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_C 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 0.000 176.869 176.870 -0.002 0.000 1.165 6 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 6 L CB 0.000 42.072 42.059 0.022 0.000 0.961 7 M N 1.908 121.489 119.600 -0.030 0.000 2.157 7 M HA 0.419 4.903 4.480 0.006 0.000 0.354 7 M C -0.176 176.221 176.300 0.162 0.000 1.170 7 M CA -0.386 54.909 55.300 -0.008 0.000 1.060 7 M CB 1.530 34.028 32.600 -0.170 0.000 1.615 7 M HN 0.392 nan 8.290 nan 0.000 0.460 8 K N 2.598 123.191 120.400 0.322 0.000 2.298 8 K HA 0.462 4.785 4.320 0.006 0.000 0.280 8 K C -1.323 175.390 176.600 0.188 0.000 1.032 8 K CA -0.184 56.225 56.287 0.203 0.000 0.958 8 K CB 0.830 33.423 32.500 0.155 0.000 0.978 8 K HN 0.494 nan 8.250 nan 0.000 0.472 9 V N 5.347 125.355 119.914 0.156 0.000 2.656 9 V HA 0.406 4.529 4.120 0.006 0.000 0.307 9 V C -0.994 175.220 176.094 0.200 0.000 1.051 9 V CA -0.892 61.499 62.300 0.151 0.000 0.893 9 V CB 1.425 33.306 31.823 0.095 0.000 0.999 9 V HN 0.659 nan 8.190 nan 0.000 0.426 10 F N 4.459 124.440 119.950 0.052 0.000 2.507 10 F HA 0.772 5.302 4.527 0.005 0.000 0.325 10 F C -0.540 175.296 175.800 0.059 0.000 1.116 10 F CA -0.539 57.495 58.000 0.055 0.000 0.930 10 F CB 1.818 40.845 39.000 0.045 0.000 1.146 10 F HN 0.263 nan 8.300 nan 0.000 0.447 11 V N 4.562 124.113 119.914 -0.604 0.000 2.409 11 V HA 0.182 4.306 4.120 0.006 0.000 0.291 11 V C 0.687 176.465 176.094 -0.527 0.000 1.020 11 V CA -0.195 61.885 62.300 -0.366 0.000 0.848 11 V CB 1.388 33.087 31.823 -0.207 0.000 0.990 11 V HN 0.891 nan 8.190 nan 0.000 0.430 12 T N 1.451 115.919 114.554 -0.143 0.000 3.160 12 T HA 0.214 4.567 4.350 0.006 0.000 0.257 12 T C 0.553 175.336 174.700 0.138 0.000 1.147 12 T CA 0.303 62.427 62.100 0.040 0.000 1.064 12 T CB 0.063 69.000 68.868 0.115 0.000 0.949 12 T HN 0.500 nan 8.240 nan 0.000 0.526 13 R N -0.161 120.396 120.500 0.095 0.000 2.728 13 R HA 0.437 4.781 4.340 0.006 0.000 0.274 13 R C -1.699 174.623 176.300 0.038 0.000 1.030 13 R CA -0.806 55.385 56.100 0.152 0.000 0.876 13 R CB 1.017 31.383 30.300 0.109 0.000 1.259 13 R HN 0.105 nan 8.270 nan 0.000 0.468 14 R N 3.078 123.589 120.500 0.018 0.000 2.288 14 R HA 0.317 4.660 4.340 0.006 0.000 0.330 14 R C -0.094 176.200 176.300 -0.010 0.000 1.069 14 R CA -0.161 55.927 56.100 -0.020 0.000 0.941 14 R CB -0.254 30.023 30.300 -0.038 0.000 0.998 14 R HN 0.566 nan 8.270 nan 0.000 0.452 15 I N 1.892 122.452 120.570 -0.016 0.000 2.676 15 I HA 0.577 4.750 4.170 0.006 0.000 0.309 15 I C -2.248 173.863 176.117 -0.011 0.000 0.990 15 I CA -3.198 58.094 61.300 -0.012 0.000 1.168 15 I CB 1.212 39.204 38.000 -0.013 0.000 1.343 15 I HN 0.390 nan 8.210 nan 0.000 0.482 16 P HA -0.053 nan 4.420 nan 0.000 0.267 16 P C 0.477 177.776 177.300 -0.002 0.000 1.195 16 P CA 0.332 63.432 63.100 0.001 0.000 0.773 16 P CB 0.628 32.331 31.700 0.004 0.000 0.837 17 A N 2.934 125.754 122.820 0.001 0.000 1.903 17 A HA -0.287 4.037 4.320 0.006 0.000 0.219 17 A C 1.982 179.564 177.584 -0.004 0.000 1.191 17 A CA 1.953 53.988 52.037 -0.003 0.000 0.638 17 A CB -1.228 17.771 19.000 -0.002 0.000 0.823 17 A HN 0.669 nan 8.150 nan 0.000 0.451 18 E N -1.155 119.045 120.200 -0.001 0.000 2.085 18 E HA -0.161 4.192 4.350 0.006 0.000 0.194 18 E C 2.133 178.731 176.600 -0.004 0.000 0.994 18 E CA 0.926 57.324 56.400 -0.003 0.000 0.801 18 E CB -0.340 29.360 29.700 -0.001 0.000 0.743 18 E HN 0.647 nan 8.360 nan 0.000 0.453 19 G N 0.719 109.517 108.800 -0.005 0.000 2.396 19 G HA2 -0.243 3.721 3.960 0.006 0.000 0.214 19 G HA3 -0.243 3.721 3.960 0.006 0.000 0.214 19 G C 1.514 176.410 174.900 -0.007 0.000 1.166 19 G CA 0.399 45.496 45.100 -0.005 0.000 0.793 19 G HN 0.086 nan 8.290 nan 0.000 0.533 20 R N -0.099 120.395 120.500 -0.010 0.000 2.091 20 R HA -0.077 4.266 4.340 0.006 0.000 0.238 20 R C 2.616 178.909 176.300 -0.011 0.000 1.136 20 R CA 1.559 57.651 56.100 -0.014 0.000 0.959 20 R CB -0.383 29.907 30.300 -0.017 0.000 0.856 20 R HN 0.262 nan 8.270 nan 0.000 0.437 21 V N 0.755 120.664 119.914 -0.009 0.000 2.295 21 V HA -0.232 3.892 4.120 0.006 0.000 0.246 21 V C 2.454 178.545 176.094 -0.005 0.000 1.049 21 V CA 1.907 64.203 62.300 -0.007 0.000 1.024 21 V CB -0.741 31.078 31.823 -0.007 0.000 0.648 21 V HN 0.544 nan 8.190 nan 0.000 0.447 22 A N -0.399 122.418 122.820 -0.004 0.000 1.948 22 A HA -0.209 4.114 4.320 0.006 0.000 0.220 22 A C 2.222 179.805 177.584 -0.000 0.000 1.177 22 A CA 1.972 54.007 52.037 -0.002 0.000 0.636 22 A CB -0.562 18.437 19.000 -0.002 0.000 0.815 22 A HN 0.517 nan 8.150 nan 0.000 0.449 23 L N -1.070 120.152 121.223 -0.001 0.000 2.056 23 L HA -0.153 4.190 4.340 0.006 0.000 0.207 23 L C 3.080 179.951 176.870 0.001 0.000 1.078 23 L CA 0.959 55.800 54.840 0.001 0.000 0.749 23 L CB -0.448 41.611 42.059 -0.001 0.000 0.901 23 L HN 0.432 nan 8.230 nan 0.000 0.433 24 A N -0.031 122.788 122.820 -0.002 0.000 1.933 24 A HA -0.195 4.128 4.320 0.006 0.000 0.218 24 A C 2.348 179.932 177.584 0.000 0.000 1.175 24 A CA 1.383 53.419 52.037 -0.002 0.000 0.628 24 A CB -0.438 18.559 19.000 -0.005 0.000 0.814 24 A HN 0.320 nan 8.150 nan 0.000 0.444 25 R N -0.291 120.208 120.500 -0.001 0.000 2.189 25 R HA 0.100 4.444 4.340 0.006 0.000 0.218 25 R C 0.916 177.217 176.300 0.001 0.000 1.074 25 R CA 0.459 56.559 56.100 -0.000 0.000 0.991 25 R CB -0.371 29.928 30.300 -0.001 0.000 0.883 25 R HN 0.436 nan 8.270 nan 0.000 0.457 26 A N 0.912 123.733 122.820 0.002 0.000 2.476 26 A HA 0.309 4.632 4.320 0.006 0.000 0.275 26 A C 1.203 178.789 177.584 0.003 0.000 1.133 26 A CA 0.358 52.397 52.037 0.003 0.000 0.797 26 A CB 0.349 19.352 19.000 0.005 0.000 1.081 26 A HN 0.382 nan 8.150 nan 0.000 0.510 27 A N 2.722 125.542 122.820 0.001 0.000 1.969 27 A HA -0.074 4.250 4.320 0.006 0.000 0.218 27 A C 1.413 178.997 177.584 0.000 0.000 1.169 27 A CA 1.474 53.511 52.037 0.001 0.000 0.635 27 A CB -0.252 18.748 19.000 -0.001 0.000 0.810 27 A HN 0.826 nan 8.150 nan 0.000 0.445 28 D N -1.188 119.210 120.400 -0.003 0.000 2.352 28 D HA 0.138 4.781 4.640 0.006 0.000 0.236 28 D C -0.014 176.282 176.300 -0.007 0.000 1.148 28 D CA -0.093 53.901 54.000 -0.009 0.000 0.844 28 D CB -0.882 39.907 40.800 -0.018 0.000 0.933 28 D HN 0.220 nan 8.370 nan 0.000 0.507 29 C N -0.242 119.062 119.300 0.007 0.000 2.898 29 C HA 0.573 5.037 4.460 0.006 0.000 0.304 29 C C -0.564 174.444 174.990 0.030 0.000 1.237 29 C CA -0.854 58.177 59.018 0.021 0.000 1.529 29 C CB 1.994 29.749 27.740 0.024 0.000 2.021 29 C HN 0.206 nan 8.230 nan 0.000 0.474 30 E N 1.060 121.289 120.200 0.048 0.000 2.145 30 E HA 0.556 4.909 4.350 0.006 0.000 0.262 30 E C -1.200 175.437 176.600 0.061 0.000 0.883 30 E CA -0.202 56.228 56.400 0.051 0.000 0.748 30 E CB 1.087 30.823 29.700 0.060 0.000 1.140 30 E HN 0.424 nan 8.360 nan 0.000 0.417 31 V N 4.847 124.787 119.914 0.043 0.000 2.385 31 V HA 0.281 4.405 4.120 0.006 0.000 0.269 31 V C 0.315 176.429 176.094 0.033 0.000 1.043 31 V CA -0.419 61.901 62.300 0.034 0.000 0.906 31 V CB 1.105 32.932 31.823 0.008 0.000 0.995 31 V HN 0.642 nan 8.190 nan 0.000 0.467 32 E N 4.211 124.445 120.200 0.056 0.000 2.191 32 E HA 0.532 4.885 4.350 0.006 0.000 0.274 32 E C -0.935 175.589 176.600 -0.128 0.000 0.948 32 E CA -0.539 55.901 56.400 0.066 0.000 0.802 32 E CB 1.875 31.715 29.700 0.232 0.000 1.137 32 E HN 0.736 nan 8.360 nan 0.000 0.397 33 Q N 3.892 123.600 119.800 -0.154 0.000 2.345 33 Q HA 0.132 4.476 4.340 0.006 0.000 0.275 33 Q C -1.574 174.344 176.000 -0.136 0.000 1.063 33 Q CA -0.780 54.845 55.803 -0.296 0.000 0.819 33 Q CB 1.414 30.056 28.738 -0.159 0.000 1.356 33 Q HN 0.727 nan 8.270 nan 0.000 0.418 34 W N 5.545 126.625 121.300 -0.366 0.000 2.290 34 W HA 0.160 4.822 4.660 0.004 0.000 0.408 34 W C -0.814 175.659 176.519 -0.077 0.000 0.966 34 W CA -0.066 57.213 57.345 -0.109 0.000 1.579 34 W CB 0.316 29.759 29.460 -0.028 0.000 1.662 34 W HN 0.753 nan 8.180 nan 0.000 0.341 35 D N 4.294 124.480 120.400 -0.358 0.000 2.489 35 D HA 0.105 4.749 4.640 0.006 0.000 0.237 35 D C -0.657 175.386 176.300 -0.429 0.000 1.212 35 D CA 0.872 54.689 54.000 -0.305 0.000 1.058 35 D CB 0.309 40.982 40.800 -0.213 0.000 1.098 35 D HN 0.141 nan 8.370 nan 0.000 0.509 36 S N 1.506 116.991 115.700 -0.358 0.000 2.565 36 S HA 0.158 4.632 4.470 0.006 0.000 0.274 36 S C -0.264 174.307 174.600 -0.049 0.000 1.144 36 S CA -0.750 57.294 58.200 -0.260 0.000 0.849 36 S CB 0.931 63.873 63.200 -0.430 0.000 1.103 36 S HN 0.350 nan 8.310 nan 0.000 0.455 37 D N 1.084 121.477 120.400 -0.011 0.000 2.349 37 D HA 0.102 4.746 4.640 0.006 0.000 0.215 37 D C 0.086 176.438 176.300 0.086 0.000 1.016 37 D CA 0.308 54.329 54.000 0.036 0.000 0.870 37 D CB 0.085 40.892 40.800 0.012 0.000 0.917 37 D HN 0.359 nan 8.370 nan 0.000 0.524 38 E N 2.111 122.388 120.200 0.127 0.000 2.331 38 E HA 0.254 4.608 4.350 0.006 0.000 0.272 38 E C -2.151 174.648 176.600 0.333 0.000 1.036 38 E CA -2.221 54.295 56.400 0.193 0.000 0.864 38 E CB 0.911 30.725 29.700 0.190 0.000 1.035 38 E HN 0.202 nan 8.360 nan 0.000 0.408 39 P HA 0.104 nan 4.420 nan 0.000 0.271 39 P C 0.126 177.458 177.300 0.054 0.000 1.216 39 P CA -0.094 63.085 63.100 0.131 0.000 0.776 39 P CB 0.709 32.446 31.700 0.062 0.000 0.881 40 I N 4.763 125.158 120.570 -0.292 0.000 2.471 40 I HA 0.173 4.347 4.170 0.006 0.000 0.286 40 I C -1.845 174.007 176.117 -0.441 0.000 1.079 40 I CA -2.566 58.192 61.300 -0.903 0.000 1.398 40 I CB 0.836 38.064 38.000 -1.288 0.000 1.403 40 I HN 0.230 nan 8.210 nan 0.000 0.530 41 P HA 0.059 nan 4.420 nan 0.000 0.269 41 P C 0.263 177.450 177.300 -0.188 0.000 1.209 41 P CA -0.189 62.801 63.100 -0.184 0.000 0.776 41 P CB 0.962 32.596 31.700 -0.110 0.000 0.876 42 A N 3.932 126.688 122.820 -0.107 0.000 1.903 42 A HA -0.276 4.048 4.320 0.006 0.000 0.219 42 A C 2.014 179.538 177.584 -0.101 0.000 1.191 42 A CA 2.064 54.048 52.037 -0.087 0.000 0.638 42 A CB -1.125 17.843 19.000 -0.053 0.000 0.823 42 A HN 0.614 nan 8.150 nan 0.000 0.451 43 K N -0.724 119.624 120.400 -0.087 0.000 2.074 43 K HA -0.182 4.142 4.320 0.006 0.000 0.209 43 K C 1.864 178.406 176.600 -0.097 0.000 1.048 43 K CA 1.537 57.779 56.287 -0.074 0.000 0.926 43 K CB -0.150 32.322 32.500 -0.047 0.000 0.713 43 K HN 0.464 nan 8.250 nan 0.000 0.444 44 E N 0.639 120.754 120.200 -0.143 0.000 2.170 44 E HA -0.095 4.259 4.350 0.006 0.000 0.191 44 E C 1.992 178.463 176.600 -0.215 0.000 0.981 44 E CA 0.426 56.728 56.400 -0.164 0.000 0.830 44 E CB -0.164 29.375 29.700 -0.269 0.000 0.775 44 E HN 0.131 nan 8.360 nan 0.000 0.470 45 L N 2.019 123.098 121.223 -0.240 0.000 2.046 45 L HA -0.159 4.184 4.340 0.006 0.000 0.208 45 L C 1.916 178.621 176.870 -0.275 0.000 1.077 45 L CA 1.823 56.516 54.840 -0.245 0.000 0.747 45 L CB -0.444 41.524 42.059 -0.151 0.000 0.896 45 L HN 0.033 nan 8.230 nan 0.000 0.432 46 E N -0.561 119.527 