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 2wwr_1_D DATA FIRST_RESID 6 DATA SEQUENCE LMKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTMSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CXXXXXXXGL CNKDFFQKMK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTM DATA SEQUENCE SLLAANNLLA GLRGEPMPSE 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.846 176.870 -0.041 0.000 1.165 6 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 6 L CB 0.000 42.061 42.059 0.003 0.000 0.961 7 M N 2.506 122.080 119.600 -0.044 0.000 2.591 7 M HA 0.548 5.061 4.480 0.055 0.000 0.306 7 M C -0.805 175.550 176.300 0.093 0.000 1.190 7 M CA -1.001 54.262 55.300 -0.061 0.000 0.889 7 M CB 2.435 34.896 32.600 -0.230 0.000 1.728 7 M HN 0.316 nan 8.290 nan 0.000 0.458 8 K N 2.045 122.600 120.400 0.259 0.000 2.349 8 K HA 0.404 4.757 4.320 0.055 0.000 0.289 8 K C -1.102 175.612 176.600 0.189 0.000 1.064 8 K CA -0.268 56.143 56.287 0.206 0.000 0.947 8 K CB 0.508 33.117 32.500 0.182 0.000 1.007 8 K HN 0.394 nan 8.250 nan 0.000 0.478 9 V N 5.119 125.124 119.914 0.153 0.000 2.444 9 V HA 0.323 4.476 4.120 0.055 0.000 0.294 9 V C -0.984 175.226 176.094 0.194 0.000 1.022 9 V CA -0.902 61.486 62.300 0.147 0.000 0.850 9 V CB 1.005 32.882 31.823 0.089 0.000 0.992 9 V HN 0.683 nan 8.190 nan 0.000 0.426 10 F N 5.896 125.877 119.950 0.051 0.000 2.444 10 F HA 0.766 5.327 4.527 0.056 0.000 0.342 10 F C -0.456 175.377 175.800 0.055 0.000 1.121 10 F CA -0.502 57.529 58.000 0.052 0.000 0.997 10 F CB 1.603 40.625 39.000 0.038 0.000 1.130 10 F HN 0.272 nan 8.300 nan 0.000 0.454 11 V N 5.138 124.645 119.914 -0.678 0.000 2.417 11 V HA 0.174 4.328 4.120 0.055 0.000 0.291 11 V C 0.806 176.394 176.094 -0.845 0.000 1.024 11 V CA -0.061 61.922 62.300 -0.527 0.000 0.861 11 V CB 1.343 33.026 31.823 -0.234 0.000 0.985 11 V HN 0.915 nan 8.190 nan 0.000 0.436 12 T N 1.651 115.922 114.554 -0.472 0.000 2.995 12 T HA 0.077 4.460 4.350 0.055 0.000 0.269 12 T C 0.732 175.448 174.700 0.026 0.000 1.091 12 T CA 0.640 62.607 62.100 -0.221 0.000 1.128 12 T CB 0.194 69.071 68.868 0.014 0.000 0.891 12 T HN 0.486 nan 8.240 nan 0.000 0.492 13 R N 0.079 120.579 120.500 0.001 0.000 2.710 13 R HA 0.465 4.838 4.340 0.055 0.000 0.270 13 R C -1.304 174.997 176.300 0.002 0.000 1.021 13 R CA -0.903 55.242 56.100 0.077 0.000 0.889 13 R CB 1.205 31.543 30.300 0.063 0.000 1.243 13 R HN 0.079 nan 8.270 nan 0.000 0.464 14 R N 4.140 124.636 120.500 -0.007 0.000 2.402 14 R HA 0.159 4.532 4.340 0.055 0.000 0.331 14 R C -0.186 176.101 176.300 -0.023 0.000 1.040 14 R CA 0.116 56.196 56.100 -0.034 0.000 0.980 14 R CB -0.533 29.736 30.300 -0.050 0.000 0.967 14 R HN 0.571 nan 8.270 nan 0.000 0.440 15 I N 2.103 122.658 120.570 -0.025 0.000 2.793 15 I HA 0.569 4.772 4.170 0.055 0.000 0.313 15 I C -2.240 173.868 176.117 -0.015 0.000 0.998 15 I CA -3.188 58.100 61.300 -0.020 0.000 1.140 15 I CB 1.171 39.158 38.000 -0.021 0.000 1.327 15 I HN 0.376 nan 8.210 nan 0.000 0.491 16 P HA 0.067 nan 4.420 nan 0.000 0.267 16 P C 0.451 177.751 177.300 -0.000 0.000 1.200 16 P CA 0.011 63.111 63.100 0.000 0.000 0.772 16 P CB 0.849 32.551 31.700 0.004 0.000 0.855 17 A N 2.896 125.718 122.820 0.005 0.000 1.903 17 A HA -0.290 4.063 4.320 0.055 0.000 0.219 17 A C 1.947 179.530 177.584 -0.002 0.000 1.191 17 A CA 1.900 53.937 52.037 0.000 0.000 0.638 17 A CB -1.247 17.755 19.000 0.002 0.000 0.823 17 A HN 0.679 nan 8.150 nan 0.000 0.451 18 E N -1.175 119.027 120.200 0.002 0.000 2.160 18 E HA -0.149 4.234 4.350 0.055 0.000 0.195 18 E C 2.073 178.671 176.600 -0.004 0.000 0.991 18 E CA 0.791 57.191 56.400 -0.001 0.000 0.810 18 E CB -0.310 29.391 29.700 0.002 0.000 0.742 18 E HN 0.663 nan 8.360 nan 0.000 0.466 19 G N 0.835 109.632 108.800 -0.005 0.000 2.408 19 G HA2 -0.233 3.760 3.960 0.055 0.000 0.215 19 G HA3 -0.233 3.760 3.960 0.055 0.000 0.215 19 G C 1.512 176.407 174.900 -0.009 0.000 1.156 19 G CA 0.319 45.415 45.100 -0.007 0.000 0.793 19 G HN 0.090 nan 8.290 nan 0.000 0.535 20 R N 0.031 120.524 120.500 -0.010 0.000 2.081 20 R HA -0.033 4.340 4.340 0.055 0.000 0.235 20 R C 2.561 178.855 176.300 -0.009 0.000 1.131 20 R CA 1.395 57.488 56.100 -0.013 0.000 0.960 20 R CB -0.382 29.910 30.300 -0.015 0.000 0.856 20 R HN 0.225 nan 8.270 nan 0.000 0.436 21 V N 1.205 121.114 119.914 -0.007 0.000 2.255 21 V HA -0.271 3.882 4.120 0.055 0.000 0.247 21 V C 2.535 178.626 176.094 -0.005 0.000 1.051 21 V CA 2.006 64.302 62.300 -0.006 0.000 1.018 21 V CB -0.867 30.952 31.823 -0.005 0.000 0.641 21 V HN 0.573 nan 8.190 nan 0.000 0.445 22 A N -0.174 122.643 122.820 -0.006 0.000 1.873 22 A HA -0.234 4.119 4.320 0.055 0.000 0.218 22 A C 2.200 179.781 177.584 -0.004 0.000 1.193 22 A CA 2.254 54.288 52.037 -0.005 0.000 0.629 22 A CB -0.688 18.308 19.000 -0.006 0.000 0.826 22 A HN 0.523 nan 8.150 nan 0.000 0.447 23 L N -1.075 120.146 121.223 -0.004 0.000 2.141 23 L HA -0.152 4.222 4.340 0.055 0.000 0.209 23 L C 2.985 179.854 176.870 -0.001 0.000 1.094 23 L CA 0.883 55.722 54.840 -0.002 0.000 0.763 23 L CB -0.501 41.556 42.059 -0.003 0.000 0.908 23 L HN 0.455 nan 8.230 nan 0.000 0.437 24 A N 0.022 122.840 122.820 -0.003 0.000 2.014 24 A HA -0.123 4.231 4.320 0.055 0.000 0.218 24 A C 2.282 179.866 177.584 -0.001 0.000 1.163 24 A CA 1.012 53.048 52.037 -0.002 0.000 0.652 24 A CB -0.325 18.673 19.000 -0.004 0.000 0.808 24 A HN 0.329 nan 8.150 nan 0.000 0.449 25 R N -0.465 120.034 120.500 -0.002 0.000 2.310 25 R HA 0.227 4.600 4.340 0.055 0.000 0.202 25 R C 0.465 176.763 176.300 -0.002 0.000 0.933 25 R CA 0.416 56.515 56.100 -0.003 0.000 1.054 25 R CB -0.013 30.284 30.300 -0.004 0.000 0.985 25 R HN 0.377 nan 8.270 nan 0.000 0.489 26 A N 0.906 123.725 122.820 -0.001 0.000 2.527 26 A HA 0.434 4.787 4.320 0.055 0.000 0.313 26 A C 1.136 178.719 177.584 -0.001 0.000 1.410 26 A CA -0.127 51.908 52.037 -0.002 0.000 1.060 26 A CB 0.420 19.419 19.000 -0.001 0.000 1.137 26 A HN 0.322 nan 8.150 nan 0.000 0.542 27 A N 1.817 124.635 122.820 -0.003 0.000 2.125 27 A HA -0.117 4.236 4.320 0.055 0.000 0.219 27 A C 1.696 179.277 177.584 -0.005 0.000 1.156 27 A CA 1.602 53.637 52.037 -0.002 0.000 0.671 27 A CB -0.221 18.777 19.000 -0.003 0.000 0.794 27 A HN 0.734 nan 8.150 nan 0.000 0.459 28 D N -0.595 119.799 120.400 -0.009 0.000 2.178 28 D HA -0.058 4.616 4.640 0.055 0.000 0.201 28 D C 0.244 176.534 176.300 -0.018 0.000 0.980 28 D CA 0.891 54.881 54.000 -0.016 0.000 0.842 28 D CB -0.050 40.740 40.800 -0.018 0.000 0.948 28 D HN 0.435 nan 8.370 nan 0.000 0.472 29 C N -0.068 119.229 119.300 -0.005 0.000 2.719 29 C HA 0.542 5.035 4.460 0.055 0.000 0.327 29 C C 0.125 175.126 174.990 0.019 0.000 1.238 29 C CA -1.123 57.898 59.018 0.006 0.000 1.727 29 C CB 2.059 29.808 27.740 0.015 0.000 2.256 29 C HN 0.144 nan 8.230 nan 0.000 0.489 30 E N 0.980 121.201 120.200 0.035 0.000 2.141 30 E HA 0.492 4.875 4.350 0.055 0.000 0.259 30 E C -1.426 175.211 176.600 0.062 0.000 0.883 30 E CA -0.109 56.318 56.400 0.045 0.000 0.744 30 E CB 1.016 30.746 29.700 0.050 0.000 1.150 30 E HN 0.539 nan 8.360 nan 0.000 0.420 31 V N 4.758 124.702 119.914 0.051 0.000 2.383 31 V HA 0.237 4.390 4.120 0.055 0.000 0.275 31 V C 0.017 176.151 176.094 0.067 0.000 1.036 31 V CA -0.551 61.781 62.300 0.055 0.000 0.889 31 V CB 1.294 33.132 31.823 0.027 0.000 0.985 31 V HN 0.602 nan 8.190 nan 0.000 0.459 32 E N 4.028 124.292 120.200 0.107 0.000 2.166 32 E HA 0.455 4.838 4.350 0.055 0.000 0.275 32 E C -0.722 175.929 176.600 0.085 0.000 0.941 32 E CA -0.392 56.093 56.400 0.143 0.000 0.784 32 E CB 2.419 32.263 29.700 0.239 0.000 1.115 32 E HN 0.687 nan 8.360 nan 0.000 0.399 33 Q N 2.798 122.637 119.800 0.065 0.000 2.337 33 Q HA 0.207 4.580 4.340 0.055 0.000 0.270 33 Q C -1.123 174.937 176.000 0.100 0.000 1.043 33 Q CA -0.675 55.118 55.803 -0.017 0.000 0.794 33 Q CB 1.738 30.457 28.738 -0.032 0.000 1.281 33 Q HN 0.640 nan 8.270 nan 0.000 0.446 34 W N 5.861 127.072 121.300 -0.147 0.000 2.497 34 W HA 0.126 4.819 4.660 0.055 0.000 0.354 34 W C -0.722 175.771 176.519 -0.043 0.000 1.111 34 W CA -0.192 57.131 57.345 -0.037 0.000 1.510 34 W CB 0.552 30.004 29.460 -0.014 0.000 1.466 34 W HN 0.759 nan 8.180 nan 0.000 0.409 35 D N 4.265 124.449 120.400 -0.361 0.000 2.885 35 D HA 0.037 4.710 4.640 0.055 0.000 0.234 35 D C -0.464 175.561 176.300 -0.458 0.000 1.129 35 D CA 0.728 54.536 54.000 -0.320 0.000 0.991 35 D CB 0.165 40.832 40.800 -0.222 0.000 1.137 35 D HN 0.122 nan 8.370 nan 0.000 0.459 36 S N 0.029 115.433 115.700 -0.493 0.000 2.556 36 S HA 0.257 4.760 4.470 0.055 0.000 0.271 36 S C 0.095 174.629 174.600 -0.109 0.000 1.135 36 S CA -0.806 57.162 58.200 -0.388 0.000 0.858 36 S CB 1.475 64.281 63.200 -0.657 0.000 1.114 36 S HN 0.015 nan 8.310 nan 0.000 0.468 37 D N 1.126 121.496 120.400 -0.050 0.000 2.333 37 D HA 0.166 4.839 4.640 0.055 0.000 0.208 37 D C -0.044 176.290 176.300 0.058 0.000 0.984 37 D CA 0.637 54.640 54.000 0.005 0.000 0.873 37 D CB 0.291 41.085 40.800 -0.010 0.000 0.935 37 D HN 0.484 nan 8.370 nan 0.000 0.521 38 E N 1.686 121.948 120.200 0.103 0.000 2.301 38 E HA 0.205 4.588 4.350 0.055 0.000 0.275 38 E C -2.226 174.509 176.600 0.225 0.000 1.030 38 E CA -2.200 54.287 56.400 0.145 0.000 0.852 38 E CB 0.750 30.541 29.700 0.152 0.000 1.060 38 E HN 0.065 nan 8.360 nan 0.000 0.401 39 P HA 0.074 nan 4.420 nan 0.000 0.266 39 P C 0.307 177.667 177.300 0.101 0.000 1.215 39 P CA 0.047 63.216 63.100 0.116 0.000 0.763 39 P CB 0.426 32.164 31.700 0.062 0.000 0.806 40 I N 6.488 127.070 120.570 0.020 0.000 2.752 40 I HA 0.037 4.241 4.170 0.055 0.000 0.289 40 I C -1.552 174.480 176.117 -0.143 0.000 1.197 40 I CA -1.608 59.534 61.300 -0.263 0.000 1.432 40 I CB 0.614 38.265 38.000 -0.581 0.000 1.359 40 I HN 0.293 nan 8.210 nan 0.000 0.571 41 P HA 0.137 nan 4.420 nan 0.000 0.276 41 P C 0.070 177.315 177.300 -0.091 0.000 1.244 41 P CA -0.409 62.644 63.100 -0.078 0.000 0.801 41 P CB 1.052 32.716 31.700 -0.059 0.000 1.006 42 A N 2.224 125.016 122.820 -0.045 0.000 1.958 42 A HA -0.252 4.101 4.320 0.055 0.000 0.221 42 A C 2.121 179.660 177.584 -0.074 0.000 1.178 42 A CA 1.913 53.924 52.037 -0.043 0.000 0.642 42 A CB -1.118 17.869 19.000 -0.021 0.000 0.816 42 A HN 0.597 nan 8.150 nan 0.000 0.453 43 K N -1.029 119.324 120.400 -0.078 0.000 2.032 43 K HA -0.183 4.170 4.320 0.055 0.000 0.209 43 K C 2.072 178.598 176.600 -0.123 0.000 1.048 43 K CA 1.755 57.991 56.287 -0.084 0.000 0.927 43 K CB -0.141 32.319 32.500 -0.066 0.000 0.712 43 K HN 0.401 nan 8.250 nan 0.000 0.441 44 E N 0.539 120.635 120.200 -0.174 0.000 2.216 44 E HA -0.095 4.289 4.350 0.055 0.000 0.192 44 E C 1.626 178.069 176.600 -0.261 0.000 0.988 44 E CA 0.336 56.589 56.400 -0.245 0.000 0.834 44 E CB 0.029 29.482 29.700 -0.413 0.000 0.772 44 E HN 0.098 nan 8.360 nan 0.000 0.479 45 L N 1.117 