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 3pl6_1_C DATA FIRST_RESID 2 DATA SEQUENCE ENVEQHPSTL SVQEGDSAVI KcTYSDSASN YFPWYKQELG KRPQLIIDIR DATA SEQUENCE SNVGEKKDQR IAVTLNKTAK HFSLHITETQ PEDSAVYFcA ASSFGNEKLT DATA SEQUENCE FGTGTRLTII PNIQNPDPAV YQLRDSKSSD KSVcLFTDFD SQTNVSQSKD DATA SEQUENCE SDVYITDKCV LDMRSMDFKS NSAVAWSNKS DFAcANAFNN S 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.640 176.600 0.067 0.000 1.382 2 E CA 0.000 56.434 56.400 0.057 0.000 0.976 2 E CB 0.000 29.742 29.700 0.070 0.000 0.812 3 N N 0.550 119.303 118.700 0.088 0.000 5.121 3 N HA 0.075 4.820 4.740 0.008 0.000 0.158 3 N C -2.075 173.517 175.510 0.136 0.000 1.033 3 N CA 0.057 53.164 53.050 0.095 0.000 1.122 3 N CB 1.490 40.026 38.487 0.082 0.000 1.541 3 N HN -0.031 nan 8.380 nan 0.000 0.993 4 V N 2.799 122.790 119.914 0.129 0.000 2.443 4 V HA 0.366 4.491 4.120 0.008 0.000 0.293 4 V C -0.040 176.109 176.094 0.091 0.000 1.021 4 V CA -0.620 61.780 62.300 0.166 0.000 0.848 4 V CB 1.473 33.405 31.823 0.183 0.000 0.998 4 V HN 0.607 nan 8.190 nan 0.000 0.424 5 E N 4.044 124.287 120.200 0.072 0.000 2.146 5 E HA 0.426 4.781 4.350 0.008 0.000 0.282 5 E C -0.613 175.918 176.600 -0.115 0.000 0.989 5 E CA -0.371 56.013 56.400 -0.027 0.000 0.799 5 E CB 1.198 30.919 29.700 0.035 0.000 1.088 5 E HN 0.733 nan 8.360 nan 0.000 0.397 6 Q N 4.120 123.776 119.800 -0.240 0.000 2.340 6 Q HA 0.290 4.635 4.340 0.008 0.000 0.268 6 Q C -1.481 174.271 176.000 -0.412 0.000 1.031 6 Q CA -0.755 54.918 55.803 -0.216 0.000 0.804 6 Q CB 1.180 29.875 28.738 -0.070 0.000 1.286 6 Q HN 0.600 nan 8.270 nan 0.000 0.448 7 H N 3.049 122.122 119.070 0.006 0.000 2.851 7 H HA 0.467 5.028 4.556 0.008 0.000 0.372 7 H C -2.558 172.759 175.328 -0.019 0.000 1.158 7 H CA -1.612 54.433 56.048 -0.005 0.000 1.159 7 H CB 2.151 31.901 29.762 -0.020 0.000 1.757 7 H HN 0.573 nan 8.280 nan 0.000 0.546 8 P HA 0.105 nan 4.420 nan 0.000 0.281 8 P C 0.539 177.885 177.300 0.077 0.000 1.264 8 P CA -0.470 62.702 63.100 0.120 0.000 0.824 8 P CB 1.496 33.225 31.700 0.049 0.000 1.092 9 S N -0.492 115.259 115.700 0.085 0.000 2.428 9 S HA 0.012 4.487 4.470 0.008 0.000 0.230 9 S C 0.906 175.524 174.600 0.029 0.000 1.014 9 S CA 0.861 59.090 58.200 0.049 0.000 0.957 9 S CB -1.092 62.144 63.200 0.060 0.000 0.784 9 S HN 0.768 nan 8.310 nan 0.000 0.499 10 T N -1.013 113.558 114.554 0.029 0.000 2.916 10 T HA 0.711 5.066 4.350 0.008 0.000 0.305 10 T C -1.151 173.555 174.700 0.009 0.000 1.119 10 T CA -0.865 61.246 62.100 0.018 0.000 1.008 10 T CB 1.822 70.701 68.868 0.018 0.000 1.129 10 T HN 0.202 nan 8.240 nan 0.000 0.480 11 L N 1.533 122.759 121.223 0.004 0.000 2.470 11 L HA 0.665 5.010 4.340 0.008 0.000 0.268 11 L C -0.867 175.998 176.870 -0.008 0.000 0.964 11 L CA -0.635 54.198 54.840 -0.011 0.000 0.839 11 L CB 2.387 44.428 42.059 -0.031 0.000 1.276 11 L HN 0.863 nan 8.230 nan 0.000 0.403 12 S N 2.825 118.518 115.700 -0.013 0.000 2.552 12 S HA 0.725 5.200 4.470 0.008 0.000 0.314 12 S C -0.957 173.632 174.600 -0.019 0.000 1.099 12 S CA -0.491 57.703 58.200 -0.010 0.000 1.070 12 S CB 1.564 64.762 63.200 -0.004 0.000 0.998 12 S HN 0.441 nan 8.310 nan 0.000 0.474 13 V N 3.255 123.156 119.914 -0.022 0.000 2.888 13 V HA 0.635 4.760 4.120 0.008 0.000 0.309 13 V C -1.009 175.071 176.094 -0.023 0.000 1.114 13 V CA -0.962 61.321 62.300 -0.028 0.000 0.940 13 V CB 2.007 33.805 31.823 -0.043 0.000 1.021 13 V HN 0.666 nan 8.190 nan 0.000 0.426 14 Q N 2.337 122.123 119.800 -0.023 0.000 2.337 14 Q HA 0.176 4.521 4.340 0.008 0.000 0.270 14 Q C 0.230 176.216 176.000 -0.024 0.000 1.002 14 Q CA 0.404 56.194 55.803 -0.021 0.000 0.888 14 Q CB 0.791 29.518 28.738 -0.019 0.000 1.222 14 Q HN 1.015 nan 8.270 nan 0.000 0.400 15 E N 0.204 120.389 120.200 -0.025 0.000 2.652 15 E HA 0.031 4.386 4.350 0.008 0.000 0.255 15 E C 0.664 177.249 176.600 -0.025 0.000 0.952 15 E CA 0.983 57.367 56.400 -0.026 0.000 0.947 15 E CB -0.018 29.664 29.700 -0.030 0.000 0.912 15 E HN 0.797 nan 8.360 nan 0.000 0.489 16 G N 4.201 112.986 108.800 -0.025 0.000 2.308 16 G HA2 -0.217 3.748 3.960 0.008 0.000 0.221 16 G HA3 -0.217 3.748 3.960 0.008 0.000 0.221 16 G C 0.080 174.964 174.900 -0.026 0.000 1.032 16 G CA 0.116 45.201 45.100 -0.024 0.000 0.623 16 G HN 0.636 nan 8.290 nan 0.000 0.506 17 D N 0.921 121.304 120.400 -0.028 0.000 2.414 17 D HA 0.621 5.266 4.640 0.008 0.000 0.251 17 D C 0.622 176.898 176.300 -0.039 0.000 1.252 17 D CA 0.416 54.398 54.000 -0.030 0.000 0.999 17 D CB 0.939 41.721 40.800 -0.030 0.000 1.093 17 D HN 0.227 nan 8.370 nan 0.000 0.515 18 S N -0.932 114.743 115.700 -0.042 0.000 2.651 18 S HA 0.760 5.235 4.470 0.008 0.000 0.291 18 S C -0.403 174.146 174.600 -0.085 0.000 1.141 18 S CA -0.736 57.431 58.200 -0.055 0.000 1.027 18 S CB 1.704 64.885 63.200 -0.032 0.000 1.043 18 S HN 0.524 nan 8.310 nan 0.000 0.530 19 A N 1.350 124.094 122.820 -0.128 0.000 2.414 19 A HA 0.815 5.140 4.320 0.008 0.000 0.306 19 A C -1.302 176.119 177.584 -0.271 0.000 1.054 19 A CA -0.629 51.303 52.037 -0.176 0.000 0.724 19 A CB 1.190 20.078 19.000 -0.188 0.000 1.267 19 A HN 0.594 nan 8.150 nan 0.000 0.418 20 V N 2.234 121.973 119.914 -0.291 0.000 2.638 20 V HA 0.521 4.646 4.120 0.008 0.000 0.306 20 V C -1.234 174.682 176.094 -0.298 0.000 1.052 20 V CA -0.299 61.748 62.300 -0.423 0.000 0.885 20 V CB 1.641 33.189 31.823 -0.459 0.000 0.999 20 V HN 0.728 nan 8.190 nan 0.000 0.424 21 I N 4.416 124.797 120.570 -0.315 0.000 2.436 21 I HA 0.503 4.678 4.170 0.008 0.000 0.289 21 I C -0.027 176.064 176.117 -0.044 0.000 1.010 21 I CA -0.361 60.864 61.300 -0.126 0.000 1.098 21 I CB 1.867 39.847 38.000 -0.032 0.000 1.266 21 I HN 0.484 nan 8.210 nan 0.000 0.434 22 K N 4.801 125.200 120.400 -0.001 0.000 2.207 22 K HA 0.819 5.144 4.320 0.008 0.000 0.255 22 K C -1.344 175.233 176.600 -0.038 0.000 0.941 22 K CA -0.598 55.681 56.287 -0.013 0.000 0.825 22 K CB 2.049 34.519 32.500 -0.050 0.000 1.119 22 K HN 0.502 nan 8.250 nan 0.000 0.430 23 c N 1.316 119.805 118.600 -0.184 0.000 2.797 23 c HA 0.755 5.330 4.570 0.008 0.000 0.306 23 c C 0.055 174.111 174.090 -0.057 0.000 1.207 23 c CA -0.507 55.635 56.329 -0.311 0.000 1.507 23 c CB 1.511 43.468 42.510 -0.922 0.000 2.028 23 c HN 0.963 nan 8.230 nan 0.000 0.475 24 T N 1.246 115.882 114.554 0.137 0.000 2.840 24 T HA 0.686 5.041 4.350 0.008 0.000 0.287 24 T C -0.745 174.132 174.700 0.296 0.000 0.991 24 T CA -0.356 61.909 62.100 0.275 0.000 0.964 24 T CB 0.509 69.530 68.868 0.255 0.000 0.954 24 T HN 0.715 nan 8.240 nan 0.000 0.438 25 Y N 1.415 121.889 120.300 0.289 0.000 2.453 25 Y HA 0.657 5.212 4.550 0.008 0.000 0.326 25 Y C 1.256 177.237 175.900 