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 3kx5_1_A DATA FIRST_RESID 5 DATA SEQUENCE MPQPKTFGEL KNLPLLNTDK PVQALMKIAD ELGEIFKFEA PGRVTRYLSS DATA SEQUENCE QRLIKEACDE SRFDKNLSQA LKFVRDFAGD GLFTSWTHEK NWKKAHNILL DATA SEQUENCE PSFSQQAMKG YHAMMVDIAV QLVQKWERLN ADEHIEVPED MTRLTLDTIG DATA SEQUENCE LCGFNYRFNS FYRDQPHPFI TSMVRALDEA MNKLQRANPD DPAYDENKRQ DATA SEQUENCE FQEDIKVMND LVDKIIADRK ASGEQSDDLL THMLNGKDPE TGEPLDDENI DATA SEQUENCE RYQIITELIA GHETTSGLLS FALYFLVKNP HVLQKAAEEA ARVLVDPVPS DATA SEQUENCE YKQVKQLKYV GMVLNEALRL WPTAPAFSLY AKEDTVLGGE YPLEKGDELM DATA SEQUENCE VLIPQLHRDK TIWGDDVEEF RPERFENPSA IPQHAFKPFG NGQRACIGQQ DATA SEQUENCE FALHEATLVL GMMLKHFDFE DHTNYELDIK ETLTLKPEGF VVKAKSKKIP DATA SEQUENCE LGGIP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.363 176.300 0.106 0.000 1.140 5 M CA 0.000 55.387 55.300 0.145 0.000 0.988 5 M CB 0.000 32.652 32.600 0.087 0.000 1.302 6 P HA 0.337 nan 4.420 nan 0.000 0.272 6 P C -1.859 175.517 177.300 0.128 0.000 1.240 6 P CA -0.186 62.972 63.100 0.097 0.000 0.791 6 P CB 0.558 32.312 31.700 0.090 0.000 0.978 7 Q N 0.683 120.528 119.800 0.076 0.000 2.327 7 Q HA 0.333 4.727 4.340 0.089 0.000 0.265 7 Q C -2.748 173.249 176.000 -0.004 0.000 0.993 7 Q CA -1.614 54.239 55.803 0.083 0.000 0.885 7 Q CB 1.926 30.702 28.738 0.064 0.000 1.379 7 Q HN 0.270 nan 8.270 nan 0.000 0.408 8 P HA 0.078 nan 4.420 nan 0.000 0.277 8 P C -0.961 176.293 177.300 -0.076 0.000 1.276 8 P CA -0.433 62.619 63.100 -0.080 0.000 0.788 8 P CB 0.581 32.227 31.700 -0.090 0.000 1.114 9 K N 0.265 120.615 120.400 -0.083 0.000 2.511 9 K HA 0.073 4.446 4.320 0.089 0.000 0.280 9 K C 0.206 176.680 176.600 -0.211 0.000 1.008 9 K CA 0.292 56.475 56.287 -0.172 0.000 1.050 9 K CB -0.115 32.269 32.500 -0.194 0.000 0.889 9 K HN 0.591 nan 8.250 nan 0.000 0.484 10 T N 0.648 115.011 114.554 -0.317 0.000 2.952 10 T HA 0.499 4.902 4.350 0.089 0.000 0.286 10 T C -0.057 174.354 174.700 -0.481 0.000 1.024 10 T CA -0.737 61.227 62.100 -0.226 0.000 1.029 10 T CB 0.647 69.441 68.868 -0.124 0.000 1.094 10 T HN 0.433 nan 8.240 nan 0.000 0.515 11 F N 0.229 120.144 119.950 -0.059 0.000 2.677 11 F HA 0.526 5.106 4.527 0.089 0.000 0.388 11 F C 1.345 177.128 175.800 -0.029 0.000 1.400 11 F CA -0.642 57.335 58.000 -0.038 0.000 1.162 11 F CB 0.257 39.237 39.000 -0.033 0.000 1.135 11 F HN 1.210 nan 8.300 nan 0.000 0.516 12 G N 1.159 109.998 108.800 0.066 0.000 3.610 12 G HA2 -0.215 3.798 3.960 0.089 0.000 0.341 12 G HA3 -0.215 3.798 3.960 0.089 0.000 0.341 12 G C 0.782 175.721 174.900 0.064 0.000 0.587 12 G CA 0.697 45.824 45.100 0.046 0.000 1.279 12 G HN 0.593 nan 8.290 nan 0.000 0.556 13 E N -0.442 119.783 120.200 0.041 0.000 4.876 13 E HA -0.334 4.069 4.350 0.089 0.000 0.174 13 E C 2.039 178.665 176.600 0.044 0.000 1.304 13 E CA 2.188 58.611 56.400 0.038 0.000 2.277 13 E CB -1.123 28.600 29.700 0.038 0.000 1.860 13 E HN 0.605 nan 8.360 nan 0.000 0.382 14 L N 1.352 122.613 121.223 0.064 0.000 2.492 14 L HA 0.021 4.414 4.340 0.089 0.000 0.223 14 L C 1.284 178.188 176.870 0.056 0.000 1.132 14 L CA 0.661 55.534 54.840 0.055 0.000 0.850 14 L CB -0.239 41.845 42.059 0.042 0.000 0.966 14 L HN 0.190 nan 8.230 nan 0.000 0.454 15 K N -0.017 120.425 120.400 0.071 0.000 1.751 15 K HA -0.358 4.015 4.320 0.089 0.000 0.134 15 K C 0.676 177.304 176.600 0.048 0.000 1.167 15 K CA 2.178 58.479 56.287 0.023 0.000 0.330 15 K CB -1.224 31.253 32.500 -0.038 0.000 0.663 15 K HN 0.218 nan 8.250 nan 0.000 0.817 16 N N 1.190 119.781 118.700 -0.182 0.000 2.353 16 N HA 0.035 4.828 4.740 0.089 0.000 0.185 16 N C 1.462 176.822 175.510 -0.249 0.000 1.098 16 N CA 0.237 53.069 53.050 -0.363 0.000 0.872 16 N CB 0.052 37.836 38.487 -1.173 0.000 0.970 16 N HN 0.258 nan 8.380 nan 0.000 0.467 17 L N 2.206 123.376 121.223 -0.089 0.000 2.013 17 L HA -0.084 4.309 4.340 0.089 0.000 0.212 17 L C -1.033 175.851 176.870 0.024 0.000 1.073 17 L CA 2.132 57.028 54.840 0.092 0.000 0.753 17 L CB -1.164 40.939 42.059 0.074 0.000 0.890 17 L HN 0.049 nan 8.230 nan 0.000 0.432 18 P HA -0.166 nan 4.420 nan 0.000 0.220 18 P C 2.064 179.211 177.300 -0.255 0.000 1.144 18 P CA 1.212 64.078 63.100 -0.390 0.000 0.800 18 P CB -0.114 30.966 31.700 -1.033 0.000 0.772 19 L N -1.672 119.505 121.223 -0.078 0.000 2.191 19 L HA -0.132 4.261 4.340 0.089 0.000 0.212 19 L C 1.899 178.826 176.870 0.096 0.000 1.103 19 L CA 1.182 56.073 54.840 0.085 0.000 0.769 19 L CB -0.619 41.581 42.059 0.234 0.000 0.908 19 L HN 0.045 nan 8.230 nan 0.000 0.438 20 L N -1.116 120.182 121.223 0.125 0.000 2.640 20 L HA 0.066 4.459 4.340 0.089 0.000 0.230 20 L C 0.651 177.540 176.870 0.031 0.000 1.123 20 L CA -0.113 54.776 54.840 0.081 0.000 0.900 20 L CB -0.329 41.790 42.059 0.100 0.000 1.146 20 L HN 0.158 nan 8.230 nan 0.000 0.484 21 N N 1.216 119.915 118.700 -0.002 0.000 3.103 21 N HA 0.009 4.803 4.740 0.089 0.000 0.305 21 N C -0.212 175.287 175.510 -0.018 0.000 1.232 21 N CA 0.147 53.184 53.050 -0.022 0.000 1.190 21 N CB 0.157 38.607 38.487 -0.062 0.000 1.461 21 N HN 0.052 nan 8.380 nan 0.000 0.538 22 T N -0.816 113.736 114.554 -0.004 0.000 2.853 22 T HA 0.125 4.529 4.350 0.089 0.000 0.311 22 T C 0.065 174.765 174.700 0.000 0.000 1.307 22 T CA -0.775 61.323 62.100 -0.003 0.000 1.019 22 T CB 0.826 69.695 68.868 0.001 0.000 1.264 22 T HN 0.309 nan 8.240 nan 0.000 0.497 23 D N 1.595 121.994 120.400 -0.002 0.000 2.363 23 D HA 0.068 4.761 4.640 0.089 0.000 0.220 23 D C 0.324 176.622 176.300 -0.002 0.000 0.994 23 D CA 0.481 54.480 54.000 -0.002 0.000 0.890 23 D CB 0.087 40.884 40.800 -0.006 0.000 0.906 23 D HN 0.527 nan 8.370 nan 0.000 0.530 24 K N 0.386 120.785 120.400 -0.001 0.000 2.954 24 K HA 0.229 4.602 4.320 0.089 0.000 0.171 24 K C -2.219 174.386 176.600 0.008 0.000 1.079 24 K CA -1.459 54.829 56.287 0.001 0.000 0.908 24 K CB 2.121 34.616 32.500 -0.008 0.000 1.142 24 K HN -0.117 nan 8.250 nan 0.000 0.613 25 P HA -0.149 nan 4.420 nan 0.000 0.216 25 P C 1.348 178.642 177.300 -0.009 0.000 1.153 25 P CA 0.728 63.827 63.100 -0.002 0.000 0.848 25 P CB 0.326 32.023 31.700 -0.004 0.000 0.787 26 V N -0.373 119.551 119.914 0.016 0.000 2.453 26 V HA -0.223 3.950 4.120 0.089 0.000 0.247 26 V C 2.480 178.608 176.094 0.056 0.000 1.048 26 V CA 1.760 64.080 62.300 0.034 0.000 1.049 26 V CB -1.235 30.631 31.823 0.073 0.000 0.672 26 V HN 0.127 nan 8.190 nan 0.000 0.457 27 Q N -0.320 119.523 119.800 0.071 0.000 2.167 27 Q HA -0.092 4.301 4.340 0.089 0.000 0.202 27 Q C 2.385 178.411 176.000 0.043 0.000 0.970 27 Q CA 1.495 57.352 55.803 0.090 0.000 0.855 27 Q CB -0.359 28.427 28.738 0.080 0.000 0.911 27 Q HN 0.680 nan 8.270 nan 0.000 0.438 28 A N 0.869 123.698 122.820 0.016 0.000 1.858 28 A HA -0.180 4.194 4.320 0.089 0.000 0.216 28 A C 2.022 179.587 177.584 -0.032 0.000 1.190 28 A CA 1.202 53.237 52.037 -0.003 0.000 0.617 28 A CB -0.736 18.266 19.000 0.003 0.000 0.827 28 A HN 0.313 nan 8.150 nan 0.000 0.443 29 L N -1.102 120.091 121.223 -0.050 0.000 2.131 29 L HA -0.204 4.189 4.340 0.089 0.000 0.210 29 L C 2.799 179.651 176.870 -0.030 0.000 1.092 29 L CA 1.344 56.135 54.840 -0.082 0.000 0.759 29 L CB -0.445 41.508 42.059 -0.177 0.000 0.903 29 L HN 0.433 nan 8.230 nan 0.000 0.435 30 M N -0.252 119.350 119.600 0.003 0.000 2.132 30 M HA -0.176 4.357 4.480 0.089 0.000 0.263 30 M C 2.894 179.187 176.300 -0.012 0.000 1.065 30 M CA 2.068 57.379 55.300 0.018 0.000 1.122 30 M CB -0.504 32.125 32.600 0.048 0.000 1.365 30 M HN 0.224 nan 8.290 nan 0.000 0.411 31 K N 1.044 121.432 120.400 -0.021 0.000 2.057 31 K HA -0.097 4.277 4.320 0.089 0.000 0.207 31 K C 1.533 178.075 176.600 -0.096 0.000 1.049 31 K CA 1.792 58.057 56.287 -0.037 0.000 0.931 31 K CB -1.486 31.000 32.500 -0.023 0.000 0.714 31 K HN 0.400 nan 8.250 nan 0.000 0.440 32 I N 0.693 121.162 120.570 -0.168 0.000 2.163 32 I HA -0.249 3.974 4.170 0.089 0.000 0.243 32 I C 3.027 178.918 176.117 -0.377 0.000 1.085 32 I CA 1.221 62.320 61.300 -0.334 0.000 1.347 32 I CB -0.338 37.330 38.000 -0.554 0.000 1.044 32 I HN 0.412 nan 8.210 nan 0.000 0.408 33 A N 0.344 123.013 122.820 -0.252 0.000 1.940 33 A HA -0.259 4.114 4.320 0.089 0.000 0.219 33 A C 1.954 179.522 177.584 -0.026 0.000 1.176 33 A CA 2.074 54.089 52.037 -0.036 0.000 0.631 33 A CB -0.607 18.483 19.000 0.149 0.000 0.814 33 A HN 0.366 nan 8.150 nan 0.000 0.446 34 D N -0.808 119.568 120.400 -0.041 0.000 2.149 34 D HA -0.152 4.541 4.640 0.089 0.000 0.198 34 D C 1.926 178.209 176.300 -0.028 0.000 0.990 34 D CA 1.761 55.749 54.000 -0.021 0.000 0.839 34 D CB -0.119 40.670 40.800 -0.018 0.000 0.948 34 D HN 0.701 nan 8.370 nan 0.000 0.460 35 E N 0.045 120.209 120.200 -0.061 0.000 2.086 35 E HA 0.023 4.426 4.350 0.089 0.000 0.190 35 E C 2.101 178.672 176.600 -0.049 0.000 0.975 35 E CA 0.497 56.863 56.400 -0.056 0.000 0.813 35 E CB -0.080 29.573 29.700 -0.078 0.000 0.768 35 E HN 0.180 nan 8.360 nan 0.000 0.457 36 L N -0.739 120.436 121.223 -0.080 0.000 2.375 36 L HA 0.315 4.708 4.340 0.089 0.000 0.215 36 L C 1.278 178.175 176.870 0.045 0.000 1.108 36 L CA 0.281 55.098 54.840 -0.038 0.000 0.830 36 L CB -0.216 41.775 42.059 -0.113 0.000 0.959 36 L HN 0.393 nan 8.230 nan 0.000 0.457 37 G N 1.103 109.939 108.800 0.060 0.000 2.428 37 G HA2 -0.239 3.774 3.960 0.089 0.000 0.202 37 G HA3 -0.239 3.774 3.960 0.089 0.000 0.202 37 G C 0.433 175.404 174.900 0.118 0.000 1.247 37 G CA 0.058 45.209 45.100 0.084 0.000 1.020 37 G HN 0.355 nan 8.290 nan 0.000 0.529 38 E N -0.497 119.755 120.200 0.087 0.000 2.347 38 E HA 0.232 4.635 4.350 0.089 0.000 0.196 38 E C 1.156 177.758 176.600 0.004 0.000 1.008 38 E CA 1.177 57.609 56.400 0.055 0.000 0.852 38 E CB 0.744 30.474 29.700 0.050 0.000 0.783 38 E HN 0.837 nan 8.360 nan 0.000 0.505 39 I N 0.381 120.949 120.570 -0.003 0.000 2.692 39 I HA 0.403 4.626 4.170 0.089 0.000 0.293 39 I C -1.779 174.357 176.117 0.031 0.000 1.200 39 I CA -1.291 59.931 61.300 -0.129 0.000 1.036 39 I CB 1.549 39.294 38.000 -0.426 0.000 1.258 39 I HN 0.078 nan 8.210 nan 0.000 0.421 40 F N 5.240 125.167 119.950 -0.039 0.000 2.631 40 F HA 0.589 5.169 4.527 0.089 0.000 0.308 40 F C -1.409 174.439 175.800 0.080 0.000 1.097 40 F CA -1.004 57.003 58.000 0.011 0.000 0.952 40 F CB 1.186 40.204 39.000 0.031 0.000 1.307 40 F HN 0.314 nan 8.300 nan 0.000 0.450 41 K N 2.178 122.725 120.400 0.244 0.000 2.172 41 K HA 0.529 4.902 4.320 0.089 0.000 0.276 41 K C -2.174 174.635 176.600 0.349 0.000 1.013 41 K CA -0.510 55.888 56.287 0.186 0.000 0.913 41 K CB 1.098 33.667 32.500 0.116 0.000 1.055 41 K HN 0.756 nan 8.250 nan 0.000 0.461 42 F N 3.505 123.561 119.950 0.178 0.000 2.539 42 F HA 0.304 4.885 4.527 0.090 0.000 0.328 42 F C -1.050 174.838 175.800 0.146 0.000 1.148 42 F CA -0.505 57.628 58.000 0.221 0.000 0.940 42 F CB 1.499 40.694 39.000 0.325 0.000 1.194 42 F HN 0.549 nan 8.300 nan 0.000 0.438 43 E N 4.499 124.608 120.200 -0.150 0.000 2.179 43 E HA 0.750 5.153 4.350 0.089 0.000 0.275 43 E C -0.978 175.572 176.600 -0.083 0.000 0.945 43 E CA -0.999 55.380 56.400 -0.035 0.000 0.792 43 E CB 1.972 31.648 29.700 -0.041 0.000 1.125 43 E HN 0.666 nan 8.360 nan 0.000 0.397 44 A N 3.446 126.316 122.820 0.084 0.000 2.387 44 A HA 0.681 5.055 4.320 0.089 0.000 0.298 44 A C -2.564 175.057 177.584 0.060 0.000 1.165 44 A CA -1.885 50.207 52.037 0.092 0.000 0.814 44 A CB 0.765 19.876 19.000 0.185 0.000 1.357 44 A HN 0.360 nan 8.150 nan 0.000 0.443 45 P HA 0.298 nan 4.420 nan 0.000 0.265 45 P C 0.792 178.118 177.300 0.042 0.000 1.222 45 P CA 2.006 65.131 63.100 0.042 0.000 0.767 45 P CB 0.438 32.162 31.700 0.040 0.000 0.801 46 G N 2.816 111.637 108.800 0.034 0.000 2.176 46 G HA2 -0.235 3.778 3.960 0.089 0.000 0.253 46 G HA3 -0.235 3.778 3.960 0.089 0.000 0.253 46 G C 0.060 174.978 174.900 0.030 0.000 0.979 46 G CA 0.135 45.252 45.100 0.028 0.000 0.641 46 G HN 0.766 nan 8.290 nan 0.000 0.530 47 R N -1.733 118.793 120.500 0.044 0.000 2.739 47 R HA 0.833 5.226 4.340 0.089 0.000 0.271 47 R C -1.418 174.924 176.300 0.071 0.000 1.010 47 R CA -0.985 55.144 56.100 0.048 0.000 0.897 47 R CB 1.926 32.254 30.300 0.046 0.000 1.236 47 R HN 0.401 nan 8.270 nan 0.000 0.466 48 V N 0.587 120.539 119.914 0.064 0.000 2.841 48 V HA 0.658 4.832 4.120 0.089 0.000 0.310 48 V C -0.893 175.238 176.094 0.062 0.000 1.090 48 V CA -0.552 61.796 62.300 0.080 0.000 0.930 48 V CB 2.570 34.425 31.823 0.053 0.000 1.014 48 V HN 0.971 nan 8.190 nan 0.000 0.425 49 T N 3.461 118.068 114.554 0.089 0.000 2.956 49 T HA 0.551 4.954 4.350 0.089 0.000 0.312 49 T C -0.781 173.894 174.700 -0.041 0.000 1.151 49 T CA -0.791 61.294 62.100 -0.024 0.000 1.024 49 T CB 1.850 70.663 68.868 -0.091 0.000 1.140 49 T HN 0.576 nan 8.240 nan 0.000 0.473 50 R N 1.406 121.796 120.500 -0.183 0.000 2.343 50 R HA 0.467 4.860 4.340 0.089 0.000 0.320 50 R C -1.261 174.783 176.300 -0.427 0.000 0.956 50 R CA -0.715 55.248 56.100 -0.229 0.000 0.836 50 R CB 1.199 31.384 30.300 -0.193 0.000 1.151 50 R HN 0.552 nan 8.270 nan 0.000 0.450 51 Y N 3.274 123.199 120.300 -0.624 0.000 2.326 51 Y HA 0.287 4.890 4.550 0.089 0.000 0.337 51 Y C 0.173 175.743 175.900 -0.549 0.000 1.023 51 Y CA -0.373 57.307 58.100 -0.701 0.000 1.143 51 Y CB 1.006 38.768 38.460 -1.164 0.000 1.183 51 Y HN 0.268 nan 8.280 nan 0.000 0.485 52 L N 2.584 123.638 121.223 -0.281 0.000 2.317 52 L HA 0.426 4.819 4.340 0.089 0.000 0.281 52 L C 0.478 177.273 176.870 -0.125 0.000 1.024 52 L CA -0.264 54.449 54.840 -0.213 0.000 0.810 52 L CB 1.740 43.642 42.059 -0.260 0.000 1.240 52 L HN 0.643 nan 8.230 nan 0.000 0.427 53 S N -0.524 115.141 115.700 -0.058 0.000 2.628 53 S HA 0.065 4.588 4.470 0.089 0.000 0.246 53 S C 0.415 175.020 174.600 0.010 0.000 1.062 53 S CA -0.281 57.914 58.200 -0.007 0.000 1.028 53 S CB 0.740 63.974 63.200 0.056 0.000 0.985 53 S HN 0.773 nan 8.310 nan 0.000 0.551 54 S N 1.111 116.814 115.700 0.005 0.000 2.565 54 S HA 0.401 4.924 4.470 0.089 0.000 0.290 54 S C 0.685 175.304 174.600 0.031 0.000 1.150 54 S CA -0.542 57.678 58.200 0.033 0.000 1.058 54 S CB 1.439 64.662 63.200 0.038 0.000 1.032 54 S HN 0.121 nan 8.310 nan 0.000 0.510 55 Q N 1.384 121.222 119.800 0.063 0.000 2.226 55 Q HA -0.156 4.237 4.340 0.089 0.000 0.204 55 Q C 2.047 178.071 176.000 0.040 0.000 0.975 55 Q CA 1.308 57.153 55.803 0.070 0.000 0.866 55 Q CB -0.221 28.567 28.738 0.084 0.000 0.915 55 Q HN 0.898 nan 8.270 nan 0.000 0.440 56 R N -0.205 120.314 120.500 0.032 0.000 2.081 56 R HA -0.092 4.301 4.340 0.089 0.000 0.235 56 R C 2.342 178.649 176.300 0.012 0.000 1.131 56 R CA 1.229 57.345 56.100 0.027 0.000 0.960 56 R CB -0.089 30.233 30.300 0.036 0.000 0.856 56 R HN 0.294 nan 8.270 nan 0.000 0.436 57 L N -0.137 121.084 121.223 -0.004 0.000 2.202 57 L HA 0.005 4.399 4.340 0.089 0.000 0.205 57 L C 2.294 179.098 176.870 -0.109 0.000 1.083 57 L CA 0.503 55.320 54.840 -0.040 0.000 0.790 57 L CB -0.124 41.907 42.059 -0.047 0.000 0.942 57 L HN 0.206 nan 8.230 nan 0.000 0.452 58 I N 0.734 121.245 120.570 -0.097 0.000 2.394 58 I HA -0.280 3.944 4.170 0.089 0.000 0.251 58 I C 2.620 178.648 176.117 -0.149 0.000 1.136 58 I CA 1.176 62.395 61.300 -0.135 0.000 1.425 58 I CB -0.218 37.734 38.000 -0.081 0.000 1.079 58 I HN 0.318 nan 8.210 nan 0.000 0.425 59 K N 1.190 121.531 120.400 -0.098 0.000 2.097 59 K HA -0.194 4.179 4.320 0.089 0.000 0.206 59 K C 1.613 178.089 176.600 -0.207 0.000 1.049 59 K CA 1.534 57.714 56.287 -0.178 0.000 0.933 59 K CB -0.345 32.158 32.500 0.005 0.000 0.717 59 K HN 0.365 nan 8.250 nan 0.000 0.442 60 E N 0.877 121.006 120.200 -0.119 0.000 2.072 60 E HA -0.104 4.299 4.350 0.089 0.000 0.190 60 E C 2.189 178.699 176.600 -0.149 0.000 0.982 60 E CA 0.905 57.267 56.400 -0.062 0.000 0.803 60 E CB -0.135 29.566 29.700 0.001 0.000 0.755 60 E HN 0.521 nan 8.360 nan 0.000 0.453 61 A N 0.645 123.238 122.820 -0.378 0.000 2.019 61 A HA -0.174 4.199 4.320 0.089 0.000 0.219 61 A C 2.168 179.563 177.584 -0.315 