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_L 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 -0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 Q N 2.323 122.126 119.800 0.006 0.000 2.297 2 Q HA 0.579 4.918 4.340 -0.000 0.000 0.268 2 Q C -1.194 174.823 176.000 0.028 0.000 1.045 2 Q CA -0.446 55.368 55.803 0.019 0.000 0.861 2 Q CB 2.350 31.099 28.738 0.018 0.000 1.344 2 Q HN 0.793 nan 8.270 nan 0.000 0.452 3 D N -1.215 119.221 120.400 0.060 0.000 2.654 3 D HA 0.482 5.121 4.640 -0.000 0.000 0.255 3 D C 0.488 176.833 176.300 0.075 0.000 1.101 3 D CA -0.502 53.549 54.000 0.085 0.000 1.116 3 D CB 0.299 41.188 40.800 0.150 0.000 1.348 3 D HN 0.387 nan 8.370 nan 0.000 0.609 4 A N -0.673 122.163 122.820 0.025 0.000 1.940 4 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 4 A C 1.919 179.395 177.584 -0.180 0.000 1.176 4 A CA 1.241 53.199 52.037 -0.133 0.000 0.631 4 A CB -1.125 17.697 19.000 -0.296 0.000 0.814 4 A HN 0.516 nan 8.150 nan 0.000 0.446 5 F N -0.478 119.482 119.950 0.016 0.000 2.163 5 F HA -0.063 4.464 4.527 -0.000 0.000 0.297 5 F C 2.784 178.588 175.800 0.007 0.000 1.094 5 F CA 1.605 59.613 58.000 0.012 0.000 1.290 5 F CB -0.934 38.072 39.000 0.010 0.000 1.017 5 F HN 0.078 nan 8.300 nan 0.000 0.483 6 T N -0.081 114.598 114.554 0.208 0.000 2.777 6 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 6 T C 2.116 176.851 174.700 0.059 0.000 1.040 6 T CA 1.097 63.261 62.100 0.108 0.000 1.141 6 T CB -0.173 68.749 68.868 0.089 0.000 0.868 6 T HN 0.098 nan 8.240 nan 0.000 0.444 7 K N 0.684 121.110 120.400 0.044 0.000 2.063 7 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 7 K C 2.425 179.033 176.600 0.014 0.000 1.048 7 K CA 1.372 57.670 56.287 0.019 0.000 0.928 7 K CB -0.285 32.219 32.500 0.007 0.000 0.713 7 K HN 0.303 nan 8.250 nan 0.000 0.442 8 A N 1.133 123.961 122.820 0.013 0.000 1.898 8 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 8 A C 2.083 179.682 177.584 0.024 0.000 1.181 8 A CA 1.202 53.246 52.037 0.012 0.000 0.620 8 A CB -0.448 18.555 19.000 0.005 0.000 0.819 8 A HN 0.291 nan 8.150 nan 0.000 0.442 9 I N -0.400 120.193 120.570 0.038 0.000 2.208 9 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 9 I C 2.348 178.468 176.117 0.006 0.000 1.097 9 I CA 1.171 62.486 61.300 0.025 0.000 1.363 9 I CB -0.229 37.792 38.000 0.035 0.000 1.051 9 I HN 0.159 nan 8.210 nan 0.000 0.413 10 V N 0.834 120.753 119.914 0.009 0.000 2.343 10 V HA -0.310 3.809 4.120 -0.000 0.000 0.247 10 V C 2.633 178.726 176.094 -0.002 0.000 1.051 10 V CA 2.044 64.345 62.300 0.001 0.000 1.036 10 V CB -1.032 30.794 31.823 0.004 0.000 0.654 10 V HN 0.512 nan 8.190 nan 0.000 0.451 11 A N -0.128 122.694 122.820 0.003 0.000 1.898 11 A HA -0.023 4.296 4.320 -0.000 0.000 0.216 11 A C 2.409 179.994 177.584 0.002 0.000 1.181 11 A CA 1.808 53.847 52.037 0.003 0.000 0.620 11 A CB -0.722 18.282 19.000 0.005 0.000 0.819 11 A HN 0.554 nan 8.150 nan 0.000 0.442 12 A N 0.036 122.858 122.820 0.004 0.000 1.972 12 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 12 A C 1.791 179.365 177.584 -0.016 0.000 1.169 12 A CA 2.122 54.161 52.037 0.003 0.000 0.635 12 A CB -0.643 18.363 19.000 0.010 0.000 0.810 12 A HN 0.601 nan 8.150 nan 0.000 0.446 13 D N -0.245 120.139 120.400 -0.027 0.000 2.144 13 D HA -0.091 4.548 4.640 -0.000 0.000 0.200 13 D C 1.747 178.032 176.300 -0.026 0.000 0.978 13 D CA 0.980 54.955 54.000 -0.040 0.000 0.833 13 D CB -0.224 40.551 40.800 -0.042 0.000 0.961 13 D HN 0.408 nan 8.370 nan 0.000 0.470 14 L N -0.124 121.090 121.223 -0.015 0.000 2.191 14 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 14 L C 2.359 179.227 176.870 -0.005 0.000 1.103 14 L CA 0.959 55.794 54.840 -0.009 0.000 0.769 14 L CB -0.298 41.758 42.059 -0.004 0.000 0.908 14 L HN 0.064 nan 8.230 nan 0.000 0.438 15 R N -0.059 120.440 120.500 -0.002 0.000 2.299 15 R HA 0.099 4.439 4.340 -0.000 0.000 0.197 15 R C 1.267 177.571 176.300 0.005 0.000 0.971 15 R CA 0.593 56.696 56.100 0.006 0.000 1.030 15 R CB 0.000 30.308 30.300 0.014 0.000 0.932 15 R HN 0.411 nan 8.270 nan 0.000 0.477 16 G N 1.342 110.136 108.800 -0.009 0.000 2.198 16 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 16 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 16 G C -0.200 174.695 174.900 -0.009 0.000 1.025 16 G CA 0.455 45.545 45.100 -0.017 0.000 0.769 16 G HN 0.311 nan 8.290 nan 0.000 0.507 17 S N -0.937 114.758 115.700 -0.008 0.000 2.568 17 S HA 0.769 5.238 4.470 -0.000 0.000 0.302 17 S C 0.068 174.668 174.600 -0.000 0.000 1.082 17 S CA -0.742 57.489 58.200 0.051 0.000 1.009 17 S CB 1.266 64.511 63.200 0.076 0.000 1.069 17 S HN 0.300 nan 8.310 nan 0.000 0.500 18 F N 1.390 121.346 119.950 0.011 0.000 2.545 18 F HA 0.177 4.704 4.527 -0.000 0.000 0.348 18 F C 0.734 176.544 175.800 0.016 0.000 1.163 18 F CA -0.379 57.630 58.000 0.014 0.000 1.331 18 F CB 0.195 39.203 39.000 0.013 0.000 1.138 18 F HN 0.322 nan 8.300 nan 0.000 0.602 19 L N 2.337 123.673 121.223 0.188 0.000 2.514 19 L HA 0.049 4.389 4.340 -0.000 0.000 0.280 19 L C 0.620 177.559 176.870 0.115 0.000 1.223 19 L CA -0.235 54.676 54.840 0.118 0.000 0.864 19 L CB 0.170 42.289 42.059 0.101 0.000 1.118 19 L HN 0.736 nan 8.230 nan 0.000 0.494 20 S N 0.917 116.663 115.700 0.077 0.000 2.614 20 S HA 0.110 4.580 4.470 -0.000 0.000 0.265 20 S C 0.813 175.442 174.600 0.047 0.000 1.303 20 S CA -0.680 57.555 58.200 0.058 0.000 1.000 20 S CB 1.357 64.582 63.200 0.042 0.000 0.935 20 S HN 0.644 nan 8.310 nan 0.000 0.551 21 E N 0.166 120.388 120.200 0.035 0.000 2.110 21 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 21 E C 2.107 178.721 176.600 0.024 0.000 0.988 21 E CA 1.206 57.623 56.400 0.028 0.000 0.804 21 E CB -0.185 29.526 29.700 0.019 0.000 0.745 21 E HN 0.682 nan 8.360 nan 0.000 0.458 22 Q N 0.533 120.346 119.800 0.021 0.000 2.050 22 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 22 Q C 1.811 177.819 176.000 0.013 0.000 0.980 22 Q CA 1.732 57.543 55.803 0.014 0.000 0.840 22 Q CB -0.024 28.721 28.738 0.012 0.000 0.898 22 Q HN 0.434 nan 8.270 nan 0.000 0.424 23 E N 0.075 120.286 120.200 0.019 0.000 2.072 23 