.218 106 C HN 0.975 nan 8.230 nan 0.000 0.564 107 A N 0.658 123.441 122.820 -0.062 0.000 1.873 107 A HA -0.225 4.095 4.320 0.001 0.000 0.218 107 A C 2.443 179.993 177.584 -0.057 0.000 1.193 107 A CA 2.312 54.319 52.037 -0.050 0.000 0.629 107 A CB -1.020 17.957 19.000 -0.038 0.000 0.826 107 A HN 0.996 nan 8.150 nan 0.000 0.447 108 R N -0.588 119.876 120.500 -0.060 0.000 2.211 108 R HA -0.198 4.143 4.340 0.001 0.000 0.240 108 R C 1.077 177.333 176.300 -0.074 0.000 1.144 108 R CA 1.914 57.976 56.100 -0.064 0.000 0.992 108 R CB -0.334 29.929 30.300 -0.062 0.000 0.869 108 R HN 0.583 nan 8.270 nan 0.000 0.462 109 D N 0.090 120.435 120.400 -0.091 0.000 2.144 109 D HA -0.065 4.575 4.640 0.001 0.000 0.207 109 D C 2.002 178.235 176.300 -0.112 0.000 0.970 109 D CA 1.162 55.092 54.000 -0.118 0.000 0.853 109 D CB -0.181 40.521 40.800 -0.163 0.000 1.007 109 D HN 0.272 nan 8.370 nan 0.000 0.469 110 I N 1.254 121.765 120.570 -0.098 0.000 2.099 110 I HA -0.266 3.904 4.170 0.001 0.000 0.239 110 I C 2.564 178.667 176.117 -0.024 0.000 1.066 110 I CA 1.185 62.450 61.300 -0.060 0.000 1.324 110 I CB -0.284 37.697 38.000 -0.030 0.000 1.037 110 I HN -0.137 nan 8.210 nan 0.000 0.401 111 R N 0.212 120.699 120.500 -0.021 0.000 2.133 111 R HA -0.209 4.131 4.340 0.001 0.000 0.247 111 R C 2.562 178.871 176.300 0.016 0.000 1.151 111 R CA 1.866 57.964 56.100 -0.005 0.000 0.971 111 R CB -0.564 29.719 30.300 -0.029 0.000 0.866 111 R HN 0.338 nan 8.270 nan 0.000 0.447 112 S N 0.756 116.451 115.700 -0.008 0.000 2.357 112 S HA -0.074 4.396 4.470 0.001 0.000 0.221 112 S C 1.887 176.530 174.600 0.071 0.000 1.031 112 S CA 0.916 59.133 58.200 0.027 0.000 0.982 112 S CB -0.119 63.066 63.200 -0.024 0.000 0.853 112 S HN 0.310 nan 8.310 nan 0.000 0.458 113 L N 1.333 122.540 121.223 -0.028 0.000 2.046 113 L HA 0.026 4.366 4.340 0.001 0.000 0.208 113 L C 2.108 178.960 176.870 -0.031 0.000 1.077 113 L CA 1.655 56.435 54.840 -0.100 0.000 0.747 113 L CB -0.437 41.504 42.059 -0.196 0.000 0.896 113 L HN 0.384 nan 8.230 nan 0.000 0.432 114 I N -0.882 119.705 120.570 0.029 0.000 2.248 114 I HA -0.329 3.842 4.170 0.001 0.000 0.248 114 I C 2.229 178.402 176.117 0.093 0.000 1.107 114 I CA 1.791 63.128 61.300 0.061 0.000 1.373 114 I CB -0.337 37.704 38.000 0.068 0.000 1.055 114 I HN 0.418 nan 8.210 nan 0.000 0.418 115 F N 1.147 121.079 119.950 -0.029 0.000 2.104 115 F HA -0.064 4.464 4.527 0.001 0.000 0.288 115 F C 2.162 177.951 175.800 -0.019 0.000 1.107 115 F CA 1.089 59.077 58.000 -0.021 0.000 1.208 115 F CB -0.591 38.393 39.000 -0.026 0.000 1.033 115 F HN -0.220 nan 8.300 nan 0.000 0.478 116 L N 0.511 121.676 121.223 -0.097 0.000 2.386 116 L HA -0.327 4.013 4.340 