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_A 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 LK 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 0.000 176.851 176.870 -0.032 0.000 1.165 6 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 6 L CB 0.000 42.065 42.059 0.009 0.000 0.961 7 M N 3.306 122.850 119.600 -0.093 0.000 2.180 7 M HA 0.391 4.871 4.480 -0.000 0.000 0.358 7 M C 0.143 176.522 176.300 0.131 0.000 1.233 7 M CA -0.283 54.930 55.300 -0.146 0.000 1.114 7 M CB 1.314 33.701 32.600 -0.354 0.000 1.594 7 M HN 0.403 nan 8.290 nan 0.000 0.467 8 K N 2.515 123.137 120.400 0.370 0.000 2.218 8 K HA 0.501 4.821 4.320 -0.000 0.000 0.276 8 K C -1.495 175.227 176.600 0.205 0.000 1.022 8 K CA -0.283 56.141 56.287 0.228 0.000 0.946 8 K CB 0.892 33.498 32.500 0.177 0.000 1.000 8 K HN 0.540 nan 8.250 nan 0.000 0.468 9 V N 5.313 125.325 119.914 0.164 0.000 2.709 9 V HA 0.413 4.533 4.120 -0.000 0.000 0.308 9 V C -1.174 175.048 176.094 0.213 0.000 1.062 9 V CA -0.861 61.533 62.300 0.157 0.000 0.901 9 V CB 1.524 33.405 31.823 0.097 0.000 1.003 9 V HN 0.723 nan 8.190 nan 0.000 0.425 10 F N 4.644 124.624 119.950 0.051 0.000 2.493 10 F HA 0.760 5.287 4.527 0.000 0.000 0.329 10 F C -0.534 175.298 175.800 0.054 0.000 1.126 10 F CA -0.546 57.486 58.000 0.053 0.000 0.937 10 F CB 1.763 40.788 39.000 0.042 0.000 1.146 10 F HN 0.266 nan 8.300 nan 0.000 0.442 11 V N 4.682 124.171 119.914 -0.708 0.000 2.384 11 V HA 0.172 4.292 4.120 -0.000 0.000 0.287 11 V C 0.744 176.442 176.094 -0.661 0.000 1.020 11 V CA -0.177 61.843 62.300 -0.467 0.000 0.850 11 V CB 1.257 32.935 31.823 -0.240 0.000 0.987 11 V HN 0.900 nan 8.190 nan 0.000 0.436 12 T N 1.419 115.793 114.554 -0.299 0.000 3.118 12 T HA 0.146 4.496 4.350 -0.000 0.000 0.260 12 T C 0.612 175.337 174.700 0.041 0.000 1.139 12 T CA 0.397 62.426 62.100 -0.118 0.000 1.085 12 T CB 0.102 68.973 68.868 0.005 0.000 0.934 12 T HN 0.508 nan 8.240 nan 0.000 0.518 13 R N 0.018 120.539 120.500 0.034 0.000 2.690 13 R HA 0.426 4.766 4.340 -0.000 0.000 0.269 13 R C -1.538 174.776 176.300 0.024 0.000 1.037 13 R CA -0.797 55.378 56.100 0.125 0.000 0.877 13 R CB 1.078 31.426 30.300 0.079 0.000 1.255 13 R HN 0.092 nan 8.270 nan 0.000 0.467 14 R N 3.901 124.410 120.500 0.015 0.000 2.399 14 R HA 0.201 4.541 4.340 -0.000 0.000 0.324 14 R C 0.012 176.298 176.300 -0.022 0.000 1.030 14 R CA 0.067 56.152 56.100 -0.025 0.000 0.984 14 R CB -0.394 29.883 30.300 -0.038 0.000 0.961 14 R HN 0.567 nan 8.270 nan 0.000 0.433 15 I N 2.015 122.565 120.570 -0.034 0.000 2.783 15 I HA 0.579 4.748 4.170 -0.000 0.000 0.312 15 I C -2.280 173.812 176.117 -0.042 0.000 0.988 15 I CA -3.267 58.009 61.300 -0.039 0.000 1.182 15 I CB 1.302 39.275 38.000 -0.044 0.000 1.368 15 I HN 0.387 nan 8.210 nan 0.000 0.511 16 P HA 0.001 nan 4.420 nan 0.000 0.266 16 P C 0.408 177.673 177.300 -0.058 0.000 1.193 16 P CA 0.251 63.307 63.100 -0.073 0.000 0.770 16 P CB 0.774 32.394 31.700 -0.133 0.000 0.836 17 A N 3.030 125.826 122.820 -0.039 0.000 1.927 17 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 17 A C 2.142 179.710 177.584 -0.028 0.000 1.185 17 A CA 2.210 54.235 52.037 -0.020 0.000 0.639 17 A CB -1.335 17.671 19.000 0.009 0.000 0.820 17 A HN 0.674 nan 8.150 nan 0.000 0.451 18 E N -0.955 119.219 120.200 -0.043 0.000 2.130 18 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 18 E C 1.998 178.576 176.600 -0.036 0.000 0.998 18 E CA 1.244 57.621 56.400 -0.039 0.000 0.806 18 E CB -0.390 29.277 29.700 -0.056 0.000 0.738 18 E HN 0.568 nan 8.360 nan 0.000 0.459 19 G N 0.096 108.870 108.800 -0.043 0.000 2.396 19 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.214 19 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.214 19 G C 1.569 176.452 174.900 -0.029 0.000 1.166 19 G CA 0.415 45.493 45.100 -0.035 0.000 0.793 19 G HN 0.117 nan 8.290 nan 0.000 0.533 20 R N -0.220 120.262 120.500 -0.030 0.000 2.113 20 R HA -0.115 4.225 4.340 -0.000 0.000 0.244 20 R C 2.626 178.915 176.300 -0.019 0.000 1.142 20 R CA 1.746 57.831 56.100 -0.026 0.000 0.953 20 R CB -0.387 29.898 30.300 -0.025 0.000 0.860 20 R HN 0.303 nan 8.270 nan 0.000 0.438 21 V N 0.286 120.190 119.914 -0.016 0.000 2.453 21 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 21 V C 2.380 178.468 176.094 -0.010 0.000 1.048 21 V CA 1.642 63.936 62.300 -0.011 0.000 1.049 21 V CB -0.567 31.251 31.823 -0.009 0.000 0.672 21 V HN 0.471 nan 8.190 nan 0.000 0.457 22 A N 0.116 122.929 122.820 -0.012 0.000 1.917 22 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 22 A C 2.185 179.765 177.584 -0.007 0.000 1.182 22 A CA 1.955 53.986 52.037 -0.010 0.000 0.633 22 A CB -0.548 18.445 19.000 -0.012 0.000 0.819 22 A HN 0.526 nan 8.150 nan 0.000 0.448 23 L N -1.256 119.963 121.223 -0.007 0.000 2.240 23 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 23 L C 2.952 179.821 176.870 -0.001 0.000 1.106 23 L CA 0.708 55.546 54.840 -0.003 0.000 0.793 23 L CB -0.421 41.634 42.059 -0.005 0.000 0.927 23 L HN 0.425 nan 8.230 nan 0.000 0.446 24 A N 0.231 123.049 122.820 -0.004 0.000 1.968 24 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 24 A C 2.276 179.859 177.584 -0.001 0.000 1.169 24 A CA 0.968 53.004 52.037 -0.002 0.000 0.638 24 A CB -0.293 18.705 19.000 -0.005 0.000 0.812 24 A HN 0.311 nan 8.150 nan 0.000 0.446 25 R N -0.186 120.312 120.500 -0.002 0.000 2.313 25 R HA 0.202 4.542 4.340 -0.000 0.000 0.199 25 R C 0.479 176.779 176.300 -0.001 0.000 0.958 25 R CA 0.411 56.509 56.100 -0.002 0.000 1.047 25 R CB -0.212 30.086 30.300 -0.003 0.000 0.955 25 R HN 0.401 nan 8.270 nan 0.000 0.481 26 A N 1.091 123.910 122.820 -0.001 0.000 2.376 26 A HA 0.406 4.726 4.320 -0.000 0.000 0.298 26 A C 1.162 178.746 177.584 -0.001 0.000 1.271 26 A CA -0.042 51.994 52.037 -0.001 0.000 0.926 26 A CB 0.474 19.474 19.000 0.000 0.000 1.141 26 A HN 0.327 nan 8.150 nan 0.000 0.539 27 A N 1.958 124.776 122.820 -0.003 0.000 2.216 27 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 27 A C 1.465 179.045 177.584 -0.006 0.000 1.160 27 A CA 1.499 53.535 52.037 -0.003 0.000 0.725 27 A CB -0.162 18.835 19.000 -0.004 0.000 0.784 27 A HN 0.731 nan 8.150 nan 0.000 0.472 28 D N -0.954 119.441 120.400 -0.009 0.000 2.249 28 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 28 D C 0.061 176.350 176.300 -0.018 0.000 0.962 28 D CA 0.674 54.663 54.000 -0.019 0.000 0.860 28 D CB 0.144 40.930 40.800 -0.023 0.000 0.955 28 D HN 0.429 nan 8.370 nan 0.000 0.505 29 C N 0.787 120.086 119.300 -0.002 0.000 2.634 29 C HA 0.498 4.958 4.460 -0.000 0.000 0.313 29 C C -0.177 174.830 174.990 0.027 0.000 1.198 29 C CA -1.195 57.832 59.018 0.014 0.000 1.605 29 C CB 1.898 29.651 27.740 0.022 0.000 2.196 29 C HN 0.067 nan 8.230 nan 0.000 0.486 30 E N 1.133 121.361 120.200 0.046 0.000 2.081 30 E HA 0.398 4.748 4.350 -0.000 0.000 0.281 30 E C -0.950 175.691 176.600 0.068 0.000 0.986 30 E CA -0.255 56.177 56.400 0.054 0.000 0.796 30 E CB 1.145 30.882 29.700 0.062 0.000 1.085 30 E HN 0.443 nan 8.360 nan 0.000 0.398 31 V N 3.713 123.658 119.914 0.052 0.000 2.406 31 V HA 0.131 4.251 4.120 -0.000 0.000 0.272 31 V C 0.311 176.441 176.094 0.060 0.000 1.043 31 V CA -0.265 62.065 62.300 0.050 0.000 0.915 31 V CB 1.003 32.838 31.823 0.020 0.000 0.988 31 V HN 0.669 nan 8.190 nan 0.000 0.466 32 E N 3.816 124.075 120.200 0.098 0.000 2.202 32 E HA 0.539 4.888 4.350 -0.000 0.000 0.272 32 E C -0.968 175.628 176.600 -0.006 0.000 0.951 32 E CA -0.597 55.885 56.400 0.136 0.000 0.813 32 E CB 1.974 31.850 29.700 0.295 0.000 1.151 32 E HN 0.736 nan 8.360 nan 0.000 0.398 33 Q N 3.857 123.644 119.800 -0.021 0.000 2.315 33 Q HA 0.132 4.472 4.340 -0.000 0.000 0.273 33 Q C -1.577 174.409 176.000 -0.022 0.000 1.053 33 Q CA -0.739 54.968 55.803 -0.160 0.000 0.817 33 Q CB 1.303 29.987 28.738 -0.090 0.000 1.326 33 Q HN 0.705 nan 8.270 nan 0.000 0.423 34 W N 6.058 127.184 121.300 -0.291 0.000 2.290 34 W HA 0.149 4.809 4.660 0.000 0.000 0.408 34 W C -0.760 175.719 176.519 -0.067 0.000 0.966 34 W CA -0.129 57.169 57.345 -0.079 0.000 1.579 34 W CB 0.425 29.868 29.460 -0.027 0.000 1.662 34 W HN 0.731 nan 8.180 nan 0.000 0.341 35 D N 4.228 124.453 120.400 -0.292 0.000 2.489 35 D HA 0.086 4.726 4.640 -0.000 0.000 0.237 35 D C -0.638 175.437 176.300 -0.375 0.000 1.212 35 D CA 0.873 54.718 54.000 -0.259 0.000 1.058 35 D CB 0.280 40.972 40.800 -0.181 0.000 1.098 35 D HN 0.155 nan 8.370 nan 0.000 0.509 36 S N 1.523 117.036 115.700 -0.311 0.000 2.567 36 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 36 S C 0.042 174.621 174.600 -0.034 0.000 1.152 36 S CA -0.703 57.360 58.200 -0.228 0.000 0.835 36 S CB 1.046 64.009 63.200 -0.394 0.000 1.115 36 S HN 0.268 nan 8.310 nan 0.000 0.459 37 D N 1.140 121.536 120.400 -0.007 0.000 2.348 37 D HA 0.081 4.721 4.640 -0.000 0.000 0.211 37 D C 0.089 176.437 176.300 0.080 0.000 0.998 37 D CA 0.438 54.459 54.000 0.034 0.000 0.873 37 D CB -0.020 40.787 40.800 0.012 0.000 0.925 37 D HN 0.387 nan 8.370 nan 0.000 0.524 38 E N 2.269 122.537 120.200 0.114 0.000 2.354 38 E HA 0.231 4.581 4.350 -0.000 0.000 0.269 38 E C -2.066 174.722 176.600 0.312 0.000 1.036 38 E CA -2.184 54.322 56.400 0.177 0.000 0.876 38 E CB 0.691 30.497 29.700 0.178 0.000 1.009 38 E HN 0.248 nan 8.360 nan 0.000 0.416 39 P HA 0.130 nan 4.420 nan 0.000 0.274 39 P C 0.158 177.489 177.300 0.052 0.000 1.231 39 P CA -0.249 62.923 63.100 0.120 0.000 0.790 39 P CB 0.800 32.520 31.700 0.033 0.000 0.951 40 I N 3.977 124.352 120.570 -0.325 0.000 2.471 40 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 40 I C -1.787 174.062 176.117 -0.446 0.000 1.079 40 I CA -2.486 58.259 61.300 -0.926 0.000 1.398 40 I CB 0.750 37.949 38.000 -1.334 0.000 1.403 40 I HN 0.236 nan 8.210 nan 0.000 0.530 41 P HA 0.030 nan 4.420 nan 0.000 0.269 41 P C 0.238 177.427 177.300 -0.184 0.000 1.209 41 P CA -0.151 62.845 63.100 -0.173 0.000 0.776 41 P CB 0.905 32.549 31.700 -0.092 0.000 0.876 42 A N 3.602 126.363 122.820 -0.099 0.000 1.917 42 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 42 A C 2.198 179.728 177.584 -0.090 0.000 1.182 42 A CA 2.278 54.268 52.037 -0.078 0.000 0.633 42 A CB -1.093 17.886 19.000 -0.034 0.000 0.819 42 A HN 0.688 nan 8.150 nan 0.000 0.448 43 K N -0.591 119.762 120.400 -0.078 0.000 2.032 43 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 43 K C 1.736 178.280 176.600 -0.094 0.000 1.048 43 K CA 1.762 58.008 56.287 -0.067 0.000 0.927 43 K CB -0.177 32.300 32.500 -0.039 0.000 0.712 43 K HN 0.389 nan 8.250 nan 0.000 0.441 44 E N 0.858 120.979 120.200 -0.132 0.000 2.150 44 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 44 E C 1.998 178.471 176.600 -0.212 0.000 0.985 44 E CA 0.606 56.913 56.400 -0.155 0.000 0.814 44 E CB -0.306 29.244 29.700 -0.250 0.000 0.752 44 E HN 0.285 nan 8.360 nan 0.000 0.466 45 L N 1.884 122.966 121.223 -0.234 0.000 2.046 45 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 45 L C 1.917 178.638 176.870 -0.248 0.000 1.077 45 L CA 1.825 56.534 54.840 -0.217 0.000 0.747 45 L CB -0.464 41.517 42.059 -0.131 0.000 0.896 45 L HN 0.032 