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 2wtk_1_D DATA FIRST_RESID 10 DATA SEQUENCE KSPADIVKNL KESMAVLEKQ DISDKKAEKA TEEVSKNLVA MKEILYGTNX DATA SEQUENCE KEPQTEAVAQ LAQELYNSGL LSTLVADLQL IDFEGKKDVA QIFNNILRRQ DATA SEQUENCE IGTRTPTVEY ICTQQNILFM LLKGYESPEI ALNCGIMLRE CIRHEPLAKI DATA SEQUENCE ILWSEQFYDF FRYVEMSTFD IASDAFATFK DLLTRHKLLS AEFLEQHYDR DATA SEQUENCE FFSEYEKLLH SENYVTKRQS LKLLGELLLD RHNFTIMTKY ISKPENLKLM DATA SEQUENCE MNLLRDKSRN IQFEAFHVFK VFVANPNKTQ PILDILLKNQ AKLIEFLSKF DATA SEQUENCE QNDRXEDEQF NDEKTYLVKQ IRDLKRP 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.592 176.600 -0.013 0.000 0.988 10 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 10 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 11 S N 1.262 116.953 115.700 -0.016 0.000 2.652 11 S HA 0.439 4.910 4.470 0.002 0.000 0.270 11 S C -1.758 172.827 174.600 -0.026 0.000 1.243 11 S CA -1.089 57.098 58.200 -0.021 0.000 0.999 11 S CB 1.152 64.340 63.200 -0.021 0.000 0.973 11 S HN 0.473 nan 8.310 nan 0.000 0.544 12 P HA -0.127 nan 4.420 nan 0.000 0.215 12 P C 1.670 178.942 177.300 -0.047 0.000 1.163 12 P CA 2.326 65.398 63.100 -0.046 0.000 0.894 12 P CB -0.344 31.320 31.700 -0.060 0.000 0.791 13 A N -0.320 122.474 122.820 -0.044 0.000 1.948 13 A HA -0.254 4.067 4.320 0.002 0.000 0.220 13 A C 1.966 179.533 177.584 -0.029 0.000 1.177 13 A CA 2.240 54.254 52.037 -0.039 0.000 0.636 13 A CB -1.395 17.585 19.000 -0.033 0.000 0.815 13 A HN 0.136 nan 8.150 nan 0.000 0.449 14 D N 0.111 120.497 120.400 -0.024 0.000 2.097 14 D HA -0.110 4.531 4.640 0.002 0.000 0.197 14 D C 1.939 178.228 176.300 -0.017 0.000 0.984 14 D CA 1.311 55.300 54.000 -0.018 0.000 0.826 14 D CB -0.426 40.366 40.800 -0.015 0.000 0.973 14 D HN 0.539 nan 8.370 nan 0.000 0.460 15 I N 0.695 121.253 120.570 -0.020 0.000 2.127 15 I HA -0.243 3.928 4.170 0.002 0.000 0.241 15 I C 2.538 178.642 176.117 -0.021 0.000 1.075 15 I CA 0.732 62.021 61.300 -0.019 0.000 1.334 15 I CB -0.399 37.589 38.000 -0.021 0.000 1.040 15 I HN -0.117 nan 8.210 nan 0.000 0.405 16 V N 1.239 121.135 119.914 -0.031 0.000 2.332 16 V HA -0.337 3.784 4.120 0.002 0.000 0.248 16 V C 2.603 178.684 176.094 -0.022 0.000 1.055 16 V CA 2.215 64.495 62.300 -0.034 0.000 1.038 16 V CB -0.727 31.064 31.823 -0.054 0.000 0.651 16 V HN 0.454 nan 8.190 nan 0.000 0.450 17 K N 0.432 120.820 120.400 -0.019 0.000 2.002 17 K HA -0.234 4.087 4.320 0.002 0.000 0.209 17 K C 1.897 178.493 176.600 -0.007 0.000 1.048 17 K CA 2.307 58.587 56.287 -0.011 0.000 0.930 17 K CB -0.351 32.143 32.500 -0.011 0.000 0.714 17 K HN 0.623 nan 8.250 nan 0.000 0.438 18 N N 0.742 119.438 118.700 -0.007 0.000 2.104 18 N HA -0.199 4.543 4.740 0.002 0.000 0.190 18 N C 1.789 177.298 175.510 -0.002 0.000 1.024 18 N CA 1.120 54.168 53.050 -0.004 0.000 0.853 18 N CB -0.150 38.334 38.487 -0.004 0.000 1.008 18 N HN 0.078 nan 8.380 nan 0.000 0.424 19 L N 1.914 123.134 121.223 -0.004 0.000 2.017 19 L HA -0.132 4.209 4.340 0.002 0.000 0.208 19 L C 2.147 179.019 176.870 0.002 0.000 1.073 19 L CA 1.748 56.587 54.840 -0.001 0.000 0.745 19 L CB -0.545 41.511 42.059 -0.004 0.000 0.894 19 L HN 0.056 nan 8.230 nan 0.000 0.432 20 K N -0.566 119.835 120.400 0.001 0.000 2.026 20 K HA -0.225 4.096 4.320 0.002 0.000 0.208 20 K C 1.997 178.602 176.600 0.008 0.000 1.048 20 K CA 1.930 58.221 56.287 0.006 0.000 0.929 20 K CB -0.105 32.398 32.500 0.005 0.000 0.713 20 K HN 0.456 nan 8.250 nan 0.000 0.439 21 E N -0.075 120.128 120.200 0.005 0.000 2.031 21 E HA -0.134 4.217 4.350 0.002 0.000 0.193 21 E C 2.070 178.674 176.600 0.006 0.000 0.994 21 E CA 1.658 58.061 56.400 0.006 0.000 0.800 21 E CB 0.040 29.743 29.700 0.003 0.000 0.752 21 E HN 0.238 nan 8.360 nan 0.000 0.447 22 S N 0.354 116.057 115.700 0.005 0.000 2.382 22 S HA -0.126 4.345 4.470 0.002 0.000 0.228 22 S C 1.887 176.491 174.600 0.007 0.000 1.027 22 S CA 0.822 59.025 58.200 0.005 0.000 0.991 22 S CB -0.047 63.156 63.200 0.004 0.000 0.823 22 S HN 0.206 nan 8.310 nan 0.000 0.469 23 M N 1.525 121.130 119.600 0.008 0.000 2.086 23 M HA -0.040 4.441 4.480 0.002 0.000 0.261 23 M C 2.599 178.906 176.300 0.011 0.000 1.067 23 M CA 1.533 56.839 55.300 0.010 0.000 1.116 23 M CB -1.721 30.886 32.600 0.012 0.000 1.348 23 M HN 0.380 nan 8.290 nan 0.000 0.407 24 A N 0.152 122.979 122.820 0.012 0.000 1.903 24 A HA -0.168 4.153 4.320 0.002 0.000 0.219 24 A C 2.422 180.012 177.584 0.010 0.000 1.191 24 A CA 2.369 54.414 52.037 0.012 0.000 0.638 24 A CB -1.230 17.777 19.000 0.012 0.000 0.823 24 A HN 0.313 nan 8.150 nan 0.000 0.451 25 V N -0.038 119.882 119.914 0.009 0.000 2.252 25 V HA -0.313 3.808 4.120 0.002 0.000 0.249 25 V C 2.580 178.678 176.094 0.008 0.000 1.056 25 V CA 2.247 64.552 62.300 0.008 0.000 1.022 25 V CB -0.779 31.049 31.823 0.007 0.000 0.641 25 V HN 0.598 nan 8.190 nan 0.000 0.445 26 L N -0.454 120.773 121.223 0.008 0.000 2.141 26 L HA -0.131 4.210 4.340 0.002 0.000 0.209 26 L C 2.692 179.567 176.870 0.008 0.000 1.094 26 L CA 1.332 56.177 54.840 0.008 0.000 0.763 26 L CB -0.555 41.508 42.059 0.007 0.000 0.908 26 L HN 0.360 nan 8.230 nan 0.000 0.437 27 E N 1.252 121.457 120.200 0.009 0.000 2.072 27 E HA -0.165 4.186 4.350 0.002 0.000 0.190 27 E C 0.881 177.487 176.600 0.010 0.000 0.982 27 E CA 0.350 56.756 56.400 0.010 0.000 0.803 27 E CB 0.084 29.791 29.700 0.012 0.000 0.755 27 E HN 0.103 nan 8.360 nan 0.000 0.453 28 K N 1.714 122.120 120.400 0.010 0.000 2.510 28 K HA -0.199 4.122 4.320 0.002 0.000 0.272 28 K C 0.972 177.577 176.600 0.008 0.000 1.025 28 K CA 0.459 56.751 56.287 0.009 0.000 1.134 28 K CB 0.299 32.804 32.500 0.008 0.000 0.827 28 K HN -0.015 nan 8.250 nan 0.000 0.485 29 Q N 2.390 122.195 119.800 0.008 0.000 2.105 29 Q HA -0.257 4.084 4.340 0.002 0.000 0.217 29 Q C -0.052 175.952 176.000 0.007 0.000 1.029 29 Q CA 2.568 58.376 55.803 0.008 0.000 0.899 29 Q CB -0.291 28.451 28.738 0.008 0.000 1.000 29 Q HN 0.833 nan 8.270 nan 0.000 0.414 30 D N -2.046 118.358 120.400 0.007 0.000 2.521 30 D HA 0.375 5.016 4.640 0.002 0.000 0.195 30 D C -1.382 174.921 176.300 0.006 0.000 1.286 30 D CA -0.255 53.749 54.000 0.006 0.000 0.854 30 D CB 0.556 41.360 40.800 0.006 0.000 1.723 30 D HN 0.143 nan 8.370 nan 0.000 0.550 31 I N 0.004 120.577 120.570 0.006 0.000 3.457 31 I HA 0.574 4.745 4.170 0.002 0.000 0.307 31 I C 0.278 176.398 176.117 0.005 0.000 1.138 31 I CA -1.309 59.994 61.300 0.005 0.000 0.974 31 I CB 1.541 39.544 38.000 0.006 0.000 1.324 31 I HN 0.158 nan 8.210 nan 0.000 0.485 32 S N 1.379 117.082 115.700 0.005 0.000 2.563 32 S HA -0.022 4.450 4.470 0.002 0.000 0.284 32 S C 0.437 175.040 174.600 0.004 0.000 1.331 32 S CA -0.210 57.993 58.200 0.004 0.000 1.047 32 S CB 0.366 63.568 63.200 0.004 0.000 0.859 32 S HN 0.604 nan 8.310 nan 0.000 0.514 33 D N 2.257 122.660 120.400 0.004 0.000 2.178 33 D HA -0.110 4.531 4.640 0.002 0.000 0.202 33 D C 1.949 178.251 176.300 0.004 0.000 0.974 33 D CA 1.081 55.084 54.000 0.004 0.000 0.841 33 D CB -0.067 40.736 40.800 0.004 0.000 0.953 33 D HN 0.718 nan 8.370 nan 0.000 0.478 34 K N 0.991 121.393 120.400 0.004 0.000 2.063 34 K HA -0.129 4.192 4.320 0.002 0.000 0.208 34 K C 1.787 178.390 176.600 0.004 0.000 1.048 34 K CA 1.093 57.382 56.287 0.004 0.000 0.928 34 K CB -0.134 32.368 32.500 0.003 0.000 0.713 34 K HN 0.002 nan 8.250 nan 0.000 0.442 35 K N 0.383 120.786 120.400 0.004 0.000 2.228 35 K HA 0.087 4.408 4.320 0.002 0.000 0.202 35 K C 2.302 178.905 176.600 0.005 0.000 1.051 35 K CA 0.784 57.074 56.287 0.005 0.000 0.960 35 K CB 0.010 32.513 32.500 0.005 0.000 0.743 35 K HN 0.284 nan 8.250 nan 0.000 0.458 36 A N 1.588 124.411 122.820 0.006 0.000 1.969 36 A HA -0.186 4.135 4.320 0.002 0.000 0.218 36 A C 2.017 179.605 177.584 0.007 0.000 1.169 36 A CA 1.357 53.397 52.037 0.006 0.000 0.635 36 A CB -0.252 18.752 19.000 0.007 0.000 0.810 36 A HN 0.332 nan 8.150 nan 0.000 0.445 37 E N -0.127 120.076 120.200 0.006 0.000 2.072 37 E HA -0.188 4.163 4.350 0.002 0.000 0.190 37 E C 2.077 178.681 176.600 0.006 0.000 0.982 37 E CA 1.297 57.701 56.400 0.006 0.000 0.803 37 E CB -0.111 29.592 29.700 0.005 0.000 0.755 37 E HN 0.624 nan 8.360 nan 0.000 0.453 38 K N 0.196 120.599 120.400 0.005 0.000 2.057 38 K HA -0.125 4.196 4.320 0.002 0.000 0.207 38 K C 1.998 178.602 176.600 0.005 0.000 1.049 38 K CA 1.236 57.526 56.287 0.005 0.000 0.931 38 K CB -0.158 32.344 32.500 0.004 0.000 0.714 38 K HN 0.126 nan 8.250 nan 0.000 0.440 39 A N 0.649 123.473 122.820 0.006 0.000 1.898 39 A HA -0.097 4.224 4.320 0.002 0.000 0.216 39 A C 2.175 179.763 177.584 0.007 0.000 1.181 39 A CA 1.989 54.030 52.037 0.006 0.000 0.620 39 A CB -0.970 18.033 19.000 0.006 0.000 0.819 39 A HN 0.448 nan 8.150 nan 0.000 0.442 40 T N -0.387 114.171 114.554 0.008 0.000 2.684 40 T HA -0.184 4.167 4.350 0.002 0.000 0.267 40 T C 1.886 176.592 174.700 0.010 0.000 1.036 40 T CA 1.576 63.681 62.100 0.010 0.000 1.148 40 T CB -0.260 68.615 68.868 0.012 0.000 0.863 40 T HN 0.685 nan 8.240 nan 0.000 0.436 41 E N 0.941 121.146 120.200 0.009 0.000 2.058 41 E HA -0.201 4.150 4.350 0.002 0.000 0.194 41 E C 2.118 178.721 176.600 0.006 0.000 0.997 41 E CA 1.232 57.636 56.400 0.008 0.000 0.801 41 E CB -0.070 29.634 29.700 0.007 0.000 0.746 41 E HN 0.555 nan 8.360 nan 0.000 0.450 42 E N -0.235 119.968 120.200 0.005 0.000 2.204 42 E HA -0.142 4.209 4.350 0.002 0.000 0.195 42 E C 2.068 178.670 176.600 0.003 0.000 0.990 42 E CA 0.811 57.213 56.400 0.004 0.000 0.821 42 E CB 0.260 29.962 29.700 0.003 0.000 0.750 42 E HN 0.169 nan 8.360 nan 0.000 0.477 43 V N 0.346 120.263 119.914 0.005 0.000 2.407 43 V HA -0.206 3.915 4.120 0.002 0.000 0.245 43 V C 2.390 178.486 176.094 0.003 0.000 1.041 43 V CA 1.766 64.068 62.300 0.004 0.000 1.040 43 V CB -0.120 31.705 31.823 0.004 0.000 0.671 43 V HN 0.267 nan 8.190 nan 0.000 0.455 44 S N -0.302 115.401 115.700 0.005 0.000 2.345 44 S HA -0.222 4.249 4.470 0.002 0.000 0.220 44 S C 2.181 176.783 174.600 0.004 0.000 1.031 44 S CA 1.379 59.583 58.200 0.006 0.000 0.996 44 S CB -0.253 62.954 63.200 0.012 0.000 0.882 44 S HN 0.424 nan 8.310 nan 0.000 0.445 45 K N 1.456 121.859 120.400 0.004 0.000 2.074 45 K HA -0.049 4.272 4.320 0.002 0.000 0.209 45 K C 2.046 178.647 176.600 0.002 0.000 1.048 45 K CA 1.431 57.720 56.287 0.003 0.000 0.926 45 K CB -0.737 31.765 32.500 0.003 0.000 0.713 45 K HN 0.487 nan 8.250 nan 0.000 0.444 46 N N 0.830 119.531 118.700 0.001 0.000 2.207 46 N HA -0.038 4.703 4.740 0.002 0.000 0.182 46 N C 2.083 177.594 175.510 0.001 0.000 1.020 46 N CA 0.577 53.626 53.050 -0.000 0.000 0.858 46 N CB -0.164 38.322 38.487 -0.002 0.000 0.991 46 N HN 0.108 nan 8.380 nan 0.000 0.427 47 L N 0.805 122.029 121.223 0.002 0.000 2.081 47 L HA -0.158 4.183 4.340 0.002 0.000 0.212 47 L C 2.296 179.169 176.870 0.005 0.000 1.080 47 L CA 0.833 55.676 54.840 0.004 0.000 0.754 47 L CB -0.436 41.623 42.059 -0.000 0.000 0.893 47 L HN -0.036 nan 8.230 nan 0.000 0.433 48 V N -0.176 119.740 119.914 0.002 0.000 2.343 48 V HA -0.292 3.829 4.120 0.002 0.000 0.247 48 V C 2.682 178.782 176.094 0.009 0.000 1.051 48 V CA 1.847 64.148 62.300 0.001 0.000 1.036 48 V CB -0.708 31.115 31.823 -0.000 0.000 0.654 48 V HN 0.502 nan 8.190 nan 0.000 0.451 49 A N -0.903 121.922 122.820 0.008 0.000 1.930 49 A HA -0.182 4.139 4.320 0.002 0.000 0.217 49 A C 2.226 