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 1jyl_1_D DATA FIRST_RESID 4 DATA SEQUENCE IRVKAIILAA GLGTRLRPLT ENTPKALVQV NQKPLIEYQI EFLKEKGIND DATA SEQUENCE IIIIVGYLKE QFDYLKEKYG VRLVFNDKYA DYNNFYSLYL VKEELANSYV DATA SEQUENCE IDADNYLFKN MFRNDLTRST YFSVYREDCT NEWFLVYGDD YKVQDIIVDS DATA SEQUENCE KAGRILSGVS FWDAPTAEKI VSFIDKAYVS GEFVDLYWDN MVKDNIKELD DATA SEQUENCE VYVEELEGNS IYEIDSVQDY RKLEEILK 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.141 176.117 0.040 0.000 1.063 4 I CA 0.000 61.318 61.300 0.029 0.000 1.566 4 I CB 0.000 38.013 38.000 0.021 0.000 1.214 5 R N 1.287 121.807 120.500 0.033 0.000 2.407 5 R HA 0.714 5.052 4.340 -0.003 0.000 0.303 5 R C -0.785 175.554 176.300 0.064 0.000 0.981 5 R CA -0.556 55.569 56.100 0.041 0.000 0.905 5 R CB 2.379 32.691 30.300 0.019 0.000 1.099 5 R HN -0.125 nan 8.270 nan 0.000 0.459 6 V N 4.613 124.589 119.914 0.103 0.000 2.432 6 V HA 0.170 4.289 4.120 -0.003 0.000 0.271 6 V C 0.194 176.358 176.094 0.118 0.000 1.046 6 V CA -0.244 62.158 62.300 0.170 0.000 0.945 6 V CB 0.880 32.879 31.823 0.294 0.000 0.992 6 V HN 0.835 nan 8.190 nan 0.000 0.471 7 K N 4.702 125.151 120.400 0.081 0.000 2.295 7 K HA 0.939 5.257 4.320 -0.003 0.000 0.239 7 K C -0.846 175.787 176.600 0.055 0.000 0.991 7 K CA -0.903 55.400 56.287 0.026 0.000 0.845 7 K CB 2.583 35.063 32.500 -0.033 0.000 1.197 7 K HN 0.534 nan 8.250 nan 0.000 0.441 8 A N 2.062 124.874 122.820 -0.013 0.000 2.356 8 A HA 0.590 4.909 4.320 -0.003 0.000 0.310 8 A C -0.869 176.669 177.584 -0.077 0.000 1.075 8 A CA -0.974 51.051 52.037 -0.021 0.000 0.746 8 A CB 0.531 19.446 19.000 -0.141 0.000 1.221 8 A HN 0.701 nan 8.150 nan 0.000 0.443 9 I N 3.169 123.694 120.570 -0.075 0.000 2.339 9 I HA 0.358 4.526 4.170 -0.003 0.000 0.290 9 I C -0.705 175.351 176.117 -0.102 0.000 0.994 9 I CA -0.175 61.047 61.300 -0.130 0.000 1.191 9 I CB 1.390 39.267 38.000 -0.205 0.000 1.343 9 I HN 0.499 nan 8.210 nan 0.000 0.458 10 I N 7.248 127.754 120.570 -0.107 0.000 2.355 10 I HA 0.307 4.475 4.170 -0.003 0.000 0.288 10 I C -0.359 175.712 176.117 -0.077 0.000 0.999 10 I CA -0.647 60.613 61.300 -0.067 0.000 1.163 10 I CB 1.353 39.314 38.000 -0.064 0.000 1.316 10 I HN 0.325 nan 8.210 nan 0.000 0.454 11 L N 6.683 127.888 121.223 -0.030 0.000 2.325 11 L HA 0.395 4.733 4.340 -0.003 0.000 0.284 11 L C 0.790 177.671 176.870 0.019 0.000 1.089 11 L CA 0.060 54.894 54.840 -0.011 0.000 0.836 11 L CB 0.665 42.762 42.059 0.064 0.000 1.184 11 L HN 0.773 nan 8.230 nan 0.000 0.444 12 A N 2.440 125.239 122.820 -0.036 0.000 2.568 12 A HA 0.554 4.872 4.320 -0.003 0.000 0.287 12 A C 1.223 178.793 177.584 -0.022 0.000 0.967 12 A CA 0.367 52.403 52.037 -0.002 0.000 1.004 12 A CB 0.430 19.408 19.000 -0.037 0.000 1.233 12 A HN 0.722 nan 8.150 nan 0.000 0.513 13 A N -0.033 122.785 122.820 -0.003 0.000 2.030 13 A HA 0.476 4.795 4.320 -0.003 0.000 0.215 13 A C 1.560 179.231 177.584 0.146 0.000 1.164 13 A CA 0.876 52.913 52.037 0.001 0.000 0.697 13 A CB -0.663 18.339 19.000 0.002 0.000 0.827 13 A HN 1.072 nan 8.150 nan 0.000 0.457 14 G N -0.855 108.059 108.800 0.189 0.000 2.647 14 G HA2 0.224 4.183 3.960 -0.003 0.000 0.234 14 G HA3 0.224 4.183 3.960 -0.003 0.000 0.234 14 G C 0.696 175.723 174.900 0.212 0.000 1.252 14 G CA -0.200 45.028 45.100 0.213 0.000 0.846 14 G HN 0.249 nan 8.290 nan 0.000 0.589 15 L N 1.278 122.551 121.223 0.083 0.000 2.156 15 L HA 0.177 4.516 4.340 -0.003 0.000 0.208 15 L C 2.256 178.991 176.870 -0.225 0.000 1.095 15 L CA 1.346 56.030 54.840 -0.260 0.000 0.770 15 L CB -0.347 41.541 42.059 -0.285 0.000 0.914 15 L HN 0.987 nan 8.230 nan 0.000 0.439 16 G N -0.351 108.431 108.800 -0.030 0.000 2.333 16 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.296 16 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.296 16 G C 0.858 175.746 174.900 -0.019 0.000 1.059 16 G CA 0.541 45.654 45.100 0.022 0.000 1.050 16 G HN 0.393 nan 8.290 nan 0.000 0.508 17 T N -2.453 112.076 114.554 -0.042 0.000 2.951 17 T HA -0.017 4.331 4.350 -0.003 0.000 0.268 17 T C 2.031 176.731 174.700 -0.001 0.000 1.073 17 T CA 1.327 63.403 62.100 -0.040 0.000 1.134 17 T CB 0.002 68.843 68.868 -0.045 0.000 0.884 17 T HN 0.437 nan 8.240 nan 0.000 0.479 18 R N 0.100 120.612 120.500 0.019 0.000 2.328 18 R HA 0.279 4.617 4.340 -0.003 0.000 0.207 18 R C 1.779 178.102 176.300 0.038 0.000 1.056 18 R CA 0.473 56.593 56.100 0.033 0.000 1.016 18 R CB -0.286 30.042 30.300 0.046 0.000 0.872 18 R HN 0.408 nan 8.270 nan 0.000 0.471 19 L N -0.198 121.045 121.223 0.033 0.000 2.693 19 L HA 0.218 4.556 4.340 -0.003 0.000 0.235 19 L C 0.113 176.990 176.870 0.011 0.000 1.127 19 L CA -0.279 54.578 54.840 0.029 0.000 0.914 19 L CB 0.235 42.315 42.059 0.035 0.000 1.193 19 L HN 0.004 nan 8.230 nan 0.000 0.502 20 R N 0.807 121.315 120.500 0.014 0.000 2.811 20 R HA -0.027 4.312 4.340 -0.003 0.000 0.265 20 R C -1.242 175.063 176.300 0.007 0.000 1.026 20 R CA -0.402 55.705 56.100 0.012 0.000 1.142 20 R CB 0.210 30.518 30.300 0.013 0.000 1.027 20 R HN -0.068 nan 8.270 nan 0.000 0.465 21 P HA -0.081 nan 4.420 nan 0.000 0.241 21 P C 0.734 178.031 177.300 -0.004 0.000 1.191 21 P CA 0.458 63.562 63.100 0.006 0.000 0.771 21 P CB 0.279 31.983 31.700 0.006 0.000 0.929 22 L N 1.053 122.255 121.223 -0.035 0.000 2.129 22 L HA -0.101 4.237 4.340 -0.003 0.000 0.212 22 L C 1.777 178.628 176.870 -0.031 0.000 1.087 22 L CA 2.472 57.265 54.840 -0.079 0.000 0.757 22 L CB -2.066 39.886 42.059 -0.177 0.000 0.896 22 L HN 0.193 nan 8.230 nan 0.000 0.434 23 T N -5.244 109.322 114.554 0.021 0.000 3.243 23 T HA 0.110 4.458 4.350 -0.003 0.000 0.264 23 T C 1.305 176.102 174.700 0.162 0.000 1.000 23 T CA -0.256 61.904 62.100 0.101 0.000 0.901 23 T CB 0.568 69.510 68.868 0.125 0.000 1.083 23 T HN -0.049 nan 8.240 nan 0.000 0.559 24 E N 3.006 123.267 120.200 0.101 0.000 2.047 24 E HA -0.017 4.332 4.350 -0.003 0.000 0.191 24 E C 0.843 177.541 176.600 0.162 0.000 0.987 24 E CA 1.018 57.492 56.400 0.124 0.000 0.799 24 E CB -0.025 29.714 29.700 0.066 0.000 0.752 24 E HN 0.507 nan 8.360 nan 0.000 0.449 25 N N -0.287 118.465 118.700 0.086 0.000 2.433 25 N HA 0.139 4.878 4.740 -0.003 0.000 0.270 25 N C -1.168 174.327 175.510 -0.025 0.000 1.354 25 N CA 0.054 53.123 53.050 0.031 0.000 0.889 25 N CB 1.545 40.036 38.487 0.007 0.000 1.285 25 N HN -0.129 nan 8.380 nan 0.000 0.503 26 T N 1.142 115.700 114.554 0.006 0.000 3.237 26 T HA 0.323 4.671 4.350 -0.003 0.000 0.319 26 T C -2.845 171.877 174.700 0.037 0.000 1.037 26 T CA -0.867 61.209 62.100 -0.040 0.000 1.048 26 T CB 3.077 71.926 68.868 -0.031 0.000 1.081 26 T HN -0.135 nan 8.240 nan 0.000 0.455 27 P HA 0.254 nan 4.420 nan 0.000 0.273 27 P C 0.850 178.249 177.300 0.164 0.000 1.250 27 P CA -0.510 62.693 63.100 0.172 0.000 0.793 27 P CB 0.943 32.746 31.700 0.172 0.000 1.011 28 K N 1.435 121.973 120.400 0.230 0.000 2.026 28 K HA -0.175 4.144 4.320 -0.003 0.000 0.208 28 K C 1.900 178.594 176.600 0.157 0.000 1.048 28 K CA 1.857 58.243 56.287 0.166 0.000 0.929 28 K CB -0.943 31.659 32.500 0.170 0.000 0.713 28 K HN 0.402 nan 8.250 nan 0.000 0.439 29 A N 0.812 123.759 122.820 0.211 0.000 1.986 29 A HA -0.127 4.191 4.320 -0.003 0.000 0.220 29 A C 1.802 179.473 177.584 0.146 0.000 1.171 29 A CA 1.466 53.635 52.037 0.220 0.000 0.640 29 A CB -0.519 18.705 19.000 0.372 0.000 0.811 29 A HN 0.375 nan 8.150 nan 0.000 0.451 30 L N 0.126 121.379 121.223 0.050 0.000 2.653 30 L HA 0.142 4.481 4.340 -0.003 0.000 0.231 30 L C -0.215 176.662 176.870 0.010 0.000 1.153 30 L CA -0.537 54.289 54.840 -0.022 0.000 0.933 30 L CB 0.172 42.110 42.059 -0.202 0.000 1.175 30 L HN 0.039 nan 8.230 nan 0.000 0.473 31 V N 0.891 120.833 119.914 0.047 0.000 2.715 31 V HA 0.035 4.154 4.120 -0.003 0.000 0.299 31 V C 0.253 176.404 176.094 0.093 0.000 1.054 31 V CA -0.218 62.099 62.300 0.028 0.000 1.077 31 V CB 1.105 32.929 31.823 0.001 0.000 0.972 31 V HN 0.378 nan 8.190 nan 0.000 0.484 32 Q N 3.109 122.963 119.800 0.091 0.000 2.309 32 Q HA 0.756 5.094 4.340 -0.003 0.000 0.264 32 Q C -0.843 175.302 176.000 0.242 0.000 1.008 32 