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 1u0k_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRRYWQLDVF AERPLTGNGL AVFDDASALD DAAXQAWTRE LRQFESIFLL DATA SEQUENCE PGDDPRAFRA RIFTLEEELP FAGHPLLGAA ALLHHLRGGD NEQHWTLHLA DATA SEQUENCE SKSVALRSVR AGSGFYAEXD QGRAEFGATP DAGTCRWFAE AFSLSANDLS DATA SEQUENCE GHPPRVVSTG LPYLLLPVTA EALGRARQVN DLQEALDKLG AAFVYLLDVD DATA SEQUENCE GREGRTWDNL GLVEDVATGS AAGPVAAYLV EYGLAARGEP FVLHQGRFLE DATA SEQUENCE RPSRLDVQVA TDGSVRVGGH VQLLARAELL TSA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 R N 2.198 122.692 120.500 -0.011 0.000 2.750 3 R HA 0.799 5.131 4.340 -0.014 0.000 0.281 3 R C -0.645 175.595 176.300 -0.100 0.000 0.972 3 R CA -0.858 55.237 56.100 -0.007 0.000 0.912 3 R CB 1.959 32.279 30.300 0.035 0.000 1.187 3 R HN 0.609 nan 8.270 nan 0.000 0.464 4 R N 1.068 121.486 120.500 -0.137 0.000 2.771 4 R HA 0.418 4.749 4.340 -0.014 0.000 0.274 4 R C -1.378 174.662 176.300 -0.434 0.000 0.987 4 R CA -1.000 54.875 56.100 -0.375 0.000 0.908 4 R CB 1.750 31.773 30.300 -0.461 0.000 1.213 4 R HN 0.623 nan 8.270 nan 0.000 0.468 5 Y N -1.320 118.515 120.300 -0.774 0.000 2.633 5 Y HA 0.820 5.362 4.550 -0.014 0.000 0.339 5 Y C -1.544 173.922 175.900 -0.723 0.000 1.045 5 Y CA -1.569 55.991 58.100 -0.901 0.000 1.098 5 Y CB 1.234 38.678 38.460 -1.693 0.000 1.296 5 Y HN 0.510 nan 8.280 nan 0.000 0.494 6 W N 0.970 122.130 121.300 -0.233 0.000 2.883 6 W HA 0.552 5.204 4.660 -0.014 0.000 0.335 6 W C -1.098 175.387 176.519 -0.056 0.000 1.083 6 W CA -0.709 56.527 57.345 -0.181 0.000 1.233 6 W CB 2.018 31.363 29.460 -0.190 0.000 1.412 6 W HN 0.523 nan 8.180 nan 0.000 0.490 7 Q N 2.308 122.208 119.800 0.167 0.000 2.303 7 Q HA 0.683 5.014 4.340 -0.014 0.000 0.257 7 Q C -1.668 174.384 176.000 0.087 0.000 0.941 7 Q CA -0.129 55.748 55.803 0.123 0.000 0.931 7 Q CB 0.852 29.652 28.738 0.104 0.000 1.215 7 Q HN 0.480 nan 8.270 nan 0.000 0.437 8 L N 2.670 123.925 121.223 0.053 0.000 2.333 8 L HA 0.593 4.924 4.340 -0.014 0.000 0.263 8 L C -0.854 176.028 176.870 0.019 0.000 1.014 8 L CA -0.561 54.288 54.840 0.014 0.000 0.820 8 L CB 2.302 44.336 42.059 -0.043 0.000 1.352 8 L HN 0.604 nan 8.230 nan 0.000 0.421 9 D N 0.605 121.010 120.400 0.009 0.000 2.375 9 D HA 0.579 5.210 4.640 -0.014 0.000 0.247 9 D C -0.927 175.361 176.300 -0.021 0.000 1.061 9 D CA -0.136 53.873 54.000 0.015 0.000 0.834 9 D CB 2.441 43.258 40.800 0.027 0.000 1.247 9 D HN 0.070 nan 8.370 nan 0.000 0.489 10 V N 2.652 122.541 119.914 -0.041 0.000 2.581 10 V HA 0.390 4.501 4.120 -0.014 0.000 0.303 10 V C 0.133 176.140 176.094 -0.145 0.000 1.041 10 V CA -0.781 61.399 62.300 -0.201 0.000 0.907 10 V CB 0.862 32.521 31.823 -0.273 0.000 0.994 10 V HN 0.696 nan 8.190 nan 0.000 0.442 11 F N 1.112 121.048 119.950 -0.023 0.000 3.040 11 F HA -0.148 4.370 4.527 -0.014 0.000 0.298 11 F C 0.432 176.244 175.800 0.021 0.000 0.948 11 F CA 0.593 58.582 58.000 -0.017 0.000 1.022 11 F CB -1.101 37.854 39.000 -0.074 0.000 1.023 11 F HN 0.701 nan 8.300 nan 0.000 0.742 12 A N 0.231 123.148 122.820 0.161 0.000 2.414 12 A HA 0.609 4.920 4.320 -0.014 0.000 0.286 12 A C 0.602 178.241 177.584 0.090 0.000 1.073 12 A CA -0.667 51.433 52.037 0.104 0.000 0.727 12 A CB 1.039 20.074 19.000 0.060 0.000 1.215 12 A HN 0.394 nan 8.150 nan 0.000 0.430 13 E N 1.071 121.287 120.200 0.026 0.000 2.385 13 E HA 0.047 4.388 4.350 -0.014 0.000 0.194 13 E C 0.289 176.848 176.600 -0.069 0.000 1.013 13 E CA 0.552 56.894 56.400 -0.098 0.000 0.866 13 E CB 0.409 29.994 29.700 -0.193 0.000 0.832 13 E HN 0.613 nan 8.360 nan 0.000 0.500 14 R N 0.864 121.348 120.500 -0.026 0.000 2.837 14 R HA 0.329 4.661 4.340 -0.014 0.000 0.271 14 R C -2.690 173.609 176.300 -0.003 0.000 0.993 14 R CA -2.253 53.834 56.100 -0.021 0.000 0.931 14 R CB 1.587 31.874 30.300 -0.022 0.000 1.206 14 R HN -0.115 nan 8.270 nan 0.000 0.474 15 P HA 0.051 nan 4.420 nan 0.000 0.270 15 P C 0.022 177.328 177.300 0.009 0.000 1.223 15 P CA 0.066 63.169 63.100 0.006 0.000 0.785 15 P CB 0.518 32.220 31.700 0.002 0.000 0.923 16 L N -2.257 118.976 121.223 0.017 0.000 3.865 16 L HA -0.218 4.114 4.340 -0.014 0.000 0.408 16 L C 0.627 177.508 176.870 0.019 0.000 1.209 16 L CA 0.958 55.810 54.840 0.020 0.000 0.940 16 L CB -2.893 39.175 42.059 0.015 0.000 1.971 16 L HN 0.658 nan 8.230 nan 0.000 0.899 17 T N -3.819 110.749 114.554 0.022 0.000 2.831 17 T HA 0.832 5.173 4.350 -0.014 0.000 0.287 17 T C 0.681 175.403 174.700 0.036 0.000 1.070 17 T CA 0.130 62.244 62.100 0.023 0.000 1.010 17 T CB 2.513 71.393 68.868 0.019 0.000 1.264 17 T HN 1.312 nan 8.240 nan 0.000 0.532 18 G N 1.363 110.187 108.800 0.041 0.000 2.569 18 G HA2 -0.168 3.783 3.960 -0.014 0.000 0.259 18 G HA3 -0.168 3.783 3.960 -0.014 0.000 0.259 18 G C -0.452 174.476 174.900 0.048 0.000 1.263 18 G CA 0.016 45.154 45.100 0.064 0.000 0.928 18 G HN 1.070 nan 8.290 nan 0.000 0.572 19 N N 1.429 120.166 118.700 0.062 0.000 2.437 19 N HA 0.550 5.281 4.740 -0.014 0.000 0.259 19 N C 0.666 176.228 175.510 0.087 0.000 0.983 19 N CA 0.668 53.748 53.050 0.049 0.000 0.937 19 N CB 0.808 39.286 38.487 -0.015 0.000 1.122 19 N HN 1.097 nan 8.380 nan 0.000 0.499 20 G N 1.972 110.830 108.800 0.096 0.000 2.491 20 G HA2 0.423 4.375 3.960 -0.014 0.000 0.242 20 G HA3 0.423 4.375 3.960 -0.014 0.000 0.242 20 G C -0.705 174.275 174.900 0.133 0.000 1.266 20 G CA 0.013 45.173 45.100 0.101 0.000 0.844 20 G HN 0.530 nan 8.290 nan 0.000 0.571 21 L N 1.423 122.704 121.223 0.097 0.000 2.482 21 L HA 0.758 5.090 4.340 -0.014 0.000 0.263 21 L C -0.202 176.699 176.870 0.052 0.000 0.957 21 L CA -0.632 54.256 54.840 0.079 0.000 0.836 21 L CB 1.989 44.071 42.059 0.038 0.000 1.324 21 L HN 0.805 nan 8.230 nan 0.000 0.406 22 A N 4.225 127.070 122.820 0.042 0.000 2.305 22 A HA 0.810 5.121 4.320 -0.014 0.000 0.322 22 A C -1.193 176.374 177.584 -0.029 0.000 1.187 22 A CA -0.493 51.551 52.037 0.013 0.000 0.825 22 A CB 1.216 20.201 19.000 -0.025 0.000 1.164 22 A HN 0.590 nan 8.150 nan 0.000 0.498 23 V N 2.550 122.444 119.914 -0.033 0.000 2.487 23 V HA 0.414 4.526 4.120 -0.014 0.000 0.298 23 V C -1.254 174.822 176.094 -0.030 0.000 1.028 23 V CA -0.286 61.981 62.300 -0.055 0.000 0.860 23 V CB 1.186 32.939 31.823 -0.117 0.000 0.991 23 V HN 0.712 nan 8.190 nan 0.000 0.427 24 F N 4.276 124.096 119.950 -0.218 0.000 2.361 24 F HA 0.329 4.848 4.527 -0.014 0.000 0.364 24 F C 1.491 177.277 175.800 -0.024 0.000 1.120 24 F CA -1.075 56.872 58.000 -0.089 0.000 1.102 24 F CB 1.167 40.059 39.000 -0.180 0.000 1.183 24 F HN 0.719 nan 8.300 nan 0.000 0.476 25 D N 0.292 120.788 120.400 0.160 0.000 2.317 25 D HA -0.109 4.522 4.640 -0.014 0.000 0.211 25 D C -0.106 176.257 176.300 0.105 0.000 0.966 25 D CA 0.734 54.753 54.000 0.032 0.000 0.876 25 D CB 0.363 41.150 40.800 -0.022 0.000 0.927 25 D HN 0.362 nan 8.370 nan 0.000 0.519 26 D N -0.117 120.391 120.400 0.179 0.000 2.328 26 D HA 0.337 4.969 4.640 -0.014 0.000 0.243 26 D C -0.628 175.793 176.300 0.200 0.000 1.324 26 D CA -0.674 53.438 54.000 0.186 0.000 0.966 26 D CB 1.176 42.071 40.800 0.158 0.000 1.324 26 D HN -0.002 nan 8.370 nan 0.000 0.549 27 A N 2.173 125.125 122.820 0.220 0.000 2.462 27 A HA 0.211 4.522 4.320 -0.014 0.000 0.261 27 A C 1.698 179.356 177.584 0.122 0.000 1.323 27 A CA -0.112 52.049 52.037 0.206 0.000 0.913 27 A CB 0.025 19.204 19.000 0.299 0.000 1.028 27 A HN 0.376 nan 8.150 nan 0.000 0.511 28 S N 0.152 115.921 115.700 0.115 0.000 2.419 28 S HA -0.120 4.342 4.470 -0.014 0.000 0.235 28 S C 1.993 176.628 174.600 0.058 0.000 1.019 28 S CA 1.305 59.554 58.200 0.081 0.000 0.982 28 S CB -0.079 63.169 63.200 0.078 0.000 0.789 28 S HN 0.826 nan 8.310 nan 0.000 0.490 29 A N 0.290 123.148 122.820 0.064 0.000 2.218 29 A HA 0.357 4.668 4.320 -0.014 0.000 0.209 29 A C 0.626 178.233 177.584 0.039 0.000 1.168 29 A CA 0.118 52.187 52.037 0.053 0.000 0.804 29 A CB -0.078 18.962 19.000 0.067 0.000 0.834 29 A HN 0.387 nan 8.150 nan 0.000 0.482 30 L N 1.571 122.805 121.223 0.018 0.000 2.307 30 L HA 0.331 4.663 4.340 -0.014 0.000 0.282 30 L C -0.309 176.523 176.870 -0.063 0.000 1.051 30 L CA -1.042 53.781 54.840 -0.028 0.000 0.804 30 L CB 1.283 43.280 42.059 -0.104 0.000 1.197 30 L HN 0.365 nan 8.230 nan 0.000 0.431 31 D N 0.300 120.660 120.400 -0.066 0.000 2.451 31 D HA 0.058 4.689 4.640 -0.014 0.000 0.259 31 D C 0.328 176.546 176.300 -0.137 0.000 1.201 31 D CA -0.522 53.434 54.000 -0.073 0.000 1.028 31 D CB 0.749 41.523 40.800 -0.045 0.000 1.095 31 D HN 0.352 nan 8.370 nan 0.000 0.539 32 D N -0.265 120.078 120.400 -0.095 0.000 2.117 32 D HA -0.108 4.523 4.640 -0.014 0.000 0.197 32 D C 1.946 178.131 176.300 -0.190 0.000 0.987 32 D CA 2.213 56.155 54.000 -0.098 0.000 0.829 32 D CB -0.648 40.163 40.800 0.018 0.000 0.961 32 D HN 0.546 nan 8.370 nan 0.000 0.460 33 A N 1.025 123.765 122.820 -0.133 0.000 1.902 33 A HA 0.121 4.433 4.320 -0.014 0.000 0.217 33 A C 1.602 179.062 177.584 -0.207 0.000 1.181 33 A CA 1.413 53.365 52.037 -0.141 0.000 0.623 33 A CB -0.744 18.203 19.000 -0.089 0.000 0.818 33 A HN 0.280 nan 8.150 nan 0.000 0.443 37 A N -0.048 122.619 122.820 -0.254 0.000 1.898 37 A HA -0.049 4.262 4.320 -0.014 0.000 0.216 37 A C 1.587 179.055 177.584 -0.194 0.000 1.181 37 A CA 1.356 53.264 52.037 -0.213 0.000 0.620 37 A CB -0.881 17.966 19.000 -0.255 0.000 0.819 37 A HN 0.540 nan 8.150 nan 0.000 0.442 38 W N 0.324 121.529 121.300 -0.159 0.000 2.402 38 W HA -0.086 4.565 4.660 -0.014 0.000 0.286 38 W C 2.557 179.084 176.519 0.013 0.000 1.221 38 W CA 1.685 59.001 57.345 -0.048 0.000 1.257 38 W CB -0.316 29.097 29.460 -0.078 0.000 1.120 38 W HN 0.256 nan 8.180 nan 0.000 0.551 39 T N -0.055 114.634 114.554 0.224 0.000 2.746 