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 2e4m_1_C DATA FIRST_RESID 4 DATA SEQUENCE ERTFLPNGNY KIKSLFSDSL YLTYSSGSLS FLNTSSLDNQ KWKLEYISSS DATA SEQUENCE NGFRFSNVAE PNKYLAYNDY GFIYLSSSSN NSLWNPIKIA INSYIICTLS DATA SEQUENCE IVNVTDYAWT IYDNNNNITD QPILNLPNFD INNSNQILKL EKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.640 176.600 0.066 0.000 1.382 4 E CA 0.000 56.425 56.400 0.042 0.000 0.976 4 E CB 0.000 29.729 29.700 0.048 0.000 0.812 5 R N 1.251 121.805 120.500 0.090 0.000 2.824 5 R HA 0.416 4.754 4.340 -0.003 0.000 0.267 5 R C -0.789 175.618 176.300 0.179 0.000 1.035 5 R CA -0.156 56.049 56.100 0.175 0.000 0.887 5 R CB 1.421 31.843 30.300 0.205 0.000 1.262 5 R HN 0.663 nan 8.270 nan 0.000 0.487 6 T N 0.183 114.846 114.554 0.181 0.000 3.518 6 T HA 0.274 4.622 4.350 -0.003 0.000 0.211 6 T C -0.232 174.632 174.700 0.273 0.000 0.940 6 T CA -0.012 62.172 62.100 0.141 0.000 1.307 6 T CB -0.107 68.779 68.868 0.030 0.000 1.392 6 T HN 0.558 nan 8.240 nan 0.000 0.382 7 F N 1.453 121.473 119.950 0.116 0.000 3.004 7 F HA -0.123 4.402 4.527 -0.004 0.000 0.264 7 F C -0.289 175.592 175.800 0.134 0.000 0.979 7 F CA -0.113 57.952 58.000 0.108 0.000 0.896 7 F CB -1.553 37.499 39.000 0.087 0.000 0.813 7 F HN 0.171 nan 8.300 nan 0.000 0.804 8 L N 2.576 123.923 121.223 0.205 0.000 2.318 8 L HA 0.446 4.784 4.340 -0.003 0.000 0.277 8 L C -1.754 175.281 176.870 0.274 0.000 1.008 8 L CA -1.760 53.168 54.840 0.146 0.000 0.846 8 L CB 1.590 43.495 42.059 -0.256 0.000 1.220 8 L HN -0.166 nan 8.230 nan 0.000 0.423 9 P HA 0.096 nan 4.420 nan 0.000 0.274 9 P C -0.750 176.726 177.300 0.293 0.000 1.237 9 P CA -0.363 62.876 63.100 0.232 0.000 0.793 9 P CB 0.696 32.498 31.700 0.170 0.000 0.977 10 N N -0.201 118.624 118.700 0.209 0.000 2.407 10 N HA 0.362 5.100 4.740 -0.003 0.000 0.250 10 N C 0.656 176.259 175.510 0.155 0.000 1.236 10 N CA 0.687 53.853 53.050 0.194 0.000 0.879 10 N CB 0.163 38.721 38.487 0.118 0.000 1.088 10 N HN 0.722 nan 8.380 nan 0.000 0.450 11 G N 0.992 109.890 108.800 0.163 0.000 2.352 11 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.283 11 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.283 11 G C -1.820 173.107 174.900 0.046 0.000 1.308 11 G CA -0.815 44.303 45.100 0.029 0.000 0.892 11 G HN 0.481 nan 8.290 nan 0.000 0.504 12 N N -0.206 118.424 118.700 -0.115 0.000 2.400 12 N HA 0.761 5.499 4.740 -0.003 0.000 0.288 12 N C -1.464 173.962 175.510 -0.140 0.000 1.024 12 N CA -0.183 52.861 53.050 -0.009 0.000 0.894 12 N CB 1.293 39.777 38.487 -0.006 0.000 1.173 12 N HN 0.451 nan 8.380 nan 0.000 0.487 13 Y N -0.120 120.282 120.300 0.171 0.000 2.576 13 Y HA 0.448 4.998 4.550 0.000 0.000 0.346 13 Y C 0.269 176.351 175.900 0.303 0.000 1.018 13 Y CA -0.869 57.353 58.100 0.202 0.000 1.050 13 Y CB 1.857 40.430 38.460 0.189 0.000 1.280 13 Y HN 0.116 nan 8.280 nan 0.000 0.474 14 K N 1.864 122.541 120.400 0.462 0.000 2.123 14 K HA 0.722 5.040 4.320 -0.003 0.000 0.248 14 K C -1.366 175.572 176.600 0.563 0.000 0.969 14 K CA -0.694 55.906 56.287 0.522 0.000 0.882 14 K CB 1.821 34.510 32.500 0.315 0.000 1.080 14 K HN 0.479 nan 8.250 nan 0.000 0.441 15 I N 2.683 123.603 120.570 0.584 0.000 2.447 15 I HA 0.234 4.402 4.170 -0.003 0.000 0.287 15 I C -0.474 175.895 176.117 0.420 0.000 1.023 15 I CA -0.618 60.913 61.300 0.386 0.000 1.083 15 I CB 1.588 39.684 38.000 0.161 0.000 1.245 15 I HN 0.585 nan 8.210 nan 0.000 0.434 16 K N 3.957 124.499 120.400 0.237 0.000 2.352 16 K HA 0.801 5.120 4.320 -0.003 0.000 0.240 16 K C -0.385 176.210 176.600 -0.008 0.000 1.017 16 K CA -0.775 55.543 56.287 0.052 0.000 0.851 16 K CB 1.865 34.115 32.500 -0.416 0.000 1.261 16 K HN 0.491 nan 8.250 nan 0.000 0.451 17 S N 0.219 115.758 115.700 -0.267 0.000 2.738 17 S HA 0.233 4.701 4.470 -0.003 0.000 0.284 17 S C 0.683 175.114 174.600 -0.281 0.000 1.146 17 S CA -0.797 57.222 58.200 -0.302 0.000 0.997 17 S CB 0.550 63.490 63.200 -0.433 0.000 1.081 17 S HN 0.517 nan 8.310 nan 0.000 0.553 18 L N 0.071 121.034 121.223 -0.434 0.000 2.551 18 L HA 0.295 4.633 4.340 -0.003 0.000 0.228 18 L C 1.273 177.786 176.870 -0.596 0.000 1.153 18 L CA 1.023 55.535 54.840 -0.546 0.000 0.851 18 L CB -1.439 40.211 42.059 -0.683 0.000 0.959 18 L HN 0.743 nan 8.230 nan 0.000 0.451 19 F N -2.472 117.367 119.950 -0.184 0.000 2.619 19 F HA 0.189 4.714 4.527 -0.003 0.000 0.293 19 F C 1.274 176.995 175.800 -0.131 0.000 1.119 19 F CA 0.051 57.958 58.000 -0.156 0.000 1.445 19 F CB 0.154 39.047 39.000 -0.178 0.000 1.119 19 F HN -0.060 nan 8.300 nan 0.000 0.573 20 S N -0.646 115.042 115.700 -0.021 0.000 2.546 20 S HA 0.230 4.698 4.470 -0.003 0.000 0.272 20 S C -0.031 174.514 174.600 -0.091 0.000 1.140 20 S CA -0.770 57.410 58.200 -0.034 0.000 0.920 20 S CB 1.002 64.197 63.200 -0.008 0.000 1.083 20 S HN 0.007 nan 8.310 nan 0.000 0.476 21 D N 2.147 122.518 120.400 -0.048 0.000 2.269 21 D HA 0.030 4.668 4.640 -0.003 0.000 0.208 21 D C 1.231 177.533 176.300 0.004 0.000 0.963 21 D CA 0.963 54.943 