Q CA -0.714 55.188 55.803 0.165 0.000 0.853 32 Q CB 2.593 31.394 28.738 0.105 0.000 1.314 32 Q HN 0.614 nan 8.270 nan 0.000 0.448 33 V N 1.273 121.341 119.914 0.256 0.000 2.656 33 V HA 0.420 4.538 4.120 -0.003 0.000 0.307 33 V C -0.769 175.423 176.094 0.163 0.000 1.051 33 V CA -0.501 61.875 62.300 0.127 0.000 0.893 33 V CB 1.352 33.098 31.823 -0.128 0.000 0.999 33 V HN 1.012 nan 8.190 nan 0.000 0.426 34 N N 4.643 123.385 118.700 0.070 0.000 2.727 34 N HA -0.161 4.578 4.740 -0.003 0.000 0.251 34 N C -0.091 175.511 175.510 0.153 0.000 1.040 34 N CA 0.716 53.831 53.050 0.109 0.000 0.712 34 N CB -0.516 38.073 38.487 0.170 0.000 0.912 34 N HN 1.062 nan 8.380 nan 0.000 0.545 35 Q N -2.374 117.492 119.800 0.109 0.000 2.395 35 Q HA -0.271 4.067 4.340 -0.003 0.000 0.326 35 Q C -0.410 175.635 176.000 0.074 0.000 1.302 35 Q CA 1.429 57.281 55.803 0.081 0.000 0.949 35 Q CB -1.188 27.580 28.738 0.051 0.000 1.204 35 Q HN 0.688 nan 8.270 nan 0.000 0.444 36 K N 0.044 120.514 120.400 0.117 0.000 2.569 36 K HA 0.384 4.703 4.320 -0.003 0.000 0.259 36 K C -2.983 173.681 176.600 0.107 0.000 0.932 36 K CA -2.033 54.272 56.287 0.031 0.000 0.833 36 K CB 2.252 34.654 32.500 -0.163 0.000 1.340 36 K HN -0.246 nan 8.250 nan 0.000 0.429 37 P HA -0.014 nan 4.420 nan 0.000 0.264 37 P C 0.754 178.153 177.300 0.166 0.000 1.193 37 P CA -0.301 62.859 63.100 0.101 0.000 0.763 37 P CB 0.516 32.269 31.700 0.089 0.000 0.810 38 L N 4.615 125.981 121.223 0.239 0.000 2.021 38 L HA -0.198 4.140 4.340 -0.003 0.000 0.215 38 L C 2.083 179.064 176.870 0.184 0.000 1.074 38 L CA 1.791 56.805 54.840 0.290 0.000 0.760 38 L CB -0.970 41.219 42.059 0.216 0.000 0.889 38 L HN 0.437 nan 8.230 nan 0.000 0.433 39 I N -1.156 119.482 120.570 0.112 0.000 2.493 39 I HA -0.279 3.889 4.170 -0.003 0.000 0.254 39 I C 2.271 178.335 176.117 -0.089 0.000 1.160 39 I CA 1.028 62.351 61.300 0.039 0.000 1.445 39 I CB -0.010 38.050 38.000 0.100 0.000 1.086 39 I HN 0.395 nan 8.210 nan 0.000 0.433 40 E N -0.217 119.922 120.200 -0.101 0.000 2.047 40 E HA -0.246 4.102 4.350 -0.003 0.000 0.191 40 E C 2.051 178.442 176.600 -0.347 0.000 0.987 40 E CA 1.543 57.790 56.400 -0.256 0.000 0.799 40 E CB -0.215 29.394 29.700 -0.153 0.000 0.752 40 E HN 0.553 nan 8.360 nan 0.000 0.449 41 Y N 1.406 121.535 120.300 -0.284 0.000 2.151 41 Y HA -0.282 4.267 4.550 -0.002 0.000 0.284 41 Y C 2.464 177.918 175.900 -0.743 0.000 1.166 41 Y CA 1.716 59.477 58.100 -0.565 0.000 1.163 41 Y CB -0.183 37.897 38.460 -0.632 0.000 0.974 41 Y HN 0.119 nan 8.280 nan 0.000 0.511 42 Q N -0.534 119.094 119.800 -0.287 0.000 2.230 42 Q HA -0.066 4.272 4.340 -0.003 0.000 0.202 42 Q C 2.147 178.002 176.000 -0.243 0.000 0.963 42 Q CA 1.279 56.973 55.803 -0.183 0.000 0.866 42 Q CB -0.114 28.592 28.738 -0.053 0.000 0.931 42 Q HN 0.545 nan 8.270 nan 0.000 0.452 43 I N 1.037 121.410 120.570 -0.328 0.000 2.233 43 I HA -0.218 3.951 4.170 -0.003 0.000 0.243 43 I C 2.002 177.914 176.117 -0.342 0.000 1.093 43 I CA 1.169 62.215 61.300 -0.424 0.000 1.380 43 I CB -0.021 37.554 38.000 -0.709 0.000 1.067 43 I HN 0.228 nan 8.210 nan 0.000 0.413 44 E N 0.383 120.408 120.200 -0.292 0.000 2.150 44 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 44 E C 2.193 178.895 176.600 0.170 0.000 0.985 44 E CA 1.175 57.546 56.400 -0.048 0.000 0.814 44 E CB -0.095 29.611 29.700 0.010 0.000 0.752 44 E HN 0.505 nan 8.360 nan 0.000 0.466 45 F N 0.566 120.486 119.950 -0.049 0.000 2.259 45 F HA -0.112 4.414 4.527 -0.003 0.000 0.298 45 F C 2.176 177.925 175.800 -0.085 0.000 1.088 45 F CA 0.142 58.161 58.000 0.032 0.000 1.358 45 F CB 0.096 39.225 39.000 0.215 0.000 1.040 45 F HN 0.006 nan 8.300 nan 0.000 0.505 46 L N -0.070 121.078 121.223 -0.125 0.000 2.109 46 L HA -0.173 4.166 4.340 -0.003 0.000 0.207 46 L C 2.264 179.023 176.870 -0.186 0.000 1.086 46 L CA 1.227 55.823 54.840 -0.406 0.000 0.760 46 L CB -0.362 41.330 42.059 -0.612 0.000 0.910 46 L HN 0.020 nan 8.230 nan 0.000 0.437 47 K N 0.175 120.512 120.400 -0.104 0.000 2.007 47 K HA -0.209 4.110 4.320 -0.003 0.000 0.206 47 K C 1.902 178.500 176.600 -0.003 0.000 1.047 47 K CA 1.548 57.810 56.287 -0.042 0.000 0.937 47 K CB -0.196 32.301 32.500 -0.005 0.000 0.718 47 K HN 0.343 nan 8.250 nan 0.000 0.438 48 E N 1.375 121.593 120.200 0.030 0.000 2.273 48 E HA -0.200 4.148 4.350 -0.003 0.000 0.198 48 E C 0.930 177.540 176.600 0.016 0.000 1.002 48 E CA 1.208 57.630 56.400 0.037 0.000 0.828 48 E CB 0.141 29.879 29.700 0.062 0.000 0.747 48 E HN -0.007 nan 8.360 nan 0.000 0.491 49 K N -0.031 120.373 120.400 0.006 0.000 2.493 49 K HA 0.120 4.439 4.320 -0.003 0.000 0.207 49 K C 0.615 177.217 176.600 0.003 0.000 1.033 49 K CA 0.493 56.785 56.287 0.009 0.000 1.161 49 K CB 0.863 33.380 32.500 0.029 0.000 0.873 49 K HN 0.335 nan 8.250 nan 0.000 0.491 50 G N 1.926 110.723 108.800 -0.004 0.000 2.176 50 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.252 50 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.252 50 G C 0.106 175.002 174.900 -0.006 0.000 1.024 50 G CA -0.039 45.061 45.100 -0.001 0.000 0.755 50 G HN 0.362 nan 8.290 nan 0.000 0.507 51 I N 0.876 121.423 120.570 -0.039 0.000 2.412 51 I HA 0.257 4.426 4.170 -0.003 0.000 0.279 51 I C 0.513 176.586 176.117 -0.074 0.000 1.063 51 I CA -0.687 60.583 61.300 -0.049 0.000 1.193 51 I CB 0.746 38.684 38.000 -0.103 0.000 1.370 51 I HN 0.033 nan 8.210 nan 0.000 0.479 52 N N 2.733 121.408 118.700 -0.042 0.000 2.205 52 N HA -0.001 4.737 4.740 -0.003 0.000 0.201 52 N C 0.251 175.735 175.510 -0.043 0.000 1.128 52 N CA 0.112 53.138 53.050 -0.041 0.000 0.867 52 N CB 0.691 39.168 38.487 -0.017 0.000 0.996 52 N HN 0.507 nan 8.380 nan 0.000 0.503 53 D N 1.812 122.187 120.400 -0.041 0.000 2.551 53 D HA 0.176 4.815 4.640 -0.003 0.000 0.223 53 D C -0.474 175.788 176.300 -0.065 0.000 1.144 53 D CA -0.125 53.849 54.000 -0.044 0.000 1.025 53 D CB -0.328 40.454 40.800 -0.031 0.000 1.085 53 D HN 0.173 nan 8.370 nan 0.000 0.506 54 I N 3.982 124.505 120.570 -0.077 0.000 2.328 54 I HA 0.277 4.446 4.170 -0.003 0.000 0.287 54 I C 0.277 176.334 176.117 -0.100 0.000 1.012 54 I CA -0.712 60.527 61.300 -0.102 0.000 1.195 54 I CB 1.339 39.261 38.000 -0.129 0.000 1.350 54 I HN -0.005 nan 8.210 nan 0.000 0.464 55 I N 7.319 127.823 120.570 -0.110 0.000 2.321 55 I HA 0.376 4.545 4.170 -0.003 0.000 0.291 55 I C -0.149 175.887 176.117 -0.136 0.000 0.998 55 I CA -0.320 60.908 61.300 -0.120 0.000 1.227 55 I CB 1.053 38.974 38.000 -0.132 0.000 1.368 55 I HN 0.385 nan 8.210 nan 0.000 0.466 56 I N 6.803 127.288 120.570 -0.142 0.000 2.330 56 I HA 0.326 4.494 4.170 -0.003 0.000 0.289 56 I C -0.171 175.816 176.117 -0.217 0.000 1.001 56 I CA -0.695 60.499 61.300 -0.177 0.000 1.193 56 I CB 1.177 39.068 38.000 -0.183 0.000 1.345 56 I HN 0.328 nan 8.210 nan 0.000 0.461 57 I N 7.573 128.014 120.570 -0.216 0.000 2.352 57 I HA 0.232 4.401 4.170 -0.003 0.000 0.290 57 I C 0.417 176.356 176.117 -0.296 0.000 1.036 57 I CA -0.182 60.989 61.300 -0.214 0.000 1.336 57 I CB 0.833 38.729 38.000 -0.173 0.000 1.407 57 I HN 0.293 nan 8.210 nan 0.000 0.497 58 V N 3.254 122.977 119.914 -0.319 0.000 3.166 58 V HA 1.107 5.226 4.120 -0.003 0.000 0.317 58 V C 0.228 176.138 176.094 -0.307 0.000 1.136 58 V CA -0.022 62.019 62.300 -0.431 0.000 1.035 58 V CB 1.551 33.038 31.823 -0.561 0.000 1.110 58 V HN 0.867 nan 8.190 nan 0.000 0.450 59 G N -0.624 107.982 108.800 -0.325 0.000 3.353 59 G HA2 0.096 4.054 3.960 -0.003 0.000 0.127 59 G HA3 0.096 4.054 3.960 -0.003 0.000 0.127 59 G C -0.420 174.017 174.900 -0.772 0.000 1.167 59 G CA 0.010 44.714 45.100 -0.661 0.000 1.459 59 G HN 1.060 nan 8.290 nan 0.000 0.702 60 Y N 3.193 122.848 120.300 -1.074 0.000 2.804 60 Y HA 0.288 4.836 4.550 -0.003 0.000 0.338 60 Y C 1.307 177.187 175.900 -0.033 0.000 1.252 60 Y CA 0.752 58.591 58.100 -0.434 0.000 1.576 60 Y CB -0.149 38.325 38.460 0.023 0.000 1.223 60 Y HN 0.457 nan 8.280 nan 0.000 0.536 61 L N 5.483 126.442 121.223 -0.441 0.000 3.865 61 L HA -0.422 3.917 4.340 -0.003 0.000 0.408 61 L C 1.914 178.776 176.870 -0.014 0.000 1.209 61 L