39 T HA -0.206 4.136 4.350 -0.014 0.000 0.267 39 T C 1.638 176.402 174.700 0.107 0.000 1.039 39 T CA 1.435 63.651 62.100 0.192 0.000 1.142 39 T CB -0.254 68.713 68.868 0.164 0.000 0.866 39 T HN 0.127 nan 8.240 nan 0.000 0.444 40 R N 0.520 121.041 120.500 0.035 0.000 2.115 40 R HA -0.032 4.299 4.340 -0.014 0.000 0.230 40 R C 2.533 178.832 176.300 -0.001 0.000 1.111 40 R CA 1.073 57.176 56.100 0.004 0.000 0.976 40 R CB -0.139 30.140 30.300 -0.034 0.000 0.870 40 R HN 0.326 nan 8.270 nan 0.000 0.445 41 E N 1.074 121.266 120.200 -0.014 0.000 2.051 41 E HA -0.133 4.209 4.350 -0.014 0.000 0.192 41 E C 1.604 178.235 176.600 0.053 0.000 0.991 41 E CA 1.310 57.695 56.400 -0.026 0.000 0.799 41 E CB -0.064 29.562 29.700 -0.124 0.000 0.748 41 E HN 0.249 nan 8.360 nan 0.000 0.449 42 L N -0.526 120.759 121.223 0.104 0.000 2.418 42 L HA 0.181 4.513 4.340 -0.014 0.000 0.218 42 L C 0.838 177.752 176.870 0.073 0.000 1.125 42 L CA 0.582 55.466 54.840 0.074 0.000 0.835 42 L CB -0.161 41.911 42.059 0.021 0.000 0.953 42 L HN 0.139 nan 8.230 nan 0.000 0.454 43 R N -0.841 119.703 120.500 0.074 0.000 3.953 43 R HA -0.155 4.176 4.340 -0.014 0.000 0.340 43 R C -0.139 176.218 176.300 0.095 0.000 1.195 43 R CA 0.372 56.514 56.100 0.070 0.000 0.929 43 R CB -1.438 28.898 30.300 0.060 0.000 1.402 43 R HN 0.366 nan 8.270 nan 0.000 0.540 44 Q N 0.039 119.906 119.800 0.112 0.000 2.373 44 Q HA 0.033 4.364 4.340 -0.014 0.000 0.255 44 Q C 0.912 177.027 176.000 0.191 0.000 0.980 44 Q CA 0.070 55.966 55.803 0.154 0.000 0.882 44 Q CB 0.263 29.085 28.738 0.139 0.000 1.249 44 Q HN 0.121 nan 8.270 nan 0.000 0.438 45 F N 1.178 121.196 119.950 0.114 0.000 2.120 45 F HA -0.203 4.315 4.527 -0.015 0.000 0.300 45 F C 0.480 176.363 175.800 0.138 0.000 1.095 45 F CA 1.528 59.603 58.000 0.125 0.000 1.249 45 F CB 0.633 39.709 39.000 0.127 0.000 0.995 45 F HN 0.518 nan 8.300 nan 0.000 0.480 46 E N -1.079 119.328 120.200 0.344 0.000 2.317 46 E HA 0.363 4.705 4.350 -0.014 0.000 0.270 46 E C -1.075 175.622 176.600 0.161 0.000 0.885 46 E CA -0.792 55.745 56.400 0.228 0.000 0.760 46 E CB 2.145 31.963 29.700 0.198 0.000 1.227 46 E HN -0.168 nan 8.360 nan 0.000 0.434 47 S N 1.401 117.203 115.700 0.171 0.000 2.532 47 S HA 0.591 5.053 4.470 -0.014 0.000 0.301 47 S C -0.782 173.842 174.600 0.040 0.000 1.083 47 S CA -0.648 57.591 58.200 0.065 0.000 1.025 47 S CB 1.084 64.313 63.200 0.048 0.000 1.056 47 S HN 0.474 nan 8.310 nan 0.000 0.494 48 I N 1.988 122.466 120.570 -0.153 0.000 2.509 48 I HA 0.618 4.779 4.170 -0.014 0.000 0.293 48 I C -1.948 173.992 176.117 -0.295 0.000 1.020 48 I CA -1.001 60.251 61.300 -0.081 0.000 1.088 48 I CB 0.977 38.940 38.000 -0.062 0.000 1.267 48 I HN 0.515 nan 8.210 nan 0.000 0.430 49 F N 7.184 127.203 119.950 0.115 0.000 2.477 49 F HA 0.512 5.031 4.527 -0.014 0.000 0.335 49 F C -0.572 175.280 175.800 0.085 0.000 1.130 49 F CA -0.537 57.519 58.000 0.094 0.000 0.948 49 F CB 1.577 40.585 39.000 0.015 0.000 1.154 49 F HN 0.123 nan 8.300 nan 0.000 0.439 50 L N 4.698 126.042 121.223 0.201 0.000 2.322 50 L HA 0.591 4.922 4.340 -0.014 0.000 0.279 50 L C -0.771 176.245 176.870 0.243 0.000 1.036 50 L CA -0.830 54.108 54.840 0.164 0.000 0.807 50 L CB 1.684 43.733 42.059 -0.018 0.000 1.226 50 L HN 0.505 nan 8.230 nan 0.000 0.433 51 L N 4.875 126.267 121.223 0.281 0.000 2.345 51 L HA 0.446 4.777 4.340 -0.014 0.000 0.274 51 L C -2.218 174.800 176.870 0.247 0.000 0.999 51 L CA -1.795 53.181 54.840 0.228 0.000 0.849 51 L CB 1.521 43.672 42.059 0.153 0.000 1.220 51 L HN 0.341 nan 8.230 nan 0.000 0.422 52 P HA 0.288 nan 4.420 nan 0.000 0.272 52 P C -0.216 177.041 177.300 -0.072 0.000 1.230 52 P CA 0.021 63.131 63.100 0.018 0.000 0.788 52 P CB 1.937 33.711 31.700 0.123 0.000 0.949 53 G N 0.638 109.318 108.800 -0.199 0.000 3.085 53 G HA2 0.321 4.273 3.960 -0.014 0.000 0.264 53 G HA3 0.321 4.273 3.960 -0.014 0.000 0.264 53 G C -0.159 174.665 174.900 -0.126 0.000 1.206 53 G CA -0.368 44.660 45.100 -0.121 0.000 0.809 53 G HN 0.448 nan 8.290 nan 0.000 0.592 54 D N -0.739 119.605 120.400 -0.092 0.000 2.355 54 D HA 0.062 4.693 4.640 -0.014 0.000 0.218 54 D C -0.078 176.178 176.300 -0.074 0.000 1.004 54 D CA 0.150 54.110 54.000 -0.068 0.000 0.880 54 D CB 0.438 41.211 40.800 -0.045 0.000 0.911 54 D HN 0.143 nan 8.370 nan 0.000 0.528 55 D N 0.693 121.028 120.400 -0.108 0.000 2.381 55 D HA 0.167 4.799 4.640 -0.014 0.000 0.235 55 D C -1.683 174.533 176.300 -0.140 0.000 1.068 55 D CA -2.318 51.629 54.000 -0.088 0.000 0.832 55 D CB 2.148 42.915 40.800 -0.055 0.000 1.101 55 D HN -0.158 nan 8.370 nan 0.000 0.515 56 P HA -0.016 nan 4.420 nan 0.000 0.230 56 P C 0.612 178.021 177.300 0.181 0.000 1.158 56 P CA 0.459 63.564 63.100 0.009 0.000 0.769 56 P CB 0.460 32.197 31.700 0.062 0.000 0.807 57 R N -0.725 119.860 120.500 0.142 0.000 2.432 57 R HA 0.464 4.796 4.340 -0.014 0.000 0.260 57 R C 0.364 176.894 176.300 0.383 0.000 0.935 57 R CA -0.111 56.184 56.100 0.325 0.000 1.080 57 R CB 0.788 31.101 30.300 0.022 0.000 1.155 57 R HN 0.069 nan 8.270 nan 0.000 0.531 58 A N 0.868 123.754 122.820 0.110 0.000 2.374 58 A HA 0.733 5.044 4.320 -0.014 0.000 0.305 58 A C -1.253 176.217 177.584 -0.190 0.000 1.053 58 A CA -0.466 51.645 52.037 0.122 0.000 0.726 58 A CB 0.943 20.025 19.000 0.137 0.000 1.229 58 A HN 0.091 nan 8.150 nan 0.000 0.431 59 F N 0.656 120.700 119.950 0.158 0.000 2.578 59 F HA 0.555 5.073 4.527 -0.014 0.000 0.311 59 F C 0.573 176.466 175.800 0.154 0.000 1.094 59 F CA -0.518 57.554 58.000 0.120 0.000 0.923 59 F CB 2.136 41.163 39.000 0.046 0.000 1.230 59 F HN 0.591 nan 8.300 nan 0.000 0.450 60 R N 1.306 121.979 120.500 0.288 0.000 2.490 60 R HA 0.795 5.126 4.340 -0.014 0.000 0.278 60 R C -0.663 175.760 176.300 0.205 0.000 1.069 60 R CA -0.594 55.644 56.100 0.230 0.000 1.080 60 R CB 1.045 31.433 30.300 0.146 0.000 1.030 60 R HN 0.729 nan 8.270 nan 0.000 0.491 61 A N 2.383 125.292 122.820 0.148 0.000 2.435 61 A HA 0.656 4.967 4.320 -0.014 0.000 0.304 61 A C -0.945 176.697 177.584 0.096 0.000 1.064 61 A CA -0.940 51.168 52.037 0.118 0.000 0.727 61 A CB 1.589 20.628 19.000 0.065 0.000 1.284 61 A HN 0.523 nan 8.150 nan 0.000 0.415 62 R N 1.269 121.865 120.500 0.160 0.000 2.532 62 R HA 0.562 4.893 4.340 -0.014 0.000 0.297 62 R C -1.585 174.850 176.300 0.225 0.000 0.984 62 R CA -0.314 55.866 56.100 0.134 0.000 0.884 62 R CB 1.453 31.905 30.300 0.253 0.000 1.182 62 R HN 0.687 nan 8.270 nan 0.000 0.442 63 I N 3.422 123.982 120.570 -0.017 0.000 2.433 63 I HA 0.456 4.617 4.170 -0.014 0.000 0.292 63 I C -0.763 175.283 176.117 -0.118 0.000 1.001 63 I CA -0.663 60.671 61.300 0.056 0.000 1.119 63 I CB 1.156 39.153 38.000 -0.006 0.000 1.289 63 I HN 0.306 nan 8.210 nan 0.000 0.438 64 F N 2.875 122.923 119.950 0.162 0.000 2.551 64 F HA 0.491 5.009 4.527 -0.014 0.000 0.316 64 F C 0.733 176.602 175.800 0.116 0.000 1.089 64 F CA -0.642 57.438 58.000 0.134 0.000 0.915 64 F CB 2.214 41.304 39.000 0.150 0.000 1.186 64 F HN 0.417 nan 8.300 nan 0.000 0.456 65 T N -0.878 113.823 114.554 0.245 0.000 2.852 65 T HA 0.359 4.701 4.350 -0.014 0.000 0.281 65 T C 0.818 175.583 174.700 0.109 0.000 0.993 65 T CA -0.574 61.591 62.100 0.108 0.000 0.933 65 T CB 0.739 69.608 68.868 0.000 0.000 1.187 65 T HN 0.423 nan 8.240 nan 0.000 0.559 66 L N 0.235 121.449 121.223 -0.015 0.000 2.362 66 L HA 0.128 4.459 4.340 -0.014 0.000 0.219 66 L C 2.482 179.375 176.870 0.039 0.000 1.134 66 L CA 1.440 56.285 54.840 0.010 0.000 0.807 66 L CB -0.838 41.197 42.059 -0.039 0.000 0.927 66 L HN 0.720 nan 8.230 nan 0.000 0.447 67 E N -0.647 119.585 120.200 0.053 0.000 2.127 67 E HA 0.054 4.395 4.350 -0.014 0.000 0.191 67 E C 0.338 177.010 176.600 0.120 0.000 0.964 67 E CA 0.519 56.968 56.400 0.082 0.000 0.832 67 E CB 0.371 30.131 29.700 0.100 0.000 0.790 67 E HN 0.553 nan 8.360 nan 0.000 0.465 68 E N -0.770 119.527 120.200 0.162 0.000 2.422 68 E HA 0.193 4.534 4.350 -0.014 0.000 0.280 68 E C -1.089 175.593 176.600 0.136 0.000 1.091 68 E CA -0.762 55.737 56.400 0.165 0.000 0.849 68 E CB 0.672 30.447 29.700 0.124 0.000 1.353 68 E HN -0.051 nan 8.360 nan 0.000 0.449 69 E N 0.991 121.165 120.200 -0.044 0.000 2.338 69 E HA 0.263 4.605 4.350 -0.014 0.000 0.272 69 E C -0.806 175.671 176.600 -0.205 0.000 1.029 69 E CA -0.323 55.785 56.400 -0.487 0.000 0.872 69 E CB 0.720 29.982 29.700 -0.730 0.000 1.015 69 E HN 0.376 nan 8.360 nan 0.000 0.417 70 L N 7.349 128.446 121.223 -0.210 0.000 2.433 70 L HA 0.293 4.624 4.340 -0.014 0.000 0.256 70 L C -1.995 174.678 176.870 -0.328 0.000 1.063 70 L CA -1.733 53.095 54.840 -0.019 0.000 0.922 70 L CB 1.577 43.777 42.059 0.235 0.000 1.238 70 L HN 0.478 nan 8.230 nan 0.000 0.466 71 P HA 0.099 nan 4.420 nan 0.000 0.249 71 P C -0.789 175.935 177.300 -0.962 0.000 1.686 71 P CA 0.283 62.904 63.100 -0.798 0.000 0.873 71 P CB -0.570 30.717 31.700 -0.689 0.000 1.828 72 F N -0.171 119.786 119.950 0.011 0.000 2.577 72 F HA 0.604 5.123 4.527 -0.014 0.000 0.318 72 F C 0.643 176.465 175.800 0.037 0.000 1.065 72 F CA -1.766 56.254 58.000 0.033 0.000 0.929 72 F CB 0.918 39.950 39.000 0.053 0.000 1.237 72 F HN -0.146 nan 8.300 nan 0.000 0.468 73 A N 1.393 124.342 122.820 0.215 0.000 2.580 73 A HA 0.474 4.786 4.320 -0.014 0.000 0.244 73 A C 0.429 178.095 177.584 0.136 0.000 1.045 73 A CA 1.003 53.116 52.037 0.126 0.000 0.761 73 A CB -0.878 18.184 19.000 0.104 0.000 0.962 73 A HN 1.163 nan 8.150 nan 0.000 0.512 74 G N 0.664 109.513 108.800 0.082 0.000 2.645 74 G HA2 0.460 4.412 3.960 -0.014 0.000 0.292 74 G HA3 0.460 4.412 3.960 -0.014 0.000 0.292 74 G C 0.414 175.327 174.900 0.021 0.000 1.415 74 G CA 0.132 45.288 45.100 0.094 0.000 0.785 74 G HN 1.071 nan 