0.000 1.164 61 A CA 0.962 52.581 52.037 -0.696 0.000 0.644 61 A CB -0.547 18.095 19.000 -0.597 0.000 0.805 61 A HN 0.340 nan 8.150 nan 0.000 0.449 62 C N 0.360 119.527 119.300 -0.221 0.000 2.626 62 C HA 0.103 4.616 4.460 0.089 0.000 0.266 62 C C 0.804 175.746 174.990 -0.081 0.000 1.317 62 C CA -0.516 58.406 59.018 -0.160 0.000 1.716 62 C CB -1.418 26.099 27.740 -0.373 0.000 1.819 62 C HN 0.545 nan 8.230 nan 0.000 0.578 63 D N 1.579 121.979 120.400 -0.000 0.000 2.359 63 D HA 0.017 4.710 4.640 0.089 0.000 0.250 63 D C 0.967 177.327 176.300 0.100 0.000 1.264 63 D CA 0.303 54.345 54.000 0.070 0.000 0.911 63 D CB 0.360 41.220 40.800 0.100 0.000 1.056 63 D HN 0.469 nan 8.370 nan 0.000 0.499 64 E N 1.251 121.479 120.200 0.048 0.000 2.409 64 E HA -0.132 4.271 4.350 0.089 0.000 0.198 64 E C 1.724 178.304 176.600 -0.034 0.000 1.024 64 E CA 0.533 56.939 56.400 0.009 0.000 0.861 64 E CB 0.174 29.874 29.700 0.001 0.000 0.788 64 E HN 0.509 nan 8.360 nan 0.000 0.521 65 S N 0.356 116.040 115.700 -0.028 0.000 2.489 65 S HA -0.026 4.497 4.470 0.089 0.000 0.228 65 S C 1.779 176.293 174.600 -0.144 0.000 0.995 65 S CA 0.341 58.500 58.200 -0.067 0.000 0.934 65 S CB 0.147 63.322 63.200 -0.042 0.000 0.771 65 S HN 0.169 nan 8.310 nan 0.000 0.522 66 R N -1.026 119.365 120.500 -0.181 0.000 2.287 66 R HA 0.431 4.824 4.340 0.089 0.000 0.197 66 R C -0.812 174.952 176.300 -0.893 0.000 0.900 66 R CA 0.224 56.025 56.100 -0.499 0.000 1.052 66 R CB 0.446 30.450 30.300 -0.494 0.000 1.117 66 R HN 0.384 nan 8.270 nan 0.000 0.568 67 F N -0.183 119.660 119.950 -0.179 0.000 2.601 67 F HA 0.343 4.922 4.527 0.088 0.000 0.309 67 F C -0.550 175.058 175.800 -0.320 0.000 1.089 67 F CA -1.365 56.475 58.000 -0.267 0.000 0.940 67 F CB 2.016 40.906 39.000 -0.183 0.000 1.273 67 F HN -0.244 nan 8.300 nan 0.000 0.450 68 D N 0.873 121.054 120.400 -0.366 0.000 2.477 68 D HA 0.265 4.958 4.640 0.089 0.000 0.234 68 D C -1.131 175.053 176.300 -0.193 0.000 1.048 68 D CA -0.850 52.954 54.000 -0.328 0.000 0.959 68 D CB 1.923 42.474 40.800 -0.416 0.000 1.408 68 D HN 0.499 nan 8.370 nan 0.000 0.496 69 K N 1.566 121.930 120.400 -0.060 0.000 2.484 69 K HA 0.056 4.430 4.320 0.089 0.000 0.280 69 K C -0.519 176.206 176.600 0.209 0.000 1.013 69 K CA -0.066 56.227 56.287 0.010 0.000 1.029 69 K CB 0.207 32.638 32.500 -0.116 0.000 0.902 69 K HN 0.366 nan 8.250 nan 0.000 0.481 70 N N 3.870 122.680 118.700 0.182 0.000 2.443 70 N HA 0.204 4.997 4.740 0.089 0.000 0.295 70 N C -1.125 174.251 175.510 -0.223 0.000 1.076 70 N CA -0.607 52.569 53.050 0.211 0.000 0.919 70 N CB 0.815 39.458 38.487 0.260 0.000 1.176 70 N HN 0.510 nan 8.380 nan 0.000 0.487 71 L N 2.852 123.705 121.223 -0.617 0.000 2.363 71 L HA 0.214 4.608 4.340 0.089 0.000 0.286 71 L C 0.711 177.358 176.870 -0.372 0.000 1.106 71 L CA -0.560 53.871 54.840 -0.681 0.000 0.859 71 L CB -0.209 41.184 42.059 -1.110 0.000 1.223 71 L HN 0.658 nan 8.230 nan 0.000 0.446 72 S N 1.351 116.872 115.700 -0.299 0.000 2.587 72 S HA -0.039 4.484 4.470 0.089 0.000 0.260 72 S C 0.916 175.345 174.600 -0.284 0.000 1.353 72 S CA -0.448 57.612 58.200 -0.232 0.000 0.995 72 S CB 1.182 64.263 63.200 -0.199 0.000 0.912 72 S HN 0.605 nan 8.310 nan 0.000 0.568 73 Q N 1.264 120.900 119.800 -0.273 0.000 2.112 73 Q HA -0.103 4.290 4.340 0.089 0.000 0.206 73 Q C 2.255 177.943 176.000 -0.521 0.000 0.987 73 Q CA 2.427 57.965 55.803 -0.442 0.000 0.858 73 Q CB -1.231 27.308 28.738 -0.332 0.000 0.905 73 Q HN 0.918 nan 8.270 nan 0.000 0.420 74 A N -0.144 122.530 122.820 -0.243 0.000 1.877 74 A HA -0.142 4.231 4.320 0.089 0.000 0.216 74 A C 2.133 179.636 177.584 -0.135 0.000 1.186 74 A CA 1.491 53.475 52.037 -0.089 0.000 0.620 74 A CB -0.772 18.218 19.000 -0.018 0.000 0.822 74 A HN 0.445 nan 8.150 nan 0.000 0.443 75 L N -0.969 120.106 121.223 -0.247 0.000 2.093 75 L HA -0.179 4.215 4.340 0.089 0.000 0.208 75 L C 2.554 179.237 176.870 -0.312 0.000 1.085 75 L CA 1.555 56.202 54.840 -0.322 0.000 0.755 75 L CB -0.431 41.344 42.059 -0.472 0.000 0.904 75 L HN 0.371 nan 8.230 nan 0.000 0.435 76 K N -0.459 119.730 120.400 -0.352 0.000 2.097 76 K HA -0.154 4.219 4.320 0.089 0.000 0.206 76 K C 1.993 178.497 176.600 -0.161 0.000 1.049 76 K CA 1.349 57.449 56.287 -0.312 0.000 0.933 76 K CB -0.136 32.141 32.500 -0.371 0.000 0.717 76 K HN 0.077 nan 8.250 nan 0.000 0.442 77 F N 0.323 120.211 119.950 -0.103 0.000 2.206 77 F HA -0.114 4.466 4.527 0.088 0.000 0.298 77 F C 2.178 177.936 175.800 -0.070 0.000 1.090 77 F CA 0.481 58.449 58.000 -0.053 0.000 1.323 77 F CB -0.811 38.163 39.000 -0.043 0.000 1.028 77 F HN -0.241 nan 8.300 nan 0.000 0.492 78 V N 0.025 119.932 119.914 -0.012 0.000 2.515 78 V HA -0.234 3.940 4.120 0.089 0.000 0.250 78 V C 2.495 178.218 176.094 -0.619 0.000 1.058 78 V CA 1.565 63.624 62.300 -0.402 0.000 1.064 78 V CB -0.711 30.986 31.823 -0.210 0.000 0.675 78 V HN 0.214 nan 8.190 nan 0.000 0.461 79 R N 0.368 120.678 120.500 -0.317 0.000 2.200 79 R HA -0.191 4.202 4.340 0.089 0.000 0.234 79 R C 1.763 177.930 176.300 -0.222 0.000 1.127 79 R CA 1.570 57.496 56.100 -0.290 0.000 0.989 79 R CB -0.306 29.857 30.300 -0.229 0.000 0.869 79 R HN 0.492 nan 8.270 nan 0.000 0.459 80 D N -0.322 120.032 120.400 -0.076 0.000 2.263 80 D HA -0.170 4.523 4.640 0.089 0.000 0.208 80 D C 1.104 177.474 176.300 0.116 0.000 0.971 80 D CA 1.277 55.341 54.000 0.106 0.000 0.867 80 D CB 0.048 41.083 40.800 0.392 0.000 0.929 80 D HN 0.526 nan 8.370 nan 0.000 0.492 81 F N -2.509 117.469 119.950 0.047 0.000 2.834 81 F HA 0.560 5.140 4.527 0.088 0.000 0.332 81 F C 1.654 177.530 175.800 0.127 0.000 1.056 81 F CA -0.372 57.653 58.000 0.042 0.000 1.178 81 F CB -0.003 38.951 39.000 -0.076 0.000 1.037 81 F HN -0.124 nan 8.300 nan 0.000 0.580 82 A N 0.931 123.610 122.820 -0.236 0.000 2.267 82 A HA 0.601 4.975 4.320 0.089 0.000 0.213 82 A C 1.814 179.165 177.584 -0.389 0.000 1.192 82 A CA 0.539 52.519 52.037 -0.094 0.000 0.851 82 A CB -1.179 17.755 19.000 -0.112 0.000 0.881 82 A HN 0.796 nan 8.150 nan 0.000 0.494 83 G N 1.317 109.663 108.800 -0.758 0.000 2.594 83 G HA2 -0.371 3.642 3.960 0.089 0.000 0.297 83 G HA3 -0.371 3.642 3.960 0.089 0.000 0.297 83 G C 0.125 174.665 174.900 -0.600 0.000 1.273 83 G CA 0.518 44.883 45.100 -1.224 0.000 0.974 83 G HN 0.924 nan 8.290 nan 0.000 0.552 84 D N 1.456 121.577 120.400 -0.465 0.000 2.690 84 D HA 0.455 5.149 4.640 0.089 0.000 0.236 84 D C 1.113 177.411 176.300 -0.003 0.000 1.218 84 D CA 0.722 54.642 54.000 -0.133 0.000 0.829 84 D CB -0.493 40.293 40.800 -0.024 0.000 1.009 84 D HN 0.822 nan 8.370 nan 0.000 0.482 85 G N -0.162 108.632 108.800 -0.010 0.000 2.684 85 G HA2 0.201 4.214 3.960 0.089 0.000 0.255 85 G HA3 0.201 4.214 3.960 0.089 0.000 0.255 85 G C 1.030 176.015 174.900 0.142 0.000 1.219 85 G CA -0.721 44.444 45.100 0.108 0.000 0.901 85 G HN 0.279 nan 8.290 nan 0.000 0.548 86 L N -0.768 120.562 121.223 0.178 0.000 2.131 86 L HA -0.071 4.322 4.340 0.089 0.000 0.210 86 L C 2.426 179.498 176.870 0.337 0.000 1.092 86 L CA 0.905 55.911 54.840 0.277 0.000 0.759 86 L CB -0.288 41.889 42.059 0.196 0.000 0.903 86 L HN 0.531 nan 8.230 nan 0.000 0.435 87 F N 0.618 120.602 119.950 0.057 0.000 2.367 87 F HA -0.101 4.479 4.527 0.089 0.000 0.298 87 F C 2.145 177.896 175.800 -0.082 0.000 1.094 87 F CA 1.451 59.448 58.000 -0.005 0.000 1.409 87 F CB -0.071 38.917 39.000 -0.019 0.000 1.064 87 F HN 0.042 nan 8.300 nan 0.000 0.528 88 T N -2.594 111.906 114.554 -0.091 0.000 3.228 88 T HA 0.367 4.771 4.350 0.089 0.000 0.278 88 T C 0.270 174.789 174.700 -0.303 0.000 1.014 88 T CA -0.261 61.661 62.100 -0.296 0.000 0.904 88 T CB -0.366 68.349 68.868 -0.256 0.000 1.110 88 T HN -0.031 nan 8.240 nan 0.000 0.541 89 S N 0.781 116.367 115.700 -0.189 0.000 2.593 89 S HA 0.611 5.134 4.470 0.089 0.000 0.297 89 S C -0.749 173.701 174.600 -0.251 0.000 1.112 89 S CA -0.987 57.129 58.200 -0.140 0.000 1.043 89 S CB 0.792 64.067 63.200 0.125 0.000 1.054 89 S HN 0.519 nan 8.310 nan 0.000 0.516 90 W N 1.036 122.252 121.300 -0.140 0.000 2.150 90 W HA 0.192 4.906 4.660 0.090 0.000 0.341 90 W C 1.707 178.089 176.519 -0.228 0.000 1.276 90 W CA -0.266 56.968 57.345 -0.185 0.000 1.238 90 W CB 0.018 29.307 29.460 -0.285 0.000 1.128 90 W HN 0.623 nan 8.180 nan 0.000 0.581 91 T N 0.672 115.233 114.554 0.011 0.000 2.803 91 T HA -0.252 4.152 4.350 0.089 0.000 0.269 91 T C 1.351 176.100 174.700 0.081 0.000 1.052 91 T CA 1.757 63.668 62.100 -0.315 0.000 1.136 91 T CB -0.336 68.337 68.868 -0.325 0.000 0.864 91 T HN 0.483 nan 8.240 nan 0.000 0.467 92 H N 0.177 119.302 119.070 0.092 0.000 2.529 92 H HA 0.390 4.999 4.556 0.088 0.000 0.277 92 H C 0.390 175.807 175.328 0.149 0.000 1.004 92 H CA -0.238 55.877 56.048 0.112 0.000 1.167 92 H CB -0.250 29.543 29.762 0.051 0.000 1.445 92 H HN 0.350 nan 8.280 nan 0.000 0.554 93 E N 2.016 122.209 120.200 -0.011 0.000 2.344 93 E HA 0.035 4.438 4.350 0.089 0.000 0.270 93 E C 0.572 177.272 176.600 0.166 0.000 1.021 93 E CA -0.262 56.168 56.400 0.051 0.000 0.887 93 E CB 1.000 30.765 29.700 0.109 0.000 0.997 93 E HN 0.273 nan 8.360 nan 0.000 0.429 94 K N 2.569 123.040 120.400 0.119 0.000 2.074 94 K HA -0.193 4.181 4.320 0.089 0.000 0.209 94 K C 1.354 178.032 176.600 0.130 0.000 1.048 94 K CA 1.214 57.575 56.287 0.124 0.000 0.926 94 K CB 0.019 32.570 32.500 0.085 0.000 0.713 94 K HN 0.380 nan 8.250 nan 0.000 0.444 95 N N -0.234 118.541 118.700 0.124 0.000 2.453 95 N HA -0.143 4.651 4.740 0.089 0.000 0.183 95 N C 1.150 176.732 175.510 0.119 0.000 1.041 95 N CA 0.627 53.741 53.050 0.106 0.000 0.900 95 N CB -0.107 38.439 38.487 0.098 0.000 0.961 95 N HN 0.320 nan 8.380 nan 0.000 0.443 96 W N 2.116 123.452 121.300 0.060 0.000 2.378 96 W HA -0.073 4.641 4.660 0.090 0.000 0.313 96 W C 1.984 178.567 176.519 0.106 0.000 1.197 96 W CA 1.394 58.781 57.345 0.070 0.000 1.304 96 W CB -0.119 29.371 29.460 0.050 0.000 1.148 96 W HN -0.100 nan 8.180 nan 0.000 0.494 97 K N 0.173 120.656 120.400 0.140 0.000 2.057 97 K HA -0.240 4.134 4.320 0.089 0.000 0.207 97 K C 2.123 178.647 176.600 -0.127 0.000 1.049 97 K CA 1.849 58.114 56.287 -0.037 0.000 0.931 97 K CB -0.432 32.180 32.500 0.187 0.000 0.714 97 K HN 0.128 nan 8.250 nan 0.000 0.440 98 K N 0.871 121.245 120.400 -0.044 0.000 2.002 98 K HA -0.128 4.245 4.320 0.089 0.000 0.209 98 K C 2.156 178.708 176.600 -0.080 0.000 1.048 98 K CA 1.331 57.597 56.287 -0.034 0.000 0.930 98 K CB -0.118 32.387 32.500 0.009 0.000 0.714 98 K HN 0.119 nan 8.250 nan 0.000 0.438 99 A N 0.329 123.084 122.820 -0.108 0.000 1.930 99 A HA -0.206 4.168 4.320 0.089 0.000 0.217 99 A C 1.946 179.424 177.584 -0.176 0.000 1.175 99 A CA 1.895 53.871 52.037 -0.101 0.000 0.627 99 A CB -0.914 18.050 19.000 -0.061 0.000 0.815 99 A HN 0.640 nan 8.150 nan 0.000 0.443 100 H N 0.712 119.481 119.070 -0.501 0.000 2.319 100 H HA -0.132 4.481 4.556 0.096 0.000 0.299 100 H C 1.946 177.118 175.328 -0.261 0.000 1.092 100 H CA 2.266 57.987 56.048 -0.546 0.000 1.302 100 H CB -0.131 28.922 29.762 -1.182 0.000 1.373 100 H HN 0.413 nan 8.280 nan 0.000 0.497 101 N N 0.230 118.779 118.700 -0.251 0.000 2.120 101 N HA -0.127 4.667 4.740 0.089 0.000 0.188 101 N C 2.147 177.568 175.510 -0.148 0.000 1.024 101 N CA 1.597 54.537 53.050 -0.183 0.000 0.852 101 N CB -0.251 38.199 38.487 -0.062 0.000 1.003 101 N HN 0.466 nan 8.380 nan 0.000 0.424 102 I N 0.544 121.054 120.570 -0.101 0.000 2.286 102 I HA -0.157 4.066 4.170 0.089 0.000 0.245 102 I C 1.808 177.908 176.117 -0.028 0.000 1.104 102 I CA 0.804 62.074 61.300 -0.050 0.000 1.397 102 I CB -0.071 37.918 38.000 -0.018 0.000 1.072 102 I HN 0.042 nan 8.210 nan 0.000 0.417 103 L N -0.352 120.862 121.223 -0.015 0.000 2.418 103 L HA -0.098 4.295 4.340 0.089 0.000 0.218 103 L C 2.374 179.336 176.870 0.154 0.000 1.125 103 L CA 0.103 55.013 54.840 0.118 0.000 0.835 103 L CB -0.265 41.929 42.059 0.224 0.000 0.953 103 L HN 0.243 nan 8.230 nan 0.000 0.454 104 L N 1.615 122.814 121.223 -0.040 0.000 1.997 104 L HA -0.163 4.231 4.340 0.089 0.000 0.216 104 L C -0.385 176.518 176.870 0.055 0.000 1.074 104 L CA 2.349 57.168 54.840 -0.036 0.000 0.763 104 L CB -1.393 40.534 42.059 -0.220 0.000 0.890 104 L HN 0.142 nan 8.230 nan 0.000 0.434 105 P HA -0.053 nan 4.420 nan 0.000 0.226 105 P C 1.504 178.760 177.300 -0.074 0.000 1.153 105 P CA 1.065 64.136 63.100 -0.049 0.000 0.777 105 P CB -0.032 31.608 31.700 -0.101 0.000 0.794 106 S N -1.456 114.218 115.700 -0.043 0.000 2.522 106 S HA 0.074 4.597 4.470 0.089 0.000 0.227 106 S C 0.758 175.213 174.600 -0.241 0.000 0.986 106 S CA 0.613 58.743 58.200 -0.117 0.000 0.929 106 S CB -0.616 62.552 63.200 -0.053 0.000 0.769 106 S HN 0.131 nan 8.310 nan 0.000 0.529 107 F N 1.250 121.306 119.950 0.177 0.000 2.724 107 F HA 0.292 4.846 4.527 0.046 0.000 0.310 107 F C 1.153 177.046 175.800 0.155 0.000 1.107 107 F CA -0.651 57.484 58.000 0.225 0.000 1.218 107 F CB 0.043 39.134 39.000 0.152 0.000 1.042 107 F HN 0.009 nan 8.300 nan 0.000 0.540 108 S N -0.725 115.086 115.700 0.185 0.000 2.624 108 S HA 0.096 4.620 4.470 0.089 0.000 0.263 108 S C 1.307 175.963 174.600 0.094 0.000 1.287 108 S CA -0.405 57.861 58.200 0.110 0.000 0.990 108 S CB 1.153 64.371 63.200 0.031 0.000 0.950 108 S HN 0.209 nan 8.310 nan 0.000 0.561 109 Q N 0.212 120.059 119.800 0.079 0.000 2.124 109 Q HA -0.118 4.275 4.340 0.089 0.000 0.202 109 Q C 2.100 178.102 176.000 0.003 0.000 0.977 109 Q CA 1.791 57.646 55.803 0.087 0.000 0.850 109 Q CB -0.441 28.363 28.738 0.111 0.000 0.901 109 Q HN 0.729 nan 8.270 nan 0.000 0.429 110 Q N -0.624 119.144 119.800 -0.054 0.000 2.124 110 Q HA -0.040 4.353 4.340 0.089 0.000 0.202 110 Q C 1.953 177.819 176.000 -0.223 0.000 0.977 110 Q CA 1.474 57.184 55.803 -0.154 0.000 0.850 110 Q CB -0.586 28.075 28.738 -0.128 0.000 0.901 110 Q HN 0.499 nan 8.270 nan 0.000 0.429 111 A N 0.536 123.243 122.820 -0.188 0.000 2.019 111 A HA -0.146 4.228 4.320 0.089 0.000 0.219 111 A C 1.980 179.335 177.584 -0.383 0.000 1.164 111 A CA 1.219 53.063 52.037 -0.322 0.000 0.644 111 A CB -0.340 18.500 19.000 -0.268 0.000 0.805 111 A HN 0.223 nan 8.150 nan 0.000 0.449 112 M N -0.154 119.350 119.600 -0.161 0.000 2.279 112 M HA -0.110 4.424 4.480 0.089 0.000 0.264 112 M C 1.708 177.879 176.300 -0.215 0.000 1.062 112 M CA 1.330 56.566 55.300 -0.106 0.000 1.099 112 M CB -1.109 31.422 32.600 -0.115 0.000 1.394 112 M HN 0.423 nan 8.290 nan 0.000 0.426 113 K N -0.274 119.868 120.400 -0.430 0.000 2.147 113 K HA -0.061 4.312 4.320 0.089 0.000 0.205 113 K C 2.117 178.581 176.600 -0.227 0.000 1.049 113 K CA 1.286 57.259 56.287 -0.524 0.000 0.936 113 K CB -0.382 31.705 32.500 -0.689 0.000 0.722 113 K HN 0.465 nan 8.250 nan 0.000 0.446 114 G N -0.199 108.446 108.800 -0.258 0.000 2.430 114 G HA2 -0.177 3.836 3.960 0.089 0.000 0.216 114 G HA3 -0.177 3.836 3.960 0.089 0.000 0.216 114 G C 0.971 175.820 174.900 -0.085 0.000 1.146 114 G CA 0.295 45.276 45.100 -0.199 0.000 0.793 114 G HN 0.177 nan 8.290 nan 0.000 0.537 115 Y N -0.116 120.181 120.300 -0.004 0.000 2.457 115 Y HA 0.069 4.659 4.550 0.068 0.000 0.292 115 Y C 2.378 178.289 175.900 0.019 0.000 1.125 115 Y CA 0.132 58.233 58.100 0.001 0.000 1.254 115 Y CB -0.862 37.572 38.460 -0.044 0.000 1.012 115 Y HN 0.418 nan 8.280 nan 0.000 0.555 116 H N 0.182 119.324 119.070 0.119 0.000 2.319 116 H HA -0.217 4.388 4.556 0.082 0.000 0.297 116 H C 2.270 177.674 175.328 0.127 0.000 1.097 116 H CA 1.959 58.106 56.048 0.165 0.000 1.285 116 H CB -0.103 29.790 29.762 0.218 0.000 1.368 116 H HN 0.233 nan 8.280 nan 0.000 0.495 117 A N 0.271 123.171 122.820 0.133 0.000 1.908 117 A HA -0.228 4.146 4.320 0.089 0.000 0.218 117 A C 2.498 180.083 177.584 0.001 0.000 1.181 117 A CA 2.039 54.112 52.037 0.059 0.000 0.627 117 A CB -0.725 18.321 19.000 0.077 0.000 0.818 117 A HN 0.554 nan 8.150 nan 0.000 0.445 118 M N -1.217 118.400 119.600 0.029 0.000 2.132 118 M HA -0.114 