122.217 121.223 -0.206 0.000 2.044 45 L HA -0.092 4.281 4.340 0.055 0.000 0.205 45 L C 1.528 178.274 176.870 -0.206 0.000 1.075 45 L CA 1.819 56.554 54.840 -0.175 0.000 0.747 45 L CB -0.340 41.683 42.059 -0.060 0.000 0.903 45 L HN 0.048 nan 8.230 nan 0.000 0.435 46 E N -0.576 119.539 120.200 -0.142 0.000 2.331 46 E HA -0.226 4.157 4.350 0.055 0.000 0.199 46 E C 2.012 178.522 176.600 -0.150 0.000 1.008 46 E CA 1.023 57.350 56.400 -0.122 0.000 0.843 46 E CB -0.094 29.555 29.700 -0.085 0.000 0.761 46 E HN 0.516 nan 8.360 nan 0.000 0.507 47 R N -0.294 120.090 120.500 -0.194 0.000 2.265 47 R HA 0.079 4.452 4.340 0.055 0.000 0.194 47 R C 2.285 178.401 176.300 -0.306 0.000 0.931 47 R CA 0.515 56.498 56.100 -0.195 0.000 1.032 47 R CB 0.185 30.401 30.300 -0.141 0.000 0.980 47 R HN 0.122 nan 8.270 nan 0.000 0.497 48 G N 0.841 109.336 108.800 -0.508 0.000 2.404 48 G HA2 -0.203 3.790 3.960 0.055 0.000 0.215 48 G HA3 -0.203 3.790 3.960 0.055 0.000 0.215 48 G C 1.421 175.759 174.900 -0.938 0.000 1.174 48 G CA 1.085 45.542 45.100 -1.072 0.000 0.780 48 G HN 0.252 nan 8.290 nan 0.000 0.537 49 V N -1.169 118.397 119.914 -0.579 0.000 3.217 49 V HA 0.510 4.663 4.120 0.055 0.000 0.264 49 V C 1.581 177.570 176.094 -0.175 0.000 1.135 49 V CA 0.141 62.277 62.300 -0.274 0.000 1.142 49 V CB -1.127 30.620 31.823 -0.126 0.000 0.754 49 V HN 0.432 nan 8.190 nan 0.000 0.484 50 A N 1.179 123.887 122.820 -0.187 0.000 2.545 50 A HA 0.464 4.817 4.320 0.055 0.000 0.253 50 A C 1.585 179.104 177.584 -0.108 0.000 1.074 50 A CA 0.719 52.680 52.037 -0.128 0.000 0.760 50 A CB -1.058 17.872 19.000 -0.117 0.000 1.005 50 A HN 2.054 nan 8.150 nan 0.000 0.506 51 G N 0.883 109.621 108.800 -0.104 0.000 2.176 51 G HA2 0.187 4.181 3.960 0.055 0.000 0.252 51 G HA3 0.187 4.181 3.960 0.055 0.000 0.252 51 G C 0.329 175.140 174.900 -0.148 0.000 1.024 51 G CA 0.437 45.468 45.100 -0.116 0.000 0.755 51 G HN 2.188 nan 8.290 nan 0.000 0.507 52 A N -1.074 121.668 122.820 -0.130 0.000 2.317 52 A HA 0.814 5.168 4.320 0.055 0.000 0.327 52 A C 0.571 178.091 177.584 -0.107 0.000 1.178 52 A CA 0.148 52.159 52.037 -0.043 0.000 0.817 52 A CB 0.750 19.768 19.000 0.030 0.000 1.189 52 A HN 0.433 nan 8.150 nan 0.000 0.489 53 H N 1.497 120.587 119.070 0.034 0.000 2.465 53 H HA 0.307 4.897 4.556 0.055 0.000 0.289 53 H C 1.195 176.544 175.328 0.035 0.000 1.022 53 H CA 1.436 57.501 56.048 0.028 0.000 1.340 53 H CB 0.575 30.353 29.762 0.026 0.000 1.437 53 H HN 0.740 nan 8.280 nan 0.000 0.539 54 G N -0.205 108.698 108.800 0.171 0.000 2.682 54 G HA2 0.500 4.493 3.960 0.055 0.000 0.300 54 G HA3 0.500 4.493 3.960 0.055 0.000 0.300 54 G C -1.934 173.043 174.900 0.128 0.000 1.391 54 G CA -0.573 44.600 45.100 0.122 0.000 0.990 54 G HN 0.093 nan 8.290 nan 0.000 0.501 55 L N 1.436 122.727 121.223 0.113 0.000 2.410 55 L HA 0.725 5.099 4.340 0.055 0.000 0.270 55 L C -1.164 175.761 176.870 0.092 0.000 0.983 55 L CA -0.817 54.108 54.840 0.141 0.000 0.822 55 L CB 2.018 44.173 42.059 0.160 0.000 1.285 55 L HN 0.497 nan 8.230 nan 0.000 0.409 56 L N 5.813 127.073 121.223 0.062 0.000 2.280 56 L HA 0.649 5.023 4.340 0.055 0.000 0.287 56 L C -0.699 176.184 176.870 0.022 0.000 1.023 56 L CA -0.316 54.542 54.840 0.029 0.000 0.819 56 L CB 0.709 42.766 42.059 -0.003 0.000 1.212 56 L HN 0.954 nan 8.230 nan 0.000 0.420 57 C N 2.833 122.164 119.300 0.053 0.000 2.971 57 C HA 0.769 5.262 4.460 0.055 0.000 0.310 57 C C -0.461 174.568 174.990 0.066 0.000 1.285 57 C CA -1.204 57.855 59.018 0.068 0.000 1.593 57 C CB 1.157 28.959 27.740 0.105 0.000 2.076 57 C HN 0.646 nan 8.230 nan 0.000 0.472 58 L N 1.224 122.472 121.223 0.042 0.000 2.358 58 L HA 0.476 4.850 4.340 0.055 0.000 0.268 58 L C 1.403 178.212 176.870 -0.102 0.000 1.032 58 L CA -0.496 54.333 54.840 -0.018 0.000 0.805 58 L CB 1.086 43.124 42.059 -0.035 0.000 1.253 58 L HN 0.935 nan 8.230 nan 0.000 0.452 59 L N 0.364 121.429 121.223 -0.262 0.000 2.151 59 L HA -0.308 4.065 4.340 0.055 0.000 0.215 59 L C 2.353 178.934 176.870 -0.481 0.000 1.084 59 L CA 1.883 56.379 54.840 -0.574 0.000 0.764 59 L CB -0.044 41.768 42.059 -0.411 0.000 0.891 59 L HN 0.987 nan 8.230 nan 0.000 0.435 60 S N -1.346 114.211 115.700 -0.238 0.000 2.368 60 S HA -0.116 4.387 4.470 0.055 0.000 0.225 60 S C 0.638 175.149 174.600 -0.147 0.000 1.030 60 S CA 0.674 58.783 58.200 -0.153 0.000 0.999 60 S CB -0.634 62.531 63.200 -0.058 0.000 0.844 60 S HN 0.417 nan 8.310 nan 0.000 0.459 61 D N 2.016 122.379 120.400 -0.061 0.000 2.345 61 D HA 0.214 4.887 4.640 0.055 0.000 0.247 61 D C -0.292 176.018 176.300 0.017 0.000 1.108 61 D CA 0.253 54.270 54.000 0.028 0.000 0.894 61 D CB 0.243 41.089 40.800 0.078 0.000 1.203 61 D HN 0.432 nan 8.370 nan 0.000 0.430 62 H N 0.445 119.582 119.070 0.111 0.000 2.587 62 H HA 0.301 4.891 4.556 0.056 0.000 0.325 62 H C -0.630 174.711 175.328 0.021 0.000 1.012 62 H CA -0.615 55.480 56.048 0.079 0.000 1.213 62 H CB 1.568 31.359 29.762 0.049 0.000 1.431 62 H HN 0.025 nan 8.280 nan 0.000 0.492 63 V N 5.861 125.813 119.914 0.065 0.000 2.304 63 V HA 0.108 4.261 4.120 0.055 0.000 0.269 63 V C -0.123 175.970 176.094 -0.001 0.000 1.036 63 V CA -0.504 61.798 62.300 0.004 0.000 0.840 63 V CB 0.595 32.382 31.823 -0.060 0.000 1.036 63 V HN 0.756 nan 8.190 nan 0.000 0.466 64 D N 3.129 123.533 120.400 0.007 0.000 2.566 64 D HA 0.320 4.993 4.640 0.055 0.000 0.254 64 D C 0.504 176.799 176.300 -0.009 0.000 1.090 64 D CA -1.118 52.883 54.000 0.002 0.000 1.034 64 D CB 1.278 42.085 40.800 0.012 0.000 1.434 64 D HN 0.127 nan 8.370 nan 0.000 0.509 65 K N -0.506 119.887 120.400 -0.012 0.000 2.520 65 K HA -0.114 4.240 4.320 0.055 0.000 0.197 65 K C 1.502 178.092 176.600 -0.017 0.000 1.044 65 K CA 0.920 57.199 56.287 -0.015 0.000 0.938 65 K CB 0.109 32.600 32.500 -0.014 0.000 0.767 65 K HN 0.259 nan 8.250 nan 0.000 0.481 66 R N 0.127 120.618 120.500 -0.015 0.000 2.175 66 R HA 0.150 4.523 4.340 0.055 0.000 0.202 66 R C 2.065 178.349 176.300 -0.027 0.000 1.018 66 R CA 0.408 56.496 56.100 -0.019 0.000 1.029 66 R CB 0.152 30.441 30.300 -0.018 0.000 0.959 66 R HN 0.155 nan 8.270 nan 0.000 0.480 67 I N 0.395 120.952 120.570 -0.023 0.000 2.716 67 I HA -0.142 4.061 4.170 0.055 0.000 0.259 67 I C 1.868 177.969 176.117 -0.027 0.000 1.172 67 I CA 0.831 62.115 61.300 -0.026 0.000 1.478 67 I CB -0.041 37.950 38.000 -0.016 0.000 1.104 67 I HN 0.064 nan 8.210 nan 0.000 0.439 68 L N 0.484 121.693 121.223 -0.023 0.000 2.131 68 L HA -0.122 4.251 4.340 0.055 0.000 0.206 68 L C 2.118 178.972 176.870 -0.027 0.000 1.087 68 L CA 1.070 55.896 54.840 -0.023 0.000 0.767 68 L CB -0.496 41.551 42.059 -0.020 0.000 0.917 68 L HN 0.194 nan 8.230 nan 0.000 0.441 69 D N 0.467 120.851 120.400 -0.027 0.000 2.097 69 D HA -0.172 4.501 4.640 0.055 0.000 0.195 69 D C 2.252 178.529 176.300 -0.037 0.000 0.989 69 D CA 1.540 55.523 54.000 -0.029 0.000 0.827 69 D CB -0.115 40.670 40.800 -0.026 0.000 0.966 69 D HN 0.283 nan 8.370 nan 0.000 0.456 70 A N 0.944 123.739 122.820 -0.042 0.000 1.986 70 A HA -0.114 4.239 4.320 0.055 0.000 0.220 70 A C 2.264 179.811 177.584 -0.062 0.000 1.171 70 A CA 2.337 54.342 52.037 -0.053 0.000 0.640 70 A CB -0.541 18.422 19.000 -0.061 0.000 0.811 70 A HN 0.264 nan 8.150 nan 0.000 0.451 71 A N -1.544 121.241 122.820 -0.057 0.000 1.935 71 A HA 0.441 4.794 4.320 0.055 0.000 0.214 71 A C 1.761 179.306 177.584 -0.065 0.000 1.178 71 A CA 1.506 53.504 52.037 -0.064 0.000 0.640 71 A CB -1.098 17.871 19.000 -0.051 0.000 0.825 71 A HN 2.172 nan 8.150 nan 0.000 0.447 72 G N -2.292 106.478 108.800 -0.051 0.000 2.782 72 G HA2 0.165 4.158 3.960 0.055 0.000 0.228 72 G HA3 0.165 4.158 3.960 0.055 0.000 0.228 72 G C 0.871 175.743 174.900 -0.045 0.000 1.372 72 G CA 0.131 45.203 45.100 -0.047 0.000 0.862 72 G HN 1.491 nan 8.290 nan 0.000 0.547 73 A N -0.367 122.430 122.820 -0.038 0.000 2.234 73 A HA -0.051 4.303 4.320 0.055 0.000 0.216 73 A C 2.125 179.684 177.584 -0.043 0.000 1.167 73 A CA 2.253 54.272 52.037 -0.029 0.000 0.698 73 A CB -0.417 18.571 19.000 -0.019 0.000 0.779 73 A HN 0.923 nan 8.150 nan 0.000 0.475 74 N N -0.589 118.065 118.700 -0.077 0.000 2.331 74 N HA -0.039 4.735 4.740 0.055 0.000 0.180 74 N C 0.151 175.571 175.510 -0.151 0.000 1.019 74 N CA 0.403 53.362 53.050 -0.151 0.000 0.881 74 N CB -0.383 37.966 38.487 -0.230 0.000 0.972 74 N HN 0.355 nan 8.380 nan 0.000 0.435 75 L N 1.382 122.559 121.223 -0.077 0.000 2.290 75 L HA 0.188 4.561 4.340 0.055 0.000 0.284 75 L C 1.010 177.894 176.870 0.023 0.000 1.078 75 L CA 0.293 55.121 54.840 -0.021 0.000 0.815 75 L CB 1.107 43.157 42.059 -0.015 0.000 1.162 75 L HN 0.052 nan 8.230 nan 0.000 0.435 76 K N 3.260 123.698 120.400 0.064 0.000 2.350 76 K HA 0.288 4.642 4.320 0.055 0.000 0.196 76 K C -0.256 176.374 176.600 0.050 0.000 1.084 76 K CA -0.028 56.295 56.287 0.061 0.000 0.967 76 K CB 0.617 33.168 32.500 0.084 0.000 0.950 76 K HN 0.313 nan 8.250 nan 0.000 0.512 77 V N 2.169 122.117 119.914 0.058 0.000 2.733 77 V HA 0.460 4.613 4.120 0.055 0.000 0.306 77 V C -1.948 174.177 176.094 0.052 0.000 1.084 77 V CA -0.940 61.390 62.300 0.050 0.000 0.905 77 V CB 1.674 33.525 31.823 0.047 0.000 1.010 77 V HN 0.150 nan 8.190 nan 0.000 0.424 78 I N 5.395 125.991 120.570 0.044 0.000 2.382 78 I HA 0.491 4.694 4.170 0.055 0.000 0.286 78 I C -0.016 176.132 176.117 0.052 0.000 1.002 78 I CA -0.255 61.073 61.300 0.047 0.000 1.135 78 I CB 1.921 39.938 38.000 0.028 0.000 1.288 78 I HN 0.564 nan 8.210 nan 0.000 0.448 79 S N 4.205 119.940 115.700 0.057 0.000 2.433 79 S HA 0.480 4.984 4.470 0.055 0.000 0.310 79 S C -0.394 174.250 174.600 0.074 0.000 1.097 79 S CA -0.292 57.945 58.200 0.062 0.000 1.103 79 S CB 1.108 64.334 63.200 0.044 0.000 0.992 79 S HN 0.643 nan 8.310 nan 0.000 0.469 80 T N 4.497 119.113 114.554 0.103 0.000 2.855 80 T HA 0.433 4.816 4.350 0.055 0.000 0.281 80 T C 0.034 174.798 174.700 0.106 0.000 1.007 80 T CA -0.577 61.600 62.100 0.128 0.000 1.009 80 T CB 0.841 69.840 68.868 0.219 0.000 0.983 80 T HN 0.745 nan 8.240 nan 0.000 0.455 81 M N 4.877 124.515 119.600 0.064 0.000 3.590 81 M HA 0.322 4.835 4.480 0.055 0.000 0.214 81 M C -0.766 175.541 176.300 0.012 0.000 1.306 81 M CA -0.176 55.142 55.300 0.030 0.000 1.479 81 M CB -0.856 31.746 32.600 0.003 0.000 1.083 81 M HN 0.694 nan 8.290 nan 0.000 0.617 82 S N -1.102 114.631 115.700 0.055 0.000 2.543 82 S HA 0.205 4.709 4.470 0.055 0.000 0.274 82 S C -0.090 174.582 174.600 0.119 0.000 1.149 82 S CA -0.949 57.268 58.200 0.028 0.000 0.866 82 S CB 1.544 64.702 63.200 -0.070 0.000 1.111 82 S HN 0.124 nan 8.310 nan 0.000 0.457 83 V N 1.865 121.838 119.914 0.099 0.000 2.548 83 V HA 0.213 4.366 4.120 0.055 0.000 0.249 83 V C 1.331 177.453 176.094 0.048 0.000 1.055 83 V CA 1.976 64.368 62.300 0.155 0.000 1.065 83 V CB -0.894 30.999 31.823 0.116 0.000 0.681 83 V HN 1.182 