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 1ryz_1_A DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.626 174.600 0.043 0.000 1.055 4 S CA 0.000 58.232 58.200 0.054 0.000 1.107 4 S CB 0.000 63.222 63.200 0.037 0.000 0.593 5 D N 0.449 120.875 120.400 0.044 0.000 2.871 5 D HA 0.314 4.989 4.640 0.060 0.000 0.291 5 D C 0.124 176.450 176.300 0.044 0.000 1.150 5 D CA 1.457 55.477 54.000 0.032 0.000 0.999 5 D CB 1.731 42.540 40.800 0.015 0.000 1.452 5 D HN 0.538 nan 8.370 nan 0.000 0.465 6 V N 0.003 119.945 119.914 0.047 0.000 2.668 6 V HA 0.410 4.566 4.120 0.060 0.000 0.304 6 V C 0.698 176.851 176.094 0.100 0.000 1.071 6 V CA -1.022 61.321 62.300 0.073 0.000 0.894 6 V CB 1.404 33.240 31.823 0.021 0.000 1.008 6 V HN 0.016 nan 8.190 nan 0.000 0.425 7 F N 4.318 124.277 119.950 0.014 0.000 1.995 7 F HA -0.079 4.485 4.527 0.060 0.000 0.300 7 F C 2.289 178.036 175.800 -0.087 0.000 1.256 7 F CA 2.737 60.701 58.000 -0.060 0.000 1.191 7 F CB -0.648 38.216 39.000 -0.228 0.000 0.950 7 F HN 0.855 nan 8.300 nan 0.000 0.517 8 H N 0.277 119.025 119.070 -0.536 0.000 2.414 8 H HA -0.246 4.347 4.556 0.061 0.000 0.290 8 H C 2.129 177.020 175.328 -0.728 0.000 1.125 8 H CA 2.333 57.927 56.048 -0.756 0.000 1.207 8 H CB -1.298 28.164 29.762 -0.499 0.000 1.356 8 H HN 0.390 nan 8.280 nan 0.000 0.494 9 L N -1.455 119.446 121.223 -0.536 0.000 2.062 9 L HA 0.187 4.563 4.340 0.060 0.000 0.202 9 L C 1.140 177.589 176.870 -0.702 0.000 1.079 9 L CA 0.620 55.141 54.840 -0.531 0.000 0.755 9 L CB -0.340 41.508 42.059 -0.352 0.000 0.913 9 L HN 0.589 nan 8.230 nan 0.000 0.445 10 G N 1.085 109.633 108.800 -0.420 0.000 2.799 10 G HA2 -0.150 3.846 3.960 0.060 0.000 0.271 10 G HA3 -0.150 3.846 3.960 0.060 0.000 0.271 10 G C -0.855 173.947 174.900 -0.163 0.000 1.067 10 G CA -0.384 44.555 45.100 -0.269 0.000 1.251 10 G HN 0.141 nan 8.290 nan 0.000 0.560 11 L N -0.080 121.091 121.223 -0.088 0.000 2.710 11 L HA 0.805 5.181 4.340 0.060 0.000 0.260 11 L C 0.719 177.573 176.870 -0.027 0.000 0.993 11 L CA -0.597 54.211 54.840 -0.054 0.000 0.877 11 L CB 2.081 44.101 42.059 -0.065 0.000 1.461 11 L HN 0.646 nan 8.230 nan 0.000 0.413 12 T N -2.728 111.816 114.554 -0.017 0.000 2.664 12 T HA 0.446 4.832 4.350 0.060 0.000 0.232 12 T C 0.485 175.179 174.700 -0.009 0.000 0.958 12 T CA -0.227 61.869 62.100 -0.008 0.000 1.095 12 T CB 1.431 70.297 68.868 -0.003 0.000 1.938 12 T HN 0.478 nan 8.240 nan 0.000 0.536 13 K N 0.091 120.487 120.400 -0.007 0.000 2.312 13 K HA 0.327 4.682 4.320 0.060 0.000 0.206 13 K C 2.083 178.677 176.600 -0.009 0.000 1.121 13 K CA 0.542 56.825 56.287 -0.007 0.000 0.923 13 K CB -0.567 31.931 32.500 -0.004 0.000 1.162 13 K HN 0.483 nan 8.250 nan 0.000 0.478 14 N N 1.055 119.750 118.700 -0.009 0.000 2.513 14 N HA -0.162 4.614 4.740 0.060 0.000 0.187 14 N C 1.160 176.663 175.510 -0.013 0.000 1.056 14 N CA 1.279 54.323 53.050 -0.010 0.000 0.907 14 N CB -0.026 38.456 38.487 -0.008 0.000 0.954 14 N HN 0.258 nan 8.380 nan 0.000 0.445 15 D N -0.333 120.058 120.400 -0.015 0.000 2.183 15 D HA -0.059 4.617 4.640 0.060 0.000 0.203 15 D C 0.706 176.993 176.300 -0.020 0.000 0.969 15 D CA 0.790 54.778 54.000 -0.021 0.000 0.842 15 D CB 0.253 41.039 40.800 -0.023 0.000 0.957 15 D HN 0.411 nan 8.370 nan 0.000 0.484 16 L N 0.599 121.812 121.223 -0.016 0.000 3.017 16 L HA 0.250 4.626 4.340 0.060 0.000 0.255 16 L C 0.005 176.866 176.870 -0.014 0.000 1.247 16 L CA -0.361 54.470 54.840 -0.014 0.000 1.038 16 L CB 0.326 42.376 42.059 -0.015 0.000 1.380 16 L HN -0.275 nan 8.230 nan 0.000 0.548 17 Q N 1.561 121.353 119.800 -0.013 0.000 2.329 17 Q HA -0.297 4.079 4.340 0.060 0.000 0.325 17 Q C 1.461 177.453 176.000 -0.014 0.000 1.228 17 Q CA 1.209 57.005 55.803 -0.011 0.000 0.979 17 Q CB -1.676 27.057 28.738 -0.008 0.000 1.246 17 Q HN 0.941 nan 8.270 nan 0.000 0.470 18 G N -1.229 107.561 108.800 -0.017 0.000 2.363 18 G HA2 -0.336 3.660 3.960 0.060 0.000 0.238 18 G HA3 -0.336 3.660 3.960 0.060 0.000 0.238 18 G C 0.415 175.296 174.900 -0.031 0.000 1.062 18 G CA 0.308 45.395 45.100 -0.021 0.000 0.629 18 G HN 1.555 nan 8.290 nan 0.000 0.514 19 A N 0.416 123.217 122.820 -0.032 0.000 2.517 19 A HA 0.266 4.622 4.320 0.060 0.000 0.286 19 A C 1.385 178.926 177.584 -0.072 0.000 0.908 19 A CA 2.333 54.342 52.037 -0.046 0.000 1.089 19 A CB -0.074 18.904 19.000 -0.038 0.000 0.754 19 A HN 1.950 nan 8.150 nan 0.000 0.410 20 Q N 2.226 121.972 119.800 -0.090 0.000 2.280 20 Q HA 0.521 4.896 4.340 0.060 0.000 0.228 20 Q C 0.243 176.118 176.000 -0.208 0.000 0.857 20 Q CA 0.466 56.194 55.803 -0.124 0.000 0.939 20 Q CB 0.260 28.945 28.738 -0.088 0.000 1.114 20 Q HN 0.746 nan 8.270 nan 0.000 0.514 21 L N 0.217 121.325 121.223 -0.192 0.000 2.303 21 L HA 0.948 5.324 4.340 0.060 0.000 0.266 21 L C -1.600 175.132 176.870 -0.231 0.000 1.011 21 L CA -0.864 53.825 54.840 -0.251 0.000 0.818 21 L CB 2.100 44.069 42.059 -0.150 0.000 1.326 21 L HN 0.136 nan 8.230 nan 0.000 0.435 22 A N 3.512 126.181 122.820 -0.253 0.000 2.604 22 A HA 0.625 4.981 4.320 0.060 0.000 0.295 22 A C -1.549 176.038 177.584 0.005 0.000 1.067 22 A CA -0.526 51.447 52.037 -0.107 0.000 0.683 22 A CB 1.202 20.143 19.000 -0.097 0.000 1.281 22 A HN 0.596 nan 8.150 nan 0.000 0.407 23 I N 1.874 122.474 120.570 0.051 0.000 2.354 23 I HA 0.495 4.701 4.170 0.060 0.000 0.292 23 I C -0.368 175.812 176.117 0.105 0.000 0.989 23 I CA -0.954 60.390 61.300 0.073 0.000 1.188 23 I CB 1.841 39.866 38.000 0.041 0.000 1.342 23 I HN 0.522 nan 8.210 nan 0.000 0.457 24 V N 4.948 124.933 119.914 0.119 0.000 2.340 24 V HA 0.496 4.652 4.120 0.060 0.000 0.277 24 V C -2.687 173.447 176.094 0.067 0.000 1.017 24 V CA -1.804 60.562 62.300 0.109 0.000 0.820 24 V CB 1.038 32.944 31.823 0.137 0.000 1.028 24 V HN 0.560 nan 8.190 nan 0.000 0.436 25 P HA 0.277 nan 4.420 nan 0.000 0.253 25 P C 1.323 178.630 177.300 0.011 0.000 1.667 25 P CA 0.436 63.549 63.100 0.022 0.000 1.118 25 P CB 1.144 32.849 31.700 0.008 0.000 1.595 26 G N 4.925 113.731 108.800 0.010 0.000 2.985 26 G HA2 -0.351 3.645 3.960 0.060 0.000 0.304 26 G HA3 -0.351 3.645 3.960 0.060 0.000 0.304 26 G C 0.404 175.285 174.900 -0.031 0.000 1.164 26 G CA 1.233 46.327 45.100 -0.009 0.000 0.988 26 G HN 0.568 nan 8.290 nan 0.000 0.737 27 D N 1.159 121.540 120.400 -0.031 0.000 2.348 27 D HA 0.316 4.992 4.640 0.060 0.000 0.253 27 D C -0.279 176.001 176.300 -0.034 0.000 1.161 27 D CA -1.415 52.560 54.000 -0.042 0.000 0.876 27 D CB 1.435 42.211 40.800 -0.041 0.000 1.160 27 D HN 0.118 nan 8.370 nan 0.000 0.459 28 P HA -0.138 nan 4.420 nan 0.000 0.217 28 P C 0.547 177.839 177.300 -0.015 0.000 1.151 28 P CA 0.983 64.079 63.100 -0.007 0.000 0.828 28 P CB 0.223 31.921 31.700 -0.003 0.000 0.788 29 E N -0.219 119.965 120.200 -0.027 0.000 2.455 29 E HA -0.117 4.269 4.350 0.060 0.000 0.202 29 E C 1.892 178.454 176.600 -0.064 0.000 1.045 29 E CA 0.748 57.126 56.400 -0.037 0.000 0.872 29 E CB -0.527 29.152 29.700 -0.034 0.000 0.792 29 E HN 0.284 nan 8.360 nan 0.000 0.542 30 R N -0.430 120.030 120.500 -0.068 0.000 2.437 30 R HA 0.148 4.524 4.340 0.060 0.000 0.257 30 R C 1.261 177.489 176.300 -0.121 0.000 0.927 30 R CA -0.038 56.010 56.100 -0.087 0.000 1.078 30 R CB 0.642 30.906 30.300 -0.061 0.000 1.161 30 R HN 0.066 nan 8.270 nan 0.000 0.529 31 V N 0.823 120.657 119.914 -0.133 0.000 2.358 31 V HA -0.236 3.920 4.120 0.060 0.000 0.246 31 V C 2.174 178.005 176.094 -0.439 0.000 1.047 31 V CA 2.019 64.206 62.300 -0.188 0.000 1.035 31 V CB -0.273 31.502 31.823 -0.080 0.000 0.658 31 V HN 0.315 nan 8.190 nan 0.000 0.452 32 E N 1.167 121.022 120.200 -0.575 0.000 2.035 32 E HA -0.258 4.128 4.350 0.060 0.000 0.204 32 E C 1.653 177.952 176.600 -0.501 0.000 1.025 32 E CA 1.552 57.470 56.400 -0.802 0.000 0.835 32 E CB -0.209 29.187 29.700 -0.506 0.000 0.764 32 E HN 0.445 nan 8.360 nan 0.000 0.457 33 K N 0.062 120.285 120.400 -0.295 0.000 3.277 33 K HA 0.039 4.395 4.320 0.060 0.000 0.291 33 K C 0.557 177.065 176.600 -0.153 0.000 0.994 33 K CA 0.210 56.380 56.287 -0.195 0.000 1.147 33 K CB 0.003 32.420 32.500 -0.138 0.000 1.185 33 K HN 0.360 nan 8.250 nan 0.000 0.422 34 I N -1.587 118.879 120.570 -0.173 0.000 3.859 34 I HA -0.051 4.155 4.170 0.060 0.000 0.266 34 I C 1.819 177.878 176.117 -0.097 0.000 1.132 34 I CA 0.227 61.463 61.300 -0.107 0.000 1.361 34 I CB -0.138 37.813 38.000 -0.082 0.000 1.690 34 I HN 0.075 nan 8.210 nan 0.000 0.424 35 A N 1.171 123.911 122.820 -0.133 0.000 2.032 35 A HA -0.207 4.149 4.320 0.060 0.000 0.221 35 A C 2.266 179.815 177.584 -0.057 0.000 1.165 35 A CA 2.142 54.143 52.037 -0.060 0.000 0.645 35 A CB -0.709 18.265 19.000 -0.043 0.000 0.807 35 A HN 0.484 nan 8.150 nan 0.000 0.453 36 