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 23 E C 2.255 178.868 176.600 0.022 0.000 0.985 23 E CA 0.868 57.277 56.400 0.015 0.000 0.801 23 E CB -0.060 29.655 29.700 0.026 0.000 0.750 23 E HN 0.310 nan 8.360 nan 0.000 0.452 24 L N 1.211 122.458 121.223 0.040 0.000 2.141 24 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 24 L C 1.989 178.885 176.870 0.043 0.000 1.094 24 L CA 0.630 55.503 54.840 0.055 0.000 0.763 24 L CB -0.332 41.763 42.059 0.060 0.000 0.908 24 L HN 0.121 nan 8.230 nan 0.000 0.437 25 N N -0.581 118.135 118.700 0.027 0.000 2.188 25 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 25 N C 1.909 177.424 175.510 0.008 0.000 1.018 25 N CA 0.894 53.956 53.050 0.020 0.000 0.858 25 N CB -0.147 38.348 38.487 0.014 0.000 0.989 25 N HN 0.294 nan 8.380 nan 0.000 0.426 26 Q N 0.538 120.333 119.800 -0.008 0.000 2.119 26 Q HA 0.049 4.389 4.340 -0.000 0.000 0.201 26 Q C 2.295 178.256 176.000 -0.065 0.000 0.972 26 Q CA 0.687 56.469 55.803 -0.035 0.000 0.847 26 Q CB -0.394 28.314 28.738 -0.049 0.000 0.903 26 Q HN 0.428 nan 8.270 nan 0.000 0.433 27 L N 0.085 121.272 121.223 -0.060 0.000 2.109 27 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 27 L C 2.332 179.243 176.870 0.070 0.000 1.086 27 L CA 1.192 55.980 54.840 -0.086 0.000 0.760 27 L CB -0.708 41.360 42.059 0.015 0.000 0.910 27 L HN 0.163 nan 8.230 nan 0.000 0.437 28 T N -0.471 114.130 114.554 0.079 0.000 2.720 28 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 28 T C 1.780 176.516 174.700 0.061 0.000 1.037 28 T CA 1.707 63.857 62.100 0.083 0.000 1.144 28 T CB -0.391 68.513 68.868 0.059 0.000 0.864 28 T HN 0.379 nan 8.240 nan 0.000 0.444 29 N N 0.904 119.622 118.700 0.031 0.000 2.120 29 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 29 N C 2.083 177.609 175.510 0.027 0.000 1.024 29 N CA 0.998 54.061 53.050 0.022 0.000 0.852 29 N CB -0.240 38.249 38.487 0.004 0.000 1.003 29 N HN 0.365 nan 8.380 nan 0.000 0.424 30 L N 1.054 122.282 121.223 0.008 0.000 2.046 30 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 30 L C 2.316 179.249 176.870 0.104 0.000 1.077 30 L CA 0.935 55.784 54.840 0.014 0.000 0.747 30 L CB -0.210 41.780 42.059 -0.115 0.000 0.896 30 L HN -0.031 nan 8.230 nan 0.000 0.432 31 V N 0.097 120.109 119.914 0.164 0.000 2.332 31 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 31 V C 2.589 178.741 176.094 0.097 0.000 1.055 31 V CA 2.179 64.580 62.300 0.169 0.000 1.038 31 V CB -0.696 31.229 31.823 0.171 0.000 0.651 31 V HN 0.484 nan 8.190 nan 0.000 0.450 32 K N -0.103 120.341 120.400 0.074 0.000 2.057 32 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 32 K C 1.807 178.435 176.600 0.047 0.000 1.049 32 K CA 1.456 57.774 56.287 0.051 0.000 0.931 32 K CB -0.026 32.498 32.500 0.040 0.000 0.714 32 K HN 0.399 nan 8.250 nan 0.000 0.440 33 E N 0.328 120.557 120.200 0.049 0.000 2.489 33 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 33 E C 1.569 178.202 176.600 0.055 0.000 1.057 33 E CA 0.395 56.822 56.400 0.045 0.000 0.866 33 E CB 0.506 30.228 29.700 0.037 0.000 0.916 33 E HN 0.378 nan 8.360 nan 0.000 0.500 34 S N 0.651 116.391 115.700 0.067 0.000 2.423 34 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 34 S C 1.635 176.271 174.600 0.061 0.000 1.014 34 S CA 0.547 58.793 58.200 0.077 0.000 0.965 34 S CB -0.029 63.228 63.200 0.096 0.000 0.785 34 S HN 0.102 nan 8.310 nan 0.000 0.495 35 N N 2.142 120.871 118.700 0.050 0.000 2.142 35 N HA 0.036 4.776 4.740 -0.000 0.000 0.186 35 N C 1.614 177.149 175.510 0.043 0.000 1.023 35 N CA 1.232 54.307 53.050 0.042 0.000 0.852 35 N CB -0.306 38.201 38.487 0.034 0.000 0.998 35 N HN 0.551 nan 8.380 nan 0.000 0.424 36 K N 0.788 121.214 120.400 0.043 0.000 2.063 36 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 36 K C 2.102 178.735 176.600 0.054 0.000 1.048 36 K CA 0.898 57.212 56.287 0.045 0.000 0.928 36 K CB -0.066 32.459 32.500 0.041 0.000 0.713 36 K HN 0.122 nan 8.250 nan 0.000 0.442 37 R N 1.217 121.753 120.500 0.060 0.000 2.091 37 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 37 R C 2.123 178.464 176.300 0.069 0.000 1.136 37 R CA 1.224 57.367 56.100 0.072 0.000 0.959 37 R CB -0.207 30.142 30.300 0.081 0.000 0.856 37 R HN 0.147 nan 8.270 nan 0.000 0.437 38 L N 0.465 121.724 121.223 0.059 0.000 2.093 38 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 38 L C 1.981 178.879 176.870 0.047 0.000 1.085 38 L CA 1.089 55.960 54.840 0.051 0.000 0.755 38 L CB -0.417 41.668 42.059 0.042 0.000 0.904 38 L HN 0.231 nan 8.230 nan 0.000 0.435 39 D N 0.239 120.668 120.400 0.047 0.000 2.117 39 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 39 D C 2.225 178.560 176.300 0.057 0.000 0.987 39 D CA 1.525 55.553 54.000 0.047 0.000 0.829 39 D CB 0.089 40.915 40.800 0.044 0.000 0.961 39 D HN 0.313 nan 8.370 nan 0.000 0.460 40 A N 0.791 123.651 122.820 0.067 0.000 1.877 40 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 40 A C 2.569 180.205 177.584 0.086 0.000 1.186 40 A CA 1.295 53.382 52.037 0.083 0.000 0.620 40 A CB -0.780 18.274 19.000 0.090 0.000 0.822 40 A HN 0.144 nan 8.150 nan 0.000 0.443 41 V N 0.788 120.747 119.914 0.076 0.000 2.407 41 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 41 V C 2.410 178.532 176.094 0.048 0.000 1.055 41 V CA 2.235 64.575 62.300 0.066 0.000 1.049 41 V CB -1.120 30.741 31.823 0.063 0.000 0.662 41 V HN 0.704 nan 8.190 nan 0.000 0.455 42 N N 0.652 119.377 118.700 0.042 0.000 2.166 42 N HA -0.134 4.605 4.740 -0.000 0.000 0.186 42 N C 1.736 177.256 175.510 0.017 0.000 1.019 42 N CA 1.560 54.625 53.050 0.026 0.000 0.856 42 N CB -0.296 38.206 38.487 0.026 0.000 0.993 42 N HN 0.430 nan 8.380 nan 0.000 0.426 43 A N 0.205 123.049 122.820 0.039 0.000 1.933 43 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 43 A C 2.272 179.864 177.584 0.014 0.000 1.175 43 A CA 1.074 53.138 52.037 0.045 0.000 0.628 43 A CB -0.596 18.468 19.000 0.106 0.000 0.814 43 A HN 0.377 nan 8.150 nan 0.000 0.444 44 I N -1.172 119.425 120.570 0.044 0.000 2.277 44 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 44 I C 2.594 178.700 176.117 -0.019 0.000 1.094 44 I CA 1.570 62.895 61.300 0.041 0.000 