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 3tmk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMGRGKLILI EGLDRTGKTT QCNILYKKLQ PNCKLLKFPE RSTRIGGLIN DATA SEQUENCE EYLTDDSFQL SDQAIHLLFS ANRWEIVDKI KKDLLEGKNI VMDRYVYSGV DATA SEQUENCE AYSAAKGTNG MDLDWCLQPD VGLLKPDLTL FLSTQDXXXX XXXXXXXDER DATA SEQUENCE YETVKFQEKV KQTFMKLLDK EIRKGDESIT IVDVTNKGIQ EVEALIWQIV DATA SEQUENCE EPVLSTHIDH DKFSFF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.126 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 M N 2.321 122.007 119.600 0.144 0.000 2.429 2 M HA 0.386 4.865 4.480 -0.000 0.000 0.334 2 M C 0.111 176.540 176.300 0.215 0.000 1.560 2 M CA 0.618 56.028 55.300 0.184 0.000 1.291 2 M CB 0.098 32.819 32.600 0.203 0.000 1.754 2 M HN 0.730 nan 8.290 nan 0.000 0.456 3 G N 4.350 113.122 108.800 -0.048 0.000 2.849 3 G HA2 0.657 4.617 3.960 -0.000 0.000 0.174 3 G HA3 0.657 4.617 3.960 -0.000 0.000 0.174 3 G C -0.727 173.554 174.900 -1.032 0.000 1.370 3 G CA -0.808 43.948 45.100 -0.573 0.000 1.040 3 G HN 0.749 nan 8.290 nan 0.000 0.582 4 R N -1.613 118.401 120.500 -0.809 0.000 2.923 4 R HA 0.698 5.038 4.340 -0.000 0.000 0.252 4 R C 0.395 176.531 176.300 -0.272 0.000 1.130 4 R CA -0.358 55.435 56.100 -0.512 0.000 1.043 4 R CB 0.672 30.738 30.300 -0.388 0.000 1.205 4 R HN 0.683 nan 8.270 nan 0.000 0.495 5 G N 0.823 109.546 108.800 -0.129 0.000 2.684 5 G HA2 0.267 4.227 3.960 -0.000 0.000 0.255 5 G HA3 0.267 4.227 3.960 -0.000 0.000 0.255 5 G C -0.905 173.940 174.900 -0.092 0.000 1.219 5 G CA -0.575 44.480 45.100 -0.075 0.000 0.901 5 G HN 0.384 nan 8.290 nan 0.000 0.548 6 K N -1.142 119.221 120.400 -0.061 0.000 2.203 6 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 6 K C -0.786 175.799 176.600 -0.026 0.000 0.944 6 K CA -0.668 55.580 56.287 -0.064 0.000 0.829 6 K CB 2.042 34.502 32.500 -0.067 0.000 1.125 6 K HN 0.264 nan 8.250 nan 0.000 0.430 7 L N 3.755 124.961 121.223 -0.027 0.000 2.276 7 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 7 L C -1.347 175.509 176.870 -0.024 0.000 1.024 7 L CA -0.348 54.479 54.840 -0.022 0.000 0.826 7 L CB 0.540 42.585 42.059 -0.023 0.000 1.211 7 L HN 0.493 nan 8.230 nan 0.000 0.422 8 I N 6.343 126.906 120.570 -0.012 0.000 2.312 8 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 8 I C -0.403 175.720 176.117 0.010 0.000 1.008 8 I CA -0.581 60.722 61.300 0.005 0.000 1.226 8 I CB 1.283 39.298 38.000 0.026 0.000 1.371 8 I HN 0.499 nan 8.210 nan 0.000 0.468 9 L N 8.521 129.764 121.223 0.033 0.000 2.307 9 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 9 L C -0.858 176.069 176.870 0.095 0.000 1.023 9 L CA -0.086 54.795 54.840 0.068 0.000 0.810 9 L CB 1.322 43.458 42.059 0.127 0.000 1.231 9 L HN 0.357 nan 8.230 nan 0.000 0.423 10 I N 4.893 125.521 120.570 0.098 0.000 2.406 10 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 10 I C -0.051 176.143 176.117 0.127 0.000 0.999 10 I CA -0.009 61.341 61.300 0.083 0.000 1.124 10 I CB 1.498 39.526 38.000 0.047 0.000 1.289 10 I HN 0.593 nan 8.210 nan 0.000 0.441 11 E N 3.399 123.677 120.200 0.129 0.000 2.393 11 E HA 0.903 5.252 4.350 -0.000 0.000 0.265 11 E C -0.436 176.139 176.600 -0.042 0.000 0.941 11 E CA -0.911 55.610 56.400 0.201 0.000 0.801 11 E CB 2.550 32.492 29.700 0.403 0.000 1.313 11 E HN 0.727 nan 8.360 nan 0.000 0.435 12 G N -0.110 108.646 108.800 -0.073 0.000 2.352 12 G HA2 0.148 4.108 3.960 -0.000 0.000 0.302 12 G HA3 0.148 4.108 3.960 -0.000 0.000 0.302 12 G C -1.018 173.861 174.900 -0.033 0.000 1.370 12 G CA -0.956 43.858 45.100 -0.478 0.000 0.918 12 G HN 0.290 nan 8.290 nan 0.000 0.610 13 L N 0.010 121.203 121.223 -0.051 0.000 2.425 13 L HA 0.302 4.642 4.340 -0.000 0.000 0.225 13 L C 0.826 177.818 176.870 0.204 0.000 1.222 13 L CA -0.323 54.644 54.840 0.212 0.000 0.832 13 L CB 0.117 42.234 42.059 0.097 0.000 1.238 13 L HN 0.609 nan 8.230 nan 0.000 0.533 14 D N -0.736 119.821 120.400 0.262 0.000 2.360 14 D HA 0.203 4.842 4.640 -0.000 0.000 0.242 14 D C -0.236 176.126 176.300 0.102 0.000 1.184 14 D CA -0.160 53.954 54.000 0.191 0.000 0.930 14 D CB 0.245 41.181 40.800 0.226 0.000 1.161 14 D HN 0.296 nan 8.370 nan 0.000 0.447 15 R N -0.560 119.985 120.500 0.075 0.000 3.264 15 R HA -0.152 4.188 4.340 -0.000 0.000 0.251 15 R C -0.153 176.154 176.300 0.011 0.000 0.971 15 R CA 0.854 56.980 56.100 0.043 0.000 0.658 15 R CB -2.472 27.858 30.300 0.049 0.000 1.095 15 R HN 0.643 nan 8.270 nan 0.000 0.443 16 T N -4.154 110.397 114.554 -0.006 0.000 3.275 16 T HA 0.377 4.727 4.350 -0.000 0.000 0.298 16 T C 1.078 175.752 174.700 -0.044 0.000 0.988 16 T CA 0.188 62.259 62.100 -0.048 0.000 0.936 16 T CB 1.392 70.192 68.868 -0.113 0.000 1.159 16 T HN 0.722 nan 8.240 nan 0.000 0.519 17 G N 2.371 111.161 108.800 -0.017 0.000 2.179 17 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 17 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 17 G C 0.838 175.732 174.900 -0.010 0.000 1.010 17 G CA 0.756 45.849 45.100 -0.012 0.000 0.736 17 G HN 0.596 nan 8.290 nan 0.000 0.513 18 K N -0.703 119.693 120.400 -0.008 0.000 2.026 18 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 18 K C 2.625 179.233 176.600 0.013 0.000 1.048 18 K CA 1.848 58.136 56.287 0.001 0.000 0.929 18 K CB -0.335 32.175 32.500 0.017 0.000 0.713 18 K HN 0.386 nan 8.250 nan 0.000 0.439 19 T N 0.776 115.339 114.554 0.015 0.000 2.788 19 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 19 T C 1.944 176.654 174.700 0.015 0.000 1.044 19 T CA 1.710 63.818 62.100 0.013 0.000 1.139 19 T CB -0.388 68.487 68.868 0.011 0.000 0.867 19 T HN 0.273 nan 8.240 nan 0.000 0.454 20 T N 2.296 116.858 114.554 0.013 0.000 2.674 20 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 20 T C 2.159 176.870 174.700 0.018 0.000 1.039 20 T CA 0.982 63.089 62.100 0.013 0.000 1.150 20 T CB -0.277 68.594 68.868 0.005 0.000 0.864 20 T HN 0.277 nan 8.240 nan 0.000 0.427 21 Q N 0.228 120.037 119.800 0.016 0.000 2.170 21 Q HA -0.025 4.315 4.340 -0.000 0.000 0.203 21 Q C 2.695 178.721 176.000 0.044 0.000 0.976 21 Q CA 0.835 56.652 55.803 0.024 0.000 0.858 21 Q CB -0.961 27.787 28.738 0.017 0.000 0.907 21 Q HN 0.559 nan 8.270 nan 0.000 0.433 22 C N 1.095 120.420 119.300 0.042 0.000 2.457 22 C HA -0.027 4.433 4.460 -0.000 0.000 0.278 22 C C 2.403 177.453 174.990 0.101 0.000 1.309 22 C CA 0.236 59.289 59.018 0.057 0.000 1.735 22 C CB -0.888 26.866 27.740 0.022 0.000 1.992 22 C HN 0.521 nan 8.230 nan 0.000 0.493 23 N N 1.132 119.884 118.700 0.088 0.000 2.166 23 N HA -0.021 4.719 4.740 -0.000 0.000 0.186 23 N C 1.539 177.119 175.510 0.117 0.000 1.019 23 N CA 1.220 54.356 53.050 0.143 0.000 0.856 23 N CB -0.341 38.199 38.487 0.088 0.000 0.993 23 N HN 0.509 nan 8.380 nan 0.000 0.426 24 I N 0.489 121.092 120.570 0.056 0.000 2.113 24 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 24 I C 2.254 178.374 176.117 0.006 0.000 1.070 24 I CA 0.693 61.996 61.300 0.006 0.000 1.332 24 I CB -0.306 37.691 38.000 -0.006 0.000 1.044 24 I HN 0.049 nan 8.210 nan 0.000 0.402 25 L N 0.310 121.567 121.223 0.055 0.000 2.043 25 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 25 L C 2.525 179.461 176.870 0.110 0.000 1.075 25 L CA 1.987 56.881 54.840 0.089 0.000 0.752 25 L CB -0.979 41.164 42.059 0.140 0.000 0.891 25 L HN 0.285 nan 