nan 8.190 nan 0.000 0.462 84 G N -0.311 108.497 108.800 0.014 0.000 2.340 84 G HA2 0.263 4.256 3.960 0.055 0.000 0.245 84 G HA3 0.263 4.256 3.960 0.055 0.000 0.245 84 G C 0.209 175.133 174.900 0.041 0.000 1.294 84 G CA 0.276 45.374 45.100 -0.004 0.000 0.896 84 G HN 0.365 nan 8.290 nan 0.000 0.522 85 I N 0.466 121.042 120.570 0.011 0.000 3.883 85 I HA 0.136 4.339 4.170 0.055 0.000 0.305 85 I C 1.129 177.281 176.117 0.057 0.000 1.247 85 I CA 0.039 61.330 61.300 -0.015 0.000 1.350 85 I CB 0.325 38.208 38.000 -0.195 0.000 1.194 85 I HN 0.478 nan 8.210 nan 0.000 0.441 86 D N -0.017 120.429 120.400 0.076 0.000 2.982 86 D HA -0.081 4.592 4.640 0.055 0.000 0.238 86 D C 0.779 177.169 176.300 0.150 0.000 1.168 86 D CA 0.322 54.364 54.000 0.070 0.000 0.947 86 D CB -0.945 39.884 40.800 0.049 0.000 1.147 86 D HN 0.732 nan 8.370 nan 0.000 0.450 87 H N -2.554 116.501 119.070 -0.025 0.000 3.771 87 H HA 0.321 4.910 4.556 0.056 0.000 0.260 87 H C -0.179 175.146 175.328 -0.004 0.000 1.158 87 H CA -0.647 55.378 56.048 -0.038 0.000 1.170 87 H CB -0.028 29.605 29.762 -0.215 0.000 1.539 87 H HN 0.042 nan 8.280 nan 0.000 0.634 88 L N 2.038 122.987 121.223 -0.457 0.000 2.289 88 L HA 0.612 4.985 4.340 0.055 0.000 0.285 88 L C 0.223 177.015 176.870 -0.130 0.000 1.049 88 L CA -1.175 53.468 54.840 -0.328 0.000 0.804 88 L CB 1.690 43.526 42.059 -0.371 0.000 1.195 88 L HN 0.311 nan 8.230 nan 0.000 0.428 89 A N 4.018 126.794 122.820 -0.073 0.000 2.897 89 A HA 0.144 4.498 4.320 0.055 0.000 0.287 89 A C 0.578 178.138 177.584 -0.041 0.000 1.748 89 A CA -0.135 51.880 52.037 -0.037 0.000 1.397 89 A CB -0.598 18.389 19.000 -0.021 0.000 1.049 89 A HN 0.672 nan 8.150 nan 0.000 0.592 90 L N -0.080 121.116 121.223 -0.044 0.000 2.737 90 L HA 0.364 4.737 4.340 0.055 0.000 0.236 90 L C -0.184 176.669 176.870 -0.028 0.000 1.219 90 L CA 0.827 55.644 54.840 -0.039 0.000 1.021 90 L CB -0.012 42.020 42.059 -0.045 0.000 1.291 90 L HN 0.443 nan 8.230 nan 0.000 0.470 91 D N -1.688 118.699 120.400 -0.021 0.000 2.486 91 D HA -0.005 4.669 4.640 0.055 0.000 0.243 91 D C 1.502 177.795 176.300 -0.012 0.000 1.146 91 D CA 0.186 54.178 54.000 -0.014 0.000 0.821 91 D CB 0.500 41.293 40.800 -0.012 0.000 1.201 91 D HN 0.292 nan 8.370 nan 0.000 0.525 92 E N 1.007 121.199 120.200 -0.014 0.000 2.153 92 E HA -0.039 4.344 4.350 0.055 0.000 0.194 92 E C 1.799 178.390 176.600 -0.014 0.000 0.988 92 E CA 0.830 57.221 56.400 -0.014 0.000 0.811 92 E CB -0.001 29.690 29.700 -0.015 0.000 0.746 92 E HN 0.262 nan 8.360 nan 0.000 0.466 93 I N 0.100 120.659 120.570 -0.017 0.000 2.130 93 I HA -0.203 4.000 4.170 0.055 0.000 0.232 93 I C 2.145 178.258 176.117 -0.007 0.000 1.064 93 I CA 1.041 62.333 61.300 -0.015 0.000 1.338 93 I CB -0.198 37.789 38.000 -0.022 0.000 1.084 93 I HN -0.050 nan 8.210 nan 0.000 0.404 94 K N 1.018 121.414 120.400 -0.007 0.000 2.520 94 K HA -0.228 4.125 4.320 0.055 0.000 0.197 94 K C 1.768 178.367 176.600 -0.001 0.000 1.043 94 K CA 0.557 56.844 56.287 -0.001 0.000 0.944 94 K CB -0.091 32.408 32.500 -0.000 0.000 0.770 94 K HN 0.155 nan 8.250 nan 0.000 0.480 95 K N 1.928 122.326 120.400 -0.004 0.000 2.170 95 K HA -0.316 4.037 4.320 0.055 0.000 0.217 95 K C 1.195 177.793 176.600 -0.003 0.000 0.877 95 K CA 2.277 58.561 56.287 -0.004 0.000 0.997 95 K CB -0.853 31.645 32.500 -0.003 0.000 0.964 95 K HN 0.197 nan 8.250 nan 0.000 0.519 96 R N -0.064 120.434 120.500 -0.003 0.000 2.310 96 R HA 0.173 4.546 4.340 0.055 0.000 0.202 96 R C 0.853 177.155 176.300 0.002 0.000 0.933 96 R CA 0.580 56.678 56.100 -0.002 0.000 1.054 96 R CB -0.110 30.187 30.300 -0.005 0.000 0.985 96 R HN 0.749 nan 8.270 nan 0.000 0.489 97 G N 1.667 110.470 108.800 0.004 0.000 2.198 97 G HA2 -0.284 3.709 3.960 0.055 0.000 0.260 97 G HA3 -0.284 3.709 3.960 0.055 0.000 0.260 97 G C 0.142 175.049 174.900 0.012 0.000 1.025 97 G CA 0.075 45.179 45.100 0.008 0.000 0.769 97 G HN 0.258 nan 8.290 nan 0.000 0.507 98 I N 0.016 120.593 120.570 0.011 0.000 2.472 98 I HA 0.358 4.561 4.170 0.055 0.000 0.290 98 I C 1.124 177.253 176.117 0.020 0.000 1.016 98 I CA -0.679 60.630 61.300 0.015 0.000 1.348 98 I CB 0.831 38.838 38.000 0.011 0.000 1.417 98 I HN 0.049 nan 8.210 nan 0.000 0.521 99 R N 4.410 124.926 120.500 0.026 0.000 2.404 99 R HA 0.602 4.975 4.340 0.055 0.000 0.291 99 R C -1.112 175.212 176.300 0.040 0.000 1.025 99 R CA -0.689 55.430 56.100 0.032 0.000 0.991 99 R CB 1.491 31.809 30.300 0.031 0.000 1.053 99 R HN 0.354 nan 8.270 nan 0.000 0.479 100 V N 1.158 121.105 119.914 0.055 0.000 2.555 100 V HA 0.608 4.761 4.120 0.055 0.000 0.302 100 V C 0.469 176.634 176.094 0.118 0.000 1.038 100 V CA -0.939 61.408 62.300 0.078 0.000 0.887 100 V CB 1.855 33.724 31.823 0.076 0.000 0.991 100 V HN 0.945 nan 8.190 nan 0.000 0.434 101 G N 2.807 111.678 108.800 0.118 0.000 2.420 101 G HA2 0.775 4.769 3.960 0.055 0.000 0.331 101 G HA3 0.775 4.769 3.960 0.055 0.000 0.331 101 G C -1.394 173.637 174.900 0.217 0.000 1.168 101 G CA -0.523 44.643 45.100 0.110 0.000 0.936 101 G HN 0.970 nan 8.290 nan 0.000 0.479 102 Y N -1.634 118.677 120.300 0.019 0.000 2.705 102 Y HA 0.743 5.326 4.550 0.055 0.000 0.332 102 Y C -0.343 175.566 175.900 0.015 0.000 1.221 102 Y CA -1.187 56.928 58.100 0.024 0.000 1.059 102 Y CB 1.277 39.756 38.460 0.032 0.000 1.298 102 Y HN 0.598 nan 8.280 nan 0.000 0.459 103 T N 0.599 115.223 114.554 0.117 0.000 3.327 103 T HA 0.527 4.911 4.350 0.055 0.000 0.373 103 T C -3.081 171.652 174.700 0.055 0.000 1.589 103 T CA -1.551 60.551 62.100 0.003 0.000 1.497 103 T CB 0.564 69.445 68.868 0.021 0.000 1.032 103 T HN 0.560 nan 8.240 nan 0.000 0.640 104 P HA 0.546 nan 4.420 nan 0.000 0.287 104 P C -0.239 177.070 177.300 0.015 0.000 1.296 104 P CA -0.149 62.999 63.100 0.079 0.000 0.811 104 P CB 1.086 32.880 31.700 0.157 0.000 1.211 105 D N -2.201 118.218 120.400 0.031 0.000 2.975 105 D HA -0.216 4.457 4.640 0.055 0.000 0.168 105 D C 1.301 177.604 176.300 0.005 0.000 1.704 105 D CA 1.754 55.762 54.000 0.013 0.000 1.953 105 D CB -1.853 38.947 40.800 -0.001 0.000 1.364 105 D HN 0.163 nan 8.370 nan 0.000 0.409 106 V N 0.238 120.151 119.914 -0.001 0.000 3.141 106 V HA -0.035 4.118 4.120 0.055 0.000 0.265 106 V C 1.386 177.482 176.094 0.003 0.000 1.126 106 V CA 1.837 64.134 62.300 -0.004 0.000 1.141 106 V CB -0.148 31.667 31.823 -0.013 0.000 0.743 106 V HN 0.393 nan 8.190 nan 0.000 0.492 107 L N -4.007 117.221 121.223 0.010 0.000 2.858 107 L HA 0.386 4.759 4.340 0.055 0.000 0.251 107 L C 1.743 178.620 176.870 0.010 0.000 1.149 107 L CA 0.638 55.484 54.840 0.010 0.000 0.955 107 L CB -1.004 41.064 42.059 0.015 0.000 1.289 107 L HN -0.106 nan 8.230 nan 0.000 0.542 108 T N 0.725 115.285 114.554 0.010 0.000 2.614 108 T HA -0.170 4.213 4.350 0.055 0.000 0.263 108 T C 1.194 175.895 174.700 0.000 0.000 1.055 108 T CA 2.435 64.539 62.100 0.007 0.000 1.162 108 T CB -0.327 68.546 68.868 0.008 0.000 0.863 108 T HN 0.457 nan 8.240 nan 0.000 0.414 109 D N 0.727 121.128 120.400 0.002 0.000 2.182 109 D HA -0.080 4.594 4.640 0.055 0.000 0.201 109 D C 2.215 178.515 176.300 -0.001 0.000 0.986 109 D CA 1.298 55.298 54.000 0.001 0.000 0.847 109 D CB -0.409 40.394 40.800 0.006 0.000 0.942 109 D HN 0.344 nan 8.370 nan 0.000 0.467 110 T N -0.507 114.047 114.554 0.000 0.000 2.770 110 T HA -0.094 4.289 4.350 0.055 0.000 0.263 110 T C 2.064 176.760 174.700 -0.006 0.000 1.039 110 T CA 1.463 63.562 62.100 -0.001 0.000 1.142 110 T CB -0.513 68.355 68.868 -0.000 0.000 0.868 110 T HN 0.148 nan 8.240 nan 0.000 0.435 111 T N 2.165 116.716 114.554 -0.004 0.000 2.737 111 T HA 0.037 4.421 4.350 0.055 0.000 0.265 111 T C 2.443 177.127 174.700 -0.026 0.000 1.038 111 T CA 1.104 63.200 62.100 -0.008 0.000 1.144 111 T CB -0.557 68.313 68.868 0.004 0.000 0.866 111 T HN 0.403 nan 8.240 nan 0.000 0.434 112 A N 1.342 124.144 122.820 -0.029 0.000 1.972 112 A HA -0.132 4.221 4.320 0.055 0.000 0.219 112 A C 2.219 179.774 177.584 -0.049 0.000 1.169 112 A CA 1.777 53.786 52.037 -0.047 0.000 0.635 112 A CB -0.547 18.425 19.000 -0.046 0.000 0.810 112 A HN 0.623 nan 8.150 nan 0.000 0.446 113 E N -0.450 119.732 120.200 -0.030 0.000 2.072 113 E HA -0.181 4.202 4.350 0.055 0.000 0.191 113 E C 1.933 178.511 176.600 -0.036 0.000 0.985 113 E CA 1.290 57.676 56.400 -0.024 0.000 0.801 113 E CB -0.189 29.507 29.700 -0.007 0.000 0.750 113 E HN 0.507 nan 8.360 nan 0.000 0.452 114 L N 0.722 121.924 121.223 -0.034 0.000 2.093 114 L HA -0.063 4.311 4.340 0.055 0.000 0.208 114 L C 2.365 179.199 176.870 -0.061 0.000 1.085 114 L CA 1.754 56.571 54.840 -0.039 0.000 0.755 114 L CB -0.389 41.654 42.059 -0.027 0.000 0.904 114 L HN 0.188 nan 8.230 nan 0.000 0.435 115 A N -0.873 121.905 122.820 -0.071 0.000 1.873 115 A HA -0.209 4.144 4.320 0.055 0.000 0.218 115 A C 2.219 179.731 177.584 -0.120 0.000 1.193 115 A CA 2.337 54.316 52.037 -0.095 0.000 0.629 115 A CB -1.203 17.739 19.000 -0.097 0.000 0.826 115 A HN 0.294 nan 8.150 nan 0.000 0.447 116 V N -0.484 119.354 119.914 -0.127 0.000 2.427 116 V HA -0.193 3.960 4.120 0.055 0.000 0.248 116 V C 2.763 178.759 176.094 -0.164 0.000 1.051 116 V CA 2.224 64.415 62.300 -0.182 0.000 1.048 116 V CB -0.795 30.920 31.823 -0.181 0.000 0.666 116 V HN 0.662 nan 8.190 nan 0.000 0.456 117 S N -0.140 115.499 115.700 -0.102 0.000 2.368 117 S HA -0.173 4.331 4.470 0.055 0.000 0.225 117 S C 1.928 176.481 174.600 -0.079 0.000 1.030 117 S CA 1.810 59.965 58.200 -0.074 0.000 0.999 117 S CB -0.292 62.882 63.200 -0.043 0.000 0.844 117 S HN 0.430 nan 8.310 nan 0.000 0.459 118 L N 2.003 123.177 121.223 -0.081 0.000 2.027 118 L HA 0.063 4.436 4.340 0.055 0.000 0.206 118 L C 2.184 179.003 176.870 -0.085 0.000 1.074 118 L CA 1.629 56.426 54.840 -0.073 0.000 0.745 118 L CB -0.891 41.124 42.059 -0.073 0.000 0.898 118 L HN 0.386 nan 8.230 nan 0.000 0.433 119 L N -0.690 120.459 121.223 -0.124 0.000 1.990 119 L HA -0.262 4.111 4.340 0.055 0.000 0.213 119 L C 2.529 179.300 176.870 -0.165 0.000 1.072 119 L CA 2.256 57.003 54.840 -0.155 0.000 0.755 119 L CB -0.754 41.156 42.059 -0.249 0.000 0.889 119 L HN 0.382 nan 8.230 nan 0.000 0.432 120 L N -0.501 120.605 121.223 -0.196 0.000 2.012 120 L HA -0.253 4.120 4.340 0.055 0.000 0.210 120 L C 2.615 179.438 176.870 -0.079 0.000 1.073 120 L CA 1.964 56.707 54.840 -0.161 0.000 0.748 120 L CB -0.772 41.195 42.059 -0.153 0.000 0.891 120 L HN 0.316 nan 8.230 nan 0.000 0.431 121 T N -1.443 113.073 114.554 -0.064 0.000 2.833 121 T HA -0.153 4.231 4.350 0.055 0.000 0.269 121 T C 1.767 176.450 174.700 -0.029 0.000 1.054 121 T CA 1.835 63.910 62.100 -0.043 0.000 1.135 121 T CB -0.041 68.804 68.868 -0.038 0.000 0.869 121 T HN 0.387 nan 8.240 nan 0.000 0.466 122 T N 0.818 115.362 114.554 -0.017 0.000 2.770 122 T HA -0.079 4.304 4.350 0.055 0.000 0.258 122 T C 2.345 177.077 174.700 0.054 0.000 1.039 122 T