nan 8.230 nan 0.000 0.432 46 E N -0.724 119.374 120.200 -0.171 0.000 2.077 46 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 46 E C 2.339 178.834 176.600 -0.174 0.000 0.989 46 E CA 1.301 57.613 56.400 -0.146 0.000 0.800 46 E CB -0.145 29.498 29.700 -0.095 0.000 0.746 46 E HN 0.447 nan 8.360 nan 0.000 0.452 47 R N 0.177 120.576 120.500 -0.168 0.000 2.092 47 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 47 R C 2.359 178.511 176.300 -0.246 0.000 1.119 47 R CA 1.407 57.417 56.100 -0.148 0.000 0.970 47 R CB -0.291 29.959 30.300 -0.082 0.000 0.864 47 R HN 0.175 nan 8.270 nan 0.000 0.440 48 G N -0.152 108.377 108.800 -0.451 0.000 2.402 48 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 48 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 48 G C 1.240 175.554 174.900 -0.977 0.000 1.162 48 G CA 0.880 45.410 45.100 -0.949 0.000 0.777 48 G HN 0.339 nan 8.290 nan 0.000 0.539 49 V N -1.456 118.045 119.914 -0.689 0.000 3.573 49 V HA 0.577 4.697 4.120 -0.000 0.000 0.270 49 V C 1.483 177.461 176.094 -0.193 0.000 1.221 49 V CA -0.152 61.937 62.300 -0.353 0.000 1.163 49 V CB -1.033 30.675 31.823 -0.192 0.000 0.847 49 V HN 0.413 nan 8.190 nan 0.000 0.468 50 A N 1.463 124.169 122.820 -0.191 0.000 2.540 50 A HA 0.420 4.740 4.320 -0.000 0.000 0.264 50 A C 1.667 179.191 177.584 -0.099 0.000 1.080 50 A CA 0.815 52.780 52.037 -0.121 0.000 0.776 50 A CB -1.301 17.637 19.000 -0.102 0.000 1.011 50 A HN 2.070 nan 8.150 nan 0.000 0.514 51 G N 1.263 110.001 108.800 -0.104 0.000 2.225 51 G HA2 0.135 4.095 3.960 -0.000 0.000 0.267 51 G HA3 0.135 4.095 3.960 -0.000 0.000 0.267 51 G C 0.439 175.234 174.900 -0.176 0.000 1.024 51 G CA 0.530 45.551 45.100 -0.131 0.000 0.784 51 G HN 2.186 nan 8.290 nan 0.000 0.507 52 A N -0.983 121.759 122.820 -0.131 0.000 2.331 52 A HA 0.739 5.059 4.320 -0.000 0.000 0.283 52 A C 0.833 178.343 177.584 -0.123 0.000 1.142 52 A CA 0.418 52.413 52.037 -0.070 0.000 0.812 52 A CB 0.484 19.503 19.000 0.031 0.000 1.074 52 A HN 0.511 nan 8.150 nan 0.000 0.497 53 H N 1.628 120.722 119.070 0.039 0.000 2.436 53 H HA 0.243 4.799 4.556 -0.000 0.000 0.294 53 H C 1.259 176.610 175.328 0.039 0.000 1.048 53 H CA 1.549 57.617 56.048 0.032 0.000 1.353 53 H CB 0.412 30.192 29.762 0.029 0.000 1.414 53 H HN 0.731 nan 8.280 nan 0.000 0.536 54 G N -0.285 108.614 108.800 0.165 0.000 2.620 54 G HA2 0.481 4.441 3.960 -0.000 0.000 0.301 54 G HA3 0.481 4.441 3.960 -0.000 0.000 0.301 54 G C -1.880 173.095 174.900 0.124 0.000 1.347 54 G CA -0.673 44.499 45.100 0.120 0.000 0.971 54 G HN 0.118 nan 8.290 nan 0.000 0.488 55 L N 1.702 122.990 121.223 0.109 0.000 2.372 55 L HA 0.687 5.027 4.340 -0.000 0.000 0.274 55 L C -1.098 175.830 176.870 0.097 0.000 0.988 55 L CA -0.813 54.106 54.840 0.133 0.000 0.833 55 L CB 1.628 43.764 42.059 0.128 0.000 1.236 55 L HN 0.468 nan 8.230 nan 0.000 0.410 56 L N 6.349 127.617 121.223 0.075 0.000 2.265 56 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 56 L C -0.415 176.474 176.870 0.031 0.000 1.033 56 L CA -0.310 54.554 54.840 0.039 0.000 0.814 56 L CB 0.558 42.620 42.059 0.005 0.000 1.203 56 L HN 0.999 nan 8.230 nan 0.000 0.423 57 C N 2.990 122.321 119.300 0.052 0.000 3.108 57 C HA 0.807 5.267 4.460 -0.000 0.000 0.321 57 C C -0.608 174.390 174.990 0.014 0.000 1.357 57 C CA -1.106 57.941 59.018 0.048 0.000 1.562 57 C CB 1.297 29.098 27.740 0.102 0.000 2.003 57 C HN 0.640 nan 8.230 nan 0.000 0.460 58 L N 0.661 121.850 121.223 -0.057 0.000 2.279 58 L HA 0.569 4.909 4.340 -0.000 0.000 0.262 58 L C 1.126 177.735 176.870 -0.435 0.000 1.019 58 L CA -0.557 54.184 54.840 -0.164 0.000 0.823 58 L CB 1.593 43.574 42.059 -0.130 0.000 1.358 58 L HN 0.904 nan 8.230 nan 0.000 0.432 59 L N -0.940 119.935 121.223 -0.579 0.000 2.450 59 L HA -0.006 4.334 4.340 -0.000 0.000 0.224 59 L C 1.762 178.267 176.870 -0.608 0.000 1.149 59 L CA 1.609 55.877 54.840 -0.953 0.000 0.816 59 L CB -1.499 40.285 42.059 -0.458 0.000 0.932 59 L HN 0.660 nan 8.230 nan 0.000 0.449 60 S N -1.701 113.777 115.700 -0.370 0.000 2.489 60 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 60 S C 0.406 174.861 174.600 -0.243 0.000 0.995 60 S CA 0.021 58.079 58.200 -0.236 0.000 0.934 60 S CB -0.670 62.454 63.200 -0.125 0.000 0.771 60 S HN 0.536 nan 8.310 nan 0.000 0.522 61 D N 2.369 122.629 120.400 -0.233 0.000 2.359 61 D HA 0.182 4.822 4.640 -0.000 0.000 0.230 61 D C -0.694 175.580 176.300 -0.043 0.000 1.118 61 D CA -0.262 53.682 54.000 -0.093 0.000 0.844 61 D CB 0.336 41.123 40.800 -0.021 0.000 1.059 61 D HN 0.341 nan 8.370 nan 0.000 0.493 62 H N 1.476 120.590 119.070 0.074 0.000 3.089 62 H HA 0.134 4.689 4.556 -0.000 0.000 0.262 62 H C -0.034 175.327 175.328 0.055 0.000 1.160 62 H CA -0.119 55.980 56.048 0.085 0.000 1.482 62 H CB 0.684 30.474 29.762 0.046 0.000 1.511 62 H HN 0.094 nan 8.280 nan 0.000 0.483 63 V N 6.441 126.435 119.914 0.133 0.000 2.267 63 V HA 0.008 4.128 4.120 -0.000 0.000 0.254 63 V C 0.616 176.734 176.094 0.041 0.000 1.144 63 V CA -0.426 61.915 62.300 0.068 0.000 0.992 63 V CB 0.051 31.901 31.823 0.044 0.000 1.199 63 V HN 0.737 nan 8.190 nan 0.000 0.493 64 D N 3.197 123.623 120.400 0.043 0.000 2.588 64 D HA 0.198 4.838 4.640 -0.000 0.000 0.268 64 D C 1.126 177.428 176.300 0.003 0.000 1.176 64 D CA -0.907 53.105 54.000 0.021 0.000 1.080 64 D CB 1.476 42.291 40.800 0.024 0.000 1.186 64 D HN 0.104 nan 8.370 nan 0.000 0.619 65 K N -0.231 120.166 120.400 -0.005 0.000 2.063 65 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 65 K C 2.093 178.684 176.600 -0.015 0.000 1.048 65 K CA 1.120 57.401 56.287 -0.011 0.000 0.928 65 K CB 0.047 32.539 32.500 -0.013 0.000 0.713 65 K HN 0.289 nan 8.250 nan 0.000 0.442 66 R N 0.380 120.871 120.500 -0.014 0.000 2.105 66 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 66 R C 2.399 178.684 176.300 -0.025 0.000 1.135 66 R CA 1.373 57.461 56.100 -0.020 0.000 0.967 66 R CB -0.264 30.025 30.300 -0.019 0.000 0.861 66 R HN 0.354 nan 8.270 nan 0.000 0.442 67 I N 0.938 121.496 120.570 -0.020 0.000 2.406 67 I HA -0.175 3.995 4.170 -0.000 0.000 0.249 67 I C 1.819 177.918 176.117 -0.031 0.000 1.122 67 I CA 1.020 62.303 61.300 -0.028 0.000 1.431 67 I CB 0.040 38.032 38.000 -0.014 0.000 1.087 67 I HN 0.193 nan 8.210 nan 0.000 0.424 68 L N 0.397 121.608 121.223 -0.021 0.000 2.083 68 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 68 L C 2.134 178.986 176.870 -0.030 0.000 1.083 68 L CA 1.315 56.142 54.840 -0.022 0.000 0.752 68 L CB -0.817 41.232 42.059 -0.017 0.000 0.899 68 L HN 0.217 nan 8.230 nan 0.000 0.433 69 D N 0.241 120.624 120.400 -0.030 0.000 2.117 69 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 69 D C 2.264 178.539 176.300 -0.042 0.000 0.982 69 D CA 1.479 55.460 54.000 -0.032 0.000 0.828 69 D CB 0.016 40.799 40.800 -0.028 0.000 0.967 69 D HN 0.303 nan 8.370 nan 0.000 0.464 70 A N 1.031 123.822 122.820 -0.049 0.000 1.933 70 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 70 A C 2.299 179.838 177.584 -0.075 0.000 1.175 70 A CA 2.183 54.181 52.037 -0.064 0.000 0.628 70 A CB -0.589 18.364 19.000 -0.078 0.000 0.814 70 A HN 0.241 nan 8.150 nan 0.000 0.444 71 A N -1.393 121.384 122.820 -0.071 0.000 1.873 71 A HA 0.392 4.712 4.320 -0.000 0.000 0.215 71 A C 1.963 179.502 177.584 -0.074 0.000 1.186 71 A CA 1.898 53.889 52.037 -0.076 0.000 0.616 71 A CB -1.229 17.736 19.000 -0.058 0.000 0.823 71 A HN 2.175 nan 8.150 nan 0.000 0.442 72 G N -2.425 106.340 108.800 -0.058 0.000 2.584 72 G HA2 0.148 4.108 3.960 -0.000 0.000 0.229 72 G HA3 0.148 4.108 3.960 -0.000 0.000 0.229 72 G C 1.050 175.917 174.900 -0.054 0.000 1.320 72 G CA 0.886 45.954 45.100 -0.053 0.000 0.891 72 G HN 1.455 nan 8.290 nan 0.000 0.573 73 A N -0.726 122.063 122.820 -0.052 0.000 1.902 73 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 73 A C 2.261 179.814 177.584 -0.052 0.000 1.181 73 A CA 2.464 54.477 52.037 -0.040 0.000 0.623 73 A CB -0.687 18.297 19.000 -0.027 0.000 0.818 73 A HN 0.888 nan 8.150 nan 0.000 0.443 74 N N -0.253 118.379 118.700 -0.113 0.000 2.096 74 N HA -0.163 4.577 4.740 -0.000 0.000 0.195 74 N C 0.666 176.115 175.510 -0.103 0.000 1.017 74 N CA 0.883 53.806 53.050 -0.211 0.000 0.870 74 N CB -0.892 37.244 38.487 -0.584 0.000 1.024 74 N HN 0.476 nan 8.380 nan 0.000 0.434 75 L N 1.968 123.144 121.223 -0.079 0.000 2.534 75 L HA -0.045 4.295 4.340 -0.000 0.000 0.271 75 L C 1.177 178.061 176.870 0.023 0.000 1.178 75 L CA 0.567 55.398 54.840 -0.014 0.000 0.907 75 L CB 0.391 42.439 42.059 -0.018 0.000 1.164 75 L HN 0.256 nan 8.230 nan 0.000 0.482 76 K N 3.445 123.880 120.400 0.057 0.000 2.511 76 K HA 0.298 4.618 4.320 -0.000 0.000 0.209 76 K C -0.204 176.423 176.600 0.044 0.000 1.301 76 K CA -0.261 56.057 56.287 0.051 0.000 0.967 76 K CB 0.593 33.132 32.500 0.064 0.000 1.109 76 K HN 0.346 nan 8.250 nan 0.000 0.561 77 V N 2.263 122.210 119.914 0.054 0.000 2.656 77 V HA 0.524 4.644 4.120 -0.000 0.000 0.307 77 V C -1.746 174.378 176.094 0.050 0.000 1.051 77 V CA -0.951 61.378 62.300 0.048 0.000 0.893 77 V CB 1.738 33.591 31.823 0.050 0.000 0.999 77 V HN 0.241 nan 8.190 nan 0.000 0.426 78 I N 5.497 126.092 120.570 0.041 0.000 2.411 78 I HA 0.408 4.578 4.170 -0.000 0.000 0.284 78 I C -0.117 176.033 176.117 0.054 0.000 1.012 78 I CA -0.169 61.160 61.300 0.048 0.000 1.119 78 I CB 1.908 39.925 38.000 0.030 0.000 1.261 78 I HN 0.583 nan 8.210 nan 0.000 0.448 79 S N 4.369 120.108 115.700 0.066 0.000 2.438 79 S HA 0.377 4.847 4.470 -0.000 0.000 0.316 79 S C -0.309 174.343 174.600 0.086 0.000 1.084 79 S CA -0.291 57.952 58.200 0.073 0.000 1.107 79 S CB 0.939 64.173 63.200 0.057 0.000 0.981 79 S HN 0.598 nan 8.310 nan 0.000 0.466 80 T N 5.161 119.786 114.554 0.118 0.000 2.767 80 T HA 0.329 4.679 4.350 -0.000 0.000 0.284 80 T C 0.398 175.159 174.700 0.101 0.000 0.973 80 T CA -0.509 61.679 62.100 0.147 0.000 0.996 80 T CB 0.410 69.444 68.868 0.276 0.000 0.927 80 T HN 0.772 nan 8.240 nan 0.000 0.456 81 M N 5.595 125.221 119.600 0.043 0.000 3.759 81 M HA 0.223 4.703 4.480 -0.000 0.000 0.190 81 M C -0.464 175.829 176.300 -0.012 0.000 1.478 81 M CA 0.021 55.321 55.300 0.001 0.000 1.691 81 M CB -1.244 31.339 32.600 -0.029 0.000 1.113 81 M HN 0.725 nan 8.290 nan 0.000 0.542 82 S N -1.366 114.356 115.700 0.036 0.000 2.611 82 S HA 0.291 4.761 4.470 -0.000 0.000 0.268 82 S C -0.297 174.365 174.600 0.103 0.000 1.156 82 S CA -0.941 57.282 58.200 0.038 0.000 0.817 82 S CB 1.652 64.869 63.200 0.029 0.000 1.122 82 S HN 0.088 nan 8.310 nan 0.000 0.466 83 V N 0.731 120.702 119.914 0.095 0.000 2.992 83 V HA 0.359 4.479 4.120 -0.000 0.000 0.250 83 V C 1.243 177.493 176.094 0.260 0.000 1.090 83 V CA 1.383 63.784 62.300 0.169 0.000 1.101 83 V CB -0.400 31.459 31.823 0.061 0.000 0.743 83 V HN 1.161 nan 8.190 nan 0.000 0.468 84 G N -0.328 108.582 108.800 0.183 0.000 2.491 84 G HA2 0.352 4.311 3.960 -0.000 0.000 0.242 84 G HA3 0.352 4.311 3.960 -0.000 0.000 0.242 84 G C 0.003 175.035 174.900 0.220 0.000 1.266 84 G CA 0.032 45.240 45.100 0.180 0.000 0.844 84 G HN 0.278 nan 8.290 nan 0.000 0.571 85 I N 0.022 120.674 