8.230 nan 0.000 0.432 26 Y N 0.458 120.760 120.300 0.003 0.000 2.128 26 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 26 Y C 2.460 178.350 175.900 -0.017 0.000 1.154 26 Y CA 2.230 60.329 58.100 -0.002 0.000 1.149 26 Y CB -0.428 38.026 38.460 -0.010 0.000 0.976 26 Y HN 0.187 nan 8.280 nan 0.000 0.505 27 K N 0.224 120.466 120.400 -0.263 0.000 2.057 27 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 27 K C 2.226 178.674 176.600 -0.253 0.000 1.049 27 K CA 1.757 57.831 56.287 -0.356 0.000 0.931 27 K CB -0.226 32.156 32.500 -0.198 0.000 0.714 27 K HN 0.162 nan 8.250 nan 0.000 0.440 28 K N 0.769 121.058 120.400 -0.185 0.000 2.063 28 K HA -0.090 4.229 4.320 -0.000 0.000 0.208 28 K C 1.558 178.069 176.600 -0.148 0.000 1.048 28 K CA 1.211 57.371 56.287 -0.212 0.000 0.928 28 K CB 0.052 32.375 32.500 -0.296 0.000 0.713 28 K HN 0.066 nan 8.250 nan 0.000 0.442 29 L N 0.363 121.543 121.223 -0.072 0.000 2.558 29 L HA 0.064 4.404 4.340 -0.000 0.000 0.225 29 L C 0.912 177.761 176.870 -0.036 0.000 1.128 29 L CA -0.108 54.736 54.840 0.007 0.000 0.868 29 L CB -0.083 42.039 42.059 0.104 0.000 1.006 29 L HN 0.245 nan 8.230 nan 0.000 0.454 30 Q N 1.139 120.852 119.800 -0.146 0.000 2.474 30 Q HA 0.009 4.349 4.340 -0.000 0.000 0.256 30 Q C -1.164 174.786 176.000 -0.084 0.000 1.048 30 Q CA -0.878 54.833 55.803 -0.153 0.000 0.922 30 Q CB 0.913 29.468 28.738 -0.306 0.000 1.288 30 Q HN -0.029 nan 8.270 nan 0.000 0.484 31 P HA -0.027 nan 4.420 nan 0.000 0.234 31 P C -0.076 177.229 177.300 0.009 0.000 1.175 31 P CA 0.646 63.724 63.100 -0.036 0.000 0.801 31 P CB 0.219 31.906 31.700 -0.021 0.000 0.891 32 N N 0.239 118.951 118.700 0.019 0.000 3.210 32 N HA 0.096 4.836 4.740 -0.000 0.000 0.314 32 N C -1.252 174.299 175.510 0.067 0.000 1.291 32 N CA -0.063 53.013 53.050 0.042 0.000 1.202 32 N CB -1.164 37.344 38.487 0.035 0.000 1.475 32 N HN 0.049 nan 8.380 nan 0.000 0.554 33 C N 1.155 120.519 119.300 0.107 0.000 3.171 33 C HA 0.500 4.960 4.460 -0.000 0.000 0.336 33 C C -1.578 173.588 174.990 0.294 0.000 1.198 33 C CA -0.972 58.153 59.018 0.178 0.000 1.319 33 C CB 0.882 28.742 27.740 0.199 0.000 1.682 33 C HN 0.415 nan 8.230 nan 0.000 0.497 34 K N 3.365 123.866 120.400 0.169 0.000 2.267 34 K HA 0.733 5.052 4.320 -0.000 0.000 0.246 34 K C -1.401 175.069 176.600 -0.216 0.000 0.954 34 K CA -0.726 55.571 56.287 0.016 0.000 0.824 34 K CB 2.379 34.869 32.500 -0.016 0.000 1.167 34 K HN 0.493 nan 8.250 nan 0.000 0.431 35 L N 2.421 123.313 121.223 -0.551 0.000 2.346 35 L HA 0.542 4.882 4.340 -0.000 0.000 0.276 35 L C -1.611 175.040 176.870 -0.366 0.000 1.006 35 L CA -0.858 53.622 54.840 -0.601 0.000 0.817 35 L CB 1.487 42.891 42.059 -1.091 0.000 1.272 35 L HN 0.587 nan 8.230 nan 0.000 0.421 36 L N 4.556 125.607 121.223 -0.287 0.000 2.464 36 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 36 L C -1.319 175.353 176.870 -0.331 0.000 0.965 36 L CA -0.372 54.274 54.840 -0.324 0.000 0.833 36 L CB 1.717 43.577 42.059 -0.331 0.000 1.296 36 L HN 0.735 nan 8.230 nan 0.000 0.405 37 K N 3.696 123.873 120.400 -0.373 0.000 2.324 37 K HA 0.709 5.028 4.320 -0.000 0.000 0.253 37 K C -1.844 174.551 176.600 -0.341 0.000 0.932 37 K CA -0.382 55.755 56.287 -0.251 0.000 0.799 37 K CB 1.237 33.660 32.500 -0.128 0.000 1.154 37 K HN 0.448 nan 8.250 nan 0.000 0.425 38 F N 3.985 123.970 119.950 0.058 0.000 2.520 38 F HA 0.427 4.954 4.527 -0.000 0.000 0.322 38 F C -1.935 173.919 175.800 0.090 0.000 1.103 38 F CA -2.421 55.630 58.000 0.085 0.000 0.926 38 F CB 1.613 40.682 39.000 0.115 0.000 1.154 38 F HN 0.438 nan 8.300 nan 0.000 0.453 39 P HA -0.005 nan 4.420 nan 0.000 0.268 39 P C -0.490 176.946 177.300 0.227 0.000 1.205 39 P CA -0.097 63.247 63.100 0.406 0.000 0.771 39 P CB 0.884 32.795 31.700 0.353 0.000 0.858 40 E N 3.276 123.623 120.200 0.245 0.000 1.936 40 E HA 0.054 4.404 4.350 -0.000 0.000 0.267 40 E C 0.787 177.416 176.600 0.049 0.000 1.076 40 E CA -0.240 56.187 56.400 0.045 0.000 0.870 40 E CB 0.176 29.873 29.700 -0.005 0.000 1.093 40 E HN 0.285 nan 8.360 nan 0.000 0.411 41 R N 1.045 121.554 120.500 0.015 0.000 2.357 41 R HA -0.075 4.265 4.340 -0.000 0.000 0.202 41 R C 2.020 178.310 176.300 -0.018 0.000 1.047 41 R CA 0.782 56.877 56.100 -0.009 0.000 1.034 41 R CB 0.017 30.306 30.300 -0.018 0.000 0.875 41 R HN 0.227 nan 8.270 nan 0.000 0.473 42 S N 0.645 116.337 115.700 -0.013 0.000 2.461 42 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 42 S C 1.191 175.788 174.600 -0.005 0.000 1.005 42 S CA 0.711 58.903 58.200 -0.013 0.000 0.942 42 S CB -0.110 63.079 63.200 -0.019 0.000 0.776 42 S HN 0.398 nan 8.310 nan 0.000 0.514 43 T N -0.533 114.024 114.554 0.005 0.000 2.824 43 T HA 0.421 4.771 4.350 -0.000 0.000 0.277 43 T C 1.228 175.928 174.700 0.001 0.000 0.975 43 T CA -0.886 61.221 62.100 0.011 0.000 0.966 43 T CB 0.644 69.531 68.868 0.030 0.000 1.054 43 T HN 0.148 nan 8.240 nan 0.000 0.533 44 R N 0.291 120.794 120.500 0.005 0.000 2.075 44 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 44 R C 2.362 178.657 176.300 -0.009 0.000 1.126 44 R CA 1.125 57.226 56.100 0.000 0.000 0.963 44 R CB -1.077 29.228 30.300 0.009 0.000 0.858 44 R HN 0.683 nan 8.270 nan 0.000 0.435 45 I N 0.762 121.330 120.570 -0.005 0.000 2.226 45 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 45 I C 2.594 178.678 176.117 -0.056 0.000 1.100 45 I CA 1.590 62.876 61.300 -0.023 0.000 1.374 45 I CB -0.683 37.313 38.000 -0.007 0.000 1.057 45 I HN 0.269 nan 8.210 nan 0.000 0.413 46 G N 0.324 109.106 108.800 -0.029 0.000 2.422 46 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 46 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 46 G C 1.741 176.595 174.900 -0.077 0.000 1.146 46 G CA 0.802 45.878 45.100 -0.040 0.000 0.769 46 G HN 0.500 nan 8.290 nan 0.000 0.547 47 G N 0.838 109.600 108.800 -0.064 0.000 2.422 47 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 47 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 47 G C 1.799 176.613 174.900 -0.143 0.000 1.146 47 G CA 0.718 45.769 45.100 -0.083 0.000 0.769 47 G HN 0.428 nan 8.290 nan 0.000 0.547 48 L N 0.008 121.154 121.223 -0.129 0.000 2.046 48 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 48 L C 2.865 179.558 176.870 -0.294 0.000 1.077 48 L CA 0.706 55.441 54.840 -0.175 0.000 0.747 48 L CB -0.330 41.707 42.059 -0.036 0.000 0.896 48 L HN 0.214 nan 8.230 nan 0.000 0.432 49 I N -0.172 120.234 120.570 -0.274 0.000 2.179 49 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 49 I C 2.349 178.321 176.117 -0.242 0.000 1.088 49 I CA 1.407 62.481 61.300 -0.376 0.000 1.357 49 I CB -0.466 37.232 38.000 -0.503 0.000 1.051 49 I HN 0.342 nan 8.210 nan 0.000 0.409 50 N N 1.228 119.811 118.700 -0.195 0.000 2.036 50 N HA -0.252 4.488 4.740 -0.000 0.000 0.195 50 N C 1.766 177.149 175.510 -0.211 0.000 1.037 50 N CA 1.859 54.821 53.050 -0.148 0.000 0.855 50 N CB -0.130 38.287 38.487 -0.116 0.000 1.033 50 N HN 0.294 nan 8.380 nan 0.000 0.423 51 E N -1.214 118.776 120.200 -0.350 0.000 2.070 51 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 51 E C 1.806 178.065 176.600 -0.568 0.000 1.004 51 E CA 1.363 57.436 56.400 -0.545 0.000 0.805 51 E CB -0.361 28.743 29.700 -0.994 0.000 0.744 51 E HN 0.559 nan 8.360 nan 0.000 0.451 52 Y N 1.291 121.166 