0.001 0.000 0.220 116 L C 2.223 178.967 176.870 -0.210 0.000 1.115 116 L CA 1.697 56.413 54.840 -0.207 0.000 0.780 116 L CB -0.519 41.525 42.059 -0.025 0.000 0.902 116 L HN 0.558 nan 8.230 nan 0.000 0.442 117 S N -0.901 114.716 115.700 -0.138 0.000 2.826 117 S HA -0.024 4.447 4.470 0.001 0.000 0.193 117 S C 1.486 176.043 174.600 -0.070 0.000 0.838 117 S CA 0.207 58.389 58.200 -0.031 0.000 0.844 117 S CB -0.158 63.116 63.200 0.123 0.000 0.816 117 S HN 0.404 nan 8.310 nan 0.000 0.626 118 K N 0.976 121.344 120.400 -0.052 0.000 3.555 118 K HA -0.313 4.008 4.320 0.001 0.000 0.248 118 K C -0.372 176.198 176.600 -0.051 0.000 0.928 118 K CA 2.467 58.719 56.287 -0.058 0.000 0.884 118 K CB -1.963 30.484 32.500 -0.089 0.000 1.747 118 K HN 0.441 nan 8.250 nan 0.000 0.491 119 D N 1.158 121.522 120.400 -0.061 0.000 2.643 119 D HA 0.117 4.757 4.640 0.001 0.000 0.244 119 D C -0.712 175.573 176.300 -0.025 0.000 1.257 119 D CA 0.022 53.995 54.000 -0.045 0.000 0.831 119 D CB 0.867 41.630 40.800 -0.062 0.000 1.043 119 D HN 0.229 nan 8.370 nan 0.000 0.488 120 T N 1.355 115.903 114.554 -0.010 0.000 2.784 120 T HA 0.083 4.433 4.350 0.001 0.000 0.291 120 T C 0.920 175.606 174.700 -0.022 0.000 0.942 120 T CA -0.415 61.683 62.100 -0.003 0.000 1.161 120 T CB 0.561 69.435 68.868 0.010 0.000 0.885 120 T HN -0.049 nan 8.240 nan 0.000 0.534 121 I N 3.269 123.825 120.570 -0.025 0.000 2.815 121 I HA 0.237 4.408 4.170 0.001 0.000 0.291 121 I C 1.608 177.698 176.117 -0.046 0.000 1.209 121 I CA 1.318 62.600 61.300 -0.031 0.000 1.431 121 I CB -0.065 37.919 38.000 -0.028 0.000 1.351 121 I HN 0.941 nan 8.210 nan 0.000 0.585 122 G N 3.784 112.560 108.800 -0.041 0.000 2.458 122 G HA2 -0.317 3.643 3.960 0.001 0.000 0.237 122 G HA3 -0.317 3.643 3.960 0.001 0.000 0.237 122 G C 0.741 175.609 174.900 -0.053 0.000 1.113 122 G CA 0.389 45.457 45.100 -0.053 0.000 0.655 122 G HN 0.904 nan 8.290 nan 0.000 0.513 123 S N 0.906 116.575 115.700 -0.051 0.000 2.554 123 S HA 0.423 4.893 4.470 0.001 0.000 0.290 123 S C 1.154 175.758 174.600 0.007 0.000 1.309 123 S CA 1.759 59.943 58.200 -0.026 0.000 1.047 123 S CB 0.606 63.799 63.200 -0.012 0.000 0.828 123 S HN 1.854 nan 8.310 nan 0.000 0.509 124 R N 1.387 121.915 120.500 0.046 0.000 2.816 124 R HA 0.535 4.875 4.340 0.001 0.000 0.382 124 R C 0.769 177.126 176.300 0.094 0.000 1.140 124 R CA 0.272 56.406 56.100 0.057 0.000 1.050 124 R CB -0.858 29.474 30.300 0.054 0.000 1.396 124 R HN 1.335 nan 8.270 nan 0.000 0.583 125 S N -2.904 112.853 115.700 0.094 0.000 3.029 125 S HA -0.027 4.443 4.470 0.001 0.000 0.146 125 S C 0.335 174.966 174.600 0.051 0.000 0.800 125 S CA 0.959 59.227 58.200 0.113 0.000 1.619 125 S CB -1.566 