179.819 177.584 0.015 0.000 1.175 49 A CA 1.879 53.921 52.037 0.009 0.000 0.627 49 A CB -0.393 18.608 19.000 0.002 0.000 0.815 49 A HN 0.485 nan 8.150 nan 0.000 0.443 50 M N -0.646 118.963 119.600 0.014 0.000 2.059 50 M HA -0.171 4.310 4.480 0.002 0.000 0.259 50 M C 2.371 178.708 176.300 0.062 0.000 1.072 50 M CA 2.103 57.415 55.300 0.020 0.000 1.117 50 M CB -0.471 32.137 32.600 0.012 0.000 1.320 50 M HN 0.453 nan 8.290 nan 0.000 0.408 51 K N 0.945 121.394 120.400 0.082 0.000 2.052 51 K HA -0.247 4.074 4.320 0.002 0.000 0.215 51 K C 1.602 178.318 176.600 0.194 0.000 1.053 51 K CA 2.067 58.449 56.287 0.158 0.000 0.934 51 K CB -0.238 32.281 32.500 0.032 0.000 0.717 51 K HN 0.423 nan 8.250 nan 0.000 0.450 52 E N 0.160 120.416 120.200 0.094 0.000 2.204 52 E HA -0.152 4.199 4.350 0.002 0.000 0.195 52 E C 2.101 178.744 176.600 0.070 0.000 0.990 52 E CA 1.011 57.460 56.400 0.081 0.000 0.821 52 E CB -0.069 29.655 29.700 0.040 0.000 0.750 52 E HN 0.400 nan 8.360 nan 0.000 0.477 53 I N 0.725 121.324 120.570 0.049 0.000 2.163 53 I HA -0.276 3.895 4.170 0.002 0.000 0.240 53 I C 2.279 178.401 176.117 0.008 0.000 1.081 53 I CA 0.989 62.298 61.300 0.016 0.000 1.353 53 I CB -0.112 37.883 38.000 -0.008 0.000 1.054 53 I HN 0.105 nan 8.210 nan 0.000 0.407 54 L N -0.857 120.378 121.223 0.020 0.000 2.083 54 L HA -0.222 4.119 4.340 0.002 0.000 0.209 54 L C 2.133 178.900 176.870 -0.172 0.000 1.083 54 L CA 1.674 56.465 54.840 -0.081 0.000 0.752 54 L CB -0.459 41.547 42.059 -0.089 0.000 0.899 54 L HN 0.283 nan 8.230 nan 0.000 0.433 55 Y N -0.826 119.467 120.300 -0.012 0.000 2.481 55 Y HA 0.302 4.853 4.550 0.002 0.000 0.258 55 Y C 1.565 177.461 175.900 -0.006 0.000 1.103 55 Y CA 0.306 58.402 58.100 -0.006 0.000 1.287 55 Y CB 0.296 38.755 38.460 -0.002 0.000 1.108 55 Y HN 0.216 nan 8.280 nan 0.000 0.529 56 G N 0.558 109.431 108.800 0.122 0.000 2.741 56 G HA2 -0.185 3.776 3.960 0.002 0.000 0.222 56 G HA3 -0.185 3.776 3.960 0.002 0.000 0.222 56 G C 0.307 175.252 174.900 0.074 0.000 1.364 56 G CA 0.038 45.180 45.100 0.070 0.000 0.866 56 G HN 0.449 nan 8.290 nan 0.000 0.555 57 T N -2.519 112.063 114.554 0.046 0.000 1.672 57 T HA 0.727 5.078 4.350 0.002 0.000 0.180 57 T C 0.451 175.169 174.700 0.029 0.000 0.699 57 T CA 0.641 62.761 62.100 0.034 0.000 1.153 57 T CB 0.877 69.758 68.868 0.023 0.000 3.217 57 T HN 1.995 nan 8.240 nan 0.000 0.426 61 E N 2.001 122.206 120.200 0.009 0.000 2.409 61 E HA 0.127 4.478 4.350 0.002 0.000 0.257 61 E C -2.300 174.301 176.600 0.001 0.000 1.150 61 E CA -1.710 54.694 56.400 0.008 0.000 0.942 61 E CB 0.065 29.767 29.700 0.002 0.000 0.979 61 E HN 0.359 nan 8.360 nan 0.000 0.447 62 P HA -0.063 nan 4.420 nan 0.000 0.261 62 P C -0.364 176.921 177.300 -0.026 0.000 1.183 62 P CA 0.349 63.435 63.100 -0.024 0.000 0.761 62 P CB 0.147 31.814 31.700 -0.055 0.000 0.785 63 Q N 2.532 122.318 119.800 -0.024 0.000 2.348 63 Q HA 0.016 4.357 4.340 0.002 0.000 0.251 63 Q C 1.045 177.025 176.000 -0.033 0.000 1.113 63 Q CA 0.119 55.908 55.803 -0.024 0.000 0.902 63 Q CB 0.245 28.971 28.738 -0.020 0.000 1.333 63 Q HN 0.448 nan 8.270 nan 0.000 0.457 64 T N 2.285 116.820 114.554 -0.031 0.000 2.684 64 T HA -0.250 4.102 4.350 0.002 0.000 0.267 64 T C 1.185 175.863 174.700 -0.037 0.000 1.032 64 T CA 2.231 64.311 62.100 -0.034 0.000 1.155 64 T CB 0.144 68.996 68.868 -0.027 0.000 0.857 64 T HN 0.637 nan 8.240 nan 0.000 0.457 65 E N 0.382 120.563 120.200 -0.032 0.000 2.122 65 E HA 0.170 4.521 4.350 0.002 0.000 0.190 65 E C 2.594 179.169 176.600 -0.041 0.000 0.977 65 E CA 0.984 57.364 56.400 -0.033 0.000 0.820 65 E CB -0.582 29.103 29.700 -0.026 0.000 0.770 65 E HN 0.682 nan 8.360 nan 0.000 0.462 66 A N 1.211 124.007 122.820 -0.041 0.000 1.969 66 A HA -0.082 4.239 4.320 0.002 0.000 0.218 66 A C 2.542 180.088 177.584 -0.063 0.000 1.169 66 A CA 0.917 52.926 52.037 -0.046 0.000 0.635 66 A CB -0.480 18.498 19.000 -0.037 0.000 0.810 66 A HN 0.092 nan 8.150 nan 0.000 0.445 67 V N -0.108 119.766 119.914 -0.067 0.000 2.307 67 V HA -0.238 3.883 4.120 0.002 0.000 0.245 67 V C 3.064 179.096 176.094 -0.104 0.000 1.045 67 V CA 1.832 64.079 62.300 -0.088 0.000 1.024 67 V CB -1.249 30.523 31.823 -0.086 0.000 0.651 67 V HN 0.609 nan 8.190 nan 0.000 0.449 68 A N -0.666 122.105 122.820 -0.081 0.000 1.873 68 A HA -0.357 3.964 4.320 0.002 0.000 0.218 68 A C 2.165 179.688 177.584 -0.102 0.000 1.193 68 A CA 2.412 54.402 52.037 -0.078 0.000 0.629 68 A CB -0.676 18.294 19.000 -0.050 0.000 0.826 68 A HN 0.615 nan 8.150 nan 0.000 0.447 69 Q N -1.313 118.435 119.800 -0.087 0.000 2.077 69 Q HA -0.212 4.130 4.340 0.002 0.000 0.206 69 Q C 2.129 178.047 176.000 -0.137 0.000 0.989 69 Q CA 1.720 57.468 55.803 -0.093 0.000 0.853 69 Q CB -0.365 28.333 28.738 -0.068 0.000 0.907 69 Q HN 0.601 nan 8.270 nan 0.000 0.418 70 L N 0.331 121.468 121.223 -0.143 0.000 2.093 70 L HA -0.095 4.246 4.340 0.002 0.000 0.208 70 L C 2.076 178.776 176.870 -0.283 0.000 1.085 70 L CA 1.938 56.676 54.840 -0.169 0.000 0.755 70 L CB -0.732 41.248 42.059 -0.131 0.000 0.904 70 L HN 0.146 nan 8.230 nan 0.000 0.435 71 A N -0.981 121.630 122.820 -0.349 0.000 1.858 71 A HA -0.275 4.046 4.320 0.002 0.000 0.216 71 A C 2.282 179.303 177.584 -0.938 0.000 1.190 71 A CA 1.776 53.420 52.037 -0.654 0.000 0.617 71 A CB -0.783 17.931 19.000 -0.476 0.000 0.827 71 A HN 0.529 nan 8.150 nan 0.000 0.443 72 Q N -0.278 119.235 119.800 -0.479 0.000 2.124 72 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 72 Q C 1.934 177.790 176.000 -0.240 0.000 0.977 72 Q CA 1.898 57.534 55.803 -0.277 0.000 0.850 72 Q CB -0.263 28.421 28.738 -0.090 0.000 0.901 72 Q HN 0.656 nan 8.270 nan 0.000 0.429 73 E N -0.248 119.815 120.200 -0.229 0.000 2.106 73 E HA -0.128 4.223 4.350 0.002 0.000 0.192 73 E C 2.085 178.571 176.600 -0.190 0.000 0.984 73 E CA 0.768 57.073 56.400 -0.158 0.000 0.806 73 E CB -0.198 29.428 29.700 -0.124 0.000 0.750 73 E HN 0.402 nan 8.360 nan 0.000 0.458 74 L N 0.203 121.236 121.223 -0.317 0.000 2.017 74 L HA -0.226 4.115 4.340 0.002 0.000 0.208 74 L C 2.569 179.267 176.870 -0.286 0.000 1.073 74 L CA 1.215 55.873 54.840 -0.303 0.000 0.745 74 L CB -0.604 41.229 42.059 -0.376 0.000 0.894 74 L HN 0.130 nan 8.230 nan 0.000 0.432 75 Y N 0.276 120.362 120.300 -0.356 0.000 2.097 75 Y HA -0.257 4.294 4.550 0.002 0.000 0.282 75 Y C 2.577 178.344 175.900 -0.221 0.000 1.152 75 Y CA 1.051 58.851 58.100 -0.501 0.000 1.136 75 Y CB -1.307 36.959 38.460 -0.324 0.000 0.975 75 Y HN 0.280 nan 8.280 nan 0.000 0.498 76 N N -0.183 118.540 118.700 0.038 0.000 2.223 76 N HA -0.126 4.615 4.740 0.002 0.000 0.185 76 N C 1.852 177.382 175.510 0.033 0.000 1.016 76 N CA 1.458 54.537 53.050 0.048 0.000 0.863 76 N CB -0.691 37.812 38.487 0.027 0.000 0.983 76 N HN 0.451 nan 8.380 nan 0.000 0.429 77 S N -1.068 114.629 115.700 -0.004 0.000 2.453 77 S HA 0.142 4.613 4.470 0.002 0.000 0.231 77 S C 1.746 176.369 174.600 0.038 0.000 1.005 77 S CA 0.735 58.938 58.200 0.005 0.000 0.949 77 S CB -0.322 62.865 63.200 -0.021 0.000 0.774 77 S HN 0.438 nan 8.310 nan 0.000 0.510 78 G N 1.079 109.918 108.800 0.065 0.000 2.212 78 G HA2 -0.317 3.644 3.960 0.002 0.000 0.266 78 G HA3 -0.317 3.644 3.960 0.002 0.000 0.266 78 G C 0.617 175.581 174.900 0.106 0.000 0.978 78 G CA 0.458 45.639 45.100 0.135 0.000 0.632 78 G HN 0.550 nan 8.290 nan 0.000 0.537 79 L N -0.052 121.198 121.223 0.046 0.000 2.197 79 L HA 0.035 4.376 4.340 0.002 0.000 0.215 79 L C 2.546 179.458 176.870 0.071 0.000 1.095 79 L CA 2.537 57.401 54.840 0.039 0.000 0.764 79 L CB -0.480 41.579 42.059 0.001 0.000 0.897 79 L HN 0.356 nan 8.230 nan 0.000 0.436 80 L N -1.401 119.870 121.223 0.080 0.000 2.093 80 L HA -0.140 4.201 4.340 0.002 0.000 0.208 80 L C 2.746 179.775 176.870 0.265 0.000 1.085 80 L CA 1.988 56.930 54.840 0.171 0.000 0.755 80 L CB -0.984 41.142 42.059 0.112 0.000 0.904 80 L HN 0.459 nan 8.230 nan 0.000 0.435 81 S N -2.050 113.803 115.700 0.255 0.000 2.387 81 S HA -0.145 4.326 4.470 0.002 0.000 0.226 81 S C 1.916 176.590 174.600 0.122 0.000 1.026 81 S CA 1.603 59.926 58.200 0.204 0.000 0.972 81 S CB -0.181 63.135 63.200 0.194 0.000 0.814 81 S HN 0.533 nan 8.310 nan 0.000 0.477 82 T N 2.988 117.604 114.554 0.103 0.000 2.708 82 T HA 0.044 4.395 4.350 0.002 0.000 0.266 82 T C 1.722 176.451 174.700 0.048 0.000 1.037 82 T CA 1.424 63.563 62.100 0.065 0.000 1.146 82 T CB -0.433 68.468 68.868 0.055 0.000 0.865 82 T HN 0.323 nan 8.240 nan 0.000 0.435 83 L N 0.668 121.926 121.223 0.059 0.000 2.131 83 L HA -0.081 4.260 4.340 0.002 0.000 0.210 83 L C 2.575 179.447 176.870 0.003 0.000 1.092 83 L CA 0.772 55.634 54.840 0.038 0.000 0.759 83 L CB -0.588 41.509 42.059 0.063 0.000 0.903 83 L HN 0.166 nan 8.230 nan 0.000 0.435 84 V N -0.241 119.677 119.914 0.006 0.000 2.302 84 V HA -0.183 3.938 4.120 0.002 0.000 0.243 84 V C 2.715 178.783 176.094 -0.043 0.000 1.036 84 V CA 1.625 63.887 62.300 -0.062 0.000 1.020 84 V CB -0.605 31.172 31.823 -0.077 0.000 0.657 84 V HN 0.439 nan 8.190 nan 0.000 0.453 85 A N -0.403 122.414 122.820 -0.004 0.000 1.908 85 A HA -0.231 4.090 4.320 0.002 0.000 0.218 85 A C 1.634 179.214 177.584 -0.007 0.000 1.181 85 A CA 2.114 54.152 52.037 0.001 0.000 0.627 85 A CB -0.381 18.633 19.000 0.023 0.000 0.818 85 A HN 0.560 nan 8.150 nan 0.000 0.445 86 D N -0.899 119.498 120.400 -0.005 0.000 2.559 86 D HA 0.194 4.835 4.640 0.002 0.000 0.234 86 D C 1.035 177.324 176.300 -0.017 0.000 1.226 86 D CA -0.277 53.719 54.000 -0.006 0.000 0.830 86 D CB 0.612 41.414 40.800 0.005 0.000 1.028 86 D HN 0.249 nan 8.370 nan 0.000 0.492 87 L N 1.004 122.206 121.223 -0.035 0.000 2.187 87 L HA -0.215 4.126 4.340 0.002 0.000 0.213 87 L C 2.175 179.019 176.870 -0.044 0.000 1.100 87 L CA 1.795 56.604 54.840 -0.052 0.000 0.765 87 L CB -0.164 41.843 42.059 -0.087 0.000 0.904 87 L HN -0.039 nan 8.230 nan 0.000 0.437 88 Q N -0.690 119.090 119.800 -0.034 0.000 2.224 88 Q HA -0.126 4.215 4.340 0.002 0.000 0.203 88 Q C 1.861 177.856 176.000 -0.009 0.000 0.970 88 Q CA 1.557 57.347 55.803 -0.022 0.000 0.865 88 Q CB -0.254 28.473 28.738 -0.017 0.000 0.922 88 Q HN 0.638 nan 8.270 nan 0.000 0.445 89 L N -0.179 121.039 121.223 -0.008 0.000 2.554 89 L HA 0.190 4.531 4.340 0.002 0.000 0.226 89 L C 0.392 177.262 176.870 0.001 0.000 1.137 89 L CA -0.147 54.693 54.840 -0.000 0.000 0.863 89 L CB -0.007 42.053 42.059 0.002 0.000 0.985 89 L HN 0.139 nan 8.230 nan 0.000 0.451 90 I N 0.551 121.117 120.570 -0.006 0.000 2.499 90 I HA 0.077 4.248 4.170 0.002 0.000 0.296 90 I C 0.277 176.396 176.117 0.003 0.000 0.992 90 I CA -0.818 60.478 61.300 -0.007 0.000 1.297 90 I CB 1.098 39.084 38.000 -0.022 0.000 1.410 90 I HN 0.137 nan 8.210 nan 0.000 0.507 91 D N 4.350 124.760 120.400 0.017 0.000 2.354 91 D HA -0.131 4.510 4.640 0.002 0.000 0.238 91 D C 0.969 177.307 176.300 0.064 0.000 1.250 91 D CA -0.168 53.864 54.000 0.054 0.000 0.911 91 D CB 0.888 41.722 40.800 0.058 0.000 1.163 91 D HN 0.468 nan 8.370 nan 0.000 0.456 92 F N 0.859 120.801 119.950 -0.014 0.000 2.025 92 F HA -0.243 4.285 4.527 0.001 0.000 0.297 92 F C 2.332 178.121 175.800 -0.018 0.000 1.132 92 F CA 1.835 59.825 58.000 -0.017 0.000 1.191 92 F CB -0.090 38.902 39.000 -0.014 0.000 0.963 92 F HN 0.253 nan 8.300 nan 0.000 0.481 93 E N 0.241 120.513 120.200 0.119 0.000 2.153 93 E HA -0.125 4.226 