120.200 -0.187 0.000 2.058 46 E HA -0.260 4.094 4.350 0.006 0.000 0.194 46 E C 2.229 178.721 176.600 -0.181 0.000 0.997 46 E CA 1.641 57.946 56.400 -0.157 0.000 0.801 46 E CB -0.133 29.504 29.700 -0.105 0.000 0.746 46 E HN 0.528 nan 8.360 nan 0.000 0.450 47 R N -0.158 120.242 120.500 -0.166 0.000 2.148 47 R HA -0.060 4.283 4.340 0.006 0.000 0.227 47 R C 2.401 178.561 176.300 -0.234 0.000 1.103 47 R CA 0.934 56.948 56.100 -0.143 0.000 0.983 47 R CB -0.276 29.980 30.300 -0.074 0.000 0.874 47 R HN 0.168 nan 8.270 nan 0.000 0.451 48 G N 0.826 109.363 108.800 -0.439 0.000 2.394 48 G HA2 -0.182 3.782 3.960 0.006 0.000 0.214 48 G HA3 -0.182 3.782 3.960 0.006 0.000 0.214 48 G C 1.466 175.767 174.900 -0.998 0.000 1.176 48 G CA 0.873 45.384 45.100 -0.981 0.000 0.786 48 G HN 0.285 nan 8.290 nan 0.000 0.533 49 V N -1.166 118.338 119.914 -0.683 0.000 3.217 49 V HA 0.508 4.632 4.120 0.006 0.000 0.264 49 V C 1.617 177.588 176.094 -0.205 0.000 1.135 49 V CA -0.011 62.071 62.300 -0.363 0.000 1.142 49 V CB -1.176 30.516 31.823 -0.218 0.000 0.754 49 V HN 0.435 nan 8.190 nan 0.000 0.484 50 A N 1.466 124.168 122.820 -0.197 0.000 2.563 50 A HA 0.388 4.711 4.320 0.006 0.000 0.256 50 A C 1.716 179.238 177.584 -0.104 0.000 1.056 50 A CA 0.856 52.818 52.037 -0.126 0.000 0.775 50 A CB -1.331 17.607 19.000 -0.103 0.000 0.973 50 A HN 2.088 nan 8.150 nan 0.000 0.516 51 G N 1.285 110.018 108.800 -0.111 0.000 2.203 51 G HA2 0.104 4.067 3.960 0.006 0.000 0.263 51 G HA3 0.104 4.067 3.960 0.006 0.000 0.263 51 G C 0.514 175.299 174.900 -0.192 0.000 1.012 51 G CA 0.629 45.643 45.100 -0.143 0.000 0.749 51 G HN 2.234 nan 8.290 nan 0.000 0.512 52 A N -0.943 121.794 122.820 -0.138 0.000 2.363 52 A HA 0.691 5.015 4.320 0.006 0.000 0.270 52 A C 0.827 178.336 177.584 -0.126 0.000 1.121 52 A CA 0.512 52.505 52.037 -0.073 0.000 0.800 52 A CB 0.367 19.381 19.000 0.024 0.000 1.052 52 A HN 0.531 nan 8.150 nan 0.000 0.493 53 H N 1.410 120.504 119.070 0.040 0.000 2.502 53 H HA 0.276 4.835 4.556 0.006 0.000 0.283 53 H C 1.180 176.530 175.328 0.038 0.000 1.015 53 H CA 1.384 57.451 56.048 0.032 0.000 1.298 53 H CB 0.509 30.288 29.762 0.029 0.000 1.411 53 H HN 0.754 nan 8.280 nan 0.000 0.556 54 G N -0.194 108.698 108.800 0.154 0.000 2.706 54 G HA2 0.467 4.430 3.960 0.006 0.000 0.297 54 G HA3 0.467 4.430 3.960 0.006 0.000 0.297 54 G C -2.003 172.971 174.900 0.123 0.000 1.403 54 G CA -0.698 44.472 45.100 0.118 0.000 0.954 54 G HN 0.099 nan 8.290 nan 0.000 0.500 55 L N 1.652 122.940 121.223 0.108 0.000 2.376 55 L HA 0.723 5.066 4.340 0.006 0.000 0.275 55 L C -1.158 175.778 176.870 0.109 0.000 0.987 55 L CA -0.832 54.089 54.840 0.135 0.000 0.828 55 L CB 1.712 43.840 42.059 0.115 0.000 1.249 55 L HN 0.496 nan 8.230 nan 0.000 0.409 56 L N 6.380 127.665 121.223 0.104 0.000 2.262 56 L HA 0.607 4.950 4.340 0.006 0.000 0.288 56 L C -0.349 176.569 176.870 0.080 0.000 1.035 56 L CA -0.362 54.522 54.840 0.072 0.000 0.820 56 L CB 0.535 42.617 42.059 0.038 0.000 1.204 56 L HN 1.000 nan 8.230 nan 0.000 0.424 57 C N 2.959 122.315 119.300 0.093 0.000 2.822 57 C HA 0.809 5.273 4.460 0.006 0.000 0.341 57 C C -0.468 174.565 174.990 0.072 0.000 1.301 57 C CA -1.115 57.962 59.018 0.100 0.000 1.706 57 C CB 1.252 29.073 27.740 0.135 0.000 2.178 57 C HN 0.667 nan 8.230 nan 0.000 0.481 58 L N 0.619 121.859 121.223 0.029 0.000 2.323 58 L HA 0.538 4.881 4.340 0.006 0.000 0.265 58 L C 1.131 177.853 176.870 -0.246 0.000 1.012 58 L CA -0.533 54.264 54.840 -0.072 0.000 0.820 58 L CB 1.772 43.795 42.059 -0.060 0.000 1.334 58 L HN 0.905 nan 8.230 nan 0.000 0.427 59 L N -0.519 120.428 121.223 -0.459 0.000 2.349 59 L HA -0.062 4.282 4.340 0.006 0.000 0.220 59 L C 1.931 178.483 176.870 -0.529 0.000 1.130 59 L CA 1.795 56.111 54.840 -0.874 0.000 0.791 59 L CB -1.387 40.333 42.059 -0.566 0.000 0.918 59 L HN 0.709 nan 8.230 nan 0.000 0.444 60 S N -1.064 114.472 115.700 -0.274 0.000 2.387 60 S HA -0.070 4.404 4.470 0.006 0.000 0.226 60 S C 0.654 175.183 174.600 -0.117 0.000 1.026 60 S CA 0.378 58.490 58.200 -0.147 0.000 0.972 60 S CB -0.839 62.327 63.200 -0.056 0.000 0.814 60 S HN 0.558 nan 8.310 nan 0.000 0.477 61 D N 2.681 123.040 120.400 -0.068 0.000 2.338 61 D HA 0.096 4.740 4.640 0.006 0.000 0.255 61 D C -0.502 175.824 176.300 0.045 0.000 1.237 61 D CA 0.022 54.038 54.000 0.027 0.000 0.883 61 D CB 0.052 40.886 40.800 0.056 0.000 1.087 61 D HN 0.474 nan 8.370 nan 0.000 0.485 62 H N 1.722 120.838 119.070 0.075 0.000 3.224 62 H HA 0.105 4.663 4.556 0.003 0.000 0.265 62 H C 0.075 175.416 175.328 0.022 0.000 1.461 62 H CA -0.235 55.853 56.048 0.067 0.000 1.509 62 H CB 0.321 30.105 29.762 0.036 0.000 1.686 62 H HN 0.104 nan 8.280 nan 0.000 0.514 63 V N 5.962 125.911 119.914 0.059 0.000 2.302 63 V HA -0.061 4.063 4.120 0.006 0.000 0.244 63 V C 0.749 176.838 176.094 -0.008 0.000 1.160 63 V CA -0.035 62.270 62.300 0.008 0.000 1.127 63 V CB -0.526 31.278 31.823 -0.032 0.000 1.253 63 V HN 0.722 nan 8.190 nan 0.000 0.496 64 D N 3.182 123.589 120.400 0.013 0.000 2.595 64 D HA 0.171 4.815 4.640 0.006 0.000 0.268 64 D C 1.203 177.495 176.300 -0.014 0.000 1.181 64 D CA -0.853 53.148 54.000 0.001 0.000 1.085 64 D CB 1.047 41.856 40.800 0.016 0.000 1.186 64 D HN 0.069 nan 8.370 nan 0.000 0.621 65 K N -0.437 119.954 120.400 -0.015 0.000 2.103 65 K HA -0.134 4.189 4.320 0.006 0.000 0.207 65 K C 2.178 178.764 176.600 -0.024 0.000 1.048 65 K CA 0.982 57.257 56.287 -0.020 0.000 0.930 65 K CB 0.048 32.538 32.500 -0.018 0.000 0.716 65 K HN 0.268 nan 8.250 nan 0.000 0.444 66 R N 0.119 120.605 120.500 -0.023 0.000 2.091 66 R HA -0.125 4.219 4.340 0.006 0.000 0.238 66 R C 2.328 178.606 176.300 -0.037 0.000 1.136 66 R CA 1.699 57.782 56.100 -0.029 0.000 0.959 66 R CB -0.305 29.978 30.300 -0.028 0.000 0.856 66 R HN 0.228 nan 8.270 nan 0.000 0.437 67 I N 0.478 121.027 120.570 -0.035 0.000 2.406 67 I HA -0.215 3.959 4.170 0.006 0.000 0.249 67 I C 2.104 178.191 176.117 -0.049 0.000 1.122 67 I CA 0.915 62.186 61.300 -0.047 0.000 1.431 67 I CB -0.065 37.913 38.000 -0.038 0.000 1.087 67 I HN 0.098 nan 8.210 nan 0.000 0.424 68 L N 0.110 121.311 121.223 -0.038 0.000 2.042 68 L HA -0.250 4.093 4.340 0.006 0.000 0.210 68 L C 2.106 178.952 176.870 -0.040 0.000 1.076 68 L CA 1.238 56.056 54.840 -0.036 0.000 0.749 68 L CB -0.734 41.307 42.059 -0.030 0.000 0.893 68 L HN 0.260 nan 8.230 nan 0.000 0.432 69 D N 0.230 120.607 120.400 -0.038 0.000 2.117 69 D HA -0.165 4.479 4.640 0.006 0.000 0.197 69 D C 2.235 178.506 176.300 -0.048 0.000 0.987 69 D CA 1.555 55.532 54.000 -0.038 0.000 0.829 69 D CB -0.028 40.752 40.800 -0.033 0.000 0.961 69 D HN 0.301 nan 8.370 nan 0.000 0.460 70 A N 0.738 123.524 122.820 -0.056 0.000 1.972 70 A HA -0.059 4.265 4.320 0.006 0.000 0.219 70 A C 2.248 179.783 177.584 -0.082 0.000 1.169 70 A CA 2.190 54.185 52.037 -0.071 0.000 0.635 70 A CB -0.535 18.414 19.000 -0.085 0.000 0.810 70 A HN 0.251 nan 8.150 nan 0.000 0.446 71 A N -1.435 121.337 122.820 -0.080 0.000 1.840 71 A HA 0.430 4.754 4.320 0.006 0.000 0.214 71 A C 1.798 179.332 177.584 -0.082 0.000 1.198 71 A CA 1.882 53.866 52.037 -0.087 0.000 0.608 71 A CB -1.088 17.867 19.000 -0.075 0.000 0.839 71 A HN 2.174 nan 8.150 nan 0.000 0.443 72 G N -3.025 105.736 108.800 -0.065 0.000 2.526 72 G HA2 0.267 4.231 3.960 0.006 0.000 0.250 72 G HA3 0.267 4.231 3.960 0.006 0.000 0.250 72 G C 0.921 175.789 174.900 -0.054 0.000 1.289 72 G CA 0.586 45.651 45.100 -0.058 0.000 0.947 72 G HN 1.425 nan 8.290 nan 0.000 0.517 73 A N -0.462 122.331 122.820 -0.045 0.000 1.908 73 A HA -0.106 4.217 4.320 0.006 0.000 0.218 73 A C 2.239 179.804 177.584 -0.033 0.000 1.181 73 A CA 2.503 54.523 52.037 -0.029 0.000 0.627 73 A CB -0.677 18.314 19.000 -0.016 0.000 0.818 73 A HN 0.875 nan 8.150 nan 0.000 0.445 74 N N -0.416 118.231 118.700 -0.088 0.000 2.184 74 N HA -0.144 4.599 4.740 0.006 0.000 0.190 74 N C 0.541 176.006 175.510 -0.075 0.000 1.011 74 N CA 0.668 53.615 53.050 -0.171 0.000 0.867 74 N CB -0.697 37.461 38.487 -0.548 0.000 0.993 74 N HN 0.445 nan 8.380 nan 0.000 0.433 75 L N 2.113 123.300 121.223 -0.060 0.000 2.500 75 L HA -0.010 4.333 4.340 0.006 0.000 0.272 75 L C 1.108 177.999 176.870 0.035 0.000 1.149 75 L CA 0.604 55.440 54.840 -0.007 0.000 0.897 75 L CB 0.524 42.572 42.059 -0.020 0.000 1.178 75 L HN -0.121 nan 8.230 nan 0.000 0.473 76 K N 3.586 124.028 120.400 0.070 0.000 2.387 76 K HA 0.297 4.620 4.320 0.006 0.000 0.197 76 K C -0.540 176.089 176.600 0.048 0.000 1.127 76 K CA 0.315 56.641 56.287 0.064 0.000 0.950 76 K CB 0.872 33.423 32.500 0.086 0.000 1.017 76 K HN 0.401 nan 8.250 nan 0.000 0.519 77 V N 1.755 121.702 119.914 0.055 0.000 2.760 77 V HA 0.473 4.596 4.120 0.006 0.000 0.309 77 V C -1.643 174.479 176.094 0.047 0.000 1.077 77 V CA -0.898 61.430 62.300 0.047 0.000 0.910 77 V CB 1.973 33.827 31.823 0.051 0.000 1.008 77 V HN 0.044 nan 8.190 nan 0.000 0.424 78 I N 5.505 126.097 120.570 0.037 0.000 2.390 78 I HA 0.381 4.555 4.170 0.006 0.000 0.283 78 I C 0.049 176.197 176.117 0.052 0.000 1.016 78 I CA -0.131 61.193 61.300 0.040 0.000 1.151 78 I CB 1.783 39.790 38.000 0.013 0.000 1.293 78 I HN 0.599 nan 8.210 nan 0.000 0.458 79 S N 4.697 120.437 115.700 0.066 0.000 2.420 79 S HA 0.306 4.779 4.470 0.006 0.000 0.313 79 S C -0.158 174.496 174.600 0.091 0.000 1.079 79 S CA -0.287 57.959 58.200 0.077 0.000 1.104 79 S CB 0.682 63.921 63.200 0.065 0.000 0.969 79 S HN 0.602 nan 8.310 nan 0.000 0.471 80 T N 4.997 119.623 114.554 0.119 0.000 2.837 80 T HA 0.342 4.696 4.350 0.006 0.000 0.285 80 T C 0.328 175.094 174.700 0.110 0.000 0.984 80 T CA -0.542 61.647 62.100 0.149 0.000 1.049 80 T CB 0.514 69.543 68.868 0.267 0.000 0.947 80 T HN 0.774 nan 8.240 nan 0.000 0.472 81 M N 5.433 125.069 119.600 0.060 0.000 3.690 81 M HA 0.285 4.768 4.480 0.006 0.000 0.209 81 M C -0.709 175.590 176.300 -0.002 0.000 1.403 81 M CA -0.083 55.229 55.300 0.020 0.000 1.621 81 M CB -1.163 31.436 32.600 -0.003 0.000 1.056 81 M HN 0.712 nan 8.290 nan 0.000 0.593 82 S N -0.798 114.926 115.700 0.040 0.000 2.578 82 S HA 0.232 4.705 4.470 0.006 0.000 0.272 82 S C -0.268 174.406 174.600 0.124 0.000 1.145 82 S CA -0.894 57.325 58.200 0.032 0.000 0.835 82 S CB 1.586 64.772 63.200 -0.023 0.000 1.104 82 S HN 0.154 nan 8.310 nan 0.000 0.458 83 V N 1.339 121.318 119.914 0.108 0.000 2.599 83 V HA 0.326 4.450 4.120 0.006 0.000 0.245 83 V C 1.254 177.496 176.094 0.247 0.000 1.046 83 V CA 1.764 64.188 62.300 0.208 0.000 1.065 83 V CB -0.631 31.254 31.823 0.103 0.000 0.703 83 V HN 1.204 nan 8.190 nan 0.000 0.464 84 G N -0.509 108.378 108.800 0.145 0.000 2.483 84 G HA2 0.379 4.342 3.960 0.006 0.000 0.248 84 G HA3 0.379 4.342 3.960 0.006 0.000 0.248 84 G C -0.031 174.978 174.900 0.181 0.000 1.248 84 G CA 0.076 45.253 45.100 0.129 0.000 0.838 84 G HN 0.393 nan 8.290 nan 0.000 0.566 85 I N 0.151 120.817 