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 2vml_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDAFTKAIV AADLRGSFLS EQELNQLTNL VKESNKRLDA VNAITGNAAE DATA SEQUENCE IISDAAHKLF AEQTDLIRPG GNAYPNRRMA ACLRDMEIIL RYVSYALLAG DATA SEQUENCE DASVLEDRCL NGLKETYVAL GTPTRSVARA VQLMKETAIG YVNSPSGVTR DATA SEQUENCE GDCSALVNEA ATYFDKAAAS IA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 Q N 2.406 122.210 119.800 0.007 0.000 2.301 2 Q HA 0.571 4.912 4.340 0.002 0.000 0.267 2 Q C -1.217 174.800 176.000 0.028 0.000 1.035 2 Q CA -0.449 55.366 55.803 0.020 0.000 0.856 2 Q CB 2.366 31.116 28.738 0.019 0.000 1.337 2 Q HN 0.789 nan 8.270 nan 0.000 0.450 3 D N -1.124 119.311 120.400 0.060 0.000 2.525 3 D HA 0.486 5.127 4.640 0.002 0.000 0.249 3 D C 0.528 176.875 176.300 0.078 0.000 1.072 3 D CA -0.513 53.539 54.000 0.086 0.000 1.067 3 D CB 0.368 41.258 40.800 0.150 0.000 1.282 3 D HN 0.387 nan 8.370 nan 0.000 0.587 4 A N -0.567 122.271 122.820 0.030 0.000 1.948 4 A HA -0.122 4.199 4.320 0.002 0.000 0.220 4 A C 1.925 179.408 177.584 -0.169 0.000 1.177 4 A CA 1.326 53.290 52.037 -0.122 0.000 0.636 4 A CB -1.155 17.678 19.000 -0.278 0.000 0.815 4 A HN 0.530 nan 8.150 nan 0.000 0.449 5 F N -0.537 119.422 119.950 0.016 0.000 2.163 5 F HA -0.070 4.458 4.527 0.002 0.000 0.297 5 F C 2.799 178.603 175.800 0.007 0.000 1.094 5 F CA 1.597 59.605 58.000 0.012 0.000 1.290 5 F CB -0.969 38.037 39.000 0.009 0.000 1.017 5 F HN 0.085 nan 8.300 nan 0.000 0.483 6 T N -0.091 114.588 114.554 0.207 0.000 2.821 6 T HA -0.172 4.179 4.350 0.002 0.000 0.267 6 T C 2.126 176.861 174.700 0.059 0.000 1.046 6 T CA 1.102 63.266 62.100 0.107 0.000 1.139 6 T CB -0.170 68.750 68.868 0.086 0.000 0.871 6 T HN 0.101 nan 8.240 nan 0.000 0.454 7 K N 0.644 121.071 120.400 0.045 0.000 2.063 7 K HA -0.088 4.233 4.320 0.002 0.000 0.208 7 K C 2.436 179.045 176.600 0.015 0.000 1.048 7 K CA 1.356 57.655 56.287 0.021 0.000 0.928 7 K CB -0.302 32.203 32.500 0.009 0.000 0.713 7 K HN 0.302 nan 8.250 nan 0.000 0.442 8 A N 1.270 124.099 122.820 0.015 0.000 1.877 8 A HA -0.139 4.182 4.320 0.002 0.000 0.216 8 A C 2.103 179.702 177.584 0.025 0.000 1.186 8 A CA 1.340 53.386 52.037 0.014 0.000 0.620 8 A CB -0.516 18.489 19.000 0.009 0.000 0.822 8 A HN 0.306 nan 8.150 nan 0.000 0.443 9 I N -0.344 120.249 120.570 0.038 0.000 2.208 9 I HA -0.240 3.931 4.170 0.002 0.000 0.245 9 I C 2.335 178.456 176.117 0.005 0.000 1.097 9 I CA 1.193 62.508 61.300 0.024 0.000 1.363 9 I CB -0.235 37.785 38.000 0.033 0.000 1.051 9 I HN 0.164 nan 8.210 nan 0.000 0.413 10 V N 0.812 120.732 119.914 0.009 0.000 2.343 10 V HA -0.306 3.815 4.120 0.002 0.000 0.247 10 V C 2.629 178.723 176.094 -0.001 0.000 1.051 10 V CA 2.027 64.327 62.300 0.001 0.000 1.036 10 V CB -1.025 30.801 31.823 0.005 0.000 0.654 10 V HN 0.512 nan 8.190 nan 0.000 0.451 11 A N -0.105 122.717 122.820 0.003 0.000 1.897 11 A HA -0.013 4.308 4.320 0.002 0.000 0.215 11 A C 2.414 179.999 177.584 0.003 0.000 1.181 11 A CA 1.786 53.825 52.037 0.003 0.000 0.620 11 A CB -0.731 18.272 19.000 0.006 0.000 0.821 11 A HN 0.548 nan 8.150 nan 0.000 0.443 12 A N 0.058 122.880 122.820 0.004 0.000 1.933 12 A HA -0.185 4.136 4.320 0.002 0.000 0.218 12 A C 1.793 179.368 177.584 -0.015 0.000 1.175 12 A CA 2.139 54.178 52.037 0.003 0.000 0.628 12 A CB -0.665 18.341 19.000 0.010 0.000 0.814 12 A HN 0.605 nan 8.150 nan 0.000 0.444 13 D N -0.318 120.066 120.400 -0.026 0.000 2.144 13 D HA -0.085 4.556 4.640 0.002 0.000 0.200 13 D C 1.737 178.022 176.300 -0.025 0.000 0.978 13 D CA 0.927 54.903 54.000 -0.040 0.000 0.833 13 D CB -0.209 40.566 40.800 -0.042 0.000 0.961 13 D HN 0.409 nan 8.370 nan 0.000 0.470 14 L N -0.127 121.088 121.223 -0.014 0.000 2.191 14 L HA -0.034 4.307 4.340 0.002 0.000 0.212 14 L C 2.313 179.180 176.870 -0.004 0.000 1.103 14 L CA 0.844 55.679 54.840 -0.008 0.000 0.769 14 L CB -0.256 41.800 42.059 -0.004 0.000 0.908 14 L HN 0.064 nan 8.230 nan 0.000 0.438 15 R N -0.085 120.414 120.500 -0.001 0.000 2.299 15 R HA 0.099 4.439 4.340 0.002 0.000 0.197 15 R C 1.292 177.596 176.300 0.006 0.000 0.971 15 R CA 0.604 56.708 56.100 0.006 0.000 1.030 15 R CB 0.018 30.326 30.300 0.014 0.000 0.932 15 R HN 0.405 nan 8.270 nan 0.000 0.477 16 G N 1.239 110.035 108.800 -0.008 0.000 2.176 16 G HA2 -0.269 3.692 3.960 0.002 0.000 0.252 16 G HA3 -0.269 3.692 3.960 0.002 0.000 0.252 16 G C -0.162 174.734 174.900 -0.007 0.000 1.024 16 G CA 0.437 45.528 45.100 -0.014 0.000 0.755 16 G HN 0.312 nan 8.290 nan 0.000 0.507 17 S N -0.893 114.804 115.700 -0.005 0.000 2.568 17 S HA 0.769 5.240 4.470 0.002 0.000 0.302 17 S C 0.092 174.698 174.600 0.011 0.000 1.082 17 S CA -0.733 57.501 58.200 0.056 0.000 1.009 17 S CB 1.231 64.478 63.200 0.078 0.000 1.069 17 S HN 0.301 nan 8.310 nan 0.000 0.500 18 F N 1.388 121.345 119.950 0.011 0.000 2.545 18 F HA 0.171 4.699 4.527 0.001 0.000 0.348 18 F C 0.728 176.538 175.800 0.016 0.000 1.163 18 F CA -0.378 57.630 58.000 0.014 0.000 1.331 18 F CB 0.199 39.206 39.000 0.012 0.000 1.138 18 F HN 0.325 nan 8.300 nan 0.000 0.602 19 L N 2.242 123.576 121.223 0.185 0.000 2.525 19 L HA 0.048 4.389 4.340 0.002 0.000 0.278 19 L C 0.604 177.542 176.870 0.113 0.000 1.218 19 L CA -0.240 54.671 54.840 0.117 0.000 0.878 19 L CB 0.128 42.247 42.059 0.100 0.000 1.127 19 L HN 0.723 nan 8.230 nan 0.000 0.492 20 S N 0.817 116.563 115.700 0.076 0.000 2.614 20 S HA 0.092 4.563 4.470 0.002 0.000 0.265 20 S C 0.878 175.506 174.600 0.046 0.000 1.303 20 S CA -0.635 57.599 58.200 0.057 0.000 1.000 20 S CB 1.363 64.588 63.200 0.041 0.000 0.935 20 S HN 0.662 nan 8.310 nan 0.000 0.551 21 E N 0.418 120.639 120.200 0.034 0.000 2.097 21 E HA -0.221 4.130 4.350 0.002 0.000 0.196 21 E C 2.066 178.681 176.600 0.024 0.000 1.000 21 E CA 1.686 58.101 56.400 0.027 0.000 0.804 21 E CB -0.258 29.453 29.700 0.018 0.000 0.740 21 E HN 0.701 nan 8.360 nan 0.000 0.454 22 Q N 0.359 120.171 119.800 0.020 0.000 2.050 22 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 