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 3i1k_1_B DATA FIRST_RESID 25 DATA SEQUENCE KPITPHYGPG HITPDWCGFG DARSDcGNKH TPKSLDIPQE LcPKFSSRTG DATA SEQUENCE SSMFISMHWN NGSGFDAFDY SNcGVEKVFY EGVNFSPHRN YTcYQEGSSG DATA SEQUENCE WVSNKVGFYS KLYSMASTSR cIKLINLDPP TNFTNYRNGT cVGNGGTAKM DATA SEQUENCE PDNPQLVIFD AVTKLSTQFV LPNSSDGVSc TKHLVPFcYI DGGcFEMSGV DATA SEQUENCE cHPFGYYYES PSFYHGFYTN GTAGLHSYIc DYLEMKPGVY NATTFGKFLI DATA SEQUENCE YPTKSYcMDT MNYTVPVQAV QSIWSENRQS DDAIGQAcKS PYcIFYNKTK DATA SEQUENCE PYLAPNGADE NHGDEEVRQM MQGLLVNSSc VSPQGSTPLA LYSSEMIYIP DATA SEQUENCE NYGScPQYYK LF 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.629 176.600 0.048 0.000 0.988 25 K CA 0.000 56.296 56.287 0.015 0.000 0.838 25 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 26 P HA 0.164 nan 4.420 nan 0.000 0.271 26 P C -0.609 176.718 177.300 0.045 0.000 1.216 26 P CA -0.449 62.696 63.100 0.074 0.000 0.771 26 P CB 0.157 31.850 31.700 -0.011 0.000 0.864 27 I N -0.831 119.781 120.570 0.069 0.000 2.677 27 I HA 0.501 4.672 4.170 0.001 0.000 0.305 27 I C -0.002 176.147 176.117 0.054 0.000 0.988 27 I CA -0.201 61.124 61.300 0.042 0.000 1.260 27 I CB 0.472 38.487 38.000 0.026 0.000 1.410 27 I HN 0.089 nan 8.210 nan 0.000 0.523 28 T N 4.882 119.459 114.554 0.039 0.000 2.771 28 T HA 0.533 4.883 4.350 0.001 0.000 0.281 28 T C -2.429 172.298 174.700 0.046 0.000 0.982 28 T CA -0.909 61.218 62.100 0.045 0.000 0.978 28 T CB 1.067 69.955 68.868 0.032 0.000 0.930 28 T HN 0.521 nan 8.240 nan 0.000 0.447 29 P HA 0.120 nan 4.420 nan 0.000 0.268 29 P C -0.635 176.705 177.300 0.066 0.000 1.205 29 P CA -0.298 62.833 63.100 0.051 0.000 0.771 29 P CB 0.233 31.964 31.700 0.052 0.000 0.858 30 H N 2.269 121.319 119.070 -0.032 0.000 2.864 30 H HA 0.135 4.692 4.556 0.002 0.000 0.281 30 H C -0.710 174.586 175.328 -0.054 0.000 1.093 30 H CA -0.332 55.690 56.048 -0.045 0.000 1.453 30 H CB -0.391 29.313 29.762 -0.097 0.000 1.462 30 H HN 0.364 nan 8.280 nan 0.000 0.480 31 Y N 5.879 125.904 120.300 -0.458 0.000 2.713 31 Y HA 0.318 4.869 4.550 0.002 0.000 0.341 31 Y C 0.651 176.289 175.900 -0.436 0.000 1.167 31 Y CA 1.423 59.325 58.100 -0.330 0.000 1.503 31 Y CB -0.451 37.864 38.460 -0.241 0.000 1.199 31 Y HN 0.959 nan 8.280 nan 0.000 0.525 32 G N 5.811 113.988 108.800 -1.037 0.000 2.350 32 G HA2 0.063 4.023 3.960 0.001 0.000 0.282 32 G HA3 0.063 4.023 3.960 0.001 0.000 0.282 32 G C -3.353 170.649 174.900 -1.497 0.000 1.314 32 G CA -1.058 43.242 45.100 -1.333 0.000 0.915 32 G HN 0.398 nan 8.290 nan 0.000 0.499 33 P HA 0.579 nan 4.420 nan 0.000 0.276 33 P C 0.298 177.372 177.300 -0.378 0.000 1.261 33 P CA 0.528 63.254 63.100 -0.623 0.000 0.800 33 P CB 1.678 33.215 31.700 -0.272 0.000 1.066 34 G N -0.415 108.219 108.800 -0.276 0.000 2.600 34 G HA2 0.658 4.619 3.960 0.001 0.000 0.293 34 G HA3 0.658 4.619 3.960 0.001 0.000 0.293 34 G C -2.005 172.719 174.900 -0.293 0.000 1.408 34 G CA -0.711 44.185 45.100 -0.339 0.000 0.782 34 G HN 0.882 nan 8.290 nan 0.000 0.482 35 H N -2.299 116.557 119.070 -0.357 0.000 2.996 35 H HA 0.621 5.178 4.556 0.001 0.000 0.368 35 H C 0.386 175.647 175.328 -0.112 0.000 1.185 35 H CA -0.704 55.188 56.048 -0.260 0.000 1.160 35 H CB 1.651 31.023 29.762 -0.650 0.000 1.820 35 H HN 0.670 nan 8.280 nan 0.000 0.547 36 I N -0.733 119.903 120.570 0.110 0.000 4.035 36 I HA 0.268 4.439 4.170 0.001 0.000 0.321 36 I C -0.235 175.992 176.117 0.183 0.000 1.289 36 I CA 0.412 61.764 61.300 0.088 0.000 1.236 36 I CB 0.642 38.708 38.000 0.109 0.000 1.076 36 I HN 0.675 nan 8.210 nan 0.000 0.418 37 T N -2.195 112.530 114.554 0.285 0.000 2.926 37 T HA 0.566 4.916 4.350 0.001 0.000 0.289 37 T C -2.318 172.594 174.700 0.352 0.000 1.054 37 T CA -1.638 60.617 62.100 0.258 0.000 1.015 37 T CB 1.535 70.512 68.868 0.182 0.000 1.167 37 T HN -0.214 nan 8.240 nan 0.000 0.526 38 P HA 0.133 nan 4.420 nan 0.000 0.233 38 P C 0.061 177.428 177.300 0.112 0.000 1.167 38 P CA 0.489 63.704 63.100 0.191 0.000 0.770 38 P CB -0.124 31.633 31.700 0.095 0.000 0.837 39 D N 1.038 121.515 120.400 0.130 0.000 2.619 39 D HA 0.054 4.694 4.640 0.001 0.000 0.224 39 D C -0.564 175.823 176.300 0.145 0.000 1.133 39 D CA -0.514 53.523 54.000 0.061 0.000 1.017 39 D CB -0.377 40.457 40.800 0.056 0.000 1.077 39 D HN 0.170 nan 8.370 nan 0.000 0.503 40 W N 2.445 123.690 121.300 -0.091 0.000 2.975 40 W HA 0.623 5.283 4.660 0.001 0.000 0.342 40 W C -1.151 175.257 176.519 -0.185 0.000 1.168 40 W CA -1.289 55.997 57.345 -0.099 0.000 1.141 40 W CB 0.090 29.503 29.460 -0.078 0.000 1.445 40 W HN 0.233 nan 8.180 nan 0.000 0.560 41 C N 0.203 119.420 119.300 -0.138 0.000 3.291 41 C HA 1.011 5.472 4.460 0.001 0.000 0.316 41 C C -0.049 174.625 174.990 -0.527 0.000 1.391 41 C CA -0.019 58.655 59.018 -0.573 0.000 1.394 41 C CB 1.517 28.930 27.740 -0.545 0.000 1.744 41 C HN 1.204 nan 8.230 nan 0.000 0.461 42 G N -0.185 107.994 108.800 -1.035 0.000 2.605 42 G HA2 0.837 4.798 3.960 0.001 0.000 0.296 42 G HA3 0.837 4.798 3.960 0.001 0.000 0.296 42 G C -1.910 172.408 174.900 -0.969 0.000 1.304 42 G CA -0.589 43.767 45.100 -1.241 0.000 0.941 42 G HN 0.688 nan 8.290 nan 0.000 0.475 43 F N -0.121 119.766 119.950 -0.105 0.000 2.539 43 F HA 0.753 5.281 4.527 0.001 0.000 0.318 43 F C 0.668 176.801 175.800 0.555 0.000 1.135 43 F CA -0.121 58.041 58.000 0.269 0.000 0.915 43 F CB 2.717 41.753 39.000 0.060 0.000 1.176 43 F HN 0.875 nan 8.300 nan 0.000 0.440 44 G N 1.519 110.814 108.800 0.825 0.000 2.772 44 G HA2 0.564 4.524 3.960 0.001 0.000 0.284 44 G HA3 0.564 4.524 3.960 0.001 0.000 0.284 44 G C -1.830 173.354 174.900 0.474 0.000 1.217 44 G CA -0.477 44.986 45.100 0.605 0.000 0.831 44 G HN 0.517 nan 8.290 nan 0.000 0.523 45 D N -1.958 118.585 120.400 0.238 0.000 2.961 45 D HA 0.600 5.241 4.640 0.001 0.000 0.257 45 D C 1.740 178.089 176.300 0.082 0.000 1.211 45 D CA 0.457 54.547 54.000 0.150 0.000 1.066 45 D CB 0.299 41.166 40.800 0.112 0.000 1.291 45 D HN 0.805 nan 8.370 nan 0.000 0.629 46 A N -0.350 122.526 122.820 0.094 0.000 1.971 46 A HA -0.264 4.056 4.320 0.001 0.000 0.222 46 A C 2.011 179.673 177.584 0.130 0.000 1.182 46 A CA 2.040 54.140 52.037 0.105 0.000 0.649 46 A CB -0.988 18.122 19.000 0.182 0.000 0.818 46 A HN 0.476 nan 8.150 nan 0.000 0.458 47 R N 0.011 120.614 120.500 0.171 0.000 2.357 47 R HA -0.004 4.336 4.340 0.001 0.000 0.202 47 R C 0.867 177.236 176.300 0.114 0.000 1.047 47 R CA 1.014 57.241 56.100 0.213 0.000 1.034 47 R CB -0.109 30.375 30.300 0.307 0.000 0.875 47 R HN 0.650 nan 8.270 nan 0.000 0.473 48 S N -1.393 114.320 115.700 0.021 0.000 3.021 48 S HA 0.088 4.558 4.470 0.001 0.000 0.252 48 S C -0.667 173.890 174.600 -0.072 0.000 0.996 48 S CA -0.811 57.296 58.200 -0.155 0.000 1.084 48 S CB 0.498 63.377 63.200 -0.536 0.000 1.021 48 S HN -0.006 nan 8.310 nan 0.000 0.566 49 D N 0.925 121.314 120.400 -0.018 0.000 2.454 49 D HA 0.388 5.029 4.640 0.001 0.000 0.225 49 D C 0.566 176.852 176.300 -0.024 0.000 1.081 49 D CA -0.602 53.380 54.000 -0.030 0.000 0.864 49 D CB 0.820 41.583 40.800 -0.062 0.000 1.040 49 D HN 0.159 nan 8.370 nan 0.000 0.517 50 c N 2.706 121.297 118.600 -0.016 0.000 2.491 50 c HA 0.135 4.706 4.570 0.001 0.000 0.277 50 c C 2.339 176.417 174.090 -0.020 0.000 1.455 50 c CA 0.716 57.040 56.329 -0.009 0.000 1.758 50 c CB -1.049 41.462 42.510 0.002 0.000 1.745 50 c HN 0.794 nan 8.230 nan 0.000 0.558 51 G N 0.291 109.070 108.800 -0.035 0.000 2.572 51 G HA2 -0.104 3.857 3.960 0.001 0.000 0.216 51 G HA3 -0.104 3.857 3.960 0.001 0.000 0.216 51 G C 0.707 175.570 174.900 -0.061 0.000 1.133 51 G CA 0.041 45.114 45.100 -0.045 0.000 0.791 51 G HN 0.571 nan 8.290 nan 0.000 0.538 52 N N 1.105 119.766 118.700 -0.065 0.000 2.458 52 N HA -0.010 4.731 4.740 0.001 0.000 0.258 52 N C 1.644 177.090 175.510 -0.107 0.000 1.219 52 N CA 0.153 53.148 53.050 -0.091 0.000 0.902 52 N CB 0.782 39.228 38.487 -0.069 0.000 1.076 52 N HN 0.410 nan 8.380 nan 0.000 0.455 53 K N 2.916 123.201 120.400 -0.193 0.000 2.439 53 K HA -0.070 4.250 4.320 0.001 0.000 0.197 53 K C 0.409 176.891 176.600 -0.198 0.000 1.041 53 K CA 1.114 57.275 56.287 -0.211 0.000 0.970 53 K CB 0.016 32.356 32.500 -0.266 0.000 0.773 53 K HN 0.518 nan 8.250 nan 0.000 0.479 54 H N 1.120 120.165 119.070 -0.042 0.000 2.539 54 H HA 0.130 4.687 4.556 0.001 0.000 0.269 54 H C -0.072 175.246 175.328 -0.016 0.000 0.980 54 H CA 0.109 56.137 56.048 -0.032 0.000 1.152 54 H CB 0.056 29.788 29.762 -0.051 0.000 1.407 54 H HN 0.091 nan 8.280 nan 0.000 0.564 55 T N 4.315 118.913 114.554 0.072 0.000 2.934 55 T HA 0.014 4.365 4.350 0.001 0.000 0.306 55 T C -1.075 173.653 174.700 0.048 0.000 1.042 55 T CA -0.674 61.456 62.100 0.049 0.000 1.145 55 T CB 1.342 70.221 68.868 0.018 0.000 0.982 55 T HN 0.312 nan 8.240 nan 0.000 0.544 56 P HA 0.198 nan 4.420 nan 0.000 0.261 56 P C 0.811 178.144 177.300 0.056 0.000 1.268 56 P CA 0.068 63.194 63.100 0.043 0.000 0.833 56 P CB 0.368 32.087 31.700 0.032 0.000 1.231 57 K N 0.634 121.072 120.400 0.063 0.000 2.283 57 K HA -0.015 4.306 4.320 0.001 0.000 0.202 57 K C 1.717 178.373 176.600 0.093 0.000 1.048 57 K CA 1.550 57.874 56.287 0.061 0.000 0.948 57 K CB -0.230 32.292 32.500 0.036 0.000 0.742 57 K HN 0.246 nan 8.250 nan 0.000 0.458 58 S N 0.515 116.284 115.700 0.115 0.000 2.593 58 S HA 0.101 4.572 4.470 0.001 0.000 0.217 58 S C 0.871 175.587 174.600 0.193 0.000 0.966 58 S CA -0.169 58.129 58.200 0.164 0.000 0.914 58 S CB -0.218 63.041 63.200 0.099 0.000 0.776 58 S HN 0.069 nan 8.310 nan 0.000 0.523 59 L N 2.011 123.311 121.223 0.129 0.000 2.371 59 L HA 0.351 4.692 4.340 0.001 0.000 0.272 59 L C 0.388 177.328 176.870 0.117 0.000 1.124 59 L CA -0.443 54.461 54.840 0.106 0.000 0.816 59 L CB 0.674 42.761 42.059 0.048 0.000 1.129 59 L HN 0.041 nan 8.230 nan 0.000 0.448 60 D N 1.908 122.386 120.400 0.129 0.000 2.398 60 D HA 0.210 4.851 4.640 0.001 0.000 0.210 60 D C 0.121 176.412 176.300 -0.015 0.000 1.094 60 D CA 0.282 54.333 54.000 0.084 0.000 0.839 60 D CB 0.431 41.344 40.800 0.188 0.000 0.963 60 D HN 0.395 nan 8.370 nan 0.000 0.506 61 I N -2.777 117.773 120.570 -0.033 0.000 2.693 61 I HA 0.588 4.759 4.170 0.001 0.000 0.303 61 I C -2.730 173.378 176.117 -0.016 0.000 1.025 61 I CA -2.742 58.522 61.300 -0.059 0.000 1.086 61 I CB 1.976 39.873 38.000 -0.172 0.000 1.268 61 I HN -0.407 nan 8.210 nan 0.000 0.440 62 P HA 0.033 nan 4.420 nan 0.000 0.265 62 P C 0.026 177.348 177.300 0.037 0.000 1.193 62 P CA -0.001 63.116 63.100 0.029 0.000 0.765 62 P CB 0.731 32.457 31.700 0.043 0.000 0.823 63 Q N 3.152 122.969 119.800 0.030 0.000 2.170 63 Q HA -0.223 4.118 4.340 0.001 0.000 0.203 63 Q C 1.594 177.619 176.000 0.042 0.000 0.976 63 Q CA 1.518 57.338 55.803 0.028 0.000 0.858 63 Q CB -0.049 28.703 28.738 0.024 0.000 0.907 63 Q HN 0.578 nan 8.270 nan 0.000 0.433 64 E N -0.401 119.830 120.200 0.052 0.000 2.333 64 E HA -0.183 4.168 4.350 0.001 0.000 0.198 64 E C 1.075 177.728 176.600 0.088 0.000 1.007 64 E CA 0.623 57.059 56.400 0.060 0.000 0.845 64 E CB 0.052 29.788 29.700 0.060 0.000 0.766 64 E HN 0.317 nan 8.360 nan 0.000 0.507 65 L N 0.453 121.751 121.223 0.124 0.000 2.640 65 