120.300 -0.709 0.000 2.181 52 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 52 Y C 2.028 177.819 175.900 -0.182 0.000 1.146 52 Y CA 1.398 59.309 58.100 -0.315 0.000 1.164 52 Y CB -0.152 38.203 38.460 -0.176 0.000 0.982 52 Y HN -0.050 nan 8.280 nan 0.000 0.515 53 L N -0.660 120.546 121.223 -0.029 0.000 2.044 53 L HA -0.166 4.173 4.340 -0.000 0.000 0.205 53 L C 2.575 179.367 176.870 -0.131 0.000 1.075 53 L CA 1.892 56.674 54.840 -0.097 0.000 0.747 53 L CB -0.936 41.094 42.059 -0.048 0.000 0.903 53 L HN 0.371 nan 8.230 nan 0.000 0.435 54 T N -4.420 110.066 114.554 -0.114 0.000 3.043 54 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 54 T C 0.604 175.256 174.700 -0.080 0.000 1.094 54 T CA 0.263 62.312 62.100 -0.085 0.000 1.127 54 T CB -0.036 68.788 68.868 -0.073 0.000 0.905 54 T HN 0.051 nan 8.240 nan 0.000 0.490 55 D N 0.887 121.226 120.400 -0.101 0.000 2.454 55 D HA 0.289 4.929 4.640 -0.000 0.000 0.247 55 D C -0.324 175.934 176.300 -0.070 0.000 1.129 55 D CA -0.653 53.315 54.000 -0.053 0.000 0.877 55 D CB 1.143 41.942 40.800 -0.003 0.000 1.082 55 D HN -0.123 nan 8.370 nan 0.000 0.537 56 D N 1.105 121.459 120.400 -0.077 0.000 2.389 56 D HA -0.075 4.565 4.640 -0.000 0.000 0.221 56 D C 1.200 177.465 176.300 -0.057 0.000 0.974 56 D CA 0.777 54.718 54.000 -0.098 0.000 0.923 56 D CB 0.392 41.158 40.800 -0.056 0.000 0.892 56 D HN 0.203 nan 8.370 nan 0.000 0.518 57 S N -0.611 115.087 115.700 -0.004 0.000 2.492 57 S HA 0.086 4.556 4.470 -0.000 0.000 0.218 57 S C 0.519 175.158 174.600 0.064 0.000 1.016 57 S CA -0.615 57.597 58.200 0.020 0.000 0.916 57 S CB 0.198 63.412 63.200 0.024 0.000 0.791 57 S HN 0.253 nan 8.310 nan 0.000 0.513 58 F N 4.552 124.458 119.950 -0.073 0.000 2.541 58 F HA 0.119 4.646 4.527 -0.000 0.000 0.378 58 F C 0.382 176.172 175.800 -0.018 0.000 1.068 58 F CA -0.233 57.747 58.000 -0.033 0.000 1.199 58 F CB 0.412 39.400 39.000 -0.020 0.000 1.091 58 F HN 0.039 nan 8.300 nan 0.000 0.555 59 Q N 6.944 126.618 119.800 -0.210 0.000 2.274 59 Q HA 0.510 4.850 4.340 -0.000 0.000 0.256 59 Q C -1.331 174.650 176.000 -0.032 0.000 0.927 59 Q CA -0.807 54.947 55.803 -0.081 0.000 0.939 59 Q CB 2.256 30.931 28.738 -0.105 0.000 1.201 59 Q HN 0.622 nan 8.270 nan 0.000 0.426 60 L N 1.501 122.844 121.223 0.200 0.000 2.611 60 L HA 0.193 4.533 4.340 -0.000 0.000 0.260 60 L C -0.427 176.590 176.870 0.244 0.000 0.924 60 L CA -0.201 54.782 54.840 0.239 0.000 0.901 60 L CB 2.176 44.482 42.059 0.411 0.000 1.369 60 L HN 0.743 nan 8.230 nan 0.000 0.415 61 S N 1.678 117.459 115.700 0.136 0.000 2.573 61 S HA 0.143 4.613 4.470 -0.000 0.000 0.277 61 S C 0.672 175.355 174.600 0.137 0.000 1.346 61 S CA -0.082 58.185 58.200 0.111 0.000 1.034 61 S CB 0.614 63.848 63.200 0.057 0.000 0.879 61 S HN 0.646 nan 8.310 nan 0.000 0.528 62 D N 1.808 122.281 120.400 0.123 0.000 2.133 62 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 62 D C 2.038 178.436 176.300 0.164 0.000 0.997 62 D CA 1.782 55.868 54.000 0.144 0.000 0.840 62 D CB -0.382 40.464 40.800 0.077 0.000 0.947 62 D HN 0.709 nan 8.370 nan 0.000 0.452 63 Q N 0.514 120.375 119.800 0.102 0.000 2.084 63 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 63 Q C 2.150 178.314 176.000 0.273 0.000 0.978 63 Q CA 1.548 57.471 55.803 0.200 0.000 0.844 63 Q CB -0.415 28.354 28.738 0.052 0.000 0.898 63 Q HN 0.275 nan 8.270 nan 0.000 0.426 64 A N 0.401 123.315 122.820 0.156 0.000 1.858 64 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 64 A C 2.104 179.733 177.584 0.075 0.000 1.190 64 A CA 1.439 53.544 52.037 0.114 0.000 0.617 64 A CB -0.748 18.298 19.000 0.076 0.000 0.827 64 A HN 0.377 nan 8.150 nan 0.000 0.443 65 I N -0.770 119.811 120.570 0.018 0.000 2.226 65 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 65 I C 2.204 178.348 176.117 0.045 0.000 1.100 65 I CA 2.364 63.565 61.300 -0.165 0.000 1.374 65 I CB -0.602 37.049 38.000 -0.581 0.000 1.057 65 I HN 0.586 nan 8.210 nan 0.000 0.413 66 H N 0.296 119.467 119.070 0.169 0.000 2.319 66 H HA -0.179 4.377 4.556 -0.000 0.000 0.297 66 H C 2.033 177.465 175.328 0.172 0.000 1.097 66 H CA 2.461 58.668 56.048 0.265 0.000 1.285 66 H CB -0.286 29.662 29.762 0.311 0.000 1.368 66 H HN 0.393 nan 8.280 nan 0.000 0.495 67 L N -0.273 121.056 121.223 0.177 0.000 2.291 67 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 67 L C 2.344 179.211 176.870 -0.005 0.000 1.120 67 L CA 0.408 55.286 54.840 0.063 0.000 0.799 67 L CB -0.201 41.929 42.059 0.119 0.000 0.925 67 L HN 0.344 nan 8.230 nan 0.000 0.446 68 L N -1.569 119.633 121.223 -0.035 0.000 2.072 68 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 68 L C 2.528 179.329 176.870 -0.115 0.000 1.079 68 L CA 1.089 55.869 54.840 -0.100 0.000 0.752 68 L CB -0.417 41.526 42.059 -0.192 0.000 0.906 68 L HN 0.136 nan 8.230 nan 0.000 0.436 69 F N -0.011 119.849 119.950 -0.151 0.000 2.126 69 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 69 F C 3.013 178.652 175.800 -0.269 0.000 1.096 69 F CA 1.783 59.665 58.000 -0.197 0.000 1.255 69 F CB -0.693 38.166 39.000 -0.236 0.000 0.997 69 F HN 0.010 nan 8.300 nan 0.000 0.479 70 S N -0.604 115.041 115.700 -0.092 0.000 2.387 70 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 70 S C 2.249 176.859 174.600 0.017 0.000 1.026 70 S CA 0.935 59.048 58.200 -0.146 0.000 0.972 70 S CB -0.460 62.654 63.200 -0.143 0.000 0.814 70 S HN 0.280 nan 8.310 nan 0.000 0.477 71 A N 1.656 124.512 122.820 0.060 0.000 2.015 71 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 71 A C 1.988 179.629 177.584 0.096 0.000 1.163 71 A CA 1.400 53.514 52.037 0.129 0.000 0.646 71 A CB -0.967 18.066 19.000 0.055 0.000 0.806 71 A HN 0.772 nan 8.150 nan 0.000 0.448 72 N N -0.389 118.327 118.700 0.026 0.000 2.166 72 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 72 N C 1.949 177.497 175.510 0.064 0.000 1.019 72 N CA 1.188 54.279 53.050 0.068 0.000 0.856 72 N CB -0.088 38.446 38.487 0.078 0.000 0.993 72 N HN 0.523 nan 8.380 nan 0.000 0.426 73 R N -0.620 119.743 120.500 -0.229 0.000 2.073 73 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 73 R C 1.940 178.134 176.300 -0.177 0.000 1.120 73 R CA 1.306 57.132 56.100 -0.457 0.000 0.967 73 R CB -0.375 29.389 30.300 -0.894 0.000 0.862 73 R HN 0.367 nan 8.270 nan 0.000 0.436 74 W N 2.121 123.368 121.300 -0.087 0.000 2.392 74 W HA -0.155 4.505 4.660 -0.000 0.000 0.279 74 W C 2.070 178.596 176.519 0.013 0.000 1.225 74 W CA 1.164 58.487 57.345 -0.036 0.000 1.233 74 W CB 0.080 29.501 29.460 -0.066 0.000 1.122 74 W HN 0.298 nan 8.180 nan 0.000 0.561 75 E N -0.397 119.943 120.200 0.232 0.000 2.427 75 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 75 E C 1.543 178.236 176.600 0.155 0.000 1.028 75 E CA 0.992 57.494 56.400 0.171 0.000 0.864 75 E CB -0.306 29.471 29.700 0.128 0.000 0.813 75 E HN 0.328 nan 8.360 nan 0.000 0.514 76 I N -0.033 120.645 120.570 0.181 0.000 4.032 76 I HA -0.043 4.127 4.170 -0.000 0.000 0.313 76 I C 1.995 178.202 176.117 0.150 0.000 1.272 76 I CA -0.044 61.361 61.300 0.175 0.000 1.307 76 I CB 0.805 38.957 38.000 0.254 0.000 1.155 76 I HN -0.005 nan 8.210 nan 0.000 0.431 77 V N 1.375 121.368 119.914 0.132 0.000 2.527 77 V HA -0.349 3.771 4.120 -0.000 0.000 0.255 77 V C 1.838 177.975 176.094 0.071 0.000 1.081 77 V CA 2.401 