1.393 44 I CB -0.655 37.396 38.000 0.086 0.000 1.078 44 I HN 0.201 nan 8.210 nan 0.000 0.417 45 T N 0.507 115.051 114.554 -0.017 0.000 2.720 45 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 45 T C 1.817 176.484 174.700 -0.055 0.000 1.037 45 T CA 1.673 63.755 62.100 -0.031 0.000 1.144 45 T CB -0.651 68.210 68.868 -0.012 0.000 0.864 45 T HN 0.584 nan 8.240 nan 0.000 0.444 46 G N 0.694 109.454 108.800 -0.067 0.000 2.598 46 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 46 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 46 G C 0.972 175.773 174.900 -0.165 0.000 1.131 46 G CA 0.258 45.304 45.100 -0.091 0.000 0.785 46 G HN 0.556 nan 8.290 nan 0.000 0.539 47 N N -0.588 117.969 118.700 -0.238 0.000 2.299 47 N HA 0.368 5.108 4.740 -0.000 0.000 0.246 47 N C 1.719 177.086 175.510 -0.238 0.000 1.254 47 N CA 0.172 52.977 53.050 -0.408 0.000 0.879 47 N CB 0.952 38.819 38.487 -1.035 0.000 1.214 47 N HN 0.165 nan 8.380 nan 0.000 0.510 48 A N 1.060 123.811 122.820 -0.115 0.000 1.877 48 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 48 A C 2.371 179.946 177.584 -0.015 0.000 1.186 48 A CA 1.923 53.933 52.037 -0.044 0.000 0.620 48 A CB -0.682 18.296 19.000 -0.037 0.000 0.822 48 A HN 0.356 nan 8.150 nan 0.000 0.443 49 A N -0.144 122.664 122.820 -0.021 0.000 1.902 49 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 49 A C 1.872 179.476 177.584 0.032 0.000 1.181 49 A CA 1.934 53.977 52.037 0.010 0.000 0.623 49 A CB -0.511 18.492 19.000 0.004 0.000 0.818 49 A HN 0.574 nan 8.150 nan 0.000 0.443 50 E N 0.091 120.296 120.200 0.008 0.000 2.072 50 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 50 E C 1.779 178.457 176.600 0.129 0.000 0.985 50 E CA 1.222 57.659 56.400 0.061 0.000 0.801 50 E CB -0.378 29.351 29.700 0.048 0.000 0.750 50 E HN 0.688 nan 8.360 nan 0.000 0.452 51 I N 0.600 121.243 120.570 0.122 0.000 2.163 51 I HA -0.295 3.874 4.170 -0.000 0.000 0.243 51 I C 2.152 178.336 176.117 0.112 0.000 1.085 51 I CA 1.215 62.611 61.300 0.159 0.000 1.347 51 I CB -0.276 37.816 38.000 0.152 0.000 1.044 51 I HN 0.085 nan 8.210 nan 0.000 0.408 52 I N -0.339 120.288 120.570 0.094 0.000 2.252 52 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 52 I C 2.761 178.946 176.117 0.112 0.000 1.102 52 I CA 1.408 62.761 61.300 0.090 0.000 1.385 52 I CB -0.375 37.672 38.000 0.077 0.000 1.064 52 I HN 0.184 nan 8.210 nan 0.000 0.414 53 S N 0.528 116.311 115.700 0.138 0.000 2.356 53 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 53 S C 1.775 176.557 174.600 0.303 0.000 1.032 53 S CA 1.846 60.186 58.200 0.232 0.000 1.005 53 S CB -0.326 62.999 63.200 0.208 0.000 0.867 53 S HN 0.362 nan 8.310 nan 0.000 0.449 54 D N 1.562 122.058 120.400 0.159 0.000 2.104 54 D HA -0.052 4.588 4.640 -0.000 0.000 0.194 54 D C 2.261 178.616 176.300 0.093 0.000 0.994 54 D CA 1.467 55.526 54.000 0.099 0.000 0.830 54 D CB -0.800 40.035 40.800 0.059 0.000 0.959 54 D HN 0.497 nan 8.370 nan 0.000 0.452 55 A N 1.023 123.880 122.820 0.062 0.000 1.877 55 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 55 A C 2.321 179.874 177.584 -0.050 0.000 1.186 55 A CA 2.467 54.503 52.037 -0.002 0.000 0.620 55 A CB -0.837 18.160 19.000 -0.006 0.000 0.822 55 A HN 0.246 nan 8.150 nan 0.000 0.443 56 A N -0.651 122.166 122.820 -0.005 0.000 1.858 56 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 56 A C 1.941 179.486 177.584 -0.066 0.000 1.190 56 A CA 1.991 53.977 52.037 -0.086 0.000 0.617 56 A CB -1.067 17.991 19.000 0.096 0.000 0.827 56 A HN 0.661 nan 8.150 nan 0.000 0.443 57 H N -0.282 118.825 119.070 0.061 0.000 2.353 57 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 57 H C 2.099 177.440 175.328 0.022 0.000 1.103 57 H CA 2.098 58.198 56.048 0.088 0.000 1.293 57 H CB -0.049 29.752 29.762 0.065 0.000 1.372 57 H HN 0.488 nan 8.280 nan 0.000 0.501 58 K N -0.236 120.212 120.400 0.081 0.000 2.057 58 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 58 K C 2.024 178.574 176.600 -0.083 0.000 1.050 58 K CA 0.921 57.209 56.287 0.000 0.000 0.935 58 K CB -0.161 32.326 32.500 -0.022 0.000 0.715 58 K HN 0.078 nan 8.250 nan 0.000 0.439 59 L N 0.313 121.396 121.223 -0.233 0.000 2.012 59 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 59 L C 1.655 178.331 176.870 -0.323 0.000 1.073 59 L CA 1.813 56.420 54.840 -0.388 0.000 0.748 59 L CB -0.313 41.322 42.059 -0.707 0.000 0.891 59 L HN 0.040 nan 8.230 nan 0.000 0.431 60 F N -0.679 119.268 119.950 -0.005 0.000 2.615 60 F HA 0.219 4.746 4.527 -0.000 0.000 0.297 60 F C 2.346 178.147 175.800 0.002 0.000 1.124 60 F CA 0.438 58.432 58.000 -0.010 0.000 1.451 60 F CB -1.336 37.645 39.000 -0.032 0.000 1.103 60 F HN 0.153 nan 8.300 nan 0.000 0.569 61 A N 0.004 122.904 122.820 0.133 0.000 1.929 61 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 61 A C 2.136 179.751 177.584 0.051 0.000 1.176 61 A CA 1.296 53.386 52.037 0.088 0.000 0.628 61 A CB -0.481 18.563 19.000 0.074 0.000 0.816 61 A HN 0.361 nan 8.150 nan 0.000 0.444 62 E N -0.295 119.919 120.200 0.023 0.000 2.046 62 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 62 E C 0.430 177.041 176.600 0.018 0.000 0.982 62 E CA 0.781 57.184 56.400 0.005 0.000 0.800 62 E CB -0.008 29.675 29.700 -0.027 0.000 0.756 62 E HN 0.634 nan 8.360 nan 0.000 0.449 63 Q N 0.839 120.660 119.800 0.036 0.000 2.721 63 Q HA 0.105 4.444 4.340 -0.000 0.000 0.257 63 Q C 0.288 176.357 176.000 0.115 0.000 1.070 63 Q CA -0.103 55.734 55.803 0.056 0.000 0.910 63 Q CB 1.130 29.890 28.738 0.037 0.000 1.163 63 Q HN 0.203 nan 8.270 nan 0.000 0.501 64 T N -2.612 111.991 114.554 0.082 0.000 3.051 64 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 64 T C 1.247 175.975 174.700 0.046 0.000 1.127 64 T CA 1.300 63.446 62.100 0.076 0.000 1.107 64 T CB -0.016 68.880 68.868 0.046 0.000 0.898 64 T HN 0.493 nan 8.240 nan 0.000 0.517 65 D N 1.922 122.345 120.400 0.039 0.000 2.219 65 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 65 D C 2.016 178.327 176.300 0.019 0.000 0.970 65 D CA 0.633 54.640 54.000 0.013 0.000 0.851 65 D CB -0.505 40.300 40.800 0.009 0.000 0.943 65 D HN 0.433 nan 8.370 nan 0.000 0.488 66 L N 0.554 