61.775 63.200 0.235 0.000 1.119 125 S HN 2.192 nan 8.310 nan 0.000 0.632 126 T N 0.718 115.272 114.554 -0.000 0.000 0.541 126 T HA -0.026 4.324 4.350 0.001 0.000 0.774 126 T C -3.402 171.135 174.700 -0.272 0.000 0.992 126 T CA 0.269 62.325 62.100 -0.073 0.000 4.077 126 T CB -1.608 67.238 68.868 -0.035 0.000 2.303 126 T HN 0.503 nan 8.240 nan 0.000 0.398 127 P HA 0.464 nan 4.420 nan 0.000 0.296 127 P C -0.389 176.779 177.300 -0.221 0.000 1.310 127 P CA -0.625 62.059 63.100 -0.694 0.000 0.900 127 P CB 1.599 33.020 31.700 -0.466 0.000 1.111 128 Q N 0.049 119.786 119.800 -0.104 0.000 2.155 128 Q HA 0.291 4.631 4.340 0.001 0.000 0.220 128 Q C -0.335 175.746 176.000 0.135 0.000 0.819 128 Q CA 0.058 55.894 55.803 0.056 0.000 1.032 128 Q CB 0.539 29.326 28.738 0.081 0.000 1.151 128 Q HN 0.335 nan 8.270 nan 0.000 0.487 129 T N 0.420 115.097 114.554 0.205 0.000 2.956 129 T HA 0.231 4.581 4.350 0.001 0.000 0.312 129 T C -0.107 174.784 174.700 0.317 0.000 1.151 129 T CA -0.601 61.655 62.100 0.260 0.000 1.024 129 T CB 1.115 70.172 68.868 0.316 0.000 1.140 129 T HN 0.027 nan 8.240 nan 0.000 0.473 130 F N 2.484 122.499 119.950 0.108 0.000 2.091 130 F HA -0.063 4.465 4.527 0.001 0.000 0.299 130 F C 1.729 177.621 175.800 0.152 0.000 1.103 130 F CA 1.562 59.625 58.000 0.104 0.000 1.228 130 F CB -0.571 38.424 39.000 -0.008 0.000 0.984 130 F HN 0.556 nan 8.300 nan 0.000 0.477 131 L N -0.729 120.378 121.223 -0.193 0.000 2.083 131 L HA -0.246 4.094 4.340 0.001 0.000 0.209 131 L C 2.682 179.334 176.870 -0.364 0.000 1.083 131 L CA 1.551 56.072 54.840 -0.532 0.000 0.752 131 L CB -1.098 40.745 42.059 -0.361 0.000 0.899 131 L HN 0.251 nan 8.230 nan 0.000 0.433 132 H N -0.759 118.319 119.070 0.014 0.000 2.353 132 H HA -0.264 4.293 4.556 0.001 0.000 0.300 132 H C 1.929 177.329 175.328 0.121 0.000 1.090 132 H CA 1.979 58.166 56.048 0.232 0.000 1.327 132 H CB -0.294 29.642 29.762 0.289 0.000 1.383 132 H HN 0.469 nan 8.280 nan 0.000 0.508 133 W N 1.053 122.421 121.300 0.114 0.000 2.378 133 W HA -0.159 4.502 4.660 0.001 0.000 0.313 133 W C 2.365 178.837 176.519 -0.079 0.000 1.197 133 W CA 2.098 59.450 57.345 0.013 0.000 1.304 133 W CB -0.682 28.791 29.460 0.022 0.000 1.148 133 W HN -0.037 nan 8.180 nan 0.000 0.494 134 V N 0.966 120.678 119.914 -0.336 0.000 2.282 134 V HA -0.383 3.737 4.120 0.001 0.000 0.249 134 V C 2.122 177.947 176.094 -0.449 0.000 1.057 134 V CA 2.344 64.280 62.300 -0.607 0.000 1.032 134 V CB -1.715 29.699 31.823 -0.681 0.000 0.645 134 V HN 0.392 nan 8.190 nan 0.000 0.447 135 Y N 0.988 120.981 120.300 -0.511 0.000 2.030 135 Y HA -0.344 4.207 4.550 0.001 0.000 0.274 135 Y C 2.650 178.414 175.900 -0.228 0.000 1.153 135 Y CA 