120.570 0.136 0.000 4.557 85 I HA 0.158 4.328 4.170 -0.000 0.000 0.333 85 I C 1.417 177.486 176.117 -0.080 0.000 1.332 85 I CA -0.011 61.288 61.300 -0.002 0.000 1.240 85 I CB 0.510 38.462 38.000 -0.080 0.000 1.312 85 I HN 0.530 nan 8.210 nan 0.000 0.457 86 D N 0.093 120.527 120.400 0.057 0.000 2.309 86 D HA -0.263 4.377 4.640 -0.000 0.000 0.212 86 D C 1.827 178.174 176.300 0.079 0.000 0.968 86 D CA 1.463 55.497 54.000 0.057 0.000 0.882 86 D CB -0.815 40.042 40.800 0.094 0.000 0.918 86 D HN 0.572 nan 8.370 nan 0.000 0.503 87 H N -0.049 119.024 119.070 0.005 0.000 2.555 87 H HA 0.162 4.718 4.556 0.000 0.000 0.269 87 H C 0.375 175.712 175.328 0.015 0.000 0.988 87 H CA -0.081 55.943 56.048 -0.040 0.000 1.178 87 H CB -0.288 29.340 29.762 -0.223 0.000 1.373 87 H HN 0.157 nan 8.280 nan 0.000 0.588 88 L N 1.304 122.286 121.223 -0.401 0.000 2.322 88 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 88 L C 0.441 177.245 176.870 -0.111 0.000 1.036 88 L CA -0.906 53.768 54.840 -0.278 0.000 0.807 88 L CB 1.679 43.522 42.059 -0.360 0.000 1.226 88 L HN 0.091 nan 8.230 nan 0.000 0.433 89 A N 3.069 125.853 122.820 -0.060 0.000 3.091 89 A HA 0.188 4.508 4.320 -0.000 0.000 0.264 89 A C 1.182 178.738 177.584 -0.046 0.000 1.673 89 A CA -0.385 51.632 52.037 -0.034 0.000 1.362 89 A CB -0.374 18.618 19.000 -0.014 0.000 1.137 89 A HN 0.698 nan 8.150 nan 0.000 0.617 90 L N 1.167 122.354 121.223 -0.061 0.000 2.034 90 L HA -0.260 4.080 4.340 -0.000 0.000 0.217 90 L C 2.557 179.400 176.870 -0.045 0.000 1.077 90 L CA 2.620 57.422 54.840 -0.064 0.000 0.769 90 L CB -0.663 41.353 42.059 -0.072 0.000 0.890 90 L HN 0.822 nan 8.230 nan 0.000 0.435 91 D N -1.198 119.181 120.400 -0.035 0.000 2.123 91 D HA -0.260 4.380 4.640 -0.000 0.000 0.196 91 D C 1.955 178.241 176.300 -0.023 0.000 0.992 91 D CA 1.521 55.506 54.000 -0.026 0.000 0.833 91 D CB -0.276 40.512 40.800 -0.021 0.000 0.954 91 D HN 0.410 nan 8.370 nan 0.000 0.455 92 E N 0.391 120.577 120.200 -0.023 0.000 2.112 92 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 92 E C 2.327 178.915 176.600 -0.020 0.000 0.979 92 E CA 0.411 56.800 56.400 -0.019 0.000 0.814 92 E CB -0.341 29.349 29.700 -0.017 0.000 0.762 92 E HN 0.388 nan 8.360 nan 0.000 0.460 93 I N 0.844 121.399 120.570 -0.026 0.000 2.163 93 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 93 I C 2.572 178.676 176.117 -0.023 0.000 1.085 93 I CA 1.438 62.723 61.300 -0.026 0.000 1.347 93 I CB -0.318 37.661 38.000 -0.037 0.000 1.044 93 I HN 0.104 nan 8.210 nan 0.000 0.408 94 K N 1.482 121.866 120.400 -0.026 0.000 2.057 94 K HA -0.248 4.071 4.320 -0.000 0.000 0.207 94 K C 2.239 178.829 176.600 -0.016 0.000 1.049 94 K CA 1.546 57.820 56.287 -0.023 0.000 0.931 94 K CB -0.089 32.395 32.500 -0.026 0.000 0.714 94 K HN 0.176 nan 8.250 nan 0.000 0.440 95 K N 0.731 121.122 120.400 -0.016 0.000 2.209 95 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 95 K C 1.479 178.072 176.600 -0.010 0.000 1.048 95 K CA 1.309 57.589 56.287 -0.013 0.000 0.940 95 K CB 0.090 32.582 32.500 -0.013 0.000 0.729 95 K HN 0.107 nan 8.250 nan 0.000 0.451 96 R N -0.804 119.689 120.500 -0.011 0.000 2.334 96 R HA 0.115 4.454 4.340 -0.000 0.000 0.216 96 R C 0.633 176.930 176.300 -0.005 0.000 0.905 96 R CA 0.473 56.568 56.100 -0.008 0.000 1.064 96 R CB 0.604 30.898 30.300 -0.010 0.000 1.046 96 R HN 0.391 nan 8.270 nan 0.000 0.508 97 G N 1.848 110.644 108.800 -0.006 0.000 2.198 97 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 97 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 97 G C -0.026 174.875 174.900 0.001 0.000 1.042 97 G CA -0.140 44.958 45.100 -0.002 0.000 0.791 97 G HN 0.247 nan 8.290 nan 0.000 0.502 98 I N 0.319 120.888 120.570 -0.002 0.000 2.331 98 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 98 I C 1.109 177.225 176.117 -0.001 0.000 0.998 98 I CA -0.771 60.530 61.300 0.002 0.000 1.267 98 I CB 0.944 38.944 38.000 0.000 0.000 1.386 98 I HN 0.065 nan 8.210 nan 0.000 0.476 99 R N 4.752 125.257 120.500 0.008 0.000 2.390 99 R HA 0.488 4.828 4.340 -0.000 0.000 0.291 99 R C -0.999 175.306 176.300 0.009 0.000 1.070 99 R CA -0.504 55.601 56.100 0.008 0.000 1.014 99 R CB 1.177 31.488 30.300 0.017 0.000 1.007 99 R HN 0.344 nan 8.270 nan 0.000 0.466 100 V N 2.320 122.233 119.914 -0.001 0.000 2.417 100 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 100 V C 0.527 176.646 176.094 0.041 0.000 1.024 100 V CA -0.725 61.574 62.300 -0.001 0.000 0.861 100 V CB 1.774 33.564 31.823 -0.055 0.000 0.985 100 V HN 0.950 nan 8.190 nan 0.000 0.436 101 G N 3.771 112.620 108.800 0.082 0.000 2.389 101 G HA2 0.686 4.646 3.960 -0.000 0.000 0.328 101 G HA3 0.686 4.646 3.960 -0.000 0.000 0.328 101 G C -1.269 173.779 174.900 0.248 0.000 1.133 101 G CA -0.291 44.903 45.100 0.156 0.000 0.891 101 G HN 0.809 nan 8.290 nan 0.000 0.485 102 Y N -1.385 118.922 120.300 0.013 0.000 2.689 102 Y HA 0.758 5.308 4.550 0.000 0.000 0.333 102 Y C -0.304 175.603 175.900 0.012 0.000 1.190 102 Y CA -1.827 56.285 58.100 0.019 0.000 1.063 102 Y CB 1.128 39.601 38.460 0.022 0.000 1.294 102 Y HN 0.638 nan 8.280 nan 0.000 0.466 103 T N 1.073 115.498 114.554 -0.215 0.000 3.331 103 T HA 0.552 4.902 4.350 -0.000 0.000 0.381 103 T C -2.992 171.500 174.700 -0.346 0.000 1.656 103 T CA -1.676 60.261 62.100 -0.271 0.000 1.453 103 T CB 0.550 69.352 68.868 -0.111 0.000 1.066 103 T HN 0.563 nan 8.240 nan 0.000 0.655 104 P HA 0.429 nan 4.420 nan 0.000 0.284 104 P C 0.129 177.309 177.300 -0.199 0.000 1.292 104 P CA 0.103 62.992 63.100 -0.352 0.000 0.800 104 P CB 0.937 32.372 31.700 -0.441 0.000 1.188 105 D N -2.179 118.151 120.400 -0.115 0.000 3.958 105 D HA -0.195 4.445 4.640 -0.000 0.000 0.210 105 D C 1.669 177.932 176.300 -0.062 0.000 1.329 105 D CA 1.785 55.741 54.000 -0.073 0.000 2.355 105 D CB -1.805 38.952 40.800 -0.072 0.000 1.233 105 D HN 0.137 nan 8.370 nan 0.000 0.407 106 V N 0.992 120.860 119.914 -0.076 0.000 2.794 106 V HA -0.207 3.913 4.120 -0.000 0.000 0.260 106 V C 1.903 177.968 176.094 -0.049 0.000 1.103 106 V CA 2.273 64.536 62.300 -0.061 0.000 1.125 106 V CB -0.417 31.364 31.823 -0.071 0.000 0.702 106 V HN 0.344 nan 8.190 nan 0.000 0.494 107 L N -4.754 116.440 121.223 -0.049 0.000 3.069 107 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 107 L C 1.511 178.368 176.870 -0.022 0.000 1.201 107 L CA 0.439 55.259 54.840 -0.034 0.000 1.015 107 L CB -0.857 41.180 42.059 -0.036 0.000 1.371 107 L HN -0.110 nan 8.230 nan 0.000 0.574 108 T N 0.788 115.329 114.554 -0.022 0.000 2.595 108 T HA -0.174 4.176 4.350 -0.000 0.000 0.264 108 T C 1.161 175.856 174.700 -0.008 0.000 1.058 108 T CA 2.521 64.613 62.100 -0.013 0.000 1.166 108 T CB -0.292 68.569 68.868 -0.012 0.000 0.863 108 T HN 0.515 nan 8.240 nan 0.000 0.415 109 D N 1.081 121.477 120.400 -0.006 0.000 2.104 109 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 109 D C 2.299 178.598 176.300 -0.002 0.000 0.994 109 D CA 1.468 55.468 54.000 -0.001 0.000 0.830 109 D CB -0.902 39.899 40.800 0.001 0.000 0.959 109 D HN 0.318 nan 8.370 nan 0.000 0.452 110 T N 0.006 114.558 114.554 -0.004 0.000 2.720 110 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 110 T C 2.047 176.746 174.700 -0.002 0.000 1.037 110 T CA 1.859 63.957 62.100 -0.002 0.000 1.144 110 T CB -0.696 68.169 68.868 -0.005 0.000 0.864 110 T HN 0.195 nan 8.240 nan 0.000 0.444 111 T N 1.950 116.502 114.554 -0.002 0.000 2.737 111 T HA 0.041 4.391 4.350 -0.000 0.000 0.265 111 T C 2.470 177.164 174.700 -0.009 0.000 1.038 111 T CA 1.057 63.158 62.100 0.001 0.000 1.144 111 T CB -0.654 68.218 68.868 0.008 0.000 0.866 111 T HN 0.437 nan 8.240 nan 0.000 0.434 112 A N 1.658 124.471 122.820 -0.012 0.000 1.873 112 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 112 A C 2.205 179.774 177.584 -0.024 0.000 1.193 112 A CA 2.253 54.277 52.037 -0.022 0.000 0.629 112 A CB -0.866 18.124 19.000 -0.017 0.000 0.826 112 A HN 0.628 nan 8.150 nan 0.000 0.447 113 E N -0.775 119.419 120.200 -0.011 0.000 2.130 113 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 113 E C 1.926 178.516 176.600 -0.017 0.000 0.998 113 E CA 1.442 57.839 56.400 -0.006 0.000 0.806 113 E CB -0.191 29.511 29.700 0.004 0.000 0.738 113 E HN 0.589 nan 8.360 nan 0.000 0.459 114 L N -0.007 121.206 121.223 -0.017 0.000 2.095 114 L HA 0.009 4.349 4.340 -0.000 0.000 0.204 114 L C 2.337 179.183 176.870 -0.040 0.000 1.080 114 L CA 1.399 56.227 54.840 -0.021 0.000 0.759 114 L CB -0.289 41.766 42.059 -0.007 0.000 0.914 114 L HN 0.162 nan 8.230 nan 0.000 0.439 115 A N -0.585 122.207 122.820 -0.047 0.000 1.892 115 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 115 A C 2.196 179.721 177.584 -0.097 0.000 1.188 115 A CA 2.389 54.384 52.037 -0.071 0.000 0.631 115 A CB -1.205 17.753 19.000 -0.069 0.000 0.822 115 A HN 0.313 nan 8.150 nan 0.000 0.447 116 V N -0.211 119.641 119.914 -0.104 0.000 2.343 116 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 116 V C 2.742 178.753 176.094 -0.138 0.000 1.051 116 V CA 2.237 64.443 62.300 -0.157 0.000 1.036 116 V CB -0.966 30.768 31.823 -0.148 0.000 0.654 116 V HN 0.561 nan 8.190 nan 0.000 0.451 117 S N 0.261 115.912 115.700 -0.080 0.000 2.359 117 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 117 S C 1.893 176.454 174.600 -0.064 0.000 1.035 117 S CA 1.846 60.012 58.200 -0.057 0.000 1.018 117 S CB -0.439 62.742 63.200 -0.031 0.000 0.876 117 S HN 0.436 nan 8.310 nan 0.000 0.448 118 L N 1.603 122.787 121.223 -0.066 0.000 2.027 118 L HA 0.068 4.408 4.340 -0.000 0.000 0.206 118 L C 2.066 178.892 176.870 -0.073 0.000 1.074 118 L CA 1.410 56.213 54.840 -0.062 0.000 0.745 118 L CB -1.018 41.004 42.059 -0.063 0.000 0.898 118 L HN 0.285 nan 8.230 nan 0.000 0.433 119 L N -0.688 120.472 121.223 -0.105 0.000 2.012 119 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 119 L C 2.333 179.127 176.870 -0.128 0.000 1.073 119 L CA 1.973 56.740 54.840 -0.122 0.000 0.748 119 L CB -0.739 41.197 42.059 -0.205 0.000 0.891 119 L HN 0.303 nan 8.230 nan 0.000 0.431 120 L N -1.473 119.653 121.223 -0.162 0.000 2.093 120 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 120 L C 2.494 179.321 176.870 -0.071 0.000 1.085 120 L CA 1.647 56.400 54.840 -0.145 0.000 0.755 120 L CB -0.732 41.239 42.059 -0.147 0.000 0.904 120 L HN 0.344 nan 8.230 nan 0.000 0.435 121 T N -1.410 113.109 114.554 -0.058 0.000 2.951 121 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 121 T C 1.769 176.449 174.700 -0.034 0.000 1.073 121 T CA 1.746 63.820 62.100 -0.044 0.000 1.134 121 T CB -0.009 68.835 68.868 -0.039 0.000 0.884 121 T HN 0.335 nan 8.240 nan 0.000 0.479 122 T N 0.984 115.525 114.554 -0.022 0.000 2.770 122 T HA -0.079 4.271 4.350 -0.000 0.000 0.258 122 T C 2.330 177.051 174.700 0.036 0.000 1.039 122 T CA 1.423 63.525 62.100 0.004 0.000 1.143 122 T CB -0.720 68.158 68.868 0.017 0.000 0.866 122 T HN 0.768 nan 8.240 nan 0.000 0.428 123 C N 1.686 121.030 119.300 0.073 0.000 2.446 123 C HA 0.188 4.648 4.460 -0.000 0.000 0.279 123 C C 2.186 177.226 174.990 0.084 0.000 1.366 123 C CA 0.003 59.121 59.018 0.167 0.000 