121.821 121.223 0.074 0.000 2.275 66 L HA -0.002 4.338 4.340 -0.000 0.000 0.215 66 L C 2.216 179.101 176.870 0.025 0.000 1.119 66 L CA 0.739 55.637 54.840 0.097 0.000 0.790 66 L CB -0.386 41.824 42.059 0.251 0.000 0.919 66 L HN 0.129 nan 8.230 nan 0.000 0.443 67 I N -3.899 116.662 120.570 -0.014 0.000 3.914 67 I HA 0.221 4.391 4.170 -0.000 0.000 0.333 67 I C 0.622 176.722 176.117 -0.030 0.000 1.449 67 I CA -0.333 60.932 61.300 -0.060 0.000 1.135 67 I CB 0.027 37.933 38.000 -0.157 0.000 1.073 67 I HN -0.030 nan 8.210 nan 0.000 0.401 68 R N 1.638 122.078 120.500 -0.101 0.000 2.720 68 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 68 R C -2.522 173.442 176.300 -0.559 0.000 0.991 68 R CA -1.902 54.052 56.100 -0.243 0.000 1.010 68 R CB 0.604 30.808 30.300 -0.160 0.000 1.141 68 R HN -0.084 nan 8.270 nan 0.000 0.494 69 P HA -0.069 nan 4.420 nan 0.000 0.262 69 P C 0.504 177.560 177.300 -0.407 0.000 1.182 69 P CA 1.196 63.675 63.100 -1.034 0.000 0.761 69 P CB 0.492 31.797 31.700 -0.658 0.000 0.795 70 G N 1.823 110.483 108.800 -0.234 0.000 2.241 70 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 70 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 70 G C 0.605 175.483 174.900 -0.036 0.000 0.998 70 G CA -0.151 44.898 45.100 -0.084 0.000 0.621 70 G HN 0.892 nan 8.290 nan 0.000 0.519 71 G N -0.584 108.187 108.800 -0.049 0.000 2.507 71 G HA2 0.457 4.417 3.960 -0.000 0.000 0.271 71 G HA3 0.457 4.417 3.960 -0.000 0.000 0.271 71 G C 0.630 175.573 174.900 0.072 0.000 1.189 71 G CA 0.364 45.471 45.100 0.012 0.000 0.859 71 G HN 0.259 nan 8.290 nan 0.000 0.542 72 N N 0.305 119.046 118.700 0.067 0.000 2.461 72 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 72 N C 1.423 176.980 175.510 0.079 0.000 1.134 72 N CA 0.387 53.480 53.050 0.073 0.000 0.878 72 N CB 0.158 38.678 38.487 0.054 0.000 0.972 72 N HN 0.433 nan 8.380 nan 0.000 0.456 73 A N -0.087 122.777 122.820 0.073 0.000 2.574 73 A HA 0.146 4.466 4.320 -0.000 0.000 0.283 73 A C -0.618 176.956 177.584 -0.017 0.000 1.270 73 A CA -0.391 51.647 52.037 0.000 0.000 0.945 73 A CB -0.163 18.781 19.000 -0.093 0.000 1.127 73 A HN 0.408 nan 8.150 nan 0.000 0.522 74 Y N 0.611 120.862 120.300 -0.082 0.000 2.477 74 Y HA 0.593 5.143 4.550 0.000 0.000 0.347 74 Y C -2.782 173.093 175.900 -0.043 0.000 0.981 74 Y CA -2.124 55.929 58.100 -0.077 0.000 1.033 74 Y CB 2.438 40.856 38.460 -0.069 0.000 1.245 74 Y HN 0.124 nan 8.280 nan 0.000 0.455 75 P HA 0.146 nan 4.420 nan 0.000 0.341 75 P C -0.079 176.991 177.300 -0.385 0.000 1.332 75 P CA 0.262 62.837 63.100 -0.876 0.000 0.769 75 P CB 0.995 32.231 31.700 -0.774 0.000 1.726 76 N N -0.521 117.993 118.700 -0.311 0.000 2.137 76 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 76 N C 1.934 177.372 175.510 -0.119 0.000 1.017 76 N CA 1.095 54.038 53.050 -0.178 0.000 0.859 76 N CB -0.695 37.710 38.487 -0.138 0.000 1.002 76 N HN 0.366 nan 8.380 nan 0.000 0.428 77 R N 0.916 121.349 120.500 -0.112 0.000 2.096 77 R HA 0.022 4.361 4.340 -0.000 0.000 0.235 77 R C 2.006 178.283 176.300 -0.038 0.000 1.127 77 R CA 1.052 57.115 56.100 -0.062 0.000 0.968 77 R CB 0.084 30.351 30.300 -0.054 0.000 0.861 77 R HN 0.197 nan 8.270 nan 0.000 0.440 78 R N -0.349 120.122 120.500 -0.048 0.000 2.075 78 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 78 R C 2.275 178.572 176.300 -0.005 0.000 1.114 78 R CA 1.375 57.470 56.100 -0.007 0.000 0.972 78 R CB -0.268 30.039 30.300 0.012 0.000 0.869 78 R HN 0.175 nan 8.270 nan 0.000 0.437 79 M N 0.989 120.556 119.600 -0.056 0.000 2.080 79 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 79 M C 2.130 178.426 176.300 -0.007 0.000 1.068 79 M CA 1.936 57.196 55.300 -0.066 0.000 1.109 79 M CB -0.485 32.024 32.600 -0.152 0.000 1.342 79 M HN 0.116 nan 8.290 nan 0.000 0.405 80 A N -0.117 122.693 122.820 -0.017 0.000 1.892 80 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 80 A C 2.420 180.024 177.584 0.033 0.000 1.188 80 A CA 2.618 54.659 52.037 0.006 0.000 0.631 80 A CB -1.619 17.376 19.000 -0.008 0.000 0.822 80 A HN 0.712 nan 8.150 nan 0.000 0.447 81 A N -1.270 121.572 122.820 0.037 0.000 1.902 81 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 81 A C 2.427 180.067 177.584 0.092 0.000 1.181 81 A CA 1.772 53.846 52.037 0.062 0.000 0.623 81 A CB -1.439 17.599 19.000 0.064 0.000 0.818 81 A HN 0.845 nan 8.150 nan 0.000 0.443 82 C N -0.431 118.927 119.300 0.098 0.000 2.436 82 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 82 C C 2.637 177.702 174.990 0.125 0.000 1.241 82 C CA 1.244 60.339 59.018 0.128 0.000 1.721 82 C CB -1.571 26.273 27.740 0.173 0.000 2.043 82 C HN 0.590 nan 8.230 nan 0.000 0.472 83 L N 0.627 121.919 121.223 0.114 0.000 2.083 83 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 83 L C 3.012 179.930 176.870 0.081 0.000 1.083 83 L CA 1.839 56.739 54.840 0.100 0.000 0.752 83 L CB -0.885 41.224 42.059 0.083 0.000 0.899 83 L HN 0.417 nan 8.230 nan 0.000 0.433 84 R N 0.456 121.001 120.500 0.074 0.000 2.081 84 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 84 R C 1.720 178.070 176.300 0.084 0.000 1.131 84 R CA 2.072 58.212 56.100 0.067 0.000 0.960 84 R CB -0.212 30.124 30.300 0.059 0.000 0.856 84 R HN 0.306 nan 8.270 nan 0.000 0.436 85 D N 0.308 120.773 120.400 0.108 0.000 2.144 85 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 85 D C 1.956 178.331 176.300 0.125 0.000 0.984 85 D CA 1.400 55.482 54.000 0.137 0.000 0.834 85 D CB -0.115 40.804 40.800 0.197 0.000 0.955 85 D HN 0.309 nan 8.370 nan 0.000 0.465 86 M N 0.162 119.825 119.600 0.106 0.000 2.132 86 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 86 M C 2.151 178.502 176.300 0.084 0.000 1.065 86 M CA 1.072 56.430 55.300 0.096 0.000 1.122 86 M CB -0.153 32.496 32.600 0.082 0.000 1.365 86 M HN 0.001 nan 8.290 nan 0.000 0.411 87 E N 1.525 121.764 120.200 0.066 0.000 2.051 87 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 87 E C 1.815 178.421 176.600 0.010 0.000 0.991 87 E CA 1.459 57.879 56.400 0.033 0.000 0.799 87 E CB -0.211 29.505 29.700 0.027 0.000 0.748 87 E HN 0.533 nan 8.360 nan 0.000 0.449 88 I N 0.888 121.489 120.570 0.051 0.000 