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 1f2n_1_C DATA FIRST_RESID 27 DATA SEQUENCE AEPQLQRAPV AQASRISGTV PGPLSSNTWP LHSVEFLADF KRSSTSADAT DATA SEQUENCE TYDCVPFNLP RVWSLARCYS MWKPTRWDVV YLPEVSATVA GSIEMCFLYD DATA SEQUENCE YADTIPRYTG KMSRTAGFVT SSVWYGAEGC HLLSGGSARN AVVASMDCSR DATA SEQUENCE VGWKRVTSSI PSSVDPNVVN TILPARLAVR SSIKPTVSDT PGKLYVIASM DATA SEQUENCE VLRDPVDPTL NT 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.584 177.584 0.000 0.000 1.274 27 A CA 0.000 52.037 52.037 0.000 0.000 0.836 27 A CB 0.000 19.000 19.000 0.000 0.000 0.831 28 E N 1.696 121.896 120.200 0.000 0.000 2.338 28 E HA 0.395 4.745 4.350 -0.000 0.000 0.272 28 E C -2.074 174.526 176.600 0.000 0.000 1.029 28 E CA -1.197 55.203 56.400 0.000 0.000 0.872 28 E CB 0.167 29.867 29.700 0.000 0.000 1.015 28 E HN 0.454 nan 8.360 nan 0.000 0.417 29 P HA -0.022 nan 4.420 nan 0.000 0.271 29 P C -0.535 176.765 177.300 0.000 0.000 1.220 29 P CA -0.053 63.047 63.100 0.000 0.000 0.768 29 P CB 0.458 32.158 31.700 -0.000 0.000 0.848 30 Q N 2.423 122.223 119.800 0.000 0.000 2.288 30 Q HA 0.193 4.533 4.340 -0.000 0.000 0.258 30 Q C -0.712 175.288 176.000 -0.000 0.000 0.957 30 Q CA -0.718 55.085 55.803 0.000 0.000 0.919 30 Q CB 0.524 29.262 28.738 0.000 0.000 1.185 30 Q HN 0.207 nan 8.270 nan 0.000 0.408 31 L N 3.813 125.036 121.223 -0.000 0.000 2.391 31 L HA 0.112 4.452 4.340 -0.000 0.000 0.249 31 L C 0.651 177.521 176.870 -0.000 0.000 1.308 31 L CA 0.630 55.470 54.840 -0.000 0.000 1.209 31 L CB -0.943 41.116 42.059 -0.000 0.000 1.401 31 L HN 0.808 nan 8.230 nan 0.000 0.416 32 Q N 2.264 122.064 119.800 -0.000 0.000 2.310 32 Q HA -0.065 4.275 4.340 -0.000 0.000 0.315 32 Q C -0.119 175.880 176.000 -0.000 0.000 1.081 32 Q CA 0.498 56.301 55.803 -0.000 0.000 0.981 32 Q CB 0.540 29.278 28.738 -0.000 0.000 1.184 32 Q HN 0.427 nan 8.270 nan 0.000 0.389 33 R N 2.090 122.590 120.500 -0.000 0.000 2.207 33 R HA 0.381 4.721 4.340 -0.000 0.000 0.334 33 R C -0.700 175.600 176.300 -0.000 0.000 1.013 33 R CA -0.309 55.791 56.100 -0.000 0.000 0.858 33 R CB 1.231 31.531 30.300 -0.000 0.000 1.094 33 R HN 0.565 nan 8.270 nan 0.000 0.457 34 A N 5.685 128.505 122.820 -0.001 0.000 2.347 34 A HA 0.356 4.676 4.320 -0.000 0.000 0.287 34 A C -1.774 175.810 177.584 -0.001 0.000 1.199 34 A CA -1.212 50.824 52.037 -0.001 0.000 0.851 34 A CB -0.047 18.952 19.000 -0.001 0.000 1.118 34 A HN 0.489 nan 8.150 nan 0.000 0.525 35 P HA 0.272 nan 4.420 nan 0.000 0.281 35 P C 0.986 178.285 177.300 -0.001 0.000 1.249 35 P CA -0.541 62.559 63.100 -0.001 0.000 0.810 35 P CB 1.145 32.844 31.700 -0.001 0.000 1.008 36 V N 0.544 120.457 119.914 -0.001 0.000 2.453 36 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 36 V C 1.307 177.400 176.094 -0.001 0.000 1.068 36 V CA 2.681 64.980 62.300 -0.001 0.000 1.070 36 V CB -1.016 30.806 31.823 -0.001 0.000 0.664 36 V HN 0.957 nan 8.190 nan 0.000 0.461 37 A N -2.090 120.729 122.820 -0.001 0.000 3.742 37 A HA 0.744 5.064 4.320 -0.000 0.000 0.282 37 A C -0.975 176.608 177.584 -0.001 0.000 1.117 37 A CA -0.401 51.635 52.037 -0.001 0.000 0.624 37 A CB 1.684 20.683 19.000 -0.002 0.000 1.548 37 A HN 0.072 nan 8.150 nan 0.000 0.723 38 Q N -0.778 119.021 119.800 -0.002 0.000 2.676 38 Q HA 0.425 4.765 4.340 -0.000 0.000 0.223 38 Q C -0.890 175.109 176.000 -0.002 0.000 0.807 38 Q CA 0.030 55.832 55.803 -0.002 0.000 1.097 38 Q CB 1.455 30.192 28.738 -0.002 0.000 1.602 38 Q HN 1.583 nan 8.270 nan 0.000 0.514 39 A N 2.010 124.829 122.820 -0.002 0.000 2.584 39 A HA 0.156 4.476 4.320 -0.000 0.000 0.239 39 A C 0.192 177.775 177.584 -0.002 0.000 1.043 39 A CA 0.807 52.842 52.037 -0.002 0.000 0.756 39 A CB 0.422 19.421 19.000 -0.002 0.000 0.963 39 A HN 0.415 nan 8.150 nan 0.000 0.511 40 S N 2.528 118.226 115.700 -0.003 0.000 2.448 40 S HA 0.580 5.050 4.470 -0.000 0.000 0.320 40 S C -0.159 174.439 174.600 -0.004 0.000 1.071 40 S CA -0.688 57.509 58.200 -0.004 0.000 1.113 40 S CB -0.044 63.153 63.200 -0.004 0.000 0.972 40 S HN 0.705 nan 8.310 nan 0.000 0.465 41 R N 3.657 124.154 120.500 -0.004 0.000 2.686 41 R HA 0.670 5.010 4.340 -0.000 0.000 0.283 41 R C -1.225 175.072 176.300 -0.004 0.000 0.978 41 R CA -0.740 55.358 56.100 -0.004 0.000 0.897 41 R CB 1.756 32.055 30.300 -0.003 0.000 1.192 41 R HN 0.471 nan 8.270 nan 0.000 0.457 42 I N 0.794 121.361 120.570 -0.005 0.000 2.569 42 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 42 I C -0.670 175.444 176.117 -0.006 0.000 1.088 42 I CA -0.591 60.705 61.300 -0.006 0.000 1.047 42 I CB 2.599 40.593 38.000 -0.009 0.000 1.237 42 I HN 0.500 nan 8.210 nan 0.000 0.421 43 S N 3.847 119.545 115.700 -0.004 0.000 2.530 43 S HA 0.814 5.284 4.470 -0.000 0.000 0.322 43 S C 0.049 174.648 174.600 -0.002 0.000 1.085 43 S CA -0.416 57.782 58.200 -0.003 0.000 1.096 43 S CB 1.547 64.747 63.200 -0.000 0.000 0.988 43 S HN 1.095 nan 8.310 nan 0.000 0.466 44 G N 2.545 111.342 108.800 -0.005 0.000 2.690 44 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 44 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 44 G C -0.397 174.496 174.900 -0.012 0.000 1.277 44 G CA -1.042 44.055 45.100 -0.005 0.000 0.799 44 G HN 0.705 nan 8.290 nan 0.000 0.613 45 T N 0.747 115.290 114.554 -0.018 0.000 2.866 45 T HA 0.276 4.626 4.350 -0.000 0.000 0.293 45 T C 1.334 176.016 174.700 -0.029 0.000 1.005 45 T CA 0.131 62.211 62.100 -0.034 0.000 1.162 45 T CB 1.049 69.886 68.868 -0.051 0.000 0.968 45 T HN 1.242 nan 8.240 nan 0.000 0.530 46 V N 7.034 126.928 119.914 -0.035 0.000 2.681 46 V HA 0.011 4.131 4.120 -0.000 0.000 0.306 46 V C -1.492 174.585 176.094 -0.030 0.000 1.077 46 V CA -1.014 61.268 62.300 -0.029 0.000 1.224 46 V CB -0.127 31.675 31.823 -0.035 0.000 0.879 46 V HN 0.786 nan 8.190 nan 0.000 0.494 47 P HA 0.392 nan 4.420 nan 0.000 0.265 47 P C 0.219 177.507 177.300 -0.019 0.000 1.187 47 P CA 0.727 63.823 63.100 -0.006 0.000 0.766 47 P CB 0.432 32.134 31.700 0.004 0.000 0.820 48 G N 2.090 110.879 108.800 -0.017 0.000 2.317 48 G HA2 0.228 4.188 3.960 -0.000 0.000 0.293 48 G HA3 0.228 4.188 3.960 -0.000 0.000 0.293 48 G C -2.510 172.359 174.900 -0.052 0.000 1.287 48 G CA -0.696 44.381 45.100 -0.038 0.000 0.850 48 G HN 0.175 nan 8.290 nan 0.000 0.515 49 P HA 0.084 nan 4.420 nan 0.000 0.215 49 P C 0.800 177.864 177.300 -0.394 0.000 1.153 49 P CA 1.068 64.058 63.100 -0.184 0.000 0.853 49 P CB 0.060 31.649 31.700 -0.184 0.000 0.788 50 L N -1.036 119.988 121.223 -0.331 0.000 2.784 50 L HA 0.283 4.623 4.340 -0.000 0.000 0.241 50 L C 0.694 177.427 176.870 -0.228 0.000 1.352 50 L CA -0.087 54.549 54.840 -0.340 0.000 0.911 50 L CB 0.235 42.079 42.059 -0.359 0.000 1.227 50 L HN -0.090 nan 8.230 nan 0.000 0.501 51 S N -3.028 112.631 115.700 -0.068 0.000 2.520 51 S HA 0.116 4.586 4.470 -0.000 0.000 0.219 51 S C 0.856 175.505 174.600 0.082 0.000 1.028 51 S CA -0.435 57.740 58.200 -0.041 0.000 0.921 51 S CB 0.163 63.346 63.200 -0.028 0.000 0.844 51 S HN 0.409 nan 8.310 nan 0.000 0.495 52 S N 2.688 118.524 115.700 0.227 0.000 2.566 52 S HA 0.145 4.615 4.470 -0.000 0.000 0.280 52 S C 0.885 175.672 174.600 0.311 0.000 1.343 52 S CA -0.342 58.022 58.200 0.274 0.000 1.036 52 S CB 0.284 63.711 63.200 0.379 0.000 0.866 52 S HN 0.507 nan 8.310 nan 0.000 0.526 53 N N 1.092 119.916 118.700 0.206 0.000 2.061 53 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 53 N C 0.702 176.359 175.510 0.245 0.000 1.030 