L HA 0.147 4.487 4.340 0.001 0.000 0.230 65 L C 1.798 178.796 176.870 0.213 0.000 1.123 65 L CA 0.040 55.006 54.840 0.209 0.000 0.900 65 L CB -0.262 42.005 42.059 0.348 0.000 1.146 65 L HN 0.280 nan 8.230 nan 0.000 0.484 66 c N 1.064 119.733 118.600 0.116 0.000 2.401 66 c HA -0.134 4.437 4.570 0.001 0.000 0.276 66 c C 0.116 174.272 174.090 0.110 0.000 1.233 66 c CA 0.870 57.260 56.329 0.102 0.000 1.753 66 c CB -1.263 41.271 42.510 0.041 0.000 2.029 66 c HN 0.372 nan 8.230 nan 0.000 0.478 67 P HA -0.110 nan 4.420 nan 0.000 0.223 67 P C 1.217 178.464 177.300 -0.088 0.000 1.144 67 P CA 1.338 64.431 63.100 -0.013 0.000 0.783 67 P CB -0.191 31.488 31.700 -0.033 0.000 0.771 68 K N -1.715 118.609 120.400 -0.126 0.000 2.418 68 K HA 0.101 4.422 4.320 0.001 0.000 0.195 68 K C 0.441 176.777 176.600 -0.440 0.000 1.035 68 K CA 0.301 56.317 56.287 -0.452 0.000 1.003 68 K CB -0.237 31.695 32.500 -0.947 0.000 0.793 68 K HN 0.248 nan 8.250 nan 0.000 0.494 69 F N 0.407 120.238 119.950 -0.199 0.000 2.422 69 F HA 0.203 4.731 4.527 0.002 0.000 0.333 69 F C 0.694 176.454 175.800 -0.067 0.000 1.095 69 F CA -0.818 57.112 58.000 -0.116 0.000 1.038 69 F CB 1.702 40.717 39.000 0.025 0.000 1.156 69 F HN -0.334 nan 8.300 nan 0.000 0.483 70 S N 2.434 118.185 115.700 0.086 0.000 2.461 70 S HA 0.694 5.165 4.470 0.001 0.000 0.322 70 S C -0.829 174.071 174.600 0.501 0.000 1.063 70 S CA -0.151 58.215 58.200 0.277 0.000 1.120 70 S CB 0.016 63.359 63.200 0.237 0.000 0.968 70 S HN 0.587 nan 8.310 nan 0.000 0.467 71 S N 3.360 119.228 115.700 0.280 0.000 2.541 71 S HA 0.678 5.149 4.470 0.001 0.000 0.271 71 S C -1.035 173.243 174.600 -0.537 0.000 1.133 71 S CA -0.893 57.351 58.200 0.073 0.000 0.876 71 S CB 1.933 65.233 63.200 0.167 0.000 1.105 71 S HN 0.828 nan 8.310 nan 0.000 0.470 72 R N 0.896 121.048 120.500 -0.580 0.000 2.548 72 R HA 0.444 4.785 4.340 0.001 0.000 0.280 72 R C -1.138 175.028 176.300 -0.224 0.000 1.061 72 R CA -0.313 55.392 56.100 -0.658 0.000 0.915 72 R CB 1.157 30.672 30.300 -1.308 0.000 1.210 72 R HN 0.626 nan 8.270 nan 0.000 0.442 73 T N 2.611 117.082 114.554 -0.139 0.000 2.849 73 T HA 0.196 4.547 4.350 0.001 0.000 0.289 73 T C 1.271 175.987 174.700 0.027 0.000 1.010 73 T CA 1.924 64.010 62.100 -0.024 0.000 1.161 73 T CB 0.601 69.444 68.868 -0.041 0.000 0.989 73 T HN 0.915 nan 8.240 nan 0.000 0.523 74 G N 2.643 111.509 108.800 0.110 0.000 2.225 74 G HA2 -0.264 3.697 3.960 0.001 0.000 0.254 74 G HA3 -0.264 3.697 3.960 0.001 0.000 0.254 74 G C 0.436 175.453 174.900 0.194 0.000 0.988 74 G CA 0.321 45.511 45.100 0.151 0.000 0.625 74 G HN 0.909 nan 8.290 nan 0.000 0.527 75 S N -0.547 115.276 115.700 0.205 0.000 2.745 75 S HA 0.882 5.352 4.470 0.001 0.000 0.292 75 S C 0.235 175.095 174.600 0.434 0.000 1.133 75 S CA 0.864 59.262 58.200 0.330 0.000 0.998 75 S CB 1.640 65.047 63.200 0.346 0.000 1.087 75 S HN 1.878 nan 8.310 nan 0.000 0.551 76 S N 0.989 117.018 115.700 0.548 0.000 2.588 76 S HA 0.392 4.862 4.470 0.001 0.000 0.269 76 S C 0.537 175.400 174.600 0.438 0.000 1.157 76 S CA -0.792 57.720 58.200 0.521 0.000 0.824 76 S CB 0.686 64.161 63.200 0.458 0.000 1.126 76 S HN 0.633 nan 8.310 nan 0.000 0.464 77 M N 0.371 120.063 119.600 0.154 0.000 2.254 77 M HA 0.093 4.574 4.480 0.001 0.000 0.265 77 M C 1.612 177.848 176.300 -0.108 0.000 1.066 77 M CA 1.421 56.704 55.300 -0.028 0.000 1.123 77 M CB -0.499 32.013 32.600 -0.147 0.000 1.388 77 M HN 0.765 nan 8.290 nan 0.000 0.425 78 F N 1.577 121.267 119.950 -0.434 0.000 2.113 78 F HA -0.154 4.373 4.527 0.001 0.000 0.297 78 F C 1.957 177.586 175.800 -0.285 0.000 1.103 78 F CA 1.472 58.932 58.000 -0.899 0.000 1.248 78 F CB -0.289 38.440 39.000 -0.452 0.000 0.999 78 F HN -0.057 nan 8.300 nan 0.000 0.475 79 I N -0.500 120.112 120.570 0.071 0.000 2.163 79 I HA -0.355 3.816 4.170 0.001 0.000 0.243 79 I C 2.394 178.560 176.117 0.082 0.000 1.085 79 I CA 1.740 63.139 61.300 0.165 0.000 1.347 79 I CB -0.740 37.464 38.000 0.339 0.000 1.044 79 I HN 0.046 nan 8.210 nan 0.000 0.408 80 S N 0.247 116.034 115.700 0.146 0.000 2.447 80 S HA -0.177 4.293 4.470 0.001 0.000 0.233 80 S C 1.844 176.380 174.600 -0.106 0.000 1.006 80 S CA 1.168 59.448 58.200 0.134 0.000 0.957 80 S CB -0.252 63.179 63.200 0.385 0.000 0.773 80 S HN 0.360 nan 8.310 nan 0.000 0.507 81 M N 0.867 120.296 119.600 -0.286 0.000 2.159 81 M HA -0.101 4.379 4.480 0.001 0.000 0.263 81 M C 1.584 177.517 176.300 -0.612 0.000 1.063 81 M CA 1.764 56.764 55.300 -0.499 0.000 1.110 81 M CB -0.133 31.987 32.600 -0.801 0.000 1.374 81 M HN 0.206 nan 8.290 nan 0.000 0.411 82 H N -2.350 116.371 119.070 -0.581 0.000 2.615 82 H HA 0.200 4.757 4.556 0.002 0.000 0.275 82 H C -0.382 174.380 175.328 -0.944 0.000 0.981 82 H CA 0.360 55.859 56.048 -0.915 0.000 1.252 82 H CB 0.282 29.072 29.762 -1.619 0.000 1.447 82 H HN 0.328 nan 8.280 nan 0.000 0.498 83 W N 1.970 123.093 121.300 -0.295 0.000 2.736 83 W HA 0.283 4.943 4.660 0.001 0.000 0.335 83 W C -0.081 176.364 176.519 -0.124 0.000 1.059 83 W CA -0.789 56.391 57.345 -0.275 0.000 1.226 83 W CB 1.089 30.204 29.460 -0.575 0.000 1.416 83 W HN -0.079 nan 8.180 nan 0.000 0.505 84 N N 1.709 120.509 118.700 0.166 0.000 2.408 84 N HA 0.069 4.809 4.740 0.001 0.000 0.260 84 N C 0.151 175.772 175.510 0.186 0.000 1.242 84 N CA -0.189 52.939 53.050 0.131 0.000 0.959 84 N CB 0.329 38.868 38.487 0.086 0.000 1.201 84 N HN 0.266 nan 8.380 nan 0.000 0.511 85 N N -0.110 118.675 118.700 0.143 0.000 2.374 85 N HA 0.255 4.996 4.740 0.001 0.000 0.241 85 N C 0.808 176.393 175.510 0.125 0.000 1.262 85 N CA 1.116 54.249 53.050 0.139 0.000 0.880 85 N CB 0.077 38.625 38.487 0.103 0.000 1.105 85 N HN 0.714 nan 8.380 nan 0.000 0.438 86 G N -0.046 108.818 108.800 0.106 0.000 2.698 86 G HA2 -0.172 3.789 3.960 0.001 0.000 0.225 86 G HA3 -0.172 3.789 3.960 0.001 0.000 0.225 86 G C -0.042 174.909 174.900 0.085 0.000 1.345 86 G CA -0.019 45.124 45.100 0.073 0.000 0.871 86 G HN 0.986 nan 8.290 nan 0.000 0.540 87 S N -1.234 114.491 115.700 0.042 0.000 3.533 87 S HA 0.090 4.561 4.470 0.001 0.000 0.347 87 S C 2.659 177.186 174.600 -0.121 0.000 1.101 87 S CA 2.403 60.614 58.200 0.020 0.000 1.009 87 S CB -1.367 61.907 63.200 0.123 0.000 0.916 87 S HN 2.915 nan 8.310 nan 0.000 0.496 88 G N -1.290 107.396 108.800 -0.191 0.000 2.176 88 G HA2 -0.277 3.684 3.960 0.001 0.000 0.253 88 G HA3 -0.277 3.684 3.960 0.001 0.000 0.253 88 G C -0.132 174.410 174.900 -0.596 0.000 0.979 88 G CA 0.142 44.993 45.100 -0.415 0.000 0.641 88 G HN 0.667 nan 8.290 nan 0.000 0.530 89 F N 1.262 121.127 119.950 -0.142 0.000 2.507 89 F HA 0.450 4.978 4.527 0.001 0.000 0.325 89 F C -0.364 175.435 175.800 -0.003 0.000 1.116 89 F CA -1.069 56.858 58.000 -0.122 0.000 0.930 89 F CB 1.754 40.642 39.000 -0.187 0.000 1.146 89 F HN -0.140 nan 8.300 nan 0.000 0.447 90 D N 3.495 124.026 120.400 0.219 0.000 2.393 90 D HA 0.364 5.005 4.640 0.001 0.000 0.232 90 D C -0.131 176.319 176.300 0.250 0.000 1.192 90 D CA 0.145 54.256 54.000 0.185 0.000 0.882 90 D CB 1.316 42.194 40.800 0.131 0.000 1.038 90 D HN 0.518 nan 8.370 nan 0.000 0.499 91 A N 2.858 125.823 122.820 0.242 0.000 2.304 91 A HA 0.667 4.987 4.320 0.001 0.000 0.301 91 A C -0.741 177.023 177.584 0.300 0.000 1.132 91 A CA -0.570 51.624 52.037 0.262 0.000 0.819 91 A CB 0.707 19.826 19.000 0.198 0.000 1.094 91 A HN 0.553 nan 8.150 nan 0.000 0.492 92 F N 0.791 120.799 119.950 0.097 0.000 2.588 92 F HA 0.340 4.868 4.527 0.001 0.000 0.314 92 F C -1.001 174.806 175.800 0.012 0.000 1.134 92 F CA -0.909 57.072 58.000 -0.031 0.000 0.961 92 F CB 1.884 40.733 39.000 -0.250 0.000 1.239 92 F HN 0.524 nan 8.300 nan 0.000 0.448 93 D N 5.834 125.845 120.400 -0.648 0.000 2.600 93 D HA 0.036 4.676 4.640 0.001 0.000 0.226 93 D C -0.465 175.355 176.300 -0.800 0.000 1.119 93 D CA 0.552 54.232 54.000 -0.533 0.000 1.051 93 D CB -0.526 40.072 40.800 -0.338 0.000 1.106 93 D HN 0.322 nan 8.370 nan 0.000 0.491 94 Y N 0.901 120.926 120.300 -0.459 0.000 2.805 94 Y HA 0.040 4.590 4.550 0.001 0.000 0.337 94 Y C 1.295 177.244 175.900 0.082 0.000 1.252 94 Y CA 0.593 58.665 58.100 -0.048 0.000 1.515 94 Y CB 0.619 39.333 38.460 0.423 0.000 1.305 94 Y HN 0.021 nan 8.280 nan 0.000 0.600 95 S N 3.298 119.188 115.700 0.316 0.000 2.590 95 S HA 0.463 4.933 4.470 0.001 0.000 0.286 95 S C -1.618 173.091 174.600 0.181 0.000 1.147 95 S CA -0.745 57.600 58.200 0.242 0.000 0.963 95 S CB 0.505 63.751 63.200 0.076 0.000 1.124 95 S HN 0.726 nan 8.310 nan 0.000 0.458 96 N N 1.550 120.370 118.700 0.201 0.000 3.046 96 N HA 0.642 5.383 4.740 0.001 0.000 0.243 96 N C -1.902 173.638 175.510 0.049 0.000 1.452 96 N CA -0.195 52.838 53.050 -0.029 0.000 0.882 96 N CB 1.886 40.082 38.487 -0.486 0.000 1.425 96 N HN 0.659 nan 8.380 nan 0.000 0.517 97 c N 0.015 118.583 118.600 -0.053 0.000 2.609 97 c HA 1.000 5.570 4.570 0.001 0.000 0.313 97 c C 0.110 174.167 174.090 -0.056 0.000 1.175 97 c CA -0.659 55.667 56.329 -0.006 0.000 1.434 97 c CB 0.780 43.284 42.510 -0.009 0.000 2.005 97 c HN 0.775 nan 8.230 nan 0.000 0.471 98 G N 1.521 110.326 108.800 0.008 0.000 2.503 98 G HA2 0.434 4.395 3.960 0.001 0.000 0.305 98 G HA3 0.434 4.395 3.960 0.001 0.000 0.305 98 G C -0.073 174.873 174.900 0.077 0.000 1.575 98 G CA -0.293 44.815 45.100 0.014 0.000 0.890 98 G HN 0.517 nan 8.290 nan 0.000 0.612 99 V N 0.654 120.617 119.914 0.083 0.000 2.295 99 V HA -0.041 4.080 4.120 0.001 0.000 0.246 99 V C 1.341 177.492 176.094 0.096 0.000 1.049 99 V CA 1.855 64.206 62.300 0.085 0.000 1.024 99 V CB -0.472 31.400 31.823 0.081 0.000 0.648 99 V HN 0.679 nan 8.190 nan 0.000 0.447 100 E N -0.023 120.274 120.200 0.161 0.000 2.204 100 E HA 0.524 4.875 4.350 0.001 0.000 0.276 100 E C -0.691 176.061 176.600 0.254 0.000 0.974 100 E CA -0.403 56.127 56.400 0.216 0.000 0.815 100 E CB 1.350 31.245 29.700 0.326 0.000 1.119 100 E HN 0.371 nan 8.360 nan 0.000 0.393 101 K N 1.405 121.957 120.400 0.254 0.000 2.482 101 K HA 0.459 4.780 4.320 0.001 0.000 0.251 101 K C -1.387 175.350 176.600 0.229 0.000 0.936 101 K CA -0.724 55.691 56.287 0.213 0.000 0.791 101 K CB 2.395 35.056 32.500 0.269 0.000 1.213 101 K HN 0.167 nan 8.250 nan 0.000 0.428 102 V N 3.791 123.780 119.914 0.125 0.000 2.378 102 V HA 0.428 4.549 4.120 0.001 0.000 0.288 102 V C -0.988 175.218 176.094 0.187 0.000 1.016 102 V CA -0.793 61.635 62.300 0.213 0.000 0.840 102 V CB 0.505 32.463 31.823 0.225 0.000 0.994 102 V HN 0.580 nan 8.190 nan 0.000 0.431 103 F N 4.588 124.768 119.950 0.383 0.000 2.415 103 F HA 0.516 5.044 4.527 0.001 0.000 0.348 103 F C -0.254 175.854 175.800 0.513 0.000 1.119 103 F CA -0.437 57.842 58.000 0.464 0.000 1.069 103 F CB 1.391 40.622 39.000 0.385 0.000 1.124 103 F HN 0.527 nan 8.300 nan 0.000 0.472 104 Y N 3.927 124.552 120.300 0.543 0.000 2.513 104 Y HA 0.407 4.957 4.550 0.001 0.000 0.341 104 Y C -1.216 174.897 175.900 0.355 0.000 1.075 104 Y CA -1.127 57.213 58.100 0.400 0.000 1.190 104 Y CB -0.067 38.613 38.460 0.368 0.000 1.111 104 Y HN 0.716 nan 8.280 nan 0.000 0.644 105 E N -0.337 119.973 120.200 0.183 0.000 2.449 105 E HA 0.839 5.190 4.350 0.001 0.000 0.278 105 E C 0.247 176.873 176.600 