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 2ux8_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIKPLRKAVF PVAGLGTRFL PATKAMPKEM LPVVDRPLIQ YAVDEAVEAG DATA SEQUENCE IEQMIFVTGR GKSALEDHFD IAYELEATMA ARGKSLDVLD GTRLKPGNIA DATA SEQUENCE YVRQQEPMGL GHAVWCARDI VGDEPFAVLL PDDFMFGQPG CLKQMVDAYN DATA SEQUENCE KVGGNLICAE EVPDDQTHRY GIITPGTQDG VLTEVKGLVE KPAPGTAPSN DATA SEQUENCE LSVIGRYILQ PEVMRILENQ GXXXXXXXQL TDAMQRMIGD QPFHGVTFQG DATA SEQUENCE TRYDCGDKAG FIQANLAVAL SRPDLEPAVR AFAVKALG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.023 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 I N 3.748 124.280 120.570 -0.064 0.000 2.436 3 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 3 I C 0.670 176.775 176.117 -0.020 0.000 1.083 3 I CA -0.463 60.776 61.300 -0.101 0.000 1.372 3 I CB 0.911 38.750 38.000 -0.267 0.000 1.408 3 I HN 0.499 nan 8.210 nan 0.000 0.516 4 K N 8.846 129.288 120.400 0.069 0.000 2.436 4 K HA 0.109 4.429 4.320 -0.000 0.000 0.282 4 K C -2.099 174.624 176.600 0.204 0.000 1.044 4 K CA -1.201 55.158 56.287 0.119 0.000 1.028 4 K CB -0.055 32.520 32.500 0.126 0.000 0.919 4 K HN 0.346 nan 8.250 nan 0.000 0.474 5 P HA -0.042 nan 4.420 nan 0.000 0.269 5 P C -0.782 176.611 177.300 0.155 0.000 1.209 5 P CA -0.428 62.770 63.100 0.163 0.000 0.776 5 P CB 0.627 32.379 31.700 0.086 0.000 0.876 6 L N 4.330 125.642 121.223 0.148 0.000 2.260 6 L HA 0.286 4.626 4.340 -0.000 0.000 0.289 6 L C 1.099 177.984 176.870 0.025 0.000 1.057 6 L CA 0.331 55.181 54.840 0.017 0.000 0.811 6 L CB 0.163 42.164 42.059 -0.096 0.000 1.184 6 L HN 0.337 nan 8.230 nan 0.000 0.429 7 R N 3.414 123.928 120.500 0.024 0.000 2.538 7 R HA 0.288 4.628 4.340 -0.000 0.000 0.372 7 R C -0.577 175.746 176.300 0.038 0.000 0.950 7 R CA -0.247 55.872 56.100 0.033 0.000 1.168 7 R CB 0.758 31.078 30.300 0.034 0.000 1.542 7 R HN 0.472 nan 8.270 nan 0.000 0.536 8 K N 0.574 121.001 120.400 0.045 0.000 2.426 8 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 8 K C -1.361 175.289 176.600 0.083 0.000 0.941 8 K CA -0.715 55.613 56.287 0.068 0.000 0.808 8 K CB 2.675 35.216 32.500 0.070 0.000 1.265 8 K HN -0.019 nan 8.250 nan 0.000 0.432 9 A N 1.601 124.486 122.820 0.109 0.000 2.393 9 A HA 0.638 4.958 4.320 -0.000 0.000 0.306 9 A C -1.157 176.476 177.584 0.081 0.000 1.050 9 A CA -0.696 51.368 52.037 0.046 0.000 0.724 9 A CB 1.427 20.435 19.000 0.013 0.000 1.248 9 A HN 0.353 nan 8.150 nan 0.000 0.424 10 V N 1.999 121.873 119.914 -0.066 0.000 2.459 10 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 10 V C -1.276 174.698 176.094 -0.199 0.000 1.029 10 V CA -0.194 62.105 62.300 -0.003 0.000 0.874 10 V CB 0.981 32.796 31.823 -0.014 0.000 0.985 10 V HN 0.674 nan 8.190 nan 0.000 0.438 11 F N 5.568 125.475 119.950 -0.072 0.000 2.382 11 F HA 0.487 5.014 4.527 -0.000 0.000 0.361 11 F C -2.438 173.252 175.800 -0.183 0.000 1.109 11 F CA -2.867 55.016 58.000 -0.195 0.000 1.031 11 F CB 1.615 40.302 39.000 -0.522 0.000 1.234 11 F HN 0.289 nan 8.300 nan 0.000 0.445 12 P HA 0.149 nan 4.420 nan 0.000 0.280 12 P C -0.030 177.273 177.300 0.004 0.000 1.300 12 P CA 0.011 63.118 63.100 0.012 0.000 0.785 12 P CB 0.810 32.513 31.700 0.006 0.000 0.874 13 V N 0.846 120.760 119.914 0.001 0.000 2.711 13 V HA 0.655 4.775 4.120 -0.000 0.000 0.335 13 V C 0.761 176.878 176.094 0.038 0.000 1.235 13 V CA -0.190 62.106 62.300 -0.007 0.000 1.250 13 V CB 0.318 32.092 31.823 -0.081 0.000 1.469 13 V HN 0.362 nan 8.190 nan 0.000 0.646 14 A N 0.202 123.051 122.820 0.049 0.000 2.535 14 A HA 0.774 5.094 4.320 -0.000 0.000 0.273 14 A C 1.105 178.721 177.584 0.053 0.000 1.267 14 A CA 0.334 52.408 52.037 0.063 0.000 0.940 14 A CB -0.114 18.935 19.000 0.081 0.000 1.101 14 A HN 0.907 nan 8.150 nan 0.000 0.521 15 G N -0.731 108.093 108.800 0.040 0.000 2.503 15 G HA2 0.450 4.410 3.960 -0.000 0.000 0.257 15 G HA3 0.450 4.410 3.960 -0.000 0.000 0.257 15 G C 0.492 175.410 174.900 0.030 0.000 1.214 15 G CA -0.502 44.620 45.100 0.036 0.000 0.839 15 G HN 0.255 nan 8.290 nan 0.000 0.559 16 L N 1.606 122.848 121.223 0.031 0.000 2.629 16 L HA 0.157 4.497 4.340 -0.000 0.000 0.230 16 L C 2.072 178.961 176.870 0.031 0.000 1.151 16 L CA 0.336 55.193 54.840 0.028 0.000 0.924 16 L CB -0.339 41.736 42.059 0.027 0.000 1.137 16 L HN 0.852 nan 8.230 nan 0.000 0.457 17 G N 1.794 110.615 108.800 0.035 0.000 2.473 17 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.307 17 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.307 17 G C 1.295 176.248 174.900 0.089 0.000 0.937 17 G CA 0.943 46.078 45.100 0.059 0.000 0.947 17 G HN 0.562 nan 8.290 nan 0.000 0.513 18 T N -2.193 112.396 114.554 0.060 0.000 2.792 18 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 18 T C 2.167 176.895 174.700 0.048 0.000 1.059 18 T CA 1.714 63.842 62.100 0.046 0.000 1.136 18 T CB -0.298 68.587 68.868 0.028 0.000 0.846 18 T HN 0.650 nan 8.240 nan 0.000 0.489 19 R N -0.314 120.228 120.500 0.070 0.000 2.148 19 R HA 0.116 4.456 4.340 -0.000 0.000 0.227 19 R C 1.289 177.551 176.300 -0.063 0.000 1.103 19 R CA 1.124 57.234 56.100 0.016 0.000 0.983 19 R CB -0.337 29.989 30.300 0.043 0.000 0.874 19 R HN 0.443 nan 8.270 nan 0.000 0.451 20 F N 0.433 120.349 119.950 -0.057 0.000 2.639 20 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 20 F C 0.111 175.870 175.800 -0.069 0.000 1.109 20 F CA -0.522 57.427 58.000 -0.085 0.000 1.335 20 F CB 0.296 39.209 39.000 -0.146 0.000 1.014 20 F HN -0.159 nan 8.300 nan 0.000 0.537 21 L N 2.239 123.502 121.223 0.067 0.000 2.483 21 L HA 0.041 4.381 4.340 -0.000 0.000 0.276 21 L C -0.713 176.164 176.870 0.012 0.000 1.213 21 L CA -1.155 53.706 54.840 0.037 0.000 0.843 21 L CB -0.064 42.005 42.059 0.018 0.000 1.107 21 L HN -0.021 nan 8.230 nan 0.000 0.487 22 P HA 0.055 nan 4.420 nan 0.000 0.249 22 P C 0.951 178.268 177.300 0.027 0.000 1.229 22 P CA 0.539 63.651 63.100 0.020 0.000 0.788 22 P CB 0.407 32.114 31.700 0.012 0.000 1.072 23 A N 1.367 124.213 122.820 0.042 0.000 1.948 23 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 23 A C 1.984 179.573 177.584 0.010 0.000 1.177 23 A CA 2.357 54.413 52.037 0.031 0.000 0.636 23 A CB -1.662 17.371 19.000 0.055 0.000 0.815 23 A HN 0.405 nan 8.150 nan 0.000 0.449 24 T N -3.004 111.567 114.554 0.029 0.000 3.206 24 T HA 0.240 4.590 4.350 -0.000 0.000 0.253 24 T C 1.237 175.944 174.700 0.012 0.000 1.042 24 T CA 0.516 62.620 62.100 0.005 0.000 0.931 24 T CB 0.265 69.145 68.868 0.019 0.000 1.029 24 T HN 0.524 nan 8.240 nan 0.000 0.564 25 K N 1.571 121.979 120.400 0.014 0.000 2.097 25 K HA 0.088 4.408 4.320 -0.000 0.000 0.206 25 K C 1.689 178.294 176.600 0.009 0.000 1.049 25 K CA 1.312 57.607 56.287 0.012 0.000 0.933 25 K CB -0.177 32.330 32.500 0.011 0.000 0.717 25 K HN 0.431 nan 8.250 nan 0.000 0.442 26 A N 0.252 123.074 122.820 0.005 0.000 2.635 26 A HA 0.283 4.603 4.320 -0.000 0.000 0.279 26 A C 0.027 177.612 177.584 0.001 0.000 1.122 26 A CA -0.556 51.483 52.037 0.005 0.000 0.965 26 A CB 0.332 19.335 19.000 0.005 0.000 1.221 26 A HN 0.311 nan 8.150 nan 0.000 0.566 27 M N 1.075 120.671 119.600 -0.006 0.000 2.326 27 M HA 0.501 4.981 4.480 -0.000 0.000 0.306 27 M C -3.173 173.111 176.300 -0.026 0.000 1.054 27 M CA -2.127 53.164 55.300 -0.016 0.000 0.922 27 M CB 2.202 34.785 32.600 -0.027 0.000 1.632 27 M HN -0.145 nan 8.290 nan 0.000 0.436 28 P HA 0.046 nan 4.420 nan 0.000 0.264 28 P C -0.393 176.865 177.300 -0.070 0.000 1.193 28 P CA 0.165 63.252 63.100 -0.021 0.000 0.763 28 P CB 0.412 32.118 31.700 0.009 0.000 0.810 29 K N 2.832 123.176 120.400 -0.092 0.000 2.209 29 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 29 K C 0.740 177.229 176.600 -0.184 0.000 1.048 29 K CA 1.618 57.790 56.287 -0.193 0.000 0.940 29 K CB -0.286 32.105 32.500 -0.181 0.000 0.729 29 K HN 0.232 nan 8.250 nan 0.000 0.451 30 E N 0.253 120.399 120.200 -0.091 0.000 2.472 30 E HA -0.020 4.330 4.350 -0.000 0.000 0.200 30 E C 1.302 177.872 176.600 -0.050 0.000 1.046 30 E CA 0.688 57.056 56.400 -0.052 0.000 0.871 30 E CB 0.043 29.732 29.700 -0.020 0.000 0.806 30 E HN 0.312 nan 8.360 nan 0.000 0.533 31 M N -0.030 119.524 119.600 -0.075 0.000 2.428 31 M HA 0.162 4.642 4.480 -0.000 0.000 0.239 31 M C 0.055 176.301 176.300 -0.090 0.000 1.121 31 M CA 0.062 55.315 55.300 -0.079 0.000 1.019 31 M CB -0.142 32.423 32.600 -0.058 0.000 1.485 31 M HN 0.058 nan 8.290 nan 0.000 0.484 32 L N 3.781 124.917 121.223 -0.145 0.000 2.490 32 L HA 0.086 4.426 4.340 -0.000 0.000 0.274 32 L C -1.838 175.037 176.870 0.009 0.000 1.201 32 L CA -0.941 53.797 54.840 -0.169 0.000 0.869 32 L CB 0.024 41.778 42.059 -0.509 0.000 1.123 32 L HN -0.045 nan 8.230 nan 0.000 0.484 33 P HA 0.119 nan 4.420 nan 0.000 0.292 33 P C -0.943 176.413 177.300 0.094 0.000 1.283 33 P CA -0.383 62.786 63.100 0.115 0.000 0.835 33 P CB 2.226 33.965 31.700 0.063 0.000 1.017 34 V N 5.110 125.007 119.914 -0.028 0.000 2.257 34 V HA 0.263 4.383 4.120 -0.000 0.000 0.269 34 V C 0.788 176.799 176.094 -0.139 0.000 1.040 34 V CA -0.109 61.999 62.300 -0.320 0.000 0.813 34 V CB -0.263 31.077 31.823 -0.805 0.000 1.065 34 V HN 0.545 nan 8.190 nan 0.000 0.457 35 V N 3.551 123.381 119.914 -0.140 0.000 0.508 35 V HA -0.306 3.814 4.120 -0.000 0.000 0.092 35 V C 1.483 177.567 176.094 -0.018 0.000 2.282 35 V CA 2.190 64.440 62.300 -0.084 0.000 3.591 35 V CB -1.752 30.030 31.823 -0.068 0.000 0.878 35 V HN 0.806 nan 8.190 nan 0.000 0.919 36 D N -0.640 119.777 120.400 0.028 0.000 2.457 36 D HA 0.248 4.888 4.640 -0.000 0.000 0.254 36 D C 0.776 177.078 176.300 0.003 0.000 1.097 36 D CA 0.468 54.480 54.000 0.020 0.000 0.870 36 D CB 0.569 41.378 40.800 0.015 0.000 1.253 36 D HN 0.624 nan 8.370 nan 0.000 0.500 37 R N 1.059 121.569 120.500 0.016 0.000 2.686 37 R HA 0.467 4.807 4.340 -0.000 0.000 0.286 37 R C -2.615 173.708 176.300 0.039 0.000 