4.419 4.480 0.089 0.000 0.263 118 M C 2.373 178.666 176.300 -0.011 0.000 1.065 118 M CA 1.639 56.949 55.300 0.018 0.000 1.122 118 M CB -0.421 32.212 32.600 0.055 0.000 1.365 118 M HN 0.404 nan 8.290 nan 0.000 0.411 119 M N -0.773 118.803 119.600 -0.039 0.000 2.159 119 M HA -0.166 4.368 4.480 0.089 0.000 0.263 119 M C 2.120 178.356 176.300 -0.108 0.000 1.063 119 M CA 1.149 56.406 55.300 -0.072 0.000 1.110 119 M CB -0.475 32.066 32.600 -0.099 0.000 1.374 119 M HN 0.120 nan 8.290 nan 0.000 0.411 120 V N 0.497 120.302 119.914 -0.181 0.000 2.427 120 V HA -0.261 3.912 4.120 0.089 0.000 0.248 120 V C 2.176 178.228 176.094 -0.069 0.000 1.051 120 V CA 1.879 64.088 62.300 -0.151 0.000 1.048 120 V CB -0.728 30.996 31.823 -0.166 0.000 0.666 120 V HN 0.513 nan 8.190 nan 0.000 0.456 121 D N 0.538 120.912 120.400 -0.044 0.000 2.103 121 D HA -0.202 4.491 4.640 0.089 0.000 0.190 121 D C 2.038 178.336 176.300 -0.003 0.000 0.997 121 D CA 1.764 55.754 54.000 -0.017 0.000 0.833 121 D CB 0.015 40.811 40.800 -0.007 0.000 0.961 121 D HN 0.301 nan 8.370 nan 0.000 0.447 122 I N 1.355 121.935 120.570 0.018 0.000 2.353 122 I HA -0.131 4.092 4.170 0.089 0.000 0.248 122 I C 2.727 178.857 176.117 0.022 0.000 1.119 122 I CA 0.741 62.086 61.300 0.075 0.000 1.417 122 I CB -1.703 36.366 38.000 0.116 0.000 1.078 122 I HN -0.020 nan 8.210 nan 0.000 0.421 123 A N 0.862 123.665 122.820 -0.030 0.000 1.908 123 A HA -0.150 4.224 4.320 0.089 0.000 0.218 123 A C 2.575 180.072 177.584 -0.145 0.000 1.181 123 A CA 1.825 53.812 52.037 -0.083 0.000 0.627 123 A CB -1.005 17.954 19.000 -0.068 0.000 0.818 123 A HN 0.235 nan 8.150 nan 0.000 0.445 124 V N 0.102 119.946 119.914 -0.115 0.000 2.332 124 V HA -0.335 3.838 4.120 0.089 0.000 0.248 124 V C 2.662 178.635 176.094 -0.201 0.000 1.055 124 V CA 2.295 64.511 62.300 -0.140 0.000 1.038 124 V CB -0.884 30.885 31.823 -0.089 0.000 0.651 124 V HN 0.649 nan 8.190 nan 0.000 0.450 125 Q N -0.872 118.812 119.800 -0.193 0.000 2.084 125 Q HA -0.234 4.160 4.340 0.089 0.000 0.202 125 Q C 2.290 177.883 176.000 -0.678 0.000 0.978 125 Q CA 1.783 57.398 55.803 -0.312 0.000 0.844 125 Q CB -0.313 28.351 28.738 -0.123 0.000 0.898 125 Q HN 0.553 nan 8.270 nan 0.000 0.426 126 L N 0.187 120.973 121.223 -0.728 0.000 2.017 126 L HA -0.148 4.246 4.340 0.089 0.000 0.208 126 L C 2.141 178.500 176.870 -0.851 0.000 1.073 126 L CA 1.368 55.605 54.840 -1.005 0.000 0.745 126 L CB -0.397 41.236 42.059 -0.711 0.000 0.894 126 L HN -0.039 nan 8.230 nan 0.000 0.432 127 V N -0.434 119.184 119.914 -0.494 0.000 2.343 127 V HA -0.269 3.905 4.120 0.089 0.000 0.247 127 V C 2.672 178.706 176.094 -0.100 0.000 1.051 127 V CA 1.679 63.853 62.300 -0.209 0.000 1.036 127 V CB -0.695 31.030 31.823 -0.163 0.000 0.654 127 V HN 0.524 nan 8.190 nan 0.000 0.451 128 Q N -0.014 119.662 119.800 -0.206 0.000 2.124 128 Q HA -0.221 4.172 4.340 0.089 0.000 0.202 128 Q C 2.289 178.213 176.000 -0.127 0.000 0.977 128 Q CA 1.679 57.398 55.803 -0.140 0.000 0.850 128 Q CB -0.361 28.282 28.738 -0.159 0.000 0.901 128 Q HN 0.678 nan 8.270 nan 0.000 0.429 129 K N -0.374 119.865 120.400 -0.268 0.000 2.032 129 K HA -0.175 4.198 4.320 0.089 0.000 0.209 129 K C 1.695 178.333 176.600 0.064 0.000 1.048 129 K CA 1.392 57.564 56.287 -0.192 0.000 0.927 129 K CB -0.079 32.188 32.500 -0.389 0.000 0.712 129 K HN 0.150 nan 8.250 nan 0.000 0.441 130 W N 1.812 123.010 121.300 -0.169 0.000 2.436 130 W HA -0.003 4.711 4.660 0.091 0.000 0.284 130 W C 1.890 178.420 176.519 0.019 0.000 1.225 130 W CA 0.257 57.485 57.345 -0.195 0.000 1.271 130 W CB -0.468 28.662 29.460 -0.550 0.000 1.114 130 W HN 0.194 nan 8.180 nan 0.000 0.559 131 E N 0.158 120.582 120.200 0.375 0.000 2.204 131 E HA -0.137 4.266 4.350 0.089 0.000 0.195 131 E C 1.670 178.342 176.600 0.120 0.000 0.990 131 E CA 0.980 57.542 56.400 0.270 0.000 0.821 131 E CB -0.226 29.548 29.700 0.124 0.000 0.750 131 E HN 0.375 nan 8.360 nan 0.000 0.477 132 R N 0.099 120.644 120.500 0.075 0.000 2.334 132 R HA 0.224 4.618 4.340 0.089 0.000 0.216 132 R C 0.575 176.881 176.300 0.010 0.000 0.905 132 R CA -0.181 55.933 56.100 0.022 0.000 1.064 132 R CB 0.278 30.572 30.300 -0.011 0.000 1.046 132 R HN 0.014 nan 8.270 nan 0.000 0.508 133 L N 1.705 122.937 121.223 0.016 0.000 2.439 133 L HA 0.093 4.487 4.340 0.089 0.000 0.269 133 L C 0.493 177.347 176.870 -0.028 0.000 1.179 133 L CA -0.266 54.558 54.840 -0.026 0.000 0.828 133 L CB 0.287 42.303 42.059 -0.071 0.000 1.106 133 L HN 0.140 nan 8.230 nan 0.000 0.467 134 N N 0.872 119.549 118.700 -0.038 0.000 2.347 134 N HA 0.283 5.076 4.740 0.089 0.000 0.253 134 N C -0.087 175.398 175.510 -0.041 0.000 1.274 134 N CA -0.406 52.626 53.050 -0.031 0.000 0.941 134 N CB 0.759 39.230 38.487 -0.027 0.000 1.200 134 N HN 0.683 nan 8.380 nan 0.000 0.514 135 A N -0.262 122.538 122.820 -0.032 0.000 2.520 135 A HA 0.350 4.723 4.320 0.089 0.000 0.235 135 A C 1.170 178.728 177.584 -0.042 0.000 1.065 135 A CA 0.963 52.978 52.037 -0.037 0.000 0.764 135 A CB -0.974 18.011 19.000 -0.026 0.000 1.002 135 A HN 0.927 nan 8.150 nan 0.000 0.502 136 D N -0.045 120.321 120.400 -0.056 0.000 2.332 136 D HA -0.208 4.485 4.640 0.089 0.000 0.166 136 D C 0.368 176.633 176.300 -0.058 0.000 1.574 136 D CA 1.886 55.855 54.000 -0.053 0.000 1.598 136 D CB -2.130 38.657 40.800 -0.021 0.000 1.354 136 D HN 0.999 nan 8.370 nan 0.000 0.481 137 E N 0.967 121.128 120.200 -0.066 0.000 2.436 137 E HA 0.449 4.852 4.350 0.089 0.000 0.262 137 E C 0.665 177.187 176.600 -0.130 0.000 1.063 137 E CA 0.503 56.854 56.400 -0.083 0.000 0.944 137 E CB 0.371 30.002 29.700 -0.116 0.000 0.950 137 E HN 0.901 nan 8.360 nan 0.000 0.444 138 H N 0.559 119.509 119.070 -0.201 0.000 2.812 138 H HA 0.534 5.143 4.556 0.089 0.000 0.355 138 H C -0.713 174.448 175.328 -0.278 0.000 1.207 138 H CA -1.059 54.818 56.048 -0.286 0.000 1.217 138 H CB 0.683 30.308 29.762 -0.229 0.000 1.874 138 H HN 0.290 nan 8.280 nan 0.000 0.581 139 I N 1.042 121.444 120.570 -0.281 0.000 2.377 139 I HA 0.128 4.351 4.170 0.089 0.000 0.293 139 I C -0.088 175.920 176.117 -0.181 0.000 0.987 139 I CA -0.490 60.576 61.300 -0.390 0.000 1.185 139 I CB 1.812 39.336 38.000 -0.794 0.000 1.341 139 I HN 0.466 nan 8.210 nan 0.000 0.455 140 E N 5.159 125.289 120.200 -0.117 0.000 2.001 140 E HA 0.140 4.543 4.350 0.089 0.000 0.279 140 E C 0.570 177.128 176.600 -0.069 0.000 1.045 140 E CA -0.269 56.094 56.400 -0.061 0.000 0.833 140 E CB 1.509 31.204 29.700 -0.008 0.000 1.077 140 E HN 0.455 nan 8.360 nan 0.000 0.397 141 V N 5.346 125.148 119.914 -0.186 0.000 2.244 141 V HA -0.160 4.013 4.120 0.089 0.000 0.244 141 V C -1.016 175.088 176.094 0.017 0.000 1.042 141 V CA 1.527 63.748 62.300 -0.133 0.000 1.006 141 V CB -1.066 30.520 31.823 -0.394 0.000 0.641 141 V HN 0.549 nan 8.190 nan 0.000 0.446 142 P HA -0.119 nan 4.420 nan 0.000 0.216 142 P C 1.412 178.733 177.300 0.036 0.000 1.150 142 P CA 1.242 64.345 63.100 0.005 0.000 0.837 142 P CB 0.034 31.707 31.700 -0.044 0.000 0.786 143 E N -0.462 119.759 120.200 0.035 0.000 2.051 143 E HA -0.168 4.236 4.350 0.089 0.000 0.192 143 E C 1.785 178.438 176.600 0.089 0.000 0.991 143 E CA 1.272 57.701 56.400 0.048 0.000 0.799 143 E CB -0.873 28.850 29.700 0.037 0.000 0.748 143 E HN 0.228 nan 8.360 nan 0.000 0.449 144 D N -0.615 119.882 120.400 0.162 0.000 2.149 144 D HA -0.084 4.609 4.640 0.089 0.000 0.201 144 D C 1.718 178.152 176.300 0.223 0.000 0.972 144 D CA 0.746 54.911 54.000 0.274 0.000 0.835 144 D CB -0.015 41.061 40.800 0.460 0.000 0.966 144 D HN 0.109 nan 8.370 nan 0.000 0.476 145 M N 0.271 119.976 119.600 0.176 0.000 2.159 145 M HA -0.081 4.452 4.480 0.089 0.000 0.263 145 M C 2.092 178.462 176.300 0.118 0.000 1.063 145 M CA 1.101 56.486 55.300 0.142 0.000 1.110 145 M CB -1.253 31.419 32.600 0.121 0.000 1.374 145 M HN -0.074 nan 8.290 nan 0.000 0.411 146 T N 0.121 114.733 114.554 0.097 0.000 2.857 146 T HA -0.059 4.344 4.350 0.089 0.000 0.266 146 T C 1.984 176.707 174.700 0.039 0.000 1.048 146 T CA 0.946 63.109 62.100 0.106 0.000 1.139 146 T CB -0.073 68.861 68.868 0.110 0.000 0.874 146 T HN 0.365 nan 8.240 nan 0.000 0.455 147 R N 0.523 120.993 120.500 -0.051 0.000 2.091 147 R HA -0.038 4.355 4.340 0.089 0.000 0.238 147 R C 2.470 178.629 176.300 -0.234 0.000 1.136 147 R CA 1.247 57.183 56.100 -0.273 0.000 0.959 147 R CB -0.638 29.293 30.300 -0.615 0.000 0.856 147 R HN 0.326 nan 8.270 nan 0.000 0.437 148 L N 0.854 122.068 121.223 -0.013 0.000 2.027 148 L HA -0.173 4.220 4.340 0.089 0.000 0.206 148 L C 2.520 179.463 176.870 0.123 0.000 1.074 148 L CA 2.169 57.090 54.840 0.134 0.000 0.745 148 L CB -0.516 41.663 42.059 0.200 0.000 0.898 148 L HN 0.295 nan 8.230 nan 0.000 0.433 149 T N -2.307 112.329 114.554 0.137 0.000 2.857 149 T HA -0.148 4.256 4.350 0.089 0.000 0.266 149 T C 1.961 176.780 174.700 0.198 0.000 1.048 149 T CA 1.371 63.583 62.100 0.188 0.000 1.139 149 T CB -0.791 68.201 68.868 0.207 0.000 0.874 149 T HN 0.367 nan 8.240 nan 0.000 0.455 150 L N 1.046 122.360 121.223 0.150 0.000 2.012 150 L HA -0.101 4.292 4.340 0.089 0.000 0.210 150 L C 2.654 179.675 176.870 0.251 0.000 1.073 150 L CA 1.841 56.751 54.840 0.118 0.000 0.748 150 L CB -0.631 41.377 42.059 -0.084 0.000 0.891 150 L HN 0.207 nan 8.230 nan 0.000 0.431 151 D N -1.020 119.492 120.400 0.186 0.000 2.178 151 D HA -0.141 4.552 4.640 0.089 0.000 0.202 151 D C 2.170 178.545 176.300 0.124 0.000 0.974 151 D CA 1.337 55.452 54.000 0.191 0.000 0.841 151 D CB -0.117 40.734 40.800 0.086 0.000 0.953 151 D HN 0.218 nan 8.370 nan 0.000 0.478 152 T N 0.304 114.945 114.554 0.145 0.000 2.777 152 T HA -0.024 4.379 4.350 0.089 0.000 0.266 152 T C 2.118 176.923 174.700 0.174 0.000 1.040 152 T CA 0.547 62.734 62.100 0.146 0.000 1.141 152 T CB -0.137 68.837 68.868 0.177 0.000 0.868 152 T HN 0.150 nan 8.240 nan 0.000 0.444 153 I N 1.168 121.862 120.570 0.208 0.000 2.394 153 I HA -0.047 4.177 4.170 0.089 0.000 0.251 153 I C 2.846 179.037 176.117 0.124 0.000 1.136 153 I CA 0.938 62.333 61.300 0.158 0.000 1.425 153 I CB -0.660 37.421 38.000 0.136 0.000 1.079 153 I HN 0.296 nan 8.210 nan 0.000 0.425 154 G N 1.278 110.151 108.800 0.123 0.000 2.446 154 G HA2 -0.215 3.798 3.960 0.089 0.000 0.217 154 G HA3 -0.215 3.798 3.960 0.089 0.000 0.217 154 G C 1.700 176.374 174.900 -0.377 0.000 1.168 154 G CA 0.649 45.626 45.100 -0.204 0.000 0.771 154 G HN 0.258 nan 8.290 nan 0.000 0.551 155 L N -0.155 120.941 121.223 -0.211 0.000 2.044 155 L HA -0.068 4.325 4.340 0.089 0.000 0.205 155 L C 2.981 179.803 176.870 -0.080 0.000 1.075 155 L CA 0.839 55.572 54.840 -0.178 0.000 0.747 155 L CB -0.417 41.584 42.059 -0.097 0.000 0.903 155 L HN 0.254 nan 8.230 nan 0.000 0.435 156 C N -0.260 119.035 119.300 -0.007 0.000 2.448 156 C HA -0.001 4.512 4.460 0.089 0.000 0.280 156 C C 2.710 177.684 174.990 -0.027 0.000 1.398 156 C CA 0.594 59.611 59.018 -0.001 0.000 1.774 156 C CB -1.409 26.290 27.740 -0.068 0.000 1.888 156 C HN 0.687 nan 8.230 nan 0.000 0.519 157 G N 0.350 109.163 108.800 0.022 0.000 2.408 157 G HA2 0.081 4.094 3.960 0.089 0.000 0.213 157 G HA3 0.081 4.094 3.960 0.089 0.000 0.213 157 G C 0.785 175.821 174.900 0.228 0.000 1.177 157 G CA 1.107 46.280 45.100 0.122 0.000 0.802 157 G HN 0.602 nan 8.290 nan 0.000 0.533 158 F N -1.912 117.974 119.950 -0.107 0.000 2.790 158 F HA 0.427 5.005 4.527 0.085 0.000 0.347 158 F C -0.076 175.673 175.800 -0.085 0.000 1.252 158 F CA -1.635 56.302 58.000 -0.106 0.000 1.109 158 F CB -1.063 37.858 39.000 -0.130 0.000 1.205 158 F HN 0.038 nan 8.300 nan 0.000 0.510 159 N N 1.656 120.216 118.700 -0.233 0.000 2.714 159 N HA -0.314 4.479 4.740 0.089 0.000 0.252 159 N C -1.240 174.050 175.510 -0.367 0.000 1.014 159 N CA 0.954 53.858 53.050 -0.243 0.000 0.735 159 N CB -1.431 36.982 38.487 -0.123 0.000 0.924 159 N HN 0.785 nan 8.380 nan 0.000 0.540 160 Y N 0.187 119.981 120.300 -0.843 0.000 2.364 160 Y HA 0.527 5.130 4.550 0.087 0.000 0.340 160 Y C 0.068 175.453 175.900 -0.859 0.000 0.975 160 Y CA -1.017 56.515 58.100 -0.946 0.000 1.089 160 Y CB 1.013 38.535 38.460 -1.563 0.000 1.192 160 Y HN 0.025 nan 8.280 nan 0.000 0.454 161 R N 6.131 125.944 120.500 -1.145 0.000 2.204 161 R HA 0.178 4.571 4.340 0.089 0.000 0.341 161 R C -0.244 175.642 176.300 -0.691 0.000 1.035 161 R CA -0.305 55.349 56.100 -0.743 0.000 0.887 161 R CB 0.384 30.401 30.300 -0.472 0.000 1.114 161 R HN 0.743 nan 8.270 nan 0.000 0.473 162 F N 1.152 120.959 119.950 -0.238 0.000 2.407 162 F HA -0.037 4.542 4.527 0.087 0.000 0.299 162 F C 0.833 176.630 175.800 -0.004 0.000 1.097 162 F CA 0.043 57.995 58.000 -0.081 0.000 1.422 162 F CB -0.120 38.844 39.000 -0.061 0.000 1.067 162 F HN 0.504 nan 8.300 nan 0.000 0.539 163 N N 0.256 119.025 118.700 0.116 0.000 2.714 163 N HA -0.203 4.591 4.740 0.089 0.000 0.253 163 N C 1.070 176.714 175.510 0.224 0.000 1.024 163 N CA 0.833 53.985 53.050 0.171 0.000 0.726 163 N CB -1.340 37.159 38.487 0.020 0.000 0.908 163 N HN 0.147 nan 8.380 nan 0.000 0.542 164 S N -0.953 114.792 115.700 0.075 0.000 2.423 164 S HA -0.018 4.506 4.470 0.089 0.000 0.231 164 S C 1.203 175.717 174.600 -0.143 0.000 1.014 164 S CA 0.627 58.773 58.200 -0.091 0.000 0.965 164 S CB -0.062 62.961 63.200 -0.295 0.000 0.785 164 S HN 0.436 nan 8.310 nan 0.000 0.495 165 F N -0.229 119.778 119.950 0.094 0.000 2.804 165 F HA 0.238 4.817 4.527 0.087 0.000 0.303 165 F C 0.743 176.424 175.800 -0.198 0.000 1.154 165 F CA -0.201 57.761 58.000 -0.064 0.000 1.401 165 F CB -0.452 38.456 39.000 -0.153 0.000 1.106 165 F HN 0.228 nan 8.300 nan 0.000 0.568 166 Y N -0.589 119.792 120.300 0.134 0.000 2.507 166 Y HA 0.316 4.918 4.550 0.088 0.000 0.254 166 Y C 0.564 176.499 175.900 0.059 0.000 1.171 166 Y CA -0.293 57.859 58.100 0.087 0.000 1.238 166 Y CB 0.244 38.741 38.460 0.061 0.000 1.148 166 Y HN -0.242 nan 8.280 nan 0.000 0.525 167 R N -0.554 120.039 120.500 0.155 0.000 2.795 167 R HA 0.245 4.639 4.340 0.089 0.000 0.275 167 R C -0.288 176.048 176.300 0.060 0.000 0.981 167 R CA -0.638 55.523 56.100 0.102 0.000 0.917 167 R CB 1.665 32.021 30.300 0.094 0.000 1.202 167 R HN 0.013 nan 8.270 nan 0.000 0.469 168 D N 0.938 121.365 120.400 0.046 0.000 2.269 168 D HA -0.033 4.660 4.640 0.089 0.000 0.220 168 D C -0.210 176.102 176.300 0.020 0.000 0.962 168 D CA 1.317 55.334 54.000 0.029 0.000 0.884 168 D CB 0.531 41.345 40.800 0.023 0.000 1.023 168 D HN 0.322 nan 8.370 nan 0.000 0.484 169 Q N 1.387 121.200 119.800 0.022 0.000 2.303 169 Q HA 0.327 4.720 4.340 0.089 0.000 0.257 169 Q C -2.345 173.668 176.000 0.021 0.000 0.941 169 Q CA -1.602 54.209 55.803 0.013 0.000 0.931 169 Q CB 1.590 30.332 28.738 0.008 0.000 1.215 169 Q HN -0.020 nan 8.270 nan 0.000 0.437 170 P HA -0.099 nan 4.420 nan 0.000 0.270 170 P C -0.517 176.829 177.300 0.077 0.000 1.227 170 P CA -0.232 62.885 63.100 0.028 0.000 0.788 170 P CB 0.441 32.130 31.700 -0.018 0.000 0.926 171 H N 3.027 122.117 119.070 0.033 0.000 3.115 171 H HA -0.054 4.557 4.556 0.091 0.000 0.324 171 H C -1.413 173.958 175.328 0.072 0.000 1.007 171 H CA -0.669 55.442 56.048 0.106 0.000 1.385 171 H CB 0.208 30.114 29.762 0.240 0.000 1.351 171 H HN 0.228 nan 8.280 nan 0.000 0.592 172 P HA -0.203 nan 4.420 nan 0.000 0.216 172 P C 1.518 178.934 177.300 0.194 0.000 1.150 172 P CA 1.211 64.347 63.100 0.060 0.000 0.843 172 P CB -0.217 31.464 31.700 -0.032 0.000 0.787 173 F N 0.090 120.260 119.950 0.367 0.000 2.126 173 F HA -0.179 4.401 4.527 0.089 0.000 0.299 173 F C 2.047 177.800 175.800 -0.080 0.000 1.096 173 F CA 1.465 59.547 58.000 0.137 0.000 1.255 173 F CB -0.760 38.333 39.000 0.156 0.000 0.997 173 F HN -0.224 nan 8.300 nan 0.000 0.479 174 I N -0.514 120.110 120.570 0.090 0.000 2.179 174 I HA -0.314 3.909 4.170 0.089 0.000 0.242 174 I C 2.271 178.290 176.117 -0.163 0.000 1.088 174 I CA 1.739 62.947 61.300 -0.154 0.000 1.357 174 I CB -0.920 36.928 38.000 -0.253 0.000 1.051 174 I