54.000 -0.033 0.000 0.864 21 D CB 0.199 41.012 40.800 0.023 0.000 0.936 21 D HN 0.482 nan 8.370 nan 0.000 0.505 22 S N -0.412 115.310 115.700 0.036 0.000 2.524 22 S HA 0.191 4.659 4.470 -0.003 0.000 0.215 22 S C 0.867 175.573 174.600 0.178 0.000 0.986 22 S CA -0.220 58.070 58.200 0.149 0.000 0.911 22 S CB 0.897 64.169 63.200 0.122 0.000 0.805 22 S HN 0.096 nan 8.310 nan 0.000 0.501 23 L N 1.942 123.185 121.223 0.034 0.000 2.305 23 L HA 0.558 4.897 4.340 -0.003 0.000 0.284 23 L C -1.224 175.703 176.870 0.095 0.000 1.013 23 L CA -0.721 54.207 54.840 0.145 0.000 0.819 23 L CB 0.883 43.033 42.059 0.152 0.000 1.227 23 L HN 0.157 nan 8.230 nan 0.000 0.417 24 Y N 2.209 122.721 120.300 0.354 0.000 2.468 24 Y HA 0.376 4.925 4.550 -0.001 0.000 0.342 24 Y C -0.064 175.991 175.900 0.259 0.000 1.021 24 Y CA -0.913 57.414 58.100 0.377 0.000 1.079 24 Y CB 2.127 40.745 38.460 0.263 0.000 1.226 24 Y HN 0.347 nan 8.280 nan 0.000 0.460 25 L N 3.073 124.426 121.223 0.217 0.000 2.562 25 L HA 0.230 4.568 4.340 -0.003 0.000 0.271 25 L C 0.166 177.231 176.870 0.324 0.000 1.167 25 L CA 0.781 55.476 54.840 -0.241 0.000 0.917 25 L CB -0.283 41.499 42.059 -0.461 0.000 1.187 25 L HN 0.710 nan 8.230 nan 0.000 0.482 26 T N 3.916 118.587 114.554 0.195 0.000 2.893 26 T HA 0.341 4.689 4.350 -0.003 0.000 0.293 26 T C -1.129 173.725 174.700 0.257 0.000 1.027 26 T CA -0.552 61.705 62.100 0.262 0.000 0.988 26 T CB 0.723 69.688 68.868 0.161 0.000 1.043 26 T HN 0.407 nan 8.240 nan 0.000 0.461 27 Y N 3.689 124.042 120.300 0.088 0.000 2.404 27 Y HA 0.578 5.126 4.550 -0.004 0.000 0.344 27 Y C 0.689 176.594 175.900 0.008 0.000 0.970 27 Y CA 0.089 58.221 58.100 0.053 0.000 1.180 27 Y CB 1.154 39.612 38.460 -0.003 0.000 1.138 27 Y HN 0.777 nan 8.280 nan 0.000 0.510 28 S N 1.526 116.997 115.700 -0.381 0.000 3.290 28 S HA 0.166 4.634 4.470 -0.003 0.000 0.176 28 S C 0.312 174.684 174.600 -0.379 0.000 0.815 28 S CA -0.153 57.881 58.200 -0.277 0.000 1.075 28 S CB 0.113 63.244 63.200 -0.115 0.000 0.879 28 S HN 0.521 nan 8.310 nan 0.000 0.795 29 S N 1.715 117.264 115.700 -0.251 0.000 3.811 29 S HA 0.407 4.875 4.470 -0.003 0.000 0.205 29 S C 0.879 175.350 174.600 -0.215 0.000 1.445 29 S CA 0.374 58.462 58.200 -0.187 0.000 1.097 29 S CB -0.324 62.818 63.200 -0.097 0.000 1.350 29 S HN 1.005 nan 8.310 nan 0.000 0.471 30 G N 1.701 110.263 108.800 -0.397 0.000 2.175 30 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.265 30 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.265 30 G C 0.217 175.026 174.900 -0.151 0.000 0.979 30 G CA 0.505 45.440 45.100 -0.275 0.000 0.663 30 G HN 0.942 nan 8.290 nan 0.000 0.533 31 S N -1.090 114.471 115.700 -0.232 0.000 2.536 31 S HA 0.806 5.274 4.470 -0.003 0.000 0.298 31 S C -0.707 173.914 174.600 0.036 0.000 1.083 31 S CA -1.040 57.150 58.200 -0.017 0.000 0.995 31 S CB 2.673 65.876 63.200 0.004 0.000 1.058 31 S HN 0.877 nan 8.310 nan 0.000 0.488 32 L N 3.235 124.553 121.223 0.160 0.000 2.272 32 L HA 0.778 5.116 4.340 -0.003 0.000 0.289 32 L C -0.059 176.831 176.870 0.034 0.000 1.032 32 L CA 0.749 55.679 54.840 0.150 0.000 0.810 32 L CB 1.072 43.220 42.059 0.148 0.000 1.205 32 L HN 1.170 nan 8.230 nan 0.000 0.422 33 S N 2.737 118.418 115.700 -0.031 0.000 2.661 33 S HA 0.581 5.049 4.470 -0.003 0.000 0.268 33 S C -1.039 173.464 174.600 -0.162 0.000 1.162 33 S CA -0.836 57.328 58.200 -0.060 0.000 0.817 33 S CB 0.468 63.710 63.200 0.070 0.000 1.141 33 S HN 0.140 nan 8.310 nan 0.000 0.477 34 F N 1.207 121.207 119.950 0.084 0.000 2.405 34 F HA 0.681 5.206 4.527 -0.003 0.000 0.355 34 F C 0.117 175.979 175.800 0.103 0.000 1.121 34 F CA -0.400 57.660 58.000 0.101 0.000 1.112 34 F CB 0.950 39.989 39.000 0.065 0.000 1.126 34 F HN 0.401 nan 8.300 nan 0.000 0.481 35 L N 2.102 123.484 121.223 0.264 0.000 2.283 35 L HA 0.412 4.750 4.340 -0.003 0.000 0.259 35 L C 0.095 177.101 176.870 0.226 0.000 1.027 35 L CA -1.224 53.735 54.840 0.198 0.000 0.828 35 L CB 1.473 43.615 42.059 0.139 0.000 1.380 35 L HN 0.482 nan 8.230 nan 0.000 0.425 36 N N 0.521 119.324 118.700 0.172 0.000 2.395 36 N HA -0.042 4.696 4.740 -0.003 0.000 0.246 36 N C -0.375 175.256 175.510 0.202 0.000 1.246 36 N CA 0.235 53.391 53.050 0.176 0.000 0.879 36 N CB 0.983 39.542 38.487 0.120 0.000 1.098 36 N HN 0.570 nan 8.380 nan 0.000 0.444 37 T N 0.677 115.374 114.554 0.239 0.000 2.902 37 T HA 0.136 4.484 4.350 -0.003 0.000 0.301 37 T C 0.183 174.926 174.700 0.072 0.000 1.012 37 T CA -0.155 62.064 62.100 0.198 0.000 1.151 37 T CB -0.010 68.988 68.868 0.218 0.000 0.946 37 T HN 0.563 nan 8.240 nan 0.000 0.542 38 S N 2.553 118.261 115.700 0.013 0.000 2.704 38 S HA 0.550 5.019 4.470 -0.003 0.000 0.296 38 S C 0.943 175.517 174.600 -0.043 0.000 1.138 38 S CA -0.106 58.093 58.200 -0.002 0.000 0.875 38 S CB 1.514 64.724 63.200 0.016 0.000 1.151 38 S HN 0.834 nan 8.310 nan 0.000 0.500 39 S N 0.029 115.711 115.700 -0.031 0.000 2.556 39 S HA 0.294 4.762 4.470 -0.003 0.000 0.216 39 S C 0.302 174.878 