22 Q C 1.948 177.955 176.000 0.012 0.000 0.980 22 Q CA 1.854 57.665 55.803 0.014 0.000 0.840 22 Q CB -0.073 28.672 28.738 0.011 0.000 0.898 22 Q HN 0.463 nan 8.270 nan 0.000 0.424 23 E N 0.105 120.316 120.200 0.018 0.000 2.072 23 E HA -0.134 4.217 4.350 0.002 0.000 0.191 23 E C 2.272 178.884 176.600 0.020 0.000 0.985 23 E CA 0.929 57.338 56.400 0.014 0.000 0.801 23 E CB -0.079 29.636 29.700 0.025 0.000 0.750 23 E HN 0.304 nan 8.360 nan 0.000 0.452 24 L N 1.295 122.541 121.223 0.039 0.000 2.083 24 L HA -0.196 4.145 4.340 0.002 0.000 0.209 24 L C 2.076 178.971 176.870 0.041 0.000 1.083 24 L CA 0.646 55.518 54.840 0.053 0.000 0.752 24 L CB -0.414 41.680 42.059 0.059 0.000 0.899 24 L HN 0.138 nan 8.230 nan 0.000 0.433 25 N N -0.474 118.242 118.700 0.025 0.000 2.084 25 N HA -0.179 4.562 4.740 0.002 0.000 0.190 25 N C 1.907 177.420 175.510 0.005 0.000 1.030 25 N CA 1.002 54.062 53.050 0.017 0.000 0.849 25 N CB -0.285 38.210 38.487 0.012 0.000 1.012 25 N HN 0.249 nan 8.380 nan 0.000 0.423 26 Q N 0.780 120.573 119.800 -0.011 0.000 2.112 26 Q HA -0.054 4.287 4.340 0.002 0.000 0.206 26 Q C 2.337 178.296 176.000 -0.068 0.000 0.987 26 Q CA 0.964 56.744 55.803 -0.039 0.000 0.858 26 Q CB -0.597 28.109 28.738 -0.054 0.000 0.905 26 Q HN 0.450 nan 8.270 nan 0.000 0.420 27 L N -0.255 120.930 121.223 -0.063 0.000 2.109 27 L HA -0.116 4.225 4.340 0.002 0.000 0.207 27 L C 2.312 179.220 176.870 0.062 0.000 1.086 27 L CA 1.268 56.054 54.840 -0.091 0.000 0.760 27 L CB -0.697 41.367 42.059 0.008 0.000 0.910 27 L HN 0.171 nan 8.230 nan 0.000 0.437 28 T N -0.506 114.092 114.554 0.075 0.000 2.759 28 T HA -0.198 4.153 4.350 0.002 0.000 0.269 28 T C 1.806 176.542 174.700 0.059 0.000 1.042 28 T CA 1.410 63.559 62.100 0.080 0.000 1.140 28 T CB -0.293 68.610 68.868 0.058 0.000 0.864 28 T HN 0.300 nan 8.240 nan 0.000 0.455 29 N N 0.929 119.646 118.700 0.028 0.000 2.142 29 N HA 0.011 4.752 4.740 0.002 0.000 0.186 29 N C 1.947 177.471 175.510 0.023 0.000 1.023 29 N CA 0.803 53.864 53.050 0.019 0.000 0.852 29 N CB -0.260 38.228 38.487 0.001 0.000 0.998 29 N HN 0.359 nan 8.380 nan 0.000 0.424 30 L N 0.855 122.080 121.223 0.004 0.000 2.046 30 L HA -0.133 4.208 4.340 0.002 0.000 0.208 30 L C 2.218 179.147 176.870 0.099 0.000 1.077 30 L CA 0.883 55.730 54.840 0.011 0.000 0.747 30 L CB -0.201 41.788 42.059 -0.116 0.000 0.896 30 L HN -0.081 nan 8.230 nan 0.000 0.432 31 V N 0.137 120.145 119.914 0.157 0.000 2.332 31 V HA -0.350 3.771 4.120 0.002 0.000 0.248 31 V C 2.591 178.742 176.094 0.094 0.000 1.055 31 V CA 2.212 64.611 62.300 0.164 0.000 1.038 31 V CB -0.702 31.221 31.823 0.168 0.000 0.651 31 V HN 0.487 nan 8.190 nan 0.000 0.450 32 K N -0.127 120.316 120.400 0.071 0.000 2.057 32 K HA -0.189 4.132 4.320 0.002 0.000 0.207 32 K C 1.795 178.423 176.600 0.046 0.000 1.049 32 K CA 1.448 57.765 56.287 0.050 0.000 0.931 32 K CB -0.026 32.498 32.500 0.039 0.000 0.714 32 K HN 0.400 nan 8.250 nan 0.000 0.440 33 E N 0.345 120.574 120.200 0.048 0.000 2.476 33 E HA -0.028 4.323 4.350 0.002 0.000 0.191 33 E C 1.567 178.199 176.600 0.054 0.000 1.064 33 E CA 0.388 56.815 56.400 0.044 0.000 0.866 33 E CB 0.523 30.245 29.700 0.036 0.000 0.952 33 E HN 0.379 nan 8.360 nan 0.000 0.492 34 S N 0.670 116.410 115.700 0.066 0.000 2.423 34 S HA -0.080 4.391 4.470 0.002 0.000 0.231 34 S C 1.632 176.268 174.600 0.060 0.000 1.014 34 S CA 0.559 58.804 58.200 0.076 0.000 0.965 34 S CB -0.037 63.219 63.200 0.094 0.000 0.785 34 S HN 0.098 nan 8.310 nan 0.000 0.495 35 N N 2.115 120.845 118.700 0.049 0.000 2.142 35 N HA 0.034 4.775 4.740 0.002 0.000 0.186 35 N C 1.607 177.142 175.510 0.042 0.000 1.023 35 N CA 1.207 54.281 53.050 0.041 0.000 0.852 35 N CB -0.295 38.212 38.487 0.034 0.000 0.998 35 N HN 0.565 nan 8.380 nan 0.000 0.424 36 K N 0.774 121.200 120.400 0.043 0.000 2.063 36 K HA -0.097 4.224 4.320 0.002 0.000 0.208 36 K C 2.113 178.745 176.600 0.054 0.000 1.048 36 K CA 0.897 57.211 56.287 0.044 0.000 0.928 36 K CB -0.066 32.459 32.500 0.041 0.000 0.713 36 K HN 0.115 nan 8.250 nan 0.000 0.442 37 R N 1.255 121.791 120.500 0.060 0.000 2.091 37 R HA -0.124 4.217 4.340 0.002 0.000 0.238 37 R C 2.160 178.501 176.300 0.068 0.000 1.136 37 R CA 1.267 57.410 56.100 0.071 0.000 0.959 37 R CB -0.251 30.097 30.300 0.080 0.000 0.856 37 R HN 0.135 nan 8.270 nan 0.000 0.437 38 L N 0.554 121.813 121.223 0.059 0.000 2.046 38 L HA -0.195 4.146 4.340 0.002 0.000 0.208 38 L C 2.064 178.962 176.870 0.047 0.000 1.077 38 L CA 1.238 56.109 54.840 0.051 0.000 0.747 38 L CB -0.470 41.614 42.059 0.042 0.000 0.896 38 L HN 0.251 nan 8.230 nan 0.000 0.432 39 D N 0.151 120.579 120.400 0.047 0.000 2.117 39 D HA -0.158 4.483 4.640 0.002 0.000 0.197 39 D C 2.217 178.551 176.300 0.057 0.000 0.987 39 D CA 1.541 55.568 54.000 0.046 0.000 0.829 39 D CB 0.077 40.904 40.800 0.044 0.000 0.961 39 D HN 0.326 nan 8.370 nan 0.000 0.460 40 A N 0.756 123.616 122.820 0.066 0.000 1.902 40 A HA -0.134 4.187 4.320 0.002 0.000 0.217 40 A C 2.571 180.207 177.584 0.086 0.000 1.181 40 A CA 1.237 53.323 52.037 0.083 0.000 0.623 40 A CB -0.746 18.308 19.000 0.090 0.000 0.818 40 A HN 0.141 nan 8.150 nan 0.000 0.443 41 V N 0.858 120.817 119.914 0.076 0.000 2.343 41 V HA -0.252 3.869 4.120 0.002 0.000 0.247 41 V C 2.422 178.545 176.094 0.047 0.000 1.051 41 V CA 2.261 64.600 62.300 0.065 0.000 1.036 41 V CB -1.132 30.728 31.823 0.063 0.000 0.654 41 V HN 0.701 nan 8.190 nan 0.000 0.451 42 N N 0.604 119.329 118.700 0.042 0.000 2.223 42 N HA -0.139 4.602 4.740 0.002 0.000 0.185 42 N C 1.712 177.232 175.510 0.017 0.000 1.016 42 N CA 1.556 54.621 53.050 0.025 0.000 0.863 42 N CB -0.289 38.213 38.487 0.026 0.000 0.983 42 N HN 0.444 nan 8.380 nan 0.000 0.429 43 A N 0.226 123.069 122.820 0.039 0.000 1.933 43 A HA -0.054 4.267 4.320 0.002 0.000 0.218 43 A C 2.286 179.878 177.584 0.014 0.000 1.175 43 A CA 1.056 53.121 52.037 0.046 0.000 0.628 43 A CB -0.578 18.486 19.000 0.107 0.000 0.814 43 A HN 0.371 nan 8.150 