0.135 0.000 1.186 25 Y CA -0.871 57.368 58.100 0.232 0.000 1.200 25 Y CB 1.151 39.782 38.460 0.284 0.000 1.247 25 Y HN 0.404 nan 8.280 nan 0.000 0.482 26 S N -1.221 114.605 115.700 0.210 0.000 2.452 26 S HA 0.019 4.494 4.470 0.008 0.000 0.225 26 S C 0.121 174.799 174.600 0.130 0.000 1.057 26 S CA 0.461 58.715 58.200 0.091 0.000 0.949 26 S CB -0.230 63.023 63.200 0.088 0.000 0.836 26 S HN 0.723 nan 8.310 nan 0.000 0.518 27 D N 2.845 123.383 120.400 0.231 0.000 2.339 27 D HA 0.250 4.895 4.640 0.008 0.000 0.256 27 D C 1.119 177.597 176.300 0.296 0.000 1.214 27 D CA 0.222 54.340 54.000 0.197 0.000 0.877 27 D CB 1.401 42.285 40.800 0.139 0.000 1.111 27 D HN 0.343 nan 8.370 nan 0.000 0.478 28 S N 2.601 118.420 115.700 0.199 0.000 2.555 28 S HA -0.060 4.415 4.470 0.008 0.000 0.230 28 S C 1.721 176.434 174.600 0.189 0.000 0.978 28 S CA 0.450 58.787 58.200 0.229 0.000 0.934 28 S CB 0.066 63.335 63.200 0.114 0.000 0.766 28 S HN 0.441 nan 8.310 nan 0.000 0.533 29 A N 1.343 124.241 122.820 0.130 0.000 2.119 29 A HA 0.308 4.633 4.320 0.008 0.000 0.216 29 A C 1.291 178.897 177.584 0.037 0.000 1.152 29 A CA 0.067 52.149 52.037 0.074 0.000 0.708 29 A CB -0.556 18.477 19.000 0.054 0.000 0.805 29 A HN 0.439 nan 8.150 nan 0.000 0.460 30 S N 1.531 117.244 115.700 0.022 0.000 2.563 30 S HA 0.105 4.580 4.470 0.008 0.000 0.294 30 S C 1.121 175.547 174.600 -0.291 0.000 1.279 30 S CA 0.661 58.734 58.200 -0.210 0.000 1.069 30 S CB 0.196 63.198 63.200 -0.330 0.000 0.828 30 S HN 0.817 nan 8.310 nan 0.000 0.497 31 N N 1.360 119.774 118.700 -0.477 0.000 2.067 31 N HA 0.003 4.747 4.740 0.008 0.000 0.227 31 N C -0.791 174.433 175.510 -0.476 0.000 1.348 31 N CA -0.119 52.732 53.050 -0.331 0.000 0.879 31 N CB 0.149 38.606 38.487 -0.051 0.000 1.109 31 N HN 0.549 nan 8.380 nan 0.000 0.501 32 Y N 0.877 120.592 120.300 -0.975 0.000 2.361 32 Y HA 0.599 5.154 4.550 0.008 0.000 0.337 32 Y C -1.869 173.397 175.900 -1.058 0.000 0.965 32 Y CA -1.885 55.775 58.100 -0.733 0.000 1.091 32 Y CB 0.890 39.117 38.460 -0.389 0.000 1.182 32 Y HN -0.103 nan 8.280 nan 0.000 0.450 33 F N 8.188 127.667 119.950 -0.786 0.000 2.564 33 F HA 0.455 4.986 4.527 0.008 0.000 0.368 33 F C -2.564 172.839 175.800 -0.662 0.000 1.127 33 F CA -2.180 55.347 58.000 -0.789 0.000 1.170 33 F CB 1.038 39.526 39.000 -0.853 0.000 1.397 33 F HN 0.287 nan 8.300 nan 0.000 0.493 34 P HA 0.267 nan 4.420 nan 0.000 0.282 34 P C -1.174 176.025 177.300 -0.167 0.000 1.259 34 P CA -0.437 62.448 63.100 -0.359 0.000 0.826 34 P CB 1.563 33.050 31.700 -0.355 0.000 1.064 35 W N 0.786 122.048 121.300 -0.064 0.000 2.736 35 W HA 0.478 5.143 4.660 0.008 0.000 0.335 35 W C -0.700 175.792 176.519 -0.044 0.000 1.059 35 W CA 0.035 57.447 57.345 0.113 0.000 1.226 35 W CB 1.470 31.015 29.460 0.140 0.000 1.416 35 W HN 0.271 nan 8.180 nan 0.000 0.505 36 Y N 1.574 122.193 120.300 0.532 0.000 2.462 36 Y HA 0.402 4.957 4.550 0.008 0.000 0.346 36 Y C -0.079 176.006 175.900 0.309 0.000 0.976 36 Y CA -1.553 56.792 58.100 0.409 0.000 1.044 36 Y CB 2.163 40.871 38.460 0.414 0.000 1.230 36 Y HN 0.198 nan 8.280 nan 0.000 0.455 37 K N 2.981 123.526 120.400 0.241 0.000 2.274 37 K HA 0.424 4.749 4.320 0.008 0.000 0.262 37 K C -1.337 175.220 176.600 -0.073 0.000 0.961 37 K CA -0.628 55.527 56.287 -0.219 0.000 0.833 37 K CB 1.295 33.687 32.500 -0.180 0.000 1.102 37 K HN 0.833 nan 8.250 nan 0.000 0.436 38 Q N 3.651 123.357 119.800 -0.157 0.000 2.321 38 Q HA 0.227 4.572 4.340 0.008 0.000 0.270 38 Q C -1.307 174.654 176.000 -0.066 0.000 1.032 38 Q CA -0.638 55.158 55.803 -0.012 0.000 0.784 38 Q CB 1.703 30.531 28.738 0.151 0.000 1.264 38 Q HN 0.648 nan 8.270 nan 0.000 0.448 39 E N 2.583 122.766 120.200 -0.027 0.000 2.222 39 E HA 0.282 4.637 4.350 0.008 0.000 0.272 39 E C -0.477 176.123 176.600 -0.001 0.000 0.982 39 E CA -0.994 55.393 56.400 -0.021 0.000 0.842 39 E CB 1.153 30.846 29.700 -0.011 0.000 1.144 39 E HN 0.497 nan 8.360 nan 0.000 0.397 40 L N 1.803 123.027 121.223 0.002 0.000 2.678 40 L HA -0.077 4.268 4.340 0.008 0.000 0.285 40 L C 1.485 178.360 176.870 0.008 0.000 1.233 40 L CA 1.501 56.346 54.840 0.009 0.000 0.920 40 L CB -1.386 40.680 42.059 0.011 0.000 1.176 40 L HN 1.042 nan 8.230 nan 0.000 0.495 41 G N 2.753 111.557 108.800 0.007 0.000 2.258 41 G HA2 -0.323 3.642 3.960 0.008 0.000 0.274 41 G HA3 -0.323 3.642 3.960 0.008 0.000 0.274 41 G C 0.433 175.334 174.900 0.001 0.000 1.021 41 G CA 0.988 46.089 45.100 0.003 0.000 0.798 41 G HN 0.617 nan 8.290 nan 0.000 0.507 42 K N -1.224 119.178 120.400 0.004 0.000 2.395 42 K HA 0.883 5.208 4.320 0.008 0.000 0.245 42 K C 0.580 177.182 176.600 0.004 0.000 1.017 42 K CA 0.136 56.426 56.287 0.006 0.000 0.852 42 K CB 0.945 33.452 32.500 0.012 0.000 1.311 42 K HN 0.623 nan 8.250 nan 0.000 0.452 43 R N 0.821 121.325 120.500 0.008 0.000 2.546 43 R HA 0.518 4.863 4.340 0.008 0.000 0.266 43 R C -2.390 173.933 176.300 0.038 0.000 1.086 43 R CA -1.552 54.547 56.100 -0.001 0.000 1.160 43 R CB -0.963 nan 30.300 nan 0.000 1.138 43 R HN 0.525 nan 8.270 nan 0.000 0.567 44 P HA 0.143 nan 4.420 nan 0.000 0.276 44 P C -1.063 176.425 177.300 0.314 0.000 1.235 44 P CA -0.039 63.157 63.100 0.159 0.000 0.772 44 P CB 0.880 32.578 31.700 -0.003 0.000 0.871 45 Q N 2.981 122.980 119.800 0.333 0.000 2.322 45 Q HA 0.449 4.794 4.340 0.008 0.000 0.265 45 Q C -0.938 175.196 176.000 0.224 0.000 0.985 45 Q CA -1.165 54.804 55.803 0.278 0.000 0.849 45 Q CB 1.022 29.846 28.738 0.144 0.000 1.274 45 Q HN 0.189 nan 8.270 nan 0.000 0.449 46 L N 5.645 126.920 121.223 0.088 0.000 2.562 46 L HA 0.056 4.401 4.340 0.008 0.000 0.271 46 L C 0.155 176.983 176.870 -0.071 0.000 1.167 46 L CA 0.694 55.355 54.840 -0.298 0.000 0.917 46 L CB 0.235 42.193 42.059 -0.168 0.000 1.187 46 L HN 0.951 nan 8.230 nan 0.000 0.482 47 I N 3.542 124.090 120.570 -0.036 0.000 3.939 47 I HA 0.445 4.620 4.170 0.008 0.000 0.313 47 I C 0.511 176.666 176.117 0.063 0.000 1.274 47 I CA -0.044 61.293 61.300 0.061 0.000 1.301 47 I CB 0.360 38.444 38.000 0.140 0.000 1.105 47 I HN 0.528 nan 8.210 nan 0.000 0.427 48 I N 1.423 122.038 120.570 0.075 0.000 2.768 48 I HA 0.259 4.434 4.170 0.008 0.000 0.298 48 I C -2.475 173.738 176.117 0.160 0.000 1.672 48 I CA -0.510 60.851 61.300 0.102 0.000 0.962 48 I CB 2.191 40.238 38.000 0.078 0.000 1.409 48 I HN 0.340 nan 8.210 nan 0.000 0.549 49 D N 5.713 126.204 120.400 0.153 0.000 2.626 49 D HA 0.690 5.335 4.640 0.008 0.000 0.278 49 D C -1.284 175.115 176.300 0.165 0.000 1.211 49 D CA -0.454 53.625 54.000 0.131 0.000 0.903 49 D CB 2.293 43.112 40.800 0.031 0.000 1.408 49 D HN 0.682 nan 8.370 nan 0.000 0.454 50 I N -1.181 119.476 120.570 