8.290 nan 0.000 0.483 75 H N -1.079 118.021 119.070 0.050 0.000 2.518 75 H HA 0.018 4.565 4.556 -0.014 0.000 0.289 75 H C -1.026 174.237 175.328 -0.108 0.000 1.051 75 H CA 1.231 57.250 56.048 -0.048 0.000 1.280 75 H CB -1.359 28.410 29.762 0.010 0.000 1.380 75 H HN 0.219 nan 8.280 nan 0.000 0.566 76 P HA -0.117 nan 4.420 nan 0.000 0.218 76 P C 1.930 179.098 177.300 -0.219 0.000 1.146 76 P CA 1.038 63.939 63.100 -0.331 0.000 0.813 76 P CB -0.151 31.396 31.700 -0.255 0.000 0.778 77 L N -1.798 119.319 121.223 -0.176 0.000 2.093 77 L HA -0.134 4.198 4.340 -0.014 0.000 0.208 77 L C 2.395 179.150 176.870 -0.193 0.000 1.085 77 L CA 1.142 55.891 54.840 -0.152 0.000 0.755 77 L CB -0.945 41.062 42.059 -0.088 0.000 0.904 77 L HN -0.010 nan 8.230 nan 0.000 0.435 78 L N -0.238 120.864 121.223 -0.201 0.000 2.017 78 L HA -0.145 4.187 4.340 -0.014 0.000 0.208 78 L C 2.717 179.412 176.870 -0.291 0.000 1.073 78 L CA 1.517 56.204 54.840 -0.254 0.000 0.745 78 L CB -1.248 40.608 42.059 -0.339 0.000 0.894 78 L HN 0.321 nan 8.230 nan 0.000 0.432 79 G N -0.408 108.227 108.800 -0.275 0.000 2.418 79 G HA2 -0.238 3.714 3.960 -0.014 0.000 0.217 79 G HA3 -0.238 3.714 3.960 -0.014 0.000 0.217 79 G C 1.793 176.485 174.900 -0.346 0.000 1.158 79 G CA 0.825 45.761 45.100 -0.273 0.000 0.771 79 G HN 0.464 nan 8.290 nan 0.000 0.545 80 A N 1.292 123.906 122.820 -0.343 0.000 1.908 80 A HA 0.181 4.492 4.320 -0.014 0.000 0.218 80 A C 2.842 180.057 177.584 -0.615 0.000 1.181 80 A CA 2.465 54.237 52.037 -0.441 0.000 0.627 80 A CB -0.900 17.881 19.000 -0.366 0.000 0.818 80 A HN 0.852 nan 8.150 nan 0.000 0.445 81 A N -0.186 122.302 122.820 -0.554 0.000 1.908 81 A HA 0.106 4.418 4.320 -0.014 0.000 0.218 81 A C 2.527 179.699 177.584 -0.687 0.000 1.181 81 A CA 2.331 53.942 52.037 -0.711 0.000 0.627 81 A CB -1.076 17.731 19.000 -0.322 0.000 0.818 81 A HN 1.123 nan 8.150 nan 0.000 0.445 82 A N -0.638 121.845 122.820 -0.561 0.000 1.902 82 A HA -0.025 4.286 4.320 -0.014 0.000 0.217 82 A C 2.153 179.141 177.584 -0.993 0.000 1.181 82 A CA 1.748 53.317 52.037 -0.780 0.000 0.623 82 A CB -0.616 18.056 19.000 -0.546 0.000 0.818 82 A HN 0.733 nan 8.150 nan 0.000 0.443 83 L N -0.221 120.548 121.223 -0.757 0.000 2.056 83 L HA -0.072 4.260 4.340 -0.014 0.000 0.207 83 L C 2.245 178.683 176.870 -0.719 0.000 1.078 83 L CA 1.613 56.002 54.840 -0.752 0.000 0.749 83 L CB -0.472 41.126 42.059 -0.769 0.000 0.901 83 L HN 0.393 nan 8.230 nan 0.000 0.433 84 L N -1.141 119.569 121.223 -0.855 0.000 2.083 84 L HA -0.237 4.095 4.340 -0.014 0.000 0.209 84 L C 2.681 179.232 176.870 -0.531 0.000 1.083 84 L CA 1.257 55.533 54.840 -0.939 0.000 0.752 84 L CB -0.949 40.074 42.059 -1.727 0.000 0.899 84 L HN 0.448 nan 8.230 nan 0.000 0.433 85 H N -0.607 118.168 119.070 -0.492 0.000 2.321 85 H HA -0.226 4.321 4.556 -0.014 0.000 0.300 85 H C 2.276 177.578 175.328 -0.043 0.000 1.087 85 H CA 2.191 58.235 56.048 -0.007 0.000 1.319 85 H CB -0.078 29.648 29.762 -0.061 0.000 1.379 85 H HN 0.396 nan 8.280 nan 0.000 0.501 86 H N 0.317 119.248 119.070 -0.231 0.000 2.352 86 H HA -0.078 4.470 4.556 -0.014 0.000 0.299 86 H C 2.511 177.813 175.328 -0.043 0.000 1.097 86 H CA 2.060 58.081 56.048 -0.046 0.000 1.311 86 H CB -0.415 29.202 29.762 -0.242 0.000 1.377 86 H HN 0.271 nan 8.280 nan 0.000 0.504 87 L N -0.439 120.616 121.223 -0.281 0.000 2.109 87 L HA -0.077 4.254 4.340 -0.014 0.000 0.207 87 L C 2.858 179.675 176.870 -0.088 0.000 1.086 87 L CA 1.436 56.126 54.840 -0.249 0.000 0.760 87 L CB -0.355 41.569 42.059 -0.225 0.000 0.910 87 L HN 0.256 nan 8.230 nan 0.000 0.437 88 R N 0.182 120.693 120.500 0.019 0.000 2.093 88 R HA 0.061 4.393 4.340 -0.014 0.000 0.224 88 R C 0.904 177.256 176.300 0.086 0.000 1.101 88 R CA 0.798 56.958 56.100 0.101 0.000 0.979 88 R CB 0.068 30.505 30.300 0.228 0.000 0.877 88 R HN 0.366 nan 8.270 nan 0.000 0.441 89 G N -1.029 107.849 108.800 0.130 0.000 2.760 89 G HA2 0.149 4.101 3.960 -0.014 0.000 0.246 89 G HA3 0.149 4.101 3.960 -0.014 0.000 0.246 89 G C -0.108 174.904 174.900 0.188 0.000 1.359 89 G CA -0.469 44.726 45.100 0.159 0.000 0.861 89 G HN 0.940 nan 8.290 nan 0.000 0.541 90 G N -1.465 107.438 108.800 0.171 0.000 3.069 90 G HA2 0.323 4.275 3.960 -0.014 0.000 0.686 90 G HA3 0.323 4.275 3.960 -0.014 0.000 0.686 90 G C 0.044 175.093 174.900 0.248 0.000 1.161 90 G CA 0.659 45.849 45.100 0.149 0.000 0.804 90 G HN 1.112 nan 8.290 nan 0.000 0.608 91 D N 0.297 120.791 120.400 0.156 0.000 2.333 91 D HA -0.047 4.585 4.640 -0.014 0.000 0.208 91 D C 1.320 177.712 176.300 0.155 0.000 0.984 91 D CA 0.657 54.743 54.000 0.143 0.000 0.873 91 D CB 0.311 41.156 40.800 0.076 0.000 0.935 91 D HN 0.637 nan 8.370 nan 0.000 0.521 92 N N 1.294 120.075 118.700 0.134 0.000 2.463 92 N HA -0.005 4.727 4.740 -0.014 0.000 0.270 92 N C 0.078 175.664 175.510 0.128 0.000 1.205 92 N CA -0.302 52.807 53.050 0.099 0.000 0.974 92 N CB 1.381 39.895 38.487 0.045 0.000 1.197 92 N HN -0.076 nan 8.380 nan 0.000 0.504 93 E N -0.234 120.017 120.200 0.084 0.000 2.502 93 E HA -0.107 4.235 4.350 -0.014 0.000 0.261 93 E C -0.690 175.833 176.600 -0.128 0.000 0.974 93 E CA 0.234 56.648 56.400 0.024 0.000 0.936 93 E CB 0.424 30.109 29.700 -0.024 0.000 0.926 93 E HN 0.376 nan 8.360 nan 0.000 0.459 94 Q N 2.477 122.116 119.800 -0.269 0.000 2.345 94 Q HA 0.353 4.685 4.340 -0.014 0.000 0.268 94 Q C -1.202 174.323 176.000 -0.793 0.000 1.054 94 Q CA -0.696 54.781 55.803 -0.543 0.000 0.835 94 Q CB 1.813 30.134 28.738 -0.696 0.000 1.339 94 Q HN 0.549 nan 8.270 nan 0.000 0.447 95 H N -0.194 118.402 119.070 -0.790 0.000 2.524 95 H HA 0.613 5.161 4.556 -0.014 0.000 0.353 95 H C -1.015 173.782 175.328 -0.885 0.000 1.136 95 H CA -0.312 55.372 56.048 -0.607 0.000 1.193 95 H CB 1.302 30.885 29.762 -0.300 0.000 1.558 95 H HN 0.456 nan 8.280 nan 0.000 0.515 96 W N 0.496 121.847 121.300 0.085 0.000 3.033 96 W HA 0.555 5.207 4.660 -0.014 0.000 0.336 96 W C -0.894 175.646 176.519 0.035 0.000 1.173 96 W CA -0.802 56.578 57.345 0.059 0.000 1.185 96 W CB 1.827 31.294 29.460 0.012 0.000 1.425 96 W HN 0.339 nan 8.180 nan 0.000 0.536 97 T N 3.083 117.803 114.554 0.277 0.000 2.840 97 T HA 0.589 4.931 4.350 -0.014 0.000 0.287 97 T C -0.823 173.886 174.700 0.015 0.000 0.991 97 T CA -0.636 61.501 62.100 0.061 0.000 0.964 97 T CB 0.543 69.393 68.868 -0.030 0.000 0.954 97 T HN 0.146 nan 8.240 nan 0.000 0.438 98 L N 4.005 125.183 121.223 -0.075 0.000 2.313 98 L HA 0.475 4.807 4.340 -0.014 0.000 0.283 98 L C -0.062 176.700 176.870 -0.181 0.000 1.013 98 L CA -0.998 53.813 54.840 -0.047 0.000 0.816 98 L CB 1.105 43.162 42.059 -0.003 0.000 1.236 98 L HN 0.561 nan 8.230 nan 0.000 0.419 99 H N 5.055 124.177 119.070 0.086 0.000 2.556 99 H HA 0.434 4.982 4.556 -0.014 0.000 0.310 99 H C -0.379 174.967 175.328 0.030 0.000 1.057 99 H CA -0.355 55.724 56.048 0.053 0.000 1.264 99 H CB 1.623 31.413 29.762 0.047 0.000 1.404 99 H HN 0.390 nan 8.280 nan 0.000 0.462 100 L N 1.131 122.412 121.223 0.097 0.000 2.387 100 L HA 0.310 4.642 4.340 -0.014 0.000 0.266 100 L C 1.695 178.577 176.870 0.020 0.000 1.059 100 L CA -0.565 54.288 54.840 0.021 0.000 0.801 100 L CB 0.970 43.007 42.059 -0.037 0.000 1.223 100 L HN 0.583 nan 8.230 nan 0.000 0.456 101 A N 0.715 123.509 122.820 -0.043 0.000 1.903 101 A HA -0.225 4.086 4.320 -0.014 0.000 0.219 101 A C 2.263 179.842 177.584 -0.008 0.000 1.191 101 A CA 2.512 54.528 52.037 -0.036 0.000 0.638 101 A CB -0.904 18.047 19.000 -0.082 0.000 0.823 101 A HN 0.878 nan 8.150 nan 0.000 0.451 102 S N -0.517 115.172 115.700 -0.019 0.000 2.395 102 S HA 0.082 4.544 4.470 -0.014 0.000 0.225 102 S C 0.720 175.360 174.600 0.067 0.000 1.027 102 S CA 0.832 59.054 58.200 0.037 0.000 0.965 102 S CB -0.241 63.009 63.200 0.083 0.000 0.812 102 S HN 0.870 nan 8.310 nan 0.000 0.482 103 K N -0.244 120.198 120.400 0.070 0.000 2.571 103 K HA 0.578 4.890 4.320 -0.014 0.000 0.289 103 K C -1.319 175.339 176.600 0.097 0.000 1.028 103 K CA -0.797 55.543 56.287 0.088 0.000 0.895 103 K CB 1.271 33.821 32.500 0.083 0.000 1.534 103 K HN -0.070 nan 8.250 nan 0.000 0.421 104 S N 0.535 116.290 115.700 0.092 0.000 2.541 104 S HA 0.543 5.005 4.470 -0.014 0.000 0.283 104 S C -0.903 173.680 174.600 -0.030 0.000 1.196 104 S CA -0.559 57.642 58.200 0.001 0.000 1.062 104 S CB 0.962 64.192 63.200 0.049 0.000 1.009 104 S HN 0.381 nan 8.310 nan 0.000 0.502 105 V N 3.673 123.539 119.914 -0.080 0.000 2.531 105 V HA 0.701 4.813 4.120 -0.014 0.000 0.301 105 V C 0.218 176.301 176.094 -0.018 0.000 1.034 105 V CA -0.917 61.369 62.300 -0.024 0.000 0.865 105 V CB 1.219 33.039 31.823 -0.005 0.000 0.995 105 V HN 1.064 nan 8.190 nan 0.000 0.424 106 A N 5.876 128.706 122.820 0.016 0.000 2.328 106 A HA 0.868 5.180 4.320 -0.014 0.000 0.284 106 A C -0.799 176.830 177.584 0.076 0.000 1.160 106 A CA -0.112 51.956 52.037 0.051 0.000 0.818 106 A CB 0.285 19.317 19.000 0.054 0.000 1.087 106 A HN 0.729 nan 8.150 nan 0.000 0.504 107 L N 1.952 123.250 121.223 0.124 0.000 2.350 107 L HA 0.749 5.081 4.340 -0.014 0.000 0.260 107 L C 0.320 177.278 176.870 0.145 0.000 1.015 107 L CA -0.531 54.389 54.840 0.133 0.000 0.821 107 L CB 2.233 44.379 42.059 0.145 0.000 1.370 107 L HN 0.916 nan 8.230 nan 0.000 0.416 108 R N -0.040 120.509 120.500 0.083 0.000 2.744 108 R HA 0.932 5.263 4.340 -0.014 0.000 0.279 108 R C -1.371 174.987 176.300 0.096 0.000 0.977 108 R CA -0.607 55.466 56.100 -0.046 0.000 0.906 108 R CB 2.055 32.246 30.300 -0.181 0.000 1.197 108 R HN 0.633 nan 8.270 nan 0.000 0.463 109 S N 0.604 116.400 115.700 0.159 0.000 2.549 109 S HA 0.699 5.160 4.470 -0.014 0.000 0.280 109 S C -0.309 174.526 174.600 0.392 0.000 1.109 109 S CA -0.600 57.790 58.200 