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_A 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 0.000 176.143 176.117 0.044 0.000 1.063 4 I CA 0.000 61.320 61.300 0.033 0.000 1.566 4 I CB 0.000 38.015 38.000 0.025 0.000 1.214 5 R N 1.688 122.209 120.500 0.035 0.000 2.407 5 R HA 0.685 5.026 4.340 0.002 0.000 0.303 5 R C -0.525 175.811 176.300 0.059 0.000 0.981 5 R CA -0.622 55.504 56.100 0.044 0.000 0.905 5 R CB 2.146 32.461 30.300 0.024 0.000 1.099 5 R HN -0.163 nan 8.270 nan 0.000 0.459 6 V N 4.175 124.149 119.914 0.100 0.000 2.530 6 V HA 0.159 4.280 4.120 0.002 0.000 0.282 6 V C 0.441 176.597 176.094 0.103 0.000 1.048 6 V CA -0.092 62.299 62.300 0.152 0.000 0.997 6 V CB 0.728 32.714 31.823 0.272 0.000 0.987 6 V HN 0.796 nan 8.190 nan 0.000 0.477 7 K N 4.191 124.629 120.400 0.063 0.000 2.395 7 K HA 0.923 5.244 4.320 0.002 0.000 0.247 7 K C -0.916 175.710 176.600 0.043 0.000 0.973 7 K CA -0.855 55.445 56.287 0.023 0.000 0.828 7 K CB 2.664 35.145 32.500 -0.031 0.000 1.272 7 K HN 0.572 nan 8.250 nan 0.000 0.439 8 A N 2.531 125.352 122.820 0.001 0.000 2.337 8 A HA 0.673 4.994 4.320 0.002 0.000 0.329 8 A C -0.799 176.748 177.584 -0.062 0.000 1.146 8 A CA -1.046 50.987 52.037 -0.006 0.000 0.800 8 A CB 0.575 19.506 19.000 -0.115 0.000 1.220 8 A HN 0.730 nan 8.150 nan 0.000 0.472 9 I N 3.034 123.568 120.570 -0.060 0.000 2.448 9 I HA 0.289 4.460 4.170 0.002 0.000 0.281 9 I C -0.912 175.149 176.117 -0.092 0.000 1.027 9 I CA -0.052 61.180 61.300 -0.114 0.000 1.111 9 I CB 1.301 39.189 38.000 -0.186 0.000 1.236 9 I HN 0.497 nan 8.210 nan 0.000 0.452 10 I N 6.808 127.323 120.570 -0.093 0.000 2.307 10 I HA 0.228 4.399 4.170 0.002 0.000 0.289 10 I C -0.514 175.561 176.117 -0.070 0.000 1.021 10 I CA -0.893 60.370 61.300 -0.061 0.000 1.224 10 I CB 1.093 39.052 38.000 -0.069 0.000 1.376 10 I HN 0.248 nan 8.210 nan 0.000 0.470 11 L N 6.203 127.410 121.223 -0.026 0.000 2.360 11 L HA 0.309 4.650 4.340 0.002 0.000 0.276 11 L C 0.823 177.701 176.870 0.013 0.000 1.121 11 L CA 0.427 55.263 54.840 -0.007 0.000 0.845 11 L CB 0.870 42.967 42.059 0.063 0.000 1.143 11 L HN 0.786 nan 8.230 nan 0.000 0.452 12 A N 2.984 125.785 122.820 -0.032 0.000 2.504 12 A HA 0.564 4.885 4.320 0.002 0.000 0.263 12 A C 1.131 178.710 177.584 -0.010 0.000 0.885 12 A CA 0.412 52.437 52.037 -0.020 0.000 1.086 12 A CB -0.085 18.840 19.000 -0.125 0.000 1.203 12 A HN 0.643 nan 8.150 nan 0.000 0.496 13 A N 0.011 122.842 122.820 0.017 0.000 2.178 13 A HA 0.495 4.816 4.320 0.002 0.000 0.211 13 A C 1.467 179.140 177.584 0.149 0.000 1.157 13 A CA 0.806 52.868 52.037 0.042 0.000 0.780 13 A CB -0.550 18.480 19.000 0.051 0.000 0.828 13 A HN 1.126 nan 8.150 nan 0.000 0.476 14 G N -0.672 108.219 108.800 0.152 0.000 2.647 14 G HA2 0.249 4.210 3.960 0.002 0.000 0.234 14 G HA3 0.249 4.210 3.960 0.002 0.000 0.234 14 G C 0.776 175.703 174.900 0.045 0.000 1.252 14 G CA -0.268 44.911 45.100 0.132 0.000 0.846 14 G HN 0.278 nan 8.290 nan 0.000 0.589 15 L N 1.314 122.480 121.223 -0.095 0.000 2.156 15 L HA 0.133 4.474 4.340 0.002 0.000 0.208 15 L C 2.340 178.892 176.870 -0.530 0.000 1.095 15 L CA 0.875 55.373 54.840 -0.569 0.000 0.770 15 L CB -0.488 41.360 42.059 -0.352 0.000 0.914 15 L HN 0.913 nan 8.230 nan 0.000 0.439 16 G N 0.369 109.058 108.800 -0.186 0.000 2.221 16 G HA2 -0.330 3.631 3.960 0.002 0.000 0.265 16 G HA3 -0.330 3.631 3.960 0.002 0.000 0.265 16 G C 0.941 175.785 174.900 -0.093 0.000 1.041 16 G CA 0.629 45.678 45.100 -0.085 0.000 0.807 16 G HN 0.413 nan 8.290 nan 0.000 0.502 17 T N -2.067 112.423 114.554 -0.106 0.000 2.803 17 T HA -0.173 4.178 4.350 0.002 0.000 0.269 17 T C 1.988 176.674 174.700 -0.024 0.000 1.052 17 T CA 1.635 63.693 62.100 -0.070 0.000 1.136 17 T CB -0.072 68.761 68.868 -0.058 0.000 0.864 17 T HN 0.480 nan 8.240 nan 0.000 0.467 18 R N 0.426 120.923 120.500 -0.006 0.000 2.346 18 R HA 0.300 4.641 4.340 0.002 0.000 0.199 18 R C 1.574 177.887 176.300 0.020 0.000 1.015 18 R CA 0.378 56.487 56.100 0.015 0.000 1.058 18 R CB -0.635 29.684 30.300 0.031 0.000 0.921 18 R HN 0.482 nan 8.270 nan 0.000 0.475 19 L N 0.294 121.521 121.223 0.007 0.000 2.906 19 L HA 0.298 4.639 4.340 0.002 0.000 0.255 19 L C -0.216 176.643 176.870 -0.018 0.000 1.166 19 L CA -0.301 54.539 54.840 -0.000 0.000 0.977 19 L CB 0.099 42.157 42.059 -0.001 0.000 1.313 19 L HN 0.113 nan 8.230 nan 0.000 0.549 20 R N 1.200 121.696 120.500 -0.008 0.000 2.643 20 R HA 0.081 4.421 4.340 0.002 0.000 0.270 20 R C -1.370 174.925 176.300 -0.008 0.000 1.061 20 R CA -0.929 55.169 56.100 -0.004 0.000 1.107 20 R CB -0.024 30.279 30.300 0.005 0.000 0.999 20 R HN 0.028 nan 8.270 nan 0.000 0.460 21 P HA -0.024 nan 4.420 nan 0.000 0.236 21 P C 1.328 178.614 177.300 -0.023 0.000 1.177 21 P CA 0.402 63.498 63.100 -0.008 0.000 0.773 21 P CB 0.252 31.948 31.700 -0.006 0.000 0.878 22 L N 0.902 122.090 121.223 -0.059 0.000 2.137 22 L HA -0.129 4.212 4.340 0.002 0.000 0.213 22 L C 1.557 178.393 176.870 -0.057 0.000 1.085 22 L CA 2.425 57.201 54.840 -0.106 0.000 0.760 22 L CB -0.708 41.220 42.059 -0.218 0.000 0.893 22 L HN 0.191 nan 8.230 nan 0.000 0.434 23 T N -5.497 109.052 114.554 -0.009 0.000 3.214 23 T HA 0.073 4.424 4.350 0.002 0.000 0.264 23 T C 1.011 175.800 174.700 0.148 0.000 1.012 23 T CA -0.085 62.054 62.100 0.065 0.000 0.901 23 T CB 0.661 69.565 68.868 0.060 0.000 1.070 23 T HN 0.153 nan 8.240 nan 0.000 0.561 24 E N 2.521 122.782 120.200 0.102 0.000 2.158 24 E HA 0.071 4.422 4.350 0.002 0.000 0.191 24 E C 1.178 177.858 176.600 0.134 0.000 0.982 24 E CA 0.983 57.469 56.400 0.143 0.000 0.823 24 E CB -0.073 29.673 29.700 0.077 0.000 0.766 24 E HN 0.712 nan 8.360 nan 0.000 0.468 25 N N -0.898 117.838 118.700 0.059 0.000 2.351 25 N HA 0.173 4.913 4.740 0.002 0.000 0.254 25 N C -1.361 174.127 175.510 -0.036 0.000 1.241 25 N CA -0.048 52.998 53.050 -0.006 0.000 0.883 25 N CB 1.359 39.832 38.487 -0.023 0.000 1.202 25 N HN -0.140 nan 8.380 nan 0.000 0.512 26 T N 1.093 115.656 114.554 0.013 0.000 3.041 26 T HA 0.299 4.650 4.350 0.002 0.000 0.321 26 T C -2.912 171.846 174.700 0.097 0.000 1.184 26 T CA -1.083 61.008 62.100 -0.014 0.000 1.050 26 T CB 2.608 71.458 68.868 -0.030 0.000 1.159 26 T HN -0.191 nan 8.240 nan 0.000 0.469 27 P HA 0.302 nan 4.420 nan 0.000 0.275 27 P C 0.788 178.202 177.300 0.189 0.000 1.228 27 P CA -0.547 62.704 63.100 0.251 0.000 0.786 27 P CB 0.907 32.758 31.700 0.251 0.000 0.927 28 K N 2.523 123.050 120.400 0.211 0.000 2.074 28 K HA -0.246 4.075 4.320 0.002 0.000 0.209 28 K C 1.779 178.486 176.600 0.178 0.000 1.048 28 K CA 1.987 58.366 56.287 0.152 0.000 0.926 28 K CB -0.662 31.920 32.500 0.136 0.000 0.713 28 K HN 0.500 nan 8.250 nan 0.000 0.444 29 A N 0.735 123.706 122.820 0.252 0.000 2.024 29 A HA -0.130 4.191 4.320 0.002 0.000 0.220 29 A C 1.869 179.598 177.584 0.242 0.000 1.164 29 A CA 1.319 53.529 52.037 0.288 0.000 0.643 29 A CB -0.317 18.949 19.000 0.444 0.000 0.806 29 A HN 0.341 nan 8.150 nan 0.000 0.451 30 L N -0.589 120.722 121.223 0.147 0.000 2.616 30 L HA 0.124 4.465 4.340 0.002 0.000 0.229 30 L C 0.265 177.168 176.870 0.055 0.000 1.110 30 L CA -0.446 54.427 54.840 0.055 0.000 0.884 30 L CB 0.137 42.116 42.059 -0.133 0.000 1.115 30 L HN 0.035 nan 8.230 nan 0.000 0.481 31 V N 1.795 121.752 119.914 0.071 0.000 2.928 31 V HA -0.127 3.994 4.120 0.002 0.000 0.307 31 V C 0.367 176.527 176.094 0.110 0.000 1.105 31 V CA 0.375 62.703 62.300 0.047 0.000 1.223 31 V CB 0.711 32.548 31.823 0.023 0.000 0.930 31 V HN 0.435 nan 8.190 nan 0.000 0.499 32 Q N 3.492 123.357 119.800 0.109 0.000 2.345 32 Q HA 0.781 5.122 4.340 0.002 0.000 0.268 32 Q C -1.045 175.078 176.000 0.205 0.000 1.054 32 Q CA -0.837 55.060 55.803 0.156 0.000 0.835 32 Q CB 2.419 31.214 28.738 0.095 0.000 1.339 32 Q HN 0.530 nan 8.270 nan 0.000 0.447 33 V N 1.949 121.968 119.914 0.175 0.000 2.444 33 V HA 0.410 4.531 4.120 0.002 0.000 0.294 33 V C -0.917 175.216 176.094 0.065 0.000 1.022 33 V CA -0.287 62.018 