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 2ii1_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIRLSNENT IFFXDKENVP IASCQSGDTV IFETKDCFSD QITNEEQALT DATA SEQUENCE SIDFNRVNPA TGPLYVEGAR RGDXLEIEIL DIKVGKQGVX TAAPGLGALG DATA SEQUENCE ESLNSPTTKL FPIEGDDVVY STGLRLPLQP XIGVIGTAPP GEPINNGTPG DATA SEQUENCE PHGGNLDTKD IKPGTTVYLP VEVDGALLAL GDLHAAXGDG EILICGVEIA DATA SEQUENCE GTVTLKVNVK KERXFPLPAL KTDTHFXTIA SAETLDAAAV QATKNXATFL DATA SEQUENCE ANRTALSIEE AGXLLSGAGD LYVSQIVNPL KTARFSLALH YFEKLGV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.892 174.900 -0.013 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 R N 6.775 127.209 120.500 -0.110 0.000 2.480 3 R HA 0.761 5.101 4.340 0.000 0.000 0.306 3 R C -1.892 174.312 176.300 -0.161 0.000 0.958 3 R CA -0.618 55.406 56.100 -0.127 0.000 0.861 3 R CB 1.489 31.744 30.300 -0.074 0.000 1.171 3 R HN 0.596 nan 8.270 nan 0.000 0.445 4 L N 3.953 125.034 121.223 -0.237 0.000 2.296 4 L HA 0.398 4.738 4.340 0.000 0.000 0.286 4 L C 0.378 177.173 176.870 -0.126 0.000 1.023 4 L CA -0.837 53.866 54.840 -0.228 0.000 0.812 4 L CB 1.771 43.577 42.059 -0.421 0.000 1.223 4 L HN 0.746 nan 8.230 nan 0.000 0.421 5 S N 0.543 116.196 115.700 -0.078 0.000 2.652 5 S HA 0.151 4.621 4.470 0.000 0.000 0.270 5 S C 0.724 175.309 174.600 -0.024 0.000 1.243 5 S CA -0.644 57.532 58.200 -0.039 0.000 0.999 5 S CB 1.182 64.365 63.200 -0.028 0.000 0.973 5 S HN 0.739 nan 8.310 nan 0.000 0.544 6 N N 0.066 118.762 118.700 -0.007 0.000 2.461 6 N HA -0.015 4.725 4.740 0.000 0.000 0.188 6 N C 0.769 176.277 175.510 -0.004 0.000 1.134 6 N CA 0.341 53.390 53.050 -0.001 0.000 0.878 6 N CB -0.430 38.062 38.487 0.008 0.000 0.972 6 N HN 0.806 nan 8.380 nan 0.000 0.456 7 E N -0.135 120.062 120.200 -0.005 0.000 2.274 7 E HA 0.013 4.363 4.350 0.000 0.000 0.194 7 E C -0.355 176.243 176.600 -0.003 0.000 0.996 7 E CA 0.429 56.830 56.400 0.002 0.000 0.840 7 E CB -0.150 29.551 29.700 0.002 0.000 0.772 7 E HN 0.586 nan 8.360 nan 0.000 0.491 8 N N 1.258 119.948 118.700 -0.017 0.000 2.817 8 N HA 0.078 4.819 4.740 0.000 0.000 0.234 8 N C -1.111 174.372 175.510 -0.045 0.000 1.066 8 N CA -0.230 52.807 53.050 -0.022 0.000 0.926 8 N CB 1.246 39.718 38.487 -0.025 0.000 1.176 8 N HN -0.027 nan 8.380 nan 0.000 0.506 9 T N -0.963 113.541 114.554 -0.082 0.000 2.887 9 T HA 0.712 5.062 4.350 0.000 0.000 0.288 9 T C -0.108 174.422 174.700 -0.283 0.000 1.021 9 T CA -0.919 61.062 62.100 -0.197 0.000 1.000 9 T CB 1.186 69.885 68.868 -0.282 0.000 1.034 9 T HN 0.275 nan 8.240 nan 0.000 0.467 10 I N -1.285 119.078 120.570 -0.344 0.000 2.740 10 I HA 0.679 4.849 4.170 0.000 0.000 0.303 10 I C -0.634 175.183 176.117 -0.500 0.000 1.044 10 I CA -1.460 59.678 61.300 -0.270 0.000 1.064 10 I CB 1.726 39.703 38.000 -0.039 0.000 1.249 10 I HN 0.546 nan 8.210 nan 0.000 0.433 11 F N 2.165 122.194 119.950 0.132 0.000 2.706 11 F HA 0.464 4.991 4.527 0.001 0.000 0.308 11 F C -0.055 175.643 175.800 -0.170 0.000 1.095 11 F CA -0.114 57.894 58.000 0.014 0.000 1.244 11 F CB 0.299 39.330 39.000 0.053 0.000 1.063 11 F HN 0.288 nan 8.300 nan 0.000 0.582 15 K N 1.920 122.331 120.400 0.019 0.000 2.360 15 K HA -0.086 4.234 4.320 0.000 0.000 0.201 15 K C 0.413 177.034 176.600 0.035 0.000 1.046 15 K CA 0.991 57.293 56.287 0.024 0.000 0.945 15 K CB 0.336 32.844 32.500 0.014 0.000 0.750 15 K HN 0.212 nan 8.250 nan 0.000 0.464 16 E N 0.983 121.199 120.200 0.027 0.000 2.472 16 E HA 0.093 4.443 4.350 0.000 0.000 0.196 16 E C -0.336 176.283 176.600 0.032 0.000 1.033 16 E CA -0.068 56.347 56.400 0.024 0.000 0.886 16 E CB 0.067 29.771 29.700 0.006 0.000 0.944 16 E HN 0.311 nan 8.360 nan 0.000 0.492 17 N N 1.244 119.970 118.700 0.044 0.000 2.483 17 N HA 0.010 4.750 4.740 0.000 0.000 0.264 17 N C -0.172 175.372 175.510 0.056 0.000 1.197 17 N CA 0.151 53.232 53.050 0.051 0.000 0.927 17 N CB 1.175 39.699 38.487 0.062 0.000 1.065 17 N HN -0.193 nan 8.380 nan 0.000 0.461 18 V N 4.532 124.474 119.914 0.046 0.000 2.530 18 V HA 0.189 4.309 4.120 0.000 0.000 0.282 18 V C -1.808 174.318 176.094 0.053 0.000 1.048 18 V CA -1.403 60.923 62.300 0.044 0.000 0.997 18 V CB 0.874 32.711 31.823 0.024 0.000 0.987 18 V HN 0.556 nan 8.190 nan 0.000 0.477 19 P HA 0.129 nan 4.420 nan 0.000 0.265 19 P C 0.892 178.214 177.300 0.036 0.000 1.193 19 P CA 0.028 63.179 63.100 0.085 0.000 0.765 19 P CB 0.361 32.146 31.700 0.142 0.000 0.823 20 I N -0.041 120.543 120.570 0.024 0.000 3.578 20 I HA 0.470 4.640 4.170 0.000 0.000 0.295 20 I C 0.444 176.547 176.117 -0.022 0.000 1.280 20 I CA 0.188 61.484 61.300 -0.007 0.000 1.347 20 I CB 0.008 37.996 38.000 -0.020 0.000 1.051 20 I HN 0.198 nan 8.210 nan 0.000 0.460 21 A N 0.024 122.841 122.820 -0.005 0.000 2.583 21 A HA 0.732 5.053 4.320 0.000 0.000 0.292 21 A C -0.933 176.671 177.584 0.033 0.000 1.045 21 A CA -0.467 51.559 52.037 -0.018 0.000 0.672 21 A CB 1.052 20.010 19.000 -0.070 0.000 1.283 21 A HN 0.132 nan 8.150 nan 0.000 0.419 22 S N -0.764 114.952 115.700 0.028 0.000 2.570 22 S HA 0.823 5.293 4.470 0.000 0.000 0.286 22 S C -0.307 174.323 174.600 0.049 0.000 1.099 22 S CA -0.008 58.241 58.200 0.081 0.000 0.913 22 S CB 1.358 64.591 63.200 0.055 0.000 1.085 22 S HN 2.057 nan 8.310 nan 0.000 0.480 23 C N 0.981 120.327 119.300 0.076 0.000 3.285 23 C HA 0.786 5.246 4.460 0.000 0.000 0.320 23 C C -1.324 173.703 174.990 0.062 0.000 1.411 23 C CA -0.909 58.138 59.018 0.048 0.000 1.429 23 C CB 0.976 28.735 27.740 0.031 0.000 1.812 23 C HN 0.699 nan 8.230 nan 0.000 0.454 24 Q N 1.002 120.827 119.800 0.042 0.000 2.204 24 Q HA 0.435 4.776 4.340 0.000 0.000 0.254 24 Q C 0.096 176.115 176.000 0.032 0.000 0.981 24 Q CA -0.097 55.730 55.803 0.040 0.000 0.897 24 Q CB 1.625 30.381 28.738 0.029 0.000 1.273 24 Q HN 0.910 nan 8.270 nan 0.000 0.464 25 S N -0.386 115.331 115.700 0.028 0.000 2.563 25 S HA 0.252 4.722 4.470 0.000 0.000 0.294 25 S C 1.041 175.653 174.600 0.019 0.000 1.279 25 S CA 1.334 59.547 58.200 0.021 0.000 1.069 25 S CB -0.366 62.845 63.200 0.019 0.000 0.828 25 S HN 0.827 nan 8.310 nan 0.000 0.497 26 G N 4.020 112.830 108.800 0.018 0.000 2.195 26 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 26 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 26 G C -0.265 174.644 174.900 0.015 0.000 0.984 26 G CA 0.083 45.192 45.100 0.015 0.000 0.633 26 G HN 0.702 nan 8.290 nan 0.000 0.525 27 D N 1.348 121.758 120.400 0.018 0.000 2.372 27 D HA 0.471 5.111 4.640 0.000 0.000 0.243 27 D C 0.743 177.054 176.300 0.020 0.000 1.121 27 D CA 0.614 54.623 54.000 0.016 0.000 0.898 27 D CB 0.823 41.632 40.800 0.015 0.000 1.202 27 D HN 0.081 nan 8.370 nan 0.000 0.428 28 T N 1.260 115.823 114.554 0.015 0.000 2.794 28 T HA 0.371 4.721 4.350 0.000 0.000 0.296 28 T C -0.024 174.687 174.700 0.019 0.000 0.949 28 T CA -0.481 61.630 62.100 0.020 0.000 1.101 28 T CB 0.568 69.443 68.868 0.013 0.000 0.905 28 T HN -0.008 nan 8.240 nan 0.000 0.516 29 V N 5.117 125.058 119.914 0.047 0.000 2.540 29 V HA 0.522 4.642 4.120 0.000 0.000 0.302 29 V C -0.187 175.948 176.094 0.070 0.000 1.035 29 V CA -0.917 61.399 62.300 0.027 0.000 0.873 29 V CB 1.717 33.584 31.823 0.073 0.000 0.992 29 V HN 0.777 nan 8.190 nan 0.000 0.428 30 I N 4.516 125.065 120.570 -0.034 0.000 2.362 30 I HA 0.483 4.653 4.170 0.000 0.000 0.289 30 I C -1.113 174.968 176.117 -0.060 0.000 0.994 30 I CA -0.154 61.160 61.300 0.024 0.000 1.158 30 I CB 1.432 39.430 38.000 -0.004 0.000 1.315 30 I HN 0.417 nan 8.210 nan 0.000 0.451 31 F N 3.888 123.820 119.950 -0.029 0.000 2.402 31 F HA 0.448 4.975 4.527 0.000 0.000 0.355 31 F C 0.787 176.566 175.800 -0.035 0.000 1.123 31 F CA -0.506 57.474 58.000 -0.034 0.000 1.021 31 F CB 1.363 40.337 39.000 -0.044 0.000 1.160 31 F HN 0.511 nan 8.300 nan 0.000 0.451 32 E N 0.992 121.246 120.200 0.089 0.000 2.259 32 E HA 0.577 4.927 4.350 0.000 0.000 0.281 32 E C -0.110 176.525 176.600 0.059 0.000 1.027 32 E CA -0.586 55.846 56.400 0.055 0.000 0.838 32 E CB 0.857 30.567 29.700 0.017 0.000 1.066 32 E HN 0.579 nan 8.360 nan 0.000 0.401 33 T N -0.615 113.962 114.554 0.037 0.000 2.908 33 T HA 0.664 5.014 4.350 0.000 0.000 0.290 33 T C -0.131 174.571 174.700 0.004 0.000 1.034 33 T CA -0.926 61.183 62.100 0.015 0.000 1.010 33 T CB 1.083 69.944 68.868 -0.012 0.000 1.068 33 T HN 0.396 nan 8.240 nan 0.000 0.481 34 K N 1.456 121.854 120.400 -0.003 0.000 2.106 34 K HA 0.449 4.769 4.320 0.000 0.000 0.246 34 K C -0.043 176.553 176.600 -0.006 0.000 0.987 34 K CA -0.967 55.326 56.287 0.010 0.000 0.904 34 K CB 0.624 33.140 32.500 0.026 0.000 1.071 34 K HN 0.868 nan 8.250 nan 0.000 0.453 35 D N -0.662 119.747 120.400 0.016 0.000 2.363 35 D HA -0.068 4.572 4.640 0.000 0.000 0.240 35 D C 1.022 177.269 176.300 -0.088 0.000 1.236 35 D CA -0.636 53.358 54.000 -0.012 0.000 0.927 35 D CB 0.404 41.247 40.800 0.071 0.000 1.150 35 D HN 0.673 nan 8.370 nan 0.000 0.458 36 C N -1.347 117.796 119.300 -0.262 0.000 2.511 36 C HA 0.221 4.681 4.460 0.000 0.000 0.277 36 C C 1.478 176.182 174.990 -0.476 0.000 1.451 36 C CA -0.694 58.109 59.018 -0.357 0.000 1.735 36 C CB -1.964 25.558 27.740 -0.363 0.000 1.704 36 C HN 0.453 nan 8.230 nan 0.000 0.571 37 F N 1.083 121.031 119.950 -0.003 0.000 2.693 37 F HA 0.297 4.825 4.527 0.000 0.000 0.303 37 F C 1.599 177.386 175.800 -0.022 0.000 1.097 37 F CA 