174.600 -0.039 0.000 0.970 39 S CA -0.289 57.887 58.200 -0.040 0.000 0.912 39 S CB -0.721 62.463 63.200 -0.027 0.000 0.790 39 S HN 0.512 nan 8.310 nan 0.000 0.504 40 L N 2.605 123.809 121.223 -0.032 0.000 2.473 40 L HA 0.291 4.629 4.340 -0.003 0.000 0.268 40 L C 1.236 178.075 176.870 -0.052 0.000 1.215 40 L CA 0.427 55.247 54.840 -0.034 0.000 0.823 40 L CB 0.112 42.157 42.059 -0.022 0.000 1.099 40 L HN 0.018 nan 8.230 nan 0.000 0.483 41 D N -0.164 120.199 120.400 -0.060 0.000 2.312 41 D HA -0.121 4.518 4.640 -0.003 0.000 0.211 41 D C 1.524 177.740 176.300 -0.140 0.000 0.964 41 D CA 0.758 54.704 54.000 -0.090 0.000 0.877 41 D CB -0.047 40.707 40.800 -0.077 0.000 0.924 41 D HN 0.641 nan 8.370 nan 0.000 0.515 42 N N 0.687 119.324 118.700 -0.105 0.000 2.457 42 N HA -0.163 4.575 4.740 -0.003 0.000 0.180 42 N C 0.925 176.337 175.510 -0.164 0.000 1.050 42 N CA 0.494 53.470 53.050 -0.123 0.000 0.906 42 N CB -0.654 37.820 38.487 -0.022 0.000 0.968 42 N HN 0.336 nan 8.380 nan 0.000 0.445 43 Q N -0.396 119.350 119.800 -0.091 0.000 2.237 43 Q HA 0.270 4.608 4.340 -0.003 0.000 0.252 43 Q C -0.775 175.208 176.000 -0.028 0.000 0.877 43 Q CA -0.390 55.416 55.803 0.005 0.000 1.011 43 Q CB 0.098 28.918 28.738 0.136 0.000 1.118 43 Q HN 0.100 nan 8.270 nan 0.000 0.458 44 K N 0.734 120.975 120.400 -0.265 0.000 2.324 44 K HA 0.461 4.779 4.320 -0.003 0.000 0.253 44 K C -1.703 174.650 176.600 -0.412 0.000 0.932 44 K CA -0.498 55.695 56.287 -0.157 0.000 0.799 44 K CB 1.331 33.777 32.500 -0.090 0.000 1.154 44 K HN 0.121 nan 8.250 nan 0.000 0.425 45 W N 1.963 123.365 121.300 0.169 0.000 2.785 45 W HA 0.358 5.017 4.660 -0.001 0.000 0.333 45 W C -0.319 176.324 176.519 0.207 0.000 1.062 45 W CA -0.738 56.735 57.345 0.212 0.000 1.233 45 W CB 1.487 31.138 29.460 0.319 0.000 1.413 45 W HN 0.330 nan 8.180 nan 0.000 0.489 46 K N 3.729 124.349 120.400 0.365 0.000 2.264 46 K HA 0.363 4.681 4.320 -0.003 0.000 0.277 46 K C -0.829 175.909 176.600 0.231 0.000 1.067 46 K CA -0.410 56.029 56.287 0.253 0.000 0.900 46 K CB 0.444 33.037 32.500 0.155 0.000 1.124 46 K HN 0.434 nan 8.250 nan 0.000 0.469 47 L N 4.165 125.508 121.223 0.200 0.000 2.276 47 L HA 0.326 4.664 4.340 -0.003 0.000 0.286 47 L C -0.297 176.653 176.870 0.134 0.000 1.061 47 L CA 0.088 54.936 54.840 0.012 0.000 0.807 47 L CB 1.222 43.267 42.059 -0.022 0.000 1.177 47 L HN 0.848 nan 8.230 nan 0.000 0.429 48 E N 3.748 124.013 120.200 0.108 0.000 2.265 48 E HA 0.150 4.498 4.350 -0.003 0.000 0.262 48 E C -1.529 175.051 176.600 -0.033 0.000 0.889 48 E CA -0.676 55.776 56.400 0.086 0.000 0.789 48 E CB 1.666 31.410 29.700 0.074 0.000 1.221 48 E HN 0.417 nan 8.360 nan 0.000 0.414 49 Y N 5.176 125.281 120.300 -0.326 0.000 2.442 49 Y HA 0.261 4.808 4.550 -0.004 0.000 0.330 49 Y C -0.393 175.280 175.900 -0.378 0.000 1.129 49 Y CA -0.076 57.578 58.100 -0.744 0.000 1.365 49 Y CB 0.466 38.400 38.460 -0.876 0.000 1.233 49 Y HN 0.534 nan 8.280 nan 0.000 0.529 50 I N 2.879 122.836 120.570 -1.022 0.000 2.418 50 I HA 0.437 4.605 4.170 -0.003 0.000 0.287 50 I C 0.020 175.616 176.117 -0.870 0.000 1.008 50 I CA 0.148 61.044 61.300 -0.674 0.000 1.104 50 I CB 2.104 39.870 38.000 -0.389 0.000 1.264 50 I HN 0.568 nan 8.210 nan 0.000 0.438 51 S N 2.961 118.371 115.700 -0.482 0.000 2.425 51 S HA -0.083 4.385 4.470 -0.003 0.000 0.225 51 S C 1.735 176.225 174.600 -0.183 0.000 1.024 51 S CA 1.090 59.136 58.200 -0.257 0.000 0.951 51 S CB -0.222 62.972 63.200 -0.009 0.000 0.796 51 S HN 0.838 nan 8.310 nan 0.000 0.498 52 S N 1.170 116.768 115.700 -0.169 0.000 2.423 52 S HA -0.076 4.393 4.470 -0.003 0.000 0.238 52 S C 1.519 176.044 174.600 -0.127 0.000 1.028 52 S CA 1.380 59.505 58.200 -0.124 0.000 1.000 52 S CB -0.124 63.005 63.200 -0.117 0.000 0.797 52 S HN 0.479 nan 8.310 nan 0.000 0.487 53 S N -0.515 115.081 115.700 -0.173 0.000 3.051 53 S HA 0.302 4.770 4.470 -0.003 0.000 0.250 53 S C -0.346 174.148 174.600 -0.176 0.000 0.906 53 S CA -0.421 57.689 58.200 -0.151 0.000 1.234 53 S CB -0.568 62.544 63.200 -0.147 0.000 1.175 53 S HN 0.509 nan 8.310 nan 0.000 0.635 54 N N 0.318 118.871 118.700 -0.245 0.000 6.481 54 N HA 0.043 4.782 4.740 -0.003 0.000 0.407 54 N C 0.093 175.395 175.510 -0.346 0.000 0.969 54 N CA 1.808 54.692 53.050 -0.276 0.000 1.867 54 N CB -1.155 37.294 38.487 -0.064 0.000 0.742 54 N HN 1.061 nan 8.380 nan 0.000 0.489 55 G N -1.606 107.070 108.800 -0.207 0.000 2.806 55 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.236 55 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.236 55 G C -0.816 173.946 174.900 -0.229 0.000 1.387 55 G CA 0.109 45.217 45.100 0.014 0.000 0.884 55 G HN 0.612 nan 8.290 nan 0.000 0.560 56 F N -0.134 119.833 119.950 0.027 0.000 2.538 56 F HA 0.736 5.260 4.527 -0.004 0.000 0.325 56 F C 1.114 177.002 175.800 0.146 0.000 1.066 56 F CA -0.850 57.174 58.000 0.040 0.000 0.946 56 F CB 1.990 41.006 39.000 0.028 0.000 1.199 56 F HN 0.388 nan 8.300 nan 0.000 0.473 57 R N 1.585 122.236 120.500 0.251 0.000 