53 N CA 1.561 54.715 53.050 0.172 0.000 0.856 53 N CB 0.016 38.552 38.487 0.081 0.000 1.023 53 N HN 0.882 nan 8.380 nan 0.000 0.424 54 T N -3.482 111.198 114.554 0.211 0.000 2.916 54 T HA 0.394 4.744 4.350 -0.000 0.000 0.292 54 T C -1.578 173.241 174.700 0.198 0.000 1.055 54 T CA -0.858 61.329 62.100 0.144 0.000 1.009 54 T CB 2.044 70.977 68.868 0.107 0.000 1.118 54 T HN 0.248 nan 8.240 nan 0.000 0.497 55 W N 4.053 125.235 121.300 -0.197 0.000 3.216 55 W HA 0.409 5.069 4.660 -0.000 0.000 0.335 55 W C -3.311 173.153 176.519 -0.092 0.000 1.077 55 W CA -2.263 54.991 57.345 -0.151 0.000 1.252 55 W CB 2.255 31.555 29.460 -0.267 0.000 1.312 55 W HN 0.627 nan 8.180 nan 0.000 0.446 56 P HA 0.397 nan 4.420 nan 0.000 0.288 56 P C -1.199 175.973 177.300 -0.214 0.000 1.267 56 P CA -0.348 62.648 63.100 -0.173 0.000 0.815 56 P CB 2.217 33.812 31.700 -0.174 0.000 0.989 57 L N 1.534 122.775 121.223 0.030 0.000 2.464 57 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 57 L C -1.409 175.539 176.870 0.130 0.000 0.965 57 L CA -0.737 54.169 54.840 0.111 0.000 0.833 57 L CB 1.859 44.077 42.059 0.265 0.000 1.296 57 L HN 0.419 nan 8.230 nan 0.000 0.405 58 H N 2.058 121.139 119.070 0.020 0.000 2.524 58 H HA 0.909 5.465 4.556 -0.000 0.000 0.353 58 H C -1.039 174.294 175.328 0.009 0.000 1.136 58 H CA 0.403 56.453 56.048 0.003 0.000 1.193 58 H CB 1.733 31.485 29.762 -0.016 0.000 1.558 58 H HN 1.045 nan 8.280 nan 0.000 0.515 59 S N 3.403 118.767 115.700 -0.560 0.000 2.578 59 S HA 0.417 4.887 4.470 -0.000 0.000 0.272 59 S C -1.981 172.399 174.600 -0.366 0.000 1.145 59 S CA -0.773 57.233 58.200 -0.324 0.000 0.835 59 S CB 0.908 64.038 63.200 -0.117 0.000 1.104 59 S HN 0.454 nan 8.310 nan 0.000 0.458 60 V N 3.201 123.008 119.914 -0.179 0.000 2.398 60 V HA 0.661 4.781 4.120 -0.000 0.000 0.286 60 V C -0.665 175.421 176.094 -0.013 0.000 1.026 60 V CA -0.334 61.906 62.300 -0.101 0.000 0.868 60 V CB 1.570 33.372 31.823 -0.036 0.000 0.982 60 V HN 0.800 nan 8.190 nan 0.000 0.443 61 E N 3.366 123.558 120.200 -0.013 0.000 2.246 61 E HA 0.287 4.637 4.350 -0.000 0.000 0.266 61 E C -0.970 175.659 176.600 0.047 0.000 0.880 61 E CA -0.704 55.712 56.400 0.025 0.000 0.762 61 E CB 2.413 32.059 29.700 -0.091 0.000 1.180 61 E HN 0.533 nan 8.360 nan 0.000 0.416 62 F N 3.838 123.742 119.950 -0.076 0.000 2.571 62 F HA -0.041 4.486 4.527 -0.000 0.000 0.384 62 F C 0.751 176.373 175.800 -0.297 0.000 1.058 62 F CA 0.014 57.748 58.000 -0.443 0.000 1.200 62 F CB 0.435 39.142 39.000 -0.489 0.000 1.077 62 F HN 0.478 nan 8.300 nan 0.000 0.558 63 L N 6.040 126.646 121.223 -1.027 0.000 2.121 63 L HA 0.531 4.871 4.340 -0.000 0.000 0.200 63 L C 0.574 176.830 176.870 -1.024 0.000 1.077 63 L CA 1.520 55.898 54.840 -0.769 0.000 0.766 63 L CB -0.598 41.116 42.059 -0.574 0.000 0.931 63 L HN 0.809 nan 8.230 nan 0.000 0.452 64 A N -2.081 119.867 122.820 -1.452 0.000 2.456 64 A HA 0.453 4.773 4.320 -0.000 0.000 0.294 64 A C -1.657 175.661 177.584 -0.442 0.000 1.057 64 A CA -0.685 50.846 52.037 -0.844 0.000 0.623 64 A CB -0.258 18.495 19.000 -0.411 0.000 1.338 64 A HN 0.039 nan 8.150 nan 0.000 0.464 65 D N 0.231 120.663 120.400 0.053 0.000 2.304 65 D HA 0.476 5.116 4.640 -0.000 0.000 0.247 65 D C -0.557 175.863 176.300 0.201 0.000 1.089 65 D CA 0.371 54.483 54.000 0.186 0.000 0.910 65 D CB 0.679 41.596 40.800 0.194 0.000 1.199 65 D HN 0.384 nan 8.370 nan 0.000 0.426 66 F N 2.653 122.673 119.950 0.117 0.000 2.509 66 F HA 0.245 4.772 4.527 -0.000 0.000 0.350 66 F C 0.200 176.069 175.800 0.116 0.000 1.220 66 F CA -0.823 57.251 58.000 0.124 0.000 1.151 66 F CB -0.243 38.878 39.000 0.201 0.000 1.379 66 F HN -0.027 nan 8.300 nan 0.000 0.610 67 K N 4.792 125.118 120.400 -0.122 0.000 2.339 67 K HA 0.292 4.612 4.320 -0.000 0.000 0.286 67 K C -0.308 176.034 176.600 -0.429 0.000 1.050 67 K CA -0.196 55.962 56.287 -0.216 0.000 0.956 67 K CB 0.594 33.068 32.500 -0.044 0.000 0.990 67 K HN 0.627 nan 8.250 nan 0.000 0.475 68 R N 2.467 122.708 120.500 -0.432 0.000 2.239 68 R HA 0.172 4.512 4.340 -0.000 0.000 0.332 68 R C -0.708 175.497 176.300 -0.158 0.000 0.988 68 R CA -0.216 55.664 56.100 -0.365 0.000 0.859 68 R CB 1.209 31.284 30.300 -0.375 0.000 1.148 68 R HN 0.624 nan 8.270 nan 0.000 0.482 69 S N 1.168 116.809 115.700 -0.099 0.000 2.576 69 S HA 0.038 4.508 4.470 -0.000 0.000 0.276 69 S C 0.938 175.517 174.600 -0.035 0.000 1.339 69 S CA -0.415 57.753 58.200 -0.053 0.000 1.039 69 S CB 0.828 64.008 63.200 -0.033 0.000 0.902 69 S HN 0.687 nan 8.310 nan 0.000 0.516 70 S N 1.979 117.664 115.700 -0.024 0.000 2.540 70 S HA 0.092 4.562 4.470 -0.000 0.000 0.218 70 S C 1.251 175.847 174.600 -0.007 0.000 0.977 70 S CA 0.321 58.513 58.200 -0.013 0.000 0.918 70 S CB 0.027 63.220 63.200 -0.011 0.000 0.806 70 S HN 0.886 nan 8.310 nan 0.000 0.496 71 T N -2.047 112.502 114.554 -0.008 0.000 3.028 71 T HA 0.290 4.640 4.350 -0.000 0.000 0.250 71 T C 0.678 175.377 174.700 -0.002 0.000 0.979 71 T CA 0.245 62.342 62.100 -0.004 0.000 1.004 71 T CB -0.067 68.797 68.868 -0.006 0.000 1.120 71 T HN 0.211 nan 8.240 nan 0.000 0.482 72 S N 0.200 115.898 115.700 -0.004 0.000 2.578 72 S HA 0.727 5.197 4.470 -0.000 0.000 0.283 72 S C 0.888 175.492 174.600 0.008 0.000 1.195 72 S CA -0.158 58.041 58.200 -0.001 0.000 1.050 72 S CB 1.251 64.446 63.200 -0.009 0.000 1.012 72 S HN 0.577 nan 8.310 nan 0.000 0.511 73 A N 2.959 125.790 122.820 0.018 0.000 2.343 73 A HA 0.298 4.618 4.320 -0.000 0.000 0.223 73 A C 0.473 178.080 177.584 0.037 0.000 1.214 73 A CA -0.186 51.873 52.037 0.037 0.000 0.900 73 A CB -0.112 18.919 19.000 0.053 0.000 0.942 73 A HN 0.800 nan 8.150 nan 0.000 0.507 74 D N 1.305 121.714 120.400 0.015 0.000 2.443 74 D HA 0.368 5.008 4.640 -0.000 0.000 0.239 74 D C 0.513 176.811 176.300 -0.003 0.000 1.136 74 D CA 0.621 54.619 54.000 -0.003 0.000 0.879 74 D CB 1.203 41.989 40.800 -0.023 0.000 1.195 74 D HN 0.345 nan 8.370 nan 0.000 0.443 75 A N 2.440 125.253 122.820 -0.012 0.000 2.332 75 A HA 0.343 4.663 4.320 -0.000 0.000 0.258 75 A C 0.354 177.910 177.584 -0.047 0.000 1.087 75 A CA -0.174 51.860 52.037 -0.005 0.000 0.802 75 A CB 0.638 19.631 19.000 -0.013 0.000 1.042 75 A HN 0.463 nan 8.150 nan 0.000 0.489 76 T N 1.463 115.990 114.554 -0.044 0.000 2.837 76 T HA 0.492 4.842 4.350 -0.000 0.000 0.285 76 T C 0.162 174.685 174.700 -0.296 0.000 0.984 76 T CA 0.133 62.129 62.100 -0.173 0.000 1.049 76 T CB 0.983 69.760 68.868 -0.153 0.000 0.947 76 T HN 0.639 nan 8.240 nan 0.000 0.472 77 T N 2.996 117.301 114.554 -0.415 0.000 2.902 77 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 77 T C -1.374 172.952 174.700 -0.623 0.000 1.009 77 T CA -0.277 61.606 62.100 -0.362 0.000 1.051 77 T CB 0.310 69.059 68.868 -0.199 0.000 0.999 77 T HN 0.429 nan 8.240 nan 0.000 0.474 78 Y N 1.421 121.699 120.300 -0.037 0.000 2.331 78 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 78 Y C -0.184 175.690 175.900 -0.043 0.000 1.020 78 Y CA -1.350 56.736 58.100 -0.023 0.000 1.136 78 Y CB 1.167 39.619 38.460 -0.013 0.000 1.157 78 Y HN 0.528 nan 8.280 nan 0.000 0.444 79 D N 2.408 122.843 120.400 0.059 0.000 2.358 79 D HA 0.084 4.724 4.640 -0.000 0.000 0.258 79 D C -0.344 175.858 176.300 -0.163 0.000 1.223 79 D CA 0.099 54.066 54.000 -0.056 0.000 0.886 79 D CB 1.022 41.772 40.800 -0.084 0.000 1.120 79 D HN 0.512 nan 8.370 nan 0.000 0.482 80 C N 3.819 122.927 119.300 -0.321 0.000 2.645 80 C