0.115 58.083 58.000 -0.054 0.000 1.330 37 F CB -0.935 38.021 39.000 -0.073 0.000 1.067 37 F HN 0.171 nan 8.300 nan 0.000 0.565 38 S N 1.198 116.975 115.700 0.129 0.000 3.581 38 S HA -0.245 4.226 4.470 0.000 0.000 0.354 38 S C 0.033 174.704 174.600 0.117 0.000 1.059 38 S CA 0.767 59.043 58.200 0.127 0.000 1.060 38 S CB -1.346 61.952 63.200 0.165 0.000 0.908 38 S HN 0.689 nan 8.310 nan 0.000 0.475 39 D N -1.289 119.195 120.400 0.141 0.000 3.041 39 D HA -0.197 4.443 4.640 0.000 0.000 0.220 39 D C 0.878 177.229 176.300 0.086 0.000 1.157 39 D CA 1.429 55.499 54.000 0.116 0.000 0.876 39 D CB -1.264 39.582 40.800 0.076 0.000 1.107 39 D HN 0.740 nan 8.370 nan 0.000 0.422 40 Q N -0.437 119.418 119.800 0.093 0.000 2.245 40 Q HA 0.080 4.420 4.340 0.000 0.000 0.201 40 Q C 1.085 177.061 176.000 -0.041 0.000 0.955 40 Q CA 0.693 56.507 55.803 0.018 0.000 0.870 40 Q CB 0.480 29.216 28.738 -0.003 0.000 0.945 40 Q HN 0.490 nan 8.270 nan 0.000 0.461 41 I N 1.591 122.114 120.570 -0.079 0.000 2.297 41 I HA 0.071 4.241 4.170 0.000 0.000 0.291 41 I C 0.643 176.725 176.117 -0.058 0.000 1.033 41 I CA -0.012 61.200 61.300 -0.147 0.000 1.253 41 I CB 1.242 39.025 38.000 -0.361 0.000 1.396 41 I HN 0.073 nan 8.210 nan 0.000 0.476 42 T N 0.782 115.309 114.554 -0.046 0.000 3.043 42 T HA 0.130 4.480 4.350 0.000 0.000 0.272 42 T C 0.316 174.998 174.700 -0.030 0.000 0.990 42 T CA -0.392 61.696 62.100 -0.020 0.000 0.897 42 T CB -0.006 68.856 68.868 -0.010 0.000 1.111 42 T HN 0.648 nan 8.240 nan 0.000 0.529 43 N N 0.476 119.146 118.700 -0.049 0.000 2.308 43 N HA 0.148 4.889 4.740 0.000 0.000 0.283 43 N C -0.372 175.099 175.510 -0.065 0.000 1.105 43 N CA -0.424 52.596 53.050 -0.050 0.000 0.840 43 N CB 2.221 40.683 38.487 -0.042 0.000 1.633 43 N HN 0.047 nan 8.380 nan 0.000 0.476 44 E N 0.500 120.660 120.200 -0.067 0.000 2.427 44 E HA -0.028 4.322 4.350 0.000 0.000 0.196 44 E C 0.107 176.667 176.600 -0.067 0.000 1.028 44 E CA 0.549 56.903 56.400 -0.076 0.000 0.864 44 E CB 0.379 30.026 29.700 -0.090 0.000 0.813 44 E HN 0.532 nan 8.360 nan 0.000 0.514 45 E N 0.679 120.845 120.200 -0.057 0.000 2.479 45 E HA 0.041 4.391 4.350 0.000 0.000 0.193 45 E C -0.110 176.461 176.600 -0.048 0.000 1.049 45 E CA 0.124 56.495 56.400 -0.047 0.000 0.870 45 E CB 0.306 29.983 29.700 -0.038 0.000 0.944 45 E HN 0.323 nan 8.360 nan 0.000 0.492 46 Q N 0.371 120.133 119.800 -0.062 0.000 2.288 46 Q HA 0.375 4.715 4.340 0.000 0.000 0.258 46 Q C -0.447 175.507 176.000 -0.077 0.000 0.957 46 Q CA -0.334 55.427 55.803 -0.070 0.000 0.919 46 Q CB 1.441 30.124 28.738 -0.092 0.000 1.185 46 Q HN 0.038 nan 8.270 nan 0.000 0.408 47 A N 2.585 125.373 122.820 -0.055 0.000 2.331 47 A HA 0.110 4.430 4.320 0.000 0.000 0.283 47 A C 0.712 178.265 177.584 -0.051 0.000 1.142 47 A CA -0.472 51.541 52.037 -0.040 0.000 0.812 47 A CB 0.442 19.437 19.000 -0.009 0.000 1.074 47 A HN 0.887 nan 8.150 nan 0.000 0.497 48 L N 2.762 123.956 121.223 -0.048 0.000 2.051 48 L HA -0.159 4.182 4.340 0.000 0.000 0.214 48 L C 2.332 179.295 176.870 0.155 0.000 1.076 48 L CA 2.867 57.700 54.840 -0.011 0.000 0.758 48 L CB -0.622 41.485 42.059 0.079 0.000 0.890 48 L HN 0.791 nan 8.230 nan 0.000 0.433 49 T N -2.185 112.465 114.554 0.161 0.000 3.160 49 T HA -0.024 4.326 4.350 0.000 0.000 0.257 49 T C 1.678 176.462 174.700 0.140 0.000 1.147 49 T CA 0.837 63.061 62.100 0.205 0.000 1.064 49 T CB -0.403 68.525 68.868 0.099 0.000 0.949 49 T HN 0.683 nan 8.240 nan 0.000 0.526 50 S N 0.475 116.217 115.700 0.071 0.000 2.540 50 S HA 0.284 4.754 4.470 0.000 0.000 0.218 50 S C 0.759 175.367 174.600 0.013 0.000 0.977 50 S CA -0.764 57.455 58.200 0.032 0.000 0.918 50 S CB -0.531 62.668 63.200 -0.003 0.000 0.806 50 S HN 0.717 nan 8.310 nan 0.000 0.496 51 I N -0.965 119.600 120.570 -0.008 0.000 2.924 51 I HA 0.580 4.750 4.170 0.000 0.000 0.316 51 I C -0.705 175.385 176.117 -0.044 0.000 1.014 51 I CA -0.863 60.390 61.300 -0.078 0.000 1.106 51 I CB 0.911 38.794 38.000 -0.194 0.000 1.311 51 I HN -0.167 nan 8.210 nan 0.000 0.502 52 D N 2.290 122.648 120.400 -0.069 0.000 2.352 52 D HA 0.165 4.805 4.640 0.000 0.000 0.245 52 D C 0.254 176.502 176.300 -0.087 0.000 1.224 52 D CA -0.004 53.981 54.000 -0.025 0.000 0.879 52 D CB 0.245 41.028 40.800 -0.029 0.000 1.057 52 D HN 0.503 nan 8.370 nan 0.000 0.491 53 F N 2.221 122.160 119.950 -0.019 0.000 2.558 53 F HA 0.013 4.540 4.527 0.000 0.000 0.298 53 F C 1.953 177.696 175.800 -0.094 0.000 1.119 53 F CA 0.256 58.242 58.000 -0.024 0.000 1.451 53 F CB 0.079 39.077 39.000 -0.003 0.000 1.091 53 F HN 0.379 nan 8.300 nan 0.000 0.563 54 N N 0.419 119.122 118.700 0.006 0.000 2.575 54 N HA -0.015 4.725 4.740 0.000 0.000 0.192 54 N C 0.814 176.001 175.510 -0.538 0.000 1.200 54 N CA 0.556 53.503 53.050 -0.171 0.000 0.897 54 N CB -0.065 38.359 38.487 -0.105 0.000 0.990 54 N HN 0.356 nan 8.380 nan 0.000 0.449 55 R N -0.518 119.723 120.500 -0.431 0.000 2.600 55 R HA 0.243 4.583 4.340 0.000 0.000 0.392 55 R C -0.350 175.892 176.300 -0.097 0.000 1.032 55 R CA -0.129 55.666 56.100 -0.509 0.000 1.139 55 R CB 1.098 31.300 30.300 -0.163 0.000 1.400 55 R HN -0.121 nan 8.270 nan 0.000 0.566 56 V N 2.054 121.906 119.914 -0.104 0.000 2.785 56 V HA 0.109 4.229 4.120 0.000 0.000 0.300 56 V C 0.569 176.760 176.094 0.163 0.000 1.062 56 V CA -0.553 61.754 62.300 0.011 0.000 1.029 56 V CB 1.222 33.018 31.823 -0.044 0.000 1.024 56 V HN 0.508 nan 8.190 nan 0.000 0.477 57 N N 1.380 120.131 118.700 0.084 0.000 2.726 57 N HA -0.106 4.634 4.740 0.000 0.000 0.253 57 N C -2.465 173.119 175.510 0.124 0.000 1.059 57 N CA 0.301 53.389 53.050 0.064 0.000 0.701 57 N CB -0.810 37.695 38.487 0.031 0.000 0.899 57 N HN 0.499 nan 8.380 nan 0.000 0.548 58 P HA 0.350 nan 4.420 nan 0.000 0.280 58 P C -0.825 176.348 177.300 -0.213 0.000 1.244 58 P CA -0.188 62.750 63.100 -0.270 0.000 0.784 58 P CB 1.212 32.828 31.700 -0.140 0.000 0.913 59 A N 2.952 125.612 122.820 -0.266 0.000 2.331 59 A HA 0.565 4.885 4.320 0.000 0.000 0.320 59 A C 0.073 177.598 177.584 -0.097 0.000 1.138 59 A CA -0.496 51.455 52.037 -0.143 0.000 0.790 59 A CB 0.519 19.453 19.000 -0.109 0.000 1.206 59 A HN 0.431 nan 8.150 nan 0.000 0.470 60 T N 1.728 116.286 114.554 0.007 0.000 2.851 60 T HA 0.590 4.940 4.350 0.000 0.000 0.298 60 T C 0.673 175.500 174.700 0.212 0.000 0.977 60 T CA 1.100 63.260 62.100 0.099 0.000 1.126 60 T CB 0.699 69.680 68.868 0.187 0.000 0.916 60 T HN 1.897 nan 8.240 nan 0.000 0.529 61 G N 4.359 113.227 108.800 0.113 0.000 2.357 61 G HA2 0.258 4.218 3.960 0.000 0.000 0.289 61 G HA3 0.258 4.218 3.960 0.000 0.000 0.289 61 G C -3.429 171.504 174.900 0.055 0.000 1.302 61 G CA -1.139 44.039 45.100 0.130 0.000 0.936 61 G HN 0.545 nan 8.290 nan 0.000 0.513 62 P HA 0.560 nan 4.420 nan 0.000 0.286 62 P C -0.678 176.683 177.300 0.102 0.000 1.261 62 P CA -0.589 62.571 63.100 0.099 0.000 0.821 62 P CB 1.621 33.372 31.700 0.086 0.000 1.013 63 L N 3.802 125.105 121.223 0.133 0.000 2.275 63 L HA 0.424 4.764 4.340 0.000 0.000 0.288 63 L C -1.023 175.917 176.870 0.117 0.000 1.046 63 L CA -0.805 54.101 54.840 0.110 0.000 0.805 63 L CB 0.339 42.484 42.059 0.144 0.000 1.193 63 L HN 0.228 nan 8.230 nan 0.000 0.426 64 Y N 4.980 125.294 120.300 0.023 0.000 2.404 64 Y HA 0.445 4.995 4.550 -0.000 0.000 0.344 64 Y C -0.436 175.476 175.900 0.020 0.000 0.995 64 Y CA -0.261 57.851 58.100 0.021 0.000 1.201 64 Y CB 0.911 39.377 38.460 0.010 0.000 1.151 64 Y HN 0.410 nan 8.280 nan 0.000 0.517 65 V N 7.062 126.917 119.914 -0.099 0.000 2.339 65 V HA 0.138 4.258 4.120 0.000 0.000 0.261 65 V C -0.038 176.058 176.094 0.003 0.000 1.058 65 V CA -0.794 61.497 62.300 -0.015 0.000 0.897 65 V CB 0.329 32.125 31.823 -0.046 0.000 1.052 65 V HN 0.705 nan 8.190 nan 0.000 0.480 66 E N 3.262 123.571 120.200 0.180 0.000 2.360 66 E HA 0.412 4.762 4.350 0.000 0.000 0.269 66 E C 1.265 177.924 176.600 0.099 0.000 1.022 66 E CA 0.693 57.227 56.400 0.223 0.000 0.887 66 E CB 0.966 30.776 29.700 0.183 0.000 0.990 66 E HN 0.938 nan 8.360 nan 0.000 0.426 67 G N 1.997 110.851 108.800 0.090 0.000 2.234 67 G HA2 -0.306 3.654 3.960 0.000 0.000 0.235 67 G HA3 -0.306 3.654 3.960 0.000 0.000 0.235 67 G C 0.338 175.247 174.900 0.015 0.000 0.997 67 G CA -0.090 45.036 45.100 0.045 0.000 0.623 67 G HN 0.784 nan 8.290 nan 0.000 0.514 68 A N 1.092 123.902 122.820 -0.017 0.000 2.362 68 A HA 0.744 5.064 4.320 0.000 0.000 0.276 68 A C 0.565 178.114 177.584 -0.057 0.000 1.153 68 A CA 0.188 52.193 52.037 -0.053 0.000 0.813 68 A CB 0.389 19.326 19.000 -0.105 0.000 1.081 68 A HN 0.376 nan 8.150 nan 0.000 0.507 69 R N 1.717 122.197 120.500 -0.033 0.000 2.795 69 R HA 0.362 4.702 4.340 0.000 0.000 0.275 69 R C -0.570 175.718 176.300 -0.020 0.000 0.981 69 R CA -1.004 55.085 56.100 -0.018 0.000 0.917 69 R CB 1.205 31.505 30.300 0.001 0.000 1.202 69 R HN 0.864 nan 8.270 nan 0.000 0.469 70 R N 0.113 120.605 120.500 -0.012 0.000 2.481 70 R HA 0.027 4.367 4.340 0.000 0.000 0.291 70 R C 1.064 177.360 176.300 -0.008 0.000 0.934 70 R CA 1.949 58.044 56.100 -0.008 0.000 1.116 70 R CB -0.152 30.148 30.300 -0.000 0.000 0.895 70 R HN 0.995 nan 8.270 nan 0.000 0.410 71 G N 2.106 110.901 108.800 -0.009 0.000 2.234 71 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 71 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 71 