0.317 0.000 0.905 109 S CB 1.882 65.369 63.200 0.478 0.000 1.081 109 S HN 0.851 nan 8.310 nan 0.000 0.477 110 V N -0.580 119.543 119.914 0.349 0.000 2.962 110 V HA 0.695 4.807 4.120 -0.014 0.000 0.313 110 V C -0.400 175.788 176.094 0.156 0.000 1.099 110 V CA -1.449 61.017 62.300 0.277 0.000 0.971 110 V CB 1.506 33.429 31.823 0.167 0.000 1.028 110 V HN 1.013 nan 8.190 nan 0.000 0.430 111 R N 1.564 122.049 120.500 -0.024 0.000 2.543 111 R HA 0.690 5.022 4.340 -0.014 0.000 0.277 111 R C -0.115 176.108 176.300 -0.127 0.000 1.074 111 R CA 0.390 56.329 56.100 -0.268 0.000 1.076 111 R CB 1.234 31.370 30.300 -0.273 0.000 0.993 111 R HN 1.176 nan 8.270 nan 0.000 0.459 112 A N 2.063 124.778 122.820 -0.175 0.000 2.611 112 A HA 0.530 4.842 4.320 -0.014 0.000 0.282 112 A C 0.389 177.923 177.584 -0.083 0.000 1.114 112 A CA -0.019 52.003 52.037 -0.025 0.000 0.800 112 A CB 0.968 20.085 19.000 0.194 0.000 1.325 112 A HN 0.879 nan 8.150 nan 0.000 0.411 113 G N 2.201 110.945 108.800 -0.094 0.000 2.596 113 G HA2 -0.271 3.680 3.960 -0.014 0.000 0.304 113 G HA3 -0.271 3.680 3.960 -0.014 0.000 0.304 113 G C 1.591 176.408 174.900 -0.139 0.000 1.189 113 G CA 1.355 46.396 45.100 -0.099 0.000 0.986 113 G HN 2.131 nan 8.290 nan 0.000 0.548 114 S N 0.537 116.164 115.700 -0.121 0.000 2.522 114 S HA 0.453 4.915 4.470 -0.014 0.000 0.227 114 S C 1.413 175.905 174.600 -0.180 0.000 0.986 114 S CA 1.337 59.463 58.200 -0.122 0.000 0.929 114 S CB 0.204 63.358 63.200 -0.076 0.000 0.769 114 S HN 2.017 nan 8.310 nan 0.000 0.529 115 G N 0.033 108.697 108.800 -0.227 0.000 3.366 115 G HA2 0.665 4.616 3.960 -0.014 0.000 0.179 115 G HA3 0.665 4.616 3.960 -0.014 0.000 0.179 115 G C -1.199 173.308 174.900 -0.655 0.000 1.143 115 G CA -0.792 44.130 45.100 -0.298 0.000 0.810 115 G HN 0.279 nan 8.290 nan 0.000 0.697 116 F N -1.542 118.409 119.950 0.001 0.000 2.643 116 F HA 0.610 5.129 4.527 -0.014 0.000 0.314 116 F C -1.334 174.516 175.800 0.083 0.000 1.096 116 F CA -0.853 57.142 58.000 -0.008 0.000 0.953 116 F CB 2.362 41.303 39.000 -0.098 0.000 1.345 116 F HN 0.405 nan 8.300 nan 0.000 0.468 117 Y N 1.365 121.735 120.300 0.117 0.000 2.341 117 Y HA 0.787 5.329 4.550 -0.014 0.000 0.338 117 Y C -0.883 175.012 175.900 -0.008 0.000 0.965 117 Y CA -0.872 57.184 58.100 -0.073 0.000 1.108 117 Y CB 1.284 39.619 38.460 -0.208 0.000 1.180 117 Y HN 0.745 nan 8.280 nan 0.000 0.458 118 A N 5.337 127.852 122.820 -0.508 0.000 2.401 118 A HA 0.729 5.041 4.320 -0.014 0.000 0.310 118 A C -1.195 176.146 177.584 -0.405 0.000 1.075 118 A CA -0.631 51.231 52.037 -0.291 0.000 0.746 118 A CB 1.764 20.624 19.000 -0.233 0.000 1.277 118 A HN 0.810 nan 8.150 nan 0.000 0.425 122 Q N 1.690 121.510 119.800 0.033 0.000 2.403 122 Q HA 0.364 4.695 4.340 -0.014 0.000 0.203 122 Q C 1.161 177.186 176.000 0.043 0.000 0.932 122 Q CA 0.402 56.228 55.803 0.038 0.000 0.945 122 Q CB 0.560 29.317 28.738 0.032 0.000 1.045 122 Q HN 0.735 nan 8.270 nan 0.000 0.511 123 G N 2.629 111.454 108.800 0.042 0.000 2.741 123 G HA2 -0.310 3.641 3.960 -0.014 0.000 0.222 123 G HA3 -0.310 3.641 3.960 -0.014 0.000 0.222 123 G C -0.538 174.391 174.900 0.049 0.000 1.364 123 G CA -0.376 44.751 45.100 0.046 0.000 0.866 123 G HN 0.438 nan 8.290 nan 0.000 0.555 124 R N -0.086 120.448 120.500 0.056 0.000 2.441 124 R HA 0.709 5.041 4.340 -0.014 0.000 0.284 124 R C 0.405 176.747 176.300 0.070 0.000 1.070 124 R CA 0.022 56.165 56.100 0.072 0.000 1.047 124 R CB 1.028 31.376 30.300 0.080 0.000 1.016 124 R HN 1.694 nan 8.270 nan 0.000 0.477 125 A N 2.241 125.108 122.820 0.079 0.000 2.388 125 A HA 0.103 4.414 4.320 -0.014 0.000 0.257 125 A C -0.245 177.368 177.584 0.047 0.000 1.095 125 A CA -0.425 51.613 52.037 0.002 0.000 0.791 125 A CB 0.370 19.309 19.000 -0.102 0.000 1.029 125 A HN 0.878 nan 8.150 nan 0.000 0.489 126 E N 1.482 121.666 120.200 -0.027 0.000 2.134 126 E HA 0.443 4.784 4.350 -0.014 0.000 0.278 126 E C -1.582 174.992 176.600 -0.043 0.000 0.959 126 E CA -0.312 56.117 56.400 0.049 0.000 0.783 126 E CB 0.496 30.218 29.700 0.038 0.000 1.095 126 E HN 0.479 nan 8.360 nan 0.000 0.399 127 F N 2.758 122.743 119.950 0.058 0.000 2.411 127 F HA 0.393 4.911 4.527 -0.015 0.000 0.355 127 F C 0.993 176.834 175.800 0.068 0.000 1.117 127 F CA -0.101 57.948 58.000 0.081 0.000 1.139 127 F CB 1.613 40.661 39.000 0.080 0.000 1.120 127 F HN 0.535 nan 8.300 nan 0.000 0.493 128 G N 1.394 110.299 108.800 0.176 0.000 3.310 128 G HA2 0.613 4.565 3.960 -0.014 0.000 0.176 128 G HA3 0.613 4.565 3.960 -0.014 0.000 0.176 128 G C -0.487 174.487 174.900 0.124 0.000 1.307 128 G CA -0.370 44.800 45.100 0.116 0.000 0.935 128 G HN 0.800 nan 8.290 nan 0.000 0.628 129 A N -0.799 122.070 122.820 0.081 0.000 2.466 129 A HA 0.527 4.838 4.320 -0.014 0.000 0.238 129 A C 0.112 177.753 177.584 0.095 0.000 1.074 129 A CA 0.495 52.577 52.037 0.075 0.000 0.774 129 A CB -0.110 18.919 19.000 0.048 0.000 1.015 129 A HN 0.464 nan 8.150 nan 0.000 0.498 130 T N 4.543 119.152 114.554 0.092 0.000 2.809 130 T HA 0.526 4.868 4.350 -0.014 0.000 0.296 130 T C -2.500 172.245 174.700 0.075 0.000 1.015 130 T CA -0.689 61.470 62.100 0.098 0.000 0.954 130 T CB 1.033 69.967 68.868 0.111 0.000 0.950 130 T HN 0.623 nan 8.240 nan 0.000 0.450 131 P HA 0.190 nan 4.420 nan 0.000 0.268 131 P C -0.277 177.074 177.300 0.085 0.000 1.205 131 P CA -0.426 62.723 63.100 0.081 0.000 0.771 131 P CB 0.554 32.309 31.700 0.091 0.000 0.858 132 D N 1.095 121.545 120.400 0.083 0.000 2.369 132 D HA 0.122 4.754 4.640 -0.014 0.000 0.241 132 D C 1.287 177.640 176.300 0.089 0.000 1.271 132 D CA -0.344 53.700 54.000 0.074 0.000 0.942 132 D CB -0.074 40.760 40.800 0.058 0.000 1.129 132 D HN 0.298 nan 8.370 nan 0.000 0.476 133 A N 0.076 122.942 122.820 0.075 0.000 1.902 133 A HA 0.037 4.348 4.320 -0.014 0.000 0.217 133 A C 2.133 179.778 177.584 0.101 0.000 1.181 133 A CA 1.926 54.011 52.037 0.080 0.000 0.623 133 A CB -1.489 17.547 19.000 0.060 0.000 0.818 133 A HN 0.684 nan 8.150 nan 0.000 0.443 134 G N -1.242 107.615 108.800 0.095 0.000 2.408 134 G HA2 -0.117 3.835 3.960 -0.014 0.000 0.217 134 G HA3 -0.117 3.835 3.960 -0.014 0.000 0.217 134 G C 1.545 176.548 174.900 0.172 0.000 1.150 134 G CA 1.597 46.764 45.100 0.112 0.000 0.776 134 G HN 0.431 nan 8.290 nan 0.000 0.542 135 T N 0.339 114.997 114.554 0.174 0.000 2.777 135 T HA -0.149 4.192 4.350 -0.014 0.000 0.266 135 T C 2.484 177.438 174.700 0.424 0.000 1.040 135 T CA 1.216 63.477 62.100 0.269 0.000 1.141 135 T CB -0.445 68.554 68.868 0.219 0.000 0.868 135 T HN 0.353 nan 8.240 nan 0.000 0.444 136 C N 1.193 120.667 119.300 0.291 0.000 2.413 136 C HA -0.044 4.407 4.460 -0.014 0.000 0.276 136 C C 2.864 178.024 174.990 0.283 0.000 1.248 136 C CA 0.640 59.819 59.018 0.269 0.000 1.742 136 C CB -0.961 26.871 27.740 0.152 0.000 2.017 136 C HN 0.548 nan 8.230 nan 0.000 0.481 137 R N -0.729 119.907 120.500 0.228 0.000 2.081 137 R HA -0.206 4.126 4.340 -0.014 0.000 0.235 137 R C 2.197 178.619 176.300 0.204 0.000 1.131 137 R CA 2.014 58.221 56.100 0.179 0.000 0.960 137 R CB -0.493 29.889 30.300 0.136 0.000 0.856 137 R HN 0.708 nan 8.270 nan 0.000 0.436 138 W N 0.415 121.763 121.300 0.081 0.000 2.358 138 W HA -0.178 4.479 4.660 -0.006 0.000 0.303 138 W C 1.516 178.028 176.519 -0.010 0.000 1.208 138 W CA 1.572 58.915 57.345 -0.003 0.000 1.274 138 W CB -0.415 29.001 29.460 -0.072 0.000 1.138 138 W HN 0.039 nan 8.180 nan 0.000 0.515 139 F N 0.398 120.554 119.950 0.343 0.000 2.186 139 F HA -0.146 4.375 4.527 -0.010 0.000 0.299 139 F C 2.572 178.439 175.800 0.110 0.000 1.090 139 F CA 1.872 60.016 58.000 0.239 0.000 1.307 139 F CB -1.144 38.056 39.000 0.335 0.000 1.019 139 F HN -0.029 nan 8.300 nan 0.000 0.489 140 A N 0.076 123.039 122.820 0.239 0.000 1.883 140 A HA -0.241 4.070 4.320 -0.014 0.000 0.217 140 A C 2.022 179.628 177.584 0.038 0.000 1.186 140 A CA 2.051 54.168 52.037 0.133 0.000 0.624 140 A CB -0.794 18.259 19.000 0.089 0.000 0.822 140 A HN 0.440 nan 8.150 nan 0.000 0.444 141 E N -0.402 119.740 120.200 -0.095 0.000 2.274 141 E HA 0.054 4.396 4.350 -0.014 0.000 0.194 141 E C 2.040 178.431 176.600 -0.348 0.000 0.996 141 E CA 0.619 56.897 56.400 -0.204 0.000 0.840 141 E CB -0.217 29.342 29.700 -0.234 0.000 0.772 141 E HN 0.623 nan 8.360 nan 0.000 0.491 142 A N 0.196 122.703 122.820 -0.521 0.000 2.121 142 A HA -0.079 4.233 4.320 -0.014 0.000 0.218 142 A C 1.106 178.347 177.584 -0.572 0.000 1.154 142 A CA 0.792 52.427 52.037 -0.669 0.000 0.679 142 A CB -0.193 18.244 19.000 -0.939 0.000 0.795 142 A HN 0.185 nan 8.150 nan 0.000 0.458 143 F N -0.260 119.545 119.950 -0.242 0.000 2.772 143 F HA 0.240 4.759 4.527 -0.014 0.000 0.302 143 F C 0.973 176.668 175.800 -0.176 0.000 1.136 143 F CA 0.363 58.240 58.000 -0.205 0.000 1.322 143 F CB 0.061 38.983 39.000 -0.130 0.000 0.967 143 F HN 0.102 nan 8.300 nan 0.000 0.513 144 S N 0.349 115.997 115.700 -0.087 0.000 3.635 144 S HA -0.175 4.286 4.470 -0.014 0.000 0.328 144 S C -0.154 174.428 174.600 -0.031 0.000 1.135 144 S CA 0.249 58.402 58.200 -0.078 0.000 0.942 144 S CB -1.698 61.451 63.200 -0.085 0.000 0.930 144 S HN 0.150 nan 8.310 nan 0.000 0.512 145 L N 0.770 121.987 121.223 -0.010 0.000 2.271 145 L HA 0.848 5.179 4.340 -0.014 0.000 0.265 145 L C 0.758 177.624 176.870 -0.006 0.000 1.013 145 L CA -0.287 54.555 54.840 0.004 0.000 0.820 145 L CB 1.542 43.620 42.059 0.031 0.000 1.352 145 L HN 0.364 nan 8.230 nan 0.000 0.443 146 S N -0.897 114.805 115.700 0.004 0.000 2.739 146 S HA 0.723 5.184 4.470 -0.014 0.000 0.306 146 S C 0.752 175.366 174.600 0.023 0.000 1.115 146 S CA -0.053 58.151 58.200 0.007 0.000 0.985 146 S CB 1.280 64.483 63.200 0.004 0.000 1.133 146 S HN 0.680 