nan 0.000 0.444 44 I N -1.134 119.462 120.570 0.044 0.000 2.233 44 I HA -0.166 4.005 4.170 0.002 0.000 0.243 44 I C 2.606 178.710 176.117 -0.022 0.000 1.093 44 I CA 1.574 62.897 61.300 0.038 0.000 1.380 44 I CB -0.673 37.377 38.000 0.083 0.000 1.067 44 I HN 0.207 nan 8.210 nan 0.000 0.413 45 T N 0.532 115.074 114.554 -0.019 0.000 2.684 45 T HA -0.151 4.200 4.350 0.002 0.000 0.267 45 T C 1.814 176.480 174.700 -0.057 0.000 1.036 45 T CA 1.705 63.785 62.100 -0.033 0.000 1.148 45 T CB -0.668 68.193 68.868 -0.012 0.000 0.863 45 T HN 0.581 nan 8.240 nan 0.000 0.436 46 G N 0.897 109.656 108.800 -0.068 0.000 2.598 46 G HA2 -0.093 3.868 3.960 0.002 0.000 0.215 46 G HA3 -0.093 3.868 3.960 0.002 0.000 0.215 46 G C 1.101 175.902 174.900 -0.165 0.000 1.131 46 G CA 0.261 45.307 45.100 -0.091 0.000 0.785 46 G HN 0.460 nan 8.290 nan 0.000 0.539 47 N N -0.174 118.381 118.700 -0.241 0.000 2.305 47 N HA 0.210 4.951 4.740 0.002 0.000 0.248 47 N C 1.772 177.132 175.510 -0.249 0.000 1.290 47 N CA 0.415 53.217 53.050 -0.414 0.000 0.873 47 N CB 1.083 38.948 38.487 -1.036 0.000 1.261 47 N HN 0.199 nan 8.380 nan 0.000 0.504 48 A N 1.295 124.041 122.820 -0.124 0.000 1.883 48 A HA -0.055 4.266 4.320 0.002 0.000 0.217 48 A C 2.364 179.935 177.584 -0.022 0.000 1.186 48 A CA 2.015 54.021 52.037 -0.052 0.000 0.624 48 A CB -0.503 18.472 19.000 -0.042 0.000 0.822 48 A HN 0.291 nan 8.150 nan 0.000 0.444 49 A N -0.240 122.564 122.820 -0.027 0.000 1.902 49 A HA -0.161 4.160 4.320 0.002 0.000 0.217 49 A C 1.876 179.477 177.584 0.028 0.000 1.181 49 A CA 1.989 54.030 52.037 0.005 0.000 0.623 49 A CB -0.516 18.485 19.000 0.001 0.000 0.818 49 A HN 0.569 nan 8.150 nan 0.000 0.443 50 E N 0.021 120.223 120.200 0.004 0.000 2.106 50 E HA -0.071 4.280 4.350 0.002 0.000 0.192 50 E C 1.779 178.451 176.600 0.120 0.000 0.984 50 E CA 1.084 57.517 56.400 0.056 0.000 0.806 50 E CB -0.343 29.381 29.700 0.040 0.000 0.750 50 E HN 0.698 nan 8.360 nan 0.000 0.458 51 I N 0.541 121.174 120.570 0.106 0.000 2.163 51 I HA -0.287 3.884 4.170 0.002 0.000 0.243 51 I C 2.119 178.299 176.117 0.105 0.000 1.085 51 I CA 1.177 62.565 61.300 0.145 0.000 1.347 51 I CB -0.265 37.817 38.000 0.136 0.000 1.044 51 I HN 0.093 nan 8.210 nan 0.000 0.408 52 I N -0.219 120.404 120.570 0.088 0.000 2.202 52 I HA -0.293 3.878 4.170 0.002 0.000 0.242 52 I C 2.781 178.963 176.117 0.108 0.000 1.091 52 I CA 1.507 62.858 61.300 0.086 0.000 1.368 52 I CB -0.362 37.682 38.000 0.073 0.000 1.058 52 I HN 0.199 nan 8.210 nan 0.000 0.410 53 S N 0.552 116.333 115.700 0.135 0.000 2.368 53 S HA -0.206 4.264 4.470 0.002 0.000 0.224 53 S C 1.737 176.517 174.600 0.300 0.000 1.029 53 S CA 1.786 60.123 58.200 0.228 0.000 0.988 53 S CB -0.319 63.008 63.200 0.212 0.000 0.838 53 S HN 0.351 nan 8.310 nan 0.000 0.462 54 D N 1.687 122.183 120.400 0.161 0.000 2.104 54 D HA -0.014 4.627 4.640 0.002 0.000 0.194 54 D C 2.284 178.641 176.300 0.094 0.000 0.994 54 D CA 1.451 55.513 54.000 0.103 0.000 0.830 54 D CB -0.807 40.032 40.800 0.065 0.000 0.959 54 D HN 0.504 nan 8.370 nan 0.000 0.452 55 A N 1.003 123.860 122.820 0.062 0.000 1.902 55 A HA -0.054 4.267 4.320 0.002 0.000 0.217 55 A C 2.312 179.867 177.584 -0.048 0.000 1.181 55 A CA 2.406 54.442 52.037 -0.002 0.000 0.623 55 A CB -0.852 18.143 19.000 -0.008 0.000 0.818 55 A HN 0.241 nan 8.150 nan 0.000 0.443 56 A N -0.653 122.165 122.820 -0.002 0.000 1.858 56 A HA -0.178 4.143 4.320 0.002 0.000 0.216 56 A C 1.945 179.496 177.584 -0.056 0.000 1.190 56 A CA 2.004 53.994 52.037 -0.079 0.000 0.617 56 A CB -1.029 18.030 19.000 0.098 0.000 0.827 56 A HN 0.661 nan 8.150 nan 0.000 0.443 57 H N -0.258 118.850 119.070 0.062 0.000 2.352 57 H HA -0.100 4.457 4.556 0.002 0.000 0.299 57 H C 2.099 177.442 175.328 0.025 0.000 1.097 57 H CA 2.086 58.188 56.048 0.091 0.000 1.311 57 H CB -0.073 29.729 29.762 0.067 0.000 1.377 57 H HN 0.482 nan 8.280 nan 0.000 0.504 58 K N -0.209 120.244 120.400 0.088 0.000 2.057 58 K HA -0.114 4.207 4.320 0.002 0.000 0.206 58 K C 2.027 178.579 176.600 -0.080 0.000 1.050 58 K CA 0.995 57.285 56.287 0.004 0.000 0.935 58 K CB -0.181 32.308 32.500 -0.019 0.000 0.715 58 K HN 0.080 nan 8.250 nan 0.000 0.439 59 L N 0.231 121.317 121.223 -0.228 0.000 2.046 59 L HA -0.125 4.216 4.340 0.002 0.000 0.208 59 L C 1.619 178.293 176.870 -0.327 0.000 1.077 59 L CA 1.772 56.383 54.840 -0.381 0.000 0.747 59 L CB -0.283 41.352 42.059 -0.706 0.000 0.896 59 L HN 0.038 nan 8.230 nan 0.000 0.432 60 F N -0.755 119.193 119.950 -0.004 0.000 2.710 60 F HA 0.221 4.749 4.527 0.002 0.000 0.298 60 F C 2.320 178.121 175.800 0.002 0.000 1.137 60 F CA 0.438 58.432 58.000 -0.010 0.000 1.444 60 F CB -1.294 37.687 39.000 -0.033 0.000 1.111 60 F HN 0.149 nan 8.300 nan 0.000 0.580 61 A N 0.026 122.928 122.820 0.136 0.000 1.930 61 A HA -0.090 4.230 4.320 0.002 0.000 0.215 61 A C 2.142 179.757 177.584 0.052 0.000 1.176 61 A CA 1.178 53.269 52.037 0.090 0.000 0.632 61 A CB -0.467 18.579 19.000 0.076 0.000 0.819 61 A HN 0.347 nan 8.150 nan 0.000 0.445 62 E N -0.173 120.041 120.200 0.023 0.000 2.072 62 E HA -0.105 4.246 4.350 0.002 0.000 0.190 62 E C 0.371 176.982 176.600 0.018 0.000 0.982 62 E CA 0.810 57.213 56.400 0.005 0.000 0.803 62 E CB -0.033 29.651 29.700 -0.026 0.000 0.755 62 E HN 0.646 nan 8.360 nan 0.000 0.453 63 Q N 0.816 120.637 119.800 0.037 0.000 2.721 63 Q HA 0.108 4.448 4.340 0.002 0.000 0.257 63 Q C 0.331 176.401 176.000 0.116 0.000 1.070 63 Q CA -0.111 55.726 55.803 0.058 0.000 0.910 63 Q CB 1.144 29.904 28.738 0.037 0.000 1.163 63 Q HN 0.190 nan 8.270 nan 0.000 0.501 64 T N -2.586 112.018 114.554 0.082 0.000 3.035 64 T HA -0.153 4.197 4.350 0.002 0.000 0.268 64 T C 1.219 175.947 174.700 0.047 0.000 1.109 64 T CA 1.270 63.415 62.100 0.076 0.000 1.119 64 T CB -0.022 68.873 68.868 0.046 0.000 0.900 64 T HN 0.492 nan 8.240 nan 0.000 0.503 65 D N 1.965 122.388 120.400 0.038 0.000 2.218 65 D HA -0.117 4.524 4.640 0.002 0.000 0.204 65 D C 2.007 178.320 176.300 0.022 