1.695 59.581 58.100 -0.357 0.000 1.115 135 Y CB -1.200 37.057 38.460 -0.338 0.000 0.969 135 Y HN 0.283 nan 8.280 nan 0.000 0.488 136 C N 0.344 119.448 119.300 -0.326 0.000 2.403 136 C HA -0.258 4.202 4.460 0.001 0.000 0.279 136 C C 2.808 177.540 174.990 -0.431 0.000 1.269 136 C CA 1.332 60.107 59.018 -0.406 0.000 1.774 136 C CB -1.341 26.269 27.740 -0.216 0.000 1.993 136 C HN 0.607 nan 8.230 nan 0.000 0.496 137 M N 0.602 119.853 119.600 -0.581 0.000 2.200 137 M HA -0.070 4.410 4.480 0.001 0.000 0.265 137 M C 2.101 178.199 176.300 -0.337 0.000 1.066 137 M CA 1.426 56.392 55.300 -0.557 0.000 1.127 137 M CB -1.296 30.735 32.600 -0.949 0.000 1.379 137 M HN 0.524 nan 8.290 nan 0.000 0.420 138 E N 0.238 120.267 120.200 -0.284 0.000 2.047 138 E HA -0.137 4.213 4.350 0.001 0.000 0.191 138 E C 1.246 177.753 176.600 -0.156 0.000 0.987 138 E CA 0.743 57.051 56.400 -0.154 0.000 0.799 138 E CB -0.297 29.377 29.700 -0.042 0.000 0.752 138 E HN 0.497 nan 8.360 nan 0.000 0.449 139 N N 0.644 119.204 118.700 -0.233 0.000 2.724 139 N HA -0.092 4.649 4.740 0.001 0.000 0.198 139 N C 0.822 176.234 175.510 -0.163 0.000 1.301 139 N CA 0.815 53.736 53.050 -0.216 0.000 0.942 139 N CB 0.153 38.424 38.487 -0.360 0.000 1.033 139 N HN 0.239 nan 8.380 nan 0.000 0.447 140 L N -1.036 120.097 121.223 -0.151 0.000 3.259 140 L HA 0.142 4.482 4.340 0.001 0.000 0.292 140 L C 0.056 176.872 176.870 -0.091 0.000 1.219 140 L CA -0.124 54.647 54.840 -0.115 0.000 1.035 140 L CB 0.508 42.493 42.059 -0.123 0.000 1.424 140 L HN -0.123 nan 8.230 nan 0.000 0.603 141 D N 0.259 120.604 120.400 -0.092 0.000 3.012 141 D HA -0.209 4.432 4.640 0.001 0.000 0.222 141 D C 0.826 177.082 176.300 -0.074 0.000 1.167 141 D CA 0.864 54.818 54.000 -0.075 0.000 0.854 141 D CB -0.944 39.822 40.800 -0.057 0.000 1.107 141 D HN 0.303 nan 8.370 nan 0.000 0.421 142 L N -1.004 120.163 121.223 -0.092 0.000 2.354 142 L HA 0.227 4.568 4.340 0.001 0.000 0.212 142 L C 1.710 178.539 176.870 -0.068 0.000 1.091 142 L CA 0.262 55.058 54.840 -0.074 0.000 0.828 142 L CB 0.078 42.085 42.059 -0.086 0.000 0.973 142 L HN 0.159 nan 8.230 nan 0.000 0.461 143 L N -1.598 119.565 121.223 -0.100 0.000 2.558 143 L HA 0.790 5.131 4.340 0.001 0.000 0.260 143 L C -0.075 176.711 176.870 -0.140 0.000 1.130 143 L CA -0.350 54.448 54.840 -0.070 0.000 1.049 143 L CB 1.864 43.891 42.059 -0.054 0.000 1.758 143 L HN 0.144 nan 8.230 nan 0.000 0.555 144 G N -0.519 108.113 108.800 -0.280 0.000 2.440 144 G HA2 -0.078 3.882 3.960 0.001 0.000 0.684 144 G HA3 -0.078 3.882 3.960 0.001 0.000 0.684 144 G C -2.683 171.663 174.900 -0.922 0.000 1.309 144 G CA -0.258 44.431 45.100 -0.685 0.000 0.931 144 G HN 0.392 nan 8.290 nan 0.000 