0.969 37 R CA -1.691 54.364 56.100 -0.075 0.000 0.898 37 R CB 2.334 32.394 30.300 -0.400 0.000 1.183 37 R HN -0.115 nan 8.270 nan 0.000 0.456 38 P HA 0.044 nan 4.420 nan 0.000 0.275 38 P C 0.586 177.968 177.300 0.137 0.000 1.228 38 P CA -0.245 62.840 63.100 -0.025 0.000 0.786 38 P CB 0.927 32.496 31.700 -0.219 0.000 0.927 39 L N 2.551 123.869 121.223 0.159 0.000 2.051 39 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 39 L C 2.552 179.591 176.870 0.282 0.000 1.076 39 L CA 1.621 56.614 54.840 0.254 0.000 0.758 39 L CB -0.627 41.500 42.059 0.114 0.000 0.890 39 L HN 0.435 nan 8.230 nan 0.000 0.433 40 I N -0.504 120.163 120.570 0.162 0.000 2.493 40 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 40 I C 2.557 178.837 176.117 0.271 0.000 1.160 40 I CA 1.011 62.413 61.300 0.171 0.000 1.445 40 I CB 0.113 38.171 38.000 0.097 0.000 1.086 40 I HN 0.377 nan 8.210 nan 0.000 0.433 41 Q N 0.722 120.653 119.800 0.219 0.000 2.050 41 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 41 Q C 1.885 177.990 176.000 0.176 0.000 0.980 41 Q CA 2.194 58.122 55.803 0.208 0.000 0.840 41 Q CB -0.715 27.996 28.738 -0.045 0.000 0.898 41 Q HN 0.603 nan 8.270 nan 0.000 0.424 42 Y N -0.112 120.325 120.300 0.228 0.000 2.165 42 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 42 Y C 2.313 178.348 175.900 0.224 0.000 1.155 42 Y CA 1.306 59.556 58.100 0.250 0.000 1.164 42 Y CB -0.598 38.088 38.460 0.377 0.000 0.978 42 Y HN 0.285 nan 8.280 nan 0.000 0.513 43 A N -0.101 122.961 122.820 0.403 0.000 1.902 43 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 43 A C 2.351 180.184 177.584 0.415 0.000 1.181 43 A CA 2.269 54.529 52.037 0.372 0.000 0.623 43 A CB -1.405 17.847 19.000 0.419 0.000 0.818 43 A HN 0.365 nan 8.150 nan 0.000 0.443 44 V N -2.085 118.027 119.914 0.329 0.000 2.548 44 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 44 V C 1.772 178.000 176.094 0.224 0.000 1.055 44 V CA 2.094 64.539 62.300 0.242 0.000 1.065 44 V CB -0.939 30.912 31.823 0.046 0.000 0.681 44 V HN 0.384 nan 8.190 nan 0.000 0.462 45 D N 0.746 121.274 120.400 0.214 0.000 2.104 45 D HA -0.235 4.405 4.640 -0.000 0.000 0.194 45 D C 2.127 178.525 176.300 0.163 0.000 0.994 45 D CA 2.155 56.257 54.000 0.169 0.000 0.830 45 D CB -0.174 40.719 40.800 0.154 0.000 0.959 45 D HN 0.738 nan 8.370 nan 0.000 0.452 46 E N 0.488 120.797 120.200 0.183 0.000 2.070 46 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 46 E C 1.995 178.670 176.600 0.125 0.000 1.004 46 E CA 1.368 57.853 56.400 0.142 0.000 0.805 46 E CB -0.020 29.755 29.700 0.125 0.000 0.744 46 E HN 0.197 nan 8.360 nan 0.000 0.451 47 A N 0.185 123.107 122.820 0.169 0.000 1.898 47 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 47 A C 2.409 180.066 177.584 0.122 0.000 1.181 47 A CA 1.329 53.458 52.037 0.153 0.000 0.620 47 A CB -0.585 18.580 19.000 0.276 0.000 0.819 47 A HN 0.232 nan 8.150 nan 0.000 0.442 48 V N 0.262 120.252 119.914 0.126 0.000 2.343 48 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 48 V C 2.561 178.703 176.094 0.079 0.000 1.051 48 V CA 2.359 64.715 62.300 0.094 0.000 1.036 48 V CB -0.666 31.213 31.823 0.093 0.000 0.654 48 V HN 0.822 nan 8.190 nan 0.000 0.451 49 E N 0.462 120.713 120.200 0.084 0.000 2.153 49 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 49 E C 1.908 178.545 176.600 0.062 0.000 0.988 49 E CA 1.266 57.709 56.400 0.072 0.000 0.811 49 E CB -0.182 29.566 29.700 0.080 0.000 0.746 49 E HN 0.583 nan 8.360 nan 0.000 0.466 50 A N 0.030 122.887 122.820 0.063 0.000 2.235 50 A HA 0.241 4.561 4.320 -0.000 0.000 0.208 50 A C 1.592 179.205 177.584 0.048 0.000 1.172 50 A CA 0.858 52.925 52.037 0.051 0.000 0.786 50 A CB -0.464 18.559 19.000 0.038 0.000 0.804 50 A HN 0.489 nan 8.150 nan 0.000 0.479 51 G N -0.987 107.844 108.800 0.051 0.000 2.141 51 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.242 51 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.242 51 G C 0.088 175.015 174.900 0.046 0.000 0.982 51 G CA 0.207 45.335 45.100 0.047 0.000 0.662 51 G HN 0.454 nan 8.290 nan 0.000 0.527 52 I N 1.070 121.671 120.570 0.053 0.000 2.474 52 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 52 I C 1.333 177.483 176.117 0.056 0.000 1.048 52 I CA 0.060 61.394 61.300 0.056 0.000 1.383 52 I CB 0.983 39.026 38.000 0.072 0.000 1.412 52 I HN 0.422 nan 8.210 nan 0.000 0.531 53 E N 4.592 124.818 120.200 0.043 0.000 2.660 53 E HA 0.139 4.489 4.350 -0.000 0.000 0.216 53 E C -0.229 176.380 176.600 0.015 0.000 0.986 53 E CA -0.327 56.090 56.400 0.028 0.000 1.037 53 E CB 0.676 30.390 29.700 0.022 0.000 1.041 53 E HN 0.501 nan 8.360 nan 0.000 0.480 54 Q N 1.733 121.549 119.800 0.027 0.000 2.444 54 Q HA 0.256 4.596 4.340 -0.000 0.000 0.251 54 Q C -1.435 174.590 176.000 0.041 0.000 0.939 54 Q CA -0.389 55.417 55.803 0.005 0.000 0.740 54 Q CB 1.160 29.900 28.738 0.004 0.000 1.308 54 Q HN 0.018 nan 8.270 nan 0.000 0.461 55 M N 5.123 124.716 119.600 -0.011 0.000 2.144 55 M HA 0.439 4.919 4.480 -0.000 0.000 0.356 55 M C -0.198 176.085 176.300 -0.029 0.000 1.217 55 M CA -0.570 54.770 55.300 0.067 0.000 1.087 55 M CB 0.329 32.808 32.600 -0.202 0.000 1.609 55 M HN 0.721 nan 8.290 nan 0.000 0.467 56 I N 0.406 121.103 120.570 0.213 0.000 2.448 56 I HA 0.500 4.670 4.170 -0.000 0.000 0.281 56 I C -1.469 174.845 176.117 0.328 0.000 1.027 56 I CA -0.628 60.732 61.300 0.100 0.000 1.111 56 I CB 0.996 39.011 38.000 0.024 0.000 1.236 56 I HN 0.202 nan 8.210 nan 0.000 0.452 57 F N 5.808 125.612 119.950 -0.244 0.000 2.411 57 F HA 0.391 4.918 4.527 -0.000 0.000 0.350 57 F C 0.405 176.178 175.800 -0.045 0.000 1.114 57 F CA -1.179 56.723 58.000 -0.164 0.000 1.135 57 F CB 1.828 40.601 39.000 -0.378 0.000 1.120 57 F HN 0.378 nan 8.300 nan 0.000 0.495 58 V N 5.101 125.110 119.914 0.159 0.000 2.311 58 V HA 0.584 4.704 4.120 -0.000 0.000 0.275 58 V C -0.046 176.123 176.094 0.125 0.000 1.022 58 V CA -0.146 62.217 62.300 0.105 0.000 0.830 58 V CB 0.397 32.239 31.823 0.031 0.000 1.012 58 V HN 0.864 nan 8.190 nan 0.000 0.452 59 T N 3.866 118.522 114.554 0.170 0.000 2.910 59 T HA 0.886 5.236 4.350 -0.000 0.000 0.279 59 T C 0.522 175.293 174.700 0.118 0.000 0.989 59 T CA -0.134 62.063 62.100 0.161 0.000 0.968 59 T CB 1.600 70.604 68.868 0.228 0.000 1.135 59 T HN 0.985 nan 8.240 nan 0.000 0.562 60 G N -0.932 107.928 108.800 0.101 0.000 2.990 60 G HA2 0.465 4.425 3.960 -0.000 0.000 0.208 60 G HA3 0.465 4.425 3.960 -0.000 0.000 0.208 60 G C 0.496 175.438 174.900 0.068 0.000 1.334 60 G CA -0.876 44.273 45.100 0.081 0.000 1.024 60 G HN 0.653 nan 8.290 nan 0.000 0.574 61 R N -0.882 119.650 120.500 0.054 0.000 2.052 61 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 61 R C 2.040 178.360 176.300 0.034 0.000 1.145 61 R CA 0.967 57.092 56.100 0.041 0.000 0.952 61 R CB -0.288 30.033 30.300 0.035 0.000 0.847 61 R HN 0.455 nan 8.270 nan 0.000 0.431 62 G N 1.040 109.859 108.800 0.032 0.000 3.574 62 G HA2 0.038 3.998 3.960 -0.000 0.000 0.262 62 G HA3 0.038 3.998 3.960 -0.000 0.000 0.262 62 G C -0.141 174.778 174.900 0.032 0.000 1.231 62 G CA -0.167 44.948 45.100 0.026 0.000 1.608 62 G HN 0.171 nan 8.290 nan 0.000 0.628 63 K N 0.594 121.020 120.400 0.044 0.000 3.167 63 K HA 0.113 4.433 4.320 -0.000 0.000 0.208 63 K C 1.677 178.315 176.600 0.063 0.000 1.159 63 K CA -0.084 56.239 56.287 0.061 0.000 1.018 63 K CB 0.915 33.468 32.500 0.088 0.000 0.927 63 K HN 0.288 nan 8.250 nan 0.000 0.476 64 S N -0.388 115.331 115.700 0.032 0.000 2.423 64 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 64 S C 2.167 176.788 174.600 0.034 0.000 1.014 64 S CA 0.773 58.978 58.200 0.008 0.000 0.965 64 S CB -0.045 63.150 63.200 -0.009 0.000 0.785 64 S HN 0.360 nan 8.310 nan 0.000 0.495 65 A N 1.806 124.659 122.820 0.054 0.000 1.940 65 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 65 A C 2.152 179.822 177.584 0.143 0.000 1.176 65 A CA 1.421 53.501 52.037 0.073 0.000 0.631 65 A CB -0.850 18.181 19.000 0.052 0.000 0.814 65 A HN 0.476 nan 8.150 nan 0.000 0.446 66 L N -0.561 120.778 121.223 0.192 0.000 2.131 66 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 66 L C 2.362 179.534 176.870 0.503 0.000 1.092 66 L CA 2.086 57.149 54.840 0.372 0.000 0.759 66 L CB -0.389 41.914 42.059 0.407 0.000 0.903 66 L HN 0.543 nan 8.230 nan 0.000 0.435 67 E N -1.051 119.290 120.200 0.234 0.000 2.122 67 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 67 E C 1.511 178.162 176.600 0.085 0.000 0.977 67 E CA 0.719 57.128 56.400 0.014 0.000 0.820 67 E CB 0.198 29.655 29.700 -0.405 0.000 0.770 67 E HN 0.441 nan 8.360 nan 0.000 0.462 68 D N -0.544 119.895 120.400 0.064 0.000 2.183 68 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 68 D C 1.685 177.996 176.300 0.020 0.000 0.969 68 D CA 0.915 54.934 54.000 0.031 0.000 0.842 68 D CB -0.283 40.526 40.800 0.014 0.000 0.957 68 D HN 0.279 nan 8.370 nan 0.000 0.484 69 H N -0.494 118.552 119.070 -0.041 0.000 2.422 69 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 69 H C 0.807 175.890 175.328 -0.408 0.000 1.098 69 H CA 1.283 57.185 56.048 -0.242 0.000 1.315 69 H CB -0.193 29.356 29.762 -0.355 0.000 1.382 69 H HN 0.043 nan 8.280 nan 0.000 0.523 70 F N 0.067 120.058 119.950 0.068 0.000 2.730 70 F HA 0.220 4.747 4.527 -0.000 0.000 0.295 70 F C 0.317 176.100 175.800 -0.028 0.000 1.143 70 F CA -0.279 57.726 58.000 0.007 0.000 1.367 70 F CB 0.268 39.301 39.000 0.054 0.000 0.970 70 F HN 0.128 nan 8.300 nan 0.000 0.514 71 D N -0.481 119.939 120.400 0.033 0.000 2.585 71 D HA 0.400 5.039 4.640 -0.000 0.000 0.254 71 D C -0.238 176.044 176.300 -0.029 0.000 1.067 71 D CA -0.610 53.403 54.000 0.022 0.000 1.090 71 D CB 1.759 42.572 40.800 0.022 0.000 1.408 71 D HN -0.170 nan 8.370 nan 0.000 0.554 72 I N 1.066 121.634 120.570 -0.004 0.000 2.556 72 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 