120.570 0.161 0.000 4.541 85 I HA 0.112 4.285 4.170 0.006 0.000 0.337 85 I C 1.502 177.665 176.117 0.077 0.000 1.338 85 I CA -0.055 61.327 61.300 0.137 0.000 1.244 85 I CB 0.390 38.371 38.000 -0.032 0.000 1.417 85 I HN 0.600 nan 8.210 nan 0.000 0.501 86 D N 0.905 121.384 120.400 0.133 0.000 2.309 86 D HA -0.283 4.361 4.640 0.006 0.000 0.212 86 D C 1.629 177.978 176.300 0.083 0.000 0.968 86 D CA 1.344 55.392 54.000 0.081 0.000 0.882 86 D CB -0.549 40.303 40.800 0.086 0.000 0.918 86 D HN 0.578 nan 8.370 nan 0.000 0.503 87 H N 0.189 119.225 119.070 -0.057 0.000 2.548 87 H HA 0.177 4.737 4.556 0.007 0.000 0.268 87 H C 0.662 175.952 175.328 -0.062 0.000 0.975 87 H CA -0.191 55.780 56.048 -0.129 0.000 1.195 87 H CB -0.394 29.203 29.762 -0.275 0.000 1.397 87 H HN 0.126 nan 8.280 nan 0.000 0.572 88 L N 1.615 122.513 121.223 -0.542 0.000 2.292 88 L HA 0.446 4.789 4.340 0.006 0.000 0.284 88 L C 0.379 177.154 176.870 -0.159 0.000 1.065 88 L CA -0.820 53.796 54.840 -0.374 0.000 0.806 88 L CB 1.489 43.303 42.059 -0.409 0.000 1.175 88 L HN 0.126 nan 8.230 nan 0.000 0.431 89 A N 4.135 126.896 122.820 -0.098 0.000 2.915 89 A HA 0.335 4.659 4.320 0.006 0.000 0.292 89 A C 1.006 178.554 177.584 -0.060 0.000 1.632 89 A CA -0.428 51.576 52.037 -0.055 0.000 1.337 89 A CB -0.340 18.642 19.000 -0.031 0.000 1.111 89 A HN 0.784 nan 8.150 nan 0.000 0.569 90 L N 1.368 122.551 121.223 -0.067 0.000 2.042 90 L HA -0.204 4.140 4.340 0.006 0.000 0.210 90 L C 2.478 179.320 176.870 -0.045 0.000 1.076 90 L CA 1.927 56.728 54.840 -0.065 0.000 0.749 90 L CB -0.764 41.253 42.059 -0.071 0.000 0.893 90 L HN 0.745 nan 8.230 nan 0.000 0.432 91 D N 0.290 120.669 120.400 -0.035 0.000 2.116 91 D HA -0.303 4.341 4.640 0.006 0.000 0.193 91 D C 1.949 178.234 176.300 -0.025 0.000 0.998 91 D CA 1.872 55.856 54.000 -0.026 0.000 0.836 91 D CB -0.286 40.502 40.800 -0.020 0.000 0.951 91 D HN 0.464 nan 8.370 nan 0.000 0.449 92 E N 0.157 120.342 120.200 -0.026 0.000 2.230 92 E HA 0.056 4.410 4.350 0.006 0.000 0.192 92 E C 2.347 178.932 176.600 -0.025 0.000 0.987 92 E CA 0.219 56.605 56.400 -0.023 0.000 0.841 92 E CB -0.212 29.474 29.700 -0.022 0.000 0.783 92 E HN 0.396 nan 8.360 nan 0.000 0.481 93 I N 0.589 121.140 120.570 -0.032 0.000 2.179 93 I HA -0.264 3.910 4.170 0.006 0.000 0.242 93 I C 2.481 178.583 176.117 -0.025 0.000 1.088 93 I CA 1.194 62.475 61.300 -0.031 0.000 1.357 93 I CB -0.245 37.729 38.000 -0.043 0.000 1.051 93 I HN 0.091 nan 8.210 nan 0.000 0.409 94 K N 1.338 121.722 120.400 -0.027 0.000 2.097 94 K HA -0.244 4.079 4.320 0.006 0.000 0.206 94 K C 2.233 178.823 176.600 -0.016 0.000 1.049 94 K CA 1.452 57.726 56.287 -0.021 0.000 0.933 94 K CB -0.047 32.438 32.500 -0.024 0.000 0.717 94 K HN 0.118 nan 8.250 nan 0.000 0.442 95 K N 0.536 120.927 120.400 -0.016 0.000 2.147 95 K HA -0.126 4.197 4.320 0.006 0.000 0.205 95 K C 1.482 178.076 176.600 -0.011 0.000 1.049 95 K CA 1.221 57.500 56.287 -0.013 0.000 0.936 95 K CB 0.143 32.635 32.500 -0.014 0.000 0.722 95 K HN 0.158 nan 8.250 nan 0.000 0.446 96 R N -0.982 119.512 120.500 -0.011 0.000 2.334 96 R HA 0.085 4.428 4.340 0.006 0.000 0.216 96 R C 0.653 176.951 176.300 -0.004 0.000 0.905 96 R CA 0.541 56.636 56.100 -0.008 0.000 1.064 96 R CB 0.694 30.987 30.300 -0.011 0.000 1.046 96 R HN 0.327 nan 8.270 nan 0.000 0.508 97 G N 2.309 111.107 108.800 -0.005 0.000 2.221 97 G HA2 -0.272 3.691 3.960 0.006 0.000 0.265 97 G HA3 -0.272 3.691 3.960 0.006 0.000 0.265 97 G C 0.062 174.964 174.900 0.003 0.000 1.041 97 G CA 0.007 45.106 45.100 -0.001 0.000 0.807 97 G HN 0.262 nan 8.290 nan 0.000 0.502 98 I N 0.146 120.716 120.570 -0.001 0.000 2.365 98 I HA 0.353 4.526 4.170 0.006 0.000 0.291 98 I C 1.140 177.258 176.117 0.002 0.000 1.004 98 I CA -0.763 60.539 61.300 0.003 0.000 1.311 98 I CB 0.881 38.880 38.000 -0.001 0.000 1.401 98 I HN 0.076 nan 8.210 nan 0.000 0.491 99 R N 4.530 125.037 120.500 0.011 0.000 2.441 99 R HA 0.565 4.909 4.340 0.006 0.000 0.284 99 R C -1.027 175.282 176.300 0.015 0.000 1.070 99 R CA -0.568 55.540 56.100 0.013 0.000 1.047 99 R CB 1.281 31.594 30.300 0.023 0.000 1.016 99 R HN 0.340 nan 8.270 nan 0.000 0.477 100 V N 1.787 121.707 119.914 0.011 0.000 2.487 100 V HA 0.528 4.652 4.120 0.006 0.000 0.298 100 V C 0.262 176.393 176.094 0.060 0.000 1.028 100 V CA -0.673 61.635 62.300 0.012 0.000 0.860 100 V CB 1.954 33.754 31.823 -0.039 0.000 0.991 100 V HN 0.966 nan 8.190 nan 0.000 0.427 101 G N 3.482 112.344 108.800 0.103 0.000 2.432 101 G HA2 0.759 4.723 3.960 0.006 0.000 0.331 101 G HA3 0.759 4.723 3.960 0.006 0.000 0.331 101 G C -1.427 173.639 174.900 0.276 0.000 1.170 101 G CA -0.410 44.803 45.100 0.188 0.000 0.943 101 G HN 0.787 nan 8.290 nan 0.000 0.483 102 Y N -1.704 118.608 120.300 0.022 0.000 2.829 102 Y HA 0.783 5.335 4.550 0.003 0.000 0.322 102 Y C -0.204 175.707 175.900 0.018 0.000 1.357 102 Y CA -1.609 56.507 58.100 0.027 0.000 1.081 102 Y CB 1.122 39.602 38.460 0.034 0.000 1.339 102 Y HN 0.647 nan 8.280 nan 0.000 0.469 103 T N 0.281 114.738 114.554 -0.161 0.000 3.401 103 T HA 0.511 4.864 4.350 0.006 0.000 0.341 103 T C -3.003 171.541 174.700 -0.260 0.000 1.674 103 T CA -1.573 60.392 62.100 -0.225 0.000 1.600 103 T CB 0.518 69.337 68.868 -0.082 0.000 0.974 103 T HN 0.561 nan 8.240 nan 0.000 0.672 104 P HA 0.403 nan 4.420 nan 0.000 0.293 104 P C 0.058 177.259 177.300 -0.165 0.000 1.304 104 P CA 0.151 63.095 63.100 -0.259 0.000 0.767 104 P CB 0.888 32.396 31.700 -0.319 0.000 1.247 105 D N -2.143 118.204 120.400 -0.090 0.000 4.241 105 D HA -0.211 4.433 4.640 0.006 0.000 0.223 105 D C 1.773 178.042 176.300 -0.052 0.000 1.238 105 D CA 1.931 55.894 54.000 -0.061 0.000 2.331 105 D CB -2.029 38.731 40.800 -0.067 0.000 1.209 105 D HN 0.144 nan 8.370 nan 0.000 0.407 106 V N 0.828 120.703 119.914 -0.065 0.000 2.495 106 V HA -0.255 3.868 4.120 0.006 0.000 0.260 106 V C 2.044 178.116 176.094 -0.037 0.000 1.097 106 V CA 2.568 64.838 62.300 -0.050 0.000 1.105 106 V CB -0.561 31.226 31.823 -0.060 0.000 0.678 106 V HN 0.393 nan 8.190 nan 0.000 0.469 107 L N -4.305 116.896 121.223 -0.037 0.000 2.959 107 L HA 0.355 4.699 4.340 0.006 0.000 0.259 107 L C 1.579 178.440 176.870 -0.016 0.000 1.185 107 L CA 0.522 55.347 54.840 -0.025 0.000 0.998 107 L CB -0.784 41.260 42.059 -0.025 0.000 1.337 107 L HN -0.083 nan 8.230 nan 0.000 0.555 108 T N 0.105 114.649 114.554 -0.017 0.000 2.652 108 T HA -0.150 4.203 4.350 0.006 0.000 0.267 108 T C 1.311 176.005 174.700 -0.009 0.000 1.039 108 T CA 2.198 64.292 62.100 -0.010 0.000 1.153 108 T CB -0.192 68.671 68.868 -0.009 0.000 0.863 108 T HN 0.420 nan 8.240 nan 0.000 0.428 109 D N 0.915 121.310 120.400 -0.008 0.000 2.084 109 D HA -0.057 4.587 4.640 0.006 0.000 0.196 109 D C 2.416 178.711 176.300 -0.008 0.000 0.985 109 D CA 1.308 55.304 54.000 -0.006 0.000 0.826 109 D CB -0.844 39.955 40.800 -0.003 0.000 0.978 109 D HN 0.319 nan 8.370 nan 0.000 0.456 110 T N 0.406 114.955 114.554 -0.009 0.000 2.759 110 T HA -0.121 4.233 4.350 0.006 0.000 0.269 110 T C 1.969 176.662 174.700 -0.012 0.000 1.042 110 T CA 1.795 63.889 62.100 -0.010 0.000 1.140 110 T CB -0.461 68.399 68.868 -0.013 0.000 0.864 110 T HN 0.176 nan 8.240 nan 0.000 0.455 111 T N 1.723 116.271 114.554 -0.010 0.000 2.896 111 T HA 0.154 4.508 4.350 0.006 0.000 0.263 111 T C 2.478 177.167 174.700 -0.018 0.000 1.050 111 T CA 0.838 62.934 62.100 -0.007 0.000 1.140 111 T CB -0.484 68.387 68.868 0.004 0.000 0.877 111 T HN 0.418 nan 8.240 nan 0.000 0.457 112 A N 1.619 124.426 122.820 -0.021 0.000 1.940 112 A HA -0.177 4.146 4.320 0.006 0.000 0.219 112 A C 2.211 179.773 177.584 -0.037 0.000 1.176 112 A CA 1.877 53.894 52.037 -0.033 0.000 0.631 112 A CB -0.616 18.367 19.000 -0.029 0.000 0.814 112 A HN 0.576 nan 8.150 nan 0.000 0.446 113 E N -0.777 119.409 120.200 -0.024 0.000 2.077 113 E HA -0.187 4.166 4.350 0.006 0.000 0.193 113 E C 1.936 178.517 176.600 -0.032 0.000 0.989 113 E CA 1.262 57.649 56.400 -0.020 0.000 0.800 113 E CB -0.174 29.521 29.700 -0.009 0.000 0.746 113 E HN 0.530 nan 8.360 nan 0.000 0.452 114 L N 0.369 121.573 121.223 -0.031 0.000 2.093 114 L HA -0.091 4.252 4.340 0.006 0.000 0.208 114 L C 2.232 179.069 176.870 -0.055 0.000 1.085 114 L CA 1.753 56.572 54.840 -0.036 0.000 0.755 114 L CB -0.324 41.720 42.059 -0.024 0.000 0.904 114 L HN 0.135 nan 8.230 nan 0.000 0.435 115 A N -1.034 121.749 122.820 -0.062 0.000 1.908 115 A HA -0.170 4.153 4.320 0.006 0.000 0.218 115 A C 2.210 179.727 177.584 -0.112 0.000 1.181 115 A CA 2.107 54.093 52.037 -0.085 0.000 0.627 115 A CB -1.078 17.873 19.000 -0.082 0.000 0.818 115 A HN 0.296 nan 8.150 nan 0.000 0.445 116 V N -0.184 119.660 119.914 -0.117 0.000 2.358 116 V HA -0.208 3.916 4.120 0.006 0.000 0.246 116 V C 2.751 178.749 176.094 -0.160 0.000 1.047 116 V CA 2.172 64.369 62.300 -0.171 0.000 1.035 116 V CB -0.939 30.790 31.823 -0.158 0.000 0.658 116 V HN 0.550 nan 8.190 nan 0.000 0.452 117 S N 0.319 115.959 115.700 -0.100 0.000 2.359 117 S HA -0.229 4.245 4.470 0.006 0.000 0.223 117 S C 1.914 176.465 174.600 -0.083 0.000 1.039 117 S CA 1.997 60.152 58.200 -0.076 0.000 1.042 117 S CB -0.523 62.649 63.200 -0.047 0.000 0.915 117 S HN 0.426 nan 8.310 nan 0.000 0.439 118 L N 1.796 122.970 121.223 -0.081 0.000 1.970 118 L HA -0.054 4.289 4.340 0.006 0.000 0.212 118 L C 2.151 178.969 176.870 -0.086 0.000 1.071 118 L CA 1.598 56.393 54.840 -0.074 0.000 0.751 118 L CB -1.160 40.854 42.059 -0.075 0.000 0.889 118 L HN 0.290 nan 8.230 nan 0.000 0.432 119 L N -0.612 120.541 121.223 -0.118 0.000 1.997 119 L HA -0.266 4.077 4.340 0.006 0.000 0.216 119 L C 2.434 179.216 176.870 -0.146 0.000 1.074 119 L CA 2.068 56.825 54.840 -0.139 0.000 0.763 119 L CB -0.852 41.071 42.059 -0.226 0.000 0.890 119 L HN 0.344 nan 8.230 nan 0.000 0.434 120 L N -1.699 119.414 121.223 -0.184 0.000 2.093 120 L HA -0.189 4.155 4.340 0.006 0.000 0.208 120 L C 2.435 179.251 176.870 -0.089 0.000 1.085 120 L CA 1.686 56.425 54.840 -0.168 0.000 0.755 120 L CB -0.699 41.255 42.059 -0.175 0.000 0.904 120 L HN 0.337 nan 8.230 nan 0.000 0.435 121 T N -1.503 113.007 114.554 -0.074 0.000 3.023 121 T HA -0.095 4.258 4.350 0.006 0.000 0.266 121 T C 1.752 176.425 174.700 -0.044 0.000 1.093 121 T CA 1.550 63.617 62.100 -0.056 0.000 1.129 121 T CB 0.023 68.861 68.868 -0.050 0.000 0.899 121 T HN 0.343 nan 8.240 nan 0.000 0.491 122 T N 0.781 115.318 114.554 -0.030 0.000 2.852 122 T HA -0.058 4.296 4.350 0.006 0.000 0.256 122 T C 2.327 177.049 174.700 0.036 0.000 1.038 122 T CA 1.283 63.383 62.100 -0.000 0.000 1.141 122 T CB -0.659 68.216 68.868 0.013 0.000 0.869 122 T HN 0.741 nan 8.240 nan 0.000 0.439 123 C N 1.610 120.952 119.300 0.071 0.000 2.446 123 C HA 0.212 4.675 4.460 0.006 0.000 0.279 123 C C 2.216 177.259 174.990 0.088 0.000 1.366 123 C CA -0.019 59.100 59.018 0.170 0.000 1.763 123 C CB -1.001 