0.145 0.000 2.775 50 I HA 0.455 4.630 4.170 0.008 0.000 0.295 50 I C -1.448 174.809 176.117 0.233 0.000 1.287 50 I CA -0.719 60.697 61.300 0.193 0.000 1.029 50 I CB 1.734 39.861 38.000 0.210 0.000 1.282 50 I HN 0.379 nan 8.210 nan 0.000 0.426 51 R N 2.985 123.617 120.500 0.221 0.000 2.720 51 R HA 0.355 4.700 4.340 0.008 0.000 0.272 51 R C 1.142 177.575 176.300 0.222 0.000 0.991 51 R CA -0.129 56.099 56.100 0.213 0.000 1.010 51 R CB 1.665 32.064 30.300 0.165 0.000 1.141 51 R HN 0.735 nan 8.270 nan 0.000 0.494 52 S N 0.574 116.414 115.700 0.233 0.000 2.520 52 S HA -0.168 4.307 4.470 0.008 0.000 0.249 52 S C 1.018 175.698 174.600 0.134 0.000 0.983 52 S CA 1.356 59.690 58.200 0.223 0.000 0.958 52 S CB -0.431 62.888 63.200 0.199 0.000 0.750 52 S HN 0.774 nan 8.310 nan 0.000 0.527 53 N N 1.257 120.024 118.700 0.111 0.000 2.270 53 N HA 0.061 4.806 4.740 0.008 0.000 0.198 53 N C 0.122 175.675 175.510 0.072 0.000 1.117 53 N CA 0.351 53.449 53.050 0.080 0.000 0.845 53 N CB 0.338 38.865 38.487 0.067 0.000 0.980 53 N HN 0.526 nan 8.380 nan 0.000 0.486 54 V N -5.103 114.861 119.914 0.083 0.000 2.971 54 V HA 0.772 4.897 4.120 0.008 0.000 0.309 54 V C 0.830 176.966 176.094 0.069 0.000 1.130 54 V CA -0.640 61.701 62.300 0.069 0.000 0.964 54 V CB 1.309 33.173 31.823 0.069 0.000 1.029 54 V HN -0.114 nan 8.190 nan 0.000 0.427 55 G N 1.088 109.920 108.800 0.054 0.000 2.796 55 G HA2 0.401 4.366 3.960 0.008 0.000 0.210 55 G HA3 0.401 4.366 3.960 0.008 0.000 0.210 55 G C 0.228 175.156 174.900 0.048 0.000 1.146 55 G CA 0.806 45.937 45.100 0.051 0.000 0.779 55 G HN 0.986 nan 8.290 nan 0.000 0.535 56 E N -0.851 119.373 120.200 0.039 0.000 2.412 56 E HA 0.600 4.955 4.350 0.008 0.000 0.279 56 E C -1.722 174.893 176.600 0.026 0.000 0.984 56 E CA -0.912 55.502 56.400 0.023 0.000 0.788 56 E CB 1.857 31.552 29.700 -0.008 0.000 1.277 56 E HN -0.058 nan 8.360 nan 0.000 0.455 57 K N 2.640 123.050 120.400 0.016 0.000 2.587 57 K HA 0.322 4.647 4.320 0.008 0.000 0.256 57 K C -1.796 174.802 176.600 -0.002 0.000 0.974 57 K CA -0.582 55.717 56.287 0.020 0.000 0.855 57 K CB 1.223 33.754 32.500 0.051 0.000 1.292 57 K HN 0.384 nan 8.250 nan 0.000 0.444 58 K N 2.087 122.481 120.400 -0.010 0.000 2.203 58 K HA 0.331 4.656 4.320 0.008 0.000 0.251 58 K C -1.317 175.278 176.600 -0.009 0.000 0.944 58 K CA -1.002 55.271 56.287 -0.023 0.000 0.829 58 K CB 1.592 34.072 32.500 -0.034 0.000 1.125 58 K HN 0.471 nan 8.250 nan 0.000 0.430 59 D N 2.805 123.197 120.400 -0.013 0.000 2.337 59 D HA 0.107 4.752 4.640 0.008 0.000 0.238 59 D C -0.388 175.907 176.300 -0.007 0.000 1.331 59 D CA 0.090 54.089 54.000 -0.003 0.000 0.967 59 D CB 0.236 41.042 40.800 0.009 0.000 1.382 59 D HN 0.709 nan 8.370 nan 0.000 0.549 60 Q N 0.917 120.712 119.800 -0.008 0.000 1.446 60 Q HA -0.311 4.034 4.340 0.008 0.000 0.323 60 Q C 0.759 176.749 176.000 -0.018 0.000 0.917 60 Q CA 1.092 56.889 55.803 -0.009 0.000 0.829 60 Q CB -0.940 27.797 28.738 -0.002 0.000 3.620 60 Q HN 0.486 nan 8.270 nan 0.000 0.570 61 R N 0.287 120.776 120.500 -0.017 0.000 2.276 61 R HA 0.122 4.467 4.340 0.008 0.000 0.203 61 R C 0.297 176.573 176.300 -0.040 0.000 1.017 61 R CA 0.393 56.477 56.100 -0.026 0.000 1.010 61 R CB -0.084 30.202 30.300 -0.022 0.000 0.900 61 R HN 0.177 nan 8.270 nan 0.000 0.469 62 I N 0.331 120.877 120.570 -0.041 0.000 2.488 62 I HA 0.315 4.490 4.170 0.008 0.000 0.299 62 I C -0.130 175.949 176.117 -0.065 0.000 0.984 62 I CA -0.519 60.741 61.300 -0.065 0.000 1.250 62 I CB 1.800 39.763 38.000 -0.062 0.000 1.389 62 I HN -0.050 nan 8.210 nan 0.000 0.488 63 A N 4.848 127.618 122.820 -0.083 0.000 2.547 63 A HA 0.796 5.121 4.320 0.008 0.000 0.297 63 A C -1.652 175.880 177.584 -0.086 0.000 1.056 63 A CA -0.618 51.371 52.037 -0.081 0.000 0.688 63 A CB 1.798 20.726 19.000 -0.120 0.000 1.282 63 A HN 0.530 nan 8.150 nan 0.000 0.400 64 V N 1.868 121.749 119.914 -0.056 0.000 2.789 64 V HA 0.909 5.034 4.120 0.008 0.000 0.311 64 V C -0.165 175.973 176.094 0.072 0.000 1.073 64 V CA 0.472 62.767 62.300 -0.009 0.000 0.921 64 V CB 2.371 34.206 31.823 0.021 0.000 1.009 64 V HN 1.651 nan 8.190 nan 0.000 0.426 65 T N 4.010 118.651 114.554 0.145 0.000 2.916 65 T HA 0.839 5.194 4.350 0.008 0.000 0.292 65 T C -1.192 173.624 174.700 0.194 0.000 1.064 65 T CA -0.779 61.399 62.100 0.131 0.000 1.011 65 T CB 1.754 70.680 68.868 0.098 0.000 1.152 65 T HN 1.065 nan 8.240 nan 0.000 0.510 66 L N 1.312 122.612 121.223 0.128 0.000 2.482 66 L HA 0.738 5.083 4.340 0.008 0.000 0.263 66 L C -1.724 175.194 176.870 0.080 0.000 0.957 66 L CA -0.510 54.382 54.840 0.086 0.000 0.836 66 L CB 2.314 44.356 42.059 -0.028 0.000 1.324 66 L HN 0.875 nan 8.230 nan 0.000 0.406 67 N N 3.576 122.333 118.700 0.095 0.000 2.664 67 N HA 0.310 5.055 4.740 0.008 0.000 0.257 67 N C 0.234 175.773 175.510 0.049 0.000 1.108 67 N CA -0.306 52.789 53.050 0.075 0.000 0.822 67 N CB 0.999 39.546 38.487 0.100 0.000 1.199 67 N HN 0.740 nan 8.380 nan 0.000 0.529 68 K N -0.058 120.382 120.400 0.068 0.000 2.044 68 K HA -0.188 4.137 4.320 0.008 0.000 0.210 68 K C 1.713 178.333 176.600 0.033 0.000 1.049 68 K CA 2.221 58.577 56.287 0.115 0.000 0.927 68 K CB -0.188 32.386 32.500 0.123 0.000 0.713 68 K HN 0.673 nan 8.250 nan 0.000 0.443 69 T N -0.329 114.227 114.554 0.003 0.000 2.684 69 T HA -0.157 4.198 4.350 0.008 0.000 0.267 69 T C 2.059 176.694 174.700 -0.109 0.000 1.036 69 T CA 1.499 63.581 62.100 -0.031 0.000 1.148 69 T CB -0.241 68.620 68.868 -0.012 0.000 0.863 69 T HN 0.223 nan 8.240 nan 0.000 0.436 70 A N 0.942 123.669 122.820 -0.156 0.000 2.123 70 A HA 0.301 4.626 4.320 0.008 0.000 0.214 70 A C 1.192 178.384 177.584 -0.653 0.000 1.152 70 A CA 0.699 52.534 52.037 -0.337 0.000 0.728 70 A CB -0.385 18.467 19.000 -0.246 0.000 0.814 70 A HN 0.653 nan 8.150 nan 0.000 0.464 71 K N 0.049 120.147 120.400 -0.503 0.000 3.161 71 K HA -0.134 4.191 4.320 0.008 0.000 0.270 71 K C -1.142 175.168 176.600 -0.484 0.000 1.115 71 K CA 0.741 56.535 56.287 -0.822 0.000 0.789 71 K CB -1.892 29.964 32.500 -1.073 0.000 1.256 71 K HN 0.726 nan 8.250 nan 0.000 0.492 72 H N 0.187 119.293 119.070 0.060 0.000 2.538 72 H HA 0.545 5.106 4.556 0.008 0.000 0.353 72 H C -0.185 175.349 175.328 0.343 0.000 1.109 72 H CA -0.682 55.476 56.048 0.184 0.000 1.192 72 H CB 0.863 30.675 29.762 0.084 0.000 1.555 72 H HN 0.210 nan 8.280 nan 0.000 0.518 73 F N -0.386 119.699 119.950 0.225 0.000 2.581 73 F HA 0.728 5.260 4.527 0.009 0.000 0.311 73 F C -0.813 175.188 175.800 0.335 0.000 1.113 73 F CA -0.761 57.349 58.000 0.182 0.000 0.935 73 F CB 1.535 40.533 39.000 -0.003 0.000 1.232 73 F HN 0.220 nan 8.300 nan 0.000 0.445 74 S N 