62.300 0.009 0.000 0.850 33 V CB 0.539 32.185 31.823 -0.294 0.000 0.992 33 V HN 1.043 nan 8.190 nan 0.000 0.426 34 N N 4.078 122.786 118.700 0.014 0.000 2.815 34 N HA -0.180 4.560 4.740 0.002 0.000 0.248 34 N C -0.006 175.551 175.510 0.078 0.000 1.110 34 N CA 0.950 54.031 53.050 0.051 0.000 0.699 34 N CB -1.213 37.332 38.487 0.098 0.000 1.040 34 N HN 1.071 nan 8.380 nan 0.000 0.555 35 Q N -1.914 117.922 119.800 0.060 0.000 2.453 35 Q HA -0.238 4.103 4.340 0.002 0.000 0.330 35 Q C -0.841 175.176 176.000 0.028 0.000 1.417 35 Q CA 1.173 56.999 55.803 0.038 0.000 0.902 35 Q CB -0.614 28.136 28.738 0.020 0.000 1.154 35 Q HN 0.435 nan 8.270 nan 0.000 0.395 36 K N 0.043 120.475 120.400 0.052 0.000 2.582 36 K HA 0.280 4.601 4.320 0.002 0.000 0.259 36 K C -2.944 173.689 176.600 0.054 0.000 0.973 36 K CA -2.060 54.210 56.287 -0.028 0.000 0.880 36 K CB 1.881 34.255 32.500 -0.210 0.000 1.310 36 K HN -0.204 nan 8.250 nan 0.000 0.443 37 P HA 0.001 nan 4.420 nan 0.000 0.267 37 P C 0.888 178.296 177.300 0.180 0.000 1.200 37 P CA -0.453 62.714 63.100 0.112 0.000 0.772 37 P CB 0.614 32.387 31.700 0.122 0.000 0.855 38 L N 3.659 125.034 121.223 0.253 0.000 1.989 38 L HA -0.171 4.169 4.340 0.002 0.000 0.211 38 L C 2.232 179.237 176.870 0.225 0.000 1.071 38 L CA 1.719 56.752 54.840 0.322 0.000 0.749 38 L CB -1.187 41.022 42.059 0.249 0.000 0.890 38 L HN 0.431 nan 8.230 nan 0.000 0.431 39 I N -0.872 119.798 120.570 0.167 0.000 2.423 39 I HA -0.313 3.858 4.170 0.002 0.000 0.254 39 I C 2.286 178.387 176.117 -0.028 0.000 1.151 39 I CA 1.158 62.516 61.300 0.097 0.000 1.421 39 I CB -0.033 38.071 38.000 0.173 0.000 1.079 39 I HN 0.415 nan 8.210 nan 0.000 0.431 40 E N -0.472 119.704 120.200 -0.040 0.000 2.152 40 E HA -0.220 4.131 4.350 0.002 0.000 0.192 40 E C 1.997 178.388 176.600 -0.349 0.000 0.983 40 E CA 1.153 57.430 56.400 -0.205 0.000 0.818 40 E CB -0.105 29.537 29.700 -0.097 0.000 0.758 40 E HN 0.583 nan 8.360 nan 0.000 0.467 41 Y N 1.585 121.727 120.300 -0.263 0.000 2.145 41 Y HA -0.243 4.306 4.550 -0.000 0.000 0.286 41 Y C 2.550 178.032 175.900 -0.696 0.000 1.145 41 Y CA 1.522 59.294 58.100 -0.546 0.000 1.148 41 Y CB -0.071 38.076 38.460 -0.522 0.000 0.981 41 Y HN 0.063 nan 8.280 nan 0.000 0.507 42 Q N -0.133 119.534 119.800 -0.223 0.000 2.050 42 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 42 Q C 2.251 178.114 176.000 -0.229 0.000 0.980 42 Q CA 1.904 57.626 55.803 -0.135 0.000 0.840 42 Q CB -0.319 28.392 28.738 -0.044 0.000 0.898 42 Q HN 0.524 nan 8.270 nan 0.000 0.424 43 I N 0.875 121.254 120.570 -0.318 0.000 2.252 43 I HA -0.251 3.920 4.170 0.002 0.000 0.245 43 I C 2.133 178.014 176.117 -0.393 0.000 1.102 43 I CA 1.250 62.298 61.300 -0.420 0.000 1.385 43 I CB -0.101 37.506 38.000 -0.656 0.000 1.064 43 I HN 0.234 nan 8.210 nan 0.000 0.414 44 E N 0.158 120.118 120.200 -0.401 0.000 2.204 44 E HA -0.161 4.190 4.350 0.002 0.000 0.194 44 E C 2.189 178.836 176.600 0.078 0.000 0.989 44 E CA 1.001 57.287 56.400 -0.189 0.000 0.824 44 E CB -0.002 29.603 29.700 -0.158 0.000 0.756 44 E HN 0.490 nan 8.360 nan 0.000 0.477 45 F N 0.424 120.331 119.950 -0.072 0.000 2.128 45 F HA -0.152 4.380 4.527 0.008 0.000 0.295 45 F C 2.244 178.008 175.800 -0.060 0.000 1.100 45 F CA 0.217 58.224 58.000 0.011 0.000 1.260 45 F CB -0.012 39.075 39.000 0.146 0.000 1.009 45 F HN 0.008 nan 8.300 nan 0.000 0.476 46 L N 0.249 121.444 121.223 -0.047 0.000 2.042 46 L HA -0.283 4.058 4.340 0.002 0.000 0.210 46 L C 2.439 179.235 176.870 -0.124 0.000 1.076 46 L CA 1.511 56.171 54.840 -0.300 0.000 0.749 46 L CB -0.517 41.249 42.059 -0.489 0.000 0.893 46 L HN 0.080 nan 8.230 nan 0.000 0.432 47 K N -0.175 120.175 120.400 -0.083 0.000 2.002 47 K HA -0.239 4.081 4.320 0.002 0.000 0.209 47 K C 2.014 178.621 176.600 0.013 0.000 1.048 47 K CA 1.554 57.821 56.287 -0.032 0.000 0.930 47 K CB -0.171 32.316 32.500 -0.022 0.000 0.714 47 K HN 0.218 nan 8.250 nan 0.000 0.438 48 E N 0.770 120.997 120.200 0.046 0.000 2.273 48 E HA -0.168 4.183 4.350 0.002 0.000 0.198 48 E C 0.910 177.534 176.600 0.039 0.000 1.002 48 E CA 1.171 57.605 56.400 0.056 0.000 0.828 48 E CB 0.286 30.039 29.700 0.088 0.000 0.747 48 E HN 0.018 nan 8.360 nan 0.000 0.491 49 K N -1.011 119.411 120.400 0.036 0.000 2.437 49 K HA 0.134 4.455 4.320 0.002 0.000 0.205 49 K C 0.637 177.261 176.600 0.040 0.000 1.026 49 K CA 0.624 56.935 56.287 0.039 0.000 1.153 49 K CB 1.023 33.558 32.500 0.059 0.000 0.863 49 K HN 0.252 nan 8.250 nan 0.000 0.502 50 G N 1.807 110.624 108.800 0.028 0.000 2.143 50 G HA2 -0.240 3.721 3.960 0.002 0.000 0.249 50 G HA3 -0.240 3.721 3.960 0.002 0.000 0.249 50 G C 0.177 175.093 174.900 0.027 0.000 0.981 50 G CA -0.169 44.948 45.100 0.029 0.000 0.665 50 G HN 0.344 nan 8.290 nan 0.000 0.528 51 I N 1.374 121.946 120.570 0.005 0.000 2.316 51 I HA 0.221 4.392 4.170 0.002 0.000 0.286 51 I C 0.811 176.906 176.117 -0.037 0.000 1.107 51 I CA -0.456 60.842 61.300 -0.004 0.000 1.219 51 I CB 0.280 38.264 38.000 -0.026 0.000 1.455 51 I HN 0.070 nan 8.210 nan 0.000 0.498 52 N N 2.890 121.581 118.700 -0.014 0.000 2.280 52 N HA -0.006 4.735 4.740 0.002 0.000 0.192 52 N C 0.193 175.690 175.510 -0.022 0.000 1.109 52 N CA 0.217 53.256 53.050 -0.018 0.000 0.855 52 N CB 0.663 39.151 38.487 0.001 0.000 0.974 52 N HN 0.554 nan 8.380 nan 0.000 0.482 53 D N 1.704 122.091 120.400 -0.022 0.000 2.522 53 D HA 0.226 4.867 4.640 0.002 0.000 0.218 53 D C -0.580 175.693 176.300 -0.046 0.000 1.149 53 D CA -0.116 53.867 54.000 -0.027 0.000 0.981 53 D CB 0.123 40.912 40.800 -0.018 0.000 1.041 53 D HN 0.120 nan 8.370 nan 0.000 0.518 54 I N 3.378 123.914 120.570 -0.057 0.000 2.378 54 I HA 0.356 4.527 4.170 0.002 0.000 0.291 54 I C 0.193 176.265 176.117 -0.076 0.000 0.992 54 I CA -0.703 60.549 61.300 -0.079 0.000 1.154 54 I CB 2.068 40.006 38.000 -0.103 0.000 1.315 54 I HN 0.020 nan 8.210 nan 0.000 0.448 55 I N 7.229 127.745 120.570 -0.090 0.000 2.382 55 I HA 0.413 4.584 4.170 0.002 0.000 0.286 55 I C -0.526 175.523 176.117 -0.112 0.000 1.002 55 I CA -0.389 60.853 61.300 -0.096 0.000 1.135 55 I CB 1.363 39.299 38.000 -0.106 0.000 1.288 55 I HN 0.398 nan 8.210 nan 0.000 0.448 56 I N 6.871 127.369 120.570 -0.119 0.000 2.330 56 I HA 0.351 4.522 4.170 0.002 0.000 0.289 56 I C -0.075 175.935 176.117 -0.179 0.000 1.001 56 I CA -0.683 60.521 61.300 -0.160 0.000 1.193 56 I CB 1.210 39.092 38.000 -0.198 0.000 1.345 56 I HN 0.297 nan 8.210 nan 0.000 0.461 57 I N 7.212 127.682 120.570 -0.168 0.000 2.428 57 I HA 0.371 4.542 4.170 0.002 0.000 0.289 57 I C 0.341 176.330 176.117 -0.215 0.000 1.019 57 I CA -0.266 60.949 61.300 -0.141 0.000 1.351 57 I CB 1.223 39.166 38.000 -0.095 0.000 1.412 57 I HN 0.332 nan 8.210 nan 0.000 0.513 58 V N 2.269 122.069 119.914 -0.189 0.000 3.160 58 V HA 1.086 5.207 4.120 0.002 0.000 0.310 58 V C -0.114 175.918 176.094 -0.103 0.000 1.181 58 V CA -0.061 62.091 62.300 -0.246 0.000 1.047 58 V CB 1.616 33.230 31.823 -0.348 0.000 1.068 58 V HN 0.887 nan 8.190 nan 0.000 0.441 59 G N -0.472 108.254 108.800 -0.124 0.000 3.431 59 G HA2 0.192 4.153 3.960 0.002 0.000 0.152 59 G HA3 0.192 4.153 3.960 0.002 0.000 0.152 59 G C -0.499 173.995 174.900 -0.677 0.000 1.206 59 G CA 0.026 44.860 45.100 -0.443 0.000 1.462 59 G HN 1.219 nan 8.290 nan 0.000 0.729 60 Y N 3.071 122.531 120.300 -1.401 0.000 2.887 60 Y HA 0.150 4.701 4.550 0.001 0.000 0.350 60 Y C 1.415 177.252 175.900 -0.106 0.000 1.294 60 Y CA 1.097 58.827 58.100 -0.616 0.000 1.622 60 Y CB -0.166 38.218 38.460 -0.127 0.000 1.201 60 Y HN 0.472 nan 8.280 nan 0.000 0.546 61 L N 4.400 125.322 121.223 -0.502 0.000 4.001 61 L HA -0.460 3.880 4.340 0.002 0.000 0.413 61 L C 1.887 178.740 176.870 -0.030 0.000 1.185 61 L CA 1.115 55.756 54.840 -0.331 0.000 0.963 61 L CB -1.467 40.304 42.059 -0.480 0.000 1.976 61 L HN 0.834 nan 8.230 nan 0.000 0.939 62 K N 0.764 121.228 120.400 0.107 0.000 2.107 62 K HA -0.258 4.062 4.320 0.002 0.000 0.211 62 K C 1.575 178.328 176.600 0.255 0.000 