2.637 57 R HA 0.529 4.867 4.340 -0.003 0.000 0.291 57 R C -1.733 174.795 176.300 0.380 0.000 0.963 57 R CA -0.844 55.478 56.100 0.370 0.000 0.901 57 R CB 1.882 32.261 30.300 0.132 0.000 1.160 57 R HN 0.511 nan 8.270 nan 0.000 0.457 58 F N 0.911 121.146 119.950 0.475 0.000 2.458 58 F HA 0.341 4.866 4.527 -0.002 0.000 0.336 58 F C 0.465 176.572 175.800 0.511 0.000 1.114 58 F CA -0.597 57.672 58.000 0.448 0.000 0.987 58 F CB 2.076 41.279 39.000 0.338 0.000 1.130 58 F HN 0.437 nan 8.300 nan 0.000 0.458 59 S N 2.294 118.357 115.700 0.605 0.000 2.548 59 S HA 0.387 4.855 4.470 -0.003 0.000 0.286 59 S C -1.079 173.676 174.600 0.259 0.000 1.098 59 S CA -1.141 57.277 58.200 0.363 0.000 0.930 59 S CB 1.839 65.099 63.200 0.100 0.000 1.070 59 S HN 0.649 nan 8.310 nan 0.000 0.480 60 N N 0.988 119.628 118.700 -0.100 0.000 2.514 60 N HA 0.111 4.850 4.740 -0.003 0.000 0.277 60 N C 1.454 176.766 175.510 -0.330 0.000 1.126 60 N CA -0.068 52.624 53.050 -0.598 0.000 0.978 60 N CB 1.640 39.667 38.487 -0.766 0.000 1.106 60 N HN 0.706 nan 8.380 nan 0.000 0.461 61 V N 2.319 122.040 119.914 -0.320 0.000 2.548 61 V HA 0.005 4.123 4.120 -0.003 0.000 0.249 61 V C 1.878 177.881 176.094 -0.151 0.000 1.055 61 V CA 1.720 63.917 62.300 -0.171 0.000 1.065 61 V CB -0.900 30.852 31.823 -0.119 0.000 0.681 61 V HN 0.664 nan 8.190 nan 0.000 0.462 62 A N 0.053 122.767 122.820 -0.177 0.000 2.209 62 A HA 0.109 4.427 4.320 -0.003 0.000 0.212 62 A C 1.291 178.816 177.584 -0.098 0.000 1.158 62 A CA 1.200 53.171 52.037 -0.109 0.000 0.742 62 A CB -0.447 18.506 19.000 -0.078 0.000 0.790 62 A HN 0.730 nan 8.150 nan 0.000 0.472 63 E N 0.043 120.149 120.200 -0.157 0.000 3.011 63 E HA 0.213 4.561 4.350 -0.003 0.000 0.315 63 E C -2.859 173.624 176.600 -0.195 0.000 1.176 63 E CA -1.751 54.550 56.400 -0.165 0.000 0.819 63 E CB 1.553 31.118 29.700 -0.225 0.000 1.508 63 E HN 0.223 nan 8.360 nan 0.000 0.381 64 P HA 0.204 nan 4.420 nan 0.000 0.274 64 P C -0.187 176.990 177.300 -0.206 0.000 1.256 64 P CA 0.078 63.077 63.100 -0.168 0.000 0.795 64 P CB 0.730 32.367 31.700 -0.104 0.000 1.038 65 N N -2.547 115.990 118.700 -0.272 0.000 2.941 65 N HA -0.117 4.621 4.740 -0.003 0.000 0.201 65 N C -0.159 175.100 175.510 -0.419 0.000 0.944 65 N CA 1.336 54.227 53.050 -0.265 0.000 1.027 65 N CB -1.160 37.244 38.487 -0.138 0.000 0.992 65 N HN 0.678 nan 8.380 nan 0.000 0.585 66 K N -0.278 119.804 120.400 -0.529 0.000 2.422 66 K HA 0.603 4.921 4.320 -0.003 0.000 0.251 66 K C -1.332 174.934 176.600 -0.557 0.000 0.933 66 K CA -0.706 55.281 56.287 -0.501 0.000 0.798 66 K CB 1.591 33.926 32.500 -0.274 0.000 1.238 66 K HN -0.062 nan 8.250 nan 0.000 0.428 67 Y N 1.126 121.421 120.300 -0.008 0.000 2.487 67 Y HA 0.359 4.907 4.550 -0.003 0.000 0.337 67 Y C 0.190 176.133 175.900 0.072 0.000 1.076 67 Y CA -1.303 56.855 58.100 0.095 0.000 1.115 67 Y CB 1.412 39.942 38.460 0.116 0.000 1.235 67 Y HN 0.325 nan 8.280 nan 0.000 0.468 68 L N 2.843 124.303 121.223 0.396 0.000 2.477 68 L HA 0.460 4.798 4.340 -0.003 0.000 0.272 68 L C 0.163 177.313 176.870 0.466 0.000 1.157 68 L CA 0.090 55.086 54.840 0.261 0.000 0.889 68 L CB -0.099 42.027 42.059 0.111 0.000 1.158 68 L HN 0.829 nan 8.230 nan 0.000 0.473 69 A N 3.828 126.783 122.820 0.225 0.000 2.569 69 A HA 0.747 5.065 4.320 -0.003 0.000 0.290 69 A C -1.475 176.393 177.584 0.474 0.000 1.136 69 A CA -0.559 51.663 52.037 0.307 0.000 0.710 69 A CB 1.511 20.472 19.000 -0.065 0.000 1.303 69 A HN 0.596 nan 8.150 nan 0.000 0.413 70 Y N 0.568 121.163 120.300 0.492 0.000 2.446 70 Y HA 0.678 5.226 4.550 -0.003 0.000 0.338 70 Y C 0.050 176.194 175.900 0.407 0.000 1.055 70 Y CA -0.871 57.514 58.100 0.474 0.000 1.101 70 Y CB 0.977 39.692 38.460 0.425 0.000 1.221 70 Y HN 0.874 nan 8.280 nan 0.000 0.460 71 N N 1.224 120.150 118.700 0.377 0.000 2.563 71 N HA 0.178 4.916 4.740 -0.003 0.000 0.288 71 N C -0.596 174.971 175.510 0.095 0.000 1.246 71 N CA -0.650 52.412 53.050 0.020 0.000 0.946 71 N CB 0.982 39.179 38.487 -0.483 0.000 1.213 71 N HN 0.632 nan 8.380 nan 0.000 0.578 72 D N -0.565 119.762 120.400 -0.121 0.000 2.265 72 D HA -0.143 4.495 4.640 -0.003 0.000 0.208 72 D C 0.817 177.215 176.300 0.163 0.000 0.977 72 D CA 1.418 55.402 54.000 -0.027 0.000 0.871 72 D CB -0.229 40.486 40.800 -0.142 0.000 0.925 72 D HN 0.548 nan 8.370 nan 0.000 0.485 73 Y N -0.888 119.498 120.300 0.143 0.000 2.466 73 Y HA 0.224 4.772 4.550 -0.003 0.000 0.272 73 Y C 1.851 177.947 175.900 0.327 0.000 1.169 73 Y CA -0.238 57.990 58.100 0.213 0.000 1.285 73 Y CB 0.614 39.176 38.460 0.170 0.000 1.078 73 Y HN -0.020 nan 8.280 nan 0.000 0.523 74 G N 0.566 109.616 108.800 0.416 0.000 2.143 74 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.248 74 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.248 74 G C -0.278 174.789 174.900 0.278 0.000 0.991 74 G CA -0.339 44.949 45.100 0.314 0.000 0.689 74 G HN 0.206 nan 8.290 nan 0.000 0.522 75 F N -0.101 119.962 119.950 0.189 0.000 2.384 75 F HA 0.667 5.192 4.527 -0.004 0.000 0.338 75 F C 0.984 176.916 175.800 0.220 0.000 1.103 75 F CA -1.251 56.839 58.000 0.149 0.000 1.157 75 F CB 0.850 39.918 39.000 0.113 0.000 1.167 75 F HN -0.060 nan 8.300 nan 0.000 0.529 76 I N 4.570 125.279 120.570 0.232 0.000 2.529 76 I HA 0.155 4.323 4.170 -0.003 0.000 0.284 76 I C -0.380 175.910 176.117 0.289 0.000 1.082 76 I CA -0.102 61.280 61.300 0.137 0.000 1.406 76 I CB -0.040 37.680 38.000 -0.468 0.000 1.405 76 I HN 0.459 nan 8.210 nan 0.000 0.548 77 Y N 4.578 124.925 120.300 0.079 0.000 2.670 77 Y HA 0.648 5.197 4.550 -0.002 0.000 0.334 77 Y C -1.717 174.248 175.900 0.108 0.000 1.185 77 Y CA -1.762 56.407 58.100 0.114 0.000 1.053 77 Y CB 0.705 39.246 38.460 0.135 0.000 1.298 77 Y HN 0.273 nan 8.280 nan 0.000 0.459 78 L N 2.966 124.149 121.223 -0.067 0.000 2.281 78 L HA 0.536 4.874 4.340 -0.003 0.000 0.285 78 L C 0.005 176.659 176.870 -0.359 0.000 1.074 78 L CA -0.262 54.430 54.840 -0.246 0.000 0.817 78 L CB 1.271 43.103 42.059 -0.379 0.000 1.168 78 L HN 0.807 nan 8.230 nan 0.000 0.434 79 S N 1.737 117.199 115.700 -0.397 0.000 2.548 79 S HA 0.512 4.980 4.470 -0.003 0.000 0.286 79 S C -0.483 174.069 174.600 -0.080 0.000 1.098 79 S CA -0.692 57.347 58.200 -0.268 0.000 0.930 79 S CB 1.762 64.690 63.200 -0.453 0.000 1.070 79 S HN 0.587 nan 8.310 nan 0.000 0.480 80 S N 3.027 118.717 115.700 -0.018 0.000 2.411 80 S HA 0.554 5.022 4.470 -0.003 0.000 0.294 80 S C 0.451 175.087 174.600 0.060 0.000 1.115 80 S CA -0.597 57.618 58.200 0.026 0.000 1.071 80 S CB 0.590 63.793 63.200 0.005 0.000 0.967 80 S HN 0.811 nan 8.310 nan 0.000 0.488 81 S N 2.611 118.373 115.700 0.102 0.000 2.495 81 S HA 0.654 5.122 4.470 -0.003 0.000 0.273 81 S C 0.660 175.270 174.600 0.017 0.000 1.156 81 S CA -0.230 58.005 58.200 0.058 0.000 1.032 81 S CB 0.861 64.106 63.200 0.074 0.000 1.160 81 S HN 0.680 nan 8.310 nan 0.000 0.489 82 S N -0.438 115.247 115.700 -0.025 0.000 2.560 82 S HA 0.168 4.636 4.470 -0.003 0.000 0.281 82 S C 0.880 175.432 174.600 -0.080 0.000 1.075 82 S CA 0.183 58.357 58.200 -0.045 0.000 1.295 82 S CB -0.362 62.814 63.200 -0.039 0.000 1.156 82 S HN 0.822 nan 8.310 nan 0.000 0.627 83 N N 1.071 119.700 118.700 -0.118 0.000 2.529 83 N HA 0.139 4.877 4.740 -0.003 0.000 0.231 83 N C -0.129 175.267 175.510 -0.190 0.000 1.072 83 N CA 0.500 53.474 53.050 -0.127 0.000 0.854 83 N CB -0.719 37.678 38.487 -0.149 0.000 1.465 83 N HN 0.338 nan 8.380 nan 0.000 0.452 84 N N 0.135 118.671 118.700 -0.273 0.000 2.727 84 N HA -0.146 4.592 4.740 -0.003 0.000 0.249 84 N C -0.546 174.746 175.510 -0.364 0.000 1.048 84 N CA 0.569 53.353 53.050 -0.443 0.000 0.714 84 N CB -0.876 37.077 38.487 -0.891 0.000 0.959 84 N HN 0.320 nan 8.380 nan 0.000 0.544 85 S N -0.722 114.793 115.700 -0.309 0.000 2.578 85 S HA 0.213 4.681 4.470 -0.003 0.000 0.228 85 S C 0.439 174.809 174.600 -0.383 0.000 1.022 85 S CA -0.295 57.803 58.200 -0.171 0.000 0.967 85 S CB 0.886 64.035 63.200 -0.085 0.000 0.914 85 S HN 0.233 nan 8.310 nan 0.000 0.515 86 L N 2.114 123.003 121.223 -0.556 0.000 2.292 86 L HA 0.439 4.778 4.340 -0.003 0.000 0.284 86 L C -1.107 175.391 176.870 -0.620 0.000 1.065 86 L CA -0.330 54.259 54.840 -0.418 0.000 0.806 86 L CB 0.734 42.642 42.059 -0.252 0.000 1.175 86 L HN 0.333 nan 8.230 nan 0.000 0.431 87 W N 2.471 123.890 121.300 0.199 0.000 2.915 87 W HA 0.350 5.008 4.660 -0.004 0.000 0.337 87 W C -0.114 176.516 176.519 0.185 0.000 1.102 87 W CA -0.567 56.873 57.345 0.159 0.000 1.224 87 W CB 1.342 30.879 29.460 0.127 0.000 1.416 87 W HN 0.369 nan 8.180 nan 0.000 0.503 88 N N 3.103 121.996 118.700 0.322 0.000 2.707 88 N HA 0.339 5.077 4.740 -0.003 0.000 0.235 88 N C -2.629 172.929 175.510 0.081 0.000 1.028 88 N CA -1.707 51.480 53.050 0.229 0.000 0.906 88 N CB 1.275 39.869 38.487 0.177 0.000 1.131 88 N HN -0.056 nan 8.380 nan 0.000 0.509 89 P HA 0.155 nan 4.420 nan 0.000 0.269 89 P C -0.446 176.908 177.300 0.090 0.000 1.252 89 P CA 0.178 63.209 63.100 -0.115 0.000 0.780 89 P CB 0.430 31.849 31.700 -0.468 0.000 0.829 90 I N 3.708 124.345 120.570 0.112 0.000 2.301 90 I HA 0.180 4.348 4.170 -0.003 0.000 0.292 90 I C 1.059 177.199 176.117 0.037 0.000 1.046 90 I CA -0.595 60.758 61.300 0.088 0.000 1.282 90 I CB 0.486 38.508 38.000 0.036 0.000 1.409 90 I HN 0.180 nan 8.210 nan 0.000 0.484 91 K N 7.037 127.428 120.400 -0.015 0.000 2.322 91 K HA 0.256 4.574 4.320 -0.003 0.000 0.283 91 K C 0.700 177.151 176.600 -0.247 0.000 1.042 91 K CA -0.049 56.016 56.287 -0.371 0.000 0.958 91 K CB 0.721 33.083 32.500 -0.231 0.000 0.984 91 K HN 0.743 nan 8.250 nan 0.000 0.473 92 I N 0.297 120.673 120.570 -0.322 0.000 4.442 92 I HA 0.427 4.596 4.170 -0.003 0.000 0.331 92 I C -0.086 175.924 176.117 -0.178 0.000 1.364 92 I CA -0.484 60.705 61.300 -0.186 0.000 1.207 92 I CB 1.176 39.092 38.000 -0.140 0.000 1.298 92 I HN 0.462 nan 8.210 nan 0.000 0.463 93 A N 0.869 123.545 122.820 -0.241 0.000 2.493 93 A HA 0.481 4.799 4.320 -0.003 0.000 0.300 93 A C 0.422 177.891 177.584 -0.192 