HA 0.290 4.750 4.460 -0.000 0.000 0.451 80 C C 0.644 175.212 174.990 -0.704 0.000 1.018 80 C CA -0.613 57.887 59.018 -0.863 0.000 1.180 80 C CB -1.459 25.475 27.740 -1.342 0.000 1.563 80 C HN 0.314 nan 8.230 nan 0.000 0.551 81 V N 4.100 123.749 119.914 -0.441 0.000 2.925 81 V HA 0.396 4.516 4.120 -0.000 0.000 0.311 81 V C -1.871 173.916 176.094 -0.512 0.000 1.104 81 V CA -1.692 60.317 62.300 -0.484 0.000 0.954 81 V CB 2.683 34.173 31.823 -0.554 0.000 1.022 81 V HN 0.267 nan 8.190 nan 0.000 0.427 82 P HA -0.199 nan 4.420 nan 0.000 0.217 82 P C 1.425 178.622 177.300 -0.172 0.000 1.158 82 P CA 1.969 64.873 63.100 -0.327 0.000 0.887 82 P CB -0.120 31.375 31.700 -0.341 0.000 0.792 83 F N -1.426 118.263 119.950 -0.435 0.000 2.529 83 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 83 F C 1.111 176.597 175.800 -0.523 0.000 1.114 83 F CA 0.778 58.162 58.000 -1.027 0.000 1.467 83 F CB -1.737 36.333 39.000 -1.550 0.000 1.096 83 F HN -0.139 nan 8.300 nan 0.000 0.586 84 N N 0.545 119.033 118.700 -0.353 0.000 2.322 84 N HA 0.115 4.855 4.740 -0.000 0.000 0.194 84 N C -0.500 175.007 175.510 -0.005 0.000 1.126 84 N CA 0.213 53.197 53.050 -0.110 0.000 0.845 84 N CB 0.328 38.718 38.487 -0.162 0.000 0.976 84 N HN 0.203 nan 8.380 nan 0.000 0.475 85 L N 0.995 122.228 121.223 0.016 0.000 2.408 85 L HA 0.379 4.719 4.340 -0.000 0.000 0.257 85 L C -1.586 175.371 176.870 0.145 0.000 1.053 85 L CA -1.885 52.985 54.840 0.049 0.000 0.922 85 L CB 1.769 43.821 42.059 -0.012 0.000 1.261 85 L HN -0.207 nan 8.230 nan 0.000 0.458 86 P HA -0.276 nan 4.420 nan 0.000 0.221 86 P C 1.756 179.180 177.300 0.206 0.000 1.160 86 P CA 1.704 64.926 63.100 0.203 0.000 0.933 86 P CB 0.318 32.104 31.700 0.144 0.000 0.793 87 R N -0.637 119.945 120.500 0.137 0.000 2.062 87 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 87 R C 2.124 178.490 176.300 0.110 0.000 1.136 87 R CA 1.350 57.513 56.100 0.105 0.000 0.948 87 R CB -0.869 29.477 30.300 0.076 0.000 0.845 87 R HN -0.015 nan 8.270 nan 0.000 0.430 88 V N 0.446 120.426 119.914 0.110 0.000 2.332 88 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 88 V C 2.008 178.208 176.094 0.176 0.000 1.055 88 V CA 1.915 64.281 62.300 0.110 0.000 1.038 88 V CB -0.759 31.099 31.823 0.058 0.000 0.651 88 V HN 0.580 nan 8.190 nan 0.000 0.450 89 W N 0.643 121.951 121.300 0.014 0.000 2.342 89 W HA -0.249 4.411 4.660 -0.000 0.000 0.297 89 W C 2.486 179.028 176.519 0.040 0.000 1.213 89 W CA 1.532 58.896 57.345 0.033 0.000 1.251 89 W CB -0.110 29.389 29.460 0.065 0.000 1.136 89 W HN 0.303 nan 8.180 nan 0.000 0.526 90 S N 1.255 116.923 115.700 -0.054 0.000 2.374 90 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 90 S C 1.633 176.101 174.600 -0.220 0.000 1.037 90 S CA 1.844 59.931 58.200 -0.188 0.000 1.024 90 S CB -0.424 62.747 63.200 -0.048 0.000 0.861 90 S HN 0.167 nan 8.310 nan 0.000 0.456 91 L N 0.824 121.982 121.223 -0.109 0.000 2.102 91 L HA 0.206 4.546 4.340 -0.000 0.000 0.202 91 L C 2.557 179.400 176.870 -0.045 0.000 1.076 91 L CA 1.292 56.084 54.840 -0.079 0.000 0.761 91 L CB -0.938 41.124 42.059 0.004 0.000 0.921 91 L HN 0.241 nan 8.230 nan 0.000 0.444 92 A N 0.663 123.478 122.820 -0.009 0.000 1.978 92 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 92 A C 2.253 179.787 177.584 -0.083 0.000 1.170 92 A CA 1.762 53.839 52.037 0.066 0.000 0.636 92 A CB -0.679 18.421 19.000 0.166 0.000 0.810 92 A HN 0.538 nan 8.150 nan 0.000 0.448 93 R N -1.146 119.027 120.500 -0.545 0.000 2.316 93 R HA 0.002 4.342 4.340 -0.000 0.000 0.202 93 R C 1.210 177.327 176.300 -0.305 0.000 1.029 93 R CA 1.231 56.919 56.100 -0.687 0.000 1.018 93 R CB -0.998 28.516 30.300 -1.309 0.000 0.888 93 R HN 0.417 nan 8.270 nan 0.000 0.471 94 C N 0.023 119.197 119.300 -0.211 0.000 2.626 94 C HA 0.283 4.743 4.460 -0.000 0.000 0.266 94 C C -0.011 174.778 174.990 -0.334 0.000 1.317 94 C CA -0.289 58.580 59.018 -0.249 0.000 1.716 94 C CB -1.296 26.276 27.740 -0.280 0.000 1.819 94 C HN 0.349 nan 8.230 nan 0.000 0.578 95 Y N -0.216 120.061 120.300 -0.040 0.000 2.524 95 Y HA 0.339 4.889 4.550 -0.000 0.000 0.344 95 Y C 1.341 177.301 175.900 0.099 0.000 1.012 95 Y CA -0.275 57.853 58.100 0.048 0.000 1.068 95 Y CB 1.387 39.919 38.460 0.119 0.000 1.249 95 Y HN 0.022 nan 8.280 nan 0.000 0.468 96 S N 0.451 116.310 115.700 0.266 0.000 2.486 96 S HA 0.260 4.730 4.470 -0.000 0.000 0.220 96 S C 0.232 175.024 174.600 0.320 0.000 1.011 96 S CA 0.197 58.536 58.200 0.232 0.000 0.921 96 S CB 0.324 63.609 63.200 0.143 0.000 0.785 96 S HN 0.455 nan 8.310 nan 0.000 0.517 97 M N 1.918 121.749 119.600 0.385 0.000 2.530 97 M HA 0.511 4.991 4.480 -0.000 0.000 0.307 97 M C -1.318 175.400 176.300 0.697 0.000 1.161 97 M CA -0.536 55.052 55.300 0.479 0.000 0.903 97 M CB 2.104 34.890 32.600 0.310 0.000 1.711 97 M HN 0.597 nan 8.290 nan 0.000 0.451 98 W N 1.711 123.297 121.300 0.477 0.000 3.083 98 W HA 0.782 5.442 4.660 -0.000 0.000 0.333 98 W C -2.128 174.473 176.519 0.138 0.000 1.217 98 W CA -1.063 56.505 57.345 0.372 0.000 1.170 98 W CB 1.618 31.232 29.460 0.257 0.000 1.437 98 W HN 0.766 nan 8.180 nan 0.000 0.557 99 K N 3.786 123.960 120.400 -0.376 0.000 2.615 99 K HA 0.366 4.686 4.320 -0.000 0.000 0.249 99 K C -2.750 173.550 176.600 -0.500 0.000 0.977 99 K CA -1.377 54.358 56.287 -0.920 0.000 0.833 99 K CB 2.493 34.043 32.500 -1.582 0.000 1.208 99 K HN 0.063 nan 8.250 nan 0.000 0.443 100 P HA 0.086 nan 4.420 nan 0.000 0.271 100 P C -0.431 176.821 177.300 -0.081 0.000 1.216 100 P CA -0.096 62.985 63.100 -0.032 0.000 0.776 100 P CB 1.667 33.389 31.700 0.036 0.000 0.881 101 T N 1.675 116.252 114.554 0.038 0.000 2.964 101 T HA 0.157 4.507 4.350 -0.000 0.000 0.249 101 T C 1.515 176.244 174.700 0.048 0.000 1.000 101 T CA 0.415 62.514 62.100 -0.002 0.000 0.992 101 T CB 0.400 69.270 68.868 0.003 0.000 1.087 101 T HN 0.398 nan 8.240 nan 0.000 0.489 102 R N -1.076 119.496 120.500 0.120 0.000 3.275 102 R HA 0.132 4.472 4.340 -0.000 0.000 0.154 102 R C -0.571 175.850 176.300 0.201 0.000 0.843 102 R CA -0.251 55.923 56.100 0.125 0.000 1.027 102 R CB 0.510 30.880 30.300 0.116 0.000 1.423 102 R HN 0.262 nan 8.270 nan 0.000 0.530 103 W N 4.171 125.491 121.300 0.034 0.000 4.014 103 W HA -0.229 4.431 4.660 -0.000 0.000 0.434 103 W C -1.759 174.785 176.519 0.040 0.000 1.820 103 W CA 1.121 58.486 57.345 0.033 0.000 0.626 103 W CB -0.732 28.735 29.460 0.013 0.000 2.873 103 W HN 0.275 nan 8.180 nan 0.000 0.713 104 D N 2.903 123.373 120.400 0.116 0.000 2.629 104 D HA 0.468 5.108 4.640 -0.000 0.000 0.250 104 D C -0.576 175.810 176.300 0.143 0.000 1.126 104 D CA -0.411 53.703 54.000 0.191 0.000 0.852 104 D CB 2.026 42.893 40.800 0.111 0.000 1.335 104 D HN -0.126 nan 8.370 nan 0.000 0.518 105 V N 2.651 122.712 119.914 0.245 0.000 2.347 105 V HA 0.313 4.433 4.120 -0.000 0.000 0.280 105 V C 0.150 176.294 176.094 0.084 0.000 1.021 105 V CA -0.703 61.674 62.300 0.129 0.000 0.847 105 V CB 1.611 33.513 31.823 0.132 0.000 0.990 105 V HN 0.280 nan 8.190 nan 0.000 0.444 106 V N 5.534 125.488 119.914 0.067 0.000 2.439 106 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 106 V C -0.567 175.585 176.094 0.097 0.000 1.039 106 V CA -0.764 61.576 62.300 0.067 0.000 0.913 106 V CB 1.388 33.233 31.823 0.038 0.000 0.983 106 V HN 0.760 nan 8.190 nan 0.000 0.460 107 Y N 5.693 125.966 120.300 -0.045 0.000 2.326 107 Y HA 0.648 5.198 4.550 -0.000 0.000 0.337 107 