1.763 123 C CB -1.016 26.916 27.740 0.319 0.000 1.929 123 C HN 0.193 nan 8.230 nan 0.000 0.509 124 R N 0.766 121.272 120.500 0.010 0.000 2.334 124 R HA 0.194 4.534 4.340 -0.000 0.000 0.220 124 R C 0.649 176.893 176.300 -0.093 0.000 0.917 124 R CA -0.094 55.980 56.100 -0.043 0.000 1.073 124 R CB -0.823 29.453 30.300 -0.041 0.000 1.056 124 R HN 0.678 nan 8.270 nan 0.000 0.506 125 R N 0.098 120.550 120.500 -0.080 0.000 3.531 125 R HA -0.177 4.163 4.340 -0.000 0.000 0.280 125 R C 0.589 176.805 176.300 -0.139 0.000 1.130 125 R CA 0.109 56.139 56.100 -0.117 0.000 0.757 125 R CB -2.000 28.196 30.300 -0.174 0.000 1.218 125 R HN 0.038 nan 8.270 nan 0.000 0.454 126 L N 0.416 121.577 121.223 -0.103 0.000 2.017 126 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 126 L C -0.496 176.317 176.870 -0.095 0.000 1.073 126 L CA 2.128 56.907 54.840 -0.102 0.000 0.745 126 L CB -0.956 41.061 42.059 -0.071 0.000 0.894 126 L HN 0.147 nan 8.230 nan 0.000 0.432 127 P HA -0.183 nan 4.420 nan 0.000 0.215 127 P C 1.558 178.815 177.300 -0.071 0.000 1.157 127 P CA 1.157 64.224 63.100 -0.056 0.000 0.863 127 P CB 0.097 31.773 31.700 -0.039 0.000 0.787 128 E N -0.460 119.685 120.200 -0.092 0.000 2.086 128 E HA -0.262 4.088 4.350 -0.000 0.000 0.200 128 E C 1.952 178.455 176.600 -0.162 0.000 1.012 128 E CA 1.659 57.987 56.400 -0.120 0.000 0.812 128 E CB -0.574 29.032 29.700 -0.156 0.000 0.743 128 E HN 0.096 nan 8.360 nan 0.000 0.453 129 A N 0.295 122.990 122.820 -0.209 0.000 1.897 129 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 129 A C 2.131 179.618 177.584 -0.162 0.000 1.181 129 A CA 1.053 52.929 52.037 -0.268 0.000 0.620 129 A CB -0.476 18.335 19.000 -0.314 0.000 0.821 129 A HN 0.281 nan 8.150 nan 0.000 0.443 130 I N -0.396 120.110 120.570 -0.108 0.000 2.208 130 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 130 I C 2.498 178.610 176.117 -0.009 0.000 1.097 130 I CA 1.846 63.114 61.300 -0.052 0.000 1.363 130 I CB -0.165 37.813 38.000 -0.036 0.000 1.051 130 I HN 0.402 nan 8.210 nan 0.000 0.413 131 E N 0.909 121.101 120.200 -0.013 0.000 2.208 131 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 131 E C 1.971 178.607 176.600 0.060 0.000 0.988 131 E CA 1.125 57.538 56.400 0.021 0.000 0.828 131 E CB -0.004 29.701 29.700 0.009 0.000 0.763 131 E HN 0.300 nan 8.360 nan 0.000 0.478 132 E N -0.075 120.159 120.200 0.057 0.000 2.150 132 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 132 E C 2.233 178.994 176.600 0.267 0.000 0.985 132 E CA 1.328 57.832 56.400 0.175 0.000 0.814 132 E CB -0.334 29.478 29.700 0.187 0.000 0.752 132 E HN 0.431 nan 8.360 nan 0.000 0.466 133 V N -0.883 119.161 119.914 0.217 0.000 2.548 133 V HA -0.112 4.008 4.120 -0.000 0.000 0.249 133 V C 1.957 178.194 176.094 0.240 0.000 1.055 133 V CA 1.382 63.883 62.300 0.335 0.000 1.065 133 V CB -0.383 31.620 31.823 0.299 0.000 0.681 133 V HN 0.024 nan 8.190 nan 0.000 0.462 134 K N 2.009 122.501 120.400 0.153 0.000 2.116 134 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 134 K C 1.623 178.283 176.600 0.101 0.000 1.052 134 K CA 1.495 57.849 56.287 0.111 0.000 0.952 134 K CB -0.268 32.278 32.500 0.077 0.000 0.729 134 K HN 0.762 nan 8.250 nan 0.000 0.446 135 N N -0.621 118.144 118.700 0.109 0.000 2.268 135 N HA 0.057 4.797 4.740 -0.000 0.000 0.204 135 N C 0.649 176.218 175.510 0.099 0.000 1.124 135 N CA 0.580 53.684 53.050 0.091 0.000 0.838 135 N CB 0.862 39.397 38.487 0.080 0.000 0.994 135 N HN 0.173 nan 8.380 nan 0.000 0.489 136 G N -1.414 107.461 108.800 0.125 0.000 2.143 136 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 136 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 136 G C 0.931 175.904 174.900 0.122 0.000 0.981 136 G CA 0.144 45.307 45.100 0.106 0.000 0.665 136 G HN 0.657 nan 8.290 nan 0.000 0.528 137 G N -0.655 108.263 108.800 0.196 0.000 2.448 137 G HA2 0.061 4.021 3.960 -0.000 0.000 0.218 137 G HA3 0.061 4.021 3.960 -0.000 0.000 0.218 137 G C 0.739 175.765 174.900 0.210 0.000 1.135 137 G CA 0.787 46.026 45.100 0.231 0.000 0.784 137 G HN 0.601 nan 8.290 nan 0.000 0.543 138 W N 3.367 124.725 121.300 0.096 0.000 2.546 138 W HA 0.435 5.095 4.660 -0.000 0.000 0.323 138 W C 1.195 177.652 176.519 -0.104 0.000 1.272 138 W CA -0.382 56.963 57.345 -0.001 0.000 1.404 138 W CB 0.602 30.173 29.460 0.185 0.000 1.411 138 W HN 0.018 nan 8.180 nan 0.000 0.480 139 T N 0.734 115.220 114.554 -0.113 0.000 2.978 139 T HA 0.316 4.666 4.350 -0.000 0.000 0.248 139 T C 0.544 175.116 174.700 -0.212 0.000 1.018 139 T CA 0.546 62.521 62.100 -0.209 0.000 1.026 139 T CB 0.300 69.060 68.868 -0.181 0.000 1.032 139 T HN 0.277 nan 8.240 nan 0.000 0.485 140 S N -1.383 114.266 115.700 -0.085 0.000 2.655 140 S HA 0.439 4.909 4.470 -0.000 0.000 0.266 140 S C -2.432 172.382 174.600 0.356 0.000 1.149 140 S CA -1.068 57.176 58.200 0.073 0.000 0.818 140 S CB 0.239 63.464 63.200 0.042 0.000 1.130 140 S HN 0.450 nan 8.310 nan 0.000 0.476 141 W N 2.577 124.008 121.300 0.219 0.000 2.303 141 W HA 0.535 5.195 4.660 -0.000 0.000 0.318 141 W C -0.220 176.381 176.519 0.137 0.000 1.362 141 W CA 0.379 57.862 57.345 0.229 0.000 1.234 141 W CB 0.331 29.894 29.460 0.171 0.000 1.248 141 W HN 0.515 nan 8.180 nan 0.000 0.546 142 K N 6.945 127.147 120.400 -0.330 0.000 2.443 142 K HA 0.224 4.544 4.320 -0.000 0.000 0.252 142 K C -1.810 174.451 176.600 -0.565 0.000 0.933 142 K CA -1.572 54.562 56.287 -0.256 0.000 0.792 142 K CB 2.344 34.767 32.500 -0.128 0.000 1.185 142 K HN 0.173 nan 8.250 nan 0.000 0.425 143 P HA -0.102 nan 4.420 nan 0.000 0.217 143 P C 0.557 177.770 177.300 -0.144 0.000 1.150 143 P CA 1.107 64.085 63.100 -0.204 0.000 0.832 143 P CB 0.322 32.066 31.700 0.074 0.000 0.787 144 L N -4.636 116.553 121.223 -0.058 0.000 2.616 144 L HA 0.233 4.573 4.340 -0.000 0.000 0.229 144 L C 0.637 177.522 176.870 0.024 0.000 1.110 144 L CA -0.478 54.353 54.840 -0.014 0.000 0.884 144 L CB -0.133 41.937 42.059 0.018 0.000 1.115 144 L HN 0.008 nan 8.230 nan 0.000 0.481 145 W N 1.062 122.241 121.300 -0.202 0.000 2.316 145 W HA 0.391 5.051 4.660 -0.000 0.000 0.311 145 W C 0.538 176.936 176.519 -0.202 0.000 1.217 145 W CA -0.855 56.384 57.345 -0.176 0.000 1.199 145 W CB 0.691 30.051 29.460 -0.166 0.000 1.202 145 W HN -0.077 nan 8.180 nan 0.000 0.528 146 L N 5.270 126.145 121.223 -0.581 0.000 3.717 146 L HA -0.313 4.027 4.340 -0.000 0.000 0.414 146 L C -0.075 176.563 176.870 -0.387 0.000 1.228 146 L CA -0.120 54.337 54.840 -0.638 0.000 0.918 146 L CB -2.065 39.396 42.059 -0.996 0.000 1.865 146 L HN 0.405 nan 8.230 nan 0.000 0.922 147 C N 0.488 119.611 119.300 -0.296 0.000 2.514 147 C HA 0.586 5.046 4.460 -0.000 0.000 0.392 147 C C 1.483 176.274 174.990 -0.331 0.000 1.294 147 C CA 0.138 58.995 59.018 -0.268 0.000 1.957 147 C CB 0.184 27.788 27.740 -0.228 0.000 2.541 147 C HN 0.623 nan 8.230 nan 0.000 0.569 148 G N 1.338 109.963 108.800 -0.293 0.000 2.671 148 G HA2 0.594 4.554 3.960 -0.000 0.000 0.275 148 G HA3 0.594 4.554 3.960 -0.000 0.000 0.275 148 G C -1.648 173.008 174.900 -0.408 0.000 1.368 148 G CA -0.241 44.681 45.100 -0.296 0.000 1.044 148 G HN 0.641 nan 8.290 nan 0.000 0.543 149 Y N -0.500 119.829 120.300 0.050 0.000 2.328 149 Y HA 0.559 5.109 4.550 -0.000 0.000 0.337 149 Y C 0.890 176.940 175.900 0.250 0.000 0.966 149 Y CA -0.376 57.783 58.100 0.097 0.000 1.136 149 Y CB 1.901 40.368 38.460 0.011 0.000 1.170 149 Y HN 0.669 nan 8.280 nan 0.000 0.470 150 G N 1.997 111.004 108.800 0.345 0.000 2.488 150 G HA2 0.448 4.408 3.960 -0.000 0.000 0.318 150 G HA3 0.448 4.408 3.960 -0.000 0.000 0.318 150 G C 0.221 175.316 174.900 0.324 0.000 1.188 150 G CA -0.662 44.593 45.100 0.258 0.000 0.944 150 G HN 0.765 nan 8.290 nan 0.000 0.495 151 L N -0.303 121.001 121.223 0.134 0.000 2.513 151 L HA 0.124 4.464 4.340 -0.000 0.000 0.222 151 L C 1.235 178.178 176.870 0.122 0.000 1.096 151 L CA 0.263 55.133 54.840 0.051 0.000 0.857 151 L CB -0.006 41.948 42.059 -0.175 0.000 1.026 151 L HN 0.391 nan 8.230 nan 0.000 0.469 152 T N 1.323 115.958 114.554 0.135 0.000 2.928 152 T HA -0.017 4.333 4.350 -0.000 0.000 0.305 152 T C 0.631 175.388 174.700 0.096 0.000 1.035 152 T CA -0.009 62.156 62.100 0.108 0.000 1.145 152 T CB 0.774 69.697 68.868 0.091 0.000 0.963 152 T HN 0.278 nan 8.240 nan 0.000 0.545 153 Q N -0.981 118.862 119.800 0.071 0.000 2.416 153 Q HA -0.198 4.142 4.340 -0.000 0.000 0.235 153 Q C 0.519 176.547 176.000 0.047 0.000 0.773 153 Q CA 1.126 56.961 55.803 0.054 0.000 1.286 153 Q CB -2.234 26.536 28.738 0.052 0.000 1.556 153 Q HN 0.939 nan 8.270 nan 0.000 0.650 154 S N -0.684 115.052 115.700 0.059 0.000 2.707 154 S HA 0.620 5.090 4.470 -0.000 0.000 0.276 154 S C 0.212 174.807 174.600 -0.008 0.000 1.179 154 S CA -0.410 57.834 58.200 0.073 0.000 0.992 154 S CB 2.148 65.498 63.200 0.251 0.000 1.030 154 S HN 0.097 nan 8.310 nan 0.000 0.554 155 T N 1.428 115.980 114.554 -0.003 0.000 2.809 155 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 155 T C -0.785 173.902 174.700 -0.022 0.000 1.015 155 T CA -0.488 61.578 62.100 -0.057 0.000 0.954 155 T CB 0.894 69.736 68.868 -0.043 0.000 0.950 155 T HN 0.510 nan 8.240 nan 0.000 0.450 156 V N 3.080 122.904 119.914 -0.150 0.000 2.427 156 V HA 0.732 4.852 4.120 -0.000 0.000 0.286 156 V C 0.726 176.840 176.094 0.035 0.000 1.034 156 V CA -0.637 61.626 62.300 -0.061 0.000 0.893 156 V CB 1.701 33.389 31.823 -0.227 0.000 0.982 156 V HN 0.986 nan 8.190 nan 0.000 0.452 157 G N 4.949 113.814 108.800 0.108 0.000 2.422 157 G HA2 0.691 4.651 3.960 -0.000 0.000 0.317 157 G HA3 0.691 4.651 3.960 -0.000 0.000 0.317 157 G C -0.839 174.161 174.900 0.167 0.000 1.210 157 G CA -0.461 44.726 45.100 0.145 0.000 0.930 157 G HN 0.632 nan 8.290 nan 0.000 0.468 158 I N 3.255 123.944 120.570 0.200 0.000 2.328 158 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 158 I C -0.022 176.206 176.117 0.185 0.000 1.012 158 I CA -0.543 60.856 61.300 0.166 0.000 1.195 158 I CB 1.631 39.712 38.000 0.135 0.000 1.350 158 I HN 0.264 nan 8.210 nan 0.000 0.464 159 I N 6.454 127.109 120.570 0.142 0.000 2.363 159 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 159 I C 0.898 177.088 176.117 0.122 0.000 1.075 159 I CA 0.198 61.578 61.300 0.132 0.000 1.333 159 I CB 0.398 38.457 38.000 0.098 0.000 1.415 159 I HN 0.882 nan 8.210 nan 0.000 0.502 160 G N 5.862 114.765 108.800 0.172 0.000 2.828 160 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.262 160 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.262 160 G C -0.476 174.508 174.900 0.140 0.000 1.033 160 G CA -0.849 44.346 45.100 0.157 0.000 1.248 160 G HN 0.564 nan 8.290 nan 0.000 0.551 161 L N 2.859 124.196 121.223 0.191 0.000 2.416 161 L HA 0.549 4.889 4.340 -0.000 0.000 0.243 161 L C 1.389 178.283 176.870 0.040 0.000 1.373 161 L CA 0.843 55.721 54.840 0.063 0.000 1.227 161 L CB -0.522 41.478 42.059 -0.098 0.000 1.428 161 L HN 0.623 nan 8.230 nan 0.000 0.425 162 G N 0.520 109.350 108.800 0.050 0.000 2.504 162 G HA2 0.081 4.041 3.960 -0.000 0.000 0.257 162 G HA3 0.081 4.041 3.960 -0.000 0.000 0.257 162 G C 0.764 175.678 174.900 0.024 0.000 