72 I C 0.426 176.544 176.117 0.001 0.000 1.114 72 I CA -0.237 61.059 61.300 -0.007 0.000 1.418 72 I CB 1.139 39.162 38.000 0.039 0.000 1.394 72 I HN 0.346 nan 8.210 nan 0.000 0.552 73 A N 6.870 129.667 122.820 -0.038 0.000 3.016 73 A HA 0.131 4.451 4.320 -0.000 0.000 0.303 73 A C 0.805 178.384 177.584 -0.008 0.000 1.507 73 A CA -0.423 51.599 52.037 -0.025 0.000 1.196 73 A CB -0.502 18.455 19.000 -0.072 0.000 1.169 73 A HN 0.824 nan 8.150 nan 0.000 0.544 74 Y N 1.117 121.392 120.300 -0.041 0.000 1.938 74 Y HA -0.394 4.156 4.550 -0.000 0.000 0.253 74 Y C 2.291 178.173 175.900 -0.029 0.000 1.163 74 Y CA 2.884 60.964 58.100 -0.032 0.000 1.086 74 Y CB -0.072 38.372 38.460 -0.027 0.000 0.928 74 Y HN 0.704 nan 8.280 nan 0.000 0.493 75 E N -0.476 119.814 120.200 0.151 0.000 2.085 75 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 75 E C 2.144 178.721 176.600 -0.038 0.000 0.994 75 E CA 1.352 57.794 56.400 0.069 0.000 0.801 75 E CB -0.410 29.345 29.700 0.092 0.000 0.743 75 E HN 0.457 nan 8.360 nan 0.000 0.453 76 L N 1.445 122.642 121.223 -0.043 0.000 1.994 76 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 76 L C 1.920 178.734 176.870 -0.093 0.000 1.071 76 L CA 2.032 56.837 54.840 -0.058 0.000 0.745 76 L CB -0.416 41.611 42.059 -0.053 0.000 0.892 76 L HN 0.109 nan 8.230 nan 0.000 0.431 77 E N -0.396 119.724 120.200 -0.134 0.000 2.209 77 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 77 E C 2.088 178.583 176.600 -0.175 0.000 0.993 77 E CA 1.012 57.320 56.400 -0.154 0.000 0.819 77 E CB -0.291 29.302 29.700 -0.180 0.000 0.745 77 E HN 0.696 nan 8.360 nan 0.000 0.477 78 A N 0.814 123.498 122.820 -0.226 0.000 1.897 78 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 78 A C 2.344 179.866 177.584 -0.103 0.000 1.181 78 A CA 1.524 53.444 52.037 -0.196 0.000 0.620 78 A CB -0.594 18.268 19.000 -0.231 0.000 0.821 78 A HN 0.159 nan 8.150 nan 0.000 0.443 79 T N 0.141 114.647 114.554 -0.079 0.000 2.821 79 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 79 T C 1.907 176.579 174.700 -0.047 0.000 1.046 79 T CA 1.667 63.738 62.100 -0.048 0.000 1.139 79 T CB -0.293 68.554 68.868 -0.035 0.000 0.871 79 T HN 0.421 nan 8.240 nan 0.000 0.454 80 M N 1.029 120.594 119.600 -0.058 0.000 2.200 80 M HA 0.062 4.542 4.480 -0.000 0.000 0.265 80 M C 2.857 179.128 176.300 -0.048 0.000 1.066 80 M CA 1.289 56.559 55.300 -0.049 0.000 1.127 80 M CB -0.436 32.132 32.600 -0.054 0.000 1.379 80 M HN 0.303 nan 8.290 nan 0.000 0.420 81 A N 0.554 123.338 122.820 -0.060 0.000 1.933 81 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 81 A C 2.208 179.768 177.584 -0.041 0.000 1.175 81 A CA 1.765 53.769 52.037 -0.054 0.000 0.628 81 A CB -0.861 18.097 19.000 -0.069 0.000 0.814 81 A HN 0.500 nan 8.150 nan 0.000 0.444 82 A N -1.017 121.779 122.820 -0.040 0.000 2.255 82 A HA 0.103 4.423 4.320 -0.000 0.000 0.206 82 A C 1.538 179.109 177.584 -0.023 0.000 1.193 82 A CA 0.718 52.738 52.037 -0.028 0.000 0.794 82 A CB -0.293 18.692 19.000 -0.026 0.000 0.794 82 A HN 0.527 nan 8.150 nan 0.000 0.481 83 R N -1.978 118.507 120.500 -0.025 0.000 2.592 83 R HA 0.254 4.594 4.340 -0.000 0.000 0.439 83 R C 0.941 177.229 176.300 -0.020 0.000 0.995 83 R CA 0.275 56.363 56.100 -0.020 0.000 1.141 83 R CB 0.220 30.507 30.300 -0.020 0.000 1.495 83 R HN 0.500 nan 8.270 nan 0.000 0.579 84 G N 2.221 111.008 108.800 -0.022 0.000 2.233 84 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.270 84 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.270 84 G C -0.110 174.777 174.900 -0.021 0.000 1.011 84 G CA 0.616 45.704 45.100 -0.020 0.000 0.762 84 G HN 0.249 nan 8.290 nan 0.000 0.511 85 K N 0.673 121.058 120.400 -0.025 0.000 2.258 85 K HA 0.439 4.759 4.320 -0.000 0.000 0.284 85 K C 0.765 177.348 176.600 -0.029 0.000 1.051 85 K CA -0.064 56.208 56.287 -0.025 0.000 0.923 85 K CB 1.307 33.791 32.500 -0.027 0.000 1.046 85 K HN 0.163 nan 8.250 nan 0.000 0.474 86 S N 2.756 118.441 115.700 -0.024 0.000 2.562 86 S HA 0.069 4.539 4.470 -0.000 0.000 0.281 86 S C 0.907 175.488 174.600 -0.031 0.000 1.333 86 S CA -0.502 57.683 58.200 -0.025 0.000 1.052 86 S CB 0.270 63.459 63.200 -0.018 0.000 0.884 86 S HN 0.529 nan 8.310 nan 0.000 0.506 87 L N 3.440 124.642 121.223 -0.035 0.000 2.611 87 L HA 0.177 4.517 4.340 -0.000 0.000 0.229 87 L C 1.130 177.978 176.870 -0.037 0.000 1.137 87 L CA -0.151 54.663 54.840 -0.043 0.000 0.901 87 L CB -0.291 41.736 42.059 -0.053 0.000 1.098 87 L HN 0.546 nan 8.230 nan 0.000 0.456 88 D N 0.741 121.126 120.400 -0.026 0.000 2.182 88 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 88 D C 2.252 178.540 176.300 -0.020 0.000 0.986 88 D CA 1.268 55.257 54.000 -0.019 0.000 0.847 88 D CB -0.135 40.658 40.800 -0.011 0.000 0.942 88 D HN 0.264 nan 8.370 nan 0.000 0.467 89 V N 0.105 120.004 119.914 -0.024 0.000 2.828 89 V HA -0.168 3.952 4.120 -0.000 0.000 0.260 89 V C 2.118 178.189 176.094 -0.037 0.000 1.101 89 V CA 1.056 63.340 62.300 -0.025 0.000 1.123 89 V CB -0.841 30.966 31.823 -0.027 0.000 0.704 89 V HN 0.201 nan 8.190 nan 0.000 0.493 90 L N -0.600 120.594 121.223 -0.049 0.000 2.640 90 L HA 0.303 4.643 4.340 -0.000 0.000 0.230 90 L C 0.012 176.848 176.870 -0.057 0.000 1.123 90 L CA -0.264 54.532 54.840 -0.073 0.000 0.900 90 L CB -0.205 41.797 42.059 -0.095 0.000 1.146 90 L HN 0.216 nan 8.230 nan 0.000 0.484 91 D N 1.602 121.984 120.400 -0.031 0.000 2.450 91 D HA 0.282 4.922 4.640 -0.000 0.000 0.247 91 D C 1.284 177.585 176.300 0.002 0.000 1.162 91 D CA 1.308 55.300 54.000 -0.012 0.000 0.879 91 D CB 1.285 42.083 40.800 -0.003 0.000 1.163 91 D HN 0.293 nan 8.370 nan 0.000 0.472 92 G N 1.986 110.797 108.800 0.019 0.000 2.194 92 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.236 92 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.236 92 G C 1.107 176.058 174.900 0.085 0.000 0.987 92 G CA 0.591 45.725 45.100 0.057 0.000 0.635 92 G HN 0.599 nan 8.290 nan 0.000 0.520 93 T N -2.296 112.259 114.554 0.002 0.000 3.081 93 T HA 0.373 4.723 4.350 -0.000 0.000 0.255 93 T C 0.913 175.600 174.700 -0.022 0.000 1.113 93 T CA 1.148 63.187 62.100 -0.102 0.000 1.082 93 T CB 0.411 69.074 68.868 -0.340 0.000 0.939 93 T HN 0.672 nan 8.240 nan 0.000 0.506 94 R N 0.040 120.565 120.500 0.042 0.000 2.532 94 R HA 0.623 4.963 4.340 -0.000 0.000 0.297 94 R C -1.563 174.783 176.300 0.077 0.000 0.984 94 R CA -0.819 55.324 56.100 0.071 0.000 0.884 94 R CB 0.975 31.278 30.300 0.005 0.000 1.182 94 R HN 0.082 nan 8.270 nan 0.000 0.442 95 L N 2.261 123.534 121.223 0.083 0.000 2.492 95 L HA 0.487 4.827 4.340 -0.000 0.000 0.263 95 L C 0.180 177.060 176.870 0.016 0.000 1.062 95 L CA -0.537 54.325 54.840 0.037 0.000 0.817 95 L CB 0.673 42.734 42.059 0.004 0.000 1.441 95 L HN 0.541 nan 8.230 nan 0.000 0.493 96 K N 0.773 121.176 120.400 0.005 0.000 2.436 96 K HA 0.144 4.464 4.320 -0.000 0.000 0.275 96 K C -2.282 174.314 176.600 -0.007 0.000 0.999 96 K CA -1.318 54.970 56.287 0.001 0.000 0.980 96 K CB 0.480 32.980 32.500 -0.001 0.000 0.919 96 K HN 0.235 nan 8.250 nan 0.000 0.484 97 P HA -0.076 nan 4.420 nan 0.000 0.261 97 P C 0.239 177.531 177.300 -0.014 0.000 1.183 97 P CA 1.122 64.220 63.100 -0.004 0.000 0.761 97 P CB 0.567 32.267 31.700 0.000 0.000 0.785 98 G N 3.381 112.169 108.800 -0.021 0.000 2.258 98 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.233 98 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.233 98 G C 1.087 175.952 174.900 -0.057 0.000 1.006 98 G CA 0.240 45.321 45.100 -0.031 0.000 0.620 98 G HN 0.558 nan 8.290 nan 0.000 0.511 99 N N 0.164 118.826 118.700 -0.064 0.000 2.573 99 N HA 0.199 4.939 4.740 -0.000 0.000 0.187 99 N C 0.308 175.717 175.510 -0.169 0.000 1.107 99 N CA 0.591 53.590 53.050 -0.085 0.000 0.918 99 N CB 0.185 38.636 38.487 -0.060 0.000 0.966 99 N HN 0.459 nan 8.380 nan 0.000 0.448 100 I N 0.792 121.226 120.570 -0.228 0.000 2.468 100 I HA 0.404 4.574 4.170 -0.000 0.000 0.285 100 I C -0.912 174.952 176.117 -0.422 0.000 1.039 100 I CA -0.689 60.327 61.300 -0.473 0.000 1.074 100 I CB 1.788 39.380 38.000 -0.680 0.000 1.228 100 I HN -0.144 nan 8.210 nan 0.000 0.436 101 A N 6.259 128.804 122.820 -0.457 0.000 2.340 101 A HA 0.857 5.176 4.320 -0.000 0.000 0.331 101 A C -1.627 175.732 177.584 -0.376 0.000 1.140 101 A CA -0.323 51.564 52.037 -0.250 0.000 0.801 101 A CB 0.962 19.889 19.000 -0.122 0.000 1.234 101 A HN 0.570 nan 8.150 nan 0.000 0.469 102 Y N 0.297 120.546 120.300 -0.085 0.000 2.446 102 Y HA 0.558 5.108 4.550 -0.000 0.000 0.345 102 Y C 0.110 176.006 175.900 -0.007 0.000 0.984 102 Y CA -0.895 57.196 58.100 -0.015 0.000 1.058 102 Y CB 2.340 40.793 38.460 -0.012 0.000 1.220 102 Y HN 0.696 nan 8.280 nan 0.000 0.455 103 V N 0.395 120.403 119.914 0.156 0.000 2.760 103 V HA 0.679 4.799 4.120 -0.000 0.000 0.309 103 V C -0.815 175.329 176.094 0.084 0.000 1.077 103 V CA -1.369 60.974 62.300 0.071 0.000 0.910 103 V CB 1.937 33.752 31.823 -0.013 0.000 1.008 103 V HN 0.676 nan 8.190 nan 0.000 0.424 104 R N 2.891 123.431 120.500 0.066 0.000 2.308 104 R HA 0.307 4.647 4.340 -0.000 0.000 0.305 104 R C 0.896 177.240 176.300 0.073 0.000 1.053 104 R CA -0.191 55.955 56.100 0.076 0.000 0.957 104 R CB 1.527 31.867 30.300 0.066 0.000 1.022 104 R HN 1.036 nan 8.270 nan 0.000 0.461 105 Q N 2.317 122.174 119.800 0.094 0.000 2.224 105 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 105 Q C 0.085 176.208 176.000 0.205 0.000 0.970 105 Q CA 1.546 57.430 55.803 0.135 0.000 0.865 105 Q CB 0.334 29.163 28.738 0.152 0.000 0.922 105 Q HN 0.683 nan 8.270 nan 0.000 0.445 106 Q N -1.114 118.771 119.800 0.142 0.000 2.645 106 Q HA -0.236 4.104 4.340 -0.000 0.000 0.188 106 Q C -0.694 175.372 176.000 0.111 0.000 2.862 106 Q CA 2.094 57.970 55.803 0.123 0.000 0.227 106 Q CB -1.079 27.741 28.738 0.136 0.000 0.207 106 Q HN 0.630 nan 8.270 