0.612 145 P HA -0.098 nan 4.420 nan 0.000 0.217 145 P C 1.931 179.128 177.300 -0.173 0.000 1.151 145 P CA 2.626 65.465 63.100 -0.436 0.000 0.828 145 P CB -0.271 31.300 31.700 -0.215 0.000 0.788 146 T N -3.447 111.010 114.554 -0.161 0.000 2.977 146 T HA -0.083 4.267 4.350 0.001 0.000 0.271 146 T C 0.690 175.355 174.700 -0.058 0.000 1.105 146 T CA 0.810 62.861 62.100 -0.082 0.000 1.116 146 T CB -0.435 68.389 68.868 -0.074 0.000 0.878 146 T HN 0.189 nan 8.240 nan 0.000 0.509 147 D N 0.495 120.848 120.400 -0.077 0.000 2.548 147 D HA 0.127 4.767 4.640 0.001 0.000 0.214 147 D C -0.142 176.157 176.300 -0.002 0.000 1.345 147 D CA -0.507 53.476 54.000 -0.027 0.000 0.945 147 D CB 1.921 42.707 40.800 -0.025 0.000 1.499 147 D HN 0.137 nan 8.370 nan 0.000 0.579 148 V N 1.532 121.482 119.914 0.061 0.000 3.085 148 V HA 0.231 4.351 4.120 0.001 0.000 0.345 148 V C 1.327 177.502 176.094 0.134 0.000 1.397 148 V CA 0.229 62.612 62.300 0.137 0.000 1.165 148 V CB 0.365 32.316 31.823 0.214 0.000 1.153 148 V HN 0.515 nan 8.190 nan 0.000 0.495 149 D N 2.161 122.617 120.400 0.092 0.000 2.310 149 D HA -0.078 4.563 4.640 0.001 0.000 0.212 149 D C 1.610 177.975 176.300 0.109 0.000 0.965 149 D CA 1.500 55.552 54.000 0.087 0.000 0.879 149 D CB 0.544 41.378 40.800 0.058 0.000 0.921 149 D HN 0.553 nan 8.370 nan 0.000 0.510 150 A N 0.280 123.182 122.820 0.137 0.000 2.072 150 A HA 0.127 4.448 4.320 0.001 0.000 0.216 150 A C 2.161 179.927 177.584 0.304 0.000 1.156 150 A CA 0.415 52.565 52.037 0.188 0.000 0.701 150 A CB -0.446 18.654 19.000 0.166 0.000 0.816 150 A HN 0.289 nan 8.150 nan 0.000 0.458 151 L N -0.757 120.652 121.223 0.311 0.000 2.131 151 L HA -0.000 4.340 4.340 0.001 0.000 0.206 151 L C 2.294 179.286 176.870 0.203 0.000 1.087 151 L CA 1.631 56.698 54.840 0.379 0.000 0.767 151 L CB -0.373 41.909 42.059 0.372 0.000 0.917 151 L HN 0.372 nan 8.230 nan 0.000 0.441 152 M N -1.343 118.348 119.600 0.151 0.000 2.132 152 M HA -0.154 4.327 4.480 0.001 0.000 0.263 152 M C 2.516 178.849 176.300 0.055 0.000 1.065 152 M CA 1.675 57.027 55.300 0.087 0.000 1.122 152 M CB -0.712 31.935 32.600 0.078 0.000 1.365 152 M HN 0.494 nan 8.290 nan 0.000 0.411 153 S N 1.082 116.827 115.700 0.074 0.000 2.353 153 S HA -0.222 4.248 4.470 0.001 0.000 0.222 153 S C 2.376 176.980 174.600 0.007 0.000 1.035 153 S CA 2.511 60.740 58.200 0.048 0.000 1.025 153 S CB -0.337 62.907 63.200 0.074 0.000 0.902 153 S HN 0.420 nan 8.310 nan 0.000 0.440 154 M N 0.949 120.547 119.600 -0.003 0.000 2.260 154 M HA 0.158 4.639 4.480 0.001 0.000 0.261 154 M C 2.409 178.610 176.300 -0.165 0.000 1.066 154 M CA 1.775 56.981 55.300 -0.156 0.000 1.082 154 M CB -1.758 30.579 32.600 -0.438 