4.350 0.002 0.000 0.194 93 E C 2.461 179.018 176.600 -0.073 0.000 0.988 93 E CA 1.028 57.435 56.400 0.011 0.000 0.811 93 E CB -1.176 28.581 29.700 0.095 0.000 0.746 93 E HN 0.579 nan 8.360 nan 0.000 0.466 94 G N 1.395 110.166 108.800 -0.048 0.000 2.422 94 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 94 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 94 G C 1.623 176.469 174.900 -0.090 0.000 1.140 94 G CA 0.694 45.763 45.100 -0.052 0.000 0.775 94 G HN 0.248 nan 8.290 nan 0.000 0.545 95 K N 0.426 120.738 120.400 -0.147 0.000 2.026 95 K HA -0.027 4.294 4.320 0.002 0.000 0.208 95 K C 2.538 179.026 176.600 -0.188 0.000 1.048 95 K CA 1.230 57.412 56.287 -0.174 0.000 0.929 95 K CB -0.131 32.230 32.500 -0.231 0.000 0.713 95 K HN 0.172 nan 8.250 nan 0.000 0.439 96 K N 0.866 121.114 120.400 -0.253 0.000 2.044 96 K HA -0.183 4.138 4.320 0.002 0.000 0.210 96 K C 1.774 178.302 176.600 -0.119 0.000 1.049 96 K CA 1.852 58.019 56.287 -0.200 0.000 0.927 96 K CB -0.130 32.235 32.500 -0.225 0.000 0.713 96 K HN 0.133 nan 8.250 nan 0.000 0.443 97 D N 0.368 120.709 120.400 -0.098 0.000 2.117 97 D HA -0.134 4.507 4.640 0.002 0.000 0.197 97 D C 1.995 178.289 176.300 -0.009 0.000 0.987 97 D CA 0.904 54.871 54.000 -0.055 0.000 0.829 97 D CB -0.351 40.425 40.800 -0.040 0.000 0.961 97 D HN -0.062 nan 8.370 nan 0.000 0.460 98 V N 1.671 121.574 119.914 -0.019 0.000 2.252 98 V HA -0.312 3.809 4.120 0.002 0.000 0.249 98 V C 2.593 178.727 176.094 0.068 0.000 1.056 98 V CA 2.138 64.451 62.300 0.021 0.000 1.022 98 V CB -0.907 30.904 31.823 -0.021 0.000 0.641 98 V HN 0.215 nan 8.190 nan 0.000 0.445 99 A N -1.212 121.611 122.820 0.004 0.000 1.908 99 A HA -0.300 4.021 4.320 0.002 0.000 0.218 99 A C 2.130 179.794 177.584 0.133 0.000 1.181 99 A CA 2.157 54.213 52.037 0.032 0.000 0.627 99 A CB -0.564 18.409 19.000 -0.046 0.000 0.818 99 A HN 0.533 nan 8.150 nan 0.000 0.445 100 Q N -0.199 119.653 119.800 0.087 0.000 2.084 100 Q HA -0.057 4.284 4.340 0.002 0.000 0.202 100 Q C 1.859 178.048 176.000 0.315 0.000 0.978 100 Q CA 1.625 57.510 55.803 0.137 0.000 0.844 100 Q CB -0.433 28.260 28.738 -0.074 0.000 0.898 100 Q HN 0.738 nan 8.270 nan 0.000 0.426 101 I N -0.779 119.933 120.570 0.236 0.000 2.142 101 I HA -0.258 3.913 4.170 0.002 0.000 0.240 101 I C 1.847 178.067 176.117 0.171 0.000 1.078 101 I CA 1.028 62.450 61.300 0.204 0.000 1.343 101 I CB -0.322 37.755 38.000 0.128 0.000 1.046 101 I HN 0.163 nan 8.210 nan 0.000 0.405 102 F N 2.110 122.093 119.950 0.054 0.000 2.065 102 F HA -0.325 4.203 4.527 0.002 0.000 0.298 102 F C 2.412 178.249 175.800 0.062 0.000 1.112 102 F CA 1.997 60.024 58.000 0.046 0.000 1.212 102 F CB -0.425 38.595 39.000 0.033 0.000 0.975 102 F HN 0.110 nan 8.300 nan 0.000 0.476 103 N N 0.377 119.273 118.700 0.327 0.000 2.192 103 N HA -0.252 4.489 4.740 0.002 0.000 0.188 103 N C 1.716 177.293 175.510 0.111 0.000 1.013 103 N CA 1.394 54.579 53.050 0.226 0.000 0.863 103 N CB -0.868 37.752 38.487 0.223 0.000 0.990 103 N HN 0.467 nan 8.380 nan 0.000 0.430 104 N N 1.159 119.902 118.700 0.072 0.000 2.173 104 N HA -0.041 4.701 4.740 0.002 0.000 0.184 104 N C 1.770 177.218 175.510 -0.102 0.000 1.025 104 N CA 0.872 53.873 53.050 -0.082 0.000 0.852 104 N CB 0.246 38.565 38.487 -0.279 0.000 0.998 104 N HN 0.311 nan 8.380 nan 0.000 0.427 105 I N -0.702 119.800 120.570 -0.113 0.000 2.454 105 I HA -0.157 4.014 4.170 0.002 0.000 0.254 105 I C 2.258 178.301 176.117 -0.124 0.000 1.156 105 I CA 0.666 61.886 61.300 -0.133 0.000 1.433 105 I CB -0.388 37.507 38.000 -0.176 0.000 1.082 105 I HN 0.013 nan 8.210 nan 0.000 0.432 106 L N 1.680 122.812 121.223 -0.152 0.000 2.079 106 L HA -0.146 4.195 4.340 0.002 0.000 0.210 106 L C 2.500 179.337 176.870 -0.055 0.000 1.081 106 L CA 1.807 56.567 54.840 -0.133 0.000 0.752 106 L CB -0.842 41.196 42.059 -0.036 0.000 0.896 106 L HN 0.229 nan 8.230 nan 0.000 0.433 107 R N -1.221 119.285 120.500 0.010 0.000 2.317 107 R HA 0.079 4.420 4.340 0.002 0.000 0.208 107 R C 0.603 176.906 176.300 0.005 0.000 0.914 107 R CA -0.259 55.874 56.100 0.056 0.000 1.060 107 R CB -0.116 30.217 30.300 0.054 0.000 1.015 107 R HN 0.203 nan 8.270 nan 0.000 0.498 108 R N 1.656 122.138 120.500 -0.031 0.000 2.583 108 R HA -0.062 4.279 4.340 0.002 0.000 0.274 108 R C -0.593 175.697 176.300 -0.015 0.000 0.998 108 R CA 0.912 56.995 56.100 -0.029 0.000 1.081 108 R CB 0.393 30.680 30.300 -0.021 0.000 0.940 108 R HN 0.050 nan 8.270 nan 0.000 0.413 109 Q N 4.899 124.692 119.800 -0.011 0.000 2.269 109 Q HA 0.344 4.686 4.340 0.002 0.000 0.263 109 Q C -1.465 174.531 176.000 -0.007 0.000 0.983 109 Q CA -0.605 55.194 55.803 -0.005 0.000 0.777 109 Q CB 1.582 30.323 28.738 0.005 0.000 1.273 109 Q HN 0.619 nan 8.270 nan 0.000 0.440 110 I N 2.540 123.106 120.570 -0.006 0.000 2.436 110 I HA 0.499 4.670 4.170 0.002 0.000 0.289 110 I C 0.988 177.101 176.117 -0.007 0.000 1.010 110 I CA -0.440 60.856 61.300 -0.006 0.000 1.098 110 I CB 1.641 39.640 38.000 -0.002 0.000 1.266 110 I HN 0.907 nan 8.210 nan 0.000 0.434 111 G N 4.738 113.534 108.800 -0.007 0.000 2.685 111 G HA2 -0.404 3.557 3.960 0.002 0.000 0.329 111 G HA3 -0.404 3.557 3.960 0.002 0.000 0.329 111 G C 0.879 175.776 174.900 -0.006 0.000 1.271 111 G CA 1.016 46.112 45.100 -0.007 0.000 1.003 111 G HN 0.815 nan 8.290 nan 0.000 0.549 112 T N -0.763 113.787 114.554 -0.008 0.000 3.107 112 T HA 0.430 4.781 4.350 0.002 0.000 0.249 112 T C 1.036 175.730 174.700 -0.011 0.000 1.096 112 T CA 0.778 62.874 62.100 -0.007 0.000 1.012 112 T CB 0.032 68.894 68.868 -0.009 0.000 0.977 112 T HN 0.644 nan 8.240 nan 0.000 0.527 113 R N 1.271 121.762 120.500 -0.016 0.000 2.536 113 R HA 0.516 4.857 4.340 0.002 0.000 0.279 113 R C -0.237 176.045 176.300 -0.029 0.000 1.001 113 R CA -0.363 55.721 56.100 -0.026 0.000 1.027 113 R CB 1.394 31.676 30.300 -0.030 0.000 1.096 113 R HN 0.244 nan 8.270 nan 0.000 0.502 114 T N 0.852 115.375 114.554 -0.051 0.000 3.250 114 T HA 0.273 4.624 4.350 0.002 0.000 0.391 114 T C -2.097 172.537 174.700 -0.110 0.000 1.502 114 T CA -2.150 59.906 62.100 -0.073 0.000 1.320 114 T CB 0.958 69.776 68.868 -0.084 0.000 1.102 114 T HN 0.228 nan 8.240 nan 0.000 0.610 115 P HA -0.093 nan 4.420 nan 0.000 0.216 115 P C 1.522 178.671 177.300 -0.251 0.000 1.150 115 P CA 1.305 64.323 63.100 -0.135 0.000 0.843 115 P CB 0.047 31.740 31.700 -0.012 0.000 0.787 116 T N -1.162 113.306 114.554 -0.144 0.000 2.904 116 T HA -0.058 4.293 4.350 0.002 0.000 0.267 116 T C 1.850 176.457 174.700 -0.155 0.000 1.059 116 T CA 0.863 62.883 62.100 -0.134 0.000 1.137 116 T CB -0.905 67.912 68.868 -0.084 0.000 0.879 116 T HN -0.099 nan 8.240 nan 0.000 0.467 117 V N 1.668 121.449 119.914 -0.223 0.000 2.295 117 V HA -0.196 3.925 4.120 0.002 0.000 0.246 117 V C 2.498 178.498 176.094 -0.157 0.000 1.049 117 V CA 1.717 63.886 62.300 -0.219 0.000 1.024 117 V CB -0.592 31.054 31.823 -0.294 0.000 0.648 117 V HN 0.533 nan 8.190 nan 0.000 0.447 118 E N -0.993 119.111 120.200 -0.159 0.000 2.097 118 E HA -0.290 4.061 4.350 0.002 0.000 0.196 118 E C 2.082 178.587 176.600 -0.158 0.000 1.000 118 E CA 1.963 58.273 56.400 -0.150 0.000 0.804 118 E CB -0.309 29.301 29.700 -0.149 0.000 0.740 118 E HN 0.750 nan 8.360 nan 0.000 0.454 119 Y N 1.238 121.346 120.300 -0.320 0.000 2.089 119 Y HA -0.228 4.323 4.550 0.001 0.000 0.282 119 Y C 1.998 177.802 175.900 -0.159 0.000 1.139 119 Y CA 1.653 59.571 58.100 -0.304 0.000 1.123 119 Y CB -0.285 37.915 38.460 -0.433 0.000 0.980 119 Y HN -0.060 nan 8.280 nan 0.000 0.493 120 I N -0.851 119.619 120.570 -0.166 0.000 2.264 120 I HA -0.385 3.786 4.170 0.002 0.000 0.248 120 I C 2.420 178.421 176.117 -0.195 0.000 1.111 120 I CA 1.210 62.407 61.300 -0.173 0.000 1.382 120 I CB -0.690 37.295 38.000 -0.025 0.000 1.060 120 I HN 0.334 nan 8.210 nan 0.000 0.418 121 C N 0.466 119.665 119.300 -0.168 0.000 2.419 121 C HA -0.124 4.337 4.460 0.002 0.000 0.283 121 C C 2.764 177.666 174.990 -0.147 0.000 1.373 121 C CA 1.681 60.617 59.018 -0.136 0.000 1.781 121 C CB -1.473 26.198 27.740 -0.115 0.000 1.886 121 C HN 0.637 nan 8.230 nan 0.000 0.520 122 T N -3.231 111.190 114.554 -0.223 0.000 3.122 122 T HA 0.138 4.490 4.350 0.002 0.000 0.250 122 T C 0.496 175.049 174.700 -0.245 0.000 1.067 122 T CA 0.379 62.351 62.100 -0.213 0.000 0.966 122 T CB -0.069 68.664 68.868 -0.225 0.000 1.002 122 T HN 0.485 nan 8.240 nan 0.000 0.542 123 Q N 0.342 119.981 119.800 -0.268 0.000 3.112 123 Q HA 0.314 4.655 4.340 0.002 0.000 0.300 123 Q C 0.834 176.764 176.000 -0.117 0.000 0.760 123 Q CA -0.122 55.550 55.803 -0.218 0.000 0.979 123 Q CB 0.647 29.145 28.738 -0.399 0.000 1.512 123 Q HN 0.402 nan 8.270 nan 0.000 0.378 124 Q N -0.550 119.216 119.800 -0.056 0.000 2.369 124 Q HA -0.094 4.247 4.340 0.002 0.000 0.206 124 Q C 1.175 177.142 176.000 -0.056 0.000 0.963 124 Q CA 0.872 56.636 55.803 -0.066 0.000 0.894 124 Q CB 0.144 28.891 28.738 0.016 0.000 0.965 124 Q HN 0.398 nan 8.270 nan 0.000 0.475 125 N N 1.161 119.923 118.700 0.104 0.000 2.348 125 N HA -0.131 4.610 4.740 0.002 0.000 0.185 125 N C 1.351 176.906 175.510 0.075 0.000 1.019 125 N CA 0.733 53.901 53.050 0.195 0.000 0.880 125 N CB -0.044 38.541 38.487 0.163 0.000 0.965 125 N HN 0.238 nan 8.380 nan 0.000 0.437 126 I N -0.069 120.509 120.570 0.013 0.000 2.208 126 I HA -0.308 3.863 4.170 0.002 0.000 0.245 126 I C 1.874 177.951 176.117 -0.066 0.000 1.097 126 I CA 0.961 62.269 61.300 0.014 0.000 1.363 126 I CB -0.198 37.861 38.000 0.098 0.000 1.051 126 I HN 0.225 nan 8.210 nan 0.000 0.413 127 L N -0.702 120.400 121.223 -0.201 0.000 2.056 127 L HA -0.179 4.162 4.340 0.002 0.000 0.207 127 L C 2.432 179.123 176.870 -0.298 0.000 1.078 127 L CA 1.263 55.915 54.840 -0.313 0.000 0.749 127 L CB -0.561 41.181 42.059 -0.528 0.000 0.901 127 L HN 0.126 nan 8.230 nan 0.000 0.433 128 F N -0.641 119.333 119.950 0.040 0.000 2.206 128 F HA -0.121 4.407 4.527 0.001 0.000 0.298 128 F C 2.524 178.328 175.800 0.007 0.000 1.090 128 F CA 0.939 58.960 58.000 0.035 0.000 1.323 128 F CB -0.762 38.266 39.000 0.045 0.000 1.028 128 F HN -0.031 nan 8.300 nan 0.000 0.492 129 M N -0.477 119.197 119.600 0.123 0.000 2.117 129 M HA -0.204 4.277 4.480 0.002 0.000 0.262 129 M C 2.241 178.517 176.300 -0.040 0.000 1.065 129 M CA 1.628 56.953 55.300 0.041 0.000 1.114 129 M CB -0.647 31.963 32.600 0.018 0.000 1.361 129 M HN 0.190 nan 8.290 nan 0.000 0.408 130 L N -0.184 120.987 121.223 -0.086 0.000 2.017 130 L HA -0.228 4.114 4.340 0.002 0.000 0.208 130 L C 2.452 179.209 176.870 -0.189 0.000 1.073 130 L CA 0.971 55.708 54.840 -0.171 0.000 0.745 130 L CB -0.607 41.337 42.059 -0.192 0.000 0.894 130 L HN 0.359 nan 8.230 nan 0.000 0.432 131 L N 0.182 121.364 121.223 -0.069 0.000 2.013 131 L HA -0.299 4.042 4.340 0.002 0.000 0.212 131 L C 2.610 179.472 176.870 -0.014 0.000 1.073 131 L CA 1.769 56.607 54.840 -0.003 0.000 0.753 131 L CB -0.217 41.921 42.059 0.132 0.000 0.890 131 L HN 0.249 nan 8.230 nan 0.000 0.432 132 K N -0.231 120.182 120.400 0.021 0.000 2.283 132 K HA -0.095 4.226 4.320 0.002 0.000 0.202 132 K C 1.827 178.365 176.600 -0.104 0.000 1.048 132 K CA 0.954 57.260 56.287 0.031 0.000 0.948 132 K CB -0.328 32.207 32.500 0.058 0.000 0.742 132 K HN 0.421 nan 8.250 nan 0.000 0.458 133 G N -0.266 108.416 108.800 -0.197 0.000 2.507 133 G HA2 -0.289 3.673 