64.747 62.300 0.077 0.000 1.092 77 V CB -0.395 31.391 31.823 -0.061 0.000 0.673 77 V HN 0.437 nan 8.190 nan 0.000 0.470 78 D N -0.965 119.491 120.400 0.092 0.000 2.183 78 D HA -0.125 4.515 4.640 -0.000 0.000 0.203 78 D C 2.105 178.440 176.300 0.058 0.000 0.969 78 D CA 0.941 54.984 54.000 0.072 0.000 0.842 78 D CB -0.052 40.798 40.800 0.082 0.000 0.957 78 D HN 0.457 nan 8.370 nan 0.000 0.484 79 K N 0.987 121.424 120.400 0.063 0.000 2.103 79 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 79 K C 2.295 178.923 176.600 0.048 0.000 1.052 79 K CA 0.277 56.595 56.287 0.051 0.000 0.945 79 K CB 0.016 32.543 32.500 0.045 0.000 0.722 79 K HN 0.098 nan 8.250 nan 0.000 0.443 80 I N 1.300 121.901 120.570 0.052 0.000 2.099 80 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 80 I C 2.664 178.813 176.117 0.054 0.000 1.066 80 I CA 1.312 62.640 61.300 0.046 0.000 1.324 80 I CB -0.315 37.719 38.000 0.056 0.000 1.037 80 I HN 0.180 nan 8.210 nan 0.000 0.401 81 K N 1.206 121.624 120.400 0.031 0.000 2.063 81 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 81 K C 2.133 178.786 176.600 0.088 0.000 1.048 81 K CA 1.712 58.006 56.287 0.012 0.000 0.928 81 K CB -0.230 32.218 32.500 -0.088 0.000 0.713 81 K HN 0.274 nan 8.250 nan 0.000 0.442 82 K N 0.459 120.901 120.400 0.071 0.000 2.097 82 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 82 K C 1.378 178.032 176.600 0.091 0.000 1.050 82 K CA 1.743 58.079 56.287 0.082 0.000 0.938 82 K CB 0.043 32.580 32.500 0.061 0.000 0.718 82 K HN 0.025 nan 8.250 nan 0.000 0.442 83 D N 1.078 121.526 120.400 0.079 0.000 2.097 83 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 83 D C 2.064 178.418 176.300 0.090 0.000 0.984 83 D CA 1.026 55.070 54.000 0.073 0.000 0.826 83 D CB -0.198 40.634 40.800 0.052 0.000 0.973 83 D HN 0.209 nan 8.370 nan 0.000 0.460 84 L N 0.528 121.817 121.223 0.110 0.000 2.043 84 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 84 L C 2.518 179.470 176.870 0.136 0.000 1.075 84 L CA 0.774 55.685 54.840 0.118 0.000 0.752 84 L CB -0.386 41.790 42.059 0.194 0.000 0.891 84 L HN 0.057 nan 8.230 nan 0.000 0.432 85 L N -0.598 120.752 121.223 0.212 0.000 2.362 85 L HA -0.151 4.189 4.340 -0.000 0.000 0.219 85 L C 1.902 178.924 176.870 0.254 0.000 1.134 85 L CA 0.868 55.880 54.840 0.287 0.000 0.807 85 L CB -0.325 41.898 42.059 0.273 0.000 0.927 85 L HN 0.330 nan 8.230 nan 0.000 0.447 86 E N -0.380 119.913 120.200 0.156 0.000 2.489 86 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 86 E C 1.411 178.079 176.600 0.113 0.000 1.057 86 E CA 0.443 56.917 56.400 0.124 0.000 0.866 86 E CB 0.277 30.029 29.700 0.086 0.000 0.916 86 E HN 0.523 nan 8.360 nan 0.000 0.500 87 G N 1.925 110.784 108.800 0.099 0.000 2.195 87 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 87 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 87 G C 0.151 175.067 174.900 0.026 0.000 0.984 87 G CA -0.065 45.060 45.100 0.042 0.000 0.633 87 G HN 0.186 nan 8.290 nan 0.000 0.525 88 K N 1.154 121.581 120.400 0.045 0.000 2.326 88 K HA 0.333 4.653 4.320 -0.000 0.000 0.275 88 K C 0.059 176.680 176.600 0.036 0.000 1.018 88 K CA -0.384 55.930 56.287 0.045 0.000 0.962 88 K CB 0.476 33.009 32.500 0.055 0.000 0.953 88 K HN 0.202 nan 8.250 nan 0.000 0.475 89 N N 1.876 120.602 118.700 0.042 0.000 2.495 89 N HA 0.409 5.148 4.740 -0.000 0.000 0.280 89 N C -0.362 175.177 175.510 0.049 0.000 1.168 89 N CA -0.239 52.833 53.050 0.038 0.000 0.978 89 N CB 1.038 39.556 38.487 0.051 0.000 1.191 89 N HN 0.382 nan 8.380 nan 0.000 0.497 90 I N 0.840 121.428 120.570 0.031 0.000 2.534 90 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 90 I C -0.694 175.425 176.117 0.003 0.000 1.077 90 I CA -0.839 60.468 61.300 0.011 0.000 1.051 90 I CB 2.254 40.245 38.000 -0.014 0.000 1.234 90 I HN -0.024 nan 8.210 nan 0.000 0.425 91 V N 6.828 126.741 119.914 -0.001 0.000 2.394 91 V HA 0.519 4.639 4.120 -0.000 0.000 0.282 91 V C -0.117 175.941 176.094 -0.059 0.000 1.031 91 V CA -0.416 61.886 62.300 0.003 0.000 0.881 91 V CB 1.598 33.453 31.823 0.052 0.000 0.982 91 V HN 0.740 nan 8.190 nan 0.000 0.451 92 M N 4.310 123.886 119.600 -0.041 0.000 2.326 92 M HA 0.573 5.053 4.480 -0.000 0.000 0.292 92 M C -1.770 174.536 176.300 0.010 0.000 1.081 92 M CA -0.543 54.722 55.300 -0.058 0.000 0.919 92 M CB 2.111 34.660 32.600 -0.084 0.000 1.634 92 M HN 0.615 nan 8.290 nan 0.000 0.451 93 D N 5.286 125.693 120.400 0.013 0.000 2.329 93 D HA 0.502 5.142 4.640 -0.000 0.000 0.232 93 D C -0.813 175.589 176.300 0.169 0.000 1.088 93 D CA 0.778 54.821 54.000 0.072 0.000 0.835 93 D CB 0.732 41.551 40.800 0.031 0.000 1.078 93 D HN 0.762 nan 8.370 nan 0.000 0.495 94 R N 1.212 121.855 120.500 0.238 0.000 1.375 94 R HA -0.227 4.113 4.340 -0.000 0.000 0.445 94 R C -1.337 175.247 176.300 0.474 0.000 1.333 94 R CA 0.245 56.543 56.100 0.330 0.000 1.298 94 R CB -0.938 29.519 30.300 0.261 0.000 3.461 94 R HN 0.657 nan 8.270 nan 0.000 0.516 95 Y N -0.232 120.180 120.300 0.188 0.000 2.494 95 Y HA 0.185 4.735 4.550 -0.000 0.000 0.270 95 Y C 1.048 176.831 175.900 -0.195 0.000 1.701 95 Y CA 0.113 58.221 58.100 0.013 0.000 1.059 95 Y CB -0.088 38.436 38.460 0.107 0.000 3.760 95 Y HN 0.151 nan 8.280 nan 0.000 0.272 96 V N 1.221 120.689 119.914 -0.743 0.000 2.324 96 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 96 V C 1.742 177.476 176.094 -0.599 0.000 1.060 96 V CA 2.752 64.455 62.300 -0.995 0.000 1.042 96 V CB -0.953 29.756 31.823 -1.857 0.000 0.650 96 V HN 0.769 nan 8.190 nan 0.000 0.450 97 Y N 0.258 120.487 120.300 -0.119 0.000 2.165 97 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 97 Y C 2.904 178.740 175.900 -0.106 0.000 1.155 97 Y CA 1.764 59.868 58.100 0.007 0.000 1.164 97 Y CB -0.900 37.747 38.460 0.311 0.000 0.978 97 Y HN 0.137 nan 8.280 nan 0.000 0.513 98 S N -0.428 115.394 115.700 0.203 0.000 2.383 98 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 98 S C 2.399 176.961 174.600 -0.063 0.000 1.026 98 S CA 0.977 59.273 58.200 0.160 0.000 0.981 98 S CB -0.864 62.484 63.200 0.247 0.000 0.818 98 S HN 0.653 nan 8.310 nan 0.000 0.472 99 G N 1.143 109.813 108.800 -0.217 0.000 2.459 99 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 99 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 99 G C 1.458 176.291 174.900 -0.112 0.000 1.183 99 G CA 1.248 46.163 45.100 -0.308 0.000 0.776 99 G HN 0.432 nan 8.290 nan 0.000 0.552 100 V N 1.511 121.348 119.914 -0.128 0.000 2.307 100 V HA -0.072 4.048 4.120 -0.000 0.000 0.245 100 V C 3.331 179.368 176.094 -0.095 0.000 1.045 100 V CA 1.977 64.253 62.300 -0.040 0.000 1.024 100 V CB -0.899 30.856 31.823 -0.112 0.000 0.651 100 V HN 0.494 nan 8.190 nan 0.000 0.449 101 A N -0.865 121.786 122.820 -0.283 0.000 1.883 101 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 101 A C 2.086 179.458 177.584 -0.354 0.000 1.186 101 A CA 2.083 53.824 52.037 -0.493 0.000 0.624 101 A CB -0.830 17.380 19.000 -1.318 0.000 0.822 101 A HN 0.563 nan 8.150 nan 0.000 0.444 102 Y N 0.326 120.465 120.300 -0.267 0.000 2.242 102 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 102 Y C 3.065 178.970 175.900 0.007 0.000 1.137 102 Y CA 1.504 59.527 58.100 -0.128 0.000 1.181 102 Y CB -0.298 38.107 38.460 -0.091 0.000 0.989 102 Y HN 0.274 nan 8.280 nan 