Y C -0.649 175.236 175.900 -0.025 0.000 1.023 107 Y CA -1.012 57.054 58.100 -0.057 0.000 1.143 107 Y CB 1.098 39.471 38.460 -0.146 0.000 1.183 107 Y HN 0.514 nan 8.280 nan 0.000 0.485 108 L N 9.690 130.508 121.223 -0.675 0.000 2.319 108 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 108 L C -2.426 173.965 176.870 -0.798 0.000 1.005 108 L CA -2.164 52.344 54.840 -0.554 0.000 0.828 108 L CB 1.796 43.750 42.059 -0.174 0.000 1.227 108 L HN 0.548 nan 8.230 nan 0.000 0.415 109 P HA 0.156 nan 4.420 nan 0.000 0.279 109 P C -0.606 176.649 177.300 -0.075 0.000 1.239 109 P CA -0.231 62.692 63.100 -0.295 0.000 0.789 109 P CB 1.207 32.911 31.700 0.006 0.000 0.933 110 E N 0.967 121.190 120.200 0.039 0.000 3.306 110 E HA 0.246 4.596 4.350 -0.000 0.000 0.197 110 E C -0.444 176.212 176.600 0.094 0.000 0.980 110 E CA -0.326 56.107 56.400 0.055 0.000 1.259 110 E CB 0.829 30.564 29.700 0.058 0.000 1.112 110 E HN 0.310 nan 8.360 nan 0.000 0.458 111 V N -2.240 117.753 119.914 0.132 0.000 3.078 111 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 111 V C 0.296 176.459 176.094 0.116 0.000 1.138 111 V CA -1.168 61.214 62.300 0.136 0.000 1.007 111 V CB 1.637 33.580 31.823 0.200 0.000 1.045 111 V HN 0.172 nan 8.190 nan 0.000 0.432 112 S N 1.768 117.492 115.700 0.040 0.000 2.596 112 S HA 0.554 5.024 4.470 -0.000 0.000 0.260 112 S C 1.020 175.480 174.600 -0.234 0.000 1.336 112 S CA 0.113 58.272 58.200 -0.069 0.000 0.993 112 S CB 1.126 64.271 63.200 -0.091 0.000 0.923 112 S HN 2.268 nan 8.310 nan 0.000 0.567 113 A N 0.697 123.177 122.820 -0.566 0.000 2.310 113 A HA 0.301 4.621 4.320 -0.000 0.000 0.230 113 A C 1.197 178.142 177.584 -1.065 0.000 1.294 113 A CA 0.198 51.289 52.037 -1.575 0.000 0.898 113 A CB -1.145 16.877 19.000 -1.629 0.000 0.917 113 A HN 0.847 nan 8.150 nan 0.000 0.491 114 T N -0.834 113.440 114.554 -0.467 0.000 3.010 114 T HA 0.186 4.536 4.350 -0.000 0.000 0.257 114 T C 0.295 174.976 174.700 -0.031 0.000 1.020 114 T CA -0.034 61.948 62.100 -0.197 0.000 0.938 114 T CB 0.227 69.023 68.868 -0.121 0.000 1.049 114 T HN 0.077 nan 8.240 nan 0.000 0.522 115 V N 2.770 122.705 119.914 0.034 0.000 2.470 115 V HA 0.630 4.750 4.120 -0.000 0.000 0.276 115 V C 0.617 176.902 176.094 0.319 0.000 1.040 115 V CA -1.113 61.302 62.300 0.192 0.000 1.008 115 V CB 0.217 32.185 31.823 0.241 0.000 0.990 115 V HN 0.459 nan 8.190 nan 0.000 0.477 116 A N 4.135 127.081 122.820 0.210 0.000 2.286 116 A HA 0.931 5.251 4.320 -0.000 0.000 0.286 116 A C 0.659 178.345 177.584 0.170 0.000 1.097 116 A CA 0.335 52.489 52.037 0.194 0.000 0.821 116 A CB 0.728 19.805 19.000 0.128 0.000 1.076 116 A HN 2.054 nan 8.150 nan 0.000 0.490 117 G N -0.898 107.983 108.800 0.135 0.000 2.440 117 G HA2 0.420 4.380 3.960 -0.000 0.000 0.684 117 G HA3 0.420 4.380 3.960 -0.000 0.000 0.684 117 G C -0.571 174.377 174.900 0.080 0.000 1.309 117 G CA -0.060 45.109 45.100 0.114 0.000 0.931 117 G HN 1.444 nan 8.290 nan 0.000 0.612 118 S N -1.278 114.459 115.700 0.062 0.000 2.588 118 S HA 0.779 5.250 4.470 -0.000 0.000 0.275 118 S C -0.639 173.925 174.600 -0.059 0.000 1.130 118 S CA -0.363 57.820 58.200 -0.029 0.000 0.855 118 S CB 1.617 64.794 63.200 -0.038 0.000 1.116 118 S HN 1.228 nan 8.310 nan 0.000 0.472 119 I N 1.851 122.239 120.570 -0.304 0.000 2.377 119 I HA 0.530 4.700 4.170 -0.000 0.000 0.293 119 I C -0.942 174.953 176.117 -0.371 0.000 0.987 119 I CA -0.399 60.556 61.300 -0.576 0.000 1.185 119 I CB 1.120 38.289 38.000 -1.385 0.000 1.341 119 I HN 0.624 nan 8.210 nan 0.000 0.455 120 E N 8.094 128.164 120.200 -0.217 0.000 2.187 120 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 120 E C -1.239 175.293 176.600 -0.113 0.000 0.896 120 E CA -0.659 55.683 56.400 -0.097 0.000 0.766 120 E CB 2.385 32.160 29.700 0.126 0.000 1.142 120 E HN 0.561 nan 8.360 nan 0.000 0.408 121 M N 2.323 121.829 119.600 -0.157 0.000 2.501 121 M HA 0.575 5.055 4.480 -0.000 0.000 0.293 121 M C -0.971 175.278 176.300 -0.085 0.000 1.192 121 M CA -0.776 54.427 55.300 -0.160 0.000 0.886 121 M CB 1.852 34.307 32.600 -0.242 0.000 1.710 121 M HN 0.840 nan 8.290 nan 0.000 0.457 122 C N -0.194 119.019 119.300 -0.146 0.000 3.295 122 C HA 0.786 5.246 4.460 -0.000 0.000 0.341 122 C C -1.830 173.004 174.990 -0.261 0.000 1.418 122 C CA -1.107 57.887 59.018 -0.039 0.000 1.240 122 C CB 1.134 28.959 27.740 0.141 0.000 1.562 122 C HN 0.784 nan 8.230 nan 0.000 0.457 123 F N 1.022 120.979 119.950 0.011 0.000 2.508 123 F HA 0.767 5.294 4.527 -0.000 0.000 0.325 123 F C -0.045 175.612 175.800 -0.239 0.000 1.090 123 F CA -0.764 57.128 58.000 -0.180 0.000 0.945 123 F CB 1.719 40.530 39.000 -0.314 0.000 1.156 123 F HN 0.484 nan 8.300 nan 0.000 0.463 124 L N 4.005 125.144 121.223 -0.138 0.000 2.280 124 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 124 L C -0.562 176.168 176.870 -0.233 0.000 1.023 124 L CA -0.549 54.232 54.840 -0.099 0.000 0.819 124 L CB 1.025 43.047 42.059 -0.061 0.000 1.212 124 L HN 0.714 nan 8.230 nan 0.000 0.420 125 Y N 0.048 120.382 120.300 0.057 0.000 2.468 125 Y HA 0.171 4.721 4.550 -0.000 0.000 0.268 125 Y C 0.260 176.179 175.900 0.032 0.000 1.177 125 Y CA -0.407 57.711 58.100 0.029 0.000 1.265 125 Y CB 0.354 38.815 38.460 0.002 0.000 1.103 125 Y HN 0.477 nan 8.280 nan 0.000 0.522 126 D N -1.560 118.920 120.400 0.134 0.000 2.736 126 D HA 0.037 4.677 4.640 -0.000 0.000 0.243 126 D C 0.199 176.566 176.300 0.113 0.000 1.304 126 D CA -0.806 53.265 54.000 0.118 0.000 0.934 126 D CB 0.481 41.334 40.800 0.090 0.000 1.382 126 D HN 0.032 nan 8.370 nan 0.000 0.571 127 Y N 3.577 123.878 120.300 0.002 0.000 2.298 127 Y HA -0.127 4.423 4.550 -0.000 0.000 0.287 127 Y C 1.928 177.823 175.900 -0.009 0.000 1.164 127 Y CA 2.125 60.219 58.100 -0.009 0.000 1.229 127 Y CB 0.069 38.527 38.460 -0.003 0.000 0.977 127 Y HN 0.555 nan 8.280 nan 0.000 0.538 128 A N -0.719 122.132 122.820 0.051 0.000 2.119 128 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 128 A C 0.684 178.228 177.584 -0.067 0.000 1.153 128 A CA 0.616 52.643 52.037 -0.017 0.000 0.692 128 A CB -0.455 18.564 19.000 0.032 0.000 0.799 128 A HN 0.265 nan 8.150 nan 0.000 0.458 129 D N 1.108 121.473 120.400 -0.059 0.000 2.382 129 D HA 0.273 4.913 4.640 -0.000 0.000 0.245 129 D C 0.092 176.328 176.300 -0.108 0.000 1.120 129 D CA 0.527 54.489 54.000 -0.063 0.000 0.890 129 D CB 0.764 41.547 40.800 -0.028 0.000 1.201 129 D HN 0.113 nan 8.370 nan 0.000 0.433 130 T N 2.097 116.593 114.554 -0.096 0.000 2.901 130 T HA 0.207 4.557 4.350 -0.000 0.000 0.301 130 T C 0.915 175.546 174.700 -0.114 0.000 1.012 130 T CA -0.331 61.703 62.100 -0.110 0.000 1.135 130 T CB 0.353 69.163 68.868 -0.096 0.000 0.936 130 T HN 0.154 nan 8.240 nan 0.000 0.539 131 I N 5.491 125.988 120.570 -0.122 0.000 2.533 131 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 131 I C -1.861 174.190 176.117 -0.110 0.000 1.109 131 I CA -1.934 59.298 61.300 -0.113 0.000 1.412 131 I CB 0.384 38.316 38.000 -0.113 0.000 1.396 131 I HN 0.403 nan 8.210 nan 0.000 0.543 132 P HA 0.032 nan 4.420 nan 0.000 0.265 132 P C -0.411 176.825 177.300 -0.107 0.000 1.193 132 P CA -0.052 62.957 63.100 -0.150 0.000 0.765 132 P CB 0.514 32.132 31.700 -0.136 0.000 0.823 133 R N 1.785 122.206 120.500 -0.131 0.000 2.437 133 R HA 0.272 4.612 4.340 -0.000 0.000 0.257 133 R C -0.182 176.191 176.300 0.122 0.000 0.927 133 R CA -0.061 56.032 56.100 -0.013 0.000 1.078 