0.042 0.000 1.059 105 E CA -0.649 55.795 56.400 0.072 0.000 0.854 105 E CB 1.098 30.970 29.700 0.286 0.000 1.465 105 E HN 0.378 nan 8.360 nan 0.000 0.462 106 G N -0.657 108.179 108.800 0.059 0.000 3.134 106 G HA2 -0.239 3.722 3.960 0.001 0.000 0.195 106 G HA3 -0.239 3.722 3.960 0.001 0.000 0.195 106 G C 0.893 175.797 174.900 0.005 0.000 1.054 106 G CA 0.120 45.231 45.100 0.018 0.000 0.828 106 G HN 0.881 nan 8.290 nan 0.000 0.462 107 V N 2.119 121.913 119.914 -0.200 0.000 2.490 107 V HA -0.075 4.046 4.120 0.001 0.000 0.250 107 V C 2.297 178.197 176.094 -0.325 0.000 1.061 107 V CA 2.763 64.779 62.300 -0.472 0.000 1.064 107 V CB -0.461 30.757 31.823 -1.008 0.000 0.670 107 V HN 0.466 nan 8.190 nan 0.000 0.461 108 N N -0.561 118.087 118.700 -0.088 0.000 2.519 108 N HA -0.093 4.647 4.740 0.001 0.000 0.186 108 N C 0.299 175.973 175.510 0.273 0.000 1.062 108 N CA 0.930 54.076 53.050 0.160 0.000 0.910 108 N CB -0.190 38.427 38.487 0.217 0.000 0.958 108 N HN 0.589 nan 8.380 nan 0.000 0.445 109 F N 1.210 121.297 119.950 0.229 0.000 2.363 109 F HA 0.261 4.788 4.527 0.001 0.000 0.366 109 F C -0.145 175.789 175.800 0.223 0.000 1.083 109 F CA -0.457 57.715 58.000 0.286 0.000 1.176 109 F CB 0.514 39.803 39.000 0.481 0.000 1.432 109 F HN -0.288 nan 8.300 nan 0.000 0.482 110 S N 4.231 120.101 115.700 0.282 0.000 2.715 110 S HA 0.395 4.866 4.470 0.001 0.000 0.307 110 S C -1.934 172.825 174.600 0.265 0.000 1.119 110 S CA -1.284 57.095 58.200 0.299 0.000 0.937 110 S CB 1.843 65.194 63.200 0.251 0.000 1.150 110 S HN 0.234 nan 8.310 nan 0.000 0.521 111 P HA -0.167 nan 4.420 nan 0.000 0.218 111 P C 1.178 178.576 177.300 0.164 0.000 1.146 111 P CA 1.268 64.500 63.100 0.220 0.000 0.813 111 P CB -0.116 31.705 31.700 0.203 0.000 0.778 112 H N 0.442 119.592 119.070 0.132 0.000 2.437 112 H HA -0.161 4.396 4.556 0.001 0.000 0.296 112 H C 1.995 177.308 175.328 -0.024 0.000 1.121 112 H CA 1.614 57.699 56.048 0.061 0.000 1.255 112 H CB -0.186 29.640 29.762 0.105 0.000 1.366 112 H HN -0.100 nan 8.280 nan 0.000 0.512 113 R N 0.261 120.690 120.500 -0.120 0.000 2.127 113 R HA -0.107 4.234 4.340 0.001 0.000 0.238 113 R C 0.219 176.380 176.300 -0.232 0.000 1.134 113 R CA 1.025 56.948 56.100 -0.294 0.000 0.975 113 R CB -0.390 29.605 30.300 -0.509 0.000 0.865 113 R HN 0.547 nan 8.270 nan 0.000 0.447 114 N N -0.551 118.081 118.700 -0.113 0.000 2.725 114 N HA -0.276 4.465 4.740 0.001 0.000 0.251 114 N C -0.846 174.647 175.510 -0.029 0.000 1.031 114 N CA 0.930 53.947 53.050 -0.056 0.000 0.720 114 N CB -1.920 36.501 38.487 -0.111 0.000 0.930 114 N HN 0.389 nan 8.380 nan 0.000 0.543 115 Y N 0.195 120.421 120.300 -0.124 0.000 2.330 115 Y HA 0.526 5.077 4.550 0.002 0.000 0.336 115 Y C 0.377 176.281 175.900 0.007 0.000 1.036 115 Y CA -0.261 57.760 58.100 -0.133 0.000 1.125 115 Y CB 1.549 39.854 38.460 -0.258 0.000 1.194 115 Y HN 0.103 nan 8.280 nan 0.000 0.469 116 T N 4.526 118.764 114.554 -0.526 0.000 2.883 116 T HA 0.287 4.638 4.350 0.001 0.000 0.301 116 T C -0.462 173.903 174.700 -0.558 0.000 1.158 116 T CA -0.390 61.561 62.100 -0.248 0.000 1.007 116 T CB 1.214 70.123 68.868 0.068 0.000 1.186 116 T HN 0.937 nan 8.240 nan 0.000 0.499 117 c N 2.646 121.206 118.600 -0.066 0.000 2.426 117 c HA 0.521 5.092 4.570 0.001 0.000 0.318 117 c C 0.613 174.637 174.090 -0.109 0.000 1.451 117 c CA 0.159 56.441 56.329 -0.079 0.000 2.090 117 c CB -0.789 41.807 42.510 0.144 0.000 2.151 117 c HN 0.868 nan 8.230 nan 0.000 0.608 118 Y N 0.705 121.103 120.300 0.163 0.000 3.248 118 Y HA 0.353 4.904 4.550 0.001 0.000 0.373 118 Y C 1.753 177.731 175.900 0.132 0.000 1.239 118 Y CA 0.176 58.369 58.100 0.155 0.000 1.021 118 Y CB -0.171 38.407 38.460 0.197 0.000 1.195 118 Y HN 0.040 nan 8.280 nan 0.000 0.890 119 Q N 0.639 120.616 119.800 0.296 0.000 2.246 119 Q HA 0.004 4.345 4.340 0.001 0.000 0.202 119 Q C 1.399 177.490 176.000 0.152 0.000 0.883 119 Q CA -0.028 55.878 55.803 0.171 0.000 0.952 119 Q CB 0.265 29.088 28.738 0.142 0.000 1.078 119 Q HN 0.481 nan 8.270 nan 0.000 0.493 120 E N 0.223 120.535 120.200 0.188 0.000 2.204 120 E HA -0.065 4.286 4.350 0.001 0.000 0.194 120 E C 0.909 177.611 176.600 0.170 0.000 0.989 120 E CA 1.076 57.557 56.400 0.136 0.000 0.824 120 E CB -0.328 29.414 29.700 0.069 0.000 0.756 120 E HN 0.170 nan 8.360 nan 0.000 0.477 121 G N 0.605 109.544 108.800 0.232 0.000 2.804 121 G HA2 -0.331 3.630 3.960 0.001 0.000 0.230 121 G HA3 -0.331 3.630 3.960 0.001 0.000 0.230 121 G C 0.669 175.801 174.900 0.388 0.000 1.386 121 G CA 0.361 45.607 45.100 0.244 0.000 0.875 121 G HN 0.188 nan 8.290 nan 0.000 0.557 122 S N -0.073 115.823 115.700 0.326 0.000 2.372 122 S HA -0.232 4.238 4.470 0.001 0.000 0.227 122 S C 2.890 177.709 174.600 0.365 0.000 1.044 122 S CA 3.069 61.498 58.200 0.382 0.000 1.050 122 S CB -0.545 62.807 63.200 0.253 0.000 0.901 122 S HN 1.893 nan 8.310 nan 0.000 0.447 123 S N 1.203 117.047 115.700 0.239 0.000 2.399 123 S HA -0.024 4.447 4.470 0.001 0.000 0.231 123 S C 2.068 176.749 174.600 0.135 0.000 1.022 123 S CA 1.204 59.508 58.200 0.172 0.000 0.983 123 S CB -1.032 62.238 63.200 0.116 0.000 0.803 123 S HN 0.522 nan 8.310 nan 0.000 0.480 124 G N 0.046 108.917 108.800 0.118 0.000 2.432 124 G HA2 -0.134 3.827 3.960 0.001 0.000 0.219 124 G HA3 -0.134 3.827 3.960 0.001 0.000 0.219 124 G C 1.009 175.802 174.900 -0.178 0.000 1.135 124 G CA 0.580 45.656 45.100 -0.040 0.000 0.767 124 G HN 0.665 nan 8.290 nan 0.000 0.550 125 W N 0.084 121.521 121.300 0.229 0.000 2.518 125 W HA 0.135 4.795 4.660 0.001 0.000 0.273 125 W C 2.490 179.083 176.519 0.124 0.000 1.247 125 W CA 0.111 57.605 57.345 0.248 0.000 1.288 125 W CB -0.193 29.552 29.460 0.474 0.000 1.107 125 W HN -0.012 nan 8.180 nan 0.000 0.586 126 V N -0.314 119.767 119.914 0.279 0.000 2.343 126 V HA -0.306 3.814 4.120 0.001 0.000 0.247 126 V C 2.127 178.244 176.094 0.038 0.000 1.051 126 V CA 2.244 64.630 62.300 0.145 0.000 1.036 126 V CB -1.087 30.820 31.823 0.139 0.000 0.654 126 V HN 0.071 nan 8.190 nan 0.000 0.451 127 S N 0.463 116.175 115.700 0.020 0.000 2.368 127 S HA -0.155 4.316 4.470 0.001 0.000 0.224 127 S C 1.879 176.468 174.600 -0.017 0.000 1.029 127 S CA 1.298 59.491 58.200 -0.012 0.000 0.988 127 S CB -0.432 62.750 63.200 -0.030 0.000 0.838 127 S HN 0.613 nan 8.310 nan 0.000 0.462 128 N N 1.613 120.283 118.700 -0.050 0.000 2.120 128 N HA -0.098 4.643 4.740 0.001 0.000 0.188 128 N C 1.607 177.141 175.510 0.039 0.000 1.024 128 N CA 1.016 54.117 53.050 0.085 0.000 0.852 128 N CB -0.330 38.161 38.487 0.007 0.000 1.003 128 N HN 0.445 nan 8.380 nan 0.000 0.424 129 K N 0.994 121.205 120.400 -0.314 0.000 2.057 129 K HA -0.057 4.264 4.320 0.001 0.000 0.207 129 K C 1.806 178.281 176.600 -0.209 0.000 1.049 129 K CA 0.857 56.702 56.287 -0.737 0.000 0.931 129 K CB 0.024 32.140 32.500 -0.639 0.000 0.714 129 K HN -0.100 nan 8.250 nan 0.000 0.440 130 V N 0.758 120.618 119.914 -0.090 0.000 2.295 130 V HA -0.191 3.930 4.120 0.001 0.000 0.246 130 V C 2.421 178.478 176.094 -0.063 0.000 1.049 130 V CA 2.166 64.440 62.300 -0.042 0.000 1.024 130 V CB -0.962 30.848 31.823 -0.021 0.000 0.648 130 V HN 0.635 nan 8.190 nan 0.000 0.447 131 G N -0.785 108.009 108.800 -0.009 0.000 2.440 131 G HA2 -0.338 3.622 3.960 0.001 0.000 0.218 131 G HA3 -0.338 3.622 3.960 0.001 0.000 0.218 131 G C 1.549 176.333 174.900 -0.193 0.000 1.154 131 G CA 1.182 46.312 45.100 0.050 0.000 0.767 131 G HN 0.503 nan 8.290 nan 0.000 0.552 132 F N 0.438 119.971 119.950 -0.695 0.000 2.084 132 F HA 0.001 4.528 4.527 0.001 0.000 0.296 132 F C 2.499 177.796 175.800 -0.838 0.000 1.111 132 F CA 1.164 58.434 58.000 -1.216 0.000 1.224 132 F CB -0.342 37.995 39.000 -1.104 0.000 0.991 132 F HN 0.154 nan 8.300 nan 0.000 0.471 133 Y N 0.689 120.534 120.300 -0.759 0.000 2.224 133 Y HA -0.176 4.375 4.550 0.001 0.000 0.289 133 Y C 2.812 178.065 175.900 -1.078 0.000 1.146 133 Y CA 1.568 58.998 58.100 -1.118 0.000 1.182 133 Y CB -1.123 36.839 38.460 -0.829 0.000 0.983 133 Y HN 0.067 nan 8.280 nan 0.000 0.524 134 S N -0.180 115.259 115.700 -0.434 0.000 2.359 134 S HA -0.231 4.240 4.470 0.001 0.000 0.224 134 S C 2.000 176.344 174.600 -0.427 0.000 1.035 134 S CA 1.689 59.740 58.200 -0.249 0.000 1.018 134 S CB -0.278 62.863 63.200 -0.099 0.000 0.876 134 S HN 0.227 nan 8.310 nan 0.000 0.448 135 K N 1.402 121.523 120.400 -0.465 0.000 2.057 135 K HA 0.061 4.382 4.320 0.001 0.000 0.206 135 K C 1.954 178.230 176.600 -0.539 0.000 1.050 135 K CA 0.745 56.776 56.287 -0.427 0.000 0.935 135 K CB -0.772 31.559 32.500 -0.282 0.000 0.715 135 K HN 0.232 nan 8.250 nan 0.000 0.439 136 L N 0.055 120.767 121.223 -0.851 0.000 1.989 136 L HA -0.197 4.144 4.340 0.001 0.000 0.211 136 L C 1.821 178.364 176.870 -0.545 0.000 1.071 136 L CA 1.864 56.179 54.840 -0.875 0.000 0.749 136 L CB -0.778 40.439 42.059 -1.403 0.000 0.890 136 L HN 0.237 nan 8.230 nan 0.000 0.431 137 Y N -0.131 119.871 120.300 -0.497 0.000 2.200 137 Y HA -0.165 4.385 4.550 0.001 0.000 0.290 137 Y C 3.012 178.777 175.900 -0.225 0.000 1.137 137 Y CA 1.126 59.034 58.100 -0.320 0.000 1.163 137 Y CB -1.616 36.791 38.460 -0.088 0.000 0.988 137 Y HN 0.458 nan 8.280 nan 0.000 0.518 138 S N -0.612 114.868 115.700 -0.368 0.000 2.387 138 S HA -0.188 4.283 4.470 0.001 0.000 0.226 138 S C 1.981 176.455 174.600 -0.209 0.000 1.026 138 S CA 1.224 59.138 58.200 -0.477 0.000 0.972 138 S CB -0.713 61.954 63.200 -0.889 0.000 0.814 138 S HN 0.408 nan 8.310 nan 0.000 0.477 139 M N 1.748 121.222 119.600 -0.210 0.000 2.117 139 M HA 0.002 4.483 4.480 0.001 0.000 0.262 139 M C 2.769 179.035 176.300 -0.056 0.000 1.065 139 M CA 1.572 56.797 55.300 -0.125 0.000 1.114 139 M CB -0.778 31.737 32.600 -0.142 0.000 1.361 139 M HN 0.543 nan 8.290 nan 0.000 0.408 140 A N 0.448 123.246 122.820 -0.037 0.000 1.940 140 A HA -0.179 4.142 4.320 0.001 0.000 0.219 140 A C 2.253 179.898 177.584 0.101 0.000 1.176 140 A CA 2.126 54.206 52.037 0.072 0.000 0.631 140 A CB -0.992 18.123 19.000 0.192 0.000 0.814 140 A HN 0.609 nan 8.150 nan 0.000 0.446 141 S N -0.277 115.473 115.700 0.084 0.000 2.442 141 S HA -0.140 4.331 4.470 0.001 0.000 0.236 141 S C 1.575 176.193 174.600 0.029 0.000 1.007 141 S CA 1.883 60.127 58.200 0.073 0.000 0.965 141 S CB -1.039 62.216 63.200 0.092 0.000 0.773 141 S HN 0.851 nan 8.310 nan 0.000 0.504 142 T N -1.853 112.712 114.554 0.019 0.000 3.105 142 T HA 0.448 4.799 4.350 0.001 0.000 0.253 142 T C 0.349 175.064 174.700 0.026 0.000 1.047 142 T CA -0.365 61.742 62.100 0.011 0.000 0.944 142 T CB 0.053 68.920 68.868 -0.001 0.000 1.016 142 T HN 0.241 nan 8.240 nan 0.000 0.544 143 S N 0.377 116.102 115.700 0.041 0.000 2.638 143 S HA 0.632 5.103 4.470 0.001 0.000 0.302 143 S C 0.531 175.173 174.600 0.070 0.000 1.096 143 S CA -1.072 57.156 58.200 0.048 0.000 0.953 143 S CB 2.967 66.193 63.200 0.043 0.000 1.107 143 S HN 0.357 nan 8.310 nan 0.000 0.503 144 R N -0.299 120.241 120.500 0.066 0.000 2.140 144 R HA 0.322 4.663 4.340 0.001 0.000 0.200 144 R C -0.256 176.101 176.300 0.093 0.000 1.069 144 R CA 0.516 56.662 56.100 0.076 0.000 1.088 144 R CB -0.128 30.205 30.300 0.055 0.000 1.012 144 R HN 0.641 