G C -0.059 174.829 174.900 -0.021 0.000 0.997 71 G CA 0.123 45.216 45.100 -0.012 0.000 0.623 71 G HN 0.603 nan 8.290 nan 0.000 0.514 75 E N 3.677 123.882 120.200 0.009 0.000 2.092 75 E HA 0.592 4.942 4.350 0.000 0.000 0.271 75 E C -1.466 175.038 176.600 -0.160 0.000 0.919 75 E CA -0.518 55.812 56.400 -0.117 0.000 0.760 75 E CB 1.135 30.843 29.700 0.014 0.000 1.106 75 E HN 0.459 nan 8.360 nan 0.000 0.408 76 I N 4.290 124.711 120.570 -0.249 0.000 2.411 76 I HA 0.205 4.375 4.170 0.000 0.000 0.284 76 I C -0.588 175.423 176.117 -0.176 0.000 1.012 76 I CA -0.607 60.595 61.300 -0.164 0.000 1.119 76 I CB 1.749 39.663 38.000 -0.144 0.000 1.261 76 I HN 0.437 nan 8.210 nan 0.000 0.448 77 E N 6.631 126.763 120.200 -0.113 0.000 2.081 77 E HA 0.340 4.690 4.350 0.000 0.000 0.281 77 E C -0.615 175.945 176.600 -0.067 0.000 0.986 77 E CA -0.580 55.766 56.400 -0.090 0.000 0.796 77 E CB 1.204 30.870 29.700 -0.056 0.000 1.085 77 E HN 0.362 nan 8.360 nan 0.000 0.398 78 I N 5.255 125.780 120.570 -0.075 0.000 2.406 78 I HA -0.025 4.145 4.170 0.000 0.000 0.293 78 I C 0.979 177.073 176.117 -0.038 0.000 1.101 78 I CA 0.456 61.719 61.300 -0.061 0.000 1.334 78 I CB -0.115 37.839 38.000 -0.077 0.000 1.421 78 I HN 0.709 nan 8.210 nan 0.000 0.513 79 L N 4.076 125.286 121.223 -0.023 0.000 2.162 79 L HA 0.107 4.448 4.340 0.000 0.000 0.205 79 L C 0.391 177.254 176.870 -0.011 0.000 1.086 79 L CA 0.865 55.698 54.840 -0.012 0.000 0.778 79 L CB -0.017 42.040 42.059 -0.003 0.000 0.928 79 L HN 0.593 nan 8.230 nan 0.000 0.446 80 D N -1.307 119.086 120.400 -0.011 0.000 2.706 80 D HA 0.456 5.096 4.640 0.000 0.000 0.225 80 D C -1.336 174.957 176.300 -0.012 0.000 1.241 80 D CA -0.430 53.565 54.000 -0.009 0.000 0.784 80 D CB 1.803 42.602 40.800 -0.001 0.000 1.521 80 D HN -0.103 nan 8.370 nan 0.000 0.461 81 I N 1.601 122.162 120.570 -0.016 0.000 2.478 81 I HA 0.337 4.507 4.170 0.000 0.000 0.287 81 I C -0.679 175.432 176.117 -0.010 0.000 1.042 81 I CA -0.968 60.321 61.300 -0.019 0.000 1.067 81 I CB 1.995 39.974 38.000 -0.036 0.000 1.233 81 I HN 0.012 nan 8.210 nan 0.000 0.431 82 K N 5.020 125.419 120.400 -0.003 0.000 2.274 82 K HA 0.688 5.008 4.320 0.000 0.000 0.262 82 K C -0.445 176.157 176.600 0.003 0.000 0.961 82 K CA -0.616 55.672 56.287 0.002 0.000 0.833 82 K CB 2.203 34.707 32.500 0.007 0.000 1.102 82 K HN 0.497 nan 8.250 nan 0.000 0.436 83 V N 0.404 120.322 119.914 0.007 0.000 2.994 83 V HA 0.884 5.004 4.120 0.000 0.000 0.318 83 V C 0.836 176.942 176.094 0.020 0.000 1.085 83 V CA -0.594 61.713 62.300 0.012 0.000 0.998 83 V CB 1.531 33.362 31.823 0.014 0.000 1.063 83 V HN 0.855 nan 8.190 nan 0.000 0.447 84 G N 1.001 109.816 108.800 0.026 0.000 2.631 84 G HA2 0.248 4.208 3.960 0.000 0.000 0.271 84 G HA3 0.248 4.208 3.960 0.000 0.000 0.271 84 G C 0.510 175.432 174.900 0.037 0.000 1.302 84 G CA -0.072 45.047 45.100 0.031 0.000 1.002 84 G HN 1.127 nan 8.290 nan 0.000 0.519 85 K N -1.319 119.104 120.400 0.038 0.000 2.404 85 K HA 0.118 4.439 4.320 0.000 0.000 0.194 85 K C 0.583 177.215 176.600 0.054 0.000 1.023 85 K CA 0.232 56.543 56.287 0.040 0.000 1.094 85 K CB 0.390 32.909 32.500 0.031 0.000 0.841 85 K HN 0.495 nan 8.250 nan 0.000 0.523 86 Q N 0.397 120.236 119.800 0.065 0.000 2.313 86 Q HA 0.351 4.691 4.340 0.000 0.000 0.260 86 Q C -1.299 174.769 176.000 0.113 0.000 0.972 86 Q CA -0.640 55.216 55.803 0.088 0.000 0.886 86 Q CB 2.046 30.823 28.738 0.065 0.000 1.373 86 Q HN 0.235 nan 8.270 nan 0.000 0.416 87 G N 1.349 110.247 108.800 0.163 0.000 2.531 87 G HA2 0.750 4.711 3.960 0.000 0.000 0.313 87 G HA3 0.750 4.711 3.960 0.000 0.000 0.313 87 G C -0.847 174.213 174.900 0.268 0.000 1.238 87 G CA -0.330 44.877 45.100 0.178 0.000 0.994 87 G HN 0.482 nan 8.290 nan 0.000 0.493 91 A N 2.588 125.447 122.820 0.064 0.000 2.249 91 A HA 0.914 5.234 4.320 0.000 0.000 0.314 91 A C 0.413 178.026 177.584 0.048 0.000 1.290 91 A CA -0.404 51.668 52.037 0.058 0.000 0.893 91 A CB 0.322 19.352 19.000 0.051 0.000 1.165 91 A HN 1.892 nan 8.150 nan 0.000 0.530 92 A N 4.882 127.734 122.820 0.054 0.000 2.332 92 A HA 0.754 5.074 4.320 0.000 0.000 0.300 92 A C -2.903 174.703 177.584 0.036 0.000 1.153 92 A CA -1.746 50.319 52.037 0.048 0.000 0.764 92 A CB 0.654 19.696 19.000 0.069 0.000 1.174 92 A HN 0.553 nan 8.150 nan 0.000 0.467 93 P HA 0.201 nan 4.420 nan 0.000 0.264 93 P C 1.237 178.546 177.300 0.015 0.000 1.179 93 P CA 2.217 65.328 63.100 0.018 0.000 0.763 93 P CB 0.641 32.349 31.700 0.013 0.000 0.806 94 G N 1.418 110.225 108.800 0.011 0.000 2.205 94 G HA2 -0.235 3.725 3.960 0.000 0.000 0.261 94 G HA3 -0.235 3.725 3.960 0.000 0.000 0.261 94 G C -0.164 174.742 174.900 0.010 0.000 0.980 94 G CA -0.131 44.973 45.100 0.006 0.000 0.632 94 G HN 0.473 nan 8.290 nan 0.000 0.533 95 L N -0.142 121.093 121.223 0.021 0.000 2.354 95 L HA 0.694 5.034 4.340 0.000 0.000 0.269 95 L C 1.074 177.962 176.870 0.031 0.000 1.005 95 L CA -0.353 54.505 54.840 0.029 0.000 0.819 95 L CB 1.792 43.880 42.059 0.049 0.000 1.311 95 L HN 1.201 nan 8.230 nan 0.000 0.423 96 G N 1.063 109.880 108.800 0.028 0.000 2.796 96 G HA2 -0.132 3.828 3.960 0.000 0.000 0.226 96 G HA3 -0.132 3.828 3.960 0.000 0.000 0.226 96 G C 0.640 175.551 174.900 0.018 0.000 1.381 96 G CA 0.041 45.156 45.100 0.024 0.000 0.867 96 G HN 0.983 nan 8.290 nan 0.000 0.552 97 A N -0.883 121.947 122.820 0.015 0.000 1.972 97 A HA 0.191 4.511 4.320 0.000 0.000 0.219 97 A C 2.366 179.958 177.584 0.014 0.000 1.169 97 A CA 2.079 54.123 52.037 0.013 0.000 0.635 97 A CB -0.260 18.746 19.000 0.010 0.000 0.810 97 A HN 1.095 nan 8.150 nan 0.000 0.446 98 L N -0.525 120.708 121.223 0.017 0.000 2.629 98 L HA 0.119 4.459 4.340 0.000 0.000 0.230 98 L C 2.350 179.231 176.870 0.019 0.000 1.151 98 L CA 0.159 55.010 54.840 0.018 0.000 0.924 98 L CB -0.396 41.676 42.059 0.022 0.000 1.137 98 L HN 0.457 nan 8.230 nan 0.000 0.457 99 G N 0.639 109.450 108.800 0.018 0.000 2.556 99 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 99 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 99 G C 1.336 176.244 174.900 0.013 0.000 1.156 99 G CA 0.804 45.914 45.100 0.017 0.000 0.766 99 G HN 0.350 nan 8.290 nan 0.000 0.583 100 E N 0.513 120.720 120.200 0.011 0.000 2.489 100 E HA 0.108 4.458 4.350 0.000 0.000 0.193 100 E C 2.274 178.880 176.600 0.010 0.000 1.057 100 E CA 0.372 56.777 56.400 0.009 0.000 0.866 100 E CB 0.343 30.047 29.700 0.007 0.000 0.916 100 E HN 0.442 nan 8.360 nan 0.000 0.500 101 S N 0.132 115.840 115.700 0.012 0.000 2.497 101 S HA 0.171 4.641 4.470 0.000 0.000 0.218 101 S C 1.025 175.634 174.600 0.015 0.000 1.023 101 S CA -0.229 57.979 58.200 0.013 0.000 0.913 101 S CB 0.461 63.670 63.200 0.014 0.000 0.800 101 S HN 0.110 nan 8.310 nan 0.000 0.505 102 L N 2.519 123.752 121.223 0.017 0.000 2.426 102 L HA 0.227 4.567 4.340 0.000 0.000 0.271 102 L C 0.998 177.877 176.870 0.014 0.000 1.169 102 L CA -0.087 54.764 54.840 0.019 0.000 0.836 102 L CB 0.281 42.353 42.059 0.023 0.000 1.112 102 L HN 0.144 nan 8.230 nan 0.000 0.465 103 N N -0.450 118.258 118.700 0.014 0.000 2.368 103 N HA 0.053 4.793 4.740 0.000 0.000 0.178 103 N C -0.547 174.968 175.510 0.008 0.000 1.021 103 N CA 0.254 53.309 53.050 0.010 0.000 0.875 103 N CB 0.427 38.919 38.487 0.009 0.000 1.020 103 N HN 0.533 nan 8.380 nan 0.000 0.433 104 S N 0.106 115.812 115.700 0.010 0.000 2.537 104 S HA 0.391 4.861 4.470 0.000 0.000 0.270 104 S C -2.838 171.768 174.600 0.009 0.000 1.142 104 S CA -1.075 57.130 58.200 0.007 0.000 0.870 104 S CB 2.201 65.402 63.200 0.003 0.000 1.112 104 S HN -0.116 nan 8.310 nan 0.000 0.466 105 P HA 0.330 nan 4.420 nan 0.000 0.268 105 P C -0.877 176.423 177.300 0.000 0.000 1.204 105 P CA 0.038 63.144 63.100 0.010 0.000 0.768 105 P CB 0.322 32.028 31.700 0.009 0.000 0.842 106 T N 1.796 116.351 114.554 0.001 0.000 2.971 106 T HA 0.468 4.818 4.350 0.000 0.000 0.304 106 T C -0.737 173.954 174.700 -0.015 0.000 1.038 106 T CA -0.447 61.647 62.100 -0.010 0.000 1.007 106 T CB 1.319 70.186 68.868 -0.002 0.000 1.055 106 T HN 0.162 nan 8.240 nan 0.000 0.451 107 T N 3.394 117.925 114.554 -0.039 0.000 2.841 107 T HA 0.653 5.003 4.350 0.000 0.000 0.283 107 T C -0.767 173.894 174.700 -0.064 0.000 1.000 107 T CA -0.812 61.258 62.100 -0.049 0.000 0.977 107 T CB 1.546 70.363 68.868 -0.085 0.000 0.979 107 T HN 0.479 nan 8.240 nan 0.000 0.446 108 K N 3.250 123.627 120.400 -0.039 0.000 2.468 108 K HA 0.588 4.908 4.320 0.000 0.000 0.252 108 K C -1.491 175.035 176.600 -0.123 0.000 0.932 108 K CA -0.742 55.453 56.287 -0.154 0.000 0.794 108 K CB 1.613 33.957 32.500 -0.261 0.000 1.241 108 K HN 0.481 nan 8.250 nan 0.000 0.428 109 L N 4.027 125.093 121.223 -0.262 0.000 2.309 109 L HA 0.503 4.843 4.340 0.000 0.000 0.282 109 L C -0.993 175.663 176.870 -0.357 0.000 1.036 109 L CA -0.862 53.897 54.840 -0.136 0.000 0.806 109 L CB 0.856 42.867 42.059 -0.080 0.000 1.220 109 L HN 0.549 nan 8.230 nan 0.000 0.429 110 F N 3.371 123.307 119.950 -0.024 0.000 2.430 110 F HA 0.377 4.904 4.527 0.000 0.000 0.362 110 F C -2.060 173.743 175.800 0.005 0.000 1.103 110 F CA -2.545 55.448 58.000 -0.012 0.000 1.045 110 F CB 0.998 40.003 39.000 0.009 0.000 1.276 110 F HN 0.214 nan 8.300 nan 0.000 0.444 111 P HA 0.020 nan 4.420 nan 0.000 0.265 111 P C -0.339 177.028 177.300 0.112 0.000 1.193 111 P CA 