133 R CB -0.438 29.866 30.300 0.006 0.000 1.161 133 R HN 0.602 nan 8.270 nan 0.000 0.529 134 Y N -5.198 115.092 120.300 -0.017 0.000 2.702 134 Y HA 0.354 4.904 4.550 -0.000 0.000 0.336 134 Y C 0.799 176.684 175.900 -0.025 0.000 1.203 134 Y CA -1.602 56.490 58.100 -0.013 0.000 1.072 134 Y CB 0.376 38.825 38.460 -0.018 0.000 1.327 134 Y HN -0.117 nan 8.280 nan 0.000 0.456 135 T N 1.060 115.829 114.554 0.359 0.000 2.620 135 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 135 T C 1.873 176.661 174.700 0.147 0.000 1.044 135 T CA 2.868 65.093 62.100 0.207 0.000 1.161 135 T CB -0.929 68.021 68.868 0.137 0.000 0.862 135 T HN 1.024 nan 8.240 nan 0.000 0.438 136 G N 2.042 111.097 108.800 0.425 0.000 2.491 136 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 136 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 136 G C 1.576 176.443 174.900 -0.054 0.000 1.180 136 G CA 0.991 46.254 45.100 0.271 0.000 0.774 136 G HN 0.483 nan 8.290 nan 0.000 0.562 137 K N -0.305 119.886 120.400 -0.349 0.000 2.032 137 K HA -0.014 4.306 4.320 -0.000 0.000 0.209 137 K C 2.636 179.071 176.600 -0.274 0.000 1.048 137 K CA 1.222 57.249 56.287 -0.432 0.000 0.927 137 K CB -0.315 31.792 32.500 -0.655 0.000 0.712 137 K HN 0.222 nan 8.250 nan 0.000 0.441 138 M N 1.310 120.778 119.600 -0.221 0.000 2.108 138 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 138 M C 2.589 178.583 176.300 -0.511 0.000 1.066 138 M CA 1.903 57.104 55.300 -0.165 0.000 1.107 138 M CB -0.980 31.644 32.600 0.039 0.000 1.356 138 M HN 0.226 nan 8.290 nan 0.000 0.406 139 S N 0.113 115.210 115.700 -1.005 0.000 2.419 139 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 139 S C 1.761 175.974 174.600 -0.644 0.000 1.016 139 S CA 0.826 58.030 58.200 -1.661 0.000 0.974 139 S CB -0.531 62.014 63.200 -1.093 0.000 0.786 139 S HN 0.501 nan 8.310 nan 0.000 0.492 140 R N 1.181 121.469 120.500 -0.354 0.000 2.313 140 R HA 0.190 4.530 4.340 -0.000 0.000 0.199 140 R C -0.058 176.186 176.300 -0.092 0.000 0.958 140 R CA 0.468 56.465 56.100 -0.171 0.000 1.047 140 R CB -0.141 30.078 30.300 -0.134 0.000 0.955 140 R HN 0.325 nan 8.270 nan 0.000 0.481 141 T N 0.882 115.387 114.554 -0.081 0.000 2.867 141 T HA 0.453 4.803 4.350 -0.000 0.000 0.282 141 T C 0.046 174.829 174.700 0.139 0.000 1.000 141 T CA -0.730 61.389 62.100 0.032 0.000 1.042 141 T CB 1.771 70.657 68.868 0.029 0.000 0.973 141 T HN 0.194 nan 8.240 nan 0.000 0.465 142 A N 1.535 124.465 122.820 0.185 0.000 2.587 142 A HA 0.456 4.776 4.320 -0.000 0.000 0.235 142 A C 1.618 179.407 177.584 0.341 0.000 1.044 142 A CA 0.467 52.656 52.037 0.253 0.000 0.754 142 A CB -0.984 18.202 19.000 0.311 0.000 0.968 142 A HN 1.791 nan 8.150 nan 0.000 0.509 143 G N 0.751 109.738 108.800 0.313 0.000 2.155 143 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 143 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 143 G C 0.142 175.205 174.900 0.272 0.000 0.983 143 G CA 0.364 45.672 45.100 0.348 0.000 0.676 143 G HN 1.703 nan 8.290 nan 0.000 0.528 144 F N 0.456 120.464 119.950 0.096 0.000 2.629 144 F HA 0.468 4.995 4.527 -0.000 0.000 0.369 144 F C 0.460 176.275 175.800 0.025 0.000 1.125 144 F CA 0.592 58.614 58.000 0.037 0.000 1.330 144 F CB 0.961 39.975 39.000 0.024 0.000 1.071 144 F HN 0.439 nan 8.300 nan 0.000 0.595 145 V N 4.661 123.949 119.914 -1.044 0.000 3.023 145 V HA 0.584 4.704 4.120 -0.000 0.000 0.294 145 V C -1.197 174.346 176.094 -0.918 0.000 1.324 145 V CA -0.157 61.617 62.300 -0.876 0.000 0.979 145 V CB 2.563 34.181 31.823 -0.341 0.000 1.093 145 V HN 1.054 nan 8.190 nan 0.000 0.434 146 T N 2.820 116.971 114.554 -0.672 0.000 2.903 146 T HA 0.843 5.193 4.350 -0.000 0.000 0.299 146 T C -0.833 173.703 174.700 -0.273 0.000 1.093 146 T CA -0.664 61.191 62.100 -0.408 0.000 1.002 146 T CB 1.739 70.457 68.868 -0.251 0.000 1.127 146 T HN 1.051 nan 8.240 nan 0.000 0.488 147 S N 0.488 116.044 115.700 -0.240 0.000 2.552 147 S HA 0.583 5.053 4.470 -0.000 0.000 0.272 147 S C -0.660 173.821 174.600 -0.200 0.000 1.150 147 S CA -0.641 57.451 58.200 -0.180 0.000 0.849 147 S CB 1.661 64.840 63.200 -0.035 0.000 1.113 147 S HN 1.078 nan 8.310 nan 0.000 0.458 148 S N 2.556 118.101 115.700 -0.258 0.000 2.546 148 S HA 0.121 4.591 4.470 -0.000 0.000 0.290 148 S C 1.490 175.976 174.600 -0.190 0.000 1.290 148 S CA -0.074 57.903 58.200 -0.371 0.000 1.069 148 S CB 0.154 62.828 63.200 -0.876 0.000 0.846 148 S HN 0.888 nan 8.310 nan 0.000 0.495 149 V N 5.818 125.706 119.914 -0.044 0.000 2.794 149 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 149 V C 1.761 178.099 176.094 0.407 0.000 1.103 149 V CA 1.833 64.240 62.300 0.178 0.000 1.125 149 V CB -1.205 30.793 31.823 0.292 0.000 0.702 149 V HN 1.026 nan 8.190 nan 0.000 0.494 150 W N -1.666 119.777 121.300 0.239 0.000 3.239 150 W HA 0.393 5.053 4.660 -0.000 0.000 0.368 150 W C 0.386 177.030 176.519 0.209 0.000 1.154 150 W CA -0.853 56.611 57.345 0.198 0.000 1.860 150 W CB -0.434 29.108 29.460 0.137 0.000 1.094 150 W HN 0.291 nan 8.180 nan 0.000 0.643 151 Y N 1.330 121.623 120.300 -0.011 0.000 2.457 151 Y HA 0.586 5.136 4.550 -0.000 0.000 0.333 151 Y C 1.006 176.939 175.900 0.055 0.000 1.119 151 Y CA 0.475 58.539 58.100 -0.061 0.000 1.143 151 Y CB 1.767 40.050 38.460 -0.295 0.000 1.230 151 Y HN 0.215 nan 8.280 nan 0.000 0.469 152 G N 2.262 110.512 108.800 -0.916 0.000 2.154 152 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.186 152 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.186 152 G C 0.799 175.478 174.900 -0.369 0.000 1.000 152 G CA 0.167 44.869 45.100 -0.662 0.000 0.664 152 G HN 1.317 nan 8.290 nan 0.000 0.513 153 A N 0.047 122.698 122.820 -0.282 0.000 2.019 153 A HA 0.187 4.507 4.320 -0.000 0.000 0.219 153 A C 1.850 179.277 177.584 -0.262 0.000 1.164 153 A CA 2.236 54.141 52.037 -0.221 0.000 0.644 153 A CB -0.236 18.682 19.000 -0.136 0.000 0.805 153 A HN 0.511 nan 8.150 nan 0.000 0.449 154 E N 0.007 120.052 120.200 -0.259 0.000 2.463 154 E HA -0.051 4.299 4.350 -0.000 0.000 0.201 154 E C 1.791 178.264 176.600 -0.211 0.000 1.045 154 E CA 0.757 57.017 56.400 -0.233 0.000 0.872 154 E CB -0.602 29.021 29.700 -0.128 0.000 0.797 154 E HN 0.529 nan 8.360 nan 0.000 0.538 155 G N -0.826 107.846 108.800 -0.213 0.000 2.598 155 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 155 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 155 G C 1.611 176.411 174.900 -0.166 0.000 1.131 155 G CA 0.634 45.642 45.100 -0.154 0.000 0.785 155 G HN 0.356 nan 8.290 nan 0.000 0.539 156 C N -0.125 119.026 119.300 -0.247 0.000 2.425 156 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 156 C C 2.401 177.298 174.990 -0.155 0.000 1.280 156 C CA 0.785 59.650 59.018 -0.256 0.000 1.744 156 C CB -1.136 26.411 27.740 -0.323 0.000 1.989 156 C HN 0.657 nan 8.230 nan 0.000 0.491 157 H N -0.755 118.263 119.070 -0.087 0.000 2.524 157 H HA -0.062 4.494 4.556 0.000 0.000 0.282 157 H C 1.978 177.272 175.328 -0.057 0.000 1.016 157 H CA 0.450 56.459 56.048 -0.065 0.000 1.270 157 H CB 0.071 29.803 29.762 -0.050 0.000 1.394 157 H HN 0.275 nan 8.280 nan 0.000 0.568 158 L N 0.668 121.915 121.223 0.039 0.000 2.044 158 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 158 L C 1.804 178.676 176.870 0.002 0.000 1.075 158 L CA 1.288 56.138 54.840 0.017 0.000 0.747 158 L CB -0.453 41.603 42.059 -0.005 0.000 0.903 158 L HN 0.292 nan 8.230 nan 0.000 0.435 159 L N -1.083 120.111 121.223 -0.048 0.000 2.263 159 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 159 L C 1.792 178.644 176.870 -0.029 0.000 1.111 159 L CA 1.129 55.923 54.840 -0.076 0.000 0.773 159 L CB -0.900 41.037 42.059 -0.203 0.000 0.906 159 L HN 0.435 nan 8.230 nan 0.000 0.439 160 S N -1.012 114.686 115.700 -0.002 0.000 3.064 160 S HA 0.305 4.775 4.470 -0.000 0.000 0.170 160 S C 1.472 176.083 174.600 0.019 0.000 0.713 160 S CA 0.128 58.335 58.200 0.011 0.000 0.891 160 S CB -0.755 62.452 63.200 0.012 0.000 0.772 160 S HN 0.222 nan 8.310 nan 0.000 0.701 161 G N 1.184 109.989 108.800 0.008 0.000 2.645 161 G HA2 0.414 4.374 3.960 -0.000 0.000 0.179 161 G HA3 0.414 4.374 3.960 -0.000 0.000 0.179 161 G C 0.533 175.436 174.900 0.004 0.000 1.515 161 G CA 0.807 45.902 45.100 -0.007 0.000 0.852 161 G HN 0.997 nan 8.290 nan 0.000 0.481 162 G N -2.809 105.994 108.800 0.005 0.000 2.827 162 G HA2 0.532 4.492 3.960 -0.000 0.000 0.202 162 G HA3 0.532 4.492 3.960 -0.000 0.000 0.202 162 G C 0.045 174.959 174.900 0.024 0.000 1.185 162 G CA 0.888 45.995 45.100 0.013 0.000 0.920 162 G HN 1.970 nan 8.290 nan 0.000 0.550 163 S N -2.335 113.376 115.700 0.018 0.000 4.012 163 S HA 0.146 4.616 4.470 -0.000 0.000 0.494 163 S C 0.624 175.242 174.600 0.031 0.000 0.810 163 S CA 0.737 58.953 58.200 0.026 0.000 1.309 163 S CB -1.648 61.571 63.200 0.032 0.000 0.822 163 S HN 2.437 nan 8.310 nan 0.000 0.644 164 A N 1.839 124.674 122.820 0.025 0.000 2.276 164 A HA 0.278 4.598 4.320 -0.000 0.000 0.212 164 A C 1.924 179.526 177.584 0.030 0.000 1.230 164 A CA 0.671 52.722 52.037 0.024 0.000 0.844 164 A CB -0.336 18.681 19.000 0.028 0.000 0.860 164 A HN 0.772 nan 8.150 nan 0.000 0.486 165 R N 0.250 120.770 120.500 0.034 0.000 2.112 165 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 165 R C 0.166 176.506 176.300 0.067 0.000 1.137 165 R CA 2.003 58.130 56.100 0.045 0.000 0.944 165 R CB -0.121 30.205 30.300 0.042 0.000 0.857 165 R HN 0.584 nan 8.270 nan 0.000 0.435 166 N N -0.903 117.826 118.700 0.048 0.000 2.467 166 N HA 0.227 4.967 4.740 -0.000 0.000 0.278 166 N C -1.405 174.036 175.510 -0.114 0.000 1.306 166 N CA -0.285 52.794 53.050 0.047 0.000 0.905 166 N CB 1.726 40.231 38.487 0.032 0.000 1.236 166 N HN 0.189 nan 8.380 nan 0.000 0.509 167 A N -0.160 122.632 122.820 -0.046 0.000 2.337 167 A HA 0.623 4.943 4.320 -0.000 0.000 0.331 167 A C -0.332 177.248 177.584 -0.007 0.000 1.137 167 A CA -0.531 51.455 52.037 -0.085 0.000 0.807 167 A CB 1.020 19.995 19.000 -0.041 0.000 1.250 167 A HN 0.067 nan 8.150 nan 0.000 0.468 168 V N 2.671 122.581 119.914 -0.007 0.000 2.304 168 V HA 0.358 4.478 4.120 -0.000 0.000 0.262 168 V C -0.392 175.730 176.094 0.047 0.000 1.061 168 V CA -0.147 62.190 62.300 0.062 0.000 0.872 168 V CB 0.350 32.251 31.823 0.130 0.000 1.077 168 V HN 0.573 nan 8.190 nan 0.000 0.480 169 V N 3.558 123.495 119.914 0.038 0.000 2.680 169 V HA 0.808 4.928 4.120 -0.000 0.000 0.309 169 V C 0.267 176.402 176.094 0.070 0.000 1.052 169 V CA -0.685 61.649 62.300 0.057 0.000 0.908 169 V CB 2.050 33.912 31.823 0.066 0.000 1.001 169 V HN 0.805 nan 8.190 nan 0.000 0.431 170 A N 2.813 125.706 122.820 0.122 0.000 2.328 170 A HA 0.709 5.029 4.320 -0.000 0.000 0.318 170 A C 0.030 177.924 177.584 0.516 0.000 1.347 170 A CA -0.308 51.858 52.037 0.215 0.000 0.842 170 A CB 0.607 19.621 19.000 0.024 0.000 1.148 170 A HN 0.685 nan 8.150 nan 0.000 0.499 171 S N 2.768 118.710 115.700 0.403 0.000 2.525 171 S HA 0.440 4.910 4.470 -0.000 0.000 0.278 171 S C 0.114 174.740 174.600 0.042 0.000 1.234 171 S CA -0.363 57.996 58.200 0.265 0.000 1.058 171 S CB 0.880 64.161 63.200 0.136 0.000 0.983 171 S HN 0.807 nan 8.310 nan 0.000 0.495 172 M N 3.048 122.397 119.600 -0.417 0.000 2.233 172 M HA 0.218 4.698 4.480 -0.000 0.000 0.355 172 M C -0.616 175.542 176.300 -0.238 0.000 1.191 172 M CA -0.543 54.211 55.300 -0.910 0.000 1.101 172 M CB 0.763 32.638 32.600 -1.209 0.000 1.592 172 M HN 0.458 nan 8.290 nan 0.000 0.461 173 D N 3.883 124.251 120.400 -0.053 0.000 2.349 173 D HA 0.082 4.722 4.640 -0.000 0.000 0.266 173 D C 0.140 176.387 176.300 -0.088 0.000 1.293 173 D CA -0.012 53.933 54.000 -0.091 0.000 0.926 173 D CB 0.289 40.929 40.800 -0.267 0.000 1.090 173 D HN 0.644 nan 8.370 nan 0.000 0.502 174 C N 2.235 121.484 119.300 -0.085 0.000 2.791 174 C HA 0.089 4.549 4.460 -0.000 0.000 0.288 174 C C 1.139 176.055 174.990 -0.124 0.000 1.271 174 C CA 0.013 58.974 59.018 -0.095 0.000 1.726 174 C CB -1.017 26.689 27.740 -0.056 0.000 2.145 174 C HN 0.709 nan 8.230 nan 0.000 0.572 175 S N 0.666 116.300 115.700 -0.109 0.000 2.568 175 S HA 0.338 4.808 4.470 -0.000 0.000 0.282 175 S C 0.532 175.054 174.600 -0.129 0.000 1.338 175 S CA 0.133 58.268 58.200 -0.109 0.000 1.045 175 S CB 0.326 63.474 63.200 -0.088 0.000 0.873 175 S HN 0.547 nan 8.310 nan 0.000 0.516 176 R N -0.864 119.562 120.500 -0.124 0.000 3.922 176 R HA -0.123 4.217 4.340 -0.000 0.000 0.447 176 R C -0.454 175.760 176.300 -0.143 0.000 1.035 176 R CA 1.131 57.159 56.100 -0.121 0.000 1.289 176 R CB -2.523 27.708 30.300 -0.115 0.000 1.906 176 R HN 0.563 nan 8.270 nan 0.000 0.540 177 V N 0.867 120.673 119.914 -0.180 0.000 2.455 177 V HA 0.512 4.632 4.120 -0.000 0.000 0.273 177 V C 1.628 177.551 176.094 -0.286 0.000 1.045 177 V CA 0.434 62.605 62.300 -0.216 0.000 0.976 177 V CB 1.182 32.856 31.823 -0.249 0.000 0.993 177 V HN 0.387 nan 8.190 nan 0.000 0.475 178 G N 3.386 112.042 108.800 -0.239 0.000 2.508 178 G HA2 0.292 4.252 3.960 -0.000 0.000 0.278 178 G HA3 0.292 4.252 3.960 -0.000 0.000 0.278 178 G C -0.987 173.695 174.900 -0.363 0.000 1.389 178 G CA -0.746 44.210 45.100 -0.241 0.000 1.050 178 G HN 0.676 nan 8.290 nan 0.000 0.522 179 W N 0.283 121.503 121.300 -0.133 0.000 2.419 179 W HA 0.505 5.165 4.660 -0.000 0.000 0.312 179 W C 0.247 176.679 176.519 -0.145 0.000 1.323 179 W CA -0.212 57.048 57.345 -0.141 0.000 1.293 179 W CB 0.875 30.304 29.460 -0.052 0.000 1.324 179 W HN 0.069 nan 8.180 nan 0.000 0.512 180 K N 2.500 122.847 120.400 -0.088 0.000 2.123 180 K HA 0.438 4.758 4.320 -0.000 0.000 0.259 180 K C -0.060 176.692 176.600 0.253 0.000 0.960 180 K CA -1.100 55.173 56.287 -0.022 0.000 0.872 180 K CB 0.807 33.163 32.500 -0.241 0.000 1.079 180 K HN 0.119 nan 8.250 nan 0.000 0.440 181 R N 0.671 121.345 120.500 0.289 0.000 2.543 181 R HA 0.210 4.550 4.340 -0.000 0.000 0.277 181 R C -0.742 175.848 176.300 0.482 0.000 1.074 181 R CA -0.262 56.039 56.100 0.334 0.000 1.076 181 R CB 0.531 30.967 30.300 0.226 0.000 0.993 181 R HN 0.332 nan 8.270 nan 0.000 0.459 182 V N 4.013 124.215 119.914 0.480 0.000 2.488 182 V HA 0.280 4.400 4.120 -0.000 0.000 0.277 182 V C 0.487 176.804 176.094 0.372 0.000 1.046 182 V CA 0.033 62.601 62.300 0.448 0.000 0.986 182 V CB 1.093 33.162 31.823 0.410 0.000 0.989 182 V HN 1.003 nan 8.190 nan 0.000 0.475 183 T N 0.931 115.705 114.554 0.366 0.000 2.926 183 T HA 0.458 4.808 4.350 -0.000 0.000 0.289 183 T C 0.594 175.470 174.700 0.293 0.000 1.054 183 T CA 0.025 62.307 62.100 0.305 0.000 1.015 183 T CB 1.941 70.952 68.868 0.238 0.000 1.167 183 T HN 0.601 nan 8.240 nan 0.000 0.526 184 S N -0.573 115.154 115.700 0.044 0.000 2.559 184 S HA 0.435 4.905 4.470 -0.000 0.000 0.226 184 S C 0.576 174.576 174.600 -0.999 0.000 1.000 184 S CA 0.180 58.149 58.200 -0.384 0.000 0.948 184 S CB -0.523 62.676 63.200 -0.002 0.000 0.870 184 S HN 1.396 nan 8.310 nan 