CA 1.396 63.505 62.100 0.015 0.000 1.143 122 T CB -0.651 68.234 68.868 0.027 0.000 0.866 122 T HN 0.759 nan 8.240 nan 0.000 0.428 123 C N 1.737 121.090 119.300 0.087 0.000 2.450 123 C HA 0.195 4.689 4.460 0.055 0.000 0.279 123 C C 2.219 177.275 174.990 0.111 0.000 1.335 123 C CA 0.013 59.148 59.018 0.194 0.000 1.749 123 C CB -1.007 26.936 27.740 0.339 0.000 1.963 123 C HN 0.183 nan 8.230 nan 0.000 0.501 124 R N 0.882 121.398 120.500 0.027 0.000 2.320 124 R HA 0.177 4.550 4.340 0.055 0.000 0.211 124 R C 0.736 176.991 176.300 -0.076 0.000 0.931 124 R CA -0.045 56.038 56.100 -0.028 0.000 1.071 124 R CB -0.896 29.385 30.300 -0.031 0.000 1.025 124 R HN 0.690 nan 8.270 nan 0.000 0.495 125 R N -0.066 120.399 120.500 -0.058 0.000 3.525 125 R HA -0.180 4.193 4.340 0.055 0.000 0.276 125 R C 0.640 176.869 176.300 -0.117 0.000 1.116 125 R CA 0.142 56.188 56.100 -0.090 0.000 0.745 125 R CB -1.962 28.255 30.300 -0.138 0.000 1.185 125 R HN 0.037 nan 8.270 nan 0.000 0.454 126 L N 0.356 121.525 121.223 -0.089 0.000 2.046 126 L HA -0.087 4.287 4.340 0.055 0.000 0.208 126 L C -0.498 176.323 176.870 -0.081 0.000 1.077 126 L CA 2.082 56.868 54.840 -0.091 0.000 0.747 126 L CB -0.945 41.075 42.059 -0.063 0.000 0.896 126 L HN 0.161 nan 8.230 nan 0.000 0.432 127 P HA -0.175 nan 4.420 nan 0.000 0.215 127 P C 1.562 178.833 177.300 -0.048 0.000 1.157 127 P CA 1.110 64.186 63.100 -0.040 0.000 0.863 127 P CB 0.083 31.769 31.700 -0.024 0.000 0.787 128 E N -0.291 119.870 120.200 -0.065 0.000 2.097 128 E HA -0.231 4.152 4.350 0.055 0.000 0.196 128 E C 1.913 178.445 176.600 -0.113 0.000 1.000 128 E CA 1.324 57.678 56.400 -0.077 0.000 0.804 128 E CB -0.469 29.171 29.700 -0.101 0.000 0.740 128 E HN 0.072 nan 8.360 nan 0.000 0.454 129 A N 0.816 123.533 122.820 -0.171 0.000 1.873 129 A HA -0.158 4.195 4.320 0.055 0.000 0.215 129 A C 2.129 179.634 177.584 -0.131 0.000 1.186 129 A CA 1.230 53.127 52.037 -0.232 0.000 0.616 129 A CB -0.585 18.246 19.000 -0.281 0.000 0.823 129 A HN 0.292 nan 8.150 nan 0.000 0.442 130 I N -0.593 119.928 120.570 -0.082 0.000 2.194 130 I HA -0.283 3.920 4.170 0.055 0.000 0.246 130 I C 2.569 178.693 176.117 0.013 0.000 1.093 130 I CA 1.945 63.227 61.300 -0.030 0.000 1.355 130 I CB -0.242 37.747 38.000 -0.018 0.000 1.046 130 I HN 0.405 nan 8.210 nan 0.000 0.413 131 E N 0.928 121.135 120.200 0.012 0.000 2.072 131 E HA -0.205 4.178 4.350 0.055 0.000 0.191 131 E C 2.073 178.723 176.600 0.083 0.000 0.985 131 E CA 1.214 57.640 56.400 0.042 0.000 0.801 131 E CB -0.017 29.701 29.700 0.031 0.000 0.750 131 E HN 0.288 nan 8.360 nan 0.000 0.452 132 E N -0.026 120.234 120.200 0.099 0.000 2.110 132 E HA -0.135 4.248 4.350 0.055 0.000 0.193 132 E C 2.199 178.958 176.600 0.264 0.000 0.988 132 E CA 1.013 57.537 56.400 0.207 0.000 0.804 132 E CB -0.231 29.662 29.700 0.322 0.000 0.745 132 E HN 0.205 nan 8.360 nan 0.000 0.458 133 V N 1.583 121.632 119.914 0.225 0.000 2.287 133 V HA -0.268 3.886 4.120 0.055 0.000 0.248 133 V C 2.224 178.464 176.094 0.244 0.000 1.053 133 V CA 1.928 64.417 62.300 0.316 0.000 1.027 133 V CB -0.311 31.646 31.823 0.223 0.000 0.646 133 V HN 0.231 nan 8.190 nan 0.000 0.447 134 K N 0.876 121.370 120.400 0.157 0.000 2.116 134 K HA -0.093 4.260 4.320 0.055 0.000 0.203 134 K C 1.787 178.449 176.600 0.103 0.000 1.052 134 K CA 1.431 57.788 56.287 0.117 0.000 0.952 134 K CB -0.304 32.246 32.500 0.084 0.000 0.729 134 K HN 0.676 nan 8.250 nan 0.000 0.446 135 N N -0.183 118.582 118.700 0.108 0.000 2.463 135 N HA -0.021 4.753 4.740 0.055 0.000 0.181 135 N C 0.916 176.480 175.510 0.090 0.000 1.078 135 N CA 1.035 54.138 53.050 0.088 0.000 0.902 135 N CB 0.504 39.041 38.487 0.082 0.000 0.970 135 N HN 0.201 nan 8.380 nan 0.000 0.451 136 G N -1.946 106.926 108.800 0.119 0.000 2.134 136 G HA2 -0.170 3.823 3.960 0.055 0.000 0.209 136 G HA3 -0.170 3.823 3.960 0.055 0.000 0.209 136 G C 0.858 175.822 174.900 0.105 0.000 0.993 136 G CA 0.083 45.242 45.100 0.099 0.000 0.669 136 G HN 0.659 nan 8.290 nan 0.000 0.519 137 G N -0.506 108.394 108.800 0.166 0.000 2.448 137 G HA2 0.078 4.072 3.960 0.055 0.000 0.218 137 G HA3 0.078 4.072 3.960 0.055 0.000 0.218 137 G C 0.746 175.714 174.900 0.114 0.000 1.135 137 G CA 0.755 45.953 45.100 0.163 0.000 0.784 137 G HN 0.537 nan 8.290 nan 0.000 0.543 138 W N 3.367 124.668 121.300 0.002 0.000 2.529 138 W HA 0.409 5.088 4.660 0.031 0.000 0.319 138 W C 1.240 177.668 176.519 -0.152 0.000 1.362 138 W CA -0.274 57.007 57.345 -0.107 0.000 1.348 138 W CB 0.571 30.107 29.460 0.126 0.000 1.403 138 W HN 0.024 nan 8.180 nan 0.000 0.519 139 T N 0.802 115.293 114.554 -0.105 0.000 2.978 139 T HA 0.320 4.704 4.350 0.055 0.000 0.248 139 T C 0.470 175.055 174.700 -0.193 0.000 1.018 139 T CA 0.546 62.536 62.100 -0.183 0.000 1.026 139 T CB 0.243 69.011 68.868 -0.167 0.000 1.032 139 T HN 0.300 nan 8.240 nan 0.000 0.485 140 S N -1.416 114.230 115.700 -0.089 0.000 2.656 140 S HA 0.385 4.888 4.470 0.055 0.000 0.265 140 S C -2.489 172.282 174.600 0.286 0.000 1.110 140 S CA -1.040 57.189 58.200 0.050 0.000 0.821 140 S CB 0.066 63.278 63.200 0.020 0.000 1.099 140 S HN 0.453 nan 8.310 nan 0.000 0.471 141 W N 2.879 124.297 121.300 0.197 0.000 2.303 141 W HA 0.533 5.218 4.660 0.041 0.000 0.318 141 W C -0.219 176.384 176.519 0.140 0.000 1.362 141 W CA 0.387 57.872 57.345 0.234 0.000 1.234 141 W CB 0.325 29.898 29.460 0.187 0.000 1.248 141 W HN 0.537 nan 8.180 nan 0.000 0.546 142 K N 7.296 127.473 120.400 -0.373 0.000 2.426 142 K HA 0.220 4.573 4.320 0.055 0.000 0.254 142 K C -1.829 174.396 176.600 -0.625 0.000 0.936 142 K CA -1.573 54.536 56.287 -0.296 0.000 0.801 142 K CB 2.239 34.645 32.500 -0.157 0.000 1.139 142 K HN 0.164 nan 8.250 nan 0.000 0.424 143 P HA -0.125 nan 4.420 nan 0.000 0.215 143 P C 0.435 177.626 177.300 -0.183 0.000 1.153 143 P CA 1.148 64.076 63.100 -0.286 0.000 0.853 143 P CB 0.304 32.032 31.700 0.047 0.000 0.788 144 L N -3.732 117.441 121.223 -0.082 0.000 2.818 144 L HA 0.260 4.633 4.340 0.055 0.000 0.243 144 L C 0.232 177.111 176.870 0.016 0.000 1.185 144 L CA -0.672 54.147 54.840 -0.035 0.000 0.988 144 L CB -0.121 41.935 42.059 -0.006 0.000 1.292 144 L HN 0.042 nan 8.230 nan 0.000 0.519 145 W N 0.609 121.775 121.300 -0.223 0.000 2.438 145 W HA 0.433 5.121 4.660 0.047 0.000 0.324 145 W C 0.571 176.966 176.519 -0.206 0.000 1.119 145 W CA -1.018 56.211 57.345 -0.193 0.000 1.221 145 W CB 0.835 30.179 29.460 -0.194 0.000 1.253 145 W HN -0.074 nan 8.180 nan 0.000 0.555 146 L N 5.132 125.917 121.223 -0.729 0.000 3.737 146 L HA -0.313 4.060 4.340 0.055 0.000 0.418 146 L C -0.021 176.578 176.870 -0.451 0.000 1.216 146 L CA -0.057 54.319 54.840 -0.773 0.000 0.915 146 L CB -1.927 39.377 42.059 -1.259 0.000 1.834 146 L HN 0.432 nan 8.230 nan 0.000 0.943 147 C N 0.432 119.537 119.300 -0.324 0.000 2.593 147 C HA 0.561 5.054 4.460 0.055 0.000 0.409 147 C C 1.459 176.257 174.990 -0.320 0.000 1.304 147 C CA 0.238 59.090 59.018 -0.276 0.000 2.007 147 C CB 0.281 27.882 27.740 -0.231 0.000 2.614 147 C HN 0.642 nan 8.230 nan 0.000 0.585 148 G N 1.486 110.118 108.800 -0.280 0.000 2.795 148 G HA2 0.615 4.609 3.960 0.055 0.000 0.267 148 G HA3 0.615 4.609 3.960 0.055 0.000 0.267 148 G C -1.702 172.983 174.900 -0.359 0.000 1.362 148 G CA -0.244 44.696 45.100 -0.267 0.000 1.048 148 G HN 0.644 nan 8.290 nan 0.000 0.547 149 Y N -0.605 119.721 120.300 0.042 0.000 2.341 149 Y HA 0.558 5.142 4.550 0.056 0.000 0.338 149 Y C 0.836 176.853 175.900 0.195 0.000 0.965 149 Y CA -0.484 57.665 58.100 0.083 0.000 1.108 149 Y CB 2.045 40.530 38.460 0.040 0.000 1.180 149 Y HN 0.662 nan 8.280 nan 0.000 0.458 150 G N 2.142 111.121 108.800 0.299 0.000 2.412 150 G HA2 0.427 4.420 3.960 0.055 0.000 0.318 150 G HA3 0.427 4.420 3.960 0.055 0.000 0.318 150 G C 0.249 175.345 174.900 0.327 0.000 1.146 150 G CA -0.654 44.594 45.100 0.247 0.000 0.882 150 G HN 0.812 nan 8.290 nan 0.000 0.501 151 L N 0.305 121.656 121.223 0.214 0.000 2.478 151 L HA 0.065 4.438 4.340 0.055 0.000 0.223 151 L C 1.374 178.344 176.870 0.166 0.000 1.140 151 L CA 0.422 55.369 54.840 0.178 0.000 0.842 151 L CB -0.184 41.846 42.059 -0.048 0.000 0.953 151 L HN 0.388 nan 8.230 nan 0.000 0.452 152 T N 1.173 115.817 114.554 0.150 0.000 2.784 152 T HA 0.042 4.425 4.350 0.055 0.000 0.291 152 T C 0.598 175.349 174.700 0.086 0.000 0.942 152 T CA -0.022 62.141 62.100 0.106 0.000 1.161 152 T CB 0.663 69.584 68.868 0.088 0.000 0.885 152 T HN 0.304 nan 8.240 nan 0.000 0.534 153 Q N -0.210 119.625 119.800 0.057 0.000 2.465 153 Q HA -0.178 4.195 4.340 0.055 0.000 0.248 153 Q C 0.389 176.406 176.000 0.027 0.000 0.819 153 Q CA 0.728 56.551 55.803 0.034 0.000 1.219 153 Q CB -1.878 26.881 28.738 0.034 0.000 1.472 153 Q HN 0.911 nan 8.270 nan 0.000 0.630 154 S N -0.895 114.833 115.700 0.047 0.000 2.669 154 S HA 0.629 5.132 4.470 0.055 0.000 0.270 154 S C 0.204 174.796 174.600 -0.015 0.000 1.225 154 S CA -0.456 57.777 58.200 0.055 0.000 0.991 154 S CB 2.091 65.434 63.200 0.238 0.000 0.987 154 S HN 0.108 nan 8.310 nan 0.000 0.552 155 T N 1.552 116.094 114.554 -0.019 0.000 2.770 155 T HA 0.548 4.931 4.350 0.055 0.000 0.283 155 T C -0.724 173.983 174.700 0.012 0.000 0.988 155 T CA -0.535 61.538 62.100 -0.046 0.000 0.957 155 T CB 1.024 69.869 68.868 -0.038 0.000 0.930 155 T HN 0.538 nan 8.240 nan 0.000 0.443 156 V N 2.710 122.607 119.914 -0.029 0.000 2.459 156 V HA 0.779 4.932 4.120 0.055 0.000 0.295 156 V C 0.665 176.861 176.094 0.171 0.000 1.029 156 V CA -0.769 61.592 62.300 0.102 0.000 0.874 156 V CB 1.843 33.711 31.823 0.075 0.000 0.985 156 V HN 1.008 nan 8.190 nan 0.000 0.438 157 G N 4.265 113.174 108.800 0.182 0.000 2.416 157 G HA2 0.733 4.727 3.960 0.055 0.000 0.324 157 G HA3 0.733 4.727 3.960 0.055 0.000 0.324 157 G C -0.958 174.057 174.900 0.193 0.000 1.194 157 G CA -0.483 44.734 45.100 0.195 0.000 0.922 157 G HN 0.624 nan 8.290 nan 0.000 0.467 158 I N 2.870 123.564 120.570 0.207 0.000 2.382 158 I HA 0.260 4.464 4.170 0.055 0.000 0.285 158 I C -0.204 176.015 176.117 0.171 0.000 1.007 158 I CA -0.536 60.852 61.300 0.147 0.000 1.142 158 I CB 1.891 39.943 38.000 0.086 0.000 1.289 158 I HN 0.280 nan 8.210 nan 0.000 0.453 159 I N 6.585 127.229 120.570 0.123 0.000 2.329 159 I HA 0.317 4.521 4.170 0.055 0.000 0.295 159 I C 0.829 176.998 176.117 0.086 0.000 1.109 159 I CA 0.190 61.555 61.300 0.108 0.000 1.297 159 I CB 0.240 38.278 38.000 0.062 0.000 1.433 159 I HN 0.908 nan 8.210 nan 0.000 0.509 160 G N 5.498 114.379 108.800 0.136 0.000 3.030 160 G HA2 -0.183 3.810 3.960 0.055 0.000 0.233 160 G HA3 -0.183 3.810 3.960 0.055 0.000 0.233 160 G C -0.449 174.503 174.900 0.087 0.000 1.091 160 G CA -0.913 44.251 45.100 0.107 0.000 1.113 160 G HN 0.533 nan 8.290 nan 0.000 0.556 161 L N 2.253 123.554 121.223 0.129 0.000 2.650 161 L HA 0.552 4.926 4.340 0.055 