nan 0.000 0.418 107 E N 1.693 121.979 120.200 0.142 0.000 2.272 107 E HA 0.417 4.767 4.350 -0.000 0.000 0.269 107 E C -2.753 173.890 176.600 0.072 0.000 0.877 107 E CA -2.307 54.133 56.400 0.067 0.000 0.755 107 E CB 2.265 31.965 29.700 0.001 0.000 1.192 107 E HN 0.032 nan 8.360 nan 0.000 0.422 108 P HA 0.100 nan 4.420 nan 0.000 0.263 108 P C -0.105 177.200 177.300 0.009 0.000 1.601 108 P CA 0.101 63.234 63.100 0.055 0.000 1.161 108 P CB 0.020 31.744 31.700 0.041 0.000 1.730 109 M N 1.567 121.166 119.600 -0.001 0.000 2.475 109 M HA 0.284 4.764 4.480 -0.000 0.000 0.283 109 M C 0.834 177.147 176.300 0.023 0.000 1.165 109 M CA 0.148 55.397 55.300 -0.085 0.000 0.976 109 M CB 0.406 32.768 32.600 -0.395 0.000 1.428 109 M HN 0.437 nan 8.290 nan 0.000 0.495 110 G N 0.842 109.687 108.800 0.074 0.000 2.661 110 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.685 110 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.685 110 G C -0.259 174.703 174.900 0.102 0.000 1.298 110 G CA -0.625 44.519 45.100 0.073 0.000 0.855 110 G HN 0.181 nan 8.290 nan 0.000 0.560 111 L N 1.452 122.713 121.223 0.064 0.000 2.012 111 L HA 0.141 4.481 4.340 -0.000 0.000 0.210 111 L C 2.955 179.854 176.870 0.048 0.000 1.073 111 L CA 3.713 58.577 54.840 0.041 0.000 0.748 111 L CB -1.144 40.922 42.059 0.011 0.000 0.891 111 L HN 1.362 nan 8.230 nan 0.000 0.431 112 G N -1.996 106.840 108.800 0.061 0.000 2.459 112 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.217 112 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.217 112 G C 1.589 176.574 174.900 0.142 0.000 1.183 112 G CA 1.107 46.253 45.100 0.076 0.000 0.776 112 G HN 0.624 nan 8.290 nan 0.000 0.552 113 H N 1.280 120.385 119.070 0.059 0.000 2.352 113 H HA 0.052 4.608 4.556 -0.000 0.000 0.299 113 H C 2.664 178.133 175.328 0.234 0.000 1.097 113 H CA 2.093 58.215 56.048 0.123 0.000 1.311 113 H CB -0.397 29.397 29.762 0.053 0.000 1.377 113 H HN 0.295 nan 8.280 nan 0.000 0.504 114 A N -0.009 122.862 122.820 0.086 0.000 1.865 114 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 114 A C 2.755 180.318 177.584 -0.035 0.000 1.191 114 A CA 2.061 54.098 52.037 0.000 0.000 0.623 114 A CB -1.094 17.932 19.000 0.044 0.000 0.826 114 A HN 0.341 nan 8.150 nan 0.000 0.444 115 V N -2.001 117.909 119.914 -0.007 0.000 2.407 115 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 115 V C 2.188 178.230 176.094 -0.087 0.000 1.055 115 V CA 1.880 64.144 62.300 -0.060 0.000 1.049 115 V CB -1.051 30.758 31.823 -0.023 0.000 0.662 115 V HN 0.868 nan 8.190 nan 0.000 0.455 116 W N 0.335 121.527 121.300 -0.179 0.000 2.342 116 W HA -0.250 4.410 4.660 -0.000 0.000 0.297 116 W C 2.408 178.804 176.519 -0.205 0.000 1.213 116 W CA 1.522 58.763 57.345 -0.175 0.000 1.251 116 W CB -0.597 28.788 29.460 -0.125 0.000 1.136 116 W HN 0.250 nan 8.180 nan 0.000 0.526 117 C N 0.715 119.809 119.300 -0.343 0.000 2.409 117 C HA -0.028 4.432 4.460 -0.000 0.000 0.284 117 C C 2.759 177.487 174.990 -0.438 0.000 1.354 117 C CA 1.427 60.139 59.018 -0.509 0.000 1.787 117 C CB -1.960 25.619 27.740 -0.268 0.000 1.900 117 C HN 0.468 nan 8.230 nan 0.000 0.520 118 A N 1.031 123.636 122.820 -0.359 0.000 2.275 118 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 118 A C 2.110 179.478 177.584 -0.359 0.000 1.201 118 A CA 0.186 52.038 52.037 -0.308 0.000 0.843 118 A CB -0.453 18.391 19.000 -0.260 0.000 0.873 118 A HN 0.755 nan 8.150 nan 0.000 0.492 119 R N 0.623 120.855 120.500 -0.447 0.000 2.133 119 R HA -0.220 4.120 4.340 -0.000 0.000 0.245 119 R C 0.451 176.586 176.300 -0.275 0.000 1.137 119 R CA 2.029 57.898 56.100 -0.386 0.000 0.947 119 R CB -0.932 29.090 30.300 -0.463 0.000 0.865 119 R HN 0.345 nan 8.270 nan 0.000 0.437 120 D N 0.483 120.726 120.400 -0.262 0.000 2.347 120 D HA 0.010 4.650 4.640 -0.000 0.000 0.215 120 D C 1.954 178.170 176.300 -0.142 0.000 0.976 120 D CA 0.612 54.506 54.000 -0.175 0.000 0.884 120 D CB 0.130 40.834 40.800 -0.160 0.000 0.915 120 D HN 0.296 nan 8.370 nan 0.000 0.526 121 I N 0.416 120.889 120.570 -0.161 0.000 2.480 121 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 121 I C 2.434 178.484 176.117 -0.111 0.000 1.124 121 I CA 0.479 61.706 61.300 -0.121 0.000 1.444 121 I CB -0.887 37.040 38.000 -0.121 0.000 1.098 121 I HN -0.123 nan 8.210 nan 0.000 0.428 122 V N 0.764 120.584 119.914 -0.156 0.000 2.273 122 V HA 0.154 4.274 4.120 -0.000 0.000 0.242 122 V C 1.869 177.915 176.094 -0.081 0.000 1.035 122 V CA 1.667 63.886 62.300 -0.135 0.000 1.013 122 V CB -0.930 30.723 31.823 -0.284 0.000 0.652 122 V HN 0.619 nan 8.190 nan 0.000 0.452 123 G N 0.141 108.880 108.800 -0.101 0.000 2.588 123 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.273 123 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.273 123 G C -0.012 174.876 174.900 -0.020 0.000 1.211 123 G CA 0.441 45.507 45.100 -0.057 0.000 0.958 123 G HN 0.533 nan 8.290 nan 0.000 0.543 124 D N 1.966 122.368 120.400 0.003 0.000 2.683 124 D HA 0.574 5.214 4.640 -0.000 0.000 0.309 124 D C -0.183 176.143 176.300 0.044 0.000 1.238 124 D CA 0.043 54.059 54.000 0.027 0.000 0.936 124 D CB -0.065 40.747 40.800 0.020 0.000 1.001 124 D HN 0.461 nan 8.370 nan 0.000 0.505 125 E N 1.018 121.260 120.200 0.070 0.000 2.388 125 E HA 0.256 4.606 4.350 -0.000 0.000 0.280 125 E C -2.680 174.007 176.600 0.145 0.000 1.019 125 E CA -1.944 54.507 56.400 0.084 0.000 0.806 125 E CB 2.393 32.130 29.700 0.062 0.000 1.246 125 E HN 0.135 nan 8.360 nan 0.000 0.443 126 P HA 0.182 nan 4.420 nan 0.000 0.272 126 P C -0.956 176.396 177.300 0.086 0.000 1.223 126 P CA 0.046 63.163 63.100 0.029 0.000 0.784 126 P CB 0.265 31.919 31.700 -0.078 0.000 0.923 127 F N -1.390 118.484 119.950 -0.127 0.000 2.631 127 F HA 0.795 5.322 4.527 -0.000 0.000 0.308 127 F C -1.257 174.455 175.800 -0.146 0.000 1.097 127 F CA -1.512 56.416 58.000 -0.121 0.000 0.952 127 F CB 0.861 39.806 39.000 -0.092 0.000 1.307 127 F HN 0.425 nan 8.300 nan 0.000 0.450 128 A N 1.309 124.098 122.820 -0.053 0.000 2.281 128 A HA 0.896 5.216 4.320 -0.000 0.000 0.329 128 A C -1.315 176.246 177.584 -0.039 0.000 1.122 128 A CA -0.888 51.064 52.037 -0.140 0.000 0.850 128 A CB 1.518 20.434 19.000 -0.140 0.000 1.207 128 A HN 0.950 nan 8.150 nan 0.000 0.495 129 V N 1.025 120.897 119.914 -0.070 0.000 2.612 129 V HA 0.449 4.569 4.120 -0.000 0.000 0.301 129 V C -1.410 174.640 176.094 -0.074 0.000 1.059 129 V CA -0.233 62.021 62.300 -0.078 0.000 0.886 129 V CB 1.270 33.045 31.823 -0.080 0.000 1.007 129 V HN 0.684 nan 8.190 nan 0.000 0.426 130 L N 5.611 126.655 121.223 -0.298 0.000 2.381 130 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 130 L C -0.490 176.324 176.870 -0.093 0.000 0.988 130 L CA -0.230 54.484 54.840 -0.210 0.000 0.824 130 L CB 1.881 43.718 42.059 -0.368 0.000 1.263 130 L HN 0.437 nan 8.230 nan 0.000 0.410 131 L N 5.325 126.567 121.223 0.032 0.000 2.272 131 L HA 0.364 4.704 4.340 -0.000 0.000 0.284 131 L C -1.196 175.724 176.870 0.084 0.000 1.045 131 L CA -1.451 53.428 54.840 0.066 0.000 0.842 131 L CB 1.231 43.354 42.059 0.106 0.000 1.224 131 L HN 0.446 nan 8.230 nan 0.000 0.430 132 P HA -0.193 nan 4.420 nan 0.000 0.220 132 P C 0.650 178.034 177.300 0.140 0.000 1.144 132 P CA 1.073 64.258 63.100 0.141 0.000 0.800 132 P CB 0.398 32.177 31.700 0.133 0.000 0.772 133 D N -0.044 120.419 120.400 0.105 0.000 2.219 133 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 133 D C 0.223 176.622 176.300 0.165 0.000 0.970 133 D CA 1.050 55.117 54.000 0.110 0.000 0.851 133 D CB -0.286 40.567 40.800 0.088 0.000 0.943 133 D HN 0.177 nan 8.370 nan 0.000 0.488 134 D N 0.576 121.067 120.400 0.151 0.000 2.453 134 D HA 0.016 4.656 4.640 -0.000 0.000 0.223 134 D C -0.367 176.040 176.300 0.178 0.000 1.183 134 D CA -0.298 53.793 54.000 0.152 0.000 0.933 134 D CB -0.373 40.479 40.800 0.086 0.000 1.038 134 D HN -0.041 nan 8.370 nan 0.000 0.513 135 F N 3.534 123.532 119.950 0.080 0.000 2.494 135 F HA 0.116 4.643 4.527 -0.000 0.000 0.369 135 F C -0.035 175.832 175.800 0.112 0.000 1.098 135 F CA -0.529 57.505 58.000 0.055 0.000 1.154 135 F CB 0.375 39.383 39.000 0.013 0.000 1.103 135 F HN 0.085 nan 8.300 nan 0.000 0.549 136 M N 8.562 127.929 119.600 -0.389 0.000 2.152 136 M HA 0.149 4.629 4.480 -0.000 0.000 0.354 136 M C -0.997 175.142 176.300 -0.269 0.000 1.173 136 M CA -0.444 54.620 55.300 -0.394 0.000 1.110 136 M CB -0.183 32.015 32.600 -0.670 0.000 1.366 136 M HN 0.418 nan 8.290 nan 0.000 0.415 137 F N 2.679 122.532 119.950 -0.161 0.000 2.404 137 F HA 0.700 5.227 4.527 -0.000 0.000 0.358 137 F C 0.485 176.440 175.800 0.257 0.000 1.120 137 F CA -0.136 57.832 58.000 -0.053 0.000 1.144 137 F CB 0.552 39.593 39.000 0.068 0.000 1.133 137 F HN 0.710 nan 8.300 nan 0.000 0.495 138 G N 5.409 114.173 108.800 -0.061 0.000 2.343 138 G HA2 0.439 4.399 3.960 -0.000 0.000 0.289 138 G HA3 0.439 4.399 3.960 -0.000 0.000 0.289 138 G C -2.153 172.725 174.900 -0.037 0.000 1.295 138 G CA -0.610 44.363 45.100 -0.213 0.000 0.869 138 G HN 0.854 nan 8.290 nan 0.000 0.522 139 Q N -1.126 118.612 119.800 -0.104 0.000 2.522 139 Q HA 0.569 4.909 4.340 -0.000 0.000 0.285 139 Q C -2.427 173.547 176.000 -0.043 0.000 0.982 139 Q CA -1.358 54.437 55.803 -0.015 0.000 0.805 139 Q CB 1.725 30.450 28.738 -0.021 0.000 1.457 139 Q HN 0.234 nan 8.270 nan 0.000 0.394 140 P HA -0.073 nan 4.420 nan 0.000 0.219 140 P C 0.062 177.424 177.300 0.104 0.000 1.161 140 P CA 2.233 65.363 63.100 0.050 0.000 0.909 140 P CB -0.151 31.579 31.700 0.050 0.000 0.793 141 G N -4.226 104.688 108.800 0.189 0.000 2.318 141 G HA2 0.022 3.982 3.960 -0.000 0.000 0.302 141 G HA3 0.022 3.982 3.960 -0.000 0.000 0.302 141 G C 0.304 175.350 174.900 0.244 0.000 1.633 141 G CA -0.474 44.774 45.100 0.246 0.000 0.965 141 G HN 0.159 nan 8.290 nan 0.000 0.698 142 C N 1.176 120.508 119.300 0.054 0.000 