0.000 0.497 185 S N 0.393 115.712 115.700 -0.636 0.000 2.643 185 S HA 0.717 5.187 4.470 -0.000 0.000 0.270 185 S C -1.598 172.969 174.600 -0.054 0.000 1.166 185 S CA -1.010 56.848 58.200 -0.571 0.000 0.815 185 S CB 0.791 63.797 63.200 -0.324 0.000 1.139 185 S HN 0.278 nan 8.310 nan 0.000 0.472 186 I N 2.165 122.735 120.570 -0.001 0.000 2.436 186 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 186 I C -2.360 173.736 176.117 -0.034 0.000 1.010 186 I CA -2.361 58.962 61.300 0.038 0.000 1.098 186 I CB 2.514 40.557 38.000 0.072 0.000 1.266 186 I HN 0.545 nan 8.210 nan 0.000 0.434 187 P HA 0.201 nan 4.420 nan 0.000 0.260 187 P C 0.248 177.508 177.300 -0.067 0.000 1.651 187 P CA -0.039 63.033 63.100 -0.047 0.000 1.139 187 P CB 0.824 32.502 31.700 -0.036 0.000 1.756 188 S N 1.585 117.271 115.700 -0.023 0.000 2.355 188 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 188 S C 1.346 176.010 174.600 0.106 0.000 1.031 188 S CA 1.233 59.464 58.200 0.051 0.000 0.993 188 S CB -0.341 62.916 63.200 0.095 0.000 0.859 188 S HN 0.563 nan 8.310 nan 0.000 0.453 189 S N 1.590 117.325 115.700 0.059 0.000 2.930 189 S HA 0.401 4.871 4.470 -0.000 0.000 0.257 189 S C -0.063 174.564 174.600 0.045 0.000 1.208 189 S CA -0.540 57.693 58.200 0.055 0.000 1.233 189 S CB -0.580 62.640 63.200 0.032 0.000 0.900 189 S HN 0.134 nan 8.310 nan 0.000 0.472 190 V N -0.233 119.713 119.914 0.054 0.000 3.040 190 V HA 0.394 4.514 4.120 -0.000 0.000 0.312 190 V C 0.054 176.185 176.094 0.062 0.000 1.115 190 V CA -1.370 60.953 62.300 0.038 0.000 0.998 190 V CB 1.609 33.438 31.823 0.010 0.000 1.042 190 V HN 0.384 nan 8.190 nan 0.000 0.433 191 D N 3.628 124.058 120.400 0.049 0.000 2.533 191 D HA 0.010 4.650 4.640 -0.000 0.000 0.236 191 D C -1.352 175.000 176.300 0.086 0.000 1.137 191 D CA -0.772 53.265 54.000 0.063 0.000 0.867 191 D CB 1.840 42.666 40.800 0.043 0.000 1.170 191 D HN 0.304 nan 8.370 nan 0.000 0.474 192 P HA -0.179 nan 4.420 nan 0.000 0.220 192 P C 0.801 178.177 177.300 0.126 0.000 1.144 192 P CA 0.931 64.175 63.100 0.241 0.000 0.800 192 P CB 0.337 32.178 31.700 0.236 0.000 0.772 193 N N -0.116 118.630 118.700 0.078 0.000 2.270 193 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 193 N C 1.880 177.408 175.510 0.030 0.000 1.016 193 N CA 1.186 54.266 53.050 0.051 0.000 0.870 193 N CB -0.787 37.724 38.487 0.041 0.000 0.979 193 N HN 0.176 nan 8.380 nan 0.000 0.431 194 V N -0.430 119.496 119.914 0.019 0.000 2.488 194 V HA -0.046 4.074 4.120 -0.000 0.000 0.246 194 V C 2.098 178.177 176.094 -0.025 0.000 1.046 194 V CA 1.100 63.403 62.300 0.004 0.000 1.053 194 V CB -0.533 31.293 31.823 0.005 0.000 0.679 194 V HN -0.040 nan 8.190 nan 0.000 0.458 195 V N 1.868 121.738 119.914 -0.073 0.000 2.407 195 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 195 V C 2.474 178.502 176.094 -0.111 0.000 1.055 195 V CA 2.772 64.957 62.300 -0.192 0.000 1.049 195 V CB -1.324 30.168 31.823 -0.552 0.000 0.662 195 V HN 0.689 nan 8.190 nan 0.000 0.455 196 N N 0.138 118.819 118.700 -0.032 0.000 2.272 196 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 196 N C 1.877 177.396 175.510 0.014 0.000 1.014 196 N CA 1.590 54.649 53.050 0.014 0.000 0.870 196 N CB -0.162 38.354 38.487 0.049 0.000 0.975 196 N HN 0.712 nan 8.380 nan 0.000 0.433 197 T N -0.606 113.957 114.554 0.014 0.000 2.962 197 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 197 T C 1.719 176.448 174.700 0.048 0.000 1.088 197 T CA 0.954 63.071 62.100 0.029 0.000 1.127 197 T CB -0.345 68.543 68.868 0.033 0.000 0.883 197 T HN 0.424 nan 8.240 nan 0.000 0.493 198 I N -2.312 118.288 120.570 0.050 0.000 4.139 198 I HA 0.506 4.676 4.170 -0.000 0.000 0.320 198 I C 0.328 176.514 176.117 0.114 0.000 1.290 198 I CA -0.483 60.883 61.300 0.110 0.000 1.253 198 I CB 0.292 38.360 38.000 0.115 0.000 1.122 198 I HN 0.057 nan 8.210 nan 0.000 0.421 199 L N 3.374 124.616 121.223 0.033 0.000 2.297 199 L HA 0.585 4.925 4.340 -0.000 0.000 0.277 199 L C -1.839 175.031 176.870 -0.001 0.000 1.040 199 L CA -2.232 52.614 54.840 0.009 0.000 0.867 199 L CB 0.574 42.602 42.059 -0.053 0.000 1.244 199 L HN -0.130 nan 8.230 nan 0.000 0.433 200 P HA -0.044 nan 4.420 nan 0.000 0.216 200 P C -0.353 176.912 177.300 -0.059 0.000 1.153 200 P CA 1.520 64.586 63.100 -0.057 0.000 0.858 200 P CB 0.292 31.910 31.700 -0.137 0.000 0.789 201 A N -2.711 120.011 122.820 -0.164 0.000 2.544 201 A HA 0.641 4.961 4.320 -0.000 0.000 0.291 201 A C -1.269 176.204 177.584 -0.184 0.000 1.055 201 A CA -0.708 51.167 52.037 -0.270 0.000 0.651 201 A CB 0.869 19.500 19.000 -0.614 0.000 1.296 201 A HN -0.160 nan 8.150 nan 0.000 0.431 202 R N -0.309 120.118 120.500 -0.123 0.000 2.637 202 R HA 0.605 4.945 4.340 -0.000 0.000 0.291 202 R C -1.340 174.951 176.300 -0.015 0.000 0.963 202 R CA -0.782 55.293 56.100 -0.041 0.000 0.901 202 R CB 2.028 32.315 30.300 -0.022 0.000 1.160 202 R HN 0.652 nan 8.270 nan 0.000 0.457 203 L N 2.113 123.325 121.223 -0.018 0.000 2.275 203 L HA 0.567 4.907 4.340 -0.000 0.000 0.288 203 L C -0.853 175.949 176.870 -0.113 0.000 1.046 203 L CA 0.055 54.742 54.840 -0.255 0.000 0.805 203 L CB 1.502 43.466 42.059 -0.157 0.000 1.193 203 L HN 0.749 nan 8.230 nan 0.000 0.426 204 A N 5.580 128.278 122.820 -0.203 0.000 2.271 204 A HA 0.720 5.040 4.320 -0.000 0.000 0.317 204 A C -1.085 176.468 177.584 -0.053 0.000 1.245 204 A CA -0.527 51.455 52.037 -0.091 0.000 0.857 204 A CB 0.919 19.866 19.000 -0.089 0.000 1.175 204 A HN 0.532 nan 8.150 nan 0.000 0.512 205 V N 3.445 123.391 119.914 0.053 0.000 2.448 205 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 205 V C 0.247 176.423 176.094 0.137 0.000 1.025 205 V CA -0.541 61.814 62.300 0.092 0.000 0.859 205 V CB 1.486 33.450 31.823 0.236 0.000 0.988 205 V HN 0.974 nan 8.190 nan 0.000 0.431 206 R N 1.955 122.531 120.500 0.126 0.000 2.795 206 R HA 0.630 4.970 4.340 -0.000 0.000 0.275 206 R C -0.740 175.711 176.300 0.251 0.000 0.981 206 R CA -0.407 55.794 56.100 0.167 0.000 0.917 206 R CB 2.185 32.546 30.300 0.101 0.000 1.202 206 R HN 0.718 nan 8.270 nan 0.000 0.469 207 S N 0.342 116.197 115.700 0.257 0.000 2.480 207 S HA 0.071 4.541 4.470 -0.000 0.000 0.286 207 S C 1.158 175.853 174.600 0.159 0.000 1.180 207 S CA -0.289 58.083 58.200 0.288 0.000 1.075 207 S CB 1.377 64.675 63.200 0.164 0.000 0.996 207 S HN 0.700 nan 8.310 nan 0.000 0.487 208 S N 4.824 120.608 115.700 0.139 0.000 2.474 208 S HA 0.048 4.518 4.470 -0.000 0.000 0.235 208 S C 0.759 175.406 174.600 0.079 0.000 0.997 208 S CA 0.664 58.922 58.200 0.098 0.000 0.949 208 S CB -0.960 62.285 63.200 0.075 0.000 0.766 208 S HN 0.885 nan 8.310 nan 0.000 0.517 209 I N -3.404 117.215 120.570 0.081 0.000 3.102 209 I HA 0.594 4.764 4.170 -0.000 0.000 0.310 209 I C -1.626 174.517 176.117 0.043 0.000 1.246 209 I CA -1.451 59.883 61.300 0.057 0.000 0.979 209 I CB 2.092 40.125 38.000 0.056 0.000 1.267 209 I HN -0.295 nan 8.210 nan 0.000 0.451 210 K N 3.430 123.847 120.400 0.028 0.000 2.263 210 K HA 0.510 4.830 4.320 -0.000 0.000 0.272 210 K C -2.516 174.092 176.600 0.013 0.000 1.033 210 K CA -1.484 54.812 56.287 0.014 0.000 0.884 210 K CB 1.167 33.673 32.500 0.010 0.000 1.107 210 K HN 0.407 nan 8.250 nan 0.000 0.460 211 P HA 0.017 nan 4.420 nan 0.000 0.274 211 P C 0.885 178.188 177.300 0.006 0.000 1.256 211 P CA -0.419 62.687 63.100 0.010 0.000 0.795 211 P CB 0.480 32.182 31.700 0.002 0.000 1.038 212 