0.000 0.239 161 L C 1.355 178.222 176.870 -0.006 0.000 1.412 161 L CA 0.863 55.708 54.840 0.009 0.000 1.219 161 L CB -0.566 41.402 42.059 -0.152 0.000 1.534 161 L HN 0.569 nan 8.230 nan 0.000 0.430 162 G N -0.353 108.453 108.800 0.010 0.000 2.508 162 G HA2 0.102 4.095 3.960 0.055 0.000 0.278 162 G HA3 0.102 4.095 3.960 0.055 0.000 0.278 162 G C 0.795 175.694 174.900 -0.002 0.000 1.389 162 G CA -0.440 44.666 45.100 0.010 0.000 1.050 162 G HN 0.418 nan 8.290 nan 0.000 0.522 163 R N -1.283 119.221 120.500 0.007 0.000 2.105 163 R HA -0.117 4.256 4.340 0.055 0.000 0.239 163 R C 2.448 178.747 176.300 -0.003 0.000 1.135 163 R CA 1.469 57.573 56.100 0.007 0.000 0.967 163 R CB -0.353 29.955 30.300 0.014 0.000 0.861 163 R HN 0.461 nan 8.270 nan 0.000 0.442 164 I N 0.070 120.636 120.570 -0.006 0.000 2.202 164 I HA -0.084 4.119 4.170 0.055 0.000 0.242 164 I C 2.027 178.115 176.117 -0.048 0.000 1.091 164 I CA 1.986 63.274 61.300 -0.019 0.000 1.368 164 I CB -0.750 37.244 38.000 -0.010 0.000 1.058 164 I HN 0.175 nan 8.210 nan 0.000 0.410 165 G N -0.646 108.123 108.800 -0.053 0.000 2.432 165 G HA2 -0.250 3.744 3.960 0.055 0.000 0.219 165 G HA3 -0.250 3.744 3.960 0.055 0.000 0.219 165 G C 1.560 176.355 174.900 -0.176 0.000 1.135 165 G CA 0.773 45.816 45.100 -0.094 0.000 0.767 165 G HN 0.539 nan 8.290 nan 0.000 0.550 166 Q N 0.178 119.908 119.800 -0.116 0.000 2.124 166 Q HA 0.057 4.430 4.340 0.055 0.000 0.202 166 Q C 2.931 178.850 176.000 -0.135 0.000 0.977 166 Q CA 1.273 57.022 55.803 -0.089 0.000 0.850 166 Q CB -0.248 28.553 28.738 0.105 0.000 0.901 166 Q HN 0.470 nan 8.270 nan 0.000 0.429 167 A N 0.407 123.181 122.820 -0.077 0.000 2.070 167 A HA -0.138 4.215 4.320 0.055 0.000 0.220 167 A C 1.929 179.440 177.584 -0.122 0.000 1.159 167 A CA 0.931 52.931 52.037 -0.061 0.000 0.656 167 A CB -0.458 18.523 19.000 -0.031 0.000 0.800 167 A HN 0.304 nan 8.150 nan 0.000 0.453 168 I N -0.651 119.809 120.570 -0.184 0.000 2.193 168 I HA -0.192 4.011 4.170 0.055 0.000 0.240 168 I C 3.005 178.946 176.117 -0.293 0.000 1.084 168 I CA 0.931 62.114 61.300 -0.195 0.000 1.365 168 I CB -0.430 37.471 38.000 -0.166 0.000 1.064 168 I HN 0.328 nan 8.210 nan 0.000 0.410 169 A N 0.906 123.369 122.820 -0.595 0.000 1.883 169 A HA -0.288 4.065 4.320 0.055 0.000 0.217 169 A C 2.401 179.542 177.584 -0.738 0.000 1.186 169 A CA 2.070 53.471 52.037 -1.060 0.000 0.624 169 A CB -0.812 16.817 19.000 -2.286 0.000 0.822 169 A HN 0.358 nan 8.150 nan 0.000 0.444 170 R N -0.552 119.601 120.500 -0.578 0.000 2.113 170 R HA -0.229 4.145 4.340 0.055 0.000 0.244 170 R C 2.374 178.696 176.300 0.037 0.000 1.142 170 R CA 2.212 58.300 56.100 -0.020 0.000 0.953 170 R CB -0.249 30.110 30.300 0.097 0.000 0.860 170 R HN 0.541 nan 8.270 nan 0.000 0.438 171 R N -0.230 120.271 120.500 0.002 0.000 2.090 171 R HA 0.007 4.380 4.340 0.055 0.000 0.228 171 R C 2.278 178.720 176.300 0.236 0.000 1.110 171 R CA 1.155 57.317 56.100 0.104 0.000 0.973 171 R CB -0.089 30.240 30.300 0.047 0.000 0.869 171 R HN 0.274 nan 8.270 nan 0.000 0.440 172 L N 0.463 121.766 121.223 0.135 0.000 2.313 172 L HA -0.054 4.319 4.340 0.055 0.000 0.214 172 L C 2.382 179.529 176.870 0.462 0.000 1.119 172 L CA 0.776 55.747 54.840 0.217 0.000 0.809 172 L CB -0.282 41.845 42.059 0.114 0.000 0.933 172 L HN 0.141 nan 8.230 nan 0.000 0.449 173 K N 1.098 121.749 120.400 0.419 0.000 2.034 173 K HA -0.195 4.158 4.320 0.055 0.000 0.214 173 K C -0.731 176.048 176.600 0.299 0.000 1.051 173 K CA 1.810 58.360 56.287 0.438 0.000 0.931 173 K CB -0.742 31.974 32.500 0.359 0.000 0.715 173 K HN 0.206 nan 8.250 nan 0.000 0.446 174 P HA -0.036 nan 4.420 nan 0.000 0.242 174 P C -0.020 177.254 177.300 -0.044 0.000 1.197 174 P CA 0.656 63.788 63.100 0.052 0.000 0.765 174 P CB -0.003 31.669 31.700 -0.048 0.000 0.936 175 F N -0.316 119.657 119.950 0.037 0.000 2.769 175 F HA 0.306 4.863 4.527 0.051 0.000 0.304 175 F C 1.761 177.565 175.800 0.007 0.000 1.158 175 F CA 0.578 58.583 58.000 0.008 0.000 1.398 175 F CB -0.698 38.289 39.000 -0.022 0.000 1.094 175 F HN 0.020 nan 8.300 nan 0.000 0.553 176 G N 0.409 109.290 108.800 0.135 0.000 2.137 176 G HA2 -0.255 3.738 3.960 0.055 0.000 0.237 176 G HA3 -0.255 3.738 3.960 0.055 0.000 0.237 176 G C 0.024 174.961 174.900 0.060 0.000 1.002 176 G CA -0.004 45.147 45.100 0.085 0.000 0.702 176 G HN 0.114 nan 8.290 nan 0.000 0.515 177 V N 1.100 121.036 119.914 0.037 0.000 2.485 177 V HA 0.242 4.396 4.120 0.055 0.000 0.287 177 V C 1.585 177.603 176.094 -0.126 0.000 1.022 177 V CA 1.270 63.499 62.300 -0.118 0.000 1.067 177 V CB 1.306 32.905 31.823 -0.374 0.000 0.967 177 V HN 0.746 nan 8.190 nan 0.000 0.479 178 Q N 4.447 124.183 119.800 -0.105 0.000 2.408 178 Q HA 0.192 4.565 4.340 0.055 0.000 0.205 178 Q C 0.881 176.845 176.000 -0.059 0.000 0.919 178 Q CA 0.406 56.181 55.803 -0.048 0.000 0.932 178 Q CB 0.703 29.434 28.738 -0.011 0.000 1.058 178 Q HN 0.653 nan 8.270 nan 0.000 0.517 179 R N 0.033 120.432 120.500 -0.168 0.000 2.523 179 R HA 0.373 4.746 4.340 0.055 0.000 0.278 179 R C -1.953 174.232 176.300 -0.191 0.000 1.150 179 R CA -0.444 55.606 56.100 -0.085 0.000 0.987 179 R CB 1.152 31.440 30.300 -0.019 0.000 1.232 179 R HN 0.102 nan 8.270 nan 0.000 0.424 180 F N 4.933 124.959 119.950 0.126 0.000 2.436 180 F HA 0.495 5.054 4.527 0.054 0.000 0.340 180 F C -0.043 175.862 175.800 0.175 0.000 1.113 180 F CA -0.650 57.430 58.000 0.135 0.000 1.022 180 F CB 1.444 40.528 39.000 0.141 0.000 1.128 180 F HN 0.132 nan 8.300 nan 0.000 0.466 181 L N 4.383 125.817 121.223 0.352 0.000 2.346 181 L HA 0.572 4.945 4.340 0.055 0.000 0.274 181 L C -1.175 175.914 176.870 0.365 0.000 1.007 181 L CA -1.260 53.754 54.840 0.290 0.000 0.818 181 L CB 1.989 44.134 42.059 0.143 0.000 1.284 181 L HN 0.588 nan 8.230 nan 0.000 0.424 182 Y N 0.030 120.425 120.300 0.160 0.000 2.562 182 Y HA 0.806 5.389 4.550 0.055 0.000 0.345 182 Y C -0.863 175.117 175.900 0.133 0.000 1.045 182 Y CA -0.932 57.266 58.100 0.163 0.000 1.028 182 Y CB 2.110 40.690 38.460 0.199 0.000 1.297 182 Y HN 0.473 nan 8.280 nan 0.000 0.463 183 T N 1.094 115.690 114.554 0.071 0.000 2.883 183 T HA 0.879 5.263 4.350 0.055 0.000 0.296 183 T C -0.614 174.215 174.700 0.214 0.000 1.117 183 T CA 0.027 62.074 62.100 -0.088 0.000 1.006 183 T CB 1.472 70.255 68.868 -0.141 0.000 1.191 183 T HN 1.798 nan 8.240 nan 0.000 0.508 184 G N 1.291 110.254 108.800 0.271 0.000 2.315 184 G HA2 0.259 4.252 3.960 0.055 0.000 0.294 184 G HA3 0.259 4.252 3.960 0.055 0.000 0.294 184 G C 0.119 175.173 174.900 0.256 0.000 1.300 184 G CA -0.540 44.715 45.100 0.257 0.000 0.843 184 G HN 0.690 nan 8.290 nan 0.000 0.527 185 R N -0.456 120.140 120.500 0.158 0.000 2.070 185 R HA 0.012 4.386 4.340 0.055 0.000 0.233 185 R C 0.775 177.140 176.300 0.109 0.000 1.137 185 R CA 1.324 57.493 56.100 0.115 0.000 0.945 185 R CB -0.104 30.237 30.300 0.069 0.000 0.845 185 R HN 0.546 nan 8.270 nan 0.000 0.430 186 Q N 0.459 120.298 119.800 0.065 0.000 2.353 186 Q HA 0.340 4.713 4.340 0.055 0.000 0.268 186 Q C -2.447 173.460 176.000 -0.154 0.000 1.045 186 Q CA -2.225 53.557 55.803 -0.035 0.000 0.811 186 Q CB 2.359 31.084 28.738 -0.022 0.000 1.305 186 Q HN 0.080 nan 8.270 nan 0.000 0.447 187 P HA 0.159 nan 4.420 nan 0.000 0.281 187 P C -1.054 176.134 177.300 -0.187 0.000 1.252 187 P CA -0.196 62.468 63.100 -0.728 0.000 0.778 187 P CB 0.766 31.762 31.700 -1.173 0.000 0.895 188 R N 4.660 125.198 120.500 0.063 0.000 2.215 188 R HA 0.277 4.650 4.340 0.055 0.000 0.336 188 R C -1.711 174.605 176.300 0.026 0.000 0.996 188 R CA -1.485 54.627 56.100 0.019 0.000 0.847 188 R CB 0.994 31.283 30.300 -0.018 0.000 1.127 188 R HN 0.380 nan 8.270 nan 0.000 0.465 189 P HA -0.075 nan 4.420 nan 0.000 0.215 189 P C 0.862 178.148 177.300 -0.023 0.000 1.157 189 P CA 0.723 63.828 63.100 0.007 0.000 0.869 189 P CB 0.339 32.034 31.700 -0.009 0.000 0.781 190 E N -0.120 120.053 120.200 -0.045 0.000 2.107 190 E HA -0.155 4.229 4.350 0.055 0.000 0.191 190 E C 1.390 177.922 176.600 -0.114 0.000 0.982 190 E CA 0.788 57.148 56.400 -0.067 0.000 0.809 190 E CB -0.043 29.623 29.700 -0.056 0.000 0.756 190 E HN 0.156 nan 8.360 nan 0.000 0.459 191 E N -0.190 119.941 120.200 -0.116 0.000 2.427 191 E HA -0.024 4.359 4.350 0.055 0.000 0.196 191 E C 1.264 177.728 176.600 -0.226 0.000 1.028 191 E CA 0.701 57.007 56.400 -0.156 0.000 0.864 191 E CB 0.242 29.886 29.700 -0.092 0.000 0.813 191 E HN 0.266 nan 8.360 nan 0.000 0.514 192 A N 0.597 123.302 122.820 -0.193 0.000 2.081 192 A HA 0.308 4.661 4.320 0.055 0.000 0.214 192 A C 2.195 179.685 177.584 -0.156 0.000 1.158 192 A CA 0.792 52.730 52.037 -0.164 0.000 0.724 192 A CB -0.147 18.783 19.000 -0.116 0.000 0.826 192 A HN 0.256 nan 8.150 nan 0.000 0.463 193 A N -0.114 122.600 122.820 -0.178 0.000 2.066 193 A HA -0.100 4.253 4.320 0.055 0.000 0.218 193 A C 1.872 179.311 177.584 -0.241 0.000 1.157 193 A CA 1.442 53.396 52.037 -0.138 0.000 0.670 193 A CB -0.386 18.556 19.000 -0.095 0.000 0.804 193 A HN 0.611 nan 8.150 nan 0.000 0.453 194 E N -0.920 118.972 120.200 -0.513 0.000 2.153 194 E HA -0.175 4.208 4.350 0.055 0.000 0.194 194 E C 0.637 176.881 176.600 -0.594 0.000 0.988 194 E CA 1.346 57.343 56.400 -0.673 0.000 0.811 194 E CB -0.079 28.996 29.700 -1.042 0.000 0.746 194 E HN 0.731 nan 8.360 nan 0.000 0.466 195 F N -0.630 119.283 119.950 -0.061 0.000 2.682 195 F HA 0.322 4.883 4.527 0.056 0.000 0.308 195 F C 0.336 176.222 175.800 0.143 0.000 1.093 195 F CA -0.329 57.659 58.000 -0.020 0.000 1.244 195 F CB 0.134 38.900 39.000 -0.390 0.000 1.052 195 F HN -0.186 nan 8.300 nan 0.000 0.573 196 Q N 0.599 120.497 119.800 0.163 0.000 2.468 196 Q HA -0.187 4.186 4.340 0.055 0.000 0.289 196 Q C 0.153 176.327 176.000 0.291 0.000 1.299 196 Q CA 0.309 56.226 55.803 0.190 0.000 0.838 196 Q CB -1.353 27.492 28.738 0.179 0.000 1.195 196 Q HN 0.492 nan 8.270 nan 0.000 0.456 197 A N 1.157 124.169 122.820 0.320 0.000 2.451 197 A HA 0.257 4.610 4.320 0.055 0.000 0.266 197 A C 0.218 178.105 177.584 0.506 0.000 1.119 197 A CA -0.019 52.275 52.037 0.427 0.000 0.786 197 A CB 0.410 19.603 19.000 0.320 0.000 1.061 197 A HN 0.357 nan 8.150 nan 0.000 0.503 198 E N 2.342 122.803 120.200 0.435 0.000 2.283 198 E HA 0.299 4.682 4.350 0.055 0.000 0.278 198 E C -1.234 175.506 176.600 0.235 0.000 1.027 198 E CA -0.384 56.210 56.400 0.323 0.000 0.843 198 E CB 0.630 30.442 29.700 0.187 0.000 1.062 198 E HN 0.572 nan 8.360 nan 0.000 0.401 199 F N 5.821 125.700 119.950 -0.119 0.000 2.424 199 F HA 0.268 4.828 4.527 0.055 0.000 0.356 199 F C -0.418 175.240 175.800 -0.237 0.000 1.110 199 F CA -0.467 57.218 58.000 -0.526 0.000 1.161 199 F CB 0.479 39.187 39.000 -0.487 0.000 1.115 199 F HN 0.205 nan 8.300 nan 0.000 0.507 200 V N 2.152 121.624 119.914 -0.738 0.000 3.141 200 V HA 0.649 4.802 4.120 0.055 0.000 