A N -0.835 121.910 122.820 -0.124 0.000 2.067 36 A HA 0.084 4.440 4.320 0.060 0.000 0.219 36 A C 1.872 179.429 177.584 -0.045 0.000 1.158 36 A CA 1.307 53.294 52.037 -0.084 0.000 0.661 36 A CB -0.272 18.658 19.000 -0.118 0.000 0.801 36 A HN 0.398 nan 8.150 nan 0.000 0.452 37 L N -1.149 120.047 121.223 -0.045 0.000 2.209 37 L HA 0.097 4.473 4.340 0.060 0.000 0.207 37 L C 1.655 178.519 176.870 -0.011 0.000 1.094 37 L CA 0.921 55.745 54.840 -0.027 0.000 0.790 37 L CB -1.421 40.621 42.059 -0.029 0.000 0.932 37 L HN 0.443 nan 8.230 nan 0.000 0.447 38 M N -1.054 118.544 119.600 -0.004 0.000 1.898 38 M HA 0.109 4.625 4.480 0.060 0.000 0.191 38 M C 0.279 176.588 176.300 0.015 0.000 1.181 38 M CA -0.272 55.032 55.300 0.007 0.000 0.990 38 M CB 0.167 32.776 32.600 0.014 0.000 1.143 38 M HN -0.099 nan 8.290 nan 0.000 0.540 39 D N 0.208 120.620 120.400 0.021 0.000 2.506 39 D HA 0.167 4.843 4.640 0.060 0.000 0.272 39 D C -0.550 175.776 176.300 0.044 0.000 1.214 39 D CA -0.305 53.711 54.000 0.026 0.000 1.067 39 D CB 0.370 41.182 40.800 0.019 0.000 1.117 39 D HN 0.348 nan 8.370 nan 0.000 0.578 40 K N 0.683 121.109 120.400 0.043 0.000 4.383 40 K HA -0.142 4.214 4.320 0.060 0.000 0.270 40 K C -2.093 174.561 176.600 0.091 0.000 0.733 40 K CA 0.097 56.417 56.287 0.055 0.000 0.636 40 K CB -1.233 31.290 32.500 0.039 0.000 1.999 40 K HN 0.227 nan 8.250 nan 0.000 0.403 41 P HA 0.047 nan 4.420 nan 0.000 0.271 41 P C -0.449 177.065 177.300 0.357 0.000 1.380 41 P CA -0.024 63.223 63.100 0.245 0.000 0.992 41 P CB 0.783 32.595 31.700 0.188 0.000 1.230 42 V N 5.125 125.187 119.914 0.247 0.000 2.448 42 V HA 0.233 4.389 4.120 0.060 0.000 0.295 42 V C 0.823 176.664 176.094 -0.422 0.000 1.025 42 V CA -0.841 61.453 62.300 -0.011 0.000 0.859 42 V CB 1.841 33.639 31.823 -0.042 0.000 0.988 42 V HN 0.430 nan 8.190 nan 0.000 0.431 43 K N 3.828 123.498 120.400 -1.217 0.000 2.319 43 K HA 0.348 4.704 4.320 0.060 0.000 0.265 43 K C 0.140 176.250 176.600 -0.817 0.000 1.000 43 K CA -0.001 55.113 56.287 -1.955 0.000 0.943 43 K CB 0.595 32.031 32.500 -1.773 0.000 0.950 43 K HN 0.657 nan 8.250 nan 0.000 0.485 44 L N 1.559 122.394 121.223 -0.646 0.000 3.227 44 L HA 0.356 4.732 4.340 0.060 0.000 0.287 44 L C -0.085 176.691 176.870 -0.156 0.000 1.161 44 L CA -0.072 54.594 54.840 -0.291 0.000 1.048 44 L CB 1.098 43.048 42.059 -0.182 0.000 1.541 44 L HN 0.834 nan 8.230 nan 0.000 0.590 45 A N -0.715 122.023 122.820 -0.136 0.000 2.456 45 A HA 0.655 5.011 4.320 0.060 0.000 0.294 45 A C -1.214 176.444 177.584 0.123 0.000 1.057 45 A CA -0.050 52.016 52.037 0.049 0.000 0.623 45 A CB 1.413 20.455 19.000 0.070 0.000 1.338 45 A HN -0.167 nan 8.150 nan 0.000 0.464 46 S N -1.189 114.696 115.700 0.308 0.000 2.388 46 S HA 0.537 5.043 4.470 0.060 0.000 0.279 46 S C -0.865 173.926 174.600 0.319 0.000 0.987 46 S CA -0.220 58.135 58.200 0.258 0.000 0.993 46 S CB 0.022 63.299 63.200 0.129 0.000 1.207 46 S HN 0.933 nan 8.310 nan 0.000 0.425 47 H N 3.404 122.499 119.070 0.042 0.000 2.162 47 H HA 0.536 5.128 4.556 0.061 0.000 0.228 47 H C 1.829 177.165 175.328 0.014 0.000 0.941 47 H CA 0.307 56.363 56.048 0.013 0.000 1.213 47 H CB 0.162 29.915 29.762 -0.016 0.000 1.318 47 H HN 0.401 nan 8.280 nan 0.000 0.496 48 R N -0.574 120.036 120.500 0.183 0.000 2.350 48 R HA 0.281 4.657 4.340 0.060 0.000 0.199 48 R C 0.197 176.426 176.300 -0.117 0.000 0.876 48 R CA 0.599 56.710 56.100 0.020 0.000 1.062 48 R CB 1.317 31.630 30.300 0.021 0.000 1.263 48 R HN 0.264 nan 8.270 nan 0.000 0.641 49 E N -0.719 119.344 120.200 -0.230 0.000 1.898 49 E HA 0.100 4.486 4.350 0.060 0.000 0.203 49 E C -0.388 176.092 176.600 -0.199 0.000 1.004 49 E CA 0.012 56.259 56.400 -0.255 0.000 1.292 49 E CB -0.201 29.260 29.700 -0.399 0.000 3.886 49 E HN 0.029 nan 8.360 nan 0.000 0.918 50 F N 3.081 123.048 119.950 0.028 0.000 2.616 50 F HA 0.095 4.657 4.527 0.058 0.000 0.331 50 F C 0.528 176.347 175.800 0.031 0.000 1.309 50 F CA 0.637 58.642 58.000 0.008 0.000 1.068 50 F CB -0.284 38.685 39.000 -0.051 0.000 1.464 50 F HN -0.371 nan 8.300 nan 0.000 0.667 51 T N 1.681 116.352 114.554 0.195 0.000 3.016 51 T HA 0.181 4.567 4.350 0.060 0.000 0.335 51 T C 0.220 175.088 174.700 0.279 0.000 1.176 51 T CA -0.752 61.483 62.100 0.225 0.000 0.987 51 T CB 0.096 69.099 68.868 0.226 0.000 1.073 51 T HN 0.495 nan 8.240 nan 0.000 0.547 52 S N 2.286 118.100 115.700 0.189 0.000 2.585 52 S HA 0.550 5.056 4.470 0.060 0.000 0.273 52 S C -0.878 173.837 174.600 0.190 0.000 1.339 52 S CA -0.750 57.550 58.200 0.167 0.000 1.028 52 S CB 0.755 63.986 63.200 0.051 0.000 0.906 52 S HN 0.716 nan 8.310 nan 0.000 0.528 53 W N 0.935 122.250 121.300 0.025 0.000 3.216 53 W HA 0.420 5.116 4.660 0.060 0.000 0.335 53 W C -0.182 176.344 176.519 0.011 0.000 1.077 53 W CA -0.692 56.664 57.345 0.018 0.000 1.252 53 W CB 1.635 31.105 29.460 0.017 0.000 1.312 53 W HN 0.772 nan 8.180 nan 0.000 0.446 54 R N 2.737 123.325 120.500 0.145 0.000 2.441 54 R HA 0.838 5.214 4.340 0.060 0.000 0.284 54 R C -0.255 176.137 176.300 0.153 0.000 1.070 54 R CA 0.169 56.332 56.100 0.105 0.000 1.047 54 R CB 0.827 31.138 30.300 0.019 0.000 1.016 54 R HN 0.522 nan 8.270 nan 0.000 0.477 55 A N 2.753 125.637 122.820 0.107 0.000 2.588 55 A HA 0.475 4.831 4.320 0.060 0.000 0.290 55 A C -1.560 176.054 177.584 0.050 0.000 1.136 55 A CA -0.737 51.355 52.037 0.093 0.000 0.681 55 A CB 1.735 20.795 19.000 0.100 0.000 1.282 55 A HN 0.738 nan 8.150 nan 0.000 0.421 56 E N -0.724 119.499 120.200 0.038 0.000 2.392 56 E HA 0.731 5.117 4.350 0.060 0.000 0.269 56 E C -2.257 174.351 176.600 0.013 0.000 0.924 56 E CA -0.675 55.737 56.400 0.020 0.000 0.784 56 E CB 2.143 31.853 29.700 0.017 0.000 1.292 56 E HN 0.537 nan 8.360 nan 0.000 0.447 57 L N 2.080 123.306 121.223 0.005 0.000 2.543 57 L HA 0.235 4.611 4.340 0.060 0.000 0.265 57 L C -1.388 175.480 176.870 -0.002 0.000 0.945 57 L CA 0.111 54.951 54.840 0.001 0.000 0.869 57 L CB 1.690 43.747 42.059 -0.003 0.000 1.294 57 L HN 0.716 nan 8.230 nan 0.000 0.405 58 D N 3.562 123.961 120.400 -0.002 0.000 2.792 58 D HA -0.126 4.550 4.640 0.060 0.000 0.231 58 D C 1.153 177.451 176.300 -0.003 0.000 1.160 58 D CA 1.944 55.943 54.000 -0.003 0.000 0.697 58 D CB -0.998 39.799 40.800 -0.006 0.000 1.070 58 D HN 1.288 nan 8.370 nan 0.000 0.426 59 G N -1.466 107.333 108.800 -0.001 0.000 2.176 59 G HA2 -0.369 3.627 3.960 0.060 0.000 0.253 59 G HA3 -0.369 3.627 3.960 0.060 0.000 0.253 59 G C 0.247 175.145 174.900 -0.004 0.000 0.979 59 G CA 0.506 45.605 45.100 -0.002 0.000 0.641 59 G HN 0.485 nan 8.290 nan 0.000 0.530 60 K N 0.216 120.612 120.400 -0.006 0.000 2.259 60 K HA 0.778 5.134 4.320 0.060 0.000 0.249 60 K C 0.338 176.933 176.600 -0.009 0.000 0.942 60 K CA 0.023 56.304 56.287 -0.010 0.000 0.816 60 K CB 2.000 34.492 32.500 -0.014 0.000 1.155 60 K HN 0.569 nan 8.250 nan 0.000 0.428 61 A N 1.819 124.632 122.820 -0.012 0.000 2.401 61 A HA 0.511 4.867 4.320 0.060 0.000 0.259 61 A C -0.659 176.915 177.584 -0.017 0.000 1.103 61 A CA -0.315 51.717 52.037 -0.009 0.000 0.789 61 A CB 0.304 19.297 19.000 -0.011 0.000 1.035 61 A HN 0.394 nan 8.150 nan 0.000 0.491 62 V N 3.822 123.733 119.914 -0.005 0.000 2.808 62 V HA 0.474 4.630 4.120 0.060 0.000 0.308 62 V C -0.441 175.663 176.094 0.016 0.000 1.099 62 V CA -0.238 62.057 62.300 -0.009 0.000 0.920 62 V CB 1.784 33.604 31.823 -0.005 0.000 1.014 62 V HN 0.814 nan 8.190 nan 0.000 0.425 63 I N 3.838 124.416 120.570 0.013 0.000 2.740 63 I HA 0.714 4.920 4.170 0.060 0.000 0.303 63 I C -0.598 175.563 176.117 0.074 0.000 1.044 63 I CA -1.168 60.164 61.300 0.054 0.000 1.064 63 I CB 2.405 40.431 38.000 0.044 0.000 1.249 63 I HN 0.484 nan 8.210 nan 0.000 0.433 64 V N 1.104 121.090 119.914 0.120 0.000 2.715 64 V HA 0.627 4.782 4.120 0.060 0.000 0.310 64 V C -0.511 175.676 176.094 0.155 0.000 1.054 64 V CA -0.662 61.711 62.300 0.121 0.000 0.928 64 V CB 1.636 33.520 31.823 0.101 0.000 1.007 64 V HN 0.959 nan 8.190 nan 0.000 0.437 65 C N 3.985 123.373 119.300 0.146 0.000 3.166 65 C HA 0.459 4.955 4.460 0.060 0.000 0.277 65 C C 0.595 175.682 174.990 0.162 0.000 0.984 65 C CA -0.016 59.103 59.018 0.169 0.000 1.142 65 C CB -0.964 26.876 27.740 0.167 0.000 1.721 65 C HN 1.411 nan 8.230 nan 0.000 0.628 66 S N 1.913 117.683 115.700 0.117 0.000 3.129 66 S HA -0.050 4.456 4.470 0.060 0.000 0.371 66 S C 1.288 175.934 174.600 0.077 0.000 1.196 66 S CA 1.015 59.255 58.200 0.066 0.000 0.989 66 S CB 0.513 63.725 63.200 0.020 0.000 0.695 66 S HN 1.052 nan 8.310 nan 0.000 0.499 67 T N 0.876 115.464 114.554 0.057 0.000 2.814 67 T HA 0.470 4.856 4.350 0.060 0.000 0.254 67 T C 1.220 175.881 174.700 -0.066 0.000 1.037 67 T CA 0.327 62.474 62.100 