26.925 27.740 0.310 0.000 1.929 123 C HN 0.175 nan 8.230 nan 0.000 0.509 124 R N 0.699 121.202 120.500 0.005 0.000 2.334 124 R HA 0.191 4.534 4.340 0.006 0.000 0.216 124 R C 0.580 176.821 176.300 -0.098 0.000 0.905 124 R CA -0.086 55.984 56.100 -0.049 0.000 1.064 124 R CB -0.724 29.544 30.300 -0.052 0.000 1.046 124 R HN 0.674 nan 8.270 nan 0.000 0.508 125 R N 0.303 120.756 120.500 -0.079 0.000 3.336 125 R HA -0.176 4.167 4.340 0.006 0.000 0.260 125 R C 0.581 176.796 176.300 -0.142 0.000 1.032 125 R CA 0.018 56.051 56.100 -0.112 0.000 0.693 125 R CB -1.968 28.239 30.300 -0.155 0.000 1.134 125 R HN 0.028 nan 8.270 nan 0.000 0.433 126 L N 0.392 121.549 121.223 -0.109 0.000 2.027 126 L HA -0.054 4.290 4.340 0.006 0.000 0.206 126 L C -0.510 176.298 176.870 -0.104 0.000 1.074 126 L CA 1.940 56.712 54.840 -0.112 0.000 0.745 126 L CB -0.822 41.188 42.059 -0.082 0.000 0.898 126 L HN 0.172 nan 8.230 nan 0.000 0.433 127 P HA -0.192 nan 4.420 nan 0.000 0.216 127 P C 1.513 178.771 177.300 -0.071 0.000 1.153 127 P CA 1.206 64.270 63.100 -0.060 0.000 0.848 127 P CB 0.108 31.783 31.700 -0.041 0.000 0.787 128 E N -0.365 119.780 120.200 -0.092 0.000 2.110 128 E HA -0.179 4.175 4.350 0.006 0.000 0.193 128 E C 1.917 178.426 176.600 -0.150 0.000 0.988 128 E CA 1.167 57.505 56.400 -0.104 0.000 0.804 128 E CB -0.465 29.161 29.700 -0.123 0.000 0.745 128 E HN 0.071 nan 8.360 nan 0.000 0.458 129 A N 0.718 123.407 122.820 -0.217 0.000 1.898 129 A HA -0.121 4.203 4.320 0.006 0.000 0.216 129 A C 2.114 179.585 177.584 -0.188 0.000 1.181 129 A CA 1.022 52.879 52.037 -0.299 0.000 0.620 129 A CB -0.513 18.274 19.000 -0.355 0.000 0.819 129 A HN 0.293 nan 8.150 nan 0.000 0.442 130 I N -0.252 120.242 120.570 -0.126 0.000 2.163 130 I HA -0.241 3.932 4.170 0.006 0.000 0.243 130 I C 2.448 178.553 176.117 -0.021 0.000 1.085 130 I CA 1.371 62.629 61.300 -0.069 0.000 1.347 130 I CB -0.220 37.751 38.000 -0.049 0.000 1.044 130 I HN 0.241 nan 8.210 nan 0.000 0.408 131 E N 0.492 120.683 120.200 -0.015 0.000 2.110 131 E HA -0.192 4.162 4.350 0.006 0.000 0.193 131 E C 2.084 178.722 176.600 0.064 0.000 0.988 131 E CA 0.924 57.338 56.400 0.023 0.000 0.804 131 E CB -0.232 29.478 29.700 0.017 0.000 0.745 131 E HN 0.440 nan 8.360 nan 0.000 0.458 132 E N 0.331 120.571 120.200 0.067 0.000 2.153 132 E HA -0.117 4.236 4.350 0.006 0.000 0.194 132 E C 2.262 179.016 176.600 0.257 0.000 0.988 132 E CA 1.119 57.634 56.400 0.191 0.000 0.811 132 E CB -0.223 29.627 29.700 0.251 0.000 0.746 132 E HN 0.307 nan 8.360 nan 0.000 0.466 133 V N -0.892 119.132 119.914 0.182 0.000 2.548 133 V HA -0.080 4.043 4.120 0.006 0.000 0.249 133 V C 1.911 178.131 176.094 0.210 0.000 1.055 133 V CA 1.279 63.745 62.300 0.277 0.000 1.065 133 V CB -0.352 31.603 31.823 0.220 0.000 0.681 133 V HN 0.021 nan 8.190 nan 0.000 0.462 134 K N 1.902 122.383 120.400 0.135 0.000 2.296 134 K HA 0.010 4.333 4.320 0.006 0.000 0.200 134 K C 1.475 178.132 176.600 0.095 0.000 1.048 134 K CA 1.310 57.658 56.287 0.102 0.000 0.966 134 K CB -0.227 32.315 32.500 0.069 0.000 0.754 134 K HN 0.773 nan 8.250 nan 0.000 0.466 135 N N -0.810 117.954 118.700 0.107 0.000 2.184 135 N HA 0.037 4.781 4.740 0.006 0.000 0.206 135 N C 0.780 176.346 175.510 0.095 0.000 1.151 135 N CA 0.645 53.749 53.050 0.089 0.000 0.878 135 N CB 0.943 39.477 38.487 0.079 0.000 1.014 135 N HN 0.141 nan 8.380 nan 0.000 0.512 136 G N -1.060 107.815 108.800 0.126 0.000 2.141 136 G HA2 -0.209 3.754 3.960 0.006 0.000 0.231 136 G HA3 -0.209 3.754 3.960 0.006 0.000 0.231 136 G C 0.920 175.890 174.900 0.116 0.000 0.984 136 G CA 0.093 45.258 45.100 0.109 0.000 0.660 136 G HN 0.647 nan 8.290 nan 0.000 0.525 137 G N -0.771 108.138 108.800 0.182 0.000 2.509 137 G HA2 0.089 4.052 3.960 0.006 0.000 0.218 137 G HA3 0.089 4.052 3.960 0.006 0.000 0.218 137 G C 0.632 175.604 174.900 0.119 0.000 1.124 137 G CA 0.830 46.036 45.100 0.177 0.000 0.776 137 G HN 0.569 nan 8.290 nan 0.000 0.547 138 W N 3.040 124.374 121.300 0.058 0.000 2.357 138 W HA 0.499 5.165 4.660 0.010 0.000 0.317 138 W C 0.978 177.459 176.519 -0.064 0.000 1.101 138 W CA -0.685 56.677 57.345 0.029 0.000 1.380 138 W CB 0.813 30.412 29.460 0.231 0.000 1.266 138 W HN 0.013 nan 8.180 nan 0.000 0.419 139 T N 0.459 114.959 114.554 -0.090 0.000 2.955 139 T HA 0.318 4.671 4.350 0.006 0.000 0.251 139 T C 0.507 175.095 174.700 -0.187 0.000 1.002 139 T CA 0.486 62.479 62.100 -0.179 0.000 0.970 139 T CB 0.423 69.192 68.868 -0.165 0.000 1.091 139 T HN 0.293 nan 8.240 nan 0.000 0.495 140 S N -1.115 114.534 115.700 -0.086 0.000 2.645 140 S HA 0.375 4.848 4.470 0.006 0.000 0.268 140 S C -2.414 172.379 174.600 0.322 0.000 1.110 140 S CA -1.053 57.177 58.200 0.051 0.000 0.823 140 S CB 0.039 63.264 63.200 0.042 0.000 1.091 140 S HN 0.407 nan 8.310 nan 0.000 0.466 141 W N 3.093 124.520 121.300 0.211 0.000 2.469 141 W HA 0.463 5.128 4.660 0.008 0.000 0.321 141 W C -0.037 176.587 176.519 0.175 0.000 1.415 141 W CA 0.392 57.893 57.345 0.260 0.000 1.308 141 W CB 0.267 29.841 29.460 0.190 0.000 1.368 141 W HN 0.543 nan 8.180 nan 0.000 0.546 142 K N 7.679 128.037 120.400 -0.070 0.000 2.292 142 K HA 0.236 4.559 4.320 0.006 0.000 0.257 142 K C -1.612 174.770 176.600 -0.363 0.000 0.940 142 K CA -1.599 54.643 56.287 -0.075 0.000 0.811 142 K CB 2.193 34.678 32.500 -0.025 0.000 1.120 142 K HN 0.251 nan 8.250 nan 0.000 0.428 143 P HA 0.018 nan 4.420 nan 0.000 0.245 143 P C 0.219 177.453 177.300 -0.111 0.000 1.212 143 P CA 0.617 63.621 63.100 -0.161 0.000 0.774 143 P CB 0.365 32.163 31.700 0.163 0.000 0.999 144 L N -3.345 117.840 121.223 -0.064 0.000 3.386 144 L HA 0.372 4.715 4.340 0.006 0.000 0.307 144 L C 0.043 176.933 176.870 0.034 0.000 1.235 144 L CA -0.502 54.326 54.840 -0.021 0.000 1.056 144 L CB 0.319 42.384 42.059 0.011 0.000 1.453 144 L HN -0.059 nan 8.230 nan 0.000 0.615 145 W N 1.025 122.204 121.300 -0.202 0.000 2.376 145 W HA 0.471 5.137 4.660 0.011 0.000 0.322 145 W C 0.644 177.046 176.519 -0.195 0.000 1.160 145 W CA -0.949 56.293 57.345 -0.172 0.000 1.218 145 W CB 0.868 30.234 29.460 -0.157 0.000 1.205 145 W HN -0.031 nan 8.180 nan 0.000 0.559 146 L N 4.833 125.670 121.223 -0.643 0.000 3.737 146 L HA -0.312 4.031 4.340 0.006 0.000 0.418 146 L C -0.053 176.575 176.870 -0.404 0.000 1.216 146 L CA -0.056 54.375 54.840 -0.681 0.000 0.915 146 L CB -2.092 39.337 42.059 -1.050 0.000 1.834 146 L HN 0.394 nan 8.230 nan 0.000 0.943 147 C N 0.665 119.790 119.300 -0.292 0.000 2.499 147 C HA 0.606 5.069 4.460 0.006 0.000 0.386 147 C C 1.444 176.240 174.990 -0.323 0.000 1.293 147 C CA 0.177 59.033 59.018 -0.269 0.000 1.884 147 C CB 0.004 27.609 27.740 -0.226 0.000 2.509 147 C HN 0.617 nan 8.230 nan 0.000 0.566 148 G N 1.724 110.344 108.800 -0.301 0.000 2.938 148 G HA2 0.614 4.578 3.960 0.006 0.000 0.258 148 G HA3 0.614 4.578 3.960 0.006 0.000 0.258 148 G C -1.677 172.981 174.900 -0.403 0.000 1.356 148 G CA -0.285 44.633 45.100 -0.304 0.000 1.052 148 G HN 0.636 nan 8.290 nan 0.000 0.550 149 Y N -0.144 120.183 120.300 0.046 0.000 2.334 149 Y HA 0.526 5.079 4.550 0.005 0.000 0.336 149 Y C 0.992 177.024 175.900 0.220 0.000 0.960 149 Y CA -0.430 57.730 58.100 0.100 0.000 1.164 149 Y CB 1.663 40.149 38.460 0.043 0.000 1.155 149 Y HN 0.666 nan 8.280 nan 0.000 0.478 150 G N 2.059 111.030 108.800 0.284 0.000 2.599 150 G HA2 0.327 4.291 3.960 0.006 0.000 0.264 150 G HA3 0.327 4.291 3.960 0.006 0.000 0.264 150 G C 0.343 175.415 174.900 0.286 0.000 1.200 150 G CA -0.536 44.693 45.100 0.216 0.000 0.896 150 G HN 0.809 nan 8.290 nan 0.000 0.536 151 L N -0.065 121.227 121.223 0.114 0.000 2.607 151 L HA 0.134 4.478 4.340 0.006 0.000 0.228 151 L C 1.040 177.979 176.870 0.115 0.000 1.123 151 L CA 0.119 54.980 54.840 0.036 0.000 0.890 151 L CB 0.026 41.956 42.059 -0.214 0.000 1.103 151 L HN 0.380 nan 8.230 nan 0.000 0.468 152 T N 0.386 115.019 114.554 0.131 0.000 2.870 152 T HA 0.081 4.434 4.350 0.006 0.000 0.300 152 T C 0.612 175.365 174.700 0.088 0.000 0.989 152 T CA -0.169 61.993 62.100 0.103 0.000 1.139 152 T CB 1.054 69.975 68.868 0.089 0.000 0.920 152 T HN 0.255 nan 8.240 nan 0.000 0.537 153 Q N -0.121 119.715 119.800 0.060 0.000 2.452 153 Q HA -0.201 4.142 4.340 0.006 0.000 0.248 153 Q C 0.481 176.500 176.000 0.032 0.000 0.874 153 Q CA 0.819 56.646 55.803 0.040 0.000 1.208 153 Q CB -1.754 27.009 28.738 0.041 0.000 1.569 153 Q HN 0.906 nan 8.270 nan 0.000 0.579 154 S N -1.187 114.541 115.700 0.048 0.000 2.686 154 S HA 0.654 5.127 4.470 0.006 0.000 0.270 154 S C 0.230 174.819 174.600 -0.018 0.000 1.194 154 S CA -0.491 57.751 58.200 0.069 0.000 0.990 154 S CB 1.998 65.350 63.200 0.254 0.000 1.029 154 S HN 0.099 nan 8.310 nan 0.000 0.560 155 T N 1.090 115.641 114.554 -0.005 0.000 2.809 155 T HA 0.576 4.930 4.350 0.006 0.000 0.284 155 T C -0.862 173.833 174.700 -0.008 0.000 0.992 155 T CA -0.559 61.501 62.100 -0.066 0.000 0.957 155 T CB 1.180 70.016 68.868 -0.053 0.000 0.942 155 T HN 0.527 nan 8.240 nan 0.000 0.439 156 V N 2.409 122.263 119.914 -0.101 0.000 2.459 156 V HA 0.791 4.914 4.120 0.006 0.000 0.295 156 V C 0.591 176.747 176.094 0.103 0.000 1.029 156 V CA -0.775 61.543 62.300 0.030 0.000 0.874 156 V CB 1.926 33.738 31.823 -0.018 0.000 0.985 156 V HN 1.043 nan 8.190 nan 0.000 0.438 157 G N 4.544 113.423 108.800 0.133 0.000 2.468 157 G HA2 0.685 4.649 3.960 0.006 0.000 0.315 157 G HA3 0.685 4.649 3.960 0.006 0.000 0.315 157 G C -0.875 174.116 174.900 0.151 0.000 1.203 157 G CA -0.395 44.790 45.100 0.141 0.000 0.962 157 G HN 0.618 nan 8.290 nan 0.000 0.476 158 I N 3.395 124.069 120.570 0.173 0.000 2.307 158 I HA 0.278 4.451 4.170 0.006 0.000 0.289 158 I C 0.116 176.326 176.117 0.154 0.000 1.021 158 I CA -0.448 60.937 61.300 0.141 0.000 1.224 158 I CB 1.464 39.541 38.000 0.127 0.000 1.376 158 I HN 0.243 nan 8.210 nan 0.000 0.470 159 I N 6.156 126.797 120.570 0.119 0.000 2.325 159 I HA 0.317 4.491 4.170 0.006 0.000 0.291 159 I C 0.943 177.122 176.117 0.103 0.000 1.019 159 I CA -0.200 61.171 61.300 0.118 0.000 1.302 159 I CB 0.959 39.024 38.000 0.108 0.000 1.401 159 I HN 0.899 nan 8.210 nan 0.000 0.485 160 G N 5.871 114.752 108.800 0.136 0.000 2.470 160 G HA2 -0.254 3.709 3.960 0.006 0.000 0.286 160 G HA3 -0.254 3.709 3.960 0.006 0.000 0.286 160 G C -0.214 174.757 174.900 0.118 0.000 1.115 160 G CA -0.546 44.628 45.100 0.124 0.000 1.122 160 G HN 0.664 nan 8.290 nan 0.000 0.522 161 L N 1.820 123.143 121.223 0.168 0.000 2.388 161 L HA 0.518 4.861 4.340 0.006 0.000 0.252 161 L C 1.397 178.308 176.870 0.067 0.000 1.357 161 L CA 0.619 55.524 54.840 0.109 0.000 1.214 161 L CB -0.606 41.522 42.059 0.114 0.000 1.392 161 L HN 0.429 nan 8.230 nan 0.000 0.432 162 G N 0.977 109.812 108.800 0.058 0.000 2.928 162 G HA2 0.103 4.066 3.960 0.006 0.000 0.163 162 G HA3 0.103 4.066 3.960 0.006 0.000 0.163 162 G C 0.918 175.836 174.900 0.030 