0.312 200 V C -0.264 175.484 176.094 -0.576 0.000 1.157 200 V CA -0.742 61.262 62.300 -0.492 0.000 1.041 200 V CB 1.055 32.748 31.823 -0.217 0.000 1.071 200 V HN 0.797 nan 8.190 nan 0.000 0.441 201 S N -0.031 115.470 115.700 -0.331 0.000 2.585 201 S HA 0.177 4.680 4.470 0.055 0.000 0.273 201 S C 1.027 175.538 174.600 -0.149 0.000 1.339 201 S CA 0.572 58.632 58.200 -0.234 0.000 1.028 201 S CB 0.881 63.999 63.200 -0.137 0.000 0.906 201 S HN 0.936 nan 8.310 nan 0.000 0.528 202 T N 3.384 117.889 114.554 -0.082 0.000 2.684 202 T HA -0.028 4.355 4.350 0.055 0.000 0.267 202 T C -0.899 173.833 174.700 0.053 0.000 1.036 202 T CA 1.881 64.004 62.100 0.037 0.000 1.148 202 T CB -1.555 67.358 68.868 0.074 0.000 0.863 202 T HN 0.616 nan 8.240 nan 0.000 0.436 203 P HA -0.099 nan 4.420 nan 0.000 0.215 203 P C 1.424 178.673 177.300 -0.086 0.000 1.157 203 P CA 1.235 64.301 63.100 -0.057 0.000 0.874 203 P CB -0.014 31.655 31.700 -0.053 0.000 0.790 204 E N -0.371 119.784 120.200 -0.076 0.000 2.085 204 E HA -0.194 4.189 4.350 0.055 0.000 0.194 204 E C 1.911 178.469 176.600 -0.070 0.000 0.994 204 E CA 0.966 57.320 56.400 -0.077 0.000 0.801 204 E CB -1.089 28.561 29.700 -0.082 0.000 0.743 204 E HN 0.100 nan 8.360 nan 0.000 0.453 205 L N -0.399 120.793 121.223 -0.052 0.000 2.056 205 L HA -0.081 4.293 4.340 0.055 0.000 0.207 205 L C 2.253 179.096 176.870 -0.045 0.000 1.078 205 L CA 1.666 56.501 54.840 -0.009 0.000 0.749 205 L CB -0.374 41.717 42.059 0.054 0.000 0.901 205 L HN 0.263 nan 8.230 nan 0.000 0.433 206 A N -0.456 122.275 122.820 -0.148 0.000 1.969 206 A HA -0.058 4.295 4.320 0.055 0.000 0.218 206 A C 2.378 179.811 177.584 -0.252 0.000 1.169 206 A CA 1.402 53.213 52.037 -0.376 0.000 0.635 206 A CB -0.810 17.702 19.000 -0.814 0.000 0.810 206 A HN 0.559 nan 8.150 nan 0.000 0.445 207 A N -1.379 121.336 122.820 -0.176 0.000 1.929 207 A HA -0.072 4.282 4.320 0.055 0.000 0.216 207 A C 2.109 179.629 177.584 -0.107 0.000 1.176 207 A CA 1.446 53.402 52.037 -0.135 0.000 0.628 207 A CB -0.215 18.721 19.000 -0.106 0.000 0.816 207 A HN 0.463 nan 8.150 nan 0.000 0.444 208 Q N 0.045 119.793 119.800 -0.087 0.000 2.349 208 Q HA 0.159 4.532 4.340 0.055 0.000 0.209 208 Q C 0.435 176.394 176.000 -0.070 0.000 0.920 208 Q CA 0.306 56.069 55.803 -0.066 0.000 0.901 208 Q CB -0.173 28.541 28.738 -0.041 0.000 1.021 208 Q HN 0.501 nan 8.270 nan 0.000 0.519 209 S N 2.221 117.884 115.700 -0.062 0.000 2.564 209 S HA 0.060 4.563 4.470 0.055 0.000 0.278 209 S C 0.567 175.091 174.600 -0.127 0.000 1.333 209 S CA -0.223 57.949 58.200 -0.047 0.000 1.048 209 S CB 0.772 63.983 63.200 0.019 0.000 0.900 209 S HN 0.165 nan 8.310 nan 0.000 0.505 210 D N 0.483 120.771 120.400 -0.187 0.000 2.277 210 D HA 0.128 4.802 4.640 0.055 0.000 0.209 210 D C -0.330 175.557 176.300 -0.689 0.000 0.970 210 D CA 1.023 54.744 54.000 -0.465 0.000 0.874 210 D CB 0.221 40.690 40.800 -0.551 0.000 0.982 210 D HN 0.392 nan 8.370 nan 0.000 0.504 211 F N 0.387 120.311 119.950 -0.043 0.000 2.540 211 F HA 0.490 5.051 4.527 0.056 0.000 0.317 211 F C -0.094 175.720 175.800 0.023 0.000 1.104 211 F CA -0.876 57.111 58.000 -0.021 0.000 0.913 211 F CB 2.081 41.054 39.000 -0.046 0.000 1.170 211 F HN -0.370 nan 8.300 nan 0.000 0.450 212 I N 3.297 124.007 120.570 0.234 0.000 2.466 212 I HA 0.556 4.759 4.170 0.055 0.000 0.289 212 I C -1.277 174.857 176.117 0.028 0.000 1.026 212 I CA -0.924 60.493 61.300 0.196 0.000 1.078 212 I CB 2.089 40.310 38.000 0.369 0.000 1.249 212 I HN 0.227 nan 8.210 nan 0.000 0.429 213 V N 6.812 126.729 119.914 0.005 0.000 2.443 213 V HA 0.328 4.481 4.120 0.055 0.000 0.293 213 V C -0.155 175.888 176.094 -0.085 0.000 1.021 213 V CA -0.781 61.457 62.300 -0.103 0.000 0.848 213 V CB 1.798 33.581 31.823 -0.068 0.000 0.998 213 V HN 0.369 nan 8.190 nan 0.000 0.424 214 V N 4.232 124.043 119.914 -0.171 0.000 2.368 214 V HA 0.482 4.635 4.120 0.055 0.000 0.266 214 V C 1.022 177.067 176.094 -0.082 0.000 1.045 214 V CA 0.468 62.711 62.300 -0.095 0.000 0.899 214 V CB 1.035 32.801 31.823 -0.096 0.000 1.006 214 V HN 1.029 nan 8.190 nan 0.000 0.470 215 A N 3.739 126.534 122.820 -0.041 0.000 2.470 215 A HA 0.187 4.540 4.320 0.055 0.000 0.251 215 A C 1.172 178.748 177.584 -0.014 0.000 1.245 215 A CA 0.127 52.142 52.037 -0.037 0.000 0.932 215 A CB -0.297 18.681 19.000 -0.037 0.000 1.037 215 A HN 0.859 nan 8.150 nan 0.000 0.522 225 L N 2.140 123.288 121.223 -0.125 0.000 2.021 225 L HA -0.025 4.349 4.340 0.055 0.000 0.215 225 L C 1.696 178.350 176.870 -0.360 0.000 1.074 225 L CA 1.907 56.621 54.840 -0.211 0.000 0.760 225 L CB -0.260 41.659 42.059 -0.233 0.000 0.889 225 L HN 0.519 nan 8.230 nan 0.000 0.433 226 C N 2.680 121.736 119.300 -0.407 0.000 2.365 226 C HA 0.333 4.826 4.460 0.055 0.000 0.412 226 C C 0.457 175.107 174.990 -0.566 0.000 1.023 226 C CA -0.755 57.866 59.018 -0.662 0.000 1.287 226 C CB -2.610 24.851 27.740 -0.465 0.000 1.675 226 C HN 0.696 nan 8.230 nan 0.000 0.520 227 N N 1.395 119.777 118.700 -0.531 0.000 3.201 227 N HA 0.314 5.087 4.740 0.055 0.000 0.344 227 N C 0.884 176.271 175.510 -0.205 0.000 1.465 227 N CA -1.142 51.773 53.050 -0.225 0.000 0.731 227 N CB 0.278 38.718 38.487 -0.078 0.000 1.677 227 N HN 0.348 nan 8.380 nan 0.000 0.631 228 K N -0.812 119.635 120.400 0.078 0.000 2.089 228 K HA -0.239 4.114 4.320 0.055 0.000 0.210 228 K C 0.380 177.005 176.600 0.042 0.000 1.048 228 K CA 2.048 58.416 56.287 0.137 0.000 0.926 228 K CB -0.448 32.109 32.500 0.096 0.000 0.714 228 K HN 0.382 nan 8.250 nan 0.000 0.448 229 D N 0.160 120.552 120.400 -0.012 0.000 2.117 229 D HA -0.141 4.532 4.640 0.055 0.000 0.197 229 D C 1.745 178.018 176.300 -0.045 0.000 0.987 229 D CA 1.045 55.033 54.000 -0.021 0.000 0.829 229 D CB -0.290 40.502 40.800 -0.014 0.000 0.961 229 D HN 0.281 nan 8.370 nan 0.000 0.460 230 F N 0.228 120.002 119.950 -0.294 0.000 2.146 230 F HA -0.167 4.393 4.527 0.055 0.000 0.298 230 F C 1.929 177.535 175.800 -0.324 0.000 1.096 230 F CA 1.057 58.833 58.000 -0.374 0.000 1.275 230 F CB -0.053 38.597 39.000 -0.584 0.000 1.008 230 F HN -0.185 nan 8.300 nan 0.000 0.480 231 F N 0.153 120.076 119.950 -0.045 0.000 2.259 231 F HA -0.127 4.434 4.527 0.056 0.000 0.298 231 F C 2.475 178.180 175.800 -0.159 0.000 1.088 231 F CA 0.778 58.691 58.000 -0.145 0.000 1.358 231 F CB -1.179 37.753 39.000 -0.113 0.000 1.040 231 F HN 0.007 nan 8.300 nan 0.000 0.505 232 Q N 0.652 120.472 119.800 0.033 0.000 2.079 232 Q HA -0.161 4.212 4.340 0.055 0.000 0.200 232 Q C 2.105 178.052 176.000 -0.087 0.000 0.974 232 Q CA 1.237 57.026 55.803 -0.023 0.000 0.840 232 Q CB -0.274 28.453 28.738 -0.020 0.000 0.898 232 Q HN 0.406 nan 8.270 nan 0.000 0.430 233 K N -0.472 119.836 120.400 -0.154 0.000 2.365 233 K HA 0.063 4.416 4.320 0.055 0.000 0.199 233 K C 0.840 177.300 176.600 -0.233 0.000 1.045 233 K CA 0.003 56.172 56.287 -0.195 0.000 0.962 233 K CB 0.114 32.475 32.500 -0.232 0.000 0.759 233 K HN 0.199 nan 8.250 nan 0.000 0.469 234 M N 1.581 121.023 119.600 -0.262 0.000 2.248 234 M HA 0.016 4.529 4.480 0.055 0.000 0.337 234 M C 0.018 176.227 176.300 -0.152 0.000 1.121 234 M CA 0.324 55.489 55.300 -0.225 0.000 1.155 234 M CB 0.561 33.057 32.600 -0.174 0.000 1.514 234 M HN -0.138 nan 8.290 nan 0.000 0.452 235 K N 1.798 122.105 120.400 -0.156 0.000 2.527 235 K HA -0.090 4.263 4.320 0.055 0.000 0.278 235 K C 0.724 177.234 176.600 -0.150 0.000 0.981 235 K CA 0.374 56.570 56.287 -0.151 0.000 1.009 235 K CB 0.404 32.795 32.500 -0.183 0.000 0.895 235 K HN 0.580 nan 8.250 nan 0.000 0.493 236 E N 0.498 120.622 120.200 -0.128 0.000 2.338 236 E HA -0.127 4.256 4.350 0.055 0.000 0.197 236 E C 1.011 177.516 176.600 -0.157 0.000 1.007 236 E CA 1.367 57.697 56.400 -0.115 0.000 0.849 236 E CB 0.068 29.721 29.700 -0.078 0.000 0.774 236 E HN 0.696 nan 8.360 nan 0.000 0.506 237 T N -2.175 112.236 114.554 -0.237 0.000 3.105 237 T HA 0.440 4.823 4.350 0.055 0.000 0.253 237 T C 0.572 174.858 174.700 -0.689 0.000 1.047 237 T CA -0.191 61.637 62.100 -0.452 0.000 0.944 237 T CB 0.467 69.101 68.868 -0.391 0.000 1.016 237 T HN 0.058 nan 8.240 nan 0.000 0.544 238 A N 1.162 123.726 122.820 -0.426 0.000 2.332 238 A HA 0.675 5.028 4.320 0.055 0.000 0.258 238 A C -0.088 177.334 177.584 -0.269 0.000 1.087 238 A CA -0.517 51.282 52.037 -0.397 0.000 0.802 238 A CB 0.590 19.450 19.000 -0.233 0.000 1.042 238 A HN 0.353 nan 8.150 nan 0.000 0.489 239 V N 0.981 120.781 119.914 -0.190 0.000 2.555 239 V HA 0.471 4.624 4.120 0.055 0.000 0.302 239 V C -0.814 175.409 176.094 0.214 0.000 1.038 239 V CA -0.269 62.063 62.300 0.054 0.000 0.887 239 V CB 1.334 33.275 31.823 0.196 0.000 0.991 239 V HN 0.754 nan 8.190 nan 0.000 0.434 240 F N 5.904 125.904 119.950 0.084 0.000 2.449 240 F HA 0.719 5.279 4.527 0.056 0.000 0.342 240 F C -0.705 175.161 175.800 0.112 0.000 1.127 240 F CA -0.642 57.441 58.000 0.139 0.000 0.975 240 F CB 0.886 40.009 39.000 0.206 0.000 1.146 240 F HN 0.247 nan 8.300 nan 0.000 0.444 241 I N 5.035 125.285 120.570 -0.534 0.000 2.474 241 I HA 0.357 4.560 4.170 0.055 0.000 0.294 241 I C -1.020 174.697 176.117 -0.667 0.000 1.005 241 I CA -0.789 60.247 61.300 -0.441 0.000 1.113 241 I CB 1.590 39.462 38.000 -0.214 0.000 1.289 241 I HN 0.598 nan 8.210 nan 0.000 0.436 242 N N 5.443 123.887 118.700 -0.427 0.000 2.371 242 N HA 0.521 5.294 4.740 0.055 0.000 0.291 242 N C -0.093 175.310 175.510 -0.178 0.000 1.053 242 N CA -0.574 52.298 53.050 -0.297 0.000 0.870 242 N CB 1.600 39.979 38.487 -0.181 0.000 1.503 242 N HN 0.597 nan 8.380 nan 0.000 0.485 243 I N 0.164 120.641 120.570 -0.156 0.000 4.327 243 I HA 0.338 4.541 4.170 0.055 0.000 0.331 243 I C 1.125 177.157 176.117 -0.142 0.000 1.348 243 I CA -0.282 60.928 61.300 -0.151 0.000 1.152 243 I CB 0.286 38.214 38.000 -0.119 0.000 1.151 243 I HN 0.348 nan 8.210 nan 0.000 0.410 244 S N 2.259 117.899 115.700 -0.100 0.000 2.326 244 S HA 0.241 4.744 4.470 0.055 0.000 0.177 244 S C 0.956 175.525 174.600 -0.052 0.000 1.249 244 S CA 0.131 58.297 58.200 -0.057 0.000 1.797 244 S CB -0.429 62.751 63.200 -0.034 0.000 0.744 244 S HN 0.342 nan 8.310 nan 0.000 0.375 245 R N -0.229 120.255 120.500 -0.027 0.000 2.828 245 R HA 0.578 4.951 4.340 0.055 0.000 0.264 245 R C 1.532 177.824 176.300 -0.012 0.000 1.022 245 R CA -0.120 55.975 56.100 -0.008 0.000 1.021 245 R CB 0.877 31.186 30.300 0.014 0.000 1.163 245 R HN 0.571 nan 8.270 nan 0.000 0.494 246 G N 0.358 109.157 108.800 -0.001 0.000 2.430 246 G HA2 -0.216 3.777 3.960 0.055 0.000 0.216 246 G HA3 -0.216 3.777 3.960 0.055 0.000 0.216 246 G C 0.739 175.658 174.900 0.031 0.000 1.146 246 G CA 0.624 45.730 45.100 0.010 0.000 0.793 246 G HN 0.754 nan 8.290 nan 0.000 0.537 247 D N 1.010 121.427 120.400 0.028 0.000 2.363 247 D HA -0.071 4.602 4.640 0.055 0.000 0.226 247 D C 2.256 178.570 176.300 0.023 0.000 1.020 247 D CA 