0.070 63.220 63.100 0.084 0.000 0.765 111 P CB 0.645 32.367 31.700 0.038 0.000 0.823 112 I N 2.942 123.564 120.570 0.087 0.000 2.331 112 I HA 0.342 4.512 4.170 0.000 0.000 0.292 112 I C 0.690 176.839 176.117 0.053 0.000 0.998 112 I CA -0.330 61.014 61.300 0.073 0.000 1.267 112 I CB 0.226 38.261 38.000 0.060 0.000 1.386 112 I HN 0.418 nan 8.210 nan 0.000 0.476 113 E N 3.898 124.128 120.200 0.050 0.000 2.281 113 E HA 0.511 4.861 4.350 0.000 0.000 0.266 113 E C 0.387 177.007 176.600 0.032 0.000 0.893 113 E CA -0.223 56.199 56.400 0.038 0.000 0.798 113 E CB 1.533 31.256 29.700 0.038 0.000 1.245 113 E HN 0.833 nan 8.360 nan 0.000 0.410 114 G N 2.993 111.808 108.800 0.025 0.000 2.583 114 G HA2 -0.448 3.512 3.960 0.000 0.000 0.292 114 G HA3 -0.448 3.512 3.960 0.000 0.000 0.292 114 G C 0.517 175.429 174.900 0.021 0.000 1.203 114 G CA 0.356 45.468 45.100 0.021 0.000 0.987 114 G HN 0.704 nan 8.290 nan 0.000 0.554 115 D N 1.010 121.421 120.400 0.019 0.000 2.434 115 D HA 0.473 5.113 4.640 0.000 0.000 0.232 115 D C 0.315 176.628 176.300 0.022 0.000 1.166 115 D CA 0.916 54.926 54.000 0.017 0.000 0.830 115 D CB -0.193 40.614 40.800 0.011 0.000 0.960 115 D HN 0.494 nan 8.370 nan 0.000 0.497 116 D N -0.473 119.946 120.400 0.032 0.000 2.457 116 D HA 0.418 5.058 4.640 0.000 0.000 0.240 116 D C -0.478 175.860 176.300 0.064 0.000 1.041 116 D CA -0.463 53.564 54.000 0.044 0.000 0.861 116 D CB 2.542 43.371 40.800 0.048 0.000 1.394 116 D HN 0.064 nan 8.370 nan 0.000 0.473 117 V N 1.813 121.775 119.914 0.080 0.000 2.385 117 V HA 0.135 4.255 4.120 0.000 0.000 0.269 117 V C 0.366 176.587 176.094 0.211 0.000 1.043 117 V CA -0.720 61.660 62.300 0.133 0.000 0.906 117 V CB 1.382 33.256 31.823 0.086 0.000 0.995 117 V HN 0.280 nan 8.190 nan 0.000 0.467 118 V N 6.371 126.417 119.914 0.220 0.000 2.387 118 V HA 0.063 4.183 4.120 0.000 0.000 0.260 118 V C 0.658 176.915 176.094 0.272 0.000 1.054 118 V CA 0.128 62.545 62.300 0.195 0.000 0.967 118 V CB 0.068 31.950 31.823 0.098 0.000 1.036 118 V HN 0.899 nan 8.190 nan 0.000 0.481 119 Y N 4.828 125.233 120.300 0.176 0.000 2.262 119 Y HA 0.135 4.685 4.550 0.000 0.000 0.295 119 Y C 1.349 177.226 175.900 -0.039 0.000 1.121 119 Y CA 0.986 59.179 58.100 0.155 0.000 1.144 119 Y CB 0.614 39.215 38.460 0.235 0.000 1.043 119 Y HN 0.729 nan 8.280 nan 0.000 0.528 120 S N -2.999 112.846 115.700 0.240 0.000 2.672 120 S HA 0.225 4.695 4.470 0.000 0.000 0.271 120 S C 0.583 175.237 174.600 0.090 0.000 1.171 120 S CA -0.209 58.057 58.200 0.111 0.000 0.817 120 S CB 1.012 64.330 63.200 0.197 0.000 1.150 120 S HN 0.105 nan 8.310 nan 0.000 0.478 121 T N 1.042 115.625 114.554 0.048 0.000 2.653 121 T HA -0.031 4.319 4.350 0.000 0.000 0.268 121 T C 1.805 176.533 174.700 0.047 0.000 1.035 121 T CA 2.105 64.226 62.100 0.036 0.000 1.154 121 T CB -1.134 67.747 68.868 0.021 0.000 0.862 121 T HN 1.013 nan 8.240 nan 0.000 0.441 122 G N 0.104 108.939 108.800 0.058 0.000 2.603 122 G HA2 0.374 4.334 3.960 0.000 0.000 0.214 122 G HA3 0.374 4.334 3.960 0.000 0.000 0.214 122 G C 0.385 175.312 174.900 0.045 0.000 1.140 122 G CA -0.168 44.959 45.100 0.044 0.000 0.800 122 G HN 0.396 nan 8.290 nan 0.000 0.533 123 L N 0.630 121.901 121.223 0.080 0.000 2.341 123 L HA 0.625 4.966 4.340 0.000 0.000 0.278 123 L C -0.387 176.548 176.870 0.108 0.000 1.005 123 L CA -0.797 54.072 54.840 0.049 0.000 0.818 123 L CB 2.211 44.237 42.059 -0.054 0.000 1.259 123 L HN 0.002 nan 8.230 nan 0.000 0.418 124 R N 3.776 124.315 120.500 0.065 0.000 2.621 124 R HA 0.702 5.042 4.340 0.000 0.000 0.284 124 R C -1.391 174.943 176.300 0.057 0.000 0.998 124 R CA -0.773 55.381 56.100 0.091 0.000 0.895 124 R CB 2.505 32.844 30.300 0.066 0.000 1.195 124 R HN 0.457 nan 8.270 nan 0.000 0.450 125 L N 2.619 123.890 121.223 0.079 0.000 2.334 125 L HA 0.597 4.937 4.340 0.000 0.000 0.272 125 L C -2.208 174.677 176.870 0.025 0.000 1.020 125 L CA -2.603 52.258 54.840 0.034 0.000 0.812 125 L CB 1.552 43.628 42.059 0.028 0.000 1.264 125 L HN 0.273 nan 8.230 nan 0.000 0.439 126 P HA 0.058 nan 4.420 nan 0.000 0.271 126 P C -0.535 176.765 177.300 0.001 0.000 1.216 126 P CA -0.464 62.637 63.100 0.002 0.000 0.771 126 P CB 0.603 32.298 31.700 -0.009 0.000 0.864 127 L N 4.044 125.272 121.223 0.007 0.000 2.530 127 L HA 0.065 4.405 4.340 0.000 0.000 0.273 127 L C -0.003 176.864 176.870 -0.005 0.000 1.141 127 L CA 1.036 55.879 54.840 0.005 0.000 0.905 127 L CB -0.718 41.348 42.059 0.012 0.000 1.202 127 L HN 0.323 nan 8.230 nan 0.000 0.473 128 Q N 7.327 127.120 119.800 -0.011 0.000 2.932 128 Q HA 0.367 4.707 4.340 0.000 0.000 0.248 128 Q C -2.223 173.767 176.000 -0.016 0.000 0.982 128 Q CA -1.687 54.105 55.803 -0.018 0.000 0.730 128 Q CB 1.166 29.887 28.738 -0.028 0.000 1.249 128 Q HN 0.542 nan 8.270 nan 0.000 0.476 132 G N 4.262 112.855 108.800 -0.345 0.000 2.459 132 G HA2 0.190 4.150 3.960 0.000 0.000 0.213 132 G HA3 0.190 4.150 3.960 0.000 0.000 0.213 132 G C 0.372 175.162 174.900 -0.184 0.000 1.155 132 G CA 0.480 45.413 45.100 -0.279 0.000 0.811 132 G HN 0.295 nan 8.290 nan 0.000 0.534 133 V N 1.174 120.972 119.914 -0.193 0.000 2.350 133 V HA 0.591 4.711 4.120 0.000 0.000 0.285 133 V C -0.983 175.006 176.094 -0.175 0.000 1.014 133 V CA -0.562 61.644 62.300 -0.156 0.000 0.831 133 V CB 1.640 33.383 31.823 -0.133 0.000 1.000 133 V HN 0.263 nan 8.190 nan 0.000 0.433 134 I N 3.897 124.365 120.570 -0.169 0.000 2.571 134 I HA 0.880 5.050 4.170 0.000 0.000 0.289 134 I C -0.086 175.942 176.117 -0.149 0.000 1.115 134 I CA 0.037 61.227 61.300 -0.183 0.000 1.045 134 I CB 1.960 39.838 38.000 -0.203 0.000 1.238 134 I HN 0.732 nan 8.210 nan 0.000 0.424 135 G N 3.680 112.415 108.800 -0.107 0.000 2.601 135 G HA2 0.545 4.505 3.960 0.000 0.000 0.291 135 G HA3 0.545 4.505 3.960 0.000 0.000 0.291 135 G C -1.102 173.813 174.900 0.025 0.000 1.456 135 G CA -0.240 44.832 45.100 -0.047 0.000 0.804 135 G HN 0.603 nan 8.290 nan 0.000 0.499 136 T N -1.688 112.915 114.554 0.081 0.000 2.937 136 T HA 0.786 5.136 4.350 0.000 0.000 0.283 136 T C 0.546 175.319 174.700 0.122 0.000 1.012 136 T CA 0.070 62.216 62.100 0.078 0.000 0.997 136 T CB 1.665 70.559 68.868 0.044 0.000 1.136 136 T HN 1.716 nan 8.240 nan 0.000 0.551 137 A N 2.185 125.037 122.820 0.054 0.000 2.409 137 A HA 0.605 4.925 4.320 0.000 0.000 0.262 137 A C -2.366 175.211 177.584 -0.013 0.000 1.113 137 A CA -1.409 50.639 52.037 0.017 0.000 0.790 137 A CB -0.771 18.237 19.000 0.014 0.000 1.046 137 A HN 0.699 nan 8.150 nan 0.000 0.496 138 P HA 0.213 nan 4.420 nan 0.000 0.274 138 P C -2.001 175.273 177.300 -0.043 0.000 1.231 138 P CA -1.445 61.595 63.100 -0.101 0.000 0.790 138 P CB 0.258 31.819 31.700 -0.232 0.000 0.951 139 P HA -0.032 nan 4.420 nan 0.000 0.222 139 P C 0.923 178.217 177.300 -0.010 0.000 1.153 139 P CA 1.201 64.296 63.100 -0.008 0.000 0.798 139 P CB 0.026 31.726 31.700 0.001 0.000 0.796 140 G N 0.151 108.941 108.800 -0.017 0.000 3.182 140 G HA2 0.151 4.111 3.960 0.000 0.000 0.167 140 G HA3 0.151 4.111 3.960 0.000 0.000 0.167 140 G C -0.046 174.844 174.900 -0.017 0.000 1.537 140 G CA -0.278 44.814 45.100 -0.013 0.000 1.046 140 G HN -0.049 nan 8.290 nan 0.000 0.580 141 E N 1.303 121.495 120.200 -0.014 0.000 2.404 141 E HA 0.204 4.554 4.350 0.000 0.000 0.261 141 E C -2.068 174.525 176.600 -0.012 0.000 1.074 141 E CA -1.246 55.148 56.400 -0.011 0.000 0.917 141 E CB 0.415 30.115 29.700 -0.001 0.000 0.965 141 E HN 0.063 nan 8.360 nan 0.000 0.433 142 P HA 0.145 nan 4.420 nan 0.000 0.269 142 P C -0.366 177.010 177.300 0.127 0.000 1.209 142 P CA 0.300 63.431 63.100 0.052 0.000 0.776 142 P CB 0.440 32.162 31.700 0.036 0.000 0.876 143 I N 1.830 122.470 120.570 0.117 0.000 2.410 143 I HA 0.214 4.384 4.170 0.000 0.000 0.286 143 I C 0.698 176.905 176.117 0.151 0.000 1.009 143 I CA -0.884 60.480 61.300 0.106 0.000 1.111 143 I CB 1.144 39.097 38.000 -0.077 0.000 1.262 143 I HN 0.375 nan 8.210 nan 0.000 0.443 144 N N 4.685 123.433 118.700 0.081 0.000 2.294 144 N HA -0.092 4.649 4.740 0.000 0.000 0.248 144 N C 0.766 176.174 175.510 -0.169 0.000 1.242 144 N CA 0.342 53.146 53.050 -0.410 0.000 0.848 144 N CB 0.715 38.934 38.487 -0.447 0.000 1.084 144 N HN 0.550 nan 8.380 nan 0.000 0.457 145 N N 2.656 121.235 118.700 -0.202 0.000 2.205 145 N HA -0.117 4.623 4.740 0.000 0.000 0.186 145 N C 1.512 176.997 175.510 -0.041 0.000 1.015 145 N CA 1.259 54.272 53.050 -0.061 0.000 0.862 145 N CB -0.541 37.911 38.487 -0.058 0.000 0.986 145 N HN 0.728 nan 8.380 nan 0.000 0.429 146 G N -1.005 107.759 108.800 -0.059 0.000 2.559 146 G HA2 -0.104 3.856 3.960 0.000 0.000 0.216 146 G HA3 -0.104 3.856 3.960 0.000 0.000 0.216 146 G C 0.160 175.056 174.900 -0.007 0.000 1.126 146 G CA 0.630 45.715 45.100 -0.025 0.000 0.778 146 G HN 0.213 nan 8.290 nan 0.000 0.543 147 T N 2.662 117.222 114.554 0.009 0.000 2.770 147 T HA 0.481 4.831 4.350 0.000 0.000 0.283 147 T C -2.533 172.199 174.700 0.053 0.000 0.988 147 T CA -1.160 60.962 62.100 0.037 0.000 0.957 147 T CB 2.807 71.709 68.868 0.057 0.000 0.930 147 T HN -0.053 nan 8.240 nan 0.000 0.443 148 P HA 0.619 nan 4.420 nan 0.000 0.276 148 P C -0.024 177.285 177.300 0.015 0.000 1.252 148 P CA -0.141 62.926 63.100 -0.055 0.000 0.802 148 P CB 1.239 32.897 31.700 -0.069 0.000 1.035 149 G N -0.649 108.102 108.800 -0.083 0.000 