0.000 0.527 103 S N -0.428 115.384 115.700 0.186 0.000 2.357 103 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 103 S C 2.303 176.960 174.600 0.096 0.000 1.031 103 S CA 0.941 59.260 58.200 0.199 0.000 0.982 103 S CB -0.600 62.823 63.200 0.371 0.000 0.853 103 S HN 0.482 nan 8.310 nan 0.000 0.458 104 A N 1.319 124.165 122.820 0.043 0.000 2.070 104 A HA 0.176 4.496 4.320 -0.000 0.000 0.220 104 A C 2.199 179.792 177.584 0.015 0.000 1.159 104 A CA 1.466 53.510 52.037 0.012 0.000 0.656 104 A CB -0.776 18.216 19.000 -0.013 0.000 0.800 104 A HN 0.493 nan 8.150 nan 0.000 0.453 105 A N 0.105 122.935 122.820 0.016 0.000 2.067 105 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 105 A C 1.955 179.675 177.584 0.227 0.000 1.158 105 A CA 1.492 53.560 52.037 0.051 0.000 0.661 105 A CB -0.366 18.548 19.000 -0.143 0.000 0.801 105 A HN 0.576 nan 8.150 nan 0.000 0.452 106 K N -1.130 119.387 120.400 0.194 0.000 2.283 106 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 106 K C 1.186 177.808 176.600 0.038 0.000 1.048 106 K CA 0.512 56.852 56.287 0.088 0.000 0.948 106 K CB -0.327 32.180 32.500 0.012 0.000 0.742 106 K HN 0.678 nan 8.250 nan 0.000 0.458 107 G N 2.046 110.863 108.800 0.028 0.000 2.249 107 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.273 107 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.273 107 G C -0.065 174.818 174.900 -0.028 0.000 1.036 107 G CA 0.439 45.540 45.100 0.001 0.000 0.824 107 G HN 0.258 nan 8.290 nan 0.000 0.504 108 T N 0.981 115.507 114.554 -0.047 0.000 2.794 108 T HA 0.288 4.638 4.350 -0.000 0.000 0.296 108 T C 0.761 175.387 174.700 -0.123 0.000 0.949 108 T CA -0.376 61.675 62.100 -0.082 0.000 1.101 108 T CB 0.769 69.581 68.868 -0.094 0.000 0.905 108 T HN 0.394 nan 8.240 nan 0.000 0.516 109 N N 2.010 120.641 118.700 -0.115 0.000 2.223 109 N HA -0.063 4.677 4.740 -0.000 0.000 0.271 109 N C 1.447 176.832 175.510 -0.209 0.000 1.315 109 N CA 1.768 54.741 53.050 -0.129 0.000 0.835 109 N CB 0.129 38.552 38.487 -0.107 0.000 1.066 109 N HN 1.012 nan 8.380 nan 0.000 0.486 110 G N 3.447 112.128 108.800 -0.198 0.000 2.234 110 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.260 110 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.260 110 G C 0.463 175.104 174.900 -0.430 0.000 0.987 110 G CA 0.397 45.322 45.100 -0.291 0.000 0.625 110 G HN 0.591 nan 8.290 nan 0.000 0.532 111 M N 2.771 122.155 119.600 -0.360 0.000 3.428 111 M HA 0.304 4.783 4.480 -0.000 0.000 0.229 111 M C 0.095 176.386 176.300 -0.016 0.000 1.299 111 M CA -0.312 54.824 55.300 -0.274 0.000 1.405 111 M CB 0.157 32.571 32.600 -0.310 0.000 1.119 111 M HN 0.436 nan 8.290 nan 0.000 0.613 112 D N -0.267 120.172 120.400 0.065 0.000 2.466 112 D HA 0.220 4.860 4.640 -0.000 0.000 0.262 112 D C 1.020 177.376 176.300 0.092 0.000 1.177 112 D CA -0.693 53.343 54.000 0.061 0.000 1.035 112 D CB 0.811 41.637 40.800 0.044 0.000 1.105 112 D HN 0.208 nan 8.370 nan 0.000 0.551 113 L N -0.513 120.738 121.223 0.047 0.000 1.997 113 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 113 L C 2.008 178.902 176.870 0.040 0.000 1.074 113 L CA 1.927 56.785 54.840 0.030 0.000 0.763 113 L CB -0.420 41.649 42.059 0.017 0.000 0.890 113 L HN 0.490 nan 8.230 nan 0.000 0.434 114 D N -1.173 119.261 120.400 0.057 0.000 2.123 114 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 114 D C 1.804 178.131 176.300 0.045 0.000 0.992 114 D CA 1.580 55.610 54.000 0.049 0.000 0.833 114 D CB -0.087 40.749 40.800 0.061 0.000 0.954 114 D HN 0.448 nan 8.370 nan 0.000 0.455 115 W N 1.209 122.480 121.300 -0.048 0.000 2.379 115 W HA -0.200 4.460 4.660 -0.000 0.000 0.307 115 W C 2.511 178.983 176.519 -0.080 0.000 1.200 115 W CA 0.971 58.280 57.345 -0.061 0.000 1.297 115 W CB -0.592 28.818 29.460 -0.084 0.000 1.140 115 W HN -0.024 nan 8.180 nan 0.000 0.507 116 C N 0.265 119.567 119.300 0.003 0.000 2.411 116 C HA -0.194 4.266 4.460 -0.000 0.000 0.279 116 C C 2.663 177.607 174.990 -0.077 0.000 1.288 116 C CA 1.151 60.065 59.018 -0.175 0.000 1.764 116 C CB -1.689 26.032 27.740 -0.031 0.000 1.974 116 C HN 0.502 nan 8.230 nan 0.000 0.498 117 L N 0.795 121.951 121.223 -0.111 0.000 2.131 117 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 117 L C 2.511 179.288 176.870 -0.155 0.000 1.087 117 L CA 1.864 56.627 54.840 -0.129 0.000 0.767 117 L CB -0.908 41.105 42.059 -0.078 0.000 0.917 117 L HN 0.205 nan 8.230 nan 0.000 0.441 118 Q N 0.433 120.117 119.800 -0.194 0.000 2.118 118 Q HA -0.201 4.139 4.340 -0.000 0.000 0.211 118 Q C 0.003 175.916 176.000 -0.145 0.000 0.998 118 Q CA 2.605 58.301 55.803 -0.177 0.000 0.872 118 Q CB -2.365 26.225 28.738 -0.247 0.000 0.925 118 Q HN 0.443 nan 8.270 nan 0.000 0.414 119 P HA -0.091 nan 4.420 nan 0.000 0.219 119 P C 0.500 177.878 177.300 0.130 0.000 1.146 119 P CA 1.222 64.270 63.100 -0.088 0.000 0.808 119 P CB -0.008 31.613 31.700 -0.131 0.000 0.779 120 D N -1.309 119.088 120.400 -0.006 0.000 2.333 120 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 120 D C 0.413 176.739 176.300 0.042 0.000 0.984 120 D CA 0.237 54.186 54.000 -0.085 0.000 0.873 120 D CB -0.122 40.401 40.800 -0.462 0.000 0.935 120 D HN -0.027 nan 8.370 nan 0.000 0.521 121 V N 0.464 120.438 119.914 0.100 0.000 2.644 121 V HA 0.253 4.373 4.120 -0.000 0.000 0.305 121 V C 1.682 177.959 176.094 0.306 0.000 1.053 121 V CA 1.499 63.899 62.300 0.168 0.000 1.186 121 V CB 0.730 32.605 31.823 0.087 0.000 0.895 121 V HN 0.515 nan 8.190 nan 0.000 0.490 122 G N 3.905 112.883 108.800 0.297 0.000 2.238 122 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 122 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 122 G C 0.068 175.185 174.900 0.362 0.000 0.996 122 G CA -0.146 45.139 45.100 0.308 0.000 0.632 122 G HN 0.552 nan 8.290 nan 0.000 0.503 123 L N 1.794 123.114 121.223 0.161 0.000 2.380 123 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 123 L C 1.336 178.412 176.870 0.342 0.000 1.138 123 L CA -0.703 54.063 54.840 -0.123 0.000 0.832 123 L CB 0.830 42.597 42.059 -0.488 0.000 1.124 123 L HN 0.147 nan 8.230 nan 0.000 0.454 124 L N 3.928 125.307 121.223 0.259 0.000 2.543 124 L HA -0.037 4.303 4.340 -0.000 0.000 0.285 124 L C 0.532 177.529 176.870 0.211 0.000 1.236 124 L CA 0.561 55.446 54.840 0.076 0.000 0.871 124 L CB -0.127 41.914 42.059 -0.029 0.000 1.121 124 L HN 0.541 nan 8.230 nan 0.000 0.501 125 K N 3.774 124.155 120.400 -0.030 0.000 2.118 125 K HA 0.366 4.686 4.320 -0.000 0.000 0.267 125 K C -2.249 174.368 176.600 0.029 0.000 0.991 125 K CA -1.645 54.602 56.287 -0.067 0.000 0.916 125 K CB 1.071 33.335 32.500 -0.393 0.000 1.041 125 K HN 0.250 nan 8.250 nan 0.000 0.455 126 P HA 0.071 nan 4.420 nan 0.000 0.274 126 P C -0.365 176.936 177.300 0.002 0.000 1.231 126 P CA -0.268 62.846 63.100 0.024 0.000 0.790 126 P CB 0.627 32.353 31.700 0.043 0.000 0.951 127 D N 0.042 120.426 120.400 -0.025 0.000 2.178 127 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 127 D C 0.566 176.845 176.300 -0.035 0.000 0.974 127 D CA 1.517 55.486 54.000 -0.052 0.000 0.841 127 D CB 0.128 40.882 40.800 -0.077 0.000 0.953 127 D HN 0.168 nan 8.370 nan 0.000 0.478 128 L N -0.580 120.636 121.223 -0.010 0.000 2.445 128 L HA 0.418 4.758 4.340 -0.000 0.000 0.262 128 L C -1.405 175.486 176.870 0.036 0.000 0.974 