2.336 142 C HA -0.132 4.328 4.460 -0.000 0.000 0.275 142 C C 2.765 177.736 174.990 -0.032 0.000 1.175 142 C CA 1.733 60.656 59.018 -0.158 0.000 1.771 142 C CB -0.964 26.396 27.740 -0.634 0.000 2.030 142 C HN 0.714 nan 8.230 nan 0.000 0.442 143 L N 0.808 122.000 121.223 -0.052 0.000 2.079 143 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 143 L C 2.521 179.400 176.870 0.014 0.000 1.081 143 L CA 2.370 57.193 54.840 -0.028 0.000 0.752 143 L CB -1.168 40.875 42.059 -0.026 0.000 0.896 143 L HN 0.471 nan 8.230 nan 0.000 0.433 144 K N 0.346 120.772 120.400 0.044 0.000 2.002 144 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 144 K C 2.042 178.677 176.600 0.059 0.000 1.048 144 K CA 1.645 57.965 56.287 0.055 0.000 0.930 144 K CB -0.309 32.231 32.500 0.066 0.000 0.714 144 K HN 0.367 nan 8.250 nan 0.000 0.438 145 Q N -0.359 119.490 119.800 0.081 0.000 2.112 145 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 145 Q C 2.295 178.331 176.000 0.060 0.000 0.987 145 Q CA 2.099 57.950 55.803 0.079 0.000 0.858 145 Q CB -0.225 28.593 28.738 0.134 0.000 0.905 145 Q HN 0.380 nan 8.270 nan 0.000 0.420 146 M N -0.273 119.358 119.600 0.051 0.000 2.086 146 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 146 M C 2.357 178.692 176.300 0.059 0.000 1.067 146 M CA 1.018 56.338 55.300 0.034 0.000 1.116 146 M CB -0.264 32.331 32.600 -0.008 0.000 1.348 146 M HN 0.130 nan 8.290 nan 0.000 0.407 147 V N 0.497 120.444 119.914 0.055 0.000 2.490 147 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 147 V C 1.508 177.676 176.094 0.124 0.000 1.061 147 V CA 2.096 64.459 62.300 0.106 0.000 1.064 147 V CB -0.483 31.382 31.823 0.070 0.000 0.670 147 V HN 0.406 nan 8.190 nan 0.000 0.461 148 D N 0.492 120.934 120.400 0.070 0.000 2.117 148 D HA -0.117 4.522 4.640 -0.000 0.000 0.197 148 D C 2.180 178.496 176.300 0.026 0.000 0.987 148 D CA 1.738 55.763 54.000 0.041 0.000 0.829 148 D CB -0.310 40.506 40.800 0.026 0.000 0.961 148 D HN 0.555 nan 8.370 nan 0.000 0.460 149 A N -0.199 122.640 122.820 0.033 0.000 1.929 149 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 149 A C 2.145 179.737 177.584 0.014 0.000 1.176 149 A CA 0.964 53.002 52.037 0.001 0.000 0.628 149 A CB -0.893 18.105 19.000 -0.002 0.000 0.816 149 A HN 0.320 nan 8.150 nan 0.000 0.444 150 Y N 1.714 121.986 120.300 -0.046 0.000 2.181 150 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 150 Y C 1.920 177.796 175.900 -0.039 0.000 1.146 150 Y CA 1.986 60.058 58.100 -0.047 0.000 1.164 150 Y CB -0.341 38.089 38.460 -0.049 0.000 0.982 150 Y HN 0.318 nan 8.280 nan 0.000 0.515 151 N N 0.785 119.398 118.700 -0.145 0.000 2.513 151 N HA -0.151 4.589 4.740 -0.000 0.000 0.187 151 N C 1.298 176.687 175.510 -0.202 0.000 1.056 151 N CA 1.682 54.607 53.050 -0.209 0.000 0.907 151 N CB -0.158 38.296 38.487 -0.055 0.000 0.954 151 N HN 0.694 nan 8.380 nan 0.000 0.445 152 K N -1.271 119.027 120.400 -0.169 0.000 2.387 152 K HA 0.207 4.527 4.320 -0.000 0.000 0.197 152 K C 1.409 177.921 176.600 -0.147 0.000 1.127 152 K CA 0.212 56.417 56.287 -0.136 0.000 0.950 152 K CB 0.328 32.772 32.500 -0.092 0.000 1.017 152 K HN -0.134 nan 8.250 nan 0.000 0.519 153 V N 1.189 121.004 119.914 -0.164 0.000 3.263 153 V HA 0.160 4.280 4.120 -0.000 0.000 0.248 153 V C 1.137 177.164 176.094 -0.112 0.000 1.145 153 V CA 0.729 62.956 62.300 -0.121 0.000 1.107 153 V CB -0.032 31.698 31.823 -0.154 0.000 0.797 153 V HN 0.645 nan 8.190 nan 0.000 0.467 154 G N 0.127 108.767 108.800 -0.267 0.000 2.645 154 G HA2 0.217 4.177 3.960 -0.000 0.000 0.246 154 G HA3 0.217 4.177 3.960 -0.000 0.000 0.246 154 G C 0.710 175.657 174.900 0.079 0.000 1.322 154 G CA -0.187 44.719 45.100 -0.323 0.000 0.898 154 G HN 1.704 nan 8.290 nan 0.000 0.573 155 G N -0.805 108.076 108.800 0.136 0.000 2.527 155 G HA2 0.004 3.964 3.960 -0.000 0.000 0.268 155 G HA3 0.004 3.964 3.960 -0.000 0.000 0.268 155 G C -0.060 174.837 174.900 -0.005 0.000 1.175 155 G CA 1.033 46.176 45.100 0.071 0.000 0.962 155 G HN 2.078 nan 8.290 nan 0.000 0.560 156 N N -0.399 118.147 118.700 -0.256 0.000 2.314 156 N HA 0.741 5.481 4.740 -0.000 0.000 0.304 156 N C -0.812 174.405 175.510 -0.489 0.000 1.073 156 N CA -0.560 52.147 53.050 -0.571 0.000 0.822 156 N CB 1.944 39.697 38.487 -1.224 0.000 1.280 156 N HN 0.586 nan 8.380 nan 0.000 0.489 157 L N 1.410 122.455 121.223 -0.298 0.000 2.393 157 L HA 0.697 5.037 4.340 -0.000 0.000 0.260 157 L C -0.811 176.029 176.870 -0.049 0.000 1.002 157 L CA -0.821 53.976 54.840 -0.072 0.000 0.818 157 L CB 1.849 43.911 42.059 0.005 0.000 1.369 157 L HN 0.593 nan 8.230 nan 0.000 0.412 158 I N -2.085 118.500 120.570 0.024 0.000 2.894 158 I HA 0.572 4.742 4.170 -0.000 0.000 0.302 158 I C -0.854 175.206 176.117 -0.096 0.000 1.188 158 I CA -0.778 60.464 61.300 -0.096 0.000 1.014 158 I CB 2.013 39.978 38.000 -0.060 0.000 1.242 158 I HN 0.644 nan 8.210 nan 0.000 0.430 159 C N 4.279 123.465 119.300 -0.190 0.000 2.514 159 C HA 0.825 5.285 4.460 -0.000 0.000 0.392 159 C C 0.720 175.651 174.990 -0.098 0.000 1.294 159 C CA 0.216 59.162 59.018 -0.119 0.000 1.957 159 C CB -0.436 27.209 27.740 -0.157 0.000 2.541 159 C HN 0.921 nan 8.230 nan 0.000 0.569 160 A N 4.994 127.787 122.820 -0.045 0.000 2.355 160 A HA 0.817 5.137 4.320 -0.000 0.000 0.324 160 A C -0.747 176.809 177.584 -0.047 0.000 1.117 160 A CA -0.408 51.599 52.037 -0.049 0.000 0.785 160 A CB 0.982 19.968 19.000 -0.024 0.000 1.254 160 A HN 0.932 nan 8.150 nan 0.000 0.453 161 E N 1.341 121.488 120.200 -0.087 0.000 2.304 161 E HA 0.259 4.609 4.350 -0.000 0.000 0.277 161 E C -1.142 175.376 176.600 -0.137 0.000 0.898 161 E CA -0.575 55.769 56.400 -0.093 0.000 0.764 161 E CB 1.226 30.869 29.700 -0.095 0.000 1.216 161 E HN 0.636 nan 8.360 nan 0.000 0.419 162 E N 2.049 122.189 120.200 -0.101 0.000 2.366 162 E HA 0.164 4.514 4.350 -0.000 0.000 0.266 162 E C -0.599 175.921 176.600 -0.134 0.000 1.015 162 E CA 0.115 56.453 56.400 -0.103 0.000 0.906 162 E CB 1.455 31.116 29.700 -0.066 0.000 0.979 162 E HN 0.212 nan 8.360 nan 0.000 0.443 163 V N 5.347 125.163 119.914 -0.163 0.000 2.864 163 V HA 0.296 4.416 4.120 -0.000 0.000 0.314 163 V C -2.187 173.853 176.094 -0.090 0.000 1.073 163 V CA -2.177 60.019 62.300 -0.174 0.000 0.956 163 V CB 2.141 33.747 31.823 -0.363 0.000 1.023 163 V HN 0.526 nan 8.190 nan 0.000 0.435 164 P HA 0.072 nan 4.420 nan 0.000 0.268 164 P C 0.437 177.740 177.300 0.006 0.000 1.208 164 P CA 0.072 63.166 63.100 -0.010 0.000 0.777 164 P CB 0.507 32.214 31.700 0.011 0.000 0.875 165 D N 1.310 121.720 120.400 0.018 0.000 2.123 165 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 165 D C 0.916 177.262 176.300 0.076 0.000 0.992 165 D CA 1.462 55.483 54.000 0.036 0.000 0.833 165 D CB -0.230 40.588 40.800 0.030 0.000 0.954 165 D HN 0.584 nan 8.370 nan 0.000 0.455 166 D N 0.158 120.610 120.400 0.086 0.000 2.352 166 D HA -0.086 4.554 4.640 -0.000 0.000 0.232 166 D C 1.475 177.885 176.300 0.183 0.000 1.055 166 D CA 0.385 54.475 54.000 0.149 0.000 0.891 166 D CB 0.106 40.975 40.800 0.116 0.000 0.897 166 D HN 0.085 nan 8.370 nan 0.000 0.529 167 Q N -0.664 119.186 119.800 0.083 0.000 2.246 167 Q HA 0.172 4.512 4.340 -0.000 0.000 0.222 167 Q C 1.569 177.563 176.000 -0.011 0.000 0.851 167 Q CA 0.371 56.178 55.803 0.006 0.000 0.945 167 Q CB 0.300 29.094 28.738 0.092 0.000 1.122 167 Q HN 0.086 nan 8.270 nan 0.000 0.508 168 T N -0.279 114.298 114.554 0.037 0.000 2.833 168 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 168 T C 1.034 175.788 174.700 0.090 0.000 1.054 168 T CA 1.721 63.868 62.100 0.078 0.000 1.135 168 T CB -0.277 68.631 68.868 0.067 0.000 0.869 168 T HN 0.650 nan 8.240 nan 0.000 0.466 169 H N 0.446 119.585 119.070 0.115 0.000 2.563 169 H HA 0.172 4.728 4.556 -0.000 0.000 0.272 169 H C 1.861 177.224 175.328 0.058 0.000 1.005 169 H CA 0.655 56.748 56.048 0.074 0.000 1.171 169 H CB -0.225 29.563 29.762 0.044 0.000 1.351 169 H HN 0.249 nan 8.280 nan 0.000 0.602 170 R N -0.715 119.616 120.500 -0.282 0.000 2.334 170 R HA 0.190 4.530 4.340 -0.000 0.000 0.212 170 R C -0.559 175.549 176.300 -0.319 0.000 0.897 170 R CA -0.023 55.891 56.100 -0.309 0.000 1.056 170 R CB 0.423 30.406 30.300 -0.529 0.000 1.046 170 R HN 0.275 nan 8.270 nan 0.000 0.513 171 Y N -0.529 119.736 120.300 -0.057 0.000 2.686 171 Y HA 0.573 5.123 4.550 -0.000 0.000 0.330 171 Y C 0.898 176.801 175.900 0.005 0.000 1.082 171 Y CA -1.652 56.439 58.100 -0.015 0.000 1.158 171 Y CB 0.654 39.099 38.460 -0.025 0.000 1.333 171 Y HN -0.132 nan 8.280 nan 0.000 0.519 172 G N 1.400 110.331 108.800 0.217 0.000 2.353 172 G HA2 0.525 4.485 3.960 -0.000 0.000 0.284 172 G HA3 0.525 4.485 3.960 -0.000 0.000 0.284 172 G C -0.899 174.058 174.900 0.094 0.000 1.172 172 G CA -0.308 44.868 45.100 0.126 0.000 0.854 172 G HN 0.293 nan 8.290 nan 0.000 0.485 173 I N 2.118 122.719 120.570 0.052 0.000 2.460 173 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 173 I C 0.257 176.364 176.117 -0.017 0.000 0.989 173 I CA -0.913 60.395 61.300 0.013 0.000 1.173 173 I CB 1.724 39.733 38.000 0.015 0.000 1.338 173 I HN 0.288 nan 8.210 nan 0.000 0.456 174 I N 3.758 124.306 120.570 -0.036 0.000 2.437 174 I HA 0.243 4.413 4.170 -0.000 0.000 0.298 174 I C 0.316 176.401 176.117 -0.052 0.000 0.984 174 I CA -0.388 60.878 61.300 -0.058 0.000 1.214 174 I CB 1.600 39.564 38.000 -0.060 0.000 1.365 174 I HN 0.447 nan 8.210 nan 0.000 0.469 175 T N 7.077 121.592 114.554 -0.065 0.000 2.811 175 T HA 0.264 4.614 4.350 -0.000 0.000 0.309 175 T C -2.333 172.335 174.700 -0.053 0.000 1.005 175 T CA -1.200 60.870 62.100 -0.051 0.000 0.955 175 T CB 0.373 69.209 68.868 -0.053 0.000 0.970 175 T HN 0.371 nan 8.240 nan 0.000 0.496 176 P HA 0.305 nan 4.420 nan 0.000 0.271 176 P C 0.225 177.513 177.300 -0.020 0.000 1.218 176 P CA -0.032 63.053 63.100 -0.026 0.000 0.780 