HN 0.121 nan 8.210 nan 0.000 0.409 175 T N 0.058 114.558 114.554 -0.090 0.000 2.720 175 T HA -0.185 4.218 4.350 0.089 0.000 0.268 175 T C 2.131 176.746 174.700 -0.142 0.000 1.037 175 T CA 1.934 63.980 62.100 -0.090 0.000 1.144 175 T CB -0.186 68.652 68.868 -0.050 0.000 0.864 175 T HN 0.276 nan 8.240 nan 0.000 0.444 176 S N 0.689 116.273 115.700 -0.195 0.000 2.368 176 S HA 0.030 4.553 4.470 0.089 0.000 0.224 176 S C 2.018 176.392 174.600 -0.377 0.000 1.029 176 S CA 1.017 59.055 58.200 -0.269 0.000 0.988 176 S CB -0.337 62.682 63.200 -0.303 0.000 0.838 176 S HN 0.438 nan 8.310 nan 0.000 0.462 177 M N 1.201 120.518 119.600 -0.472 0.000 2.086 177 M HA -0.108 4.425 4.480 0.089 0.000 0.261 177 M C 1.901 178.029 176.300 -0.286 0.000 1.067 177 M CA 1.512 56.529 55.300 -0.472 0.000 1.116 177 M CB -0.298 32.037 32.600 -0.442 0.000 1.348 177 M HN 0.151 nan 8.290 nan 0.000 0.407 178 V N 0.351 120.152 119.914 -0.188 0.000 2.343 178 V HA -0.286 3.888 4.120 0.089 0.000 0.247 178 V C 2.416 178.468 176.094 -0.069 0.000 1.051 178 V CA 2.225 64.479 62.300 -0.077 0.000 1.036 178 V CB -0.932 30.861 31.823 -0.050 0.000 0.654 178 V HN 0.536 nan 8.190 nan 0.000 0.451 179 R N -0.058 120.379 120.500 -0.104 0.000 2.115 179 R HA -0.091 4.303 4.340 0.089 0.000 0.230 179 R C 2.259 178.530 176.300 -0.048 0.000 1.111 179 R CA 1.399 57.460 56.100 -0.065 0.000 0.976 179 R CB -0.373 29.887 30.300 -0.066 0.000 0.870 179 R HN 0.505 nan 8.270 nan 0.000 0.445 180 A N 0.623 123.338 122.820 -0.174 0.000 1.930 180 A HA -0.086 4.287 4.320 0.089 0.000 0.217 180 A C 2.082 179.672 177.584 0.011 0.000 1.175 180 A CA 0.944 52.873 52.037 -0.180 0.000 0.627 180 A CB -0.415 18.034 19.000 -0.918 0.000 0.815 180 A HN 0.314 nan 8.150 nan 0.000 0.443 181 L N -0.652 120.556 121.223 -0.025 0.000 2.083 181 L HA -0.183 4.210 4.340 0.089 0.000 0.209 181 L C 2.333 179.302 176.870 0.166 0.000 1.083 181 L CA 1.447 56.430 54.840 0.239 0.000 0.752 181 L CB -0.486 41.701 42.059 0.214 0.000 0.899 181 L HN 0.393 nan 8.230 nan 0.000 0.433 182 D N -0.065 120.383 120.400 0.080 0.000 2.104 182 D HA -0.242 4.451 4.640 0.089 0.000 0.194 182 D C 2.035 178.346 176.300 0.020 0.000 0.994 182 D CA 1.511 55.539 54.000 0.046 0.000 0.830 182 D CB 0.250 41.062 40.800 0.020 0.000 0.959 182 D HN 0.267 nan 8.370 nan 0.000 0.452 183 E N 0.834 121.041 120.200 0.011 0.000 2.077 183 E HA -0.105 4.298 4.350 0.089 0.000 0.193 183 E C 1.842 178.317 176.600 -0.209 0.000 0.989 183 E CA 1.572 57.900 56.400 -0.120 0.000 0.800 183 E CB -0.386 29.221 29.700 -0.155 0.000 0.746 183 E HN 0.181 nan 8.360 nan 0.000 0.452 184 A N 0.592 123.397 122.820 -0.024 0.000 1.908 184 A HA -0.190 4.183 4.320 0.089 0.000 0.218 184 A C 2.192 179.801 177.584 0.042 0.000 1.181 184 A CA 2.094 54.150 52.037 0.031 0.000 0.627 184 A CB -0.508 18.705 19.000 0.355 0.000 0.818 184 A HN 0.319 nan 8.150 nan 0.000 0.445 185 M N -0.038 119.605 119.600 0.072 0.000 2.200 185 M HA -0.056 4.477 4.480 0.089 0.000 0.265 185 M C 1.535 177.839 176.300 0.005 0.000 1.066 185 M CA 1.003 56.346 55.300 0.071 0.000 1.127 185 M CB -1.598 31.047 32.600 0.074 0.000 1.379 185 M HN 0.387 nan 8.290 nan 0.000 0.420 186 N N 0.955 119.621 118.700 -0.055 0.000 2.223 186 N HA -0.115 4.678 4.740 0.089 0.000 0.185 186 N C 1.514 176.919 175.510 -0.176 0.000 1.016 186 N CA 0.995 53.989 53.050 -0.094 0.000 0.863 186 N CB -0.270 38.159 38.487 -0.098 0.000 0.983 186 N HN 0.426 nan 8.380 nan 0.000 0.429 187 K N 0.660 120.873 120.400 -0.313 0.000 2.280 187 K HA -0.001 4.372 4.320 0.089 0.000 0.202 187 K C 1.833 178.319 176.600 -0.191 0.000 1.047 187 K CA 0.440 56.423 56.287 -0.507 0.000 0.942 187 K CB -0.087 31.706 32.500 -1.178 0.000 0.739 187 K HN 0.184 nan 8.250 nan 0.000 0.457 188 L N 0.481 121.727 121.223 0.038 0.000 2.191 188 L HA -0.215 4.178 4.340 0.089 0.000 0.212 188 L C 2.734 179.652 176.870 0.080 0.000 1.103 188 L CA 1.598 56.545 54.840 0.180 0.000 0.769 188 L CB -0.555 41.593 42.059 0.149 0.000 0.908 188 L HN 0.321 nan 8.230 nan 0.000 0.438 189 Q N 0.493 120.297 119.800 0.007 0.000 2.319 189 Q HA 0.095 4.488 4.340 0.089 0.000 0.202 189 Q C 0.847 176.832 176.000 -0.025 0.000 0.896 189 Q CA 0.001 55.805 55.803 0.002 0.000 0.942 189 Q CB -0.225 28.512 28.738 -0.003 0.000 1.083 189 Q HN 0.449 nan 8.270 nan 0.000 0.510 190 R N 0.332 120.782 120.500 -0.083 0.000 2.196 190 R HA 0.561 4.955 4.340 0.089 0.000 0.340 190 R C 1.001 177.272 176.300 -0.048 0.000 1.043 190 R CA 0.287 56.308 56.100 -0.131 0.000 0.883 190 R CB 1.224 31.273 30.300 -0.418 0.000 1.078 190 R HN 0.372 nan 8.270 nan 0.000 0.462 191 A N 3.529 126.355 122.820 0.010 0.000 2.014 191 A HA -0.073 4.300 4.320 0.089 0.000 0.218 191 A C 0.381 177.988 177.584 0.038 0.000 1.163 191 A CA 0.924 52.979 52.037 0.030 0.000 0.652 191 A CB 0.002 19.025 19.000 0.037 0.000 0.808 191 A HN 0.695 nan 8.150 nan 0.000 0.449 192 N N -0.604 118.134 118.700 0.064 0.000 2.841 192 N HA 0.323 5.116 4.740 0.089 0.000 0.257 192 N C -2.522 173.057 175.510 0.115 0.000 1.396 192 N CA -1.169 51.937 53.050 0.094 0.000 0.823 192 N CB 1.482 40.039 38.487 0.117 0.000 1.162 192 N HN 0.012 nan 8.380 nan 0.000 0.503 193 P HA -0.120 nan 4.420 nan 0.000 0.218 193 P C 0.197 177.518 177.300 0.035 0.000 1.148 193 P CA 1.248 64.281 63.100 -0.111 0.000 0.822 193 P CB 0.339 31.984 31.700 -0.092 0.000 0.784 194 D N -1.784 118.665 120.400 0.082 0.000 2.340 194 D HA -0.005 4.689 4.640 0.089 0.000 0.217 194 D C 0.267 176.634 176.300 0.110 0.000 1.081 194 D CA 0.084 54.137 54.000 0.088 0.000 0.842 194 D CB -0.555 40.277 40.800 0.053 0.000 0.934 194 D HN 0.133 nan 8.370 nan 0.000 0.511 195 D N 1.043 121.543 120.400 0.166 0.000 2.488 195 D HA -0.047 4.646 4.640 0.089 0.000 0.238 195 D C -1.534 174.787 176.300 0.035 0.000 1.138 195 D CA -1.281 52.774 54.000 0.091 0.000 0.873 195 D CB 1.718 42.566 40.800 0.080 0.000 1.183 195 D HN -0.067 nan 8.370 nan 0.000 0.458 196 P HA -0.108 nan 4.420 nan 0.000 0.222 196 P C 0.740 177.976 177.300 -0.107 0.000 1.142 196 P CA 1.257 64.335 63.100 -0.037 0.000 0.788 196 P CB 0.081 31.759 31.700 -0.037 0.000 0.767 197 A N -2.047 120.627 122.820 -0.244 0.000 2.172 197 A HA -0.136 4.238 4.320 0.089 0.000 0.216 197 A C 1.120 178.401 177.584 -0.504 0.000 1.154 197 A CA 1.047 52.833 52.037 -0.418 0.000 0.701 197 A CB -1.355 17.289 19.000 -0.594 0.000 0.789 197 A HN 0.279 nan 8.150 nan 0.000 0.465 198 Y N -1.194 119.087 120.300 -0.033 0.000 2.584 198 Y HA 0.112 4.716 4.550 0.089 0.000 0.254 198 Y C 1.196 177.075 175.900 -0.035 0.000 1.177 198 Y CA -0.577 57.496 58.100 -0.046 0.000 1.216 198 Y CB 0.345 38.764 38.460 -0.068 0.000 1.172 198 Y HN 0.178 nan 8.280 nan 0.000 0.529 199 D N 0.950 121.387 120.400 0.062 0.000 2.117 199 D HA -0.192 4.501 4.640 0.089 0.000 0.197 199 D C 2.062 178.389 176.300 0.044 0.000 0.987 199 D CA 1.487 55.515 54.000 0.047 0.000 0.829 199 D CB 0.112 40.923 40.800 0.019 0.000 0.961 199 D HN 0.363 nan 8.370 nan 0.000 0.460 200 E N 1.069 121.288 120.200 0.031 0.000 2.072 200 E HA -0.133 4.271 4.350 0.089 0.000 0.191 200 E C 1.500 178.129 176.600 0.047 0.000 0.985 200 E CA 1.308 57.726 56.400 0.029 0.000 0.801 200 E CB -0.390 29.317 29.700 0.012 0.000 0.750 200 E HN 0.226 nan 8.360 nan 0.000 0.452 201 N N 0.273 119.010 118.700 0.061 0.000 2.094 201 N HA -0.171 4.622 4.740 0.089 0.000 0.191 201 N C 1.595 177.143 175.510 0.064 0.000 1.023 201 N CA 1.903 54.986 53.050 0.055 0.000 0.857 201 N CB -0.099 38.423 38.487 0.059 0.000 1.013 201 N HN 0.151 nan 8.380 nan 0.000 0.426 202 K N 0.358 120.799 120.400 0.067 0.000 2.057 202 K HA -0.071 4.303 4.320 0.089 0.000 0.206 202 K C 2.101 178.779 176.600 0.129 0.000 1.050 202 K CA 0.688 57.033 56.287 0.096 0.000 0.935 202 K CB -0.063 32.481 32.500 0.073 0.000 0.715 202 K HN 0.171 nan 8.250 nan 0.000 0.439 203 R N 1.275 121.826 120.500 0.085 0.000 2.073 203 R HA -0.203 4.190 4.340 0.089 0.000 0.234 203 R C 2.361 178.701 176.300 0.067 0.000 1.134 203 R CA 1.781 57.920 56.100 0.065 0.000 0.952 203 R CB -0.070 30.254 30.300 0.041 0.000 0.850 203 R HN 0.075 nan 8.270 nan 0.000 0.433 204 Q N -0.068 119.776 119.800 0.072 0.000 2.124 204 Q HA -0.174 4.220 4.340 0.089 0.000 0.202 204 Q C 1.736 177.789 176.000 0.089 0.000 0.977 204 Q CA 1.733 57.571 55.803 0.059 0.000 0.850 204 Q CB -0.494 28.275 28.738 0.052 0.000 0.901 204 Q HN 0.350 nan 8.270 nan 0.000 0.429 205 F N 0.546 120.474 119.950 -0.038 0.000 2.095 205 F HA -0.213 4.367 4.527 0.088 0.000 0.298 205 F C 2.042 177.823 175.800 -0.031 0.000 1.104 205 F CA 1.712 59.685 58.000 -0.045 0.000 1.232 205 F CB -0.260 38.726 39.000 -0.023 0.000 0.987 205 F HN 0.157 nan 8.300 nan 0.000 0.475 206 Q N 0.170 119.996 119.800 0.044 0.000 2.167 206 Q HA -0.230 4.163 4.340 0.089 0.000 0.202 206 Q C 2.230 178.182 176.000 -0.080 0.000 0.970 206 Q CA 1.692 57.468 55.803 -0.045 0.000 0.855 206 Q CB -0.683 28.073 28.738 0.030 0.000 0.911 206 Q HN 0.649 nan 8.270 nan 0.000 0.438 207 E N 0.682 120.852 120.200 -0.051 0.000 2.072 207 E HA -0.185 4.218 4.350 0.089 0.000 0.191 207 E C 1.064 177.598 176.600 -0.110 0.000 0.985 207 E CA 1.106 57.471 56.400 -0.059 0.000 0.801 207 E CB 0.197 29.877 29.700 -0.033 0.000 0.750 207 E HN 0.208 nan 8.360 nan 0.000 0.452 208 D N 0.541 120.848 120.400 -0.156 0.000 2.144 208 D HA -0.129 4.565 4.640 0.089 0.000 0.200 208 D C 2.075 178.191 176.300 -0.308 0.000 0.978 208 D CA 0.858 54.716 54.000 -0.236 0.000 0.833 208 D CB -0.145 40.496 40.800 -0.265 0.000 0.961 208 D HN 0.325 nan 8.370 nan 0.000 0.470 209 I N 0.873 121.238 120.570 -0.341 0.000 2.226 209 I HA -0.258 3.965 4.170 0.089 0.000 0.245 209 I C 2.476 178.502 176.117 -0.152 0.000 1.100 209 I CA 1.051 62.186 61.300 -0.274 0.000 1.374 209 I CB -0.136 37.701 38.000 -0.271 0.000 1.057 209 I HN -0.046 nan 8.210 nan 0.000 0.413 210 K N 0.917 121.246 120.400 -0.119 0.000 2.057 210 K HA -0.149 4.224 4.320 0.089 0.000 0.207 210 K C 2.115 178.681 176.600 -0.056 0.000 1.049 210 K CA 1.272 57.519 56.287 -0.067 0.000 0.931 210 K CB 0.037 32.508 32.500 -0.047 0.000 0.714 210 K HN 0.084 nan 8.250 nan 0.000 0.440 211 V N 1.637 121.504 119.914 -0.078 0.000 2.287 211 V HA -0.315 3.858 4.120 0.089 0.000 0.248 211 V C 2.402 178.488 176.094 -0.013 0.000 1.053 211 V CA 2.049 64.323 62.300 -0.044 0.000 1.027 211 V CB -0.348 31.429 31.823 -0.076 0.000 0.646 211 V HN 0.413 nan 8.190 nan 0.000 0.447 212 M N -0.341 119.176 119.600 -0.138 0.000 2.099 212 M HA -0.140 4.394 4.480 0.089 0.000 0.262 212 M C 2.195 178.546 176.300 0.085 0.000 1.067 212 M CA 1.764 56.996 55.300 -0.112 0.000 1.124 212 M CB -0.656 31.733 32.600 -0.352 0.000 1.353 212 M HN 0.354 nan 8.290 nan 0.000 0.410 213 N N 0.829 119.525 118.700 -0.007 0.000 2.069 213 N HA -0.160 4.633 4.740 0.089 0.000 0.191 213 N C 1.247 176.746 175.510 -0.018 0.000 1.031 213 N CA 1.417 54.449 53.050 -0.029 0.000 0.852 213 N CB -0.647 37.809 38.487 -0.051 0.000 1.018 213 N HN 0.276 nan 8.380 nan 0.000 0.423 214 D N 0.522 120.923 120.400 0.002 0.000 2.104 214 D HA -0.126 4.567 4.640 0.089 0.000 0.194 214 D C 2.054 178.365 176.300 0.018 0.000 0.994 214 D CA 0.519 54.524 54.000 0.008 0.000 0.830 214 D CB -0.392 40.419 40.800 0.018 0.000 0.959 214 D HN 0.139 nan 8.370 nan 0.000 0.452 215 L N 0.424 121.685 121.223 0.063 0.000 2.005 215 L HA -0.128 4.265 4.340 0.089 0.000 0.207 215 L C 2.237 179.065 176.870 -0.070 0.000 1.072 215 L CA 1.350 56.208 54.840 0.029 0.000 0.744 215 L CB -0.465 41.656 42.059 0.104 0.000 0.895 215 L HN -0.113 nan 8.230 nan 0.000 0.433 216 V N -0.072 119.787 119.914 -0.092 0.000 2.358 216 V HA -0.255 3.918 4.120 0.089 0.000 0.246 216 V C 2.260 178.262 176.094 -0.153 0.000 1.047 216 V CA 1.875 64.035 62.300 -0.232 0.000 1.035 216 V CB -0.874 30.788 31.823 -0.268 0.000 0.658 216 V HN 0.443 nan 8.190 nan 0.000 0.452 217 D N -0.116 120.223 120.400 -0.102 0.000 2.144 217 D HA -0.165 4.528 4.640 0.089 0.000 0.199 217 D C 2.161 178.429 176.300 -0.053 0.000 0.984 217 D CA 1.259 55.209 54.000 -0.083 0.000 0.834 217 D CB -0.176 40.581 40.800 -0.071 0.000 0.955 217 D HN 0.394 nan 8.370 nan 0.000 0.465 218 K N 0.320 120.698 120.400 -0.037 0.000 2.025 218 K HA -0.109 4.264 4.320 0.089 0.000 0.207 218 K C 2.010 178.606 176.600 -0.006 0.000 1.049 218 K CA 0.665 56.944 56.287 -0.014 0.000 0.933 218 K CB 0.039 32.541 32.500 0.003 0.000 0.714 218 K HN -0.027 nan 8.250 nan 0.000 0.438 219 I N 1.770 122.335 120.570 -0.009 0.000 2.163 219 I HA -0.294 3.929 4.170 0.089 0.000 0.243 219 I C 2.327 178.452 176.117 0.013 0.000 1.085 219 I CA 1.412 62.728 61.300 0.028 0.000 1.347 219 I CB -0.971 37.085 38.000 0.093 0.000 1.044 219 I HN 0.249 nan 8.210 nan 0.000 0.408 220 I N 0.886 121.441 120.570 -0.025 0.000 2.163 220 I HA -0.307 3.917 4.170 0.089 0.000 0.243 220 I C 2.764 178.873 176.117 -0.014 0.000 1.085 220 I CA 1.535 62.819 61.300 -0.026 0.000 1.347 220 I CB -0.480 37.487 38.000 -0.055 0.000 1.044 220 I HN 0.151 nan 8.210 nan 0.000 0.408 221 A N 0.587 123.397 122.820 -0.016 0.000 1.883 221 A HA -0.268 4.105 4.320 0.089 0.000 0.217 221 A C 1.960 179.544 177.584 -0.001 0.000 1.186 221 A CA 2.297 54.329 52.037 -0.009 0.000 0.624 221 A CB -0.720 18.274 19.000 -0.010 0.000 0.822 221 A HN 0.366 nan 8.150 nan 0.000 0.444 222 D N -0.930 119.473 120.400 0.005 0.000 2.123 222 D HA -0.147 4.546 4.640 0.089 0.000 0.196 222 D C 2.087 178.393 176.300 0.009 0.000 0.992 222 D CA 1.519 55.525 54.000 0.010 0.000 0.833 222 D CB -0.291 40.520 40.800 0.019 0.000 0.954 222 D HN 0.358 nan 8.370 nan 0.000 0.455 223 R N 1.209 121.716 120.500 0.011 0.000 2.092 223 R HA -0.007 4.386 4.340 0.089 0.000 0.231 223 R C 1.793 178.096 176.300 0.006 0.000 1.119 223 R CA 1.240 57.346 56.100 0.011 0.000 0.970 223 R CB -0.059 30.251 30.300 0.016 0.000 0.864 223 R HN 0.054 nan 8.270 nan 0.000 0.440 224 K N -0.768 119.634 120.400 0.003 0.000 2.288 224 K HA 0.043 4.416 4.320 0.089 0.000 0.201 224 K C 1.798 178.399 176.600 0.002 0.000 1.048 224 K CA 1.032 57.320 56.287 0.002 0.000 0.956 224 K CB 0.070 32.569 32.500 -0.001 0.000 0.746 224 K HN 0.236 nan 8.250 nan 0.000 0.461 225 A N 1.026 123.848 122.820 0.002 0.000 1.878 225 A HA -0.110 4.264 4.320 0.089 0.000 0.213 225 A C 2.190 179.775 177.584 0.001 0.000 1.192 225 A CA 1.525 53.563 52.037 0.001 0.000 0.619 225 A CB -0.528 18.473 19.000 0.002 0.000 0.837 225 A HN 0.325 nan 8.150 nan 0.000 0.446 226 S N -1.266 114.435 115.700 0.001 0.000 2.338 226 S HA 0.256 4.779 4.470 0.089 0.000 0.218 226 S C 1.747 176.346 174.600 -0.001 0.000 1.032 226 S CA 1.888 60.088 58.200 -0.000 0.000 0.999 226 S CB -0.770 62.430 63.200 -0.001 0.000 0.905 226 S HN 1.987 nan 8.310 nan 0.000 0.439 227 G N -0.006 108.794 108.800 0.001 0.000 2.179 227 G HA2 -0.043 3.970 3.960 0.089 0.000 0.220 227 G HA3 -0.043 3.970 3.960 0.089 0.000 0.220 227 G C 0.119 175.019 174.900 0.001 0.000 0.990 227 G CA 0.771 45.871 45.100 0.001 0.000 0.646 227 G HN 1.224 nan 8.290 nan 0.000 0.517 228 E N 0.995 121.195 120.200 -0.001 0.000 2.442 228 E HA 0.448 4.852 4.350 0.089 0.000 0.262 228 E C 0.362 176.962 176.600 -0.001 0.000 1.004 228 E CA 0.634 57.031 56.400 -0.004 0.000 0.928 228 E CB 0.121 29.817 29.700 -0.008 0.000 0.937 228 E HN 0.571 nan 8.360 nan 0.000 0.446 229 Q N 0.818 120.617 119.800 -0.001 0.000 2.337 229 Q HA 0.653 5.046 4.340 0.089 0.000 0.266 229 Q C -0.814 175.186 176.000 -0.000 0.000 1.023 229 Q CA -0.710 55.096 55.803 0.005 0.000 0.829 229 Q CB 2.038 30.782 28.738 0.010 0.000 1.306 229 Q HN 0.571 nan 8.270 nan 0.000 0.449 230 S N 0.342 116.042 115.700 -0.001 0.000 2.732 230 S HA 0.323 4.847 4.470 0.089 0.000 0.293 230 S C -0.450 174.151 174.600 0.001 0.000 1.159 230 S CA -0.748 57.447 58.200 -0.007 0.000 0.847 230 S CB 1.120 64.307 63.200 -0.022 0.000 1.169 230 S HN 0.480 nan 8.310 nan 0.000 0.501 231 D N 2.537 122.944 120.400 0.012 0.000 2.663 231 D HA 0.091 4.784 