0.079 0.000 1.143 67 T CB -1.037 67.870 68.868 0.065 0.000 0.866 67 T HN 2.307 nan 8.240 nan 0.000 0.431 68 G N 0.918 109.666 108.800 -0.087 0.000 2.885 68 G HA2 0.090 4.086 3.960 0.060 0.000 0.685 68 G HA3 0.090 4.086 3.960 0.060 0.000 0.685 68 G C -0.603 174.259 174.900 -0.062 0.000 1.216 68 G CA -0.750 44.268 45.100 -0.136 0.000 0.790 68 G HN 0.639 nan 8.290 nan 0.000 0.631 69 I N 1.623 122.158 120.570 -0.059 0.000 2.948 69 I HA 0.272 4.478 4.170 0.060 0.000 0.303 69 I C 1.464 177.578 176.117 -0.005 0.000 1.224 69 I CA 2.025 63.309 61.300 -0.028 0.000 1.442 69 I CB 0.213 38.188 38.000 -0.041 0.000 1.328 69 I HN 2.152 nan 8.210 nan 0.000 0.578 70 G N 4.038 112.847 108.800 0.016 0.000 2.733 70 G HA2 -0.103 3.893 3.960 0.060 0.000 0.686 70 G HA3 -0.103 3.893 3.960 0.060 0.000 0.686 70 G C 0.582 175.499 174.900 0.029 0.000 1.373 70 G CA -0.420 44.696 45.100 0.027 0.000 0.838 70 G HN 1.036 nan 8.290 nan 0.000 0.588 71 G N 0.305 109.124 108.800 0.032 0.000 2.394 71 G HA2 0.162 4.158 3.960 0.060 0.000 0.215 71 G HA3 0.162 4.158 3.960 0.060 0.000 0.215 71 G C 0.117 175.043 174.900 0.042 0.000 1.165 71 G CA 1.681 46.801 45.100 0.033 0.000 0.784 71 G HN 0.688 nan 8.290 nan 0.000 0.535 72 P HA -0.110 nan 4.420 nan 0.000 0.217 72 P C 2.205 179.548 177.300 0.070 0.000 1.148 72 P CA 1.607 64.734 63.100 0.044 0.000 0.828 72 P CB 0.037 31.757 31.700 0.034 0.000 0.783 73 S N -1.355 114.389 115.700 0.074 0.000 2.380 73 S HA -0.152 4.354 4.470 0.060 0.000 0.213 73 S C 1.937 176.627 174.600 0.150 0.000 1.037 73 S CA 2.301 60.572 58.200 0.118 0.000 1.034 73 S CB -1.450 61.778 63.200 0.046 0.000 1.022 73 S HN 0.113 nan 8.310 nan 0.000 0.418 74 T N 1.676 116.286 114.554 0.094 0.000 2.635 74 T HA -0.241 4.145 4.350 0.060 0.000 0.265 74 T C 2.062 176.777 174.700 0.026 0.000 1.058 74 T CA 2.039 64.175 62.100 0.061 0.000 1.162 74 T CB -1.287 67.585 68.868 0.007 0.000 0.859 74 T HN 0.530 nan 8.240 nan 0.000 0.449 75 S N 0.617 116.341 115.700 0.040 0.000 2.390 75 S HA -0.214 4.292 4.470 0.060 0.000 0.234 75 S C 1.948 176.558 174.600 0.016 0.000 1.063 75 S CA 1.663 59.902 58.200 0.065 0.000 1.108 75 S CB -0.538 62.745 63.200 0.138 0.000 0.975 75 S HN 0.359 nan 8.310 nan 0.000 0.442 76 I N 2.246 122.821 120.570 0.008 0.000 2.099 76 I HA -0.149 4.057 4.170 0.060 0.000 0.239 76 I C 2.984 178.986 176.117 -0.191 0.000 1.066 76 I CA 1.585 62.818 61.300 -0.112 0.000 1.324 76 I CB -2.195 35.740 38.000 -0.108 0.000 1.037 76 I HN 0.441 nan 8.210 nan 0.000 0.401 77 A N 0.911 123.663 122.820 -0.114 0.000 1.859 77 A HA -0.186 4.170 4.320 0.060 0.000 0.217 77 A C 2.566 180.072 177.584 -0.130 0.000 1.198 77 A CA 2.650 54.597 52.037 -0.149 0.000 0.629 77 A CB -1.199 17.908 19.000 0.178 0.000 0.830 77 A HN 0.261 nan 8.150 nan 0.000 0.446 78 V N 0.938 120.751 119.914 -0.169 0.000 2.255 78 V HA -0.334 3.822 4.120 0.060 0.000 0.247 78 V C 2.613 178.566 176.094 -0.235 0.000 1.051 78 V CA 2.486 64.572 62.300 -0.357 0.000 1.018 78 V CB -1.133 30.367 31.823 -0.539 0.000 0.641 78 V HN 0.908 nan 8.190 nan 0.000 0.445 79 E N 0.375 120.476 120.200 -0.166 0.000 2.219 79 E HA -0.299 4.087 4.350 0.060 0.000 0.198 79 E C 1.938 178.507 176.600 -0.051 0.000 0.998 79 E CA 2.085 58.434 56.400 -0.085 0.000 0.818 79 E CB -0.199 29.488 29.700 -0.023 0.000 0.741 79 E HN 0.759 nan 8.360 nan 0.000 0.477 80 E N 0.081 120.235 120.200 -0.076 0.000 2.166 80 E HA 0.020 4.406 4.350 0.060 0.000 0.192 80 E C 2.234 178.832 176.600 -0.004 0.000 0.967 80 E CA 0.229 56.597 56.400 -0.053 0.000 0.840 80 E CB 0.079 29.711 29.700 -0.112 0.000 0.795 80 E HN 0.260 nan 8.360 nan 0.000 0.470 81 L N 1.122 122.365 121.223 0.033 0.000 2.012 81 L HA -0.218 4.158 4.340 0.060 0.000 0.210 81 L C 2.580 179.552 176.870 0.170 0.000 1.073 81 L CA 1.418 56.337 54.840 0.132 0.000 0.748 81 L CB -0.415 41.831 42.059 0.311 0.000 0.891 81 L HN 0.126 nan 8.230 nan 0.000 0.431 82 A N -0.877 122.084 122.820 0.235 0.000 1.917 82 A HA -0.333 4.022 4.320 0.060 0.000 0.219 82 A C 2.253 179.891 177.584 0.089 0.000 1.182 82 A CA 2.156 54.317 52.037 0.208 0.000 0.633 82 A CB -0.657 18.433 19.000 0.150 0.000 0.819 82 A HN 0.532 nan 8.150 nan 0.000 0.448 83 Q N -0.690 119.142 119.800 0.054 0.000 2.167 83 Q HA -0.036 4.340 4.340 0.060 0.000 0.202 83 Q C 1.816 177.831 176.000 0.026 0.000 0.970 83 Q CA 1.017 56.839 55.803 0.032 0.000 0.855 83 Q CB -0.194 28.557 28.738 0.020 0.000 0.911 83 Q HN 0.704 nan 8.270 nan 0.000 0.438 84 L N -1.305 119.935 121.223 0.028 0.000 2.456 84 L HA -0.046 4.330 4.340 0.060 0.000 0.224 84 L C 1.427 178.302 176.870 0.008 0.000 1.148 84 L CA 0.930 55.779 54.840 0.015 0.000 0.825 84 L CB 0.005 42.071 42.059 0.012 0.000 0.937 84 L HN 0.601 nan 8.230 nan 0.000 0.450 85 G N -1.059 107.749 108.800 0.013 0.000 2.699 85 G HA2 -0.178 3.818 3.960 0.060 0.000 0.198 85 G HA3 -0.178 3.818 3.960 0.060 0.000 0.198 85 G C 0.374 175.257 174.900 -0.029 0.000 1.033 85 G CA -0.440 44.656 45.100 -0.006 0.000 0.728 85 G HN -0.007 nan 8.290 nan 0.000 0.484 86 I N 1.247 121.789 120.570 -0.046 0.000 3.058 86 I HA 0.144 4.350 4.170 0.060 0.000 0.299 86 I C 1.302 177.324 176.117 -0.158 0.000 1.238 86 I CA 1.147 62.339 61.300 -0.180 0.000 1.423 86 I CB 0.002 37.825 38.000 -0.295 0.000 1.330 86 I HN 0.395 nan 8.210 nan 0.000 0.589 87 R N 1.867 122.191 120.500 -0.294 0.000 2.493 87 R HA 0.225 4.600 4.340 0.060 0.000 0.404 87 R C -0.950 175.246 176.300 -0.174 0.000 0.834 87 R CA -0.137 55.888 56.100 -0.125 0.000 1.056 87 R CB 0.678 30.947 30.300 -0.051 0.000 1.620 87 R HN 0.727 nan 8.270 nan 0.000 0.570 88 T N 0.530 114.797 114.554 -0.477 0.000 3.579 88 T HA 0.441 4.827 4.350 0.060 0.000 0.360 88 T C -1.444 172.916 174.700 -0.566 0.000 1.285 88 T CA -0.421 61.504 62.100 -0.292 0.000 1.127 88 T CB 1.289 70.050 68.868 -0.178 0.000 1.244 88 T HN -0.014 nan 8.240 nan 0.000 0.476 89 F N 2.154 122.094 119.950 -0.016 0.000 2.547 89 F HA 0.675 5.233 4.527 0.052 0.000 0.316 89 F C -0.474 175.319 175.800 -0.012 0.000 1.121 89 F CA -1.039 56.952 58.000 -0.014 0.000 0.911 89 F CB 1.591 40.579 39.000 -0.020 0.000 1.179 89 F HN 0.245 nan 8.300 nan 0.000 0.443 90 L N 3.247 124.559 121.223 0.149 0.000 2.333 90 L HA 0.630 5.006 4.340 0.060 0.000 0.280 90 L C -0.432 176.493 176.870 0.091 0.000 1.004 90 L CA -0.929 53.962 54.840 0.086 0.000 0.820 90 L CB 2.075 44.156 42.059 0.037 0.000 1.247 90 L HN 0.524 nan 8.230 nan 0.000 0.416 91 R N 4.802 125.342 120.500 0.067 0.000 2.335 91 R HA 0.401 4.777 4.340 0.060 0.000 0.302 91 R C -0.944 175.377 176.300 0.035 0.000 1.147 91 R CA -0.289 55.843 56.100 0.053 0.000 1.111 91 R CB 0.313 30.638 30.300 0.043 0.000 1.122 91 R HN 0.539 nan 8.270 nan 0.000 0.557 92 I N 2.673 123.261 120.570 0.031 0.000 2.662 92 I HA 0.725 4.931 4.170 0.060 0.000 0.291 92 I C -0.140 175.988 176.117 0.019 0.000 1.046 92 I CA 0.562 61.874 61.300 0.021 0.000 1.361 92 I CB 1.309 39.318 38.000 0.015 0.000 1.429 92 I HN 0.844 nan 8.210 nan 0.000 0.558 93 G N 4.343 113.153 108.800 0.017 0.000 2.356 93 G HA2 0.378 4.374 3.960 0.060 0.000 0.294 93 G HA3 0.378 4.374 3.960 0.060 0.000 0.294 93 G C -0.824 174.087 174.900 0.020 0.000 1.423 93 G CA -0.066 45.044 45.100 0.016 0.000 0.806 93 G HN 0.764 nan 8.290 nan 0.000 0.527 94 T N -2.521 112.046 114.554 0.022 0.000 2.852 94 T HA 0.846 5.232 4.350 0.060 0.000 0.281 94 T C 0.349 175.073 174.700 0.041 0.000 0.993 94 T CA 0.277 62.394 62.100 0.028 0.000 0.933 94 T CB 1.956 70.839 68.868 0.025 0.000 1.187 94 T HN 1.863 nan 8.240 nan 0.000 0.559 95 T N -2.264 112.318 114.554 0.046 0.000 2.636 95 T HA 0.526 4.912 4.350 0.060 0.000 0.298 95 T C -1.453 173.281 174.700 0.055 0.000 1.849 95 T CA -0.260 61.875 62.100 0.058 0.000 0.963 95 T CB 0.635 69.532 68.868 0.050 0.000 1.907 95 T HN 1.319 nan 8.240 nan 0.000 0.496 96 G N 0.621 109.464 108.800 0.071 0.000 2.590 96 G HA2 0.768 4.764 3.960 0.060 0.000 0.310 96 G HA3 0.768 4.764 3.960 0.060 0.000 0.310 96 G C -0.462 174.487 174.900 0.081 0.000 1.347 96 G CA 0.015 45.156 45.100 0.068 0.000 0.963 96 G HN 0.984 nan 8.290 nan 0.000 0.494 97 A N 2.143 124.989 122.820 0.043 0.000 2.295 97 A HA 0.671 5.027 4.320 0.060 0.000 0.318 97 A C 0.996 178.610 177.584 0.050 0.000 1.134 97 A CA -0.763 51.283 52.037 0.016 0.000 0.827 97 A CB 0.548 19.524 19.000 -0.040 0.000 1.136 97 A HN 1.094 nan 8.150 nan 0.000 0.493 98 I N -1.864 118.726 120.570 0.033 0.000 3.974 98 I HA 0.226 4.432 4.170 0.060 0.000 0.334 98 I C -0.457 175.698 176.117 0.063 0.000 1.437 98 I CA -0.077 61.265 61.300 0.069 0.000 1.113 98 I CB -0.280 37.762 38.000 0.069 0.000 1.063 98 I HN 0.352 nan 8.210 nan 0.000 0.400 99 Q N 2.334 122.171 119.800 0.062 0.000 2.274 99 Q HA 0.421 