0.000 1.573 162 G CA -0.287 44.840 45.100 0.045 0.000 1.084 162 G HN 0.384 nan 8.290 nan 0.000 0.569 163 R N -0.795 119.722 120.500 0.027 0.000 2.100 163 R HA 0.160 4.503 4.340 0.006 0.000 0.220 163 R C 2.599 178.907 176.300 0.013 0.000 1.091 163 R CA 0.458 56.569 56.100 0.020 0.000 0.986 163 R CB -0.595 29.715 30.300 0.016 0.000 0.888 163 R HN 0.483 nan 8.270 nan 0.000 0.444 164 I N -0.057 120.520 120.570 0.011 0.000 2.202 164 I HA -0.140 4.033 4.170 0.006 0.000 0.242 164 I C 2.534 178.640 176.117 -0.018 0.000 1.091 164 I CA 1.404 62.703 61.300 -0.002 0.000 1.368 164 I CB -0.801 37.200 38.000 0.002 0.000 1.058 164 I HN 0.203 nan 8.210 nan 0.000 0.410 165 G N 0.341 109.136 108.800 -0.009 0.000 2.529 165 G HA2 -0.317 3.647 3.960 0.006 0.000 0.219 165 G HA3 -0.317 3.647 3.960 0.006 0.000 0.219 165 G C 1.562 176.414 174.900 -0.080 0.000 1.177 165 G CA 0.864 45.949 45.100 -0.026 0.000 0.773 165 G HN 0.395 nan 8.290 nan 0.000 0.573 166 Q N 0.191 119.976 119.800 -0.024 0.000 2.061 166 Q HA -0.048 4.296 4.340 0.006 0.000 0.204 166 Q C 3.023 178.987 176.000 -0.060 0.000 0.984 166 Q CA 1.615 57.434 55.803 0.027 0.000 0.846 166 Q CB -0.343 28.487 28.738 0.154 0.000 0.902 166 Q HN 0.494 nan 8.270 nan 0.000 0.421 167 A N 0.543 123.345 122.820 -0.029 0.000 1.933 167 A HA -0.187 4.136 4.320 0.006 0.000 0.218 167 A C 2.036 179.568 177.584 -0.088 0.000 1.175 167 A CA 1.262 53.280 52.037 -0.032 0.000 0.628 167 A CB -0.660 18.332 19.000 -0.014 0.000 0.814 167 A HN 0.332 nan 8.150 nan 0.000 0.444 168 I N -0.169 120.330 120.570 -0.118 0.000 2.142 168 I HA -0.296 3.878 4.170 0.006 0.000 0.240 168 I C 3.001 178.985 176.117 -0.222 0.000 1.078 168 I CA 1.196 62.414 61.300 -0.137 0.000 1.343 168 I CB -0.435 37.496 38.000 -0.115 0.000 1.046 168 I HN 0.338 nan 8.210 nan 0.000 0.405 169 A N 0.633 123.191 122.820 -0.436 0.000 1.908 169 A HA -0.286 4.038 4.320 0.006 0.000 0.218 169 A C 2.418 179.533 177.584 -0.781 0.000 1.181 169 A CA 2.094 53.597 52.037 -0.890 0.000 0.627 169 A CB -0.757 17.137 19.000 -1.843 0.000 0.818 169 A HN 0.354 nan 8.150 nan 0.000 0.445 170 R N -0.607 119.601 120.500 -0.488 0.000 2.096 170 R HA -0.164 4.180 4.340 0.006 0.000 0.240 170 R C 2.376 178.682 176.300 0.009 0.000 1.139 170 R CA 2.014 58.090 56.100 -0.040 0.000 0.952 170 R CB -0.214 30.141 30.300 0.092 0.000 0.854 170 R HN 0.528 nan 8.270 nan 0.000 0.436 171 R N -0.313 120.186 120.500 -0.002 0.000 2.148 171 R HA 0.007 4.351 4.340 0.006 0.000 0.223 171 R C 2.082 178.507 176.300 0.208 0.000 1.088 171 R CA 0.891 57.046 56.100 0.091 0.000 0.985 171 R CB -0.005 30.328 30.300 0.055 0.000 0.880 171 R HN 0.272 nan 8.270 nan 0.000 0.451 172 L N 0.168 121.460 121.223 0.114 0.000 2.446 172 L HA 0.012 4.355 4.340 0.006 0.000 0.219 172 L C 2.284 179.381 176.870 0.379 0.000 1.116 172 L CA 0.549 55.501 54.840 0.187 0.000 0.844 172 L CB -0.147 41.947 42.059 0.058 0.000 0.970 172 L HN 0.104 nan 8.230 nan 0.000 0.457 173 K N 1.279 121.879 120.400 0.333 0.000 2.009 173 K HA -0.160 4.164 4.320 0.006 0.000 0.210 173 K C -0.581 176.179 176.600 0.267 0.000 1.049 173 K CA 1.666 58.179 56.287 0.377 0.000 0.929 173 K CB -0.759 31.906 32.500 0.276 0.000 0.714 173 K HN 0.150 nan 8.250 nan 0.000 0.440 174 P HA -0.140 nan 4.420 nan 0.000 0.228 174 P C 0.364 177.632 177.300 -0.054 0.000 1.151 174 P CA 1.003 64.121 63.100 0.031 0.000 0.770 174 P CB -0.090 31.569 31.700 -0.068 0.000 0.786 175 F N 0.406 120.373 119.950 0.028 0.000 2.816 175 F HA 0.270 4.807 4.527 0.015 0.000 0.302 175 F C 1.739 177.542 175.800 0.005 0.000 1.178 175 F CA 0.926 58.926 58.000 0.000 0.000 1.421 175 F CB -0.949 38.029 39.000 -0.037 0.000 1.114 175 F HN 0.037 nan 8.300 nan 0.000 0.573 176 G N 0.719 109.607 108.800 0.147 0.000 2.212 176 G HA2 -0.243 3.721 3.960 0.006 0.000 0.255 176 G HA3 -0.243 3.721 3.960 0.006 0.000 0.255 176 G C -0.059 174.885 174.900 0.075 0.000 1.062 176 G CA -0.060 45.097 45.100 0.096 0.000 0.815 176 G HN 0.139 nan 8.290 nan 0.000 0.497 177 V N 0.271 120.220 119.914 0.058 0.000 2.555 177 V HA 0.244 4.368 4.120 0.006 0.000 0.286 177 V C 1.588 177.621 176.094 -0.102 0.000 1.044 177 V CA 1.035 63.282 62.300 -0.088 0.000 1.026 177 V CB 1.690 33.328 31.823 -0.308 0.000 0.981 177 V HN 0.610 nan 8.190 nan 0.000 0.480 178 Q N 4.262 124.000 119.800 -0.104 0.000 2.212 178 Q HA 0.128 4.472 4.340 0.006 0.000 0.199 178 Q C 0.379 176.345 176.000 -0.056 0.000 0.950 178 Q CA 0.968 56.745 55.803 -0.043 0.000 0.863 178 Q CB 0.406 29.135 28.738 -0.014 0.000 0.944 178 Q HN 0.739 nan 8.270 nan 0.000 0.465 179 R N -0.749 119.644 120.500 -0.179 0.000 2.604 179 R HA 0.385 4.728 4.340 0.006 0.000 0.270 179 R C -1.674 174.464 176.300 -0.270 0.000 1.052 179 R CA -0.555 55.485 56.100 -0.100 0.000 0.902 179 R CB 1.407 31.701 30.300 -0.010 0.000 1.233 179 R HN -0.061 nan 8.270 nan 0.000 0.455 180 F N 2.136 122.156 119.950 0.116 0.000 2.492 180 F HA 0.621 5.149 4.527 0.001 0.000 0.327 180 F C -0.191 175.699 175.800 0.149 0.000 1.079 180 F CA -0.884 57.189 58.000 0.122 0.000 0.967 180 F CB 1.579 40.662 39.000 0.138 0.000 1.169 180 F HN 0.073 nan 8.300 nan 0.000 0.472 181 L N 2.976 124.398 121.223 0.331 0.000 2.431 181 L HA 0.509 4.852 4.340 0.006 0.000 0.266 181 L C -1.402 175.638 176.870 0.283 0.000 0.978 181 L CA -1.147 53.835 54.840 0.236 0.000 0.822 181 L CB 1.958 44.072 42.059 0.093 0.000 1.310 181 L HN 0.606 nan 8.230 nan 0.000 0.409 182 Y N 0.187 120.562 120.300 0.125 0.000 2.499 182 Y HA 0.890 5.442 4.550 0.002 0.000 0.347 182 Y C -0.866 175.065 175.900 0.052 0.000 0.987 182 Y CA -0.791 57.389 58.100 0.133 0.000 1.044 182 Y CB 2.150 40.734 38.460 0.207 0.000 1.245 182 Y HN 0.452 nan 8.280 nan 0.000 0.461 183 T N 2.688 117.303 114.554 0.103 0.000 2.893 183 T HA 0.840 5.194 4.350 0.006 0.000 0.293 183 T C -0.273 174.559 174.700 0.221 0.000 1.027 183 T CA -0.311 61.766 62.100 -0.039 0.000 0.988 183 T CB 1.560 70.390 68.868 -0.063 0.000 1.043 183 T HN 1.259 nan 8.240 nan 0.000 0.461 184 G N 0.584 109.567 108.800 0.305 0.000 2.619 184 G HA2 0.407 4.370 3.960 0.006 0.000 0.305 184 G HA3 0.407 4.370 3.960 0.006 0.000 0.305 184 G C -0.076 174.983 174.900 0.265 0.000 1.330 184 G CA -0.856 44.418 45.100 0.291 0.000 0.789 184 G HN 0.524 nan 8.290 nan 0.000 0.487 185 R N -0.661 119.950 120.500 0.185 0.000 2.236 185 R HA 0.178 4.521 4.340 0.006 0.000 0.208 185 R C 0.522 176.900 176.300 0.131 0.000 1.036 185 R CA 0.801 56.985 56.100 0.140 0.000 1.001 185 R CB 0.201 30.555 30.300 0.089 0.000 0.896 185 R HN 0.439 nan 8.270 nan 0.000 0.464 186 Q N -0.076 119.796 119.800 0.120 0.000 2.340 186 Q HA 0.312 4.655 4.340 0.006 0.000 0.276 186 Q C -2.635 173.287 176.000 -0.130 0.000 1.048 186 Q CA -2.123 53.670 55.803 -0.017 0.000 0.832 186 Q CB 3.239 31.970 28.738 -0.013 0.000 1.373 186 Q HN -0.075 nan 8.270 nan 0.000 0.409 187 P HA 0.112 nan 4.420 nan 0.000 0.272 187 P C -0.997 176.277 177.300 -0.043 0.000 1.223 187 P CA -0.073 62.652 63.100 -0.625 0.000 0.784 187 P CB 0.655 31.800 31.700 -0.926 0.000 0.923 188 R N 2.504 123.131 120.500 0.212 0.000 2.651 188 R HA 0.219 4.563 4.340 0.006 0.000 0.282 188 R C -1.678 174.588 176.300 -0.057 0.000 1.565 188 R CA -1.350 54.756 56.100 0.009 0.000 1.661 188 R CB 1.048 31.311 30.300 -0.060 0.000 1.189 188 R HN 0.425 nan 8.270 nan 0.000 0.621 189 P HA -0.190 nan 4.420 nan 0.000 0.218 189 P C 1.075 178.347 177.300 -0.047 0.000 1.152 189 P CA 1.084 64.193 63.100 0.015 0.000 0.826 189 P CB 0.418 32.133 31.700 0.026 0.000 0.790 190 E N 0.876 121.043 120.200 -0.054 0.000 2.051 190 E HA -0.220 4.133 4.350 0.006 0.000 0.192 190 E C 1.433 177.972 176.600 -0.102 0.000 0.991 190 E CA 1.168 57.529 56.400 -0.066 0.000 0.799 190 E CB -0.270 29.399 29.700 -0.051 0.000 0.748 190 E HN 0.051 nan 8.360 nan 0.000 0.449 191 E N -0.983 119.150 120.200 -0.113 0.000 2.403 191 E HA 0.163 4.517 4.350 0.006 0.000 0.188 191 E C -0.121 176.361 176.600 -0.197 0.000 1.056 191 E CA 0.421 56.741 56.400 -0.133 0.000 0.892 191 E CB 0.674 30.321 29.700 -0.088 0.000 1.049 191 E HN 0.332 nan 8.360 nan 0.000 0.465 192 A N -0.651 122.027 122.820 -0.236 0.000 2.630 192 A HA 0.540 4.863 4.320 0.006 0.000 0.287 192 A C 1.465 178.898 177.584 -0.252 0.000 1.040 192 A CA 0.326 52.191 52.037 -0.287 0.000 0.971 192 A CB 0.203 18.948 19.000 -0.425 0.000 1.241 192 A HN 0.217 nan 8.150 nan 0.000 0.558 193 A N 0.126 122.803 122.820 -0.238 0.000 2.119 193 A HA -0.034 4.289 4.320 0.006 0.000 0.217 193 A C 1.631 179.040 177.584 -0.292 0.000 1.153 193 A CA 1.488 53.417 52.037 -0.179 0.000 0.692 193 A CB -0.302 18.621 19.000 -0.127 0.000 0.799 193 A HN 0.587 nan 8.150 nan 0.000 0.458 194 E N -1.073 118.773 120.200 -0.590 0.000 2.204 194 E HA -0.160 4.194 4.350 0.006 0.000 0.195 194 E C 0.400 176.534 176.600 -0.776 0.000 0.990 194 E CA 1.219 57.119 56.400 -0.832 0.000 0.821 194 E CB -0.080 28.830 29.700 -1.315 0.000 0.750 194 E HN 0.789 nan 8.360 nan 0.000 0.477 195 F N -1.471 118.414 119.950 -0.109 0.000 2.781 195 F HA 0.301 4.835 4.527 0.012 0.000 0.322 195 F C 0.083 175.934 175.800 0.084 0.000 1.108 195 F CA -0.682 57.243 58.000 -0.124 0.000 1.179 195 F CB 0.540 39.206 39.000 -0.558 0.000 1.072 195 F HN -0.250 nan 8.300 nan 0.000 0.545 196 Q N 0.917 120.807 119.800 0.150 0.000 2.481 196 Q HA -0.194 4.149 4.340 0.006 0.000 0.272 196 Q C 0.283 176.452 176.000 0.281 0.000 1.157 196 Q CA 0.664 56.579 55.803 0.187 0.000 0.935 196 Q CB -1.654 27.194 28.738 0.183 0.000 1.338 196 Q HN 0.497 nan 8.270 nan 0.000 0.494 197 A N 0.631 123.647 122.820 0.327 0.000 2.491 197 A HA 0.278 4.602 4.320 0.006 0.000 0.261 197 A C 0.244 178.108 177.584 0.465 0.000 1.101 197 A CA 0.071 52.373 52.037 0.443 0.000 0.772 197 A CB 0.259 19.537 19.000 0.464 0.000 1.043 197 A HN 0.309 nan 8.150 nan 0.000 0.501 198 E N 1.496 121.912 120.200 0.360 0.000 2.289 198 E HA 0.220 4.573 4.350 0.006 0.000 0.278 198 E C -0.948 175.742 176.600 0.150 0.000 1.032 198 E CA -0.151 56.400 56.400 0.251 0.000 0.854 198 E CB 1.027 30.811 29.700 0.141 0.000 1.046 198 E HN 0.598 nan 8.360 nan 0.000 0.409 199 F N 4.934 124.804 119.950 -0.134 0.000 2.444 199 F HA 0.194 4.724 4.527 0.006 0.000 0.360 199 F C -0.131 175.512 175.800 -0.262 0.000 1.106 199 F CA -0.525 57.144 58.000 -0.553 0.000 1.170 199 F CB 0.310 38.967 39.000 -0.571 0.000 1.113 199 F HN 0.188 nan 8.300 nan 0.000 0.521 200 V N 2.533 121.963 119.914 -0.807 0.000 3.158 200 V HA 0.718 4.842 4.120 0.006 0.000 0.315 200 V C -0.084 175.563 176.094 -0.745 0.000 1.148 200 V CA -0.425 61.532 62.300 -0.572 0.000 1.042 200 V CB 1.040 32.697 31.823 -0.277 0.000 1.101 200 V HN 0.805 nan 8.190 nan 0.000 0.448 201 S N 0.155 115.611 115.700 -0.406 0.000 2.634 201 S HA 0.236 4.709 4.470 0.006 0.000 0.261 201 S C 1.092 175.570 174.600 -0.204 0.000 1.271 201 S CA 0.404 58.432 58.200 -0.287 0.000 0.985 201 S CB 0.673 63.780 63.200 -0.154 0.000 0.968 201 S HN 1.000 nan 8.310 nan 0.000 0.568 202 T N 2.109 116.598 114.554 -0.107 0.000 2.643 202 T HA 0.002 4.356 4.350 0.006 0.000 0.264 202 T C -0.925 173.734 174.700 -0.069 0.000 1.045 202 T CA 1.586 63.678 62.100 -0.013 0.000 1.155 202 T CB -1.865 67.050 68.868 0.078 0.000 0.863 202 T HN 0.566 nan 8.240 nan 0.000 0.420 203 P HA 0.008 nan 4.420 nan 0.000 0.219 203 P C 1.385 178.578 177.300 -0.179 0.000 1.150 203 P CA 0.860 63.859 63.100 -0.169 0.000 0.814 203 P CB -0.029 31.601 31.700 -0.117 0.000 0.787 204 E N -0.493 119.622 120.200 -0.142 0.000 2.208 204 E HA -0.128 4.225 4.350 0.006 0.000 0.193 204 E C 1.821 178.343 176.600 -0.129 0.000 0.988 204 E CA 0.356 56.679 56.400 -0.128 0.000 0.828 204 E CB -0.362 29.269 29.700 -0.116 0.000 0.763 204 E HN 0.156 nan 8.360 nan 0.000 0.478 205 L N 0.476 121.619 121.223 -0.133 0.000 1.988 205 L HA -0.119 4.224 4.340 0.006 0.000 0.207 205 L C 2.466 179.264 176.870 -0.120 0.000 1.071 205 L CA 1.775 56.557 54.840 -0.097 0.000 0.744 205 L CB -0.417 41.613 42.059 -0.049 0.000 0.893 205 L HN 0.110 nan 8.230 nan 0.000 0.433 206 A N -0.153 122.531 122.820 -0.227 0.000 1.958 206 A HA -0.270 4.053 4.320 0.006 0.000 0.221 206 A C 2.347 179.800 177.584 -0.218 0.000 1.178 206 A CA 2.155 53.994 52.037 -0.330 0.000 0.642 206 A CB -1.064 17.471 19.000 -0.776 0.000 0.816 206 A HN 0.659 nan 8.150 nan 0.000 0.453 207 A N -2.024 120.684 122.820 -0.187 0.000 1.935 207 A HA -0.017 4.306 4.320 0.006 0.000 0.214 207 A C 2.104 179.623 177.584 -0.108 0.000 1.178 207 A CA 1.216 53.169 52.037 -0.140 0.000 0.640 207 A CB -0.235 18.690 19.000 -0.126 0.000 0.825 207 A HN 0.470 nan 8.150 nan 0.000 0.447 208 Q N 0.592 120.335 119.800 -0.095 0.000 2.212 208 Q HA 0.021 4.364 4.340 0.006 0.000 0.199 208 Q C 0.902 176.860 176.000 -0.070 0.000 0.950 208 Q CA 0.942 56.702 55.803 -0.073 0.000 0.863 208 Q CB -0.209 28.494 28.738 -0.058 0.000 0.944 208 Q HN 0.697 nan 8.270 nan 0.000 0.465 209 S N 0.474 116.134 115.700 -0.066 0.000 2.616 209 S HA 0.243 4.716 4.470 0.006 0.000 0.277 209 S C 0.324 174.856 174.600 -0.112 0.000 1.234 209 S CA -0.735 57.432 58.200 -0.054 0.000 1.028 209 S CB 1.392 64.593 63.200 0.001 0.000 0.988 209 S HN -0.012 nan 8.310 nan 0.000 0.522 210 D N -0.021 120.283 120.400 -0.160 0.000 2.301 210 D HA 0.207 4.850 4.640 0.006 0.000 0.206 210 D C -0.592 175.308 176.300 -0.666 0.000 0.979 210 D CA 0.951 54.697 54.000 -0.424 0.000 0.874 210 D CB 0.075 40.586 40.800 -0.481 0.000 0.968 210 D HN 0.510 nan 8.370 nan 0.000 0.510 211 F N 0.520 120.442 119.950 -0.047 0.000 2.547 211 F HA 0.464 4.987 4.527 -0.006 0.000 0.316 211 F C -0.062 175.740 175.800 0.003 0.000 1.121 211 F CA -0.857 57.125 58.000 -0.030 0.000 0.911 211 F CB 2.024 40.990 39.000 -0.057 0.000 1.179 211 F HN -0.375 nan 8.300 nan 0.000 0.443 212 I N 3.563 124.251 120.570 0.198 0.000 2.474 212 I HA 0.605 4.778 4.170 0.006 0.000 0.294 212 I C -1.096 175.033 176.117 0.021 0.000 1.005 212 I CA -1.091 60.304 61.300 0.159 0.000 1.113 212 I CB 2.079 40.258 38.000 0.300 0.000 1.289 212 I HN 0.213 nan 8.210 nan 0.000 0.436 213 V N 6.616 126.532 119.914 0.003 0.000 2.483 213 V HA 0.342 4.465 4.120 0.006 0.000 0.297 213 V C -0.234 175.818 176.094 -0.069 0.000 1.027 213 V CA -0.718 61.528 62.300 -0.090 0.000 0.855 213 V CB 2.060 33.849 31.823 -0.057 0.000 0.995 213 V HN 0.383 nan 8.190 nan 0.000 0.424 214 V N 4.269 124.093 119.914 -0.150 0.000 2.350 214 V HA 0.629 4.753 4.120 0.006 0.000 0.276 214 V C 0.801 176.857 176.094 -0.063 0.000 1.028 214 V CA 0.561 62.815 62.300 -0.077 0.000 0.860 214 V CB 0.940 32.713 31.823 -0.083 0.000 0.990 214 V HN 1.038 nan 8.190 nan 0.000 0.453 215 A N 2.764 125.573 122.820 -0.018 0.000 2.066 215 A HA 0.345 4.669 4.320 0.006 0.000 0.198 215 A C 0.840 178.432 177.584 0.014 0.000 1.405 215 A CA 0.562 52.592 52.037 -0.011 0.000 0.973 215 A CB -0.117 18.877 19.000 -0.009 0.000 1.026 215 A HN 0.813 nan 8.150 nan 0.000 0.474 225 L N 0.575 121.737 121.223 -0.103 0.000 2.109 225 L HA 0.237 4.581 4.340 0.006 0.000 0.207 225 L C 1.388 178.074 176.870 -0.307 0.000 1.086 225 L CA 1.400 56.150 54.840 -0.150 0.000 0.760 225 L CB 0.110 42.086 42.059 -0.139 0.000 0.910 225 L HN 0.442 nan 8.230 nan 0.000 0.437 226 C N 2.583 121.620 119.300 -0.438 0.000 2.192 226 C HA 0.420 4.883 4.460 0.006 0.000 0.337 226 C C 0.400 175.074 174.990 -0.527 0.000 1.103 226 C CA -1.109 57.432 59.018 -0.794 0.000 1.581 226 C CB -1.971 25.262 27.740 -0.844 0.000 2.070 226 C HN 0.590 nan 8.230 nan 0.000 0.485 227 N N 2.007 120.429 118.700 -0.463 0.000 3.343 227 N HA 0.238 4.981 4.740 0.006 0.000 0.330 227 N C 0.707 176.153 175.510 -0.107 0.000 1.560 227 N CA -0.871 52.077 53.050 -0.169 0.000 0.752 227 N CB 0.506 38.955 38.487 -0.063 0.000 1.863 227 N HN 0.339 nan 8.380 nan 0.000 0.636 228 K N -0.470 119.962 120.400 0.053 0.000 2.211 228 K HA -0.146 4.177 4.320 0.006 0.000 0.204 228 K C 0.264 176.883 176.600 0.031 0.000 1.047 228 K CA 1.688 58.031 56.287 0.093 0.000 0.935 228 K CB -0.127 32.417 32.500 0.073 0.000 0.728 228 K HN 0.358 nan 8.250 nan 0.000 0.452 229 D N -0.270 120.121 120.400 -0.015 0.000 2.162 229 D HA -0.107 4.536 4.640 0.006 0.000 0.203 229 D C 1.510 177.765 176.300 -0.075 0.000 0.967 229 D CA 0.736 54.716 54.000 -0.033 0.000 0.840 229 D CB -0.099 40.687 40.800 -0.024 0.000 0.972 229 D HN 0.207 nan 8.370 nan 0.000 0.482 230 F N 0.186 119.945 119.950 -0.318 0.000 2.163 230 F HA -0.102 4.438 4.527 0.021 0.000 0.297 230 F C 1.720 177.276 175.800 -0.406 0.000 1.094 230 F CA 1.048 58.782 58.000 -0.444 0.000 1.290 230 F CB -0.066 38.510 39.000 -0.706 0.000 1.017 230 F HN -0.182 nan 8.300 nan 0.000 0.483 231 F N 0.029 120.024 119.950 0.075 0.000 2.615 231 F HA 0.010 4.528 4.527 -0.015 0.000 0.297 231 F C 2.407 178.163 175.800 -0.073 0.000 1.124 231 F CA 0.658 58.645 58.000 -0.021 0.000 1.451 231 F CB -1.191 37.783 39.000 -0.043 0.000 1.103 231 F HN 0.074 nan 8.300 nan 0.000 0.569 232 Q N 0.981 120.813 119.800 0.053 0.000 2.123 232 Q HA -0.161 4.182 4.340 0.006 0.000 0.199 232 Q C 1.759 177.725 176.000 -0.056 0.000 0.966 232 Q CA 1.427 57.231 55.803 0.001 0.000 0.845 232 Q CB 0.046 28.777 28.738 -0.010 0.000 0.907 232 Q HN 0.342 nan 8.270 nan 0.000 0.439 233 K N -0.447 119.879 120.400 -0.123 0.000 2.296 233 K HA 0.041 4.365 4.320 0.006 0.000 0.200 233 K C 0.666 177.171 176.600 -0.159 0.000 1.048 233 K CA 0.135 56.327 56.287 -0.159 0.000 0.966 233 K CB 0.098 32.462 32.500 -0.228 0.000 0.754 233 K HN 0.228 nan 8.250 nan 0.000 0.466 234 M N 1.496 121.008 119.600 -0.146 0.000 2.232 234 M HA 0.023 4.507 4.480 0.006 0.000 0.321 234 M C 0.132 176.379 176.300 -0.089 0.000 1.101 234 M CA 0.395 55.631 55.300 -0.106 0.000 1.181 234 M CB 0.474 33.066 32.600 -0.014 0.000 1.432 234 M HN -0.083 nan 8.290 nan 0.000 0.457 235 K N 1.328 121.663 120.400 -0.109 0.000 2.295 235 K HA 0.021 4.344 4.320 0.006 0.000 0.270 235 K C 0.644 177.166 176.600 -0.131 0.000 1.011 235 K CA -0.148 56.063 56.287 -0.127 0.000 0.953 235 K CB 0.557 32.956 32.500 -0.168 0.000 0.956 235 K HN 0.601 nan 8.250 nan 0.000 0.477 236 E N 0.389 120.518 120.200 -0.118 0.000 2.209 236 E HA -0.147 4.206 4.350 0.006 0.000 0.196 236 E C 0.900 177.400 176.600 -0.167 0.000 0.993 236 E CA 1.480 57.815 56.400 -0.108 0.000 0.819 236 E CB 0.063 29.719 29.700 -0.073 0.000 0.745 236 E HN 0.647 nan 8.360 nan 0.000 0.477 237 T N -2.239 112.152 114.554 -0.272 0.000 3.269 237 T HA 0.574 4.927 4.350 0.006 0.000 0.269 237 T C -0.020 174.256 174.700 -0.707 0.000 0.993 237 T CA -0.421 61.353 62.100 -0.543 0.000 0.909 237 T CB 0.661 69.162 68.868 -0.612 0.000 1.115 237 T HN 0.060 nan 8.240 nan 0.000 0.543 238 A N 0.898 123.465 122.820 -0.421 0.000 2.306 238 A HA 0.789 5.112 4.320 0.006 0.000 0.330 238 A C -0.282 177.159 177.584 -0.237 0.000 1.146 238 A CA -0.722 51.085 52.037 -0.384 0.000 0.827 238 A CB 1.247 20.115 19.000 -0.220 0.000 1.178 238 A HN 0.420 nan 8.150 nan 0.000 0.490 239 V N 1.493 121.290 119.914 -0.196 0.000 2.417 239 V HA 0.392 4.516 4.120 0.006 0.000 0.291 239 V C -0.613 175.586 176.094 0.176 0.000 1.024 239 V CA -0.280 62.045 62.300 0.042 0.000 0.861 239 V CB 0.961 32.894 31.823 0.184 0.000 0.985 239 V HN 0.755 nan 8.190 nan 0.000 0.436 240 F N 6.139 126.123 119.950 0.056 0.000 2.404 240 F HA 0.734 5.230 4.527 -0.051 0.000 0.339 240 F C -0.490 175.357 175.800 0.077 0.000 1.105 240 F CA -0.522 57.543 58.000 0.109 0.000 1.087 240 F CB 0.827 39.915 39.000 0.147 0.000 1.143 240 F HN 0.249 nan 8.300 nan 0.000 0.491 241 I N 5.344 125.456 120.570 -0.764 0.000 2.534 241 I HA 0.264 4.438 4.170 0.006 0.000 0.288 241 I C -1.302 174.362 176.117 -0.756 0.000 1.077 241 I CA -0.703 60.267 61.300 -0.550 0.000 1.051 241 I CB 1.640 39.494 38.000 -0.244 0.000 1.234 241 I HN 0.580 nan 8.210 nan 0.000 0.425 242 N N 6.067 124.476 118.700 -0.486 0.000 2.296 242 N HA 0.579 5.323 4.740 0.006 0.000 0.294 242 N C -0.161 175.246 175.510 -0.172 0.000 1.033 242 N CA -0.538 52.331 53.050 -0.301 0.000 0.839 242 N CB 1.847 40.254 38.487 -0.133 0.000 1.395 242 N HN 0.625 nan 8.380 nan 0.000 0.479 243 I N 0.109 120.594 120.570 -0.141 0.000 4.442 243 I HA 0.349 4.522 4.170 0.006 0.000 0.331 243 I C 0.931 176.985 176.117 -0.105 0.000 1.364 243 I CA -0.277 60.948 61.300 -0.125 0.000 1.207 243 I CB 0.314 38.259 38.000 -0.092 0.000 1.298 243 I HN 0.338 nan 8.210 nan 0.000 0.463 244 S N 2.092 117.746 115.700 -0.077 0.000 2.321 244 S HA 0.333 4.807 4.470 0.006 0.000 0.188 244 S C 0.941 175.518 174.600 -0.039 0.000 1.080 244 S CA 0.081 58.261 58.200 -0.033 0.000 1.198 244 S CB -0.326 62.867 63.200 -0.013 0.000 0.926 244 S HN 0.424 nan 8.310 nan 0.000 0.426 245 R N -0.574 119.911 120.500 -0.026 0.000 2.888 245 R HA 0.579 4.923 4.340 0.006 0.000 0.266 245 R C 1.355 177.643 176.300 -0.020 0.000 1.020 245 R CA -0.293 55.798 56.100 -0.014 0.000 0.963 245 R CB 1.144 31.457 30.300 0.022 0.000 1.197 245 R HN 0.461 nan 8.270 nan 0.000 0.481 246 G N 0.256 109.048 108.800 -0.013 0.000 2.402 246 G HA2 -0.225 3.738 3.960 0.006 0.000 0.216 246 G HA3 -0.225 3.738 3.960 0.006 0.000 0.216 246 G C 0.588 175.498 174.900 0.017 0.000 1.162 246 G CA 0.595 45.694 45.100 -0.003 0.000 0.777 246 G HN 0.544 nan 8.290 nan 0.000 0.539 247 D N 0.495 120.907 120.400 0.020 0.000 2.203 247 D HA -0.162 4.481 4.640 0.006 0.000 0.199 247 D C 2.831 179.138 176.300 0.011 0.000 0.997 247 D CA 1.587 55.599 54.000 0.020 0.000 0.863 247 D CB -0.431 40.383 40.800 0.023 0.000 0.928 247 D HN 0.380 nan 8.370 nan 0.000 0.458 248 V N -1.878 118.041 119.914 0.008 0.000 3.141 248 V HA 0.008 4.131 4.120 0.006 0.000 0.265 248 V C 0.948 177.032 176.094 -0.018 0.000 1.126 248 V CA 0.195 62.487 62.300 -0.013 0.000 1.141 248 V CB -0.457 31.357 31.823 -0.015 0.000 0.743 248 V HN -0.145 nan 8.190 nan 0.000 0.492 249 V N 2.325 122.258 119.914 0.033 