1.451 162 G CA -0.366 44.758 45.100 0.041 0.000 1.059 162 G HN 0.472 nan 8.290 nan 0.000 0.550 163 R N -1.501 119.014 120.500 0.025 0.000 2.119 163 R HA 0.165 4.505 4.340 -0.000 0.000 0.222 163 R C 2.542 178.849 176.300 0.010 0.000 1.088 163 R CA 0.594 56.706 56.100 0.019 0.000 0.984 163 R CB -0.241 30.068 30.300 0.015 0.000 0.884 163 R HN 0.528 nan 8.270 nan 0.000 0.447 164 I N -0.696 119.879 120.570 0.008 0.000 2.353 164 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 164 I C 2.312 178.415 176.117 -0.023 0.000 1.119 164 I CA 1.206 62.504 61.300 -0.004 0.000 1.417 164 I CB -0.423 37.579 38.000 0.003 0.000 1.078 164 I HN 0.320 nan 8.210 nan 0.000 0.421 165 G N 0.239 109.027 108.800 -0.019 0.000 2.459 165 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 165 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 165 G C 1.538 176.361 174.900 -0.128 0.000 1.183 165 G CA 0.676 45.748 45.100 -0.046 0.000 0.776 165 G HN 0.365 nan 8.290 nan 0.000 0.552 166 Q N 0.270 120.021 119.800 -0.082 0.000 2.061 166 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 166 Q C 3.001 178.946 176.000 -0.093 0.000 0.984 166 Q CA 1.635 57.404 55.803 -0.057 0.000 0.846 166 Q CB -0.352 28.482 28.738 0.160 0.000 0.902 166 Q HN 0.478 nan 8.270 nan 0.000 0.421 167 A N 0.525 123.329 122.820 -0.028 0.000 1.933 167 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 167 A C 2.044 179.590 177.584 -0.064 0.000 1.175 167 A CA 1.270 53.299 52.037 -0.014 0.000 0.628 167 A CB -0.652 18.346 19.000 -0.003 0.000 0.814 167 A HN 0.329 nan 8.150 nan 0.000 0.444 168 I N -0.268 120.240 120.570 -0.104 0.000 2.142 168 I HA -0.283 3.886 4.170 -0.000 0.000 0.240 168 I C 3.020 179.036 176.117 -0.167 0.000 1.078 168 I CA 1.117 62.352 61.300 -0.109 0.000 1.343 168 I CB -0.446 37.498 38.000 -0.094 0.000 1.046 168 I HN 0.344 nan 8.210 nan 0.000 0.405 169 A N 0.758 123.353 122.820 -0.376 0.000 1.903 169 A HA -0.320 3.999 4.320 -0.000 0.000 0.219 169 A C 2.420 179.683 177.584 -0.534 0.000 1.191 169 A CA 2.343 53.941 52.037 -0.731 0.000 0.638 169 A CB -0.859 17.039 19.000 -1.838 0.000 0.823 169 A HN 0.389 nan 8.150 nan 0.000 0.451 170 R N -0.715 119.586 120.500 -0.333 0.000 2.103 170 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 170 R C 2.378 178.736 176.300 0.096 0.000 1.142 170 R CA 1.964 58.129 56.100 0.109 0.000 0.960 170 R CB -0.212 30.202 30.300 0.191 0.000 0.858 170 R HN 0.542 nan 8.270 nan 0.000 0.439 171 R N -0.337 120.198 120.500 0.059 0.000 2.115 171 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 171 R C 2.148 178.599 176.300 0.252 0.000 1.100 171 R CA 1.011 57.188 56.100 0.129 0.000 0.980 171 R CB -0.003 30.341 30.300 0.074 0.000 0.875 171 R HN 0.261 nan 8.270 nan 0.000 0.445 172 L N 0.257 121.586 121.223 0.177 0.000 2.341 172 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 172 L C 2.355 179.486 176.870 0.435 0.000 1.115 172 L CA 0.639 55.615 54.840 0.227 0.000 0.820 172 L CB -0.252 41.851 42.059 0.074 0.000 0.944 172 L HN 0.118 nan 8.230 nan 0.000 0.452 173 K N 1.089 121.729 120.400 0.399 0.000 2.034 173 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 173 K C -0.607 176.160 176.600 0.279 0.000 1.051 173 K CA 1.814 58.337 56.287 0.394 0.000 0.931 173 K CB -0.821 31.859 32.500 0.299 0.000 0.715 173 K HN 0.207 nan 8.250 nan 0.000 0.446 174 P HA -0.078 nan 4.420 nan 0.000 0.234 174 P C 0.273 177.544 177.300 -0.049 0.000 1.167 174 P CA 0.831 63.955 63.100 0.041 0.000 0.763 174 P CB -0.033 31.631 31.700 -0.059 0.000 0.835 175 F N -0.691 119.280 119.950 0.036 0.000 2.811 175 F HA 0.261 4.788 4.527 -0.000 0.000 0.301 175 F C 1.775 177.581 175.800 0.009 0.000 1.151 175 F CA 0.895 58.898 58.000 0.005 0.000 1.412 175 F CB -0.674 38.304 39.000 -0.036 0.000 1.113 175 F HN 0.006 nan 8.300 nan 0.000 0.579 176 G N 0.514 109.412 108.800 0.164 0.000 2.142 176 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 176 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 176 G C -0.062 174.890 174.900 0.087 0.000 1.015 176 G CA -0.122 45.043 45.100 0.109 0.000 0.716 176 G HN 0.094 nan 8.290 nan 0.000 0.508 177 V N 0.834 120.791 119.914 0.071 0.000 2.529 177 V HA 0.141 4.261 4.120 -0.000 0.000 0.292 177 V C 1.647 177.712 176.094 -0.047 0.000 1.028 177 V CA 1.261 63.517 62.300 -0.074 0.000 1.074 177 V CB 1.620 33.233 31.823 -0.350 0.000 0.958 177 V HN 0.583 nan 8.190 nan 0.000 0.481 178 Q N 4.359 124.131 119.800 -0.048 0.000 2.163 178 Q HA 0.114 4.454 4.340 -0.000 0.000 0.198 178 Q C 0.694 176.698 176.000 0.006 0.000 0.954 178 Q CA 0.851 56.658 55.803 0.007 0.000 0.851 178 Q CB 0.426 29.174 28.738 0.017 0.000 0.928 178 Q HN 0.664 nan 8.270 nan 0.000 0.459 179 R N -0.321 120.129 120.500 -0.083 0.000 2.532 179 R HA 0.365 4.705 4.340 -0.000 0.000 0.297 179 R C -1.729 174.479 176.300 -0.153 0.000 0.984 179 R CA -0.409 55.674 56.100 -0.028 0.000 0.884 179 R CB 1.499 31.799 30.300 0.000 0.000 1.182 179 R HN -0.030 nan 8.270 nan 0.000 0.442 180 F N 3.826 123.842 119.950 0.111 0.000 2.444 180 F HA 0.492 5.019 4.527 -0.000 0.000 0.342 180 F C -0.173 175.721 175.800 0.157 0.000 1.121 180 F CA -0.631 57.441 58.000 0.119 0.000 0.997 180 F CB 1.281 40.358 39.000 0.128 0.000 1.130 180 F HN 0.103 nan 8.300 nan 0.000 0.454 181 L N 4.691 126.111 121.223 0.329 0.000 2.381 181 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 181 L C -1.245 175.826 176.870 0.334 0.000 0.997 181 L CA -1.241 53.758 54.840 0.265 0.000 0.818 181 L CB 2.118 44.246 42.059 0.115 0.000 1.310 181 L HN 0.584 nan 8.230 nan 0.000 0.416 182 Y N 0.056 120.434 120.300 0.129 0.000 2.588 182 Y HA 0.825 5.375 4.550 -0.000 0.000 0.343 182 Y C -0.898 175.038 175.900 0.060 0.000 1.065 182 Y CA -0.931 57.250 58.100 0.136 0.000 1.038 182 Y CB 2.151 40.731 38.460 0.200 0.000 1.297 182 Y HN 0.471 nan 8.280 nan 0.000 0.467 183 T N 0.849 115.420 114.554 0.028 0.000 2.883 183 T HA 0.874 5.224 4.350 -0.000 0.000 0.296 183 T C -0.655 174.187 174.700 0.237 0.000 1.117 183 T CA 0.011 62.026 62.100 -0.142 0.000 1.006 183 T CB 1.457 70.234 68.868 -0.151 0.000 1.191 183 T HN 1.790 nan 8.240 nan 0.000 0.508 184 G N 1.196 110.178 108.800 0.303 0.000 2.313 184 G HA2 0.253 4.213 3.960 -0.000 0.000 0.296 184 G HA3 0.253 4.213 3.960 -0.000 0.000 0.296 184 G C 0.033 175.116 174.900 0.305 0.000 1.356 184 G CA -0.576 44.709 45.100 0.309 0.000 0.833 184 G HN 0.707 nan 8.290 nan 0.000 0.552 185 R N -0.417 120.193 120.500 0.184 0.000 2.120 185 R HA 0.048 4.388 4.340 -0.000 0.000 0.234 185 R C 0.827 177.195 176.300 0.113 0.000 1.123 185 R CA 1.135 57.315 56.100 0.133 0.000 0.975 185 R CB -0.021 30.327 30.300 0.080 0.000 0.866 185 R HN 0.531 nan 8.270 nan 0.000 0.446 186 Q N -0.223 119.615 119.800 0.064 0.000 2.416 186 Q HA 0.365 4.705 4.340 -0.000 0.000 0.281 186 Q C -2.659 173.125 176.000 -0.361 0.000 1.067 186 Q CA -2.327 53.405 55.803 -0.118 0.000 0.809 186 Q CB 3.033 31.729 28.738 -0.071 0.000 1.418 186 Q HN -0.072 nan 8.270 nan 0.000 0.411 187 P HA 0.203 nan 4.420 nan 0.000 0.277 187 P C -0.995 176.221 177.300 -0.139 0.000 1.240 187 P CA -0.336 62.258 63.100 -0.843 0.000 0.798 187 P CB 0.823 31.860 31.700 -1.105 0.000 0.979 188 R N 2.749 123.329 120.500 0.134 0.000 2.587 188 R HA 0.226 4.566 4.340 -0.000 0.000 0.283 188 R C -1.691 174.609 176.300 -0.000 0.000 1.472 188 R CA -1.526 54.586 56.100 0.020 0.000 1.578 188 R CB 1.066 31.353 30.300 -0.022 0.000 1.130 188 R HN 0.417 nan 8.270 nan 0.000 0.602 189 P HA -0.198 nan 4.420 nan 0.000 0.215 189 P C 1.054 178.340 177.300 -0.025 0.000 1.153 189 P CA 1.232 64.346 63.100 0.023 0.000 0.853 189 P CB 0.550 32.259 31.700 0.016 0.000 0.788 190 E N 0.382 120.559 120.200 -0.039 0.000 2.058 190 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 190 E C 1.942 178.485 176.600 -0.096 0.000 0.997 190 E CA 1.450 57.814 56.400 -0.059 0.000 0.801 190 E CB -0.414 29.258 29.700 -0.048 0.000 0.746 190 E HN 0.144 nan 8.360 nan 0.000 0.450 191 E N -0.728 119.415 120.200 -0.095 0.000 2.216 191 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 191 E C 1.541 178.045 176.600 -0.161 0.000 0.988 191 E CA 0.932 57.261 56.400 -0.117 0.000 0.834 191 E CB 0.034 29.690 29.700 -0.072 0.000 0.772 191 E HN 0.352 nan 8.360 nan 0.000 0.479 192 A N 0.463 123.190 122.820 -0.155 0.000 2.132 192 A HA 0.242 4.562 4.320 -0.000 0.000 0.213 192 A C 2.211 179.732 177.584 -0.107 0.000 1.154 192 A CA 0.892 52.859 52.037 -0.117 0.000 0.753 192 A CB -0.306 18.608 19.000 -0.145 0.000 0.826 192 A HN 0.249 nan 8.150 nan 0.000 0.469 193 A N 0.237 122.972 122.820 -0.140 0.000 1.948 193 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 193 A C 1.940 179.379 177.584 -0.243 0.000 1.177 193 A CA 1.835 53.792 52.037 -0.134 0.000 0.636 193 A CB -0.518 18.414 19.000 -0.114 0.000 0.815 193 A HN 0.630 nan 8.150 nan 0.000 0.449 194 E N -1.379 118.524 120.200 -0.495 0.000 2.153 194 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 194 E C 0.715 176.879 176.600 -0.728 0.000 0.988 194 E CA 1.242 57.201 56.400 -0.736 0.000 0.811 194 E CB -0.093 28.903 29.700 -1.172 0.000 0.746 194 E HN 0.775 nan 8.360 nan 0.000 0.466 195 F N -0.677 119.181 119.950 -0.154 0.000 2.706 195 F HA 0.272 4.799 4.527 -0.000 0.000 0.313 195 F C 0.306 176.085 175.800 -0.036 0.000 1.096 195 F CA -0.420 57.450 58.000 -0.217 0.000 1.219 195 F CB 0.397 39.037 39.000 -0.599 0.000 1.051 195 F HN -0.207 nan 8.300 nan 0.000 0.568 196 Q N 0.609 120.465 119.800 0.092 0.000 2.437 196 Q HA -0.227 4.113 4.340 -0.000 0.000 0.274 196 Q C 0.445 176.585 176.000 0.234 0.000 1.165 196 Q CA 0.228 56.115 55.803 0.139 0.000 0.925 196 Q CB -1.510 27.308 28.738 0.133 0.000 1.327 196 Q HN 0.500 nan 8.270 nan 0.000 0.505 197 A N 0.846 123.831 122.820 0.275 0.000 2.462 197 A HA 0.270 4.590 4.320 -0.000 0.000 0.243 197 A C 0.278 178.118 177.584 0.426 0.000 1.076 197 A CA 0.112 52.380 52.037 0.385 0.000 0.773 197 A CB 0.393 19.607 19.000 0.356 0.000 1.010 197 A HN 0.323 nan 8.150 nan 0.000 0.493 198 E N 0.423 120.865 120.200 0.403 0.000 2.191 198 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 198 E C -1.252 175.493 176.600 0.242 0.000 0.972 198 E CA -0.261 56.321 56.400 0.304 0.000 0.804 198 E CB 1.623 31.426 29.700 0.172 0.000 1.110 198 E HN 0.548 nan 8.360 nan 0.000 0.394 199 F N 4.409 124.325 119.950 -0.055 0.000 2.413 199 F HA 0.235 4.762 4.527 -0.000 0.000 0.359 199 F C -0.178 175.480 175.800 -0.237 0.000 1.122 199 F CA -0.620 57.098 58.000 -0.470 0.000 1.160 199 F CB 0.322 39.056 39.000 -0.443 0.000 1.146 199 F HN 0.225 nan 8.300 nan 0.000 0.514 200 V N 2.432 121.903 119.914 -0.739 0.000 3.204 200 V HA 0.703 4.823 4.120 -0.000 0.000 0.316 200 V C 0.019 175.696 176.094 -0.695 0.000 1.160 200 V CA -0.427 61.560 62.300 -0.521 0.000 1.044 200 V CB 1.039 32.711 31.823 -0.252 0.000 1.136 200 V HN 0.758 nan 8.190 nan 0.000 0.455 201 S N -0.124 115.348 115.700 -0.380 0.000 2.655 201 S HA 0.253 4.723 4.470 -0.000 0.000 0.265 201 S C 0.968 175.448 174.600 -0.199 0.000 1.240 201 S CA 0.435 58.467 58.200 -0.280 0.000 0.986 201 S CB 0.815 63.922 63.200 -0.154 0.000 