0.822 54.839 54.000 0.029 0.000 0.892 247 D CB -0.361 40.455 40.800 0.026 0.000 0.900 247 D HN 0.377 nan 8.370 nan 0.000 0.531 248 V N -2.360 117.568 119.914 0.024 0.000 2.951 248 V HA 0.133 4.287 4.120 0.055 0.000 0.255 248 V C 0.851 176.962 176.094 0.027 0.000 1.088 248 V CA -0.092 62.214 62.300 0.009 0.000 1.109 248 V CB -0.394 31.430 31.823 0.001 0.000 0.724 248 V HN -0.004 nan 8.190 nan 0.000 0.471 249 V N 2.873 122.840 119.914 0.088 0.000 2.407 249 V HA 0.310 4.463 4.120 0.055 0.000 0.278 249 V C 0.275 176.441 176.094 0.119 0.000 1.037 249 V CA -0.437 61.952 62.300 0.149 0.000 0.900 249 V CB 1.052 33.023 31.823 0.246 0.000 0.983 249 V HN 0.550 nan 8.190 nan 0.000 0.459 250 N N 4.119 122.896 118.700 0.128 0.000 2.415 250 N HA 0.095 4.869 4.740 0.055 0.000 0.250 250 N C 0.889 176.506 175.510 0.179 0.000 1.127 250 N CA 0.112 53.241 53.050 0.131 0.000 0.945 250 N CB 1.148 39.701 38.487 0.109 0.000 1.196 250 N HN 0.694 nan 8.380 nan 0.000 0.499 251 Q N 1.705 121.594 119.800 0.149 0.000 2.224 251 Q HA -0.101 4.273 4.340 0.055 0.000 0.203 251 Q C 0.536 176.640 176.000 0.174 0.000 0.970 251 Q CA 1.151 57.056 55.803 0.169 0.000 0.865 251 Q CB 0.359 29.205 28.738 0.180 0.000 0.922 251 Q HN 0.594 nan 8.270 nan 0.000 0.445 252 D N 0.367 120.851 120.400 0.139 0.000 2.123 252 D HA -0.120 4.554 4.640 0.055 0.000 0.200 252 D C 1.179 177.569 176.300 0.149 0.000 0.976 252 D CA 1.004 55.078 54.000 0.124 0.000 0.831 252 D CB -0.097 40.749 40.800 0.076 0.000 0.974 252 D HN 0.178 nan 8.370 nan 0.000 0.469 253 D N 0.395 120.886 120.400 0.152 0.000 2.144 253 D HA -0.119 4.554 4.640 0.055 0.000 0.199 253 D C 2.066 178.396 176.300 0.049 0.000 0.984 253 D CA 0.268 54.374 54.000 0.177 0.000 0.834 253 D CB -0.292 40.679 40.800 0.285 0.000 0.955 253 D HN 0.092 nan 8.370 nan 0.000 0.465 254 L N -0.219 120.995 121.223 -0.016 0.000 2.046 254 L HA -0.172 4.201 4.340 0.055 0.000 0.208 254 L C 2.139 178.876 176.870 -0.222 0.000 1.077 254 L CA 1.540 56.140 54.840 -0.401 0.000 0.747 254 L CB -0.829 41.120 42.059 -0.184 0.000 0.896 254 L HN 0.093 nan 8.230 nan 0.000 0.432 255 Y N -0.443 119.790 120.300 -0.112 0.000 2.145 255 Y HA -0.277 4.306 4.550 0.055 0.000 0.286 255 Y C 2.725 178.569 175.900 -0.093 0.000 1.145 255 Y CA 2.212 60.266 58.100 -0.077 0.000 1.148 255 Y CB -0.319 38.119 38.460 -0.036 0.000 0.981 255 Y HN 0.321 nan 8.280 nan 0.000 0.507 256 Q N 0.560 120.316 119.800 -0.073 0.000 2.084 256 Q HA -0.167 4.206 4.340 0.055 0.000 0.202 256 Q C 2.332 178.210 176.000 -0.205 0.000 0.978 256 Q CA 1.672 57.399 55.803 -0.128 0.000 0.844 256 Q CB -0.436 28.313 28.738 0.018 0.000 0.898 256 Q HN 0.627 nan 8.270 nan 0.000 0.426 257 A N 0.342 123.025 122.820 -0.228 0.000 1.929 257 A HA -0.068 4.285 4.320 0.055 0.000 0.216 257 A C 2.239 179.664 177.584 -0.265 0.000 1.176 257 A CA 0.795 52.687 52.037 -0.242 0.000 0.628 257 A CB -0.533 18.260 19.000 -0.345 0.000 0.816 257 A HN 0.382 nan 8.150 nan 0.000 0.444 258 L N -0.874 120.157 121.223 -0.320 0.000 2.109 258 L HA -0.124 4.249 4.340 0.055 0.000 0.207 258 L C 2.977 179.690 176.870 -0.263 0.000 1.086 258 L CA 0.965 55.649 54.840 -0.260 0.000 0.760 258 L CB -0.353 41.567 42.059 -0.231 0.000 0.910 258 L HN 0.424 nan 8.230 nan 0.000 0.437 259 A N -0.554 122.031 122.820 -0.392 0.000 2.014 259 A HA -0.119 4.234 4.320 0.055 0.000 0.218 259 A C 2.317 179.768 177.584 -0.221 0.000 1.163 259 A CA 1.567 53.376 52.037 -0.380 0.000 0.652 259 A CB -0.301 18.298 19.000 -0.668 0.000 0.808 259 A HN 0.484 nan 8.150 nan 0.000 0.449 260 S N -3.145 112.442 115.700 -0.189 0.000 2.523 260 S HA 0.439 4.943 4.470 0.055 0.000 0.217 260 S C 1.261 175.805 174.600 -0.093 0.000 0.996 260 S CA 0.986 59.114 58.200 -0.119 0.000 0.921 260 S CB 0.309 63.450 63.200 -0.098 0.000 0.829 260 S HN 1.787 nan 8.310 nan 0.000 0.495 261 G N 1.373 110.110 108.800 -0.105 0.000 2.176 261 G HA2 -0.259 3.734 3.960 0.055 0.000 0.232 261 G HA3 -0.259 3.734 3.960 0.055 0.000 0.232 261 G C 0.737 175.588 174.900 -0.081 0.000 0.986 261 G CA 0.280 45.331 45.100 -0.081 0.000 0.643 261 G HN 0.406 nan 8.290 nan 0.000 0.522 262 K N 0.123 120.469 120.400 -0.090 0.000 2.152 262 K HA 0.142 4.496 4.320 0.055 0.000 0.206 262 K C 1.463 178.012 176.600 -0.086 0.000 1.048 262 K CA 1.816 58.057 56.287 -0.076 0.000 0.933 262 K CB -0.135 32.329 32.500 -0.060 0.000 0.721 262 K HN 0.957 nan 8.250 nan 0.000 0.447 263 I N -6.388 114.115 120.570 -0.110 0.000 2.969 263 I HA 0.498 4.702 4.170 0.055 0.000 0.307 263 I C 0.494 176.547 176.117 -0.107 0.000 1.149 263 I CA -0.903 60.331 61.300 -0.110 0.000 1.008 263 I CB 2.150 40.094 38.000 -0.094 0.000 1.232 263 I HN -0.213 nan 8.210 nan 0.000 0.435 264 A N 3.126 125.876 122.820 -0.117 0.000 1.874 264 A HA 0.698 5.051 4.320 0.055 0.000 0.214 264 A C 1.119 178.689 177.584 -0.023 0.000 1.189 264 A CA 1.362 53.353 52.037 -0.076 0.000 0.615 264 A CB -0.423 18.474 19.000 -0.171 0.000 0.830 264 A HN 1.341 nan 8.150 nan 0.000 0.443 265 A N -2.708 120.103 122.820 -0.015 0.000 2.608 265 A HA 0.709 5.062 4.320 0.055 0.000 0.292 265 A C -0.791 176.831 177.584 0.064 0.000 1.066 265 A CA 0.054 52.106 52.037 0.024 0.000 0.676 265 A CB 0.377 19.413 19.000 0.060 0.000 1.277 265 A HN 1.721 nan 8.150 nan 0.000 0.413 266 A N -0.222 122.642 122.820 0.072 0.000 2.449 266 A HA 0.897 5.250 4.320 0.055 0.000 0.302 266 A C -0.110 177.525 177.584 0.086 0.000 1.048 266 A CA -0.083 52.036 52.037 0.136 0.000 0.708 266 A CB 1.719 20.820 19.000 0.170 0.000 1.274 266 A HN 2.286 nan 8.150 nan 0.000 0.410 267 G N 0.673 109.511 108.800 0.063 0.000 2.609 267 G HA2 0.599 4.592 3.960 0.055 0.000 0.308 267 G HA3 0.599 4.592 3.960 0.055 0.000 0.308 267 G C -1.204 173.686 174.900 -0.017 0.000 1.369 267 G CA -0.432 44.675 45.100 0.011 0.000 0.958 267 G HN 0.660 nan 8.290 nan 0.000 0.499 268 L N 1.981 123.196 121.223 -0.013 0.000 2.376 268 L HA 0.363 4.737 4.340 0.055 0.000 0.275 268 L C 0.112 176.943 176.870 -0.064 0.000 0.987 268 L CA -0.737 54.084 54.840 -0.032 0.000 0.828 268 L CB 2.463 44.526 42.059 0.008 0.000 1.249 268 L HN 0.579 nan 8.230 nan 0.000 0.409 269 D N 1.346 121.681 120.400 -0.110 0.000 2.346 269 D HA 0.065 4.738 4.640 0.055 0.000 0.206 269 D C 0.077 176.230 176.300 -0.245 0.000 1.001 269 D CA 0.490 54.402 54.000 -0.146 0.000 0.871 269 D CB 0.768 41.472 40.800 -0.159 0.000 0.943 269 D HN 0.246 nan 8.370 nan 0.000 0.518 270 V N -1.515 118.261 119.914 -0.231 0.000 2.823 270 V HA 0.877 5.030 4.120 0.055 0.000 0.312 270 V C -0.251 175.785 176.094 -0.097 0.000 1.072 270 V CA -0.419 61.737 62.300 -0.240 0.000 0.937 270 V CB 1.495 33.135 31.823 -0.305 0.000 1.013 270 V HN 0.108 nan 8.190 nan 0.000 0.430 271 T N -0.243 114.275 114.554 -0.060 0.000 2.816 271 T HA 0.672 5.055 4.350 0.055 0.000 0.299 271 T C -0.569 174.113 174.700 -0.029 0.000 1.230 271 T CA -0.625 61.446 62.100 -0.048 0.000 1.007 271 T CB 1.793 70.609 68.868 -0.086 0.000 1.289 271 T HN 0.854 nan 8.240 nan 0.000 0.508 272 S N 3.074 118.750 115.700 -0.040 0.000 2.566 272 S HA 0.656 5.159 4.470 0.055 0.000 0.324 272 S C -2.313 172.265 174.600 -0.038 0.000 1.081 272 S CA -0.850 57.341 58.200 -0.015 0.000 1.105 272 S CB 1.135 64.344 63.200 0.015 0.000 0.981 272 S HN 0.733 nan 8.310 nan 0.000 0.464 273 P HA 0.482 nan 4.420 nan 0.000 0.321 273 P C -1.017 176.281 177.300 -0.002 0.000 1.304 273 P CA -0.691 62.412 63.100 0.005 0.000 0.759 273 P CB 0.896 32.608 31.700 0.021 0.000 1.385 274 E N 0.028 120.242 120.200 0.024 0.000 2.216 274 E HA 0.368 4.752 4.350 0.055 0.000 0.260 274 E C -1.868 174.750 176.600 0.030 0.000 0.880 274 E CA -1.626 54.792 56.400 0.030 0.000 0.765 274 E CB 0.874 30.613 29.700 0.064 0.000 1.174 274 E HN 0.422 nan 8.360 nan 0.000 0.417 275 P HA 0.189 nan 4.420 nan 0.000 0.274 275 P C -0.519 176.778 177.300 -0.005 0.000 1.246 275 P CA -0.498 62.609 63.100 0.012 0.000 0.795 275 P CB 1.013 32.722 31.700 0.015 0.000 1.006 276 L N 2.511 123.717 121.223 -0.029 0.000 2.331 276 L HA 0.225 4.598 4.340 0.055 0.000 0.278 276 L C -1.667 175.201 176.870 -0.003 0.000 1.106 276 L CA -1.835 52.968 54.840 -0.061 0.000 0.824 276 L CB 0.645 42.623 42.059 -0.136 0.000 1.142 276 L HN 0.354 nan 8.230 nan 0.000 0.443 277 P HA -0.011 nan 4.420 nan 0.000 0.265 277 P C 0.716 178.057 177.300 0.068 0.000 1.193 277 P CA -0.180 62.951 63.100 0.053 0.000 0.765 277 P CB 0.517 32.260 31.700 0.071 0.000 0.823 278 T N -1.088 113.495 114.554 0.048 0.000 2.897 278 T HA -0.196 4.187 4.350 0.055 0.000 0.271 278 T C 1.018 175.751 174.700 0.055 0.000 1.084 278 T CA 1.237 63.365 62.100 0.047 0.000 1.123 278 T CB -0.818 68.070 68.868 0.033 0.000 0.865 278 T HN 0.519 nan 8.240 nan 0.000 0.496 279 N N 0.597 119.330 118.700 0.055 0.000 2.279 279 N HA -0.021 4.752 4.740 0.055 0.000 0.226 279 N C 0.012 175.539 175.510 0.029 0.000 1.126 279 N CA -0.464 52.606 53.050 0.033 0.000 0.846 279 N CB -0.821 37.672 38.487 0.010 0.000 1.050 279 N HN 0.557 nan 8.380 nan 0.000 0.502 280 H N 1.524 120.581 119.070 -0.021 0.000 2.732 280 H HA 0.137 4.726 4.556 0.055 0.000 0.351 280 H C -1.501 173.792 175.328 -0.058 0.000 1.090 280 H CA -1.028 54.998 56.048 -0.038 0.000 1.431 280 H CB 1.678 31.430 29.762 -0.017 0.000 1.447 280 H HN -0.081 nan 8.280 nan 0.000 0.582 281 P HA -0.183 nan 4.420 nan 0.000 0.216 281 P C 1.812 179.085 177.300 -0.045 0.000 1.154 281 P CA 1.162 63.987 63.100 -0.457 0.000 0.865 281 P CB 0.189 31.353 31.700 -0.893 0.000 0.789 282 L N -1.662 119.702 121.223 0.236 0.000 2.131 282 L HA -0.146 4.227 4.340 0.055 0.000 0.210 282 L C 2.223 179.220 176.870 0.212 0.000 1.092 282 L CA 1.093 56.126 54.840 0.322 0.000 0.759 282 L CB -0.750 41.506 42.059 0.329 0.000 0.903 282 L HN -0.021 nan 8.230 nan 0.000 0.435 283 L N -0.547 120.787 121.223 0.187 0.000 2.551 283 L HA -0.077 4.296 4.340 0.055 0.000 0.228 283 L C 2.152 179.076 176.870 0.090 0.000 1.153 283 L CA 1.018 55.927 54.840 0.114 0.000 0.851 283 L CB -0.611 41.506 42.059 0.098 0.000 0.959 283 L HN 0.409 nan 8.230 nan 0.000 0.451 284 T N -3.208 111.409 114.554 0.104 0.000 3.122 284 T HA 0.249 4.632 4.350 0.055 0.000 0.250 284 T C 0.475 175.240 174.700 0.107 0.000 1.067 284 T CA -0.156 61.999 62.100 0.091 0.000 0.966 284 T CB -0.080 68.836 68.868 0.080 0.000 1.002 284 T HN 0.034 nan 8.240 nan 0.000 0.542 285 L N 1.876 123.168 121.223 0.114 0.000 2.317 285 L HA 0.516 4.890 4.340 0.055 0.000 0.281 285 L C 1.396 178.291 176.870 0.041 0.000 1.024 285 L CA -0.962 53.922 54.840 0.073 0.000 0.810 285 L CB 2.059 44.158 42.059 0.067 0.000 1.240 285 L HN 0.152 nan 8.230 nan 0.000 0.427 286 K N 0.859 121.270 120.400 0.019 0.000 2.361 286 K HA -0.004 4.350 4.320 0.055 0.000 0.196 286 K C 0.590 177.192 176.600 0.002 0.000 1.039 286 K CA 0.442 56.735 56.287 0.011 0.000 1.001 286 K CB 0.103 32.607 32.500 0.006 0.000 0.795 286 K HN 0.629 