2.778 118.669 115.700 0.317 0.000 2.677 74 S HA 0.787 5.262 4.470 0.008 0.000 0.304 74 S C -1.625 172.915 174.600 -0.099 0.000 1.108 74 S CA -0.784 57.497 58.200 0.134 0.000 0.944 74 S CB 2.133 65.364 63.200 0.053 0.000 1.127 74 S HN 0.778 nan 8.310 nan 0.000 0.511 75 L N 1.857 122.746 121.223 -0.557 0.000 2.362 75 L HA 0.616 4.961 4.340 0.008 0.000 0.275 75 L C -1.766 174.758 176.870 -0.576 0.000 0.998 75 L CA -0.207 54.099 54.840 -0.890 0.000 0.820 75 L CB 1.210 42.221 42.059 -1.747 0.000 1.270 75 L HN 0.703 nan 8.230 nan 0.000 0.415 76 H N 5.266 124.098 119.070 -0.396 0.000 2.589 76 H HA 0.612 5.173 4.556 0.009 0.000 0.335 76 H C -0.850 174.327 175.328 -0.252 0.000 1.019 76 H CA -0.284 55.604 56.048 -0.267 0.000 1.213 76 H CB 1.529 31.184 29.762 -0.179 0.000 1.472 76 H HN 0.501 nan 8.280 nan 0.000 0.508 77 I N 3.423 123.895 120.570 -0.164 0.000 2.382 77 I HA 0.224 4.399 4.170 0.008 0.000 0.285 77 I C 0.144 176.208 176.117 -0.088 0.000 1.007 77 I CA -0.681 60.530 61.300 -0.148 0.000 1.142 77 I CB 1.359 39.225 38.000 -0.223 0.000 1.289 77 I HN 0.575 nan 8.210 nan 0.000 0.453 78 T N 1.218 115.741 114.554 -0.052 0.000 2.929 78 T HA 0.383 4.738 4.350 0.008 0.000 0.284 78 T C 0.183 174.862 174.700 -0.036 0.000 1.014 78 T CA -0.418 61.661 62.100 -0.036 0.000 1.051 78 T CB 1.428 70.282 68.868 -0.023 0.000 1.028 78 T HN 0.712 nan 8.240 nan 0.000 0.485 79 E N 0.522 120.704 120.200 -0.031 0.000 2.252 79 E HA -0.185 4.170 4.350 0.008 0.000 0.218 79 E C -0.009 176.574 176.600 -0.028 0.000 1.253 79 E CA 0.498 56.882 56.400 -0.026 0.000 0.705 79 E CB -2.064 27.623 29.700 -0.021 0.000 1.172 79 E HN 1.038 nan 8.360 nan 0.000 0.369 80 T N -1.452 113.081 114.554 -0.035 0.000 2.946 80 T HA 0.129 4.484 4.350 0.008 0.000 0.312 80 T C 0.298 174.985 174.700 -0.021 0.000 1.066 80 T CA 0.088 62.168 62.100 -0.033 0.000 1.138 80 T CB 1.243 70.086 68.868 -0.043 0.000 1.014 80 T HN 0.276 nan 8.240 nan 0.000 0.544 81 Q N 2.901 122.694 119.800 -0.011 0.000 2.387 81 Q HA 0.365 4.710 4.340 0.008 0.000 0.273 81 Q C -1.600 174.400 176.000 0.000 0.000 1.089 81 Q CA -2.630 53.168 55.803 -0.008 0.000 0.824 81 Q CB 2.477 31.213 28.738 -0.003 0.000 1.367 81 Q HN 0.432 nan 8.270 nan 0.000 0.443 82 P HA -0.335 nan 4.420 nan 0.000 0.218 82 P C 0.746 178.054 177.300 0.014 0.000 1.154 82 P CA 1.791 64.889 63.100 -0.003 0.000 0.872 82 P CB 0.157 31.847 31.700 -0.018 0.000 0.790 83 E N 0.064 120.275 120.200 0.017 0.000 2.331 83 E HA -0.205 4.150 4.350 0.008 0.000 0.199 83 E C 0.962 177.597 176.600 0.058 0.000 1.008 83 E CA 1.168 57.586 56.400 0.030 0.000 0.843 83 E CB -1.003 28.713 29.700 0.027 0.000 0.761 83 E HN 0.258 nan 8.360 nan 0.000 0.507 84 D N 1.173 121.615 120.400 0.069 0.000 2.348 84 D HA 0.004 4.649 4.640 0.008 0.000 0.216 84 D C 0.092 176.503 176.300 0.185 0.000 0.970 84 D CA 0.350 54.430 54.000 0.134 0.000 0.889 84 D CB -0.001 40.846 40.800 0.077 0.000 0.912 84 D HN 0.002 nan 8.370 nan 0.000 0.524 85 S N 0.566 116.329 115.700 0.104 0.000 2.515 85 S HA 0.432 4.907 4.470 0.008 0.000 0.285 85 S C 0.355 174.999 174.600 0.074 0.000 1.265 85 S CA -0.104 58.152 58.200 0.094 0.000 1.079 85 S CB 0.755 63.983 63.200 0.046 0.000 0.877 85 S HN 0.368 nan 8.310 nan 0.000 0.493 86 A N 3.297 126.166 122.820 0.082 0.000 2.361 86 A HA 0.584 4.909 4.320 0.008 0.000 0.297 86 A C -1.500 176.014 177.584 -0.116 0.000 1.036 86 A CA -0.731 51.261 52.037 -0.075 0.000 0.589 86 A CB 0.506 19.365 19.000 -0.235 0.000 1.418 86 A HN 0.516 nan 8.150 nan 0.000 0.539 87 V N 0.857 120.619 119.914 -0.253 0.000 2.427 87 V HA 0.555 4.680 4.120 0.008 0.000 0.286 87 V C -1.162 174.593 176.094 -0.566 0.000 1.034 87 V CA -0.158 61.964 62.300 -0.298 0.000 0.893 87 V CB 0.860 32.527 31.823 -0.260 0.000 0.982 87 V HN 0.660 nan 8.190 nan 0.000 0.452 88 Y N 4.164 124.245 120.300 -0.365 0.000 2.420 88 Y HA 0.729 5.284 4.550 0.008 0.000 0.334 88 Y C -0.391 175.273 175.900 -0.393 0.000 1.094 88 Y CA -0.784 57.203 58.100 -0.189 0.000 1.126 88 Y CB 1.709 40.206 38.460 0.062 0.000 1.217 88 Y HN 0.490 nan 8.280 nan 0.000 0.462 89 F N 1.392 121.613 119.950 0.452 0.000 2.556 89 F HA 0.581 5.113 4.527 0.008 0.000 0.314 89 F C -0.253 175.667 175.800 0.201 0.000 1.106 89 F CA -1.332 56.866 58.000 0.329 0.000 0.911 89 F CB 1.199 40.401 39.000 0.337 0.000 1.190 89 F HN 0.568 nan 8.300 nan 0.000 0.448 90 c N 0.942 119.527 118.600 -0.023 0.000 2.349 90 c HA 1.037 5.612 4.570 0.008 0.000 0.361 90 c C -0.077 173.922 174.090 -0.151 0.000 1.189 90 c CA -0.661 55.260 56.329 -0.680 0.000 2.155 90 c CB 0.746 42.452 42.510 -1.340 0.000 2.336 90 c HN 1.169 nan 8.230 nan 0.000 0.540 91 A N 0.315 123.023 122.820 -0.186 0.000 2.599 91 A HA 0.986 5.311 4.320 0.008 0.000 0.290 91 A C -0.905 176.528 177.584 -0.251 0.000 1.101 91 A CA 0.004 51.852 52.037 -0.314 0.000 0.674 91 A CB 0.897 19.366 19.000 -0.885 0.000 1.277 91 A HN 2.524 nan 8.150 nan 0.000 0.419 92 A N -0.125 122.515 122.820 -0.300 0.000 2.475 92 A HA 0.930 5.255 4.320 0.008 0.000 0.301 92 A C -0.416 176.954 177.584 -0.356 0.000 1.059 92 A CA -0.079 51.722 52.037 -0.392 0.000 0.710 92 A CB 1.683 20.543 19.000 -0.233 0.000 1.288 92 A HN 1.812 nan 8.150 nan 0.000 0.408 93 S N -0.526 114.916 115.700 -0.429 0.000 2.588 93 S HA 0.848 5.323 4.470 0.008 0.000 0.275 93 S C -0.381 174.063 174.600 -0.259 0.000 1.130 93 S CA 0.212 58.268 58.200 -0.241 0.000 0.855 93 S CB 1.608 64.757 63.200 -0.085 0.000 1.116 93 S HN 1.913 nan 8.310 nan 0.000 0.472 94 S N 1.478 117.093 115.700 -0.143 0.000 2.634 94 S HA 0.567 5.042 4.470 0.008 0.000 0.296 94 S C 0.602 175.189 174.600 -0.022 0.000 1.104 94 S CA -0.662 57.490 58.200 -0.079 0.000 0.920 94 S CB 0.869 64.054 63.200 -0.025 0.000 1.111 94 S HN 0.708 nan 8.310 nan 0.000 0.493 95 F N 1.940 121.835 119.950 -0.092 0.000 2.154 95 F HA 0.050 4.582 4.527 0.008 0.000 0.301 95 F C 2.055 177.817 175.800 -0.063 0.000 1.087 95 F CA 2.344 60.298 58.000 -0.076 0.000 1.274 95 F CB -0.639 38.328 39.000 -0.056 0.000 1.009 95 F HN 0.790 nan 8.300 nan 0.000 0.485 96 G N -1.258 107.647 108.800 0.175 0.000 2.492 96 G HA2 -0.106 3.859 3.960 0.008 0.000 0.214 96 G HA3 -0.106 3.859 3.960 0.008 0.000 0.214 96 G C 0.249 175.142 174.900 -0.011 0.000 1.147 96 G CA 0.021 45.176 45.100 0.092 0.000 0.809 96 G HN 0.228 nan 8.290 nan 0.000 0.533 97 N N 0.796 119.482 118.700 -0.024 0.000 2.621 97 N HA 0.229 4.974 4.740 0.008 0.000 0.237 97 N C 0.422 175.889 175.510 -0.072 0.000 0.997 97 N CA -0.183 52.843 53.050 -0.041 0.000 0.918 97 N CB 1.353 39.826 38.487 -0.024 0.000 1.122 97 N HN 0.221 nan 8.380 nan 0.000 0.510 98 E N 0.882 121.029 120.200 -0.089 0.000 2.516 98 E HA -0.089 4.266 4.350 0.008 0.000 0.199 98 E C 0.194 176.754 176.600 -0.066 0.000 1.069 98 E CA 0.426 56.766 56.400 -0.100 0.000 0.876 98 E CB 0.187 29.814 29.700 -0.122 0.000 0.843 98 E HN 0.543 nan 8.360 nan 0.000 0.530 99 K N 1.221 121.591 120.400 -0.051 0.000 2.295 99 K HA 0.189 4.514 4.320 0.008 0.000 0.270 99 K C -0.441 176.123 176.600 -0.061 0.000 1.011 99 K CA -0.257 56.010 56.287 -0.033 0.000 0.953 99 K CB 0.889 33.379 32.500 -0.018 0.000 0.956 99 K HN -0.089 nan 8.250 nan 0.000 0.477 100 L N 2.426 123.607 121.223 -0.071 0.000 2.325 100 L HA 0.292 4.637 4.340 0.008 0.000 0.279 100 L C -0.063 176.693 176.870 -0.191 0.000 1.054 100 L CA -0.818 53.884 54.840 -0.231 0.000 0.804 100 L CB 1.733 43.512 42.059 -0.466 0.000 1.200 100 L HN 0.846 nan 8.230 nan 0.000 0.436 101 T N -0.838 113.573 114.554 -0.238 0.000 2.809 101 T HA 0.582 4.937 4.350 0.008 0.000 0.296 101 T C -0.359 174.258 174.700 -0.138 0.000 1.015 101 T CA -0.590 61.470 62.100 -0.068 0.000 0.954 101 T CB 0.405 69.267 68.868 -0.009 0.000 0.950 101 T HN 0.060 nan 8.240 nan 0.000 0.450 102 F N 1.506 121.430 119.950 -0.044 0.000 2.368 102 F HA 0.676 5.208 4.527 0.009 0.000 0.315 102 F C 1.459 177.273 175.800 0.025 0.000 1.145 102 F CA -0.389 57.592 58.000 -0.031 0.000 1.095 102 F CB 0.501 39.408 39.000 -0.155 0.000 1.286 102 F HN 0.829 nan 8.300 nan 0.000 0.530 103 G N -0.902 108.077 108.800 0.298 0.000 2.557 103 G HA2 0.382 4.347 3.960 0.008 0.000 0.292 103 G HA3 0.382 4.347 3.960 0.008 0.000 0.292 103 G C 0.664 175.730 174.900 0.277 0.000 1.237 103 G CA -0.028 45.195 45.100 0.206 0.000 0.978 103 G HN 0.729 nan 8.290 nan 0.000 0.498 104 T N -2.899 111.760 114.554 0.175 0.000 3.072 104 T HA 0.379 4.734 4.350 0.008 0.000 0.266 104 T C 1.270 176.156 174.700 0.310 0.000 1.127 104 T CA 1.024 63.235 62.100 0.184 0.000 1.107 104 T CB -0.580 68.330 68.868 0.069 0.000 0.910 104 T HN 2.306 nan 8.240 nan 0.000 0.513 105 G N -0.316 108.656 108.800 0.287 0.000 2.690 105 G HA2 0.168 4.133 3.960 0.008 0.000 0.686 105 G HA3 0.168 4.133 3.960 0.008 0.000 0.686 105 G C -0.498 174.338 174.900 -0.108 0.000 1.277 105 G CA -0.407 44.644 45.100 -0.082 0.000 0.799 105 G HN 0.878 nan 8.290 nan 0.000 0.613 106 T N -0.146 114.289 114.554 -0.197 0.000 2.949 106 T HA 0.588 4.943 4.350 0.008 0.000 0.300 106 T C 0.116 174.794 174.700 -0.036 0.000 0.988 106 T CA -0.383 61.686 62.100 -0.051 0.000 0.993 106 T CB 0.834 69.713 68.868 0.018 0.000 0.984 106 T HN 0.851 nan 8.240 nan 0.000 0.442 107 R N 4.629 125.118 120.500 -0.018 0.000 2.248 107 R HA 0.411 4.756 4.340 0.008 0.000 0.337 107 R C -0.649 175.674 176.300 0.040 0.000 1.085 107 R CA -0.572 55.529 56.100 0.003 0.000 0.934 107 R CB 0.037 30.339 30.300 0.004 0.000 1.034 107 R HN 0.522 nan 8.270 nan 0.000 0.465 108 L N 4.345 125.624 121.223 0.095 0.000 2.275 108 L HA 0.370 4.715 4.340 0.008 0.000 0.288 108 L C -0.993 175.920 176.870 0.072 0.000 1.046 108 L CA 0.343 55.237 54.840 0.090 0.000 0.805 108 L CB 1.913 44.063 42.059 0.152 0.000 1.193 108 L HN 0.535 nan 8.230 nan 0.000 0.426 109 T N 6.416 120.990 114.554 0.034 0.000 2.815 109 T HA 0.511 4.866 4.350 0.008 0.000 0.289 109 T C -0.306 174.401 174.700 0.012 0.000 1.000 109 T CA -0.341 61.774 62.100 0.026 0.000 0.958 109 T CB 0.984 69.863 68.868 0.018 0.000 0.944 109 T HN 0.277 nan 8.240 nan 0.000 0.442 110 I N 4.159 124.737 120.570 0.013 0.000 2.291 110 I HA 0.305 4.480 4.170 0.008 0.000 0.290 110 I C 0.475 176.588 176.117 -0.007 0.000 1.050 110 I CA -1.215 60.085 61.300 -0.001 0.000 1.245 110 I CB 0.273 38.273 38.000 0.000 0.000 1.405 110 I HN 0.654 nan 8.210 nan 0.000 0.478 111 I N 9.396 129.960 120.570 -0.011 0.000 2.581 111 I HA 0.049 4.224 4.170 0.008 0.000 0.285 111 I C -1.633 174.468 176.117 -0.026 0.000 1.129 111 I CA -1.206 60.086 61.300 -0.014 0.000 1.397 111 I CB 0.299 38.294 38.000 -0.010 0.000 1.399 111 I HN 0.288 nan 8.210 nan 0.000 0.537 112 P HA -0.021 nan 4.420 nan 0.000 0.271 112 P C -0.879 176.384 177.300 -0.062 0.000 1.218 112 P CA -0.317 62.749 63.100 -0.057 0.000 0.780 112 P CB 0.712 32.364 31.700 -0.080 0.000 0.901 113 N N 2.942 121.602 118.700 -0.066 0.000 2.426 113 N HA 0.167 4.912 4.740 0.008 0.000 0.257 113 N C -0.697 174.757 175.510 -0.092 0.000 1.002 113 N CA -0.414 52.598 53.050 -0.063 0.000 0.942 113 N CB 0.240 38.698 38.487 -0.048 0.000 1.112 113 N HN 0.200 nan 8.380 nan 0.000 0.499 114 I N 4.004 124.515 120.570 -0.098 0.000 2.312 114 I HA 0.070 4.245 4.170 0.008 0.000 0.291 114 I C 1.702 177.760 176.117 -0.098 0.000 1.031 114 I CA -0.006 61.212 61.300 -0.136 0.000 1.293 114 I CB 1.079 38.989 38.000 -0.150 0.000 1.403 114 I HN 0.519 nan 8.210 nan 0.000 0.484 115 Q N 4.720 124.455 119.800 -0.109 0.000 1.956 115 Q HA -0.114 4.231 4.340 0.008 0.000 0.208 115 Q C 0.067 176.048 176.000 -0.033 0.000 0.998 115 Q CA 1.525 57.292 55.803 -0.061 0.000 0.855 115 Q CB 0.078 28.784 28.738 -0.054 0.000 0.928 115 Q HN 0.567 nan 8.270 nan 0.000 0.418 116 N N 1.236 119.919 118.700 -0.028 0.000 2.804 116 N HA 0.243 4.988 4.740 0.008 0.000 0.251 116 N C -2.621 172.899 175.510 0.015 0.000 1.250 116 N CA -0.835 52.222 53.050 0.011 0.000 0.820 116 N CB 1.241 39.756 38.487 0.046 0.000 1.156 116 N HN 0.196 nan 8.380 nan 0.000 0.512 117 P HA 0.114 nan 4.420 nan 0.000 0.268 117 P C -0.552 176.783 177.300 0.059 0.000 1.204 117 P CA 0.279 63.388 63.100 0.015 0.000 0.768 117 P CB 1.169 32.881 31.700 0.021 0.000 0.842 118 D N 3.277 123.727 120.400 0.083 0.000 2.846 118 D HA 0.175 4.820 4.640 0.008 0.000 0.279 118 D C -2.407 173.986 176.300 0.155 0.000 1.222 118 D CA -1.917 52.151 54.000 0.114 0.000 0.769 118 D CB 0.297 41.169 40.800 0.121 0.000 1.299 118 D HN 0.179 nan 8.370 nan 0.000 0.537 119 P HA 0.254 nan 4.420 nan 0.000 0.256 119 P C -0.777 176.690 177.300 0.278 0.000 1.173 119 P CA 0.118 63.414 63.100 0.327 0.000 0.768 119 P CB 0.773 32.705 31.700 0.386 0.000 0.758 120 A N 3.761 126.762 122.820 0.303 0.000 2.515 120 A HA 0.610 4.935 4.320 0.008 0.000 0.298 120 A C -1.077 176.504 177.584 -0.006 0.000 1.059 120 A CA -0.635 51.416 52.037 0.024 0.000 0.698 120 A CB 1.797 20.708 19.000 -0.149 0.000 1.289 120 A HN 0.281 nan 8.150 nan 0.000 0.404 121 V N 2.002 121.759 119.914 -0.262 0.000 2.495 121 V HA 0.592 4.717 4.120 0.008 0.000 0.298 121 V C -1.144 174.736 176.094 -0.355 0.000 1.031 121 V CA -0.268 61.945 62.300 -0.145 0.000 0.871 121 V CB 0.885 32.631 31.823 -0.128 0.000 0.988 121 V HN 0.801 nan 8.190 nan 0.000 0.432 122 Y N 2.036 122.402 120.300 0.111 0.000 2.602 122 Y HA 0.644 5.198 4.550 0.008 0.000 0.342 122 Y C 0.045 175.987 175.900 0.070 0.000 1.029 122 Y CA -0.874 57.273 58.100 