0.000 1.152 93 A CA -0.168 51.764 52.037 -0.175 0.000 0.643 93 A CB 0.145 19.064 19.000 -0.135 0.000 1.316 93 A HN 0.210 nan 8.150 nan 0.000 0.469 94 I N -0.078 120.423 120.570 -0.114 0.000 2.145 94 I HA -0.239 3.929 4.170 -0.003 0.000 0.244 94 I C 1.030 177.126 176.117 -0.035 0.000 1.075 94 I CA 2.735 63.995 61.300 -0.067 0.000 1.332 94 I CB 0.026 38.007 38.000 -0.032 0.000 1.033 94 I HN 0.760 nan 8.210 nan 0.000 0.410 95 N N -0.025 118.661 118.700 -0.024 0.000 2.451 95 N HA 0.144 4.883 4.740 -0.003 0.000 0.271 95 N C -1.018 174.536 175.510 0.073 0.000 1.410 95 N CA -0.364 52.752 53.050 0.109 0.000 0.884 95 N CB 0.476 39.075 38.487 0.187 0.000 1.332 95 N HN 0.092 nan 8.380 nan 0.000 0.498 96 S N 0.537 116.090 115.700 -0.244 0.000 2.472 96 S HA 0.614 5.083 4.470 -0.003 0.000 0.303 96 S C -1.373 172.915 174.600 -0.520 0.000 1.099 96 S CA -0.349 57.731 58.200 -0.200 0.000 1.077 96 S CB 0.926 64.028 63.200 -0.163 0.000 1.031 96 S HN 0.289 nan 8.310 nan 0.000 0.487 97 Y N 1.143 121.392 120.300 -0.086 0.000 2.504 97 Y HA 0.468 5.017 4.550 -0.003 0.000 0.344 97 Y C -0.367 175.454 175.900 -0.131 0.000 1.023 97 Y CA -1.182 56.848 58.100 -0.116 0.000 1.020 97 Y CB 1.042 39.403 38.460 -0.165 0.000 1.282 97 Y HN 0.401 nan 8.280 nan 0.000 0.454 98 I N 4.780 125.356 120.570 0.009 0.000 2.325 98 I HA 0.202 4.371 4.170 -0.003 0.000 0.291 98 I C -0.391 175.663 176.117 -0.106 0.000 1.019 98 I CA -0.554 60.719 61.300 -0.045 0.000 1.302 98 I CB 0.866 38.846 38.000 -0.033 0.000 1.401 98 I HN 0.474 nan 8.210 nan 0.000 0.485 99 I N 5.992 126.395 120.570 -0.278 0.000 2.281 99 I HA 0.172 4.340 4.170 -0.003 0.000 0.293 99 I C 0.276 176.214 176.117 -0.299 0.000 1.085 99 I CA -0.122 60.845 61.300 -0.556 0.000 1.257 99 I CB 0.415 37.465 38.000 -1.584 0.000 1.430 99 I HN 0.466 nan 8.210 nan 0.000 0.489 100 C N 4.685 123.967 119.300 -0.029 0.000 2.401 100 C HA 0.336 4.794 4.460 -0.003 0.000 0.365 100 C C 1.253 176.446 174.990 0.339 0.000 1.250 100 C CA -0.213 58.886 59.018 0.135 0.000 2.131 100 C CB 1.014 28.805 27.740 0.087 0.000 2.445 100 C HN 0.714 nan 8.230 nan 0.000 0.550 101 T N 4.530 119.304 114.554 0.367 0.000 2.928 101 T HA 0.286 4.634 4.350 -0.003 0.000 0.305 101 T C -0.159 174.587 174.700 0.076 0.000 1.035 101 T CA 0.236 62.454 62.100 0.197 0.000 1.145 101 T CB -0.099 68.848 68.868 0.132 0.000 0.963 101 T HN 0.526 nan 8.240 nan 0.000 0.545 102 L N 1.656 122.866 121.223 -0.022 0.000 2.295 102 L HA 0.858 5.196 4.340 -0.003 0.000 0.285 102 L C 0.605 177.450 176.870 -0.041 0.000 1.035 102 L CA -0.255 54.578 54.840 -0.013 0.000 0.806 102 L CB 1.687 43.742 42.059 -0.007 0.000 1.214 102 L HN 0.566 nan 8.230 nan 0.000 0.426 103 S N 2.543 118.233 115.700 -0.017 0.000 5.461 103 S HA 0.554 5.022 4.470 -0.003 0.000 0.132 103 S C -0.844 173.748 174.600 -0.013 0.000 1.056 103 S CA 0.192 58.379 58.200 -0.022 0.000 1.361 103 S CB 0.014 63.199 63.200 -0.025 0.000 2.077 103 S HN 0.637 nan 8.310 nan 0.000 0.692 104 I N 1.581 122.150 120.570 -0.002 0.000 3.004 104 I HA 0.563 4.732 4.170 -0.003 0.000 0.305 104 I C -1.016 175.110 176.117 0.015 0.000 1.312 104 I CA -0.813 60.489 61.300 0.003 0.000 0.992 104 I CB 2.135 40.134 38.000 -0.002 0.000 1.282 104 I HN 0.350 nan 8.210 nan 0.000 0.449 105 V N 3.761 123.685 119.914 0.016 0.000 2.785 105 V HA 0.553 4.671 4.120 -0.003 0.000 0.300 105 V C 0.686 176.797 176.094 0.027 0.000 1.062 105 V CA 0.456 62.769 62.300 0.022 0.000 1.029 105 V CB 1.270 33.105 31.823 0.019 0.000 1.024 105 V HN 1.139 nan 8.190 nan 0.000 0.477 106 N N 1.338 120.058 118.700 0.033 0.000 2.946 106 N HA -0.200 4.538 4.740 -0.003 0.000 0.223 106 N C -0.065 175.475 175.510 0.049 0.000 0.850 106 N CA 1.744 54.817 53.050 0.039 0.000 1.057 106 N CB -1.232 37.275 38.487 0.032 0.000 1.020 106 N HN 0.947 nan 8.380 nan 0.000 0.616 107 V N 0.324 120.268 119.914 0.049 0.000 3.441 107 V HA 0.396 4.514 4.120 -0.003 0.000 0.300 107 V C 0.551 176.694 176.094 0.081 0.000 1.062 107 V CA 0.269 62.608 62.300 0.065 0.000 1.064 107 V CB 1.092 32.947 31.823 0.053 0.000 1.197 107 V HN 0.336 nan 8.190 nan 0.000 0.451 108 T N 2.896 117.517 114.554 0.112 0.000 2.901 108 T HA 0.170 4.518 4.350 -0.003 0.000 0.301 108 T C -0.502 174.266 174.700 0.113 0.000 1.012 108 T CA -0.347 61.806 62.100 0.089 0.000 1.135 108 T CB 0.083 69.005 68.868 0.090 0.000 0.936 108 T HN 0.682 nan 8.240 nan 0.000 0.539 109 D N 1.543 121.939 120.400 -0.007 0.000 2.382 109 D HA 0.193 4.831 4.640 -0.003 0.000 0.245 109 D C -0.443 175.844 176.300 -0.023 0.000 1.120 109 D CA 0.402 54.411 54.000 0.015 0.000 0.890 109 D CB 0.538 41.310 40.800 -0.047 0.000 1.201 109 D HN 0.502 nan 8.370 nan 0.000 0.433 110 Y N -0.245 120.001 120.300 -0.089 0.000 2.485 110 Y HA 0.557 5.105 4.550 -0.003 0.000 0.345 110 Y C 0.261 176.173 175.900 0.019 0.000 0.998 110 Y CA -0.783 57.276 58.100 -0.069 0.000 1.059 110 Y CB 2.047 40.455 38.460 -0.087 0.000 1.234 110 Y HN 0.446 nan 8.280 nan 0.000 0.461 111 A N 1.345 124.238 122.820 