0.000 1.388 154 M HN 0.560 nan 8.290 nan 0.000 0.419 155 L N -0.510 120.652 121.223 -0.103 0.000 2.068 155 L HA -0.129 4.211 4.340 0.001 0.000 0.204 155 L C 2.965 179.789 176.870 -0.078 0.000 1.076 155 L CA 1.613 56.387 54.840 -0.110 0.000 0.753 155 L CB -0.613 41.401 42.059 -0.075 0.000 0.910 155 L HN 0.713 nan 8.230 nan 0.000 0.439 156 R N 0.025 120.500 120.500 -0.042 0.000 2.189 156 R HA -0.118 4.223 4.340 0.001 0.000 0.223 156 R C 2.215 178.493 176.300 -0.037 0.000 1.092 156 R CA 1.472 57.554 56.100 -0.031 0.000 0.989 156 R CB -0.654 29.640 30.300 -0.011 0.000 0.876 156 R HN 0.335 nan 8.270 nan 0.000 0.457 157 S N 0.926 116.599 115.700 -0.046 0.000 2.414 157 S HA 0.022 4.492 4.470 0.001 0.000 0.227 157 S C 1.830 176.396 174.600 -0.055 0.000 1.022 157 S CA 0.383 58.557 58.200 -0.042 0.000 0.958 157 S CB -0.170 63.003 63.200 -0.044 0.000 0.797 157 S HN 0.387 nan 8.310 nan 0.000 0.493 158 L N 1.207 122.380 121.223 -0.084 0.000 2.599 158 L HA 0.254 4.595 4.340 0.001 0.000 0.230 158 L C 0.730 177.552 176.870 -0.080 0.000 1.141 158 L CA 0.208 54.992 54.840 -0.094 0.000 0.877 158 L CB -0.451 41.522 42.059 -0.144 0.000 1.009 158 L HN 0.320 nan 8.230 nan 0.000 0.447 159 S N -0.277 115.385 115.700 -0.065 0.000 3.450 159 S HA -0.124 4.347 4.470 0.001 0.000 0.288 159 S C 0.486 175.050 174.600 -0.060 0.000 1.256 159 S CA 0.411 58.579 58.200 -0.054 0.000 0.910 159 S CB -0.832 62.340 63.200 -0.048 0.000 1.090 159 S HN 0.354 nan 8.310 nan 0.000 0.630 160 R N 1.645 122.101 120.500 -0.074 0.000 3.752 160 R HA 0.298 4.638 4.340 0.001 0.000 0.291 160 R C 1.346 177.612 176.300 -0.056 0.000 1.433 160 R CA 0.257 56.310 56.100 -0.078 0.000 1.518 160 R CB -0.442 29.788 30.300 -0.117 0.000 1.413 160 R HN 0.466 nan 8.270 nan 0.000 0.676 161 V N -1.520 118.371 119.914 -0.037 0.000 2.759 161 V HA -0.162 3.958 4.120 0.001 0.000 0.256 161 V C 1.587 177.674 176.094 -0.013 0.000 1.080 161 V CA 1.733 64.020 62.300 -0.021 0.000 1.101 161 V CB -0.282 31.532 31.823 -0.015 0.000 0.698 161 V HN 0.313 nan 8.190 nan 0.000 0.477 162 D N 1.033 121.422 120.400 -0.018 0.000 2.144 162 D HA -0.200 4.440 4.640 0.001 0.000 0.199 162 D C 2.078 178.381 176.300 0.004 0.000 0.984 162 D CA 1.586 55.583 54.000 -0.007 0.000 0.834 162 D CB -0.337 40.455 40.800 -0.013 0.000 0.955 162 D HN 0.527 nan 8.370 nan 0.000 0.465 163 L N 0.246 121.459 121.223 -0.017 0.000 2.131 163 L HA -0.123 4.217 4.340 0.001 0.000 0.206 163 L C 3.336 180.217 176.870 0.019 0.000 1.087 163 L CA 1.304 56.139 54.840 -0.008 0.000 0.767 163 L CB -0.984 41.027 42.059 -0.080 0.000 0.917 163 L HN 0.124 nan 8.230 nan 0.000 0.441 164 Q N 0.691 120.494 119.800 0.004 0.000 2.096 164 Q HA -0.284 4.056 