nan 8.270 nan 0.000 0.500 145 c N 1.649 120.298 118.600 0.082 0.000 2.341 145 c HA 0.594 5.165 4.570 0.001 0.000 0.338 145 c C -0.257 173.908 174.090 0.126 0.000 1.257 145 c CA -0.689 55.700 56.329 0.101 0.000 1.883 145 c CB 0.687 43.235 42.510 0.064 0.000 2.334 145 c HN 0.403 nan 8.230 nan 0.000 0.524 146 I N 3.091 123.782 120.570 0.202 0.000 2.499 146 I HA 0.484 4.654 4.170 0.001 0.000 0.288 146 I C -0.377 175.909 176.117 0.281 0.000 1.048 146 I CA -0.328 61.096 61.300 0.206 0.000 1.062 146 I CB 1.418 39.509 38.000 0.152 0.000 1.238 146 I HN 0.555 nan 8.210 nan 0.000 0.426 147 K N 6.264 126.820 120.400 0.260 0.000 2.535 147 K HA 0.421 4.741 4.320 0.001 0.000 0.250 147 K C -1.672 175.039 176.600 0.185 0.000 0.948 147 K CA -0.806 55.615 56.287 0.223 0.000 0.796 147 K CB 2.369 34.938 32.500 0.114 0.000 1.216 147 K HN 0.465 nan 8.250 nan 0.000 0.432 148 L N 6.750 128.043 121.223 0.117 0.000 2.410 148 L HA 0.345 4.686 4.340 0.001 0.000 0.273 148 L C -0.547 176.250 176.870 -0.122 0.000 1.144 148 L CA 0.298 55.008 54.840 -0.218 0.000 0.863 148 L CB 0.258 42.157 42.059 -0.267 0.000 1.140 148 L HN 0.566 nan 8.230 nan 0.000 0.463 149 I N 1.527 122.022 120.570 -0.124 0.000 2.785 149 I HA 0.568 4.738 4.170 0.001 0.000 0.302 149 I C -0.698 175.374 176.117 -0.075 0.000 1.069 149 I CA -0.968 60.297 61.300 -0.059 0.000 1.045 149 I CB 1.908 39.914 38.000 0.010 0.000 1.236 149 I HN 0.403 nan 8.210 nan 0.000 0.429 150 N N 4.452 123.121 118.700 -0.052 0.000 2.444 150 N HA 0.373 5.113 4.740 0.001 0.000 0.271 150 N C -0.706 174.786 175.510 -0.029 0.000 1.069 150 N CA -0.390 52.632 53.050 -0.048 0.000 0.965 150 N CB 1.539 40.005 38.487 -0.034 0.000 1.092 150 N HN 0.397 nan 8.380 nan 0.000 0.476 151 L N 1.781 122.982 121.223 -0.037 0.000 2.418 151 L HA 0.201 4.542 4.340 0.001 0.000 0.265 151 L C 0.813 177.682 176.870 -0.002 0.000 1.143 151 L CA -0.153 54.676 54.840 -0.020 0.000 0.809 151 L CB 0.188 42.224 42.059 -0.038 0.000 1.124 151 L HN 0.362 nan 8.230 nan 0.000 0.456 152 D N 2.980 123.385 120.400 0.008 0.000 2.423 152 D HA 0.135 4.776 4.640 0.001 0.000 0.238 152 D C -1.923 174.383 176.300 0.010 0.000 1.142 152 D CA -0.646 53.358 54.000 0.007 0.000 0.884 152 D CB 0.289 41.093 40.800 0.007 0.000 1.199 152 D HN 0.321 nan 8.370 nan 0.000 0.438 153 P HA 0.128 nan 4.420 nan 0.000 0.268 153 P C -2.399 174.850 177.300 -0.084 0.000 1.208 153 P CA -0.872 62.200 63.100 -0.046 0.000 0.777 153 P CB -0.329 31.331 31.700 -0.067 0.000 0.875 154 P HA 0.066 nan 4.420 nan 0.000 0.276 154 P C -0.246 176.984 177.300 -0.118 0.000 1.261 154 P CA -0.151 62.867 63.100 -0.137 0.000 0.800 154 P CB -0.039 31.489 31.700 -0.287 0.000 1.066 155 T N -1.014 113.518 114.554 -0.037 0.000 2.933 155 T HA -0.030 4.321 4.350 0.001 0.000 0.306 155 T C 0.678 175.366 174.700 -0.019 0.000 1.045 155 T CA -0.485 61.602 62.100 -0.021 0.000 1.143 155 T CB -0.379 68.494 68.868 0.007 0.000 1.003 155 T HN 0.481 nan 8.240 nan 0.000 0.540 156 N N 2.233 120.897 118.700 -0.060 0.000 2.441 156 N HA 0.247 4.988 4.740 0.001 0.000 0.251 156 N C -0.585 174.922 175.510 -0.005 0.000 1.242 156 N CA -0.146 52.822 53.050 -0.137 0.000 0.898 156 N CB 0.196 38.627 38.487 -0.095 0.000 1.100 156 N HN 0.724 nan 8.380 nan 0.000 0.443 157 F N -1.376 118.553 119.950 -0.036 0.000 2.711 157 F HA 0.596 5.124 4.527 0.001 0.000 0.313 157 F C -0.630 175.267 175.800 0.161 0.000 1.141 157 F CA -0.979 57.034 58.000 0.021 0.000 0.941 157 F CB 1.104 40.100 39.000 -0.006 0.000 1.349 157 F HN 0.388 nan 8.300 nan 0.000 0.464 158 T N -2.324 112.532 114.554 0.504 0.000 2.804 158 T HA 0.437 4.788 4.350 0.001 0.000 0.290 158 T C -0.799 174.242 174.700 0.568 0.000 1.099 158 T CA -1.109 61.276 62.100 0.474 0.000 1.011 158 T CB 1.378 70.379 68.868 0.221 0.000 1.291 158 T HN 0.934 nan 8.240 nan 0.000 0.523 159 N N 1.133 120.031 118.700 0.330 0.000 2.681 159 N HA -0.150 4.591 4.740 0.001 0.000 0.259 159 N C -0.996 174.738 175.510 0.373 0.000 1.066 159 N CA 1.111 54.301 53.050 0.234 0.000 0.717 159 N CB -1.503 37.093 38.487 0.182 0.000 0.885 159 N HN 0.884 nan 8.380 nan 0.000 0.547 160 Y N -1.830 118.587 120.300 0.194 0.000 2.655 160 Y HA 0.754 5.305 4.550 0.001 0.000 0.336 160 Y C -0.259 175.675 175.900 0.057 0.000 1.154 160 Y CA -1.465 56.708 58.100 0.123 0.000 1.055 160 Y CB 1.213 39.766 38.460 0.155 0.000 1.295 160 Y HN 0.171 nan 8.280 nan 0.000 0.465 161 R N 0.831 121.364 120.500 0.056 0.000 2.837 161 R HA 0.568 4.908 4.340 0.001 0.000 0.271 161 R C -1.529 174.883 176.300 0.187 0.000 0.993 161 R CA -1.030 55.078 56.100 0.013 0.000 0.931 161 R CB 1.394 31.694 30.300 -0.000 0.000 1.206 161 R HN 0.640 nan 8.270 nan 0.000 0.474 162 N N 0.175 118.975 118.700 0.167 0.000 2.508 162 N HA 0.150 4.891 4.740 0.001 0.000 0.264 162 N C 0.013 175.598 175.510 0.124 0.000 1.216 162 N CA 0.293 53.439 53.050 0.159 0.000 0.943 162 N CB 1.149 39.718 38.487 0.136 0.000 1.113 162 N HN 0.756 nan 8.380 nan 0.000 0.447 163 G N -0.192 108.679 108.800 0.120 0.000 2.544 163 G HA2 0.372 4.333 3.960 0.001 0.000 0.242 163 G HA3 0.372 4.333 3.960 0.001 0.000 0.242 163 G C 0.047 175.047 174.900 0.167 0.000 1.247 163 G CA -0.127 45.068 45.100 0.159 0.000 0.840 163 G HN 0.592 nan 8.290 nan 0.000 0.578 164 T N -2.553 112.128 114.554 0.212 0.000 2.887 164 T HA 0.554 4.904 4.350 0.001 0.000 0.292 164 T C -0.195 174.634 174.700 0.216 0.000 1.087 164 T CA -0.863 61.343 62.100 0.176 0.000 1.009 164 T CB 1.292 70.240 68.868 0.133 0.000 1.203 164 T HN 0.596 nan 8.240 nan 0.000 0.518 165 c N 1.133 119.777 118.600 0.074 0.000 2.335 165 c HA 0.639 5.210 4.570 0.001 0.000 0.363 165 c C 2.244 176.159 174.090 -0.292 0.000 1.198 165 c CA -0.236 56.004 56.329 -0.147 0.000 2.279 165 c CB 1.010 43.437 42.510 -0.139 0.000 2.334 165 c HN 0.881 nan 8.230 nan 0.000 0.559 166 V N -0.153 119.397 119.914 -0.608 0.000 3.590 166 V HA 0.285 4.406 4.120 0.001 0.000 0.265 166 V C 1.088 177.034 176.094 -0.247 0.000 1.239 166 V CA 0.711 62.804 62.300 -0.346 0.000 1.117 166 V CB -1.348 30.281 31.823 -0.324 0.000 0.818 166 V HN 0.955 nan 8.190 nan 0.000 0.451 167 G N 1.057 109.686 108.800 -0.284 0.000 2.554 167 G HA2 0.173 4.133 3.960 0.001 0.000 0.238 167 G HA3 0.173 4.133 3.960 0.001 0.000 0.238 167 G C 0.350 175.142 174.900 -0.180 0.000 1.259 167 G CA 0.444 45.410 45.100 -0.224 0.000 0.843 167 G HN 0.637 nan 8.290 nan 0.000 0.582 168 N N -0.440 118.171 118.700 -0.149 0.000 2.686 168 N HA -0.142 4.598 4.740 0.001 0.000 0.261 168 N C 1.363 176.820 175.510 -0.089 0.000 1.001 168 N CA 2.162 55.144 53.050 -0.113 0.000 0.764 168 N CB -1.167 37.246 38.487 -0.124 0.000 0.898 168 N HN 2.050 nan 8.380 nan 0.000 0.544 169 G N -0.951 107.803 108.800 -0.077 0.000 2.179 169 G HA2 -0.004 3.957 3.960 0.001 0.000 0.257 169 G HA3 -0.004 3.957 3.960 0.001 0.000 0.257 169 G C 1.376 176.243 174.900 -0.054 0.000 1.010 169 G CA 1.031 46.097 45.100 -0.057 0.000 0.736 169 G HN 1.881 nan 8.290 nan 0.000 0.513 170 G N -2.181 106.575 108.800 -0.075 0.000 2.159 170 G HA2 -0.002 3.959 3.960 0.001 0.000 0.227 170 G HA3 -0.002 3.959 3.960 0.001 0.000 0.227 170 G C 1.244 176.114 174.900 -0.050 0.000 0.986 170 G CA 1.543 46.605 45.100 -0.064 0.000 0.651 170 G HN 2.222 nan 8.290 nan 0.000 0.523 171 T N -2.009 112.509 114.554 -0.061 0.000 3.060 171 T HA 0.659 5.010 4.350 0.001 0.000 0.249 171 T C 1.357 176.031 174.700 -0.044 0.000 1.079 171 T CA 1.399 63.472 62.100 -0.044 0.000 1.013 171 T CB 0.448 69.287 68.868 -0.050 0.000 0.975 171 T HN 1.655 nan 8.240 nan 0.000 0.518 172 A N 1.598 124.368 122.820 -0.083 0.000 2.445 172 A HA 0.526 4.847 4.320 0.001 0.000 0.242 172 A C 0.303 177.925 177.584 0.064 0.000 1.075 172 A CA -0.460 51.528 52.037 -0.082 0.000 0.777 172 A CB 0.135 18.950 19.000 -0.308 0.000 1.013 172 A HN 0.378 nan 8.150 nan 0.000 0.493 173 K N 2.632 123.176 120.400 0.240 0.000 2.285 173 K HA 0.359 4.679 4.320 0.001 0.000 0.286 173 K C -0.032 176.873 176.600 0.509 0.000 1.072 173 K CA 0.013 56.502 56.287 0.335 0.000 0.913 173 K CB 0.294 33.010 32.500 0.359 0.000 1.067 173 K HN 0.740 nan 8.250 nan 0.000 0.479 174 M N 6.184 125.968 119.600 0.307 0.000 2.243 174 M HA 0.239 4.720 4.480 0.001 0.000 0.341 174 M C -1.954 174.423 176.300 0.129 0.000 1.130 174 M CA -1.417 53.995 55.300 0.187 0.000 1.162 174 M CB 0.639 33.301 32.600 0.103 0.000 1.497 174 M HN 0.458 nan 8.290 nan 0.000 0.456 175 P HA -0.084 nan 4.420 nan 0.000 0.263 175 P C -0.654 176.440 177.300 -0.344 0.000 1.175 175 P CA 0.380 63.029 63.100 -0.752 0.000 0.761 175 P CB 0.370 31.613 31.700 -0.760 0.000 0.794 176 D N 0.831 121.029 120.400 -0.336 0.000 2.317 176 D HA -0.049 4.592 4.640 0.001 0.000 0.211 176 D C 0.387 176.538 176.300 -0.249 0.000 0.966 176 D CA 1.467 55.355 54.000 -0.188 0.000 0.876 176 D CB -0.007 40.737 40.800 -0.093 0.000 0.927 176 D HN 0.318 nan 8.370 nan 0.000 0.519 177 N N 0.570 119.090 118.700 -0.300 0.000 2.480 177 N HA 0.191 4.932 4.740 0.001 0.000 0.289 177 N C -2.850 172.566 175.510 -0.157 0.000 1.073 177 N CA -1.781 51.115 53.050 -0.257 0.000 0.885 177 N CB 2.387 40.721 38.487 -0.256 0.000 1.421 177 N HN -0.249 nan 8.380 nan 0.000 0.503 178 P HA 0.128 nan 4.420 nan 0.000 0.274 178 P C -0.899 176.191 177.300 -0.351 0.000 1.231 178 P CA -0.311 62.619 63.100 -0.283 0.000 0.790 178 P CB 0.845 32.400 31.700 -0.242 0.000 0.951 179 Q N 1.779 121.233 119.800 -0.577 0.000 2.314 179 Q HA 0.339 4.679 4.340 0.001 0.000 0.257 179 Q C -1.157 174.557 176.000 -0.477 0.000 0.975 179 Q CA -0.368 55.093 55.803 -0.571 0.000 0.933 179 Q CB -0.150 28.048 28.738 -0.900 0.000 1.195 179 Q HN 0.327 nan 8.270 nan 0.000 0.426 180 L N 5.998 127.079 121.223 -0.237 0.000 2.305 180 L HA 0.582 4.922 4.340 0.001 0.000 0.281 180 L C -0.970 175.846 176.870 -0.091 0.000 1.085 180 L CA -0.402 54.335 54.840 -0.172 0.000 0.813 180 L CB 1.157 43.201 42.059 -0.024 0.000 1.157 180 L HN 0.564 nan 8.230 nan 0.000 0.436 181 V N 3.386 123.211 119.914 -0.147 0.000 2.769 181 V HA 0.679 4.800 4.120 0.001 0.000 0.312 181 V C -0.377 175.522 176.094 -0.325 0.000 1.061 181 V CA -0.718 61.489 62.300 -0.154 0.000 0.931 181 V CB 1.853 33.559 31.823 -0.195 0.000 1.010 181 V HN 0.670 nan 8.190 nan 0.000 0.433 182 I N 3.586 123.994 120.570 -0.271 0.000 2.418 182 I HA 0.488 4.658 4.170 0.001 0.000 0.287 182 I C -0.683 175.212 176.117 -0.370 0.000 1.008 182 I CA -0.211 60.866 61.300 -0.370 0.000 1.104 182 I CB 1.617 39.538 38.000 -0.131 0.000 1.264 182 I HN 0.555 nan 8.210 nan 0.000 0.438 183 F N 4.095 123.961 119.950 -0.140 0.000 2.399 183 F HA 0.154 4.682 4.527 0.001 0.000 0.342 183 F C 1.500 177.258 175.800 -0.070 0.000 1.106 183 F CA -0.316 57.656 58.000 -0.047 0.000 1.196 183 F CB 0.582 39.525 39.000 -0.095 0.000 1.163 183 F HN 0.515 nan 8.300 nan 0.000 0.547 184 D N 1.608 122.121 120.400 0.188 0.000 2.158 184 D HA -0.098 4.543 4.640 0.001 0.000 0.197 184 D C 0.530 176.870 176.300 0.066 0.000 0.995 184 D CA 1.392 55.448 54.000 0.093 0.000 0.846 184 D CB -0.028 40.826 40.800 0.091 0.000 0.941 184 D HN 0.445 nan 8.370 nan 0.000 0.456 185 A N -0.342 122.527 122.820 0.081 0.000 2.475 185 A HA 0.495 4.815 4.320 0.001 