nan 8.310 nan 0.000 0.541 147 A N 1.284 124.121 122.820 0.028 0.000 2.015 147 A HA -0.098 4.213 4.320 -0.014 0.000 0.219 147 A C 2.046 179.648 177.584 0.030 0.000 1.163 147 A CA 1.382 53.443 52.037 0.040 0.000 0.646 147 A CB -1.234 17.792 19.000 0.044 0.000 0.806 147 A HN 0.927 nan 8.150 nan 0.000 0.448 148 N N -0.502 118.211 118.700 0.021 0.000 2.396 148 N HA -0.144 4.588 4.740 -0.014 0.000 0.180 148 N C 0.219 175.738 175.510 0.016 0.000 1.028 148 N CA 1.268 54.327 53.050 0.016 0.000 0.893 148 N CB -0.424 38.070 38.487 0.012 0.000 0.967 148 N HN 0.255 nan 8.380 nan 0.000 0.440 149 D N 1.050 121.461 120.400 0.018 0.000 2.310 149 D HA 0.087 4.718 4.640 -0.014 0.000 0.212 149 D C 0.720 177.031 176.300 0.020 0.000 0.965 149 D CA 0.226 54.236 54.000 0.018 0.000 0.879 149 D CB 0.075 40.884 40.800 0.016 0.000 0.921 149 D HN 0.334 nan 8.370 nan 0.000 0.510 150 L N 0.732 121.969 121.223 0.024 0.000 2.452 150 L HA 0.092 4.423 4.340 -0.014 0.000 0.267 150 L C 1.027 177.909 176.870 0.019 0.000 1.188 150 L CA -0.187 54.668 54.840 0.026 0.000 0.821 150 L CB 0.828 42.908 42.059 0.035 0.000 1.102 150 L HN -0.195 nan 8.230 nan 0.000 0.470 151 S N 0.510 116.227 115.700 0.028 0.000 2.686 151 S HA 0.243 4.704 4.470 -0.014 0.000 0.270 151 S C 0.987 175.556 174.600 -0.052 0.000 1.194 151 S CA -0.195 58.017 58.200 0.021 0.000 0.990 151 S CB 1.298 64.569 63.200 0.119 0.000 1.029 151 S HN 0.831 nan 8.310 nan 0.000 0.560 152 G N 0.212 108.890 108.800 -0.202 0.000 3.210 152 G HA2 0.119 4.071 3.960 -0.014 0.000 0.220 152 G HA3 0.119 4.071 3.960 -0.014 0.000 0.220 152 G C 0.060 174.673 174.900 -0.478 0.000 1.200 152 G CA 0.037 44.942 45.100 -0.325 0.000 0.834 152 G HN 0.579 nan 8.290 nan 0.000 0.524 153 H N 0.248 119.317 119.070 -0.003 0.000 2.569 153 H HA 0.314 4.862 4.556 -0.014 0.000 0.357 153 H C -2.427 172.877 175.328 -0.040 0.000 1.153 153 H CA -2.064 53.953 56.048 -0.051 0.000 1.193 153 H CB 2.140 31.895 29.762 -0.012 0.000 1.602 153 H HN -0.015 nan 8.280 nan 0.000 0.523 154 P HA 0.151 nan 4.420 nan 0.000 0.276 154 P C -2.686 174.669 177.300 0.093 0.000 1.243 154 P CA -1.466 61.652 63.100 0.030 0.000 0.768 154 P CB 0.103 31.810 31.700 0.012 0.000 0.856 155 P HA 0.151 nan 4.420 nan 0.000 0.265 155 P C 0.029 177.376 177.300 0.077 0.000 1.193 155 P CA 0.592 63.703 63.100 0.019 0.000 0.765 155 P CB 0.515 32.211 31.700 -0.007 0.000 0.823 156 R N 1.442 121.994 120.500 0.087 0.000 2.707 156 R HA 0.434 4.765 4.340 -0.014 0.000 0.272 156 R C -1.337 175.013 176.300 0.084 0.000 1.011 156 R CA -1.129 55.067 56.100 0.160 0.000 0.893 156 R CB 1.914 32.444 30.300 0.383 0.000 1.233 156 R HN 0.135 nan 8.270 nan 0.000 0.464 157 V N 3.080 123.038 119.914 0.072 0.000 2.455 157 V HA 0.286 4.398 4.120 -0.014 0.000 0.273 157 V C -0.100 175.993 176.094 -0.001 0.000 1.045 157 V CA -0.225 62.090 62.300 0.024 0.000 0.976 157 V CB 1.221 33.050 31.823 0.010 0.000 0.993 157 V HN 0.382 nan 8.190 nan 0.000 0.475 158 V N 3.896 123.774 119.914 -0.060 0.000 2.789 158 V HA 0.730 4.841 4.120 -0.014 0.000 0.311 158 V C -0.275 175.746 176.094 -0.123 0.000 1.073 158 V CA -0.382 61.781 62.300 -0.227 0.000 0.921 158 V CB 2.213 33.825 31.823 -0.353 0.000 1.009 158 V HN 0.822 nan 8.190 nan 0.000 0.426 159 S N 1.364 116.972 115.700 -0.153 0.000 2.546 159 S HA 0.568 5.030 4.470 -0.014 0.000 0.272 159 S C 0.133 174.702 174.600 -0.052 0.000 1.140 159 S CA 0.188 58.351 58.200 -0.063 0.000 0.920 159 S CB 1.929 65.088 63.200 -0.070 0.000 1.083 159 S HN 1.041 nan 8.310 nan 0.000 0.476 160 T N 0.758 115.309 114.554 -0.004 0.000 3.228 160 T HA 0.604 4.945 4.350 -0.014 0.000 0.278 160 T C 1.076 175.816 174.700 0.066 0.000 1.014 160 T CA 0.462 62.577 62.100 0.025 0.000 0.904 160 T CB 0.297 69.181 68.868 0.027 0.000 1.110 160 T HN 1.223 nan 8.240 nan 0.000 0.541 161 G N 1.224 110.047 108.800 0.038 0.000 4.241 161 G HA2 0.055 4.007 3.960 -0.014 0.000 0.193 161 G HA3 0.055 4.007 3.960 -0.014 0.000 0.193 161 G C -0.785 173.936 174.900 -0.298 0.000 1.789 161 G CA -0.377 44.772 45.100 0.082 0.000 1.025 161 G HN 0.501 nan 8.290 nan 0.000 0.346 162 L N 4.582 125.619 121.223 -0.310 0.000 2.262 162 L HA 0.670 5.001 4.340 -0.014 0.000 0.288 162 L C -2.221 174.468 176.870 -0.301 0.000 1.035 162 L CA -2.635 51.854 54.840 -0.585 0.000 0.820 162 L CB 0.966 42.849 42.059 -0.294 0.000 1.204 162 L HN 0.096 nan 8.230 nan 0.000 0.424 163 P HA 0.131 nan 4.420 nan 0.000 0.276 163 P C -1.591 175.577 177.300 -0.220 0.000 1.243 163 P CA 0.195 63.188 63.100 -0.178 0.000 0.768 163 P CB 0.179 31.782 31.700 -0.162 0.000 0.856 164 Y N 1.507 121.790 120.300 -0.028 0.000 2.360 164 Y HA 0.295 4.837 4.550 -0.014 0.000 0.337 164 Y C 0.896 176.780 175.900 -0.026 0.000 1.039 164 Y CA -0.899 57.218 58.100 0.028 0.000 1.109 164 Y CB 1.689 40.158 38.460 0.014 0.000 1.201 164 Y HN 0.226 nan 8.280 nan 0.000 0.458 165 L N 5.662 126.951 121.223 0.111 0.000 2.407 165 L HA 0.262 4.594 4.340 -0.014 0.000 0.282 165 L C -0.960 175.917 176.870 0.013 0.000 1.110 165 L CA -0.171 54.658 54.840 -0.018 0.000 0.863 165 L CB -0.124 41.820 42.059 -0.192 0.000 1.207 165 L HN 0.603 nan 8.230 nan 0.000 0.454 166 L N 6.253 127.449 121.223 -0.044 0.000 2.313 166 L HA 0.204 4.535 4.340 -0.014 0.000 0.282 166 L C -0.281 176.489 176.870 -0.167 0.000 1.092 166 L CA -0.291 54.476 54.840 -0.122 0.000 0.831 166 L CB 1.149 43.014 42.059 -0.324 0.000 1.159 166 L HN 0.505 nan 8.230 nan 0.000 0.442 167 L N 7.376 128.520 121.223 -0.133 0.000 2.356 167 L HA 0.488 4.820 4.340 -0.014 0.000 0.264 167 L C -2.360 174.449 176.870 -0.101 0.000 1.029 167 L CA -1.642 53.128 54.840 -0.117 0.000 0.897 167 L CB 1.107 43.095 42.059 -0.119 0.000 1.256 167 L HN 0.254 nan 8.230 nan 0.000 0.444 168 P HA 0.169 nan 4.420 nan 0.000 0.271 168 P C -0.856 176.447 177.300 0.004 0.000 1.233 168 P CA 0.110 63.193 63.100 -0.027 0.000 0.764 168 P CB 0.784 32.514 31.700 0.049 0.000 0.825 169 V N 0.740 120.653 119.914 -0.002 0.000 3.126 169 V HA 0.781 4.893 4.120 -0.014 0.000 0.314 169 V C 0.095 176.203 176.094 0.024 0.000 1.138 169 V CA -1.004 61.299 62.300 0.005 0.000 1.034 169 V CB 1.515 33.324 31.823 -0.023 0.000 1.075 169 V HN 0.501 nan 8.190 nan 0.000 0.442 170 T N -0.960 113.610 114.554 0.025 0.000 2.868 170 T HA 0.583 4.925 4.350 -0.014 0.000 0.292 170 T C 1.365 176.086 174.700 0.036 0.000 1.028 170 T CA 0.187 62.308 62.100 0.035 0.000 1.059 170 T CB 1.239 70.125 68.868 0.030 0.000 0.991 170 T HN 1.647 nan 8.240 nan 0.000 0.531 171 A N 0.584 123.432 122.820 0.047 0.000 1.948 171 A HA -0.154 4.158 4.320 -0.014 0.000 0.220 171 A C 2.294 179.919 177.584 0.068 0.000 1.177 171 A CA 1.967 54.040 52.037 0.061 0.000 0.636 171 A CB -1.048 17.985 19.000 0.055 0.000 0.815 171 A HN 1.030 nan 8.150 nan 0.000 0.449 172 E N -0.283 119.947 120.200 0.051 0.000 2.047 172 E HA -0.114 4.227 4.350 -0.014 0.000 0.191 172 E C 2.196 178.819 176.600 0.039 0.000 0.987 172 E CA 0.964 57.393 56.400 0.049 0.000 0.799 172 E CB -0.238 29.483 29.700 0.035 0.000 0.752 172 E HN 0.539 nan 8.360 nan 0.000 0.449 173 A N 1.112 123.947 122.820 0.025 0.000 1.972 173 A HA -0.160 4.151 4.320 -0.014 0.000 0.219 173 A C 2.112 179.691 177.584 -0.008 0.000 1.169 173 A CA 1.049 53.092 52.037 0.010 0.000 0.635 173 A CB -0.542 18.462 19.000 0.008 0.000 0.810 173 A HN 0.358 nan 8.150 nan 0.000 0.446 174 L N 0.014 121.232 121.223 -0.008 0.000 2.083 174 L HA -0.016 4.315 4.340 -0.014 0.000 0.209 174 L C 2.317 179.077 176.870 -0.183 0.000 1.083 174 L CA 2.095 56.899 54.840 -0.060 0.000 0.752 174 L CB -0.801 41.253 42.059 -0.007 0.000 0.899 174 L HN 0.297 nan 8.230 nan 0.000 0.433 175 G N -0.533 108.223 108.800 -0.073 0.000 2.484 175 G HA2 -0.199 3.753 3.960 -0.014 0.000 0.218 175 G HA3 -0.199 3.753 3.960 -0.014 0.000 0.218 175 G C 1.410 176.241 174.900 -0.114 0.000 1.130 175 G CA 0.559 45.593 45.100 -0.110 0.000 0.784 175 G HN 0.591 nan 8.290 nan 0.000 0.543 176 R N -0.468 119.998 120.500 -0.057 0.000 2.546 176 R HA 0.638 4.970 4.340 -0.014 0.000 0.320 176 R C 0.588 176.871 176.300 -0.029 0.000 1.021 176 R CA 0.005 56.088 56.100 -0.028 0.000 1.088 176 R CB 0.253 30.552 30.300 -0.002 0.000 1.278 176 R HN 0.086 nan 8.270 nan 0.000 0.557 177 A N 2.088 124.890 122.820 -0.029 0.000 2.440 177 A HA 0.390 4.701 4.320 -0.014 0.000 0.251 177 A C -0.418 177.149 177.584 -0.028 0.000 1.089 177 A CA -0.262 51.792 52.037 0.029 0.000 0.779 177 A CB 0.256 19.319 19.000 0.105 0.000 1.022 177 A HN 0.489 nan 8.150 nan 0.000 0.492 178 R N 2.015 122.455 120.500 -0.099 0.000 2.512 178 R HA 0.207 4.539 4.340 -0.014 0.000 0.291 178 R C -1.000 175.048 176.300 -0.420 0.000 1.097 178 R CA -0.485 55.454 56.100 -0.268 0.000 0.940 178 R CB 1.756 31.951 30.300 -0.176 0.000 1.198 178 R HN 0.916 nan 8.270 nan 0.000 0.429 179 Q N 2.485 121.860 119.800 -0.708 0.000 2.271 179 Q HA 0.103 4.434 4.340 -0.014 0.000 0.273 179 Q C 0.702 176.378 176.000 -0.541 0.000 1.051 179 Q CA 0.017 55.278 55.803 -0.903 0.000 0.901 179 Q CB 0.953 29.112 28.738 -0.964 0.000 1.174 179 Q HN 0.656 nan 8.270 nan 0.000 0.385 180 V N 0.215 119.835 119.914 -0.489 0.000 3.502 180 V HA 0.366 4.478 4.120 -0.014 0.000 0.288 180 V C -0.099 175.821 176.094 -0.291 0.000 1.461 180 V CA -0.102 62.004 62.300 -0.324 0.000 1.029 180 V CB 0.163 31.829 31.823 -0.262 0.000 0.843 180 V HN 0.596 nan 8.190 nan 0.000 0.438 181 N N 0.957 119.440 118.700 -0.362 0.000 2.328 181 N HA 0.470 5.202 4.740 -0.014 0.000 0.299 181 N C -1.504 173.906 175.510 -0.167 0.000 1.179 181 N CA -0.673 52.224 53.050 -0.255 0.000 0.793 181 N CB 1.945 40.222 38.487 -0.350 0.000 1.366 181 N HN 0.310 nan 8.380 nan 0.000 0.493 182 D N 0.767 121.142 120.400 -0.041 0.000 2.390 