128 L CA -0.225 54.614 54.840 -0.002 0.000 0.822 128 L CB 2.678 44.723 42.059 -0.023 0.000 1.339 128 L HN -0.367 nan 8.230 nan 0.000 0.409 129 T N 5.830 120.410 114.554 0.042 0.000 2.890 129 T HA 0.555 4.905 4.350 -0.000 0.000 0.295 129 T C -1.240 173.481 174.700 0.035 0.000 0.993 129 T CA -0.294 61.847 62.100 0.069 0.000 0.979 129 T CB 0.925 69.839 68.868 0.077 0.000 0.967 129 T HN 0.360 nan 8.240 nan 0.000 0.441 130 L N 4.027 125.281 121.223 0.051 0.000 2.272 130 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 130 L C -0.612 176.296 176.870 0.063 0.000 1.032 130 L CA -0.852 54.010 54.840 0.037 0.000 0.810 130 L CB 0.658 42.727 42.059 0.016 0.000 1.205 130 L HN 0.638 nan 8.230 nan 0.000 0.422 131 F N 5.395 125.279 119.950 -0.110 0.000 2.361 131 F HA 0.411 4.937 4.527 -0.000 0.000 0.364 131 F C -0.205 175.506 175.800 -0.147 0.000 1.120 131 F CA -0.810 57.087 58.000 -0.171 0.000 1.102 131 F CB 0.687 39.546 39.000 -0.235 0.000 1.183 131 F HN 0.250 nan 8.300 nan 0.000 0.476 132 L N 6.046 126.860 121.223 -0.683 0.000 2.363 132 L HA 0.222 4.562 4.340 -0.000 0.000 0.286 132 L C 0.478 176.838 176.870 -0.849 0.000 1.106 132 L CA -0.201 54.307 54.840 -0.553 0.000 0.859 132 L CB 0.197 42.056 42.059 -0.333 0.000 1.223 132 L HN 0.606 nan 8.230 nan 0.000 0.446 133 S N 2.720 118.063 115.700 -0.595 0.000 2.541 133 S HA 0.624 5.094 4.470 -0.000 0.000 0.283 133 S C -0.282 174.193 174.600 -0.208 0.000 1.196 133 S CA -0.266 57.676 58.200 -0.430 0.000 1.062 133 S CB 1.714 64.834 63.200 -0.133 0.000 1.009 133 S HN 0.636 nan 8.310 nan 0.000 0.502 134 T N 2.190 116.657 114.554 -0.145 0.000 2.883 134 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 134 T C -0.159 174.518 174.700 -0.037 0.000 1.158 134 T CA -0.518 61.533 62.100 -0.080 0.000 1.007 134 T CB 1.572 70.392 68.868 -0.080 0.000 1.186 134 T HN 0.557 nan 8.240 nan 0.000 0.499 135 Q N 1.071 120.857 119.800 -0.022 0.000 2.398 135 Q HA 0.203 4.543 4.340 -0.000 0.000 0.204 135 Q C 0.058 176.057 176.000 -0.002 0.000 0.932 135 Q CA 0.614 56.413 55.803 -0.007 0.000 0.916 135 Q CB -0.041 28.694 28.738 -0.004 0.000 1.024 135 Q HN 0.628 nan 8.270 nan 0.000 0.504 149 E N 0.803 121.024 120.200 0.034 0.000 4.034 149 E HA 0.311 4.661 4.350 -0.000 0.000 0.297 149 E C 1.138 177.745 176.600 0.012 0.000 1.372 149 E CA -0.550 55.852 56.400 0.003 0.000 1.555 149 E CB 1.310 31.001 29.700 -0.014 0.000 1.488 149 E HN 0.217 nan 8.360 nan 0.000 0.782 150 R N -0.382 120.087 120.500 -0.052 0.000 2.061 150 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 150 R C 2.007 178.426 176.300 0.197 0.000 1.140 150 R CA 1.456 57.534 56.100 -0.036 0.000 0.940 150 R CB -0.193 29.965 30.300 -0.236 0.000 0.839 150 R HN 0.451 nan 8.270 nan 0.000 0.429 151 Y N 1.452 121.881 120.300 0.215 0.000 2.583 151 Y HA 0.068 4.618 4.550 -0.000 0.000 0.293 151 Y C 0.406 176.537 175.900 0.384 0.000 1.157 151 Y CA 0.012 58.335 58.100 0.371 0.000 1.315 151 Y CB -0.282 38.526 38.460 0.580 0.000 1.021 151 Y HN 0.002 nan 8.280 nan 0.000 0.536 152 E N 1.789 122.212 120.200 0.372 0.000 2.574 152 E HA -0.004 4.346 4.350 -0.000 0.000 0.306 152 E C -0.268 176.477 176.600 0.243 0.000 1.166 152 E CA 0.381 56.942 56.400 0.268 0.000 1.263 152 E CB -0.694 29.105 29.700 0.166 0.000 1.078 152 E HN 0.197 nan 8.360 nan 0.000 0.481 153 T N -0.381 114.363 114.554 0.317 0.000 2.786 153 T HA 0.182 4.532 4.350 -0.000 0.000 0.283 153 T C 1.739 176.570 174.700 0.219 0.000 0.992 153 T CA -0.696 61.563 62.100 0.266 0.000 0.954 153 T CB 1.877 70.950 68.868 0.341 0.000 0.934 153 T HN -0.015 nan 8.240 nan 0.000 0.440 154 V N 2.586 122.589 119.914 0.148 0.000 2.287 154 V HA -0.180 3.939 4.120 -0.000 0.000 0.248 154 V C 2.578 178.738 176.094 0.110 0.000 1.053 154 V CA 1.504 63.868 62.300 0.107 0.000 1.027 154 V CB -0.742 31.128 31.823 0.079 0.000 0.646 154 V HN 0.714 nan 8.190 nan 0.000 0.447 155 K N -0.128 120.348 120.400 0.127 0.000 2.209 155 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 155 K C 1.785 178.499 176.600 0.190 0.000 1.048 155 K CA 1.531 57.895 56.287 0.128 0.000 0.940 155 K CB -0.358 32.212 32.500 0.116 0.000 0.729 155 K HN 0.466 nan 8.250 nan 0.000 0.451 156 F N 0.586 120.565 119.950 0.047 0.000 2.274 156 F HA 0.062 4.589 4.527 -0.000 0.000 0.288 156 F C 1.812 177.622 175.800 0.016 0.000 1.069 156 F CA 0.701 58.720 58.000 0.032 0.000 1.343 156 F CB -0.225 38.808 39.000 0.055 0.000 1.089 156 F HN -0.034 nan 8.300 nan 0.000 0.517 157 Q N 1.109 120.844 119.800 -0.109 0.000 2.173 157 Q HA -0.265 4.075 4.340 -0.000 0.000 0.208 157 Q C 1.872 177.747 176.000 -0.209 0.000 0.989 157 Q CA 2.175 57.844 55.803 -0.222 0.000 0.872 157 Q CB -0.725 28.010 28.738 -0.004 0.000 0.909 157 Q HN 0.620 nan 8.270 nan 0.000 0.420 158 E N 0.819 120.962 120.200 -0.096 0.000 2.147 158 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 158 E C 1.788 178.328 176.600 -0.100 0.000 1.005 158 E CA 1.358 57.724 56.400 -0.057 0.000 0.810 158 E CB -0.041 29.656 29.700 -0.004 0.000 0.736 158 E HN 0.322 nan 8.360 nan 0.000 0.460 159 K N 0.774 121.063 120.400 -0.185 0.000 2.211 159 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 159 K C 2.222 178.652 176.600 -0.284 0.000 1.052 159 K CA 0.962 57.139 56.287 -0.184 0.000 0.973 159 K CB -0.821 31.624 32.500 -0.092 0.000 0.766 159 K HN 0.261 nan 8.250 nan 0.000 0.466 160 V N 0.604 120.210 119.914 -0.513 0.000 3.380 160 V HA -0.019 4.101 4.120 -0.000 0.000 0.268 160 V C 2.159 178.171 176.094 -0.136 0.000 1.168 160 V CA 1.101 63.091 62.300 -0.516 0.000 1.156 160 V CB -0.361 30.838 31.823 -1.040 0.000 0.785 160 V HN 0.142 nan 8.190 nan 0.000 0.487 161 K N 0.209 120.580 120.400 -0.048 0.000 1.973 161 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 161 K C 2.294 178.936 176.600 0.070 0.000 1.045 161 K CA 2.309 58.659 56.287 0.104 0.000 0.937 161 K CB -0.258 32.273 32.500 0.051 0.000 0.721 161 K HN 0.554 nan 8.250 nan 0.000 0.438 162 Q N -0.100 119.700 119.800 -0.000 0.000 2.045 162 Q HA -0.164 4.175 4.340 -0.000 0.000 0.206 162 Q C 2.054 178.039 176.000 -0.025 0.000 0.991 162 Q CA 2.567 58.362 55.803 -0.012 0.000 0.851 162 Q CB -0.939 27.785 28.738 -0.022 0.000 0.911 162 Q HN 0.381 nan 8.270 nan 0.000 0.418 163 T N 0.554 115.071 114.554 -0.063 0.000 2.665 163 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 163 T C 1.450 176.096 174.700 -0.089 0.000 1.035 163 T CA 1.443 63.484 62.100 -0.098 0.000 1.151 163 T CB -0.544 68.215 68.868 -0.180 0.000 0.862 163 T HN 0.108 nan 8.240 nan 0.000 0.438 164 F N 1.155 121.001 119.950 -0.173 0.000 2.095 164 F HA -0.089 4.437 4.527 -0.000 0.000 0.298 164 F C 2.415 178.008 175.800 -0.344 0.000 1.104 164 F CA 1.012 58.846 58.000 -0.277 0.000 1.232 164 F CB -0.489 38.267 39.000 -0.406 0.000 0.987 164 F HN 0.045 nan 8.300 nan 0.000 0.475 165 M N -0.190 119.369 119.600 -0.068 0.000 2.099 165 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 165 M C 2.104 178.372 176.300 -0.053 0.000 1.067 165 M CA 1.452 56.686 55.300 -0.111 0.000 1.124 165 M CB -1.331 31.232 32.600 -0.063 0.000 1.353 165 M HN 0.043 nan 8.290 nan 0.000 0.410 166 K N 0.085 120.470 120.400 -0.026 0.000 2.034 166 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 166 K C 2.038 178.647 176.600 0.016 0.000 1.051 166 K CA 1.479 57.762 