0.000 0.301 185 A C -0.416 177.185 177.584 0.028 0.000 1.059 185 A CA -0.674 51.392 52.037 0.047 0.000 0.710 185 A CB 1.664 20.689 19.000 0.043 0.000 1.288 185 A HN -0.100 nan 8.150 nan 0.000 0.408 186 V N 1.516 121.445 119.914 0.025 0.000 2.726 186 V HA 0.311 4.431 4.120 0.001 0.000 0.304 186 V C 0.851 176.932 176.094 -0.023 0.000 1.115 186 V CA 1.476 63.790 62.300 0.023 0.000 1.264 186 V CB 0.436 32.309 31.823 0.085 0.000 0.867 186 V HN 1.075 nan 8.190 nan 0.000 0.498 187 T N 4.996 119.500 114.554 -0.083 0.000 2.802 187 T HA 0.395 4.746 4.350 0.001 0.000 0.311 187 T C -1.105 173.481 174.700 -0.190 0.000 1.405 187 T CA -0.855 61.138 62.100 -0.178 0.000 1.016 187 T CB 1.622 70.275 68.868 -0.359 0.000 1.352 187 T HN 0.742 nan 8.240 nan 0.000 0.498 188 K N 3.328 123.619 120.400 -0.182 0.000 2.307 188 K HA 0.685 5.006 4.320 0.001 0.000 0.263 188 K C -1.664 174.802 176.600 -0.223 0.000 0.973 188 K CA -0.822 55.372 56.287 -0.154 0.000 0.846 188 K CB 0.794 33.244 32.500 -0.082 0.000 1.100 188 K HN 0.430 nan 8.250 nan 0.000 0.438 189 L N 2.266 123.335 121.223 -0.256 0.000 2.591 189 L HA 0.425 4.766 4.340 0.001 0.000 0.257 189 L C -1.943 174.787 176.870 -0.234 0.000 0.935 189 L CA -0.171 54.489 54.840 -0.300 0.000 0.873 189 L CB 2.122 43.845 42.059 -0.561 0.000 1.397 189 L HN 0.675 nan 8.230 nan 0.000 0.414 190 S N 2.088 117.683 115.700 -0.174 0.000 2.668 190 S HA 0.643 5.113 4.470 0.001 0.000 0.277 190 S C -0.975 173.579 174.600 -0.077 0.000 1.170 190 S CA -0.160 57.966 58.200 -0.123 0.000 0.994 190 S CB 1.353 64.501 63.200 -0.087 0.000 1.051 190 S HN 0.797 nan 8.310 nan 0.000 0.484 191 T N 3.456 117.985 114.554 -0.042 0.000 2.856 191 T HA 0.504 4.854 4.350 0.001 0.000 0.283 191 T C -0.949 173.790 174.700 0.065 0.000 1.008 191 T CA -0.409 61.704 62.100 0.023 0.000 0.997 191 T CB 1.338 70.244 68.868 0.064 0.000 0.992 191 T HN 0.647 nan 8.240 nan 0.000 0.454 192 Q N 2.775 122.598 119.800 0.039 0.000 2.243 192 Q HA 0.584 4.925 4.340 0.001 0.000 0.252 192 Q C -0.953 175.093 176.000 0.076 0.000 0.909 192 Q CA -0.639 55.159 55.803 -0.007 0.000 0.922 192 Q CB 0.964 29.671 28.738 -0.052 0.000 1.215 192 Q HN 0.665 nan 8.270 nan 0.000 0.427 193 F N -0.465 119.469 119.950 -0.027 0.000 2.611 193 F HA 0.831 5.359 4.527 0.001 0.000 0.324 193 F C -1.208 174.583 175.800 -0.015 0.000 1.061 193 F CA -1.243 56.730 58.000 -0.046 0.000 0.954 193 F CB 0.892 39.848 39.000 -0.073 0.000 1.301 193 F HN 0.127 nan 8.300 nan 0.000 0.482 194 V N 2.940 122.938 119.914 0.140 0.000 2.588 194 V HA 0.430 4.551 4.120 0.001 0.000 0.304 194 V C -0.500 175.623 176.094 0.048 0.000 1.042 194 V CA -0.797 61.527 62.300 0.039 0.000 0.877 194 V CB 1.757 33.583 31.823 0.005 0.000 0.996 194 V HN 0.718 nan 8.190 nan 0.000 0.425 195 L N 7.571 128.783 121.223 -0.019 0.000 2.265 195 L HA 0.497 4.838 4.340 0.001 0.000 0.289 195 L C -2.239 174.558 176.870 -0.121 0.000 1.033 195 L CA -1.594 53.089 54.840 -0.262 0.000 0.814 195 L CB 1.844 43.577 42.059 -0.543 0.000 1.203 195 L HN 0.405 nan 8.230 nan 0.000 0.423 196 P HA 0.121 nan 4.420 nan 0.000 0.276 196 P C -0.386 177.044 177.300 0.217 0.000 1.244 196 P CA -0.502 62.656 63.100 0.097 0.000 0.801 196 P CB 0.847 32.600 31.700 0.088 0.000 1.006 197 N N -0.773 118.004 118.700 0.129 0.000 2.412 197 N HA -0.011 4.730 4.740 0.001 0.000 0.184 197 N C -0.035 175.521 175.510 0.076 0.000 1.101 197 N CA -0.013 53.106 53.050 0.114 0.000 0.881 197 N CB -0.141 38.386 38.487 0.067 0.000 0.969 197 N HN 0.422 nan 8.380 nan 0.000 0.459 198 S N -2.616 113.128 115.700 0.074 0.000 2.588 198 S HA 0.597 5.068 4.470 0.001 0.000 0.269 198 S C -1.241 173.389 174.600 0.051 0.000 1.157 198 S CA -0.841 57.387 58.200 0.046 0.000 0.824 198 S CB 1.375 64.593 63.200 0.031 0.000 1.126 198 S HN 0.165 nan 8.310 nan 0.000 0.464 199 S N 0.896 116.617 115.700 0.035 0.000 2.511 199 S HA 0.396 4.866 4.470 0.001 0.000 0.233 199 S C -1.133 173.480 174.600 0.021 0.000 1.104 199 S CA -0.358 57.862 58.200 0.032 0.000 1.129 199 S CB -0.355 62.869 63.200 0.039 0.000 1.159 199 S HN 0.808 nan 8.310 nan 0.000 0.451 200 D N 3.300 123.710 120.400 0.017 0.000 2.904 200 D HA -0.172 4.469 4.640 0.001 0.000 0.231 200 D C 1.124 177.431 176.300 0.011 0.000 1.185 200 D CA 2.015 56.022 54.000 0.011 0.000 0.783 200 D CB -1.163 39.642 40.800 0.008 0.000 0.961 200 D HN 1.513 nan 8.370 nan 0.000 0.409 201 G N -1.207 107.600 108.800 0.012 0.000 2.234 201 G HA2 -0.356 3.605 3.960 0.001 0.000 0.260 201 G HA3 -0.356 3.605 3.960 0.001 0.000 0.260 201 G C 0.479 175.386 174.900 0.012 0.000 0.987 201 G CA 0.302 45.409 45.100 0.010 0.000 0.625 201 G HN 0.584 nan 8.290 nan 0.000 0.532 202 V N 2.138 122.061 119.914 0.015 0.000 2.432 202 V HA 0.553 4.674 4.120 0.001 0.000 0.275 202 V C 0.786 176.887 176.094 0.011 0.000 1.043 202 V CA -0.030 62.279 62.300 0.015 0.000 0.925 202 V CB 1.605 33.440 31.823 0.021 0.000 0.985 202 V HN 0.350 nan 8.190 nan 0.000 0.466 203 S N 3.619 119.324 115.700 0.007 0.000 2.510 203 S HA 0.130 4.601 4.470 0.001 0.000 0.279 203 S C 0.088 174.674 174.600 -0.023 0.000 1.284 203 S CA -0.426 57.776 58.200 0.003 0.000 1.059 203 S CB 0.213 63.417 63.200 0.007 0.000 0.901 203 S HN 0.832 nan 8.310 nan 0.000 0.491 204 c N 3.662 122.241 118.600 -0.036 0.000 2.125 204 c HA 0.273 4.844 4.570 0.001 0.000 0.355 204 c C 2.107 176.145 174.090 -0.088 0.000 1.047 204 c CA -0.862 55.380 56.329 -0.145 0.000 1.501 204 c CB -1.491 40.876 42.510 -0.238 0.000 1.783 204 c HN 1.044 nan 8.230 nan 0.000 0.455 205 T N -1.389 113.127 114.554 -0.063 0.000 3.043 205 T HA 0.026 4.377 4.350 0.001 0.000 0.263 205 T C 0.561 175.260 174.700 -0.003 0.000 1.094 205 T CA 0.602 62.696 62.100 -0.010 0.000 1.127 205 T CB 0.202 69.072 68.868 0.002 0.000 0.905 205 T HN 0.781 nan 8.240 nan 0.000 0.490 206 K N -0.281 120.077 120.400 -0.070 0.000 2.522 206 K HA 0.446 4.766 4.320 0.001 0.000 0.275 206 K C -1.727 174.746 176.600 -0.210 0.000 1.006 206 K CA -0.992 55.274 56.287 -0.036 0.000 0.890 206 K CB 1.513 34.014 32.500 0.001 0.000 1.475 206 K HN 0.183 nan 8.250 nan 0.000 0.441 207 H N 0.577 119.653 119.070 0.010 0.000 2.717 207 H HA 0.313 4.870 4.556 0.002 0.000 0.366 207 H C -1.298 174.039 175.328 0.014 0.000 1.132 207 H CA -0.959 55.097 56.048 0.014 0.000 1.180 207 H CB 2.304 32.056 29.762 -0.017 0.000 1.678 207 H HN 0.376 nan 8.280 nan 0.000 0.537 208 L N 3.970 125.292 121.223 0.165 0.000 2.262 208 L HA 0.359 4.700 4.340 0.001 0.000 0.288 208 L C -1.137 175.839 176.870 0.177 0.000 1.035 208 L CA -0.584 54.344 54.840 0.147 0.000 0.820 208 L CB 0.373 42.504 42.059 0.119 0.000 1.204 208 L HN 0.299 nan 8.230 nan 0.000 0.424 209 V N 7.623 127.619 119.914 0.136 0.000 2.588 209 V HA 0.589 4.710 4.120 0.001 0.000 0.304 209 V C -2.243 173.929 176.094 0.129 0.000 1.042 209 V CA -1.211 61.140 62.300 0.086 0.000 0.877 209 V CB 2.075 33.900 31.823 0.004 0.000 0.996 209 V HN 0.704 nan 8.190 nan 0.000 0.425 210 P HA 0.401 nan 4.420 nan 0.000 0.281 210 P C -1.280 176.065 177.300 0.075 0.000 1.249 210 P CA -0.389 62.709 63.100 -0.004 0.000 0.810 210 P CB 1.303 32.995 31.700 -0.014 0.000 1.008 211 F N 2.464 122.282 119.950 -0.221 0.000 2.659 211 F HA 0.401 4.929 4.527 0.001 0.000 0.342 211 F C -1.154 174.527 175.800 -0.199 0.000 1.168 211 F CA -0.246 57.631 58.000 -0.205 0.000 1.003 211 F CB 0.687 39.515 39.000 -0.288 0.000 1.267 211 F HN 0.310 nan 8.300 nan 0.000 0.463 212 c N 4.511 122.829 118.600 -0.470 0.000 2.562 212 c HA 0.886 5.457 4.570 0.001 0.000 0.332 212 c C -0.941 172.826 174.090 -0.538 0.000 1.201 212 c CA -0.789 55.168 56.329 -0.620 0.000 1.803 212 c CB 1.184 43.237 42.510 -0.761 0.000 2.328 212 c HN 0.831 nan 8.230 nan 0.000 0.500 213 Y N -1.719 118.130 120.300 -0.751 0.000 2.689 213 Y HA 0.784 5.335 4.550 0.001 0.000 0.333 213 Y C -1.385 173.968 175.900 -0.911 0.000 1.208 213 Y CA -1.594 56.132 58.100 -0.624 0.000 1.055 213 Y CB 0.513 38.553 38.460 -0.699 0.000 1.304 213 Y HN 0.484 nan 8.280 nan 0.000 0.455 214 I N 3.508 123.493 120.570 -0.975 0.000 2.354 214 I HA 0.249 4.420 4.170 0.001 0.000 0.286 214 I C -0.717 174.942 176.117 -0.763 0.000 1.007 214 I CA -0.615 60.082 61.300 -1.005 0.000 1.167 214 I CB 1.021 38.219 38.000 -1.338 0.000 1.320 214 I HN 0.742 nan 8.210 nan 0.000 0.458 215 D N 4.823 125.026 120.400 -0.328 0.000 2.478 215 D HA 0.416 5.056 4.640 0.001 0.000 0.274 215 D C 0.815 177.200 176.300 0.141 0.000 1.234 215 D CA -0.234 53.773 54.000 0.011 0.000 1.069 215 D CB 1.131 41.983 40.800 0.085 0.000 1.113 215 D HN 0.734 nan 8.370 nan 0.000 0.571 216 G N -1.679 107.207 108.800 0.142 0.000 2.215 216 G HA2 0.386 4.346 3.960 0.001 0.000 0.198 216 G HA3 0.386 4.346 3.960 0.001 0.000 0.198 216 G C 0.776 175.711 174.900 0.058 0.000 1.047 216 G CA 0.417 45.540 45.100 0.039 0.000 0.747 216 G HN 1.605 nan 8.290 nan 0.000 0.495 217 G N -1.482 107.379 108.800 0.102 0.000 2.698 217 G HA2 0.132 4.093 3.960 0.001 0.000 0.233 217 G HA3 0.132 4.093 3.960 0.001 0.000 0.233 217 G C 1.319 176.322 174.900 0.171 0.000 1.352 217 G CA 0.848 45.994 45.100 0.077 0.000 0.879 217 G HN 2.383 nan 8.290 nan 0.000 0.567 218 c N -1.746 116.934 118.600 0.134 0.000 2.702 218 c HA 0.581 5.152 4.570 0.001 0.000 0.411 218 c C 0.627 174.911 174.090 0.323 0.000 1.286 218 c CA -0.302 56.147 56.329 0.201 0.000 1.979 218 c CB -0.298 42.291 42.510 0.132 0.000 2.728 218 c HN 1.259 nan 8.230 nan 0.000 0.652 219 F N 1.956 122.042 119.950 0.227 0.000 2.347 219 F HA 0.377 4.905 4.527 0.001 0.000 0.366 219 F C 0.427 176.408 175.800 0.301 0.000 1.107 219 F CA -0.365 57.745 58.000 0.184 0.000 1.058 219 F CB 0.337 39.407 39.000 0.116 0.000 1.236 219 F HN 0.863 nan 8.300 nan 0.000 0.456 220 E N 6.784 126.946 120.200 -0.064 0.000 2.290 220 E HA 0.289 4.640 4.350 0.001 0.000 0.277 220 E C -1.030 175.622 176.600 0.086 0.000 1.035 220 E CA -0.116 56.314 56.400 0.049 0.000 0.873 220 E CB 0.708 30.408 29.700 0.001 0.000 1.029 220 E HN 0.687 nan 8.360 nan 0.000 0.419 221 M N 2.489 122.252 119.600 0.272 0.000 2.267 221 M HA 0.155 4.635 4.480 0.001 0.000 0.289 221 M C -0.267 176.159 176.300 0.210 0.000 1.043 221 M CA -0.520 54.941 55.300 0.269 0.000 0.928 221 M CB 2.087 34.914 32.600 0.378 0.000 1.613 221 M HN 0.449 nan 8.290 nan 0.000 0.450 222 S N 1.870 117.656 115.700 0.143 0.000 3.631 222 S HA -0.162 4.309 4.470 0.001 0.000 0.366 222 S C 0.940 175.593 174.600 0.087 0.000 0.993 222 S CA 0.977 59.242 58.200 0.108 0.000 1.167 222 S CB -1.506 61.763 63.200 0.115 0.000 0.909 222 S HN 1.412 nan 8.310 nan 0.000 0.478 223 G N -1.785 107.057 108.800 0.070 0.000 2.153 223 G HA2 -0.234 3.726 3.960 0.001 0.000 0.252 223 G HA3 -0.234 3.726 3.960 0.001 0.000 0.252 223 G C -0.013 174.905 174.900 0.029 0.000 0.994 223 G CA 0.093 45.220 45.100 0.045 0.000 0.698 223 G HN 1.389 nan 8.290 nan 0.000 0.521 224 V N -0.215 119.720 119.914 0.035 0.000 2.577 224 V HA 0.512 4.632 4.120 0.001 0.000 0.303 224 V C 0.273 176.312 176.094 -0.091 0.000 1.042 224 V CA -0.806 61.458 62.300 -0.059 0.000 0.872 224 V CB 1.873 33.638 31.823 -0.097 0.000 0.998 224 V HN 0.405 nan 8.190 nan 0.000 0.423 225 c N 6.222 124.759 118.600 -0.106 0.000 2.246 225 c HA 0.502 5.073 4.570 0.001 0.000 0.329 225 c C 0.273 174.343 174.090 -0.034 0.000 1.221 225 c CA -0.333 55.999 56.329 0.006 0.000 1.697 225 c CB -1.211 41.319 42.510 0.034 0.000 2.312 225 c HN 0.848 nan 8.230 nan 0.000 0.509 226 H N 4.980 124.210 119.070 0.267 0.000 2.472 226 H HA 0.342 4.898 4.556 0.001 0.000 0.335 226 H C -2.222 173.287 175.328 0.301 0.000 1.136 226 H CA -1.616 54.602 56.048 0.284 0.000 1.264 226 H CB 1.339 31.304 29.762 0.339 0.000 1.486 226 H HN 0.423 nan 8.280 nan 0.000 0.517 227 P HA 0.003 nan 4.420 nan 0.000 0.268 227 P C -0.658 176.765 177.300 0.205 0.000 1.205 227 P CA 0.210 63.359 63.100 0.082 0.000 0.771 227 P CB 0.217 31.901 31.700 -0.027 0.000 0.858 228 F N 3.047 122.902 119.950 -0.158 0.000 2.411 228 F HA 0.678 5.205 4.527 0.001 0.000 0.352 228 F C 0.313 175.929 175.800 -0.307 0.000 1.123 228 F CA 0.421 58.298 58.000 -0.205 0.000 1.044 228 F CB 1.042 39.810 39.000 -0.385 0.000 1.135 228 F HN 0.488 nan 8.300 nan 0.000 0.461 229 G N 4.427 113.033 108.800 -0.322 0.000 2.411 229 G HA2 0.479 4.440 3.960 0.001 0.000 0.295 229 G HA3 0.479 4.440 3.960 0.001 0.000 0.295 229 G C -2.348 172.704 174.900 0.253 0.000 1.542 229 G CA -0.447 44.591 45.100 -0.103 0.000 0.814 229 G HN 0.895 nan 8.290 nan 0.000 0.557 230 Y N -1.881 118.824 120.300 0.675 0.000 2.852 230 Y HA 0.773 5.323 4.550 0.001 0.000 0.350 230 Y C -1.304 174.945 175.900 0.581 0.000 1.272 230 Y CA -2.361 55.995 58.100 0.427 0.000 1.086 230 Y CB 0.469 39.005 38.460 0.126 0.000 1.408 230 Y HN 1.457 nan 8.280 nan 0.000 0.447 231 Y N -1.806 118.786 120.300 0.487 0.000 2.609 231 Y HA 0.787 5.338 4.550 0.001 0.000 0.336 231 Y C -2.128 174.021 175.900 0.415 0.000 1.129 231 Y CA -2.244 56.030 58.100 0.291 0.000 1.040 231 Y CB 0.836 39.172 38.460 -0.207 0.000 1.310 231 Y HN 0.563 nan 8.280 nan 0.000 0.460 232 Y N 1.439 121.989 120.300 0.416 0.000 2.334 232 Y HA 0.581 5.132 4.550 0.001 0.000 0.328 232 Y C 0.021 176.146 175.900 0.374 0.000 1.130 232 Y CA -1.713 56.650 58.100 0.437 0.000 1.163 232 Y CB 1.569 40.368 38.460 0.565 0.000 1.207 232 Y HN 0.741 nan 8.280 nan 0.000 0.471 233 E N 0.296 120.839 120.200 0.573 0.000 2.392 233 E HA 0.753 5.103 4.350 0.001 0.000 0.279 233 E C -1.427 175.397 176.600 0.374 0.000 0.964 233 E CA -1.019 55.679 56.400 0.496 0.000 0.777 233 E CB 2.328 32.304 29.700 0.460 0.000 1.249 233 E HN 0.469 nan 8.360 nan 0.000 0.449 234 S N 0.366 116.252 115.700 0.309 0.000 2.688 234 S HA 0.497 4.967 4.470 0.001 0.000 0.275 234 S C -2.332 172.318 174.600 0.083 0.000 1.175 234 S CA -1.084 57.150 58.200 0.057 0.000 0.818 234 S CB 1.079 64.133 63.200 -0.243 0.000 1.157 234 S HN 0.370 nan 8.310 nan 0.000 0.482 235 P HA 0.028 nan 4.420 nan 0.000 0.221 235 P C 0.817 178.151 177.300 0.057 0.000 1.145 235 P CA 1.394 64.508 63.100 0.023 0.000 0.795 235 P CB -0.028 31.663 31.700 -0.016 0.000 0.775 236 S N -2.955 112.797 115.700 0.086 0.000 2.741 236 S HA 0.370 4.840 4.470 0.001 0.000 0.247 236 S C -0.294 174.481 174.600 0.291 0.000 1.050 236 S CA -0.625 57.657 58.200 0.138 0.000 1.025 236 S CB -0.756 62.502 63.200 0.096 0.000 0.897 236 S HN -0.014 nan 8.310 nan 0.000 0.508 237 F N 1.050 121.086 119.950 0.143 0.000 2.635 237 F HA 0.631 5.159 4.527 0.001 0.000 0.314 237 F C -1.965 174.011 175.800 0.295 0.000 1.119 237 F CA -1.016 57.125 58.000 0.235 0.000 1.000 237 F CB 1.444 40.663 39.000 0.365 0.000 1.278 237 F HN 0.222 nan 8.300 nan 0.000 0.446 238 Y N 5.081 125.060 120.300 -0.535 0.000 2.441 238 Y HA 0.546 5.096 4.550 0.001 0.000 0.334 238 Y C -1.839 173.734 175.900 -0.546 0.000 1.061 238 Y CA -0.651 57.265 58.100 -0.306 0.000 1.032 238 Y CB 1.291 39.642 38.460 -0.182 0.000 1.266 238 Y HN 0.774 nan 8.280 nan 0.000 0.441 239 H N 3.560 122.136 119.070 -0.823 0.000 3.017 239 H HA 0.700 5.257 4.556 0.001 0.000 0.340 239 H C -0.909 173.861 175.328 -0.930 0.000 1.014 239 H CA -0.201 55.419 56.048 -0.715 0.000 1.341 239 H CB 1.640 31.071 29.762 -0.552 0.000 1.739 239 H HN 0.946 nan 8.280 nan 0.000 0.506 240 G N 2.798 111.062 108.800 -0.894 0.000 2.680 240 G HA2 0.504 4.465 3.960 0.001 0.000 0.290 240 G HA3 0.504 4.465 3.960 0.001 0.000 0.290 240 G C -2.118 172.744 174.900 -0.064 0.000 1.355 240 G CA -0.752 44.185 45.100 -0.271 0.000 0.903 240 G HN 0.443 nan 8.290 nan 0.000 0.474 241 F N -0.040 119.980 119.950 0.117 0.000 2.601 241 F HA 0.766 5.294 4.527 0.001 0.000 0.309 241 F C -2.039 173.778 175.800 0.029 0.000 1.089 241 F CA -1.281 56.651 58.000 -0.114 0.000 0.940 241 F CB 2.356 41.073 39.000 -0.473 0.000 1.273 241 F HN 0.587 nan 8.300 nan 0.000 0.450 242 Y N 3.115 122.660 120.300 -1.259 0.000 2.436 242 Y HA 0.517 5.067 4.550 0.001 0.000 0.327 242 Y C -1.487 173.753 175.900 -1.099 0.000 1.138 242 Y CA -0.403 57.111 58.100 -0.977 0.000 1.042 242 Y CB 1.886 39.877 38.460 -0.783 0.000 1.302 242 Y HN 0.782 nan 8.280 nan 0.000 0.439 243 T N 4.588 118.403 114.554 -1.231 0.000 2.971 243 T HA 0.303 4.654 4.350 0.001 0.000 0.304 243 T C -1.206 173.088 174.700 -0.677 0.000 1.038 243 T CA -0.482 61.178 62.100 -0.734 0.000 1.007 243 T CB 0.849 69.513 68.868 -0.341 0.000 1.055 243 T HN 0.695 nan 8.240 nan 0.000 0.451 244 N N 2.656 121.119 118.700 -0.394 0.000 2.365 244 N HA 0.325 5.066 4.740 0.001 0.000 0.257 244 N C 0.634 176.116 175.510 -0.048 0.000 1.287 244 N CA -0.103 52.844 53.050 -0.171 0.000 0.882 244 N CB 0.525 38.986 38.487 -0.043 0.000 1.250 244 N HN 0.758 nan 8.380 nan 0.000 0.507 245 G N -0.782 107.989 108.800 -0.049 0.000 2.611 245 G HA2 0.140 4.101 3.960 0.001 0.000 0.273 245 G HA3 0.140 4.101 3.960 0.001 0.000 0.273 245 G C -0.198 174.703 174.900 0.002 0.000 1.305 245 G CA -0.221 44.870 45.100 -0.016 0.000 1.010 245 G HN 0.231 nan 8.290 nan 0.000 0.509 246 T N 0.540 115.093 114.554 -0.001 0.000 2.928 246 T HA 0.413 4.764 4.350 0.001 0.000 0.305 246 T C 0.780 175.474 174.700 -0.010 0.000 1.035 246 T CA 0.349 62.448 62.100 -0.002 0.000 1.145 246 T CB 0.949 69.811 68.868 -0.009 0.000 0.963 246 T HN 0.823 nan 8.240 nan 0.000 0.545 247 A N 1.975 124.789 122.820 -0.010 0.000 2.425 247 A HA 0.604 4.925 4.320 0.001 0.000 0.249 247 A C 1.045 178.569 177.584 -0.100 0.000 1.084 247 A CA 0.084 52.086 52.037 -0.057 0.000 0.781 247 A CB -0.273 18.713 19.000 -0.024 0.000 1.019 247 A HN 1.603 nan 8.150 nan 0.000 0.490 248 G N 1.304 110.003 108.800 -0.168 0.000 2.244 248 G HA2 0.236 4.197 3.960 0.001 0.000 0.236 248 G HA3 0.236 4.197 3.960 0.001 0.000 0.236 248 G C -0.717 173.882 174.900 -0.502 0.000 1.632 248 G CA -0.559 44.340 45.100 -0.335 0.000 1.231 248 G HN 1.141 nan 8.290 nan 0.000 0.635 249 L N 3.836 124.900 121.223 -0.263 0.000 2.534 249 L HA 0.335 4.676 4.340 0.001 0.000 0.271 249 L C 0.449 177.209 176.870 -0.184 0.000 1.178 249 L CA 0.071 54.800 54.840 -0.185 0.000 0.907 249 L CB 0.023 42.043 42.059 -0.065 0.000 1.164 249 L HN 0.522 nan 8.230 nan 0.000 0.482 250 H N 3.353 122.457 119.070 0.058 0.000 2.473 250 H HA 0.459 5.016 4.556 0.001 0.000 0.327 250 H C -0.498 174.873 175.328 0.071 0.000 1.105 250 H CA -0.537 55.533 56.048 0.038 0.000 1.280 250 H CB 1.545 31.341 29.762 0.057 0.000 1.450 250 H HN 0.547 nan 8.280 nan 0.000 0.492 251 S N 2.295 118.057 115.700 0.104 0.000 2.521 251 S HA 0.150 4.621 4.470 0.001 0.000 0.295 251 S C -0.914 173.641 174.600 -0.076 0.000 1.098 251 S CA -0.714 57.518 58.200 0.053 0.000 0.999 251 S CB 1.512 64.699 63.200 -0.022 0.000 1.034 251 S HN 0.531 nan 8.310 nan 0.000 0.483 252 Y N 4.066 124.295 120.300 -0.118 0.000 2.452 252 Y HA 0.557 5.107 4.550 0.001 0.000 0.348 252 Y C -0.628 174.983 175.900 -0.482 0.000 0.985 252 Y CA -0.168 57.779 58.100 -0.255 0.000 1.214 252 Y CB 0.096 38.586 38.460 0.049 0.000 1.136 252 Y HN 0.512 nan 8.280 nan 0.000 0.523 253 I N 5.883 125.946 120.570 -0.845 0.000 2.509 253 I HA 0.350 4.520 4.170 0.001 0.000 0.293 253 I C -0.915 174.600 176.117 -1.004 0.000 1.020 253 I CA -0.732 60.049 61.300 -0.865 0.000 1.088 253 I CB 1.575 39.015 38.000 -0.933 0.000 1.267 253 I HN 0.533 nan 8.210 nan 0.000 0.430 254 c N 3.527 121.761 118.600 -0.611 0.000 2.417 254 c HA 0.470 5.041 4.570 0.001 0.000 0.324 254 c C -0.436 173.391 174.090 -0.438 0.000 1.240 254 c CA -0.747 55.254 56.329 -0.546 0.000 1.632 254 c CB 1.174 43.406 42.510 -0.462 0.000 2.241 254 c HN 0.602 nan 8.230 nan 0.000 0.499 255 D N 0.836 121.025 120.400 -0.352 0.000 2.181 255 D HA 0.419 5.060 4.640 0.001 0.000 0.248 255 D C -1.066 174.914 176.300 -0.535 0.000 1.020 255 D CA -0.002 53.871 54.000 -0.211 0.000 0.891 255 D CB 1.040 41.864 40.800 0.040 0.000 1.187 255 D HN 0.499 nan 8.370 nan 0.000 0.443 256 Y N 0.652 120.976 120.300 0.041 0.000 2.328 256 Y HA 0.392 4.943 4.550 0.001 0.000 0.336 256 Y C 0.049 175.941 175.900 -0.012 0.000 0.960 256 Y CA -0.754 57.368 58.100 0.036 0.000 1.134 256 Y CB 1.235 39.718 38.460 0.038 0.000 1.166 256 Y HN 0.017 nan 8.280 nan 0.000 0.464 257 L N 2.968 124.243 121.223 0.087 0.000 2.325 257 L HA 0.495 4.836 4.340 0.001 0.000 0.278 257 L C -0.144 176.772 176.870 0.077 0.000 1.023 257 L CA -0.938 53.938 54.840 0.060 0.000 0.811 257 L CB 2.030 44.127 42.059 0.063 0.000 1.249 257 L HN 0.590 nan 8.230 nan 0.000 0.431 258 E N 3.474 123.723 120.200 0.081 0.000 2.130 258 E HA 0.481 4.831 4.350 0.001 0.000 0.284 258 E C -1.199 175.431 176.600 0.050 0.000 1.018 258 E CA -0.371 56.067 56.400 0.062 0.000 0.817 258 E CB 0.924 30.656 29.700 0.053 0.000 1.078 258 E HN 0.482 nan 8.360 nan 0.000 0.396 259 M N 3.675 123.269 119.600 -0.010 0.000 2.395 259 M HA 0.365 4.846 4.480 0.001 0.000 0.307 259 M C -0.540 175.782 176.300 0.038 0.000 1.091 259 M CA -0.857 54.350 55.300 -0.155 0.000 0.919 259 M CB 2.333 34.662 32.600 -0.453 0.000 1.662 259 M HN 0.262 nan 8.290 nan 0.000 0.440 260 K N 2.726 123.180 120.400 0.089 0.000 2.168 260 K HA 0.363 4.684 4.320 0.001 0.000 0.258 260 K C -2.306 174.433 176.600 0.232 0.000 1.010 260 K CA -1.406 54.980 56.287 0.164 0.000 0.929 260 K CB 0.148 32.724 32.500 0.126 0.000 0.998 260 K HN 0.299 nan 8.250 nan 0.000 0.479 261 P HA 0.041 nan 4.420 nan 0.000 0.267 261 P C -0.073 177.280 177.300 0.089 0.000 1.200 261 P CA 0.192 63.405 63.100 0.189 0.000 0.772 261 P CB 0.861 32.670 31.700 0.182 0.000 0.855 262 G N 0.368 109.192 108.800 0.040 0.000 2.356 262 G HA2 0.210 4.171 3.960 0.001 0.000 0.288 262 G HA3 0.210 4.171 3.960 0.001 0.000 0.288 262 G C -1.718 173.070 174.900 -0.188 0.000 1.302 262 G CA -0.684 44.343 45.100 -0.121 0.000 0.887 262 G HN 0.394 nan 8.290 nan 0.000 0.521 263 V N 0.507 120.208 119.914 -0.356 0.000 2.472 263 V HA 0.756 4.877 4.120 0.001 0.000 0.290 263 V C -0.701 175.016 176.094 -0.627 0.000 1.037 263 V CA -0.272 61.825 62.300 -0.339 0.000 0.908 263 V CB 0.947 32.633 31.823 -0.228 0.000 0.985 263 V HN 0.645 nan 8.190 nan 0.000 0.454 264 Y N 1.929 121.886 120.300 -0.572 0.000 2.581 264 Y HA 0.517 5.067 4.550 0.001 0.000 0.345 264 Y C 0.081 175.569 175.900 -0.687 0.000 1.036 264 Y CA -1.027 56.659 58.100 -0.690 0.000 1.042 264 Y CB 2.025 39.788 38.460 -1.163 0.000 1.289 264 Y HN 0.497 nan 8.280 nan 0.000 0.471 265 N N 0.764 119.363 118.700 -0.168 0.000 2.405 265 N HA 0.696 5.437 