T N -2.561 111.998 114.554 0.009 0.000 2.929 212 T HA 0.004 4.354 4.350 -0.000 0.000 0.271 212 T C 0.688 175.389 174.700 0.001 0.000 1.085 212 T CA 0.650 62.753 62.100 0.006 0.000 1.125 212 T CB -0.376 68.497 68.868 0.008 0.000 0.874 212 T HN 0.306 nan 8.240 nan 0.000 0.494 213 V N 0.425 120.338 119.914 -0.001 0.000 2.932 213 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 213 V C -0.669 175.418 176.094 -0.013 0.000 1.147 213 V CA -1.004 61.292 62.300 -0.005 0.000 0.951 213 V CB 2.207 34.029 31.823 -0.002 0.000 1.031 213 V HN 0.387 nan 8.190 nan 0.000 0.426 214 S N 4.611 120.300 115.700 -0.019 0.000 2.599 214 S HA 0.259 4.729 4.470 -0.000 0.000 0.303 214 S C -0.362 174.218 174.600 -0.033 0.000 1.267 214 S CA 0.911 59.090 58.200 -0.033 0.000 1.055 214 S CB -0.015 63.168 63.200 -0.029 0.000 0.790 214 S HN 1.076 nan 8.310 nan 0.000 0.500 215 D N 0.137 120.503 120.400 -0.056 0.000 2.664 215 D HA 0.444 5.084 4.640 -0.000 0.000 0.292 215 D C -1.159 175.097 176.300 -0.073 0.000 1.214 215 D CA -0.737 53.238 54.000 -0.041 0.000 0.932 215 D CB 0.822 41.612 40.800 -0.017 0.000 1.420 215 D HN 0.267 nan 8.370 nan 0.000 0.471 216 T N 1.002 115.542 114.554 -0.023 0.000 3.226 216 T HA 0.392 4.742 4.350 -0.000 0.000 0.378 216 T C -2.063 172.694 174.700 0.095 0.000 1.380 216 T CA -0.820 61.281 62.100 0.001 0.000 1.396 216 T CB 1.356 70.249 68.868 0.042 0.000 1.044 216 T HN 0.230 nan 8.240 nan 0.000 0.586 217 P HA 0.111 nan 4.420 nan 0.000 0.219 217 P C 0.880 178.417 177.300 0.394 0.000 1.146 217 P CA 0.805 64.091 63.100 0.310 0.000 0.808 217 P CB 0.347 32.310 31.700 0.439 0.000 0.779 218 G N -2.265 106.831 108.800 0.493 0.000 2.634 218 G HA2 0.493 4.453 3.960 -0.000 0.000 0.309 218 G HA3 0.493 4.453 3.960 -0.000 0.000 0.309 218 G C -1.647 173.434 174.900 0.300 0.000 1.299 218 G CA -0.557 44.725 45.100 0.304 0.000 0.798 218 G HN -0.308 nan 8.290 nan 0.000 0.490 219 K N -0.173 120.311 120.400 0.139 0.000 2.328 219 K HA 0.627 4.947 4.320 -0.000 0.000 0.246 219 K C -1.129 175.540 176.600 0.116 0.000 0.955 219 K CA -0.647 55.762 56.287 0.202 0.000 0.817 219 K CB 2.441 35.143 32.500 0.336 0.000 1.208 219 K HN 0.350 nan 8.250 nan 0.000 0.432 220 L N 2.718 123.878 121.223 -0.104 0.000 2.319 220 L HA 0.437 4.777 4.340 -0.000 0.000 0.281 220 L C -1.029 175.584 176.870 -0.428 0.000 1.005 220 L CA -0.887 53.842 54.840 -0.184 0.000 0.828 220 L CB 0.666 42.554 42.059 -0.284 0.000 1.227 220 L HN 0.454 nan 8.230 nan 0.000 0.415 221 Y N 1.993 122.192 120.300 -0.168 0.000 2.429 221 Y HA 0.514 5.064 4.550 0.000 0.000 0.342 221 Y C 0.018 175.824 175.900 -0.157 0.000 1.004 221 Y CA -0.698 57.315 58.100 -0.145 0.000 1.075 221 Y CB 2.369 40.806 38.460 -0.039 0.000 1.214 221 Y HN 0.153 nan 8.280 nan 0.000 0.455 222 V N 5.136 125.008 119.914 -0.070 0.000 2.472 222 V HA 0.350 4.470 4.120 -0.000 0.000 0.290 222 V C -0.132 175.824 176.094 -0.229 0.000 1.037 222 V CA -0.735 61.440 62.300 -0.208 0.000 0.908 222 V CB 1.454 33.013 31.823 -0.440 0.000 0.985 222 V HN 0.578 nan 8.190 nan 0.000 0.454 223 I N 4.727 125.159 120.570 -0.228 0.000 2.412 223 I HA 0.511 4.681 4.170 -0.000 0.000 0.279 223 I C 0.517 176.446 176.117 -0.312 0.000 1.063 223 I CA -0.186 60.980 61.300 -0.223 0.000 1.193 223 I CB 1.010 38.967 38.000 -0.072 0.000 1.370 223 I HN 0.676 nan 8.210 nan 0.000 0.479 224 A N 4.122 126.664 122.820 -0.463 0.000 2.293 224 A HA 0.792 5.112 4.320 -0.000 0.000 0.302 224 A C -0.088 177.372 177.584 -0.207 0.000 1.119 224 A CA -0.287 51.496 52.037 -0.422 0.000 0.823 224 A CB 1.062 19.669 19.000 -0.654 0.000 1.097 224 A HN 0.517 nan 8.150 nan 0.000 0.491 225 S N 0.818 116.526 115.700 0.013 0.000 2.668 225 S HA 0.659 5.129 4.470 -0.000 0.000 0.277 225 S C -0.576 174.119 174.600 0.159 0.000 1.170 225 S CA -0.513 57.762 58.200 0.125 0.000 0.994 225 S CB 0.849 64.168 63.200 0.200 0.000 1.051 225 S HN 0.912 nan 8.310 nan 0.000 0.484 226 M N 1.601 121.302 119.600 0.169 0.000 2.683 226 M HA 0.816 5.296 4.480 -0.000 0.000 0.274 226 M C -1.951 174.447 176.300 0.164 0.000 1.272 226 M CA -0.947 54.481 55.300 0.213 0.000 0.833 226 M CB 1.615 34.474 32.600 0.432 0.000 1.708 226 M HN 0.217 nan 8.290 nan 0.000 0.463 227 V N 2.289 122.291 119.914 0.147 0.000 2.540 227 V HA 0.561 4.681 4.120 -0.000 0.000 0.302 227 V C -0.472 175.836 176.094 0.356 0.000 1.035 227 V CA -0.617 61.797 62.300 0.191 0.000 0.873 227 V CB 1.736 33.666 31.823 0.178 0.000 0.992 227 V HN 0.724 nan 8.190 nan 0.000 0.428 228 L N 4.851 126.215 121.223 0.236 0.000 2.334 228 L HA 0.774 5.114 4.340 -0.000 0.000 0.275 228 L C -0.013 176.857 176.870 0.000 0.000 1.036 228 L CA -0.556 54.349 54.840 0.108 0.000 0.807 228 L CB 1.638 43.484 42.059 -0.355 0.000 1.231 228 L HN 0.672 nan 8.230 nan 0.000 0.438 229 R N 1.550 122.159 120.500 0.182 0.000 2.626 229 R HA 0.278 4.618 4.340 -0.000 0.000 0.274 229 R C -1.813 174.680 176.300 0.321 0.000 1.031 229 R CA -0.528 55.649 56.100 0.128 0.000 0.898 229 R CB 1.645 31.723 30.300 -0.370 0.000 1.222 229 R HN 0.703 nan 8.270 nan 0.000 0.455 230 D N 2.348 122.923 120.400 0.292 0.000 4.353 230 D HA -0.090 4.550 4.640 -0.000 0.000 0.242 230 D C -2.494 173.876 176.300 0.116 0.000 1.063 230 D CA 0.378 54.473 54.000 0.157 0.000 1.224 230 D CB -0.250 40.582 40.800 0.054 0.000 0.831 230 D HN 0.413 nan 8.370 nan 0.000 0.405 231 P HA 0.190 nan 4.420 nan 0.000 0.270 231 P C -0.258 176.910 177.300 -0.219 0.000 1.221 231 P CA -0.297 62.533 63.100 -0.450 0.000 0.788 231 P CB 0.814 32.258 31.700 -0.427 0.000 0.904 232 V N 0.734 120.502 119.914 -0.243 0.000 3.023 232 V HA 0.192 4.312 4.120 -0.000 0.000 0.294 232 V C -1.358 174.648 176.094 -0.147 0.000 1.324 232 V CA -0.868 61.352 62.300 -0.133 0.000 0.979 232 V CB 2.036 33.824 31.823 -0.059 0.000 1.093 232 V HN 0.533 nan 8.190 nan 0.000 0.434 233 D N 6.717 127.052 120.400 -0.108 0.000 2.487 233 D HA 0.129 4.769 4.640 -0.000 0.000 0.243 233 D C -1.662 174.577 176.300 -0.103 0.000 1.154 233 D CA -0.711 53.226 54.000 -0.104 0.000 0.876 233 D CB 2.177 42.934 40.800 -0.072 0.000 1.161 233 D HN 0.394 nan 8.370 nan 0.000 0.478 234 P HA -0.169 nan 4.420 nan 0.000 0.216 234 P C 1.367 178.613 177.300 -0.091 0.000 1.153 234 P CA 1.831 64.842 63.100 -0.147 0.000 0.858 234 P CB -0.117 31.475 31.700 -0.181 0.000 0.789 235 T N -3.384 111.131 114.554 -0.066 0.000 2.977 235 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 235 T C 1.600 176.292 174.700 -0.014 0.000 1.105 235 T CA 0.965 63.045 62.100 -0.033 0.000 1.116 235 T CB -1.095 67.755 68.868 -0.030 0.000 0.878 235 T HN 0.063 nan 8.240 nan 0.000 0.509 236 L N 0.092 121.304 121.223 -0.019 0.000 2.354 236 L HA 0.277 4.617 4.340 -0.000 0.000 0.212 236 L C 1.314 178.197 176.870 0.021 0.000 1.091 236 L CA -0.186 54.653 54.840 -0.001 0.000 0.828 236 L CB -0.503 41.550 42.059 -0.010 0.000 0.973 236 L HN 0.177 nan 8.230 nan 0.000 0.461 237 N N 1.746 120.458 118.700 0.019 0.000 2.434 237 N HA 0.027 4.767 4.740 -0.000 0.000 0.268 237 N C -0.141 175.450 175.510 0.134 0.000 1.256 237 N CA 0.520 53.610 53.050 0.068 0.000 0.914 237 N CB 0.446 38.951 38.487 0.030 0.000 1.088 237 N HN 0.241 nan 8.380 nan 0.000 0.478 238 T N 0.000 114.637 114.554 0.139 0.000 3.816 238 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 238 T CA 0.000 62.179 62.100 0.132 0.000 1.349 238 T CB 0.000 68.908 68.868 0.067 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658