0.000 0.976 65 D CA 0.725 54.734 54.000 0.014 0.000 0.853 65 D CB -0.456 40.351 40.800 0.012 0.000 0.939 65 D HN 0.429 nan 8.370 nan 0.000 0.481 66 L N 0.572 121.841 121.223 0.076 0.000 2.291 66 L HA 0.005 4.346 4.340 0.002 0.000 0.214 66 L C 2.264 179.150 176.870 0.027 0.000 1.120 66 L CA 0.694 55.594 54.840 0.100 0.000 0.799 66 L CB -0.355 41.861 42.059 0.262 0.000 0.925 66 L HN 0.115 nan 8.230 nan 0.000 0.446 67 I N -3.800 116.761 120.570 -0.015 0.000 3.914 67 I HA 0.218 4.389 4.170 0.002 0.000 0.333 67 I C 0.622 176.720 176.117 -0.032 0.000 1.449 67 I CA -0.305 60.958 61.300 -0.061 0.000 1.135 67 I CB -0.001 37.903 38.000 -0.160 0.000 1.073 67 I HN -0.025 nan 8.210 nan 0.000 0.401 68 R N 1.620 122.059 120.500 -0.101 0.000 2.720 68 R HA 0.533 4.874 4.340 0.002 0.000 0.272 68 R C -2.525 173.443 176.300 -0.555 0.000 0.991 68 R CA -1.913 54.043 56.100 -0.241 0.000 1.010 68 R CB 0.654 30.860 30.300 -0.156 0.000 1.141 68 R HN -0.081 nan 8.270 nan 0.000 0.494 69 P HA -0.069 nan 4.420 nan 0.000 0.262 69 P C 0.505 177.562 177.300 -0.405 0.000 1.182 69 P CA 1.185 63.668 63.100 -1.029 0.000 0.761 69 P CB 0.489 31.799 31.700 -0.650 0.000 0.795 70 G N 1.829 110.491 108.800 -0.229 0.000 2.241 70 G HA2 -0.162 3.799 3.960 0.002 0.000 0.244 70 G HA3 -0.162 3.799 3.960 0.002 0.000 0.244 70 G C 0.600 175.480 174.900 -0.034 0.000 0.998 70 G CA -0.152 44.900 45.100 -0.081 0.000 0.621 70 G HN 0.893 nan 8.290 nan 0.000 0.519 71 G N -0.550 108.222 108.800 -0.047 0.000 2.507 71 G HA2 0.456 4.417 3.960 0.002 0.000 0.271 71 G HA3 0.456 4.417 3.960 0.002 0.000 0.271 71 G C 0.642 175.587 174.900 0.075 0.000 1.189 71 G CA 0.365 45.473 45.100 0.014 0.000 0.859 71 G HN 0.252 nan 8.290 nan 0.000 0.542 72 N N 0.507 119.248 118.700 0.069 0.000 2.461 72 N HA 0.004 4.745 4.740 0.002 0.000 0.188 72 N C 1.451 177.009 175.510 0.080 0.000 1.134 72 N CA 0.429 53.523 53.050 0.074 0.000 0.878 72 N CB 0.158 38.677 38.487 0.054 0.000 0.972 72 N HN 0.439 nan 8.380 nan 0.000 0.456 73 A N -0.132 122.733 122.820 0.076 0.000 2.574 73 A HA 0.141 4.462 4.320 0.002 0.000 0.283 73 A C -0.597 176.976 177.584 -0.019 0.000 1.270 73 A CA -0.395 51.645 52.037 0.006 0.000 0.945 73 A CB -0.158 18.803 19.000 -0.065 0.000 1.127 73 A HN 0.406 nan 8.150 nan 0.000 0.522 74 Y N 0.687 120.938 120.300 -0.081 0.000 2.442 74 Y HA 0.595 5.146 4.550 0.001 0.000 0.344 74 Y C -2.809 173.065 175.900 -0.043 0.000 0.976 74 Y CA -2.108 55.946 58.100 -0.077 0.000 1.040 74 Y CB 2.468 40.887 38.460 -0.069 0.000 1.228 74 Y HN 0.124 nan 8.280 nan 0.000 0.451 75 P HA 0.169 nan 4.420 nan 0.000 0.344 75 P C -0.106 176.961 177.300 -0.389 0.000 1.321 75 P CA 0.201 62.770 63.100 -0.884 0.000 0.773 75 P CB 1.054 32.277 31.700 -0.795 0.000 1.723 76 N N -0.552 117.961 118.700 -0.313 0.000 2.137 76 N HA -0.167 4.574 4.740 0.002 0.000 0.190 76 N C 1.933 177.371 175.510 -0.121 0.000 1.017 76 N CA 1.047 53.989 53.050 -0.179 0.000 0.859 76 N CB -0.662 37.743 38.487 -0.137 0.000 1.002 76 N HN 0.362 nan 8.380 nan 0.000 0.428 77 R N 0.916 121.347 120.500 -0.115 0.000 2.081 77 R HA 0.027 4.367 4.340 0.002 0.000 0.235 77 R C 2.018 178.294 176.300 -0.040 0.000 1.131 77 R CA 1.053 57.115 56.100 -0.064 0.000 0.960 77 R CB 0.069 30.336 30.300 -0.056 0.000 0.856 77 R HN 0.185 nan 8.270 nan 0.000 0.436 78 R N -0.272 120.198 120.500 -0.049 0.000 2.073 78 R HA -0.102 4.239 4.340 0.002 0.000 0.229 78 R C 2.289 178.587 176.300 -0.005 0.000 1.120 78 R CA 1.448 57.543 56.100 -0.008 0.000 0.967 78 R CB -0.290 30.017 30.300 0.011 0.000 0.862 78 R HN 0.185 nan 8.270 nan 0.000 0.436 79 M N 0.951 120.518 119.600 -0.054 0.000 2.080 79 M HA -0.136 4.345 4.480 0.002 0.000 0.260 79 M C 2.118 178.415 176.300 -0.005 0.000 1.068 79 M CA 1.946 57.208 55.300 -0.063 0.000 1.109 79 M CB -0.466 32.046 32.600 -0.147 0.000 1.342 79 M HN 0.122 nan 8.290 nan 0.000 0.405 80 A N -0.220 122.591 122.820 -0.016 0.000 1.883 80 A HA -0.022 4.299 4.320 0.002 0.000 0.217 80 A C 2.415 180.019 177.584 0.034 0.000 1.186 80 A CA 2.466 54.508 52.037 0.007 0.000 0.624 80 A CB -1.587 17.409 19.000 -0.007 0.000 0.822 80 A HN 0.696 nan 8.150 nan 0.000 0.444 81 A N -1.152 121.690 122.820 0.037 0.000 1.908 81 A HA -0.233 4.088 4.320 0.002 0.000 0.218 81 A C 2.429 180.067 177.584 0.091 0.000 1.181 81 A CA 1.819 53.893 52.037 0.061 0.000 0.627 81 A CB -1.461 17.577 19.000 0.063 0.000 0.818 81 A HN 0.837 nan 8.150 nan 0.000 0.445 82 C N -0.464 118.894 119.300 0.096 0.000 2.432 82 C HA -0.056 4.405 4.460 0.002 0.000 0.277 82 C C 2.642 177.705 174.990 0.123 0.000 1.249 82 C CA 1.234 60.328 59.018 0.126 0.000 1.725 82 C CB -1.584 26.259 27.740 0.172 0.000 2.028 82 C HN 0.591 nan 8.230 nan 0.000 0.477 83 L N 0.658 121.949 121.223 0.113 0.000 2.083 83 L HA -0.134 4.207 4.340 0.002 0.000 0.209 83 L C 3.011 179.930 176.870 0.080 0.000 1.083 83 L CA 1.900 56.799 54.840 0.099 0.000 0.752 83 L CB -0.886 41.222 42.059 0.082 0.000 0.899 83 L HN 0.422 nan 8.230 nan 0.000 0.433 84 R N 0.473 121.017 120.500 0.073 0.000 2.081 84 R HA -0.195 4.146 4.340 0.002 0.000 0.235 84 R C 1.748 178.098 176.300 0.083 0.000 1.131 84 R CA 2.110 58.250 56.100 0.067 0.000 0.960 84 R CB -0.241 30.095 30.300 0.059 0.000 0.856 84 R HN 0.302 nan 8.270 nan 0.000 0.436 85 D N 0.384 120.849 120.400 0.107 0.000 2.149 85 D HA -0.176 4.465 4.640 0.002 0.000 0.198 85 D C 1.968 178.342 176.300 0.123 0.000 0.990 85 D CA 1.504 55.586 54.000 0.136 0.000 0.839 85 D CB -0.141 40.776 40.800 0.194 0.000 0.948 85 D HN 0.321 nan 8.370 nan 0.000 0.460 86 M N -0.031 119.631 119.600 0.104 0.000 2.132 86 M HA -0.134 4.347 4.480 0.002 0.000 0.263 86 M C 2.214 178.563 176.300 0.083 0.000 1.065 86 M CA 1.197 56.553 55.300 0.094 0.000 1.122 86 M CB -0.181 32.466 32.600 0.079 0.000 1.365 86 M HN -0.003 nan 8.290 nan 0.000 0.411 87 E N 1.127 121.365 120.200 0.064 0.000 2.077 87 E HA -0.179 4.172 4.350 0.002 0.000 0.193 87 E C 1.861 178.466 176.600 0.009 0.000 0.989 87 E CA 1.171 57.590 56.400 0.031 0.000 