1.049 62 K CA 2.141 58.622 56.287 0.322 0.000 0.927 62 K CB -0.363 32.280 32.500 0.239 0.000 0.714 62 K HN 0.646 nan 8.250 nan 0.000 0.452 63 E N 1.401 121.639 120.200 0.062 0.000 2.273 63 E HA -0.263 4.088 4.350 0.002 0.000 0.198 63 E C 1.562 178.174 176.600 0.019 0.000 1.002 63 E CA 1.467 57.880 56.400 0.022 0.000 0.828 63 E CB -0.498 29.181 29.700 -0.034 0.000 0.747 63 E HN 0.700 nan 8.360 nan 0.000 0.491 64 Q N -0.628 119.137 119.800 -0.058 0.000 2.444 64 Q HA 0.076 4.417 4.340 0.002 0.000 0.206 64 Q C 1.145 177.065 176.000 -0.134 0.000 0.948 64 Q CA 0.399 56.107 55.803 -0.159 0.000 0.946 64 Q CB -0.088 28.462 28.738 -0.313 0.000 1.027 64 Q HN 0.308 nan 8.270 nan 0.000 0.513 65 F N 0.879 120.905 119.950 0.127 0.000 2.582 65 F HA 0.023 4.550 4.527 0.001 0.000 0.290 65 F C 1.694 177.522 175.800 0.046 0.000 1.115 65 F CA 0.158 58.222 58.000 0.107 0.000 1.445 65 F CB 0.167 39.191 39.000 0.039 0.000 1.126 65 F HN -0.018 nan 8.300 nan 0.000 0.574 66 D N 0.331 120.871 120.400 0.234 0.000 2.218 66 D HA -0.297 4.344 4.640 0.002 0.000 0.194 66 D C 1.953 178.313 176.300 0.100 0.000 1.007 66 D CA 2.068 56.147 54.000 0.133 0.000 0.879 66 D CB -0.691 40.169 40.800 0.100 0.000 0.918 66 D HN 0.548 nan 8.370 nan 0.000 0.449 67 Y N 0.017 120.327 120.300 0.017 0.000 2.421 67 Y HA 0.012 4.563 4.550 0.002 0.000 0.292 67 Y C 2.178 178.067 175.900 -0.018 0.000 1.136 67 Y CA 0.401 58.491 58.100 -0.018 0.000 1.255 67 Y CB -0.685 37.749 38.460 -0.044 0.000 0.991 67 Y HN -0.082 nan 8.280 nan 0.000 0.552 68 L N 0.850 121.627 121.223 -0.743 0.000 2.083 68 L HA -0.187 4.154 4.340 0.002 0.000 0.209 68 L C 2.487 179.236 176.870 -0.202 0.000 1.083 68 L CA 1.567 56.072 54.840 -0.557 0.000 0.752 68 L CB -0.551 41.320 42.059 -0.313 0.000 0.899 68 L HN 0.234 nan 8.230 nan 0.000 0.433 69 K N 0.154 120.486 120.400 -0.114 0.000 2.020 69 K HA -0.283 4.038 4.320 0.002 0.000 0.212 69 K C 2.031 178.594 176.600 -0.061 0.000 1.050 69 K CA 2.024 58.280 56.287 -0.052 0.000 0.929 69 K CB -0.245 32.240 32.500 -0.024 0.000 0.714 69 K HN 0.277 nan 8.250 nan 0.000 0.443 70 E N 1.143 121.301 120.200 -0.069 0.000 2.106 70 E HA -0.155 4.196 4.350 0.002 0.000 0.192 70 E C 2.051 178.580 176.600 -0.118 0.000 0.984 70 E CA 1.173 57.535 56.400 -0.064 0.000 0.806 70 E CB 0.186 29.868 29.700 -0.031 0.000 0.750 70 E HN 0.154 nan 8.360 nan 0.000 0.458 71 K N -1.150 119.119 120.400 -0.217 0.000 2.076 71 K HA -0.092 4.229 4.320 0.002 0.000 0.204 71 K C 0.989 177.266 176.600 -0.538 0.000 1.051 71 K CA 1.210 57.246 56.287 -0.418 0.000 0.949 71 K CB 0.119 32.253 32.500 -0.609 0.000 0.726 71 K HN 0.252 nan 8.250 nan 0.000 0.443 72 Y N -1.583 118.667 120.300 -0.083 0.000 2.430 72 Y HA 0.247 4.798 4.550 0.002 0.000 0.254 72 Y C 0.860 176.724 175.900 -0.061 0.000 1.088 72 Y CA -0.027 58.030 58.100 -0.072 0.000 1.267 72 Y CB 1.669 40.073 38.460 -0.093 0.000 1.204 72 Y HN 0.214 nan 8.280 nan 0.000 0.515 73 G N 1.798 110.626 108.800 0.048 0.000 2.204 73 G HA2 -0.212 3.749 3.960 0.002 0.000 0.244 73 G HA3 -0.212 3.749 3.960 0.002 0.000 0.244 73 G C -0.156 174.756 174.900 0.020 0.000 1.062 73 G CA 0.097 45.210 45.100 0.021 0.000 0.798 73 G HN 0.371 nan 8.290 nan 0.000 0.496 74 V N -2.526 117.400 119.914 0.021 0.000 2.837 74 V HA 0.923 5.044 4.120 0.002 0.000 0.310 74 V C 0.470 176.552 176.094 -0.020 0.000 1.059 74 V CA -0.869 61.428 62.300 -0.005 0.000 1.004 74 V CB 1.697 33.516 31.823 -0.007 0.000 1.045 74 V HN 0.783 nan 8.190 nan 0.000 0.465 75 R N 2.801 123.280 120.500 -0.034 0.000 2.393 75 R HA 0.727 5.068 4.340 0.002 0.000 0.310 75 R C -1.269 175.005 176.300 -0.044 0.000 0.968 75 R CA -0.660 55.420 56.100 -0.033 0.000 0.867 75 R CB 1.239 31.516 30.300 -0.038 0.000 1.124 75 R HN 0.876 nan 8.270 nan 0.000 0.450 76 L N 4.064 125.271 121.223 -0.028 0.000 2.322 76 L HA 0.607 4.948 4.340 0.002 0.000 0.279 76 L C -0.688 176.179 176.870 -0.005 0.000 1.036 76 L CA -1.332 53.487 54.840 -0.035 0.000 0.807 76 L CB 1.921 43.977 42.059 -0.004 0.000 1.226 76 L HN 0.387 nan 8.230 nan 0.000 0.433 77 V N 2.669 122.577 119.914 -0.011 0.000 2.531 77 V HA 0.314 4.435 4.120 0.002 0.000 0.301 77 V C -0.737 175.411 176.094 0.090 0.000 1.034 77 V CA -0.483 61.837 62.300 0.033 0.000 0.865 77 V CB 2.098 33.909 31.823 -0.020 0.000 0.995 77 V HN 0.486 nan 8.190 nan 0.000 0.424 78 F N 5.158 125.116 119.950 0.013 0.000 2.421 78 F HA 0.450 4.978 4.527 0.001 0.000 0.358 78 F C 0.531 176.404 175.800 0.123 0.000 1.115 78 F CA -0.098 57.932 58.000 0.051 0.000 1.160 78 F CB 0.661 39.697 39.000 0.059 0.000 1.123 78 F HN 0.567 nan 8.300 nan 0.000 0.508 79 N N 5.780 124.102 118.700 -0.629 0.000 2.500 79 N HA 0.033 4.774 4.740 0.002 0.000 0.236 79 N C 0.639 175.703 175.510 -0.744 0.000 1.022 79 N CA -0.461 52.367 53.050 -0.370 0.000 0.935 79 N CB 0.416 38.886 38.487 -0.027 0.000 1.147 79 N HN 0.751 nan 8.380 nan 0.000 0.512 80 D N 2.615 122.657 120.400 -0.596 0.000 2.269 80 D HA -0.111 4.530 4.640 0.002 0.000 0.208 80 D C 0.068 176.295 176.300 -0.122 0.000 0.963 80 D CA 0.812 54.649 54.000 -0.272 0.000 0.864 80 D CB 0.310 41.205 40.800 0.158 0.000 0.936 80 D HN 0.274 nan 8.370 nan 0.000 0.505 81 K N 0.864 121.154 120.400 -0.183 0.000 2.469 81 K HA 0.002 4.323 4.320 0.002 0.000 0.201 81 K C 1.348 177.759 176.600 -0.315 0.000 1.028 81 K CA -0.304 55.758 56.287 -0.375 0.000 1.170 81 K CB -0.788 31.379 32.500 -0.554 0.000 0.874 81 K HN 0.474 nan 8.250 nan 0.000 0.507 82 Y N -0.585 119.627 120.300 -0.147 0.000 2.425 82 Y HA -0.201 4.350 4.550 0.002 0.000 0.285 82 Y C 1.575 177.449 175.900 -0.044 0.000 1.170 82 Y CA 1.241 59.310 58.100 -0.052 0.000 1.304 82 Y CB -0.408 38.041 38.460 -0.019 0.000 0.972 82 Y HN 0.014 nan 8.280 nan 0.000 0.558 83 A N -0.780 121.610 122.820 -0.716 0.000 2.288 83 A HA 0.159 4.480 4.320 0.002 0.000 0.216 83 A C 1.123 178.479 177.584 -0.380 0.000 1.199 83 A CA 0.510 52.255 52.037 -0.487 0.000 0.891 83 A CB -0.161 18.470 19.000 -0.616 0.000 0.923 83 A HN 0.448 nan 8.150 nan 0.000 0.500 84 D N -1.336 118.757 120.400 -0.513 0.000 2.197 84 D HA 0.146 4.787 4.640 0.002 0.000 0.212 84 D C -0.249 175.714 176.300 -0.560 0.000 0.963 84 D CA 1.189 54.791 54.000 -0.664 0.000 0.864 84 D CB 0.072 40.200 40.800 -1.119 0.000 1.009 84 D HN 0.459 nan 8.370 nan 0.000 0.479 85 Y N -0.040 120.179 120.300 -0.135 0.000 2.549 85 Y HA 0.406 4.957 4.550 0.001 0.000 0.339 85 Y C 0.502 176.417 175.900 0.026 0.000 1.053 85 Y CA -1.594 56.476 58.100 -0.050 0.000 1.105 85 Y CB 0.342 38.828 38.460 0.044 0.000 1.258 85 Y HN -0.270 nan 8.280 nan 0.000 0.478 86 N N 1.244 120.069 118.700 0.210 0.000 2.354 86 N HA -0.057 4.684 4.740 0.002 0.000 0.246 86 N C 0.825 176.480 175.510 0.242 0.000 1.285 86 N CA -0.027 53.072 53.050 0.081 0.000 0.925 86 N CB 0.414 38.825 38.487 -0.128 0.000 1.174 86 N HN 0.785 nan 8.380 nan 0.000 0.478 87 N N 1.117 119.933 118.700 0.193 0.000 2.696 87 N HA -0.179 4.561 4.740 0.002 0.000 0.196 87 N C 1.310 177.063 175.510 0.405 0.000 1.220 87 N CA 0.572 53.803 53.050 0.303 0.000 0.940 87 N CB -0.770 37.894 38.487 0.294 0.000 0.999 87 N HN 0.573 nan 8.380 nan 0.000 0.447 88 F N 0.782 120.907 119.950 0.292 0.000 2.069 88 F HA -0.173 4.356 4.527 0.003 0.000 0.298 88 F C 2.177 178.128 175.800 0.252 0.000 1.113 88 F CA 1.216 59.399 58.000 0.305 0.000 1.214 88 F CB -0.710 38.455 39.000 0.274 0.000 0.978 88 F HN 0.058 nan 8.300 nan 0.000 0.474 89 Y N 0.566 121.193 120.300 0.544 0.000 2.224 89 Y HA -0.205 4.346 4.550 0.002 0.000 0.289 89 Y C 2.705 178.727 175.900 0.203 0.000 1.146 89 Y CA 1.858 60.176 58.100 0.364 0.000 1.182 89 Y CB -0.650 38.099 38.460 0.482 0.000 0.983 89 Y HN 0.130 nan 8.280 nan 0.000 0.524 90 S N 0.093 115.999 115.700 0.342 0.000 2.370 90 S HA -0.218 4.253 4.470 0.002 0.000 0.226 90 S C 1.866 176.439 174.600 -0.046 0.000 1.033 90 S CA 1.601 59.897 58.200 0.159 0.000 1.011 90 S CB -0.590 62.691 63.200 0.135 0.000 0.852 90 S HN 0.457 nan 8.310 nan 0.000 0.457 91 L N 0.256 121.405 121.223 -0.123 0.000 2.131 91 L HA 0.043 4.384 4.340 0.002 0.000 0.206 91 L C 1.974 178.630 176.870 -0.357 0.000 1.087 91 L CA 1.368 56.020 54.840 -0.313 0.000 0.767 91 L CB -0.648 41.137 42.059 -0.457 0.000 0.917 91 L HN 0.394 nan 8.230 nan 0.000 0.441 92 Y N -0.150 119.833 120.300 -0.529 0.000 2.102 92 Y HA -0.339 4.213 4.550 0.002 0.000 0.280 92 Y C 2.173 177.772 175.900 -0.501 0.000 1.178 92 Y CA 2.051 59.786 58.100 -0.608 0.000 1.146 92 Y CB -0.361 37.654 38.460 -0.742 0.000 0.968 92 Y HN 0.134 nan 8.280 nan 0.000 0.504 93 L N -0.137 120.852 121.223 -0.390 0.000 2.051 93 L HA -0.208 4.133 4.340 0.002 0.000 0.214 93 L C 1.724 178.368 176.870 -0.376 0.000 1.076 93 L CA 1.974 56.605 54.840 -0.349 0.000 0.758 93 L CB -0.857 41.106 42.059 -0.159 0.000 0.890 93 L HN 0.425 nan 8.230 nan 0.000 0.433 94 V N -3.255 116.450 119.914 -0.347 0.000 2.982 94 V HA 0.086 4.207 4.120 0.002 0.000 0.368 94 V C 1.698 177.578 176.094 -0.357 0.000 1.350 94 V CA -0.273 61.840 62.300 -0.312 0.000 1.251 94 V CB -0.128 31.548 31.823 -0.244 0.000 1.284 94 V HN 0.406 nan 8.190 nan 0.000 0.533 95 K N 0.498 120.628 120.400 -0.450 0.000 2.360 95 K HA -0.126 4.195 4.320 0.002 0.000 0.201 95 K C 1.127 177.526 176.600 -0.335 0.000 1.046 95 K CA 1.773 57.804 56.287 -0.426 0.000 0.940 95 K CB 0.031 32.224 32.500 -0.512 0.000 0.748 95 K HN 0.576 nan 8.250 nan 0.000 0.465 96 E N 1.071 121.087 120.200 -0.306 0.000 2.400 96 E HA -0.035 4.316 4.350 0.002 0.000 0.195 96 E C 0.907 177.388 176.600 -0.197 0.000 1.012 96 E CA 0.405 56.664 56.400 -0.234 0.000 0.875 96 E CB 0.294 29.865 29.700 -0.215 0.000 0.859 96 E HN 0.487 nan 8.360 nan 0.000 0.498 97 E N 0.691 120.765 120.200 -0.210 0.000 2.465 97 E HA 0.012 4.363 4.350 0.002 0.000 0.191 97 E C 1.758 178.242 176.600 -0.193 0.000 1.053 97 E CA -0.195 56.099 56.400 -0.178 0.000 0.869 97 E CB 0.071 29.672 29.700 -0.165 0.000 0.977 97 E HN 0.095 nan 8.360 nan 0.000 0.483 98 L N 1.890 122.977 121.223 -0.226 0.000 1.971 98 L HA -0.094 4.247 4.340 0.002 0.000 0.215 98 L C 0.862 177.617 176.870 -0.191 0.000 1.072 98 L CA 1.416 56.111 54.840 -0.241 0.000 0.758 98 L CB -1.083 40.816 42.059 -0.267 0.000 0.889 98 L HN 0.057 nan 8.230 nan 0.000 0.433 99 A N 0.896 123.624 122.820 -0.154 0.000 2.608 99 A HA -0.126 4.195 4.320 0.002 0.000 0.239 99 A C 0.580 178.050 177.584 -0.190 0.000 1.018 99 A CA 0.678 52.636 52.037 -0.131 0.000 0.766 99 A CB -0.768 18.177 19.000 -0.092 0.000 0.928 99 A HN 0.698 nan 8.150 nan 0.000 0.512 100 N N -0.100 118.433 118.700 -0.278 0.000 2.705 100 N HA -0.193 4.548 4.740 0.002 0.000 0.255 100 N C -0.113 175.081 175.510 -0.527 0.000 1.008 100 N CA 1.313 54.115 53.050 -0.413 0.000 0.742 100 N CB -1.501 36.966 38.487 -0.032 0.000 0.906 100 N HN 1.408 nan 8.380 nan 0.000 0.541 101 S N -1.261 113.973 115.700 -0.777 0.000 2.556 101 S HA 0.587 5.058 4.470 0.002 0.000 0.271 101 S C -0.817 173.533 174.600 -0.415 0.000 1.135 101 S CA -0.935 57.007 58.200 -0.431 0.000 0.858 101 S CB 1.610 64.686 63.200 -0.207 0.000 1.114 101 S HN 0.152 nan 8.310 nan 0.000 0.468 102 Y N 0.846 121.115 120.300 -0.051 0.000 2.309 102 Y HA 0.538 5.086 4.550 -0.003 0.000 0.327 102 Y C 0.229 176.176 175.900 0.077 0.000 1.172 102 Y CA -0.315 57.849 58.100 0.108 0.000 1.280 102 Y CB 1.261 39.799 38.460 0.130 0.000 1.234 102 Y HN 0.565 nan 8.280 nan 0.000 0.512 103 V N 5.865 126.000 119.914 0.368 0.000 2.378 103 V HA 0.396 4.517 4.120 0.002 0.000 0.288 103 V C -0.402 175.889 176.094 0.328 0.000 1.016 103 V CA -0.777 61.639 62.300 0.194 0.000 0.840 103 V CB 1.066 32.903 31.823 0.023 0.000 0.994 103 V HN 0.539 nan 8.190 nan 0.000 0.431 104 I N 3.810 124.502 120.570 0.203 0.000 2.436 104 I HA 0.422 4.593 4.170 0.002 0.000 0.289 104 I C -0.756 175.467 176.117 0.176 0.000 1.010 104 I CA -0.687 60.742 61.300 0.216 0.000 1.098 104 I CB 2.097 40.191 38.000 0.156 0.000 1.266 104 I HN 0.444 nan 8.210 nan 0.000 0.434 105 D N 5.378 125.903 120.400 0.209 0.000 2.336 105 D HA 0.214 4.855 4.640 0.002 0.000 0.249 105 D C 1.029 177.417 176.300 0.147 0.000 1.213 105 D CA 0.016 54.123 54.000 0.179 0.000 0.870 105 D CB 1.855 42.761 40.800 0.178 0.000 1.076 105 D HN 0.647 nan 8.370 nan 0.000 0.483 106 A N 3.482 126.378 122.820 0.126 0.000 2.032 106 A HA -0.181 4.140 4.320 0.002 0.000 0.221 106 A C 1.221 178.896 177.584 0.152 0.000 1.165 106 A CA 1.110 53.223 52.037 0.127 0.000 0.645 106 A CB -0.234 18.839 19.000 0.121 0.000 0.807 106 A HN 0.607 nan 8.150 nan 0.000 0.453 107 D N -0.057 120.435 120.400 0.152 0.000 3.008 107 D HA 0.107 4.748 4.640 0.002 0.000 0.242 107 D C -0.543 175.859 176.300 0.171 0.000 1.222 107 D CA -0.107 53.989 54.000 0.161 0.000 0.883 107 D CB -0.907 39.980 40.800 0.145 0.000 1.110 107 D HN 0.459 nan 8.370 nan 0.000 0.455 108 N N -0.129 118.674 118.700 0.173 0.000 2.235 108 N HA 0.251 4.992 4.740 0.002 0.000 0.293 108 N C -1.749 173.867 175.510 0.177 0.000 1.083 108 N CA -0.814 52.347 53.050 0.185 0.000 0.801 108 N CB 2.008 40.586 38.487 0.151 0.000 1.559 108 N HN 0.154 nan 8.380 nan 0.000 0.472 109 Y N 2.037 122.361 120.300 0.040 0.000 2.334 109 Y HA 0.581 5.133 4.550 0.004 0.000 0.328 109 Y C -1.213 174.608 175.900 -0.131 0.000 1.130 109 Y CA -0.713 57.297 58.100 -0.150 0.000 1.163 109 Y CB 0.763 39.022 38.460 -0.334 0.000 1.207 109 Y HN 0.336 nan 8.280 nan 0.000 0.471 110 L N 7.445 128.119 121.223 -0.915 0.000 2.319 110 L HA 0.292 4.633 4.340 0.002 0.000 0.281 110 L C -0.153 176.315 176.870 -0.671 0.000 1.005 110 L CA -0.429 54.133 54.840 -0.463 0.000 0.828 110 L CB 1.103 43.136 42.059 -0.043 0.000 1.227 110 L HN 0.804 nan 8.230 nan 0.000 0.415 111 F N 1.694 121.482 119.950 -0.271 0.000 2.293 111 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 111 F C 1.129 176.930 175.800 0.002 0.000 1.089 111 F CA 0.587 58.527 58.000 -0.100 0.000 1.377 111 F CB 0.180 39.212 39.000 0.053 0.000 1.051 111 F HN 0.401 nan 8.300 nan 0.000 0.511 112 K N -0.803 119.691 120.400 0.157 0.000 2.508 112 K HA 0.313 4.634 4.320 0.002 0.000 0.260 112 K C -1.122 175.297 176.600 -0.302 0.000 0.949 112 K CA -1.031 55.218 56.287 -0.063 0.000 0.834 112 K CB 1.154 33.625 32.500 -0.048 0.000 1.365 112 K HN -0.340 nan 8.250 nan 0.000 0.437 113 N N 3.336 121.599 118.700 -0.727 0.000 2.421 113 N HA 0.020 4.761 4.740 0.002 0.000 0.260 113 N C 0.107 175.376 175.510 -0.400 0.000 1.173 113 N CA -0.383 52.202 53.050 -0.776 0.000 0.960 113 N CB 0.477 38.386 38.487 -0.963 0.000 1.273 113 N HN 0.760 nan 8.380 nan 0.000 0.497 114 M N 2.243 121.558 119.600 -0.476 0.000 2.738 114 M HA 0.329 4.810 4.480 0.002 0.000 0.295 114 M C -1.385 174.619 176.300 -0.493 0.000 1.266 114 M CA -0.252 54.829 55.300 -0.366 0.000 0.985 114 M CB -1.187 31.263 32.600 -0.251 0.000 1.365 114 M HN -0.039 nan 8.290 nan 0.000 0.492 115 F N 2.578 122.402 119.950 -0.211 0.000 2.422 115 F HA 0.711 5.235 4.527 -0.004 0.000 0.333 115 F C 0.532 176.288 175.800 -0.073 0.000 1.095 115 F CA -0.397 57.427 58.000 -0.293 0.000 1.038 115 F CB 1.204 39.940 39.000 -0.441 0.000 1.156 115 F HN 0.261 nan 8.300 nan 0.000 0.483 116 R N 0.942 121.620 120.500 0.295 0.000 2.668 116 R HA 0.392 4.733 4.340 0.002 0.000 0.272 116 R C -0.796 175.662 176.300 0.262 0.000 1.019 116 R CA -0.923 55.306 56.100 0.215 0.000 0.894 116 R CB 1.121 31.507 30.300 0.144 0.000 1.228 116 R HN 0.544 nan 8.270 nan 0.000 0.460 117 N N 0.081 118.876 118.700 0.158 0.000 2.251 117 N HA -0.049 4.692 4.740 0.002 0.000 0.217 117 N C -0.347 175.196 175.510 0.055 0.000 1.124 117 N CA -0.032 53.105 53.050 0.146 0.000 0.843 117 N CB 0.159 38.721 38.487 0.125 0.000 1.024 117 N HN 0.733 nan 8.380 nan 0.000 0.501 118 D N -1.188 119.213 120.400 0.002 0.000 2.433 118 D HA 0.077 4.718 4.640 0.002 0.000 0.211 118 D C 0.436 176.654 176.300 -0.138 0.000 1.114 118 D CA -0.495 53.479 54.000 -0.043 0.000 0.837 118 D CB 0.186 40.971 40.800 -0.026 0.000 0.984 118 D HN -0.020 nan 8.370 nan 0.000 0.505 119 L N 1.610 122.666 121.223 -0.279 0.000 2.554 119 L HA 0.064 