4.797 4.340 0.060 0.000 0.260 99 Q C -2.225 173.857 176.000 0.137 0.000 0.974 99 Q CA -1.779 54.103 55.803 0.133 0.000 0.876 99 Q CB 2.210 31.120 28.738 0.286 0.000 1.297 99 Q HN 0.025 nan 8.270 nan 0.000 0.446 100 P HA 0.027 nan 4.420 nan 0.000 0.255 100 P C 0.298 177.690 177.300 0.154 0.000 1.427 100 P CA 0.645 63.809 63.100 0.106 0.000 0.863 100 P CB 0.017 31.760 31.700 0.072 0.000 1.444 101 H N -2.205 116.858 119.070 -0.011 0.000 3.457 101 H HA 0.273 4.861 4.556 0.054 0.000 0.255 101 H C 0.100 175.438 175.328 0.017 0.000 1.082 101 H CA -0.134 55.919 56.048 0.009 0.000 1.189 101 H CB 0.096 29.865 29.762 0.012 0.000 1.511 101 H HN 0.059 nan 8.280 nan 0.000 0.527 102 I N 3.735 124.016 120.570 -0.482 0.000 2.304 102 I HA 0.121 4.327 4.170 0.060 0.000 0.291 102 I C -0.160 175.873 176.117 -0.140 0.000 1.018 102 I CA -0.543 60.497 61.300 -0.433 0.000 1.260 102 I CB 0.866 38.551 38.000 -0.525 0.000 1.390 102 I HN 0.097 nan 8.210 nan 0.000 0.475 103 N N 5.131 123.794 118.700 -0.061 0.000 2.379 103 N HA 0.211 4.987 4.740 0.060 0.000 0.260 103 N C -0.401 175.106 175.510 -0.005 0.000 1.254 103 N CA -0.480 52.560 53.050 -0.016 0.000 0.958 103 N CB 1.229 39.719 38.487 0.005 0.000 1.208 103 N HN 0.189 nan 8.380 nan 0.000 0.532 104 V N 0.755 120.674 119.914 0.008 0.000 2.338 104 V HA 0.402 4.558 4.120 0.060 0.000 0.255 104 V C 1.158 177.265 176.094 0.023 0.000 1.082 104 V CA 0.619 62.928 62.300 0.014 0.000 0.951 104 V CB -0.191 31.641 31.823 0.016 0.000 1.102 104 V HN 1.053 nan 8.190 nan 0.000 0.489 105 G N 3.842 112.659 108.800 0.028 0.000 2.672 105 G HA2 -0.128 3.868 3.960 0.060 0.000 0.197 105 G HA3 -0.128 3.868 3.960 0.060 0.000 0.197 105 G C -0.097 174.833 174.900 0.049 0.000 0.995 105 G CA -0.406 44.721 45.100 0.044 0.000 0.754 105 G HN 0.636 nan 8.290 nan 0.000 0.505 106 D N -0.136 120.287 120.400 0.039 0.000 2.335 106 D HA 0.439 5.115 4.640 0.060 0.000 0.236 106 D C 0.368 176.698 176.300 0.051 0.000 1.297 106 D CA 0.520 54.550 54.000 0.051 0.000 0.906 106 D CB 1.185 42.036 40.800 0.084 0.000 1.164 106 D HN 0.203 nan 8.370 nan 0.000 0.469 107 V N 1.168 121.115 119.914 0.055 0.000 2.482 107 V HA 0.282 4.438 4.120 0.060 0.000 0.295 107 V C -0.332 175.798 176.094 0.060 0.000 1.026 107 V CA -0.714 61.613 62.300 0.045 0.000 0.856 107 V CB 1.064 32.903 31.823 0.026 0.000 1.001 107 V HN 0.291 nan 8.190 nan 0.000 0.424 108 L N 4.924 126.177 121.223 0.051 0.000 2.343 108 L HA 0.760 5.136 4.340 0.060 0.000 0.275 108 L C -0.614 176.277 176.870 0.034 0.000 1.056 108 L CA -0.909 53.963 54.840 0.053 0.000 0.804 108 L CB 1.847 43.922 42.059 0.027 0.000 1.203 108 L HN 0.314 nan 8.230 nan 0.000 0.440 109 V N 0.755 120.690 119.914 0.036 0.000 2.483 109 V HA 0.296 4.452 4.120 0.060 0.000 0.297 109 V C -0.093 176.013 176.094 0.020 0.000 1.027 109 V CA -0.514 61.799 62.300 0.021 0.000 0.855 109 V CB 1.957 33.788 31.823 0.014 0.000 0.995 109 V HN 0.794 nan 8.190 nan 0.000 0.424 110 T N 2.822 117.383 114.554 0.012 0.000 2.806 110 T HA 0.264 4.649 4.350 0.060 0.000 0.290 110 T C 1.288 175.999 174.700 0.018 0.000 0.966 110 T CA 0.258 62.364 62.100 0.008 0.000 1.060 110 T CB 1.441 70.309 68.868 0.000 0.000 0.927 110 T HN 0.949 nan 8.240 nan 0.000 0.485 111 T N 0.390 114.957 114.554 0.022 0.000 2.901 111 T HA 0.509 4.895 4.350 0.060 0.000 0.252 111 T C 0.695 175.416 174.700 0.035 0.000 1.035 111 T CA 0.319 62.444 62.100 0.041 0.000 1.142 111 T CB 0.134 69.030 68.868 0.046 0.000 0.869 111 T HN 0.808 nan 8.240 nan 0.000 0.442 112 A N -0.215 122.613 122.820 0.015 0.000 2.608 112 A HA 0.715 5.070 4.320 0.060 0.000 0.292 112 A C -0.837 176.733 177.584 -0.024 0.000 1.066 112 A CA -0.773 51.270 52.037 0.009 0.000 0.676 112 A CB 1.456 20.466 19.000 0.017 0.000 1.277 112 A HN 0.282 nan 8.150 nan 0.000 0.413 113 S N -0.976 114.705 115.700 -0.031 0.000 2.704 113 S HA 0.706 5.212 4.470 0.060 0.000 0.296 113 S C -0.342 174.197 174.600 -0.102 0.000 1.138 113 S CA -0.522 57.629 58.200 -0.081 0.000 0.875 113 S CB 1.684 64.841 63.200 -0.072 0.000 1.151 113 S HN 0.957 nan 8.310 nan 0.000 0.500 114 V N 1.813 121.609 119.914 -0.196 0.000 2.811 114 V HA 0.274 4.430 4.120 0.060 0.000 0.302 114 V C 0.432 176.461 176.094 -0.109 0.000 1.063 114 V CA -0.058 62.104 62.300 -0.229 0.000 1.088 114 V CB 0.306 31.806 31.823 -0.538 0.000 0.982 114 V HN 0.679 nan 8.190 nan 0.000 0.485 115 R N 3.858 124.333 120.500 -0.042 0.000 3.570 115 R HA 0.358 4.734 4.340 0.060 0.000 0.233 115 R C 0.043 176.376 176.300 0.055 0.000 1.492 115 R CA -0.155 55.956 56.100 0.018 0.000 1.504 115 R CB -0.009 30.317 30.300 0.043 0.000 1.314 115 R HN 0.636 nan 8.270 nan 0.000 0.687 116 L N 1.189 122.455 121.223 0.072 0.000 2.728 116 L HA 0.058 4.434 4.340 0.060 0.000 0.235 116 L C 0.906 177.863 176.870 0.145 0.000 1.197 116 L CA -0.100 54.840 54.840 0.167 0.000 0.992 116 L CB -0.637 41.577 42.059 0.258 0.000 1.263 116 L HN 0.496 nan 8.230 nan 0.000 0.484 117 D N -0.025 120.429 120.400 0.089 0.000 2.428 117 D HA 0.242 4.918 4.640 0.060 0.000 0.272 117 D C 1.091 177.419 176.300 0.047 0.000 1.195 117 D CA 0.568 54.606 54.000 0.064 0.000 1.105 117 D CB 0.752 41.577 40.800 0.041 0.000 1.109 117 D HN -0.027 nan 8.370 nan 0.000 0.433 118 G N -1.677 107.124 108.800 0.002 0.000 4.378 118 G HA2 0.190 4.185 3.960 0.060 0.000 0.191 118 G HA3 0.190 4.185 3.960 0.060 0.000 0.191 118 G C 0.974 175.777 174.900 -0.162 0.000 0.748 118 G CA 0.820 45.895 45.100 -0.042 0.000 0.826 118 G HN 0.670 nan 8.290 nan 0.000 0.464 119 A N 1.643 124.374 122.820 -0.148 0.000 1.874 119 A HA 0.218 4.574 4.320 0.060 0.000 0.214 119 A C 2.682 180.152 177.584 -0.190 0.000 1.189 119 A CA 2.563 54.443 52.037 -0.261 0.000 0.615 119 A CB -0.805 18.148 19.000 -0.079 0.000 0.830 119 A HN 1.224 nan 8.150 nan 0.000 0.443 120 S N 0.595 116.310 115.700 0.025 0.000 2.423 120 S HA -0.181 4.325 4.470 0.060 0.000 0.238 120 S C 1.705 176.344 174.600 0.064 0.000 1.028 120 S CA 1.601 59.894 58.200 0.155 0.000 1.000 120 S CB -0.935 62.333 63.200 0.112 0.000 0.797 120 S HN 0.458 nan 8.310 nan 0.000 0.487 121 L N 0.418 121.631 121.223 -0.017 0.000 2.353 121 L HA -0.079 4.296 4.340 0.060 0.000 0.220 121 L C 2.447 179.360 176.870 0.072 0.000 1.133 121 L CA 1.398 56.254 54.840 0.027 0.000 0.798 121 L CB -0.778 41.300 42.059 0.032 0.000 0.922 121 L HN 0.536 nan 8.230 nan 0.000 0.445 122 H N -1.981 116.952 119.070 -0.228 0.000 2.525 122 H HA 0.019 4.611 4.556 0.060 0.000 0.275 122 H C 1.781 176.821 175.328 -0.479 0.000 0.984 122 H CA 0.482 56.292 56.048 -0.397 0.000 1.264 122 H CB 0.343 29.755 29.762 -0.583 0.000 1.432 122 H HN 0.302 nan 8.280 nan 0.000 0.549 123 F N 0.300 120.277 119.950 0.044 0.000 2.505 123 F HA 0.367 4.932 4.527 0.063 0.000 0.289 123 F C 0.950 176.671 175.800 -0.132 0.000 1.101 123 F CA 0.035 58.002 58.000 -0.054 0.000 1.446 123 F CB 0.886 39.832 39.000 -0.089 0.000 1.123 123 F HN 0.012 nan 8.300 nan 0.000 0.564 124 A N -0.761 122.074 122.820 0.026 0.000 2.590 124 A HA 0.515 4.870 4.320 0.060 0.000 0.296 124 A C -2.765 174.837 177.584 0.031 0.000 1.050 124 A CA -1.329 50.668 52.037 -0.067 0.000 0.697 124 A CB -0.018 18.733 19.000 -0.415 0.000 1.277 124 A HN -0.199 nan 8.150 nan 0.000 0.411 125 P HA 0.054 nan 4.420 nan 0.000 0.271 125 P C 1.026 178.404 177.300 0.131 0.000 1.212 125 P CA 0.035 63.200 63.100 0.107 0.000 0.788 125 P CB 0.293 32.069 31.700 0.127 0.000 0.865 126 M N 1.121 120.783 119.600 0.104 0.000 2.319 126 M HA -0.106 4.410 4.480 0.060 0.000 0.265 126 M C 1.366 177.737 176.300 0.117 0.000 1.068 126 M CA 1.835 57.196 55.300 0.101 0.000 1.118 126 M CB -0.906 31.739 32.600 0.074 0.000 1.395 126 M HN 0.239 nan 8.290 nan 0.000 0.435 127 E N -0.272 119.998 120.200 0.116 0.000 2.051 127 E HA -0.083 4.303 4.350 0.060 0.000 0.192 127 E C 0.318 176.991 176.600 0.121 0.000 0.991 127 E CA 0.792 57.249 56.400 0.095 0.000 0.799 127 E CB -0.461 29.283 29.700 0.074 0.000 0.748 127 E HN 0.456 nan 8.360 nan 0.000 0.449 128 F N 2.228 122.196 119.950 0.030 0.000 2.628 128 F HA 0.051 4.608 4.527 0.052 0.000 0.362 128 F C -1.944 173.872 175.800 0.027 0.000 1.148 128 F CA -2.099 55.919 58.000 0.030 0.000 1.352 128 F CB 0.369 39.393 39.000 0.041 0.000 1.081 128 F HN -0.063 nan 8.300 nan 0.000 0.605 129 P HA 0.272 nan 4.420 nan 0.000 0.284 129 P C -1.675 175.813 177.300 0.314 0.000 1.258 129 P CA -0.630 62.568 63.100 0.163 0.000 0.824 129 P CB 1.477 33.164 31.700 -0.020 0.000 1.038 130 A N 2.427 125.345 122.820 0.165 0.000 3.157 130 A HA 0.387 4.743 4.320 0.060 0.000 0.276 130 A C 0.119 177.755 177.584 0.086 0.000 1.524 130 A CA -0.453 51.658 52.037 0.123 0.000 1.236 130 A CB -0.799 18.240 19.000 0.066 0.000 1.173 130 A HN 0.420 