3.960 0.002 0.000 0.221 133 G HA3 -0.289 3.673 3.960 0.002 0.000 0.221 133 G C 1.096 175.802 174.900 -0.324 0.000 1.119 133 G CA 1.065 46.005 45.100 -0.268 0.000 0.751 133 G HN 0.434 nan 8.290 nan 0.000 0.574 134 Y N 0.695 120.756 120.300 -0.399 0.000 2.465 134 Y HA -0.066 4.485 4.550 0.002 0.000 0.289 134 Y C 2.663 178.279 175.900 -0.474 0.000 1.150 134 Y CA 1.186 58.947 58.100 -0.565 0.000 1.293 134 Y CB 0.179 37.975 38.460 -1.107 0.000 0.977 134 Y HN 0.348 nan 8.280 nan 0.000 0.556 135 E N -0.811 119.257 120.200 -0.220 0.000 2.474 135 E HA 0.056 4.407 4.350 0.002 0.000 0.194 135 E C 0.013 176.586 176.600 -0.045 0.000 1.041 135 E CA 0.105 56.454 56.400 -0.085 0.000 0.874 135 E CB 0.361 30.061 29.700 0.000 0.000 0.914 135 E HN 0.103 nan 8.360 nan 0.000 0.498 136 S N 1.996 117.656 115.700 -0.066 0.000 2.566 136 S HA 0.196 4.667 4.470 0.002 0.000 0.324 136 S C -2.130 172.444 174.600 -0.043 0.000 1.081 136 S CA -1.287 56.887 58.200 -0.043 0.000 1.105 136 S CB 1.617 64.790 63.200 -0.046 0.000 0.981 136 S HN -0.073 nan 8.310 nan 0.000 0.464 137 P HA -0.184 nan 4.420 nan 0.000 0.216 137 P C 1.478 178.777 177.300 -0.000 0.000 1.150 137 P CA 0.990 64.088 63.100 -0.003 0.000 0.837 137 P CB 0.123 31.830 31.700 0.012 0.000 0.786 138 E N 0.217 120.417 120.200 0.001 0.000 2.478 138 E HA -0.084 4.267 4.350 0.002 0.000 0.198 138 E C 1.523 178.111 176.600 -0.019 0.000 1.046 138 E CA 0.939 57.348 56.400 0.015 0.000 0.870 138 E CB -0.595 29.120 29.700 0.026 0.000 0.818 138 E HN 0.428 nan 8.360 nan 0.000 0.527 139 I N -4.645 115.891 120.570 -0.057 0.000 4.557 139 I HA 0.457 4.628 4.170 0.002 0.000 0.333 139 I C 2.047 178.077 176.117 -0.145 0.000 1.332 139 I CA 0.024 61.262 61.300 -0.103 0.000 1.240 139 I CB 0.435 38.370 38.000 -0.109 0.000 1.312 139 I HN -0.085 nan 8.210 nan 0.000 0.457 140 A N 2.045 124.788 122.820 -0.128 0.000 1.917 140 A HA -0.211 4.110 4.320 0.002 0.000 0.219 140 A C 2.236 179.706 177.584 -0.191 0.000 1.182 140 A CA 2.233 54.160 52.037 -0.184 0.000 0.633 140 A CB -0.727 18.233 19.000 -0.067 0.000 0.819 140 A HN 0.508 nan 8.150 nan 0.000 0.448 141 L N 0.264 121.427 121.223 -0.099 0.000 2.017 141 L HA -0.179 4.162 4.340 0.002 0.000 0.208 141 L C 1.923 178.724 176.870 -0.116 0.000 1.073 141 L CA 2.560 57.357 54.840 -0.072 0.000 0.745 141 L CB -0.767 41.270 42.059 -0.037 0.000 0.894 141 L HN 0.506 nan 8.230 nan 0.000 0.432 142 N N -1.978 116.633 118.700 -0.149 0.000 2.216 142 N HA -0.169 4.572 4.740 0.002 0.000 0.183 142 N C 1.855 177.240 175.510 -0.208 0.000 1.017 142 N CA 1.387 54.338 53.050 -0.165 0.000 0.861 142 N CB -0.297 38.083 38.487 -0.178 0.000 0.986 142 N HN 0.384 nan 8.380 nan 0.000 0.428 143 C N 0.231 119.375 119.300 -0.260 0.000 2.413 143 C HA -0.061 4.400 4.460 0.002 0.000 0.276 143 C C 2.841 177.624 174.990 -0.346 0.000 1.236 143 C CA 1.029 59.847 59.018 -0.333 0.000 1.735 143 C CB -1.550 25.951 27.740 -0.399 0.000 2.031 143 C HN 0.616 nan 8.230 nan 0.000 0.474 144 G N 0.420 108.995 108.800 -0.374 0.000 2.446 144 G HA2 -0.195 3.766 3.960 0.002 0.000 0.217 144 G HA3 -0.195 3.766 3.960 0.002 0.000 0.217 144 G C 1.487 176.354 174.900 -0.055 0.000 1.168 144 G CA 0.881 45.855 45.100 -0.211 0.000 0.771 144 G HN 0.540 nan 8.290 nan 0.000 0.551 145 I N 0.369 120.901 120.570 -0.063 0.000 2.208 145 I HA -0.234 3.938 4.170 0.002 0.000 0.245 145 I C 2.975 179.090 176.117 -0.004 0.000 1.097 145 I CA 1.298 62.588 61.300 -0.017 0.000 1.363 145 I CB -0.143 37.842 38.000 -0.026 0.000 1.051 145 I HN 0.212 nan 8.210 nan 0.000 0.413 146 M N -0.436 119.121 119.600 -0.072 0.000 2.156 146 M HA -0.186 4.295 4.480 0.002 0.000 0.264 146 M C 2.374 178.675 176.300 0.002 0.000 1.067 146 M CA 1.566 56.824 55.300 -0.071 0.000 1.131 146 M CB -0.249 32.117 32.600 -0.390 0.000 1.368 146 M HN 0.275 nan 8.290 nan 0.000 0.416 147 L N -0.205 120.995 121.223 -0.039 0.000 2.046 147 L HA -0.232 4.109 4.340 0.002 0.000 0.208 147 L C 2.631 179.566 176.870 0.110 0.000 1.077 147 L CA 1.505 56.372 54.840 0.044 0.000 0.747 147 L CB -0.323 41.765 42.059 0.049 0.000 0.896 147 L HN 0.274 nan 8.230 nan 0.000 0.432 148 R N -0.487 120.074 120.500 0.102 0.000 2.096 148 R HA -0.163 4.178 4.340 0.002 0.000 0.235 148 R C 2.197 178.555 176.300 0.096 0.000 1.127 148 R CA 1.137 57.298 56.100 0.102 0.000 0.968 148 R CB 0.088 30.441 30.300 0.088 0.000 0.861 148 R HN 0.303 nan 8.270 nan 0.000 0.440 149 E N -0.112 120.158 120.200 0.118 0.000 2.047 149 E HA -0.185 4.166 4.350 0.002 0.000 0.191 149 E C 2.125 178.848 176.600 0.204 0.000 0.987 149 E CA 1.135 57.623 56.400 0.147 0.000 0.799 149 E CB -0.548 29.268 29.700 0.193 0.000 0.752 149 E HN 0.373 nan 8.360 nan 0.000 0.449 150 C N 1.133 120.576 119.300 0.238 0.000 2.398 150 C HA -0.160 4.301 4.460 0.002 0.000 0.276 150 C C 2.710 177.834 174.990 0.224 0.000 1.222 150 C CA 1.070 60.245 59.018 0.262 0.000 1.746 150 C CB -1.232 26.627 27.740 0.198 0.000 2.039 150 C HN 0.530 nan 8.230 nan 0.000 0.470 151 I N -0.454 120.210 120.570 0.156 0.000 3.444 151 I HA -0.010 4.161 4.170 0.002 0.000 0.287 151 I C 2.195 178.410 176.117 0.163 0.000 1.302 151 I CA 0.994 62.378 61.300 0.139 0.000 1.368 151 I CB -0.601 37.467 38.000 0.114 0.000 1.048 151 I HN 0.234 nan 8.210 nan 0.000 0.487 152 R N 0.365 120.906 120.500 0.069 0.000 2.189 152 R HA 0.029 4.370 4.340 0.002 0.000 0.223 152 R C 0.208 176.466 176.300 -0.072 0.000 1.092 152 R CA 0.625 56.690 56.100 -0.058 0.000 0.989 152 R CB -0.359 29.795 30.300 -0.243 0.000 0.876 152 R HN 0.535 nan 8.270 nan 0.000 0.457 153 H N 0.436 119.582 119.070 0.126 0.000 2.594 153 H HA 0.042 4.599 4.556 0.002 0.000 0.304 153 H C 0.584 175.802 175.328 -0.184 0.000 1.068 153 H CA -0.202 55.852 56.048 0.009 0.000 1.308 153 H CB 1.571 31.328 29.762 -0.009 0.000 1.409 153 H HN 0.187 nan 8.280 nan 0.000 0.460 154 E N 4.156 124.145 120.200 -0.352 0.000 2.065 154 E HA -0.169 4.182 4.350 0.002 0.000 0.201 154 E C -0.803 175.611 176.600 -0.310 0.000 1.016 154 E CA 1.257 57.231 56.400 -0.710 0.000 0.818 154 E CB -0.451 28.911 29.700 -0.563 0.000 0.749 154 E HN 0.456 nan 8.360 nan 0.000 0.453 155 P HA -0.142 nan 4.420 nan 0.000 0.220 155 P C 1.235 178.483 177.300 -0.087 0.000 1.148 155 P CA 1.139 64.165 63.100 -0.123 0.000 0.803 155 P CB -0.071 31.571 31.700 -0.097 0.000 0.782 156 L N -1.179 120.014 121.223 -0.050 0.000 2.095 156 L HA -0.044 4.297 4.340 0.002 0.000 0.204 156 L C 2.547 179.411 176.870 -0.010 0.000 1.080 156 L CA 1.331 56.158 54.840 -0.021 0.000 0.759 156 L CB -1.402 40.676 42.059 0.032 0.000 0.914 156 L HN -0.068 nan 8.230 nan 0.000 0.439 157 A N 0.659 123.469 122.820 -0.016 0.000 1.892 157 A HA -0.290 4.031 4.320 0.002 0.000 0.218 157 A C 2.414 180.001 177.584 0.004 0.000 1.188 157 A CA 2.236 54.273 52.037 -0.000 0.000 0.631 157 A CB -0.541 18.468 19.000 0.014 0.000 0.822 157 A HN 0.339 nan 8.150 nan 0.000 0.447 158 K N -0.447 119.943 120.400 -0.016 0.000 2.044 158 K HA -0.156 4.165 4.320 0.002 0.000 0.210 158 K C 1.843 178.535 176.600 0.154 0.000 1.049 158 K CA 1.860 58.183 56.287 0.060 0.000 0.927 158 K CB -0.366 32.053 32.500 -0.137 0.000 0.713 158 K HN 0.484 nan 8.250 nan 0.000 0.443 159 I N 0.791 121.403 120.570 0.071 0.000 2.208 159 I HA -0.317 3.854 4.170 0.002 0.000 0.245 159 I C 2.188 178.444 176.117 0.231 0.000 1.097 159 I CA 1.247 62.627 61.300 0.132 0.000 1.363 159 I CB -0.124 37.891 38.000 0.025 0.000 1.051 159 I HN 0.228 nan 8.210 nan 0.000 0.413 160 I N -0.713 119.945 120.570 0.145 0.000 2.162 160 I HA -0.269 3.902 4.170 0.002 0.000 0.238 160 I C 2.293 178.476 176.117 0.110 0.000 1.076 160 I CA 0.848 62.282 61.300 0.223 0.000 1.353 160 I CB -0.290 37.838 38.000 0.214 0.000 1.063 160 I HN 0.107 nan 8.210 nan 0.000 0.408 161 L N 0.280 121.399 121.223 -0.172 0.000 2.010 161 L HA -0.293 4.048 4.340 0.002 0.000 0.219 161 L C 2.163 178.754 176.870 -0.465 0.000 1.077 161 L CA 2.000 56.376 54.840 -0.773 0.000 0.773 161 L CB -1.148 40.505 42.059 -0.677 0.000 0.892 161 L HN 0.425 nan 8.230 nan 0.000 0.436 162 W N -0.018 121.212 121.300 -0.115 0.000 2.961 162 W HA 0.017 4.678 4.660 0.002 0.000 0.240 162 W C 1.185 177.779 176.519 0.125 0.000 1.305 162 W CA 0.557 57.954 57.345 0.087 0.000 1.465 162 W CB -0.230 29.318 29.460 0.147 0.000 1.135 162 W HN 0.297 nan 8.180 nan 0.000 0.688 163 S N -0.045 115.810 115.700 0.258 0.000 2.585 163 S HA 0.132 4.603 4.470 0.002 0.000 0.277 163 S C 1.148 175.884 174.600 0.226 0.000 1.241 163 S CA -0.566 57.786 58.200 0.253 0.000 1.041 163 S CB 2.000 65.413 63.200 0.354 0.000 0.987 163 S HN -0.005 nan 8.310 nan 0.000 0.512 164 E N 1.712 122.031 120.200 0.198 0.000 2.114 164 E HA -0.197 4.154 4.350 0.002 0.000 0.199 164 E C 2.049 178.805 176.600 0.260 0.000 1.008 164 E CA 1.585 58.141 56.400 0.260 0.000 0.810 164 E CB -0.350 29.424 29.700 0.125 0.000 0.739 164 E HN 0.901 nan 8.360 nan 0.000 0.456 165 Q N -0.012 119.864 119.800 0.126 0.000 2.488 165 Q HA -0.075 4.266 4.340 0.002 0.000 0.211 165 Q C 1.951 178.022 176.000 0.118 0.000 0.967 165 Q CA 0.379 56.243 55.803 0.101 0.000 0.926 165 Q CB -0.791 27.970 28.738 0.037 0.000 0.992 165 Q HN 0.283 nan 8.270 nan 0.000 0.506 166 F N 1.632 121.608 119.950 0.042 0.000 2.202 166 F HA -0.229 4.299 4.527 0.002 0.000 0.301 166 F C 1.185 176.993 175.800 0.014 0.000 1.082 166 F CA 1.084 59.094 58.000 0.017 0.000 1.313 166 F CB -0.266 38.596 39.000 -0.230 0.000 1.024 166 F HN -0.068 nan 8.300 nan 0.000 0.495 167 Y N 0.390 120.763 120.300 0.121 0.000 2.574 167 Y HA -0.122 4.429 4.550 0.002 0.000 0.294 167 Y C 2.025 177.908 175.900 -0.028 0.000 1.142 167 Y CA 0.954 59.143 58.100 0.149 0.000 1.314 167 Y CB -0.900 37.679 38.460 0.199 0.000 0.991 167 Y HN 0.080 nan 8.280 nan 0.000 0.555 168 D N -0.647 119.646 120.400 -0.178 0.000 2.264 168 D HA -0.139 4.502 4.640 0.002 0.000 0.208 168 D C 1.698 177.441 176.300 -0.927 0.000 0.966 168 D CA 0.865 54.530 54.000 -0.559 0.000 0.864 168 D CB -0.462 39.920 40.800 -0.697 0.000 0.933 168 D HN 0.260 nan 8.370 nan 0.000 0.499 169 F N 0.150 119.673 119.950 -0.712 0.000 2.192 169 F HA -0.162 4.366 4.527 0.003 0.000 0.301 169 F C 1.915 177.237 175.800 -0.796 0.000 1.079 169 F CA 0.783 58.346 58.000 -0.728 0.000 1.303 169 F CB -0.574 37.926 39.000 -0.832 0.000 1.024 169 F HN -0.053 nan 8.300 nan 0.000 0.494 170 F N -0.419 119.302 119.950 -0.382 0.000 2.293 170 F HA -0.103 4.425 4.527 0.002 0.000 0.300 170 F C 2.491 178.135 175.800 -0.259 0.000 1.086 170 F CA 1.204 58.994 58.000 -0.350 0.000 1.375 170 F CB -0.557 38.298 39.000 -0.241 0.000 1.045 170 F HN -0.164 nan 8.300 nan 0.000 0.516 171 R N -1.102 119.319 120.500 -0.131 0.000 2.080 171 R HA -0.113 4.228 4.340 0.002 0.000 0.222 171 R C 2.052 178.336 176.300 -0.027 0.000 1.107 171 R CA 1.074 57.117 56.100 -0.094 0.000 0.980 171 R CB -0.436 29.791 30.300 -0.121 0.000 0.879 171 R HN 0.119 nan 8.270 nan 0.000 0.439 172 Y N 0.491 120.700 120.300 -0.152 0.000 2.274 172 Y HA -0.160 4.391 4.550 0.002 0.000 0.290 172 Y C 2.249 178.033 175.900 -0.193 0.000 1.145 172 Y CA 1.032 59.010 58.100 -0.203 0.000 1.203 172 Y CB -0.727 37.513 38.460 -0.366 0.000 0.984 172 Y HN 0.077 nan 8.280 nan 0.000 0.533 173 V N -2.212 117.677 119.914 -0.041 0.000 3.217 173 V HA 0.008 4.129 4.120 0.002 0.000 0.264 173 V C 0.960 177.044 176.094 -0.016 0.000 1.135 173 V CA 1.202 