4.405 4.340 0.002 0.000 0.293 119 L C 1.497 178.109 176.870 -0.429 0.000 1.252 119 L CA 1.510 56.033 54.840 -0.527 0.000 0.862 119 L CB 0.919 42.233 42.059 -1.241 0.000 1.113 119 L HN 0.388 nan 8.230 nan 0.000 0.510 120 T N 0.404 114.785 114.554 -0.287 0.000 2.986 120 T HA 0.221 4.572 4.350 0.002 0.000 0.264 120 T C 0.418 175.112 174.700 -0.010 0.000 0.964 120 T CA -0.453 61.586 62.100 -0.102 0.000 0.895 120 T CB 0.432 69.255 68.868 -0.075 0.000 1.163 120 T HN 0.691 nan 8.240 nan 0.000 0.517 121 R N 0.350 120.825 120.500 -0.041 0.000 2.836 121 R HA 0.761 5.102 4.340 0.002 0.000 0.269 121 R C -1.145 175.228 176.300 0.122 0.000 1.010 121 R CA -0.858 55.301 56.100 0.098 0.000 0.930 121 R CB 0.942 31.311 30.300 0.115 0.000 1.218 121 R HN -0.056 nan 8.270 nan 0.000 0.473 122 S N 1.042 116.817 115.700 0.124 0.000 2.544 122 S HA 0.129 4.600 4.470 0.002 0.000 0.290 122 S C -0.435 174.016 174.600 -0.247 0.000 1.276 122 S CA 0.132 58.256 58.200 -0.127 0.000 1.075 122 S CB 0.383 63.477 63.200 -0.177 0.000 0.849 122 S HN 0.500 nan 8.310 nan 0.000 0.494 123 T N 3.114 117.426 114.554 -0.403 0.000 2.900 123 T HA 0.433 4.784 4.350 0.002 0.000 0.295 123 T C -1.416 173.065 174.700 -0.364 0.000 1.044 123 T CA -0.420 61.481 62.100 -0.332 0.000 0.995 123 T CB 0.785 69.468 68.868 -0.307 0.000 1.072 123 T HN 0.401 nan 8.240 nan 0.000 0.473 124 Y N 1.309 121.527 120.300 -0.137 0.000 2.356 124 Y HA 0.480 5.031 4.550 0.002 0.000 0.334 124 Y C -0.520 175.408 175.900 0.047 0.000 0.958 124 Y CA -1.811 56.316 58.100 0.045 0.000 1.196 124 Y CB 0.600 39.064 38.460 0.005 0.000 1.137 124 Y HN 0.584 nan 8.280 nan 0.000 0.485 125 F N 2.425 122.479 119.950 0.174 0.000 2.423 125 F HA 0.217 4.741 4.527 -0.004 0.000 0.356 125 F C 0.920 176.755 175.800 0.058 0.000 1.170 125 F CA -0.265 57.773 58.000 0.063 0.000 1.163 125 F CB 0.620 39.637 39.000 0.027 0.000 1.318 125 F HN 0.311 nan 8.300 nan 0.000 0.569 126 S N 3.203 118.979 115.700 0.127 0.000 2.610 126 S HA 0.709 5.180 4.470 0.002 0.000 0.273 126 S C -0.426 174.232 174.600 0.096 0.000 1.274 126 S CA -0.735 57.521 58.200 0.094 0.000 1.023 126 S CB 0.987 64.222 63.200 0.060 0.000 0.962 126 S HN 0.421 nan 8.310 nan 0.000 0.523 127 V N 2.800 122.769 119.914 0.092 0.000 2.769 127 V HA 0.624 4.745 4.120 0.002 0.000 0.312 127 V C -1.052 175.121 176.094 0.131 0.000 1.061 127 V CA -1.087 61.273 62.300 0.100 0.000 0.931 127 V CB 1.170 33.028 31.823 0.057 0.000 1.010 127 V HN 0.871 nan 8.190 nan 0.000 0.433 128 Y N 3.193 123.525 120.300 0.053 0.000 2.327 128 Y HA 0.589 5.140 4.550 0.001 0.000 0.336 128 Y C 0.507 176.442 175.900 0.059 0.000 1.035 128 Y CA -0.551 57.593 58.100 0.073 0.000 1.165 128 Y CB 1.107 39.605 38.460 0.063 0.000 1.181 128 Y HN 0.684 nan 8.280 nan 0.000 0.494 129 R N 5.663 125.775 120.500 -0.646 0.000 2.233 129 R HA 0.068 4.409 4.340 0.002 0.000 0.334 129 R C 0.849 176.801 176.300 -0.580 0.000 1.037 129 R CA -0.272 55.585 56.100 -0.405 0.000 0.920 129 R CB 1.114 31.306 30.300 -0.179 0.000 1.137 129 R HN 0.905 nan 8.270 nan 0.000 0.492 130 E N 2.009 122.099 120.200 -0.183 0.000 2.150 130 E HA -0.147 4.204 4.350 0.002 0.000 0.193 130 E C 0.694 177.304 176.600 0.017 0.000 0.985 130 E CA 1.160 57.618 56.400 0.097 0.000 0.814 130 E CB 0.382 30.225 29.700 0.237 0.000 0.752 130 E HN 0.675 nan 8.360 nan 0.000 0.466 131 D N -0.662 119.731 120.400 -0.011 0.000 2.105 131 D HA -0.085 4.556 4.640 0.002 0.000 0.277 131 D C 0.063 176.360 176.300 -0.005 0.000 1.144 131 D CA -0.070 53.932 54.000 0.003 0.000 1.004 131 D CB 0.397 41.201 40.800 0.007 0.000 1.150 131 D HN 0.102 nan 8.370 nan 0.000 0.494 132 C N 0.374 119.683 119.300 0.015 0.000 3.140 132 C HA 0.507 4.968 4.460 0.002 0.000 0.374 132 C C -0.803 174.223 174.990 0.060 0.000 1.055 132 C CA -0.192 58.847 59.018 0.035 0.000 1.315 132 C CB -0.260 27.489 27.740 0.014 0.000 1.732 132 C HN 0.632 nan 8.230 nan 0.000 0.532 133 T N 3.760 118.374 114.554 0.100 0.000 2.858 133 T HA 0.605 4.956 4.350 0.002 0.000 0.285 133 T C -0.660 174.126 174.700 0.144 0.000 1.052 133 T CA -0.595 61.557 62.100 0.085 0.000 1.009 133 T CB 1.374 70.266 68.868 0.041 0.000 1.241 133 T HN 0.775 nan 8.240 nan 0.000 0.542 134 N N 1.514 120.277 118.700 0.104 0.000 2.419 134 N HA 0.475 5.216 4.740 0.002 0.000 0.264 134 N C -0.467 175.069 175.510 0.043 0.000 1.031 134 N CA -0.603 52.528 53.050 0.134 0.000 0.951 134 N CB 1.074 39.628 38.487 0.112 0.000 1.101 134 N HN 0.627 nan 8.380 nan 0.000 0.488 135 E N 0.274 120.439 120.200 -0.058 0.000 2.350 135 E HA 0.342 4.693 4.350 0.002 0.000 0.243 135 E C -0.934 175.562 176.600 -0.174 0.000 0.959 135 E CA -0.578 55.675 56.400 -0.246 0.000 0.883 135 E CB 0.790 30.172 29.700 -0.530 0.000 1.820 135 E HN 0.361 nan 8.360 nan 0.000 0.441 136 W N 1.016 121.932 121.300 -0.640 0.000 2.376 136 W HA 0.457 5.118 4.660 0.001 0.000 0.312 136 W C -0.771 175.397 176.519 -0.585 0.000 1.060 136 W CA -0.705 56.366 57.345 -0.457 0.000 1.221 136 W CB 0.089 29.340 29.460 -0.348 0.000 1.281 136 W HN 0.253 nan 8.180 nan 0.000 0.456 137 F N 3.463 123.436 119.950 0.039 0.000 2.443 137 F HA 0.451 4.979 4.527 0.001 0.000 0.335 137 F C 0.292 176.102 175.800 0.017 0.000 1.104 137 F CA -0.969 57.040 58.000 0.016 0.000 1.013 137 F CB 0.880 39.879 39.000 -0.002 0.000 1.136 137 F HN -0.154 nan 8.300 nan 0.000 0.470 138 L N 4.289 125.659 121.223 0.245 0.000 2.283 138 L HA 0.368 4.709 4.340 0.002 0.000 0.287 138 L C -0.604 176.478 176.870 0.354 0.000 1.073 138 L CA -0.649 54.332 54.840 0.234 0.000 0.822 138 L CB 0.721 42.897 42.059 0.194 0.000 1.186 138 L HN 0.321 nan 8.230 nan 0.000 0.436 139 V N 5.371 125.442 119.914 0.262 0.000 2.320 139 V HA 0.299 4.420 4.120 0.002 0.000 0.265 139 V C -0.443 175.824 176.094 0.288 0.000 1.048 139 V CA -0.446 61.973 62.300 0.198 0.000 0.865 139 V CB -0.220 31.664 31.823 0.102 0.000 1.043 139 V HN 0.588 nan 8.190 nan 0.000 0.474 140 Y N 2.409 122.768 120.300 0.098 0.000 2.581 140 Y HA 0.936 5.488 4.550 0.003 0.000 0.345 140 Y C 0.474 176.435 175.900 0.100 0.000 1.036 140 Y CA -0.833 57.335 58.100 0.113 0.000 1.042 140 Y CB 1.472 40.037 38.460 0.174 0.000 1.289 140 Y HN 0.536 nan 8.280 nan 0.000 0.471 141 G N 0.526 109.463 108.800 0.228 0.000 2.630 141 G HA2 0.223 4.184 3.960 0.002 0.000 0.223 141 G HA3 0.223 4.184 3.960 0.002 0.000 0.223 141 G C -0.700 174.230 174.900 0.049 0.000 1.434 141 G CA -0.295 44.849 45.100 0.073 0.000 1.057 141 G HN 0.773 nan 8.290 nan 0.000 0.570 142 D N -0.208 120.146 120.400 -0.077 0.000 2.349 142 D HA 0.072 4.713 4.640 0.002 0.000 0.215 142 D C 1.207 177.256 176.300 -0.418 0.000 1.016 142 D CA 0.735 54.581 54.000 -0.256 0.000 0.870 142 D CB 0.310 41.008 40.800 -0.169 0.000 0.917 142 D HN 0.379 nan 8.370 nan 0.000 0.524 143 D N -0.854 119.441 120.400 -0.175 0.000 2.354 143 D HA -0.135 4.506 4.640 0.002 0.000 0.209 143 D C 0.206 176.547 176.300 0.070 0.000 1.015 143 D CA -0.040 53.909 54.000 -0.085 0.000 0.867 143 D CB -0.238 40.601 40.800 0.065 0.000 0.933 143 D HN 0.102 nan 8.370 nan 0.000 0.520 144 Y N -0.969 119.486 120.300 0.258 0.000 4.841 144 Y HA -0.250 4.300 4.550 0.001 0.000 0.242 144 Y C 0.286 176.337 175.900 0.252 0.000 1.002 144 Y CA -0.048 58.192 58.100 0.234 0.000 2.011 144 Y CB -2.475 36.045 38.460 0.100 0.000 1.554 144 Y HN 0.129 nan 8.280 nan 0.000 0.618 145 K N 1.037 121.685 120.400 0.414 0.000 2.322 145 K HA 0.523 4.844 4.320 0.002 0.000 0.283 145 K C -0.087 176.570 176.600 0.095 0.000 1.042 145 K CA -0.224 56.155 56.287 0.152 0.000 0.958 145 K CB 0.678 33.293 32.500 0.192 0.000 0.984 145 K HN 0.001 nan 8.250 nan 0.000 0.473 146 V N 5.821 125.712 119.914 -0.038 0.000 2.529 146 V HA -0.028 4.093 4.120 0.002 0.000 0.292 146 V C 0.882 177.024 176.094 0.080 0.000 1.028 146 V CA 0.041 62.389 62.300 0.080 0.000 1.074 146 V CB 1.206 33.085 31.823 0.094 0.000 0.958 146 V HN 0.872 nan 8.190 nan 0.000 0.481 147 Q N 2.189 122.064 119.800 0.125 0.000 2.349 147 Q HA 0.243 4.584 4.340 0.002 0.000 0.209 147 