176 P CB 1.341 33.031 31.700 -0.017 0.000 0.901 177 G N 1.551 110.344 108.800 -0.011 0.000 3.286 177 G HA2 0.343 4.303 3.960 -0.000 0.000 0.166 177 G HA3 0.343 4.303 3.960 -0.000 0.000 0.166 177 G C -0.647 174.260 174.900 0.013 0.000 1.155 177 G CA -0.297 44.800 45.100 -0.005 0.000 0.871 177 G HN 0.439 nan 8.290 nan 0.000 0.637 178 T N 1.410 115.980 114.554 0.026 0.000 2.930 178 T HA 0.352 4.702 4.350 -0.000 0.000 0.306 178 T C -0.183 174.548 174.700 0.052 0.000 1.045 178 T CA 0.391 62.512 62.100 0.036 0.000 1.134 178 T CB 0.886 69.780 68.868 0.044 0.000 0.961 178 T HN 0.333 nan 8.240 nan 0.000 0.545 179 Q N 1.653 121.474 119.800 0.035 0.000 2.271 179 Q HA 0.373 4.713 4.340 -0.000 0.000 0.258 179 Q C -0.701 175.314 176.000 0.024 0.000 0.936 179 Q CA -0.606 55.217 55.803 0.033 0.000 0.909 179 Q CB 1.302 30.050 28.738 0.017 0.000 1.253 179 Q HN 0.542 nan 8.270 nan 0.000 0.440 180 D N 1.849 122.261 120.400 0.020 0.000 2.607 180 D HA 0.326 4.966 4.640 -0.000 0.000 0.318 180 D C 0.606 176.898 176.300 -0.014 0.000 1.212 180 D CA 0.591 54.591 54.000 -0.001 0.000 0.861 180 D CB 0.055 40.849 40.800 -0.011 0.000 1.064 180 D HN 0.743 nan 8.370 nan 0.000 0.500 181 G N 0.433 109.227 108.800 -0.011 0.000 3.031 181 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.289 181 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.289 181 G C 0.978 175.869 174.900 -0.015 0.000 1.393 181 G CA 0.168 45.258 45.100 -0.017 0.000 1.010 181 G HN 0.550 nan 8.290 nan 0.000 0.579 182 V N 2.317 122.220 119.914 -0.018 0.000 3.174 182 V HA 0.381 4.501 4.120 -0.000 0.000 0.254 182 V C 1.488 177.584 176.094 0.004 0.000 1.120 182 V CA 1.126 63.420 62.300 -0.010 0.000 1.114 182 V CB -0.131 31.684 31.823 -0.013 0.000 0.756 182 V HN 0.410 nan 8.190 nan 0.000 0.467 183 L N 0.099 121.319 121.223 -0.004 0.000 2.399 183 L HA 0.554 4.894 4.340 -0.000 0.000 0.265 183 L C 0.110 177.024 176.870 0.074 0.000 1.089 183 L CA 0.161 55.014 54.840 0.022 0.000 0.802 183 L CB 1.485 43.498 42.059 -0.078 0.000 1.180 183 L HN 0.135 nan 8.230 nan 0.000 0.454 184 T N -0.269 114.375 114.554 0.150 0.000 3.483 184 T HA 0.195 4.545 4.350 -0.000 0.000 0.329 184 T C -0.725 174.072 174.700 0.161 0.000 1.014 184 T CA -0.775 61.403 62.100 0.131 0.000 1.056 184 T CB 0.812 69.716 68.868 0.060 0.000 1.090 184 T HN 0.640 nan 8.240 nan 0.000 0.460 185 E N 2.206 122.487 120.200 0.136 0.000 2.452 185 E HA 0.226 4.576 4.350 -0.000 0.000 0.261 185 E C 0.049 176.624 176.600 -0.042 0.000 0.987 185 E CA -0.279 56.112 56.400 -0.015 0.000 0.926 185 E CB 1.230 30.905 29.700 -0.041 0.000 0.934 185 E HN 0.448 nan 8.360 nan 0.000 0.452 186 V N 4.132 123.991 119.914 -0.092 0.000 2.333 186 V HA 0.088 4.208 4.120 -0.000 0.000 0.274 186 V C 0.333 176.320 176.094 -0.178 0.000 1.028 186 V CA -0.156 62.055 62.300 -0.148 0.000 0.851 186 V CB 0.777 32.438 31.823 -0.270 0.000 1.000 186 V HN 0.643 nan 8.190 nan 0.000 0.456 187 K N 4.980 125.304 120.400 -0.128 0.000 2.379 187 K HA 0.453 4.773 4.320 -0.000 0.000 0.194 187 K C 0.653 177.181 176.600 -0.119 0.000 1.031 187 K CA 0.646 56.870 56.287 -0.105 0.000 1.037 187 K CB 0.734 33.195 32.500 -0.065 0.000 0.824 187 K HN 0.868 nan 8.250 nan 0.000 0.516 188 G N 1.087 109.799 108.800 -0.148 0.000 2.368 188 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 188 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 188 G C -2.083 172.734 174.900 -0.137 0.000 1.467 188 G CA -0.908 44.111 45.100 -0.136 0.000 0.804 188 G HN 0.062 nan 8.290 nan 0.000 0.535 189 L N -1.769 119.387 121.223 -0.111 0.000 2.591 189 L HA 0.873 5.213 4.340 -0.000 0.000 0.257 189 L C -1.071 175.778 176.870 -0.036 0.000 0.935 189 L CA -1.249 53.544 54.840 -0.078 0.000 0.873 189 L CB 1.526 43.521 42.059 -0.106 0.000 1.397 189 L HN 1.097 nan 8.230 nan 0.000 0.414 190 V N -1.218 118.690 119.914 -0.009 0.000 2.540 190 V HA 0.627 4.747 4.120 -0.000 0.000 0.302 190 V C -0.252 175.862 176.094 0.032 0.000 1.035 190 V CA -0.522 61.784 62.300 0.010 0.000 0.873 190 V CB 1.651 33.481 31.823 0.012 0.000 0.992 190 V HN 0.912 nan 8.190 nan 0.000 0.428 191 E N 3.563 123.786 120.200 0.039 0.000 2.344 191 E HA 0.251 4.601 4.350 -0.000 0.000 0.270 191 E C 0.137 176.771 176.600 0.056 0.000 1.021 191 E CA 0.077 56.509 56.400 0.054 0.000 0.887 191 E CB 0.419 30.148 29.700 0.048 0.000 0.997 191 E HN 0.687 nan 8.360 nan 0.000 0.429 192 K N 4.401 124.843 120.400 0.070 0.000 4.768 192 K HA -0.171 4.149 4.320 -0.000 0.000 0.286 192 K C -2.056 174.593 176.600 0.082 0.000 0.770 192 K CA 0.472 56.807 56.287 0.079 0.000 0.824 192 K CB -1.270 31.270 32.500 0.067 0.000 1.900 192 K HN 0.554 nan 8.250 nan 0.000 0.407 193 P HA 0.055 nan 4.420 nan 0.000 0.272 193 P C -0.233 177.120 177.300 0.087 0.000 1.240 193 P CA -0.273 62.868 63.100 0.068 0.000 0.791 193 P CB 0.750 32.484 31.700 0.057 0.000 0.978 194 A N 2.335 125.190 122.820 0.059 0.000 2.332 194 A HA 0.407 4.727 4.320 -0.000 0.000 0.258 194 A C -2.093 175.525 177.584 0.057 0.000 1.087 194 A CA -1.471 50.595 52.037 0.048 0.000 0.802 194 A CB -1.332 17.681 19.000 0.021 0.000 1.042 194 A HN 0.379 nan 8.150 nan 0.000 0.489 195 P HA 0.300 nan 4.420 nan 0.000 0.263 195 P C 0.741 178.059 177.300 0.029 0.000 1.247 195 P CA 1.630 64.758 63.100 0.046 0.000 0.876 195 P CB 0.331 32.029 31.700 -0.004 0.000 0.928 196 G N 2.083 110.904 108.800 0.036 0.000 2.318 196 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.172 196 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.172 196 G C 0.855 175.767 174.900 0.020 0.000 1.002 196 G CA -0.050 45.064 45.100 0.022 0.000 0.697 196 G HN 0.392 nan 8.290 nan 0.000 0.483 197 T N 1.055 115.625 114.554 0.026 0.000 3.054 197 T HA 0.559 4.909 4.350 -0.000 0.000 0.255 197 T C 1.237 175.951 174.700 0.023 0.000 1.035 197 T CA 0.856 62.969 62.100 0.022 0.000 0.941 197 T CB 0.401 69.283 68.868 0.023 0.000 1.026 197 T HN 1.142 nan 8.240 nan 0.000 0.533 198 A N 2.787 125.625 122.820 0.030 0.000 2.484 198 A HA 0.370 4.690 4.320 -0.000 0.000 0.268 198 A C -0.976 176.615 177.584 0.011 0.000 1.114 198 A CA -0.960 51.092 52.037 0.026 0.000 0.780 198 A CB 0.154 19.174 19.000 0.034 0.000 1.061 198 A HN 0.145 nan 8.150 nan 0.000 0.505 199 P HA -0.076 nan 4.420 nan 0.000 0.219 199 P C 0.597 177.892 177.300 -0.009 0.000 1.146 199 P CA 1.741 64.838 63.100 -0.005 0.000 0.808 199 P CB 0.180 31.873 31.700 -0.012 0.000 0.779 200 S N -3.509 112.185 115.700 -0.010 0.000 2.862 200 S HA 0.280 4.750 4.470 -0.000 0.000 0.300 200 S C -0.100 174.487 174.600 -0.021 0.000 1.240 200 S CA -0.640 57.550 58.200 -0.017 0.000 1.025 200 S CB 0.151 63.337 63.200 -0.024 0.000 1.340 200 S HN -0.227 nan 8.310 nan 0.000 0.544 201 N N 0.041 118.720 118.700 -0.035 0.000 2.210 201 N HA 0.328 5.068 4.740 -0.000 0.000 0.203 201 N C -0.043 175.413 175.510 -0.089 0.000 1.175 201 N CA 0.197 53.214 53.050 -0.054 0.000 0.894 201 N CB 0.459 38.917 38.487 -0.048 0.000 1.041 201 N HN 0.681 nan 8.380 nan 0.000 0.506 202 L N 0.898 122.076 121.223 -0.075 0.000 2.325 202 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 202 L C 0.186 176.994 176.870 -0.104 0.000 1.089 202 L CA -0.633 54.151 54.840 -0.093 0.000 0.836 202 L CB 0.542 42.565 42.059 -0.061 0.000 1.184 202 L HN -0.037 nan 8.230 nan 0.000 0.444 203 S N 3.106 118.699 115.700 -0.177 0.000 2.693 203 S HA 0.635 5.105 4.470 -0.000 0.000 0.276 203 S C 0.085 174.622 174.600 -0.105 0.000 1.192 203 S CA -0.888 57.208 58.200 -0.174 0.000 0.994 203 S CB 1.802 64.707 63.200 -0.491 0.000 1.012 203 S HN 0.522 nan 8.310 nan 0.000 0.550 204 V N 2.158 122.068 119.914 -0.007 0.000 2.498 204 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 204 V C -0.135 175.958 176.094 -0.002 0.000 1.048 204 V CA -0.635 61.655 62.300 -0.017 0.000 0.967 204 V CB 0.505 32.357 31.823 0.049 0.000 0.988 204 V HN 0.695 nan 8.190 nan 0.000 0.473 205 I N 3.065 123.562 120.570 -0.122 0.000 2.607 205 I HA 0.355 4.525 4.170 -0.000 0.000 0.305 205 I C 1.466 177.452 176.117 -0.218 0.000 0.995 205 I CA -0.418 60.833 61.300 -0.082 0.000 1.148 205 I CB 1.468 39.417 38.000 -0.085 0.000 1.323 205 I HN 0.728 nan 8.210 nan 0.000 0.461 206 G N 4.437 113.212 108.800 -0.041 0.000 3.250 206 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.216 206 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.216 206 G C 0.440 175.328 174.900 -0.019 0.000 1.091 206 G CA 0.219 45.357 45.100 0.063 0.000 1.654 206 G HN 0.374 nan 8.290 nan 0.000 0.551 207 R N -0.457 119.854 120.500 -0.316 0.000 2.500 207 R HA 0.513 4.853 4.340 -0.000 0.000 0.299 207 R C -1.527 174.566 176.300 -0.346 0.000 1.038 207 R CA -0.873 55.106 56.100 -0.202 0.000 0.903 207 R CB 0.895 31.072 30.300 -0.204 0.000 1.177 207 R HN 0.206 nan 8.270 nan 0.000 0.455 208 Y N 2.742 122.968 120.300 -0.123 0.000 2.536 208 Y HA 0.636 5.186 4.550 -0.000 0.000 0.347 208 Y C 0.027 175.772 175.900 -0.257 0.000 1.000 208 Y CA -1.116 56.892 58.100 -0.152 0.000 1.051 208 Y CB 1.973 40.357 38.460 -0.127 0.000 1.259 208 Y HN 0.288 nan 8.280 nan 0.000 0.468 209 I N 4.092 124.562 120.570 -0.168 0.000 2.503 209 I HA 0.388 4.558 4.170 -0.000 0.000 0.282 209 I C -1.286 174.540 176.117 -0.484 0.000 1.059 209 I CA -0.323 60.749 61.300 -0.380 0.000 1.081 209 I CB 1.169 38.930 38.000 -0.398 0.000 1.210 209 I HN 0.389 nan 8.210 nan 0.000 0.450 210 L N 5.074 125.847 121.223 -0.749 0.000 2.323 210 L HA 0.534 4.874 4.340 -0.000 0.000 0.265 210 L C -0.292 176.211 176.870 -0.612 0.000 1.012 210 L CA -0.985 53.415 54.840 -0.734 0.000 0.820 210 L CB 1.775 43.315 42.059 -0.865 0.000 1.334 210 L HN 0.420 nan 8.230 nan 0.000 0.427 211 Q N 2.127 121.756 119.800 -0.286 0.000 2.260 211 Q HA 0.237 4.577 4.340 -0.000 0.000 0.242 211 Q C -1.705 174.344 176.000 0.081 0.000 0.932 211 Q CA -1.909 53.847 55.803 -0.079 0.000 0.891 211 Q CB 1.361 30.082 28.738 -0.029 0.000 1.222 211 Q HN 0.321 nan 8.270 nan 0.000 0.453 212 P HA -0.208 nan 4.420 nan 0.000 0.218 212 P C 0.478 177.868 177.300 0.149 0.000 1.146 212 P CA 1.373 64.589 63.100 0.192 0.000 0.813 212 P CB 0.391 32.162 31.700 0.118 0.000 0.778 213 E N 0.052 120.317 120.200 0.109 0.000 2.265 213 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 213 E C 2.133 178.803 176.600 0.115 0.000 0.996 213 E CA 0.747 57.203 56.400 0.093 0.000 0.832 213 E CB -1.377 28.367 29.700 0.072 0.000 0.756 213 E HN 0.222 nan 8.360 nan 0.000 0.491 214 V N 1.324 121.328 119.914 0.150 0.000 2.515 214 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 214 V C 2.413 178.622 176.094 0.192 0.000 1.058 214 V CA 1.263 63.668 62.300 0.174 0.000 1.064 214 V CB -0.434 31.504 31.823 0.192 0.000 0.675 214 V HN 0.205 nan 8.190 nan 0.000 0.461 215 M N -0.420 119.301 119.600 0.201 0.000 2.099 215 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 215 M C 2.420 178.790 176.300 0.117 0.000 1.067 215 M CA 1.743 57.107 55.300 0.106 0.000 1.124 215 M CB -1.037 31.556 32.600 -0.013 0.000 1.353 215 M HN 0.203 nan 8.290 nan 0.000 0.410 216 R N 0.229 120.789 120.500 0.101 0.000 2.113 216 R HA -0.152 4.188 4.340 -0.000 0.000 0.244 216 R C 1.978 178.336 176.300 0.097 0.000 1.142 216 R CA 1.383 57.538 56.100 0.091 0.000 0.953 216 R CB -1.313 29.031 30.300 0.075 0.000 0.860 216 R HN 0.284 nan 8.270 nan 0.000 0.438 217 I N 0.012 120.641 120.570 0.097 0.000 2.493 217 I HA -0.142 4.028 4.170 -0.000 0.000 0.254 217 I C 1.772 177.938 176.117 0.083 0.000 1.160 217 I CA 1.093 62.443 61.300 0.083 0.000 1.445 217 I CB -0.034 38.016 38.000 0.084 0.000 1.086 217 I HN 0.102 nan 8.210 nan 0.000 0.433 218 L N -0.421 120.871 121.223 0.117 0.000 2.072 218 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 218 L C 2.360 179.297 176.870 0.112 0.000 1.079 218 L CA 1.163 56.074 54.840 0.118 0.000 0.752 218 L CB -0.565 41.611 42.059 0.195 0.000 0.906 218 L HN 0.232 nan 8.230 nan 0.000 0.436 219 E N 0.022 120.365 120.200 0.239 0.000 2.085 219 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 219 E C 1.872 178.536 176.600 0.106 0.000 0.994 219 E CA 1.222 57.799 56.400 0.295 0.000 0.801 219 E CB -0.160 29.711 29.700 0.284 0.000 0.743 219 E HN 0.445 nan 8.360 nan 0.000 0.453 220 N N 1.477 120.223 118.700 0.075 0.000 2.084 220 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 220 N C 1.656 177.163 175.510 -0.004 0.000 1.030 220 N CA 1.356 54.428 53.050 0.037 0.000 0.849 220 N CB -0.354 38.157 38.487 0.039 0.000 1.012 220 N HN 0.382 nan 8.380 nan 0.000 0.423 221 Q N 0.202 119.991 119.800 -0.017 0.000 2.518 221 Q HA 0.144 4.484 4.340 -0.000 0.000 0.217 221 Q C 0.765 176.701 176.000 -0.106 0.000 0.974 221 Q CA 0.266 56.042 55.803 -0.046 0.000 0.971 221 Q CB -0.331 28.387 28.738 -0.034 0.000 0.988 221 Q HN 0.096 nan 8.270 nan 0.000 0.536 231 L N 1.249 122.496 121.223 0.041 0.000 1.950 231 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 231 L C 1.735 178.647 176.870 0.069 0.000 1.079 231 L CA 3.011 57.877 54.840 0.044 0.000 0.754 231 L CB -0.901 41.158 42.059 -0.000 0.000 0.889 231 L HN 0.992 nan 8.230 nan 0.000 0.433 232 T N 0.087 114.685 114.554 0.074 0.000 2.565 232 T HA -0.300 4.050 4.350 -0.000 0.000 0.265 232 T C 1.317 176.057 174.700 0.068 0.000 1.082 232 T CA 2.172 64.326 62.100 0.089 0.000 1.173 232 T CB -1.096 67.817 68.868 0.075 0.000 0.864 232 T HN 0.519 nan 8.240 nan 0.000 0.425 233 D N 1.556 121.985 120.400 0.048 0.000 2.393 233 D HA 0.098 4.738 4.640 -0.000 0.000 0.220 233 D C 1.852 178.179 176.300 0.047 0.000 0.974 233 D CA 0.810 54.832 54.000 0.036 0.000 0.931 233 D CB -0.185 40.630 40.800 0.024 0.000 0.889 233 D HN 0.517 nan 8.370 nan 0.000 0.512 234 A N -0.024 122.837 122.820 0.069 0.000 1.973 234 A HA 0.117 4.437 4.320 -0.000 0.000 0.210 234 A C 1.996 179.653 177.584 0.121 0.000 1.200 234 A CA 0.009 52.096 52.037 0.084 0.000 0.707 234 A CB -0.141 18.913 19.000 0.090 0.000 0.862 234 A HN 0.058 nan 8.150 nan 0.000 0.461 235 M N -0.415 119.280 119.600 0.159 0.000 2.213 235 M HA -0.230 4.250 4.480 -0.000 0.000 0.263 235 M C 2.256 178.670 176.300 0.190 0.000 1.062 235 M CA 1.494 56.963 55.300 0.281 0.000 1.105 235 M CB -0.595 32.232 32.600 0.378 0.000 1.385 235 M HN 0.481 nan 8.290 nan 0.000 0.417 236 Q N 0.609 120.441 119.800 0.054 0.000 2.045 236 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 236 Q C 1.832 177.847 176.000 0.024 0.000 0.991 236 Q CA 1.624 57.418 55.803 -0.016 0.000 0.851 236 Q CB -0.256 28.475 28.738 -0.012 0.000 0.911 236 Q HN 0.504 nan 8.270 nan 0.000 0.418 237 R N -0.241 120.291 120.500 0.053 0.000 2.377 237 R HA -0.043 4.297 4.340 -0.000 0.000 0.207 237 R C 0.512 176.861 176.300 0.082 0.000 1.075 237 R CA 0.391 56.524 56.100 0.056 0.000 1.035 237 R CB 0.095 30.428 30.300 0.055 0.000 0.857 237 R HN 0.271 nan 8.270 nan 0.000 0.475 238 M N -0.095 119.582 119.600 0.127 0.000 2.778 238 M HA 0.193 4.673 4.480 -0.000 0.000 0.359 238 M C 0.814 177.249 176.300 0.225 0.000 1.216 238 M CA 0.126 55.534 55.300 0.179 0.000 0.935 238 M CB 0.422 33.168 32.600 0.243 0.000 1.330 238 M HN 0.093 nan 8.290 nan 0.000 0.516 239 I N -0.457 120.179 120.570 0.110 0.000 2.512 239 I HA 0.075 4.245 4.170 -0.000 0.000 0.247 239 I C 1.874 178.024 176.117 0.054 0.000 1.094 239 I CA 0.664 62.002 61.300 0.063 0.000 1.427 239 I CB 0.040 38.016 38.000 -0.040 0.000 1.149 239 I HN 0.425 nan 8.210 nan 0.000 0.438 240 G N 0.079 108.901 108.800 0.038 0.000 3.414 240 G HA2 0.026 3.986 3.960 -0.000 0.000 0.258 240 G HA3 0.026 3.986 3.960 -0.000 0.000 0.258 240 G C -0.097 174.826 174.900 0.038 0.000 1.348 240 G CA 0.326 45.443 45.100 0.029 0.000 1.319 240 G HN 0.381 nan 8.290 nan 0.000 0.555 241 D N -1.841 118.591 120.400 0.053 0.000 2.715 241 D HA 0.053 4.693 4.640 -0.000 0.000 0.418 241 D C 0.127 176.459 176.300 0.052 0.000 1.290 241 D CA -0.202 53.826 54.000 0.047 0.000 1.005 241 D CB 0.282 41.107 40.800 0.041 0.000 1.631 241 D HN 0.240 nan 8.370 nan 0.000 0.375 242 Q N 1.119 120.960 119.800 0.069 0.000 2.284 242 Q HA 0.324 4.664 4.340 -0.000 0.000 0.269 242 Q C -2.711 173.333 176.000 0.073 0.000 1.026 242 Q CA -1.819 54.021 55.803 0.061 0.000 0.831 242 Q CB 2.852 31.619 28.738 0.050 0.000 1.322 242 Q HN -0.050 nan 8.270 nan 0.000 0.419 243 P HA -0.019 nan 4.420 nan 0.000 0.263 243 P C -1.141 176.191 177.300 0.053 0.000 1.195 243 P CA 0.677 63.815 63.100 0.064 0.000 0.762 243 P CB 0.079 31.867 31.700 0.146 0.000 0.799 244 F N 4.013 123.840 119.950 -0.205 0.000 2.496 244 F HA 0.308 4.835 4.527 -0.000 0.000 0.341 244 F C 0.324 175.926 175.800 -0.331 0.000 1.134 244 F CA -0.584 57.324 58.000 -0.154 0.000 0.968 244 F CB 1.071 40.014 39.000 -0.095 0.000 1.205 244 F HN 0.350 nan 8.300 nan 0.000 0.436 245 H N 2.674 121.934 119.070 0.316 0.000 2.679 245 H HA 0.491 5.047 4.556 -0.000 0.000 0.367 245 H C -0.198 175.239 175.328 0.182 0.000 1.162 245 H CA -0.940 55.227 56.048 0.198 0.000 1.181 245 H CB 2.166 31.987 29.762 0.098 0.000 1.693 245 H HN 0.739 nan 8.280 nan 0.000 0.538 246 G N 0.787 109.729 108.800 0.237 0.000 2.356 246 G HA2 0.464 4.424 3.960 -0.000 0.000 0.322 246 G HA3 0.464 4.424 3.960 -0.000 0.000 0.322 246 G C -0.668 174.291 174.900 0.099 0.000 1.125 246 G CA -0.356 44.823 45.100 0.131 0.000 0.885 246 G HN 0.330 nan 8.290 nan 0.000 0.467 247 V N 1.555 121.504 119.914 0.058 0.000 2.513 247 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 247 V C 0.283 176.402 176.094 0.042 0.000 1.035 247 V CA -0.671 61.656 62.300 0.046 0.000 0.889 247 V CB 1.824 33.671 31.823 0.040 0.000 0.988 247 V HN 0.763 nan 8.190 nan 0.000 0.440 248 T N 5.178 119.759 114.554 0.045 0.000 2.767 248 T HA 0.416 4.766 4.350 -0.000 0.000 0.288 248 T C -0.461 174.301 174.700 0.104 0.000 0.963 248 T CA -0.083 62.048 62.100 0.052 0.000 1.019 248 T CB 0.570 69.447 68.868 0.015 0.000 0.923 248 T HN 0.426 nan 8.240 nan 0.000 0.468 249 F N 3.594 123.515 119.950 -0.049 0.000 2.456 249 F HA 0.245 4.772 4.527 -0.000 0.000 0.358 249 F C 0.573 176.342 175.800 -0.052 0.000 1.095 249 F CA -1.089 56.882 58.000 -0.049 0.000 1.216 249 F CB 0.714 39.683 39.000 -0.052 0.000 1.125 249 F HN 0.325 nan 8.300 nan 0.000 0.549 250 Q N 5.688 125.118 119.800 -0.617 0.000 2.844 250 Q HA 0.476 4.816 4.340 -0.000 0.000 0.235 250 Q C 0.307 175.648 176.000 -1.098 0.000 1.336 250 Q CA -0.008 55.424 55.803 -0.619 0.000 1.026 250 Q CB 0.276 28.808 28.738 -0.343 0.000 1.513 250 Q HN 0.962 nan 8.270 nan 0.000 0.577 251 G N 0.019 108.169 108.800 -1.083 0.000 2.333 251 G HA2 0.254 4.214 3.960 -0.000 0.000 0.288 251 G HA3 0.254 4.214 3.960 -0.000 0.000 0.288 251 G C -1.185 173.533 174.900 -0.303 0.000 1.286 251 G CA -0.354 44.244 45.100 -0.837 0.000 0.865 251 G HN 0.302 nan 8.290 nan 0.000 0.506 252 T N -1.685 112.909 114.554 0.067 0.000 2.856 252 T HA 0.757 5.107 4.350 -0.000 0.000 0.283 252 T C -0.230 174.623 174.700 0.254 0.000 1.008 252 T CA -0.701 61.475 62.100 0.126 0.000 0.997 252 T CB 2.366 71.243 68.868 0.015 0.000 0.992 252 T HN 0.797 nan 8.240 nan 0.000 0.454 253 R N 2.055 122.592 120.500 0.061 0.000 2.514 253 R HA 0.394 4.734 4.340 -0.000 0.000 0.301 253 R C -1.775 174.467 176.300 -0.098 0.000 0.962 253 R CA -0.697 55.447 56.100 0.072 0.000 0.882 253 R CB 0.964 31.297 30.300 0.055 0.000 1.143 253 R HN 0.795 nan 8.270 nan 0.000 0.452 254 Y N 1.586 122.015 120.300 0.216 0.000 2.335 254 Y HA 0.156 4.706 4.550 -0.000 0.000 0.338 254 Y C 0.101 176.126 175.900 0.208 0.000 0.977 254 Y CA -0.898 57.334 58.100 0.220 0.000 1.114 254 Y CB 1.654 40.272 38.460 0.263 0.000 1.182 254 Y HN 0.541 nan 8.280 nan 0.000 0.463 255 D N 2.401 122.971 120.400 0.283 0.000 2.508 255 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 255 D C 0.113 176.574 176.300 0.269 0.000 1.171 255 D CA 0.066 54.210 54.000 0.239 0.000 