63.478 62.300 -0.040 0.000 1.142 173 V CB -0.250 31.539 31.823 -0.057 0.000 0.754 173 V HN 0.189 nan 8.190 nan 0.000 0.484 174 E N 0.698 120.893 120.200 -0.008 0.000 2.349 174 E HA 0.350 4.701 4.350 0.002 0.000 0.201 174 E C 0.018 176.642 176.600 0.039 0.000 1.087 174 E CA -0.104 56.304 56.400 0.015 0.000 1.128 174 E CB 0.509 30.213 29.700 0.008 0.000 1.188 174 E HN 0.601 nan 8.360 nan 0.000 0.445 175 M N 0.406 120.035 119.600 0.048 0.000 2.180 175 M HA 0.077 4.558 4.480 0.002 0.000 0.358 175 M C 1.064 177.408 176.300 0.075 0.000 1.233 175 M CA 0.001 55.336 55.300 0.057 0.000 1.114 175 M CB 1.025 33.649 32.600 0.041 0.000 1.594 175 M HN -0.140 nan 8.290 nan 0.000 0.467 176 S N 0.943 116.683 115.700 0.068 0.000 2.507 176 S HA -0.035 4.436 4.470 0.002 0.000 0.235 176 S C 0.319 174.978 174.600 0.098 0.000 0.988 176 S CA 0.652 58.896 58.200 0.075 0.000 0.944 176 S CB -0.456 62.775 63.200 0.051 0.000 0.762 176 S HN 0.816 nan 8.310 nan 0.000 0.526 177 T N 1.408 116.018 114.554 0.094 0.000 2.728 177 T HA 0.316 4.667 4.350 0.002 0.000 0.296 177 T C 0.401 175.191 174.700 0.150 0.000 0.940 177 T CA -0.563 61.602 62.100 0.108 0.000 1.013 177 T CB 0.701 69.611 68.868 0.070 0.000 0.912 177 T HN 0.099 nan 8.240 nan 0.000 0.484 178 F N 3.172 123.132 119.950 0.017 0.000 2.234 178 F HA -0.054 4.474 4.527 0.001 0.000 0.299 178 F C 1.783 177.600 175.800 0.028 0.000 1.087 178 F CA 1.077 59.087 58.000 0.016 0.000 1.340 178 F CB -0.244 38.765 39.000 0.015 0.000 1.031 178 F HN 0.631 nan 8.300 nan 0.000 0.500 179 D N 0.301 120.709 120.400 0.013 0.000 2.123 179 D HA -0.258 4.383 4.640 0.002 0.000 0.196 179 D C 2.140 178.394 176.300 -0.077 0.000 0.992 179 D CA 2.147 56.115 54.000 -0.053 0.000 0.833 179 D CB -1.095 39.723 40.800 0.030 0.000 0.954 179 D HN 0.408 nan 8.370 nan 0.000 0.455 180 I N 0.577 121.132 120.570 -0.025 0.000 2.400 180 I HA -0.030 4.141 4.170 0.002 0.000 0.248 180 I C 2.632 178.705 176.117 -0.073 0.000 1.109 180 I CA 0.741 62.047 61.300 0.009 0.000 1.425 180 I CB -0.355 37.674 38.000 0.049 0.000 1.094 180 I HN 0.035 nan 8.210 nan 0.000 0.425 181 A N 0.759 123.522 122.820 -0.094 0.000 1.892 181 A HA -0.229 4.092 4.320 0.002 0.000 0.218 181 A C 2.496 179.974 177.584 -0.178 0.000 1.188 181 A CA 2.508 54.479 52.037 -0.109 0.000 0.631 181 A CB -0.832 18.158 19.000 -0.016 0.000 0.822 181 A HN 0.408 nan 8.150 nan 0.000 0.447 182 S N -0.390 115.077 115.700 -0.388 0.000 2.368 182 S HA -0.162 4.309 4.470 0.002 0.000 0.224 182 S C 1.832 176.370 174.600 -0.103 0.000 1.029 182 S CA 1.100 59.076 58.200 -0.373 0.000 0.988 182 S CB -0.442 62.345 63.200 -0.688 0.000 0.838 182 S HN 0.707 nan 8.310 nan 0.000 0.462 183 D N 1.565 121.925 120.400 -0.068 0.000 2.092 183 D HA -0.129 4.512 4.640 0.002 0.000 0.193 183 D C 2.115 178.465 176.300 0.085 0.000 0.994 183 D CA 1.362 55.402 54.000 0.067 0.000 0.828 183 D CB -0.115 40.783 40.800 0.164 0.000 0.963 183 D HN 0.363 nan 8.370 nan 0.000 0.450 184 A N 0.168 122.902 122.820 -0.144 0.000 1.933 184 A HA -0.179 4.142 4.320 0.002 0.000 0.218 184 A C 2.088 179.666 177.584 -0.010 0.000 1.175 184 A CA 0.996 52.816 52.037 -0.361 0.000 0.628 184 A CB -1.047 17.536 19.000 -0.695 0.000 0.814 184 A HN 0.405 nan 8.150 nan 0.000 0.444 185 F N 0.558 120.439 119.950 -0.115 0.000 2.259 185 F HA 0.069 4.596 4.527 0.002 0.000 0.298 185 F C 2.436 178.254 175.800 0.029 0.000 1.088 185 F CA 0.863 58.831 58.000 -0.054 0.000 1.358 185 F CB -0.137 38.817 39.000 -0.076 0.000 1.040 185 F HN 0.250 nan 8.300 nan 0.000 0.505 186 A N -0.606 122.300 122.820 0.142 0.000 1.898 186 A HA -0.133 4.188 4.320 0.002 0.000 0.216 186 A C 2.189 179.765 177.584 -0.013 0.000 1.181 186 A CA 2.127 54.214 52.037 0.082 0.000 0.620 186 A CB -1.334 17.724 19.000 0.096 0.000 0.819 186 A HN 0.374 nan 8.150 nan 0.000 0.442 187 T N -0.653 113.922 114.554 0.035 0.000 2.708 187 T HA -0.144 4.208 4.350 0.002 0.000 0.266 187 T C 1.609 176.167 174.700 -0.237 0.000 1.037 187 T CA 1.612 63.728 62.100 0.026 0.000 1.146 187 T CB -0.439 68.615 68.868 0.309 0.000 0.865 187 T HN 0.448 nan 8.240 nan 0.000 0.435 188 F N 2.260 121.799 119.950 -0.684 0.000 2.043 188 F HA -0.174 4.354 4.527 0.002 0.000 0.297 188 F C 2.399 177.835 175.800 -0.608 0.000 1.121 188 F CA 1.903 59.330 58.000 -0.955 0.000 1.199 188 F CB -0.338 38.017 39.000 -1.074 0.000 0.968 188 F HN -0.011 nan 8.300 nan 0.000 0.478 189 K N 0.154 120.206 120.400 -0.579 0.000 2.074 189 K HA -0.282 4.039 4.320 0.002 0.000 0.209 189 K C 2.199 178.606 176.600 -0.321 0.000 1.048 189 K CA 2.082 58.099 56.287 -0.449 0.000 0.926 189 K CB -0.648 31.712 32.500 -0.234 0.000 0.713 189 K HN 0.495 nan 8.250 nan 0.000 0.444 190 D N 0.482 120.732 120.400 -0.250 0.000 2.077 190 D HA -0.162 4.479 4.640 0.002 0.000 0.196 190 D C 2.119 178.294 176.300 -0.209 0.000 0.986 190 D CA 1.215 55.107 54.000 -0.179 0.000 0.829 190 D CB -0.039 40.697 40.800 -0.107 0.000 0.983 190 D HN 0.272 nan 8.370 nan 0.000 0.453 191 L N 0.497 121.578 121.223 -0.236 0.000 2.089 191 L HA -0.209 4.132 4.340 0.002 0.000 0.213 191 L C 2.613 179.303 176.870 -0.301 0.000 1.079 191 L CA 0.878 55.577 54.840 -0.236 0.000 0.758 191 L CB -0.300 41.600 42.059 -0.266 0.000 0.891 191 L HN 0.149 nan 8.230 nan 0.000 0.433 192 L N -1.239 119.754 121.223 -0.383 0.000 2.554 192 L HA -0.038 4.303 4.340 0.002 0.000 0.226 192 L C 1.977 178.715 176.870 -0.220 0.000 1.137 192 L CA 1.102 55.737 54.840 -0.342 0.000 0.863 192 L CB -0.370 41.437 42.059 -0.419 0.000 0.985 192 L HN 0.449 nan 8.230 nan 0.000 0.451 193 T N -5.479 108.957 114.554 -0.197 0.000 3.010 193 T HA 0.044 4.395 4.350 0.002 0.000 0.253 193 T C 1.730 176.328 174.700 -0.170 0.000 0.939 193 T CA -0.353 61.657 62.100 -0.150 0.000 0.910 193 T CB 0.162 68.958 68.868 -0.120 0.000 1.226 193 T HN 0.053 nan 8.240 nan 0.000 0.508 194 R N 1.273 121.636 120.500 -0.227 0.000 2.064 194 R HA -0.022 4.319 4.340 0.002 0.000 0.228 194 R C 0.287 176.332 176.300 -0.424 0.000 1.144 194 R CA 1.074 56.960 56.100 -0.357 0.000 0.932 194 R CB -0.258 29.747 30.300 -0.492 0.000 0.833 194 R HN 0.444 nan 8.270 nan 0.000 0.429 195 H N 1.616 120.621 119.070 -0.109 0.000 2.969 195 H HA 0.103 4.660 4.556 0.002 0.000 0.269 195 H C 0.482 175.727 175.328 -0.139 0.000 1.223 195 H CA -0.178 55.806 56.048 -0.106 0.000 1.400 195 H CB 1.352 31.069 29.762 -0.075 0.000 1.500 195 H HN 0.215 nan 8.280 nan 0.000 0.486 196 K N 2.258 122.562 120.400 -0.161 0.000 2.057 196 K HA -0.051 4.270 4.320 0.002 0.000 0.206 196 K C 2.004 178.434 176.600 -0.284 0.000 1.050 196 K CA 0.518 56.602 56.287 -0.338 0.000 0.935 196 K CB 0.087 32.136 32.500 -0.752 0.000 0.715 196 K HN 0.409 nan 8.250 nan 0.000 0.439 197 L N 0.745 121.853 121.223 -0.192 0.000 2.141 197 L HA -0.153 4.188 4.340 0.002 0.000 0.209 197 L C 2.480 179.381 176.870 0.051 0.000 1.094 197 L CA 0.377 55.195 54.840 -0.036 0.000 0.763 197 L CB -0.408 41.654 42.059 0.005 0.000 0.908 197 L HN 0.053 nan 8.230 nan 0.000 0.437 198 L N -0.362 120.901 121.223 0.066 0.000 2.027 198 L HA -0.180 4.161 4.340 0.002 0.000 0.206 198 L C 2.710 179.713 176.870 0.222 0.000 1.074 198 L CA 2.055 56.990 54.840 0.159 0.000 0.745 198 L CB -0.448 41.685 42.059 0.124 0.000 0.898 198 L HN 0.238 nan 8.230 nan 0.000 0.433 199 S N -0.228 115.529 115.700 0.096 0.000 2.419 199 S HA -0.095 4.376 4.470 0.002 0.000 0.233 199 S C 2.057 176.707 174.600 0.084 0.000 1.016 199 S CA 0.809 59.045 58.200 0.059 0.000 0.974 199 S CB -0.851 62.315 63.200 -0.056 0.000 0.786 199 S HN 0.556 nan 8.310 nan 0.000 0.492 200 A N 2.006 124.874 122.820 0.080 0.000 1.872 200 A HA -0.058 4.263 4.320 0.002 0.000 0.214 200 A C 2.153 179.804 177.584 0.112 0.000 1.187 200 A CA 1.222 53.315 52.037 0.092 0.000 0.614 200 A CB -0.676 18.398 19.000 0.124 0.000 0.826 200 A HN 0.481 nan 8.150 nan 0.000 0.442 201 E N -1.216 119.091 120.200 0.178 0.000 2.065 201 E HA -0.261 4.090 4.350 0.002 0.000 0.201 201 E C 1.779 178.511 176.600 0.220 0.000 1.016 201 E CA 1.765 58.318 56.400 0.255 0.000 0.818 201 E CB -0.327 29.617 29.700 0.407 0.000 0.749 201 E HN 0.688 nan 8.360 nan 0.000 0.453 202 F N 1.101 121.071 119.950 0.032 0.000 2.134 202 F HA -0.159 4.369 4.527 0.002 0.000 0.299 202 F C 1.950 177.630 175.800 -0.200 0.000 1.097 202 F CA 1.233 59.037 58.000 -0.327 0.000 1.264 202 F CB -0.194 38.502 39.000 -0.507 0.000 1.001 202 F HN -0.073 nan 8.300 nan 0.000 0.479 203 L N 0.042 121.049 121.223 -0.361 0.000 2.156 203 L HA -0.135 4.206 4.340 0.002 0.000 0.208 203 L C 2.530 179.323 176.870 -0.129 0.000 1.095 203 L CA 1.049 55.628 54.840 -0.435 0.000 0.770 203 L CB -0.706 41.222 42.059 -0.218 0.000 0.914 203 L HN 0.150 nan 8.230 nan 0.000 0.439 204 E N -0.048 120.122 120.200 -0.050 0.000 2.023 204 E HA -0.268 4.083 4.350 0.002 0.000 0.196 204 E C 2.229 178.796 176.600 -0.055 0.000 1.003 204 E CA 1.437 57.840 56.400 0.006 0.000 0.809 204 E CB -0.102 29.610 29.700 0.019 0.000 0.755 204 E HN 0.404 nan 8.360 nan 0.000 0.449 205 Q N -0.032 119.659 119.800 -0.181 0.000 2.050 205 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 205 Q C 1.166 176.930 176.000 -0.393 0.000 0.980 205 Q CA 1.508 57.122 55.803 -0.314 0.000 0.840 205 Q CB -0.294 28.171 28.738 -0.455 0.000 0.898 205 Q HN 0.449 nan 8.270 nan 0.000 0.424 206 H N -1.746 117.140 119.070 -0.306 0.000 2.507 206 H HA 0.113 4.670 4.556 0.002 0.000 0.294 206 H C 0.309 175.605 175.328 -0.053 0.000 1.064 206 H CA -0.320 55.588 56.048 -0.234 0.000 1.138 206 H CB 0.047 29.540 29.762 -0.450 0.000 1.515 206 H HN 0.208 nan 8.280 nan 0.000 0.547 207 Y N 1.883 122.192 120.300 0.015 0.000 2.040 207 Y HA -0.361 4.190 4.550 0.002 0.000 0.275 207 Y C 1.661 177.792 175.900 0.386 0.000 1.171 207 Y CA 2.076 60.324 58.100 0.247 0.000 1.123 207 Y CB -0.059 38.497 38.460 0.161 0.000 0.963 207 Y HN 0.243 nan 8.280 nan 0.000 0.493 208 D N -0.351 120.333 120.400 0.474 0.000 2.123 208 D HA -0.207 4.434 4.640 0.002 0.000 0.196 208 D C 2.300 178.722 176.300 0.204 0.000 0.992 208 D CA 1.739 55.952 54.000 0.355 0.000 0.833 208 D CB -0.413 40.531 40.800 0.239 0.000 0.954 208 D HN 0.406 nan 8.370 nan 0.000 0.455 209 R N -0.686 119.906 120.500 0.152 0.000 2.093 209 R HA -0.065 4.276 4.340 0.002 0.000 0.224 209 R C 2.304 178.640 176.300 0.060 0.000 1.101 209 R CA 0.364 56.475 56.100 0.018 0.000 0.979 209 R CB -0.371 29.854 30.300 -0.126 0.000 0.877 209 R HN 0.090 nan 8.270 nan 0.000 0.441 210 F N 0.444 120.450 119.950 0.094 0.000 2.069 210 F HA -0.193 4.335 4.527 0.002 0.000 0.298 210 F C 1.377 177.115 175.800 -0.103 0.000 1.113 210 F CA 1.710 59.780 58.000 0.117 0.000 1.214 210 F CB -0.268 38.677 39.000 -0.092 0.000 0.978 210 F HN -0.036 nan 8.300 nan 0.000 0.474 211 F N -0.591 119.421 119.950 0.103 0.000 2.558 211 F HA -0.019 4.509 4.527 0.002 0.000 0.298 211 F C 2.746 178.554 175.800 0.013 0.000 1.119 211 F CA 1.058 59.076 58.000 0.029 0.000 1.451 211 F CB -0.925 37.998 39.000 -0.129 0.000 1.091 211 F HN 0.038 nan 8.300 nan 0.000 0.563 212 S N -0.358 115.395 115.700 0.089 0.000 2.406 212 S HA -0.111 4.360 4.470 0.002 0.000 0.228 212 S C 2.025 176.540 174.600 -0.142 0.000 1.020 212 S CA 1.125 59.330 58.200 0.008 0.000 0.965 212 S CB -0.088 63.101 63.200 -0.019 0.000 0.798 212 S HN 0.322 nan 8.310 nan 0.000 0.488 213 E N -0.423 119.549 120.200 -0.381 0.000 2.086 213 E HA -0.041 