0.800 87 E CB -0.039 29.675 29.700 0.024 0.000 0.746 87 E HN 0.461 nan 8.360 nan 0.000 0.452 88 I N 0.692 121.292 120.570 0.050 0.000 2.127 88 I HA -0.310 3.861 4.170 0.002 0.000 0.241 88 I C 2.346 178.544 176.117 0.135 0.000 1.075 88 I CA 1.172 62.528 61.300 0.093 0.000 1.334 88 I CB -0.202 37.893 38.000 0.159 0.000 1.040 88 I HN 0.218 nan 8.210 nan 0.000 0.405 89 I N -0.128 120.516 120.570 0.123 0.000 2.226 89 I HA -0.288 3.883 4.170 0.002 0.000 0.245 89 I C 2.426 178.557 176.117 0.023 0.000 1.100 89 I CA 1.070 62.437 61.300 0.111 0.000 1.374 89 I CB -0.265 37.806 38.000 0.119 0.000 1.057 89 I HN 0.221 nan 8.210 nan 0.000 0.413 90 L N 0.869 122.104 121.223 0.020 0.000 2.131 90 L HA -0.180 4.161 4.340 0.002 0.000 0.210 90 L C 2.568 179.331 176.870 -0.178 0.000 1.092 90 L CA 1.699 56.528 54.840 -0.018 0.000 0.759 90 L CB -0.599 41.501 42.059 0.068 0.000 0.903 90 L HN 0.091 nan 8.230 nan 0.000 0.435 91 R N -2.090 118.249 120.500 -0.269 0.000 2.066 91 R HA -0.187 4.154 4.340 0.002 0.000 0.232 91 R C 2.244 177.946 176.300 -0.996 0.000 1.131 91 R CA 1.737 57.467 56.100 -0.616 0.000 0.955 91 R CB -0.429 29.498 30.300 -0.622 0.000 0.851 91 R HN 0.373 nan 8.270 nan 0.000 0.432 92 Y N -0.253 119.739 120.300 -0.514 0.000 2.293 92 Y HA -0.137 4.414 4.550 0.002 0.000 0.291 92 Y C 2.214 177.945 175.900 -0.281 0.000 1.137 92 Y CA 0.933 58.822 58.100 -0.351 0.000 1.202 92 Y CB -0.177 38.204 38.460 -0.132 0.000 0.990 92 Y HN -0.108 nan 8.280 nan 0.000 0.537 93 V N -0.256 119.540 119.914 -0.197 0.000 2.295 93 V HA -0.314 3.807 4.120 0.002 0.000 0.246 93 V C 2.414 178.349 176.094 -0.265 0.000 1.049 93 V CA 2.221 64.332 62.300 -0.315 0.000 1.024 93 V CB -1.056 30.373 31.823 -0.657 0.000 0.648 93 V HN 0.579 nan 8.190 nan 0.000 0.447 94 S N -0.928 114.625 115.700 -0.244 0.000 2.402 94 S HA -0.213 4.258 4.470 0.002 0.000 0.229 94 S C 2.017 176.606 174.600 -0.019 0.000 1.021 94 S CA 1.336 59.461 58.200 -0.124 0.000 0.974 94 S CB -0.658 62.469 63.200 -0.121 0.000 0.800 94 S HN 0.523 nan 8.310 nan 0.000 0.484 95 Y N 2.492 122.715 120.300 -0.128 0.000 2.128 95 Y HA 0.089 4.639 4.550 0.001 0.000 0.284 95 Y C 3.105 178.917 175.900 -0.146 0.000 1.154 95 Y CA 0.002 58.033 58.100 -0.115 0.000 1.149 95 Y CB -1.524 36.876 38.460 -0.101 0.000 0.976 95 Y HN 0.401 nan 8.280 nan 0.000 0.505 96 A N -0.317 122.455 122.820 -0.080 0.000 1.940 96 A HA -0.174 4.147 4.320 0.002 0.000 0.219 96 A C 2.298 179.609 177.584 -0.455 0.000 1.176 96 A CA 1.597 53.387 52.037 -0.413 0.000 0.631 96 A CB -1.059 17.445 19.000 -0.827 0.000 0.814 96 A HN 0.387 nan 8.150 nan 0.000 0.446 97 L N -1.018 120.073 121.223 -0.221 0.000 2.141 97 L HA -0.053 4.288 4.340 0.002 0.000 0.209 97 L C 2.186 179.106 176.870 0.083 0.000 1.094 97 L CA 1.637 56.523 54.840 0.078 0.000 0.763 97 L CB -0.502 41.647 42.059 0.149 0.000 0.908 97 L HN 0.380 nan 8.230 nan 0.000 0.437 98 L N -0.427 120.829 121.223 0.055 0.000 2.056 98 L HA -0.004 4.337 4.340 0.002 0.000 0.207 98 L C 2.459 179.371 176.870 0.069 0.000 1.078 98 L CA 1.972 56.852 54.840 0.068 0.000 0.749 98 L CB -0.982 41.114 42.059 0.062 0.000 0.901 98 L HN 0.223 nan 8.230 nan 0.000 0.433 99 A N -0.630 122.211 122.820 0.036 0.000 1.969 99 A HA 0.154 4.475 4.320 0.002 0.000 0.218 99 A C 1.871 179.493 177.584 0.064 0.000 1.169 99 A CA 1.167 53.231 52.037 0.044 0.000 0.635 99 A CB -1.185 17.814 19.000 -0.002 0.000 0.810 99 A HN 0.960 nan 8.150 nan 0.000 0.445 100 G N -1.209 107.628 108.800 0.062 0.000 2.160 100 G HA2 -0.187 3.774 3.960 0.002 0.000 0.251 100 G HA3 -0.187 3.774 3.960 0.002 0.000 0.251 100 G C -0.208 174.763 174.900 0.118 0.000 1.008 100 G CA 0.724 45.893 45.100 0.116 0.000 0.724 100 G HN 0.867 nan 8.290 nan 0.000 0.514 101 D N -2.043 118.376 120.400 0.031 0.000 2.886 101 D HA 0.658 5.299 4.640 0.002 0.000 0.216 101 D C 0.679 176.905 176.300 -0.124 0.000 1.256 101 D CA 0.378 54.393 54.000 0.024 0.000 0.844 101 D CB 0.719 41.529 40.800 0.017 0.000 1.669 101 D HN 0.509 nan 8.370 nan 0.000 0.513 102 A N 1.883 124.689 122.820 -0.023 0.000 2.238 102 A HA 0.073 4.393 4.320 0.002 0.000 0.208 102 A C 1.898 179.456 177.584 -0.042 0.000 1.177 102 A CA 1.035 53.025 52.037 -0.078 0.000 0.804 102 A CB -0.526 18.559 19.000 0.141 0.000 0.823 102 A HN 0.536 nan 8.150 nan 0.000 0.482 103 S N -0.461 115.226 115.700 -0.022 0.000 2.382 103 S HA -0.153 4.318 4.470 0.002 0.000 0.228 103 S C 1.807 176.399 174.600 -0.014 0.000 1.027 103 S CA 1.414 59.608 58.200 -0.011 0.000 0.991 103 S CB -0.927 62.272 63.200 -0.002 0.000 0.823 103 S HN 0.498 nan 8.310 nan 0.000 0.469 104 V N 1.220 121.133 119.914 -0.001 0.000 2.343 104 V HA -0.066 4.055 4.120 0.002 0.000 0.247 104 V C 2.355 178.478 176.094 0.048 0.000 1.051 104 V CA 1.925 64.258 62.300 0.056 0.000 1.036 104 V CB -0.536 31.362 31.823 0.125 0.000 0.654 104 V HN 0.565 nan 8.190 nan 0.000 0.451 105 L N 0.615 121.851 121.223 0.021 0.000 1.994 105 L HA -0.130 4.211 4.340 0.002 0.000 0.208 105 L C 2.420 179.229 176.870 -0.103 0.000 1.071 105 L CA 2.782 57.602 54.840 -0.033 0.000 0.745 105 L CB -1.080 40.954 42.059 -0.042 0.000 0.892 105 L HN 0.502 nan 8.230 nan 0.000 0.431 106 E N -0.133 120.031 120.200 -0.060 0.000 2.058 106 E HA -0.231 4.120 4.350 0.002 0.000 0.194 106 E C 1.832 178.382 176.600 -0.083 0.000 0.997 106 E CA 2.018 58.385 56.400 -0.055 0.000 0.801 106 E CB -0.314 29.373 29.700 -0.021 0.000 0.746 106 E HN 0.598 nan 8.360 nan 0.000 0.450 107 D N -0.532 119.821 120.400 -0.079 0.000 2.123 107 D HA -0.041 4.600 4.640 0.002 0.000 0.200 107 D C 1.608 177.833 176.300 -0.126 0.000 0.976 107 D CA 0.957 54.910 54.000 -0.078 0.000 0.831 107 D CB -0.112 40.661 40.800 -0.046 0.000 0.974 107 D HN 0.198 nan 8.370 nan 0.000 0.469 108 R N -0.948 119.428 120.500 -0.206 0.000 2.362 108 R HA 0.240 4.581 4.340 0.002 0.000 0.227 108 R C 1.177 177.125 176.300 -0.587 0.000 0.905 108 R CA -0.049 55.862 56.100 -0.315 0.000 1.067 108 R CB 0.648 30.817 30.300 -0.219 0.000 1.078 108 R HN 0.179 