2.561 149 G HA2 0.398 4.358 3.960 0.000 0.000 0.310 149 G HA3 0.398 4.358 3.960 0.000 0.000 0.310 149 G C -2.582 172.323 174.900 0.008 0.000 1.292 149 G CA -0.769 44.382 45.100 0.084 0.000 0.811 149 G HN 0.086 nan 8.290 nan 0.000 0.482 150 P HA -0.068 nan 4.420 nan 0.000 0.219 150 P C 1.348 178.688 177.300 0.065 0.000 1.146 150 P CA 1.529 64.677 63.100 0.080 0.000 0.808 150 P CB -0.105 31.654 31.700 0.098 0.000 0.779 151 H N -1.928 117.148 119.070 0.010 0.000 2.555 151 H HA 0.197 4.753 4.556 0.000 0.000 0.269 151 H C 1.183 176.507 175.328 -0.006 0.000 0.988 151 H CA 1.252 57.303 56.048 0.005 0.000 1.178 151 H CB -0.624 29.142 29.762 0.007 0.000 1.373 151 H HN 0.153 nan 8.280 nan 0.000 0.588 152 G N 0.076 108.548 108.800 -0.546 0.000 2.936 152 G HA2 0.081 4.041 3.960 0.000 0.000 0.237 152 G HA3 0.081 4.041 3.960 0.000 0.000 0.237 152 G C 0.673 175.195 174.900 -0.630 0.000 1.403 152 G CA 0.964 45.803 45.100 -0.434 0.000 1.011 152 G HN 1.345 nan 8.290 nan 0.000 0.568 153 G N 0.277 108.839 108.800 -0.396 0.000 2.498 153 G HA2 -0.001 3.959 3.960 0.000 0.000 0.251 153 G HA3 -0.001 3.959 3.960 0.000 0.000 0.251 153 G C 0.166 174.980 174.900 -0.143 0.000 1.170 153 G CA 0.895 45.872 45.100 -0.204 0.000 0.944 153 G HN 2.141 nan 8.290 nan 0.000 0.567 154 N N 1.765 120.410 118.700 -0.091 0.000 2.971 154 N HA 0.337 5.077 4.740 0.000 0.000 0.294 154 N C 1.685 177.155 175.510 -0.066 0.000 1.210 154 N CA 0.178 53.187 53.050 -0.069 0.000 1.157 154 N CB -0.521 37.944 38.487 -0.038 0.000 1.450 154 N HN 0.482 nan 8.380 nan 0.000 0.527 155 L N 0.070 121.240 121.223 -0.087 0.000 2.270 155 L HA 0.039 4.379 4.340 0.000 0.000 0.210 155 L C 0.042 176.882 176.870 -0.051 0.000 1.104 155 L CA 0.080 54.874 54.840 -0.077 0.000 0.804 155 L CB -0.201 41.799 42.059 -0.099 0.000 0.937 155 L HN 0.260 nan 8.230 nan 0.000 0.450 156 D N 1.606 121.980 120.400 -0.043 0.000 2.829 156 D HA -0.159 4.481 4.640 0.000 0.000 0.219 156 D C -0.033 176.257 176.300 -0.017 0.000 1.239 156 D CA 0.908 54.907 54.000 -0.002 0.000 0.685 156 D CB -0.927 39.899 40.800 0.044 0.000 0.950 156 D HN 0.190 nan 8.370 nan 0.000 0.398 157 T N 0.211 114.736 114.554 -0.048 0.000 2.772 157 T HA 0.216 4.566 4.350 0.000 0.000 0.288 157 T C 1.555 176.213 174.700 -0.069 0.000 0.994 157 T CA -0.850 61.213 62.100 -0.062 0.000 0.951 157 T CB 1.643 70.466 68.868 -0.075 0.000 0.933 157 T HN 0.253 nan 8.240 nan 0.000 0.447 158 K N 2.104 122.462 120.400 -0.071 0.000 2.439 158 K HA -0.021 4.299 4.320 0.000 0.000 0.197 158 K C 0.561 177.107 176.600 -0.090 0.000 1.041 158 K CA 1.011 57.255 56.287 -0.070 0.000 0.970 158 K CB 0.220 32.675 32.500 -0.075 0.000 0.773 158 K HN 0.309 nan 8.250 nan 0.000 0.479 159 D N 1.306 121.641 120.400 -0.107 0.000 2.363 159 D HA 0.036 4.676 4.640 0.000 0.000 0.220 159 D C 0.418 176.664 176.300 -0.090 0.000 0.994 159 D CA 0.471 54.408 54.000 -0.104 0.000 0.890 159 D CB 0.148 40.876 40.800 -0.120 0.000 0.906 159 D HN 0.324 nan 8.370 nan 0.000 0.530 160 I N 2.848 123.361 120.570 -0.094 0.000 2.270 160 I HA 0.039 4.209 4.170 0.000 0.000 0.300 160 I C 0.682 176.741 176.117 -0.096 0.000 1.186 160 I CA 0.064 61.304 61.300 -0.101 0.000 1.431 160 I CB -0.348 37.583 38.000 -0.116 0.000 1.485 160 I HN -0.140 nan 8.210 nan 0.000 0.650 161 K N 5.593 125.944 120.400 -0.082 0.000 2.499 161 K HA 0.671 4.992 4.320 0.000 0.000 0.277 161 K C -3.190 173.375 176.600 -0.058 0.000 1.025 161 K CA -2.100 54.147 56.287 -0.068 0.000 0.900 161 K CB 1.227 33.693 32.500 -0.058 0.000 1.494 161 K HN -0.185 nan 8.250 nan 0.000 0.442 162 P HA 0.055 nan 4.420 nan 0.000 0.265 162 P C 0.414 177.696 177.300 -0.029 0.000 1.193 162 P CA 1.385 64.464 63.100 -0.036 0.000 0.765 162 P CB 0.519 32.204 31.700 -0.026 0.000 0.823 163 G N 1.368 110.152 108.800 -0.027 0.000 2.176 163 G HA2 -0.206 3.754 3.960 0.000 0.000 0.253 163 G HA3 -0.206 3.754 3.960 0.000 0.000 0.253 163 G C 0.276 175.164 174.900 -0.020 0.000 0.979 163 G CA 0.035 45.124 45.100 -0.017 0.000 0.641 163 G HN 0.602 nan 8.290 nan 0.000 0.530 164 T N 1.858 116.390 114.554 -0.037 0.000 2.882 164 T HA 0.558 4.908 4.350 0.000 0.000 0.287 164 T C 0.293 174.946 174.700 -0.079 0.000 0.992 164 T CA 0.502 62.574 62.100 -0.046 0.000 1.076 164 T CB 1.498 70.330 68.868 -0.060 0.000 0.961 164 T HN 0.183 nan 8.240 nan 0.000 0.490 165 T N 3.144 117.643 114.554 -0.092 0.000 2.767 165 T HA 0.486 4.836 4.350 0.000 0.000 0.288 165 T C -0.055 174.461 174.700 -0.307 0.000 0.963 165 T CA -0.533 61.438 62.100 -0.215 0.000 1.019 165 T CB 0.795 69.526 68.868 -0.227 0.000 0.923 165 T HN 0.298 nan 8.240 nan 0.000 0.468 166 V N 4.075 123.774 119.914 -0.360 0.000 2.483 166 V HA 0.458 4.578 4.120 0.000 0.000 0.295 166 V C -1.109 174.752 176.094 -0.388 0.000 1.035 166 V CA -0.926 61.214 62.300 -0.267 0.000 0.896 166 V CB 0.989 32.708 31.823 -0.174 0.000 0.986 166 V HN 0.798 nan 8.190 nan 0.000 0.447 167 Y N 4.633 124.943 120.300 0.016 0.000 2.328 167 Y HA 0.711 5.261 4.550 0.000 0.000 0.336 167 Y C -0.109 175.814 175.900 0.037 0.000 0.960 167 Y CA -0.555 57.591 58.100 0.077 0.000 1.134 167 Y CB 1.425 40.034 38.460 0.248 0.000 1.166 167 Y HN 0.398 nan 8.280 nan 0.000 0.464 168 L N 5.693 126.995 121.223 0.132 0.000 2.341 168 L HA 0.645 4.985 4.340 0.000 0.000 0.267 168 L C -2.414 174.498 176.870 0.070 0.000 1.009 168 L CA -2.399 52.482 54.840 0.070 0.000 0.819 168 L CB 2.629 44.695 42.059 0.011 0.000 1.323 168 L HN 0.360 nan 8.230 nan 0.000 0.425 169 P HA 0.112 nan 4.420 nan 0.000 0.278 169 P C -0.906 176.410 177.300 0.026 0.000 1.238 169 P CA -0.272 62.854 63.100 0.042 0.000 0.794 169 P CB 1.440 33.169 31.700 0.048 0.000 0.955 170 V N 3.962 123.880 119.914 0.008 0.000 2.318 170 V HA 0.131 4.252 4.120 0.000 0.000 0.271 170 V C 1.150 177.240 176.094 -0.007 0.000 1.030 170 V CA 0.158 62.450 62.300 -0.012 0.000 0.844 170 V CB 0.751 32.556 31.823 -0.030 0.000 1.015 170 V HN 0.548 nan 8.190 nan 0.000 0.460 171 E N 2.888 123.086 120.200 -0.003 0.000 2.465 171 E HA 0.138 4.489 4.350 0.000 0.000 0.209 171 E C 0.270 176.867 176.600 -0.005 0.000 0.951 171 E CA 0.497 56.898 56.400 0.002 0.000 0.997 171 E CB 1.621 31.330 29.700 0.014 0.000 1.025 171 E HN 0.616 nan 8.360 nan 0.000 0.500 172 V N -0.647 119.257 119.914 -0.016 0.000 2.823 172 V HA 0.502 4.622 4.120 0.000 0.000 0.312 172 V C -0.582 175.484 176.094 -0.047 0.000 1.072 172 V CA -1.168 61.123 62.300 -0.014 0.000 0.937 172 V CB 2.285 34.107 31.823 -0.001 0.000 1.013 172 V HN -0.266 nan 8.190 nan 0.000 0.430 173 D N 2.524 122.910 120.400 -0.023 0.000 2.443 173 D HA 0.453 5.093 4.640 0.000 0.000 0.239 173 D C 1.345 177.479 176.300 -0.276 0.000 1.136 173 D CA 1.937 55.905 54.000 -0.053 0.000 0.879 173 D CB 1.094 41.930 40.800 0.060 0.000 1.195 173 D HN 1.538 nan 8.370 nan 0.000 0.443 174 G N 1.473 109.948 108.800 -0.542 0.000 2.234 174 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 174 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 174 G C 1.033 175.555 174.900 -0.630 0.000 0.987 174 G CA 0.827 45.166 45.100 -1.269 0.000 0.625 174 G HN 1.440 nan 8.290 nan 0.000 0.532 175 A N -1.301 121.329 122.820 -0.318 0.000 1.467 175 A HA -0.148 4.172 4.320 0.000 0.000 0.224 175 A C 1.300 178.826 177.584 -0.096 0.000 0.419 175 A CA 2.051 53.998 52.037 -0.150 0.000 1.100 175 A CB -1.667 17.266 19.000 -0.111 0.000 1.463 175 A HN 2.237 nan 8.150 nan 0.000 0.719 176 L N -1.922 119.236 121.223 -0.107 0.000 3.272 176 L HA -0.125 4.215 4.340 0.000 0.000 0.701 176 L C -0.195 176.694 176.870 0.032 0.000 1.155 176 L CA 0.381 55.217 54.840 -0.008 0.000 1.249 176 L CB -1.383 40.688 42.059 0.021 0.000 1.796 176 L HN 1.035 nan 8.230 nan 0.000 0.896 177 L N 2.511 123.767 121.223 0.055 0.000 2.326 177 L HA 0.856 5.196 4.340 0.000 0.000 0.278 177 L C 0.449 177.390 176.870 0.119 0.000 1.092 177 L CA 0.888 55.764 54.840 0.061 0.000 0.810 177 L CB 1.508 43.609 42.059 0.069 0.000 1.153 177 L HN 0.428 nan 8.230 nan 0.000 0.439 178 A N 5.259 128.094 122.820 0.024 0.000 2.515 178 A HA 0.828 5.148 4.320 0.000 0.000 0.298 178 A C -1.671 175.823 177.584 -0.151 0.000 1.059 178 A CA -0.467 51.589 52.037 0.032 0.000 0.698 178 A CB 1.511 20.532 19.000 0.035 0.000 1.289 178 A HN 1.006 nan 8.150 nan 0.000 0.404 179 L N -0.970 120.128 121.223 -0.209 0.000 2.568 179 L HA 1.089 5.429 4.340 0.000 0.000 0.257 179 L C -0.106 176.657 176.870 -0.180 0.000 1.024 179 L CA 0.250 54.919 54.840 -0.285 0.000 0.854 179 L CB 1.425 43.176 42.059 -0.513 0.000 1.460 179 L HN 1.788 nan 8.230 nan 0.000 0.409 180 G N -0.433 108.258 108.800 -0.182 0.000 2.427 180 G HA2 0.433 4.393 3.960 0.000 0.000 0.306 180 G HA3 0.433 4.393 3.960 0.000 0.000 0.306 180 G C -1.223 173.565 174.900 -0.186 0.000 1.280 180 G CA 0.194 45.206 45.100 -0.146 0.000 0.837 180 G HN 1.271 nan 8.290 nan 0.000 0.482 181 D N -0.614 119.678 120.400 -0.180 0.000 2.746 181 D HA -0.146 4.494 4.640 0.000 0.000 0.241 181 D C 0.327 176.377 176.300 -0.415 0.000 1.140 181 D CA 0.629 54.480 54.000 -0.247 0.000 0.707 181 D CB -1.301 39.363 40.800 -0.226 0.000 1.034 181 D HN 0.527 nan 8.370 nan 0.000 0.423 182 L N 1.171 122.219 121.223 -0.292 0.000 2.417 182 L HA 0.419 4.759 4.340 0.000 0.000 0.268 182 L C 0.932 177.642 176.870 -0.266 0.000 1.158 182 L CA -0.188 54.478 54.840 -0.289 0.000 0.819 182 L CB 