0.077 0.000 1.080 122 Y CB 1.838 40.348 38.460 0.082 0.000 1.284 122 Y HN 0.526 nan 8.280 nan 0.000 0.485 123 Q N 1.415 121.350 119.800 0.226 0.000 2.333 123 Q HA 0.587 4.932 4.340 0.008 0.000 0.267 123 Q C -1.935 174.151 176.000 0.142 0.000 1.012 123 Q CA -0.848 55.046 55.803 0.151 0.000 0.824 123 Q CB 1.331 30.123 28.738 0.090 0.000 1.290 123 Q HN 0.628 nan 8.270 nan 0.000 0.449 124 L N 2.780 124.082 121.223 0.132 0.000 2.399 124 L HA 0.482 4.827 4.340 0.008 0.000 0.265 124 L C -0.023 176.895 176.870 0.081 0.000 1.089 124 L CA -0.369 54.528 54.840 0.095 0.000 0.802 124 L CB 1.028 43.139 42.059 0.088 0.000 1.180 124 L HN 0.660 nan 8.230 nan 0.000 0.454 125 R N -0.259 120.274 120.500 0.056 0.000 2.594 125 R HA 0.314 4.659 4.340 0.008 0.000 0.272 125 R C -0.850 175.480 176.300 0.049 0.000 1.074 125 R CA -0.525 55.605 56.100 0.049 0.000 1.105 125 R CB -0.077 30.243 30.300 0.033 0.000 1.008 125 R HN 0.430 nan 8.270 nan 0.000 0.472 126 D N 0.804 121.235 120.400 0.052 0.000 2.368 126 D HA 0.049 4.694 4.640 0.008 0.000 0.240 126 D C -0.277 176.040 176.300 0.028 0.000 1.169 126 D CA 0.161 54.190 54.000 0.049 0.000 0.906 126 D CB 0.800 41.632 40.800 0.054 0.000 1.187 126 D HN 0.552 nan 8.370 nan 0.000 0.435 127 S N -0.070 115.640 115.700 0.018 0.000 2.508 127 S HA 0.138 4.613 4.470 0.008 0.000 0.284 127 S C 0.906 175.509 174.600 0.005 0.000 1.192 127 S CA -0.716 57.486 58.200 0.003 0.000 1.070 127 S CB 0.754 63.946 63.200 -0.014 0.000 1.004 127 S HN 0.321 nan 8.310 nan 0.000 0.493 128 K N 1.883 122.285 120.400 0.003 0.000 2.281 128 K HA -0.070 4.255 4.320 0.008 0.000 0.203 128 K C 1.189 177.790 176.600 0.002 0.000 1.046 128 K CA 1.448 57.738 56.287 0.004 0.000 0.938 128 K CB -0.068 32.433 32.500 0.002 0.000 0.737 128 K HN 0.660 nan 8.250 nan 0.000 0.458 129 S N -0.864 114.834 115.700 -0.005 0.000 2.588 129 S HA 0.208 4.683 4.470 0.008 0.000 0.245 129 S C -0.192 174.401 174.600 -0.012 0.000 1.021 129 S CA -0.765 57.430 58.200 -0.008 0.000 1.006 129 S CB 0.760 63.951 63.200 -0.014 0.000 0.830 129 S HN 0.006 nan 8.310 nan 0.000 0.468 130 S N 1.271 116.968 115.700 -0.005 0.000 2.546 130 S HA 0.396 4.871 4.470 0.008 0.000 0.272 130 S C -0.329 174.281 174.600 0.017 0.000 1.140 130 S CA -0.509 57.688 58.200 -0.005 0.000 0.920 130 S CB 1.436 64.620 63.200 -0.026 0.000 1.083 130 S HN 0.398 nan 8.310 nan 0.000 0.476 131 D N 2.813 123.229 120.400 0.026 0.000 2.355 131 D HA 0.035 4.680 4.640 0.008 0.000 0.218 131 D C 0.461 176.803 176.300 0.070 0.000 1.004 131 D CA 0.355 54.382 54.000 0.045 0.000 0.880 131 D CB -0.083 40.743 40.800 0.044 0.000 0.911 131 D HN 0.630 nan 8.370 nan 0.000 0.528 132 K N -0.243 120.203 120.400 0.076 0.000 2.107 132 K HA 0.540 4.865 4.320 0.008 0.000 0.251 132 K C -0.417 176.273 176.600 0.150 0.000 1.012 132 K CA -0.719 55.645 56.287 0.128 0.000 0.920 132 K CB 1.011 33.608 32.500 0.163 0.000 1.033 132 K HN -0.226 nan 8.250 nan 0.000 0.478 133 S N 0.838 116.678 115.700 0.233 0.000 2.473 133 S HA 0.364 4.839 4.470 0.008 0.000 0.307 133 S C -0.720 174.120 174.600 0.401 0.000 1.094 133 S CA -0.946 57.427 58.200 0.288 0.000 1.070 133 S CB 1.604 65.019 63.200 0.359 0.000 1.019 133 S HN 0.397 nan 8.310 nan 0.000 0.480 134 V N 2.277 122.381 119.914 0.317 0.000 2.459 134 V HA 0.479 4.604 4.120 0.008 0.000 0.295 134 V C -0.272 176.010 176.094 0.312 0.000 1.029 134 V CA -0.708 61.808 62.300 0.360 0.000 0.874 134 V CB 1.250 33.210 31.823 0.228 0.000 0.985 134 V HN 1.021 nan 8.190 nan 0.000 0.438 135 c N 5.240 124.055 118.600 0.358 0.000 2.456 135 c HA 0.767 5.342 4.570 0.008 0.000 0.325 135 c C -0.216 174.043 174.090 0.281 0.000 1.217 135 c CA -0.711 55.767 56.329 0.247 0.000 1.687 135 c CB 1.097 43.689 42.510 0.137 0.000 2.270 135 c HN 0.790 nan 8.230 nan 0.000 0.499 136 L N 3.439 124.831 121.223 0.281 0.000 2.343 136 L HA 0.627 4.972 4.340 0.008 0.000 0.278 136 L C -1.048 176.076 176.870 0.423 0.000 0.996 136 L CA -0.151 54.888 54.840 0.332 0.000 0.831 136 L CB 0.647 42.883 42.059 0.296 0.000 1.232 136 L HN 0.635 nan 8.230 nan 0.000 0.413 137 F N 4.921 125.019 119.950 0.246 0.000 2.371 137 F HA 0.700 5.233 4.527 0.009 0.000 0.363 137 F C -0.148 175.925 175.800 0.456 0.000 1.122 137 F CA -0.227 57.934 58.000 0.268 0.000 1.129 137 F CB 0.838 39.933 39.000 0.157 0.000 1.173 137 F HN 0.609 nan 8.300 nan 0.000 0.489 138 T N 3.776 118.598 114.554 0.446 0.000 2.865 138 T HA 0.360 4.715 4.350 0.008 0.000 0.294 138 T C -0.793 173.914 174.700 0.012 0.000 1.119 138 T CA -0.347 61.822 62.100 0.116 0.000 1.007 138 T CB 1.033 70.018 68.868 0.195 0.000 1.225 138 T HN 0.541 nan 8.240 nan 0.000 0.515 139 D N 0.352 120.611 120.400 -0.235 0.000 2.945 139 D HA -0.141 4.504 4.640 0.008 0.000 0.225 139 D C -0.124 176.075 176.300 -0.168 0.000 1.158 139 D CA 1.260 55.162 54.000 -0.162 0.000 0.805 139 D CB -1.894 38.957 40.800 0.086 0.000 1.098 139 D HN 0.476 nan 8.370 nan 0.000 0.426 140 F N -0.051 119.778 119.950 -0.201 0.000 2.380 140 F HA 0.576 5.108 4.527 0.009 0.000 0.321 140 F C 0.958 176.679 175.800 -0.133 0.000 1.103 140 F CA -1.492 56.402 58.000 -0.177 0.000 1.067 140 F CB 0.515 39.292 39.000 -0.372 0.000 1.265 140 F HN -0.267 nan 8.300 nan 0.000 0.517 141 D N 0.099 120.611 120.400 0.185 0.000 2.382 141 D HA 0.129 4.774 4.640 0.008 0.000 0.240 141 D C 0.807 177.198 176.300 0.153 0.000 1.146 141 D CA 0.069 54.125 54.000 0.094 0.000 0.897 141 D CB 1.406 42.257 40.800 0.084 0.000 1.197 141 D HN 0.588 nan 8.370 nan 0.000 0.432 142 S N 0.892 116.626 115.700 0.056 0.000 2.442 142 S HA -0.187 4.288 4.470 0.008 0.000 0.236 142 S C 1.537 176.185 174.600 0.081 0.000 1.007 142 S CA 0.792 59.032 58.200 0.067 0.000 0.965 142 S CB -0.197 63.007 63.200 0.007 0.000 0.773 142 S HN 0.591 nan 8.310 nan 0.000 0.504 143 Q N 1.849 121.688 119.800 0.065 0.000 2.230 143 Q HA 0.040 4.385 4.340 0.008 0.000 0.202 143 Q C 0.340 176.364 176.000 0.040 0.000 0.963 143 Q CA 0.890 56.719 55.803 0.043 0.000 0.866 143 Q CB -0.814 27.943 28.738 0.031 0.000 0.931 143 Q HN 0.250 nan 8.270 nan 0.000 0.452 144 T N 2.007 116.603 114.554 0.070 0.000 2.866 144 T HA -0.036 4.319 4.350 0.008 0.000 0.293 144 T C -0.094 174.562 174.700 -0.073 0.000 1.005 144 T CA 0.274 62.378 62.100 0.006 0.000 1.162 144 T CB -0.155 68.709 68.868 -0.005 0.000 0.968 144 T HN 0.394 nan 8.240 nan 0.000 0.530 145 N N 2.492 121.133 118.700 -0.098 0.000 2.518 145 N HA 0.359 5.104 4.740 0.008 0.000 0.283 145 N C -1.150 174.242 175.510 -0.197 0.000 1.119 145 N CA -0.512 52.461 53.050 -0.129 0.000 0.983 145 N CB 0.888 39.298 38.487 -0.128 0.000 1.139 145 N HN 0.270 nan 8.380 nan 0.000 0.465 146 V N 2.889 122.703 119.914 -0.167 0.000 2.340 146 V HA 0.294 4.419 4.120 0.008 0.000 0.277 146 V C -0.164 175.839 176.094 -0.151 0.000 1.017 146 V CA -0.803 61.402 62.300 -0.158 0.000 0.820 146 V CB 0.441 32.222 31.823 -0.070 0.000 1.028 146 V HN 0.867 nan 8.190 nan 0.000 0.436 147 S N 4.534 120.078 115.700 -0.260 0.000 2.617 147 S HA 0.525 5.000 4.470 0.008 0.000 0.269 147 S C -0.119 174.432 174.600 -0.083 0.000 1.292 147 S CA -0.790 57.306 58.200 -0.174 0.000 1.010 147 S CB 1.154 64.214 63.200 -0.233 0.000 0.944 147 S HN 0.586 nan 8.310 nan 0.000 0.536 148 Q N 1.508 121.289 119.800 -0.031 0.000 2.368 148 Q HA 0.266 4.611 4.340 0.008 0.000 0.237 148 Q C 0.473 176.467 176.000 -0.010 0.000 0.987 148 Q CA -0.188 55.603 55.803 -0.019 0.000 0.896 148 Q CB 0.900 29.631 28.738 -0.010 0.000 1.241 148 Q HN 0.933 nan 8.270 nan 0.000 0.485 149 S N 1.045 116.716 115.700 -0.048 0.000 2.564 149 S HA 0.126 4.601 4.470 0.008 0.000 0.278 149 S C 0.343 174.910 174.600 -0.055 0.000 1.333 149 S CA -0.536 57.631 58.200 -0.055 0.000 1.048 149 S CB 0.513 63.621 63.200 -0.153 0.000 0.900 149 S HN 0.516 nan 8.310 nan 0.000 0.505 150 K N 1.722 122.107 120.400 -0.025 0.000 2.814 150 K HA 0.296 4.621 4.320 0.008 0.000 0.213 150 K C -1.149 175.412 176.600 -0.063 0.000 1.113 150 K CA -0.404 55.863 56.287 -0.033 0.000 1.145 150 K CB -0.342 32.156 32.500 -0.004 0.000 0.948 150 K HN 0.614 nan 8.250 nan 0.000 0.464 151 D N 1.319 121.655 120.400 -0.107 0.000 2.336 151 D HA -0.011 4.634 4.640 0.008 0.000 0.248 151 D C 0.833 177.004 176.300 -0.214 0.000 1.326 151 D CA -0.233 53.691 54.000 -0.128 0.000 0.973 151 D CB 1.808 42.545 40.800 -0.106 0.000 1.255 151 D HN 0.055 nan 8.370 nan 0.000 0.558 152 S N 1.356 116.944 115.700 -0.186 0.000 2.422 152 S HA -0.308 4.167 4.470 0.008 0.000 0.241 152 S C 1.042 175.414 174.600 -0.380 0.000 1.076 152 S CA 1.358 59.419 58.200 -0.231 0.000 1.066 152 S CB -0.101 63.028 63.200 -0.120 0.000 0.890 152 S HN 0.358 nan 8.310 nan 0.000 0.465 153 D N 0.852 121.063 120.400 -0.314 0.000 2.347 153 D HA 0.190 4.835 4.640 0.008 0.000 0.215 153 D C 0.598 176.568 176.300 -0.549 0.000 0.976 153 D CA 0.467 54.271 54.000 -0.327 0.000 0.884 153 D CB 0.243 40.944 40.800 -0.166 0.000 0.915 153 D HN 0.453 nan 8.370 nan 0.000 0.526 154 V N 0.318 119.827 119.914 -0.675 0.000 2.581 154 V HA 0.390 4.515 4.120 0.008 0.000 0.303 154 V C -1.612 173.872 176.094 -1.017 0.000 1.041 154 V CA -0.711 61.144 62.300 -0.741 0.000 0.907 154 V CB 1.404 32.959 31.823 -0.447 0.000 0.994 154 V HN -0.105 nan 8.190 nan 0.000 0.442 155 Y N 6.648 126.507 120.300 -0.736 0.000 2.350 155 Y HA 0.720 5.274 4.550 0.007 0.000 0.338 155 Y C -0.005 175.414 175.900 -0.802 0.000 0.961 155 Y CA -0.821 56.720 58.100 -0.931 0.000 1.100 155 Y CB 1.880 39.316 38.460 -1.706 0.000 1.179 155 Y HN 0.775 nan 8.280 nan 0.000 0.454 156 I N 0.916 121.301 120.570 -0.308 0.000 2.582 156 I HA 0.779 4.954 4.170 0.008 0.000 0.292 156 I C -0.245 175.866 176.117 -0.010 0.000 1.066 156 I CA -0.475 60.764 61.300 -0.101 0.000 1.053 156 I CB 1.969 39.958 38.000 -0.017 0.000 1.241 156 I HN 0.557 nan 8.210 nan 0.000 0.421 157 T N 1.509 116.131 114.554 0.113 0.000 2.927 157 T HA 0.483 4.838 4.350 0.008 0.000 0.281 157 T C -0.028 174.746 174.700 0.124 0.000 0.998 157 T CA -0.521 61.668 62.100 0.150 0.000 1.019 157 T CB 1.226 70.237 68.868 0.238 0.000 1.061 157 T HN 0.754 nan 8.240 nan 0.000 0.518 158 D N 0.152 120.616 120.400 0.106 0.000 2.398 158 D HA 0.193 4.838 4.640 0.008 0.000 0.247 158 D C 0.285 176.659 176.300 0.124 0.000 1.227 158 D CA -0.595 53.459 54.000 0.091 0.000 0.980 158 D CB 0.723 41.564 40.800 0.069 0.000 1.106 158 D HN 0.698 nan 8.370 nan 0.000 0.493 159 K N -0.403 120.076 120.400 0.132 0.000 2.276 159 K HA 0.356 4.681 4.320 0.008 0.000 0.259 159 K C -0.555 176.108 176.600 0.104 0.000 1.001 159 K CA -0.691 55.705 56.287 0.181 0.000 0.927 159 K CB 0.706 33.367 32.500 0.268 0.000 0.969 159 K HN 0.289 nan 8.250 nan 0.000 0.490 160 C N 1.534 120.874 119.300 0.067 0.000 2.782 160 C HA 0.370 4.835 4.460 0.008 0.000 0.328 160 C C -1.057 173.912 174.990 -0.035 0.000 1.145 160 C CA -0.656 58.376 59.018 0.024 0.000 1.358 160 C CB 1.260 29.025 27.740 0.043 0.000 1.841 160 C HN 0.660 nan 8.230 nan 0.000 0.477 161 V N 6.031 125.919 119.914 -0.044 0.000 2.406 161 V HA 0.366 4.491 4.120 0.008 0.000 0.272 161 V C 0.161 176.219 176.094 -0.061 0.000 1.043 161 V CA -0.403 61.848 62.300 -0.082 0.000 0.915 161 V CB 1.060 32.838 31.823 -0.076 0.000 0.988 161 V HN 0.803 nan 8.190 nan 0.000 0.466 162 L N 3.591 124.768 121.223 -0.077 0.000 2.290 162 L HA 0.404 4.749 4.340 0.008 0.000 0.284 162 L C 0.315 177.171 176.870 -0.023 0.000 1.078 162 L CA -0.209 54.611 54.840 -0.033 0.000 0.815 162 L CB 0.695 42.747 42.059 -0.012 0.000 1.162 162 L HN 0.696 nan 8.230 nan 0.000 0.435 163 D N 4.171 124.571 120.400 0.001 0.000 2.836 163 D HA -0.178 4.467 4.640 0.008 0.000 0.220 163 D C 1.108 177.424 176.300 0.026 0.000 1.094 163 D CA 0.733 54.739 54.000 0.010 0.000 0.820 163 D CB 0.532 41.342 40.800 0.018 0.000 1.171 163 D HN 0.496 nan 8.370 nan 0.000 0.507 164 M N 3.006 122.611 119.600 0.009 0.000 2.773 164 M HA -0.165 4.320 4.480 0.008 0.000 0.247 164 M C 0.710 177.045 176.300 0.058 0.000 1.047 164 M CA 1.079 56.390 55.300 0.018 0.000 1.065 164 M CB -0.810 31.790 32.600 0.001 0.000 1.414 164 M HN 0.437 nan 8.290 nan 0.000 0.548 165 R N -1.203 119.335 120.500 0.063 0.000 3.630 165 R HA -0.246 4.099 4.340 0.008 0.000 0.547 165 R C 0.910 177.235 176.300 0.042 0.000 0.241 165 R CA 1.612 57.748 56.100 0.061 0.000 1.698 165 R CB -2.005 28.353 30.300 0.097 0.000 0.916 165 R HN 0.334 nan 8.270 nan 0.000 0.601 166 S N -0.307 115.417 115.700 0.039 0.000 2.787 166 S HA 0.272 4.747 4.470 0.008 0.000 0.255 166 S C 1.140 175.758 174.600 0.030 0.000 1.051 166 S CA 0.147 58.363 58.200 0.026 0.000 1.124 166 S CB 0.549 63.757 63.200 0.013 0.000 1.104 166 S HN 0.422 nan 8.310 nan 0.000 0.623 167 M N 1.327 120.955 119.600 0.047 0.000 2.383 167 M HA 0.292 4.777 4.480 0.008 0.000 0.247 167 M C -0.133 176.221 176.300 0.090 0.000 1.117 167 M CA 0.121 55.451 55.300 0.050 0.000 0.995 167 M CB -0.235 32.382 32.600 0.028 0.000 1.480 167 M HN 0.054 nan 8.290 nan 0.000 0.485 168 D N 1.396 121.848 120.400 0.087 0.000 2.746 168 D HA -0.234 4.411 4.640 0.008 0.000 0.241 168 D C -1.222 175.159 176.300 0.136 0.000 1.140 168 D CA 0.568 54.614 54.000 0.077 0.000 0.707 168 D CB -0.800 40.030 40.800 0.050 0.000 1.034 168 D HN 0.398 nan 8.370 nan 0.000 0.423 169 F N 1.014 120.951 119.950 -0.023 0.000 2.540 169 F HA 0.677 5.209 4.527 0.008 0.000 0.317 169 F C -0.563 175.214 175.800 -0.037 