0.985 201 S HN 0.906 nan 8.310 nan 0.000 0.562 202 T N 2.324 116.813 114.554 -0.109 0.000 2.732 202 T HA 0.058 4.407 4.350 -0.000 0.000 0.261 202 T C -0.973 173.710 174.700 -0.029 0.000 1.040 202 T CA 1.411 63.506 62.100 -0.008 0.000 1.145 202 T CB -1.629 67.279 68.868 0.067 0.000 0.866 202 T HN 0.557 nan 8.240 nan 0.000 0.427 203 P HA -0.087 nan 4.420 nan 0.000 0.216 203 P C 1.350 178.570 177.300 -0.134 0.000 1.150 203 P CA 1.139 64.175 63.100 -0.106 0.000 0.843 203 P CB 0.020 31.672 31.700 -0.081 0.000 0.787 204 E N -0.957 119.174 120.200 -0.114 0.000 2.152 204 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 204 E C 1.839 178.373 176.600 -0.110 0.000 0.983 204 E CA 0.325 56.659 56.400 -0.110 0.000 0.818 204 E CB -0.453 29.182 29.700 -0.107 0.000 0.758 204 E HN 0.015 nan 8.360 nan 0.000 0.467 205 L N 0.774 121.935 121.223 -0.103 0.000 2.017 205 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 205 L C 2.265 179.076 176.870 -0.098 0.000 1.073 205 L CA 2.200 57.002 54.840 -0.064 0.000 0.745 205 L CB -1.236 40.822 42.059 -0.002 0.000 0.894 205 L HN 0.177 nan 8.230 nan 0.000 0.432 206 A N -0.147 122.541 122.820 -0.221 0.000 1.908 206 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 206 A C 2.366 179.788 177.584 -0.270 0.000 1.181 206 A CA 1.941 53.730 52.037 -0.413 0.000 0.627 206 A CB -0.798 17.664 19.000 -0.896 0.000 0.818 206 A HN 0.581 nan 8.150 nan 0.000 0.445 207 A N -1.925 120.768 122.820 -0.212 0.000 2.067 207 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 207 A C 2.038 179.550 177.584 -0.120 0.000 1.156 207 A CA 1.133 53.074 52.037 -0.159 0.000 0.683 207 A CB -0.169 18.750 19.000 -0.136 0.000 0.808 207 A HN 0.504 nan 8.150 nan 0.000 0.455 208 Q N -0.091 119.647 119.800 -0.103 0.000 2.391 208 Q HA 0.147 4.487 4.340 -0.000 0.000 0.211 208 Q C 0.064 176.020 176.000 -0.074 0.000 0.908 208 Q CA 0.247 56.004 55.803 -0.077 0.000 0.920 208 Q CB 0.313 29.018 28.738 -0.056 0.000 1.056 208 Q HN 0.516 nan 8.270 nan 0.000 0.523 209 S N 1.444 117.098 115.700 -0.076 0.000 2.562 209 S HA 0.128 4.598 4.470 -0.000 0.000 0.275 209 S C 0.401 174.923 174.600 -0.131 0.000 1.281 209 S CA -0.505 57.657 58.200 -0.063 0.000 1.045 209 S CB 1.122 64.319 63.200 -0.005 0.000 0.962 209 S HN 0.127 nan 8.310 nan 0.000 0.503 210 D N 0.484 120.779 120.400 -0.174 0.000 2.277 210 D HA 0.163 4.803 4.640 -0.000 0.000 0.209 210 D C -0.355 175.524 176.300 -0.702 0.000 0.970 210 D CA 1.064 54.804 54.000 -0.434 0.000 0.874 210 D CB 0.232 40.772 40.800 -0.434 0.000 0.982 210 D HN 0.394 nan 8.370 nan 0.000 0.504 211 F N 0.183 120.102 119.950 -0.052 0.000 2.565 211 F HA 0.498 5.025 4.527 -0.000 0.000 0.313 211 F C -0.133 175.672 175.800 0.009 0.000 1.091 211 F CA -0.908 57.074 58.000 -0.029 0.000 0.915 211 F CB 2.129 41.092 39.000 -0.062 0.000 1.208 211 F HN -0.376 nan 8.300 nan 0.000 0.453 212 I N 3.118 123.825 120.570 0.227 0.000 2.499 212 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 212 I C -1.301 174.868 176.117 0.087 0.000 1.048 212 I CA -0.990 60.429 61.300 0.199 0.000 1.062 212 I CB 2.170 40.374 38.000 0.340 0.000 1.238 212 I HN 0.201 nan 8.210 nan 0.000 0.426 213 V N 6.711 126.658 119.914 0.055 0.000 2.378 213 V HA 0.269 4.389 4.120 -0.000 0.000 0.288 213 V C 0.010 176.089 176.094 -0.026 0.000 1.016 213 V CA -0.750 61.527 62.300 -0.038 0.000 0.840 213 V CB 1.764 33.571 31.823 -0.027 0.000 0.994 213 V HN 0.417 nan 8.190 nan 0.000 0.431 214 V N 5.245 125.095 119.914 -0.106 0.000 2.338 214 V HA 0.561 4.681 4.120 -0.000 0.000 0.255 214 V C 0.862 176.927 176.094 -0.050 0.000 1.082 214 V CA 0.069 62.336 62.300 -0.055 0.000 0.951 214 V CB 0.328 32.110 31.823 -0.069 0.000 1.102 214 V HN 0.965 nan 8.190 nan 0.000 0.489 215 A N 4.288 127.102 122.820 -0.010 0.000 2.336 215 A HA 0.839 5.159 4.320 -0.000 0.000 0.291 215 A C 0.741 178.334 177.584 0.014 0.000 1.266 215 A CA 0.146 52.179 52.037 -0.005 0.000 0.891 215 A CB 0.594 19.594 19.000 0.001 0.000 1.366 215 A HN 2.174 nan 8.150 nan 0.000 0.507 225 L N 0.537 121.697 121.223 -0.105 0.000 2.012 225 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 225 L C 1.631 178.313 176.870 -0.313 0.000 1.073 225 L CA 1.809 56.550 54.840 -0.164 0.000 0.748 225 L CB -0.209 41.751 42.059 -0.165 0.000 0.891 225 L HN 0.344 nan 8.230 nan 0.000 0.431 226 C N 2.200 121.242 119.300 -0.429 0.000 2.485 226 C HA 0.293 4.753 4.460 -0.000 0.000 0.408 226 C C 0.466 175.110 174.990 -0.577 0.000 1.034 226 C CA -0.519 58.031 59.018 -0.780 0.000 1.267 226 C CB -2.759 24.584 27.740 -0.662 0.000 1.703 226 C HN 0.699 nan 8.230 nan 0.000 0.530 227 N N 0.309 118.701 118.700 -0.513 0.000 3.201 227 N HA 0.327 5.066 4.740 -0.000 0.000 0.344 227 N C 0.720 176.144 175.510 -0.144 0.000 1.465 227 N CA -1.067 51.869 53.050 -0.189 0.000 0.731 227 N CB 0.411 38.859 38.487 -0.065 0.000 1.677 227 N HN 0.091 nan 8.380 nan 0.000 0.631 228 K N -0.780 119.657 120.400 0.062 0.000 2.127 228 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 228 K C 0.284 176.900 176.600 0.027 0.000 1.047 228 K CA 2.002 58.350 56.287 0.103 0.000 0.927 228 K CB -0.293 32.253 32.500 0.076 0.000 0.716 228 K HN 0.481 nan 8.250 nan 0.000 0.450 229 D N -0.644 119.742 120.400 -0.023 0.000 2.234 229 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 229 D C 1.603 177.858 176.300 -0.076 0.000 0.962 229 D CA 0.776 54.754 54.000 -0.038 0.000 0.855 229 D CB -0.040 40.744 40.800 -0.028 0.000 0.951 229 D HN 0.236 nan 8.370 nan 0.000 0.500 230 F N 0.577 120.327 119.950 -0.334 0.000 2.149 230 F HA -0.104 4.423 4.527 -0.000 0.000 0.294 230 F C 1.792 177.349 175.800 -0.406 0.000 1.095 230 F CA 1.060 58.788 58.000 -0.453 0.000 1.276 230 F CB -0.127 38.447 39.000 -0.709 0.000 1.023 230 F HN -0.224 nan 8.300 nan 0.000 0.480 231 F N 0.213 120.173 119.950 0.016 0.000 2.407 231 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 231 F C 2.371 178.093 175.800 -0.130 0.000 1.097 231 F CA 0.556 58.502 58.000 -0.090 0.000 1.422 231 F CB -1.105 37.854 39.000 -0.068 0.000 1.067 231 F HN 0.031 nan 8.300 nan 0.000 0.539 232 Q N 0.763 120.577 119.800 0.023 0.000 2.119 232 Q HA -0.143 4.197 4.340 -0.000 0.000 0.201 232 Q C 1.985 177.931 176.000 -0.089 0.000 0.972 232 Q CA 1.139 56.927 55.803 -0.024 0.000 0.847 232 Q CB -0.218 28.506 28.738 -0.024 0.000 0.903 232 Q HN 0.456 nan 8.270 nan 0.000 0.433 233 K N -0.393 119.908 120.400 -0.166 0.000 2.296 233 K HA 0.064 4.384 4.320 -0.000 0.000 0.200 233 K C 1.032 177.496 176.600 -0.227 0.000 1.048 233 K CA 0.107 56.268 56.287 -0.210 0.000 0.966 233 K CB 0.115 32.447 32.500 -0.281 0.000 0.754 233 K HN 0.190 nan 8.250 nan 0.000 0.466 234 M N 1.454 120.910 119.600 -0.239 0.000 2.232 234 M HA 0.025 4.505 4.480 -0.000 0.000 0.321 234 M C 0.109 176.329 176.300 -0.133 0.000 1.101 234 M CA 0.457 55.644 55.300 -0.189 0.000 1.181 234 M CB 0.490 33.025 32.600 -0.108 0.000 1.432 234 M HN -0.116 nan 8.290 nan 0.000 0.457 235 K N 1.296 121.611 120.400 -0.142 0.000 2.326 235 K HA 0.004 4.324 4.320 -0.000 0.000 0.275 235 K C 0.687 177.195 176.600 -0.153 0.000 1.018 235 K CA -0.132 56.065 56.287 -0.149 0.000 0.962 235 K CB 0.662 33.052 32.500 -0.184 0.000 0.953 235 K HN 0.592 nan 8.250 nan 0.000 0.475 236 E N 0.837 120.954 120.200 -0.137 0.000 2.147 236 E HA -0.208 4.141 4.350 -0.000 0.000 0.199 236 E C 0.937 177.416 176.600 -0.201 0.000 1.005 236 E CA 1.926 58.248 56.400 -0.131 0.000 0.810 236 E CB 0.174 29.817 29.700 -0.095 0.000 0.736 236 E HN 0.709 nan 8.360 nan 0.000 0.460 237 T N -2.399 111.969 114.554 -0.310 0.000 3.223 237 T HA 0.564 4.914 4.350 -0.000 0.000 0.259 237 T C 0.047 174.295 174.700 -0.752 0.000 1.015 237 T CA -0.094 61.633 62.100 -0.622 0.000 0.908 237 T CB 0.784 69.245 68.868 -0.679 0.000 1.054 237 T HN 0.175 nan 8.240 nan 0.000 0.567 238 A N 0.919 123.472 122.820 -0.444 0.000 2.306 238 A HA 0.760 5.080 4.320 -0.000 0.000 0.330 238 A C -0.289 177.153 177.584 -0.237 0.000 1.146 238 A CA -0.705 51.098 52.037 -0.390 0.000 0.827 238 A CB 1.209 20.068 19.000 -0.235 0.000 1.178 238 A HN 0.363 nan 8.150 nan 0.000 0.490 239 V N 1.500 121.299 119.914 -0.191 0.000 2.459 239 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 239 V C -0.652 175.560 176.094 0.196 0.000 1.029 239 V CA -0.285 62.043 62.300 0.046 0.000 0.874 239 V CB 1.088 33.016 31.823 0.174 0.000 0.985 239 V HN 0.761 nan 8.190 nan 0.000 0.438 240 F N 6.129 126.119 119.950 0.067 0.000 2.420 240 F HA 0.730 5.257 4.527 -0.000 0.000 0.342 240 F C -0.569 175.285 175.800 0.091 0.000 1.113 240 F CA -0.589 57.484 58.000 0.122 0.000 1.059 240 F CB 0.855 39.953 39.000 0.163 0.000 1.128 240 F HN 0.251 nan 8.300 nan 0.000 0.475 241 I N 5.330 125.494 120.570 -0.675 0.000 2.499 241 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 241 I C -1.228 174.457 176.117 -0.720 0.000 1.048 241 I CA -0.733 60.246 61.300 -0.535 0.000 1.062 241 I CB 1.527 39.394 38.000 -0.223 0.000 1.238 241 I HN 0.569 nan 8.210 nan 0.000 0.426 242 N N 5.685 124.058 118.700 -0.546 0.000 2.442 242 N HA 0.493 5.233 4.740 -0.000 0.000 0.274 242 N C 0.079 175.476 175.510 -0.189 0.000 1.002 242 N CA -0.514 52.330 53.050 -0.344 0.000 0.910 242 N CB 1.383 39.736 38.487 -0.223 0.000 1.244 242 N HN 0.602 nan 8.380 nan 0.000 0.492 243 I N 0.920 121.405 120.570 -0.142 0.000 4.154 243 I HA 0.373 4.543 4.170 -0.000 0.000 0.334 243 I C 1.192 177.261 176.117 -0.080 0.000 1.371 243 I CA -0.120 61.117 61.300 -0.104 0.000 1.110 243 I CB 0.113 38.070 38.000 -0.072 0.000 1.085 243 I HN 0.359 nan 8.210 nan 0.000 0.398 244 S N 2.677 118.336 115.700 -0.068 0.000 2.320 244 S HA 0.231 4.701 4.470 -0.000 0.000 0.180 244 S C 0.949 175.524 174.600 -0.042 0.000 1.145 244 S CA 0.190 58.373 58.200 -0.029 0.000 1.444 244 S CB -0.504 62.690 63.200 -0.010 0.000 0.843 244 S HN 0.619 nan 8.310 nan 0.000 0.406 245 R N -0.254 120.227 120.500 -0.032 0.000 2.771 245 R HA 0.666 5.006 4.340 -0.000 0.000 0.274 245 R C 1.144 177.428 176.300 -0.026 0.000 0.987 245 R CA -0.445 55.636 56.100 -0.032 0.000 0.908 245 R CB 0.965 31.277 30.300 0.020 0.000 1.213 245 R HN 0.372 nan 8.270 nan 0.000 0.468 246 G N 0.962 109.744 108.800 -0.030 0.000 2.446 246 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 246 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 246 G C 0.470 175.382 174.900 0.020 0.000 1.168 246 G CA 1.096 46.190 45.100 -0.009 0.000 0.771 246 G HN 0.722 nan 8.290 nan 0.000 0.551 247 D N 0.139 120.553 120.400 0.023 0.000 2.280 247 D HA -0.140 4.500 4.640 -0.000 0.000 0.206 247 D C 2.726 179.040 176.300 0.022 0.000 0.988 247 D CA 1.279 55.295 54.000 0.027 0.000 0.886 247 D CB -0.297 40.521 40.800 0.029 0.000 0.914 247 D HN 0.408 nan 8.370 nan 0.000 0.473 248 V N -2.162 117.765 119.914 0.021 0.000 3.041 248 V HA 0.033 4.153 4.120 -0.000 0.000 0.260 248 V C 0.868 176.968 176.094 0.009 0.000 1.105 248 V CA 0.177 62.479 62.300 0.004 0.000 1.125 248 V CB -0.288 31.534 31.823 -0.002 0.000 0.730 248 V HN -0.133 nan 8.190 nan 0.000 0.479 249 V N 2.562 122.515 119.914 0.065 0.000 2.427 249 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 