nan 8.150 nan 0.000 0.595 131 V N 0.596 120.580 119.914 0.117 0.000 2.975 131 V HA 0.863 5.019 4.120 0.060 0.000 0.318 131 V C 0.425 176.573 176.094 0.089 0.000 1.077 131 V CA -0.134 62.216 62.300 0.085 0.000 1.000 131 V CB 1.820 33.688 31.823 0.074 0.000 1.066 131 V HN 0.848 nan 8.190 nan 0.000 0.452 132 A N 2.737 125.603 122.820 0.076 0.000 2.281 132 A HA 0.596 4.952 4.320 0.060 0.000 0.329 132 A C -0.339 177.304 177.584 0.098 0.000 1.122 132 A CA -0.453 51.629 52.037 0.075 0.000 0.850 132 A CB 0.816 19.849 19.000 0.054 0.000 1.207 132 A HN 1.014 nan 8.150 nan 0.000 0.495 133 D N -0.777 119.677 120.400 0.090 0.000 2.378 133 D HA 0.087 4.763 4.640 0.060 0.000 0.238 133 D C 0.538 176.919 176.300 0.135 0.000 1.180 133 D CA 0.155 54.221 54.000 0.110 0.000 0.895 133 D CB 0.189 41.036 40.800 0.080 0.000 1.192 133 D HN 0.340 nan 8.370 nan 0.000 0.438 134 F N 2.673 122.635 119.950 0.020 0.000 2.270 134 F HA 0.159 4.691 4.527 0.009 0.000 0.295 134 F C 1.953 177.760 175.800 0.012 0.000 1.087 134 F CA 1.148 59.156 58.000 0.014 0.000 1.365 134 F CB -0.430 38.577 39.000 0.011 0.000 1.056 134 F HN 0.442 nan 8.300 nan 0.000 0.506 135 A N -0.523 122.246 122.820 -0.085 0.000 1.902 135 A HA -0.201 4.155 4.320 0.060 0.000 0.217 135 A C 2.152 179.628 177.584 -0.180 0.000 1.181 135 A CA 1.736 53.670 52.037 -0.171 0.000 0.623 135 A CB -1.693 17.293 19.000 -0.023 0.000 0.818 135 A HN 0.514 nan 8.150 nan 0.000 0.443 136 C N -0.602 118.642 119.300 -0.094 0.000 2.511 136 C HA 0.076 4.572 4.460 0.060 0.000 0.277 136 C C 2.458 177.394 174.990 -0.091 0.000 1.451 136 C CA 1.237 60.215 59.018 -0.067 0.000 1.735 136 C CB -1.540 26.194 27.740 -0.010 0.000 1.704 136 C HN 0.653 nan 8.230 nan 0.000 0.571 137 T N -0.005 114.450 114.554 -0.164 0.000 3.042 137 T HA -0.049 4.337 4.350 0.060 0.000 0.245 137 T C 1.904 176.476 174.700 -0.213 0.000 1.029 137 T CA 1.483 63.495 62.100 -0.146 0.000 1.120 137 T CB -0.183 68.635 68.868 -0.084 0.000 0.917 137 T HN 0.635 nan 8.240 nan 0.000 0.467 138 T N 1.672 115.987 114.554 -0.398 0.000 2.942 138 T HA 0.188 4.574 4.350 0.060 0.000 0.265 138 T C 2.395 176.975 174.700 -0.199 0.000 1.062 138 T CA 0.796 62.689 62.100 -0.346 0.000 1.139 138 T CB -0.496 68.053 68.868 -0.532 0.000 0.883 138 T HN 0.315 nan 8.240 nan 0.000 0.468 139 A N 2.137 124.846 122.820 -0.185 0.000 1.883 139 A HA 0.020 4.376 4.320 0.060 0.000 0.217 139 A C 2.317 179.853 177.584 -0.080 0.000 1.186 139 A CA 1.362 53.332 52.037 -0.111 0.000 0.624 139 A CB -0.991 17.954 19.000 -0.092 0.000 0.822 139 A HN 0.491 nan 8.150 nan 0.000 0.444 140 L N -0.669 120.508 121.223 -0.076 0.000 1.921 140 L HA -0.194 4.182 4.340 0.060 0.000 0.219 140 L C 2.491 179.333 176.870 -0.047 0.000 1.081 140 L CA 1.609 56.420 54.840 -0.048 0.000 0.771 140 L CB -1.277 40.760 42.059 -0.037 0.000 0.888 140 L HN 0.263 nan 8.230 nan 0.000 0.433 141 V N 0.236 120.119 119.914 -0.052 0.000 2.230 141 V HA -0.416 3.740 4.120 0.060 0.000 0.256 141 V C 2.479 178.546 176.094 -0.045 0.000 1.064 141 V CA 2.497 64.770 62.300 -0.044 0.000 1.050 141 V CB -0.934 30.861 31.823 -0.047 0.000 0.666 141 V HN 0.501 nan 8.190 nan 0.000 0.457 142 E N 0.328 120.496 120.200 -0.054 0.000 2.065 142 E HA -0.292 4.094 4.350 0.060 0.000 0.201 142 E C 2.271 178.846 176.600 -0.040 0.000 1.016 142 E CA 1.557 57.929 56.400 -0.046 0.000 0.818 142 E CB -0.457 29.212 29.700 -0.051 0.000 0.749 142 E HN 0.649 nan 8.360 nan 0.000 0.453 143 A N 1.162 123.959 122.820 -0.039 0.000 2.019 143 A HA -0.064 4.292 4.320 0.060 0.000 0.219 143 A C 2.310 179.876 177.584 -0.030 0.000 1.164 143 A CA 1.538 53.556 52.037 -0.031 0.000 0.644 143 A CB -0.436 18.547 19.000 -0.027 0.000 0.805 143 A HN 0.298 nan 8.150 nan 0.000 0.449 144 A N -0.243 122.557 122.820 -0.034 0.000 2.014 144 A HA -0.040 4.316 4.320 0.060 0.000 0.218 144 A C 2.050 179.602 177.584 -0.052 0.000 1.163 144 A CA 1.482 53.497 52.037 -0.037 0.000 0.652 144 A CB -0.240 18.740 19.000 -0.032 0.000 0.808 144 A HN 0.550 nan 8.150 nan 0.000 0.449 145 K N -0.437 119.935 120.400 -0.048 0.000 2.076 145 K HA -0.047 4.309 4.320 0.060 0.000 0.204 145 K C 2.360 178.932 176.600 -0.048 0.000 1.051 145 K CA 1.056 57.313 56.287 -0.051 0.000 0.949 145 K CB -0.244 32.231 32.500 -0.042 0.000 0.726 145 K HN 0.393 nan 8.250 nan 0.000 0.443 146 S N 2.042 117.718 115.700 -0.039 0.000 2.369 146 S HA -0.204 4.302 4.470 0.060 0.000 0.225 146 S C 2.024 176.603 174.600 -0.036 0.000 1.043 146 S CA 1.981 60.161 58.200 -0.033 0.000 1.074 146 S CB -0.315 62.870 63.200 -0.026 0.000 0.962 146 S HN 0.392 nan 8.310 nan 0.000 0.433 147 I N -0.351 120.195 120.570 -0.040 0.000 3.291 147 I HA 0.351 4.557 4.170 0.060 0.000 0.279 147 I C 1.180 177.247 176.117 -0.083 0.000 1.294 147 I CA 0.989 62.262 61.300 -0.045 0.000 1.428 147 I CB -0.648 37.336 38.000 -0.027 0.000 1.070 147 I HN 0.445 nan 8.210 nan 0.000 0.478 148 G N 0.820 109.570 108.800 -0.084 0.000 2.204 148 G HA2 -0.067 3.929 3.960 0.060 0.000 0.244 148 G HA3 -0.067 3.929 3.960 0.060 0.000 0.244 148 G C 0.238 175.053 174.900 -0.142 0.000 1.062 148 G CA -0.045 44.997 45.100 -0.096 0.000 0.798 148 G HN 1.021 nan 8.290 nan 0.000 0.496 149 A N 0.120 122.847 122.820 -0.155 0.000 2.331 149 A HA 0.751 5.107 4.320 0.060 0.000 0.283 149 A C 0.898 178.406 177.584 -0.126 0.000 1.142 149 A CA 0.499 52.424 52.037 -0.187 0.000 0.812 149 A CB 0.504 19.398 19.000 -0.177 0.000 1.074 149 A HN 0.937 nan 8.150 nan 0.000 0.497 150 T N 3.688 118.170 114.554 -0.120 0.000 2.800 150 T HA 0.222 4.607 4.350 0.060 0.000 0.266 150 T C 0.649 175.286 174.700 -0.106 0.000 0.939 150 T CA 0.616 62.649 62.100 -0.111 0.000 1.199 150 T CB -0.833 67.984 68.868 -0.085 0.000 0.899 150 T HN 0.684 nan 8.240 nan 0.000 0.555 151 T N 2.934 117.409 114.554 -0.131 0.000 2.847 151 T HA 0.322 4.708 4.350 0.060 0.000 0.279 151 T C 0.003 174.597 174.700 -0.178 0.000 0.984 151 T CA -0.592 61.451 62.100 -0.095 0.000 0.988 151 T CB 0.626 69.453 68.868 -0.067 0.000 1.040 151 T HN 0.537 nan 8.240 nan 0.000 0.528 152 H N 0.494 119.556 119.070 -0.014 0.000 3.139 152 H HA 0.274 4.860 4.556 0.050 0.000 0.322 152 H C -1.053 174.279 175.328 0.007 0.000 1.345 152 H CA -0.285 55.762 56.048 -0.001 0.000 1.637 152 H CB 0.318 30.065 29.762 -0.024 0.000 1.959 152 H HN 0.274 nan 8.280 nan 0.000 0.586 153 V N 2.033 122.027 119.914 0.134 0.000 2.811 153 V HA 0.648 4.804 4.120 0.060 0.000 0.302 153 V C 1.138 177.284 176.094 0.086 0.000 1.063 153 V CA 0.765 63.116 62.300 0.086 0.000 1.088 153 V CB 1.351 33.209 31.823 0.058 0.000 0.982 153 V HN 0.907 nan 8.190 nan 0.000 0.485 154 G N 2.722 111.552 108.800 0.051 0.000 2.498 154 G HA2 0.511 4.506 3.960 0.060 0.000 0.181 154 G HA3 0.511 4.506 3.960 0.060 0.000 0.181 154 G C -1.050 173.851 174.900 0.002 0.000 1.169 154 G CA 0.154 45.271 45.100 0.030 0.000 0.992 154 G HN 1.350 nan 8.290 nan 0.000 0.490 155 V N -2.047 117.851 119.914 -0.027 0.000 2.914 155 V HA 0.952 5.107 4.120 0.060 0.000 0.314 155 V C -0.112 175.919 176.094 -0.106 0.000 1.084 155 V CA -0.307 61.956 62.300 -0.061 0.000 0.963 155 V CB 1.217 32.995 31.823 -0.074 0.000 1.025 155 V HN 1.019 nan 8.190 nan 0.000 0.432 156 T N 1.481 115.959 114.554 -0.128 0.000 2.905 156 T HA 0.883 5.269 4.350 0.060 0.000 0.283 156 T C -0.212 174.327 174.700 -0.269 0.000 1.031 156 T CA -0.194 61.804 62.100 -0.170 0.000 1.002 156 T CB 1.776 70.588 68.868 -0.094 0.000 1.200 156 T HN 1.453 nan 8.240 nan 0.000 0.560 157 A N 0.900 123.543 122.820 -0.295 0.000 2.340 157 A HA 0.646 5.002 4.320 0.060 0.000 0.297 157 A C -0.186 177.353 177.584 -0.075 0.000 1.195 157 A CA -0.563 51.262 52.037 -0.353 0.000 0.769 157 A CB 0.950 19.548 19.000 -0.670 0.000 1.163 157 A HN 0.538 nan 8.150 nan 0.000 0.472 158 S N 1.593 117.267 115.700 -0.044 0.000 2.409 158 S HA 0.383 4.889 4.470 0.060 0.000 0.308 158 S C 0.351 175.003 174.600 0.087 0.000 1.080 158 S CA -0.035 58.186 58.200 0.035 0.000 1.081 158 S CB 0.210 63.419 63.200 0.016 0.000 1.009 158 S HN 0.802 nan 8.310 nan 0.000 0.502 159 S N 2.798 118.571 115.700 0.121 0.000 2.480 159 S HA 0.217 4.723 4.470 0.060 0.000 0.286 159 S C 0.728 175.377 174.600 0.081 0.000 1.180 159 S CA -0.702 57.572 58.200 0.124 0.000 1.075 159 S CB 0.817 64.073 63.200 0.094 0.000 0.996 159 S HN 0.643 nan 8.310 nan 0.000 0.487 160 D N 2.097 122.545 120.400 0.081 0.000 2.310 160 D HA 0.034 4.710 4.640 0.060 0.000 0.212 160 D C 0.802 177.132 176.300 0.050 0.000 0.965 160 D CA 1.214 55.250 54.000 0.060 0.000 0.879 160 D CB 0.201 41.036 40.800 0.058 0.000 0.921 160 D HN 0.672 nan 8.370 nan 0.000 0.510 161 T N -3.657 110.915 114.554 0.031 0.000 2.893 161 T HA 0.249 4.635 4.350 0.060 0.000 0.293 161 T C 0.359 