2.127 88 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 88 I C 2.681 178.877 176.117 0.132 0.000 1.075 88 I CA 1.217 62.573 61.300 0.093 0.000 1.334 88 I CB -0.279 37.815 38.000 0.157 0.000 1.040 88 I HN 0.124 nan 8.210 nan 0.000 0.405 89 I N -0.051 120.594 120.570 0.124 0.000 2.226 89 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 89 I C 2.456 178.585 176.117 0.019 0.000 1.100 89 I CA 1.178 62.544 61.300 0.109 0.000 1.374 89 I CB -0.308 37.763 38.000 0.119 0.000 1.057 89 I HN 0.236 nan 8.210 nan 0.000 0.413 90 L N 0.861 122.095 121.223 0.017 0.000 2.131 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 90 L C 2.570 179.330 176.870 -0.183 0.000 1.092 90 L CA 1.695 56.522 54.840 -0.022 0.000 0.759 90 L CB -0.612 41.488 42.059 0.068 0.000 0.903 90 L HN 0.091 nan 8.230 nan 0.000 0.435 91 R N -2.005 118.332 120.500 -0.271 0.000 2.062 91 R HA -0.201 4.139 4.340 -0.000 0.000 0.231 91 R C 2.281 177.996 176.300 -0.975 0.000 1.136 91 R CA 1.895 57.625 56.100 -0.617 0.000 0.948 91 R CB -0.493 29.428 30.300 -0.633 0.000 0.845 91 R HN 0.370 nan 8.270 nan 0.000 0.430 92 Y N -0.170 119.818 120.300 -0.520 0.000 2.293 92 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 92 Y C 2.242 177.969 175.900 -0.289 0.000 1.137 92 Y CA 1.073 58.960 58.100 -0.355 0.000 1.202 92 Y CB -0.251 38.128 38.460 -0.134 0.000 0.990 92 Y HN -0.094 nan 8.280 nan 0.000 0.537 93 V N -0.285 119.504 119.914 -0.207 0.000 2.295 93 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 93 V C 2.400 178.332 176.094 -0.270 0.000 1.049 93 V CA 2.182 64.288 62.300 -0.324 0.000 1.024 93 V CB -1.039 30.377 31.823 -0.679 0.000 0.648 93 V HN 0.581 nan 8.190 nan 0.000 0.447 94 S N -0.935 114.615 115.700 -0.250 0.000 2.383 94 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 94 S C 2.018 176.606 174.600 -0.020 0.000 1.026 94 S CA 1.283 59.407 58.200 -0.127 0.000 0.981 94 S CB -0.658 62.468 63.200 -0.123 0.000 0.818 94 S HN 0.518 nan 8.310 nan 0.000 0.472 95 Y N 2.526 122.748 120.300 -0.130 0.000 2.128 95 Y HA 0.068 4.618 4.550 -0.000 0.000 0.284 95 Y C 3.099 178.910 175.900 -0.147 0.000 1.154 95 Y CA 0.014 58.044 58.100 -0.116 0.000 1.149 95 Y CB -1.524 36.874 38.460 -0.103 0.000 0.976 95 Y HN 0.402 nan 8.280 nan 0.000 0.505 96 A N -0.334 122.432 122.820 -0.090 0.000 1.940 96 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 96 A C 2.298 179.609 177.584 -0.455 0.000 1.176 96 A CA 1.602 53.384 52.037 -0.426 0.000 0.631 96 A CB -1.051 17.446 19.000 -0.839 0.000 0.814 96 A HN 0.386 nan 8.150 nan 0.000 0.446 97 L N -1.028 120.070 121.223 -0.209 0.000 2.141 97 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 97 L C 2.183 179.107 176.870 0.089 0.000 1.094 97 L CA 1.614 56.509 54.840 0.092 0.000 0.763 97 L CB -0.501 41.653 42.059 0.157 0.000 0.908 97 L HN 0.380 nan 8.230 nan 0.000 0.437 98 L N -0.361 120.896 121.223 0.057 0.000 2.027 98 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 98 L C 2.468 179.380 176.870 0.071 0.000 1.074 98 L CA 1.989 56.870 54.840 0.069 0.000 0.745 98 L CB -0.987 41.110 42.059 0.063 0.000 0.898 98 L HN 0.219 nan 8.230 nan 0.000 0.433 99 A N -0.624 122.218 122.820 0.038 0.000 1.972 99 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 99 A C 1.868 179.490 177.584 0.063 0.000 1.169 99 A CA 1.172 53.236 52.037 0.045 0.000 0.635 99 A CB -1.226 17.772 19.000 -0.003 0.000 0.810 99 A HN 0.974 nan 8.150 nan 0.000 0.446 100 G N -1.229 107.609 108.800 0.065 0.000 2.160 100 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.251 100 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.251 100 G C -0.199 174.776 174.900 0.125 0.000 1.008 100 G CA 0.738 45.909 45.100 0.119 0.000 0.724 100 G HN 0.877 nan 8.290 nan 0.000 0.514 101 D N -2.082 118.340 120.400 0.036 0.000 2.886 101 D HA 0.663 5.303 4.640 -0.000 0.000 0.216 101 D C 0.693 176.917 176.300 -0.126 0.000 1.256 101 D CA 0.395 54.411 54.000 0.027 0.000 0.844 101 D CB 0.712 41.521 40.800 0.016 0.000 1.669 101 D HN 0.507 nan 8.370 nan 0.000 0.513 102 A N 1.863 124.670 122.820 -0.021 0.000 2.238 102 A HA 0.066 4.386 4.320 -0.000 0.000 0.208 102 A C 1.920 179.476 177.584 -0.047 0.000 1.177 102 A CA 1.085 53.073 52.037 -0.082 0.000 0.804 102 A CB -0.537 18.546 19.000 0.139 0.000 0.823 102 A HN 0.549 nan 8.150 nan 0.000 0.482 103 S N -0.355 115.331 115.700 -0.024 0.000 2.383 103 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 103 S C 1.815 176.405 174.600 -0.017 0.000 1.030 103 S CA 1.458 59.651 58.200 -0.013 0.000 1.002 103 S CB -0.977 62.221 63.200 -0.003 0.000 0.829 103 S HN 0.527 nan 8.310 nan 0.000 0.467 104 V N 1.220 121.131 119.914 -0.004 0.000 2.343 104 V HA -0.068 4.051 4.120 -0.000 0.000 0.247 104 V C 2.365 178.482 176.094 0.039 0.000 1.051 104 V CA 1.946 64.276 62.300 0.051 0.000 1.036 104 V CB -0.556 31.339 31.823 0.119 0.000 0.654 104 V HN 0.569 nan 8.190 nan 0.000 0.451 105 L N 0.572 121.802 121.223 0.012 0.000 2.017 105 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 105 L C 2.378 179.185 176.870 -0.105 0.000 1.073 105 L CA 2.756 57.573 54.840 -0.038 0.000 0.745 105 L CB -0.945 41.086 42.059 -0.046 0.000 0.894 105 L HN 0.517 nan 8.230 nan 0.000 0.432 106 E N -0.390 119.772 120.200 -0.063 0.000 2.072 106 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 106 E C 1.798 178.347 176.600 -0.085 0.000 0.982 106 E CA 1.663 58.028 56.400 -0.058 0.000 0.803 106 E CB -0.227 29.459 29.700 -0.024 0.000 0.755 106 E HN 0.554 nan 8.360 nan 0.000 0.453 107 D N -0.191 120.161 120.400 -0.080 0.000 2.123 107 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 107 D C 1.555 177.779 176.300 -0.127 0.000 0.976 107 D CA 1.001 54.954 54.000 -0.078 0.000 0.831 107 D CB -0.096 40.676 40.800 -0.046 0.000 0.974 107 D HN 0.190 nan 8.370 nan 0.000 0.469 108 R N -0.974 119.402 120.500 -0.208 0.000 2.362 108 R HA 0.239 4.579 4.340 -0.000 0.000 0.227 108 R C 1.212 177.159 176.300 -0.589 0.000 0.905 108 R CA -0.054 55.855 56.100 -0.318 0.000 1.067 108 R CB 0.646 30.812 30.300 -0.224 0.000 1.078 108 R HN 0.184 nan 8.270 nan 0.000 0.516 109 C N -1.205 117.789 119.300 -0.511 0.000 2.947 109 C HA 0.266 4.726 