CA 1.059 55.692 54.840 -0.344 0.000 0.940 61 L CB -1.196 40.469 42.059 -0.657 0.000 1.971 61 L HN 0.814 nan 8.230 nan 0.000 0.899 62 K N 0.972 121.441 120.400 0.115 0.000 2.173 62 K HA -0.241 4.077 4.320 -0.003 0.000 0.207 62 K C 1.476 178.244 176.600 0.280 0.000 1.046 62 K CA 2.063 58.534 56.287 0.306 0.000 0.929 62 K CB -0.226 32.415 32.500 0.234 0.000 0.720 62 K HN 0.738 nan 8.250 nan 0.000 0.453 63 E N 1.378 121.644 120.200 0.111 0.000 2.209 63 E HA -0.244 4.105 4.350 -0.003 0.000 0.196 63 E C 1.520 178.163 176.600 0.072 0.000 0.993 63 E CA 1.254 57.695 56.400 0.068 0.000 0.819 63 E CB -0.447 29.260 29.700 0.012 0.000 0.745 63 E HN 0.618 nan 8.360 nan 0.000 0.477 64 Q N -0.715 119.094 119.800 0.015 0.000 2.482 64 Q HA 0.040 4.379 4.340 -0.003 0.000 0.209 64 Q C 1.019 176.969 176.000 -0.084 0.000 0.961 64 Q CA 0.529 56.276 55.803 -0.093 0.000 0.945 64 Q CB -0.077 28.508 28.738 -0.255 0.000 1.012 64 Q HN 0.322 nan 8.270 nan 0.000 0.515 65 F N -0.077 119.932 119.950 0.098 0.000 2.582 65 F HA 0.022 4.547 4.527 -0.003 0.000 0.290 65 F C 1.600 177.395 175.800 -0.009 0.000 1.115 65 F CA 0.069 58.097 58.000 0.048 0.000 1.445 65 F CB 0.267 39.262 39.000 -0.008 0.000 1.126 65 F HN -0.032 nan 8.300 nan 0.000 0.574 66 D N 0.274 120.802 120.400 0.213 0.000 2.200 66 D HA -0.294 4.344 4.640 -0.003 0.000 0.192 66 D C 1.941 178.295 176.300 0.089 0.000 1.008 66 D CA 1.952 56.023 54.000 0.119 0.000 0.872 66 D CB -0.777 40.083 40.800 0.099 0.000 0.923 66 D HN 0.547 nan 8.370 nan 0.000 0.447 67 Y N 0.028 120.346 120.300 0.029 0.000 2.483 67 Y HA -0.016 4.532 4.550 -0.003 0.000 0.291 67 Y C 1.874 177.789 175.900 0.025 0.000 1.143 67 Y CA 0.582 58.685 58.100 0.006 0.000 1.289 67 Y CB -0.636 37.811 38.460 -0.022 0.000 0.983 67 Y HN -0.025 nan 8.280 nan 0.000 0.556 68 L N 0.362 121.220 121.223 -0.608 0.000 2.313 68 L HA -0.052 4.287 4.340 -0.003 0.000 0.214 68 L C 2.309 179.116 176.870 -0.105 0.000 1.119 68 L CA 0.823 55.426 54.840 -0.395 0.000 0.809 68 L CB -0.402 41.495 42.059 -0.270 0.000 0.933 68 L HN 0.193 nan 8.230 nan 0.000 0.449 69 K N 0.429 120.782 120.400 -0.078 0.000 2.002 69 K HA -0.231 4.088 4.320 -0.003 0.000 0.209 69 K C 1.994 178.573 176.600 -0.035 0.000 1.048 69 K CA 1.640 57.907 56.287 -0.033 0.000 0.930 69 K CB -0.064 32.424 32.500 -0.019 0.000 0.714 69 K HN 0.178 nan 8.250 nan 0.000 0.438 70 E N 1.402 121.578 120.200 -0.039 0.000 2.047 70 E HA -0.195 4.154 4.350 -0.003 0.000 0.191 70 E C 2.022 178.569 176.600 -0.088 0.000 0.987 70 E CA 1.428 57.803 56.400 -0.041 0.000 0.799 70 E CB 0.136 29.828 29.700 -0.014 0.000 0.752 70 E HN 0.140 nan 8.360 nan 0.000 0.449 71 K N -1.230 119.080 120.400 -0.150 0.000 2.062 71 K HA -0.129 4.190 4.320 -0.003 0.000 0.205 71 K C 0.997 177.312 176.600 -0.476 0.000 1.051 71 K CA 1.487 57.566 56.287 -0.348 0.000 0.941 71 K CB 0.012 32.222 32.500 -0.483 0.000 0.719 71 K HN 0.244 nan 8.250 nan 0.000 0.440 72 Y N -1.446 118.808 120.300 -0.077 0.000 2.453 72 Y HA 0.292 4.841 4.550 -0.002 0.000 0.247 72 Y C 0.761 176.621 175.900 -0.066 0.000 1.124 72 Y CA -0.074 57.983 58.100 -0.070 0.000 1.243 72 Y CB 1.636 40.042 38.460 -0.091 0.000 1.213 72 Y HN 0.224 nan 8.280 nan 0.000 0.523 73 G N 1.770 110.603 108.800 0.055 0.000 2.256 73 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.272 73 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.272 73 G C -0.126 174.781 174.900 0.012 0.000 1.076 73 G CA 0.137 45.248 45.100 0.018 0.000 0.882 73 G HN 0.371 nan 8.290 nan 0.000 0.497 74 V N -2.434 117.488 119.914 0.012 0.000 2.743 74 V HA 0.858 4.977 4.120 -0.003 0.000 0.301 74 V C 0.604 176.675 176.094 -0.038 0.000 1.057 74 V CA -0.902 61.384 62.300 -0.024 0.000 1.006 74 V CB 1.654 33.455 31.823 -0.037 0.000 1.024 74 V HN 0.707 nan 8.190 nan 0.000 0.473 75 R N 3.699 124.166 120.500 -0.055 0.000 2.207 75 R HA 0.625 4.963 4.340 -0.003 0.000 0.334 75 R C -0.982 175.275 176.300 -0.071 0.000 1.013 75 R CA -0.519 55.547 56.100 -0.057 0.000 0.858 75 R CB 0.636 30.898 30.300 -0.063 0.000 1.094 75 R HN 0.882 nan 8.270 nan 0.000 0.457 76 L N 4.337 125.524 121.223 -0.059 0.000 2.375 76 L HA 0.512 4.850 4.340 -0.003 0.000 0.271 76 L C -0.500 176.336 176.870 -0.056 0.000 1.107 76 L CA -1.050 53.746 54.840 -0.073 0.000 0.806 76 L CB 1.674 43.708 42.059 -0.043 0.000 1.146 76 L HN 0.407 nan 8.230 nan 0.000 0.447 77 V N 2.625 122.497 119.914 -0.070 0.000 2.686 77 V HA 0.299 4.417 4.120 -0.003 0.000 0.306 77 V C -0.823 175.285 176.094 0.023 0.000 1.065 77 V CA -0.536 61.746 62.300 -0.029 0.000 0.894 77 V CB 2.117 33.889 31.823 -0.084 0.000 1.004 77 V HN 0.453 nan 8.190 nan 0.000 0.424 78 F N 4.765 124.675 119.950 -0.067 0.000 2.411 78 F HA 0.507 5.033 4.527 -0.002 0.000 0.355 78 F C 0.437 176.258 175.800 0.034 0.000 1.117 78 F CA -0.043 57.939 58.000 -0.030 0.000 1.139 78 F CB 0.833 39.831 39.000 -0.003 0.000 1.120 78 F HN 0.552 nan 8.300 nan 0.000 0.493 79 N N 5.601 123.935 118.700 -0.609 0.000 2.485 79 N HA 0.060 4.798 4.740 -0.003 0.000 0.243 79 N C 0.509 175.657 175.510 -0.604 0.000 0.987 79 N CA -0.503 52.354 53.050 -0.322 0.000 0.940 79 N CB 0.589 39.027 38.487 -0.081 0.000 1.122 79 N HN 0.737 nan 8.380 nan 0.000 0.509 80 D N 2.506 122.726 120.400 -0.300 0.000 2.224 80 D HA -0.111 4.527 4.640 -0.003 0.000 0.205 80 D C -0.116 176.231 176.300 0.078 0.000 0.965 80 D CA 0.931 54.898 54.000 -0.055 0.000 0.852 80 D CB 0.220 41.206 40.800 0.310 0.000 0.947 80 D HN 0.256 nan 8.370 nan 0.000 0.494 81 K N 1.185 121.634 120.400 0.083 0.000 3.041 81 K HA 0.049 4.368 4.320 -0.003 0.000 0.243 81 K C 0.788 177.378 176.600 -0.017 0.000 1.167 81 K CA -0.418 55.808 56.287 -0.101 0.000 1.235 81 K CB -0.940 31.433 32.500 -0.211 0.000 1.205 81 K HN 0.485 nan 8.250 nan 0.000 0.448 82 Y N -1.737 118.532 120.300 -0.052 0.000 2.509 82 Y HA 0.121 4.670 4.550 -0.003 0.000 0.293 82 Y C 1.568 177.465 175.900 -0.006 0.000 1.133 82 Y CA 0.587 58.687 58.100 0.000 0.000 1.283 82 Y CB -0.097 38.353 38.460 -0.016 0.000 1.001 82 Y HN 0.069 nan 8.280 nan 0.000 0.555 83 A N -0.384 122.089 122.820 -0.578 0.000 2.229 83 A HA 0.145 4.463 4.320 -0.003 0.000 0.211 83 A C 1.166 178.552 177.584 -0.330 0.000 1.193 83 A CA 0.525 52.306 52.037 -0.427 0.000 0.879 83 A CB -0.153 18.508 19.000 -0.565 0.000 0.911 83 A HN 0.353 nan 8.150 nan 0.000 0.492 84 D N -0.928 119.211 120.400 -0.435 0.000 2.120 84 D HA 0.104 4.742 4.640 -0.003 0.000 0.202 84 D C 0.088 176.063 176.300 -0.541 0.000 0.972 84 D CA 1.312 54.956 54.000 -0.592 0.000 0.837 84 D CB -0.038 40.191 40.800 -0.952 0.000 0.989 84 D HN 0.475 nan 8.370 nan 0.000 0.469 85 Y N -0.472 119.807 120.300 -0.036 0.000 2.675 85 Y HA 0.433 4.981 4.550 -0.003 0.000 0.328 85 Y C 0.625 176.574 175.900 0.082 0.000 1.092 85 Y CA -1.437 56.683 58.100 0.033 0.000 1.190 85 Y CB 0.159 38.717 38.460 0.164 0.000 1.350 85 Y HN -0.310 nan 8.280 nan 0.000 0.525 86 N N 0.764 119.645 118.700 0.303 0.000 2.476 86 N HA 0.043 4.782 4.740 -0.003 0.000 0.275 86 N C 0.675 176.372 175.510 0.311 0.000 1.190 86 N CA -0.326 52.817 53.050 0.155 0.000 0.977 86 N CB 0.525 38.956 38.487 -0.093 0.000 1.200 86 N HN 0.717 nan 8.380 nan 0.000 0.515 87 N N 1.091 119.951 118.700 0.267 0.000 2.661 87 N HA -0.208 4.530 4.740 -0.003 0.000 0.196 87 N C 1.290 177.049 175.510 0.414 0.000 1.129 87 N CA 0.811 54.063 53.050 0.338 0.000 0.938 87 N CB -0.724 37.964 38.487 0.335 0.000 0.966 87 N HN 0.590 nan 8.380 nan 0.000 0.450 88 F N 0.584 120.724 119.950 0.317 0.000 2.069 88 F HA -0.189 4.336 4.527 -0.003 0.000 0.298 88 F C 2.217 178.167 175.800 0.250 0.000 1.113 88 F CA 1.311 59.507 58.000 0.328 0.000 1.214 88 F CB -0.770 38.409 39.000 0.298 0.000 0.978 88 F HN 0.043 nan 8.300 nan 0.000 0.474 89 Y N 1.036 121.576 120.300 0.401 0.000 2.165 89 Y HA -0.214 4.335 4.550 -0.003 0.000 0.286 89 Y C 2.716 178.669 175.900 0.090 0.000 1.155 89 Y CA 1.782 60.003 58.100 0.202 0.000 1.164 89 Y CB -0.994 37.704 38.460 0.397 0.000 0.978 89 Y HN 0.160 nan 8.280 nan 0.000 0.513 90 S N 0.025 115.781 115.700 0.093 0.000 2.374 90 S HA -0.230 4.239 4.470 -0.003 0.000 0.227 90 S C 1.936 176.394 174.600 -0.236 0.000 1.037 90 S CA 1.655 59.817 58.200 -0.064 0.000 1.024 90 S CB -0.707 62.511 63.200 0.030 0.000 0.861 90 S HN 0.469 nan 8.310 nan 0.000 0.456 91 L N 0.168 121.234 121.223 -0.262 0.000 2.240 91 L HA 0.053 4.392 4.340 -0.003 0.000 0.211 91 L C 1.940 178.522 176.870 -0.480 0.000 1.106 91 L CA 1.201 55.786 54.840 -0.425 0.000 0.793 91 L CB -0.478 41.255 42.059 -0.544 0.000 0.927 91 L HN 0.384 nan 8.230 nan 0.000 0.446 92 Y N -0.296 119.610 120.300 -0.658 0.000 2.181 92 Y HA -0.258 4.291 4.550 -0.003 0.000 0.288 92 Y C 2.088 177.623 175.900 -0.608 0.000 1.146 92 Y CA 1.740 59.407 58.100 -0.721 0.000 1.164 92 Y CB -0.248 37.704 38.460 -0.847 0.000 0.982 92 Y HN 0.116 nan 8.280 nan 0.000 0.515 93 L N -0.075 120.776 121.223 -0.621 0.000 2.129 93 L HA -0.176 4.163 4.340 -0.003 0.000 0.212 93 L C 1.534 178.126 176.870 -0.464 0.000 1.087 93 L CA 1.684 56.203 54.840 -0.534 0.000 0.757 93 L CB -0.713 41.110 42.059 -0.394 0.000 0.896 93 L HN 0.394 nan 8.230 nan 0.000 0.434 94 V N -3.630 116.019 119.914 -0.441 0.000 2.915 94 V HA 0.106 4.225 4.120 -0.003 0.000 0.364 94 V C 1.574 177.426 176.094 -0.403 0.000 1.354 94 V CA -0.272 61.808 62.300 -0.367 0.000 1.213 94 V CB 0.006 31.648 31.823 -0.301 0.000 1.268 94 V HN 0.385 nan 8.190 nan 0.000 0.557 95 K N 0.485 120.582 120.400 -0.504 0.000 2.442 95 K HA -0.132 4.187 4.320 -0.003 0.000 0.200 95 K C 1.331 177.714 176.600 -0.361 0.000 1.045 95 K CA 2.194 58.196 56.287 -0.475 0.000 0.937 95 K CB 0.046 32.188 32.500 -0.596 0.000 0.757 95 K HN 0.562 nan 8.250 nan 0.000 0.474 96 E N 0.214 120.223 120.200 -0.318 0.000 2.498 96 E HA 0.050 4.398 4.350 -0.003 0.000 0.203 96 E C 0.602 177.079 176.600 -0.204 0.000 1.013 96 E CA -0.045 56.211 56.400 -0.240 0.000 0.927 96 E CB 0.678 30.251 29.700 -0.212 0.000 1.012 96 E HN 0.299 nan 8.360 nan 0.000 0.482 97 E N 0.073 120.139 120.200 -0.224 0.000 2.479 97 E HA -0.015 4.333 4.350 -0.003 0.000 0.193 97 E C 1.406 177.881 176.600 -0.208 0.000 1.049 97 E CA -0.021 56.263 56.400 -0.193 0.000 0.870 97 E CB 0.400 29.985 29.700 -0.191 0.000 0.944 97 E HN 0.204 nan 8.360 nan 0.000 0.492 98 L N 1.662 122.740 121.223 -0.242 0.000 2.017 98 L HA -0.045 4.294 4.340 -0.003 0.000 0.208 98 L C 0.950 177.698 176.870 -0.202 0.000 1.073 98 L CA 1.109 55.794 54.840 -0.258 0.000 0.745 98 L CB -0.680 41.198 42.059 -0.302 0.000 0.894 98 L HN -0.048 nan 8.230 nan 0.000 0.432 99 A N 0.280 123.003 122.820 -0.162 0.000 2.598 99 A HA -0.038 4.281 4.320 -0.003 0.000 0.239 99 A C 0.623 178.098 177.584 -0.182 0.000 1.032 99 A CA 0.625 52.583 52.037 -0.132 0.000 0.760 99 A CB -0.978 17.969 19.000 -0.089 0.000 0.946 99 A HN 0.723 nan 8.150 nan 0.000 0.512 100 N N -0.263 118.283 118.700 -0.256 0.000 2.707 100 N HA -0.189 4.550 4.740 -0.003 0.000 0.253 100 N C -0.243 174.994 175.510 -0.454 0.000 0.998 100 N CA 1.043 53.896 53.050 -0.330 0.000 0.751 100 N CB -1.224 37.289 38.487 0.042 0.000 0.920 100 N HN 1.166 nan 8.380 nan 0.000 0.539 101 S N -1.455 113.806 115.700 -0.732 0.000 2.569 101 S HA 0.606 5.075 4.470 -0.003 0.000 0.280 101 S C -0.889 173.446 174.600 -0.443 0.000 1.111 101 S CA -0.980 56.977 58.200 -0.404 0.000 0.887 101 S CB 1.416 64.493 63.200 -0.205 0.000 1.095 101 S HN 0.187 nan 8.310 nan 0.000 0.476 102 Y N 0.979 121.219 120.300 -0.099 0.000 2.304 102 Y HA 0.516 5.065 4.550 -0.003 0.000 0.328 102 Y C 0.130 176.039 175.900 0.015 0.000 1.123 102 Y CA -0.343 57.777 58.100 0.033 0.000 1.218 102 Y CB 1.339 39.849 38.460 0.085 0.000 1.207 102 Y HN 0.552 nan 8.280 nan 0.000 0.495 103 V N 6.064 126.141 119.914 0.271 0.000 2.398 103 V HA 0.446 4.565 4.120 -0.003 0.000 0.286 103 V C -0.231 176.018 176.094 0.259 0.000 1.026 103 V CA -0.832 61.553 62.300 0.141 0.000 0.868 103 V CB 1.248 33.090 31.823 0.032 0.000 0.982 103 V HN 0.556 nan 8.190 nan 0.000 0.443 104 I N 3.164 123.830 120.570 0.160 0.000 2.533 104 I HA 0.404 4.573 4.170 -0.003 0.000 0.290 104 I C -0.998 175.209 176.117 0.150 0.000 1.056 104 I CA -0.685 60.725 61.300 0.184 0.000 1.057 104 I CB 2.407 40.497 38.000 0.151 0.000 1.240 104 I HN 0.467 nan 8.210 nan 0.000 0.423 105 D N 5.393 125.895 120.400 0.171 0.000 2.352 105 D HA 0.217 4.855 4.640 -0.003 0.000 0.245 105 D C 1.041 177.411 176.300 0.117 0.000 1.224 105 D CA 0.010 54.097 54.000 0.144 0.000 0.879 105 D CB 1.824 42.700 40.800 0.126 0.000 1.057 105 D HN 0.653 nan 8.370 nan 0.000 0.491 106 A N 3.464 126.348 122.820 0.107 0.000 2.084 106 A HA -0.195 4.123 4.320 -0.003 0.000 0.221 106 A C 1.317 178.976 177.584 0.124 0.000 1.161 106 A CA 1.123 53.225 52.037 0.108 0.000 0.653 106 A CB -0.257 18.814 19.000 0.119 0.000 0.802 106 A HN 0.601 nan 8.150 nan 0.000 0.457 107 D N -0.064 120.412 120.400 0.127 0.000 2.652 107 D HA 0.012 4.651 4.640 -0.003 0.000 0.247 107 D C -0.588 175.791 176.300 0.132 0.000 1.232 107 D CA -0.094 53.986 54.000 0.134 0.000 0.863 107 D CB -0.539 40.337 40.800 0.126 0.000 1.023 107 D HN 0.179 nan 8.370 nan 0.000 0.474 108 N N 0.347 119.120 118.700 0.122 0.000 2.238 108 N HA 0.174 4.913 4.740 -0.003 0.000 0.302 108 N C -1.680 173.885 175.510 0.093 0.000 1.072 108 N CA -0.642 52.478 53.050 0.117 0.000 0.792 108 N CB 1.811 40.349 38.487 0.085 0.000 1.425 108 N HN 0.197 nan 8.380 nan 0.000 0.478 109 Y N 2.023 122.303 120.300 -0.033 0.000 2.335 109 Y HA 0.452 5.001 4.550 -0.003 0.000 0.339 109 Y C -0.666 175.081 175.900 -0.255 0.000 0.987 109 Y CA -0.658 57.304 58.100 -0.230 0.000 1.140 109 Y CB 0.674 38.919 38.460 -0.359 0.000 1.173 109 Y HN 0.343 nan 8.280 nan 0.000 0.486 110 L N 7.825 128.524 121.223 -0.873 0.000 2.265 110 L HA 0.232 4.570 4.340 -0.003 0.000 0.289 110 L C 0.144 176.647 176.870 -0.611 0.000 1.033 110 L CA -0.359 54.204 54.840 -0.462 0.000 0.814 110 L CB 0.812 42.766 42.059 -0.174 0.000 1.203 110 L HN 0.782 nan 8.230 nan 0.000 0.423 111 F N 1.987 121.867 119.950 -0.116 0.000 2.259 111 F HA -0.041 4.485 4.527 -0.002 0.000 0.298 111 F C 1.049 176.914 175.800 0.108 0.000 1.088 111 F CA 0.726 58.750 58.000 0.040 0.000 1.358 111 F CB 0.140 39.220 39.000 0.133 0.000 1.040 111 F HN 0.415 nan 8.300 nan 0.000 0.505 112 K N -1.067 119.504 120.400 0.285 0.000 2.508 112 K HA 0.333 4.651 4.320 -0.003 0.000 0.260 112 K C -1.118 175.457 176.600 -0.041 0.000 0.949 112 K CA -1.035 55.304 56.287 0.087 0.000 0.834 112 K CB 1.111 33.640 32.500 0.048 0.000 1.365 112 K HN -0.314 nan 8.250 nan 0.000 0.437 113 N N 3.265 121.682 118.700 -0.471 0.000 2.448 113 N HA 0.025 4.764 4.740 -0.003 0.000 0.250 113 N C 0.252 175.635 175.510 -0.211 0.000 1.136 113 N CA -0.544 52.241 53.050 -0.442 0.000 0.953 113 N CB 0.619 38.613 38.487 -0.822 0.000 1.251 113 N HN 0.833 nan 8.380 nan 0.000 0.502 114 M N 2.173 121.618 119.600 -0.257 0.000 2.505 114 M HA 0.277 4.756 4.480 -0.003 0.000 0.230 114 M C -1.114 175.115 176.300 -0.119 0.000 1.153 114 M CA -0.109 55.113 55.300 -0.130 0.000 0.997 114 M CB -1.137 31.458 32.600 -0.009 0.000 1.606 114 M HN 0.015 nan 8.290 nan 0.000 0.481 115 F N 2.794 122.707 119.950 -0.061 0.000 2.389 115 F HA 0.562 5.088 4.527 -0.002 0.000 0.337 115 F C 0.454 176.244 175.800 -0.018 0.000 1.112 115 F CA -0.049 57.848 58.000 -0.172 0.000 1.192 115 F CB 0.698 39.487 39.000 -0.352 0.000 1.185 115 F HN 0.198 nan 8.300 nan 0.000 0.552 116 R N 1.108 121.795 120.500 0.311 0.000 2.515 116 R HA 0.257 4.596 4.340 -0.003 0.000 0.278 116 R C -0.389 176.043 176.300 0.220 0.000 1.107 116 R CA -0.902 55.320 56.100 0.203 0.000 0.945 116 R CB 0.860 31.244 30.300 0.139 0.000 1.219 116 R HN 0.557 nan 8.270 nan 0.000 0.434 117 N N 0.811 119.594 118.700 0.139 0.000 2.461 117 N HA -0.116 4.622 4.740 -0.003 0.000 0.188 117 N C 0.235 175.762 175.510 0.028 0.000 1.134 117 N CA 0.609 53.736 53.050 0.127 0.000 0.878 117 N CB 0.021 38.568 38.487 0.101 0.000 0.972 117 N HN 0.727 nan 8.380 nan 0.000 0.456 118 D N -0.775 119.616 120.400 -0.014 0.000 2.350 118 D HA 0.009 4.647 4.640 -0.003 0.000 0.213 118 D C 0.474 176.683 176.300 -0.152 0.000 1.031 118 D CA -0.465 53.500 54.000 -0.058 0.000 0.861 118 D