1.006 255 D CB 0.070 40.984 40.800 0.191 0.000 1.073 255 D HN 0.633 nan 8.370 nan 0.000 0.513 256 C N 2.457 121.924 119.300 0.279 0.000 2.526 256 C HA 0.144 4.604 4.460 -0.000 0.000 0.286 256 C C 2.297 177.467 174.990 0.300 0.000 1.416 256 C CA 0.274 59.474 59.018 0.303 0.000 1.671 256 C CB -1.307 26.564 27.740 0.219 0.000 1.650 256 C HN 0.726 nan 8.230 nan 0.000 0.590 257 G N 0.838 109.792 108.800 0.257 0.000 2.464 257 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 257 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 257 G C 0.110 175.202 174.900 0.320 0.000 1.138 257 G CA 0.681 45.926 45.100 0.241 0.000 0.793 257 G HN 0.705 nan 8.290 nan 0.000 0.539 258 D N -2.199 118.361 120.400 0.268 0.000 2.457 258 D HA 0.382 5.022 4.640 -0.000 0.000 0.240 258 D C 1.035 177.404 176.300 0.115 0.000 1.041 258 D CA -0.863 53.205 54.000 0.113 0.000 0.861 258 D CB 1.655 42.489 40.800 0.057 0.000 1.394 258 D HN -0.062 nan 8.370 nan 0.000 0.473 259 K N 1.317 121.595 120.400 -0.204 0.000 2.077 259 K HA -0.272 4.048 4.320 -0.000 0.000 0.213 259 K C 2.005 178.688 176.600 0.137 0.000 1.051 259 K CA 1.876 58.080 56.287 -0.139 0.000 0.929 259 K CB -0.473 31.849 32.500 -0.297 0.000 0.715 259 K HN 0.553 nan 8.250 nan 0.000 0.451 260 A N 1.284 124.158 122.820 0.091 0.000 1.902 260 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 260 A C 2.489 180.173 177.584 0.168 0.000 1.181 260 A CA 1.944 54.049 52.037 0.113 0.000 0.623 260 A CB -1.206 17.844 19.000 0.083 0.000 0.818 260 A HN 0.461 nan 8.150 nan 0.000 0.443 261 G N -1.166 107.761 108.800 0.212 0.000 2.421 261 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 261 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 261 G C 1.450 176.507 174.900 0.261 0.000 1.171 261 G CA 1.133 46.392 45.100 0.266 0.000 0.775 261 G HN 0.497 nan 8.290 nan 0.000 0.543 262 F N 1.590 121.639 119.950 0.166 0.000 2.120 262 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 262 F C 2.427 178.227 175.800 0.001 0.000 1.095 262 F CA 1.330 59.386 58.000 0.094 0.000 1.249 262 F CB -0.226 38.952 39.000 0.297 0.000 0.995 262 F HN 0.127 nan 8.300 nan 0.000 0.480 263 I N 0.016 120.571 120.570 -0.024 0.000 2.202 263 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 263 I C 2.458 178.474 176.117 -0.168 0.000 1.091 263 I CA 1.513 62.726 61.300 -0.146 0.000 1.368 263 I CB -0.714 37.305 38.000 0.032 0.000 1.058 263 I HN 0.222 nan 8.210 nan 0.000 0.410 264 Q N 0.632 120.411 119.800 -0.035 0.000 2.061 264 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 264 Q C 2.474 178.326 176.000 -0.248 0.000 0.984 264 Q CA 1.946 57.756 55.803 0.013 0.000 0.846 264 Q CB -0.342 28.547 28.738 0.251 0.000 0.902 264 Q HN 0.593 nan 8.270 nan 0.000 0.421 265 A N 1.338 123.892 122.820 -0.442 0.000 1.908 265 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 265 A C 1.840 178.965 177.584 -0.765 0.000 1.181 265 A CA 1.580 53.064 52.037 -0.923 0.000 0.627 265 A CB -0.627 17.909 19.000 -0.773 0.000 0.818 265 A HN 0.341 nan 8.150 nan 0.000 0.445 266 N N -0.510 117.795 118.700 -0.660 0.000 2.166 266 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 266 N C 1.682 176.979 175.510 -0.356 0.000 1.019 266 N CA 1.625 54.345 53.050 -0.550 0.000 0.856 266 N CB -0.277 37.858 38.487 -0.588 0.000 0.993 266 N HN 0.423 nan 8.380 nan 0.000 0.426 267 L N 1.302 122.359 121.223 -0.277 0.000 2.072 267 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 267 L C 2.234 179.023 176.870 -0.136 0.000 1.079 267 L CA 1.368 56.119 54.840 -0.149 0.000 0.752 267 L CB -0.783 41.234 42.059 -0.070 0.000 0.906 267 L HN 0.042 nan 8.230 nan 0.000 0.436 268 A N -0.923 121.773 122.820 -0.207 0.000 1.865 268 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 268 A C 2.228 179.703 177.584 -0.182 0.000 1.191 268 A CA 2.269 54.221 52.037 -0.142 0.000 0.623 268 A CB -1.192 17.662 19.000 -0.244 0.000 0.826 268 A HN 0.289 nan 8.150 nan 0.000 0.444 269 V N -0.050 119.616 119.914 -0.414 0.000 2.343 269 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 269 V C 3.047 179.066 176.094 -0.124 0.000 1.051 269 V CA 1.912 63.989 62.300 -0.370 0.000 1.036 269 V CB -1.419 30.150 31.823 -0.425 0.000 0.654 269 V HN 0.627 nan 8.190 nan 0.000 0.451 270 A N -0.013 122.730 122.820 -0.129 0.000 1.908 270 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 270 A C 2.181 179.760 177.584 -0.008 0.000 1.181 270 A CA 1.898 53.898 52.037 -0.062 0.000 0.627 270 A CB -0.606 18.347 19.000 -0.077 0.000 0.818 270 A HN 0.528 nan 8.150 nan 0.000 0.445 271 L N 0.494 121.720 121.223 0.005 0.000 2.376 271 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 271 L C 2.476 179.393 176.870 0.077 0.000 1.133 271 L CA 1.204 56.071 54.840 0.045 0.000 0.816 271 L CB -0.234 41.858 42.059 0.056 0.000 0.933 271 L HN 0.595 nan 8.230 nan 0.000 0.449 272 S N -1.576 114.186 115.700 0.105 0.000 2.575 272 S HA 0.107 4.577 4.470 -0.000 0.000 0.215 272 S C 0.900 175.572 174.600 0.120 0.000 0.966 272 S CA -0.392 57.903 58.200 0.157 0.000 0.911 272 S CB 0.066 63.454 63.200 0.314 0.000 0.780 272 S HN 0.149 nan 8.310 nan 0.000 0.514 273 R N 2.141 122.689 120.500 0.080 0.000 2.207 273 R HA 0.347 4.687 4.340 -0.000 0.000 0.334 273 R C -2.233 174.096 176.300 0.049 0.000 1.013 273 R CA -2.401 53.737 56.100 0.063 0.000 0.858 273 R CB 0.507 30.832 30.300 0.043 0.000 1.094 273 R HN 0.140 nan 8.270 nan 0.000 0.457 274 P HA -0.159 nan 4.420 nan 0.000 0.216 274 P C -0.031 177.287 177.300 0.029 0.000 1.150 274 P CA 1.358 64.480 63.100 0.038 0.000 0.843 274 P CB 0.354 32.076 31.700 0.036 0.000 0.787 275 D N -1.728 118.687 120.400 0.026 0.000 2.323 275 D HA -0.005 4.635 4.640 -0.000 0.000 0.209 275 D C 1.644 177.953 176.300 0.014 0.000 0.973 275 D CA 0.736 54.747 54.000 0.018 0.000 0.874 275 D CB -0.400 40.409 40.800 0.015 0.000 0.930 275 D HN 0.222 nan 8.370 nan 0.000 0.521 276 L N -0.277 120.955 121.223 0.016 0.000 2.500 276 L HA 0.158 4.498 4.340 -0.000 0.000 0.219 276 L C 2.243 179.123 176.870 0.017 0.000 1.057 276 L CA 0.046 54.891 54.840 0.009 0.000 0.854 276 L CB -0.169 41.889 42.059 -0.002 0.000 1.078 276 L HN -0.099 nan 8.230 nan 0.000 0.480 277 E N 1.707 121.923 120.200 0.026 0.000 2.065 277 E HA -0.240 4.110 4.350 -0.000 0.000 0.201 277 E C -0.539 176.083 176.600 0.037 0.000 1.016 277 E CA 2.122 58.542 56.400 0.034 0.000 0.818 277 E CB -0.919 28.805 29.700 0.040 0.000 0.749 277 E HN 0.268 nan 8.360 nan 0.000 0.453 278 P HA -0.171 nan 4.420 nan 0.000 0.213 278 P C 1.293 178.619 177.300 0.044 0.000 1.170 278 P CA 2.495 65.616 63.100 0.035 0.000 0.902 278 P CB -0.318 31.399 31.700 0.028 0.000 0.789 279 A N -0.839 122.005 122.820 0.039 0.000 1.908 279 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 279 A C 2.370 180.002 177.584 0.081 0.000 1.181 279 A CA 2.061 54.128 52.037 0.050 0.000 0.627 279 A CB -1.767 17.247 19.000 0.023 0.000 0.818 279 A HN 0.036 nan 8.150 nan 0.000 0.445 280 V N 0.120 120.072 119.914 0.062 0.000 2.295 280 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 280 V C 2.668 178.841 176.094 0.131 0.000 1.049 280 V CA 2.317 64.669 62.300 0.087 0.000 1.024 280 V CB -0.842 31.005 31.823 0.041 0.000 0.648 280 V HN 0.716 nan 8.190 nan 0.000 0.447 281 R N 0.498 121.049 120.500 0.086 0.000 2.080 281 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 281 R C 2.330 178.673 176.300 0.072 0.000 1.137 281 R CA 1.886 58.028 56.100 0.071 0.000 0.943 281 R CB -0.601 29.729 30.300 0.050 0.000 0.846 281 R HN 0.444 nan 8.270 nan 0.000 0.431 282 A N 0.653 123.520 122.820 0.078 0.000 1.892 282 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 282 A C 2.057 179.687 177.584 0.077 0.000 1.188 282 A CA 1.703 53.780 52.037 0.067 0.000 0.631 282 A CB -0.946 18.098 19.000 0.073 0.000 0.822 282 A HN 0.591 nan 8.150 nan 0.000 0.447 283 F N 0.743 120.694 119.950 0.002 0.000 2.084 283 F HA 0.014 4.541 4.527 -0.000 0.000 0.296 283 F C 2.573 178.374 175.800 0.002 0.000 1.111 283 F CA 1.177 59.178 58.000 0.001 0.000 1.224 283 F CB -0.678 38.321 39.000 -0.002 0.000 0.991 283 F HN 0.277 nan 8.300 nan 0.000 0.471 284 A N 0.305 123.167 122.820 0.071 0.000 1.881 284 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 284 A C 2.409 179.906 177.584 -0.144 0.000 1.215 284 A CA 2.750 54.774 52.037 -0.022 0.000 0.648 284 A CB -1.769 17.273 19.000 0.069 0.000 0.832 284 A HN 0.474 nan 8.150 nan 0.000 0.455 285 V N -0.290 119.570 119.914 -0.090 0.000 2.261 285 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 285 V C 2.337 178.345 176.094 -0.142 0.000 1.047 285 V CA 2.983 65.230 62.300 -0.088 0.000 1.015 285 V CB -0.660 31.137 31.823 -0.045 0.000 0.642 285 V HN 0.654 nan 8.190 nan 0.000 0.446 286 K N -0.006 120.284 120.400 -0.184 0.000 2.001 286 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 286 K C 2.080 178.518 176.600 -0.269 0.000 1.050 286 K CA 1.880 58.047 56.287 -0.200 0.000 0.934 286 K CB -0.594 31.789 32.500 -0.196 0.000 0.718 286 K HN 0.603 nan 8.250 nan 0.000 0.443 287 A N 0.337 122.862 122.820 -0.493 0.000 2.248 287 A HA -0.069 4.251 4.320 -0.000 0.000 0.210 287 A C 1.512 178.956 177.584 -0.233 0.000 1.174 287 A CA 0.773 52.541 52.037 -0.448 0.000 0.750 287 A CB -0.109 18.392 19.000 -0.832 0.000 0.780 287 A HN 0.249 nan 8.150 nan 0.000 0.478 288 L N -1.576 119.537 121.223 -0.182 0.000 2.640 288 L HA 0.389 4.729 4.340 -0.000 0.000 0.230 288 L C 1.045 177.874 176.870 -0.067 0.000 1.123 288 L CA 1.007 55.788 54.840 -0.098 0.000 0.900 288 L CB -0.975 41.038 42.059 -0.078 0.000 1.146 288 L HN 0.654 nan 8.230 nan 0.000 0.484 289 G N 0.000 108.756 108.800 -0.074 0.000 5.446 289 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 289 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 289 G CA 0.000 45.070 45.100 -0.049 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925