175.086 174.700 0.045 0.000 1.027 161 T CA -0.951 61.175 62.100 0.043 0.000 0.988 161 T CB 1.163 70.027 68.868 -0.006 0.000 1.043 161 T HN -0.071 nan 8.240 nan 0.000 0.461 162 F N 1.831 121.753 119.950 -0.048 0.000 2.293 162 F HA 0.169 4.731 4.527 0.058 0.000 0.297 162 F C 1.142 176.796 175.800 -0.244 0.000 1.089 162 F CA 0.737 58.658 58.000 -0.132 0.000 1.377 162 F CB -0.174 38.760 39.000 -0.109 0.000 1.051 162 F HN 0.710 nan 8.300 nan 0.000 0.511 163 Y N 0.799 121.081 120.300 -0.029 0.000 2.230 163 Y HA 0.097 4.685 4.550 0.062 0.000 0.294 163 Y C -0.499 175.222 175.900 -0.298 0.000 1.120 163 Y CA 1.137 59.137 58.100 -0.167 0.000 1.129 163 Y CB -1.671 36.788 38.460 -0.003 0.000 1.040 163 Y HN -0.007 nan 8.280 nan 0.000 0.519 164 P HA 0.074 nan 4.420 nan 0.000 0.220 164 P C 1.749 178.728 177.300 -0.535 0.000 1.154 164 P CA 1.623 64.525 63.100 -0.329 0.000 0.837 164 P CB 0.087 31.611 31.700 -0.294 0.000 0.815 165 G N 1.489 109.973 108.800 -0.526 0.000 2.545 165 G HA2 -0.253 3.743 3.960 0.060 0.000 0.222 165 G HA3 -0.253 3.743 3.960 0.060 0.000 0.222 165 G C 1.049 175.776 174.900 -0.290 0.000 1.126 165 G CA 0.725 45.500 45.100 -0.541 0.000 0.754 165 G HN 0.495 nan 8.290 nan 0.000 0.583 166 Q N -0.108 119.413 119.800 -0.466 0.000 2.715 166 Q HA 0.413 4.789 4.340 0.060 0.000 0.399 166 Q C -0.162 175.527 176.000 -0.517 0.000 1.017 166 Q CA -0.336 54.981 55.803 -0.810 0.000 1.077 166 Q CB 0.328 28.201 28.738 -1.441 0.000 1.350 166 Q HN 0.522 nan 8.270 nan 0.000 0.421 167 E N 1.861 121.924 120.200 -0.228 0.000 1.975 167 E HA -0.258 4.128 4.350 0.060 0.000 0.192 167 E C -0.837 175.652 176.600 -0.186 0.000 1.338 167 E CA 0.308 56.614 56.400 -0.157 0.000 0.680 167 E CB -0.214 29.533 29.700 0.078 0.000 1.049 167 E HN 0.439 nan 8.360 nan 0.000 0.315 168 R N 0.441 120.781 120.500 -0.266 0.000 2.234 168 R HA 0.106 4.482 4.340 0.060 0.000 0.324 168 R C 0.342 176.561 176.300 -0.134 0.000 1.054 168 R CA -0.222 55.790 56.100 -0.146 0.000 0.912 168 R CB 0.440 30.625 30.300 -0.191 0.000 1.030 168 R HN 0.251 nan 8.270 nan 0.000 0.455 169 Y N 0.380 120.691 120.300 0.019 0.000 2.397 169 Y HA -0.081 4.505 4.550 0.059 0.000 0.292 169 Y C 1.062 176.991 175.900 0.048 0.000 1.115 169 Y CA 0.600 58.717 58.100 0.028 0.000 1.208 169 Y CB 0.201 38.668 38.460 0.012 0.000 1.046 169 Y HN 0.541 nan 8.280 nan 0.000 0.552 170 D N 1.394 121.912 120.400 0.196 0.000 2.542 170 D HA 0.028 4.704 4.640 0.060 0.000 0.242 170 D C 0.157 176.557 176.300 0.168 0.000 1.207 170 D CA 0.340 54.433 54.000 0.156 0.000 1.172 170 D CB -0.180 40.707 40.800 0.146 0.000 1.126 170 D HN 0.288 nan 8.370 nan 0.000 0.500 171 T N -0.801 113.809 114.554 0.094 0.000 2.644 171 T HA 0.153 4.539 4.350 0.060 0.000 0.253 171 T C 0.748 175.458 174.700 0.015 0.000 0.910 171 T CA -0.699 61.411 62.100 0.017 0.000 1.066 171 T CB 0.011 68.871 68.868 -0.013 0.000 1.484 171 T HN 0.225 nan 8.240 nan 0.000 0.560 172 Y N 0.712 120.953 120.300 -0.099 0.000 2.436 172 Y HA 0.197 4.782 4.550 0.059 0.000 0.288 172 Y C 2.406 178.286 175.900 -0.034 0.000 1.112 172 Y CA 1.370 59.430 58.100 -0.066 0.000 1.220 172 Y CB 0.070 38.477 38.460 -0.087 0.000 1.073 172 Y HN 0.605 nan 8.280 nan 0.000 0.552 173 S N -0.888 114.705 115.700 -0.179 0.000 2.524 173 S HA 0.251 4.757 4.470 0.060 0.000 0.215 173 S C 1.603 176.138 174.600 -0.108 0.000 0.986 173 S CA 0.242 58.311 58.200 -0.219 0.000 0.911 173 S CB -0.274 62.906 63.200 -0.033 0.000 0.805 173 S HN 0.828 nan 8.310 nan 0.000 0.501 174 G N 1.710 110.482 108.800 -0.047 0.000 2.341 174 G HA2 -0.314 3.682 3.960 0.060 0.000 0.292 174 G HA3 -0.314 3.682 3.960 0.060 0.000 0.292 174 G C -0.100 174.861 174.900 0.103 0.000 1.021 174 G CA 0.632 45.765 45.100 0.056 0.000 0.905 174 G HN 0.815 nan 8.290 nan 0.000 0.508 175 R N -1.008 119.495 120.500 0.005 0.000 2.686 175 R HA 0.672 5.048 4.340 0.060 0.000 0.283 175 R C -0.999 175.222 176.300 -0.131 0.000 0.978 175 R CA -0.706 55.394 56.100 -0.000 0.000 0.897 175 R CB 2.045 32.350 30.300 0.010 0.000 1.192 175 R HN 0.257 nan 8.270 nan 0.000 0.457 176 V N 4.178 124.008 119.914 -0.139 0.000 2.569 176 V HA 0.239 4.395 4.120 0.060 0.000 0.301 176 V C 0.349 176.436 176.094 -0.011 0.000 1.044 176 V CA -1.028 61.155 62.300 -0.195 0.000 0.874 176 V CB 1.327 32.869 31.823 -0.468 0.000 1.002 176 V HN 0.680 nan 8.190 nan 0.000 0.424 177 V N 5.111 125.039 119.914 0.024 0.000 3.393 177 V HA -0.047 4.109 4.120 0.060 0.000 0.296 177 V C 1.931 178.115 176.094 0.150 0.000 1.204 177 V CA 1.025 63.385 62.300 0.101 0.000 1.323 177 V CB 0.701 32.609 31.823 0.143 0.000 1.017 177 V HN 1.004 nan 8.190 nan 0.000 0.511 178 R N 2.142 122.712 120.500 0.116 0.000 2.103 178 R HA -0.162 4.214 4.340 0.060 0.000 0.234 178 R C 2.409 178.754 176.300 0.075 0.000 1.132 178 R CA 2.165 58.315 56.100 0.083 0.000 0.925 178 R CB -0.467 29.863 30.300 0.050 0.000 0.842 178 R HN 0.777 nan 8.270 nan 0.000 0.430 179 R N -0.389 120.148 120.500 0.062 0.000 2.267 179 R HA -0.205 4.171 4.340 0.060 0.000 0.259 179 R C 1.042 177.174 176.300 -0.280 0.000 1.192 179 R CA 1.796 57.827 56.100 -0.114 0.000 1.013 179 R CB -0.087 30.131 30.300 -0.136 0.000 0.877 179 R HN 0.288 nan 8.270 nan 0.000 0.474 180 F N -0.604 119.342 119.950 -0.006 0.000 2.784 180 F HA 0.263 4.824 4.527 0.057 0.000 0.323 180 F C 0.322 176.114 175.800 -0.014 0.000 1.085 180 F CA -0.433 57.558 58.000 -0.015 0.000 1.196 180 F CB 0.257 39.263 39.000 0.011 0.000 1.053 180 F HN -0.326 nan 8.300 nan 0.000 0.578 181 K N 1.481 121.991 120.400 0.183 0.000 2.366 181 K HA 0.235 4.591 4.320 0.060 0.000 0.272 181 K C 1.147 177.813 176.600 0.109 0.000 1.151 181 K CA 0.938 57.328 56.287 0.171 0.000 1.173 181 K CB -0.628 31.955 32.500 0.138 0.000 0.853 181 K HN 0.426 nan 8.250 nan 0.000 0.473 182 G N 1.993 110.878 108.800 0.141 0.000 2.160 182 G HA2 -0.314 3.682 3.960 0.060 0.000 0.244 182 G HA3 -0.314 3.682 3.960 0.060 0.000 0.244 182 G C 0.699 175.577 174.900 -0.036 0.000 1.022 182 G CA 0.455 45.589 45.100 0.057 0.000 0.741 182 G HN 0.587 nan 8.290 nan 0.000 0.508 183 S N -1.040 114.649 115.700 -0.018 0.000 2.522 183 S HA 0.170 4.676 4.470 0.060 0.000 0.227 183 S C 2.101 176.541 174.600 -0.266 0.000 0.986 183 S CA 1.444 59.510 58.200 -0.224 0.000 0.929 183 S CB -0.199 63.008 63.200 0.011 0.000 0.769 183 S HN 0.634 nan 8.310 nan 0.000 0.529 184 M N 0.208 119.836 119.600 0.047 0.000 2.476 184 M HA 0.189 4.705 4.480 0.060 0.000 0.262 184 M C 1.854 178.214 176.300 0.100 0.000 1.111 184 M CA 0.979 56.400 55.300 0.202 0.000 1.127 184 M CB 0.060 32.845 32.600 0.308 0.000 1.376 184 M HN 0.350 nan 8.290 nan 0.000 0.465 185 E N -0.116 120.091 120.200 0.012 0.000 2.230 185 E HA -0.201 4.185 4.350 0.060 0.000 0.192 185 E C 1.653 178.231 176.600 -0.037 0.000 0.987 185 E CA 0.746 57.150 56.400 0.006 0.000 0.841 185 E CB 0.244 29.941 29.700 -0.006 0.000 0.783 185 E HN 0.411 nan 8.360 nan 0.000 0.481 186 E N 0.067 120.171 120.200 -0.161 0.000 2.110 186 E HA -0.170 4.216 4.350 0.060 0.000 0.193 186 E C 1.384 177.946 176.600 -0.064 0.000 0.988 186 E CA 1.638 57.898 56.400 -0.232 0.000 0.804 186 E CB -0.237 29.145 29.700 -0.529 0.000 0.745 186 E HN 0.399 nan 8.360 nan 0.000 0.458 187 W N 0.473 121.764 121.300 -0.015 0.000 2.452 187 W HA -0.048 4.658 4.660 0.077 0.000 0.313 187 W C 2.669 179.150 176.519 -0.063 0.000 1.176 187 W CA 0.415 57.725 57.345 -0.058 0.000 1.350 187 W CB -0.506 28.882 29.460 -0.120 0.000 1.148 187 W HN 0.138 nan 8.180 nan 0.000 0.498 188 Q N 0.927 120.846 119.800 0.199 0.000 2.012 188 Q HA -0.335 4.040 4.340 0.060 0.000 0.211 188 Q C 2.317 178.355 176.000 0.064 0.000 1.009 188 Q CA 2.793 58.654 55.803 0.096 0.000 0.866 188 Q CB -0.579 28.206 28.738 0.079 0.000 0.945 188 Q HN 0.265 nan 8.270 nan 0.000 0.414 189 A N 0.482 123.334 122.820 0.053 0.000 1.883 189 A HA -0.221 4.135 4.320 0.060 0.000 0.217 189 A C 2.085 179.694 177.584 0.041 0.000 1.186 189 A CA 1.882 53.937 52.037 0.030 0.000 0.624 189 A CB -0.691 18.317 19.000 0.014 0.000 0.822 189 A HN 0.549 nan 8.150 nan 0.000 0.444 190 M N -1.793 117.856 119.600 0.081 0.000 2.337 190 M HA -0.095 4.421 4.480 0.060 0.000 0.261 190 M C 1.474 177.810 176.300 0.060 0.000 1.067 190 M CA 1.467 56.824 55.300 0.094 0.000 1.074 190 M CB -0.330 32.386 32.600 0.194 0.000 1.395 190 M HN 0.789 nan 8.290 nan 0.000 0.431 191 G N -0.038 108.789 108.800 0.045 0.000 2.143 191 G HA2 -0.135 3.861 3.960 0.060 0.000 0.175 191 G HA3 -0.135 3.861 3.960 0.060 0.000 0.175 191 G C -0.131 174.765 174.900 -0.007 0.000 1.004 191 G CA -0.353 44.753 45.100 0.011 0.000 0.671 191 G HN 0.270 nan 8.290 nan 0.000 0.512 192 V N 2.371 122.276 119.914 -0.016 0.000 2.785 192 V HA 0.633 4.789 