0.874 42.855 42.059 -0.131 0.000 1.112 182 L HN 0.285 nan 8.230 nan 0.000 0.458 183 H N 0.098 119.124 119.070 -0.072 0.000 2.768 183 H HA 0.368 4.924 4.556 0.000 0.000 0.371 183 H C 0.166 175.455 175.328 -0.065 0.000 1.151 183 H CA -0.639 55.364 56.048 -0.074 0.000 1.165 183 H CB 2.053 31.764 29.762 -0.086 0.000 1.722 183 H HN 0.703 nan 8.280 nan 0.000 0.543 184 A N 1.756 124.620 122.820 0.073 0.000 2.081 184 A HA 0.581 4.902 4.320 0.000 0.000 0.214 184 A C 0.825 178.401 177.584 -0.012 0.000 1.158 184 A CA 1.032 53.078 52.037 0.015 0.000 0.724 184 A CB 0.173 19.176 19.000 0.004 0.000 0.826 184 A HN 0.705 nan 8.150 nan 0.000 0.463 188 D N -0.079 120.281 120.400 -0.068 0.000 2.583 188 D HA 0.396 5.036 4.640 0.000 0.000 0.232 188 D C 1.484 177.765 176.300 -0.031 0.000 1.128 188 D CA 2.317 56.285 54.000 -0.054 0.000 0.859 188 D CB 1.054 41.818 40.800 -0.060 0.000 1.169 188 D HN 1.565 nan 8.370 nan 0.000 0.481 189 G N 2.647 111.434 108.800 -0.022 0.000 2.308 189 G HA2 -0.350 3.610 3.960 0.000 0.000 0.221 189 G HA3 -0.350 3.610 3.960 0.000 0.000 0.221 189 G C 0.503 175.392 174.900 -0.018 0.000 1.032 189 G CA 0.265 45.357 45.100 -0.013 0.000 0.623 189 G HN 0.689 nan 8.290 nan 0.000 0.506 190 E N 0.173 120.353 120.200 -0.033 0.000 2.238 190 E HA -0.312 4.038 4.350 0.000 0.000 0.219 190 E C 1.653 178.236 176.600 -0.028 0.000 1.275 190 E CA 0.846 57.218 56.400 -0.046 0.000 0.714 190 E CB -1.169 28.506 29.700 -0.042 0.000 1.154 190 E HN 1.421 nan 8.360 nan 0.000 0.363 191 I N -2.290 118.268 120.570 -0.020 0.000 2.454 191 I HA -0.166 4.004 4.170 0.000 0.000 0.254 191 I C 1.904 178.023 176.117 0.004 0.000 1.156 191 I CA 1.216 62.514 61.300 -0.005 0.000 1.433 191 I CB -0.349 37.650 38.000 -0.002 0.000 1.082 191 I HN 0.330 nan 8.210 nan 0.000 0.432 192 L N -0.368 120.857 121.223 0.004 0.000 2.156 192 L HA 0.090 4.430 4.340 0.000 0.000 0.208 192 L C 1.778 178.664 176.870 0.027 0.000 1.095 192 L CA 2.060 56.912 54.840 0.020 0.000 0.770 192 L CB 0.071 42.147 42.059 0.029 0.000 0.914 192 L HN 0.468 nan 8.230 nan 0.000 0.439 193 I N -3.399 117.180 120.570 0.015 0.000 3.212 193 I HA -0.177 3.993 4.170 0.000 0.000 0.319 193 I C -0.297 175.825 176.117 0.008 0.000 0.485 193 I CA 0.510 61.827 61.300 0.028 0.000 0.962 193 I CB -1.061 36.978 38.000 0.064 0.000 3.931 193 I HN 0.358 nan 8.210 nan 0.000 1.077 194 C N -0.278 119.007 119.300 -0.026 0.000 3.171 194 C HA 0.973 5.433 4.460 0.000 0.000 0.308 194 C C 0.925 175.770 174.990 -0.243 0.000 1.334 194 C CA -0.093 58.866 59.018 -0.099 0.000 1.473 194 C CB 0.638 28.384 27.740 0.010 0.000 1.866 194 C HN 0.648 nan 8.230 nan 0.000 0.465 195 G N 0.149 108.613 108.800 -0.560 0.000 2.531 195 G HA2 0.550 4.510 3.960 0.000 0.000 0.281 195 G HA3 0.550 4.510 3.960 0.000 0.000 0.281 195 G C -0.685 173.950 174.900 -0.441 0.000 1.382 195 G CA -0.597 44.098 45.100 -0.676 0.000 1.045 195 G HN 1.138 nan 8.290 nan 0.000 0.533 196 V N 1.834 121.524 119.914 -0.373 0.000 2.381 196 V HA 0.124 4.244 4.120 0.000 0.000 0.257 196 V C -0.134 175.913 176.094 -0.078 0.000 1.057 196 V CA -0.244 61.874 62.300 -0.304 0.000 1.013 196 V CB 0.334 31.921 31.823 -0.393 0.000 1.069 196 V HN 0.483 nan 8.190 nan 0.000 0.484 197 E N 5.094 125.309 120.200 0.025 0.000 2.316 197 E HA 0.546 4.896 4.350 0.000 0.000 0.275 197 E C -0.388 176.293 176.600 0.135 0.000 1.029 197 E CA -0.055 56.431 56.400 0.143 0.000 0.871 197 E CB 2.438 32.216 29.700 0.130 0.000 1.022 197 E HN 0.609 nan 8.360 nan 0.000 0.418 198 I N 0.592 121.224 120.570 0.103 0.000 2.842 198 I HA 0.417 4.587 4.170 0.000 0.000 0.297 198 I C -1.171 174.966 176.117 0.034 0.000 1.380 198 I CA -0.635 60.709 61.300 0.073 0.000 1.018 198 I CB 1.858 39.896 38.000 0.063 0.000 1.311 198 I HN 0.551 nan 8.210 nan 0.000 0.439 199 A N 3.595 126.437 122.820 0.037 0.000 2.271 199 A HA 0.959 5.280 4.320 0.000 0.000 0.288 199 A C 0.119 177.710 177.584 0.013 0.000 1.094 199 A CA 0.485 52.533 52.037 0.019 0.000 0.828 199 A CB 0.891 19.909 19.000 0.029 0.000 1.091 199 A HN 1.158 nan 8.150 nan 0.000 0.493 200 G N -1.349 107.455 108.800 0.007 0.000 2.356 200 G HA2 0.517 4.477 3.960 0.000 0.000 0.281 200 G HA3 0.517 4.477 3.960 0.000 0.000 0.281 200 G C -1.100 173.808 174.900 0.013 0.000 1.246 200 G CA 0.135 45.239 45.100 0.007 0.000 0.889 200 G HN 1.035 nan 8.290 nan 0.000 0.486 201 T N -0.017 114.546 114.554 0.014 0.000 2.921 201 T HA 0.609 4.960 4.350 0.000 0.000 0.297 201 T C -0.886 173.832 174.700 0.031 0.000 1.013 201 T CA -0.335 61.783 62.100 0.031 0.000 0.990 201 T CB 1.912 70.795 68.868 0.026 0.000 1.023 201 T HN 0.622 nan 8.240 nan 0.000 0.447 202 V N 3.132 123.084 119.914 0.063 0.000 2.459 202 V HA 0.574 4.694 4.120 0.000 0.000 0.295 202 V C 0.104 176.255 176.094 0.095 0.000 1.029 202 V CA -0.574 61.754 62.300 0.046 0.000 0.874 202 V CB 2.009 33.828 31.823 -0.008 0.000 0.985 202 V HN 0.994 nan 8.190 nan 0.000 0.438 203 T N 6.715 121.301 114.554 0.054 0.000 2.779 203 T HA 0.752 5.102 4.350 0.000 0.000 0.280 203 T C -0.625 174.101 174.700 0.044 0.000 0.987 203 T CA -0.314 61.822 62.100 0.059 0.000 0.966 203 T CB 0.975 69.862 68.868 0.031 0.000 0.933 203 T HN 0.545 nan 8.240 nan 0.000 0.442 204 L N 0.337 121.602 121.223 0.070 0.000 2.376 204 L HA 0.808 5.148 4.340 0.000 0.000 0.258 204 L C -0.755 176.140 176.870 0.042 0.000 1.013 204 L CA -1.179 53.683 54.840 0.037 0.000 0.822 204 L CB 1.774 43.846 42.059 0.022 0.000 1.388 204 L HN 0.378 nan 8.230 nan 0.000 0.413 205 K N 1.035 121.442 120.400 0.013 0.000 2.206 205 K HA 0.777 5.097 4.320 0.000 0.000 0.264 205 K C -1.550 175.053 176.600 0.004 0.000 0.967 205 K CA -0.707 55.587 56.287 0.013 0.000 0.844 205 K CB 1.769 34.270 32.500 0.002 0.000 1.099 205 K HN 0.641 nan 8.250 nan 0.000 0.441 206 V N 4.559 124.485 119.914 0.019 0.000 2.347 206 V HA 0.336 4.456 4.120 0.000 0.000 0.280 206 V C -0.548 175.551 176.094 0.009 0.000 1.021 206 V CA -1.067 61.240 62.300 0.012 0.000 0.847 206 V CB 1.172 33.018 31.823 0.039 0.000 0.990 206 V HN 0.766 nan 8.190 nan 0.000 0.444 207 N N 2.877 121.576 118.700 -0.001 0.000 2.361 207 N HA 0.585 5.325 4.740 0.000 0.000 0.302 207 N C -0.811 174.707 175.510 0.014 0.000 1.074 207 N CA -0.460 52.596 53.050 0.010 0.000 0.850 207 N CB 2.566 41.062 38.487 0.015 0.000 1.228 207 N HN 0.379 nan 8.380 nan 0.000 0.491 208 V N 2.232 122.155 119.914 0.015 0.000 2.407 208 V HA 0.290 4.410 4.120 0.000 0.000 0.278 208 V C 0.072 176.176 176.094 0.017 0.000 1.037 208 V CA -0.430 61.877 62.300 0.011 0.000 0.900 208 V CB 0.978 32.804 31.823 0.004 0.000 0.983 208 V HN 0.382 nan 8.190 nan 0.000 0.459 209 K N 4.316 124.727 120.400 0.018 0.000 2.323 209 K HA 0.472 4.792 4.320 0.000 0.000 0.259 209 K C 0.377 176.968 176.600 -0.015 0.000 0.947 209 K CA -0.709 55.583 56.287 0.008 0.000 0.819 209 K CB 2.060 34.573 32.500 0.022 0.000 1.109 209 K HN 0.391 nan 8.250 nan 0.000 0.429 210 K N 0.830 121.217 120.400 -0.020 0.000 2.361 210 K HA 0.031 4.351 4.320 0.000 0.000 0.196 210 K C 0.132 176.708 176.600 -0.040 0.000 1.039 210 K CA 0.497 56.769 56.287 -0.024 0.000 1.001 210 K CB 0.677 33.168 32.500 -0.014 0.000 0.795 210 K HN 0.545 nan 8.250 nan 0.000 0.495 211 E N 1.350 121.513 120.200 -0.062 0.000 2.176 211 E HA 0.154 4.505 4.350 0.000 0.000 0.267 211 E C -0.670 175.839 176.600 -0.151 0.000 0.893 211 E CA -0.393 55.954 56.400 -0.088 0.000 0.761 211 E CB 1.769 31.419 29.700 -0.082 0.000 1.133 211 E HN -0.008 nan 8.360 nan 0.000 0.409 215 P HA 0.524 nan 4.420 nan 0.000 0.271 215 P C -0.977 176.394 177.300 0.119 0.000 1.216 215 P CA -0.162 62.999 63.100 0.101 0.000 0.776 215 P CB 0.772 32.526 31.700 0.092 0.000 0.881 216 L N 3.675 124.953 121.223 0.091 0.000 2.319 216 L HA 0.567 4.908 4.340 0.000 0.000 0.267 216 L C -2.255 174.641 176.870 0.043 0.000 1.011 216 L CA -2.515 52.380 54.840 0.091 0.000 0.818 216 L CB 1.809 43.929 42.059 0.102 0.000 1.316 216 L HN 0.199 nan 8.230 nan 0.000 0.432 217 P HA 0.408 nan 4.420 nan 0.000 0.272 217 P C -1.248 176.049 177.300 -0.004 0.000 1.240 217 P CA -0.268 62.843 63.100 0.019 0.000 0.791 217 P CB 0.967 32.647 31.700 -0.033 0.000 0.978 218 A N 0.763 123.597 122.820 0.022 0.000 2.609 218 A HA 0.797 5.117 4.320 0.000 0.000 0.291 218 A C -1.710 175.852 177.584 -0.037 0.000 1.096 218 A CA -0.506 51.448 52.037 -0.137 0.000 0.684 218 A CB 0.960 19.773 19.000 -0.312 0.000 1.282 218 A HN 0.498 nan 8.150 nan 0.000 0.412 219 L N -1.552 119.514 121.223 -0.261 0.000 2.469 219 L HA 0.915 5.255 4.340 0.000 0.000 0.256 219 L C -0.785 175.995 176.870 -0.149 0.000 1.006 219 L CA -0.645 54.138 54.840 -0.094 0.000 0.832 219 L CB 1.995 43.987 42.059 -0.111 0.000 1.421 219 L HN 0.813 nan 8.230 nan 0.000 0.410 220 K N 0.620 121.074 120.400 0.090 0.000 2.471 220 K HA 0.749 5.069 4.320 0.000 0.000 0.252 220 K C -0.576 176.075 176.600 0.085 0.000 0.938 220 K CA 0.002 56.383 56.287 0.157 0.000 0.796 220 K CB 1.895 34.597 32.500 0.336 0.000 1.161 220 K HN 1.035 nan 8.250 nan 0.000 0.425 221 T N -0.153 114.455 114.554 0.091 0.000 2.888 221 T HA 0.204 4.554 4.350 0.000 0.000 0.283 221 T C 0.662 175.415 174.700 0.089 0.000 1.013 221 T CA -0.288 61.855 62.100 0.072 0.000 0.938 221 T CB 0.544 69.460 68.868 0.080 0.000 1.298 221 T HN 0.503 nan 8.240 nan 0.000 0.580 222 D N 0.512 120.957 120.400 0.075 0.000 