4.640 0.089 0.000 0.243 231 D C -0.513 175.792 176.300 0.009 0.000 1.218 231 D CA 0.273 54.294 54.000 0.035 0.000 0.846 231 D CB -0.249 40.572 40.800 0.034 0.000 1.014 231 D HN 0.478 nan 8.370 nan 0.000 0.476 232 D N -0.614 119.707 120.400 -0.133 0.000 2.272 232 D HA 0.022 4.715 4.640 0.089 0.000 0.247 232 D C 1.197 177.209 176.300 -0.480 0.000 0.990 232 D CA -0.849 53.061 54.000 -0.150 0.000 0.931 232 D CB 1.706 42.473 40.800 -0.055 0.000 1.195 232 D HN -0.173 nan 8.370 nan 0.000 0.477 233 L N 1.009 122.062 121.223 -0.283 0.000 2.081 233 L HA -0.140 4.253 4.340 0.089 0.000 0.212 233 L C 2.010 178.799 176.870 -0.134 0.000 1.080 233 L CA 1.359 56.055 54.840 -0.240 0.000 0.754 233 L CB -0.780 41.244 42.059 -0.057 0.000 0.893 233 L HN 0.596 nan 8.230 nan 0.000 0.433 234 L N -1.172 120.009 121.223 -0.070 0.000 2.042 234 L HA -0.210 4.184 4.340 0.089 0.000 0.210 234 L C 2.338 179.198 176.870 -0.017 0.000 1.076 234 L CA 2.472 57.301 54.840 -0.017 0.000 0.749 234 L CB -1.212 40.864 42.059 0.028 0.000 0.893 234 L HN 0.320 nan 8.230 nan 0.000 0.432 235 T N -1.299 113.225 114.554 -0.050 0.000 2.746 235 T HA -0.201 4.202 4.350 0.089 0.000 0.267 235 T C 1.663 176.421 174.700 0.097 0.000 1.039 235 T CA 1.809 63.915 62.100 0.011 0.000 1.142 235 T CB -0.566 68.311 68.868 0.016 0.000 0.866 235 T HN 0.601 nan 8.240 nan 0.000 0.444 236 H N 0.459 119.529 119.070 0.000 0.000 2.352 236 H HA 0.022 4.629 4.556 0.085 0.000 0.299 236 H C 2.400 177.724 175.328 -0.006 0.000 1.097 236 H CA 1.132 57.171 56.048 -0.014 0.000 1.311 236 H CB -0.133 29.614 29.762 -0.025 0.000 1.377 236 H HN 0.265 nan 8.280 nan 0.000 0.504 237 M N 0.287 119.963 119.600 0.125 0.000 2.200 237 M HA -0.109 4.424 4.480 0.089 0.000 0.265 237 M C 2.127 178.454 176.300 0.046 0.000 1.066 237 M CA 1.069 56.412 55.300 0.072 0.000 1.127 237 M CB 0.001 32.633 32.600 0.053 0.000 1.379 237 M HN 0.234 nan 8.290 nan 0.000 0.420 238 L N 0.125 121.372 121.223 0.040 0.000 2.201 238 L HA -0.195 4.198 4.340 0.089 0.000 0.212 238 L C 1.659 178.544 176.870 0.026 0.000 1.105 238 L CA 0.772 55.627 54.840 0.026 0.000 0.775 238 L CB -0.539 41.531 42.059 0.019 0.000 0.913 238 L HN 0.369 nan 8.230 nan 0.000 0.440 239 N N -0.471 118.250 118.700 0.035 0.000 2.322 239 N HA 0.062 4.855 4.740 0.089 0.000 0.181 239 N C 0.818 176.336 175.510 0.014 0.000 1.088 239 N CA 0.364 53.428 53.050 0.024 0.000 0.885 239 N CB 0.301 38.804 38.487 0.026 0.000 1.013 239 N HN 0.140 nan 8.380 nan 0.000 0.472 240 G N 0.906 109.719 108.800 0.021 0.000 2.390 240 G HA2 0.309 4.322 3.960 0.089 0.000 0.270 240 G HA3 0.309 4.322 3.960 0.089 0.000 0.270 240 G C -0.146 174.756 174.900 0.004 0.000 1.211 240 G CA -0.262 44.842 45.100 0.006 0.000 0.842 240 G HN -0.081 nan 8.290 nan 0.000 0.519 241 K N 1.845 122.242 120.400 -0.005 0.000 2.221 241 K HA 0.185 4.559 4.320 0.089 0.000 0.258 241 K C -0.921 175.675 176.600 -0.007 0.000 0.944 241 K CA -0.901 55.385 56.287 -0.003 0.000 0.823 241 K CB 2.460 34.958 32.500 -0.003 0.000 1.113 241 K HN 0.565 nan 8.250 nan 0.000 0.431 242 D N 3.640 124.038 120.400 -0.003 0.000 2.487 242 D HA -0.011 4.682 4.640 0.089 0.000 0.243 242 D C -1.418 174.880 176.300 -0.003 0.000 1.154 242 D CA -1.470 52.527 54.000 -0.005 0.000 0.876 242 D CB 0.962 41.763 40.800 0.003 0.000 1.161 242 D HN 0.146 nan 8.370 nan 0.000 0.478 243 P HA -0.163 nan 4.420 nan 0.000 0.218 243 P C 0.938 178.243 177.300 0.008 0.000 1.148 243 P CA 1.056 64.155 63.100 -0.002 0.000 0.822 243 P CB 0.390 32.087 31.700 -0.004 0.000 0.784 244 E N 0.049 120.257 120.200 0.014 0.000 2.022 244 E HA -0.103 4.300 4.350 0.089 0.000 0.190 244 E C 1.901 178.513 176.600 0.021 0.000 0.973 244 E CA 2.165 58.579 56.400 0.023 0.000 0.816 244 E CB -1.206 28.515 29.700 0.034 0.000 0.781 244 E HN 0.181 nan 8.360 nan 0.000 0.456 245 T N -3.268 111.299 114.554 0.021 0.000 3.067 245 T HA 0.244 4.647 4.350 0.089 0.000 0.257 245 T C 1.567 176.276 174.700 0.015 0.000 1.105 245 T CA 0.712 62.825 62.100 0.021 0.000 1.104 245 T CB -0.099 68.784 68.868 0.025 0.000 0.925 245 T HN 0.493 nan 8.240 nan 0.000 0.498 246 G N 1.288 110.095 108.800 0.011 0.000 2.162 246 G HA2 -0.242 3.771 3.960 0.089 0.000 0.260 246 G HA3 -0.242 3.771 3.960 0.089 0.000 0.260 246 G C -0.270 174.635 174.900 0.009 0.000 0.976 246 G CA 0.304 45.409 45.100 0.008 0.000 0.655 246 G HN 0.697 nan 8.290 nan 0.000 0.533 247 E N 0.946 121.153 120.200 0.011 0.000 2.242 247 E HA 0.547 4.950 4.350 0.089 0.000 0.275 247 E C -2.484 174.123 176.600 0.012 0.000 1.002 247 E CA -2.135 54.273 56.400 0.013 0.000 0.841 247 E CB 1.691 31.402 29.700 0.017 0.000 1.109 247 E HN 0.217 nan 8.360 nan 0.000 0.394 248 P HA 0.134 nan 4.420 nan 0.000 0.278 248 P C -0.562 176.749 177.300 0.019 0.000 1.258 248 P CA -0.551 62.557 63.100 0.014 0.000 0.811 248 P CB 0.597 32.305 31.700 0.013 0.000 1.063 249 L N 1.300 122.536 121.223 0.022 0.000 2.485 249 L HA 0.105 4.498 4.340 0.089 0.000 0.275 249 L C 1.040 177.925 176.870 0.025 0.000 1.207 249 L CA -0.105 54.752 54.840 0.028 0.000 0.855 249 L CB -0.352 41.727 42.059 0.034 0.000 1.114 249 L HN 0.491 nan 8.230 nan 0.000 0.485 250 D N 0.380 120.798 120.400 0.029 0.000 2.377 250 D HA 0.017 4.710 4.640 0.089 0.000 0.245 250 D C 0.371 176.677 176.300 0.010 0.000 1.196 250 D CA -0.530 53.482 54.000 0.020 0.000 0.962 250 D CB 0.658 41.474 40.800 0.025 0.000 1.127 250 D HN 0.362 nan 8.370 nan 0.000 0.471 251 D N -0.574 119.823 120.400 -0.005 0.000 2.178 251 D HA -0.167 4.526 4.640 0.089 0.000 0.201 251 D C 1.501 177.766 176.300 -0.059 0.000 0.980 251 D CA 1.062 55.045 54.000 -0.028 0.000 0.842 251 D CB -0.113 40.669 40.800 -0.031 0.000 0.948 251 D HN 0.745 nan 8.370 nan 0.000 0.472 252 E N 0.467 120.636 120.200 -0.051 0.000 2.047 252 E HA -0.173 4.231 4.350 0.089 0.000 0.191 252 E C 1.931 178.474 176.600 -0.095 0.000 0.987 252 E CA 0.675 57.008 56.400 -0.113 0.000 0.799 252 E CB 0.013 29.691 29.700 -0.036 0.000 0.752 252 E HN 0.124 nan 8.360 nan 0.000 0.449 253 N N 0.641 119.373 118.700 0.054 0.000 2.166 253 N HA -0.152 4.641 4.740 0.089 0.000 0.186 253 N C 2.067 177.626 175.510 0.082 0.000 1.019 253 N CA 0.959 54.096 53.050 0.144 0.000 0.856 253 N CB -0.073 38.492 38.487 0.130 0.000 0.993 253 N HN 0.248 nan 8.380 nan 0.000 0.426 254 I N 1.194 121.774 120.570 0.016 0.000 2.163 254 I HA -0.274 3.949 4.170 0.089 0.000 0.243 254 I C 2.806 178.896 176.117 -0.046 0.000 1.085 254 I CA 0.884 62.182 61.300 -0.003 0.000 1.347 254 I CB -0.380 37.609 38.000 -0.018 0.000 1.044 254 I HN 0.201 nan 8.210 nan 0.000 0.408 255 R N 0.709 121.136 120.500 -0.122 0.000 2.083 255 R HA -0.234 4.159 4.340 0.089 0.000 0.237 255 R C 2.381 178.606 176.300 -0.124 0.000 1.137 255 R CA 1.995 57.977 56.100 -0.196 0.000 0.951 255 R CB -0.517 29.596 30.300 -0.311 0.000 0.851 255 R HN 0.264 nan 8.270 nan 0.000 0.434 256 Y N 1.278 121.582 120.300 0.007 0.000 2.274 256 Y HA -0.143 4.459 4.550 0.087 0.000 0.290 256 Y C 2.682 178.605 175.900 0.037 0.000 1.145 256 Y CA 1.073 59.191 58.100 0.031 0.000 1.203 256 Y CB -0.319 38.162 38.460 0.035 0.000 0.984 256 Y HN 0.138 nan 8.280 nan 0.000 0.533 257 Q N -0.189 119.714 119.800 0.172 0.000 2.119 257 Q HA -0.114 4.279 4.340 0.089 0.000 0.201 257 Q C 2.470 178.522 176.000 0.086 0.000 0.972 257 Q CA 1.237 57.115 55.803 0.126 0.000 0.847 257 Q CB -0.485 28.317 28.738 0.108 0.000 0.903 257 Q HN 0.538 nan 8.270 nan 0.000 0.433 258 I N 0.394 120.975 120.570 0.018 0.000 2.202 258 I HA -0.250 3.974 4.170 0.089 0.000 0.242 258 I C 2.257 178.379 176.117 0.007 0.000 1.091 258 I CA 0.900 62.166 61.300 -0.058 0.000 1.368 258 I CB -0.238 37.592 38.000 -0.282 0.000 1.058 258 I HN 0.096 nan 8.210 nan 0.000 0.410 259 I N 0.243 120.855 120.570 0.070 0.000 2.226 259 I HA -0.294 3.930 4.170 0.089 0.000 0.245 259 I C 2.519 178.754 176.117 0.197 0.000 1.100 259 I CA 1.535 62.954 61.300 0.198 0.000 1.374 259 I CB -0.599 37.556 38.000 0.259 0.000 1.057 259 I HN 0.250 nan 8.210 nan 0.000 0.413 260 T N -0.143 114.510 114.554 0.165 0.000 2.708 260 T HA -0.250 4.154 4.350 0.089 0.000 0.266 260 T C 1.821 176.547 174.700 0.043 0.000 1.037 260 T CA 1.585 63.755 62.100 0.117 0.000 1.146 260 T CB -0.262 68.681 68.868 0.125 0.000 0.865 260 T HN 0.414 nan 8.240 nan 0.000 0.435 261 E N 0.443 120.675 120.200 0.053 0.000 2.085 261 E HA -0.137 4.266 4.350 0.089 0.000 0.194 261 E C 2.150 178.768 176.600 0.031 0.000 0.994 261 E CA 0.982 57.391 56.400 0.014 0.000 0.801 261 E CB -0.193 29.539 29.700 0.053 0.000 0.743 261 E HN 0.434 nan 8.360 nan 0.000 0.453 262 L N 0.366 121.657 121.223 0.115 0.000 2.017 262 L HA -0.192 4.202 4.340 0.089 0.000 0.208 262 L C 2.519 179.537 176.870 0.246 0.000 1.073 262 L CA 0.978 55.928 54.840 0.183 0.000 0.745 262 L CB -0.296 41.910 42.059 0.245 0.000 0.894 262 L HN 0.219 nan 8.230 nan 0.000 0.432 263 I N -0.291 120.399 120.570 0.200 0.000 2.226 263 I HA -0.276 3.948 4.170 0.089 0.000 0.245 263 I C 2.643 178.771 176.117 0.017 0.000 1.100 263 I CA 1.316 62.741 61.300 0.208 0.000 1.374 263 I CB -0.375 37.752 38.000 0.213 0.000 1.057 263 I HN 0.199 nan 8.210 nan 0.000 0.413 264 A N 0.081 122.788 122.820 -0.187 0.000 2.016 264 A HA 0.077 4.450 4.320 0.089 0.000 0.217 264 A C 2.267 179.715 177.584 -0.228 0.000 1.162 264 A CA 1.453 53.212 52.037 -0.464 0.000 0.662 264 A CB -0.756 17.811 19.000 -0.721 0.000 0.812 264 A HN 0.461 nan 8.150 nan 0.000 0.450 265 G N -1.275 107.473 108.800 -0.086 0.000 2.651 265 G HA2 0.016 4.029 3.960 0.089 0.000 0.207 265 G HA3 0.016 4.029 3.960 0.089 0.000 0.207 265 G C 1.470 176.402 174.900 0.052 0.000 1.131 265 G CA 0.802 45.890 45.100 -0.020 0.000 0.816 265 G HN 0.748 nan 8.290 nan 0.000 0.534 266 H N 0.247 119.336 119.070 0.033 0.000 2.395 266 H HA 0.138 4.747 4.556 0.087 0.000 0.299 266 H C 1.832 177.199 175.328 0.066 0.000 1.070 266 H CA 1.511 57.598 56.048 0.066 0.000 1.356 266 H CB -0.077 29.723 29.762 0.062 0.000 1.401 266 H HN 0.441 nan 8.280 nan 0.000 0.524 267 E N 0.742 120.485 120.200 -0.762 0.000 2.140 267 E HA -0.065 4.338 4.350 0.089 0.000 0.191 267 E C 2.286 178.787 176.600 -0.164 0.000 0.973 267 E CA 1.076 57.148 56.400 -0.547 0.000 0.829 267 E CB 0.301 29.617 29.700 -0.640 0.000 0.781 267 E HN 0.656 nan 8.360 nan 0.000 0.466 268 T N -1.174 113.316 114.554 -0.106 0.000 2.684 268 T HA -0.166 4.237 4.350 0.089 0.000 0.267 268 T C 1.988 176.728 174.700 0.068 0.000 1.036 268 T CA 1.867 63.970 62.100 0.004 0.000 1.148 268 T CB -0.840 68.033 68.868 0.008 0.000 0.863 268 T HN 0.002 nan 8.240 nan 0.000 0.436 269 T N 2.479 117.083 114.554 0.083 0.000 2.812 269 T HA -0.076 4.328 4.350 0.089 0.000 0.264 269 T C 2.563 177.342 174.700 0.133 0.000 1.042 269 T CA 1.578 63.767 62.100 0.148 0.000 1.140 269 T CB -0.597 68.388 68.868 0.195 0.000 0.870 269 T HN 0.736 nan 8.240 nan 0.000 0.445 270 S N 1.505 117.262 115.700 0.094 0.000 2.383 270 S HA -0.002 4.521 4.470 0.089 0.000 0.227 270 S C 2.410 177.050 174.600 0.067 0.000 1.026 270 S CA 1.117 59.370 58.200 0.088 0.000 0.981 270 S CB -1.122 62.125 63.200 0.077 0.000 0.818 270 S HN 0.509 nan 8.310 nan 0.000 0.472 271 G N 2.082 110.916 108.800 0.058 0.000 2.418 271 G HA2 -0.115 3.899 3.960 0.089 0.000 0.217 271 G HA3 -0.115 3.899 3.960 0.089 0.000 0.217 271 G C 1.364 176.387 174.900 0.206 0.000 1.158 271 G CA 0.993 46.130 45.100 0.062 0.000 0.771 271 G HN 0.476 nan 8.290 nan 0.000 0.545 272 L N 0.537 121.906 121.223 0.244 0.000 2.012 272 L HA 0.048 4.442 4.340 0.089 0.000 0.210 272 L C 2.686 179.712 176.870 0.260 0.000 1.073 272 L CA 1.519 56.535 54.840 0.292 0.000 0.748 272 L CB -0.684 41.509 42.059 0.224 0.000 0.891 272 L HN 0.215 nan 8.230 nan 0.000 0.431 273 L N -1.039 120.297 121.223 0.189 0.000 2.083 273 L HA -0.205 4.188 4.340 0.089 0.000 0.209 273 L C 2.476 179.443 176.870 0.162 0.000 1.083 273 L CA 1.419 56.359 54.840 0.167 0.000 0.752 273 L CB -0.588 41.554 42.059 0.140 0.000 0.899 273 L HN 0.271 nan 8.230 nan 0.000 0.433 274 S N -0.577 115.189 115.700 0.111 0.000 2.355 274 S HA -0.120 4.403 4.470 0.089 0.000 0.222 274 S C 1.775 176.392 174.600 0.028 0.000 1.031 274 S CA 1.201 59.440 58.200 0.064 0.000 0.993 274 S CB -0.364 62.780 63.200 -0.094 0.000 0.859 274 S HN 0.209 nan 8.310 nan 0.000 0.453 275 F N 2.070 122.064 119.950 0.073 0.000 2.161 275 F HA -0.078 4.501 4.527 0.087 0.000 0.300 275 F C 2.551 178.470 175.800 0.197 0.000 1.089 275 F CA 0.646 58.678 58.000 0.053 0.000 1.282 275 F CB -0.982 38.132 39.000 0.190 0.000 1.010 275 F HN 0.174 nan 8.300 nan 0.000 0.485 276 A N -0.222 122.841 122.820 0.404 0.000 1.877 276 A HA -0.172 4.202 4.320 0.089 0.000 0.216 276 A C 2.135 179.836 177.584 0.195 0.000 1.186 276 A CA 1.617 53.850 52.037 0.327 0.000 0.620 276 A CB -1.138 18.019 19.000 0.261 0.000 0.822 276 A HN 0.332 nan 8.150 nan 0.000 0.443 277 L N -1.479 119.845 121.223 0.167 0.000 2.083 277 L HA -0.134 4.259 4.340 0.089 0.000 0.209 277 L C 2.288 179.238 176.870 0.134 0.000 1.083 277 L CA 2.340 57.244 54.840 0.107 0.000 0.752 277 L CB -0.929 41.177 42.059 0.078 0.000 0.899 277 L HN 0.552 nan 8.230 nan 0.000 0.433 278 Y N -0.594 119.645 120.300 -0.101 0.000 2.097 278 Y HA -0.332 4.271 4.550 0.088 0.000 0.282 278 Y C 2.157 177.830 175.900 -0.377 0.000 1.152 278 Y CA 2.167 59.922 58.100 -0.576 0.000 1.136 278 Y CB -0.675 37.169 38.460 -1.027 0.000 0.975 278 Y HN 0.188 nan 8.280 nan 0.000 0.498 279 F N 0.067 119.831 119.950 -0.308 0.000 2.216 279 F HA -0.207 4.372 4.527 0.088 0.000 0.300 279 F C 2.233 177.678 175.800 -0.592 0.000 1.085 279 F CA 1.358 58.935 58.000 -0.704 0.000 1.326 279 F CB -0.763 37.413 39.000 -1.374 0.000 1.027 279 F HN 0.096 nan 8.300 nan 0.000 0.497 280 L N -0.267 120.863 121.223 -0.155 0.000 2.017 280 L HA -0.179 4.214 4.340 0.089 0.000 0.208 280 L C 2.556 179.406 176.870 -0.034 0.000 1.073 280 L CA 1.422 56.243 54.840 -0.031 0.000 0.745 280 L CB -1.020 41.067 42.059 0.047 0.000 0.894 280 L HN 0.144 nan 8.230 nan 0.000 0.432 281 V N -3.223 116.657 119.914 -0.058 0.000 2.626 281 V HA -0.138 4.035 4.120 0.089 0.000 0.252 281 V C 2.227 178.278 176.094 -0.071 0.000 1.067 281 V CA 1.245 63.541 62.300 -0.008 0.000 1.081 281 V CB -0.646 31.222 31.823 0.075 0.000 0.686 281 V HN 0.311 nan 8.190 nan 0.000 0.468 282 K N 1.148 121.413 120.400 -0.225 0.000 2.432 282 K HA 0.139 4.513 4.320 0.089 0.000 0.196 282 K C 0.373 176.953 176.600 -0.033 0.000 1.038 282 K CA 0.379 56.550 56.287 -0.193 0.000 0.986 282 K CB -0.299 31.955 32.500 -0.411 0.000 0.782 282 K HN 0.593 nan 8.250 nan 0.000 0.485 283 N N 0.917 119.611 118.700 -0.010 0.000 2.791 283 N HA 0.141 4.934 4.740 0.089 0.000 0.265 283 N C -2.416 173.090 175.510 -0.006 0.000 1.580 283 N CA -1.105 51.974 53.050 0.047 0.000 0.809 283 N CB 1.708 40.239 38.487 0.073 0.000 1.178 283 N HN -0.175 nan 8.380 nan 0.000 0.499 284 P HA -0.196 nan 4.420 nan 0.000 0.217 284 P C 1.486 178.859 177.300 0.121 0.000 1.148 284 P CA 1.411 64.579 63.100 0.114 0.000 0.828 284 P CB 0.012 31.796 31.700 0.140 0.000 0.783 285 H N -1.668 117.472 119.070 0.116 0.000 2.428 285 H HA 0.021 4.631 4.556 0.090 0.000 0.296 285 H C 1.583 176.997 175.328 0.144 0.000 1.062 285 H CA 0.981 57.094 56.048 0.108 0.000 1.350 285 H CB -1.249 28.567 29.762 0.090 0.000 1.403 285 H HN -0.018 nan 8.280 nan 0.000 0.533 286 V N 1.697 121.380 119.914 -0.386 0.000 2.379 286 V HA -0.184 3.989 4.120 0.089 0.000 0.245 286 V C 3.026 179.217 176.094 0.162 0.000 1.044 286 V CA 1.287 63.577 62.300 -0.016 0.000 1.036 286 V CB -0.767 31.092 31.823 0.060 0.000 0.664 286 V HN 0.265 nan 8.190 nan 0.000 0.453 287 L N -0.180 121.109 121.223 0.111 0.000 2.042 287 L HA -0.290 4.103 4.340 0.089 0.000 0.210 287 L C 2.682 179.644 176.870 0.155 0.000 1.076 287 L CA 2.173 57.106 54.840 0.154 0.000 0.749 287 L CB -0.274 41.869 42.059 0.140 0.000 0.893 287 L HN 0.415 nan 8.230 nan 0.000 0.432 288 Q N -0.093 119.781 119.800 0.122 