0.000 2.398 249 V HA 0.388 4.511 4.120 0.006 0.000 0.286 249 V C 0.016 176.147 176.094 0.061 0.000 1.026 249 V CA -0.537 61.804 62.300 0.068 0.000 0.868 249 V CB 1.307 33.219 31.823 0.149 0.000 0.982 249 V HN 0.498 nan 8.190 nan 0.000 0.443 250 N N 3.906 122.650 118.700 0.075 0.000 2.439 250 N HA 0.173 4.916 4.740 0.006 0.000 0.243 250 N C 0.846 176.432 175.510 0.127 0.000 1.088 250 N CA 0.103 53.206 53.050 0.087 0.000 0.940 250 N CB 1.420 39.951 38.487 0.073 0.000 1.180 250 N HN 0.684 nan 8.380 nan 0.000 0.505 251 Q N 1.546 121.412 119.800 0.109 0.000 2.172 251 Q HA -0.079 4.265 4.340 0.006 0.000 0.200 251 Q C 0.366 176.463 176.000 0.162 0.000 0.964 251 Q CA 1.022 56.904 55.803 0.132 0.000 0.855 251 Q CB 0.323 29.136 28.738 0.125 0.000 0.918 251 Q HN 0.540 nan 8.270 nan 0.000 0.444 252 D N 0.425 120.898 120.400 0.122 0.000 2.224 252 D HA -0.112 4.532 4.640 0.006 0.000 0.205 252 D C 1.179 177.553 176.300 0.122 0.000 0.965 252 D CA 0.802 54.852 54.000 0.084 0.000 0.852 252 D CB 0.014 40.825 40.800 0.019 0.000 0.947 252 D HN 0.137 nan 8.370 nan 0.000 0.494 253 D N -0.035 120.443 120.400 0.129 0.000 2.097 253 D HA -0.110 4.533 4.640 0.006 0.000 0.197 253 D C 2.140 178.507 176.300 0.111 0.000 0.984 253 D CA 0.314 54.410 54.000 0.161 0.000 0.826 253 D CB -0.260 40.670 40.800 0.218 0.000 0.973 253 D HN 0.147 nan 8.370 nan 0.000 0.460 254 L N 0.186 121.428 121.223 0.032 0.000 2.079 254 L HA -0.211 4.133 4.340 0.006 0.000 0.210 254 L C 2.243 179.003 176.870 -0.184 0.000 1.081 254 L CA 1.591 56.230 54.840 -0.335 0.000 0.752 254 L CB -0.858 41.047 42.059 -0.258 0.000 0.896 254 L HN 0.079 nan 8.230 nan 0.000 0.433 255 Y N -0.118 120.122 120.300 -0.101 0.000 2.145 255 Y HA -0.324 4.223 4.550 -0.004 0.000 0.286 255 Y C 2.768 178.626 175.900 -0.070 0.000 1.145 255 Y CA 2.101 60.164 58.100 -0.062 0.000 1.148 255 Y CB -0.240 38.211 38.460 -0.014 0.000 0.981 255 Y HN 0.411 nan 8.280 nan 0.000 0.507 256 Q N 0.859 120.763 119.800 0.173 0.000 2.135 256 Q HA -0.173 4.171 4.340 0.006 0.000 0.204 256 Q C 2.168 178.137 176.000 -0.053 0.000 0.981 256 Q CA 2.034 57.890 55.803 0.088 0.000 0.856 256 Q CB -0.645 28.162 28.738 0.115 0.000 0.902 256 Q HN 0.566 nan 8.270 nan 0.000 0.425 257 A N -0.091 122.665 122.820 -0.106 0.000 1.873 257 A HA -0.079 4.244 4.320 0.006 0.000 0.215 257 A C 2.123 179.592 177.584 -0.192 0.000 1.186 257 A CA 1.367 53.313 52.037 -0.151 0.000 0.616 257 A CB -0.722 18.106 19.000 -0.288 0.000 0.823 257 A HN 0.434 nan 8.150 nan 0.000 0.442 258 L N -0.794 120.273 121.223 -0.260 0.000 2.093 258 L HA -0.136 4.207 4.340 0.006 0.000 0.208 258 L C 3.048 179.772 176.870 -0.243 0.000 1.085 258 L CA 0.988 55.683 54.840 -0.241 0.000 0.755 258 L CB -0.446 41.463 42.059 -0.250 0.000 0.904 258 L HN 0.430 nan 8.230 nan 0.000 0.435 259 A N -0.176 122.435 122.820 -0.347 0.000 1.930 259 A HA -0.165 4.159 4.320 0.006 0.000 0.217 259 A C 2.411 179.895 177.584 -0.167 0.000 1.175 259 A CA 1.736 53.577 52.037 -0.327 0.000 0.627 259 A CB -0.511 18.185 19.000 -0.507 0.000 0.815 259 A HN 0.489 nan 8.150 nan 0.000 0.443 260 S N -1.850 113.773 115.700 -0.129 0.000 2.593 260 S HA 0.373 4.847 4.470 0.006 0.000 0.217 260 S C 1.334 175.896 174.600 -0.063 0.000 0.966 260 S CA 0.993 59.150 58.200 -0.072 0.000 0.914 260 S CB -0.333 62.840 63.200 -0.045 0.000 0.776 260 S HN 1.914 nan 8.310 nan 0.000 0.523 261 G N 1.682 110.434 108.800 -0.081 0.000 2.176 261 G HA2 -0.327 3.636 3.960 0.006 0.000 0.252 261 G HA3 -0.327 3.636 3.960 0.006 0.000 0.252 261 G C 0.576 175.441 174.900 -0.059 0.000 1.024 261 G CA 0.580 45.641 45.100 -0.064 0.000 0.755 261 G HN 0.557 nan 8.290 nan 0.000 0.507 262 K N -0.357 120.006 120.400 -0.063 0.000 2.097 262 K HA 0.179 4.503 4.320 0.006 0.000 0.205 262 K C 1.496 178.063 176.600 -0.055 0.000 1.050 262 K CA 1.406 57.665 56.287 -0.046 0.000 0.938 262 K CB -0.080 32.405 32.500 -0.024 0.000 0.718 262 K HN 0.847 nan 8.250 nan 0.000 0.442 263 I N -4.792 115.731 120.570 -0.078 0.000 2.740 263 I HA 0.424 4.598 4.170 0.006 0.000 0.303 263 I C 0.610 176.670 176.117 -0.094 0.000 1.044 263 I CA -0.858 60.391 61.300 -0.084 0.000 1.064 263 I CB 2.112 40.075 38.000 -0.061 0.000 1.249 263 I HN -0.190 nan 8.210 nan 0.000 0.433 264 A N 3.961 126.715 122.820 -0.110 0.000 1.845 264 A HA 0.517 4.840 4.320 0.006 0.000 0.215 264 A C 1.188 178.755 177.584 -0.029 0.000 1.195 264 A CA 1.692 53.685 52.037 -0.074 0.000 0.616 264 A CB -0.567 18.339 19.000 -0.157 0.000 0.832 264 A HN 1.238 nan 8.150 nan 0.000 0.443 265 A N -2.921 119.888 122.820 -0.020 0.000 2.609 265 A HA 0.743 5.066 4.320 0.006 0.000 0.291 265 A C -0.699 176.908 177.584 0.039 0.000 1.096 265 A CA 0.031 52.072 52.037 0.007 0.000 0.684 265 A CB 0.695 19.719 19.000 0.041 0.000 1.282 265 A HN 1.805 nan 8.150 nan 0.000 0.412 266 A N -0.373 122.472 122.820 0.042 0.000 2.486 266 A HA 0.881 5.204 4.320 0.006 0.000 0.300 266 A C -0.207 177.414 177.584 0.061 0.000 1.048 266 A CA -0.063 52.036 52.037 0.104 0.000 0.696 266 A CB 1.713 20.788 19.000 0.125 0.000 1.278 266 A HN 2.282 nan 8.150 nan 0.000 0.405 267 G N 0.887 109.714 108.800 0.045 0.000 2.666 267 G HA2 0.596 4.559 3.960 0.006 0.000 0.303 267 G HA3 0.596 4.559 3.960 0.006 0.000 0.303 267 G C -1.124 173.758 174.900 -0.031 0.000 1.412 267 G CA -0.420 44.677 45.100 -0.004 0.000 0.979 267 G HN 0.681 nan 8.290 nan 0.000 0.507 268 L N 1.444 122.654 121.223 -0.022 0.000 2.362 268 L HA 0.503 4.846 4.340 0.006 0.000 0.271 268 L C 0.288 177.119 176.870 -0.066 0.000 1.002 268 L CA -0.802 54.015 54.840 -0.040 0.000 0.818 268 L CB 2.585 44.641 42.059 -0.005 0.000 1.298 268 L HN 0.624 nan 8.230 nan 0.000 0.420 269 D N 0.590 120.927 120.400 -0.106 0.000 2.423 269 D HA 0.121 4.765 4.640 0.006 0.000 0.208 269 D C -0.256 175.908 176.300 -0.227 0.000 1.068 269 D CA 0.249 54.172 54.000 -0.129 0.000 0.860 269 D CB 0.913 41.637 40.800 -0.126 0.000 0.992 269 D HN 0.247 nan 8.370 nan 0.000 0.504 270 V N -0.970 118.807 119.914 -0.228 0.000 2.823 270 V HA 0.875 4.998 4.120 0.006 0.000 0.312 270 V C -0.176 175.846 176.094 -0.119 0.000 1.072 270 V CA -0.392 61.749 62.300 -0.265 0.000 0.937 270 V CB 1.317 32.943 31.823 -0.328 0.000 1.013 270 V HN 0.143 nan 8.190 nan 0.000 0.430 271 T N -0.349 114.154 114.554 -0.085 0.000 2.787 271 T HA 0.693 5.046 4.350 0.006 0.000 0.297 271 T C -0.520 174.159 174.700 -0.035 0.000 1.221 271 T CA -0.704 61.359 62.100 -0.062 0.000 1.006 271 T CB 1.826 70.639 68.868 -0.092 0.000 1.328 271 T HN 0.819 nan 8.240 nan 0.000 0.509 272 S N 2.914 118.590 115.700 -0.040 0.000 2.640 272 S HA 0.652 5.126 4.470 0.006 0.000 0.320 272 S C -2.396 172.193 174.600 -0.019 0.000 1.097 272 S CA -0.814 57.379 58.200 -0.010 0.000 1.092 272 S CB 1.112 64.317 63.200 0.009 0.000 0.988 272 S HN 0.733 nan 8.310 nan 0.000 0.470 273 P HA 0.495 nan 4.420 nan 0.000 0.310 273 P C -1.044 176.264 177.300 0.012 0.000 1.309 273 P CA -0.772 62.339 63.100 0.017 0.000 0.769 273 P CB 0.925 32.643 31.700 0.029 0.000 1.327 274 E N 0.235 120.457 120.200 0.038 0.000 2.165 274 E HA 0.393 4.746 4.350 0.006 0.000 0.266 274 E C -1.853 174.775 176.600 0.046 0.000 0.889 274 E CA -1.590 54.835 56.400 0.042 0.000 0.756 274 E CB 0.784 30.526 29.700 0.071 0.000 1.131 274 E HN 0.424 nan 8.360 nan 0.000 0.411 275 P HA 0.226 nan 4.420 nan 0.000 0.278 275 P C -0.394 176.913 177.300 0.012 0.000 1.258 275 P CA -0.582 62.532 63.100 0.024 0.000 0.811 275 P CB 0.993 32.709 31.700 0.027 0.000 1.063 276 L N 2.135 123.353 121.223 -0.009 0.000 2.453 276 L HA 0.160 4.504 4.340 0.006 0.000 0.272 276 L C -1.746 175.137 176.870 0.021 0.000 1.182 276 L CA -1.578 53.247 54.840 -0.024 0.000 0.858 276 L CB -0.087 41.923 42.059 -0.082 0.000 1.120 276 L HN 0.315 nan 8.230 nan 0.000 0.474 277 P HA -0.014 nan 4.420 nan 0.000 0.266 277 P C 0.619 177.964 177.300 0.075 0.000 1.195 277 P CA -0.112 63.026 63.100 0.064 0.000 0.768 277 P CB 0.471 32.219 31.700 0.080 0.000 0.838 278 T N -2.149 112.438 114.554 0.055 0.000 3.163 278 T HA -0.108 4.246 4.350 0.006 0.000 0.260 278 T C 0.899 175.635 174.700 0.059 0.000 1.156 278 T CA 0.687 62.818 62.100 0.052 0.000 1.072 278 T CB -0.797 68.094 68.868 0.037 0.000 0.937 278 T HN 0.459 nan 8.240 nan 0.000 0.528 279 N N 0.140 118.877 118.700 0.062 0.000 2.214 279 N HA -0.016 4.727 4.740 0.006 0.000 0.214 279 N C 0.038 175.573 175.510 0.043 0.000 1.132 279 N CA -0.485 52.591 53.050 0.042 0.000 0.856 279 N CB -0.711 37.786 38.487 0.016 0.000 1.020 279 N HN 0.491 nan 8.380 nan 0.000 0.509 280 H N 1.965 121.035 119.070 -0.001 0.000 2.848 280 H HA 0.115 4.685 4.556 0.023 0.000 0.341 280 H C -1.413 173.914 175.328 -0.002 0.000 1.060 280 H CA -0.858 55.185 56.048 -0.009 0.000 1.444 280 H CB 1.548 31.312 29.762 0.003 0.000 1.446 280 H HN -0.084 nan 8.280 nan 0.000 0.583 281 P HA -0.222 nan 4.420 nan 0.000 0.217 281 P C 1.930 179.378 177.300 0.247 0.000 1.162 281 P CA 1.310 64.306 63.100 -0.172 0.000 0.901 281 P CB 0.153 31.461 31.700 -0.653 0.000 0.793 282 L N -2.054 119.445 121.223 0.460 0.000 2.081 282 L HA -0.203 4.140 4.340 0.006 0.000 0.212 282 L C 1.928 178.935 176.870 0.228 0.000 1.080 282 L CA 1.100 56.178 54.840 0.396 0.000 0.754 282 L CB -0.996 41.252 42.059 0.315 0.000 0.893 282 L HN -0.016 nan 8.230 nan 0.000 0.433 283 L N -0.608 120.741 121.223 0.209 0.000 2.633 283 L HA -0.093 4.250 4.340 0.006 0.000 0.235 283 L C 2.423 179.352 176.870 0.098 0.000 1.163 283 L CA 1.714 56.626 54.840 0.120 0.000 0.859 283 L CB -1.590 40.532 42.059 0.104 0.000 0.973 283 L HN 0.399 nan 8.230 nan 0.000 0.451 284 T N -4.466 110.163 114.554 0.124 0.000 3.044 284 T HA 0.194 4.547 4.350 0.006 0.000 0.250 284 T C 0.713 175.455 174.700 0.070 0.000 1.081 284 T CA -0.133 62.024 62.100 0.096 0.000 1.040 284 T CB -0.165 68.770 68.868 0.111 0.000 0.962 284 T HN 0.071 nan 8.240 nan 0.000 0.506 285 L N 1.989 123.249 121.223 0.061 0.000 2.290 285 L HA 0.410 4.753 4.340 0.006 0.000 0.284 285 L C 1.520 178.385 176.870 -0.008 0.000 1.078 285 L CA -0.723 54.113 54.840 -0.006 0.000 0.815 285 L CB 1.095 43.112 42.059 -0.070 0.000 1.162 285 L HN 0.021 nan 8.230 nan 0.000 0.435 286 K N 1.952 122.342 120.400 -0.017 0.000 2.063 286 K HA -0.159 4.164 4.320 0.006 0.000 0.208 286 K C 1.041 177.626 176.600 -0.024 0.000 1.048 286 K CA 1.636 57.913 56.287 -0.017 0.000 0.928 286 K CB -0.101 32.388 32.500 -0.017 0.000 0.713 286 K HN 0.698 nan 8.250 nan 0.000 0.442 287 N N 0.240 118.920 118.700 -0.034 0.000 2.389 287 N HA -0.019 4.724 4.740 0.006 0.000 0.237 287 N C -0.757 174.738 175.510 -0.024 0.000 1.148 287 N CA -0.128 52.905 53.050 -0.029 0.000 0.854 287 N CB -0.267 38.202 38.487 -0.031 0.000 1.115 287 N HN 0.032 nan 8.380 nan 0.000 0.492 288 C N 0.521 119.811 119.300 -0.016 0.000 2.446 288 C HA 0.613 5.077 4.460 0.006 0.000 0.329 288 C C -0.909 174.083 174.990 0.004 0.000 1.166 288 C CA -0.497 