4.310 4.350 0.002 0.000 0.190 213 E C 1.697 177.930 176.600 -0.611 0.000 0.975 213 E CA 0.650 56.571 56.400 -0.798 0.000 0.813 213 E CB -0.489 28.162 29.700 -1.750 0.000 0.768 213 E HN 0.654 nan 8.360 nan 0.000 0.457 214 Y N 2.403 122.396 120.300 -0.510 0.000 2.128 214 Y HA -0.271 4.280 4.550 0.002 0.000 0.284 214 Y C 2.534 178.480 175.900 0.078 0.000 1.154 214 Y CA 2.222 60.267 58.100 -0.092 0.000 1.149 214 Y CB -0.074 38.270 38.460 -0.194 0.000 0.976 214 Y HN 0.093 nan 8.280 nan 0.000 0.505 215 E N 0.227 120.606 120.200 0.299 0.000 2.113 215 E HA -0.360 3.991 4.350 0.002 0.000 0.210 215 E C 2.092 178.825 176.600 0.222 0.000 1.040 215 E CA 2.322 58.895 56.400 0.289 0.000 0.847 215 E CB -0.164 29.690 29.700 0.257 0.000 0.755 215 E HN 0.468 nan 8.360 nan 0.000 0.459 216 K N 0.023 120.480 120.400 0.095 0.000 2.059 216 K HA -0.189 4.132 4.320 0.002 0.000 0.212 216 K C 2.326 178.969 176.600 0.071 0.000 1.050 216 K CA 1.722 58.052 56.287 0.071 0.000 0.927 216 K CB -0.272 32.206 32.500 -0.037 0.000 0.714 216 K HN 0.274 nan 8.250 nan 0.000 0.447 217 L N 0.804 122.017 121.223 -0.018 0.000 2.131 217 L HA -0.170 4.171 4.340 0.002 0.000 0.210 217 L C 2.157 179.001 176.870 -0.044 0.000 1.092 217 L CA 0.939 55.736 54.840 -0.072 0.000 0.759 217 L CB -0.473 41.444 42.059 -0.236 0.000 0.903 217 L HN 0.198 nan 8.230 nan 0.000 0.435 218 L N -1.050 120.166 121.223 -0.011 0.000 2.456 218 L HA -0.156 4.185 4.340 0.002 0.000 0.224 218 L C 1.854 178.619 176.870 -0.174 0.000 1.148 218 L CA 0.562 55.375 54.840 -0.045 0.000 0.825 218 L CB -0.555 41.516 42.059 0.019 0.000 0.937 218 L HN 0.370 nan 8.230 nan 0.000 0.450 219 H N -1.527 117.563 119.070 0.034 0.000 2.594 219 H HA 0.195 4.752 4.556 0.002 0.000 0.279 219 H C 0.978 176.313 175.328 0.012 0.000 1.042 219 H CA -0.105 55.959 56.048 0.026 0.000 1.177 219 H CB 0.664 30.440 29.762 0.023 0.000 1.524 219 H HN 0.119 nan 8.280 nan 0.000 0.537 220 S N 0.999 116.746 115.700 0.080 0.000 2.552 220 S HA -0.049 4.422 4.470 0.002 0.000 0.289 220 S C 1.318 175.947 174.600 0.048 0.000 1.304 220 S CA -0.195 58.033 58.200 0.046 0.000 1.063 220 S CB 0.818 64.022 63.200 0.006 0.000 0.848 220 S HN 0.420 nan 8.310 nan 0.000 0.499 221 E N 2.302 122.531 120.200 0.048 0.000 2.418 221 E HA -0.055 4.296 4.350 0.002 0.000 0.197 221 E C 0.296 176.929 176.600 0.054 0.000 1.026 221 E CA 0.012 56.443 56.400 0.051 0.000 0.862 221 E CB 0.071 29.797 29.700 0.042 0.000 0.799 221 E HN 0.563 nan 8.360 nan 0.000 0.518 222 N N 0.591 119.316 118.700 0.042 0.000 2.405 222 N HA -0.088 4.653 4.740 0.002 0.000 0.260 222 N C 0.445 175.990 175.510 0.058 0.000 1.152 222 N CA 0.126 53.205 53.050 0.049 0.000 0.948 222 N CB 0.536 39.044 38.487 0.035 0.000 1.111 222 N HN 0.093 nan 8.380 nan 0.000 0.485 223 Y N 4.965 125.244 120.300 -0.034 0.000 2.114 223 Y HA -0.290 4.261 4.550 0.002 0.000 0.282 223 Y C 1.760 177.637 175.900 -0.039 0.000 1.165 223 Y CA 1.939 60.020 58.100 -0.033 0.000 1.148 223 Y CB -0.120 38.313 38.460 -0.046 0.000 0.972 223 Y HN 0.397 nan 8.280 nan 0.000 0.504 224 V N -0.470 119.450 119.914 0.010 0.000 2.307 224 V HA -0.315 3.806 4.120 0.002 0.000 0.245 224 V C 2.312 178.304 176.094 -0.171 0.000 1.045 224 V CA 2.356 64.612 62.300 -0.073 0.000 1.024 224 V CB -1.168 30.698 31.823 0.072 0.000 0.651 224 V HN 0.496 nan 8.190 nan 0.000 0.449 225 T N -0.413 114.068 114.554 -0.122 0.000 2.635 225 T HA -0.302 4.049 4.350 0.002 0.000 0.267 225 T C 1.974 176.564 174.700 -0.183 0.000 1.040 225 T CA 2.145 64.136 62.100 -0.181 0.000 1.156 225 T CB -0.231 68.581 68.868 -0.094 0.000 0.863 225 T HN 0.415 nan 8.240 nan 0.000 0.430 226 K N 0.591 120.903 120.400 -0.146 0.000 1.991 226 K HA -0.123 4.199 4.320 0.002 0.000 0.212 226 K C 2.576 179.093 176.600 -0.138 0.000 1.049 226 K CA 1.398 57.614 56.287 -0.119 0.000 0.932 226 K CB -0.159 32.283 32.500 -0.097 0.000 0.717 226 K HN 0.117 nan 8.250 nan 0.000 0.441 227 R N 0.621 120.961 120.500 -0.267 0.000 2.096 227 R HA -0.207 4.134 4.340 0.002 0.000 0.240 227 R C 2.274 178.514 176.300 -0.100 0.000 1.139 227 R CA 2.108 58.068 56.100 -0.233 0.000 0.952 227 R CB -0.045 29.988 30.300 -0.445 0.000 0.854 227 R HN 0.377 nan 8.270 nan 0.000 0.436 228 Q N -0.854 118.846 119.800 -0.166 0.000 2.137 228 Q HA -0.024 4.317 4.340 0.002 0.000 0.198 228 Q C 2.160 178.206 176.000 0.077 0.000 0.960 228 Q CA 1.461 57.176 55.803 -0.147 0.000 0.847 228 Q CB 0.261 28.672 28.738 -0.545 0.000 0.915 228 Q HN 0.313 nan 8.270 nan 0.000 0.448 229 S N 1.125 116.861 115.700 0.060 0.000 2.399 229 S HA -0.123 4.349 4.470 0.002 0.000 0.231 229 S C 1.758 176.591 174.600 0.388 0.000 1.022 229 S CA 0.752 59.121 58.200 0.281 0.000 0.983 229 S CB -0.092 63.104 63.200 -0.007 0.000 0.803 229 S HN 0.168 nan 8.310 nan 0.000 0.480 230 L N 1.877 123.237 121.223 0.230 0.000 2.068 230 L HA 0.145 4.487 4.340 0.002 0.000 0.204 230 L C 2.200 179.208 176.870 0.230 0.000 1.076 230 L CA 1.715 56.695 54.840 0.233 0.000 0.753 230 L CB -0.760 41.392 42.059 0.154 0.000 0.910 230 L HN 0.121 nan 8.230 nan 0.000 0.439 231 K N -0.845 119.674 120.400 0.198 0.000 2.044 231 K HA -0.252 4.069 4.320 0.002 0.000 0.210 231 K C 2.135 178.860 176.600 0.209 0.000 1.049 231 K CA 2.032 58.433 56.287 0.190 0.000 0.927 231 K CB -0.339 32.260 32.500 0.165 0.000 0.713 231 K HN 0.232 nan 8.250 nan 0.000 0.443 232 L N 1.035 122.432 121.223 0.289 0.000 2.093 232 L HA -0.094 4.247 4.340 0.002 0.000 0.208 232 L C 2.066 179.061 176.870 0.207 0.000 1.085 232 L CA 1.265 56.280 54.840 0.291 0.000 0.755 232 L CB -0.576 41.756 42.059 0.455 0.000 0.904 232 L HN 0.286 nan 8.230 nan 0.000 0.435 233 L N -0.208 121.160 121.223 0.241 0.000 2.042 233 L HA -0.070 4.271 4.340 0.002 0.000 0.210 233 L C 2.288 179.177 176.870 0.031 0.000 1.076 233 L CA 2.150 57.026 54.840 0.061 0.000 0.749 233 L CB -1.355 40.763 42.059 0.098 0.000 0.893 233 L HN 0.308 nan 8.230 nan 0.000 0.432 234 G N -1.378 107.481 108.800 0.099 0.000 2.418 234 G HA2 -0.239 3.722 3.960 0.002 0.000 0.217 234 G HA3 -0.239 3.722 3.960 0.002 0.000 0.217 234 G C 1.453 176.390 174.900 0.061 0.000 1.158 234 G CA 0.764 45.919 45.100 0.092 0.000 0.771 234 G HN 0.520 nan 8.290 nan 0.000 0.545 235 E N -0.011 120.230 120.200 0.068 0.000 2.072 235 E HA -0.014 4.337 4.350 0.002 0.000 0.191 235 E C 2.585 179.205 176.600 0.032 0.000 0.985 235 E CA 0.433 56.864 56.400 0.051 0.000 0.801 235 E CB -0.174 29.563 29.700 0.062 0.000 0.750 235 E HN 0.362 nan 8.360 nan 0.000 0.452 236 L N 0.595 121.829 121.223 0.017 0.000 2.012 236 L HA -0.216 4.125 4.340 0.002 0.000 0.210 236 L C 2.417 179.287 176.870 -0.000 0.000 1.073 236 L CA 1.039 55.876 54.840 -0.004 0.000 0.748 236 L CB -0.380 41.656 42.059 -0.038 0.000 0.891 236 L HN 0.218 nan 8.230 nan 0.000 0.431 237 L N -0.993 120.218 121.223 -0.021 0.000 2.291 237 L HA -0.165 4.176 4.340 0.002 0.000 0.214 237 L C 1.915 178.779 176.870 -0.011 0.000 1.120 237 L CA 0.407 55.222 54.840 -0.041 0.000 0.799 237 L CB -0.072 41.941 42.059 -0.077 0.000 0.925 237 L HN 0.277 nan 8.230 nan 0.000 0.446 238 L N -1.084 120.148 121.223 0.015 0.000 2.640 238 L HA 0.176 4.517 4.340 0.002 0.000 0.230 238 L C 0.631 177.527 176.870 0.044 0.000 1.123 238 L CA 0.528 55.386 54.840 0.029 0.000 0.900 238 L CB -0.334 41.746 42.059 0.034 0.000 1.146 238 L HN 0.041 nan 8.230 nan 0.000 0.484 239 D N -0.022 120.411 120.400 0.055 0.000 2.348 239 D HA 0.013 4.654 4.640 0.002 0.000 0.253 239 D C 1.212 177.564 176.300 0.086 0.000 1.161 239 D CA 0.076 54.127 54.000 0.084 0.000 0.876 239 D CB 1.203 42.072 40.800 0.114 0.000 1.160 239 D HN 0.072 nan 8.370 nan 0.000 0.459 240 R N 2.289 122.805 120.500 0.028 0.000 2.096 240 R HA -0.155 4.186 4.340 0.002 0.000 0.235 240 R C 1.694 177.989 176.300 -0.009 0.000 1.127 240 R CA 1.116 57.208 56.100 -0.013 0.000 0.968 240 R CB -0.255 29.972 30.300 -0.123 0.000 0.861 240 R HN 0.640 nan 8.270 nan 0.000 0.440 241 H N 0.161 119.267 119.070 0.061 0.000 2.426 241 H HA -0.076 4.481 4.556 0.002 0.000 0.298 241 H C 1.068 176.446 175.328 0.084 0.000 1.107 241 H CA 1.289 57.373 56.048 0.061 0.000 1.298 241 H CB -0.031 29.755 29.762 0.041 0.000 1.377 241 H HN 0.155 nan 8.280 nan 0.000 0.519 242 N N 0.234 119.050 118.700 0.194 0.000 2.313 242 N HA -0.031 4.710 4.740 0.002 0.000 0.207 242 N C 0.984 176.565 175.510 0.118 0.000 1.141 242 N CA -0.050 53.081 53.050 0.134 0.000 0.830 242 N CB -0.253 38.285 38.487 0.085 0.000 1.008 242 N HN 0.277 nan 8.380 nan 0.000 0.481 243 F N 2.114 122.068 119.950 0.008 0.000 2.045 243 F HA -0.340 4.189 4.527 0.002 0.000 0.297 243 F C 2.119 177.907 175.800 -0.020 0.000 1.114 243 F CA 1.760 59.750 58.000 -0.017 0.000 1.207 243 F CB -0.613 38.369 39.000 -0.029 0.000 0.964 243 F HN 0.004 nan 8.300 nan 0.000 0.486 244 T N 1.166 115.765 114.554 0.075 0.000 2.720 244 T HA -0.196 4.155 4.350 0.002 0.000 0.268 244 T C 1.877 176.495 174.700 -0.136 0.000 1.037 244 T CA 1.963 64.033 62.100 -0.050 0.000 1.144 244 T CB -0.458 68.454 68.868 0.072 0.000 0.864 244 T HN 0.216 nan 8.240 nan 0.000 0.444 245 I N 1.233 121.782 120.570 -0.035 0.000 2.163 245 I HA -0.190 3.981 4.170 0.002 0.000 0.243 245 I C 2.460 178.553 176.117 -0.041 0.000 1.085 245 I CA 1.369 62.693 61.300 0.039 0.000 1.347 245 I CB -0.534 37.555 38.000 0.149 0.000 1.044 245 I HN 0.293 nan 8.210 nan 0.000 0.408 246 M N 0.483 120.005 119.600 -0.129 0.000 2.065 246 M HA -0.274 4.207 4.480 0.002 0.000 0.259 246 M C 2.563 178.700 176.300 -0.272 0.000 1.071 246 M CA 2.758 57.945 55.300 -0.188 0.000 1.109 246 M CB -0.617 31.847 32.600 -0.227 0.000 1.313 246 M HN 0.449 nan 8.290 nan 0.000 0.408 247 T N -1.399 112.903 114.554 -0.421 0.000 2.849 247 T HA -0.204 4.147 4.350 0.002 0.000 0.270 247 T C 1.812 176.335 174.700 -0.296 0.000 1.066 247 T CA 1.827 63.682 62.100 -0.408 0.000 1.130 247 T CB -0.465 68.103 68.868 -0.501 0.000 0.864 247 T HN 0.580 nan 8.240 nan 0.000 0.481 248 K N -0.773 119.464 120.400 -0.271 0.000 2.044 248 K HA -0.019 4.302 4.320 0.002 0.000 0.204 248 K C 2.160 178.639 176.600 -0.202 0.000 1.049 248 K CA 0.821 56.932 56.287 -0.294 0.000 0.945 248 K CB -0.364 31.825 32.500 -0.518 0.000 0.724 248 K HN 0.442 nan 8.250 nan 0.000 0.440 249 Y N 2.030 122.194 120.300 -0.226 0.000 2.165 249 Y HA -0.206 4.345 4.550 0.002 0.000 0.286 249 Y C 1.737 177.475 175.900 -0.270 0.000 1.155 249 Y CA 1.979 59.957 58.100 -0.203 0.000 1.164 249 Y CB -0.037 38.256 38.460 -0.280 0.000 0.978 249 Y HN 0.171 nan 8.280 nan 0.000 0.513 250 I N -1.375 118.941 120.570 -0.423 0.000 3.646 250 I HA 0.073 4.244 4.170 0.002 0.000 0.301 250 I C 1.431 177.322 176.117 -0.378 0.000 1.276 250 I CA 1.067 61.849 61.300 -0.862 0.000 1.254 250 I CB -0.418 37.012 38.000 -0.951 0.000 1.020 250 I HN 0.249 nan 8.210 nan 0.000 0.473 251 S N -0.132 115.429 115.700 -0.233 0.000 2.539 251 S HA 0.273 4.745 4.470 0.002 0.000 0.221 251 S C 0.464 175.018 174.600 -0.077 0.000 0.987 251 S CA -0.560 57.563 58.200 -0.129 0.000 0.929 251 S CB 0.016 63.128 63.200 -0.147 0.000 0.832 251 S HN 0.281 nan 8.310 nan 0.000 0.492 252 K N 2.525 122.879 120.400 -0.078 0.000 2.367 252 K HA 0.345 4.666 4.320 0.002 0.000 0.263 252 K C -2.331 174.259 176.600 -0.017 0.000 1.000 252 K CA -2.406 53.845 56.287 -0.061 0.000 0.891 252 K CB 1.487 33.928 32.500 -0.098 0.000 1.117 252 K HN -0.042 nan 8.250 nan 