4.460 -0.000 0.000 0.453 109 C C 1.805 176.665 174.990 -0.217 0.000 1.467 109 C CA -0.186 58.558 59.018 -0.456 0.000 2.442 109 C CB -0.246 27.137 27.740 -0.594 0.000 2.794 109 C HN 0.345 nan 8.230 nan 0.000 0.543 110 L N 1.873 123.002 121.223 -0.156 0.000 2.240 110 L HA 0.094 4.433 4.340 -0.000 0.000 0.211 110 L C 0.583 177.410 176.870 -0.071 0.000 1.106 110 L CA 0.665 55.458 54.840 -0.078 0.000 0.793 110 L CB -0.779 41.257 42.059 -0.038 0.000 0.927 110 L HN 0.449 nan 8.230 nan 0.000 0.446 111 N N 1.158 119.807 118.700 -0.084 0.000 2.417 111 N HA 0.084 4.824 4.740 -0.000 0.000 0.272 111 N C 0.991 176.458 175.510 -0.071 0.000 1.304 111 N CA 1.143 54.153 53.050 -0.066 0.000 0.906 111 N CB 0.425 38.873 38.487 -0.066 0.000 1.135 111 N HN 0.341 nan 8.380 nan 0.000 0.483 112 G N 2.681 111.448 108.800 -0.055 0.000 2.162 112 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 112 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 112 G C 0.730 175.577 174.900 -0.088 0.000 0.976 112 G CA 0.423 45.488 45.100 -0.059 0.000 0.655 112 G HN 0.575 nan 8.290 nan 0.000 0.533 113 L N 0.967 122.127 121.223 -0.106 0.000 2.072 113 L HA 0.304 4.644 4.340 -0.000 0.000 0.205 113 L C 2.584 179.349 176.870 -0.175 0.000 1.079 113 L CA 2.994 57.712 54.840 -0.202 0.000 0.752 113 L CB -0.560 41.393 42.059 -0.177 0.000 0.906 113 L HN 0.371 nan 8.230 nan 0.000 0.436 114 K N -0.543 119.859 120.400 0.002 0.000 2.063 114 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 114 K C 1.851 178.497 176.600 0.075 0.000 1.048 114 K CA 1.861 58.217 56.287 0.115 0.000 0.928 114 K CB 0.018 32.573 32.500 0.092 0.000 0.713 114 K HN 0.314 nan 8.250 nan 0.000 0.442 115 E N -0.095 120.111 120.200 0.011 0.000 2.077 115 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 115 E C 1.959 178.555 176.600 -0.007 0.000 0.989 115 E CA 1.821 58.224 56.400 0.006 0.000 0.800 115 E CB -0.422 29.271 29.700 -0.011 0.000 0.746 115 E HN 0.293 nan 8.360 nan 0.000 0.452 116 T N 0.249 114.760 114.554 -0.072 0.000 2.684 116 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 116 T C 1.371 176.049 174.700 -0.037 0.000 1.036 116 T CA 1.424 63.460 62.100 -0.108 0.000 1.148 116 T CB -0.453 68.273 68.868 -0.237 0.000 0.863 116 T HN 0.154 nan 8.240 nan 0.000 0.436 117 Y N 0.927 121.234 120.300 0.012 0.000 2.181 117 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 117 Y C 2.592 178.502 175.900 0.016 0.000 1.146 117 Y CA -0.287 57.823 58.100 0.017 0.000 1.164 117 Y CB -1.129 37.343 38.460 0.019 0.000 0.982 117 Y HN 0.017 nan 8.280 nan 0.000 0.515 118 V N -0.255 119.763 119.914 0.173 0.000 2.343 118 V HA -0.318 3.801 4.120 -0.000 0.000 0.247 118 V C 2.540 178.677 176.094 0.072 0.000 1.051 118 V CA 1.696 64.056 62.300 0.100 0.000 1.036 118 V CB -1.403 30.463 31.823 0.071 0.000 0.654 118 V HN 0.432 nan 8.190 nan 0.000 0.451 119 A N -0.426 122.428 122.820 0.058 0.000 1.940 119 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 119 A C 2.166 179.780 177.584 0.050 0.000 1.176 119 A CA 1.754 53.815 52.037 0.040 0.000 0.631 119 A CB -0.508 18.505 19.000 0.022 0.000 0.814 119 A HN 0.522 nan 8.150 nan 0.000 0.446 120 L N -1.497 119.770 121.223 0.074 0.000 2.395 120 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 120 L C 1.750 178.668 176.870 0.079 0.000 1.130 120 L CA 0.610 55.499 54.840 0.082 0.000 0.826 120 L CB -0.256 41.875 42.059 0.121 0.000 0.941 120 L HN 0.609 nan 8.230 nan 0.000 0.451 121 G N 0.126 108.973 108.800 0.078 0.000 2.147 121 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 121 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 121 G C 0.272 175.206 174.900 0.056 0.000 1.005 121 G CA 0.303 45.439 45.100 0.059 0.000 0.713 121 G HN 0.265 nan 8.290 nan 0.000 0.515 122 T N 3.127 117.728 114.554 0.079 0.000 2.794 122 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 122 T C -1.833 172.843 174.700 -0.039 0.000 0.949 122 T CA -0.463 61.649 62.100 0.020 0.000 1.101 122 T CB 1.746 70.634 68.868 0.033 0.000 0.905 122 T HN 0.209 nan 8.240 nan 0.000 0.516 123 P HA 0.118 nan 4.420 nan 0.000 0.274 123 P C 1.123 178.350 177.300 -0.121 0.000 1.291 123 P CA -0.234 62.831 63.100 -0.058 0.000 0.815 123 P CB 0.410 32.090 31.700 -0.034 0.000 0.897 124 T N 1.470 115.968 114.554 -0.092 0.000 2.915 124 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 124 T C 1.664 176.315 174.700 -0.082 0.000 1.071 124 T CA 0.830 62.864 62.100 -0.109 0.000 1.132 124 T CB -0.323 68.552 68.868 0.010 0.000 0.878 124 T HN 0.253 nan 8.240 nan 0.000 0.479 125 R N 0.822 121.291 120.500 -0.052 0.000 2.115 125 R HA 0.098 4.438 4.340 -0.000 0.000 0.226 125 R C 2.831 179.098 176.300 -0.054 0.000 1.100 125 R CA 1.253 57.331 56.100 -0.038 0.000 0.980 125 R CB -0.241 30.045 30.300 -0.023 0.000 0.875 125 R HN 0.399 nan 8.270 nan 0.000 0.445 126 S N 0.238 115.895 115.700 -0.072 0.000 2.406 126 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 126 S C 2.053 176.587 174.600 -0.110 0.000 1.020 126 S CA 0.861 59.012 58.200 -0.081 0.000 0.965 126 S CB 0.031 63.193 63.200 -0.063 0.000 0.798 126 S HN 0.057 nan 8.310 nan 0.000 0.488 127 V N 2.279 122.099 119.914 -0.155 0.000 2.295 127 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 127 V C 2.712 178.766 176.094 -0.067 0.000 1.049 127 V CA 1.667 63.868 62.300 -0.165 0.000 1.024 127 V CB -1.315 30.288 31.823 -0.367 0.000 0.648 127 V HN 0.528 nan 8.190 nan 0.000 0.447 128 A N 0.471 123.263 122.820 -0.045 0.000 1.908 128 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 128 A C 2.317 179.894 177.584 -0.011 0.000 1.181 128 A CA 2.387 54.423 52.037 -0.002 0.000 0.627 128 A CB -0.573 18.429 19.000 0.003 0.000 0.818 128 A HN 0.458 nan 8.150 nan 0.000 0.445 129 R N 0.166 120.642 120.500 -0.040 0.000 2.081 129 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 129 R C 2.151 178.410 176.300 -0.068 0.000 1.131 129 R CA 1.892 57.959 56.100 -0.054 0.000 0.960 129 R CB -0.983 29.276 30.300 -0.069 0.000 0.856 129 R HN 0.405 nan 8.270 nan 0.000 0.436 130 A N -0.271 122.501 122.820 -0.079 0.000 1.908 130 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 130 A C 2.329 179.902 177.584 -0.019 0.000 1.181 130 A CA 1.884 53.874 52.037 -0.079 0.000 0.627 130 A CB -0.794 18.158 19.000 -0.081 0.000 0.818 130 A HN 0.183 nan 8.150 nan 0.000 0.445 131 V N 0.040 119.971 119.914 0.028 0.000 2.343 131 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 131 V C 2.763 178.881 176.094 0.041 0.000 1.051 131 V CA 2.403 64.770 62.300 0.111 0.000 1.036 131 V CB -0.830 31.090 31.823 0.161 0.000 0.654 131 V HN 0.770 nan 8.190 nan 0.000 0.451 132 Q N 0.202 119.995 119.800 -0.011 0.000 2.124 132 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 132 Q C 1.956 177.877 176.000 -0.132 0.000 0.977 132 Q CA 1.906 57.667 55.803 -0.071 0.000 0.850 132 Q CB -0.483 28.227 28.738 -0.045 0.000 0.901 132 Q HN 0.620 nan 8.270 nan 0.000 0.429 133 L N -0.724 120.436 121.223 -0.105 0.000 2.109 133 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 133 L C 2.484 179.275 176.870 -0.132 0.000 1.086 133 L CA 0.993 55.767 54.840 -0.109 0.000 0.760 133 L CB -0.306 41.699 42.059 -0.089 0.000 0.910 133 L HN 0.349 nan 8.230 nan 0.000 0.437 134 M N -0.496 119.031 119.600 -0.122 0.000 2.159 134 M HA -0.242 4.238 4.480 -0.000 0.000 0.263 134 M C 2.368 178.396 176.300 -0.454 0.000 1.063 134 M CA 1.610 56.836 55.300 -0.123 0.000 1.110 134 M CB -0.337 32.304 32.600 0.069 0.000 1.374 134 M HN 0.144 nan 8.290 nan 0.000 0.411 135 K N 0.880 120.757 120.400 -0.871 0.000 2.032 135 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 135 K C 1.594 177.844 176.600 -0.582 0.000 1.048 135 K CA 1.845 57.321 56.287 -1.351 0.000 0.927 135 K CB -0.017 31.930 32.500 -0.922 0.000 0.712 135 K HN 0.382 nan 8.250 nan 0.000 0.441 136 E N -0.524 119.473 120.200 -0.338 0.000 2.051 136 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 136 E C 1.998 178.499 176.600 -0.165 0.000 0.991 136 E CA 1.803 58.082 56.400 -0.201 0.000 0.799 136 E CB -0.034 29.578 29.700 -0.147 0.000 0.748 136 E HN 0.369 nan 8.360 nan 0.000 0.449 137 T N 0.878 115.346 114.554 -0.142 0.000 2.777 137 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 137 T C 2.015 176.716 174.700 0.000 0.000 1.040 137 T CA 1.075 63.123 62.100 -0.088 0.000 1.141 137 T CB -0.208 68.659 68.868 -0.002 0.000 0.868 137 T HN 0.233 nan 8.240 nan 0.000 0.444 138 A N 1.321 124.149 122.820 0.014 0.000 1.877 138 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 138 A C 2.283 179.938 177.584 0.118 0.000 1.186 138 A CA 1.244 53.368 52.037 0.145 0.000 0.620 138 A CB -0.825 18.282 19.000 0.178 0.000 0.822 138 A HN 0.510 nan 8.150 nan 0.000 0.443 139 I N -0.301 120.266 120.570 -0.005 0.000 2.286 139 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 139 I C 2.660 178.767 176.117 -0.018 0.000 1.115 139 I CA 0.924 62.227 61.300 0.005 0.000 1.392 139 I CB -0.567 37.407 38.000 -0.043 0.000 1.065 139 I HN 0.416 nan 8.210 nan 0.000 0.418 140 G N 0.279 109.026 108.800 -0.087 0.000 2.476 140 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 140 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 140 G C 1.442 176.250 174.900 -0.154 0.000 1.164 140 G CA 0.827 45.827 45.100 -0.167 0.000 0.768 140 G HN 0.274 nan 8.290 nan 0.000 0.560 141 Y N 0.414 120.715 120.300 0.002 0.000 2.242 141 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 141 Y C 3.042 178.956 175.900 0.022 0.000 1.137 141 Y CA 0.558 58.666 58.100 0.014 0.000 1.181 141 Y CB -0.585 37.888 38.460 0.021 0.000 0.989 141 Y HN 0.044 nan 8.280 nan 0.000 0.527 142 V N 0.441 120.462 119.914 0.177 0.000 2.407 142 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 142 V C 1.770 177.911 176.094 0.078 0.000 1.055 142 V CA 2.020 64.392 62.300 0.120 0.000 1.049 142 V CB -0.469 31.420 31.823 0.110 0.000 0.662 142 V HN 0.467 nan 8.190 nan 0.000 0.455 143 N N -0.609 118.121 118.700 0.049 0.000 2.416 143 N HA 0.008 4.748 4.740 -0.000 0.000 0.177 143 N C 0.904 176.427 175.510 0.021 0.000 1.036 143 N CA 0.604 53.667 53.050 0.023 0.000 0.901 143 N CB 0.386 38.871 38.487 -0.004 0.000 0.976 143 N HN 0.318 nan 8.380 nan 0.000 0.444 144 S N 1.540 117.258 115.700 0.031 0.000 2.204 144 S HA 0.285 4.755 4.470 -0.000 0.000 0.178 144 S C -2.427 172.218 174.600 0.075 0.000 1.493 144 S CA -0.931 57.285 58.200 0.028 0.000 1.266 144 S CB 1.330 64.519 63.200 -0.020 0.000 1.232 144 S HN 0.180 nan 8.310 nan 0.000 0.406 145 P HA 0.374 nan 4.420 nan 0.000 0.281 145 P C -0.485 176.847 177.300 0.054 0.000 1.264 145 P CA -0.540 62.608 63.100 0.079 0.000 0.824 145 P CB 1.080 32.820 31.700 0.067 0.000 1.092 146 S N -0.068 115.661 115.700 0.049 0.000 2.405 146 S HA 0.436 4.906 4.470 -0.000 0.000 0.291 146 S C 1.122 175.739 174.600 0.027 0.000 1.137 146 S CA 0.476 58.697 58.200 0.035 0.000 1.061 146 S CB -1.726 61.492 63.200 0.031 0.000 1.001 146 S HN 0.917 nan 8.310 nan 0.000 0.507 147 G N 3.396 112.210 108.800 0.024 0.000 2.160 147 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.251 147 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.251 147 G C 0.055 174.966 174.900 0.020 0.000 1.008 147 G CA 0.133 45.245 45.100 0.019 0.000 0.724 147 G HN 0.937 nan 8.290 nan 0.000 0.514 148 V N 0.904 120.832 119.914 0.023 0.000 2.649 148 V HA 0.428 4.548 4.120 -0.000 0.000 0.292 148 V C 1.378 177.485 176.094 0.021 0.000 1.055 148 V CA 0.163 62.477 62.300 0.024 0.000 1.023 148 V CB 1.369 33.209 31.823 0.029 0.000 0.992 148 V HN 0.367 nan 8.190 nan 0.000 0.480 149 T N 5.655 120.220 114.554 0.019 0.000 2.871 149 T HA 0.081 4.431 4.350 -0.000 0.000 0.296 149 T C 0.509 175.220 174.700 0.018 0.000 0.998 149 T CA 0.071 62.182 62.100 0.017 0.000 1.162 149 T CB -0.203 68.675 68.868 0.017 0.000 0.947 149 T HN 0.520 nan 8.240 nan 0.000 0.536 150 R N 2.167 122.676 120.500 0.015 0.000 2.491 150 R HA 0.515 4.855 4.340 -0.000 0.000 0.283 150 R C 0.776 177.085 176.300 0.014 0.000 1.072 150 R CA -0.260 55.848 56.100 0.014 0.000 1.048 150 R CB 0.617 30.924 30.300 0.011 0.000 0.983 150 R HN 0.867 nan 8.270 nan 0.000 0.450 151 G N 0.996 109.805 108.800 0.015 0.000 2.428 151 G HA2 0.060 4.020 3.960 -0.000 0.000 0.304 151 G HA3 0.060 4.020 3.960 -0.000 0.000 0.304 151 G C -1.937 172.971 174.900 0.014 0.000 1.303 151 G CA -0.697 44.411 45.100 0.014 0.000 