Q C 0.138 176.180 176.000 0.070 0.000 0.920 147 Q CA 0.587 56.442 55.803 0.086 0.000 0.901 147 Q CB 0.636 29.426 28.738 0.086 0.000 1.021 147 Q HN 0.877 nan 8.270 nan 0.000 0.519 148 D N -1.475 118.977 120.400 0.086 0.000 2.622 148 D HA 0.476 5.117 4.640 0.002 0.000 0.255 148 D C -1.547 174.789 176.300 0.061 0.000 1.246 148 D CA -0.444 53.589 54.000 0.054 0.000 0.795 148 D CB 1.821 42.639 40.800 0.030 0.000 1.369 148 D HN -0.148 nan 8.370 nan 0.000 0.425 149 I N 2.067 122.641 120.570 0.007 0.000 2.468 149 I HA 0.445 4.616 4.170 0.002 0.000 0.285 149 I C -0.913 175.132 176.117 -0.119 0.000 1.039 149 I CA -0.796 60.488 61.300 -0.027 0.000 1.074 149 I CB 1.484 39.457 38.000 -0.045 0.000 1.228 149 I HN 0.288 nan 8.210 nan 0.000 0.436 150 I N 4.982 125.512 120.570 -0.066 0.000 2.569 150 I HA 0.643 4.814 4.170 0.002 0.000 0.296 150 I C -0.565 175.479 176.117 -0.121 0.000 1.028 150 I CA -0.827 60.408 61.300 -0.109 0.000 1.082 150 I CB 1.668 39.661 38.000 -0.011 0.000 1.264 150 I HN 0.090 nan 8.210 nan 0.000 0.429 151 V N 4.841 124.586 119.914 -0.282 0.000 2.546 151 V HA 0.550 4.671 4.120 0.002 0.000 0.284 151 V C -0.049 176.075 176.094 0.050 0.000 1.050 151 V CA 0.135 62.296 62.300 -0.231 0.000 0.981 151 V CB 0.771 32.392 31.823 -0.336 0.000 0.990 151 V HN 0.959 nan 8.190 nan 0.000 0.474 152 D N 1.459 121.998 120.400 0.233 0.000 2.808 152 D HA 0.197 4.838 4.640 0.002 0.000 0.294 152 D C -1.505 175.036 176.300 0.401 0.000 1.278 152 D CA -0.416 53.736 54.000 0.253 0.000 0.756 152 D CB 2.358 43.264 40.800 0.177 0.000 1.271 152 D HN 0.510 nan 8.370 nan 0.000 0.425 153 S N 1.131 116.963 115.700 0.220 0.000 2.566 153 S HA 0.685 5.156 4.470 0.002 0.000 0.324 153 S C 0.029 174.677 174.600 0.080 0.000 1.081 153 S CA -0.710 57.610 58.200 0.201 0.000 1.105 153 S CB 1.652 64.916 63.200 0.108 0.000 0.981 153 S HN 0.592 nan 8.310 nan 0.000 0.464 154 K N 0.805 121.259 120.400 0.089 0.000 2.743 154 K HA 0.675 4.996 4.320 0.002 0.000 0.293 154 K C -1.565 174.976 176.600 -0.098 0.000 0.874 154 K CA -1.033 55.180 56.287 -0.123 0.000 0.675 154 K CB 0.288 32.579 32.500 -0.349 0.000 1.317 154 K HN 0.545 nan 8.250 nan 0.000 0.354 155 A N -0.234 122.449 122.820 -0.228 0.000 2.288 155 A HA 0.932 5.253 4.320 0.002 0.000 0.328 155 A C 0.261 177.675 177.584 -0.282 0.000 1.123 155 A CA 0.055 51.977 52.037 -0.191 0.000 0.861 155 A CB 1.068 19.993 19.000 -0.125 0.000 1.272 155 A HN 1.497 nan 8.150 nan 0.000 0.490 156 G N -0.108 108.475 108.800 -0.362 0.000 2.320 156 G HA2 0.306 4.267 3.960 0.002 0.000 0.274 156 G HA3 0.306 4.267 3.960 0.002 0.000 0.274 156 G C -1.524 173.380 174.900 0.008 0.000 1.324 156 G CA -1.026 44.025 45.100 -0.082 0.000 0.957 156 G HN 0.690 nan 8.290 nan 0.000 0.481 157 R N 0.265 120.949 120.500 0.306 0.000 2.294 157 R HA 0.632 4.973 4.340 0.002 0.000 0.319 157 R C -0.001 176.442 176.300 0.240 0.000 0.984 157 R CA -0.418 55.858 56.100 0.295 0.000 0.861 157 R CB 0.669 31.228 30.300 0.431 0.000 1.104 157 R HN 0.733 nan 8.270 nan 0.000 0.451 158 I N -0.748 119.857 120.570 0.059 0.000 2.846 158 I HA 0.408 4.579 4.170 0.002 0.000 0.307 158 I C -0.390 175.654 176.117 -0.123 0.000 1.053 158 I CA -1.477 59.747 61.300 -0.126 0.000 1.050 158 I CB 1.019 38.843 38.000 -0.293 0.000 1.239 158 I HN 0.092 nan 8.210 nan 0.000 0.439 159 L N 3.007 124.111 121.223 -0.198 0.000 2.534 159 L HA 0.152 4.492 4.340 0.002 0.000 0.271 159 L C 0.898 177.703 176.870 -0.108 0.000 1.178 159 L CA 1.032 55.741 54.840 -0.218 0.000 0.907 159 L CB 0.680 42.575 42.059 -0.273 0.000 1.164 159 L HN 0.755 nan 8.230 nan 0.000 0.482 160 S N 1.989 117.693 115.700 0.007 0.000 2.575 160 S HA 0.327 4.798 4.470 0.002 0.000 0.237 160 S C 1.188 175.841 174.600 0.088 0.000 0.975 160 S CA 0.236 58.456 58.200 0.034 0.000 0.960 160 S CB 0.315 63.552 63.200 0.062 0.000 0.822 160 S HN 0.994 nan 8.310 nan 0.000 0.472 161 G N 0.909 109.790 108.800 0.134 0.000 2.132 161 G HA2 -0.200 3.761 3.960 0.002 0.000 0.228 161 G HA3 -0.200 3.761 3.960 0.002 0.000 0.228 161 G C -0.213 174.843 174.900 0.260 0.000 1.000 161 G CA 0.002 45.216 45.100 0.190 0.000 0.693 161 G HN 0.502 nan 8.290 nan 0.000 0.515 162 V N 0.379 120.485 119.914 0.319 0.000 2.789 162 V HA 0.793 4.914 4.120 0.002 0.000 0.300 162 V C -0.032 176.341 176.094 0.464 0.000 1.184 162 V CA 0.002 62.493 62.300 0.319 0.000 0.930 162 V CB 1.997 33.865 31.823 0.075 0.000 1.041 162 V HN 1.458 nan 8.190 nan 0.000 0.430 163 S N 4.247 120.273 115.700 0.543 0.000 2.615 163 S HA 0.871 5.342 4.470 0.002 0.000 0.269 163 S C -1.407 173.390 174.600 0.328 0.000 1.161 163 S CA -0.747 57.741 58.200 0.481 0.000 0.817 163 S CB 2.452 65.933 63.200 0.468 0.000 1.131 163 S HN 0.889 nan 8.310 nan 0.000 0.467 164 F N 0.459 120.193 119.950 -0.360 0.000 2.565 164 F HA 0.810 5.342 4.527 0.007 0.000 0.313 164 F C -2.262 172.961 175.800 -0.962 0.000 1.091 164 F CA -0.694 56.968 58.000 -0.564 0.000 0.915 164 F CB 1.467 40.133 39.000 -0.558 0.000 1.208 164 F HN 0.753 nan 8.300 nan 0.000 0.453 165 W N 4.704 125.612 121.300 -0.653 0.000 2.781 165 W HA 0.339 5.002 4.660 0.005 0.000 0.333 165 W C -1.165 175.067 176.519 -0.478 0.000 1.047 165 W CA -0.686 56.459 57.345 -0.333 0.000 1.236 165 W CB 1.366 30.700 29.460 -0.210 0.000 1.394 165 W HN 0.534 nan 8.180 nan 0.000 0.466 166 D N 0.785 121.224 120.400 0.064 0.000 2.329 166 D HA 0.479 5.119 4.640 0.002 0.000 0.246 166 D C 1.272 177.609 176.300 0.063 0.000 1.111 166 D CA -0.238 53.828 54.000 0.111 0.000 0.941 166 D CB 1.035 41.969 40.800 0.222 0.000 1.169 166 D HN 0.383 nan 8.370 nan 0.000 0.441 167 A N 1.729 124.571 122.820 0.037 0.000 1.881 167 A HA -0.169 4.152 4.320 0.002 0.000 0.219 167 A C -0.230 177.367 177.584 0.021 0.000 1.215 167 A CA 2.049 54.092 52.037 0.011 0.000 0.648 167 A CB -2.029 16.977 19.000 0.010 0.000 0.832 167 A HN 0.771 nan 8.150 nan 0.000 0.455 168 P HA -0.099 nan 4.420 nan 0.000 0.217 168 P C 1.410 178.743 177.300 0.055 0.000 1.150 168 P CA 1.839 64.963 63.100 0.039 0.000 0.832 168 P CB -0.374 31.358 31.700 0.053 0.000 0.787 169 T N 0.017 114.633 114.554 0.104 0.000 2.770 169 T HA 0.010 4.361 4.350 0.002 0.000 0.263 169 T C 2.061 176.837 174.700 0.128 0.000 1.039 169 T CA 1.515 63.710 62.100 0.159 0.000 1.142 169 T CB -0.820 68.207 68.868 0.266 0.000 0.868 169 T HN 0.043 nan 8.240 nan 0.000 0.435 170 A N 1.493 124.375 122.820 0.103 0.000 1.917 170 A HA -0.213 4.108 4.320 0.002 0.000 0.219 170 A C 2.141 179.691 177.584 -0.057 0.000 1.182 170 A CA 2.293 54.334 52.037 0.007 0.000 0.633 170 A CB -0.741 18.239 19.000 -0.033 0.000 0.819 170 A HN 0.663 nan 8.150 nan 0.000 0.448 171 E N -0.277 119.892 120.200 -0.052 0.000 2.058 171 E HA -0.256 4.095 4.350 0.002 0.000 0.194 171 E C 2.055 178.568 176.600 -0.146 0.000 0.997 171 E CA 1.768 58.114 56.400 -0.090 0.000 0.801 171 E CB -0.153 29.510 29.700 -0.063 0.000 0.746 171 E HN 0.614 nan 8.360 nan 0.000 0.450 172 K N -0.065 120.254 120.400 -0.134 0.000 2.057 172 K HA -0.100 4.221 4.320 0.002 0.000 0.206 172 K C 2.173 178.478 176.600 -0.491 0.000 1.050 172 K CA 1.327 57.442 56.287 -0.286 0.000 0.935 172 K CB -0.089 32.347 32.500 -0.106 0.000 0.715 172 K HN 0.190 nan 8.250 nan 0.000 0.439 173 I N 0.261 120.750 120.570 -0.136 0.000 2.113 173 I HA -0.299 3.872 4.170 0.002 0.000 0.238 173 I C 2.036 178.119 176.117 -0.057 0.000 1.070 173 I CA 1.059 62.388 61.300 0.049 0.000 1.332 173 I CB -0.205 37.816 38.000 0.035 0.000 1.044 173 I HN -0.063 nan 8.210 nan 0.000 0.402 174 V N 0.282 120.118 119.914 -0.129 0.000 2.546 174 V HA -0.330 3.791 4.120 0.002 0.000 0.254 174 V C 2.533 178.546 176.094 -0.134 0.000 1.076 174 V CA 2.212 64.425 62.300 -0.144 0.000 1.087 174 V CB -0.747 30.972 31.823 -0.173 0.000 0.674 174 V HN 0.575 nan 8.190 nan 0.000 0.470 175 S N -0.982 114.576 115.700 -0.236 0.000 2.461 175 S HA -0.025 4.446 4.470 0.002 0.000 0.228 175 S C 1.727 176.235 174.600 -0.154 0.000 1.005 175 S CA 0.909 58.961 58.200 -0.247 0.000 0.942 175 S CB -0.357 