4.120 0.060 0.000 0.300 192 V C 1.610 177.656 176.094 -0.080 0.000 1.062 192 V CA 0.275 62.522 62.300 -0.088 0.000 1.029 192 V CB 1.620 33.327 31.823 -0.194 0.000 1.024 192 V HN 0.476 nan 8.190 nan 0.000 0.477 193 M N 1.809 121.351 119.600 -0.097 0.000 2.638 193 M HA 0.321 4.837 4.480 0.060 0.000 0.256 193 M C 0.232 176.472 176.300 -0.100 0.000 1.282 193 M CA 0.332 55.586 55.300 -0.076 0.000 1.155 193 M CB 0.513 33.072 32.600 -0.067 0.000 1.345 193 M HN 0.716 nan 8.290 nan 0.000 0.523 194 N N -0.403 118.217 118.700 -0.132 0.000 2.629 194 N HA 0.282 5.058 4.740 0.060 0.000 0.279 194 N C -1.919 173.504 175.510 -0.145 0.000 1.344 194 N CA -0.487 52.509 53.050 -0.090 0.000 0.789 194 N CB 1.005 39.474 38.487 -0.031 0.000 1.508 194 N HN 0.138 nan 8.380 nan 0.000 0.516 195 Y N -0.227 120.046 120.300 -0.044 0.000 2.662 195 Y HA 0.229 4.818 4.550 0.066 0.000 0.358 195 Y C -0.387 175.489 175.900 -0.040 0.000 1.041 195 Y CA -0.752 57.315 58.100 -0.054 0.000 1.184 195 Y CB 0.349 38.772 38.460 -0.063 0.000 1.114 195 Y HN 0.669 nan 8.280 nan 0.000 0.650 196 E N -0.502 119.776 120.200 0.129 0.000 2.284 196 E HA 0.519 4.905 4.350 0.060 0.000 0.255 196 E C -0.105 176.550 176.600 0.091 0.000 1.052 196 E CA -0.629 55.828 56.400 0.095 0.000 0.904 196 E CB 1.122 30.857 29.700 0.058 0.000 1.217 196 E HN 0.353 nan 8.360 nan 0.000 0.438 197 M N -0.268 119.380 119.600 0.081 0.000 2.347 197 M HA 0.246 4.762 4.480 0.060 0.000 0.302 197 M C -0.124 176.206 176.300 0.051 0.000 1.051 197 M CA 0.255 55.599 55.300 0.074 0.000 0.988 197 M CB 0.531 33.188 32.600 0.095 0.000 1.475 197 M HN 0.556 nan 8.290 nan 0.000 0.530 198 E N -1.286 118.936 120.200 0.037 0.000 2.633 198 E HA 0.056 4.441 4.350 0.060 0.000 0.222 198 E C 1.706 178.313 176.600 0.011 0.000 0.899 198 E CA 0.420 56.833 56.400 0.022 0.000 1.292 198 E CB 0.376 30.086 29.700 0.017 0.000 1.257 198 E HN 0.302 nan 8.360 nan 0.000 0.626 199 S N 0.820 116.527 115.700 0.012 0.000 2.407 199 S HA -0.270 4.236 4.470 0.060 0.000 0.235 199 S C 2.098 176.697 174.600 -0.001 0.000 1.036 199 S CA 1.233 59.435 58.200 0.003 0.000 1.013 199 S CB -0.358 62.842 63.200 -0.000 0.000 0.820 199 S HN 0.268 nan 8.310 nan 0.000 0.476 200 A N 2.085 124.908 122.820 0.005 0.000 1.825 200 A HA -0.014 4.342 4.320 0.060 0.000 0.214 200 A C 2.535 180.125 177.584 0.010 0.000 1.206 200 A CA 2.108 54.152 52.037 0.012 0.000 0.609 200 A CB -1.784 17.229 19.000 0.022 0.000 0.851 200 A HN 0.537 nan 8.150 nan 0.000 0.445 201 T N 0.496 115.060 114.554 0.016 0.000 2.665 201 T HA -0.208 4.178 4.350 0.060 0.000 0.268 201 T C 1.816 176.470 174.700 -0.075 0.000 1.035 201 T CA 1.677 63.789 62.100 0.021 0.000 1.151 201 T CB -0.659 68.239 68.868 0.049 0.000 0.862 201 T HN 0.370 nan 8.240 nan 0.000 0.438 202 L N 1.332 122.505 121.223 -0.084 0.000 1.952 202 L HA -0.149 4.227 4.340 0.060 0.000 0.231 202 L C 2.262 179.055 176.870 -0.128 0.000 1.088 202 L CA 1.839 56.599 54.840 -0.134 0.000 0.802 202 L CB -1.207 40.805 42.059 -0.078 0.000 0.903 202 L HN 0.271 nan 8.230 nan 0.000 0.439 203 L N -0.967 120.222 121.223 -0.056 0.000 1.978 203 L HA -0.301 4.075 4.340 0.060 0.000 0.218 203 L C 2.401 179.254 176.870 -0.028 0.000 1.075 203 L CA 2.287 57.116 54.840 -0.018 0.000 0.767 203 L CB -1.305 40.765 42.059 0.018 0.000 0.890 203 L HN 0.442 nan 8.230 nan 0.000 0.434 204 T N -0.350 114.189 114.554 -0.025 0.000 2.684 204 T HA -0.312 4.074 4.350 0.060 0.000 0.267 204 T C 1.791 176.389 174.700 -0.170 0.000 1.036 204 T CA 2.014 64.087 62.100 -0.045 0.000 1.148 204 T CB -0.295 68.580 68.868 0.012 0.000 0.863 204 T HN 0.336 nan 8.240 nan 0.000 0.436 205 M N 0.391 119.834 119.600 -0.262 0.000 2.117 205 M HA -0.133 4.383 4.480 0.060 0.000 0.262 205 M C 2.185 178.206 176.300 -0.465 0.000 1.065 205 M CA 1.719 56.629 55.300 -0.651 0.000 1.114 205 M CB -0.467 31.548 32.600 -0.975 0.000 1.361 205 M HN 0.311 nan 8.290 nan 0.000 0.408 206 C N 0.669 119.799 119.300 -0.283 0.000 2.476 206 C HA 0.107 4.603 4.460 0.060 0.000 0.278 206 C C 2.721 177.670 174.990 -0.068 0.000 1.274 206 C CA 0.843 59.772 59.018 -0.148 0.000 1.713 206 C CB -1.343 26.364 27.740 -0.056 0.000 2.039 206 C HN 0.717 nan 8.230 nan 0.000 0.484 207 A N 0.619 123.418 122.820 -0.035 0.000 2.263 207 A HA 0.083 4.439 4.320 0.060 0.000 0.205 207 A C 1.361 178.956 177.584 0.018 0.000 1.226 207 A CA 1.338 53.411 52.037 0.060 0.000 0.810 207 A CB -0.519 18.582 19.000 0.168 0.000 0.784 207 A HN 0.747 nan 8.150 nan 0.000 0.486 208 S N -2.805 112.819 115.700 -0.127 0.000 2.977 208 S HA 0.420 4.925 4.470 0.060 0.000 0.250 208 S C 0.271 174.820 174.600 -0.086 0.000 1.005 208 S CA -0.233 57.846 58.200 -0.200 0.000 1.081 208 S CB 0.125 63.049 63.200 -0.460 0.000 1.018 208 S HN 0.500 nan 8.310 nan 0.000 0.539 209 Q N -0.130 119.647 119.800 -0.038 0.000 2.010 209 Q HA 0.366 4.742 4.340 0.060 0.000 0.215 209 Q C 1.107 177.116 176.000 0.016 0.000 0.697 209 Q CA 0.480 56.275 55.803 -0.013 0.000 0.855 209 Q CB 1.169 29.882 28.738 -0.040 0.000 1.235 209 Q HN 0.671 nan 8.270 nan 0.000 0.442 210 G N 0.546 109.361 108.800 0.026 0.000 2.367 210 G HA2 -0.120 3.876 3.960 0.060 0.000 0.181 210 G HA3 -0.120 3.876 3.960 0.060 0.000 0.181 210 G C -0.174 174.755 174.900 0.048 0.000 1.000 210 G CA -0.450 44.675 45.100 0.041 0.000 0.693 210 G HN 0.072 nan 8.290 nan 0.000 0.480 211 L N 1.623 122.879 121.223 0.055 0.000 2.395 211 L HA 0.627 5.003 4.340 0.060 0.000 0.269 211 L C 1.216 178.142 176.870 0.092 0.000 1.133 211 L CA -0.873 54.021 54.840 0.090 0.000 0.812 211 L CB 0.642 42.803 42.059 0.170 0.000 1.125 211 L HN 0.069 nan 8.230 nan 0.000 0.452 212 R N 1.436 121.989 120.500 0.089 0.000 2.580 212 R HA 0.837 5.213 4.340 0.060 0.000 0.267 212 R C -0.487 175.885 176.300 0.119 0.000 1.125 212 R CA -0.451 55.698 56.100 0.082 0.000 1.188 212 R CB 1.001 31.331 30.300 0.049 0.000 1.155 212 R HN 0.806 nan 8.270 nan 0.000 0.586 213 A N -0.600 122.276 122.820 0.094 0.000 2.567 213 A HA 0.672 5.028 4.320 0.060 0.000 0.291 213 A C -1.194 176.430 177.584 0.066 0.000 1.048 213 A CA -0.209 51.892 52.037 0.107 0.000 0.661 213 A CB 1.686 20.740 19.000 0.091 0.000 1.288 213 A HN 0.771 nan 8.150 nan 0.000 0.424 214 G N -1.113 107.724 108.800 0.060 0.000 2.721 214 G HA2 0.810 4.806 3.960 0.060 0.000 0.296 214 G HA3 0.810 4.806 3.960 0.060 0.000 0.296 214 G C -1.329 173.590 174.900 0.032 0.000 1.383 214 G CA 0.014 45.135 45.100 0.034 0.000 0.788 214 G HN 2.036 nan 8.290 nan 0.000 0.500 215 M N 0.321 119.933 119.600 0.021 0.000 2.307 215 M HA 0.627 5.143 4.480 0.060 0.000 0.279 215 M C -2.047 174.262 176.300 0.014 0.000 1.080 215 M CA -0.671 54.640 55.300 0.019 0.000 0.964 215 M CB 1.651 34.260 32.600 0.015 0.000 1.825 215 M HN 1.359 nan 8.290 nan 0.000 0.489 216 V N 3.687 123.611 119.914 0.016 0.000 2.932 216 V HA 1.077 5.233 4.120 0.060 0.000 0.307 216 V C -1.996 174.110 176.094 0.020 0.000 1.147 216 V CA 0.454 62.764 62.300 0.016 0.000 0.951 216 V CB 1.893 33.724 31.823 0.013 0.000 1.031 216 V HN 1.643 nan 8.190 nan 0.000 0.426 217 A N 3.618 126.451 122.820 0.022 0.000 2.594 217 A HA 0.943 5.299 4.320 0.060 0.000 0.295 217 A C -0.232 177.369 177.584 0.028 0.000 1.071 217 A CA -0.201 51.851 52.037 0.024 0.000 0.685 217 A CB 1.746 20.760 19.000 0.024 0.000 1.285 217 A HN 1.968 nan 8.150 nan 0.000 0.405 218 G N -0.190 108.627 108.800 0.029 0.000 2.367 218 G HA2 0.534 4.530 3.960 0.060 0.000 0.314 218 G HA3 0.534 4.530 3.960 0.060 0.000 0.314 218 G C -0.470 174.448 174.900 0.029 0.000 1.130 218 G CA -0.449 44.670 45.100 0.033 0.000 0.864 218 G HN 1.093 nan 8.290 nan 0.000 0.486 219 V N 3.762 123.692 119.914 0.027 0.000 2.381 219 V HA 0.057 4.213 4.120 0.060 0.000 0.257 219 V C 1.531 177.640 176.094 0.024 0.000 1.057 219 V CA -0.002 62.311 62.300 0.022 0.000 1.013 219 V CB -0.050 31.779 31.823 0.010 0.000 1.069 219 V HN 0.753 nan 8.190 nan 0.000 0.484 220 I N 2.868 123.454 120.570 0.027 0.000 3.030 220 I HA 0.349 4.555 4.170 0.060 0.000 0.270 220 I C 0.524 176.657 176.117 0.027 0.000 1.211 220 I CA 0.732 62.047 61.300 0.026 0.000 1.479 220 I CB 0.706 38.723 38.000 0.028 0.000 1.105 220 I HN 0.424 nan 8.210 nan 0.000 0.447 221 V N 2.293 122.225 119.914 0.030 0.000 2.737 221 V HA 0.334 4.490 4.120 0.060 0.000 0.298 221 V C -1.571 174.540 176.094 0.028 0.000 1.163 221 V CA -0.616 61.701 62.300 0.028 0.000 0.925 221 V CB 1.785 33.627 31.823 0.032 0.000 1.037 221 V HN 0.386 nan 8.190 nan 0.000 0.433 222 N N 6.659 125.374 118.700 0.024 0.000 2.439 222 N HA 0.373 5.149 4.740 0.060 0.000 0.249 222 N C 0.999 176.530 175.510 0.035 0.000 1.003 222 N CA -0.347 52.720 53.050 0.027 0.000 0.942 222 N CB 1.455 39.952 38.487 0.016 0.000 1.115 222 