nan 8.270 nan 0.000 0.516 109 C N -1.243 117.750 119.300 -0.512 0.000 2.947 109 C HA 0.263 4.724 4.460 0.002 0.000 0.453 109 C C 1.777 176.635 174.990 -0.219 0.000 1.467 109 C CA -0.185 58.555 59.018 -0.464 0.000 2.442 109 C CB -0.229 27.143 27.740 -0.614 0.000 2.794 109 C HN 0.344 nan 8.230 nan 0.000 0.543 110 L N 1.842 122.970 121.223 -0.159 0.000 2.270 110 L HA 0.105 4.446 4.340 0.002 0.000 0.210 110 L C 0.577 177.403 176.870 -0.073 0.000 1.104 110 L CA 0.638 55.430 54.840 -0.080 0.000 0.804 110 L CB -0.766 41.269 42.059 -0.040 0.000 0.937 110 L HN 0.442 nan 8.230 nan 0.000 0.450 111 N N 1.177 119.825 118.700 -0.086 0.000 2.429 111 N HA 0.090 4.831 4.740 0.002 0.000 0.271 111 N C 0.991 176.457 175.510 -0.073 0.000 1.272 111 N CA 1.145 54.154 53.050 -0.067 0.000 0.921 111 N CB 0.445 38.892 38.487 -0.067 0.000 1.128 111 N HN 0.341 nan 8.380 nan 0.000 0.481 112 G N 2.687 111.453 108.800 -0.057 0.000 2.159 112 G HA2 -0.310 3.651 3.960 0.002 0.000 0.256 112 G HA3 -0.310 3.651 3.960 0.002 0.000 0.256 112 G C 0.726 175.571 174.900 -0.092 0.000 0.977 112 G CA 0.421 45.484 45.100 -0.061 0.000 0.652 112 G HN 0.577 nan 8.290 nan 0.000 0.531 113 L N 0.963 122.119 121.223 -0.111 0.000 2.072 113 L HA 0.309 4.650 4.340 0.002 0.000 0.205 113 L C 2.579 179.335 176.870 -0.190 0.000 1.079 113 L CA 2.987 57.699 54.840 -0.213 0.000 0.752 113 L CB -0.550 41.396 42.059 -0.188 0.000 0.906 113 L HN 0.370 nan 8.230 nan 0.000 0.436 114 K N -0.541 119.855 120.400 -0.006 0.000 2.063 114 K HA -0.241 4.080 4.320 0.002 0.000 0.208 114 K C 1.853 178.496 176.600 0.071 0.000 1.048 114 K CA 1.857 58.210 56.287 0.110 0.000 0.928 114 K CB 0.018 32.572 32.500 0.090 0.000 0.713 114 K HN 0.311 nan 8.250 nan 0.000 0.442 115 E N -0.094 120.110 120.200 0.007 0.000 2.077 115 E HA -0.119 4.232 4.350 0.002 0.000 0.193 115 E C 1.956 178.550 176.600 -0.009 0.000 0.989 115 E CA 1.774 58.175 56.400 0.003 0.000 0.800 115 E CB -0.413 29.279 29.700 -0.013 0.000 0.746 115 E HN 0.289 nan 8.360 nan 0.000 0.452 116 T N 0.258 114.768 114.554 -0.075 0.000 2.635 116 T HA -0.188 4.163 4.350 0.002 0.000 0.267 116 T C 1.389 176.069 174.700 -0.033 0.000 1.040 116 T CA 1.485 63.519 62.100 -0.109 0.000 1.156 116 T CB -0.480 68.243 68.868 -0.241 0.000 0.863 116 T HN 0.154 nan 8.240 nan 0.000 0.430 117 Y N 0.947 121.254 120.300 0.011 0.000 2.181 117 Y HA -0.068 4.483 4.550 0.001 0.000 0.288 117 Y C 2.594 178.503 175.900 0.016 0.000 1.146 117 Y CA -0.240 57.870 58.100 0.016 0.000 1.164 117 Y CB -1.153 37.318 38.460 0.018 0.000 0.982 117 Y HN 0.020 nan 8.280 nan 0.000 0.515 118 V N -0.271 119.747 119.914 0.174 0.000 2.343 118 V HA -0.320 3.801 4.120 0.002 0.000 0.247 118 V C 2.539 178.677 176.094 0.072 0.000 1.051 118 V CA 1.688 64.048 62.300 0.100 0.000 1.036 118 V CB -1.404 30.462 31.823 0.071 0.000 0.654 118 V HN 0.435 nan 8.190 nan 0.000 0.451 119 A N -0.440 122.415 122.820 0.058 0.000 1.940 119 A HA -0.157 4.164 4.320 0.002 0.000 0.219 119 A C 2.167 179.781 177.584 0.050 0.000 1.176 119 A CA 1.753 53.814 52.037 0.041 0.000 0.631 119 A CB -0.502 18.511 19.000 0.022 0.000 0.814 119 A HN 0.522 nan 8.150 nan 0.000 0.446 120 L N -1.516 119.752 121.223 0.074 0.000 2.395 120 L HA 0.121 4.462 4.340 0.002 0.000 0.218 120 L C 1.749 178.666 176.870 0.078 0.000 1.130 120 L CA 0.607 55.496 54.840 0.082 0.000 0.826 120 L CB -0.249 41.883 42.059 0.121 0.000 0.941 120 L HN 0.608 nan 8.230 nan 0.000 0.451 121 G N 0.165 109.012 108.800 0.078 0.000 2.147 121 G HA2 -0.254 3.707 3.960 0.002 0.000 0.244 121 G HA3 -0.254 3.707 3.960 0.002 0.000 0.244 121 G C 0.270 175.204 174.900 0.056 0.000 1.005 121 G CA 0.311 45.447 45.100 0.059 0.000 0.713 121 G HN 0.266 nan 8.290 nan 0.000 0.515 122 T N 3.086 117.687 114.554 0.078 0.000 2.832 122 T HA 0.482 4.833 4.350 0.002 0.000 0.296 122 T C -1.843 172.833 174.700 -0.040 0.000 0.968 122 T CA -0.461 61.650 62.100 0.019 0.000 1.107 122 T CB 1.766 70.654 68.868 0.033 0.000 0.916 122 T HN 0.209 nan 8.240 nan 0.000 0.517 123 P HA 0.125 nan 4.420 nan 0.000 0.274 123 P C 1.132 178.361 177.300 -0.119 0.000 1.291 123 P CA -0.256 62.809 63.100 -0.058 0.000 0.815 123 P CB 0.464 32.144 31.700 -0.034 0.000 0.897 124 T N 1.735 116.236 114.554 -0.089 0.000 2.788 124 T HA -0.159 4.192 4.350 0.002 0.000 0.268 124 T C 1.659 176.312 174.700 -0.078 0.000 1.044 124 T CA 0.859 62.896 62.100 -0.104 0.000 1.139 124 T CB -0.394 68.483 68.868 0.014 0.000 0.867 124 T HN 0.257 nan 8.240 nan 0.000 0.454 125 R N 1.040 121.512 120.500 -0.047 0.000 2.148 125 R HA 0.058 4.399 4.340 0.002 0.000 0.227 125 R C 2.845 179.114 176.300 -0.052 0.000 1.103 125 R CA 1.363 57.442 56.100 -0.035 0.000 0.983 125 R CB -0.336 29.951 30.300 -0.021 0.000 0.874 125 R HN 0.415 nan 8.270 nan 0.000 0.451 126 S N 0.260 115.918 115.700 -0.070 0.000 2.387 126 S HA -0.055 4.416 4.470 0.002 0.000 0.226 126 S C 2.097 176.631 174.600 -0.110 0.000 1.026 126 S CA 0.850 59.002 58.200 -0.081 0.000 0.972 126 S CB 0.023 63.185 63.200 -0.063 0.000 0.814 126 S HN 0.056 nan 8.310 nan 0.000 0.477 127 V N 2.336 122.158 119.914 -0.155 0.000 2.295 127 V HA -0.189 3.932 4.120 0.002 0.000 0.246 127 V C 2.725 178.777 176.094 -0.069 0.000 1.049 127 V CA 1.679 63.880 62.300 -0.165 0.000 1.024 127 V CB -1.325 30.283 31.823 -0.358 0.000 0.648 127 V HN 0.527 nan 8.190 nan 0.000 0.447 128 A N 0.496 123.288 122.820 -0.047 0.000 1.917 128 A HA -0.313 4.008 4.320 0.002 0.000 0.219 128 A C 2.315 179.892 177.584 -0.011 0.000 1.182 128 A CA 2.467 54.503 52.037 -0.002 0.000 0.633 128 A CB -0.590 18.412 19.000 0.004 0.000 0.819 128 A HN 0.463 nan 8.150 nan 0.000 0.448 129 R N 0.156 120.632 120.500 -0.040 0.000 2.081 129 R HA -0.028 4.313 4.340 0.002 0.000 0.235 129 R C 2.155 178.415 176.300 -0.067 0.000 1.131 129 R CA 1.925 57.993 56.100 -0.054 0.000 0.960 129 R CB -1.000 29.259 30.300 -0.069 0.000 0.856 129 R HN 0.409 nan 8.270 nan 0.000 0.436 130 A N -0.255 122.517 122.820 -0.080 0.000 1.883 130 A HA -0.133 4.188 4.320 