0.000 2.050 288 Q HA -0.312 4.082 4.340 0.089 0.000 0.202 288 Q C 2.279 178.320 176.000 0.068 0.000 0.980 288 Q CA 2.096 57.959 55.803 0.100 0.000 0.840 288 Q CB -0.065 28.729 28.738 0.093 0.000 0.898 288 Q HN 0.416 nan 8.270 nan 0.000 0.424 289 K N -0.441 119.981 120.400 0.038 0.000 2.057 289 K HA -0.159 4.215 4.320 0.089 0.000 0.207 289 K C 1.910 178.485 176.600 -0.041 0.000 1.049 289 K CA 1.246 57.469 56.287 -0.105 0.000 0.931 289 K CB -0.195 32.112 32.500 -0.321 0.000 0.714 289 K HN 0.289 nan 8.250 nan 0.000 0.440 290 A N 0.752 123.685 122.820 0.188 0.000 1.898 290 A HA -0.048 4.325 4.320 0.089 0.000 0.216 290 A C 2.280 179.973 177.584 0.181 0.000 1.181 290 A CA 1.676 53.897 52.037 0.307 0.000 0.620 290 A CB -0.716 18.497 19.000 0.354 0.000 0.819 290 A HN 0.446 nan 8.150 nan 0.000 0.442 291 A N -0.097 122.815 122.820 0.153 0.000 1.933 291 A HA -0.160 4.214 4.320 0.089 0.000 0.218 291 A C 1.889 179.518 177.584 0.075 0.000 1.175 291 A CA 1.653 53.766 52.037 0.127 0.000 0.628 291 A CB -0.496 18.585 19.000 0.135 0.000 0.814 291 A HN 0.634 nan 8.150 nan 0.000 0.444 292 E N -0.623 119.607 120.200 0.051 0.000 2.077 292 E HA -0.213 4.190 4.350 0.089 0.000 0.193 292 E C 2.058 178.668 176.600 0.018 0.000 0.989 292 E CA 1.220 57.631 56.400 0.019 0.000 0.800 292 E CB -0.129 29.568 29.700 -0.005 0.000 0.746 292 E HN 0.822 nan 8.360 nan 0.000 0.452 293 E N 0.736 120.954 120.200 0.030 0.000 2.051 293 E HA -0.220 4.183 4.350 0.089 0.000 0.192 293 E C 2.085 178.715 176.600 0.050 0.000 0.991 293 E CA 1.006 57.432 56.400 0.044 0.000 0.799 293 E CB -0.084 29.668 29.700 0.086 0.000 0.748 293 E HN 0.216 nan 8.360 nan 0.000 0.449 294 A N 1.360 124.221 122.820 0.067 0.000 1.892 294 A HA -0.194 4.179 4.320 0.089 0.000 0.218 294 A C 2.436 180.032 177.584 0.019 0.000 1.188 294 A CA 2.225 54.295 52.037 0.055 0.000 0.631 294 A CB -0.972 18.076 19.000 0.080 0.000 0.822 294 A HN 0.444 nan 8.150 nan 0.000 0.447 295 A N -0.845 121.980 122.820 0.009 0.000 1.972 295 A HA -0.134 4.239 4.320 0.089 0.000 0.219 295 A C 2.226 179.803 177.584 -0.012 0.000 1.169 295 A CA 1.760 53.786 52.037 -0.018 0.000 0.635 295 A CB -0.423 18.565 19.000 -0.019 0.000 0.810 295 A HN 0.548 nan 8.150 nan 0.000 0.446 296 R N -0.871 119.629 120.500 0.001 0.000 2.092 296 R HA -0.039 4.354 4.340 0.089 0.000 0.231 296 R C 1.776 178.078 176.300 0.004 0.000 1.119 296 R CA 1.664 57.765 56.100 0.001 0.000 0.970 296 R CB -0.142 30.161 30.300 0.005 0.000 0.864 296 R HN 0.334 nan 8.270 nan 0.000 0.440 297 V N 0.347 120.266 119.914 0.010 0.000 2.575 297 V HA 0.017 4.190 4.120 0.089 0.000 0.242 297 V C 1.058 177.157 176.094 0.009 0.000 1.045 297 V CA 0.735 63.042 62.300 0.011 0.000 1.065 297 V CB 0.047 31.881 31.823 0.018 0.000 0.717 297 V HN 0.196 nan 8.190 nan 0.000 0.467 298 L N 2.295 123.523 121.223 0.008 0.000 2.423 298 L HA 0.152 4.545 4.340 0.089 0.000 0.249 298 L C 1.085 177.954 176.870 -0.003 0.000 1.276 298 L CA -0.097 54.749 54.840 0.011 0.000 1.199 298 L CB 0.515 42.584 42.059 0.016 0.000 1.407 298 L HN 0.295 nan 8.230 nan 0.000 0.410 299 V N -3.923 115.992 119.914 0.003 0.000 3.649 299 V HA 0.193 4.366 4.120 0.089 0.000 0.275 299 V C 0.458 176.554 176.094 0.003 0.000 1.281 299 V CA 0.178 62.475 62.300 -0.004 0.000 1.143 299 V CB -0.340 31.482 31.823 -0.001 0.000 0.892 299 V HN 0.373 nan 8.190 nan 0.000 0.441 300 D N 0.891 121.301 120.400 0.017 0.000 2.299 300 D HA 0.417 5.110 4.640 0.089 0.000 0.243 300 D C -1.959 174.365 176.300 0.041 0.000 0.982 300 D CA -1.822 52.195 54.000 0.027 0.000 0.924 300 D CB 1.971 42.792 40.800 0.035 0.000 1.238 300 D HN -0.034 nan 8.370 nan 0.000 0.484 301 P HA -0.086 nan 4.420 nan 0.000 0.218 301 P C 0.218 177.566 177.300 0.079 0.000 1.148 301 P CA 0.961 64.097 63.100 0.060 0.000 0.822 301 P CB 0.284 32.008 31.700 0.041 0.000 0.784 302 V N -5.529 114.428 119.914 0.072 0.000 2.588 302 V HA 0.624 4.798 4.120 0.089 0.000 0.304 302 V C -2.983 173.177 176.094 0.110 0.000 1.042 302 V CA -3.164 59.187 62.300 0.086 0.000 0.877 302 V CB 1.604 33.469 31.823 0.070 0.000 0.996 302 V HN -0.265 nan 8.190 nan 0.000 0.425 303 P HA 0.338 nan 4.420 nan 0.000 0.271 303 P C -0.099 177.364 177.300 0.271 0.000 1.216 303 P CA 0.198 63.395 63.100 0.162 0.000 0.776 303 P CB 0.799 32.593 31.700 0.157 0.000 0.881 304 S N 1.736 117.520 115.700 0.140 0.000 2.690 304 S HA 0.234 4.757 4.470 0.089 0.000 0.291 304 S C 0.884 175.332 174.600 -0.252 0.000 1.138 304 S CA -0.467 57.741 58.200 0.014 0.000 1.013 304 S CB 0.424 63.632 63.200 0.013 0.000 1.053 304 S HN 0.495 nan 8.310 nan 0.000 0.539 305 Y N 2.441 122.298 120.300 -0.738 0.000 2.114 305 Y HA -0.245 4.337 4.550 0.054 0.000 0.282 305 Y C 2.361 178.190 175.900 -0.119 0.000 1.165 305 Y CA 2.428 60.209 58.100 -0.532 0.000 1.148 305 Y CB -0.387 37.840 38.460 -0.389 0.000 0.972 305 Y HN 0.869 nan 8.280 nan 0.000 0.504 306 K N -0.211 120.172 120.400 -0.028 0.000 2.211 306 K HA -0.200 4.173 4.320 0.089 0.000 0.203 306 K C 1.899 178.439 176.600 -0.101 0.000 1.050 306 K CA 1.796 58.049 56.287 -0.055 0.000 0.945 306 K CB -0.443 32.097 32.500 0.068 0.000 0.732 306 K HN 0.468 nan 8.250 nan 0.000 0.451 307 Q N 1.052 120.810 119.800 -0.070 0.000 2.079 307 Q HA -0.067 4.326 4.340 0.089 0.000 0.200 307 Q C 2.240 178.202 176.000 -0.063 0.000 0.974 307 Q CA 1.456 57.234 55.803 -0.041 0.000 0.840 307 Q CB -0.058 28.679 28.738 -0.002 0.000 0.898 307 Q HN 0.145 nan 8.270 nan 0.000 0.430 308 V N 1.676 121.531 119.914 -0.099 0.000 2.392 308 V HA -0.295 3.878 4.120 0.089 0.000 0.249 308 V C 1.893 177.904 176.094 -0.138 0.000 1.059 308 V CA 1.834 64.057 62.300 -0.129 0.000 1.051 308 V CB -0.488 31.195 31.823 -0.232 0.000 0.658 308 V HN 0.332 nan 8.190 nan 0.000 0.455 309 K N -0.318 119.962 120.400 -0.199 0.000 2.360 309 K HA -0.141 4.232 4.320 0.089 0.000 0.201 309 K C 1.851 178.416 176.600 -0.059 0.000 1.046 309 K CA 0.739 56.940 56.287 -0.143 0.000 0.945 309 K CB -0.111 32.268 32.500 -0.202 0.000 0.750 309 K HN 0.423 nan 8.250 nan 0.000 0.464 310 Q N 0.274 120.047 119.800 -0.046 0.000 2.360 310 Q HA 0.120 4.513 4.340 0.089 0.000 0.202 310 Q C 0.424 176.432 176.000 0.014 0.000 0.915 310 Q CA 0.317 56.115 55.803 -0.008 0.000 0.943 310 Q CB 0.353 29.089 28.738 -0.004 0.000 1.064 310 Q HN 0.317 nan 8.270 nan 0.000 0.511 311 L N 1.464 122.693 121.223 0.009 0.000 2.391 311 L HA 0.127 4.521 4.340 0.089 0.000 0.249 311 L C 1.704 178.608 176.870 0.056 0.000 1.308 311 L CA -0.045 54.819 54.840 0.039 0.000 1.209 311 L CB 0.008 42.085 42.059 0.029 0.000 1.401 311 L HN 0.016 nan 8.230 nan 0.000 0.416 312 K N 0.871 121.316 120.400 0.074 0.000 2.025 312 K HA -0.233 4.140 4.320 0.089 0.000 0.207 312 K C 1.898 178.564 176.600 0.111 0.000 1.049 312 K CA 1.626 57.962 56.287 0.082 0.000 0.933 312 K CB -0.025 32.529 32.500 0.089 0.000 0.714 312 K HN 0.402 nan 8.250 nan 0.000 0.438 313 Y N 1.080 121.398 120.300 0.029 0.000 2.242 313 Y HA -0.181 4.423 4.550 0.089 0.000 0.291 313 Y C 1.887 177.812 175.900 0.041 0.000 1.137 313 Y CA 1.078 59.199 58.100 0.035 0.000 1.181 313 Y CB -0.085 38.398 38.460 0.040 0.000 0.989 313 Y HN -0.156 nan 8.280 nan 0.000 0.527 314 V N -0.208 119.774 119.914 0.112 0.000 2.332 314 V HA -0.320 3.853 4.120 0.089 0.000 0.248 314 V C 2.591 178.672 176.094 -0.022 0.000 1.055 314 V CA 1.986 64.315 62.300 0.048 0.000 1.038 314 V CB -1.558 30.317 31.823 0.087 0.000 0.651 314 V HN 0.616 nan 8.190 nan 0.000 0.450 315 G N -0.787 108.003 108.800 -0.018 0.000 2.442 315 G HA2 -0.281 3.732 3.960 0.089 0.000 0.219 315 G HA3 -0.281 3.732 3.960 0.089 0.000 0.219 315 G C 1.611 176.435 174.900 -0.128 0.000 1.141 315 G CA 1.154 46.231 45.100 -0.038 0.000 0.763 315 G HN 0.458 nan 8.290 nan 0.000 0.554 316 M N -0.088 119.400 119.600 -0.187 0.000 2.175 316 M HA -0.020 4.514 4.480 0.089 0.000 0.264 316 M C 2.661 178.747 176.300 -0.357 0.000 1.063 316 M CA 0.725 55.854 55.300 -0.284 0.000 1.119 316 M CB -0.252 32.185 32.600 -0.272 0.000 1.377 316 M HN 0.092 nan 8.290 nan 0.000 0.415 317 V N 0.869 120.582 119.914 -0.336 0.000 2.287 317 V HA -0.275 3.899 4.120 0.089 0.000 0.248 317 V C 2.277 178.379 176.094 0.012 0.000 1.053 317 V CA 1.780 63.997 62.300 -0.137 0.000 1.027 317 V CB -0.628 31.189 31.823 -0.010 0.000 0.646 317 V HN 0.455 nan 8.190 nan 0.000 0.447 318 L N -0.028 121.190 121.223 -0.008 0.000 2.046 318 L HA -0.166 4.227 4.340 0.089 0.000 0.208 318 L C 2.467 179.326 176.870 -0.018 0.000 1.077 318 L CA 1.480 56.353 54.840 0.056 0.000 0.747 318 L CB -0.743 41.362 42.059 0.077 0.000 0.896 318 L HN 0.366 nan 8.230 nan 0.000 0.432 319 N N -0.062 118.495 118.700 -0.237 0.000 2.166 319 N HA -0.217 4.576 4.740 0.089 0.000 0.186 319 N C 1.856 177.040 175.510 -0.543 0.000 1.019 319 N CA 1.251 53.996 53.050 -0.507 0.000 0.856 319 N CB -0.074 37.640 38.487 -1.288 0.000 0.993 319 N HN 0.310 nan 8.380 nan 0.000 0.426 320 E N 0.851 120.777 120.200 -0.456 0.000 2.152 320 E HA 0.053 4.456 4.350 0.089 0.000 0.192 320 E C 1.711 178.275 176.600 -0.060 0.000 0.983 320 E CA 0.954 57.209 56.400 -0.241 0.000 0.818 320 E CB -0.177 29.214 29.700 -0.514 0.000 0.758 320 E HN 0.293 nan 8.360 nan 0.000 0.467 321 A N 0.394 123.312 122.820 0.163 0.000 1.930 321 A HA -0.087 4.286 4.320 0.089 0.000 0.217 321 A C 2.191 179.882 177.584 0.178 0.000 1.175 321 A CA 1.160 53.370 52.037 0.289 0.000 0.627 321 A CB -0.603 18.664 19.000 0.445 0.000 0.815 321 A HN 0.348 nan 8.150 nan 0.000 0.443 322 L N -1.178 120.124 121.223 0.131 0.000 2.201 322 L HA -0.114 4.279 4.340 0.089 0.000 0.212 322 L C 2.734 179.690 176.870 0.144 0.000 1.105 322 L CA 1.231 56.138 54.840 0.112 0.000 0.775 322 L CB -0.382 41.728 42.059 0.085 0.000 0.913 322 L HN 0.468 nan 8.230 nan 0.000 0.440 323 R N 0.611 121.183 120.500 0.120 0.000 2.062 323 R HA -0.154 4.239 4.340 0.089 0.000 0.231 323 R C 2.318 178.570 176.300 -0.081 0.000 1.136 323 R CA 1.464 57.529 56.100 -0.058 0.000 0.948 323 R CB -0.190 29.925 30.300 -0.308 0.000 0.845 323 R HN 0.265 nan 8.270 nan 0.000 0.430 324 L N -1.250 119.845 121.223 -0.213 0.000 2.056 324 L HA -0.094 4.300 4.340 0.089 0.000 0.207 324 L C 0.525 176.933 176.870 -0.770 0.000 1.078 324 L CA 1.047 55.615 54.840 -0.453 0.000 0.749 324 L CB -0.071 41.778 42.059 -0.351 0.000 0.901 324 L HN 0.279 nan 8.230 nan 0.000 0.433 325 W N 0.132 121.342 121.300 -0.149 0.000 2.104 325 W HA 0.283 4.995 4.660 0.087 0.000 0.291 325 W C -2.249 174.118 176.519 -0.252 0.000 0.936 325 W CA -1.846 55.269 57.345 -0.384 0.000 1.856 325 W CB 0.442 29.206 29.460 -1.160 0.000 2.036 325 W HN -0.193 nan 8.180 nan 0.000 0.393 326 P HA -0.009 nan 4.420 nan 0.000 0.266 326 P C 1.054 178.392 177.300 0.063 0.000 1.215 326 P CA 0.694 63.809 63.100 0.025 0.000 0.763 326 P CB 1.176 32.859 31.700 -0.029 0.000 0.806 327 T N 0.027 114.623 114.554 0.069 0.000 3.085 327 T HA 0.129 4.533 4.350 0.089 0.000 0.263 327 T C 0.971 175.724 174.700 0.089 0.000 1.127 327 T CA 0.297 62.480 62.100 0.137 0.000 1.103 327 T CB -0.031 68.943 68.868 0.177 0.000 0.921 327 T HN 0.437 nan 8.240 nan 0.000 0.510 328 A N 3.049 125.896 122.820 0.046 0.000 2.801 328 A HA 0.586 4.959 4.320 0.089 0.000 0.344 328 A C -1.435 176.195 177.584 0.076 0.000 1.322 328 A CA -1.567 50.514 52.037 0.073 0.000 0.913 328 A CB 0.859 19.907 19.000 0.080 0.000 1.140 328 A HN 0.205 nan 8.150 nan 0.000 0.487 329 P HA 0.136 nan 4.420 nan 0.000 0.241 329 P C 0.317 177.628 177.300 0.019 0.000 1.191 329 P CA 1.071 64.199 63.100 0.047 0.000 0.771 329 P CB 0.379 32.128 31.700 0.082 0.000 0.929 330 A N 0.019 122.867 122.820 0.048 0.000 2.520 330 A HA 0.658 5.031 4.320 0.089 0.000 0.298 330 A C -1.105 176.513 177.584 0.057 0.000 1.051 330 A CA -0.645 51.376 52.037 -0.027 0.000 0.690 330 A CB 0.954 19.931 19.000 -0.039 0.000 1.281 330 A HN 0.067 nan 8.150 nan 0.000 0.402 331 F N 0.078 119.970 119.950 -0.098 0.000 2.603 331 F HA 0.887 5.472 4.527 0.096 0.000 0.317 331 F C -0.070 175.632 175.800 -0.163 0.000 1.066 331 F CA -1.047 56.882 58.000 -0.117 0.000 0.941 331 F CB 1.720 40.668 39.000 -0.086 0.000 1.291 331 F HN 0.466 nan 8.300 nan 0.000 0.472 332 S N 2.045 117.754 115.700 0.016 0.000 2.472 332 S HA 0.857 5.380 4.470 0.089 0.000 0.303 332 S C -1.099 173.506 174.600 0.008 0.000 1.099 332 S CA -0.523 57.618 58.200 -0.097 0.000 1.077 332 S CB 0.785 63.910 63.200 -0.125 0.000 1.031 332 S HN 0.686 nan 8.310 nan 0.000 0.487 333 L N 3.836 125.044 121.223 -0.025 0.000 2.333 333 L HA 0.688 5.082 4.340 0.089 0.000 0.263 333 L C -1.227 175.734 176.870 0.152 0.000 1.014 333 L CA -1.158 53.709 54.840 0.046 0.000 0.820 333 L CB 1.919 43.953 42.059 -0.041 0.000 1.352 333 L HN 0.808 nan 8.230 nan 0.000 0.421 334 Y N -0.092 120.291 120.300 0.138 0.000 2.536 334 Y HA 0.860 5.463 4.550 0.089 0.000 0.347 334 Y C -0.357 175.670 175.900 0.211 0.000 1.000 334 Y CA -1.479 56.709 58.100 0.148 0.000 1.051 334 Y CB 1.413 39.934 38.460 0.102 0.000 1.259 334 Y HN 0.568 nan 8.280 nan 0.000 0.468 335 A N 3.792 126.762 122.820 0.251 0.000 2.451 335 A HA 0.271 4.645 4.320 0.089 0.000 0.266 335 A C 0.661 178.195 177.584 -0.083 0.000 1.119 335 A CA -0.580 51.421 52.037 -0.060 0.000 0.786 335 A CB 0.229 19.230 19.000 0.001 0.000 1.061 335 A HN 0.992 nan 8.150 nan 0.000 0.503 336 K N 0.878 121.090 120.400 -0.313 0.000 2.097 336 K HA -0.046 4.327 4.320 0.089 0.000 0.205 336 K C 0.211 176.742 176.600 -0.114 0.000 1.050 336 K CA 1.138 57.320 56.287 -0.176 0.000 0.938 336 K CB 0.085 32.427 32.500 -0.263 0.000 0.718 336 K HN 0.768 nan 8.250 nan 0.000 0.442 337 E N 0.267 120.363 120.200 -0.174 0.000 2.446 337 E HA 0.161 4.564 4.350 0.089 0.000 0.276 337 E C -1.329 175.201 176.600 -0.117 0.000 0.969 337 E CA -0.745 55.582 56.400 -0.121 0.000 0.800 337 E CB 0.955 30.582 29.700 -0.121 0.000 1.341 337 E HN -0.068 nan 8.360 nan 0.000 0.460 338 D N 0.959 121.316 120.400 -0.072 0.000 2.506 338 D HA 0.242 4.935 4.640 0.089 0.000 0.234 338 D C -0.092 176.167 176.300 -0.067 0.000 1.143 338 D CA 1.110 55.081 54.000 -0.049 0.000 0.871 338 D CB 0.585 41.366 40.800 -0.031 0.000 1.190 338 D HN 0.232 nan 8.370 nan 0.000 0.459 339 T N -0.071 114.460 114.554 -0.039 0.000 2.827 339 T HA 0.357 4.760 4.350 0.089 0.000 0.328 339 T C -1.677 173.045 174.700 0.037 0.000 1.598 339 T CA -0.711 61.371 62.100 -0.031 0.000 1.043 339 T CB 0.866 69.667 68.868 -0.111 0.000 1.447 339 T HN -0.009 nan 8.240 nan 0.000 0.491 340 V N 3.793 123.736 119.914 0.047 0.000 2.370 340 V HA 0.574 4.748 4.120 0.089 0.000 0.283 340 V C -0.093 176.070 176.094 0.115 0.000 1.023 340 V CA -0.800 61.543 62.300 0.072 0.000 0.857 340 V CB 1.170 33.013 31.823 0.032 0.000 0.985 340 V HN 0.768 nan 8.190 nan 0.000 0.443 341 L N 5.041 126.364 121.223 0.167 0.000 2.281 341 L HA 0.684 5.078 4.340 0.089 0.000 0.285 341 L C 1.169 178.144 176.870 0.174 0.000 1.074 341 L CA 1.352 56.306 54.840 0.189 0.000 0.817 341 L CB 0.673 42.848 42.059 0.194 0.000 1.168 341 L HN 0.957 nan 8.230 nan 0.000 0.434 342 G N 3.295 112.165 108.800 0.116 0.000 2.187 342 G HA2 -0.171 3.842 3.960 0.089 0.000 0.261 342 G HA3 -0.171 3.842 3.960 0.089 0.000 0.261 342 G C 1.048 175.959 174.900 0.017 0.000 1.000 342 G CA 0.669 45.820 45.100 0.085 0.000 0.718 342 G HN 1.943 nan 8.290 nan 0.000 0.519 343 G N -0.669 108.134 108.800 0.004 0.000 2.179 343 G HA2 -0.215 3.798 3.960 0.089 0.000 0.260 343 G HA3 -0.215 3.798 3.960 0.089 0.000 0.260 343 G C 0.740 175.575 174.900 -0.109 0.000 0.977 343 G CA 1.439 46.516 45.100 -0.038 0.000 0.641 343 G HN 1.788 nan 8.290 nan 0.000 0.533 344 E N -1.593 118.479 120.200 -0.213 0.000 2.702 344 E HA 0.281 4.684 4.350 0.089 0.000 0.225 344 E C -0.570 175.700 176.600 -0.550 0.000 0.942 344 E CA -0.393 55.754 56.400 -0.423 0.000 1.210 344 E CB 0.519 29.854 29.700 -0.608 0.000 1.143 344 E HN 0.427 nan 8.360 nan 0.000 0.544 345 Y N 1.965 122.277 120.300 0.020 0.000 2.555 345 Y HA 0.430 5.033 