4.740 0.001 0.000 0.299 265 N C -1.235 174.394 175.510 0.198 0.000 1.075 265 N CA -0.596 52.437 53.050 -0.028 0.000 0.884 265 N CB 1.810 40.311 38.487 0.023 0.000 1.194 265 N HN 0.722 nan 8.380 nan 0.000 0.491 266 A N 1.277 124.283 122.820 0.310 0.000 2.276 266 A HA 0.708 5.029 4.320 0.001 0.000 0.316 266 A C -0.444 177.155 177.584 0.026 0.000 1.229 266 A CA -0.282 51.958 52.037 0.339 0.000 0.851 266 A CB 0.333 19.572 19.000 0.397 0.000 1.165 266 A HN 0.526 nan 8.150 nan 0.000 0.513 267 T N 1.367 115.805 114.554 -0.194 0.000 2.886 267 T HA 0.514 4.865 4.350 0.001 0.000 0.292 267 T C -0.097 174.332 174.700 -0.452 0.000 1.012 267 T CA -0.307 61.537 62.100 -0.426 0.000 0.982 267 T CB 1.638 70.064 68.868 -0.736 0.000 1.018 267 T HN 0.678 nan 8.240 nan 0.000 0.451 268 T N 0.908 115.319 114.554 -0.238 0.000 2.922 268 T HA 0.488 4.839 4.350 0.001 0.000 0.285 268 T C 0.417 175.079 174.700 -0.063 0.000 1.005 268 T CA -0.594 61.491 62.100 -0.025 0.000 1.061 268 T CB 0.218 69.165 68.868 0.133 0.000 1.007 268 T HN 0.484 nan 8.240 nan 0.000 0.502 269 F N 1.943 122.021 119.950 0.214 0.000 2.710 269 F HA 0.313 4.841 4.527 0.001 0.000 0.298 269 F C 1.935 177.843 175.800 0.179 0.000 1.137 269 F CA 0.647 58.796 58.000 0.248 0.000 1.444 269 F CB 0.541 39.773 39.000 0.385 0.000 1.111 269 F HN 0.820 nan 8.300 nan 0.000 0.580 270 G N -0.646 108.326 108.800 0.287 0.000 4.426 270 G HA2 -0.122 3.839 3.960 0.001 0.000 0.182 270 G HA3 -0.122 3.839 3.960 0.001 0.000 0.182 270 G C 0.867 175.829 174.900 0.104 0.000 1.373 270 G CA -0.047 45.153 45.100 0.167 0.000 0.879 270 G HN 0.021 nan 8.290 nan 0.000 0.294 271 K N -0.202 120.213 120.400 0.025 0.000 2.365 271 K HA 0.539 4.860 4.320 0.001 0.000 0.195 271 K C -0.353 175.891 176.600 -0.594 0.000 1.079 271 K CA 0.059 56.127 56.287 -0.364 0.000 0.979 271 K CB 0.144 32.137 32.500 -0.844 0.000 0.929 271 K HN 0.244 nan 8.250 nan 0.000 0.523 272 F N 0.300 120.252 119.950 0.004 0.000 2.546 272 F HA 0.548 5.076 4.527 0.001 0.000 0.320 272 F C -0.600 175.188 175.800 -0.019 0.000 1.076 272 F CA -1.119 56.779 58.000 -0.170 0.000 0.928 272 F CB 1.861 40.582 39.000 -0.465 0.000 1.189 272 F HN -0.260 nan 8.300 nan 0.000 0.465 273 L N 4.044 125.188 121.223 -0.133 0.000 2.466 273 L HA 0.754 5.094 4.340 0.001 0.000 0.258 273 L C -1.576 174.915 176.870 -0.631 0.000 0.973 273 L CA -0.794 53.843 54.840 -0.338 0.000 0.826 273 L CB 2.379 44.362 42.059 -0.126 0.000 1.372 273 L HN 0.708 nan 8.230 nan 0.000 0.409 274 I N 0.893 120.951 120.570 -0.853 0.000 2.740 274 I HA 0.699 4.870 4.170 0.001 0.000 0.303 274 I C -1.599 174.426 176.117 -0.153 0.000 1.044 274 I CA -0.675 60.277 61.300 -0.579 0.000 1.064 274 I CB 2.133 39.667 38.000 -0.776 0.000 1.249 274 I HN 0.669 nan 8.210 nan 0.000 0.433 275 Y N 2.334 122.500 120.300 -0.224 0.000 2.504 275 Y HA 0.831 5.381 4.550 0.001 0.000 0.344 275 Y C -3.161 172.506 175.900 -0.388 0.000 1.023 275 Y CA -2.899 55.008 58.100 -0.322 0.000 1.020 275 Y CB 1.424 39.743 38.460 -0.235 0.000 1.282 275 Y HN 0.386 nan 8.280 nan 0.000 0.454 276 P HA 0.173 nan 4.420 nan 0.000 0.279 276 P C 0.204 177.333 177.300 -0.285 0.000 1.239 276 P CA -0.251 62.586 63.100 -0.438 0.000 0.789 276 P CB 1.987 33.370 31.700 -0.529 0.000 0.933 277 T N -1.070 113.348 114.554 -0.227 0.000 2.985 277 T HA 0.300 4.650 4.350 0.001 0.000 0.254 277 T C 0.389 175.015 174.700 -0.124 0.000 1.021 277 T CA 0.096 62.122 62.100 -0.122 0.000 0.957 277 T CB 0.137 68.932 68.868 -0.121 0.000 1.047 277 T HN 0.341 nan 8.240 nan 0.000 0.511 278 K N 1.063 121.364 120.400 -0.164 0.000 2.532 278 K HA 0.656 4.976 4.320 0.001 0.000 0.265 278 K C -1.308 175.193 176.600 -0.165 0.000 0.948 278 K CA -0.724 55.463 56.287 -0.167 0.000 0.842 278 K CB 2.488 34.861 32.500 -0.213 0.000 1.392 278 K HN 0.237 nan 8.250 nan 0.000 0.436 279 S N 0.048 115.665 115.700 -0.137 0.000 2.618 279 S HA 0.497 4.967 4.470 0.001 0.000 0.277 279 S C -1.474 173.047 174.600 -0.132 0.000 1.138 279 S CA -0.873 57.292 58.200 -0.058 0.000 0.844 279 S CB 0.593 63.862 63.200 0.116 0.000 1.127 279 S HN 0.483 nan 8.310 nan 0.000 0.474 280 Y N 0.795 121.136 120.300 0.069 0.000 2.425 280 Y HA 0.430 4.981 4.550 0.001 0.000 0.347 280 Y C 0.909 176.809 175.900 0.001 0.000 0.976 280 Y CA -0.522 57.602 58.100 0.040 0.000 1.190 280 Y CB 0.824 39.294 38.460 0.016 0.000 1.136 280 Y HN 0.924 nan 8.280 nan 0.000 0.517 281 c N 7.147 125.798 118.600 0.086 0.000 2.514 281 c HA 0.710 5.281 4.570 0.001 0.000 0.392 281 c C -0.382 173.673 174.090 -0.058 0.000 1.294 281 c CA -0.665 55.587 56.329 -0.128 0.000 1.957 281 c CB -1.429 41.031 42.510 -0.082 0.000 2.541 281 c HN 0.871 nan 8.230 nan 0.000 0.569 282 M N 5.612 125.131 119.600 -0.135 0.000 2.446 282 M HA 0.378 4.859 4.480 0.001 0.000 0.294 282 M C -0.863 175.403 176.300 -0.056 0.000 1.158 282 M CA -0.435 54.837 55.300 -0.047 0.000 0.899 282 M CB 2.178 34.764 32.600 -0.023 0.000 1.687 282 M HN 0.822 nan 8.290 nan 0.000 0.455 283 D N 0.589 120.982 120.400 -0.012 0.000 2.511 283 D HA 0.534 5.175 4.640 0.001 0.000 0.276 283 D C -0.738 175.567 176.300 0.008 0.000 1.220 283 D CA -0.361 53.636 54.000 -0.004 0.000 1.077 283 D CB 0.656 41.461 40.800 0.009 0.000 1.126 283 D HN 0.427 nan 8.370 nan 0.000 0.583 284 T N -0.220 114.343 114.554 0.016 0.000 2.841 284 T HA 0.504 4.855 4.350 0.001 0.000 0.285 284 T C -0.231 174.488 174.700 0.032 0.000 0.991 284 T CA -0.768 61.346 62.100 0.022 0.000 0.966 284 T CB 0.830 69.710 68.868 0.021 0.000 0.962 284 T HN 0.470 nan 8.240 nan 0.000 0.438 285 M N 1.858 121.482 119.600 0.040 0.000 2.537 285 M HA 0.639 5.120 4.480 0.001 0.000 0.324 285 M C 0.357 176.695 176.300 0.062 0.000 1.187 285 M CA -0.750 54.582 55.300 0.054 0.000 0.993 285 M CB 1.156 33.795 32.600 0.064 0.000 1.666 285 M HN 0.143 nan 8.290 nan 0.000 0.461 286 N N -0.308 118.441 118.700 0.081 0.000 2.424 286 N HA 0.086 4.826 4.740 0.001 0.000 0.178 286 N C -1.110 174.484 175.510 0.140 0.000 1.060 286 N CA 0.651 53.755 53.050 0.090 0.000 0.901 286 N CB 0.213 38.748 38.487 0.080 0.000 0.979 286 N HN 0.643 nan 8.380 nan 0.000 0.451 287 Y N 0.948 121.253 120.300 0.009 0.000 2.369 287 Y HA 0.270 4.822 4.550 0.003 0.000 0.337 287 Y C -0.288 175.609 175.900 -0.005 0.000 0.961 287 Y CA -0.893 57.210 58.100 0.005 0.000 1.186 287 Y CB 0.579 39.040 38.460 0.002 0.000 1.139 287 Y HN -0.171 nan 8.280 nan 0.000 0.494 288 T N 5.667 120.095 114.554 -0.211 0.000 2.871 288 T HA 0.200 4.551 4.350 0.001 0.000 0.296 288 T C -0.472 174.035 174.700 -0.321 0.000 0.998 288 T CA 0.132 62.105 62.100 -0.210 0.000 1.162 288 T CB 0.107 68.874 68.868 -0.168 0.000 0.947 288 T HN 0.384 nan 8.240 nan 0.000 0.536 289 V N 7.584 127.393 119.914 -0.175 0.000 2.483 289 V HA 0.353 4.474 4.120 0.001 0.000 0.297 289 V C -2.124 173.900 176.094 -0.117 0.000 1.027 289 V CA -2.158 59.993 62.300 -0.248 0.000 0.855 289 V CB 1.829 33.471 31.823 -0.301 0.000 0.995 289 V HN 0.696 nan 8.190 nan 0.000 0.424 290 P HA 0.132 nan 4.420 nan 0.000 0.268 290 P C -0.113 177.273 177.300 0.143 0.000 1.205 290 P CA 0.251 63.402 63.100 0.085 0.000 0.771 290 P CB 0.944 32.723 31.700 0.131 0.000 0.858 291 V N 1.075 121.091 119.914 0.169 0.000 3.214 291 V HA 0.384 4.504 4.120 0.001 0.000 0.306 291 V C -0.106 176.094 176.094 0.175 0.000 1.078 291 V CA -0.408 62.036 62.300 0.241 0.000 1.077 291 V CB 0.234 32.263 31.823 0.343 0.000 1.121 291 V HN 0.454 nan 8.190 nan 0.000 0.468 292 Q N 0.972 120.924 119.800 0.253 0.000 2.337 292 Q HA 0.786 5.127 4.340 0.001 0.000 0.270 292 Q C -0.803 175.345 176.000 0.246 0.000 1.043 292 Q CA -0.533 55.405 55.803 0.224 0.000 0.794 292 Q CB 2.163 31.117 28.738 0.359 0.000 1.281 292 Q HN 1.209 nan 8.270 nan 0.000 0.446 293 A N 1.992 124.889 122.820 0.128 0.000 2.371 293 A HA 0.731 5.051 4.320 0.001 0.000 0.311 293 A C -1.019 176.765 177.584 0.332 0.000 1.068 293 A CA -0.555 51.602 52.037 0.200 0.000 0.744 293 A CB 1.402 20.325 19.000 -0.129 0.000 1.239 293 A HN 0.468 nan 8.150 nan 0.000 0.435 294 V N 2.458 122.604 119.914 0.386 0.000 2.435 294 V HA 0.323 4.444 4.120 0.001 0.000 0.290 294 V C 0.317 176.671 176.094 0.435 0.000 1.030 294 V CA -0.641 61.841 62.300 0.304 0.000 0.881 294 V CB 1.530 33.423 31.823 0.117 0.000 0.983 294 V HN 1.035 nan 8.190 nan 0.000 0.445 295 Q N 3.114 123.114 119.800 0.334 0.000 2.269 295 Q HA 0.015 4.356 4.340 0.001 0.000 0.300 295 Q C 0.011 176.250 176.000 0.399 0.000 1.070 295 Q CA 0.918 56.965 55.803 0.407 0.000 0.957 295 Q CB 0.634 29.548 28.738 0.293 0.000 1.131 295 Q HN 0.844 nan 8.270 nan 0.000 0.377 296 S N 5.927 121.773 115.700 0.244 0.000 2.601 296 S HA 0.672 5.142 4.470 0.001 0.000 0.312 296 S C -0.665 173.874 174.600 -0.102 0.000 1.107 296 S CA -0.751 57.476 58.200 0.045 0.000 1.129 296 S CB -0.582 62.553 63.200 -0.107 0.000 0.982 296 S HN 0.585 nan 8.310 nan 0.000 0.469 297 I N 0.632 121.134 120.570 -0.114 0.000 3.279 297 I HA 0.761 4.932 4.170 0.001 0.000 0.315 297 I C -1.067 174.824 176.117 -0.375 0.000 1.187 297 I CA -1.667 59.509 61.300 -0.207 0.000 0.953 297 I CB 1.308 39.326 38.000 0.031 0.000 1.279 297 I HN 0.519 nan 8.210 nan 0.000 0.465 298 W N 1.415 122.612 121.300 -0.172 0.000 2.298 298 W HA 0.565 5.225 4.660 0.002 0.000 0.358 298 W C 0.878 177.293 176.519 -0.173 0.000 1.241 298 W CA -0.644 56.523 57.345 -0.298 0.000 1.385 298 W CB 1.290 30.602 29.460 -0.247 0.000 1.225 298 W HN 0.676 nan 8.180 nan 0.000 0.654 299 S N -0.164 115.617 115.700 0.135 0.000 2.587 299 S HA -0.036 4.435 4.470 0.001 0.000 0.260 299 S C 0.621 175.294 174.600 0.121 0.000 1.353 299 S CA -0.210 58.084 58.200 0.158 0.000 0.995 299 S CB 0.640 63.907 63.200 0.111 0.000 0.912 299 S HN 0.642 nan 8.310 nan 0.000 0.568 300 E N 0.463 120.726 120.200 0.105 0.000 2.478 300 E HA -0.068 4.283 4.350 0.001 0.000 0.198 300 E C 0.781 177.410 176.600 0.048 0.000 1.046 300 E CA 0.222 56.672 56.400 0.082 0.000 0.870 300 E CB -0.287 29.459 29.700 0.075 0.000 0.818 300 E HN 0.505 nan 8.360 nan 0.000 0.527 301 N N 0.776 119.485 118.700 0.016 0.000 2.550 301 N HA -0.008 4.732 4.740 0.001 0.000 0.186 301 N C 0.029 175.512 175.510 -0.045 0.000 1.110 301 N CA 0.669 53.707 53.050 -0.019 0.000 0.912 301 N CB 0.254 38.711 38.487 -0.050 0.000 0.968 301 N HN 0.106 nan 8.380 nan 0.000 0.448 302 R N -0.443 120.029 120.500 -0.047 0.000 2.867 302 R HA 0.333 4.674 4.340 0.001 0.000 0.268 302 R C -0.583 175.783 176.300 0.110 0.000 1.014 302 R CA -0.795 55.272 56.100 -0.055 0.000 0.946 302 R CB 1.157 31.173 30.300 -0.474 0.000 1.208 302 R HN -0.103 nan 8.270 nan 0.000 0.477 303 Q N 1.001 120.914 119.800 0.189 0.000 2.295 303 Q HA 0.326 4.667 4.340 0.001 0.000 0.259 303 Q C -0.587 175.592 176.000 0.299 0.000 0.976 303 Q CA 0.244 56.174 55.803 0.212 0.000 0.923 303 Q CB 1.827 30.673 28.738 0.179 0.000 1.185 303 Q HN 0.509 nan 8.270 nan 0.000 0.410 304 S N 1.643 117.480 115.700 0.228 0.000 2.739 304 S HA 0.602 5.073 4.470 0.001 0.000 0.306 304 S C -0.585 174.101 174.600 0.144 0.000 1.115 304 S CA -0.786 57.525 58.200 0.186 0.000 0.985 304 S CB 1.229 64.509 63.200 0.133 0.000 1.133 304 S HN 0.666 nan 8.310 nan 0.000 0.541 305 D N -1.254 