0.122 0.000 2.594 111 A HA 0.591 4.910 4.320 -0.003 0.000 0.291 111 A C -2.105 175.620 177.584 0.235 0.000 1.105 111 A CA -0.839 51.286 52.037 0.146 0.000 0.694 111 A CB 0.697 19.710 19.000 0.021 0.000 1.291 111 A HN 0.649 nan 8.150 nan 0.000 0.410 112 W N 1.304 122.552 121.300 -0.088 0.000 2.295 112 W HA 0.442 5.100 4.660 -0.004 0.000 0.335 112 W C -0.008 176.464 176.519 -0.079 0.000 1.351 112 W CA 0.321 57.575 57.345 -0.151 0.000 1.273 112 W CB 0.098 29.380 29.460 -0.297 0.000 1.214 112 W HN 0.517 nan 8.180 nan 0.000 0.563 113 T N 4.681 119.320 114.554 0.142 0.000 2.879 113 T HA 0.422 4.770 4.350 -0.003 0.000 0.290 113 T C -1.079 173.671 174.700 0.083 0.000 0.993 113 T CA -0.574 61.583 62.100 0.094 0.000 0.975 113 T CB 1.614 70.514 68.868 0.054 0.000 0.981 113 T HN 0.164 nan 8.240 nan 0.000 0.439 114 I N 3.960 124.591 120.570 0.102 0.000 2.405 114 I HA 0.421 4.589 4.170 -0.003 0.000 0.280 114 I C -0.800 175.322 176.117 0.009 0.000 1.027 114 I CA -1.119 60.230 61.300 0.082 0.000 1.161 114 I CB 0.234 38.282 38.000 0.079 0.000 1.300 114 I HN 0.656 nan 8.210 nan 0.000 0.463 115 Y N 7.607 127.844 120.300 -0.106 0.000 2.497 115 Y HA 0.277 4.825 4.550 -0.003 0.000 0.334 115 Y C 0.209 175.925 175.900 -0.306 0.000 1.199 115 Y CA 0.356 58.361 58.100 -0.158 0.000 1.425 115 Y CB 0.461 38.850 38.460 -0.118 0.000 1.291 115 Y HN 0.689 nan 8.280 nan 0.000 0.562 116 D N 3.376 123.278 120.400 -0.830 0.000 2.575 116 D HA 0.208 4.847 4.640 -0.003 0.000 0.236 116 D C -1.631 174.363 176.300 -0.509 0.000 1.075 116 D CA -0.900 52.670 54.000 -0.717 0.000 0.860 116 D CB 1.386 41.448 40.800 -1.230 0.000 1.475 116 D HN 0.584 nan 8.370 nan 0.000 0.474 117 N N 1.210 119.774 118.700 -0.227 0.000 2.546 117 N HA 0.172 4.910 4.740 -0.003 0.000 0.238 117 N C -0.260 175.179 175.510 -0.118 0.000 0.984 117 N CA -0.482 52.509 53.050 -0.099 0.000 0.935 117 N CB 0.482 38.977 38.487 0.014 0.000 1.122 117 N HN 0.487 nan 8.380 nan 0.000 0.510 118 N N 2.912 121.540 118.700 -0.120 0.000 2.699 118 N HA -0.315 4.423 4.740 -0.003 0.000 0.256 118 N C -0.770 174.696 175.510 -0.073 0.000 0.993 118 N CA 0.676 53.681 53.050 -0.076 0.000 0.759 118 N CB -0.763 37.701 38.487 -0.037 0.000 0.906 118 N HN 0.868 nan 8.380 nan 0.000 0.541 119 N N -2.062 116.556 118.700 -0.136 0.000 2.965 119 N HA -0.225 4.513 4.740 -0.003 0.000 0.232 119 N C -0.731 174.687 175.510 -0.152 0.000 0.913 119 N CA 0.848 53.852 53.050 -0.077 0.000 0.981 119 N CB -0.747 37.810 38.487 0.117 0.000 1.077 119 N HN 0.500 nan 8.380 nan 0.000 0.589 120 N N 1.477 120.071 118.700 -0.177 0.000 2.414 120 N HA 0.297 5.035 4.740 -0.003 0.000 0.256 120 N C 0.462 175.862 175.510 -0.182 0.000 1.029 120 N CA -0.243 52.731 53.050 -0.126 0.000 0.948 120 N CB 0.574 39.023 38.487 -0.062 0.000 1.102 120 N HN 0.413 nan 8.380 nan 0.000 0.496 121 I N -0.316 120.164 120.570 -0.149 0.000 3.974 121 I HA 0.267 4.435 4.170 -0.003 0.000 0.334 121 I C -0.034 176.086 176.117 0.005 0.000 1.437 121 I CA -0.460 60.764 61.300 -0.126 0.000 1.113 121 I CB -0.013 37.864 38.000 -0.205 0.000 1.063 121 I HN 0.079 nan 8.210 nan 0.000 0.400 122 T N 3.001 117.566 114.554 0.017 0.000 2.866 122 T HA -0.032 4.316 4.350 -0.003 0.000 0.293 122 T C 0.448 175.185 174.700 0.061 0.000 1.005 122 T CA 0.796 62.928 62.100 0.054 0.000 1.162 122 T CB 0.047 68.938 68.868 0.038 0.000 0.968 122 T HN 0.489 nan 8.240 nan 0.000 0.530 123 D N 0.687 121.138 120.400 0.085 0.000 3.028 123 D HA -0.131 4.507 4.640 -0.003 0.000 0.207 123 D C 0.252 176.604 176.300 0.086 0.000 1.100 123 D CA 0.962 55.009 54.000 0.079 0.000 0.995 123 D CB -0.444 40.389 40.800 0.056 0.000 1.108 123 D HN 0.576 nan 8.370 nan 0.000 0.421 124 Q N 0.591 120.450 119.800 0.097 0.000 2.314 124 Q HA 0.329 4.667 4.340 -0.003 0.000 0.258 124 Q C -1.877 174.188 176.000 0.108 0.000 0.954 124 Q CA -0.840 55.015 55.803 0.088 0.000 0.890 124 Q CB 1.035 29.820 28.738 0.079 0.000 1.210 124 Q HN 0.243 nan 8.270 nan 0.000 0.410 125 P HA 0.337 nan 4.420 nan 0.000 0.280 125 P C -0.318 176.963 177.300 -0.032 0.000 1.272 125 P CA -0.534 62.584 63.100 0.030 0.000 0.819 125 P CB 1.015 32.709 31.700 -0.009 0.000 1.122 126 I N 0.871 121.394 120.570 -0.079 0.000 2.371 126 I HA 0.233 4.402 4.170 -0.003 0.000 0.290 126 I C 0.442 176.429 176.117 -0.217 0.000 1.028 126 I CA -0.453 60.761 61.300 -0.143 0.000 1.345 126 I CB 0.263 38.057 38.000 -0.344 0.000 1.407 126 I HN 0.072 nan 8.210 nan 0.000 0.501 127 L N 6.085 127.208 121.223 -0.167 0.000 2.322 127 L HA 0.426 4.765 4.340 -0.003 0.000 0.269 127 L C 0.227 177.092 176.870 -0.007 0.000 1.012 127 L CA -0.700 54.050 54.840 -0.150 0.000 0.815 127 L CB 1.503 43.453 42.059 -0.183 0.000 1.295 127 L HN 0.582 nan 8.230 nan 0.000 0.438 128 N N 2.395 121.143 118.700 0.079 0.000 2.437 128 N HA 0.500 5.238 4.740 -0.003 0.000 0.243 128 N C -1.447 174.207 175.510 0.241 0.000 1.041 128 N CA -0.259 52.908 53.050 0.195 0.000 0.940 128 N CB 0.617 39.185 38.487 0.135 0.000 1.133 128 N HN 0.421 nan 8.380 