62.614 63.200 -0.382 0.000 0.776 175 S HN 0.614 nan 8.310 nan 0.000 0.514 176 F N 0.606 120.584 119.950 0.046 0.000 2.317 176 F HA 0.285 4.812 4.527 0.001 0.000 0.293 176 F C 2.075 177.960 175.800 0.142 0.000 1.085 176 F CA 0.123 58.175 58.000 0.087 0.000 1.390 176 F CB -0.145 38.908 39.000 0.088 0.000 1.077 176 F HN 0.171 nan 8.300 nan 0.000 0.517 177 I N 0.383 121.121 120.570 0.280 0.000 2.099 177 I HA -0.329 3.842 4.170 0.002 0.000 0.239 177 I C 2.052 178.348 176.117 0.298 0.000 1.066 177 I CA 1.409 62.849 61.300 0.234 0.000 1.324 177 I CB -0.395 37.594 38.000 -0.019 0.000 1.037 177 I HN 0.063 nan 8.210 nan 0.000 0.401 178 D N 1.101 121.604 120.400 0.173 0.000 2.127 178 D HA -0.213 4.428 4.640 0.002 0.000 0.190 178 D C 2.178 178.621 176.300 0.239 0.000 1.000 178 D CA 1.477 55.587 54.000 0.183 0.000 0.839 178 D CB -0.294 40.548 40.800 0.069 0.000 0.955 178 D HN 0.310 nan 8.370 nan 0.000 0.446 179 K N 0.573 121.094 120.400 0.203 0.000 2.063 179 K HA -0.111 4.210 4.320 0.002 0.000 0.208 179 K C 2.195 178.918 176.600 0.205 0.000 1.048 179 K CA 1.208 57.609 56.287 0.191 0.000 0.928 179 K CB -0.190 32.425 32.500 0.192 0.000 0.713 179 K HN 0.061 nan 8.250 nan 0.000 0.442 180 A N 1.276 124.253 122.820 0.262 0.000 1.865 180 A HA -0.239 4.082 4.320 0.002 0.000 0.217 180 A C 2.120 179.790 177.584 0.142 0.000 1.191 180 A CA 1.632 53.799 52.037 0.216 0.000 0.623 180 A CB -0.974 18.246 19.000 0.367 0.000 0.826 180 A HN 0.443 nan 8.150 nan 0.000 0.444 181 Y N 0.914 121.245 120.300 0.052 0.000 2.030 181 Y HA -0.251 4.301 4.550 0.002 0.000 0.274 181 Y C 2.498 178.408 175.900 0.016 0.000 1.153 181 Y CA 2.942 60.899 58.100 -0.239 0.000 1.115 181 Y CB -0.569 37.716 38.460 -0.293 0.000 0.969 181 Y HN 0.257 nan 8.280 nan 0.000 0.488 182 V N 0.256 120.291 119.914 0.202 0.000 3.026 182 V HA -0.175 3.946 4.120 0.002 0.000 0.265 182 V C 2.127 178.244 176.094 0.038 0.000 1.121 182 V CA 2.111 64.474 62.300 0.106 0.000 1.142 182 V CB -1.363 30.574 31.823 0.189 0.000 0.730 182 V HN 0.649 nan 8.190 nan 0.000 0.503 183 S N 0.406 116.139 115.700 0.055 0.000 2.402 183 S HA 0.173 4.644 4.470 0.002 0.000 0.229 183 S C 2.002 176.594 174.600 -0.013 0.000 1.021 183 S CA 1.542 59.762 58.200 0.033 0.000 0.974 183 S CB -0.350 62.877 63.200 0.045 0.000 0.800 183 S HN 1.968 nan 8.310 nan 0.000 0.484 184 G N 0.260 109.045 108.800 -0.025 0.000 2.213 184 G HA2 -0.192 3.769 3.960 0.002 0.000 0.236 184 G HA3 -0.192 3.769 3.960 0.002 0.000 0.236 184 G C -0.307 174.456 174.900 -0.227 0.000 0.991 184 G CA 0.094 45.124 45.100 -0.117 0.000 0.629 184 G HN 0.650 nan 8.290 nan 0.000 0.517 185 E N -0.487 119.618 120.200 -0.159 0.000 2.220 185 E HA 0.644 4.995 4.350 0.002 0.000 0.256 185 E C -0.057 176.413 176.600 -0.218 0.000 0.881 185 E CA -0.782 55.466 56.400 -0.253 0.000 0.766 185 E CB 0.668 30.282 29.700 -0.144 0.000 1.187 185 E HN 0.757 nan 8.360 nan 0.000 0.419 186 F N -0.750 118.960 119.950 -0.400 0.000 3.266 186 F HA 0.140 4.668 4.527 0.002 0.000 0.360 186 F C 0.350 175.896 175.800 -0.422 0.000 1.242 186 F CA -0.401 57.232 58.000 -0.611 0.000 0.887 186 F CB -0.543 37.747 39.000 -1.183 0.000 1.656 186 F HN 0.216 nan 8.300 nan 0.000 0.491 187 V N 1.274 120.871 119.914 -0.529 0.000 2.324 187 V HA -0.303 3.818 4.120 0.002 0.000 0.250 187 V C 1.353 177.441 176.094 -0.010 0.000 1.060 187 V CA 2.720 64.895 62.300 -0.208 0.000 1.042 187 V CB -0.724 31.011 31.823 -0.146 0.000 0.650 187 V HN 0.455 nan 8.190 nan 0.000 0.450 188 D N -0.440 119.926 120.400 -0.056 0.000 2.349 188 D HA 0.194 4.835 4.640 0.002 0.000 0.214 188 D C 0.434 176.710 176.300 -0.040 0.000 1.063 188 D CA -0.017 53.957 54.000 -0.044 0.000 0.847 188 D CB -0.258 40.524 40.800 -0.030 0.000 0.933 188 D HN 0.343 nan 8.370 nan 0.000 0.513 189 L N 1.377 122.615 121.223 0.025 0.000 2.410 189 L HA 0.183 4.523 4.340 0.002 0.000 0.273 189 L C -0.110 176.911 176.870 0.251 0.000 1.144 189 L CA -0.583 54.345 54.840 0.148 0.000 0.863 189 L CB -0.022 42.099 42.059 0.103 0.000 1.140 189 L HN -0.036 nan 8.230 nan 0.000 0.463 190 Y N 2.449 122.903 120.300 0.257 0.000 2.379 190 Y HA -0.084 4.467 4.550 0.002 0.000 0.337 190 Y C 1.251 177.321 175.900 0.283 0.000 1.238 190 Y CA -0.142 58.071 58.100 0.188 0.000 1.405 190 Y CB 0.474 38.873 38.460 -0.102 0.000 1.310 190 Y HN 0.664 nan 8.280 nan 0.000 0.569 191 W N 1.470 122.968 121.300 0.330 0.000 2.392 191 W HA -0.159 4.501 4.660 0.001 0.000 0.279 191 W C -0.005 176.624 176.519 0.183 0.000 1.225 191 W CA 1.382 58.826 57.345 0.164 0.000 1.233 191 W CB -0.617 28.834 29.460 -0.015 0.000 1.122 191 W HN 0.601 nan 8.180 nan 0.000 0.561 192 D N 1.138 121.116 120.400 -0.705 0.000 2.309 192 D HA -0.190 4.451 4.640 0.002 0.000 0.212 192 D C 1.449 177.769 176.300 0.033 0.000 0.968 192 D CA 1.446 55.025 54.000 -0.702 0.000 0.882 192 D CB -0.505 39.915 40.800 -0.633 0.000 0.918 192 D HN 0.199 nan 8.370 nan 0.000 0.503 193 N N -0.299 118.559 118.700 0.263 0.000 2.309 193 N HA -0.075 4.666 4.740 0.002 0.000 0.182 193 N C 1.418 177.023 175.510 0.158 0.000 1.018 193 N CA 0.663 53.904 53.050 0.319 0.000 0.876 193 N CB 0.053 38.760 38.487 0.365 0.000 0.972 193 N HN 0.064 nan 8.380 nan 0.000 0.434 194 M N -0.231 119.466 119.600 0.162 0.000 2.159 194 M HA -0.065 4.416 4.480 0.002 0.000 0.263 194 M C 1.702 178.013 176.300 0.019 0.000 1.063 194 M CA 0.985 56.362 55.300 0.129 0.000 1.110 194 M CB -0.699 32.039 32.600 0.231 0.000 1.374 194 M HN 0.025 nan 8.290 nan 0.000 0.411 195 V N 0.187 120.107 119.914 0.010 0.000 2.300 195 V HA -0.210 3.911 4.120 0.002 0.000 0.241 195 V C 2.376 178.504 176.094 0.057 0.000 1.034 195 V CA 1.816 64.153 62.300 0.063 0.000 1.021 195 V CB -0.870 31.035 31.823 0.136 0.000 0.662 195 V HN 0.432 nan 8.190 nan 0.000 0.458 196 K N 0.381 120.820 120.400 0.065 0.000 2.160 196 K HA -0.254 4.067 4.320 0.002 0.000 0.206 196 K C 1.342 177.888 176.600 -0.090 0.000 1.047 196 K CA 2.216 58.486 56.287 -0.029 0.000 0.930 196 K CB -0.262 32.133 32.500 -0.174 0.000 0.720 196 K HN 0.461 nan 8.250 nan 0.000 0.450 197 D N 0.031 120.374 120.400 -0.095 0.000 2.328 197 D HA 0.025 4.665 4.640 0.002 0.000 0.221 197 D C -0.029 176.150 176.300 -0.202 0.000 1.072 197 D CA 0.244 54.165 54.000 -0.132 0.000 0.850 197 D CB 0.349 41.088 40.800 -0.102 0.000 0.922 197 D HN 0.292 nan 8.370 nan 0.000 0.516 198 N N 0.524 119.089 118.700 -0.225 0.000 2.286 198 N HA 0.004 4.745 4.740 0.002 0.000 0.245 198 N C 1.199 176.654 175.510 -0.092 0.000 1.363 198 N CA -0.196 52.666 53.050 -0.313 0.000 0.822 198 N CB 0.795 38.731 38.487 -0.918 0.000 1.345 198 N HN 0.008 nan 8.380 nan 0.000 0.494 199 I N 1.330 121.885 120.570 -0.026 0.000 2.423 199 I HA -0.182 3.989 4.170 0.002 0.000 0.254 199 I C 1.853 178.001 176.117 0.052 0.000 1.151 199 I CA 1.695 63.026 61.300 0.051 0.000 1.421 199 I CB 0.202 38.234 38.000 0.054 0.000 1.079 199 I HN -0.158 nan 8.210 nan 0.000 0.431 200 K N 0.716 121.131 120.400 0.025 0.000 2.148 200 K HA -0.052 4.269 4.320 0.002 0.000 0.204 200 K C 1.866 178.506 176.600 0.067 0.000 1.050 200 K CA 1.213 57.522 56.287 0.037 0.000 0.942 200 K CB -0.242 32.269 32.500 0.019 0.000 0.724 200 K HN 0.455 nan 8.250 nan 0.000 0.446 201 E N -0.260 120.000 120.200 0.100 0.000 2.479 201 E HA 0.089 4.440 4.350 0.002 0.000 0.193 201 E C -0.434 176.275 176.600 0.181 0.000 1.049 201 E CA 0.055 56.552 56.400 0.163 0.000 0.870 201 E CB 0.221 30.092 29.700 0.285 0.000 0.944 201 E HN 0.142 nan 8.360 nan 0.000 0.492 202 L N 0.500 121.816 121.223 0.155 0.000 2.370 202 L HA 0.394 4.735 4.340 0.002 0.000 0.266 202 L C -0.696 176.222 176.870 0.081 0.000 1.002 202 L CA -1.088 53.847 54.840 0.157 0.000 0.818 202 L CB 1.819 44.015 42.059 0.228 0.000 1.325 202 L HN -0.249 nan 8.230 nan 0.000 0.418 203 D N 2.325 122.758 120.400 0.055 0.000 2.473 203 D HA 0.433 5.074 4.640 0.002 0.000 0.226 203 D C -0.674 175.497 176.300 -0.214 0.000 1.089 203 D CA 0.004 53.959 54.000 -0.074 0.000 0.883 203 D CB 1.650 42.463 40.800 0.022 0.000 