249 V C 0.136 176.288 176.094 0.097 0.000 1.034 249 V CA -0.504 61.866 62.300 0.118 0.000 0.893 249 V CB 1.183 33.137 31.823 0.219 0.000 0.982 249 V HN 0.513 nan 8.190 nan 0.000 0.452 250 N N 3.776 122.544 118.700 0.113 0.000 2.439 250 N HA 0.138 4.878 4.740 -0.000 0.000 0.243 250 N C 0.899 176.500 175.510 0.152 0.000 1.088 250 N CA 0.213 53.331 53.050 0.113 0.000 0.940 250 N CB 1.249 39.796 38.487 0.100 0.000 1.180 250 N HN 0.683 nan 8.380 nan 0.000 0.505 251 Q N 1.721 121.597 119.800 0.127 0.000 2.167 251 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 251 Q C 0.359 176.457 176.000 0.164 0.000 0.970 251 Q CA 1.495 57.386 55.803 0.147 0.000 0.855 251 Q CB 0.305 29.132 28.738 0.148 0.000 0.911 251 Q HN 0.588 nan 8.270 nan 0.000 0.438 252 D N 0.392 120.868 120.400 0.126 0.000 2.117 252 D HA -0.140 4.499 4.640 -0.000 0.000 0.198 252 D C 1.165 177.543 176.300 0.130 0.000 0.982 252 D CA 1.143 55.199 54.000 0.094 0.000 0.828 252 D CB -0.122 40.703 40.800 0.042 0.000 0.967 252 D HN 0.160 nan 8.370 nan 0.000 0.464 253 D N -0.154 120.329 120.400 0.137 0.000 2.144 253 D HA -0.101 4.538 4.640 -0.000 0.000 0.199 253 D C 1.934 178.290 176.300 0.094 0.000 0.984 253 D CA 0.331 54.432 54.000 0.169 0.000 0.834 253 D CB -0.220 40.726 40.800 0.243 0.000 0.955 253 D HN 0.126 nan 8.370 nan 0.000 0.465 254 L N -0.367 120.849 121.223 -0.012 0.000 2.072 254 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 254 L C 2.117 178.873 176.870 -0.190 0.000 1.079 254 L CA 1.404 56.010 54.840 -0.390 0.000 0.752 254 L CB -0.823 41.041 42.059 -0.324 0.000 0.906 254 L HN 0.030 nan 8.230 nan 0.000 0.436 255 Y N 0.143 120.382 120.300 -0.101 0.000 2.151 255 Y HA -0.359 4.191 4.550 -0.000 0.000 0.284 255 Y C 2.760 178.617 175.900 -0.072 0.000 1.166 255 Y CA 2.333 60.397 58.100 -0.060 0.000 1.163 255 Y CB -0.244 38.206 38.460 -0.017 0.000 0.974 255 Y HN 0.418 nan 8.280 nan 0.000 0.511 256 Q N 0.482 120.347 119.800 0.108 0.000 2.050 256 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 256 Q C 2.361 178.311 176.000 -0.083 0.000 0.980 256 Q CA 2.160 57.990 55.803 0.045 0.000 0.840 256 Q CB -0.767 28.024 28.738 0.089 0.000 0.898 256 Q HN 0.537 nan 8.270 nan 0.000 0.424 257 A N 0.073 122.817 122.820 -0.126 0.000 1.883 257 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 257 A C 2.141 179.610 177.584 -0.190 0.000 1.186 257 A CA 1.645 53.586 52.037 -0.160 0.000 0.624 257 A CB -0.875 17.955 19.000 -0.283 0.000 0.822 257 A HN 0.451 nan 8.150 nan 0.000 0.444 258 L N -0.955 120.116 121.223 -0.253 0.000 2.093 258 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 258 L C 2.995 179.720 176.870 -0.242 0.000 1.085 258 L CA 1.021 55.720 54.840 -0.235 0.000 0.755 258 L CB -0.434 41.478 42.059 -0.245 0.000 0.904 258 L HN 0.425 nan 8.230 nan 0.000 0.435 259 A N -0.207 122.416 122.820 -0.328 0.000 1.930 259 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 259 A C 2.515 180.008 177.584 -0.152 0.000 1.176 259 A CA 1.508 53.370 52.037 -0.292 0.000 0.632 259 A CB -0.476 18.268 19.000 -0.427 0.000 0.819 259 A HN 0.475 nan 8.150 nan 0.000 0.445 260 S N -1.925 113.702 115.700 -0.121 0.000 2.395 260 S HA 0.341 4.811 4.470 -0.000 0.000 0.225 260 S C 1.505 176.066 174.600 -0.065 0.000 1.027 260 S CA 1.352 59.510 58.200 -0.070 0.000 0.965 260 S CB -0.252 62.919 63.200 -0.047 0.000 0.812 260 S HN 1.854 nan 8.310 nan 0.000 0.482 261 G N 0.914 109.666 108.800 -0.081 0.000 2.154 261 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.186 261 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.186 261 G C 0.623 175.482 174.900 -0.068 0.000 1.000 261 G CA 0.203 45.262 45.100 -0.069 0.000 0.664 261 G HN 0.493 nan 8.290 nan 0.000 0.513 262 K N -0.211 120.148 120.400 -0.069 0.000 2.097 262 K HA 0.158 4.478 4.320 -0.000 0.000 0.206 262 K C 1.435 177.994 176.600 -0.067 0.000 1.049 262 K CA 1.602 57.856 56.287 -0.055 0.000 0.933 262 K CB -0.016 32.467 32.500 -0.028 0.000 0.717 262 K HN 0.847 nan 8.250 nan 0.000 0.442 263 I N -5.192 115.323 120.570 -0.092 0.000 2.892 263 I HA 0.470 4.640 4.170 -0.000 0.000 0.306 263 I C 0.641 176.697 176.117 -0.101 0.000 1.078 263 I CA -0.883 60.359 61.300 -0.096 0.000 1.032 263 I CB 2.104 40.060 38.000 -0.073 0.000 1.229 263 I HN -0.210 nan 8.210 nan 0.000 0.435 264 A N 3.592 126.342 122.820 -0.115 0.000 1.855 264 A HA 0.602 4.922 4.320 -0.000 0.000 0.215 264 A C 1.165 178.735 177.584 -0.023 0.000 1.191 264 A CA 1.543 53.534 52.037 -0.077 0.000 0.613 264 A CB -0.524 18.376 19.000 -0.167 0.000 0.829 264 A HN 1.343 nan 8.150 nan 0.000 0.442 265 A N -3.014 119.798 122.820 -0.013 0.000 2.601 265 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 265 A C -0.780 176.835 177.584 0.052 0.000 1.075 265 A CA 0.048 52.093 52.037 0.014 0.000 0.671 265 A CB 0.300 19.326 19.000 0.044 0.000 1.277 265 A HN 1.788 nan 8.150 nan 0.000 0.417 266 A N -0.354 122.498 122.820 0.054 0.000 2.475 266 A HA 0.921 5.241 4.320 -0.000 0.000 0.301 266 A C -0.157 177.461 177.584 0.057 0.000 1.059 266 A CA -0.084 52.021 52.037 0.114 0.000 0.710 266 A CB 1.740 20.839 19.000 0.165 0.000 1.288 266 A HN 2.349 nan 8.150 nan 0.000 0.408 267 G N 0.444 109.258 108.800 0.023 0.000 2.643 267 G HA2 0.615 4.575 3.960 -0.000 0.000 0.305 267 G HA3 0.615 4.575 3.960 -0.000 0.000 0.305 267 G C -1.369 173.492 174.900 -0.065 0.000 1.387 267 G CA -0.453 44.634 45.100 -0.023 0.000 0.982 267 G HN 0.690 nan 8.290 nan 0.000 0.501 268 L N 1.677 122.872 121.223 -0.047 0.000 2.438 268 L HA 0.362 4.702 4.340 -0.000 0.000 0.270 268 L C -0.081 176.746 176.870 -0.071 0.000 0.972 268 L CA -0.723 54.080 54.840 -0.062 0.000 0.831 268 L CB 2.625 44.672 42.059 -0.020 0.000 1.273 268 L HN 0.641 nan 8.230 nan 0.000 0.405 269 D N 1.313 121.653 120.400 -0.101 0.000 2.367 269 D HA 0.110 4.750 4.640 -0.000 0.000 0.207 269 D C -0.097 176.083 176.300 -0.200 0.000 1.034 269 D CA 0.455 54.392 54.000 -0.106 0.000 0.861 269 D CB 0.784 41.533 40.800 -0.086 0.000 0.943 269 D HN 0.235 nan 8.370 nan 0.000 0.515 270 V N -1.426 118.358 119.914 -0.217 0.000 2.925 270 V HA 0.824 4.944 4.120 -0.000 0.000 0.311 270 V C -0.151 175.862 176.094 -0.135 0.000 1.104 270 V CA -0.545 61.586 62.300 -0.282 0.000 0.954 270 V CB 1.340 32.939 31.823 -0.372 0.000 1.022 270 V HN 0.101 nan 8.190 nan 0.000 0.427 271 T N -0.348 114.144 114.554 -0.104 0.000 2.804 271 T HA 0.721 5.071 4.350 -0.000 0.000 0.290 271 T C -0.420 174.255 174.700 -0.041 0.000 1.099 271 T CA -0.748 61.309 62.100 -0.071 0.000 1.011 271 T CB 1.926 70.737 68.868 -0.097 0.000 1.291 271 T HN 0.803 nan 8.240 nan 0.000 0.523 272 S N 2.914 118.589 115.700 -0.042 0.000 2.667 272 S HA 0.617 5.087 4.470 -0.000 0.000 0.304 272 S C -2.362 172.232 174.600 -0.011 0.000 1.135 272 S CA -0.785 57.410 58.200 -0.009 0.000 1.125 272 S CB 0.992 64.200 63.200 0.014 0.000 0.996 272 S HN 0.728 nan 8.310 nan 0.000 0.474 273 P HA 0.511 nan 4.420 nan 0.000 0.325 273 P C -1.101 176.206 177.300 0.011 0.000 1.298 273 P CA -0.762 62.350 63.100 0.020 0.000 0.771 273 P CB 0.959 32.681 31.700 0.037 0.000 1.389 274 E N 0.380 120.601 120.200 0.035 0.000 2.145 274 E HA 0.376 4.726 4.350 -0.000 0.000 0.262 274 E C -1.875 174.751 176.600 0.044 0.000 0.883 274 E CA -1.519 54.904 56.400 0.039 0.000 0.748 274 E CB 0.840 30.582 29.700 0.069 0.000 1.140 274 E HN 0.417 nan 8.360 nan 0.000 0.417 275 P HA 0.242 nan 4.420 nan 0.000 0.279 275 P C -0.319 176.988 177.300 0.010 0.000 1.252 275 P CA -0.657 62.457 63.100 0.024 0.000 0.811 275 P CB 1.159 32.876 31.700 0.028 0.000 1.035 276 L N 3.171 124.386 121.223 -0.013 0.000 2.455 276 L HA 0.124 4.463 4.340 -0.000 0.000 0.272 276 L C -1.615 175.267 176.870 0.019 0.000 1.174 276 L CA -1.481 53.339 54.840 -0.033 0.000 0.869 276 L CB 0.241 42.243 42.059 -0.096 0.000 1.130 276 L HN 0.335 nan 8.230 nan 0.000 0.474 277 P HA -0.041 nan 4.420 nan 0.000 0.262 277 P C 0.720 178.069 177.300 0.082 0.000 1.182 277 P CA -0.028 63.113 63.100 0.069 0.000 0.761 277 P CB 0.361 32.114 31.700 0.089 0.000 0.795 278 T N -1.287 113.302 114.554 0.059 0.000 3.025 278 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 278 T C 0.984 175.721 174.700 0.063 0.000 1.126 278 T CA 0.946 63.079 62.100 0.056 0.000 1.105 278 T CB -0.792 68.100 68.868 0.040 0.000 0.884 278 T HN 0.497 nan 8.240 nan 0.000 0.522 279 N N 0.376 119.114 118.700 0.064 0.000 2.251 279 N HA -0.027 4.713 4.740 -0.000 0.000 0.217 279 N C -0.033 175.503 175.510 0.043 0.000 1.124 279 N CA -0.475 52.601 53.050 0.043 0.000 0.843 279 N CB -0.753 37.745 38.487 0.017 0.000 1.024 279 N HN 0.501 nan 8.380 nan 0.000 0.501 280 H N 2.317 121.388 119.070 0.002 0.000 2.764 280 H HA 0.104 4.660 4.556 -0.000 0.000 0.341 280 H C -1.274 174.054 175.328 0.001 0.000 1.072 280 H CA -0.893 55.151 56.048 -0.006 0.000 1.444 280 H CB 1.567 31.333 29.762 0.008 0.000 1.458 280 H HN -0.030 nan 8.280 nan 0.000 0.572 281 P HA -0.223 nan 4.420 nan 0.000 0.217 281 P C 1.845 179.282 177.300 0.229 0.000 1.158 281 P CA 1.187 64.180 63.100 -0.178 0.000 0.887 281 P CB 0.230 31.545 31.700 -0.641 0.000 0.792 282 L N -1.985 119.503 121.223 0.442 0.000 2.265 282 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 282 L C 2.282 179.285 176.870 0.223 0.000 1.117 282 L CA 0.645 55.715 54.840 0.384 0.000 0.782 282 L CB -0.786 41.472 42.059 0.331 0.000 0.914 282 L HN -0.049 nan 8.230 nan 0.000 0.441 283 L N -0.429 120.919 121.223 0.208 0.000 2.551 283 L HA -0.075 4.265 4.340 -0.000 0.000 0.228 283 L C 2.372 179.301 176.870 0.099 0.000 1.153 283 L CA 1.637 56.550 54.840 0.122 0.000 0.851 283 L CB -0.825 41.299 42.059 0.109 0.000 0.959 283 L HN 0.351 nan 8.230 nan 0.000 0.451 284 T N -4.312 110.316 114.554 0.125 0.000 3.069 284 T HA 0.216 4.566 4.350 -0.000 0.000 0.252 284 T C 0.627 175.374 174.700 0.079 0.000 1.053 284 T CA -0.169 61.991 62.100 0.099 0.000 0.964 284 T CB -0.177 68.756 68.868 0.108 0.000 1.005 284 T HN 0.007 nan 8.240 nan 0.000 0.532 285 L N 1.424 122.690 121.223 0.071 0.000 2.312 285 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 285 L C 1.509 178.376 176.870 -0.005 0.000 1.070 285 L CA -0.804 54.038 54.840 0.002 0.000 0.805 285 L CB 1.602 43.633 42.059 -0.046 0.000 1.174 285 L HN -0.006 nan 8.230 nan 0.000 0.434 286 K N 1.650 122.035 120.400 -0.025 0.000 2.116 286 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 286 K C 1.283 177.863 176.600 -0.032 0.000 1.052 286 K CA 0.923 57.194 56.287 -0.026 0.000 0.952 286 K CB 0.188 32.669 32.500 -0.032 0.000 0.729 286 K HN 0.676 nan 8.250 nan 0.000 0.446 287 N N -0.105 118.571 118.700 -0.040 0.000 2.346 287 N HA -0.029 4.711 4.740 -0.000 0.000 0.225 287 N C -0.938 174.558 175.510 -0.023 0.000 1.144 287 N CA -0.163 52.867 53.050 -0.033 0.000 0.837 287 N CB -0.353 38.111 38.487 -0.039 0.000 1.069 287 N HN 0.020 nan 8.380 nan 0.000 0.487 288 C N 0.572 119.863 119.300 -0.015 0.000 2.431 288 C HA 0.643 5.103 4.460 -0.000 0.000 0.321 288 C C -0.776 174.218 174.990 0.007 0.000 1.202 288 C CA -0.465 58.554 59.018 0.002 0.000 1.398 288 C CB 0.501 28.247 27.740 0.010 0.000 2.047 288 C HN 0.145 