0.002 0.000 0.217 130 A C 2.336 179.907 177.584 -0.021 0.000 1.186 130 A CA 1.936 53.925 52.037 -0.080 0.000 0.624 130 A CB -0.821 18.130 19.000 -0.083 0.000 0.822 130 A HN 0.188 nan 8.150 nan 0.000 0.444 131 V N -0.135 119.795 119.914 0.027 0.000 2.343 131 V HA -0.286 3.835 4.120 0.002 0.000 0.247 131 V C 2.740 178.861 176.094 0.044 0.000 1.051 131 V CA 2.391 64.757 62.300 0.110 0.000 1.036 131 V CB -0.781 31.137 31.823 0.158 0.000 0.654 131 V HN 0.756 nan 8.190 nan 0.000 0.451 132 Q N 0.237 120.031 119.800 -0.010 0.000 2.079 132 Q HA -0.141 4.200 4.340 0.002 0.000 0.200 132 Q C 2.009 177.933 176.000 -0.126 0.000 0.974 132 Q CA 1.855 57.617 55.803 -0.067 0.000 0.840 132 Q CB -0.460 28.252 28.738 -0.042 0.000 0.898 132 Q HN 0.616 nan 8.270 nan 0.000 0.430 133 L N -0.535 120.628 121.223 -0.101 0.000 2.083 133 L HA -0.165 4.176 4.340 0.002 0.000 0.209 133 L C 2.538 179.331 176.870 -0.128 0.000 1.083 133 L CA 1.210 55.987 54.840 -0.106 0.000 0.752 133 L CB -0.419 41.588 42.059 -0.087 0.000 0.899 133 L HN 0.354 nan 8.230 nan 0.000 0.433 134 M N -0.502 119.025 119.600 -0.121 0.000 2.132 134 M HA -0.225 4.256 4.480 0.002 0.000 0.263 134 M C 2.408 178.434 176.300 -0.457 0.000 1.065 134 M CA 1.591 56.815 55.300 -0.127 0.000 1.122 134 M CB -0.339 32.297 32.600 0.061 0.000 1.365 134 M HN 0.157 nan 8.290 nan 0.000 0.411 135 K N 0.897 120.773 120.400 -0.873 0.000 2.032 135 K HA -0.217 4.104 4.320 0.002 0.000 0.209 135 K C 1.584 177.841 176.600 -0.571 0.000 1.048 135 K CA 1.821 57.296 56.287 -1.353 0.000 0.927 135 K CB -0.017 31.941 32.500 -0.904 0.000 0.712 135 K HN 0.383 nan 8.250 nan 0.000 0.441 136 E N -0.490 119.511 120.200 -0.333 0.000 2.051 136 E HA -0.140 4.211 4.350 0.002 0.000 0.192 136 E C 1.999 178.502 176.600 -0.161 0.000 0.991 136 E CA 1.853 58.136 56.400 -0.196 0.000 0.799 136 E CB -0.053 29.561 29.700 -0.143 0.000 0.748 136 E HN 0.373 nan 8.360 nan 0.000 0.449 137 T N 0.871 115.342 114.554 -0.137 0.000 2.777 137 T HA -0.091 4.260 4.350 0.002 0.000 0.266 137 T C 2.014 176.722 174.700 0.014 0.000 1.040 137 T CA 1.059 63.113 62.100 -0.077 0.000 1.141 137 T CB -0.205 68.667 68.868 0.006 0.000 0.868 137 T HN 0.233 nan 8.240 nan 0.000 0.444 138 A N 1.377 124.207 122.820 0.016 0.000 1.877 138 A HA -0.026 4.295 4.320 0.002 0.000 0.216 138 A C 2.291 179.949 177.584 0.123 0.000 1.186 138 A CA 1.249 53.373 52.037 0.144 0.000 0.620 138 A CB -0.844 18.256 19.000 0.167 0.000 0.822 138 A HN 0.503 nan 8.150 nan 0.000 0.443 139 I N -0.275 120.298 120.570 0.004 0.000 2.286 139 I HA -0.213 3.958 4.170 0.002 0.000 0.248 139 I C 2.684 178.794 176.117 -0.012 0.000 1.115 139 I CA 1.009 62.316 61.300 0.012 0.000 1.392 139 I CB -0.624 37.355 38.000 -0.036 0.000 1.065 139 I HN 0.420 nan 8.210 nan 0.000 0.418 140 G N 0.214 108.965 108.800 -0.082 0.000 2.469 140 G HA2 -0.292 3.669 3.960 0.002 0.000 0.219 140 G HA3 -0.292 3.669 3.960 0.002 0.000 0.219 140 G C 1.449 176.251 174.900 -0.163 0.000 1.150 140 G CA 0.846 45.848 45.100 -0.163 0.000 0.763 140 G HN 0.278 nan 8.290 nan 0.000 0.561 141 Y N 0.385 120.686 120.300 0.001 0.000 2.242 141 Y HA -0.024 4.527 4.550 0.001 0.000 0.291 141 Y C 3.043 178.956 175.900 0.021 0.000 1.137 141 Y CA 0.548 58.655 58.100 0.012 0.000 1.181 141 Y CB -0.595 37.877 38.460 0.019 0.000 0.989 141 Y HN 0.044 nan 8.280 nan 0.000 0.527 142 V N 0.485 120.505 119.914 0.177 0.000 2.392 142 V HA -0.300 3.821 4.120 0.002 0.000 0.249 142 V C 1.718 177.859 176.094 0.078 0.000 1.059 142 V CA 2.053 64.425 62.300 0.120 0.000 1.051 142 V CB -0.475 31.413 31.823 0.109 0.000 0.658 142 V HN 0.468 nan 8.190 nan 0.000 0.455 143 N N -0.310 118.419 118.700 0.049 0.000 2.463 143 N HA 0.003 4.744 4.740 0.002 0.000 0.181 143 N C 0.865 176.386 175.510 0.018 0.000 1.078 143 N CA 0.580 53.642 53.050 0.021 0.000 0.902 143 N CB 0.378 38.862 38.487 -0.005 0.000 0.970 143 N HN 0.389 nan 8.380 nan 0.000 0.451 144 S N 1.394 117.114 115.700 0.033 0.000 2.422 144 S HA 0.255 4.726 4.470 0.002 0.000 0.226 144 S C -2.217 172.437 174.600 0.091 0.000 1.242 144 S CA -0.981 57.240 58.200 0.035 0.000 1.231 144 S CB 1.312 64.499 63.200 -0.021 0.000 1.067 144 S HN 0.234 nan 8.310 nan 0.000 0.462 145 P HA 0.345 nan 4.420 nan 0.000 0.289 145 P C -0.452 176.882 177.300 0.057 0.000 1.299 145 P CA -0.409 62.739 63.100 0.079 0.000 0.766 145 P CB 0.750 32.487 31.700 0.062 0.000 1.226 146 S N -1.428 114.300 115.700 0.047 0.000 2.640 146 S HA 0.514 4.984 4.470 0.002 0.000 0.320 146 S C 0.630 175.246 174.600 0.027 0.000 1.097 146 S CA 0.252 58.474 58.200 0.036 0.000 1.092 146 S CB -0.857 62.364 63.200 0.035 0.000 0.988 146 S HN 0.922 nan 8.310 nan 0.000 0.470 147 G N 2.995 111.809 108.800 0.023 0.000 2.160 147 G HA2 -0.208 3.753 3.960 0.002 0.000 0.251 147 G HA3 -0.208 3.753 3.960 0.002 0.000 0.251 147 G C 0.060 174.972 174.900 0.020 0.000 1.008 147 G CA 0.253 45.365 45.100 0.019 0.000 0.724 147 G HN 0.905 nan 8.290 nan 0.000 0.514 148 V N 0.864 120.792 119.914 0.023 0.000 2.732 148 V HA 0.443 4.564 4.120 0.002 0.000 0.297 148 V C 1.379 177.486 176.094 0.021 0.000 1.060 148 V CA 0.138 62.452 62.300 0.024 0.000 1.038 148 V CB 1.402 33.242 31.823 0.029 0.000 1.003 148 V HN 0.363 nan 8.190 nan 0.000 0.481 149 T N 5.450 120.016 114.554 0.019 0.000 2.908 149 T HA 0.080 4.431 4.350 0.002 0.000 0.301 149 T C 0.518 175.228 174.700 0.018 0.000 1.019 149 T CA -0.105 62.005 62.100 0.017 0.000 1.152 149 T CB -0.124 68.754 68.868 0.017 0.000 0.966 149 T HN 0.451 nan 8.240 nan 0.000 0.540 150 R N 2.075 122.584 120.500 0.015 0.000 2.537 150 R HA 0.522 4.863 4.340 0.002 0.000 0.280 150 R C 0.719 177.027 176.300 0.014 0.000 1.058 150 R CA 0.029 56.138 56.100 0.014 0.000 1.057 150 R CB 0.656 30.962 30.300 0.011 0.000 0.973 150 R HN 0.933 nan 8.270 nan 0.000 0.438 151 G N 0.832 109.641 108.800 0.014 0.000 2.341 151 G HA2 0.034 3.995 3.960 0.002 0.000 0.299 151 G HA3 0.034 3.995 3.960 0.002 0.000 0.299 151 G C -1.881 173.027 174.900 0.014 0.000 1.274 151 G