56.287 -0.007 0.000 0.931 166 K CB -0.776 31.719 32.500 -0.009 0.000 0.715 166 K HN 0.167 nan 8.250 nan 0.000 0.446 167 L N 1.581 122.823 121.223 0.031 0.000 2.046 167 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 167 L C 2.060 179.018 176.870 0.146 0.000 1.077 167 L CA 1.376 56.277 54.840 0.102 0.000 0.747 167 L CB -0.379 41.764 42.059 0.140 0.000 0.896 167 L HN 0.140 nan 8.230 nan 0.000 0.432 168 L N -0.708 120.547 121.223 0.053 0.000 2.017 168 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 168 L C 2.296 179.167 176.870 0.002 0.000 1.073 168 L CA 1.440 56.259 54.840 -0.035 0.000 0.745 168 L CB -0.867 41.069 42.059 -0.205 0.000 0.894 168 L HN 0.265 nan 8.230 nan 0.000 0.432 169 D N 0.225 120.621 120.400 -0.008 0.000 2.116 169 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 169 D C 1.996 178.314 176.300 0.029 0.000 0.998 169 D CA 1.653 55.654 54.000 0.003 0.000 0.836 169 D CB -0.266 40.533 40.800 -0.002 0.000 0.951 169 D HN 0.353 nan 8.370 nan 0.000 0.449 170 K N 0.973 121.402 120.400 0.048 0.000 2.020 170 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 170 K C 1.944 178.591 176.600 0.079 0.000 1.050 170 K CA 1.601 57.925 56.287 0.063 0.000 0.929 170 K CB -0.139 32.407 32.500 0.076 0.000 0.714 170 K HN -0.178 nan 8.250 nan 0.000 0.443 171 E N 0.677 120.952 120.200 0.125 0.000 2.209 171 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 171 E C 1.843 178.484 176.600 0.067 0.000 0.993 171 E CA 0.993 57.472 56.400 0.132 0.000 0.819 171 E CB -0.157 29.698 29.700 0.257 0.000 0.745 171 E HN 0.473 nan 8.360 nan 0.000 0.477 172 I N -0.183 120.414 120.570 0.045 0.000 2.163 172 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 172 I C 2.061 178.188 176.117 0.017 0.000 1.081 172 I CA 0.891 62.202 61.300 0.019 0.000 1.353 172 I CB 0.011 38.014 38.000 0.005 0.000 1.054 172 I HN -0.037 nan 8.210 nan 0.000 0.407 173 R N 0.691 121.204 120.500 0.022 0.000 2.127 173 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 173 R C 1.972 178.284 176.300 0.020 0.000 1.134 173 R CA 1.050 57.161 56.100 0.019 0.000 0.975 173 R CB -0.560 29.752 30.300 0.021 0.000 0.865 173 R HN 0.232 nan 8.270 nan 0.000 0.447 174 K N -0.477 119.940 120.400 0.028 0.000 2.574 174 K HA -0.036 4.283 4.320 -0.000 0.000 0.193 174 K C 0.169 176.778 176.600 0.016 0.000 1.035 174 K CA 0.846 57.148 56.287 0.026 0.000 0.982 174 K CB 0.093 32.614 32.500 0.034 0.000 0.795 174 K HN 0.356 nan 8.250 nan 0.000 0.491 175 G N 1.552 110.359 108.800 0.011 0.000 2.140 175 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.211 175 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.211 175 G C -0.642 174.256 174.900 -0.003 0.000 1.013 175 G CA 0.082 45.184 45.100 0.004 0.000 0.705 175 G HN 0.459 nan 8.290 nan 0.000 0.508 176 D N 0.997 121.397 120.400 0.000 0.000 2.359 176 D HA 0.376 5.016 4.640 -0.000 0.000 0.230 176 D C 0.981 177.276 176.300 -0.008 0.000 1.118 176 D CA -0.302 53.694 54.000 -0.007 0.000 0.844 176 D CB 0.521 41.324 40.800 0.005 0.000 1.059 176 D HN 0.575 nan 8.370 nan 0.000 0.493 177 E N 1.258 121.448 120.200 -0.017 0.000 2.499 177 E HA 0.074 4.424 4.350 -0.000 0.000 0.207 177 E C 0.766 177.351 176.600 -0.024 0.000 1.034 177 E CA -0.195 56.193 56.400 -0.019 0.000 1.098 177 E CB 0.266 29.954 29.700 -0.021 0.000 1.148 177 E HN 0.266 nan 8.360 nan 0.000 0.447 178 S N -0.089 115.599 115.700 -0.021 0.000 2.554 178 S HA 0.241 4.711 4.470 -0.000 0.000 0.226 178 S C 0.473 175.065 174.600 -0.014 0.000 0.980 178 S CA -0.503 57.684 58.200 -0.021 0.000 0.939 178 S CB -0.195 62.994 63.200 -0.019 0.000 0.832 178 S HN 0.142 nan 8.310 nan 0.000 0.486 179 I N 2.606 123.164 120.570 -0.021 0.000 2.321 179 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 179 I C -0.545 175.556 176.117 -0.028 0.000 0.998 179 I CA -0.089 61.188 61.300 -0.037 0.000 1.227 179 I CB 1.670 39.626 38.000 -0.074 0.000 1.368 179 I HN 0.016 nan 8.210 nan 0.000 0.466 180 T N 6.817 121.363 114.554 -0.014 0.000 2.809 180 T HA 0.475 4.825 4.350 -0.000 0.000 0.284 180 T C -0.235 174.481 174.700 0.027 0.000 0.992 180 T CA -0.443 61.656 62.100 -0.002 0.000 0.957 180 T CB 1.220 70.082 68.868 -0.010 0.000 0.942 180 T HN 0.075 nan 8.240 nan 0.000 0.439 181 I N 3.889 124.483 120.570 0.041 0.000 2.352 181 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 181 I C 0.049 176.184 176.117 0.029 0.000 1.036 181 I CA -1.119 60.236 61.300 0.092 0.000 1.336 181 I CB 0.776 38.845 38.000 0.114 0.000 1.407 181 I HN 0.333 nan 8.210 nan 0.000 0.497 182 V N 5.816 125.721 119.914 -0.015 0.000 2.357 182 V HA 0.228 4.348 4.120 -0.000 0.000 0.284 182 V C -0.120 175.929 176.094 -0.076 0.000 1.018 182 V CA -0.881 61.393 62.300 -0.044 0.000 0.841 182 V CB 1.625 33.416 31.823 -0.054 0.000 0.991 182 V HN 0.684 nan 8.190 nan 0.000 0.437 183 D N 4.045 124.416 120.400 -0.049 0.000 2.325 183 D HA 0.239 4.879 4.640 -0.000 0.000 0.251 183 D C 0.631 176.895 176.300 -0.060 0.000 1.196 183 D CA -0.172 53.793 54.000 -0.057 0.000 0.866 183 D CB 1.686 42.468 40.800 -0.030 0.000 1.101 183 D HN 0.423 nan 8.370 nan 0.000 0.476 184 V N 1.197 121.061 119.914 -0.082 0.000 3.121 184 V HA 0.297 4.417 4.120 -0.000 0.000 0.344 184 V C 0.364 176.426 176.094 -0.054 0.000 1.390 184 V CA -0.477 61.782 62.300 -0.068 0.000 1.177 184 V CB -0.543 31.229 31.823 -0.087 0.000 1.163 184 V HN 0.452 nan 8.190 nan 0.000 0.484 185 T N 3.069 117.595 114.554 -0.047 0.000 2.831 185 T HA 0.114 4.464 4.350 -0.000 0.000 0.291 185 T C 0.717 175.403 174.700 -0.024 0.000 0.981 185 T CA 1.256 63.336 62.100 -0.033 0.000 1.174 185 T CB -0.616 68.237 68.868 -0.025 0.000 0.929 185 T HN 0.862 nan 8.240 nan 0.000 0.532 186 N N 0.512 119.200 118.700 -0.020 0.000 2.721 186 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 186 N C -0.551 174.951 175.510 -0.014 0.000 1.072 186 N CA 0.467 53.509 53.050 -0.014 0.000 0.710 186 N CB -0.698 37.783 38.487 -0.010 0.000 0.993 186 N HN 0.451 nan 8.380 nan 0.000 0.547 187 K N 0.301 120.690 120.400 -0.018 0.000 2.203 187 K HA 0.646 4.966 4.320 -0.000 0.000 0.251 187 K C 0.687 177.278 176.600 -0.014 0.000 0.944 187 K CA -0.267 56.011 56.287 -0.016 0.000 0.829 187 K CB 1.566 34.054 32.500 -0.019 0.000 1.125 187 K HN 0.199 nan 8.250 nan 0.000 0.430 188 G N 1.356 110.150 108.800 -0.010 0.000 2.547 188 G HA2 0.200 4.160 3.960 -0.000 0.000 0.291 188 G HA3 0.200 4.160 3.960 -0.000 0.000 0.291 188 G C 0.886 175.780 174.900 -0.010 0.000 1.211 188 G CA -0.552 44.542 45.100 -0.009 0.000 0.950 188 G HN 0.664 nan 8.290 nan 0.000 0.504 189 I N 0.076 120.640 120.570 -0.009 0.000 2.361 189 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 189 I C 2.598 178.711 176.117 -0.008 0.000 1.133 189 I CA 0.902 62.197 61.300 -0.009 0.000 1.413 189 I CB -0.015 37.979 38.000 -0.009 0.000 1.073 189 I HN 0.386 nan 8.210 nan 0.000 0.424 190 Q N 0.345 120.139 119.800 -0.009 0.000 2.163 190 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 190 Q C 1.879 177.878 176.000 -0.001 0.000 0.954 190 Q CA 0.993 56.790 55.803 -0.010 0.000 0.851 190 Q CB -0.413 28.317 28.738 -0.014 0.000 0.928 190 Q HN 0.552 nan 8.270 nan 0.000 0.459 191 E N 0.732 120.931 120.200 -0.001 0.000 2.031 191 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 191 E C 2.034 178.639 176.600 