0.000 0.443 253 P HA -0.272 nan 4.420 nan 0.000 0.219 253 P C 0.805 178.083 177.300 -0.037 0.000 1.158 253 P CA 1.612 64.701 63.100 -0.019 0.000 0.895 253 P CB 0.361 32.048 31.700 -0.020 0.000 0.792 254 E N -0.530 119.653 120.200 -0.027 0.000 2.085 254 E HA -0.168 4.183 4.350 0.002 0.000 0.194 254 E C 1.781 178.366 176.600 -0.025 0.000 0.994 254 E CA 0.931 57.323 56.400 -0.014 0.000 0.801 254 E CB -0.910 28.797 29.700 0.011 0.000 0.743 254 E HN 0.387 nan 8.360 nan 0.000 0.453 255 N N 1.152 119.813 118.700 -0.065 0.000 2.120 255 N HA -0.133 4.608 4.740 0.002 0.000 0.188 255 N C 1.964 177.367 175.510 -0.180 0.000 1.024 255 N CA 0.585 53.587 53.050 -0.080 0.000 0.852 255 N CB -0.456 37.808 38.487 -0.371 0.000 1.003 255 N HN 0.115 nan 8.380 nan 0.000 0.424 256 L N 1.849 122.886 121.223 -0.309 0.000 2.027 256 L HA -0.074 4.267 4.340 0.002 0.000 0.206 256 L C 1.837 178.520 176.870 -0.312 0.000 1.074 256 L CA 1.723 56.171 54.840 -0.653 0.000 0.745 256 L CB -0.569 41.235 42.059 -0.425 0.000 0.898 256 L HN 0.001 nan 8.230 nan 0.000 0.433 257 K N -0.755 119.550 120.400 -0.159 0.000 2.044 257 K HA -0.229 4.092 4.320 0.002 0.000 0.210 257 K C 2.043 178.594 176.600 -0.082 0.000 1.049 257 K CA 1.788 58.017 56.287 -0.096 0.000 0.927 257 K CB -0.658 31.814 32.500 -0.047 0.000 0.713 257 K HN 0.275 nan 8.250 nan 0.000 0.443 258 L N 1.123 122.314 121.223 -0.054 0.000 1.994 258 L HA -0.164 4.177 4.340 0.002 0.000 0.208 258 L C 2.167 179.012 176.870 -0.041 0.000 1.071 258 L CA 1.739 56.568 54.840 -0.018 0.000 0.745 258 L CB -0.464 41.616 42.059 0.034 0.000 0.892 258 L HN 0.126 nan 8.230 nan 0.000 0.431 259 M N -1.068 118.498 119.600 -0.057 0.000 2.080 259 M HA -0.255 4.227 4.480 0.002 0.000 0.260 259 M C 2.384 178.623 176.300 -0.101 0.000 1.068 259 M CA 1.949 57.233 55.300 -0.028 0.000 1.109 259 M CB -1.240 31.343 32.600 -0.029 0.000 1.342 259 M HN 0.345 nan 8.290 nan 0.000 0.405 260 M N -0.330 119.176 119.600 -0.156 0.000 2.159 260 M HA -0.224 4.257 4.480 0.002 0.000 0.263 260 M C 1.652 177.792 176.300 -0.268 0.000 1.063 260 M CA 1.306 56.435 55.300 -0.286 0.000 1.110 260 M CB -0.596 31.872 32.600 -0.220 0.000 1.374 260 M HN 0.275 nan 8.290 nan 0.000 0.411 261 N N 0.441 119.049 118.700 -0.153 0.000 2.270 261 N HA -0.007 4.734 4.740 0.002 0.000 0.181 261 N C 1.617 177.083 175.510 -0.073 0.000 1.016 261 N CA 1.030 54.016 53.050 -0.106 0.000 0.870 261 N CB -0.253 38.206 38.487 -0.047 0.000 0.979 261 N HN 0.342 nan 8.380 nan 0.000 0.431 262 L N 0.564 121.754 121.223 -0.055 0.000 2.275 262 L HA 0.003 4.344 4.340 0.002 0.000 0.215 262 L C 1.949 178.835 176.870 0.026 0.000 1.119 262 L CA 0.293 55.134 54.840 0.002 0.000 0.790 262 L CB -0.251 41.825 42.059 0.028 0.000 0.919 262 L HN 0.127 nan 8.230 nan 0.000 0.443 263 L N -0.467 120.708 121.223 -0.081 0.000 2.187 263 L HA -0.209 4.132 4.340 0.002 0.000 0.213 263 L C 2.162 179.106 176.870 0.123 0.000 1.100 263 L CA 1.285 56.077 54.840 -0.080 0.000 0.765 263 L CB -0.378 41.370 42.059 -0.518 0.000 0.904 263 L HN 0.267 nan 8.230 nan 0.000 0.437 264 R N -0.727 119.793 120.500 0.033 0.000 2.359 264 R HA 0.069 4.410 4.340 0.002 0.000 0.231 264 R C 0.360 176.740 176.300 0.133 0.000 0.913 264 R CA -0.264 55.913 56.100 0.129 0.000 1.075 264 R CB 0.010 30.334 30.300 0.039 0.000 1.087 264 R HN 0.284 nan 8.270 nan 0.000 0.515 265 D N 1.164 121.641 120.400 0.129 0.000 2.400 265 D HA -0.086 4.555 4.640 0.002 0.000 0.238 265 D C 0.953 177.331 176.300 0.131 0.000 1.157 265 D CA 0.305 54.376 54.000 0.118 0.000 0.889 265 D CB 1.195 42.065 40.800 0.116 0.000 1.199 265 D HN -0.212 nan 8.370 nan 0.000 0.436 266 K N 1.093 121.558 120.400 0.109 0.000 2.107 266 K HA -0.182 4.139 4.320 0.002 0.000 0.211 266 K C 0.558 177.226 176.600 0.113 0.000 1.049 266 K CA 1.046 57.392 56.287 0.098 0.000 0.927 266 K CB -0.342 32.211 32.500 0.087 0.000 0.714 266 K HN 0.211 nan 8.250 nan 0.000 0.452 267 S N -0.519 115.272 115.700 0.153 0.000 2.457 267 S HA 0.247 4.718 4.470 0.002 0.000 0.289 267 S C 0.783 175.486 174.600 0.171 0.000 1.163 267 S CA -0.664 57.645 58.200 0.182 0.000 1.078 267 S CB 1.106 64.501 63.200 0.325 0.000 0.987 267 S HN 0.323 nan 8.310 nan 0.000 0.482 268 R N 3.746 124.319 120.500 0.122 0.000 2.127 268 R HA -0.092 4.249 4.340 0.002 0.000 0.238 268 R C 1.290 177.664 176.300 0.124 0.000 1.134 268 R CA 1.758 57.909 56.100 0.085 0.000 0.975 268 R CB -0.127 30.169 30.300 -0.006 0.000 0.865 268 R HN 0.622 nan 8.270 nan 0.000 0.447 269 N N 0.211 118.997 118.700 0.144 0.000 2.207 269 N HA -0.079 4.662 4.740 0.002 0.000 0.182 269 N C 1.795 177.435 175.510 0.216 0.000 1.020 269 N CA 1.080 54.225 53.050 0.158 0.000 0.858 269 N CB -0.062 38.509 38.487 0.141 0.000 0.991 269 N HN 0.238 nan 8.380 nan 0.000 0.427 270 I N 2.040 122.711 120.570 0.169 0.000 2.179 270 I HA -0.322 3.849 4.170 0.002 0.000 0.242 270 I C 2.632 178.891 176.117 0.237 0.000 1.088 270 I CA 1.132 62.519 61.300 0.144 0.000 1.357 270 I CB -0.305 37.742 38.000 0.080 0.000 1.051 270 I HN 0.242 nan 8.210 nan 0.000 0.409 271 Q N 0.449 120.421 119.800 0.287 0.000 2.096 271 Q HA -0.278 4.063 4.340 0.002 0.000 0.204 271 Q C 2.309 178.643 176.000 0.558 0.000 0.982 271 Q CA 1.904 57.940 55.803 0.388 0.000 0.850 271 Q CB -0.972 28.041 28.738 0.459 0.000 0.901 271 Q HN 0.454 nan 8.270 nan 0.000 0.422 272 F N 2.356 122.524 119.950 0.364 0.000 2.091 272 F HA -0.224 4.304 4.527 0.002 0.000 0.299 272 F C 2.103 178.173 175.800 0.450 0.000 1.103 272 F CA 1.966 60.178 58.000 0.353 0.000 1.228 272 F CB -0.030 39.029 39.000 0.098 0.000 0.984 272 F HN 0.007 nan 8.300 nan 0.000 0.477 273 E N 0.638 121.081 120.200 0.405 0.000 2.051 273 E HA -0.200 4.151 4.350 0.002 0.000 0.192 273 E C 2.462 179.218 176.600 0.260 0.000 0.991 273 E CA 1.291 57.868 56.400 0.294 0.000 0.799 273 E CB -1.201 28.649 29.700 0.250 0.000 0.748 273 E HN 0.480 nan 8.360 nan 0.000 0.449 274 A N 0.930 123.899 122.820 0.248 0.000 1.908 274 A HA -0.207 4.114 4.320 0.002 0.000 0.218 274 A C 2.159 179.876 177.584 0.221 0.000 1.181 274 A CA 1.533 53.696 52.037 0.209 0.000 0.627 274 A CB -0.999 18.089 19.000 0.147 0.000 0.818 274 A HN 0.302 nan 8.150 nan 0.000 0.445 275 F N 0.362 120.359 119.950 0.078 0.000 2.115 275 F HA -0.285 4.243 4.527 0.002 0.000 0.300 275 F C 2.339 178.129 175.800 -0.016 0.000 1.092 275 F CA 2.393 60.403 58.000 0.016 0.000 1.245 275 F CB -0.233 38.822 39.000 0.092 0.000 0.995 275 F HN 0.407 nan 8.300 nan 0.000 0.481 276 H N -1.144 118.003 119.070 0.129 0.000 2.529 276 H HA 0.058 4.615 4.556 0.002 0.000 0.277 276 H C 2.303 177.665 175.328 0.058 0.000 0.999 276 H CA 1.328 57.394 56.048 0.030 0.000 1.256 276 H CB -0.053 29.714 29.762 0.009 0.000 1.402 276 H HN 0.267 nan 8.280 nan 0.000 0.566 277 V N 0.203 120.244 119.914 0.212 0.000 2.426 277 V HA -0.152 3.969 4.120 0.002 0.000 0.242 277 V C 2.196 178.482 176.094 0.319 0.000 1.036 277 V CA 0.854 63.309 62.300 0.259 0.000 1.044 277 V CB -0.719 31.295 31.823 0.319 0.000 0.688 277 V HN 0.182 nan 8.190 nan 0.000 0.462 278 F N 2.812 122.818 119.950 0.093 0.000 2.115 278 F HA -0.322 4.206 4.527 0.002 0.000 0.300 278 F C 2.529 178.326 175.800 -0.005 0.000 1.092 278 F CA 2.516 60.520 58.000 0.006 0.000 1.245 278 F CB -0.308 38.586 39.000 -0.177 0.000 0.995 278 F HN 0.225 nan 8.300 nan 0.000 0.481 279 K N -0.274 120.026 120.400 -0.167 0.000 2.160 279 K HA -0.163 4.158 4.320 0.002 0.000 0.206 279 K C 1.694 178.227 176.600 -0.112 0.000 1.047 279 K CA 2.008 58.166 56.287 -0.216 0.000 0.930 279 K CB -1.139 31.226 32.500 -0.225 0.000 0.720 279 K HN 0.308 nan 8.250 nan 0.000 0.450 280 V N 0.861 120.752 119.914 -0.038 0.000 2.358 280 V HA -0.182 3.939 4.120 0.002 0.000 0.246 280 V C 2.118 178.133 176.094 -0.133 0.000 1.047 280 V CA 1.578 63.841 62.300 -0.062 0.000 1.035 280 V CB -0.746 31.035 31.823 -0.070 0.000 0.658 280 V HN 0.179 nan 8.190 nan 0.000 0.452 281 F N 0.289 120.096 119.950 -0.239 0.000 2.091 281 F HA -0.214 4.314 4.527 0.002 0.000 0.299 281 F C 2.363 177.977 175.800 -0.309 0.000 1.103 281 F CA 2.018 59.848 58.000 -0.282 0.000 1.228 281 F CB -0.963 37.808 39.000 -0.381 0.000 0.984 281 F HN -0.053 nan 8.300 nan 0.000 0.477 282 V N -0.416 119.358 119.914 -0.234 0.000 2.379 282 V HA -0.219 3.902 4.120 0.002 0.000 0.245 282 V C 2.468 178.494 176.094 -0.114 0.000 1.044 282 V CA 1.609 63.773 62.300 -0.226 0.000 1.036 282 V CB -1.299 30.340 31.823 -0.307 0.000 0.664 282 V HN 0.357 nan 8.190 nan 0.000 0.453 283 A N 0.235 123.022 122.820 -0.055 0.000 2.121 283 A HA -0.113 4.208 4.320 0.002 0.000 0.218 283 A C 1.332 178.917 177.584 0.002 0.000 1.154 283 A CA 0.644 52.701 52.037 0.033 0.000 0.679 283 A CB -0.807 18.277 19.000 0.139 0.000 0.795 283 A HN 0.556 nan 8.150 nan 0.000 0.458 284 N N 0.934 119.605 118.700 -0.047 0.000 2.365 284 N HA 0.017 4.758 4.740 0.002 0.000 0.265 284 N C -1.340 174.150 175.510 -0.034 0.000 1.288 284 N CA -1.354 51.662 53.050 -0.056 0.000 0.869 284 N CB 0.937 39.362 38.487 -0.104 0.000 1.071 284 N HN 0.144 nan 8.380 nan 0.000 0.480 285 P HA -0.041 nan 4.420 nan 0.000 0.222 285 P C -0.616 176.674 177.300 -0.017 0.000 1.153 285 P CA 1.050 64.146 63.100 -0.007 0.000 0.798 285 P CB 0.279 31.986 31.700 0.013 0.000 0.796 286 N N 0.003 118.687 118.700 -0.026 0.000 2.761 286 N HA 0.138 4.879 4.740 0.002 0.000 0.317 286 N C -0.480 175.000 175.510 -0.049 0.000 1.546 286 N CA -0.331 52.700 53.050 -0.031 0.000 1.015 286 N CB 0.208 38.682 38.487 -0.022 0.000 1.343 286 N HN 0.036 nan 8.380 nan 0.000 0.504 287 K N 0.751 121.123 120.400 -0.047 0.000 2.436 287 K HA 0.049 4.370 4.320 0.002 0.000 0.275 287 K C 0.853 177.429 176.600 -0.041 0.000 0.999 287 K CA 0.049 56.307 56.287 -0.048 0.000 0.980 287 K CB 0.357 32.835 32.500 -0.037 0.000 0.919 287 K HN 0.270 nan 8.250 nan 0.000 0.484 288 T N -0.190 114.338 114.554 -0.044 0.000 2.828 288 T HA 0.027 4.378 4.350 0.002 0.000 0.290 288 T C 1.154 175.837 174.700 -0.028 0.000 1.019 288 T CA -0.749 61.328 62.100 -0.039 0.000 1.031 288 T CB 1.116 69.956 68.868 -0.046 0.000 1.001 288 T HN 0.385 nan 8.240 nan 0.000 0.531 289 Q N 1.074 120.859 119.800 -0.025 0.000 2.077 289 Q HA 0.017 4.359 4.340 0.002 0.000 0.206 289 Q C -0.485 175.504 176.000 -0.018 0.000 0.989 289 Q CA 1.812 57.603 55.803 -0.021 0.000 0.853 289 Q CB -1.827 26.900 28.738 -0.019 0.000 0.907 289 Q HN 0.649 nan 8.270 nan 0.000 0.418 290 P HA -0.069 nan 4.420 nan 0.000 0.217 290 P C 1.092 178.385 177.300 -0.013 0.000 1.151 290 P CA 0.776 63.866 63.100 -0.016 0.000 0.828 290 P CB 0.007 31.697 31.700 -0.018 0.000 0.788 291 I N -0.790 119.775 120.570 -0.007 0.000 2.142 291 I HA -0.193 3.978 4.170 0.002 0.000 0.240 291 I C 2.234 178.348 176.117 -0.005 0.000 1.078 291 I CA 1.314 62.618 61.300 0.007 0.000 1.343 291 I CB -1.503 36.518 38.000 0.035 0.000 1.046 291 I HN -0.014 nan 8.210 nan 0.000 0.405 292 L N 1.476 122.692 121.223 -0.012 0.000 1.990 292 L HA -0.266 4.075 4.340 0.002 0.000 0.213 292 L C 2.101 178.963 176.870 -0.014 0.000 1.072 292 L CA 2.068 56.899 54.840 -0.016 0.000 0.755 292 L CB -1.222 40.826 42.059 -0.018 0.000 0.889 292 L HN 0.199 nan 8.230 nan 0.000 0.432 293 D N -0.430 119.962 120.400 -0.014 0.000 2.116 293 D HA -0.226 4.415 4.640 0.002 0.000 0.193 293 D C 2.342 178.634 176.300 -0.013 0.000 0.998 293 D CA 1.906 55.898 54.000 -0.013 0.000 