4.550 0.089 0.000 0.326 345 Y C -2.602 173.315 175.900 0.029 0.000 0.984 345 Y CA -3.089 55.024 58.100 0.022 0.000 1.298 345 Y CB 1.302 39.772 38.460 0.017 0.000 1.094 345 Y HN -0.085 nan 8.280 nan 0.000 0.500 346 P HA 0.153 nan 4.420 nan 0.000 0.267 346 P C -0.653 176.708 177.300 0.102 0.000 1.205 346 P CA 0.298 63.453 63.100 0.091 0.000 0.765 346 P CB 0.782 32.516 31.700 0.057 0.000 0.828 347 L N 2.657 123.934 121.223 0.090 0.000 2.362 347 L HA 0.453 4.847 4.340 0.089 0.000 0.271 347 L C 0.561 177.461 176.870 0.049 0.000 1.002 347 L CA -0.807 54.084 54.840 0.086 0.000 0.818 347 L CB 1.996 44.136 42.059 0.136 0.000 1.298 347 L HN 0.264 nan 8.230 nan 0.000 0.420 348 E N 1.499 121.724 120.200 0.043 0.000 2.283 348 E HA 0.212 4.615 4.350 0.089 0.000 0.271 348 E C -0.671 175.943 176.600 0.022 0.000 1.031 348 E CA -0.902 55.512 56.400 0.022 0.000 0.868 348 E CB 1.686 31.398 29.700 0.019 0.000 1.094 348 E HN 0.310 nan 8.360 nan 0.000 0.401 349 K N 0.841 121.242 120.400 0.001 0.000 2.504 349 K HA -0.105 4.268 4.320 0.089 0.000 0.278 349 K C 0.705 177.324 176.600 0.032 0.000 1.025 349 K CA 1.290 57.581 56.287 0.005 0.000 1.093 349 K CB -0.192 32.297 32.500 -0.018 0.000 0.873 349 K HN 0.765 nan 8.250 nan 0.000 0.483 350 G N 3.086 111.943 108.800 0.095 0.000 2.217 350 G HA2 -0.220 3.794 3.960 0.089 0.000 0.246 350 G HA3 -0.220 3.794 3.960 0.089 0.000 0.246 350 G C -0.384 174.580 174.900 0.108 0.000 0.990 350 G CA 0.126 45.277 45.100 0.084 0.000 0.627 350 G HN 0.743 nan 8.290 nan 0.000 0.522 351 D N 1.263 121.729 120.400 0.109 0.000 2.488 351 D HA 0.384 5.077 4.640 0.089 0.000 0.238 351 D C 0.590 176.964 176.300 0.123 0.000 1.138 351 D CA 0.403 54.460 54.000 0.094 0.000 0.873 351 D CB 0.860 41.712 40.800 0.086 0.000 1.183 351 D HN 0.572 nan 8.370 nan 0.000 0.458 352 E N 2.435 122.670 120.200 0.059 0.000 2.227 352 E HA 0.363 4.766 4.350 0.089 0.000 0.282 352 E C -0.875 175.673 176.600 -0.087 0.000 1.015 352 E CA -0.575 55.836 56.400 0.018 0.000 0.823 352 E CB 0.636 30.323 29.700 -0.022 0.000 1.081 352 E HN 0.347 nan 8.360 nan 0.000 0.396 353 L N 4.143 125.282 121.223 -0.139 0.000 2.342 353 L HA 0.528 4.921 4.340 0.089 0.000 0.271 353 L C -0.419 176.212 176.870 -0.398 0.000 1.008 353 L CA -1.147 53.522 54.840 -0.286 0.000 0.818 353 L CB 1.734 43.600 42.059 -0.321 0.000 1.296 353 L HN 0.608 nan 8.230 nan 0.000 0.427 354 M N 2.560 121.811 119.600 -0.582 0.000 2.253 354 M HA 0.432 4.965 4.480 0.089 0.000 0.314 354 M C -1.247 174.694 176.300 -0.598 0.000 1.019 354 M CA -0.379 54.514 55.300 -0.679 0.000 0.932 354 M CB 1.787 33.702 32.600 -1.142 0.000 1.606 354 M HN 0.186 nan 8.290 nan 0.000 0.430 355 V N 6.580 126.094 119.914 -0.667 0.000 2.385 355 V HA 0.289 4.462 4.120 0.089 0.000 0.269 355 V C -0.068 175.751 176.094 -0.459 0.000 1.043 355 V CA -0.449 61.451 62.300 -0.667 0.000 0.906 355 V CB 0.835 31.944 31.823 -1.190 0.000 0.995 355 V HN 0.731 nan 8.190 nan 0.000 0.467 356 L N 6.473 127.549 121.223 -0.245 0.000 2.328 356 L HA 0.333 4.726 4.340 0.089 0.000 0.280 356 L C 1.271 178.039 176.870 -0.170 0.000 1.111 356 L CA -0.107 54.660 54.840 -0.121 0.000 0.909 356 L CB 0.731 42.794 42.059 0.006 0.000 1.277 356 L HN 0.683 nan 8.230 nan 0.000 0.433 357 I N 3.700 124.142 120.570 -0.213 0.000 2.208 357 I HA -0.198 4.025 4.170 0.089 0.000 0.245 357 I C -0.515 175.344 176.117 -0.430 0.000 1.097 357 I CA 1.146 62.244 61.300 -0.337 0.000 1.363 357 I CB -1.107 36.714 38.000 -0.299 0.000 1.051 357 I HN 0.506 nan 8.210 nan 0.000 0.413 358 P HA -0.167 nan 4.420 nan 0.000 0.218 358 P C 1.546 178.729 177.300 -0.196 0.000 1.148 358 P CA 1.248 64.193 63.100 -0.258 0.000 0.822 358 P CB -0.040 31.533 31.700 -0.212 0.000 0.784 359 Q N -0.955 118.770 119.800 -0.125 0.000 2.083 359 Q HA -0.081 4.312 4.340 0.089 0.000 0.198 359 Q C 2.160 178.155 176.000 -0.008 0.000 0.969 359 Q CA 0.873 56.643 55.803 -0.054 0.000 0.838 359 Q CB -1.400 27.332 28.738 -0.010 0.000 0.900 359 Q HN 0.225 nan 8.270 nan 0.000 0.436 360 L N 0.843 122.047 121.223 -0.032 0.000 2.021 360 L HA -0.221 4.172 4.340 0.089 0.000 0.215 360 L C 1.815 178.849 176.870 0.273 0.000 1.074 360 L CA 1.987 56.875 54.840 0.079 0.000 0.760 360 L CB -0.688 41.380 42.059 0.015 0.000 0.889 360 L HN 0.325 nan 8.230 nan 0.000 0.433 361 H N -1.428 117.680 119.070 0.064 0.000 2.556 361 H HA 0.094 4.703 4.556 0.087 0.000 0.268 361 H C 0.970 176.123 175.328 -0.292 0.000 0.996 361 H CA 0.071 56.078 56.048 -0.067 0.000 1.157 361 H CB 0.190 29.852 29.762 -0.166 0.000 1.355 361 H HN 0.338 nan 8.280 nan 0.000 0.597 362 R N 0.531 121.039 120.500 0.014 0.000 2.577 362 R HA 0.022 4.416 4.340 0.089 0.000 0.344 362 R C -0.430 175.938 176.300 0.113 0.000 1.037 362 R CA -0.209 55.878 56.100 -0.021 0.000 1.102 362 R CB 0.676 30.932 30.300 -0.074 0.000 1.313 362 R HN 0.097 nan 8.270 nan 0.000 0.561 363 D N 1.645 122.198 120.400 0.255 0.000 2.342 363 D HA 0.006 4.699 4.640 0.089 0.000 0.260 363 D C 0.530 176.979 176.300 0.248 0.000 1.278 363 D CA 0.371 54.509 54.000 0.230 0.000 0.910 363 D CB 0.893 41.828 40.800 0.224 0.000 1.079 363 D HN 0.009 nan 8.370 nan 0.000 0.496 364 K N 1.222 121.710 120.400 0.147 0.000 2.209 364 K HA -0.125 4.249 4.320 0.089 0.000 0.204 364 K C 1.865 178.514 176.600 0.082 0.000 1.048 364 K CA 1.406 57.764 56.287 0.119 0.000 0.940 364 K CB 0.036 32.580 32.500 0.073 0.000 0.729 364 K HN 0.514 nan 8.250 nan 0.000 0.451 365 T N -0.960 113.629 114.554 0.058 0.000 3.072 365 T HA -0.016 4.387 4.350 0.089 0.000 0.266 365 T C 1.597 176.276 174.700 -0.035 0.000 1.127 365 T CA 0.585 62.694 62.100 0.015 0.000 1.107 365 T CB 0.020 68.897 68.868 0.014 0.000 0.910 365 T HN -0.047 nan 8.240 nan 0.000 0.513 366 I N -1.466 119.072 120.570 -0.054 0.000 3.194 366 I HA 0.295 4.518 4.170 0.089 0.000 0.271 366 I C 1.527 177.423 176.117 -0.370 0.000 1.150 366 I CA 0.278 61.415 61.300 -0.272 0.000 1.440 366 I CB -0.782 36.959 38.000 -0.432 0.000 1.276 366 I HN 0.326 nan 8.210 nan 0.000 0.457 367 W N 1.556 122.828 121.300 -0.047 0.000 2.996 367 W HA 0.459 5.170 4.660 0.085 0.000 0.270 367 W C 1.252 177.726 176.519 -0.075 0.000 1.280 367 W CA 0.928 58.222 57.345 -0.084 0.000 1.549 367 W CB 0.206 29.614 29.460 -0.087 0.000 1.079 367 W HN 0.235 nan 8.180 nan 0.000 0.629 368 G N 0.733 109.613 108.800 0.133 0.000 2.566 368 G HA2 -0.234 3.779 3.960 0.089 0.000 0.599 368 G HA3 -0.234 3.779 3.960 0.089 0.000 0.599 368 G C -0.073 174.872 174.900 0.076 0.000 1.292 368 G CA -0.225 44.919 45.100 0.073 0.000 0.922 368 G HN -0.033 nan 8.290 nan 0.000 0.514 369 D N 0.329 120.757 120.400 0.047 0.000 2.312 369 D HA 0.021 4.715 4.640 0.089 0.000 0.211 369 D C 1.636 177.957 176.300 0.036 0.000 0.964 369 D CA 1.491 55.515 54.000 0.039 0.000 0.877 369 D CB -0.028 40.789 40.800 0.028 0.000 0.924 369 D HN 0.601 nan 8.370 nan 0.000 0.515 370 D N 0.447 120.868 120.400 0.035 0.000 2.434 370 D HA -0.064 4.629 4.640 0.089 0.000 0.232 370 D C 1.756 178.059 176.300 0.005 0.000 1.166 370 D CA -0.099 53.915 54.000 0.023 0.000 0.830 370 D CB -0.440 40.373 40.800 0.021 0.000 0.960 370 D HN 0.110 nan 8.370 nan 0.000 0.497 371 V N -2.411 117.505 119.914 0.003 0.000 2.828 371 V HA -0.174 3.999 4.120 0.089 0.000 0.260 371 V C 1.847 177.885 176.094 -0.093 0.000 1.101 371 V CA 1.417 63.682 62.300 -0.057 0.000 1.123 371 V CB -0.678 31.120 31.823 -0.041 0.000 0.704 371 V HN 0.005 nan 8.190 nan 0.000 0.493 372 E N 0.222 120.403 120.200 -0.032 0.000 2.442 372 E HA 0.129 4.532 4.350 0.089 0.000 0.195 372 E C 0.702 177.327 176.600 0.042 0.000 1.030 372 E CA 0.130 56.527 56.400 -0.004 0.000 0.869 372 E CB -0.052 29.667 29.700 0.032 0.000 0.857 372 E HN 0.761 nan 8.360 nan 0.000 0.505 373 E N -0.604 119.612 120.200 0.027 0.000 2.313 373 E HA 0.190 4.593 4.350 0.089 0.000 0.272 373 E C -1.099 175.521 176.600 0.034 0.000 1.038 373 E CA -0.481 55.962 56.400 0.071 0.000 0.863 373 E CB 0.422 30.159 29.700 0.062 0.000 1.060 373 E HN 0.028 nan 8.360 nan 0.000 0.402 374 F N 3.683 123.593 119.950 -0.067 0.000 2.405 374 F HA 0.279 4.858 4.527 0.087 0.000 0.358 374 F C -0.041 175.715 175.800 -0.073 0.000 1.151 374 F CA -0.090 57.800 58.000 -0.183 0.000 1.161 374 F CB 0.177 39.045 39.000 -0.220 0.000 1.245 374 F HN 0.151 nan 8.300 nan 0.000 0.545 375 R N 7.359 127.563 120.500 -0.494 0.000 2.607 375 R HA 0.201 4.595 4.340 0.089 0.000 0.278 375 R C -2.216 173.854 176.300 -0.382 0.000 1.637 375 R CA -1.496 54.417 56.100 -0.311 0.000 1.325 375 R CB 1.258 31.483 30.300 -0.125 0.000 1.211 375 R HN 0.350 nan 8.270 nan 0.000 0.565 376 P HA -0.145 nan 4.420 nan 0.000 0.219 376 P C 0.409 177.648 177.300 -0.102 0.000 1.146 376 P CA 1.104 63.984 63.100 -0.366 0.000 0.808 376 P CB 0.448 31.820 31.700 -0.546 0.000 0.779 377 E N -0.733 119.450 120.200 -0.029 0.000 2.396 377 E HA -0.142 4.262 4.350 0.089 0.000 0.200 377 E C 1.835 178.424 176.600 -0.019 0.000 1.023 377 E CA 0.594 57.020 56.400 0.042 0.000 0.857 377 E CB -0.637 29.110 29.700 0.078 0.000 0.775 377 E HN 0.277 nan 8.360 nan 0.000 0.525 378 R N -0.573 119.871 120.500 -0.093 0.000 2.127 378 R HA -0.112 4.281 4.340 0.089 0.000 0.238 378 R C 0.802 176.902 176.300 -0.335 0.000 1.134 378 R CA 1.028 56.994 56.100 -0.225 0.000 0.975 378 R CB -0.221 29.860 30.300 -0.365 0.000 0.865 378 R HN 0.220 nan 8.270 nan 0.000 0.447 379 F N 0.159 120.043 119.950 -0.111 0.000 2.645 379 F HA 0.140 4.722 4.527 0.092 0.000 0.300 379 F C 1.747 177.508 175.800 -0.066 0.000 1.115 379 F CA -0.153 57.778 58.000 -0.115 0.000 1.355 379 F CB 0.223 39.114 39.000 -0.182 0.000 1.026 379 F HN -0.030 nan 8.300 nan 0.000 0.536 380 E N 0.548 120.789 120.200 0.068 0.000 2.077 380 E HA -0.198 4.206 4.350 0.089 0.000 0.193 380 E C 0.612 177.242 176.600 0.050 0.000 0.989 380 E CA 0.832 57.274 56.400 0.070 0.000 0.800 380 E CB 0.108 29.842 29.700 0.057 0.000 0.746 380 E HN 0.093 nan 8.360 nan 0.000 0.452 381 N N -0.456 118.253 118.700 0.015 0.000 2.569 381 N HA 0.145 4.938 4.740 0.089 0.000 0.254 381 N C -2.342 173.163 175.510 -0.009 0.000 1.004 381 N CA -2.000 51.053 53.050 0.006 0.000 0.904 381 N CB 1.432 39.913 38.487 -0.010 0.000 1.165 381 N HN -0.217 nan 8.380 nan 0.000 0.513 382 P HA -0.134 nan 4.420 nan 0.000 0.216 382 P C 1.135 178.434 177.300 -0.002 0.000 1.150 382 P CA 1.134 64.258 63.100 0.039 0.000 0.837 382 P CB 0.171 31.916 31.700 0.075 0.000 0.786 383 S N -0.758 114.938 115.700 -0.007 0.000 2.500 383 S HA -0.082 4.441 4.470 0.089 0.000 0.239 383 S C 1.919 176.488 174.600 -0.052 0.000 0.989 383 S CA 1.006 59.194 58.200 -0.020 0.000 0.951 383 S CB -1.123 62.070 63.200 -0.013 0.000 0.759 383 S HN 0.141 nan 8.310 nan 0.000 0.523 384 A N 1.507 124.280 122.820 -0.077 0.000 2.016 384 A HA 0.313 4.686 4.320 0.089 0.000 0.217 384 A C 0.990 178.464 177.584 -0.183 0.000 1.162 384 A CA 0.211 52.175 52.037 -0.121 0.000 0.662 384 A CB -0.368 18.553 19.000 -0.130 0.000 0.812 384 A HN 0.546 nan 8.150 nan 0.000 0.450 385 I N 1.717 122.172 120.570 -0.192 0.000 2.505 385 I HA 0.183 4.407 4.170 0.089 0.000 0.287 385 I C -2.415 173.596 176.117 -0.176 0.000 1.104 385 I CA -2.398 58.742 61.300 -0.266 0.000 1.387 385 I CB -0.464 37.420 38.000 -0.192 0.000 1.404 385 I HN 0.023 nan 8.210 nan 0.000 0.528 386 P HA 0.057 nan 4.420 nan 0.000 0.269 386 P C -0.026 177.230 177.300 -0.073 0.000 1.209 386 P CA -0.360 62.662 63.100 -0.131 0.000 0.776 386 P CB 0.492 32.101 31.700 -0.152 0.000 0.876 387 Q N 2.032 121.796 119.800 -0.060 0.000 2.283 387 Q HA -0.130 4.263 4.340 0.089 0.000 0.301 387 Q C 0.104 176.085 176.000 -0.032 0.000 1.063 387 Q CA 0.471 56.199 55.803 -0.125 0.000 0.952 387 Q CB -0.098 28.553 28.738 -0.145 0.000 1.166 387 Q HN 0.546 nan 8.270 nan 0.000 0.381 388 H N 0.351 119.486 119.070 0.108 0.000 3.080 388 H HA -0.250 4.360 4.556 0.089 0.000 0.254 388 H C 0.471 175.900 175.328 0.169 0.000 1.179 388 H CA 0.869 56.998 56.048 0.134 0.000 1.144 388 H CB -1.713 28.107 29.762 0.096 0.000 1.261 388 H HN 0.665 nan 8.280 nan 0.000 0.333 389 A N -0.017 122.948 122.820 0.241 0.000 2.021 389 A HA 0.180 4.553 4.320 0.089 0.000 0.216 389 A C 0.675 178.630 177.584 0.618 0.000 1.163 389 A CA 0.677 52.877 52.037 0.272 0.000 0.676 389 A CB 0.295 19.257 19.000 -0.063 0.000 0.818 389 A HN 0.167 nan 8.150 nan 0.000 0.453 390 F N 0.586 120.776 119.950 0.399 0.000 2.500 390 F HA 0.516 5.093 4.527 0.084 0.000 0.349 390 F C -0.220 175.859 175.800 0.465 0.000 1.127 390 F CA -1.030 57.260 58.000 0.484 0.000 0.998 390 F CB 1.308 40.573 39.000 0.442 0.000 1.237 390 F HN -0.084 nan 8.300 nan 0.000 0.439 391 K N 7.274 127.845 120.400 0.285 0.000 3.278 391 K HA 0.201 4.574 4.320 0.089 0.000 0.200 391 K C -2.208 174.376 176.600 -0.027 0.000 1.107 391 K CA -1.148 55.209 56.287 0.116 0.000 0.923 391 K CB 0.840 33.501 32.500 0.269 0.000 0.787 391 K HN 0.328 nan 8.250 nan 0.000 0.481 392 P HA -0.095 nan 4.420 nan 0.000 0.226 392 P C 0.315 177.333 177.300 -0.470 0.000 1.153 392 P CA 0.870 63.746 63.100 -0.373 0.000 0.777 392 P CB 0.067 31.395 31.700 -0.621 0.000 0.794 393 F N -0.148 119.751 119.950 -0.085 0.000 2.684 393 F HA 0.443 5.045 4.527 0.124 0.000 0.298 393 F C 1.744 177.464 175.800 -0.133 0.000 1.120 393 F CA 0.436 58.400 58.000 -0.061 0.000 1.332 393 F CB -0.125 38.860 39.000 -0.025 0.000 0.986 393 F HN 0.043 nan 8.300 nan 0.000 0.524 394 G N 1.445 110.162 108.800 -0.138 0.000 2.584 394 G HA2 -0.274 3.740 3.960 0.089 0.000 0.229 394 G HA3 -0.274 3.740 3.960 0.089 0.000 0.229 394 G C -0.962 173.724 174.900 -0.356 0.000 1.320 394 G CA -0.394 44.359 45.100 -0.578 0.000 0.891 394 G HN 0.462 nan 8.290 nan 0.000 0.573 395 N N -0.149 118.308 118.700 -0.406 0.000 2.260 395 N HA 0.672 5.465 4.740 0.089 0.000 0.293 395 N C 0.701 176.181 175.510 -0.051 0.000 1.058 395 N CA 1.650 54.623 53.050 -0.130 0.000 0.824 395 N CB 1.513 39.959 38.487 -0.069 0.000 1.551 395 N HN 2.400 nan 8.380 nan 0.000 0.475 396 G N 2.194 111.018 108.800 0.040 0.000 2.582 396 G HA2 -0.396 3.617 3.960 0.089 0.000 0.288 396 G HA3 -0.396 3.617 3.960 0.089 0.000 0.288 396 G C 0.699 175.629 174.900 0.049 0.000 1.247 396 G CA 0.816 45.948 45.100 0.053 0.000 0.972 396 G HN 0.840 nan 8.290 nan 0.000 0.557 397 Q N -0.252 119.569 119.800 0.034 0.000 2.364 397 Q HA 0.030 4.424 4.340 0.089 0.000 0.207 397 Q C 1.762 177.805 176.000 0.071 0.000 0.970 397 Q CA 1.397 57.240 55.803 0.066 0.000 0.888 397 Q CB 0.047 28.814 28.738 0.049 0.000 0.951 397 Q HN 0.439 nan 8.270 nan 0.000 0.469 398 R N 0.781 121.258 120.500 -0.039 0.000 2.515 398 R HA 0.415 4.808 4.340 0.089 0.000 0.294 398 R C 0.035 176.321 176.300 -0.024 0.000 1.021 398 R CA 0.293 56.363 56.100 -0.051 0.000 1.081 398 R CB 0.051 30.231 30.300 -0.201 0.000 1.263 398 R HN 0.307 nan 8.270 nan 0.000 0.557 399 A N 0.417 123.245 122.820 0.014 0.000 2.327 399 A HA 0.068 4.441 4.320 0.089 0.000 0.255 399 A C 0.317 177.945 177.584 0.072 0.000 1.099 399 A CA -0.402 51.641 52.037 0.009 0.000 0.801 399 A CB 0.347 19.372 19.000 0.041 0.000 1.062 399 A HN 0.481 nan 8.150 nan 0.000 0.496 400 C N 2.070 121.427 119.300 0.095 0.000 2.601 400 C HA 0.065 4.579 4.460 0.089 0.000 0.405 400 C C 1.694 176.692 174.990 0.014 0.000 1.441 400 C CA 0.249 59.329 59.018 0.103 0.000 1.555 400 C CB -2.116 25.785 27.740 0.267 0.000 2.450 400 C HN 0.745 nan 8.230 nan 0.000 0.614 401 I N 4.616 125.149 120.570 -0.062 0.000 2.830 401 I HA 0.068 4.291 4.170 0.089 0.000 0.263 401 I C 1.989 177.910 176.117 -0.328 0.000 1.230 401 I CA 1.456 62.644 61.300 -0.187 0.000 1.480 401 I CB -0.065 37.749 38.000 -0.309 0.000 1.095 401 I HN 0.928 nan 8.210 nan 0.000 0.455 402 G N -0.082 108.557 108.800 -0.268 0.000 3.233 402 G HA2 -0.097 3.916 3.960 0.089 0.000 0.227 402 G HA3 -0.097 3.916 3.960 0.089 0.000 0.227 402 G C 1.223 176.162 174.900 0.064 0.000 1.175 402 G CA -0.107 44.923 45.100 -0.115 0.000 0.781 402 G HN 0.439 nan 8.290 nan 0.000 0.542 403 