182 D HA 0.088 4.719 4.640 -0.014 0.000 0.249 182 D C 0.231 176.602 176.300 0.119 0.000 1.144 182 D CA 0.069 54.080 54.000 0.018 0.000 0.880 182 D CB 0.655 41.470 40.800 0.026 0.000 1.182 182 D HN 0.396 nan 8.370 nan 0.000 0.451 183 L N 2.785 124.080 121.223 0.119 0.000 2.664 183 L HA 0.116 4.447 4.340 -0.014 0.000 0.233 183 L C 1.891 178.853 176.870 0.153 0.000 1.113 183 L CA -0.243 54.729 54.840 0.221 0.000 0.896 183 L CB -0.125 42.108 42.059 0.290 0.000 1.163 183 L HN 0.454 nan 8.230 nan 0.000 0.497 184 Q N 1.964 121.810 119.800 0.076 0.000 2.030 184 Q HA -0.256 4.075 4.340 -0.014 0.000 0.204 184 Q C 2.020 178.025 176.000 0.008 0.000 0.986 184 Q CA 2.518 58.338 55.803 0.028 0.000 0.843 184 Q CB -0.023 28.718 28.738 0.006 0.000 0.904 184 Q HN 0.673 nan 8.270 nan 0.000 0.420 185 E N -1.179 119.008 120.200 -0.021 0.000 2.152 185 E HA -0.059 4.282 4.350 -0.014 0.000 0.192 185 E C 1.816 178.365 176.600 -0.085 0.000 0.983 185 E CA 0.871 57.237 56.400 -0.056 0.000 0.818 185 E CB -0.333 29.322 29.700 -0.076 0.000 0.758 185 E HN 0.319 nan 8.360 nan 0.000 0.467 186 A N 1.864 124.601 122.820 -0.138 0.000 1.898 186 A HA -0.068 4.244 4.320 -0.014 0.000 0.216 186 A C 2.284 179.964 177.584 0.161 0.000 1.181 186 A CA 1.090 53.026 52.037 -0.169 0.000 0.620 186 A CB -0.667 17.970 19.000 -0.605 0.000 0.819 186 A HN 0.276 nan 8.150 nan 0.000 0.442 187 L N -0.555 120.813 121.223 0.241 0.000 2.093 187 L HA -0.165 4.166 4.340 -0.014 0.000 0.208 187 L C 2.012 178.920 176.870 0.063 0.000 1.085 187 L CA 1.173 56.140 54.840 0.210 0.000 0.755 187 L CB -0.588 41.571 42.059 0.165 0.000 0.904 187 L HN 0.296 nan 8.230 nan 0.000 0.435 188 D N 0.401 120.813 120.400 0.022 0.000 2.123 188 D HA -0.186 4.446 4.640 -0.014 0.000 0.196 188 D C 2.157 178.454 176.300 -0.005 0.000 0.992 188 D CA 1.194 55.188 54.000 -0.010 0.000 0.833 188 D CB -0.055 40.732 40.800 -0.022 0.000 0.954 188 D HN 0.240 nan 8.370 nan 0.000 0.455 189 K N -0.018 120.381 120.400 -0.001 0.000 2.152 189 K HA -0.054 4.258 4.320 -0.014 0.000 0.206 189 K C 1.903 178.512 176.600 0.015 0.000 1.048 189 K CA 0.640 56.926 56.287 -0.001 0.000 0.933 189 K CB -0.040 32.451 32.500 -0.015 0.000 0.721 189 K HN 0.201 nan 8.250 nan 0.000 0.447 190 L N -0.377 120.865 121.223 0.032 0.000 2.592 190 L HA 0.143 4.474 4.340 -0.014 0.000 0.227 190 L C 0.911 177.784 176.870 0.004 0.000 1.127 190 L CA 0.103 54.959 54.840 0.026 0.000 0.884 190 L CB 0.124 42.201 42.059 0.030 0.000 1.065 190 L HN 0.344 nan 8.230 nan 0.000 0.457 191 G N 0.834 109.630 108.800 -0.007 0.000 2.221 191 G HA2 -0.220 3.732 3.960 -0.014 0.000 0.265 191 G HA3 -0.220 3.732 3.960 -0.014 0.000 0.265 191 G C 0.152 175.019 174.900 -0.055 0.000 1.041 191 G CA 0.250 45.333 45.100 -0.027 0.000 0.807 191 G HN 0.516 nan 8.290 nan 0.000 0.502 192 A N -1.231 121.554 122.820 -0.058 0.000 2.355 192 A HA 0.996 5.307 4.320 -0.014 0.000 0.324 192 A C 0.918 178.409 177.584 -0.155 0.000 1.117 192 A CA 0.340 52.321 52.037 -0.094 0.000 0.785 192 A CB 1.568 20.536 19.000 -0.054 0.000 1.254 192 A HN 1.586 nan 8.150 nan 0.000 0.453 193 A N 1.103 123.763 122.820 -0.267 0.000 1.924 193 A HA 0.650 4.961 4.320 -0.014 0.000 0.211 193 A C 0.169 177.291 177.584 -0.770 0.000 1.198 193 A CA 0.792 52.527 52.037 -0.504 0.000 0.657 193 A CB 0.012 18.698 19.000 -0.524 0.000 0.852 193 A HN 0.716 nan 8.150 nan 0.000 0.454 194 F N -2.289 117.576 119.950 -0.141 0.000 2.626 194 F HA 0.534 5.054 4.527 -0.012 0.000 0.311 194 F C -0.460 175.449 175.800 0.182 0.000 1.088 194 F CA -1.022 57.004 58.000 0.044 0.000 0.949 194 F CB 2.056 41.063 39.000 0.012 0.000 1.322 194 F HN -0.202 nan 8.300 nan 0.000 0.461 195 V N 1.608 121.849 119.914 0.544 0.000 2.481 195 V HA 0.239 4.350 4.120 -0.014 0.000 0.286 195 V C -1.371 174.984 176.094 0.436 0.000 1.042 195 V CA -0.728 61.813 62.300 0.402 0.000 0.928 195 V CB 1.437 33.493 31.823 0.388 0.000 0.986 195 V HN 0.613 nan 8.190 nan 0.000 0.462 196 Y N 5.144 125.535 120.300 0.151 0.000 2.338 196 Y HA 0.559 5.100 4.550 -0.015 0.000 0.328 196 Y C -0.217 175.612 175.900 -0.118 0.000 0.965 196 Y CA -0.726 57.374 58.100 -0.001 0.000 1.208 196 Y CB 1.190 39.572 38.460 -0.130 0.000 1.132 196 Y HN 0.518 nan 8.280 nan 0.000 0.469 197 L N 6.842 127.841 121.223 -0.372 0.000 2.367 197 L HA 0.268 4.599 4.340 -0.014 0.000 0.275 197 L C -0.883 175.818 176.870 -0.282 0.000 1.129 197 L CA -0.498 54.156 54.840 -0.309 0.000 0.839 197 L CB 0.744 42.621 42.059 -0.304 0.000 1.133 197 L HN 0.520 nan 8.230 nan 0.000 0.453 198 L N 3.601 124.752 121.223 -0.120 0.000 2.441 198 L HA 0.364 4.696 4.340 -0.014 0.000 0.270 198 L C -0.774 176.088 176.870 -0.012 0.000 0.973 198 L CA -0.320 54.501 54.840 -0.031 0.000 0.842 198 L CB 1.663 43.719 42.059 -0.005 0.000 1.239 198 L HN 0.429 nan 8.230 nan 0.000 0.406 199 D N 3.388 123.797 120.400 0.016 0.000 2.393 199 D HA 0.144 4.775 4.640 -0.014 0.000 0.232 199 D C 1.188 177.527 176.300 0.065 0.000 1.192 199 D CA 0.060 54.088 54.000 0.046 0.000 0.882 199 D CB 1.222 42.056 40.800 0.056 0.000 1.038 199 D HN 0.417 nan 8.370 nan 0.000 0.499 200 V N 1.513 121.468 119.914 0.067 0.000 2.667 200 V HA -0.083 4.028 4.120 -0.014 0.000 0.252 200 V C 1.227 177.354 176.094 0.055 0.000 1.065 200 V CA 1.259 63.596 62.300 0.061 0.000 1.083 200 V CB -0.206 31.633 31.823 0.027 0.000 0.692 200 V HN 0.301 nan 8.190 nan 0.000 0.468 201 D N 1.996 122.435 120.400 0.066 0.000 2.120 201 D HA 0.020 4.652 4.640 -0.014 0.000 0.202 201 D C 2.192 178.531 176.300 0.064 0.000 0.972 201 D CA 1.880 55.915 54.000 0.058 0.000 0.837 201 D CB -0.585 40.252 40.800 0.062 0.000 0.989 201 D HN 0.584 nan 8.370 nan 0.000 0.469 202 G N 0.093 108.938 108.800 0.075 0.000 2.744 202 G HA2 -0.151 3.800 3.960 -0.014 0.000 0.211 202 G HA3 -0.151 3.800 3.960 -0.014 0.000 0.211 202 G C 0.409 175.410 174.900 0.169 0.000 1.143 202 G CA -0.213 44.942 45.100 0.092 0.000 0.788 202 G HN 0.192 nan 8.290 nan 0.000 0.534 203 R N -0.132 120.456 120.500 0.147 0.000 3.251 203 R HA -0.181 4.151 4.340 -0.014 0.000 0.249 203 R C -0.180 176.232 176.300 0.187 0.000 0.949 203 R CA 1.005 57.203 56.100 0.164 0.000 0.645 203 R CB -1.580 28.826 30.300 0.178 0.000 1.065 203 R HN 0.629 nan 8.270 nan 0.000 0.452 204 E N -0.358 119.934 120.200 0.153 0.000 2.266 204 E HA 0.658 4.999 4.350 -0.014 0.000 0.268 204 E C -0.213 176.426 176.600 0.065 0.000 0.879 204 E CA -0.502 55.979 56.400 0.134 0.000 0.762 204 E CB 1.949 31.725 29.700 0.126 0.000 1.199 204 E HN 0.273 nan 8.360 nan 0.000 0.422 205 G N 2.353 111.154 108.800 0.002 0.000 2.680 205 G HA2 0.655 4.607 3.960 -0.014 0.000 0.290 205 G HA3 0.655 4.607 3.960 -0.014 0.000 0.290 205 G C -1.256 173.364 174.900 -0.468 0.000 1.355 205 G CA -0.702 44.240 45.100 -0.263 0.000 0.903 205 G HN 0.438 nan 8.290 nan 0.000 0.474 206 R N -0.575 119.440 120.500 -0.808 0.000 2.604 206 R HA 0.731 5.063 4.340 -0.014 0.000 0.281 206 R C -1.449 174.287 176.300 -0.941 0.000 1.020 206 R CA -0.682 54.939 56.100 -0.799 0.000 0.899 206 R CB 2.615 32.531 30.300 -0.639 0.000 1.205 206 R HN 0.597 nan 8.270 nan 0.000 0.450 207 T N 1.215 115.222 114.554 -0.911 0.000 2.885 207 T HA 0.562 4.904 4.350 -0.014 0.000 0.322 207 T C -1.581 172.874 174.700 -0.408 0.000 1.387 207 T CA -0.514 61.349 62.100 -0.396 0.000 1.041 207 T CB 1.056 69.872 68.868 -0.087 0.000 1.287 207 T HN 0.423 nan 8.240 nan 0.000 0.491 208 W N 1.599 122.989 121.300 0.151 0.000 3.017 208 W HA 0.344 4.997 4.660 -0.012 0.000 0.341 208 W C -0.137 176.570 176.519 0.313 0.000 1.180 208 W CA -0.649 56.831 57.345 0.225 0.000 1.097 208 W CB 1.085 30.687 29.460 0.237 0.000 1.468 208 W HN 0.841 nan 8.180 nan 0.000 0.584 209 D N -0.252 120.526 120.400 0.629 0.000 2.349 209 D HA -0.139 4.493 4.640 -0.014 0.000 0.239 209 D C 0.916 177.521 176.300 0.508 0.000 1.315 209 D CA 0.033 54.319 54.000 0.477 0.000 0.937 209 D CB 0.149 41.117 40.800 0.280 0.000 1.133 209 D HN 0.276 nan 8.370 nan 0.000 0.489 210 N N -0.400 118.599 118.700 0.498 0.000 2.205 210 N HA -0.145 4.587 4.740 -0.014 0.000 0.186 210 N C 1.506 177.151 175.510 0.225 0.000 1.015 210 N CA 0.839 54.124 53.050 0.391 0.000 0.862 210 N CB -0.108 38.539 38.487 0.266 0.000 0.986 210 N HN 0.499 nan 8.380 nan 0.000 0.429 211 L N -0.457 120.871 121.223 0.176 0.000 2.558 211 L HA 0.171 4.503 4.340 -0.014 0.000 0.225 211 L C 1.295 178.177 176.870 0.019 0.000 1.128 211 L CA 0.432 55.317 54.840 0.076 0.000 0.868 211 L CB -0.160 41.938 42.059 0.064 0.000 1.006 211 L HN 0.232 nan 8.230 nan 0.000 0.454 212 G N 0.192 109.043 108.800 0.085 0.000 2.160 212 G HA2 -0.281 3.671 3.960 -0.014 0.000 0.251 212 G HA3 -0.281 3.671 3.960 -0.014 0.000 0.251 212 G C 0.689 175.553 174.900 -0.060 0.000 1.008 212 G CA 0.513 45.548 45.100 -0.108 0.000 0.724 212 G HN 0.345 nan 8.290 nan 0.000 0.514 213 L N -1.267 120.052 121.223 0.159 0.000 2.269 213 L HA 0.271 4.603 4.340 -0.014 0.000 0.200 213 L C 1.057 178.110 176.870 0.305 0.000 1.069 213 L CA 0.516 55.457 54.840 0.169 0.000 0.804 213 L CB 0.153 42.279 42.059 0.112 0.000 0.987 213 L HN 0.119 nan 8.230 nan 0.000 0.468 214 V N 0.780 120.921 119.914 0.378 0.000 2.370 214 V HA 0.213 4.324 4.120 -0.014 0.000 0.283 214 V C -0.152 176.241 176.094 0.499 0.000 1.023 214 V CA -0.687 61.850 62.300 0.396 0.000 0.857 214 V CB 1.561 33.580 31.823 0.328 0.000 0.985 214 V HN 0.151 nan 8.190 nan 0.000 0.443 215 E N 2.838 123.200 120.200 0.270 0.000 2.249 215 E HA 0.235 4.577 4.350 -0.014 0.000 0.280 215 E C -0.929 175.540 176.600 -0.218 0.000 1.016 215 E CA -0.658 55.620 56.400 -0.202 0.000 0.830 215 E CB 1.154 30.602 29.700 -0.420 0.000 1.081 215 E HN 0.736 nan 8.360 nan 0.000 0.395 216 D N 2.832 122.931 120.400 -0.501 0.000 2.304 216 D HA 0.037 4.669 4.640 -0.014 0.000 0.250 216 D C 0.801 176.819 176.300 -0.470 0.000 1.107 216 D CA -0.287 53.235 54.000 -0.797 0.000 0.885 216 D CB 1.759 41.928 40.800 -1.053 0.000 1.192 216 D HN 0.207 nan 8.370 nan 0.000 0.436 217 V N 2.417 122.119 119.914 -0.354 0.000 2.307 217 V HA 0.093 4.204 4.120 -0.014 0.000 0.245 217 V C 0.861 176.810 176.094 -0.242 0.000 1.045 217 V CA 1.796 63.964 62.300 -0.220 0.000 1.024 217 V CB -0.683 31.066 31.823 -0.123 0.000 0.651 217 V HN 0.760 nan 8.190 nan 0.000 0.449 218 A N -0.843 121.795 122.820 -0.303 0.000 2.513 218 A HA 0.562 4.874 4.320 -0.014 0.000 0.285 218 A C -0.353 176.984 177.584 -0.411 0.000 1.047 218 A CA -0.311 51.521 52.037 -0.341 0.000 0.864 218 A CB 0.987 19.807 19.000 -0.300 0.000 1.373 218 A HN 0.109 nan 8.150 nan 0.000 0.403 219 T N 2.267 116.643 114.554 -0.297 0.000 2.929 219 T HA 0.422 4.764 4.350 -0.014 0.000 0.331 219 T C 1.512 176.157 174.700 -0.091 0.000 1.120 219 T CA 0.404 62.409 62.100 -0.158 0.000 0.973 219 T CB 1.206 70.008 68.868 -0.109 0.000 1.036 219 T HN 0.988 nan 8.240 nan 0.000 0.502 220 G N 2.061 110.975 108.800 0.190 0.000 2.448 220 G HA2 -0.206 3.745 3.960 -0.014 0.000 0.219 220 G HA3 -0.206 3.745 3.960 -0.014 0.000 0.219 220 G C 1.743 176.696 174.900 0.088 0.000 1.127 220 G CA 0.927 46.162 45.100 0.225 0.000 0.766 220 G HN 0.705 nan 8.290 nan 0.000 0.552 221 S N 0.431 116.208 115.700 0.129 0.000 2.453 221 S HA 0.315 4.777 4.470 -0.014 0.000 0.231 221 S C 2.322 176.905 174.600 -0.028 0.000 1.005 221 S CA 1.114 59.401 58.200 0.145 0.000 0.949 221 S CB -0.005 63.383 63.200 0.314 0.000 0.774 221 S HN 0.489 nan 8.310 nan 0.000 0.510 222 A N 1.162 123.721 122.820 -0.435 0.000 2.095 222 A HA 0.713 5.025 4.320 -0.014 0.000 0.212 222 A C 2.310 179.462 177.584 -0.721 0.000 1.162 222 A CA 0.708 52.129 52.037 -1.027 0.000 0.753 222 A CB -0.913 17.040 19.000 -1.745 0.000 0.840 222 A HN 0.661 nan 8.150 nan 0.000 0.468 223 A N 0.113 122.653 122.820 -0.466 0.000 1.902 223 A HA 0.125 4.436 4.320 -0.014 0.000 0.217 223 A C 2.307 179.743 177.584 -0.247 0.000 1.181 223 A CA 1.914 53.736 52.037 -0.359 0.000 0.623 223 A CB -1.263 17.571 19.000 -0.277 0.000 0.818 223 A HN 0.626 nan 8.150 nan 0.000 0.443 224 G N 0.158 108.855 108.800 -0.172 0.000 2.484 224 G HA2 -0.145 3.806 3.960 -0.014 0.000 0.215 224 G HA3 -0.145 3.806 3.960 -0.014 0.000 0.215 224 G C -0.221 174.618 174.900 -0.100 0.000 1.219 224 G CA 1.269 46.310 45.100 -0.100 0.000 0.791 224 G HN 0.471 nan 8.290 nan 0.000 0.550 225 P HA -0.092 nan 4.420 nan 0.000 0.216 225 P C 2.165 179.401 177.300 -0.106 0.000 1.154 225 P CA 1.048 64.055 63.100 -0.155 0.000 0.865 225 P CB -0.153 31.441 31.700 -0.177 0.000 0.789 226 V N -0.024 119.775 119.914 -0.193 0.000 2.295 226 V HA -0.270 3.842 4.120 -0.014 0.000 0.246 226 V C 2.468 178.624 176.094 0.102 0.000 1.049 226 V CA 2.304 64.541 62.300 -0.105 0.000 1.024 226 V CB -1.709 29.961 31.823 -0.255 0.000 0.648 226 V HN 0.110 nan 8.190 nan 0.000 0.447 227 A N -0.066 122.792 122.820 0.063 0.000 1.908 227 A HA -0.150 4.162 4.320 -0.014 0.000 0.218 227 A C 2.405 180.153 177.584 0.273 0.000 1.181 227 A CA 2.212 54.375 52.037 0.211 0.000 0.627 227 A CB -0.810 18.200 19.000 0.016 0.000 0.818 227 A HN 0.587 nan 8.150 nan 0.000 0.445 228 A N -1.793 121.146 122.820 0.198 0.000 1.930 228 A HA -0.071 4.240 4.320 -0.014 0.000 0.217 228 A C 2.122 179.972 177.584 0.444 0.000 1.175 228 A CA 1.571 53.770 52.037 0.271 0.000 0.627 228 A CB -0.738 18.381 19.000 0.200 0.000 0.815 228 A HN 0.731 nan 8.150 nan 0.000 0.443 229 Y N 0.489 120.971 120.300 0.303 0.000 2.133 229 Y HA -0.156 4.385 4.550 -0.014 0.000 0.287 229 Y C 1.986 178.094 175.900 0.347 0.000 1.134 229 Y CA 1.936 60.301 58.100 0.442 0.000 1.133 229 Y CB -0.267 38.354 38.460 0.269 0.000 0.987 229 Y HN 0.209 nan 8.280 nan 0.000 0.502 230 L N -1.010 120.458 121.223 0.408 0.000 2.042 230 L HA -0.248 4.084 4.340 -0.014 0.000 0.210 230 L C 2.308 179.205 176.870 0.046 0.000 1.076 230 L CA 1.218 56.178 54.840 0.201 0.000 0.749 230 L CB -0.749 41.408 42.059 0.163 0.000 0.893 230 L HN 0.156 nan 8.230 nan 0.000 0.432 231 V N -0.365 119.598 119.914 0.082 0.000 2.453 231 V HA -0.224 3.887 4.120 -0.014 0.000 0.247 231 V C 2.484 178.534 176.094 -0.075 0.000 1.048 231 V CA 1.732 64.037 62.300 0.008 0.000 1.049 231 V CB -0.323 31.550 31.823 0.082 0.000 0.672 231 V HN 0.432 nan 8.190 nan 0.000 0.457 232 E N 0.271 120.403 120.200 -0.114 0.000 2.110 232 E HA -0.206 4.136 4.350 -0.014 0.000 0.193 232 E C 1.477 177.725 176.600 -0.586 0.000 0.988 232 E CA 1.672 57.827 56.400 -0.407 0.000 0.804 232 E CB -0.301 29.022 29.700 -0.627 0.000 0.745 232 E HN 0.739 nan 8.360 nan 0.000 0.458 233 Y N -0.892 119.239 120.300 -0.281 0.000 2.571 233 Y HA 0.333 4.874 4.550 -0.014 0.000 0.275 233 Y C 1.255 177.053 175.900 -0.170 0.000 1.179 233 Y CA 0.138 58.080 58.100 -0.263 0.000 1.242 233 Y CB 0.778 38.987 38.460 -0.418 0.000 1.126 233 Y HN 0.193 nan 8.280 nan 0.000 0.524 234 G N 0.609 109.366 108.800 -0.072 0.000 2.179 234 G HA2 -0.306 3.646 3.960 -0.014 0.000 0.257 234 G HA3 -0.306 3.646 3.960 -0.014 0.000 0.257 234 G C 0.597 175.461 174.900 -0.060 0.000 1.010 234 G CA 0.680 45.745 45.100 -0.060 0.000 0.736 234 G HN 0.509 nan 8.290 nan 0.000 0.513 235 L N -0.745 120.429 121.223 -0.082 0.000 2.585 235 L HA 0.630 4.962 4.340 -0.014 0.000 0.226 235 L C 1.348 178.114 176.870 -0.174 0.000 1.113 235 L CA 0.851 55.627 54.840 -0.106 0.000 0.876 235 L CB 0.244 42.231 42.059 -0.121 0.000 1.072 235 L HN 0.574 nan 8.230 nan 0.000 0.468 236 A N -0.237 122.449 122.820 -0.223 0.000 2.572 236 A HA 0.813 5.124 4.320 -0.014 0.000 0.295 236 A C -0.912 176.516 177.584 -0.258 0.000 1.072 236 A CA -0.374 51.417 52.037 -0.410 0.000 0.691 236 A CB 1.039 19.484 19.000 -0.925 0.000 1.291 236 A HN -0.025 nan 8.150 nan 0.000 0.404 237 A N 1.195 123.874 122.820 -0.236 0.000 2.401 237 A HA 0.582 4.894 4.320 -0.014 0.000 0.259 237 A C 0.456 178.031 177.584 -0.014 0.000 1.103 237 A CA -0.332 51.649 52.037 -0.093 0.000 0.789 237 A CB 0.042 19.006 19.000 -0.059 0.000 1.035 237 A HN 0.788 nan 8.150 nan 0.000 0.491 238 R N 0.943 121.447 120.500 0.007 0.000 2.590 238 R HA 0.363 4.695 4.340 -0.014 0.000 0.274 238 R C 1.258 177.591 176.300 0.054 0.000 1.061 238 R CA 1.166 57.293 56.100 0.045 0.000 1.081 238 R CB 0.329 30.641 30.300 0.020 0.000 0.984 238 R HN 1.513 nan 8.270 nan 0.000 0.448 239 G N 1.565 110.411 108.800 0.077 0.000 2.148 239 G HA2 -0.282 3.669 3.960 -0.014 0.000 0.254 239 G HA3 -0.282 3.669 3.960 -0.014 0.000 0.254 239 G C -0.272 174.673 174.900 0.074 0.000 0.981 239 G CA 0.126 45.265 45.100 0.064 0.000 0.670 239 G HN 0.616 nan 8.290 nan 0.000 0.528 240 E N 0.662 120.931 120.200 0.114 0.000 2.238 240 E HA 0.446 4.787 4.350 -0.014 0.000 0.267 240 E C -2.731 173.991 176.600 0.205 0.000 0.887 240 E CA -2.177 54.298 56.400 0.125 0.000 0.769 240 E CB 2.558 32.316 29.700 0.098 0.000 1.187 240 E HN 0.143 nan 8.360 nan 0.000 0.416 241 P HA 0.139 nan 4.420 nan 0.000 0.276 241 P C -1.052 176.386 177.300 0.231 0.000 1.243 241 P CA 0.063 63.235 63.100 0.121 0.000 0.768 241 P CB 0.010 31.744 31.700 0.058 0.000 0.856 242 F N 1.746 121.696 119.950 -0.001 0.000 2.675 242 F HA 0.749 5.267 4.527 -0.015 0.000 0.324 242 F C -1.041 174.731 175.800 -0.047 0.000 1.106 242 F CA -1.594 56.397 58.000 -0.016 0.000 0.970 242 F CB 1.267 40.259 39.000 -0.013 0.000 1.385 242 F HN 0.248 nan 8.300 nan 0.000 0.489 243 V N 1.383 121.311 119.914 0.023 0.000 2.680 243 V HA 0.715 4.826 4.120 -0.014 0.000 0.309 243 V C -1.281 174.628 176.094 -0.308 0.000 1.052 243 V CA -0.839 61.336 62.300 -0.208 0.000 0.908 243 V CB 1.613 33.331 31.823 -0.175 0.000 1.001 243 V HN 0.916 nan 8.190 nan 0.000 0.431 244 L N 5.150 126.129 121.223 -0.407 0.000 2.344 244 L HA 0.689 5.021 4.340 -0.014 0.000 0.272 244 L C -0.301 176.240 176.870 -0.549 0.000 1.035 244 L CA -0.744 53.863 54.840 -0.388 0.000 0.807 244 L CB 1.543 43.449 42.059 -0.255 0.000 1.237 244 L HN 0.701 nan 8.230 nan 0.000 0.442 245 H N 2.068 121.098 119.070 -0.066 0.000 2.495 245 H HA 0.533 5.081 4.556 -0.014 0.000 0.348 245 H C -1.099 174.171 175.328 -0.098 0.000 1.113 245 H CA -0.527 55.470 56.048 -0.086 0.000 1.195 245 H CB 2.616 32.346 29.762 -0.053 0.000 1.521 245 H HN 0.507 nan 8.280 nan 0.000 0.509 246 Q N 0.030 119.814 119.800 -0.027 0.000 2.426 246 Q HA 0.429 4.760 4.340 -0.014 0.000 0.278 246 Q C -0.103 175.841 176.000 -0.093 0.000 1.007 246 Q CA 0.002 55.757 55.803 -0.080 0.000 0.850 246 Q CB 2.112 30.761 28.738 -0.149 0.000 1.427 246 Q HN 0.969 nan 8.270 nan 0.000 0.391 247 G N 2.133 110.882 108.800 -0.087 0.000 2.179 247 G HA2 -0.285 3.666 3.960 -0.014 0.000 0.220 247 G HA3 -0.285 3.666 3.960 -0.014 0.000 0.220 247 G C 0.617 175.475 174.900 -0.070 0.000 0.990 247 G CA 0.486 45.536 45.100 -0.083 0.000 0.646 247 G HN 0.694 nan 8.290 nan 0.000 0.517 248 R N -0.178 120.245 120.500 -0.128 0.000 2.148 248 R HA 0.238 4.569 4.340 -0.014 0.000 0.227 248 R C 1.926 178.055 176.300 -0.285 0.000 1.103 248 R CA 1.626 57.579 56.100 -0.244 0.000 0.983 248 R CB -0.521 29.559 30.300 -0.366 0.000 0.874 248 R HN 0.351 nan 8.270 nan 0.000 0.451 249 F N 0.946 120.860 119.950 -0.061 0.000 2.604 249 F HA 0.127 4.647 4.527 -0.013 0.000 0.298 249 F C 1.391 177.178 175.800 -0.022 0.000 1.131 249 F CA 0.527 58.507 58.000 -0.033 0.000 1.457 249 F CB 0.188 39.171 39.000 -0.028 0.000 1.095 249 F HN -0.056 nan 8.300 nan 0.000 0.574 250 L N -0.466 120.812 121.223 0.091 0.000 2.700 250 L HA 0.162 4.493 4.340 -0.014 0.000 0.234 250 L C 0.264 177.146 176.870 0.020 0.000 1.156 250 L CA 0.026 54.897 