1.029 203 D HN 0.061 nan 8.370 nan 0.000 0.517 204 V N 2.084 121.783 119.914 -0.358 0.000 2.628 204 V HA 0.488 4.609 4.120 0.002 0.000 0.306 204 V C -0.575 175.110 176.094 -0.681 0.000 1.045 204 V CA -0.928 61.133 62.300 -0.397 0.000 0.905 204 V CB 1.151 32.899 31.823 -0.126 0.000 0.997 204 V HN 0.294 nan 8.190 nan 0.000 0.436 205 Y N 1.364 121.612 120.300 -0.087 0.000 2.549 205 Y HA 0.731 5.283 4.550 0.003 0.000 0.339 205 Y C 0.127 175.925 175.900 -0.170 0.000 1.053 205 Y CA -1.012 57.035 58.100 -0.088 0.000 1.105 205 Y CB 2.104 40.509 38.460 -0.091 0.000 1.258 205 Y HN 0.388 nan 8.280 nan 0.000 0.478 206 V N 1.159 121.006 119.914 -0.112 0.000 2.713 206 V HA 0.413 4.534 4.120 0.002 0.000 0.307 206 V C -0.699 175.136 176.094 -0.432 0.000 1.052 206 V CA -0.776 61.324 62.300 -0.334 0.000 0.967 206 V CB 1.694 33.048 31.823 -0.782 0.000 1.019 206 V HN 0.750 nan 8.190 nan 0.000 0.459 207 E N 2.026 121.955 120.200 -0.451 0.000 2.914 207 E HA 0.268 4.619 4.350 0.002 0.000 0.246 207 E C -0.431 175.965 176.600 -0.339 0.000 1.146 207 E CA -0.373 55.717 56.400 -0.516 0.000 0.803 207 E CB 0.557 29.757 29.700 -0.834 0.000 1.409 207 E HN 0.718 nan 8.360 nan 0.000 0.392 208 E N 3.075 123.087 120.200 -0.314 0.000 2.608 208 E HA -0.012 4.339 4.350 0.002 0.000 0.259 208 E C -0.149 176.409 176.600 -0.070 0.000 0.951 208 E CA 0.544 56.866 56.400 -0.131 0.000 0.945 208 E CB 0.714 30.354 29.700 -0.100 0.000 0.916 208 E HN 0.499 nan 8.360 nan 0.000 0.477 209 L N 2.895 124.123 121.223 0.008 0.000 2.344 209 L HA 0.371 4.712 4.340 0.002 0.000 0.272 209 L C 0.296 177.185 176.870 0.033 0.000 1.035 209 L CA -0.691 54.167 54.840 0.030 0.000 0.807 209 L CB 1.252 43.354 42.059 0.071 0.000 1.237 209 L HN 0.465 nan 8.230 nan 0.000 0.442 210 E N 0.710 120.920 120.200 0.016 0.000 2.343 210 E HA 0.600 4.951 4.350 0.002 0.000 0.270 210 E C 0.028 176.623 176.600 -0.009 0.000 0.895 210 E CA 0.039 56.444 56.400 0.009 0.000 0.767 210 E CB 2.096 31.794 29.700 -0.005 0.000 1.248 210 E HN 0.726 nan 8.360 nan 0.000 0.440 211 G N 2.814 111.603 108.800 -0.018 0.000 2.569 211 G HA2 -0.274 3.687 3.960 0.002 0.000 0.259 211 G HA3 -0.274 3.687 3.960 0.002 0.000 0.259 211 G C -0.228 174.607 174.900 -0.108 0.000 1.263 211 G CA -0.447 44.619 45.100 -0.057 0.000 0.928 211 G HN 0.479 nan 8.290 nan 0.000 0.572 212 N N 1.417 119.978 118.700 -0.232 0.000 2.402 212 N HA 0.459 5.200 4.740 0.002 0.000 0.252 212 N C 1.118 176.462 175.510 -0.277 0.000 1.118 212 N CA 0.630 53.363 53.050 -0.528 0.000 0.945 212 N CB 1.199 39.022 38.487 -1.107 0.000 1.147 212 N HN 0.764 nan 8.380 nan 0.000 0.495 213 S N 1.879 117.590 115.700 0.020 0.000 3.429 213 S HA 0.358 4.829 4.470 0.002 0.000 0.237 213 S C 0.568 175.366 174.600 0.330 0.000 1.037 213 S CA -0.128 58.182 58.200 0.184 0.000 0.806 213 S CB 0.740 63.986 63.200 0.078 0.000 0.882 213 S HN 0.344 nan 8.310 nan 0.000 0.556 214 I N 1.769 122.497 120.570 0.263 0.000 2.420 214 I HA 0.409 4.580 4.170 0.002 0.000 0.282 214 I C -1.748 174.538 176.117 0.283 0.000 1.019 214 I CA -0.572 60.864 61.300 0.226 0.000 1.130 214 I CB 1.755 39.825 38.000 0.117 0.000 1.262 214 I HN 0.375 nan 8.210 nan 0.000 0.454 215 Y N 6.238 126.715 120.300 0.294 0.000 2.331 215 Y HA 0.346 4.896 4.550 0.001 0.000 0.338 215 Y C 0.167 176.174 175.900 0.177 0.000 0.976 215 Y CA -0.531 57.742 58.100 0.289 0.000 1.137 215 Y CB 1.250 39.985 38.460 0.458 0.000 1.172 215 Y HN 0.542 nan 8.280 nan 0.000 0.478 216 E N 5.639 125.964 120.200 0.208 0.000 2.249 216 E HA 0.410 4.761 4.350 0.002 0.000 0.280 216 E C -1.427 175.401 176.600 0.380 0.000 1.016 216 E CA -0.509 56.032 56.400 0.235 0.000 0.830 216 E CB 0.794 30.534 29.700 0.066 0.000 1.081 216 E HN 0.709 nan 8.360 nan 0.000 0.395 217 I N 4.808 125.568 120.570 0.317 0.000 2.503 217 I HA 0.185 4.356 4.170 0.002 0.000 0.277 217 I C -0.253 175.981 176.117 0.194 0.000 1.078 217 I CA -0.271 61.205 61.300 0.293 0.000 1.184 217 I CB 1.126 39.291 38.000 0.276 0.000 1.353 217 I HN 0.558 nan 8.210 nan 0.000 0.490 218 D N 2.289 122.785 120.400 0.159 0.000 2.369 218 D HA 0.104 4.745 4.640 0.002 0.000 0.211 218 D C 0.411 176.770 176.300 0.098 0.000 1.077 218 D CA 0.545 54.610 54.000 0.108 0.000 0.842 218 D CB 0.640 41.485 40.800 0.076 0.000 0.947 218 D HN 0.536 nan 8.370 nan 0.000 0.509 219 S N -2.158 113.615 115.700 0.122 0.000 2.596 219 S HA 0.243 4.714 4.470 0.002 0.000 0.270 219 S C 0.701 175.378 174.600 0.128 0.000 1.155 219 S CA -0.693 57.568 58.200 0.102 0.000 0.827 219 S CB 1.414 64.667 63.200 0.089 0.000 1.130 219 S HN -0.223 nan 8.310 nan 0.000 0.467 220 V N 1.513 121.486 119.914 0.098 0.000 2.913 220 V HA -0.092 4.029 4.120 0.002 0.000 0.260 220 V C 2.544 178.730 176.094 0.154 0.000 1.098 220 V CA 1.556 63.927 62.300 0.118 0.000 1.121 220 V CB -0.998 30.862 31.823 0.062 0.000 0.714 220 V HN 0.773 nan 8.190 nan 0.000 0.487 221 Q N 0.306 120.181 119.800 0.124 0.000 2.020 221 Q HA -0.138 4.203 4.340 0.002 0.000 0.198 221 Q C 2.086 178.165 176.000 0.132 0.000 0.974 221 Q CA 1.654 57.524 55.803 0.112 0.000 0.829 221 Q CB -0.497 28.297 28.738 0.092 0.000 0.894 221 Q HN 0.615 nan 8.270 nan 0.000 0.433 222 D N -0.288 120.216 120.400 0.173 0.000 2.106 222 D HA -0.207 4.434 4.640 0.002 0.000 0.191 222 D C 1.767 178.132 176.300 0.109 0.000 0.997 222 D CA 1.219 55.366 54.000 0.245 0.000 0.834 222 D CB -0.642 40.365 40.800 0.346 0.000 0.956 222 D HN 0.294 nan 8.370 nan 0.000 0.448 223 Y N 1.341 121.657 120.300 0.027 0.000 2.256 223 Y HA -0.219 4.332 4.550 0.002 0.000 0.288 223 Y C 2.191 178.045 175.900 -0.076 0.000 1.155 223 Y CA 1.479 59.548 58.100 -0.051 0.000 1.203 223 Y CB 0.155 38.604 38.460 -0.018 0.000 0.980 223 Y HN -0.167 nan 8.280 nan 0.000 0.530 224 R N 0.479 120.990 120.500 0.018 0.000 2.062 224 R HA -0.080 4.261 4.340 0.002 0.000 0.226 224 R C 2.155 178.390 176.300 -0.109 0.000 1.125 224 R CA 1.092 57.174 56.100 -0.029 0.000 0.966 224 R CB -0.274 30.060 30.300 0.055 0.000 0.861 224 R HN 0.342 nan 8.270 nan 0.000 0.433 225 K N 0.921 121.290 120.400 -0.052 0.000 1.970 225 K HA -0.194 4.127 4.320 0.002 0.000 0.225 225 K C 2.028 178.510 176.600 -0.196 0.000 1.045 225 K CA 1.217 57.482 56.287 -0.037 0.000 1.002 225 K CB -0.960 31.611 32.500 0.119 0.000 0.743 225 K HN 0.010 nan 8.250 nan 0.000 0.445 226 L N 2.305 123.257 121.223 -0.451 0.000 2.232 226 L HA -0.303 4.038 4.340 0.002 0.000 0.219 226 L C 2.063 178.654 176.870 -0.465 0.000 1.086 226 L CA 1.930 56.354 54.840 -0.693 0.000 0.789 226 L CB -0.507 40.880 42.059 -1.120 0.000 0.890 226 L HN 0.245 nan 8.230 nan 0.000 0.441 227 E N 0.029 119.959 120.200 -0.449 0.000 2.012 227 E HA -0.266 4.085 4.350 0.002 0.000 0.197 227 E C 2.067 178.544 176.600 -0.204 0.000 1.007 227 E CA 1.603 57.784 56.400 -0.365 0.000 0.816 227 E CB -0.667 28.846 29.700 -0.312 0.000 0.762 227 E HN 0.782 nan 8.360 nan 0.000 0.451 228 E N 1.338 121.456 120.200 -0.136 0.000 2.058 228 E HA -0.198 4.153 4.350 0.002 0.000 0.194 228 E C 2.312 178.887 176.600 -0.042 0.000 0.997 228 E CA 1.077 57.437 56.400 -0.067 0.000 0.801 228 E CB -0.510 29.169 29.700 -0.036 0.000 0.746 228 E HN 0.299 nan 8.360 nan 0.000 0.450 229 I N 1.122 121.671 120.570 -0.036 0.000 2.236 229 I HA -0.298 3.873 4.170 0.002 0.000 0.249 229 I C 2.484 178.627 176.117 0.043 0.000 1.102 229 I CA 1.139 62.454 61.300 0.025 0.000 1.365 229 I CB -0.249 37.804 38.000 0.087 0.000 1.051 229 I HN 0.152 nan 8.210 nan 0.000 0.420 230 L N 1.104 122.324 121.223 -0.004 0.000 2.554 230 L HA -0.023 4.318 4.340 0.002 0.000 0.226 230 L C 1.404 178.269 176.870 -0.008 0.000 1.137 230 L CA -0.177 54.668 54.840 0.007 0.000 0.863 230 L CB -0.844 41.156 42.059 -0.098 0.000 0.985 230 L HN 0.333 nan 8.230 nan 0.000 0.451 231 K N 0.000 120.387 120.400 -0.021 0.000 2.780 231 K HA 0.000 4.321 4.320 0.002 0.000 0.191 231 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 231 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 231 K HN 0.000 nan 8.250 nan 0.000 0.543