0.836 293 D CB -0.233 40.559 40.800 -0.014 0.000 0.951 293 D HN 0.451 nan 8.370 nan 0.000 0.449 294 I N 0.307 120.867 120.570 -0.016 0.000 2.163 294 I HA -0.266 3.905 4.170 0.002 0.000 0.243 294 I C 2.355 178.465 176.117 -0.011 0.000 1.085 294 I CA 0.796 62.084 61.300 -0.019 0.000 1.347 294 I CB -0.188 37.795 38.000 -0.029 0.000 1.044 294 I HN 0.017 nan 8.210 nan 0.000 0.408 295 L N -0.487 120.733 121.223 -0.006 0.000 2.046 295 L HA -0.236 4.105 4.340 0.002 0.000 0.208 295 L C 2.506 179.379 176.870 0.005 0.000 1.077 295 L CA 0.862 55.707 54.840 0.009 0.000 0.747 295 L CB -0.538 41.521 42.059 -0.000 0.000 0.896 295 L HN 0.243 nan 8.230 nan 0.000 0.432 296 L N 0.209 121.430 121.223 -0.004 0.000 1.994 296 L HA -0.224 4.117 4.340 0.002 0.000 0.208 296 L C 2.549 179.417 176.870 -0.004 0.000 1.071 296 L CA 1.723 56.560 54.840 -0.004 0.000 0.745 296 L CB -0.968 41.087 42.059 -0.007 0.000 0.892 296 L HN 0.191 nan 8.230 nan 0.000 0.431 297 K N -0.593 119.803 120.400 -0.007 0.000 2.160 297 K HA -0.157 4.164 4.320 0.002 0.000 0.206 297 K C 1.234 177.829 176.600 -0.008 0.000 1.047 297 K CA 1.445 57.727 56.287 -0.008 0.000 0.930 297 K CB 0.050 32.543 32.500 -0.013 0.000 0.720 297 K HN 0.408 nan 8.250 nan 0.000 0.450 298 N N -0.009 118.686 118.700 -0.008 0.000 2.203 298 N HA -0.049 4.692 4.740 0.002 0.000 0.207 298 N C 0.928 176.441 175.510 0.004 0.000 1.130 298 N CA -0.029 53.014 53.050 -0.011 0.000 0.861 298 N CB 0.643 39.113 38.487 -0.029 0.000 1.005 298 N HN 0.309 nan 8.380 nan 0.000 0.507 299 Q N 1.656 121.462 119.800 0.010 0.000 2.029 299 Q HA -0.215 4.126 4.340 0.002 0.000 0.209 299 Q C 1.968 177.983 176.000 0.025 0.000 0.999 299 Q CA 2.422 58.236 55.803 0.019 0.000 0.857 299 Q CB -0.013 28.732 28.738 0.011 0.000 0.926 299 Q HN 0.353 nan 8.270 nan 0.000 0.415 300 A N 0.725 123.557 122.820 0.020 0.000 1.877 300 A HA -0.221 4.100 4.320 0.002 0.000 0.216 300 A C 1.977 179.583 177.584 0.038 0.000 1.186 300 A CA 1.829 53.881 52.037 0.026 0.000 0.620 300 A CB -0.496 18.515 19.000 0.020 0.000 0.822 300 A HN 0.375 nan 8.150 nan 0.000 0.443 301 K N -0.503 119.916 120.400 0.031 0.000 2.063 301 K HA -0.077 4.244 4.320 0.002 0.000 0.208 301 K C 1.918 178.560 176.600 0.070 0.000 1.048 301 K CA 1.360 57.673 56.287 0.043 0.000 0.928 301 K CB -0.408 32.099 32.500 0.012 0.000 0.713 301 K HN 0.471 nan 8.250 nan 0.000 0.442 302 L N 0.823 122.072 121.223 0.044 0.000 2.046 302 L HA -0.181 4.160 4.340 0.002 0.000 0.208 302 L C 2.363 179.303 176.870 0.117 0.000 1.077 302 L CA 1.092 55.968 54.840 0.060 0.000 0.747 302 L CB -0.336 41.757 42.059 0.056 0.000 0.896 302 L HN 0.169 nan 8.230 nan 0.000 0.432 303 I N -0.398 120.223 120.570 0.086 0.000 2.226 303 I HA -0.322 3.849 4.170 0.002 0.000 0.245 303 I C 2.580 178.748 176.117 0.085 0.000 1.100 303 I CA 1.457 62.803 61.300 0.078 0.000 1.374 303 I CB -0.308 37.722 38.000 0.050 0.000 1.057 303 I HN 0.342 nan 8.210 nan 0.000 0.413 304 E N 0.860 121.112 120.200 0.088 0.000 2.047 304 E HA -0.253 4.098 4.350 0.002 0.000 0.191 304 E C 2.195 178.857 176.600 0.103 0.000 0.987 304 E CA 1.248 57.697 56.400 0.080 0.000 0.799 304 E CB -0.102 29.641 29.700 0.072 0.000 0.752 304 E HN 0.376 nan 8.360 nan 0.000 0.449 305 F N 1.286 121.238 119.950 0.005 0.000 2.026 305 F HA -0.212 4.316 4.527 0.002 0.000 0.296 305 F C 2.035 177.859 175.800 0.039 0.000 1.133 305 F CA 1.663 59.664 58.000 0.002 0.000 1.188 305 F CB -0.330 38.630 39.000 -0.067 0.000 0.968 305 F HN -0.007 nan 8.300 nan 0.000 0.476 306 L N -0.349 121.015 121.223 0.235 0.000 2.081 306 L HA -0.291 4.051 4.340 0.002 0.000 0.212 306 L C 2.452 179.377 176.870 0.092 0.000 1.080 306 L CA 1.570 56.518 54.840 0.179 0.000 0.754 306 L CB -0.968 41.217 42.059 0.210 0.000 0.893 306 L HN 0.136 nan 8.230 nan 0.000 0.433 307 S N -0.480 115.251 115.700 0.052 0.000 2.399 307 S HA -0.100 4.371 4.470 0.002 0.000 0.231 307 S C 1.770 176.360 174.600 -0.016 0.000 1.022 307 S CA 1.043 59.254 58.200 0.019 0.000 0.983 307 S CB -0.055 63.157 63.200 0.021 0.000 0.803 307 S HN 0.375 nan 8.310 nan 0.000 0.480 308 K N 0.593 120.960 120.400 -0.054 0.000 2.379 308 K HA 0.180 4.501 4.320 0.002 0.000 0.194 308 K C 0.160 176.698 176.600 -0.103 0.000 1.031 308 K CA -0.237 55.999 56.287 -0.085 0.000 1.037 308 K CB -0.351 32.085 32.500 -0.106 0.000 0.824 308 K HN 0.346 nan 8.250 nan 0.000 0.516 309 F N 4.172 123.935 119.950 -0.311 0.000 2.519 309 F HA -0.088 4.440 4.527 0.002 0.000 0.381 309 F C 0.431 176.180 175.800 -0.086 0.000 1.076 309 F CA 0.491 58.299 58.000 -0.320 0.000 1.095 309 F CB -0.523 38.319 39.000 -0.263 0.000 1.046 309 F HN 0.234 nan 8.300 nan 0.000 0.559 310 Q N 3.387 122.933 119.800 -0.424 0.000 2.451 310 Q HA -0.338 4.003 4.340 0.002 0.000 0.305 310 Q C 0.687 176.604 176.000 -0.139 0.000 1.345 310 Q CA 0.609 56.189 55.803 -0.372 0.000 0.854 310 Q CB -1.014 27.334 28.738 -0.650 0.000 1.162 310 Q HN 0.692 nan 8.270 nan 0.000 0.440 311 N N 1.189 119.830 118.700 -0.099 0.000 2.651 311 N HA -0.108 4.633 4.740 0.002 0.000 0.193 311 N C -0.421 175.068 175.510 -0.035 0.000 1.149 311 N CA 1.544 54.566 53.050 -0.047 0.000 0.933 311 N CB 0.010 38.469 38.487 -0.046 0.000 0.974 311 N HN 0.549 nan 8.380 nan 0.000 0.448 312 D N -0.804 119.561 120.400 -0.058 0.000 2.483 312 D HA 0.263 4.904 4.640 0.002 0.000 0.281 312 D C 0.261 176.517 176.300 -0.073 0.000 1.174 312 D CA -0.608 53.357 54.000 -0.059 0.000 0.938 312 D CB 0.824 41.582 40.800 -0.069 0.000 1.002 312 D HN -0.213 nan 8.370 nan 0.000 0.501 316 D N 2.159 122.624 120.400 0.107 0.000 2.154 316 D HA -0.065 4.576 4.640 0.002 0.000 0.211 316 D C 0.993 177.365 176.300 0.121 0.000 0.977 316 D CA 1.939 56.009 54.000 0.117 0.000 0.869 316 D CB 0.493 41.410 40.800 0.194 0.000 1.022 316 D HN 0.625 nan 8.370 nan 0.000 0.461 317 E N -1.586 118.705 120.200 0.152 0.000 3.464 317 E HA -0.244 4.107 4.350 0.002 0.000 0.133 317 E C 1.426 178.112 176.600 0.143 0.000 0.741 317 E CA 0.782 57.252 56.400 0.117 0.000 2.992 317 E CB -1.389 28.362 29.700 0.086 0.000 1.265 317 E HN 0.191 nan 8.360 nan 0.000 0.737 318 Q N 0.282 120.187 119.800 0.174 0.000 2.084 318 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 318 Q C 2.065 178.238 176.000 0.288 0.000 0.978 318 Q CA 2.155 58.077 55.803 0.200 0.000 0.844 318 Q CB -0.239 28.616 28.738 0.195 0.000 0.898 318 Q HN 0.382 nan 8.270 nan 0.000 0.426 319 F N 1.518 121.576 119.950 0.181 0.000 2.102 319 F HA -0.191 4.337 4.527 0.002 0.000 0.298 319 F C 1.741 177.627 175.800 0.143 0.000 1.105 319 F CA 1.588 59.709 58.000 0.202 0.000 1.239 319 F CB -0.417 38.698 39.000 0.192 0.000 0.991 319 F HN 0.170 nan 8.300 nan 0.000 0.474 320 N N 0.722 119.427 118.700 0.008 0.000 2.205 320 N HA -0.177 4.564 4.740 0.002 0.000 0.186 320 N C 1.428 176.924 175.510 -0.024 0.000 1.015 320 N CA 1.596 54.593 53.050 -0.088 0.000 0.862 320 N CB -0.617 37.876 38.487 0.010 0.000 0.986 320 N HN 0.361 nan 8.380 nan 0.000 0.429 321 D N 0.755 121.191 120.400 0.059 0.000 2.183 321 D HA -0.063 4.578 4.640 0.002 0.000 0.203 321 D C 1.682 178.068 176.300 0.144 0.000 0.969 321 D CA 0.684 54.741 54.000 0.096 0.000 0.842 321 D CB -0.040 40.820 40.800 0.099 0.000 0.957 321 D HN 0.433 nan 8.370 nan 0.000 0.484 322 E N 0.647 120.947 120.200 0.166 0.000 2.072 322 E HA -0.094 4.257 4.350 0.002 0.000 0.191 322 E C 2.020 178.819 176.600 0.331 0.000 0.985 322 E CA 0.726 57.298 56.400 0.285 0.000 0.801 322 E CB 0.145 30.107 29.700 0.437 0.000 0.750 322 E HN 0.198 nan 8.360 nan 0.000 0.452 323 K N 0.285 120.762 120.400 0.129 0.000 2.002 323 K HA -0.120 4.202 4.320 0.002 0.000 0.209 323 K C 2.363 179.047 176.600 0.140 0.000 1.048 323 K CA 1.648 58.014 56.287 0.131 0.000 0.930 323 K CB -0.367 32.049 32.500 -0.141 0.000 0.714 323 K HN 0.071 nan 8.250 nan 0.000 0.438 324 T N 0.930 115.540 114.554 0.094 0.000 2.607 324 T HA -0.252 4.099 4.350 0.002 0.000 0.267 324 T C 1.665 176.447 174.700 0.137 0.000 1.049 324 T CA 1.901 64.060 62.100 0.097 0.000 1.162 324 T CB -0.596 68.322 68.868 0.084 0.000 0.863 324 T HN 0.332 nan 8.240 nan 0.000 0.424 325 Y N 1.413 121.751 120.300 0.063 0.000 2.151 325 Y HA -0.157 4.394 4.550 0.002 0.000 0.284 325 Y C 2.104 178.041 175.900 0.061 0.000 1.166 325 Y CA 1.251 59.386 58.100 0.060 0.000 1.163 325 Y CB -0.542 37.957 38.460 0.066 0.000 0.974 325 Y HN 0.141 nan 8.280 nan 0.000 0.511 326 L N -1.003 120.271 121.223 0.085 0.000 2.017 326 L HA -0.230 4.112 4.340 0.002 0.000 0.208 326 L C 2.414 179.272 176.870 -0.021 0.000 1.073 326 L CA 1.285 56.120 54.840 -0.008 0.000 0.745 326 L CB -0.606 41.559 42.059 0.177 0.000 0.894 326 L HN 0.150 nan 8.230 nan 0.000 0.432 327 V N -0.335 119.606 119.914 0.044 0.000 2.332 327 V HA -0.328 3.793 4.120 0.002 0.000 0.248 327 V C 2.594 178.678 176.094 -0.017 0.000 1.055 327 V CA 1.673 63.995 62.300 0.036 0.000 1.038 327 V CB -0.633 31.220 31.823 0.050 0.000 0.651 327 V HN 0.403 nan 8.190 nan 0.000 0.450 328 K N -0.503 119.865 120.400 -0.054 0.000 2.025 328 K HA -0.167 4.154 4.320 0.002 0.000 0.207 328 K C 2.348 178.869 176.600 -0.131 0.000 1.049 328 K CA 1.288 57.528 56.287 -0.078 0.000 0.933 328 K CB -0.225 32.230 32.500 -0.075 0.000 0.714 328 K HN 0.409 nan 8.250 nan 0.000 0.438 329 Q N 0.713 120.366 119.800 -0.244 0.000 2.045 329 Q HA -0.181 4.160 4.340 0.002 0.000 0.206 329 Q C 2.129 178.055 176.000 -0.123 0.000 0.991 329 Q CA 1.261 56.913 55.803 -0.252 0.000 0.851 329 Q CB -0.371 28.136 28.738 -0.384 0.000 0.911 329 Q HN 0.314 nan 8.270 nan 0.000 0.418 330 I N 0.545 121.070 120.570 -0.075 0.000 2.163 330 I HA -0.260 3.911 4.170 0.002 0.000 0.243 330 I C 2.349 178.455 176.117 -0.020 0.000 1.085 330 I CA 1.353 62.640 61.300 -0.022 0.000 1.347 330 I CB -1.071 36.948 38.000 0.030 0.000 1.044 330 I HN 0.242 nan 8.210 nan 0.000 0.408 331 R N 0.600 121.088 120.500 -0.021 0.000 2.120 331 R HA -0.158 4.183 4.340 0.002 0.000 0.234 331 R C 1.195 177.483 176.300 -0.021 0.000 1.123 331 R CA 1.252 57.344 56.100 -0.014 0.000 0.975 331 R CB -0.223 30.070 30.300 -0.011 0.000 0.866 331 R HN 0.404 nan 8.270 nan 0.000 0.446 332 D N 0.442 120.821 120.400 -0.036 0.000 2.336 332 D HA 0.057 4.698 4.640 0.002 0.000 0.229 332 D C 0.220 176.502 176.300 -0.031 0.000 1.061 332 D CA 0.324 54.304 54.000 -0.034 0.000 0.875 332 D CB 0.106 40.879 40.800 -0.045 0.000 0.904 332 D HN 0.128 nan 8.370 nan 0.000 0.525 333 L N 0.771 121.977 121.223 -0.029 0.000 2.380 333 L HA 0.209 4.550 4.340 0.002 0.000 0.273 333 L C 0.879 177.739 176.870 -0.017 0.000 1.138 333 L CA 0.513 55.337 54.840 -0.025 0.000 0.832 333 L CB 0.791 42.837 42.059 -0.023 0.000 1.124 333 L HN -0.245 nan 8.230 nan 0.000 0.454 334 K N 2.483 122.873 120.400 -0.017 0.000 2.234 334 K HA 0.570 4.892 4.320 0.002 0.000 0.263 334 K C -1.147 175.445 176.600 -0.013 0.000 1.006 334 K CA -1.071 55.209 56.287 -0.013 0.000 0.854 334 K CB 1.946 34.439 32.500 -0.012 0.000 1.497 334 K HN 0.426 nan 8.250 nan 0.000 0.417 335 R N 1.730 122.223 120.500 -0.011 0.000 2.637 335 R HA 0.429 4.770 4.340 0.002 0.000 0.291 335 R C -1.971 174.322 176.300 -0.011 0.000 0.963 335 R CA -1.573 54.520 56.100 -0.011 0.000 0.901 335 R CB 1.050 31.344 30.300 -0.010 0.000 1.160 335 R HN 0.569 nan 8.270 nan 0.000 0.457 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 336 P CB 0.000 31.693 31.700 -0.012 0.000 0.726