N HN 0.739 nan 8.380 nan 0.000 0.505 223 R N 0.989 121.518 120.500 0.048 0.000 2.221 223 R HA -0.156 4.219 4.340 0.060 0.000 0.215 223 R C 1.663 177.992 176.300 0.048 0.000 1.092 223 R CA 2.092 58.220 56.100 0.047 0.000 0.858 223 R CB -1.192 29.151 30.300 0.071 0.000 0.791 223 R HN 0.619 nan 8.270 nan 0.000 0.442 224 T N 0.942 115.534 114.554 0.062 0.000 2.837 224 T HA -0.262 4.124 4.350 0.060 0.000 0.266 224 T C 0.930 175.655 174.700 0.041 0.000 1.077 224 T CA 1.398 63.530 62.100 0.054 0.000 1.133 224 T CB -0.167 68.737 68.868 0.059 0.000 0.830 224 T HN 0.280 nan 8.240 nan 0.000 0.512 225 Q N -0.321 119.502 119.800 0.038 0.000 2.318 225 Q HA 0.256 4.632 4.340 0.060 0.000 0.222 225 Q C 0.748 176.764 176.000 0.027 0.000 1.003 225 Q CA -0.559 55.262 55.803 0.031 0.000 0.936 225 Q CB 0.827 29.581 28.738 0.027 0.000 1.204 225 Q HN 0.473 nan 8.270 nan 0.000 0.524 226 Q N 0.811 120.625 119.800 0.024 0.000 1.810 226 Q HA -0.008 4.368 4.340 0.060 0.000 0.150 226 Q C -0.802 175.210 176.000 0.019 0.000 0.456 226 Q CA 0.244 56.059 55.803 0.021 0.000 0.727 226 Q CB 0.191 28.941 28.738 0.020 0.000 0.890 226 Q HN 0.757 nan 8.270 nan 0.000 0.301 227 E N 2.717 122.928 120.200 0.018 0.000 1.477 227 E HA -0.228 4.157 4.350 0.060 0.000 0.193 227 E C -0.002 176.608 176.600 0.016 0.000 1.137 227 E CA 0.582 56.992 56.400 0.017 0.000 0.566 227 E CB -2.148 27.562 29.700 0.017 0.000 1.013 227 E HN 0.447 nan 8.360 nan 0.000 0.267 228 I N 3.802 124.382 120.570 0.015 0.000 2.894 228 I HA -0.175 4.031 4.170 0.060 0.000 0.182 228 I C -1.616 174.510 176.117 0.014 0.000 0.923 228 I CA -0.171 61.138 61.300 0.015 0.000 2.645 228 I CB 0.285 38.293 38.000 0.013 0.000 0.695 228 I HN 0.375 nan 8.210 nan 0.000 0.358 229 P HA -0.016 nan 4.420 nan 0.000 0.262 229 P C -0.944 176.364 177.300 0.013 0.000 1.199 229 P CA 0.118 63.227 63.100 0.015 0.000 0.763 229 P CB 0.189 31.899 31.700 0.016 0.000 0.790 230 N N 3.090 121.797 118.700 0.012 0.000 2.417 230 N HA -0.003 4.773 4.740 0.060 0.000 0.272 230 N C 1.696 177.211 175.510 0.009 0.000 1.304 230 N CA 0.256 53.312 53.050 0.010 0.000 0.906 230 N CB 0.639 39.133 38.487 0.011 0.000 1.135 230 N HN 0.446 nan 8.380 nan 0.000 0.483 231 A N 3.602 126.426 122.820 0.007 0.000 1.887 231 A HA -0.345 4.011 4.320 0.060 0.000 0.225 231 A C 2.054 179.639 177.584 0.003 0.000 1.464 231 A CA 2.232 54.272 52.037 0.005 0.000 0.717 231 A CB -0.797 18.206 19.000 0.004 0.000 0.848 231 A HN 0.702 nan 8.150 nan 0.000 0.477 232 E N 0.064 120.265 120.200 0.002 0.000 2.187 232 E HA -0.120 4.266 4.350 0.060 0.000 0.199 232 E C 0.349 176.949 176.600 -0.001 0.000 1.004 232 E CA 1.468 57.867 56.400 -0.001 0.000 0.813 232 E CB -0.585 29.115 29.700 0.001 0.000 0.736 232 E HN 0.544 nan 8.360 nan 0.000 0.468 233 T N 0.446 115.003 114.554 0.005 0.000 2.747 233 T HA 0.426 4.812 4.350 0.060 0.000 0.301 233 T C 0.436 175.140 174.700 0.007 0.000 0.952 233 T CA 0.130 62.235 62.100 0.008 0.000 0.983 233 T CB 0.883 69.760 68.868 0.017 0.000 0.930 233 T HN 0.176 nan 8.240 nan 0.000 0.494 234 M N 2.124 121.724 119.600 0.001 0.000 1.503 234 M HA 0.148 4.663 4.480 0.060 0.000 0.289 234 M C 1.190 177.484 176.300 -0.011 0.000 0.848 234 M CA 0.614 55.914 55.300 0.000 0.000 1.036 234 M CB -0.163 32.438 32.600 0.001 0.000 2.095 234 M HN 0.298 nan 8.290 nan 0.000 0.839 235 K N 0.416 120.803 120.400 -0.022 0.000 2.063 235 K HA 0.054 4.410 4.320 0.060 0.000 0.204 235 K C 1.393 177.957 176.600 -0.060 0.000 1.039 235 K CA 1.649 57.913 56.287 -0.037 0.000 0.957 235 K CB -0.035 32.441 32.500 -0.040 0.000 0.764 235 K HN 0.539 nan 8.250 nan 0.000 0.447 236 Q N 0.209 119.967 119.800 -0.071 0.000 2.197 236 Q HA -0.141 4.235 4.340 0.060 0.000 0.207 236 Q C 1.866 177.802 176.000 -0.106 0.000 0.984 236 Q CA 2.099 57.822 55.803 -0.133 0.000 0.869 236 Q CB -0.265 28.413 28.738 -0.099 0.000 0.906 236 Q HN 0.342 nan 8.270 nan 0.000 0.426 237 T N 1.223 115.761 114.554 -0.027 0.000 2.665 237 T HA -0.214 4.172 4.350 0.060 0.000 0.268 237 T C 1.395 176.100 174.700 0.008 0.000 1.035 237 T CA 1.856 63.966 62.100 0.016 0.000 1.151 237 T CB -0.190 68.687 68.868 0.015 0.000 0.862 237 T HN 0.442 nan 8.240 nan 0.000 0.438 238 E N 0.620 120.808 120.200 -0.021 0.000 2.230 238 E HA 0.034 4.420 4.350 0.060 0.000 0.192 238 E C 2.532 179.106 176.600 -0.044 0.000 0.987 238 E CA 0.540 56.928 56.400 -0.021 0.000 0.841 238 E CB -0.044 29.640 29.700 -0.027 0.000 0.783 238 E HN 0.288 nan 8.360 nan 0.000 0.481 239 S N 0.787 116.427 115.700 -0.100 0.000 2.398 239 S HA -0.226 4.279 4.470 0.060 0.000 0.220 239 S C 1.760 176.283 174.600 -0.129 0.000 1.038 239 S CA 1.309 59.413 58.200 -0.161 0.000 1.080 239 S CB -0.545 62.481 63.200 -0.290 0.000 1.039 239 S HN 0.377 nan 8.310 nan 0.000 0.419 240 H N 1.646 120.708 119.070 -0.014 0.000 2.289 240 H HA -0.108 4.484 4.556 0.059 0.000 0.294 240 H C 2.443 177.763 175.328 -0.013 0.000 1.095 240 H CA 1.545 57.585 56.048 -0.014 0.000 1.256 240 H CB -1.113 28.641 29.762 -0.012 0.000 1.359 240 H HN 0.464 nan 8.280 nan 0.000 0.487 241 A N 0.617 123.505 122.820 0.115 0.000 2.245 241 A HA -0.073 4.283 4.320 0.060 0.000 0.217 241 A C 2.703 180.306 177.584 0.031 0.000 1.171 241 A CA 1.453 53.526 52.037 0.059 0.000 0.688 241 A CB -0.532 18.494 19.000 0.043 0.000 0.781 241 A HN 0.235 nan 8.150 nan 0.000 0.479 242 V N -0.956 118.969 119.914 0.018 0.000 2.436 242 V HA -0.092 4.064 4.120 0.060 0.000 0.240 242 V C 2.309 178.406 176.094 0.005 0.000 1.040 242 V CA 1.652 63.951 62.300 -0.002 0.000 1.052 242 V CB -0.457 31.350 31.823 -0.026 0.000 0.707 242 V HN 0.575 nan 8.190 nan 0.000 0.469 243 K N 0.304 120.714 120.400 0.016 0.000 2.015 243 K HA -0.229 4.127 4.320 0.060 0.000 0.216 243 K C 2.029 178.644 176.600 0.026 0.000 1.052 243 K CA 2.280 58.583 56.287 0.026 0.000 0.937 243 K CB -0.388 32.154 32.500 0.069 0.000 0.719 243 K HN 0.374 nan 8.250 nan 0.000 0.446 244 I N 0.146 120.739 120.570 0.038 0.000 2.065 244 I HA -0.374 3.832 4.170 0.060 0.000 0.236 244 I C 2.366 178.487 176.117 0.006 0.000 1.028 244 I CA 1.636 62.947 61.300 0.019 0.000 1.299 244 I CB -0.736 37.277 38.000 0.021 0.000 1.015 244 I HN 0.126 nan 8.210 nan 0.000 0.396 245 V N 0.948 120.866 119.914 0.007 0.000 2.324 245 V HA -0.263 3.893 4.120 0.060 0.000 0.250 245 V C 2.472 178.565 176.094 -0.002 0.000 1.060 245 V CA 2.246 64.548 62.300 0.002 0.000 1.042 245 V CB -0.181 31.646 31.823 0.007 0.000 0.650 245 V HN 0.298 nan 8.190 nan 0.000 0.450 246 V N 0.327 120.240 119.914 -0.001 0.000 2.231 246 V HA -0.285 3.871 4.120 0.060 0.000 0.248 246 V C 2.571 178.661 176.094 -0.006 0.000 1.054 246 V CA 2.590 64.887 62.300 -0.004 0.000 1.015 246 V CB -1.110 30.710 31.823 -0.006 0.000 0.638 246 V HN 0.742 nan 8.190 nan 0.000 0.444 247 E N 1.026 121.223 120.200 -0.004 0.000 2.077 247 E HA -0.182 4.204 4.350 0.060 0.000 0.193 247 E C 2.073 178.665 176.600 -0.014 0.000 0.989 247 E CA 1.811 58.206 56.400 -0.007 0.000 0.800 247 E CB -0.664 29.034 29.700 -0.004 0.000 0.746 247 E HN 0.487 nan 8.360 nan 0.000 0.452 248 A N 1.212 124.024 122.820 -0.014 0.000 1.873 248 A HA -0.160 4.196 4.320 0.060 0.000 0.218 248 A C 2.537 180.106 177.584 -0.025 0.000 1.193 248 A CA 2.719 54.743 52.037 -0.022 0.000 0.629 248 A CB -1.388 17.601 19.000 -0.019 0.000 0.826 248 A HN 0.464 nan 8.150 nan 0.000 0.447 249 A N -0.864 121.945 122.820 -0.019 0.000 2.076 249 A HA -0.193 4.163 4.320 0.060 0.000 0.220 249 A C 2.143 179.712 177.584 -0.024 0.000 1.160 249 A CA 1.747 53.771 52.037 -0.022 0.000 0.653 249 A CB -0.553 18.436 19.000 -0.017 0.000 0.801 249 A HN 0.591 nan 8.150 nan 0.000 0.455 250 R N -0.507 119.981 120.500 -0.020 0.000 2.103 250 R HA -0.222 4.154 4.340 0.060 0.000 0.234 250 R C 2.292 178.579 176.300 -0.022 0.000 1.132 250 R CA 2.178 58.267 56.100 -0.019 0.000 0.925 250 R CB -0.211 30.080 30.300 -0.016 0.000 0.842 250 R HN 0.453 nan 8.270 nan 0.000 0.430 251 R N 0.285 120.769 120.500 -0.027 0.000 2.152 251 R HA -0.055 4.321 4.340 0.060 0.000 0.232 251 R C 1.942 178.223 176.300 -0.031 0.000 1.117 251 R CA 0.900 56.982 56.100 -0.029 0.000 0.981 251 R CB -0.323 29.955 30.300 -0.037 0.000 0.870 251 R HN 0.299 nan 8.270 nan 0.000 0.451 252 L N 0.420 121.622 121.223 -0.035 0.000 2.599 252 L HA 0.114 4.490 4.340 0.060 0.000 0.230 252 L C 0.436 177.285 176.870 -0.036 0.000 1.141 252 L CA -0.086 54.732 54.840 -0.037 0.000 0.877 252 L CB -0.365 41.669 42.059 -0.041 0.000 1.009 252 L HN 0.079 nan 8.230 nan 0.000 0.447 253 L N 0.000 121.204 121.223 -0.031 0.000 2.949 253 L HA 0.000 4.376 4.340 0.060 0.000 0.249 253 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 253 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502