2.309 222 D HA 0.032 4.672 4.640 0.000 0.000 0.212 222 D C 1.899 178.249 176.300 0.083 0.000 0.968 222 D CA 1.820 55.861 54.000 0.070 0.000 0.882 222 D CB -0.167 40.665 40.800 0.053 0.000 0.918 222 D HN 0.826 nan 8.370 nan 0.000 0.503 223 T N -4.545 110.081 114.554 0.120 0.000 2.966 223 T HA 0.179 4.529 4.350 0.000 0.000 0.254 223 T C 0.316 174.960 174.700 -0.093 0.000 0.961 223 T CA -0.271 61.866 62.100 0.063 0.000 0.915 223 T CB 0.501 69.450 68.868 0.135 0.000 1.186 223 T HN -0.019 nan 8.240 nan 0.000 0.505 224 H N -0.380 118.774 119.070 0.141 0.000 2.865 224 H HA 0.722 5.278 4.556 0.000 0.000 0.372 224 H C -1.497 173.946 175.328 0.191 0.000 1.173 224 H CA -0.975 55.186 56.048 0.188 0.000 1.147 224 H CB 1.862 31.712 29.762 0.148 0.000 1.805 224 H HN 0.183 nan 8.280 nan 0.000 0.553 228 I N 2.113 122.642 120.570 -0.067 0.000 2.441 228 I HA 0.801 4.971 4.170 0.000 0.000 0.295 228 I C 0.276 176.389 176.117 -0.008 0.000 0.994 228 I CA -0.983 60.297 61.300 -0.033 0.000 1.144 228 I CB 1.756 39.721 38.000 -0.058 0.000 1.314 228 I HN 1.097 nan 8.210 nan 0.000 0.445 229 A N 4.020 126.844 122.820 0.007 0.000 2.475 229 A HA 0.858 5.178 4.320 0.000 0.000 0.301 229 A C -0.965 176.624 177.584 0.008 0.000 1.059 229 A CA -0.492 51.552 52.037 0.012 0.000 0.710 229 A CB 1.804 20.820 19.000 0.026 0.000 1.288 229 A HN 0.568 nan 8.150 nan 0.000 0.408 230 S N -0.296 115.409 115.700 0.008 0.000 2.513 230 S HA 0.909 5.379 4.470 0.000 0.000 0.299 230 S C -0.166 174.446 174.600 0.020 0.000 1.087 230 S CA 0.077 58.283 58.200 0.009 0.000 1.012 230 S CB 1.736 64.936 63.200 -0.000 0.000 1.044 230 S HN 1.836 nan 8.310 nan 0.000 0.485 231 A N 1.331 124.163 122.820 0.020 0.000 2.588 231 A HA 0.693 5.013 4.320 0.000 0.000 0.290 231 A C 0.300 177.897 177.584 0.021 0.000 1.136 231 A CA -0.590 51.460 52.037 0.022 0.000 0.681 231 A CB 0.500 19.513 19.000 0.022 0.000 1.282 231 A HN 0.592 nan 8.150 nan 0.000 0.421 232 E N 0.141 120.354 120.200 0.021 0.000 2.150 232 E HA -0.038 4.312 4.350 0.000 0.000 0.193 232 E C 0.817 177.427 176.600 0.016 0.000 0.985 232 E CA 1.847 58.258 56.400 0.019 0.000 0.814 232 E CB -0.281 29.430 29.700 0.018 0.000 0.752 232 E HN 0.801 nan 8.360 nan 0.000 0.466 233 T N -1.866 112.698 114.554 0.016 0.000 2.912 233 T HA 0.355 4.705 4.350 0.000 0.000 0.288 233 T C 0.822 175.532 174.700 0.016 0.000 1.030 233 T CA -0.814 61.295 62.100 0.015 0.000 1.020 233 T CB 1.941 70.817 68.868 0.014 0.000 1.056 233 T HN -0.100 nan 8.240 nan 0.000 0.480 234 L N 1.030 122.262 121.223 0.015 0.000 2.201 234 L HA 0.065 4.405 4.340 0.000 0.000 0.212 234 L C 1.885 178.767 176.870 0.019 0.000 1.105 234 L CA 1.818 56.668 54.840 0.017 0.000 0.775 234 L CB -0.950 41.118 42.059 0.016 0.000 0.913 234 L HN 0.760 nan 8.230 nan 0.000 0.440 235 D N -0.057 120.353 120.400 0.017 0.000 2.116 235 D HA -0.204 4.436 4.640 0.000 0.000 0.193 235 D C 2.103 178.414 176.300 0.019 0.000 0.998 235 D CA 1.769 55.779 54.000 0.016 0.000 0.836 235 D CB -0.043 40.765 40.800 0.013 0.000 0.951 235 D HN 0.505 nan 8.370 nan 0.000 0.449 236 A N 0.464 123.295 122.820 0.018 0.000 1.935 236 A HA 0.195 4.515 4.320 0.000 0.000 0.214 236 A C 2.248 179.845 177.584 0.022 0.000 1.178 236 A CA 1.548 53.596 52.037 0.019 0.000 0.640 236 A CB -0.471 18.539 19.000 0.017 0.000 0.825 236 A HN 0.209 nan 8.150 nan 0.000 0.447 237 A N 0.306 123.141 122.820 0.024 0.000 1.902 237 A HA 0.125 4.445 4.320 0.000 0.000 0.217 237 A C 2.498 180.104 177.584 0.036 0.000 1.181 237 A CA 2.152 54.205 52.037 0.027 0.000 0.623 237 A CB -1.066 17.948 19.000 0.023 0.000 0.818 237 A HN 1.003 nan 8.150 nan 0.000 0.443 238 A N -0.521 122.322 122.820 0.039 0.000 1.865 238 A HA -0.071 4.249 4.320 0.000 0.000 0.217 238 A C 2.249 179.866 177.584 0.054 0.000 1.191 238 A CA 2.030 54.099 52.037 0.053 0.000 0.623 238 A CB -1.142 17.884 19.000 0.043 0.000 0.826 238 A HN 0.459 nan 8.150 nan 0.000 0.444 239 V N -0.236 119.698 119.914 0.033 0.000 2.343 239 V HA -0.291 3.829 4.120 0.000 0.000 0.247 239 V C 2.757 178.861 176.094 0.016 0.000 1.051 239 V CA 2.437 64.749 62.300 0.020 0.000 1.036 239 V CB -0.798 31.032 31.823 0.012 0.000 0.654 239 V HN 0.700 nan 8.190 nan 0.000 0.451 240 Q N 0.461 120.275 119.800 0.023 0.000 2.050 240 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 240 Q C 2.198 178.217 176.000 0.033 0.000 0.980 240 Q CA 2.218 58.036 55.803 0.025 0.000 0.840 240 Q CB -0.695 28.060 28.738 0.027 0.000 0.898 240 Q HN 0.586 nan 8.270 nan 0.000 0.424 241 A N -0.778 122.072 122.820 0.050 0.000 1.908 241 A HA -0.216 4.104 4.320 0.000 0.000 0.218 241 A C 2.284 179.913 177.584 0.074 0.000 1.181 241 A CA 2.126 54.209 52.037 0.078 0.000 0.627 241 A CB -1.094 17.974 19.000 0.113 0.000 0.818 241 A HN 0.511 nan 8.150 nan 0.000 0.445 242 T N -0.097 114.477 114.554 0.034 0.000 2.737 242 T HA -0.114 4.236 4.350 0.000 0.000 0.265 242 T C 1.921 176.520 174.700 -0.168 0.000 1.038 242 T CA 1.648 63.657 62.100 -0.152 0.000 1.144 242 T CB -0.199 68.606 68.868 -0.106 0.000 0.866 242 T HN 0.541 nan 8.240 nan 0.000 0.434 243 K N 0.878 121.238 120.400 -0.068 0.000 2.147 243 K HA -0.008 4.312 4.320 0.000 0.000 0.205 243 K C 0.909 177.511 176.600 0.003 0.000 1.049 243 K CA 0.513 56.776 56.287 -0.040 0.000 0.936 243 K CB -0.128 32.364 32.500 -0.013 0.000 0.722 243 K HN 0.242 nan 8.250 nan 0.000 0.446 247 T N -2.110 112.475 114.554 0.052 0.000 2.857 247 T HA -0.014 4.336 4.350 0.000 0.000 0.266 247 T C 1.724 176.510 174.700 0.144 0.000 1.048 247 T CA 1.687 63.830 62.100 0.071 0.000 1.139 247 T CB -0.524 68.386 68.868 0.071 0.000 0.874 247 T HN 0.646 nan 8.240 nan 0.000 0.455 248 F N 2.446 122.435 119.950 0.065 0.000 2.046 248 F HA 0.047 4.574 4.527 0.000 0.000 0.297 248 F C 2.003 177.857 175.800 0.091 0.000 1.123 248 F CA 0.824 58.889 58.000 0.107 0.000 1.199 248 F CB -0.915 38.198 39.000 0.187 0.000 0.972 248 F HN 0.098 nan 8.300 nan 0.000 0.474 249 L N -0.143 120.915 121.223 -0.275 0.000 2.042 249 L HA -0.253 4.087 4.340 0.000 0.000 0.210 249 L C 2.759 179.493 176.870 -0.226 0.000 1.076 249 L CA 1.401 56.020 54.840 -0.368 0.000 0.749 249 L CB -1.117 40.818 42.059 -0.207 0.000 0.893 249 L HN 0.343 nan 8.230 nan 0.000 0.432 250 A N 0.016 122.765 122.820 -0.119 0.000 1.855 250 A HA -0.209 4.111 4.320 0.000 0.000 0.215 250 A C 1.994 179.538 177.584 -0.066 0.000 1.191 250 A CA 1.888 53.877 52.037 -0.080 0.000 0.613 250 A CB -0.587 18.385 19.000 -0.046 0.000 0.829 250 A HN 0.421 nan 8.150 nan 0.000 0.442 251 N N -0.453 118.227 118.700 -0.033 0.000 2.166 251 N HA -0.086 4.654 4.740 0.000 0.000 0.186 251 N C 1.563 177.057 175.510 -0.025 0.000 1.019 251 N CA 1.021 54.069 53.050 -0.003 0.000 0.856 251 N CB -0.244 38.279 38.487 0.060 0.000 0.993 251 N HN 0.323 nan 8.380 nan 0.000 0.426 252 R N -0.018 120.428 120.500 -0.090 0.000 2.334 252 R HA 0.151 4.491 4.340 0.000 0.000 0.212 252 R C 0.589 176.814 176.300 -0.125 0.000 0.897 252 R CA 0.220 56.261 56.100 -0.098 0.000 1.056 252 R CB 0.260 30.476 30.300 -0.140 0.000 1.046 252 R HN 0.358 nan 8.270 nan 0.000 0.513 253 T N -4.955 109.514 114.554 -0.142 0.000 2.864 253 T HA 0.541 4.891 4.350 0.000 0.000 0.289 253 T C 0.987 175.639 174.700 -0.081 0.000 1.082 253 T CA -0.236 61.796 62.100 -0.113 0.000 1.009 253 T CB 2.065 70.844 68.868 -0.149 0.000 1.234 253 T HN -0.087 nan 8.240 nan 0.000 0.526 254 A N 0.292 123.073 122.820 -0.065 0.000 2.121 254 A HA 0.281 4.601 4.320 0.000 0.000 0.218 254 A C 1.201 178.751 177.584 -0.056 0.000 1.154 254 A CA 0.356 52.363 52.037 -0.050 0.000 0.679 254 A CB -1.091 17.886 19.000 -0.039 0.000 0.795 254 A HN 0.757 nan 8.150 nan 0.000 0.458 255 L N 1.396 122.574 121.223 -0.075 0.000 2.485 255 L HA 0.103 4.443 4.340 0.000 0.000 0.275 255 L C 1.176 178.007 176.870 -0.066 0.000 1.207 255 L CA -0.171 54.623 54.840 -0.077 0.000 0.855 255 L CB 0.489 42.485 42.059 -0.104 0.000 1.114 255 L HN 0.465 nan 8.230 nan 0.000 0.485 256 S N 1.895 117.561 115.700 -0.056 0.000 2.681 256 S HA 0.190 4.660 4.470 0.000 0.000 0.270 256 S C 0.819 175.386 174.600 -0.054 0.000 1.209 256 S CA -0.685 57.486 58.200 -0.047 0.000 0.988 256 S CB 1.224 64.401 63.200 -0.038 0.000 1.006 256 S HN 0.543 nan 8.310 nan 0.000 0.558 257 I N 1.008 121.551 120.570 -0.046 0.000 2.394 257 I HA -0.028 4.143 4.170 0.000 0.000 0.251 257 I C 2.034 178.118 176.117 -0.055 0.000 1.136 257 I CA 1.547 62.818 61.300 -0.049 0.000 1.425 257 I CB -0.784 37.194 38.000 -0.036 0.000 1.079 257 I HN 0.787 nan 8.210 nan 0.000 0.425 258 E N 0.593 120.765 120.200 -0.047 0.000 2.031 258 E HA -0.213 4.137 4.350 0.000 0.000 0.193 258 E C 2.146 178.713 176.600 -0.056 0.000 0.994 258 E CA 1.694 58.066 56.400 -0.046 0.000 0.800 258 E CB -0.322 29.356 29.700 -0.037 0.000 0.752 258 E HN 0.536 nan 8.360 nan 0.000 0.447 259 E N 0.297 120.463 120.200 -0.057 0.000 2.085 259 E HA -0.202 4.148 4.350 0.000 0.000 0.194 259 E C 2.055 178.602 176.600 -0.089 0.000 0.994 259 E CA 0.973 57.333 56.400 -0.067 0.000 0.801 259 E CB -0.190 29.472 29.700 -0.063 0.000 0.743 259 E HN 0.276 nan 8.360 nan 0.000 0.453 260 A N 1.711 124.473 122.820 -0.097 0.000 1.902 260 A HA -0.038 4.282 4.320 0.000 0.000 0.217 260 A C 1.676 179.182 177.584 -0.130 0.000 1.181 260 A CA 1.328 53.292 52.037 -0.122 0.000 0.623 260 A CB -1.094 17.837 19.000 -0.115 