nan 8.230 nan 0.000 0.465 289 V N 7.416 127.333 119.914 0.005 0.000 2.459 289 V HA 0.590 4.710 4.120 -0.000 0.000 0.295 289 V C -0.133 175.959 176.094 -0.003 0.000 1.029 289 V CA -0.305 61.994 62.300 -0.002 0.000 0.874 289 V CB 1.630 33.447 31.823 -0.010 0.000 0.985 289 V HN 0.784 nan 8.190 nan 0.000 0.438 290 I N 5.644 126.212 120.570 -0.003 0.000 2.499 290 I HA 0.483 4.653 4.170 -0.000 0.000 0.288 290 I C -0.828 175.284 176.117 -0.009 0.000 1.048 290 I CA -0.363 60.931 61.300 -0.009 0.000 1.062 290 I CB 1.947 39.942 38.000 -0.009 0.000 1.238 290 I HN 0.354 nan 8.210 nan 0.000 0.426 291 L N 7.195 128.410 121.223 -0.014 0.000 2.330 291 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 291 L C -2.164 174.710 176.870 0.008 0.000 1.013 291 L CA -1.692 53.147 54.840 -0.002 0.000 0.816 291 L CB 1.773 43.830 42.059 -0.003 0.000 1.287 291 L HN 0.357 nan 8.230 nan 0.000 0.435 292 P HA 0.058 nan 4.420 nan 0.000 0.225 292 P C -0.127 177.242 177.300 0.115 0.000 1.813 292 P CA -0.064 63.066 63.100 0.051 0.000 1.013 292 P CB -0.415 31.309 31.700 0.039 0.000 1.961 293 H N 1.646 120.708 119.070 -0.014 0.000 2.592 293 H HA -0.151 4.405 4.556 -0.000 0.000 0.323 293 H C 0.589 175.907 175.328 -0.016 0.000 1.117 293 H CA -0.215 55.824 56.048 -0.016 0.000 1.120 293 H CB -0.740 29.012 29.762 -0.017 0.000 1.561 293 H HN 0.428 nan 8.280 nan 0.000 0.409 294 I N -2.812 117.838 120.570 0.133 0.000 3.904 294 I HA 0.284 4.454 4.170 -0.000 0.000 0.333 294 I C 2.051 178.200 176.117 0.053 0.000 1.361 294 I CA 0.252 61.589 61.300 0.061 0.000 1.116 294 I CB 0.302 38.323 38.000 0.036 0.000 1.028 294 I HN 0.322 nan 8.210 nan 0.000 0.398 295 G N 2.383 111.242 108.800 0.097 0.000 2.556 295 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 295 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 295 G C 1.442 176.359 174.900 0.027 0.000 1.156 295 G CA 1.420 46.560 45.100 0.066 0.000 0.766 295 G HN 0.633 nan 8.290 nan 0.000 0.583 296 S N -0.595 115.111 115.700 0.009 0.000 2.561 296 S HA 0.656 5.126 4.470 -0.000 0.000 0.245 296 S C 0.716 175.305 174.600 -0.018 0.000 1.001 296 S CA 0.354 58.546 58.200 -0.012 0.000 1.002 296 S CB 0.773 63.956 63.200 -0.029 0.000 0.805 296 S HN 0.649 nan 8.310 nan 0.000 0.458 297 A N 2.378 125.194 122.820 -0.007 0.000 2.922 297 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 297 A C 0.541 178.132 177.584 0.011 0.000 1.588 297 A CA -0.285 51.750 52.037 -0.003 0.000 1.288 297 A CB -0.840 18.162 19.000 0.003 0.000 1.130 297 A HN 0.655 nan 8.150 nan 0.000 0.557 298 T N -2.754 111.807 114.554 0.012 0.000 2.916 298 T HA 0.364 4.714 4.350 -0.000 0.000 0.305 298 T C 0.748 175.479 174.700 0.052 0.000 1.119 298 T CA -0.481 61.642 62.100 0.038 0.000 1.008 298 T CB 1.003 69.889 68.868 0.031 0.000 1.129 298 T HN 0.488 nan 8.240 nan 0.000 0.480 299 H N 1.139 120.202 119.070 -0.012 0.000 2.319 299 H HA -0.155 4.401 4.556 0.000 0.000 0.297 299 H C 2.210 177.529 175.328 -0.014 0.000 1.097 299 H CA 2.364 58.404 56.048 -0.013 0.000 1.285 299 H CB 0.219 29.974 29.762 -0.011 0.000 1.368 299 H HN 0.635 nan 8.280 nan 0.000 0.495 300 R N 0.045 120.586 120.500 0.070 0.000 2.113 300 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 300 R C 2.606 178.882 176.300 -0.040 0.000 1.129 300 R CA 2.646 58.754 56.100 0.013 0.000 0.915 300 R CB -0.948 29.369 30.300 0.029 0.000 0.837 300 R HN 0.274 nan 8.270 nan 0.000 0.430 301 T N 1.101 115.637 114.554 -0.030 0.000 2.720 301 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 301 T C 1.852 176.511 174.700 -0.069 0.000 1.037 301 T CA 1.420 63.494 62.100 -0.042 0.000 1.144 301 T CB -0.174 68.677 68.868 -0.028 0.000 0.864 301 T HN 0.177 nan 8.240 nan 0.000 0.444 302 R N 1.191 121.638 120.500 -0.088 0.000 2.073 302 R HA 0.100 4.440 4.340 -0.000 0.000 0.229 302 R C 2.305 178.520 176.300 -0.143 0.000 1.120 302 R CA 0.774 56.809 56.100 -0.109 0.000 0.967 302 R CB -0.910 29.328 30.300 -0.104 0.000 0.862 302 R HN 0.343 nan 8.270 nan 0.000 0.436 303 N N 0.179 118.753 118.700 -0.210 0.000 2.104 303 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 303 N C 1.546 176.988 175.510 -0.114 0.000 1.024 303 N CA 1.739 54.669 53.050 -0.199 0.000 0.853 303 N CB -0.341 37.995 38.487 -0.252 0.000 1.008 303 N HN 0.175 nan 8.380 nan 0.000 0.424 304 T N 0.823 115.322 114.554 -0.092 0.000 2.857 304 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 304 T C 2.052 176.714 174.700 -0.064 0.000 1.048 304 T CA 0.739 62.800 62.100 -0.066 0.000 1.139 304 T CB -0.025 68.811 68.868 -0.053 0.000 0.874 304 T HN 0.189 nan 8.240 nan 0.000 0.455 305 M N 0.919 120.478 119.600 -0.069 0.000 2.080 305 M HA -0.117 4.363 4.480 -0.000 0.000 0.260 305 M C 2.721 178.986 176.300 -0.058 0.000 1.068 305 M CA 1.252 56.513 55.300 -0.065 0.000 1.109 305 M CB -0.475 32.085 32.600 -0.066 0.000 1.342 305 M HN 0.174 nan 8.290 nan 0.000 0.405 306 S N 0.600 116.260 115.700 -0.065 0.000 2.365 306 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 306 S C 1.752 176.325 174.600 -0.046 0.000 1.039 306 S CA 1.536 59.701 58.200 -0.058 0.000 1.033 306 S CB -0.328 62.827 63.200 -0.074 0.000 0.887 306 S HN 0.366 nan 8.310 nan 0.000 0.447 307 L N 1.220 122.413 121.223 -0.049 0.000 2.017 307 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 307 L C 2.139 178.991 176.870 -0.030 0.000 1.073 307 L CA 1.676 56.494 54.840 -0.037 0.000 0.745 307 L CB -0.908 41.129 42.059 -0.037 0.000 0.894 307 L HN 0.416 nan 8.230 nan 0.000 0.432 308 L N -0.041 121.160 121.223 -0.036 0.000 2.017 308 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 308 L C 2.550 179.409 176.870 -0.019 0.000 1.073 308 L CA 2.097 56.917 54.840 -0.033 0.000 0.745 308 L CB -1.078 40.950 42.059 -0.051 0.000 0.894 308 L HN 0.310 nan 8.230 nan 0.000 0.432 309 A N -0.529 122.280 122.820 -0.018 0.000 1.917 309 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 309 A C 2.448 180.034 177.584 0.005 0.000 1.182 309 A CA 2.185 54.222 52.037 0.001 0.000 0.633 309 A CB -1.244 17.755 19.000 -0.002 0.000 0.819 309 A HN 0.596 nan 8.150 nan 0.000 0.448 310 A N 0.062 122.879 122.820 -0.006 0.000 1.873 310 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 310 A C 1.946 179.532 177.584 0.002 0.000 1.186 310 A CA 1.726 53.761 52.037 -0.003 0.000 0.616 310 A CB -0.622 18.371 19.000 -0.011 0.000 0.823 310 A HN 0.557 nan 8.150 nan 0.000 0.442 311 N N 0.803 119.502 118.700 -0.002 0.000 2.120 311 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 311 N C 1.416 176.931 175.510 0.009 0.000 1.024 311 N CA 1.401 54.451 53.050 0.000 0.000 0.852 311 N CB -0.636 37.848 38.487 -0.005 0.000 1.003 311 N HN 0.448 nan 8.380 nan 0.000 0.424 312 N N 1.213 119.921 118.700 0.014 0.000 2.061 312 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 312 N C 1.855 177.384 175.510 0.031 0.000 1.030 312 N CA 0.583 53.650 53.050 0.028 0.000 0.856 312 N CB -0.602 37.910 38.487 0.042 0.000 1.023 312 N HN 0.200 nan 8.380 nan 0.000 0.424 313 L N 0.983 122.224 121.223 0.030 0.000 2.017 313 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 313 L C 2.129 179.016 176.870 0.028 0.000 1.073 313 L CA 1.184 56.044 54.840 0.034 0.000 0.745 313 L CB -0.407 41.672 42.059 0.034 0.000 0.894 313 L HN 0.123 nan 8.230 nan 0.000 0.432 314 L N -0.847 120.387 121.223 0.019 0.000 2.083 314 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 314 L C 2.633 179.509 176.870 0.011 0.000 1.083 314 L CA 1.129 55.976 54.840 0.013 0.000 0.752 314 L CB -0.854 41.209 42.059 0.007 0.000 0.899 314 L HN 0.383 nan 8.230 nan 0.000 0.433 315 A N 0.141 122.969 122.820 0.013 0.000 1.929 315 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 315 A C 2.397 179.990 177.584 0.016 0.000 1.176 315 A CA 1.423 53.467 52.037 0.012 0.000 0.628 315 A CB -1.049 17.959 19.000 0.014 0.000 0.816 315 A HN 0.423 nan 8.150 nan 0.000 0.444 316 G N 0.067 108.881 108.800 0.023 0.000 2.421 316 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 316 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 316 G C 1.520 176.435 174.900 0.026 0.000 1.171 316 G CA 1.071 46.188 45.100 0.027 0.000 0.775 316 G HN 0.430 nan 8.290 nan 0.000 0.543 317 L N -0.583 120.655 121.223 0.025 0.000 2.131 317 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 317 L C 2.889 179.757 176.870 -0.003 0.000 1.092 317 L CA 0.873 55.723 54.840 0.016 0.000 0.759 317 L CB -0.117 41.948 42.059 0.011 0.000 0.903 317 L HN 0.112 nan 8.230 nan 0.000 0.435 318 R N -0.422 120.077 120.500 -0.001 0.000 2.317 318 R HA 0.156 4.496 4.340 -0.000 0.000 0.208 318 R C 1.102 177.402 176.300 -0.001 0.000 0.914 318 R CA 0.536 56.632 56.100 -0.006 0.000 1.060 318 R CB 0.371 30.667 30.300 -0.006 0.000 1.015 318 R HN 0.341 nan 8.270 nan 0.000 0.498 319 G N 1.633 110.437 108.800 0.006 0.000 2.198 319 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 319 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 319 G C -0.314 174.591 174.900 0.007 0.000 1.042 319 G CA 0.241 45.345 45.100 0.008 0.000 0.791 319 G HN 0.390 nan 8.290 nan 0.000 0.502 320 E N -0.008 120.197 120.200 0.008 0.000 2.254 320 E HA 0.515 4.865 4.350 -0.000 0.000 0.258 320 E C -2.484 174.123 176.600 0.011 0.000 1.033 320 E CA -2.174 54.230 56.400 0.007 0.000 0.893 320 E CB 0.969 30.673 29.700 0.005 0.000 1.204 320 E HN 0.148 nan 8.360 nan 0.000 0.425 321 P HA 0.105 nan 4.420 nan 0.000 0.282 321 P C -0.880 176.429 177.300 0.016 0.000 1.262 321 P CA 0.259 63.367 63.100 0.013 0.000 0.773 321 P CB 0.424 32.130 31.700 0.011 0.000 0.879 322 M N 5.280 124.893 119.600 0.023 0.000 2.250 322 M HA 0.189 4.669 4.480 -0.000 0.000 0.344 322 M C -1.097 175.217 176.300 0.024 0.000 1.150 322 M CA -1.514 53.802 55.300 0.026 0.000 1.147 322 M CB 0.440 33.064 32.600 0.040 0.000 1.498 322 M HN 0.263 nan 8.290 nan 0.000 0.461 323 P HA -0.091 nan 4.420 nan 0.000 0.218 323 P C -0.009 177.294 177.300 0.005 0.000 1.148 323 P CA 1.066 64.169 63.100 0.004 0.000 0.822 323 P CB 0.325 32.021 31.700 -0.007 0.000 0.784 324 S N -0.724 114.990 115.700 0.023 0.000 2.488 324 S HA 0.162 4.632 4.470 -0.000 0.000 0.151 324 S C -0.820 173.880 174.600 0.165 0.000 1.401 324 S CA -0.615 57.605 58.200 0.034 0.000 1.221 324 S CB -0.223 62.924 63.200 -0.088 0.000 1.407 324 S HN -0.003 nan 8.310 nan 0.000 0.406 325 E N 2.020 122.325 120.200 0.176 0.000 2.250 325 E HA 0.572 4.922 4.350 -0.000 0.000 0.269 325 E C -1.017 175.692 176.600 0.182 0.000 1.018 325 E CA -0.772 55.732 56.400 0.173 0.000 0.873 325 E CB 0.925 30.674 29.700 0.082 0.000 1.134 325 E HN 0.410 nan 8.360 nan 0.000 0.403 326 L N 3.363 124.594 121.223 0.013 0.000 2.305 326 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 326 L C -0.382 176.420 176.870 -0.114 0.000 1.013 326 L CA -0.200 54.521 54.840 -0.199 0.000 0.819 326 L CB 1.084 42.832 42.059 -0.519 0.000 1.227 326 L HN 0.489 nan 8.230 nan 0.000 0.417 327 K N 0.000 120.348 120.400 -0.086 0.000 2.780 327 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 327 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 327 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543