nan 8.250 nan 0.000 0.495 287 N N 1.040 119.738 118.700 -0.003 0.000 2.327 287 N HA 0.004 4.778 4.740 0.055 0.000 0.231 287 N C -1.067 174.447 175.510 0.006 0.000 1.130 287 N CA -0.464 52.584 53.050 -0.002 0.000 0.845 287 N CB -0.035 38.444 38.487 -0.014 0.000 1.073 287 N HN 0.194 nan 8.380 nan 0.000 0.496 288 C N 0.944 120.255 119.300 0.018 0.000 2.660 288 C HA 0.466 4.960 4.460 0.055 0.000 0.336 288 C C -0.649 174.361 174.990 0.034 0.000 1.058 288 C CA -0.559 58.479 59.018 0.033 0.000 1.368 288 C CB -0.144 27.625 27.740 0.048 0.000 1.884 288 C HN 0.175 nan 8.230 nan 0.000 0.454 289 V N 7.607 127.537 119.914 0.026 0.000 2.432 289 V HA 0.423 4.577 4.120 0.055 0.000 0.271 289 V C 0.180 176.282 176.094 0.013 0.000 1.046 289 V CA 0.138 62.447 62.300 0.015 0.000 0.945 289 V CB 1.132 32.957 31.823 0.004 0.000 0.992 289 V HN 0.734 nan 8.190 nan 0.000 0.471 290 I N 6.174 126.750 120.570 0.011 0.000 2.406 290 I HA 0.474 4.677 4.170 0.055 0.000 0.290 290 I C -0.406 175.708 176.117 -0.005 0.000 0.999 290 I CA -0.246 61.054 61.300 0.001 0.000 1.124 290 I CB 1.683 39.685 38.000 0.004 0.000 1.289 290 I HN 0.387 nan 8.210 nan 0.000 0.441 291 L N 7.344 128.558 121.223 -0.015 0.000 2.330 291 L HA 0.555 4.928 4.340 0.055 0.000 0.271 291 L C -2.167 174.701 176.870 -0.003 0.000 1.013 291 L CA -1.683 53.150 54.840 -0.011 0.000 0.816 291 L CB 1.578 43.626 42.059 -0.019 0.000 1.287 291 L HN 0.363 nan 8.230 nan 0.000 0.435 292 P HA 0.119 nan 4.420 nan 0.000 0.208 292 P C -0.394 176.966 177.300 0.099 0.000 1.837 292 P CA -0.255 62.868 63.100 0.039 0.000 0.953 292 P CB -0.391 31.325 31.700 0.026 0.000 1.870 293 H N 1.522 120.575 119.070 -0.028 0.000 2.604 293 H HA -0.146 4.443 4.556 0.055 0.000 0.324 293 H C 0.541 175.848 175.328 -0.035 0.000 1.068 293 H CA -0.139 55.889 56.048 -0.032 0.000 1.091 293 H CB -0.733 29.008 29.762 -0.035 0.000 1.611 293 H HN 0.417 nan 8.280 nan 0.000 0.387 294 I N -1.771 118.868 120.570 0.116 0.000 3.941 294 I HA 0.328 4.531 4.170 0.055 0.000 0.335 294 I C 2.052 178.196 176.117 0.045 0.000 1.402 294 I CA 0.216 61.547 61.300 0.053 0.000 1.112 294 I CB 0.386 38.393 38.000 0.013 0.000 1.043 294 I HN 0.394 nan 8.210 nan 0.000 0.395 295 G N 2.465 111.318 108.800 0.088 0.000 2.663 295 G HA2 -0.409 3.584 3.960 0.055 0.000 0.222 295 G HA3 -0.409 3.584 3.960 0.055 0.000 0.222 295 G C 1.456 176.373 174.900 0.028 0.000 1.146 295 G CA 1.614 46.747 45.100 0.055 0.000 0.764 295 G HN 0.646 nan 8.290 nan 0.000 0.608 296 S N -0.864 114.851 115.700 0.025 0.000 2.602 296 S HA 0.642 5.145 4.470 0.055 0.000 0.240 296 S C 0.922 175.506 174.600 -0.026 0.000 0.992 296 S CA 0.553 58.752 58.200 -0.002 0.000 0.971 296 S CB 0.791 63.989 63.200 -0.004 0.000 0.855 296 S HN 0.731 nan 8.310 nan 0.000 0.481 297 A N 2.518 125.319 122.820 -0.032 0.000 3.063 297 A HA 0.532 4.885 4.320 0.055 0.000 0.263 297 A C 0.715 178.241 177.584 -0.097 0.000 1.736 297 A CA -0.123 51.874 52.037 -0.067 0.000 1.408 297 A CB -1.182 17.783 19.000 -0.058 0.000 1.108 297 A HN 0.652 nan 8.150 nan 0.000 0.621 298 T N -3.190 111.308 114.554 -0.093 0.000 2.924 298 T HA 0.466 4.850 4.350 0.055 0.000 0.291 298 T C 0.849 175.477 174.700 -0.121 0.000 1.045 298 T CA -0.601 61.436 62.100 -0.104 0.000 1.015 298 T CB 0.834 69.693 68.868 -0.015 0.000 1.103 298 T HN 0.436 nan 8.240 nan 0.000 0.496 299 H N 0.892 119.960 119.070 -0.003 0.000 2.290 299 H HA -0.039 4.549 4.556 0.053 0.000 0.298 299 H C 2.391 177.716 175.328 -0.005 0.000 1.087 299 H CA 1.834 57.879 56.048 -0.005 0.000 1.291 299 H CB 0.020 29.779 29.762 -0.004 0.000 1.369 299 H HN 0.575 nan 8.280 nan 0.000 0.492 300 R N -0.033 120.541 120.500 0.123 0.000 2.094 300 R HA -0.122 4.251 4.340 0.055 0.000 0.239 300 R C 2.462 178.781 176.300 0.031 0.000 1.137 300 R CA 1.983 58.120 56.100 0.061 0.000 0.943 300 R CB -0.406 29.921 30.300 0.046 0.000 0.850 300 R HN 0.287 nan 8.270 nan 0.000 0.433 301 T N 0.702 115.266 114.554 0.017 0.000 2.701 301 T HA -0.073 4.310 4.350 0.055 0.000 0.263 301 T C 1.852 176.549 174.700 -0.005 0.000 1.040 301 T CA 0.881 62.982 62.100 0.002 0.000 1.147 301 T CB -0.072 68.793 68.868 -0.005 0.000 0.865 301 T HN 0.158 nan 8.240 nan 0.000 0.426 302 R N 1.515 122.005 120.500 -0.016 0.000 2.105 302 R HA 0.020 4.394 4.340 0.055 0.000 0.239 302 R C 2.213 178.509 176.300 -0.007 0.000 1.135 302 R CA 0.897 56.984 56.100 -0.023 0.000 0.967 302 R CB -0.848 29.424 30.300 -0.046 0.000 0.861 302 R HN 0.412 nan 8.270 nan 0.000 0.442 303 N N -0.009 118.697 118.700 0.010 0.000 2.084 303 N HA -0.096 4.677 4.740 0.055 0.000 0.190 303 N C 1.663 177.176 175.510 0.005 0.000 1.030 303 N CA 1.929 54.987 53.050 0.014 0.000 0.849 303 N CB -0.456 38.048 38.487 0.028 0.000 1.012 303 N HN 0.215 nan 8.380 nan 0.000 0.423 304 T N 1.569 116.125 114.554 0.004 0.000 2.788 304 T HA -0.054 4.330 4.350 0.055 0.000 0.268 304 T C 2.134 176.830 174.700 -0.007 0.000 1.044 304 T CA 1.009 63.108 62.100 -0.002 0.000 1.139 304 T CB -0.125 68.742 68.868 -0.002 0.000 0.867 304 T HN 0.190 nan 8.240 nan 0.000 0.454 305 M N 1.221 120.816 119.600 -0.007 0.000 2.065 305 M HA -0.122 4.391 4.480 0.055 0.000 0.259 305 M C 2.787 179.082 176.300 -0.008 0.000 1.069 305 M CA 1.391 56.686 55.300 -0.008 0.000 1.110 305 M CB -0.597 31.997 32.600 -0.009 0.000 1.328 305 M HN 0.212 nan 8.290 nan 0.000 0.405 306 S N 0.719 116.414 115.700 -0.008 0.000 2.372 306 S HA -0.198 4.305 4.470 0.055 0.000 0.227 306 S C 1.777 176.373 174.600 -0.007 0.000 1.044 306 S CA 1.779 59.975 58.200 -0.007 0.000 1.050 306 S CB -0.341 62.855 63.200 -0.006 0.000 0.901 306 S HN 0.403 nan 8.310 nan 0.000 0.447 307 L N 0.715 121.934 121.223 -0.007 0.000 2.109 307 L HA 0.145 4.518 4.340 0.055 0.000 0.207 307 L C 2.079 178.941 176.870 -0.013 0.000 1.086 307 L CA 1.403 56.238 54.840 -0.009 0.000 0.760 307 L CB -0.562 41.492 42.059 -0.008 0.000 0.910 307 L HN 0.366 nan 8.230 nan 0.000 0.437 308 L N -0.130 121.083 121.223 -0.017 0.000 2.093 308 L HA -0.020 4.353 4.340 0.055 0.000 0.208 308 L C 2.520 179.375 176.870 -0.024 0.000 1.085 308 L CA 1.905 56.729 54.840 -0.027 0.000 0.755 308 L CB -0.953 41.085 42.059 -0.036 0.000 0.904 308 L HN 0.310 nan 8.230 nan 0.000 0.435 309 A N -0.897 121.916 122.820 -0.012 0.000 1.930 309 A HA -0.057 4.296 4.320 0.055 0.000 0.217 309 A C 2.415 179.999 177.584 0.001 0.000 1.175 309 A CA 1.549 53.586 52.037 0.000 0.000 0.627 309 A CB -0.915 18.090 19.000 0.009 0.000 0.815 309 A HN 0.498 nan 8.150 nan 0.000 0.443 310 A N 0.305 123.123 122.820 -0.004 0.000 1.873 310 A HA -0.155 4.198 4.320 0.055 0.000 0.215 310 A C 1.933 179.515 177.584 -0.003 0.000 1.186 310 A CA 1.621 53.657 52.037 -0.002 0.000 0.616 310 A CB -0.562 18.435 19.000 -0.005 0.000 0.823 310 A HN 0.514 nan 8.150 nan 0.000 0.442 311 N N 0.706 119.401 118.700 -0.009 0.000 2.188 311 N HA -0.121 4.653 4.740 0.055 0.000 0.184 311 N C 1.432 176.935 175.510 -0.011 0.000 1.018 311 N CA 1.122 54.165 53.050 -0.011 0.000 0.858 311 N CB -0.531 37.946 38.487 -0.016 0.000 0.989 311 N HN 0.454 nan 8.380 nan 0.000 0.426 312 N N 1.250 119.941 118.700 -0.014 0.000 2.043 312 N HA -0.135 4.638 4.740 0.055 0.000 0.193 312 N C 1.864 177.377 175.510 0.005 0.000 1.037 312 N CA 0.568 53.612 53.050 -0.011 0.000 0.851 312 N CB -0.534 37.944 38.487 -0.015 0.000 1.027 312 N HN 0.173 nan 8.380 nan 0.000 0.422 313 L N 1.472 122.702 121.223 0.012 0.000 2.012 313 L HA -0.106 4.267 4.340 0.055 0.000 0.210 313 L C 2.161 179.042 176.870 0.018 0.000 1.073 313 L CA 1.392 56.246 54.840 0.022 0.000 0.748 313 L CB -0.657 41.417 42.059 0.025 0.000 0.891 313 L HN 0.121 nan 8.230 nan 0.000 0.431 314 L N -0.785 120.444 121.223 0.009 0.000 2.017 314 L HA -0.175 4.198 4.340 0.055 0.000 0.208 314 L C 2.707 179.578 176.870 0.002 0.000 1.073 314 L CA 1.222 56.065 54.840 0.005 0.000 0.745 314 L CB -0.981 41.078 42.059 -0.000 0.000 0.894 314 L HN 0.381 nan 8.230 nan 0.000 0.432 315 A N 0.286 123.105 122.820 -0.000 0.000 1.940 315 A HA -0.171 4.182 4.320 0.055 0.000 0.219 315 A C 2.375 179.961 177.584 0.003 0.000 1.176 315 A CA 1.955 53.991 52.037 -0.002 0.000 0.631 315 A CB -1.251 17.745 19.000 -0.006 0.000 0.814 315 A HN 0.472 nan 8.150 nan 0.000 0.446 316 G N -0.695 108.111 108.800 0.010 0.000 2.394 316 G HA2 -0.058 3.936 3.960 0.055 0.000 0.215 316 G HA3 -0.058 3.936 3.960 0.055 0.000 0.215 316 G C 1.481 176.392 174.900 0.020 0.000 1.165 316 G CA 0.786 45.896 45.100 0.017 0.000 0.784 316 G HN 0.416 nan 8.290 nan 0.000 0.535 317 L N -0.470 120.765 121.223 0.019 0.000 2.362 317 L HA 0.085 4.459 4.340 0.055 0.000 0.219 317 L C 3.004 179.866 176.870 -0.013 0.000 1.134 317 L CA 0.545 55.393 54.840 0.013 0.000 0.807 317 L CB -0.010 42.058 42.059 0.014 0.000 0.927 317 L HN 0.164 nan 8.230 nan 0.000 0.447 318 R N -1.388 119.107 120.500 -0.009 0.000 2.103 318 R HA 0.179 4.552 4.340 0.055 0.000 0.212 318 R C 1.413 177.707 176.300 -0.009 0.000 1.107 318 R CA 0.819 56.910 56.100 -0.015 0.000 1.025 318 R CB 0.236 30.528 30.300 -0.013 0.000 0.929 318 R HN 0.298 nan 8.270 nan 0.000 0.456 319 G N 0.188 108.987 108.800 -0.002 0.000 2.613 319 G HA2 -0.149 3.844 3.960 0.055 0.000 0.199 319 G HA3 -0.149 3.844 3.960 0.055 0.000 0.199 319 G C -0.335 174.566 174.900 0.001 0.000 0.991 319 G CA -0.593 44.508 45.100 0.001 0.000 0.756 319 G HN 0.211 nan 8.290 nan 0.000 0.515 320 E N 1.682 121.882 120.200 -0.001 0.000 2.392 320 E HA 0.417 4.800 4.350 0.055 0.000 0.256 320 E C -1.912 174.686 176.600 -0.002 0.000 1.145 320 E CA -1.345 55.053 56.400 -0.003 0.000 0.929 320 E CB 0.934 30.631 29.700 -0.005 0.000 0.998 320 E HN 0.223 nan 8.360 nan 0.000 0.442 321 P HA 0.052 nan 4.420 nan 0.000 0.274 321 P C -0.873 176.420 177.300 -0.011 0.000 1.256 321 P CA 0.081 63.178 63.100 -0.006 0.000 0.795 321 P CB 0.668 32.364 31.700 -0.007 0.000 1.038 322 M N 0.585 120.175 119.600 -0.016 0.000 2.598 322 M HA 0.311 4.824 4.480 0.055 0.000 0.317 322 M C -1.456 174.819 176.300 -0.041 0.000 1.179 322 M CA -1.848 53.436 55.300 -0.027 0.000 0.936 322 M CB 1.768 34.351 32.600 -0.027 0.000 1.713 322 M HN 0.185 nan 8.290 nan 0.000 0.460 323 P HA 0.004 nan 4.420 nan 0.000 0.217 323 P C -0.647 176.593 177.300 -0.100 0.000 1.150 323 P CA 0.857 63.919 63.100 -0.063 0.000 0.832 323 P CB 0.365 32.030 31.700 -0.058 0.000 0.787 324 S N -0.502 115.113 115.700 -0.141 0.000 2.721 324 S HA 0.315 4.819 4.470 0.055 0.000 0.264 324 S C -0.679 173.760 174.600 -0.268 0.000 1.161 324 S CA -0.694 57.349 58.200 -0.263 0.000 1.113 324 S CB 1.665 64.631 63.200 -0.390 0.000 1.079 324 S HN 0.032 nan 8.310 nan 0.000 0.479 325 E N 0.000 120.105 120.200 -0.158 0.000 2.725 325 E HA 0.000 4.383 4.350 0.055 0.000 0.291 325 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 325 E CB 0.000 29.707 29.700 0.012 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440