58.519 59.018 -0.003 0.000 1.341 288 C CB 0.350 28.090 27.740 -0.000 0.000 1.970 288 C HN 0.161 nan 8.230 nan 0.000 0.452 289 V N 7.533 127.449 119.914 0.003 0.000 2.417 289 V HA 0.556 4.679 4.120 0.006 0.000 0.291 289 V C -0.126 175.965 176.094 -0.005 0.000 1.024 289 V CA -0.273 62.025 62.300 -0.004 0.000 0.861 289 V CB 1.618 33.433 31.823 -0.013 0.000 0.985 289 V HN 0.779 nan 8.190 nan 0.000 0.436 290 I N 5.884 126.450 120.570 -0.006 0.000 2.418 290 I HA 0.456 4.630 4.170 0.006 0.000 0.287 290 I C -0.681 175.428 176.117 -0.014 0.000 1.008 290 I CA -0.281 61.012 61.300 -0.013 0.000 1.104 290 I CB 1.684 39.676 38.000 -0.013 0.000 1.264 290 I HN 0.363 nan 8.210 nan 0.000 0.438 291 L N 7.908 129.118 121.223 -0.022 0.000 2.325 291 L HA 0.503 4.846 4.340 0.006 0.000 0.278 291 L C -2.062 174.806 176.870 -0.004 0.000 1.023 291 L CA -1.661 53.170 54.840 -0.014 0.000 0.811 291 L CB 1.438 43.486 42.059 -0.018 0.000 1.249 291 L HN 0.360 nan 8.230 nan 0.000 0.431 292 P HA 0.016 nan 4.420 nan 0.000 0.218 292 P C -0.338 177.023 177.300 0.103 0.000 1.793 292 P CA -0.178 62.946 63.100 0.040 0.000 0.941 292 P CB -0.263 31.454 31.700 0.029 0.000 1.919 293 H N 1.523 120.579 119.070 -0.024 0.000 2.702 293 H HA -0.143 4.445 4.556 0.054 0.000 0.328 293 H C 0.297 175.605 175.328 -0.032 0.000 1.111 293 H CA 0.438 56.469 56.048 -0.028 0.000 1.109 293 H CB -1.460 28.285 29.762 -0.027 0.000 1.606 293 H HN 0.478 nan 8.280 nan 0.000 0.399 294 I N -2.115 118.537 120.570 0.137 0.000 3.762 294 I HA 0.368 4.542 4.170 0.006 0.000 0.333 294 I C 1.857 177.998 176.117 0.041 0.000 1.566 294 I CA 0.040 61.371 61.300 0.053 0.000 1.129 294 I CB 0.522 38.529 38.000 0.012 0.000 1.218 294 I HN 0.276 nan 8.210 nan 0.000 0.456 295 G N 2.406 111.261 108.800 0.092 0.000 2.574 295 G HA2 -0.348 3.615 3.960 0.006 0.000 0.220 295 G HA3 -0.348 3.615 3.960 0.006 0.000 0.220 295 G C 1.503 176.410 174.900 0.011 0.000 1.173 295 G CA 1.548 46.679 45.100 0.052 0.000 0.772 295 G HN 0.623 nan 8.290 nan 0.000 0.585 296 S N -0.279 115.419 115.700 -0.004 0.000 2.557 296 S HA 0.591 5.064 4.470 0.006 0.000 0.223 296 S C 1.198 175.770 174.600 -0.046 0.000 0.969 296 S CA 0.525 58.708 58.200 -0.027 0.000 0.927 296 S CB 0.608 63.787 63.200 -0.036 0.000 0.806 296 S HN 0.669 nan 8.310 nan 0.000 0.489 297 A N 2.738 125.527 122.820 -0.051 0.000 3.030 297 A HA 0.479 4.803 4.320 0.006 0.000 0.273 297 A C 0.700 178.216 177.584 -0.113 0.000 1.841 297 A CA 0.033 52.020 52.037 -0.084 0.000 1.479 297 A CB -1.293 17.662 19.000 -0.075 0.000 1.048 297 A HN 0.605 nan 8.150 nan 0.000 0.612 298 T N -2.582 111.906 114.554 -0.111 0.000 2.893 298 T HA 0.459 4.812 4.350 0.006 0.000 0.293 298 T C 0.839 175.474 174.700 -0.109 0.000 1.027 298 T CA -0.641 61.384 62.100 -0.126 0.000 0.988 298 T CB 0.780 69.627 68.868 -0.036 0.000 1.043 298 T HN 0.471 nan 8.240 nan 0.000 0.461 299 H N 2.746 121.811 119.070 -0.009 0.000 2.267 299 H HA -0.200 4.361 4.556 0.009 0.000 0.291 299 H C 2.520 177.841 175.328 -0.012 0.000 1.094 299 H CA 2.630 58.672 56.048 -0.010 0.000 1.227 299 H CB -0.061 29.696 29.762 -0.009 0.000 1.351 299 H HN 0.759 nan 8.280 nan 0.000 0.483 300 R N 0.734 121.306 120.500 0.120 0.000 2.096 300 R HA -0.076 4.267 4.340 0.006 0.000 0.235 300 R C 2.004 178.318 176.300 0.024 0.000 1.127 300 R CA 1.878 58.012 56.100 0.057 0.000 0.968 300 R CB -0.854 29.472 30.300 0.043 0.000 0.861 300 R HN 0.156 nan 8.270 nan 0.000 0.440 301 T N 1.004 115.563 114.554 0.009 0.000 2.770 301 T HA 0.029 4.383 4.350 0.006 0.000 0.263 301 T C 1.911 176.601 174.700 -0.016 0.000 1.039 301 T CA 0.845 62.939 62.100 -0.009 0.000 1.142 301 T CB -0.103 68.754 68.868 -0.017 0.000 0.868 301 T HN 0.183 nan 8.240 nan 0.000 0.435 302 R N 1.619 122.106 120.500 -0.022 0.000 2.096 302 R HA 0.043 4.386 4.340 0.006 0.000 0.235 302 R C 2.224 178.517 176.300 -0.012 0.000 1.127 302 R CA 0.808 56.892 56.100 -0.027 0.000 0.968 302 R CB -0.894 29.382 30.300 -0.041 0.000 0.861 302 R HN 0.331 nan 8.270 nan 0.000 0.440 303 N N 0.135 118.838 118.700 0.004 0.000 2.244 303 N HA -0.085 4.659 4.740 0.006 0.000 0.183 303 N C 1.336 176.845 175.510 -0.001 0.000 1.016 303 N CA 1.457 54.512 53.050 0.009 0.000 0.866 303 N CB -0.027 38.474 38.487 0.024 0.000 0.980 303 N HN 0.179 nan 8.380 nan 0.000 0.430 304 T N 0.830 115.381 114.554 -0.005 0.000 2.851 304 T HA 0.045 4.399 4.350 0.006 0.000 0.262 304 T C 2.092 176.781 174.700 -0.019 0.000 1.043 304 T CA 0.664 62.757 62.100 -0.012 0.000 1.140 304 T CB 0.037 68.897 68.868 -0.013 0.000 0.872 304 T HN 0.188 nan 8.240 nan 0.000 0.446 305 M N 1.123 120.710 119.600 -0.023 0.000 2.080 305 M HA -0.136 4.348 4.480 0.006 0.000 0.260 305 M C 2.707 178.995 176.300 -0.020 0.000 1.068 305 M CA 1.304 56.588 55.300 -0.028 0.000 1.109 305 M CB -0.519 32.062 32.600 -0.032 0.000 1.342 305 M HN 0.190 nan 8.290 nan 0.000 0.405 306 S N 0.576 116.267 115.700 -0.015 0.000 2.359 306 S HA -0.163 4.310 4.470 0.006 0.000 0.224 306 S C 1.741 176.337 174.600 -0.007 0.000 1.035 306 S CA 1.399 59.593 58.200 -0.010 0.000 1.018 306 S CB -0.275 62.920 63.200 -0.008 0.000 0.876 306 S HN 0.365 nan 8.310 nan 0.000 0.448 307 L N 1.154 122.372 121.223 -0.009 0.000 2.093 307 L HA 0.114 4.457 4.340 0.006 0.000 0.208 307 L C 2.079 178.944 176.870 -0.008 0.000 1.085 307 L CA 1.557 56.393 54.840 -0.007 0.000 0.755 307 L CB -0.847 41.207 42.059 -0.008 0.000 0.904 307 L HN 0.428 nan 8.230 nan 0.000 0.435 308 L N -0.094 121.121 121.223 -0.014 0.000 2.027 308 L HA -0.013 4.330 4.340 0.006 0.000 0.206 308 L C 2.513 179.379 176.870 -0.007 0.000 1.074 308 L CA 2.006 56.835 54.840 -0.018 0.000 0.745 308 L CB -1.057 40.980 42.059 -0.037 0.000 0.898 308 L HN 0.247 nan 8.230 nan 0.000 0.433 309 A N -0.496 122.323 122.820 -0.002 0.000 1.978 309 A HA -0.150 4.174 4.320 0.006 0.000 0.220 309 A C 2.401 179.996 177.584 0.019 0.000 1.170 309 A CA 1.882 53.928 52.037 0.015 0.000 0.636 309 A CB -1.073 17.937 19.000 0.017 0.000 0.810 309 A HN 0.599 nan 8.150 nan 0.000 0.448 310 A N -0.030 122.796 122.820 0.010 0.000 1.898 310 A HA -0.108 4.216 4.320 0.006 0.000 0.214 310 A C 1.921 179.513 177.584 0.013 0.000 1.183 310 A CA 1.461 53.505 52.037 0.011 0.000 0.622 310 A CB -0.469 18.534 19.000 0.005 0.000 0.824 310 A HN 0.523 nan 8.150 nan 0.000 0.444 311 N N 0.835 119.540 118.700 0.008 0.000 2.142 311 N HA -0.130 4.613 4.740 0.006 0.000 0.186 311 N C 1.345 176.864 175.510 0.014 0.000 1.023 311 N CA 1.348 54.403 53.050 0.008 0.000 0.852 311 N CB -0.600 37.888 38.487 0.001 0.000 0.998 311 N HN 0.422 nan 8.380 nan 0.000 0.424 312 N N 1.137 119.848 118.700 0.018 0.000 2.094 312 N HA -0.144 4.600 4.740 0.006 0.000 0.191 312 N C 1.752 177.283 175.510 0.036 0.000 1.023 312 N CA 0.580 53.649 53.050 0.031 0.000 0.857 312 N CB -0.531 37.982 38.487 0.043 0.000 1.013 312 N HN 0.203 nan 8.380 nan 0.000 0.426 313 L N 0.527 121.771 121.223 0.035 0.000 2.027 313 L HA 0.019 4.362 4.340 0.006 0.000 0.206 313 L C 1.942 178.832 176.870 0.034 0.000 1.074 313 L CA 1.185 56.049 54.840 0.040 0.000 0.745 313 L CB -0.364 41.721 42.059 0.042 0.000 0.898 313 L HN 0.129 nan 8.230 nan 0.000 0.433 314 L N -0.665 120.574 121.223 0.025 0.000 2.046 314 L HA -0.171 4.172 4.340 0.006 0.000 0.208 314 L C 2.687 179.566 176.870 0.015 0.000 1.077 314 L CA 1.156 56.007 54.840 0.018 0.000 0.747 314 L CB -0.969 41.097 42.059 0.012 0.000 0.896 314 L HN 0.364 nan 8.230 nan 0.000 0.432 315 A N 0.310 123.139 122.820 0.016 0.000 1.930 315 A HA -0.095 4.229 4.320 0.006 0.000 0.217 315 A C 2.335 179.930 177.584 0.018 0.000 1.175 315 A CA 1.588 53.633 52.037 0.014 0.000 0.627 315 A CB -1.129 17.880 19.000 0.015 0.000 0.815 315 A HN 0.440 nan 8.150 nan 0.000 0.443 316 G N -0.868 107.947 108.800 0.025 0.000 2.598 316 G HA2 0.069 4.032 3.960 0.006 0.000 0.215 316 G HA3 0.069 4.032 3.960 0.006 0.000 0.215 316 G C 1.378 176.295 174.900 0.030 0.000 1.131 316 G CA 0.765 45.882 45.100 0.030 0.000 0.785 316 G HN 0.434 nan 8.290 nan 0.000 0.539 317 L N -0.978 120.260 121.223 0.025 0.000 2.253 317 L HA 0.211 4.554 4.340 0.006 0.000 0.205 317 L C 2.818 179.686 176.870 -0.003 0.000 1.078 317 L CA 0.336 55.186 54.840 0.017 0.000 0.805 317 L CB -0.001 42.067 42.059 0.015 0.000 0.963 317 L HN 0.031 nan 8.230 nan 0.000 0.459 318 R N 0.124 120.623 120.500 -0.001 0.000 2.299 318 R HA 0.134 4.478 4.340 0.006 0.000 0.197 318 R C 1.099 177.398 176.300 -0.002 0.000 0.971 318 R CA 0.608 56.704 56.100 -0.007 0.000 1.030 318 R CB 0.111 30.408 30.300 -0.005 0.000 0.932 318 R HN 0.387 nan 8.270 nan 0.000 0.477 319 G N 1.520 110.323 108.800 0.004 0.000 2.147 319 G HA2 -0.294 3.670 3.960 0.006 0.000 0.244 319 G HA3 -0.294 3.670 3.960 0.006 0.000 0.244 319 G C -0.342 174.563 174.900 0.007 0.000 1.005 319 G CA 0.028 45.133 45.100 0.007 0.000 0.713 319 G HN 0.383 nan 8.290 nan 0.000 0.515 320 E N 0.270 120.475 120.200 0.008 0.000 2.250 320 E HA 0.479 4.832 4.350 0.006 0.000 0.265 320 E C -2.368 174.239 176.600 0.012 0.000 1.033 320 E CA -2.146 54.259 56.400 0.008 0.000 0.888 320 E CB 0.979 30.683 29.700 0.006 0.000 1.151 320 E HN 0.112 nan 8.360 nan 0.000 0.412 321 P HA -0.004 nan 4.420 nan 0.000 0.267 321 P C -0.930 176.380 177.300 0.016 0.000 1.205 321 P CA 0.592 63.700 63.100 0.014 0.000 0.765 321 P CB 0.380 32.086 31.700 0.011 0.000 0.828 322 M N 5.746 125.359 119.600 0.023 0.000 2.249 322 M HA 0.230 4.714 4.480 0.006 0.000 0.351 322 M C -1.142 175.171 176.300 0.021 0.000 1.180 322 M CA -1.643 53.673 55.300 0.025 0.000 1.127 322 M CB 0.847 33.470 32.600 0.040 0.000 1.546 322 M HN 0.270 nan 8.290 nan 0.000 0.461 323 P HA -0.101 nan 4.420 nan 0.000 0.216 323 P C 0.005 177.300 177.300 -0.008 0.000 1.150 323 P CA 1.033 64.132 63.100 -0.002 0.000 0.837 323 P CB 0.298 31.991 31.700 -0.011 0.000 0.786 324 S N -0.531 115.167 115.700 -0.003 0.000 2.383 324 S HA 0.239 4.712 4.470 0.006 0.000 0.196 324 S C -1.079 173.582 174.600 0.101 0.000 1.364 324 S CA -0.672 57.515 58.200 -0.021 0.000 1.212 324 S CB -0.167 62.938 63.200 -0.157 0.000 1.171 324 S HN -0.022 nan 8.310 nan 0.000 0.456 325 E N 3.459 123.761 120.200 0.171 0.000 2.183 325 E HA 0.520 4.874 4.350 0.006 0.000 0.271 325 E C -1.037 175.723 176.600 0.267 0.000 0.919 325 E CA -0.892 55.633 56.400 0.209 0.000 0.781 325 E CB 1.054 30.816 29.700 0.103 0.000 1.140 325 E HN 0.501 nan 8.360 nan 0.000 0.402 326 L N 4.150 125.452 121.223 0.132 0.000 2.305 326 L HA 0.316 4.659 4.340 0.006 0.000 0.281 326 L C -0.227 176.611 176.870 -0.052 0.000 1.085 326 L CA 0.088 54.858 54.840 -0.116 0.000 0.813 326 L CB 0.643 42.432 42.059 -0.450 0.000 1.157 326 L HN 0.532 nan 8.230 nan 0.000 0.436 327 K N 0.000 120.376 120.400 -0.040 0.000 2.780 327 K HA 0.000 4.323 4.320 0.006 0.000 0.191 327 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 327 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543