CB 0.112 40.888 40.800 -0.039 0.000 0.926 118 D HN -0.022 nan 8.370 nan 0.000 0.520 119 L N 1.656 122.712 121.223 -0.279 0.000 2.667 119 L HA -0.038 4.300 4.340 -0.003 0.000 0.296 119 L C 1.482 178.082 176.870 -0.450 0.000 1.252 119 L CA 1.561 56.082 54.840 -0.531 0.000 0.891 119 L CB 0.590 41.904 42.059 -1.242 0.000 1.141 119 L HN 0.408 nan 8.230 nan 0.000 0.501 120 T N 1.371 115.743 114.554 -0.305 0.000 3.004 120 T HA 0.240 4.588 4.350 -0.003 0.000 0.266 120 T C 0.488 175.148 174.700 -0.065 0.000 0.986 120 T CA -0.402 61.611 62.100 -0.146 0.000 0.902 120 T CB 0.396 69.195 68.868 -0.115 0.000 1.118 120 T HN 0.721 nan 8.240 nan 0.000 0.522 121 R N -0.114 120.337 120.500 -0.083 0.000 2.734 121 R HA 0.669 5.007 4.340 -0.003 0.000 0.271 121 R C -1.310 175.062 176.300 0.120 0.000 1.021 121 R CA -0.907 55.227 56.100 0.056 0.000 0.893 121 R CB 0.661 30.965 30.300 0.007 0.000 1.244 121 R HN -0.064 nan 8.270 nan 0.000 0.464 122 S N 1.189 116.970 115.700 0.135 0.000 2.555 122 S HA 0.120 4.588 4.470 -0.003 0.000 0.293 122 S C -0.431 174.065 174.600 -0.173 0.000 1.248 122 S CA 0.154 58.289 58.200 -0.108 0.000 1.096 122 S CB 0.242 63.376 63.200 -0.110 0.000 0.881 122 S HN 0.459 nan 8.310 nan 0.000 0.498 123 T N 3.369 117.746 114.554 -0.294 0.000 2.893 123 T HA 0.464 4.812 4.350 -0.003 0.000 0.291 123 T C -1.265 173.327 174.700 -0.181 0.000 1.028 123 T CA -0.406 61.597 62.100 -0.162 0.000 0.995 123 T CB 0.792 69.653 68.868 -0.012 0.000 1.051 123 T HN 0.409 nan 8.240 nan 0.000 0.470 124 Y N 1.175 121.467 120.300 -0.013 0.000 2.328 124 Y HA 0.457 5.005 4.550 -0.003 0.000 0.333 124 Y C -0.576 175.412 175.900 0.147 0.000 0.958 124 Y CA -1.832 56.338 58.100 0.117 0.000 1.167 124 Y CB 0.785 39.270 38.460 0.042 0.000 1.151 124 Y HN 0.616 nan 8.280 nan 0.000 0.470 125 F N 2.452 122.515 119.950 0.189 0.000 2.515 125 F HA 0.178 4.704 4.527 -0.002 0.000 0.353 125 F C 0.906 176.755 175.800 0.082 0.000 1.213 125 F CA -0.351 57.702 58.000 0.090 0.000 1.194 125 F CB 0.520 39.555 39.000 0.058 0.000 1.488 125 F HN 0.298 nan 8.300 nan 0.000 0.619 126 S N 3.259 119.046 115.700 0.145 0.000 2.489 126 S HA 0.471 4.940 4.470 -0.003 0.000 0.277 126 S C -0.255 174.426 174.600 0.134 0.000 1.230 126 S CA -0.809 57.464 58.200 0.121 0.000 1.053 126 S CB 0.621 63.883 63.200 0.103 0.000 0.955 126 S HN 0.436 nan 8.310 nan 0.000 0.488 127 V N 4.855 124.850 119.914 0.135 0.000 2.732 127 V HA 0.635 4.753 4.120 -0.003 0.000 0.310 127 V C -1.012 175.203 176.094 0.201 0.000 1.053 127 V CA -0.951 61.442 62.300 0.154 0.000 0.957 127 V CB 1.340 33.235 31.823 0.119 0.000 1.018 127 V HN 0.854 nan 8.190 nan 0.000 0.452 128 Y N 3.589 123.949 120.300 0.101 0.000 2.367 128 Y HA 0.653 5.202 4.550 -0.002 0.000 0.342 128 Y C 0.430 176.393 175.900 0.106 0.000 0.979 128 Y CA -0.468 57.704 58.100 0.120 0.000 1.161 128 Y CB 1.081 39.606 38.460 0.109 0.000 1.155 128 Y HN 0.815 nan 8.280 nan 0.000 0.503 129 R N 5.065 125.339 120.500 -0.377 0.000 2.204 129 R HA 0.104 4.442 4.340 -0.003 0.000 0.341 129 R C 1.095 177.084 176.300 -0.517 0.000 1.035 129 R CA -0.112 55.824 56.100 -0.274 0.000 0.887 129 R CB 0.542 30.785 30.300 -0.094 0.000 1.114 129 R HN 0.817 nan 8.270 nan 0.000 0.473 130 E N 2.018 122.037 120.200 -0.302 0.000 2.152 130 E HA -0.151 4.198 4.350 -0.003 0.000 0.192 130 E C 0.416 176.970 176.600 -0.077 0.000 0.983 130 E CA 0.972 57.286 56.400 -0.144 0.000 0.818 130 E CB 0.282 30.045 29.700 0.105 0.000 0.758 130 E HN 0.715 nan 8.360 nan 0.000 0.467 131 D N -0.018 120.352 120.400 -0.051 0.000 2.025 131 D HA -0.102 4.537 4.640 -0.003 0.000 0.270 131 D C 0.288 176.578 176.300 -0.017 0.000 1.135 131 D CA 0.021 54.013 54.000 -0.015 0.000 0.978 131 D CB 0.086 40.888 40.800 0.003 0.000 1.178 131 D HN 0.105 nan 8.370 nan 0.000 0.487 132 C N -0.433 118.874 119.300 0.013 0.000 2.982 132 C HA 0.640 5.098 4.460 -0.003 0.000 0.372 132 C C -0.546 174.481 174.990 0.062 0.000 1.061 132 C CA 0.069 59.108 59.018 0.035 0.000 1.309 132 C CB 0.022 27.763 27.740 0.002 0.000 1.766 132 C HN 0.787 nan 8.230 nan 0.000 0.504 133 T N 2.217 116.838 114.554 0.112 0.000 2.888 133 T HA 0.607 4.955 4.350 -0.003 0.000 0.288 133 T C -0.621 174.172 174.700 0.154 0.000 1.063 133 T CA -0.331 61.825 62.100 0.094 0.000 1.010 133 T CB 1.658 70.555 68.868 0.048 0.000 1.214 133 T HN 1.008 nan 8.240 nan 0.000 0.533 134 N N 1.896 120.664 118.700 0.114 0.000 2.406 134 N HA 0.363 5.101 4.740 -0.003 0.000 0.251 134 N C -0.529 175.045 175.510 0.106 0.000 1.069 134 N CA -0.030 53.105 53.050 0.142 0.000 0.947 134 N CB 0.377 38.927 38.487 0.106 0.000 1.111 134 N HN 0.557 nan 8.380 nan 0.000 0.497 135 E N 1.978 122.229 120.200 0.084 0.000 2.446 135 E HA 0.274 4.623 4.350 -0.003 0.000 0.269 135 E C -0.999 175.587 176.600 -0.024 0.000 0.977 135 E CA -0.565 55.780 56.400 -0.092 0.000 0.854 135 E CB 0.508 29.896 29.700 -0.519 0.000 1.545 135 E HN 0.449 nan 8.360 nan 0.000 0.448 136 W N 0.952 121.990 121.300 -0.436 0.000 2.335 136 W HA 0.403 5.062 4.660 -0.003 0.000 0.307 136 W C -0.405 175.845 176.519 -0.448 0.000 1.117 136 W CA -0.362 56.805 57.345 -0.297 0.000 1.228 136 W CB -0.042 29.262 29.460 -0.260 0.000 1.240 136 W HN 0.231 nan 8.180 nan 0.000 0.468 137 F N 3.298 123.294 119.950 0.077 0.000 2.450 137 F HA 0.489 5.015 4.527 -0.002 0.000 0.332 137 F C 0.171 176.002 175.800 0.052 0.000 1.093 137 F CA -0.987 57.044 58.000 0.051 0.000 1.003 137 F CB 0.940 39.954 39.000 0.022 0.000 1.151 137 F HN -0.158 nan 8.300 nan 0.000 0.474 138 L N 3.664 125.055 121.223 0.279 0.000 2.276 138 L HA 0.463 4.801 4.340 -0.003 0.000 0.286 138 L C -0.639 176.436 176.870 0.342 0.000 1.061 138 L CA -0.665 54.333 54.840 0.263 0.000 0.807 138 L CB 1.120 43.329 42.059 0.251 0.000 1.177 138 L HN 0.282 nan 8.230 nan 0.000 0.429 139 V N 4.926 124.996 119.914 0.260 0.000 2.294 139 V HA 0.348 4.466 4.120 -0.003 0.000 0.272 139 V C -0.667 175.572 176.094 0.243 0.000 1.027 139 V CA -0.476 61.925 62.300 0.169 0.000 0.823 139 V CB 0.069 31.945 31.823 0.088 0.000 1.030 139 V HN 0.597 nan 8.190 nan 0.000 0.457 140 Y N 2.359 122.704 120.300 0.075 0.000 2.576 140 Y HA 0.950 5.499 4.550 -0.002 0.000 0.346 140 Y C 0.512 176.430 175.900 0.029 0.000 1.018 140 Y CA -0.771 57.370 58.100 0.067 0.000 1.050 140 Y CB 1.524 40.059 38.460 0.125 0.000 1.280 140 Y HN 0.509 nan 8.280 nan 0.000 0.474 141 G N 0.588 109.488 108.800 0.165 0.000 2.829 141 G HA2 0.199 4.158 3.960 -0.003 0.000 0.173 141 G HA3 0.199 4.158 3.960 -0.003 0.000 0.173 141 G C -0.680 174.183 174.900 -0.062 0.000 1.476 141 G CA -0.271 44.836 45.100 0.012 0.000 1.072 141 G HN 0.750 nan 8.290 nan 0.000 0.577 142 D N -0.164 120.157 120.400 -0.131 0.000 2.348 142 D HA 0.082 4.720 4.640 -0.003 0.000 0.211 142 D C 1.106 177.195 176.300 -0.352 0.000 0.998 142 D CA 0.641 54.471 54.000 -0.284 0.000 0.873 142 D CB 0.333 41.033 40.800 -0.166 0.000 0.925 142 D HN 0.365 nan 8.370 nan 0.000 0.524 143 D N -0.888 119.438 120.400 -0.123 0.000 2.339 143 D HA -0.092 4.547 4.640 -0.003 0.000 0.217 143 D C 0.203 176.647 176.300 0.241 0.000 1.050 143 D CA -0.289 53.737 54.000 0.043 0.000 0.856 143 D CB -0.610 40.267 40.800 0.129 0.000 0.922 143 D HN 0.305 nan 8.370 nan 0.000 0.518 144 Y N -0.919 119.530 120.300 0.248 0.000 4.753 144 Y HA -0.331 4.218 4.550 -0.001 0.000 0.232 144 Y C 0.563 176.571 175.900 0.180 0.000 1.029 144 Y CA 0.575 58.797 58.100 0.203 0.000 1.996 144 Y CB -1.902 36.618 38.460 0.099 0.000 1.602 144 Y HN 0.058 nan 8.280 nan 0.000 0.621 145 K N 1.272 121.854 120.400 0.302 0.000 2.322 145 K HA 0.495 4.813 4.320 -0.003 0.000 0.283 145 K C -0.213 176.380 176.600 -0.010 0.000 1.042 145 K CA -0.341 55.894 56.287 -0.087 0.000 0.958 145 K CB 0.799 33.284 32.500 -0.026 0.000 0.984 145 K HN 0.011 nan 8.250 nan 0.000 0.473 146 V N 5.905 125.758 119.914 -0.102 0.000 2.439 146 V HA -0.015 4.103 4.120 -0.003 0.000 0.271 146 V C 0.850 176.985 176.094 0.069 0.000 1.040 146 V CA -0.103 62.237 62.300 0.067 0.000 1.002 146 V CB 1.118 33.010 31.823 0.115 0.000 1.000 146 V HN 0.881 nan 8.190 nan 0.000 0.477 147 Q