0.000 0.818 260 A HN 0.292 nan 8.150 nan 0.000 0.443 264 L N -0.332 120.825 121.223 -0.110 0.000 1.994 264 L HA -0.113 4.228 4.340 0.000 0.000 0.208 264 L C 2.379 179.321 176.870 0.121 0.000 1.071 264 L CA 1.814 56.655 54.840 0.002 0.000 0.745 264 L CB -0.795 41.105 42.059 -0.265 0.000 0.892 264 L HN 0.382 nan 8.230 nan 0.000 0.431 265 S N -0.185 115.528 115.700 0.022 0.000 2.383 265 S HA -0.139 4.331 4.470 0.000 0.000 0.229 265 S C 1.828 176.437 174.600 0.016 0.000 1.030 265 S CA 1.479 59.698 58.200 0.032 0.000 1.002 265 S CB -0.267 62.929 63.200 -0.006 0.000 0.829 265 S HN 0.580 nan 8.310 nan 0.000 0.467 266 G N -0.851 107.939 108.800 -0.016 0.000 2.539 266 G HA2 0.351 4.311 3.960 0.000 0.000 0.215 266 G HA3 0.351 4.311 3.960 0.000 0.000 0.215 266 G C 1.039 175.921 174.900 -0.029 0.000 1.141 266 G CA 0.728 45.813 45.100 -0.025 0.000 0.806 266 G HN 0.603 nan 8.290 nan 0.000 0.533 267 A N -0.837 121.946 122.820 -0.061 0.000 2.377 267 A HA 0.632 4.952 4.320 0.000 0.000 0.209 267 A C 1.228 178.792 177.584 -0.033 0.000 1.359 267 A CA 0.843 52.822 52.037 -0.096 0.000 1.026 267 A CB 0.315 19.066 19.000 -0.414 0.000 1.224 267 A HN 0.544 nan 8.150 nan 0.000 0.528 268 G N -0.430 108.391 108.800 0.035 0.000 2.491 268 G HA2 0.537 4.497 3.960 0.000 0.000 0.327 268 G HA3 0.537 4.497 3.960 0.000 0.000 0.327 268 G C -1.431 173.285 174.900 -0.306 0.000 1.189 268 G CA -0.286 44.830 45.100 0.026 0.000 0.956 268 G HN 0.100 nan 8.290 nan 0.000 0.491 269 D N -0.321 119.585 120.400 -0.823 0.000 2.780 269 D HA 0.278 4.918 4.640 0.000 0.000 0.242 269 D C -1.057 174.369 176.300 -1.457 0.000 1.135 269 D CA -0.387 53.015 54.000 -0.996 0.000 0.859 269 D CB 2.965 43.192 40.800 -0.955 0.000 1.530 269 D HN 0.189 nan 8.370 nan 0.000 0.493 270 L N 2.898 123.558 121.223 -0.938 0.000 2.276 270 L HA 0.350 4.690 4.340 0.000 0.000 0.286 270 L C -1.569 174.987 176.870 -0.523 0.000 1.061 270 L CA 0.003 54.516 54.840 -0.544 0.000 0.807 270 L CB 0.173 42.177 42.059 -0.091 0.000 1.177 270 L HN 0.233 nan 8.230 nan 0.000 0.429 271 Y N 3.177 123.391 120.300 -0.142 0.000 2.562 271 Y HA 0.640 5.190 4.550 0.000 0.000 0.343 271 Y C -0.241 175.623 175.900 -0.061 0.000 1.025 271 Y CA -1.028 57.009 58.100 -0.105 0.000 1.082 271 Y CB 1.963 40.345 38.460 -0.130 0.000 1.264 271 Y HN 0.245 nan 8.280 nan 0.000 0.478 272 V N 1.446 121.446 119.914 0.144 0.000 2.427 272 V HA 0.251 4.371 4.120 0.000 0.000 0.286 272 V C 0.197 176.310 176.094 0.031 0.000 1.034 272 V CA -0.006 62.332 62.300 0.063 0.000 0.893 272 V CB 1.472 33.321 31.823 0.043 0.000 0.982 272 V HN 0.994 nan 8.190 nan 0.000 0.452 273 S N 3.074 118.781 115.700 0.013 0.000 2.339 273 S HA 0.090 4.560 4.470 0.000 0.000 0.213 273 S C 0.263 174.855 174.600 -0.012 0.000 1.033 273 S CA 0.410 58.603 58.200 -0.012 0.000 0.950 273 S CB 0.190 63.379 63.200 -0.018 0.000 0.893 273 S HN 0.936 nan 8.310 nan 0.000 0.492 274 Q N -0.117 119.680 119.800 -0.005 0.000 2.435 274 Q HA 0.565 4.905 4.340 0.000 0.000 0.282 274 Q C -0.650 175.351 176.000 0.002 0.000 1.020 274 Q CA -0.641 55.160 55.803 -0.004 0.000 0.820 274 Q CB 0.890 29.627 28.738 -0.002 0.000 1.436 274 Q HN 0.381 nan 8.270 nan 0.000 0.395 275 I N -0.754 119.818 120.570 0.003 0.000 3.947 275 I HA 0.375 4.545 4.170 0.000 0.000 0.327 275 I C 0.125 176.247 176.117 0.008 0.000 1.519 275 I CA -0.300 61.004 61.300 0.007 0.000 1.122 275 I CB 1.004 39.008 38.000 0.008 0.000 1.146 275 I HN 0.506 nan 8.210 nan 0.000 0.442 276 V N -3.123 116.796 119.914 0.008 0.000 3.604 276 V HA 0.420 4.540 4.120 0.000 0.000 0.277 276 V C 0.593 176.697 176.094 0.016 0.000 1.399 276 V CA -0.009 62.298 62.300 0.013 0.000 1.034 276 V CB -0.630 31.201 31.823 0.013 0.000 0.824 276 V HN 0.297 nan 8.190 nan 0.000 0.439 277 N N 1.826 120.534 118.700 0.013 0.000 2.458 277 N HA 0.418 5.158 4.740 0.000 0.000 0.271 277 N C -2.032 173.487 175.510 0.015 0.000 1.210 277 N CA -1.909 51.149 53.050 0.014 0.000 0.978 277 N CB 0.995 39.487 38.487 0.008 0.000 1.206 277 N HN 0.004 nan 8.380 nan 0.000 0.536 278 P HA -0.019 nan 4.420 nan 0.000 0.219 278 P C -0.154 177.159 177.300 0.020 0.000 1.146 278 P CA 1.267 64.378 63.100 0.019 0.000 0.808 278 P CB 0.388 32.101 31.700 0.022 0.000 0.779 279 L N -0.976 120.259 121.223 0.020 0.000 2.342 279 L HA 0.369 4.709 4.340 0.000 0.000 0.271 279 L C 0.409 177.286 176.870 0.012 0.000 1.008 279 L CA -1.297 53.554 54.840 0.019 0.000 0.818 279 L CB 1.799 43.873 42.059 0.025 0.000 1.296 279 L HN -0.285 nan 8.230 nan 0.000 0.427 280 K N 1.400 121.808 120.400 0.012 0.000 2.098 280 K HA 0.556 4.876 4.320 0.000 0.000 0.261 280 K C -0.506 176.099 176.600 0.008 0.000 0.987 280 K CA -0.477 55.816 56.287 0.010 0.000 0.916 280 K CB 1.621 34.128 32.500 0.012 0.000 1.039 280 K HN 0.480 nan 8.250 nan 0.000 0.455 281 T N 0.421 114.978 114.554 0.004 0.000 2.861 281 T HA 0.664 5.014 4.350 0.000 0.000 0.287 281 T C -0.900 173.806 174.700 0.010 0.000 1.003 281 T CA -0.704 61.396 62.100 0.001 0.000 0.977 281 T CB 1.787 70.646 68.868 -0.014 0.000 0.996 281 T HN 0.637 nan 8.240 nan 0.000 0.448 282 A N 2.977 125.808 122.820 0.018 0.000 2.469 282 A HA 0.958 5.278 4.320 0.000 0.000 0.299 282 A C -0.829 176.780 177.584 0.041 0.000 1.098 282 A CA -1.132 50.927 52.037 0.036 0.000 0.737 282 A CB 1.537 20.564 19.000 0.045 0.000 1.312 282 A HN 0.883 nan 8.150 nan 0.000 0.414 283 R N 0.296 120.834 120.500 0.063 0.000 2.673 283 R HA 0.670 5.010 4.340 0.000 0.000 0.281 283 R C -2.097 174.256 176.300 0.089 0.000 0.991 283 R CA -0.500 55.641 56.100 0.067 0.000 0.896 283 R CB 1.396 31.713 30.300 0.028 0.000 1.201 283 R HN 0.500 nan 8.270 nan 0.000 0.457 284 F N 1.600 121.548 119.950 -0.004 0.000 2.415 284 F HA 0.431 4.958 4.527 -0.000 0.000 0.348 284 F C -0.341 175.475 175.800 0.028 0.000 1.119 284 F CA -0.134 57.862 58.000 -0.008 0.000 1.069 284 F CB 1.990 40.993 39.000 0.004 0.000 1.124 284 F HN 0.651 nan 8.300 nan 0.000 0.472 285 S N 6.823 122.357 115.700 -0.276 0.000 2.502 285 S HA 0.757 5.227 4.470 0.000 0.000 0.304 285 S C -1.671 173.012 174.600 0.140 0.000 1.097 285 S CA -0.581 57.635 58.200 0.028 0.000 1.045 285 S CB 1.021 64.269 63.200 0.081 0.000 1.019 285 S HN 0.686 nan 8.310 nan 0.000 0.481 286 L N 4.546 126.046 121.223 0.461 0.000 2.408 286 L HA 0.847 5.187 4.340 0.000 0.000 0.268 286 L C -0.032 177.173 176.870 0.559 0.000 0.986 286 L CA -0.327 54.811 54.840 0.496 0.000 0.820 286 L CB 1.699 44.021 42.059 0.439 0.000 1.303 286 L HN 0.810 nan 8.230 nan 0.000 0.411 287 A N 4.541 127.561 122.820 0.333 0.000 2.540 287 A HA 0.225 4.545 4.320 0.000 0.000 0.239 287 A C 1.046 178.648 177.584 0.030 0.000 1.061 287 A CA 0.120 52.065 52.037 -0.155 0.000 0.758 287 A CB -0.114 18.724 19.000 -0.269 0.000 0.991 287 A HN 0.949 nan 8.150 nan 0.000 0.502 288 L N 1.491 122.748 121.223 0.056 0.000 2.191 288 L HA -0.191 4.149 4.340 0.000 0.000 0.212 288 L C 2.261 179.220 176.870 0.149 0.000 1.103 288 L CA 1.793 56.795 54.840 0.271 0.000 0.769 288 L CB -0.739 41.411 42.059 0.152 0.000 0.908 288 L HN 1.074 nan 8.230 nan 0.000 0.438 289 H N -2.614 116.442 119.070 -0.023 0.000 2.521 289 H HA -0.159 4.397 4.556 0.000 0.000 0.286 289 H C 1.741 176.962 175.328 -0.178 0.000 1.034 289 H CA 1.230 57.199 56.048 -0.132 0.000 1.278 289 H CB -0.624 28.991 29.762 -0.244 0.000 1.386 289 H HN 0.262 nan 8.280 nan 0.000 0.567 290 Y N -0.175 119.887 120.300 -0.396 0.000 2.243 290 Y HA 0.000 4.550 4.550 0.000 0.000 0.293 290 Y C 1.707 177.426 175.900 -0.301 0.000 1.124 290 Y CA 0.824 58.718 58.100 -0.342 0.000 1.159 290 Y CB -0.596 37.566 38.460 -0.498 0.000 1.008 290 Y HN 0.175 nan 8.280 nan 0.000 0.527 291 F N 0.213 120.197 119.950 0.056 0.000 2.171 291 F HA -0.196 4.331 4.527 0.000 0.000 0.300 291 F C 2.328 178.131 175.800 0.005 0.000 1.090 291 F CA 1.516 59.521 58.000 0.008 0.000 1.293 291 F CB -1.003 37.993 39.000 -0.007 0.000 1.013 291 F HN -0.116 nan 8.300 nan 0.000 0.486 292 E N 0.213 120.518 120.200 0.176 0.000 2.031 292 E HA -0.215 4.135 4.350 0.000 0.000 0.193 292 E C 2.069 178.710 176.600 0.068 0.000 0.994 292 E CA 1.398 57.862 56.400 0.107 0.000 0.800 292 E CB -0.644 29.109 29.700 0.089 0.000 0.752 292 E HN 0.476 nan 8.360 nan 0.000 0.447 293 K N 0.161 120.595 120.400 0.055 0.000 2.059 293 K HA -0.104 4.216 4.320 0.000 0.000 0.212 293 K C 2.198 178.812 176.600 0.023 0.000 1.050 293 K CA 1.540 57.851 56.287 0.040 0.000 0.927 293 K CB -0.377 32.158 32.500 0.058 0.000 0.714 293 K HN 0.204 nan 8.250 nan 0.000 0.447 294 L N -0.146 121.082 121.223 0.009 0.000 2.610 294 L HA 0.047 4.387 4.340 0.000 0.000 0.232 294 L C 1.046 177.918 176.870 0.003 0.000 1.149 294 L CA 0.364 55.194 54.840 -0.017 0.000 0.872 294 L CB -0.212 41.803 42.059 -0.074 0.000 0.992 294 L HN 0.514 nan 8.230 nan 0.000 0.447 295 G N -0.119 108.698 108.800 0.029 0.000 2.153 295 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 295 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 295 G C 0.174 175.101 174.900 0.045 0.000 0.994 295 G CA 0.302 45.421 45.100 0.032 0.000 0.698 295 G HN 0.164 nan 8.290 nan 0.000 0.521 296 V N 0.000 119.963 119.914 0.081 0.000 2.409 296 V HA 0.000 4.120 4.120 0.000 0.000 0.244 296 V CA 0.000 62.368 62.300 0.113 0.000 1.235 296 V CB 0.000 31.924 31.823 0.169 0.000 1.184 296 V HN 0.000 nan 8.190 nan 0.000 0.556