0.000 1.104 169 F CA -0.755 57.227 58.000 -0.029 0.000 0.913 169 F CB 1.607 40.590 39.000 -0.029 0.000 1.170 169 F HN -0.062 nan 8.300 nan 0.000 0.450 170 K N 2.941 122.857 120.400 -0.806 0.000 2.464 170 K HA 0.740 5.065 4.320 0.008 0.000 0.253 170 K C -1.653 174.477 176.600 -0.783 0.000 0.933 170 K CA -0.705 55.256 56.287 -0.544 0.000 0.801 170 K CB 2.063 34.373 32.500 -0.315 0.000 1.271 170 K HN 0.725 nan 8.250 nan 0.000 0.430 171 S N 1.511 116.941 115.700 -0.450 0.000 2.535 171 S HA 0.490 4.965 4.470 0.008 0.000 0.272 171 S C -1.184 173.214 174.600 -0.336 0.000 1.149 171 S CA -1.199 56.760 58.200 -0.402 0.000 0.888 171 S CB 1.145 64.200 63.200 -0.241 0.000 1.110 171 S HN 0.516 nan 8.310 nan 0.000 0.463 172 N N 1.407 119.790 118.700 -0.528 0.000 2.495 172 N HA 0.757 5.502 4.740 0.008 0.000 0.280 172 N C -0.539 174.535 175.510 -0.726 0.000 1.168 172 N CA -0.304 52.349 53.050 -0.662 0.000 0.978 172 N CB 1.727 39.580 38.487 -1.056 0.000 1.191 172 N HN 0.980 nan 8.380 nan 0.000 0.497 173 S N -1.397 114.089 115.700 -0.357 0.000 2.537 173 S HA 0.809 5.284 4.470 0.008 0.000 0.271 173 S C -1.513 173.215 174.600 0.214 0.000 1.148 173 S CA -0.988 57.188 58.200 -0.040 0.000 0.868 173 S CB 1.607 64.816 63.200 0.015 0.000 1.115 173 S HN 0.719 nan 8.310 nan 0.000 0.461 174 A N 1.299 124.321 122.820 0.338 0.000 2.475 174 A HA 0.882 5.207 4.320 0.008 0.000 0.301 174 A C -1.227 176.550 177.584 0.322 0.000 1.059 174 A CA -0.848 51.377 52.037 0.314 0.000 0.710 174 A CB 1.824 21.015 19.000 0.318 0.000 1.288 174 A HN 1.264 nan 8.150 nan 0.000 0.408 175 V N 0.600 120.698 119.914 0.307 0.000 2.604 175 V HA 0.812 4.937 4.120 0.008 0.000 0.305 175 V C 0.157 176.484 176.094 0.388 0.000 1.043 175 V CA -0.112 62.405 62.300 0.361 0.000 0.888 175 V CB 1.726 33.775 31.823 0.377 0.000 0.995 175 V HN 1.493 nan 8.190 nan 0.000 0.429 176 A N 4.353 127.422 122.820 0.415 0.000 2.371 176 A HA 0.977 5.302 4.320 0.008 0.000 0.311 176 A C -1.379 176.550 177.584 0.576 0.000 1.068 176 A CA -0.555 51.704 52.037 0.371 0.000 0.744 176 A CB 1.313 20.529 19.000 0.360 0.000 1.239 176 A HN 1.299 nan 8.150 nan 0.000 0.435 177 W N 1.024 122.458 121.300 0.224 0.000 3.075 177 W HA 0.838 5.501 4.660 0.005 0.000 0.334 177 W C -0.649 175.721 176.519 -0.248 0.000 1.243 177 W CA -0.498 56.909 57.345 0.104 0.000 1.170 177 W CB 0.993 30.528 29.460 0.125 0.000 1.452 177 W HN 1.160 nan 8.180 nan 0.000 0.572 178 S N 0.138 115.772 115.700 -0.110 0.000 2.627 178 S HA 0.275 4.750 4.470 0.008 0.000 0.268 178 S C -0.804 173.782 174.600 -0.025 0.000 1.130 178 S CA -0.127 57.909 58.200 -0.274 0.000 0.819 178 S CB 0.718 63.326 63.200 -0.988 0.000 1.100 178 S HN 0.997 nan 8.310 nan 0.000 0.465 179 N N 1.307 120.012 118.700 0.008 0.000 2.159 179 N HA 0.113 4.858 4.740 0.008 0.000 0.217 179 N C -0.048 175.484 175.510 0.037 0.000 1.223 179 N CA -0.360 52.727 53.050 0.061 0.000 0.896 179 N CB -0.020 38.517 38.487 0.084 0.000 1.064 179 N HN 0.617 nan 8.380 nan 0.000 0.518 180 K N 1.096 121.487 120.400 -0.015 0.000 2.489 180 K HA 0.083 4.408 4.320 0.008 0.000 0.278 180 K C 0.456 177.093 176.600 0.061 0.000 1.000 180 K CA 0.161 56.448 56.287 0.001 0.000 1.012 180 K CB 0.588 33.058 32.500 -0.050 0.000 0.903 180 K HN -0.006 nan 8.250 nan 0.000 0.485 181 S N 2.295 118.030 115.700 0.058 0.000 2.387 181 S HA -0.157 4.318 4.470 0.008 0.000 0.230 181 S C 0.548 175.204 174.600 0.093 0.000 1.035 181 S CA 1.731 59.974 58.200 0.070 0.000 1.014 181 S CB -0.200 63.028 63.200 0.047 0.000 0.836 181 S HN 0.855 nan 8.310 nan 0.000 0.466 182 D N -0.034 120.425 120.400 0.099 0.000 3.163 182 D HA 0.130 4.775 4.640 0.008 0.000 0.284 182 D C -0.542 175.869 176.300 0.184 0.000 1.368 182 D CA -0.472 53.592 54.000 0.106 0.000 0.895 182 D CB -0.578 40.261 40.800 0.065 0.000 1.061 182 D HN 0.317 nan 8.370 nan 0.000 0.496 183 F N 0.806 120.767 119.950 0.018 0.000 2.394 183 F HA 0.441 4.972 4.527 0.008 0.000 0.340 183 F C 0.747 176.561 175.800 0.023 0.000 1.105 183 F CA -0.657 57.356 58.000 0.021 0.000 1.124 183 F CB 1.604 40.630 39.000 0.043 0.000 1.145 183 F HN 0.155 nan 8.300 nan 0.000 0.505 184 A N 3.549 126.140 122.820 -0.382 0.000 2.551 184 A HA 0.230 4.555 4.320 0.008 0.000 0.252 184 A C 1.118 178.462 177.584 -0.399 0.000 1.199 184 A CA 0.362 52.213 52.037 -0.310 0.000 0.972 184 A CB -0.802 18.110 19.000 -0.147 0.000 1.153 184 A HN 1.038 nan 8.150 nan 0.000 0.559 185 c N -2.092 116.087 118.600 -0.701 0.000 5.693 185 c HA -0.347 4.228 4.570 0.008 0.000 0.320 185 c C 2.296 176.227 174.090 -0.264 0.000 2.336 185 c CA 1.142 57.214 56.329 -0.430 0.000 2.130 185 c CB -1.969 40.400 42.510 -0.235 0.000 3.084 185 c HN 1.028 nan 8.230 nan 0.000 0.345 186 A N 0.677 123.358 122.820 -0.231 0.000 2.259 186 A HA 0.247 4.572 4.320 0.008 0.000 0.208 186 A C 0.429 177.925 177.584 -0.147 0.000 1.201 186 A CA 1.176 53.116 52.037 -0.161 0.000 0.824 186 A CB -0.322 18.605 19.000 -0.122 0.000 0.838 186 A HN 0.936 nan 8.150 nan 0.000 0.485 187 N N -0.872 117.729 118.700 -0.166 0.000 2.576 187 N HA 0.583 5.328 4.740 0.008 0.000 0.269 187 N C -0.702 174.775 175.510 -0.056 0.000 1.058 187 N CA 0.138 53.135 53.050 -0.087 0.000 0.860 187 N CB 1.292 39.759 38.487 -0.033 0.000 1.249 187 N HN 0.160 nan 8.380 nan 0.000 0.525 188 A N 1.497 124.268 122.820 -0.082 0.000 3.368 188 A HA 0.220 4.545 4.320 0.008 0.000 0.211 188 A C -0.490 176.988 177.584 -0.176 0.000 1.004 188 A CA -0.897 51.074 52.037 -0.110 0.000 1.059 188 A CB -0.781 18.099 19.000 -0.199 0.000 1.298 188 A HN 0.613 nan 8.150 nan 0.000 0.613 189 F N 2.054 121.909 119.950 -0.157 0.000 2.350 189 F HA 0.135 4.666 4.527 0.007 0.000 0.420 189 F C -0.059 175.659 175.800 -0.137 0.000 0.939 189 F CA 1.158 59.073 58.000 -0.143 0.000 1.066 189 F CB -0.515 38.429 39.000 -0.092 0.000 0.876 189 F HN 0.496 nan 8.300 nan 0.000 0.515 190 N N 4.247 122.845 118.700 -0.170 0.000 4.937 190 N HA 0.007 4.752 4.740 0.008 0.000 0.165 190 N C -1.526 173.925 175.510 -0.098 0.000 1.017 190 N CA -0.860 52.058 53.050 -0.220 0.000 1.167 190 N CB 0.795 39.057 38.487 -0.375 0.000 1.558 190 N HN 0.522 nan 8.380 nan 0.000 0.908 191 N N 0.509 119.201 118.700 -0.012 0.000 2.366 191 N HA 0.399 5.144 4.740 0.008 0.000 0.277 191 N C 0.247 175.763 175.510 0.010 0.000 1.275 191 N CA 0.091 53.144 53.050 0.005 0.000 0.964 191 N CB 0.280 38.789 38.487 0.037 0.000 1.167 191 N HN 0.732 nan 8.380 nan 0.000 0.568 192 S N 0.000 115.709 115.700 0.015 0.000 2.498 192 S HA 0.000 4.475 4.470 0.008 0.000 0.327 192 S CA 0.000 58.212 58.200 0.021 0.000 1.107 192 S CB 0.000 63.213 63.200 0.021 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517