nan 0.000 0.506 129 L N 3.421 124.692 121.223 0.081 0.000 2.359 129 L HA 0.562 4.900 4.340 -0.003 0.000 0.256 129 L C -2.386 174.027 176.870 -0.760 0.000 1.026 129 L CA -2.325 52.374 54.840 -0.234 0.000 0.828 129 L CB 2.539 44.533 42.059 -0.109 0.000 1.406 129 L HN 0.380 nan 8.230 nan 0.000 0.413 130 P HA -0.012 nan 4.420 nan 0.000 0.265 130 P C -1.378 175.441 177.300 -0.802 0.000 1.187 130 P CA 0.131 62.553 63.100 -1.131 0.000 0.766 130 P CB 0.344 31.553 31.700 -0.818 0.000 0.820 131 N N 2.210 120.410 118.700 -0.833 0.000 2.258 131 N HA 0.289 5.027 4.740 -0.003 0.000 0.299 131 N C -0.852 174.245 175.510 -0.689 0.000 1.047 131 N CA -0.354 52.364 53.050 -0.553 0.000 0.814 131 N CB 0.904 39.245 38.487 -0.243 0.000 1.413 131 N HN 0.133 nan 8.380 nan 0.000 0.478 132 F N 0.489 120.414 119.950 -0.041 0.000 2.831 132 F HA 0.280 4.806 4.527 -0.003 0.000 0.334 132 F C 0.253 176.043 175.800 -0.017 0.000 1.071 132 F CA -0.357 57.628 58.000 -0.025 0.000 1.172 132 F CB 0.541 39.525 39.000 -0.027 0.000 1.054 132 F HN 0.410 nan 8.300 nan 0.000 0.572 133 D N 0.279 120.760 120.400 0.135 0.000 2.692 133 D HA 0.258 4.896 4.640 -0.003 0.000 0.303 133 D C -0.056 176.261 176.300 0.029 0.000 1.278 133 D CA -0.456 53.590 54.000 0.076 0.000 0.852 133 D CB 1.581 42.426 40.800 0.076 0.000 1.375 133 D HN 0.125 nan 8.370 nan 0.000 0.453 134 I N -2.862 117.715 120.570 0.010 0.000 3.914 134 I HA 0.285 4.453 4.170 -0.003 0.000 0.333 134 I C 0.862 176.965 176.117 -0.024 0.000 1.449 134 I CA -0.417 60.875 61.300 -0.013 0.000 1.135 134 I CB -0.255 37.732 38.000 -0.023 0.000 1.073 134 I HN 0.283 nan 8.210 nan 0.000 0.401 135 N N 1.698 120.391 118.700 -0.011 0.000 2.322 135 N HA -0.001 4.737 4.740 -0.003 0.000 0.181 135 N C 0.295 175.791 175.510 -0.023 0.000 1.088 135 N CA -0.184 52.854 53.050 -0.020 0.000 0.885 135 N CB 0.325 38.806 38.487 -0.010 0.000 1.013 135 N HN 0.500 nan 8.380 nan 0.000 0.472 136 N N 0.800 119.495 118.700 -0.007 0.000 2.406 136 N HA 0.021 4.759 4.740 -0.003 0.000 0.265 136 N C 0.626 176.127 175.510 -0.016 0.000 1.203 136 N CA -0.204 52.847 53.050 0.002 0.000 0.945 136 N CB 0.705 39.207 38.487 0.026 0.000 1.165 136 N HN -0.018 nan 8.380 nan 0.000 0.485 137 S N 2.954 118.636 115.700 -0.030 0.000 2.402 137 S HA -0.133 4.335 4.470 -0.003 0.000 0.233 137 S C 1.261 175.852 174.600 -0.014 0.000 1.030 137 S CA 0.855 58.998 58.200 -0.095 0.000 1.003 137 S CB -0.118 62.997 63.200 -0.141 0.000 0.813 137 S HN 0.695 nan 8.310 nan 0.000 0.477 138 N N 0.932 119.704 118.700 0.119 0.000 2.515 138 N HA -0.003 4.735 4.740 -0.003 0.000 0.185 138 N C 0.803 176.373 175.510 0.100 0.000 1.109 138 N CA 0.539 53.695 53.050 0.178 0.000 0.903 138 N CB 0.063 38.602 38.487 0.087 0.000 0.969 138 N HN 0.581 nan 8.380 nan 0.000 0.450 139 Q N 0.146 119.974 119.800 0.046 0.000 2.159 139 Q HA 0.341 4.679 4.340 -0.003 0.000 0.217 139 Q C -0.330 175.673 176.000 0.005 0.000 0.818 139 Q CA -0.024 55.800 55.803 0.035 0.000 1.008 139 Q CB 1.252 29.998 28.738 0.013 0.000 1.148 139 Q HN 0.226 nan 8.270 nan 0.000 0.491 140 I N 1.570 122.127 120.570 -0.021 0.000 2.378 140 I HA 0.309 4.477 4.170 -0.003 0.000 0.291 140 I C -0.919 175.174 176.117 -0.039 0.000 0.992 140 I CA -0.788 60.482 61.300 -0.049 0.000 1.154 140 I CB 1.204 39.146 38.000 -0.096 0.000 1.315 140 I HN -0.058 nan 8.210 nan 0.000 0.448 141 L N 6.791 128.017 121.223 0.006 0.000 2.354 141 L HA 0.491 4.829 4.340 -0.003 0.000 0.269 141 L C -0.307 176.613 176.870 0.084 0.000 1.005 141 L CA -0.503 54.366 54.840 0.047 0.000 0.819 141 L CB 1.725 43.838 42.059 0.089 0.000 1.311 141 L HN 0.394 nan 8.230 nan 0.000 0.423 142 K N 2.469 122.919 120.400 0.084 0.000 2.213 142 K HA 0.579 4.897 4.320 -0.003 0.000 0.270 142 K C -1.373 175.340 176.600 0.188 0.000 1.002 142 K CA -0.716 55.649 56.287 0.131 0.000 0.868 142 K CB 1.286 33.827 32.500 0.069 0.000 1.093 142 K HN 0.225 nan 8.250 nan 0.000 0.454 143 L N 3.807 125.167 121.223 0.228 0.000 2.277 143 L HA 0.227 4.565 4.340 -0.003 0.000 0.284 143 L C -0.332 176.739 176.870 0.335 0.000 1.028 143 L CA 0.035 54.985 54.840 0.183 0.000 0.835 143 L CB 1.134 43.089 42.059 -0.174 0.000 1.215 143 L HN 0.518 nan 8.230 nan 0.000 0.425 144 E N 3.475 123.915 120.200 0.401 0.000 2.109 144 E HA 0.250 4.599 4.350 -0.003 0.000 0.278 144 E C -0.495 176.312 176.600 0.344 0.000 0.954 144 E CA -0.693 55.918 56.400 0.351 0.000 0.779 144 E CB 1.660 31.548 29.700 0.314 0.000 1.093 144 E HN 0.289 nan 8.360 nan 0.000 0.401 145 K N 3.543 124.072 120.400 0.215 0.000 2.326 145 K HA 0.213 4.531 4.320 -0.003 0.000 0.275 145 K C -0.367 176.182 176.600 -0.085 0.000 1.018 145 K CA -0.085 56.122 56.287 -0.133 0.000 0.962 145 K CB 0.561 32.960 32.500 -0.169 0.000 0.953 145 K HN 0.413 nan 8.250 nan 0.000 0.475 146 L N 0.000 121.124 121.223 -0.164 0.000 2.949 146 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 146 L CA 0.000 54.791 54.840 -0.083 0.000 0.813 146 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502