CA -0.665 44.444 45.100 0.014 0.000 0.853 151 G HN 0.447 nan 8.290 nan 0.000 0.493 152 D N -0.919 119.489 120.400 0.013 0.000 2.329 152 D HA 0.535 5.176 4.640 0.002 0.000 0.232 152 D C 0.498 176.807 176.300 0.016 0.000 1.088 152 D CA -0.377 53.630 54.000 0.012 0.000 0.835 152 D CB 0.907 41.712 40.800 0.009 0.000 1.078 152 D HN 0.380 nan 8.370 nan 0.000 0.495 153 C N 2.910 122.220 119.300 0.017 0.000 2.994 153 C HA 0.121 4.582 4.460 0.002 0.000 0.284 153 C C 2.223 177.224 174.990 0.019 0.000 1.404 153 C CA 0.137 59.169 59.018 0.023 0.000 1.775 153 C CB -1.563 26.195 27.740 0.031 0.000 2.458 153 C HN 0.763 nan 8.230 nan 0.000 0.593 154 S N 2.123 117.830 115.700 0.011 0.000 2.370 154 S HA -0.180 4.291 4.470 0.002 0.000 0.226 154 S C 2.036 176.638 174.600 0.003 0.000 1.033 154 S CA 1.598 59.802 58.200 0.006 0.000 1.011 154 S CB -0.402 62.798 63.200 0.001 0.000 0.852 154 S HN 0.639 nan 8.310 nan 0.000 0.457 155 A N 1.961 124.783 122.820 0.003 0.000 1.877 155 A HA 0.101 4.422 4.320 0.002 0.000 0.216 155 A C 2.379 179.962 177.584 -0.002 0.000 1.186 155 A CA 1.559 53.594 52.037 -0.003 0.000 0.620 155 A CB -0.915 18.084 19.000 -0.001 0.000 0.822 155 A HN 0.541 nan 8.150 nan 0.000 0.443 156 L N -0.732 120.500 121.223 0.015 0.000 2.056 156 L HA -0.141 4.200 4.340 0.002 0.000 0.207 156 L C 2.549 179.439 176.870 0.034 0.000 1.078 156 L CA 0.914 55.772 54.840 0.030 0.000 0.749 156 L CB -0.410 41.679 42.059 0.049 0.000 0.901 156 L HN 0.246 nan 8.230 nan 0.000 0.433 157 V N 0.260 120.194 119.914 0.032 0.000 2.332 157 V HA -0.299 3.822 4.120 0.002 0.000 0.248 157 V C 2.204 178.308 176.094 0.017 0.000 1.055 157 V CA 1.900 64.223 62.300 0.037 0.000 1.038 157 V CB -0.662 31.177 31.823 0.026 0.000 0.651 157 V HN 0.517 nan 8.190 nan 0.000 0.450 158 N N -0.154 118.541 118.700 -0.008 0.000 2.166 158 N HA -0.183 4.558 4.740 0.002 0.000 0.186 158 N C 1.890 177.352 175.510 -0.079 0.000 1.019 158 N CA 1.484 54.515 53.050 -0.031 0.000 0.856 158 N CB -0.281 38.187 38.487 -0.032 0.000 0.993 158 N HN 0.646 nan 8.380 nan 0.000 0.426 159 E N 0.715 120.851 120.200 -0.107 0.000 2.072 159 E HA -0.072 4.279 4.350 0.002 0.000 0.191 159 E C 1.803 178.159 176.600 -0.407 0.000 0.985 159 E CA 0.890 57.133 56.400 -0.262 0.000 0.801 159 E CB 0.010 29.613 29.700 -0.161 0.000 0.750 159 E HN 0.284 nan 8.360 nan 0.000 0.452 160 A N 1.480 124.247 122.820 -0.089 0.000 1.883 160 A HA -0.173 4.148 4.320 0.002 0.000 0.217 160 A C 2.437 180.135 177.584 0.191 0.000 1.186 160 A CA 2.063 54.170 52.037 0.116 0.000 0.624 160 A CB -0.912 18.227 19.000 0.232 0.000 0.822 160 A HN 0.420 nan 8.150 nan 0.000 0.444 161 A N -0.201 122.701 122.820 0.137 0.000 1.917 161 A HA -0.179 4.142 4.320 0.002 0.000 0.219 161 A C 2.476 180.111 177.584 0.085 0.000 1.182 161 A CA 2.901 55.029 52.037 0.152 0.000 0.633 161 A CB -1.625 17.403 19.000 0.047 0.000 0.819 161 A HN 0.890 nan 8.150 nan 0.000 0.448 162 T N -3.125 111.374 114.554 -0.092 0.000 2.759 162 T HA -0.232 4.119 4.350 0.002 0.000 0.269 162 T C 1.748 176.420 174.700 -0.046 0.000 1.042 162 T CA 1.706 63.730 62.100 -0.128 0.000 1.140 162 T CB -0.645 68.067 68.868 -0.259 0.000 0.864 162 T HN 0.444 nan 8.240 nan 0.000 0.455 163 Y N 0.753 121.078 120.300 0.041 0.000 2.200 163 Y HA 0.187 4.738 4.550 0.001 0.000 0.290 163 Y C 2.236 178.109 175.900 -0.045 0.000 1.137 163 Y CA -0.254 57.824 58.100 -0.037 0.000 1.163 163 Y CB -1.209 37.178 38.460 -0.122 0.000 0.988 163 Y HN 0.183 nan 8.280 nan 0.000 0.518 164 F N 0.649 120.696 119.950 0.161 0.000 2.102 164 F HA -0.204 4.324 4.527 0.001 0.000 0.298 164 F C 2.079 177.919 175.800 0.066 0.000 1.105 164 F CA 1.712 59.770 58.000 0.097 0.000 1.239 164 F CB -0.570 38.469 39.000 0.064 0.000 0.991 164 F HN 0.025 nan 8.300 nan 0.000 0.474 165 D N -0.039 120.503 120.400 0.236 0.000 2.178 165 D HA -0.129 4.512 4.640 0.002 0.000 0.202 165 D C 2.103 178.464 176.300 0.102 0.000 0.974 165 D CA 1.038 55.117 54.000 0.131 0.000 0.841 165 D CB -0.301 40.547 40.800 0.079 0.000 0.953 165 D HN 0.206 nan 8.370 nan 0.000 0.478 166 K N 0.670 121.134 120.400 0.107 0.000 2.026 166 K HA -0.065 4.256 4.320 0.002 0.000 0.208 166 K C 2.090 178.741 176.600 0.084 0.000 1.048 166 K CA 1.282 57.623 56.287 0.090 0.000 0.929 166 K CB -0.124 32.443 32.500 0.111 0.000 0.713 166 K HN 0.033 nan 8.250 nan 0.000 0.439 167 A N 1.131 124.011 122.820 0.099 0.000 1.877 167 A HA -0.156 4.165 4.320 0.002 0.000 0.216 167 A C 2.357 180.000 177.584 0.098 0.000 1.186 167 A CA 2.031 54.122 52.037 0.091 0.000 0.620 167 A CB -0.978 18.081 19.000 0.098 0.000 0.822 167 A HN 0.349 nan 8.150 nan 0.000 0.443 168 A N -0.233 122.652 122.820 0.109 0.000 1.877 168 A HA 0.140 4.461 4.320 0.002 0.000 0.216 168 A C 2.516 180.139 177.584 0.065 0.000 1.186 168 A CA 2.273 54.362 52.037 0.086 0.000 0.620 168 A CB -1.060 17.990 19.000 0.083 0.000 0.822 168 A HN 1.112 nan 8.150 nan 0.000 0.443 169 A N -1.037 121.819 122.820 0.061 0.000 1.930 169 A HA -0.059 4.262 4.320 0.002 0.000 0.217 169 A C 2.457 180.069 177.584 0.047 0.000 1.175 169 A CA 2.050 54.115 52.037 0.047 0.000 0.627 169 A CB -0.827 18.198 19.000 0.041 0.000 0.815 169 A HN 0.565 nan 8.150 nan 0.000 0.443 170 S N -0.713 115.019 115.700 0.054 0.000 2.402 170 S HA -0.056 4.415 4.470 0.002 0.000 0.229 170 S C 1.811 176.451 174.600 0.066 0.000 1.021 170 S CA 1.335 59.565 58.200 0.050 0.000 0.974 170 S CB -0.428 62.798 63.200 0.043 0.000 0.800 170 S HN 0.495 nan 8.310 nan 0.000 0.484 171 I N 1.310 121.933 120.570 0.088 0.000 2.339 171 I HA 0.148 4.319 4.170 0.002 0.000 0.245 171 I C 1.638 177.812 176.117 0.095 0.000 1.096 171 I CA 0.323 61.702 61.300 0.132 0.000 1.408 171 I CB -0.583 37.514 38.000 0.163 0.000 1.092 171 I HN 0.283 nan 8.210 nan 0.000 0.423 172 A N 0.000 122.855 122.820 0.058 0.000 2.254 172 A HA 0.000 4.321 4.320 0.002 0.000 0.244 172 A CA 0.000 52.057 52.037 0.033 0.000 0.836 172 A CB 0.000 19.014 19.000 0.023 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486