N 2.414 122.282 119.800 0.113 0.000 2.259 147 Q HA 0.198 4.537 4.340 -0.003 0.000 0.201 147 Q C 0.197 176.244 176.000 0.078 0.000 0.938 147 Q CA 0.741 56.592 55.803 0.080 0.000 0.872 147 Q CB 0.464 29.246 28.738 0.074 0.000 0.971 147 Q HN 0.868 nan 8.270 nan 0.000 0.494 148 D N -1.770 118.689 120.400 0.099 0.000 2.653 148 D HA 0.486 5.124 4.640 -0.003 0.000 0.258 148 D C -1.561 174.795 176.300 0.094 0.000 1.252 148 D CA -0.483 53.564 54.000 0.078 0.000 0.777 148 D CB 1.815 42.643 40.800 0.046 0.000 1.339 148 D HN -0.165 nan 8.370 nan 0.000 0.422 149 I N 1.878 122.482 120.570 0.058 0.000 2.533 149 I HA 0.519 4.688 4.170 -0.003 0.000 0.290 149 I C -0.839 175.254 176.117 -0.041 0.000 1.056 149 I CA -0.721 60.605 61.300 0.043 0.000 1.057 149 I CB 1.778 39.818 38.000 0.066 0.000 1.240 149 I HN 0.303 nan 8.210 nan 0.000 0.423 150 I N 3.856 124.411 120.570 -0.025 0.000 2.607 150 I HA 0.571 4.739 4.170 -0.003 0.000 0.290 150 I C -0.994 175.065 176.117 -0.096 0.000 1.129 150 I CA -0.985 60.262 61.300 -0.088 0.000 1.042 150 I CB 1.841 39.832 38.000 -0.016 0.000 1.242 150 I HN 0.114 nan 8.210 nan 0.000 0.421 151 V N 4.898 124.634 119.914 -0.297 0.000 2.614 151 V HA 0.482 4.600 4.120 -0.003 0.000 0.291 151 V C -0.042 176.041 176.094 -0.018 0.000 1.049 151 V CA 0.498 62.630 62.300 -0.281 0.000 1.038 151 V CB 0.932 32.487 31.823 -0.447 0.000 0.980 151 V HN 0.887 nan 8.190 nan 0.000 0.481 152 D N 1.664 122.155 120.400 0.152 0.000 2.755 152 D HA 0.177 4.816 4.640 -0.003 0.000 0.277 152 D C -1.366 175.088 176.300 0.257 0.000 1.261 152 D CA -0.416 53.676 54.000 0.153 0.000 0.759 152 D CB 2.280 43.129 40.800 0.081 0.000 1.279 152 D HN 0.457 nan 8.370 nan 0.000 0.420 153 S N 0.588 116.365 115.700 0.128 0.000 2.498 153 S HA 0.700 5.168 4.470 -0.003 0.000 0.324 153 S C -0.384 174.236 174.600 0.033 0.000 1.071 153 S CA -0.220 58.057 58.200 0.128 0.000 1.113 153 S CB -0.099 63.141 63.200 0.067 0.000 0.976 153 S HN 0.508 nan 8.310 nan 0.000 0.462 154 K N 2.236 122.660 120.400 0.040 0.000 2.614 154 K HA 0.632 4.951 4.320 -0.003 0.000 0.292 154 K C -1.571 174.952 176.600 -0.128 0.000 0.786 154 K CA -0.966 55.231 56.287 -0.149 0.000 0.624 154 K CB 0.119 32.405 32.500 -0.356 0.000 1.281 154 K HN 0.497 nan 8.250 nan 0.000 0.356 155 A N -0.160 122.485 122.820 -0.292 0.000 2.380 155 A HA 0.927 5.246 4.320 -0.003 0.000 0.315 155 A C 0.076 177.480 177.584 -0.300 0.000 1.101 155 A CA -0.059 51.844 52.037 -0.224 0.000 0.771 155 A CB 1.386 20.279 19.000 -0.179 0.000 1.287 155 A HN 1.497 nan 8.150 nan 0.000 0.436 156 G N 0.561 109.188 108.800 -0.289 0.000 2.302 156 G HA2 0.252 4.211 3.960 -0.003 0.000 0.264 156 G HA3 0.252 4.211 3.960 -0.003 0.000 0.264 156 G C -1.445 173.613 174.900 0.264 0.000 1.335 156 G CA -1.083 44.036 45.100 0.032 0.000 0.982 156 G HN 0.719 nan 8.290 nan 0.000 0.473 157 R N 0.668 121.460 120.500 0.488 0.000 2.221 157 R HA 0.535 4.873 4.340 -0.003 0.000 0.327 157 R C 0.452 176.916 176.300 0.273 0.000 1.033 157 R CA -0.280 56.066 56.100 0.409 0.000 0.887 157 R CB 0.562 31.172 30.300 0.517 0.000 1.057 157 R HN 0.719 nan 8.270 nan 0.000 0.455 158 I N -0.852 119.744 120.570 0.044 0.000 2.982 158 I HA 0.417 4.585 4.170 -0.003 0.000 0.312 158 I C -0.363 175.678 176.117 -0.126 0.000 1.041 158 I CA -1.419 59.770 61.300 -0.186 0.000 1.053 158 I CB 1.040 38.811 38.000 -0.382 0.000 1.248 158 I HN 0.167 nan 8.210 nan 0.000 0.471 159 L N 2.641 123.745 121.223 -0.199 0.000 2.456 159 L HA 0.173 4.512 4.340 -0.003 0.000 0.277 159 L C 0.889 177.690 176.870 -0.114 0.000 1.124 159 L CA 0.850 55.562 54.840 -0.214 0.000 0.880 159 L CB 0.846 42.740 42.059 -0.275 0.000 1.192 159 L HN 0.678 nan 8.230 nan 0.000 0.463 160 S N 1.992 117.697 115.700 0.009 0.000 2.556 160 S HA 0.303 4.772 4.470 -0.003 0.000 0.216 160 S C 1.294 175.932 174.600 0.062 0.000 0.970 160 S CA 0.332 58.547 58.200 0.026 0.000 0.912 160 S CB 0.416 63.660 63.200 0.073 0.000 0.790 160 S HN 0.964 nan 8.310 nan 0.000 0.504 161 G N 0.703 109.568 108.800 0.109 0.000 2.138 161 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.193 161 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.193 161 G C -0.232 174.790 174.900 0.204 0.000 0.998 161 G CA -0.168 45.017 45.100 0.141 0.000 0.668 161 G HN 0.433 nan 8.290 nan 0.000 0.516 162 V N 1.045 121.110 119.914 0.251 0.000 2.697 162 V HA 0.775 4.893 4.120 -0.003 0.000 0.300 162 V C 0.015 176.290 176.094 0.302 0.000 1.115 162 V CA 0.052 62.483 62.300 0.220 0.000 0.912 162 V CB 1.915 33.735 31.823 -0.006 0.000 1.024 162 V HN 1.233 nan 8.190 nan 0.000 0.431 163 S N 4.208 120.117 115.700 0.348 0.000 2.671 163 S HA 0.897 5.366 4.470 -0.003 0.000 0.277 163 S C -1.264 173.349 174.600 0.022 0.000 1.165 163 S CA -0.807 57.525 58.200 0.219 0.000 0.822 163 S CB 2.692 66.041 63.200 0.249 0.000 1.150 163 S HN 0.786 nan 8.310 nan 0.000 0.479 164 F N 0.336 119.912 119.950 -0.623 0.000 2.581 164 F HA 0.715 5.241 4.527 -0.003 0.000 0.311 164 F C -2.437 172.751 175.800 -1.020 0.000 1.113 164 F CA -0.752 56.806 58.000 -0.737 0.000 0.935 164 F CB 1.348 39.902 39.000 -0.743 0.000 1.232 164 F HN 0.734 nan 8.300 nan 0.000 0.445 165 W N 5.584 126.420 121.300 -0.773 0.000 2.475 165 W HA 0.345 5.003 4.660 -0.002 0.000 0.320 165 W C -0.885 175.347 176.519 -0.479 0.000 1.022 165 W CA -0.667 56.438 57.345 -0.400 0.000 1.240 165 W CB 1.225 30.526 29.460 -0.266 0.000 1.328 165 W HN 0.544 nan 8.180 nan 0.000 0.439 166 D N 0.877 121.304 120.400 0.044 0.000 2.358 166 D HA 0.391 5.029 4.640 -0.003 0.000 0.244 166 D C 1.346 177.682 176.300 0.060 0.000 1.163 166 D CA -0.164 53.909 54.000 0.121 0.000 0.945 166 D CB 0.766 41.697 40.800 0.218 0.000 1.152 166 D HN 0.345 nan 8.370 nan 0.000 0.451 167 A N 1.070 123.916 122.820 0.044 0.000 1.873 167 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 167 A C -0.207 177.390 177.584 0.021 0.000 1.193 167 A CA 1.820 53.865 52.037 0.014 0.000 0.629 167 A CB -1.920 17.088 19.000 0.013 0.000 0.826 167 A HN 0.745 nan 8.150 nan 0.000 0.447 168 P HA -0.085 nan 4.420 nan 0.000 0.217 168 P C 1.395 178.726 177.300 0.051 0.000 1.151 168 P CA 1.748 64.872 63.100 0.040 0.000 0.828 168 P CB -0.336 31.396 31.700 0.054 0.000 0.788 169 T N 0.020 114.634 114.554 0.099 0.000 2.770 169 T HA 0.022 4.370 4.350 -0.003 0.000 0.263 169 T C 2.045 176.807 174.700 0.104 0.000 1.039 169 T CA 1.472 63.659 62.100 0.145 0.000 1.142 169 T CB -0.831 68.190 68.868 0.256 0.000 0.868 169 T HN 0.037 nan 8.240 nan 0.000 0.435 170 A N 1.493 124.368 122.820 0.092 0.000 1.948 170 A HA -0.215 4.104 4.320 -0.003 0.000 0.220 170 A C 2.149 179.685 177.584 -0.079 0.000 1.177 170 A CA 2.222 54.257 52.037 -0.004 0.000 0.636 170 A CB -0.665 18.315 19.000 -0.034 0.000 0.815 170 A HN 0.679 nan 8.150 nan 0.000 0.449 171 E N -0.234 119.926 120.200 -0.066 0.000 2.077 171 E HA -0.219 4.130 4.350 -0.003 0.000 0.193 171 E C 2.005 178.507 176.600 -0.165 0.000 0.989 171 E CA 1.445 57.785 56.400 -0.101 0.000 0.800 171 E CB -0.144 29.516 29.700 -0.067 0.000 0.746 171 E HN 0.616 nan 8.360 nan 0.000 0.452 172 K N 0.126 120.427 120.400 -0.164 0.000 2.097 172 K HA -0.092 4.227 4.320 -0.003 0.000 0.205 172 K C 2.196 178.422 176.600 -0.623 0.000 1.050 172 K CA 1.235 57.325 56.287 -0.329 0.000 0.938 172 K CB -0.054 32.355 32.500 -0.152 0.000 0.718 172 K HN 0.238 nan 8.250 nan 0.000 0.442 173 I N 0.415 120.810 120.570 -0.293 0.000 2.163 173 I HA -0.271 3.897 4.170 -0.003 0.000 0.240 173 I C 2.116 178.129 176.117 -0.174 0.000 1.081 173 I CA 0.982 62.184 61.300 -0.164 0.000 1.353 173 I CB -0.246 37.706 38.000 -0.081 0.000 1.054 173 I HN -0.083 nan 8.210 nan 0.000 0.407 174 V N 0.713 120.517 119.914 -0.184 0.000 2.453 174 V HA -0.317 3.801 4.120 -0.003 0.000 0.252 174 V C 2.625 178.648 176.094 -0.119 0.000 1.068 174 V CA 2.257 64.466 62.300 -0.151 0.000 1.070 174 V CB -0.848 30.872 31.823 -0.171 0.000 0.664 174 V HN 0.615 nan 8.190 nan 0.000 0.461 175 S N -0.589 114.974 115.700 -0.229 0.000 2.453 175 S HA -0.080 4.388 4.470 -0.003 0.000 0.231 175 S C 1.799 176.374 174.600 -0.041 0.000 