Q N 0.120 119.858 119.800 -0.104 0.000 2.061 403 Q HA -0.193 4.200 4.340 0.089 0.000 0.204 403 Q C 2.338 178.228 176.000 -0.184 0.000 0.984 403 Q CA 1.645 57.167 55.803 -0.469 0.000 0.846 403 Q CB -0.114 28.120 28.738 -0.841 0.000 0.902 403 Q HN 0.581 nan 8.270 nan 0.000 0.421 404 Q N -0.732 119.078 119.800 0.016 0.000 2.167 404 Q HA -0.146 4.247 4.340 0.089 0.000 0.202 404 Q C 1.837 177.997 176.000 0.266 0.000 0.970 404 Q CA 1.208 57.089 55.803 0.130 0.000 0.855 404 Q CB -0.118 28.714 28.738 0.157 0.000 0.911 404 Q HN 0.377 nan 8.270 nan 0.000 0.438 405 F N 1.178 121.252 119.950 0.207 0.000 2.102 405 F HA -0.181 4.384 4.527 0.063 0.000 0.298 405 F C 2.173 178.100 175.800 0.213 0.000 1.105 405 F CA 1.355 59.502 58.000 0.246 0.000 1.239 405 F CB -0.443 38.728 39.000 0.286 0.000 0.991 405 F HN 0.005 nan 8.300 nan 0.000 0.474 406 A N 0.570 123.692 122.820 0.504 0.000 1.883 406 A HA -0.167 4.206 4.320 0.089 0.000 0.217 406 A C 2.305 180.060 177.584 0.285 0.000 1.186 406 A CA 1.997 54.277 52.037 0.405 0.000 0.624 406 A CB -1.243 18.007 19.000 0.417 0.000 0.822 406 A HN 0.488 nan 8.150 nan 0.000 0.444 407 L N -1.958 119.403 121.223 0.230 0.000 2.109 407 L HA -0.144 4.250 4.340 0.089 0.000 0.207 407 L C 2.605 179.563 176.870 0.147 0.000 1.086 407 L CA 1.597 56.546 54.840 0.183 0.000 0.760 407 L CB -0.630 41.510 42.059 0.136 0.000 0.910 407 L HN 0.615 nan 8.230 nan 0.000 0.437 408 H N 0.245 119.359 119.070 0.073 0.000 2.326 408 H HA -0.222 4.403 4.556 0.115 0.000 0.301 408 H C 2.189 177.529 175.328 0.020 0.000 1.081 408 H CA 2.033 58.106 56.048 0.042 0.000 1.334 408 H CB 0.230 30.021 29.762 0.049 0.000 1.385 408 H HN 0.268 nan 8.280 nan 0.000 0.504 409 E N 0.398 120.631 120.200 0.055 0.000 2.049 409 E HA -0.199 4.205 4.350 0.089 0.000 0.198 409 E C 2.240 178.857 176.600 0.027 0.000 1.007 409 E CA 1.784 58.187 56.400 0.006 0.000 0.809 409 E CB -0.633 29.101 29.700 0.057 0.000 0.749 409 E HN 0.526 nan 8.360 nan 0.000 0.450 410 A N -0.477 122.394 122.820 0.085 0.000 1.930 410 A HA -0.122 4.251 4.320 0.089 0.000 0.217 410 A C 2.447 180.065 177.584 0.056 0.000 1.175 410 A CA 1.951 54.046 52.037 0.096 0.000 0.627 410 A CB -0.926 18.162 19.000 0.146 0.000 0.815 410 A HN 0.402 nan 8.150 nan 0.000 0.443 411 T N 0.150 114.713 114.554 0.015 0.000 2.777 411 T HA -0.101 4.302 4.350 0.089 0.000 0.266 411 T C 1.852 176.526 174.700 -0.044 0.000 1.040 411 T CA 1.390 63.482 62.100 -0.013 0.000 1.141 411 T CB -0.373 68.468 68.868 -0.044 0.000 0.868 411 T HN 0.352 nan 8.240 nan 0.000 0.444 412 L N 1.487 122.635 121.223 -0.124 0.000 1.989 412 L HA -0.058 4.335 4.340 0.089 0.000 0.211 412 L C 2.384 179.246 176.870 -0.012 0.000 1.071 412 L CA 1.727 56.507 54.840 -0.099 0.000 0.749 412 L CB -0.819 41.138 42.059 -0.170 0.000 0.890 412 L HN 0.071 nan 8.230 nan 0.000 0.431 413 V N -0.677 119.237 119.914 0.000 0.000 2.379 413 V HA -0.211 3.963 4.120 0.089 0.000 0.245 413 V C 2.472 178.613 176.094 0.078 0.000 1.044 413 V CA 1.523 63.841 62.300 0.029 0.000 1.036 413 V CB -0.613 31.226 31.823 0.026 0.000 0.664 413 V HN 0.492 nan 8.190 nan 0.000 0.453 414 L N 1.392 122.667 121.223 0.087 0.000 2.083 414 L HA -0.009 4.385 4.340 0.089 0.000 0.209 414 L C 2.340 179.297 176.870 0.146 0.000 1.083 414 L CA 2.329 57.241 54.840 0.121 0.000 0.752 414 L CB -1.376 40.750 42.059 0.112 0.000 0.899 414 L HN 0.282 nan 8.230 nan 0.000 0.433 415 G N -0.752 108.114 108.800 0.111 0.000 2.446 415 G HA2 -0.315 3.698 3.960 0.089 0.000 0.217 415 G HA3 -0.315 3.698 3.960 0.089 0.000 0.217 415 G C 1.565 176.555 174.900 0.150 0.000 1.168 415 G CA 1.145 46.314 45.100 0.114 0.000 0.771 415 G HN 0.408 nan 8.290 nan 0.000 0.551 416 M N -0.294 119.401 119.600 0.158 0.000 2.159 416 M HA 0.049 4.582 4.480 0.089 0.000 0.263 416 M C 2.748 179.269 176.300 0.368 0.000 1.063 416 M CA 1.253 56.697 55.300 0.241 0.000 1.110 416 M CB -0.310 32.398 32.600 0.179 0.000 1.374 416 M HN 0.213 nan 8.290 nan 0.000 0.411 417 M N 0.051 119.871 119.600 0.366 0.000 2.080 417 M HA -0.223 4.311 4.480 0.089 0.000 0.260 417 M C 2.035 178.751 176.300 0.694 0.000 1.068 417 M CA 1.667 57.339 55.300 0.619 0.000 1.109 417 M CB -0.468 32.447 32.600 0.525 0.000 1.342 417 M HN 0.268 nan 8.290 nan 0.000 0.405 418 L N -0.373 121.123 121.223 0.456 0.000 2.217 418 L HA -0.170 4.223 4.340 0.089 0.000 0.211 418 L C 2.526 179.533 176.870 0.229 0.000 1.107 418 L CA 0.995 56.067 54.840 0.387 0.000 0.783 418 L CB -0.639 41.580 42.059 0.267 0.000 0.919 418 L HN 0.332 nan 8.230 nan 0.000 0.442 419 K N -0.608 119.875 120.400 0.139 0.000 2.057 419 K HA -0.160 4.214 4.320 0.089 0.000 0.206 419 K C 1.941 178.410 176.600 -0.218 0.000 1.050 419 K CA 1.182 57.425 56.287 -0.073 0.000 0.935 419 K CB 0.054 32.446 32.500 -0.181 0.000 0.715 419 K HN 0.389 nan 8.250 nan 0.000 0.439 420 H N -1.617 117.432 119.070 -0.036 0.000 2.592 420 H HA 0.147 4.755 4.556 0.088 0.000 0.265 420 H C -0.358 174.521 175.328 -0.748 0.000 0.955 420 H CA 0.423 56.231 56.048 -0.401 0.000 1.175 420 H CB 0.439 29.884 29.762 -0.529 0.000 1.433 420 H HN 0.013 nan 8.280 nan 0.000 0.537 421 F N 0.372 120.340 119.950 0.030 0.000 2.601 421 F HA 0.259 4.839 4.527 0.087 0.000 0.309 421 F C -0.123 175.457 175.800 -0.366 0.000 1.089 421 F CA -1.170 56.677 58.000 -0.255 0.000 0.940 421 F CB 1.780 40.435 39.000 -0.575 0.000 1.273 421 F HN -0.227 nan 8.300 nan 0.000 0.450 422 D N 1.463 121.764 120.400 -0.165 0.000 2.210 422 D HA 0.391 5.084 4.640 0.089 0.000 0.249 422 D C -1.055 175.027 176.300 -0.362 0.000 1.062 422 D CA 0.113 54.032 54.000 -0.136 0.000 0.891 422 D CB 1.659 42.439 40.800 -0.032 0.000 1.186 422 D HN 0.171 nan 8.370 nan 0.000 0.432 423 F N 0.645 120.642 119.950 0.078 0.000 2.508 423 F HA 0.257 4.838 4.527 0.089 0.000 0.325 423 F C 0.708 176.518 175.800 0.017 0.000 1.090 423 F CA -0.815 57.194 58.000 0.016 0.000 0.945 423 F CB 1.963 40.972 39.000 0.015 0.000 1.156 423 F HN 0.116 nan 8.300 nan 0.000 0.463 424 E N 1.762 122.057 120.200 0.158 0.000 2.199 424 E HA 0.132 4.536 4.350 0.089 0.000 0.265 424 E C -1.490 175.216 176.600 0.177 0.000 0.882 424 E CA -0.720 55.757 56.400 0.129 0.000 0.759 424 E CB 1.424 31.163 29.700 0.066 0.000 1.148 424 E HN 0.562 nan 8.360 nan 0.000 0.412 425 D N 3.746 124.248 120.400 0.170 0.000 2.608 425 D HA -0.037 4.656 4.640 0.089 0.000 0.224 425 D C 1.073 177.461 176.300 0.147 0.000 1.123 425 D CA -0.015 54.091 54.000 0.177 0.000 1.030 425 D CB -0.015 40.869 40.800 0.141 0.000 1.093 425 D HN 0.549 nan 8.370 nan 0.000 0.497 426 H N 0.637 119.720 119.070 0.021 0.000 2.491 426 H HA -0.075 4.534 4.556 0.088 0.000 0.290 426 H C 1.208 176.539 175.328 0.005 0.000 1.050 426 H CA 1.474 57.523 56.048 0.002 0.000 1.309 426 H CB -0.749 28.996 29.762 -0.028 0.000 1.392 426 H HN 0.326 nan 8.280 nan 0.000 0.554 427 T N -2.410 111.892 114.554 -0.420 0.000 3.069 427 T HA 0.028 4.431 4.350 0.089 0.000 0.252 427 T C 0.672 175.326 174.700 -0.077 0.000 1.053 427 T CA -0.027 61.906 62.100 -0.278 0.000 0.964 427 T CB -0.476 68.177 68.868 -0.358 0.000 1.005 427 T HN 0.396 nan 8.240 nan 0.000 0.532 428 N N 1.253 119.947 118.700 -0.011 0.000 2.696 428 N HA -0.214 4.579 4.740 0.089 0.000 0.256 428 N C -0.620 174.928 175.510 0.062 0.000 1.031 428 N CA 0.196 53.266 53.050 0.033 0.000 0.730 428 N CB -1.586 36.906 38.487 0.007 0.000 0.894 428 N HN 0.783 nan 8.380 nan 0.000 0.544 429 Y N 1.129 121.434 120.300 0.007 0.000 2.810 429 Y HA 0.026 4.629 4.550 0.089 0.000 0.332 429 Y C 0.661 176.591 175.900 0.050 0.000 1.243 429 Y CA 0.400 58.526 58.100 0.043 0.000 1.537 429 Y CB 0.426 38.991 38.460 0.175 0.000 1.265 429 Y HN 0.279 nan 8.280 nan 0.000 0.572 430 E N 6.442 126.230 120.200 -0.687 0.000 2.146 430 E HA 0.269 4.672 4.350 0.089 0.000 0.282 430 E C -1.272 174.701 176.600 -1.046 0.000 0.989 430 E CA -1.039 54.993 56.400 -0.612 0.000 0.799 430 E CB 0.604 30.107 29.700 -0.329 0.000 1.088 430 E HN 0.740 nan 8.360 nan 0.000 0.397 431 L N 4.867 125.674 121.223 -0.693 0.000 2.628 431 L HA 0.074 4.468 4.340 0.089 0.000 0.274 431 L C -0.849 175.751 176.870 -0.449 0.000 1.209 431 L CA 1.125 55.578 54.840 -0.644 0.000 0.930 431 L CB 0.355 42.103 42.059 -0.519 0.000 1.183 431 L HN 0.549 nan 8.230 nan 0.000 0.492 432 D N 5.347 125.545 120.400 -0.337 0.000 2.620 432 D HA 0.332 5.026 4.640 0.089 0.000 0.252 432 D C -0.871 175.319 176.300 -0.184 0.000 1.207 432 D CA -0.223 53.654 54.000 -0.206 0.000 0.884 432 D CB 0.792 41.516 40.800 -0.127 0.000 1.262 432 D HN 0.434 nan 8.370 nan 0.000 0.552 433 I N 3.596 124.033 120.570 -0.221 0.000 2.307 433 I HA 0.220 4.443 4.170 0.089 0.000 0.289 433 I C 0.614 176.653 176.117 -0.131 0.000 1.021 433 I CA -0.735 60.429 61.300 -0.227 0.000 1.224 433 I CB 1.081 38.857 38.000 -0.372 0.000 1.376 433 I HN 0.147 nan 8.210 nan 0.000 0.470 434 K N 7.068 127.407 120.400 -0.103 0.000 2.218 434 K HA 0.318 4.691 4.320 0.089 0.000 0.276 434 K C -0.574 176.008 176.600 -0.030 0.000 1.022 434 K CA -0.353 55.900 56.287 -0.057 0.000 0.946 434 K CB 0.861 33.331 32.500 -0.050 0.000 1.000 434 K HN 0.532 nan 8.250 nan 0.000 0.468 435 E N 2.912 123.106 120.200 -0.010 0.000 2.176 435 E HA 0.143 4.547 4.350 0.089 0.000 0.267 435 E C -0.271 176.342 176.600 0.023 0.000 0.893 435 E CA -0.601 55.807 56.400 0.014 0.000 0.761 435 E CB 1.987 31.699 29.700 0.019 0.000 1.133 435 E HN 0.847 nan 8.360 nan 0.000 0.409 436 T N -0.525 114.050 114.554 0.035 0.000 2.121 436 T HA 0.116 4.519 4.350 0.089 0.000 0.197 436 T C 1.113 175.852 174.700 0.066 0.000 0.822 436 T CA -0.549 61.579 62.100 0.048 0.000 1.195 436 T CB -0.253 68.645 68.868 0.050 0.000 3.009 436 T HN 0.287 nan 8.240 nan 0.000 0.449 437 L N 2.248 123.522 121.223 0.085 0.000 2.291 437 L HA 0.265 4.658 4.340 0.089 0.000 0.214 437 L C 0.860 177.784 176.870 0.090 0.000 1.120 437 L CA 1.575 56.478 54.840 0.105 0.000 0.799 437 L CB -0.813 41.331 42.059 0.142 0.000 0.925 437 L HN 0.998 nan 8.230 nan 0.000 0.446 438 T N -3.293 111.302 114.554 0.068 0.000 2.773 438 T HA 0.560 4.963 4.350 0.089 0.000 0.278 438 T C -0.434 174.313 174.700 0.078 0.000 1.011 438 T CA -0.893 61.248 62.100 0.068 0.000 1.014 438 T CB 1.129 70.016 68.868 0.032 0.000 1.293 438 T HN 0.006 nan 8.240 nan 0.000 0.554 439 L N 1.007 122.304 121.223 0.124 0.000 2.334 439 L HA 0.767 5.160 4.340 0.089 0.000 0.276 439 L C -0.329 176.654 176.870 0.188 0.000 1.014 439 L CA -0.998 53.943 54.840 0.168 0.000 0.815 439 L CB 1.809 44.018 42.059 0.251 0.000 1.268 439 L HN 0.946 nan 8.230 nan 0.000 0.428 440 K N 1.682 122.087 120.400 0.009 0.000 2.556 440 K HA 0.580 4.953 4.320 0.089 0.000 0.274 440 K C -3.039 173.261 176.600 -0.498 0.000 0.966 440 K CA -1.898 54.195 56.287 -0.324 0.000 0.865 440 K CB 2.070 34.451 32.500 -0.198 0.000 1.444 440 K HN 0.051 nan 8.250 nan 0.000 0.433 441 P HA 0.104 nan 4.420 nan 0.000 0.277 441 P C -1.157 176.003 177.300 -0.232 0.000 1.354 441 P CA -0.109 62.651 63.100 -0.567 0.000 0.891 441 P CB 0.808 32.041 31.700 -0.777 0.000 1.058 442 E N 3.332 123.465 120.200 -0.111 0.000 2.366 442 E HA 0.321 4.724 4.350 0.089 0.000 0.266 442 E C 1.339 177.983 176.600 0.074 0.000 1.015 442 E CA 0.826 57.210 56.400 -0.027 0.000 0.906 442 E CB -0.514 29.172 29.700 -0.023 0.000 0.979 442 E HN 0.644 nan 8.360 nan 0.000 0.443 443 G N 4.098 112.914 108.800 0.028 0.000 2.148 443 G HA2 -0.311 3.703 3.960 0.089 0.000 0.254 443 G HA3 -0.311 3.703 3.960 0.089 0.000 0.254 443 G C -0.079 174.776 174.900 -0.075 0.000 0.981 443 G CA 0.049 45.180 45.100 0.052 0.000 0.670 443 G HN 0.530 nan 8.290 nan 0.000 0.528 444 F N 2.168 121.788 119.950 -0.549 0.000 2.533 444 F HA 0.490 5.069 4.527 0.087 0.000 0.378 444 F C 0.619 176.147 175.800 -0.453 0.000 1.070 444 F CA -0.783 56.622 58.000 -0.992 0.000 1.172 444 F CB 0.643 39.123 39.000 -0.866 0.000 1.085 444 F HN 0.572 nan 8.300 nan 0.000 0.552 445 V N 6.055 125.655 119.914 -0.523 0.000 2.823 445 V HA 0.910 5.083 4.120 0.089 0.000 0.312 445 V C -0.787 175.106 176.094 -0.335 0.000 1.072 445 V CA -0.605 61.477 62.300 -0.364 0.000 0.937 445 V CB 1.023 32.791 31.823 -0.091 0.000 1.013 445 V HN 0.863 nan 8.190 nan 0.000 0.430 446 V N 0.376 120.146 119.914 -0.240 0.000 3.181 446 V HA 0.738 4.912 4.120 0.089 0.000 0.308 446 V C -0.849 175.123 176.094 -0.204 0.000 1.214 446 V CA -1.055 61.197 62.300 -0.081 0.000 1.053 446 V CB 2.210 33.903 31.823 -0.217 0.000 1.069 446 V HN 1.001 nan 8.190 nan 0.000 0.441 447 K N 1.150 121.406 120.400 -0.239 0.000 2.221 447 K HA 0.854 5.228 4.320 0.089 0.000 0.258 447 K C -0.690 175.757 176.600 -0.256 0.000 0.944 447 K CA -0.357 55.724 56.287 -0.345 0.000 0.823 447 K CB 2.158 34.413 32.500 -0.408 0.000 1.113 447 K HN 1.151 nan 8.250 nan 0.000 0.431 448 A N 3.455 126.056 122.820 -0.366 0.000 2.291 448 A HA 0.320 4.693 4.320 0.089 0.000 0.311 448 A C -0.738 176.735 177.584 -0.186 0.000 1.224 448 A CA -0.816 50.946 52.037 -0.459 0.000 0.821 448 A CB 0.548 19.043 19.000 -0.842 0.000 1.172 448 A HN 0.500 nan 8.150 nan 0.000 0.494 449 K N 2.009 122.340 120.400 -0.114 0.000 2.262 449 K HA 0.241 4.615 4.320 0.089 0.000 0.282 449 K C 0.280 176.922 176.600 0.071 0.000 1.066 449 K CA -0.053 56.227 56.287 -0.011 0.000 0.901 449 K CB 1.565 34.039 32.500 -0.042 0.000 1.089 449 K HN 0.687 nan 8.250 nan 0.000 0.476 450 S N 2.355 118.124 115.700 0.115 0.000 2.560 450 S HA 0.005 4.529 4.470 0.089 0.000 0.284 450 S C 0.859 175.388 174.600 -0.119 0.000 1.327 450 S CA 0.115 58.276 58.200 -0.065 0.000 1.055 450 S CB 0.385 63.553 63.200 -0.053 0.000 0.868 450 S HN 0.465 nan 8.310 nan 0.000 0.506 451 K N 2.514 122.792 120.400 -0.204 0.000 2.444 451 K HA 0.136 4.509 4.320 0.089 0.000 0.193 451 K C -0.009 176.525 176.600 -0.109 0.000 1.024 451 K CA -0.022 56.185 56.287 -0.133 0.000 1.077 451 K CB -0.044 32.371 32.500 -0.142 0.000 0.833 451 K HN 0.651 nan 8.250 nan 0.000 0.517 452 K N 1.087 121.417 120.400 -0.116 0.000 3.244 452 K HA -0.182 4.191 4.320 0.089 0.000 0.270 452 K C -0.750 175.820 176.600 -0.051 0.000 1.016 452 K CA 0.626 56.871 56.287 -0.071 0.000 0.754 452 K CB -1.696 30.775 32.500 -0.048 0.000 1.326 452 K HN 0.289 nan 8.250 nan 0.000 0.465 453 I N 1.407 121.955 120.570 -0.036 0.000 2.321 453 I HA 0.194 4.418 4.170 0.089 0.000 0.291 453 I C -1.843 174.325 176.117 0.085 0.000 0.998 453 I CA -2.470 58.820 61.300 -0.016 0.000 1.227 453 I CB 1.108 39.019 38.000 -0.149 0.000 1.368 453 I HN -0.106 nan 8.210 nan 0.000 0.466 454 P HA 0.006 nan 4.420 nan 0.000 0.264 454 P C -0.859 176.499 177.300 0.096 0.000 1.183 454 P CA -0.133 62.993 63.100 0.043 0.000 0.763 454 P CB 0.476 32.188 31.700 0.019 0.000 0.807 455 L N 3.394 124.635 121.223 0.031 0.000 2.313 455 L HA 0.639 5.032 4.340 0.089 0.000 0.283 455 L C 0.502 177.370 176.870 -0.003 0.000 1.013 455 L CA -0.160 54.681 54.840 0.001 0.000 0.816 455 L CB 1.097 43.071 42.059 -0.142 0.000 1.236 455 L HN 0.465 nan 8.230 nan 0.000 0.419 456 G N 2.797 111.607 108.800 0.017 0.000 2.634 456 G HA2 0.452 4.465 3.960 0.089 0.000 0.255 456 G HA3 0.452 4.465 3.960 0.089 0.000 0.255 456 G C -0.005 174.897 174.900 0.002 0.000 1.205 456 G CA -0.183 44.925 45.100 0.013 0.000 0.884 456 G HN 0.941 nan 8.290 nan 0.000 0.549 457 G N -1.993 106.810 108.800 0.004 0.000 2.476 457 G HA2 0.670 4.683 3.960 0.089 0.000 0.269 457 G HA3 0.670 4.683 3.960 0.089 0.000 0.269 457 G C -0.220 174.683 174.900 0.006 0.000 1.195 457 G CA 0.396 45.497 45.100 0.001 0.000 0.843 457 G HN 1.354 nan 8.290 nan 0.000 0.545 458 I N -0.446 120.126 120.570 0.003 0.000 3.108 458 I HA 0.997 5.220 4.170 0.089 0.000 0.312 458 I C -0.119 176.001 176.117 0.005 0.000 1.095 458 I CA -1.199 60.105 61.300 0.007 0.000 1.000 458 I CB -0.125 37.876 38.000 0.003 0.000 1.229 458 I HN 1.125 nan 8.210 nan 0.000 0.454 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.101 63.100 0.002 0.000 0.800 459 P CB 0.000 31.703 31.700 0.006 0.000 0.726