54.840 0.053 0.000 0.946 250 L CB -0.237 41.833 42.059 0.019 0.000 1.216 250 L HN -0.047 nan 8.230 nan 0.000 0.493 251 E N 0.844 121.039 120.200 -0.008 0.000 2.722 251 E HA -0.243 4.099 4.350 -0.014 0.000 0.265 251 E C 0.186 176.772 176.600 -0.022 0.000 1.081 251 E CA 0.656 57.042 56.400 -0.024 0.000 0.781 251 E CB -0.966 28.731 29.700 -0.005 0.000 1.372 251 E HN 0.375 nan 8.360 nan 0.000 0.423 252 R N -0.038 120.445 120.500 -0.029 0.000 2.738 252 R HA 0.194 4.525 4.340 -0.014 0.000 0.280 252 R C -2.474 173.804 176.300 -0.037 0.000 1.456 252 R CA -1.573 54.513 56.100 -0.023 0.000 1.612 252 R CB 1.096 31.390 30.300 -0.011 0.000 1.286 252 R HN 0.007 nan 8.270 nan 0.000 0.660 253 P HA 0.025 nan 4.420 nan 0.000 0.267 253 P C -0.619 176.671 177.300 -0.018 0.000 1.205 253 P CA 0.340 63.409 63.100 -0.053 0.000 0.765 253 P CB 1.443 33.101 31.700 -0.070 0.000 0.828 254 S N 3.065 118.755 115.700 -0.017 0.000 2.569 254 S HA 0.548 5.010 4.470 -0.014 0.000 0.280 254 S C -0.433 174.149 174.600 -0.029 0.000 1.111 254 S CA -0.894 57.301 58.200 -0.008 0.000 0.887 254 S CB 1.965 65.142 63.200 -0.038 0.000 1.095 254 S HN 0.342 nan 8.310 nan 0.000 0.476 255 R N 0.974 121.464 120.500 -0.016 0.000 2.437 255 R HA 0.584 4.916 4.340 -0.014 0.000 0.310 255 R C -1.672 174.526 176.300 -0.171 0.000 0.955 255 R CA -0.721 55.338 56.100 -0.067 0.000 0.851 255 R CB 1.046 31.376 30.300 0.050 0.000 1.161 255 R HN 0.329 nan 8.270 nan 0.000 0.446 256 L N 3.031 124.032 121.223 -0.371 0.000 2.298 256 L HA 0.310 4.642 4.340 -0.014 0.000 0.284 256 L C -0.508 176.213 176.870 -0.248 0.000 1.013 256 L CA -0.526 54.020 54.840 -0.489 0.000 0.824 256 L CB 1.423 42.987 42.059 -0.826 0.000 1.221 256 L HN 0.382 nan 8.230 nan 0.000 0.418 257 D N 2.932 123.293 120.400 -0.065 0.000 2.308 257 D HA 0.486 5.117 4.640 -0.014 0.000 0.251 257 D C -0.086 176.115 176.300 -0.165 0.000 1.127 257 D CA 0.092 54.047 54.000 -0.075 0.000 0.876 257 D CB 1.910 42.774 40.800 0.107 0.000 1.176 257 D HN 0.286 nan 8.370 nan 0.000 0.446 258 V N -0.137 119.563 119.914 -0.357 0.000 3.078 258 V HA 0.800 4.912 4.120 -0.014 0.000 0.311 258 V C -1.116 174.710 176.094 -0.446 0.000 1.138 258 V CA -1.009 61.032 62.300 -0.431 0.000 1.007 258 V CB 2.163 33.617 31.823 -0.616 0.000 1.045 258 V HN 0.633 nan 8.190 nan 0.000 0.432 259 Q N 1.134 120.802 119.800 -0.220 0.000 2.438 259 Q HA 0.755 5.087 4.340 -0.014 0.000 0.272 259 Q C -2.250 173.773 176.000 0.039 0.000 0.994 259 Q CA -0.906 54.872 55.803 -0.042 0.000 0.887 259 Q CB 2.415 31.158 28.738 0.007 0.000 1.432 259 Q HN 0.668 nan 8.270 nan 0.000 0.392 260 V N 1.470 121.458 119.914 0.123 0.000 2.417 260 V HA 0.771 4.883 4.120 -0.014 0.000 0.291 260 V C 0.186 176.331 176.094 0.085 0.000 1.024 260 V CA -0.224 62.139 62.300 0.106 0.000 0.861 260 V CB 0.997 32.905 31.823 0.140 0.000 0.985 260 V HN 0.949 nan 8.190 nan 0.000 0.436 261 A N 3.702 126.559 122.820 0.062 0.000 2.250 261 A HA 0.502 4.814 4.320 -0.014 0.000 0.283 261 A C 1.421 179.030 177.584 0.041 0.000 1.206 261 A CA 0.226 52.292 52.037 0.049 0.000 0.840 261 A CB 0.126 19.151 19.000 0.041 0.000 1.220 261 A HN 0.796 nan 8.150 nan 0.000 0.505 262 T N 0.444 115.016 114.554 0.030 0.000 2.915 262 T HA -0.083 4.258 4.350 -0.014 0.000 0.269 262 T C 0.887 175.598 174.700 0.019 0.000 1.071 262 T CA 1.708 63.820 62.100 0.020 0.000 1.132 262 T CB -0.371 68.505 68.868 0.014 0.000 0.878 262 T HN 0.686 nan 8.240 nan 0.000 0.479 263 D N 0.759 121.174 120.400 0.025 0.000 2.219 263 D HA 0.089 4.721 4.640 -0.014 0.000 0.205 263 D C 1.882 178.202 176.300 0.033 0.000 0.970 263 D CA 1.174 55.189 54.000 0.026 0.000 0.851 263 D CB -0.415 40.402 40.800 0.028 0.000 0.943 263 D HN 0.556 nan 8.370 nan 0.000 0.488 264 G N -0.335 108.489 108.800 0.041 0.000 2.278 264 G HA2 -0.236 3.715 3.960 -0.014 0.000 0.210 264 G HA3 -0.236 3.715 3.960 -0.014 0.000 0.210 264 G C 0.412 175.353 174.900 0.067 0.000 1.000 264 G CA 0.093 45.228 45.100 0.058 0.000 0.635 264 G HN 0.302 nan 8.290 nan 0.000 0.495 265 S N 0.273 116.006 115.700 0.054 0.000 2.546 265 S HA 0.408 4.869 4.470 -0.014 0.000 0.290 265 S C 0.291 174.921 174.600 0.051 0.000 1.290 265 S CA 0.547 58.777 58.200 0.050 0.000 1.069 265 S CB 1.979 65.205 63.200 0.043 0.000 0.846 265 S HN 1.311 nan 8.310 nan 0.000 0.495 266 V N 5.314 125.255 119.914 0.044 0.000 2.459 266 V HA 0.559 4.670 4.120 -0.014 0.000 0.295 266 V C -0.437 175.667 176.094 0.017 0.000 1.029 266 V CA -0.779 61.540 62.300 0.031 0.000 0.874 266 V CB 1.322 33.160 31.823 0.026 0.000 0.985 266 V HN 0.856 nan 8.190 nan 0.000 0.438 267 R N 4.418 124.921 120.500 0.005 0.000 2.514 267 R HA 0.776 5.108 4.340 -0.014 0.000 0.301 267 R C -1.476 174.813 176.300 -0.019 0.000 0.962 267 R CA -0.633 55.471 56.100 0.006 0.000 0.882 267 R CB 2.300 32.614 30.300 0.023 0.000 1.143 267 R HN 0.605 nan 8.270 nan 0.000 0.452 268 V N 1.733 121.645 119.914 -0.004 0.000 2.540 268 V HA 0.759 4.871 4.120 -0.014 0.000 0.302 268 V C 0.234 176.338 176.094 0.018 0.000 1.035 268 V CA -0.668 61.632 62.300 0.001 0.000 0.873 268 V CB 1.908 33.745 31.823 0.025 0.000 0.992 268 V HN 0.986 nan 8.190 nan 0.000 0.428 269 G N 1.667 110.487 108.800 0.035 0.000 2.694 269 G HA2 0.892 4.844 3.960 -0.014 0.000 0.290 269 G HA3 0.892 4.844 3.960 -0.014 0.000 0.290 269 G C -0.620 174.220 174.900 -0.099 0.000 1.386 269 G CA -0.295 44.736 45.100 -0.116 0.000 0.872 269 G HN 1.213 nan 8.290 nan 0.000 0.475 270 G N -1.262 107.154 108.800 -0.640 0.000 2.466 270 G HA2 0.499 4.451 3.960 -0.014 0.000 0.291 270 G HA3 0.499 4.451 3.960 -0.014 0.000 0.291 270 G C -1.434 173.062 174.900 -0.674 0.000 1.460 270 G CA -0.911 43.963 45.100 -0.375 0.000 0.791 270 G HN 0.674 nan 8.290 nan 0.000 0.505 271 H N -0.945 118.080 119.070 -0.076 0.000 2.629 271 H HA 0.501 5.049 4.556 -0.014 0.000 0.357 271 H C -0.313 174.963 175.328 -0.086 0.000 1.121 271 H CA 0.299 56.350 56.048 0.006 0.000 1.406 271 H CB 1.849 31.687 29.762 0.128 0.000 1.456 271 H HN 0.244 nan 8.280 nan 0.000 0.579 272 V N 3.655 123.620 119.914 0.085 0.000 2.638 272 V HA 0.149 4.261 4.120 -0.014 0.000 0.306 272 V C -0.413 175.741 176.094 0.100 0.000 1.052 272 V CA -0.913 61.399 62.300 0.020 0.000 0.885 272 V CB 2.045 33.830 31.823 -0.063 0.000 0.999 272 V HN 0.656 nan 8.190 nan 0.000 0.424 273 Q N 3.338 123.168 119.800 0.050 0.000 2.342 273 Q HA 0.661 4.992 4.340 -0.014 0.000 0.267 273 Q C -1.342 174.673 176.000 0.024 0.000 1.038 273 Q CA -0.863 54.968 55.803 0.047 0.000 0.832 273 Q CB 2.822 31.574 28.738 0.023 0.000 1.323 273 Q HN 0.514 nan 8.270 nan 0.000 0.448 274 L N 2.505 123.738 121.223 0.017 0.000 2.272 274 L HA 0.215 4.546 4.340 -0.014 0.000 0.289 274 L C 0.752 177.627 176.870 0.008 0.000 1.032 274 L CA 0.143 54.975 54.840 -0.012 0.000 0.810 274 L CB 0.967 42.966 42.059 -0.100 0.000 1.205 274 L HN 0.566 nan 8.230 nan 0.000 0.422 275 L N 2.922 124.163 121.223 0.030 0.000 2.388 275 L HA 0.579 4.910 4.340 -0.014 0.000 0.209 275 L C 0.514 177.393 176.870 0.015 0.000 1.061 275 L CA 0.483 55.336 54.840 0.023 0.000 0.834 275 L CB -0.017 42.059 42.059 0.027 0.000 1.029 275 L HN 0.677 nan 8.230 nan 0.000 0.473 276 A N -0.645 122.188 122.820 0.021 0.000 2.589 276 A HA 0.679 4.990 4.320 -0.014 0.000 0.296 276 A C -0.947 176.548 177.584 -0.148 0.000 1.062 276 A CA -0.577 51.426 52.037 -0.056 0.000 0.686 276 A CB 1.311 20.269 19.000 -0.070 0.000 1.282 276 A HN -0.007 nan 8.150 nan 0.000 0.404 277 R N 1.427 121.717 120.500 -0.349 0.000 2.393 277 R HA 0.698 5.029 4.340 -0.014 0.000 0.315 277 R C -0.709 175.134 176.300 -0.762 0.000 0.952 277 R CA -0.176 55.426 56.100 -0.830 0.000 0.842 277 R CB 1.427 31.169 30.300 -0.929 0.000 1.163 277 R HN 1.132 nan 8.270 nan 0.000 0.450 278 A N 4.244 126.449 122.820 -1.025 0.000 2.318 278 A HA 0.395 4.706 4.320 -0.014 0.000 0.324 278 A C -0.799 176.305 177.584 -0.801 0.000 1.170 278 A CA -0.745 50.723 52.037 -0.948 0.000 0.810 278 A CB 1.263 19.315 19.000 -1.581 0.000 1.198 278 A HN 0.703 nan 8.150 nan 0.000 0.484 279 E N 2.250 122.165 120.200 -0.475 0.000 2.174 279 E HA 0.304 4.646 4.350 -0.014 0.000 0.282 279 E C -0.647 175.847 176.600 -0.178 0.000 0.992 279 E CA -0.258 55.960 56.400 -0.304 0.000 0.803 279 E CB 1.441 31.019 29.700 -0.204 0.000 1.090 279 E HN 0.610 nan 8.360 nan 0.000 0.396 280 L N 3.995 125.152 121.223 -0.109 0.000 2.380 280 L HA 0.134 4.466 4.340 -0.014 0.000 0.273 280 L C 1.314 178.222 176.870 0.062 0.000 1.138 280 L CA -0.033 54.832 54.840 0.042 0.000 0.832 280 L CB 0.496 42.601 42.059 0.077 0.000 1.124 280 L HN 0.465 nan 8.230 nan 0.000 0.454 281 L N 1.592 122.883 121.223 0.113 0.000 2.664 281 L HA 0.108 4.440 4.340 -0.014 0.000 0.233 281 L C 1.092 178.021 176.870 0.099 0.000 1.113 281 L CA -0.006 54.883 54.840 0.081 0.000 0.896 281 L CB 0.239 42.338 42.059 0.066 0.000 1.163 281 L HN 0.734 nan 8.230 nan 0.000 0.497 282 T N -2.439 112.206 114.554 0.152 0.000 2.849 282 T HA 0.385 4.727 4.350 -0.014 0.000 0.276 282 T C 0.508 175.282 174.700 0.125 0.000 0.971 282 T CA -0.571 61.612 62.100 0.138 0.000 0.949 282 T CB 1.337 70.312 68.868 0.178 0.000 1.093 282 T HN 0.124 nan 8.240 nan 0.000 0.545 283 S N 0.107 115.868 115.700 0.102 0.000 2.580 283 S HA 0.605 5.067 4.470 -0.014 0.000 0.274 283 S C 0.482 175.146 174.600 0.107 0.000 1.329 283 S CA -0.761 57.489 58.200 0.084 0.000 1.036 283 S CB 0.278 63.513 63.200 0.059 0.000 0.919 283 S HN 1.155 nan 8.310 nan 0.000 0.515 284 A N 0.000 122.873 122.820 0.089 0.000 2.254 284 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 284 A CA 0.000 52.095 52.037 0.097 0.000 0.836 284 A CB 0.000 19.045 19.000 0.075 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486