1.005 175 S CA 1.158 59.246 58.200 -0.186 0.000 0.949 175 S CB -0.521 62.502 63.200 -0.294 0.000 0.774 175 S HN 0.624 nan 8.310 nan 0.000 0.510 176 F N 0.562 120.562 119.950 0.084 0.000 2.387 176 F HA 0.310 4.835 4.527 -0.003 0.000 0.294 176 F C 2.136 178.049 175.800 0.189 0.000 1.093 176 F CA 0.001 58.075 58.000 0.122 0.000 1.420 176 F CB -0.128 38.944 39.000 0.121 0.000 1.086 176 F HN 0.184 nan 8.300 nan 0.000 0.531 177 I N 0.378 121.149 120.570 0.335 0.000 2.179 177 I HA -0.298 3.870 4.170 -0.003 0.000 0.242 177 I C 1.885 178.232 176.117 0.384 0.000 1.088 177 I CA 1.302 62.812 61.300 0.350 0.000 1.357 177 I CB -0.337 37.714 38.000 0.085 0.000 1.051 177 I HN 0.059 nan 8.210 nan 0.000 0.409 178 D N 1.108 121.662 120.400 0.257 0.000 2.087 178 D HA -0.176 4.463 4.640 -0.003 0.000 0.192 178 D C 2.173 178.644 176.300 0.284 0.000 0.993 178 D CA 1.302 55.461 54.000 0.265 0.000 0.828 178 D CB -0.277 40.614 40.800 0.152 0.000 0.968 178 D HN 0.264 nan 8.370 nan 0.000 0.448 179 K N 0.775 121.319 120.400 0.240 0.000 2.044 179 K HA -0.136 4.183 4.320 -0.003 0.000 0.210 179 K C 2.197 178.923 176.600 0.209 0.000 1.049 179 K CA 1.334 57.745 56.287 0.207 0.000 0.927 179 K CB -0.274 32.352 32.500 0.211 0.000 0.713 179 K HN 0.065 nan 8.250 nan 0.000 0.443 180 A N 1.218 124.196 122.820 0.263 0.000 1.883 180 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 180 A C 2.159 179.879 177.584 0.226 0.000 1.186 180 A CA 1.630 53.796 52.037 0.215 0.000 0.624 180 A CB -0.883 18.285 19.000 0.279 0.000 0.822 180 A HN 0.438 nan 8.150 nan 0.000 0.444 181 Y N 0.841 121.220 120.300 0.132 0.000 2.114 181 Y HA -0.183 4.366 4.550 -0.003 0.000 0.284 181 Y C 2.564 178.522 175.900 0.096 0.000 1.143 181 Y CA 2.421 60.473 58.100 -0.080 0.000 1.135 181 Y CB -0.461 37.810 38.460 -0.316 0.000 0.980 181 Y HN 0.226 nan 8.280 nan 0.000 0.499 182 V N -0.468 119.543 119.914 0.162 0.000 2.720 182 V HA -0.182 3.937 4.120 -0.003 0.000 0.256 182 V C 2.277 178.378 176.094 0.011 0.000 1.082 182 V CA 2.160 64.493 62.300 0.056 0.000 1.101 182 V CB -1.391 30.515 31.823 0.138 0.000 0.693 182 V HN 0.591 nan 8.190 nan 0.000 0.479 183 S N 1.063 116.793 115.700 0.048 0.000 2.399 183 S HA 0.088 4.556 4.470 -0.003 0.000 0.231 183 S C 1.996 176.569 174.600 -0.046 0.000 1.022 183 S CA 1.796 60.004 58.200 0.013 0.000 0.983 183 S CB -0.787 62.429 63.200 0.027 0.000 0.803 183 S HN 2.137 nan 8.310 nan 0.000 0.480 184 G N 0.015 108.780 108.800 -0.057 0.000 2.157 184 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.248 184 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.248 184 G C -0.163 174.538 174.900 -0.330 0.000 0.979 184 G CA 0.284 45.274 45.100 -0.184 0.000 0.650 184 G HN 0.626 nan 8.290 nan 0.000 0.529 185 E N -0.482 119.576 120.200 -0.236 0.000 2.593 185 E HA 0.608 4.956 4.350 -0.003 0.000 0.232 185 E C 0.292 176.712 176.600 -0.300 0.000 1.026 185 E CA -0.718 55.498 56.400 -0.306 0.000 0.772 185 E CB 0.149 29.748 29.700 -0.168 0.000 1.310 185 E HN 0.648 nan 8.360 nan 0.000 0.413 186 F N -0.725 118.986 119.950 -0.399 0.000 3.106 186 F HA 0.170 4.695 4.527 -0.003 0.000 0.390 186 F C 0.744 176.288 175.800 -0.428 0.000 1.093 186 F CA -0.364 57.266 58.000 -0.615 0.000 0.996 186 F CB -0.323 37.979 39.000 -1.163 0.000 1.408 186 F HN 0.085 nan 8.300 nan 0.000 0.528 187 V N 2.496 121.924 119.914 -0.809 0.000 2.223 187 V HA -0.427 3.692 4.120 -0.003 0.000 0.253 187 V C 1.793 177.878 176.094 -0.014 0.000 1.061 187 V CA 2.905 65.015 62.300 -0.317 0.000 1.035 187 V CB -1.046 30.661 31.823 -0.194 0.000 0.653 187 V HN 0.534 nan 8.190 nan 0.000 0.454 188 D N -0.087 120.260 120.400 -0.087 0.000 2.363 188 D HA 0.093 4.732 4.640 -0.003 0.000 0.226 188 D C 0.535 176.778 176.300 -0.096 0.000 1.020 188 D CA 0.161 54.117 54.000 -0.074 0.000 0.892 188 D CB -0.511 40.244 40.800 -0.074 0.000 0.900 188 D HN 0.402 nan 8.370 nan 0.000 0.531 189 L N 0.981 122.179 121.223 -0.041 0.000 2.410 189 L HA 0.153 4.492 4.340 -0.003 0.000 0.273 189 L C -0.069 176.897 176.870 0.160 0.000 1.152 189 L CA -0.537 54.331 54.840 0.047 0.000 0.855 189 L CB 0.211 42.258 42.059 -0.020 0.000 1.129 189 L HN 0.009 nan 8.230 nan 0.000 0.463 190 Y N 2.450 122.900 120.300 0.250 0.000 2.336 190 Y HA -0.069 4.480 4.550 -0.002 0.000 0.331 190 Y C 1.188 177.257 175.900 0.281 0.000 1.211 190 Y CA -0.225 57.991 58.100 0.193 0.000 1.346 190 Y CB 0.697 39.119 38.460 -0.063 0.000 1.271 190 Y HN 0.670 nan 8.280 nan 0.000 0.538 191 W N 2.208 123.734 121.300 0.376 0.000 2.325 191 W HA -0.223 4.435 4.660 -0.002 0.000 0.299 191 W C 0.183 176.837 176.519 0.225 0.000 1.215 191 W CA 1.633 59.125 57.345 0.244 0.000 1.244 191 W CB -0.744 28.718 29.460 0.004 0.000 1.140 191 W HN 0.623 nan 8.180 nan 0.000 0.523 192 D N 1.086 120.977 120.400 -0.848 0.000 2.311 192 D HA -0.217 4.422 4.640 -0.003 0.000 0.212 192 D C 1.437 177.707 176.300 -0.049 0.000 0.972 192 D CA 1.701 55.192 54.000 -0.848 0.000 0.887 192 D CB -0.485 39.800 40.800 -0.857 0.000 0.915 192 D HN 0.260 nan 8.370 nan 0.000 0.497 193 N N -0.454 118.378 118.700 0.220 0.000 2.381 193 N HA -0.075 4.664 4.740 -0.003 0.000 0.182 193 N C 1.383 177.018 175.510 0.207 0.000 1.025 193 N CA 0.572 53.824 53.050 0.336 0.000 0.888 193 N CB 0.074 38.764 38.487 0.337 0.000 0.965 193 N HN 0.063 nan 8.380 nan 0.000 0.438 194 M N -0.094 119.634 119.600 0.214 0.000 2.117 194 M HA -0.077 4.402 4.480 -0.003 0.000 0.262 194 M C 1.787 178.185 176.300 0.164 0.000 1.065 194 M CA 1.090 56.528 55.300 0.231 0.000 1.114 194 M CB -0.797 31.999 32.600 0.327 0.000 1.361 194 M HN 0.009 nan 8.290 nan 0.000 0.408 195 V N -0.082 119.898 119.914 0.110 0.000 2.273 195 V HA -0.233 3.886 4.120 -0.003 0.000 0.242 195 V C 2.383 178.579 176.094 0.171 0.000 1.035 195 V CA 1.896 64.296 62.300 0.166 0.000 1.013 195 V CB -0.897 31.046 31.823 0.201 0.000 0.652 195 V HN 0.422 nan 8.190 nan 0.000 0.452 196 K N 0.650 121.163 120.400 0.187 0.000 2.059 196 K HA -0.265 4.054 4.320 -0.003 0.000 0.212 196 K C 1.417 178.032 176.600 0.025 0.000 1.050 196 K CA 2.358 58.716 56.287 0.118 0.000 0.927 196 K CB -0.325 32.226 32.500 0.084 0.000 0.714 196 K HN 0.471 nan 8.250 nan 0.000 0.447 197 D N -0.141 120.264 120.400 0.008 0.000 2.349 197 D HA -0.011 4.627 4.640 -0.003 0.000 0.224 197 D C 0.194 176.420 176.300 -0.122 0.000 1.029 197 D CA 0.390 54.357 54.000 -0.056 0.000 0.879 197 D CB 0.254 41.023 40.800 -0.051 0.000 0.906 197 D HN 0.285 nan 8.370 nan 0.000 0.528 198 N N 0.134 118.773 118.700 -0.103 0.000 2.142 198 N HA 0.016 4.754 4.740 -0.003 0.000 0.233 198 N C 1.235 176.758 175.510 0.023 0.000 1.335 198 N CA -0.209 52.728 53.050 -0.188 0.000 0.837 198 N CB 0.999 39.136 38.487 -0.583 0.000 1.238 198 N HN -0.008 nan 8.380 nan 0.000 0.501 199 I N 1.748 122.359 120.570 0.068 0.000 2.399 199 I HA -0.220 3.948 4.170 -0.003 0.000 0.254 199 I C 1.886 178.063 176.117 0.101 0.000 1.146 199 I CA 1.607 62.980 61.300 0.122 0.000 1.412 199 I CB 0.104 38.172 38.000 0.115 0.000 1.076 199 I HN -0.154 nan 8.210 nan 0.000 0.432 200 K N 0.660 121.098 120.400 0.064 0.000 2.147 200 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 200 K C 1.889 178.543 176.600 0.089 0.000 1.049 200 K CA 1.381 57.704 56.287 0.060 0.000 0.936 200 K CB -0.210 32.310 32.500 0.034 0.000 0.722 200 K HN 0.476 nan 8.250 nan 0.000 0.446 201 E N -0.606 119.670 120.200 0.127 0.000 2.479 201 E HA 0.115 4.464 4.350 -0.003 0.000 0.193 201 E C -0.365 176.355 176.600 0.200 0.000 1.049 201 E CA -0.041 56.468 56.400 0.182 0.000 0.870 201 E CB 0.291 30.167 29.700 0.293 0.000 0.944 201 E HN 0.116 nan 8.360 nan 0.000 0.492 202 L N 0.720 122.058 121.223 0.192 0.000 2.333 202 L HA 0.411 4.750 4.340 -0.003 0.000 0.269 202 L C -0.599 176.345 176.870 0.123 0.000 1.010 202 L CA -1.090 53.866 54.840 0.194 0.000 0.818 202 L CB 1.599 43.822 42.059 0.273 0.000 1.306 202 L HN -0.183 nan 8.230 nan 0.000 0.430 203 D N 2.068 122.531 120.400 0.105 0.000 2.441 203 D HA 0.479 5.117 4.640 -0.003 0.000 0.231 203 D C -0.736 175.518 176.300 -0.076 0.000 1.073 203 D CA -0.034 53.961 54.000 -0.009 0.000 0.850 203 D CB 2.102 42.956 40.800 0.088 0.000 1.062 203 D HN 0.029 nan 8.370 nan 0.000 0.524 204 V N 2.178 121.943 119.914 -0.248 0.000 2.823 204 V HA 0.510 4.628 4.120 -0.003 0.000 0.312 204 V C -0.821 174.955 176.094 -0.529 0.000 1.072 204 V CA -0.866 61.303 62.300 -0.219 0.000 0.937 204 V CB 1.590 33.421 31.823 0.013 0.000 1.013 204 V HN 0.332 nan 8.190 nan 0.000 0.430 205 Y N 0.741 121.026 120.300 -0.025 0.000 2.562 205 Y HA 0.735 5.283 4.550 -0.003 0.000 0.343 205 Y C 0.060 175.898 175.900 -0.103 0.000 1.025 205 Y CA -0.967 57.110 58.100 -0.038 0.000 1.082 205 Y CB 2.105 40.530 38.460 -0.059 0.000 1.264 205 Y HN 0.382 nan 8.280 nan 0.000 0.478 206 V N 1.089 120.964 119.914 -0.064 0.000 2.834 206 V HA 0.472 4.591 4.120 -0.003 0.000 0.313 206 V C -0.690 175.180 176.094 -0.373 0.000 1.060 206 V CA -0.822 61.320 62.300 -0.264 0.000 0.989 206 V CB 1.694 33.095 31.823 -0.702 0.000 1.041 206 V HN 0.758 nan 8.190 nan 0.000 0.459 207 E N 1.544 121.498 120.200 -0.409 0.000 2.580 207 E HA 0.277 4.626 4.350 -0.003 0.000 0.248 207 E C -0.632 175.758 176.600 -0.351 0.000 1.018 207 E CA -0.382 55.698 56.400 -0.533 0.000 0.775 207 E CB 0.705 29.858 29.700 -0.911 0.000 1.378 207 E HN 0.733 nan 8.360 nan 0.000 0.401 208 E N 3.086 123.124 120.200 -0.271 0.000 2.417 208 E HA 0.088 4.437 4.350 -0.003 0.000 0.261 208 E C -0.229 176.335 176.600 -0.060 0.000 1.000 208 E CA 0.057 56.411 56.400 -0.077 0.000 0.919 208 E CB 0.781 30.486 29.700 0.008 0.000 0.955 208 E HN 0.394 nan 8.360 nan 0.000 0.455 209 L N 2.684 123.918 121.223 0.018 0.000 2.416 209 L HA 0.406 4.744 4.340 -0.003 0.000 0.263 209 L C -0.084 176.819 176.870 0.055 0.000 1.065 209 L CA -0.072 54.791 54.840 0.038 0.000 0.798 209 L CB 1.360 43.475 42.059 0.093 0.000 1.267 209 L HN 0.533 nan 8.230 nan 0.000 0.467 210 E N -1.118 119.111 120.200 0.048 0.000 2.449 210 E HA 0.631 4.980 4.350 -0.003 0.000 0.278 210 E C -0.330 176.289 176.600 0.031 0.000 0.992 210 E CA 0.129 56.556 56.400 0.044 0.000 0.807 210 E CB 1.633 31.345 29.700 0.020 0.000 1.350 210 E HN 0.826 nan 8.360 nan 0.000 0.462 211 G N 1.461 110.271 108.800 0.017 0.000 2.598 211 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.269 211 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.269 211 G C -0.498 174.365 174.900 -0.062 0.000 1.289 211 G CA -0.126 44.957 45.100 -0.028 0.000 0.926 211 G HN 0.500 nan 8.290 nan 0.000 0.567 212 N N 1.209 119.781 118.700 -0.214 0.000 2.399 212 N HA 0.444 5.182 4.740 -0.003 0.000 0.259 212 N C 1.142 176.568 175.510 -0.139 0.000 1.160 212 N CA 0.604 53.347 53.050 -0.512 0.000 0.946 212 N CB 1.251 38.912 38.487 -1.376 0.000 1.156 212 N HN 0.811 nan 8.380 nan 0.000 0.489 213 S N 1.727 117.590 115.700 0.272 0.000 3.429 213 S HA 0.352 4.820 4.470 -0.003 0.000 0.237 213 S C 0.469 175.336 174.600 0.444 0.000 1.037 213 S CA -0.161 58.264 58.200 0.375 0.000 0.806 213 S CB 0.579 63.889 63.200 0.182 0.000 0.882 213 S HN 0.320 nan 8.310 nan 0.000 0.556 214 I N 1.930 122.706 120.570 0.344 0.000 2.411 214 I HA 0.438 4.607 4.170 -0.003 0.000 0.284 214 I C -1.695 174.597 176.117 0.292 0.000 1.012 214 I CA -0.584 60.856 61.300 0.233 0.000 1.119 214 I CB 1.603 39.681 38.000 0.130 0.000 1.261 214 I HN 0.334 nan 8.210 nan 0.000 0.448 215 Y N 6.105 126.522 120.300 0.195 0.000 2.331 215 Y HA 0.321 4.870 4.550 -0.003 0.000 0.338 215 Y C 0.180 176.149 175.900 0.115 0.000 0.976 215 Y CA -0.433 57.785 58.100 0.197 0.000 1.137 215 Y CB 1.269 39.870 38.460 0.234 0.000 1.172 215 Y HN 0.538 nan 8.280 nan 0.000 0.478 216 E N 6.146 126.266 120.200 -0.133 0.000 2.227 216 E HA 0.378 4.727 4.350 -0.003 0.000 0.282 216 E C -1.280 175.356 176.600 0.060 0.000 1.015 216 E CA -0.511 55.880 56.400 -0.014 0.000 0.823 216 E CB 0.705 30.358 29.700 -0.077 0.000 1.081 216 E HN 0.710 nan 8.360 nan 0.000 0.396 217 I N 4.907 125.580 120.570 0.171 0.000 2.371 217 I HA 0.166 4.334 4.170 -0.003 0.000 0.282 217 I C -0.251 175.951 176.117 0.142 0.000 1.031 217 I CA -0.314 61.115 61.300 0.214 0.000 1.180 217 I CB 1.178 39.342 38.000 0.274 0.000 1.336 217 I HN 0.509 nan 8.210 nan 0.000 0.467 218 D N 2.812 123.277 120.400 0.108 0.000 2.433 218 D HA 0.122 4.760 4.640 -0.003 0.000 0.211 218 D C 0.162 176.514 176.300 0.087 0.000 1.114 218 D CA 0.529 54.579 54.000 0.083 0.000 0.837 218 D CB 0.785 41.616 40.800 0.052 0.000 0.984 218 D HN 0.551 nan 8.370 nan 0.000 0.505 219 S N -1.863 113.903 115.700 0.110 0.000 2.552 219 S HA 0.184 4.653 4.470 -0.003 0.000 0.272 219 S C 0.786 175.468 174.600 0.137 0.000 1.150 219 S CA -0.698 57.563 58.200 0.102 0.000 0.849 219 S CB 1.404 64.654 63.200 0.083 0.000 1.113 219 S HN -0.226 nan 8.310 nan 0.000 0.458 220 V N 1.308 121.290 119.914 0.114 0.000 2.636 220 V HA -0.202 3.916 4.120 -0.003 0.000 0.258 220 V C 2.701 178.901 176.094 0.177 0.000 1.092 220 V CA 2.342 64.729 62.300 0.145 0.000 1.110 220 V CB -1.056 30.822 31.823 0.092 0.000 0.685 220 V HN 0.879 nan 8.190 nan 0.000 0.481 221 Q N 0.097 119.978 119.800 0.136 0.000 2.096 221 Q HA -0.123 4.215 4.340 -0.003 0.000 0.197 221 Q C 1.925 178.012 176.000 0.145 0.000 0.964 221 Q CA 1.585 57.460 55.803 0.119 0.000 0.838 221 Q CB -0.437 28.356 28.738 0.092 0.000 0.906 221 Q HN 0.699 nan 8.270 nan 0.000 0.444 222 D N -0.843 119.668 120.400 0.187 0.000 2.084 222 D HA -0.191 4.447 4.640 -0.003 0.000 0.194 222 D C 1.700 178.137 176.300 0.228 0.000 0.990 222 D CA 1.136 55.305 54.000 0.282 0.000 0.826 222 D CB -0.678 40.304 40.800 0.303 0.000 0.971 222 D HN 0.296 nan 8.370 nan 0.000 0.453 223 Y N 1.777 122.141 120.300 0.108 0.000 2.193 223 Y HA -0.251 4.298 4.550 -0.003 0.000 0.285 223 Y C 2.074 177.962 175.900 -0.021 0.000 1.166 223 Y CA 1.586 59.702 58.100 0.027 0.000 1.181 223 Y CB 0.096 38.574 38.460 0.030 0.000 0.976 223 Y HN -0.215 nan 8.280 nan 0.000 0.520 224 R N 0.844 121.345 120.500 0.003 0.000 2.092 224 R HA -0.072 4.267 4.340 -0.003 0.000 0.231 224 R C 2.098 178.327 176.300 -0.120 0.000 1.119 224 R CA 1.277 57.342 56.100 -0.058 0.000 0.970 224 R CB -0.447 29.882 30.300 0.048 0.000 0.864 224 R HN 0.431 nan 8.270 nan 0.000 0.440 225 K N 0.403 120.764 120.400 -0.065 0.000 1.967 225 K HA -0.096 4.223 4.320 -0.003 0.000 0.212 225 K C 1.994 178.445 176.600 -0.248 0.000 1.044 225 K CA 0.983 57.231 56.287 -0.065 0.000 0.942 225 K CB -0.699 31.865 32.500 0.107 0.000 0.726 225 K HN -0.010 nan 8.250 nan 0.000 0.440 226 L N 2.482 123.399 121.223 -0.511 0.000 2.151 226 L HA -0.257 4.081 4.340 -0.003 0.000 0.215 226 L C 2.092 178.641 176.870 -0.534 0.000 1.084 226 L CA 1.791 56.150 54.840 -0.802 0.000 0.764 226 L CB -0.461 40.928 42.059 -1.117 0.000 0.891 226 L HN 0.265 nan 8.230 nan 0.000 0.435 227 E N -0.500 119.402 120.200 -0.496 0.000 2.012 227 E HA -0.316 4.032 4.350 -0.003 0.000 0.197 227 E C 1.981 178.432 176.600 -0.248 0.000 1.007 227 E CA 1.753 57.903 56.400 -0.417 0.000 0.816 227 E CB -0.095 29.370 29.700 -0.393 0.000 0.762 227 E HN 0.853 nan 8.360 nan 0.000 0.451 228 E N 0.738 120.829 120.200 -0.182 0.000 2.051 228 E HA -0.192 4.157 4.350 -0.003 0.000 0.192 228 E C 2.035 178.581 176.600 -0.090 0.000 0.991 228 E CA 1.401 57.737 56.400 -0.107 0.000 0.799 228 E CB -0.706 28.952 29.700 -0.071 0.000 0.748 228 E HN 0.339 nan 8.360 nan 0.000 0.449 229 I N 0.807 121.314 120.570 -0.104 0.000 2.236 229 I HA -0.280 3.888 4.170 -0.003 0.000 0.249 229 I C 2.229 178.328 176.117 -0.029 0.000 1.102 229 I CA 1.270 62.536 61.300 -0.056 0.000 1.365 229 I CB -0.299 37.678 38.000 -0.038 0.000 1.051 229 I HN 0.193 nan 8.210 nan 0.000 0.420 230 L N 0.906 122.087 121.223 -0.070 0.000 2.492 230 L HA -0.048 4.291 4.340 -0.003 0.000 0.223 230 L C 1.468 178.316 176.870 -0.037 0.000 1.132 230 L CA -0.090 54.724 54.840 -0.044 0.000 0.850 230 L CB -0.758 41.212 42.059 -0.148 0.000 0.966 230 L HN 0.348 nan 8.230 nan 0.000 0.454 231 K N 0.000 120.369 120.400 -0.052 0.000 2.780 231 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 231 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 231 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543