0.825 151 G HN 0.488 nan 8.290 nan 0.000 0.484 152 D N -0.927 119.481 120.400 0.013 0.000 2.329 152 D HA 0.519 5.159 4.640 -0.000 0.000 0.232 152 D C 0.520 176.829 176.300 0.016 0.000 1.088 152 D CA -0.375 53.632 54.000 0.012 0.000 0.835 152 D CB 0.889 41.695 40.800 0.009 0.000 1.078 152 D HN 0.359 nan 8.370 nan 0.000 0.495 153 C N 2.865 122.176 119.300 0.017 0.000 2.994 153 C HA 0.115 4.575 4.460 -0.000 0.000 0.284 153 C C 2.231 177.232 174.990 0.018 0.000 1.404 153 C CA 0.156 59.187 59.018 0.022 0.000 1.775 153 C CB -1.544 26.214 27.740 0.031 0.000 2.458 153 C HN 0.763 nan 8.230 nan 0.000 0.593 154 S N 2.112 117.819 115.700 0.011 0.000 2.370 154 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 154 S C 2.028 176.630 174.600 0.002 0.000 1.033 154 S CA 1.590 59.793 58.200 0.005 0.000 1.011 154 S CB -0.405 62.796 63.200 0.001 0.000 0.852 154 S HN 0.640 nan 8.310 nan 0.000 0.457 155 A N 1.956 124.777 122.820 0.002 0.000 1.877 155 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 155 A C 2.373 179.955 177.584 -0.003 0.000 1.186 155 A CA 1.516 53.550 52.037 -0.004 0.000 0.620 155 A CB -0.899 18.100 19.000 -0.002 0.000 0.822 155 A HN 0.534 nan 8.150 nan 0.000 0.443 156 L N -0.691 120.540 121.223 0.014 0.000 2.093 156 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 156 L C 2.544 179.433 176.870 0.033 0.000 1.085 156 L CA 0.863 55.720 54.840 0.029 0.000 0.755 156 L CB -0.399 41.689 42.059 0.048 0.000 0.904 156 L HN 0.247 nan 8.230 nan 0.000 0.435 157 V N 0.226 120.159 119.914 0.032 0.000 2.287 157 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 157 V C 2.221 178.324 176.094 0.015 0.000 1.053 157 V CA 1.909 64.231 62.300 0.036 0.000 1.027 157 V CB -0.670 31.168 31.823 0.025 0.000 0.646 157 V HN 0.514 nan 8.190 nan 0.000 0.447 158 N N -0.084 118.611 118.700 -0.009 0.000 2.149 158 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 158 N C 1.897 177.360 175.510 -0.080 0.000 1.019 158 N CA 1.634 54.664 53.050 -0.033 0.000 0.857 158 N CB -0.309 38.157 38.487 -0.035 0.000 0.997 158 N HN 0.651 nan 8.380 nan 0.000 0.426 159 E N 0.622 120.757 120.200 -0.108 0.000 2.072 159 E HA -0.073 4.276 4.350 -0.000 0.000 0.191 159 E C 1.818 178.168 176.600 -0.416 0.000 0.985 159 E CA 0.908 57.151 56.400 -0.263 0.000 0.801 159 E CB -0.002 29.597 29.700 -0.168 0.000 0.750 159 E HN 0.298 nan 8.360 nan 0.000 0.452 160 A N 1.443 124.205 122.820 -0.097 0.000 1.883 160 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 160 A C 2.429 180.135 177.584 0.204 0.000 1.186 160 A CA 2.027 54.131 52.037 0.112 0.000 0.624 160 A CB -0.893 18.248 19.000 0.234 0.000 0.822 160 A HN 0.418 nan 8.150 nan 0.000 0.444 161 A N -0.202 122.702 122.820 0.140 0.000 1.917 161 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 161 A C 2.477 180.116 177.584 0.091 0.000 1.182 161 A CA 2.882 55.010 52.037 0.152 0.000 0.633 161 A CB -1.601 17.424 19.000 0.043 0.000 0.819 161 A HN 0.885 nan 8.150 nan 0.000 0.448 162 T N -3.269 111.234 114.554 -0.085 0.000 2.788 162 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 162 T C 1.746 176.426 174.700 -0.034 0.000 1.044 162 T CA 1.663 63.693 62.100 -0.116 0.000 1.139 162 T CB -0.624 68.095 68.868 -0.248 0.000 0.867 162 T HN 0.439 nan 8.240 nan 0.000 0.454 163 Y N 0.638 120.968 120.300 0.049 0.000 2.200 163 Y HA 0.203 4.753 4.550 -0.000 0.000 0.290 163 Y C 2.189 178.067 175.900 -0.037 0.000 1.137 163 Y CA -0.349 57.731 58.100 -0.032 0.000 1.163 163 Y CB -1.130 37.258 38.460 -0.121 0.000 0.988 163 Y HN 0.195 nan 8.280 nan 0.000 0.518 164 F N 0.583 120.627 119.950 0.157 0.000 2.113 164 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 164 F C 2.078 177.917 175.800 0.065 0.000 1.103 164 F CA 1.641 59.698 58.000 0.096 0.000 1.248 164 F CB -0.539 38.499 39.000 0.064 0.000 0.999 164 F HN 0.002 nan 8.300 nan 0.000 0.475 165 D N -0.031 120.514 120.400 0.242 0.000 2.144 165 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 165 D C 2.151 178.514 176.300 0.104 0.000 0.984 165 D CA 0.982 55.061 54.000 0.132 0.000 0.834 165 D CB -0.380 40.468 40.800 0.080 0.000 0.955 165 D HN 0.216 nan 8.370 nan 0.000 0.465 166 K N 0.661 121.126 120.400 0.108 0.000 2.057 166 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 166 K C 1.977 178.629 176.600 0.087 0.000 1.049 166 K CA 1.203 57.545 56.287 0.091 0.000 0.931 166 K CB 0.005 32.572 32.500 0.111 0.000 0.714 166 K HN 0.023 nan 8.250 nan 0.000 0.440 167 A N 1.122 124.004 122.820 0.103 0.000 1.877 167 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 167 A C 2.342 179.986 177.584 0.100 0.000 1.186 167 A CA 1.925 54.018 52.037 0.094 0.000 0.620 167 A CB -0.850 18.211 19.000 0.102 0.000 0.822 167 A HN 0.480 nan 8.150 nan 0.000 0.443 168 A N -0.222 122.665 122.820 0.111 0.000 1.877 168 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 168 A C 2.505 180.128 177.584 0.066 0.000 1.186 168 A CA 2.188 54.278 52.037 0.087 0.000 0.620 168 A CB -1.024 18.026 19.000 0.083 0.000 0.822 168 A HN 1.085 nan 8.150 nan 0.000 0.443 169 A N -1.028 121.830 122.820 0.062 0.000 1.969 169 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 169 A C 2.448 180.061 177.584 0.048 0.000 1.169 169 A CA 2.013 54.079 52.037 0.047 0.000 0.635 169 A CB -0.799 18.227 19.000 0.042 0.000 0.810 169 A HN 0.564 nan 8.150 nan 0.000 0.445 170 S N -0.767 114.966 115.700 0.055 0.000 2.402 170 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 170 S C 1.790 176.430 174.600 0.067 0.000 1.021 170 S CA 1.271 59.501 58.200 0.051 0.000 0.974 170 S CB -0.426 62.800 63.200 0.044 0.000 0.800 170 S HN 0.495 nan 8.310 nan 0.000 0.484 171 I N 1.276 121.899 120.570 0.088 0.000 2.429 171 I HA 0.167 4.337 4.170 -0.000 0.000 0.247 171 I C 1.648 177.821 176.117 0.093 0.000 1.099 171 I CA 0.316 61.694 61.300 0.130 0.000 1.422 171 I CB -0.594 37.504 38.000 0.162 0.000 1.112 171 I HN 0.280 nan 8.210 nan 0.000 0.430 172 A N 0.000 122.854 122.820 0.057 0.000 2.254 172 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 172 A CA 0.000 52.056 52.037 0.032 0.000 0.836 172 A CB 0.000 19.013 19.000 0.022 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486