0.008 0.000 0.994 191 E CA 1.305 57.707 56.400 0.003 0.000 0.800 191 E CB 0.277 29.976 29.700 -0.002 0.000 0.752 191 E HN 0.097 nan 8.360 nan 0.000 0.447 192 V N 1.368 121.283 119.914 0.001 0.000 2.515 192 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 192 V C 2.351 178.457 176.094 0.020 0.000 1.058 192 V CA 1.948 64.249 62.300 0.001 0.000 1.064 192 V CB -0.519 31.296 31.823 -0.013 0.000 0.675 192 V HN 0.352 nan 8.190 nan 0.000 0.461 193 E N 0.451 120.663 120.200 0.021 0.000 2.150 193 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 193 E C 2.201 178.848 176.600 0.078 0.000 0.985 193 E CA 1.274 57.697 56.400 0.038 0.000 0.814 193 E CB -0.067 29.637 29.700 0.007 0.000 0.752 193 E HN 0.585 nan 8.360 nan 0.000 0.466 194 A N 0.980 123.838 122.820 0.063 0.000 1.897 194 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 194 A C 2.175 179.825 177.584 0.110 0.000 1.181 194 A CA 0.617 52.711 52.037 0.096 0.000 0.620 194 A CB -0.484 18.549 19.000 0.056 0.000 0.821 194 A HN 0.273 nan 8.150 nan 0.000 0.443 195 L N -0.503 120.759 121.223 0.065 0.000 2.131 195 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 195 L C 2.330 179.230 176.870 0.050 0.000 1.092 195 L CA 0.967 55.833 54.840 0.043 0.000 0.759 195 L CB -0.385 41.684 42.059 0.017 0.000 0.903 195 L HN 0.394 nan 8.230 nan 0.000 0.435 196 I N -1.691 118.927 120.570 0.080 0.000 2.333 196 I HA -0.278 3.891 4.170 -0.000 0.000 0.246 196 I C 2.357 178.563 176.117 0.148 0.000 1.106 196 I CA 1.060 62.414 61.300 0.090 0.000 1.411 196 I CB -0.314 37.743 38.000 0.095 0.000 1.082 196 I HN 0.486 nan 8.210 nan 0.000 0.420 197 W N 2.133 123.425 121.300 -0.012 0.000 2.374 197 W HA -0.255 4.405 4.660 -0.000 0.000 0.288 197 W C 2.391 178.904 176.519 -0.011 0.000 1.218 197 W CA 1.366 58.704 57.345 -0.011 0.000 1.245 197 W CB -0.005 29.449 29.460 -0.011 0.000 1.126 197 W HN 0.273 nan 8.180 nan 0.000 0.545 198 Q N 0.514 120.318 119.800 0.006 0.000 2.096 198 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 198 Q C 2.095 178.000 176.000 -0.158 0.000 0.982 198 Q CA 2.405 58.155 55.803 -0.088 0.000 0.850 198 Q CB -0.384 28.347 28.738 -0.012 0.000 0.901 198 Q HN 0.367 nan 8.270 nan 0.000 0.422 199 I N -0.837 119.663 120.570 -0.117 0.000 2.400 199 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 199 I C 2.086 178.099 176.117 -0.174 0.000 1.109 199 I CA 0.357 61.588 61.300 -0.115 0.000 1.425 199 I CB 0.037 38.002 38.000 -0.059 0.000 1.094 199 I HN 0.044 nan 8.210 nan 0.000 0.425 200 V N 0.808 120.598 119.914 -0.207 0.000 2.379 200 V HA -0.252 3.867 4.120 -0.000 0.000 0.245 200 V C 2.464 178.268 176.094 -0.482 0.000 1.044 200 V CA 1.939 64.088 62.300 -0.252 0.000 1.036 200 V CB -0.591 31.159 31.823 -0.122 0.000 0.664 200 V HN 0.459 nan 8.190 nan 0.000 0.453 201 E N 0.749 120.393 120.200 -0.927 0.000 2.086 201 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 201 E C -0.117 176.189 176.600 -0.491 0.000 1.012 201 E CA 2.168 57.919 56.400 -1.082 0.000 0.812 201 E CB -0.861 27.978 29.700 -1.435 0.000 0.743 201 E HN 0.521 nan 8.360 nan 0.000 0.453 202 P HA -0.139 nan 4.420 nan 0.000 0.216 202 P C 1.671 178.870 177.300 -0.168 0.000 1.153 202 P CA 1.034 64.008 63.100 -0.210 0.000 0.848 202 P CB -0.091 31.511 31.700 -0.163 0.000 0.787 203 V N 0.463 120.274 119.914 -0.171 0.000 2.282 203 V HA -0.227 3.892 4.120 -0.000 0.000 0.249 203 V C 2.685 178.708 176.094 -0.118 0.000 1.057 203 V CA 1.595 63.818 62.300 -0.128 0.000 1.032 203 V CB -1.314 30.440 31.823 -0.115 0.000 0.645 203 V HN 0.010 nan 8.190 nan 0.000 0.447 204 L N 0.903 122.043 121.223 -0.138 0.000 2.187 204 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 204 L C 2.615 179.443 176.870 -0.069 0.000 1.100 204 L CA 2.583 57.368 54.840 -0.090 0.000 0.765 204 L CB -1.527 40.485 42.059 -0.078 0.000 0.904 204 L HN 0.669 nan 8.230 nan 0.000 0.437 205 S N -3.010 112.641 115.700 -0.082 0.000 2.501 205 S HA 0.007 4.477 4.470 -0.000 0.000 0.220 205 S C 1.028 175.607 174.600 -0.035 0.000 0.997 205 S CA -0.146 58.024 58.200 -0.049 0.000 0.919 205 S CB -0.473 62.695 63.200 -0.054 0.000 0.778 205 S HN 0.360 nan 8.310 nan 0.000 0.523 206 T N 3.375 117.898 114.554 -0.051 0.000 2.918 206 T HA 0.124 4.474 4.350 -0.000 0.000 0.302 206 T C -0.189 174.498 174.700 -0.021 0.000 1.045 206 T CA -0.157 61.924 62.100 -0.032 0.000 1.114 206 T CB 0.356 69.191 68.868 -0.055 0.000 0.965 206 T HN 0.466 nan 8.240 nan 0.000 0.540 207 H N 2.687 121.709 119.070 -0.079 0.000 2.487 207 H HA 0.475 5.031 4.556 -0.000 0.000 0.333 207 H C -0.940 174.320 175.328 -0.114 0.000 1.114 207 H CA -0.626 55.367 56.048 -0.092 0.000 1.310 207 H CB 0.454 30.172 29.762 -0.073 0.000 1.462 207 H HN 0.475 nan 8.280 nan 0.000 0.516 208 I N 4.519 124.526 120.570 -0.938 0.000 2.499 208 I HA 0.049 4.219 4.170 -0.000 0.000 0.288 208 I C -0.357 175.228 176.117 -0.887 0.000 1.048 208 I CA -0.947 59.933 61.300 -0.700 0.000 1.062 208 I CB 2.006 39.727 38.000 -0.465 0.000 1.238 208 I HN 0.516 nan 8.210 nan 0.000 0.426 209 D N 4.901 125.022 120.400 -0.464 0.000 2.443 209 D HA 0.012 4.652 4.640 -0.000 0.000 0.239 209 D C 1.356 177.502 176.300 -0.256 0.000 1.136 209 D CA 0.257 54.143 54.000 -0.191 0.000 0.879 209 D CB 1.010 41.816 40.800 0.011 0.000 1.195 209 D HN 0.499 nan 8.370 nan 0.000 0.443 210 H N 1.245 120.232 119.070 -0.138 0.000 2.390 210 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 210 H C 1.052 176.321 175.328 -0.099 0.000 1.106 210 H CA 1.635 57.616 56.048 -0.111 0.000 1.297 210 H CB 0.239 30.004 29.762 0.004 0.000 1.375 210 H HN 0.498 nan 8.280 nan 0.000 0.509 211 D N 0.197 120.658 120.400 0.102 0.000 2.336 211 D HA -0.043 4.597 4.640 -0.000 0.000 0.229 211 D C 0.623 176.959 176.300 0.060 0.000 1.061 211 D CA 0.169 54.254 54.000 0.141 0.000 0.875 211 D CB 0.064 40.947 40.800 0.139 0.000 0.904 211 D HN -0.108 nan 8.370 nan 0.000 0.525 212 K N 0.625 120.914 120.400 -0.185 0.000 2.263 212 K HA 0.369 4.688 4.320 -0.000 0.000 0.272 212 K C -1.621 174.690 176.600 -0.481 0.000 1.033 212 K CA -0.620 55.544 56.287 -0.206 0.000 0.884 212 K CB 0.029 32.412 32.500 -0.195 0.000 1.107 212 K HN -0.020 nan 8.250 nan 0.000 0.460 213 F N -0.083 119.795 119.950 -0.120 0.000 2.626 213 F HA 0.374 4.901 4.527 -0.000 0.000 0.311 213 F C 0.272 175.814 175.800 -0.430 0.000 1.088 213 F CA -0.611 57.199 58.000 -0.317 0.000 0.949 213 F CB 2.270 41.000 39.000 -0.450 0.000 1.322 213 F HN 0.301 nan 8.300 nan 0.000 0.461 214 S N 0.776 116.261 115.700 -0.358 0.000 2.566 214 S HA 0.876 5.346 4.470 -0.000 0.000 0.298 214 S C -1.590 172.644 174.600 -0.610 0.000 1.083 214 S CA -0.349 57.654 58.200 -0.328 0.000 0.978 214 S CB 0.771 63.856 63.200 -0.191 0.000 1.073 214 S HN 0.367 nan 8.310 nan 0.000 0.491 215 F N 1.516 121.449 119.950 -0.028 0.000 2.599 215 F HA 0.582 5.109 4.527 -0.000 0.000 0.311 215 F C -0.285 175.461 175.800 -0.090 0.000 1.076 215 F CA -0.904 57.084 58.000 -0.020 0.000 0.937 215 F CB 0.942 39.978 39.000 0.060 0.000 1.282 215 F HN 0.472 nan 8.300 nan 0.000 0.460 216 F N 0.000 120.058 119.950 0.180 0.000 2.286 216 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 216 F CA 0.000 58.036 58.000 0.060 0.000 1.383 216 F CB 0.000 38.962 39.000 -0.063 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574