4.340 0.001 0.000 0.204 164 Q C 2.565 178.586 176.000 0.035 0.000 0.982 164 Q CA 2.748 58.564 55.803 0.022 0.000 0.850 164 Q CB -1.255 27.490 28.738 0.010 0.000 0.901 164 Q HN 0.592 nan 8.270 nan 0.000 0.422 165 R N 0.450 120.966 120.500 0.028 0.000 2.070 165 R HA -0.159 4.181 4.340 0.001 0.000 0.233 165 R C 2.344 178.669 176.300 0.041 0.000 1.137 165 R CA 1.925 58.043 56.100 0.030 0.000 0.945 165 R CB -1.163 29.150 30.300 0.021 0.000 0.845 165 R HN 0.840 nan 8.270 nan 0.000 0.430 166 Q N 0.043 119.876 119.800 0.055 0.000 2.030 166 Q HA -0.104 4.236 4.340 0.001 0.000 0.204 166 Q C 2.383 178.429 176.000 0.077 0.000 0.986 166 Q CA 1.860 57.705 55.803 0.069 0.000 0.843 166 Q CB -0.359 28.462 28.738 0.138 0.000 0.904 166 Q HN 0.407 nan 8.270 nan 0.000 0.420 167 V N 0.710 120.686 119.914 0.103 0.000 2.392 167 V HA -0.313 3.807 4.120 0.001 0.000 0.249 167 V C 2.171 178.318 176.094 0.089 0.000 1.059 167 V CA 2.138 64.506 62.300 0.113 0.000 1.051 167 V CB -0.505 31.391 31.823 0.121 0.000 0.658 167 V HN 0.401 nan 8.190 nan 0.000 0.455 168 Q N -0.903 118.939 119.800 0.069 0.000 2.369 168 Q HA -0.131 4.210 4.340 0.001 0.000 0.206 168 Q C 2.067 178.094 176.000 0.045 0.000 0.963 168 Q CA 1.603 57.440 55.803 0.056 0.000 0.894 168 Q CB 0.067 28.831 28.738 0.045 0.000 0.965 168 Q HN 0.710 nan 8.270 nan 0.000 0.475 169 T N 0.173 114.750 114.554 0.039 0.000 2.901 169 T HA 0.027 4.377 4.350 0.001 0.000 0.252 169 T C 1.538 176.251 174.700 0.023 0.000 1.035 169 T CA 0.133 62.248 62.100 0.025 0.000 1.142 169 T CB 0.042 68.918 68.868 0.014 0.000 0.869 169 T HN 0.160 nan 8.240 nan 0.000 0.442 170 L N 1.025 122.264 121.223 0.025 0.000 2.081 170 L HA -0.053 4.288 4.340 0.001 0.000 0.212 170 L C 2.305 179.205 176.870 0.050 0.000 1.080 170 L CA 1.776 56.631 54.840 0.025 0.000 0.754 170 L CB -0.847 41.230 42.059 0.031 0.000 0.893 170 L HN 0.356 nan 8.230 nan 0.000 0.433 171 M N -1.687 117.953 119.600 0.067 0.000 2.466 171 M HA 0.261 4.741 4.480 0.001 0.000 0.265 171 M C 0.969 177.301 176.300 0.053 0.000 1.122 171 M CA 0.814 56.159 55.300 0.075 0.000 1.157 171 M CB -0.274 32.388 32.600 0.102 0.000 1.352 171 M HN 0.228 nan 8.290 nan 0.000 0.464 172 G N 0.172 108.999 108.800 0.044 0.000 2.525 172 G HA2 0.408 4.369 3.960 0.001 0.000 0.685 172 G HA3 0.408 4.369 3.960 0.001 0.000 0.685 172 G C -0.520 174.399 174.900 0.031 0.000 1.285 172 G CA -0.361 44.758 45.100 0.033 0.000 0.849 172 G HN 1.326 nan 8.290 nan 0.000 0.653 173 L N 0.000 121.237 121.223 0.024 0.000 2.949 173 L HA 0.000 4.340 4.340 0.001 0.000 0.249 173 L CA 0.000 54.853 54.840 0.021 0.000 0.813 173 L CB 0.000 42.072 42.059 0.022 0.000 0.961 173 L HN 0.000 nan 8.230 nan 0.000 0.502