119.211 120.400 0.109 0.000 2.566 305 D HA 0.445 5.086 4.640 0.001 0.000 0.254 305 D C -1.002 175.338 176.300 0.067 0.000 1.090 305 D CA -0.579 53.480 54.000 0.097 0.000 1.034 305 D CB 0.620 41.489 40.800 0.114 0.000 1.434 305 D HN 0.294 nan 8.370 nan 0.000 0.509 306 D N -1.215 119.216 120.400 0.052 0.000 2.615 306 D HA 0.365 5.006 4.640 0.001 0.000 0.236 306 D C 1.274 177.551 176.300 -0.037 0.000 1.233 306 D CA -0.132 53.883 54.000 0.024 0.000 0.829 306 D CB 0.059 40.879 40.800 0.033 0.000 1.024 306 D HN 0.467 nan 8.370 nan 0.000 0.490 307 A N 0.358 123.160 122.820 -0.030 0.000 1.940 307 A HA -0.168 4.153 4.320 0.001 0.000 0.219 307 A C 1.946 179.453 177.584 -0.129 0.000 1.176 307 A CA 0.905 52.906 52.037 -0.061 0.000 0.631 307 A CB -0.367 18.607 19.000 -0.043 0.000 0.814 307 A HN 0.391 nan 8.150 nan 0.000 0.446 308 I N -0.163 120.311 120.570 -0.161 0.000 2.252 308 I HA -0.143 4.028 4.170 0.001 0.000 0.245 308 I C 2.695 178.537 176.117 -0.459 0.000 1.102 308 I CA 1.411 62.596 61.300 -0.191 0.000 1.385 308 I CB -2.056 35.910 38.000 -0.056 0.000 1.064 308 I HN 0.336 nan 8.210 nan 0.000 0.414 309 G N 0.175 108.555 108.800 -0.700 0.000 2.422 309 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 309 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 309 G C 1.598 176.164 174.900 -0.556 0.000 1.146 309 G CA 0.323 44.717 45.100 -1.176 0.000 0.769 309 G HN 0.440 nan 8.290 nan 0.000 0.547 310 Q N -0.205 119.427 119.800 -0.280 0.000 2.187 310 Q HA 0.174 4.514 4.340 0.001 0.000 0.199 310 Q C 2.887 178.831 176.000 -0.095 0.000 0.957 310 Q CA 0.904 56.620 55.803 -0.146 0.000 0.857 310 Q CB -0.051 28.642 28.738 -0.075 0.000 0.929 310 Q HN 0.496 nan 8.270 nan 0.000 0.453 311 A N -0.026 122.750 122.820 -0.073 0.000 1.935 311 A HA -0.054 4.267 4.320 0.001 0.000 0.214 311 A C 1.225 178.931 177.584 0.202 0.000 1.178 311 A CA 0.223 52.299 52.037 0.064 0.000 0.640 311 A CB -0.169 18.857 19.000 0.043 0.000 0.825 311 A HN 0.437 nan 8.150 nan 0.000 0.447 312 c N 2.805 121.425 118.600 0.033 0.000 2.210 312 c HA 0.508 5.079 4.570 0.001 0.000 0.377 312 c C -0.416 173.515 174.090 -0.265 0.000 1.037 312 c CA -0.850 55.420 56.329 -0.097 0.000 1.405 312 c CB -1.878 40.475 42.510 -0.261 0.000 1.802 312 c HN 0.246 nan 8.230 nan 0.000 0.495 313 K N 3.062 123.203 120.400 -0.433 0.000 2.316 313 K HA 0.358 4.679 4.320 0.001 0.000 0.251 313 K C 0.013 176.191 176.600 -0.705 0.000 0.934 313 K CA -0.169 55.838 56.287 -0.466 0.000 0.802 313 K CB 1.912 34.229 32.500 -0.306 0.000 1.171 313 K HN 0.584 nan 8.250 nan 0.000 0.426 314 S N 2.532 118.008 115.700 -0.373 0.000 2.558 314 S HA 0.055 4.526 4.470 0.001 0.000 0.291 314 S C -1.329 173.105 174.600 -0.278 0.000 1.306 314 S CA -0.577 57.457 58.200 -0.277 0.000 1.056 314 S CB 0.263 63.382 63.200 -0.136 0.000 0.836 314 S HN 0.384 nan 8.310 nan 0.000 0.504 315 P HA 0.166 nan 4.420 nan 0.000 0.267 315 P C 0.250 177.521 177.300 -0.048 0.000 1.289 315 P CA 0.157 63.210 63.100 -0.078 0.000 0.866 315 P CB -0.110 31.598 31.700 0.014 0.000 1.309 316 Y N -1.918 118.381 120.300 -0.002 0.000 2.478 316 Y HA 0.473 5.024 4.550 0.001 0.000 0.261 316 Y C 0.652 176.550 175.900 -0.004 0.000 1.127 316 Y CA -1.161 56.938 58.100 -0.002 0.000 1.288 316 Y CB -0.760 37.700 38.460 -0.000 0.000 1.084 316 Y HN -0.097 nan 8.280 nan 0.000 0.530 317 c N 1.513 119.943 118.600 -0.284 0.000 2.782 317 c HA 0.636 5.207 4.570 0.001 0.000 0.328 317 c C -0.823 173.138 174.090 -0.216 0.000 1.145 317 c CA -1.313 54.894 56.329 -0.204 0.000 1.358 317 c CB 0.357 42.711 42.510 -0.260 0.000 1.841 317 c HN 0.340 nan 8.230 nan 0.000 0.477 318 I N 5.490 125.965 120.570 -0.158 0.000 2.312 318 I HA 0.325 4.495 4.170 0.001 0.000 0.290 318 I C -0.556 175.345 176.117 -0.360 0.000 1.008 318 I CA -0.217 60.935 61.300 -0.248 0.000 1.226 318 I CB 0.847 38.706 38.000 -0.236 0.000 1.371 318 I HN 0.519 nan 8.210 nan 0.000 0.468 319 F N 8.029 127.685 119.950 -0.491 0.000 2.405 319 F HA 0.415 4.943 4.527 0.001 0.000 0.355 319 F C -0.982 174.534 175.800 -0.474 0.000 1.121 319 F CA -0.925 56.842 58.000 -0.389 0.000 1.112 319 F CB 0.494 39.372 39.000 -0.203 0.000 1.126 319 F HN 0.222 nan 8.300 nan 0.000 0.481 320 Y N 5.187 125.163 120.300 -0.541 0.000 2.593 320 Y HA 0.264 4.815 4.550 0.001 0.000 0.331 320 Y C 0.428 175.855 175.900 -0.789 0.000 0.986 320 Y CA -0.933 56.812 58.100 -0.592 0.000 1.262 320 Y CB -0.039 38.102 38.460 -0.533 0.000 1.098 320 Y HN 0.519 nan 8.280 nan 0.000 0.506 321 N N 2.568 120.828 118.700 -0.733 0.000 2.503 321 N HA 0.138 4.879 4.740 0.001 0.000 0.267 321 N C -0.511 174.963 175.510 -0.060 0.000 1.214 321 N CA -0.373 52.335 53.050 -0.569 0.000 0.959 321 N CB 0.750 39.039 38.487 -0.329 0.000 1.142 321 N HN 0.450 nan 8.380 nan 0.000 0.455 322 K N 0.071 120.484 120.400 0.021 0.000 2.249 322 K HA 0.099 4.420 4.320 0.001 0.000 0.280 322 K C 0.778 177.406 176.600 0.046 0.000 1.033 322 K CA -0.076 56.250 56.287 0.066 0.000 0.946 322 K CB 0.646 33.206 32.500 0.100 0.000 1.005 322 K HN 0.687 nan 8.250 nan 0.000 0.469 323 T N -0.337 114.226 114.554 0.016 0.000 3.060 323 T HA 0.044 4.395 4.350 0.001 0.000 0.249 323 T C 0.228 174.932 174.700 0.007 0.000 1.079 323 T CA -0.009 62.086 62.100 -0.008 0.000 1.013 323 T CB -0.069 68.763 68.868 -0.060 0.000 0.975 323 T HN 0.580 nan 8.240 nan 0.000 0.518 324 K N 0.325 120.736 120.400 0.019 0.000 2.466 324 K HA 0.710 5.031 4.320 0.001 0.000 0.260 324 K C -3.304 173.326 176.600 0.051 0.000 1.011 324 K CA -2.585 53.717 56.287 0.024 0.000 0.871 324 K CB 0.967 33.469 32.500 0.003 0.000 1.404 324 K HN -0.211 nan 8.250 nan 0.000 0.450 325 P HA -0.086 nan 4.420 nan 0.000 0.272 325 P C -0.989 176.383 177.300 0.121 0.000 1.254 325 P CA -0.119 63.044 63.100 0.105 0.000 0.795 325 P CB 0.170 31.928 31.700 0.096 0.000 1.022 326 Y N 0.811 121.151 120.300 0.067 0.000 2.480 326 Y HA 0.294 4.844 4.550 0.001 0.000 0.341 326 Y C -0.179 175.755 175.900 0.058 0.000 1.031 326 Y CA 0.390 58.532 58.100 0.071 0.000 1.295 326 Y CB -0.233 38.281 38.460 0.089 0.000 1.162 326 Y HN 0.082 nan 8.280 nan 0.000 0.523 327 L N 6.341 127.512 121.223 -0.087 0.000 2.446 327 L HA 0.527 4.868 4.340 0.001 0.000 0.268 327 L C -0.450 176.382 176.870 -0.062 0.000 0.975 327 L CA -0.671 54.165 54.840 -0.007 0.000 0.848 327 L CB 1.716 43.767 42.059 -0.014 0.000 1.225 327 L HN 0.731 nan 8.230 nan 0.000 0.410 328 A N 4.083 126.928 122.820 0.041 0.000 3.201 328 A HA 0.469 4.790 4.320 0.001 0.000 0.312 328 A C -1.579 176.034 177.584 0.049 0.000 1.011 328 A CA -0.952 51.114 52.037 0.047 0.000 0.987 328 A CB -0.193 18.904 19.000 0.162 0.000 1.060 328 A HN 0.496 nan 8.150 nan 0.000 0.505 329 P HA -0.108 nan 4.420 nan 0.000 0.222 329 P C 0.279 177.590 177.300 0.017 0.000 1.147 329 P CA 1.103 64.215 63.100 0.020 0.000 0.790 329 P CB 0.280 31.985 31.700 0.010 0.000 0.780 330 N N -0.672 118.039 118.700 0.017 0.000 2.200 330 N HA 0.123 4.864 4.740 0.001 0.000 0.224 330 N C 1.054 176.579 175.510 0.025 0.000 1.179 330 N CA 0.113 53.172 53.050 0.015 0.000 0.877 330 N CB 0.827 39.320 38.487 0.009 0.000 1.072 330 N HN 0.115 nan 8.380 nan 0.000 0.519 331 G N -0.194 108.632 108.800 0.044 0.000 2.510 331 G HA2 0.433 4.393 3.960 0.001 0.000 0.280 331 G HA3 0.433 4.393 3.960 0.001 0.000 0.280 331 G C 1.024 175.947 174.900 0.040 0.000 1.386 331 G CA 0.221 45.363 45.100 0.069 0.000 1.047 331 G HN 0.095 nan 8.290 nan 0.000 0.527 332 A N -0.940 121.906 122.820 0.043 0.000 1.933 332 A HA 0.247 4.568 4.320 0.001 0.000 0.218 332 A C 0.944 178.488 177.584 -0.067 0.000 1.175 332 A CA 2.268 54.256 52.037 -0.081 0.000 0.628 332 A CB -0.562 18.355 19.000 -0.138 0.000 0.814 332 A HN 0.902 nan 8.150 nan 0.000 0.444 333 D N -4.316 116.126 120.400 0.070 0.000 2.738 333 D HA 0.149 4.789 4.640 0.001 0.000 0.308 333 D C 0.204 176.594 176.300 0.149 0.000 1.311 333 D CA -0.009 54.043 54.000 0.087 0.000 0.799 333 D CB -0.241 40.617 40.800 0.096 0.000 1.332 333 D HN 0.157 nan 8.370 nan 0.000 0.441 334 E N -0.570 119.695 120.200 0.108 0.000 2.409 334 E HA -0.133 4.218 4.350 0.001 0.000 0.198 334 E C 0.151 176.849 176.600 0.163 0.000 1.024 334 E CA 0.616 57.090 56.400 0.124 0.000 0.861 334 E CB -0.378 29.362 29.700 0.067 0.000 0.788 334 E HN 0.311 nan 8.360 nan 0.000 0.521 335 N N 0.253 119.000 118.700 0.078 0.000 2.214 335 N HA 0.074 4.815 4.740 0.001 0.000 0.214 335 N C -0.947 174.296 175.510 -0.445 0.000 1.132 335 N CA 0.149 53.082 53.050 -0.195 0.000 0.856 335 N CB 0.549 38.901 38.487 -0.224 0.000 1.020 335 N HN 0.280 nan 8.380 nan 0.000 0.509 336 H N -1.038 118.216 119.070 0.305 0.000 3.239 336 H HA 0.471 5.027 4.556 0.001 0.000 0.320 336 H C 0.275 175.762 175.328 0.265 0.000 1.074 336 H CA -0.373 55.853 56.048 0.296 0.000 1.553 336 H CB 1.190 31.059 29.762 0.178 0.000 1.752 336 H HN 0.099 nan 8.280 nan 0.000 0.513 337 G N 2.641 111.657 108.800 0.360 0.000 2.321 337 G HA2 -0.192 3.769 3.960 0.001 0.000 0.177 337 G HA3 -0.192 3.769 3.960 0.001 0.000 0.177 337 G C -0.709 174.187 174.900 -0.008 0.000 1.072 337 G CA -0.756 44.441 45.100 0.161 0.000 0.768 337 G HN 0.648 nan 8.290 nan 0.000 0.481 338 D N 0.430 120.691 120.400 -0.231 0.000 2.450 338 D HA 0.301 4.942 4.640 0.001 0.000 0.247 338 D C 1.632 177.782 176.300 -0.249 0.000 1.162 338 D CA -0.019 53.652 54.000 -0.548 0.000 0.879 338 D CB 0.793 40.843 40.800 -1.251 0.000 1.163 338 D HN 0.183 nan 8.370 nan 0.000 0.472 339 E N 3.118 123.211 120.200 -0.178 0.000 2.110 339 E HA -0.215 4.136 4.350 0.001 0.000 0.193 339 E C 1.411 177.953 176.600 -0.097 0.000 0.988 339 E CA 0.812 57.152 56.400 -0.101 0.000 0.804 339 E CB 0.015 29.675 29.700 -0.067 0.000 0.745 339 E HN 0.765 nan 8.360 nan 0.000 0.458 340 E N 0.610 120.740 120.200 -0.117 0.000 2.028 340 E HA -0.132 4.218 4.350 0.001 0.000 0.191 340 E C 2.159 178.703 176.600 -0.093 0.000 0.988 340 E CA 1.077 57.426 56.400 -0.084 0.000 0.799 340 E CB 0.211 29.870 29.700 -0.067 0.000 0.755 340 E HN -0.009 nan 8.360 nan 0.000 0.447 341 V N 1.076 120.910 119.914 -0.133 0.000 2.427 341 V HA -0.204 3.916 4.120 0.001 0.000 0.248 341 V C 2.405 178.409 176.094 -0.150 0.000 1.051 341 V CA 1.781 63.982 62.300 -0.165 0.000 1.048 341 V CB -0.500 31.209 31.823 -0.190 0.000 0.666 341 V HN 0.243 nan 8.190 nan 0.000 0.456 342 R N -0.353 120.082 120.500 -0.109 0.000 2.105 342 R HA -0.232 4.109 4.340 0.001 0.000 0.239 342 R C 2.422 178.696 176.300 -0.044 0.000 1.135 342 R CA 1.866 57.925 56.100 -0.068 0.000 0.967 342 R CB -0.310 29.963 30.300 -0.045 0.000 0.861 342 R HN 0.589 nan 8.270 nan 0.000 0.442 343 Q N 0.492 120.271 119.800 -0.036 0.000 2.079 343 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 343 Q C 2.088 178.124 176.000 0.059 0.000 0.974 343 Q CA 1.418 57.229 55.803 0.014 0.000 0.840 343 Q CB 0.074 28.809 28.738 -0.006 0.000 0.898 343 Q HN 0.330 nan 8.270 nan 0.000 0.430 344 M N -0.361 119.209 119.600 -0.050 0.000 2.108 344 M HA -0.193 4.288 4.480 0.001 0.000 0.261 344 M C 2.083 178.339 176.300 -0.074 0.000 1.066 344 M CA 1.213 56.437 55.300 -0.127 0.000 1.107 344 M CB -0.160 32.284 32.600 -0.261 0.000 1.356 344 M HN 0.302 nan 8.290 nan 0.000 0.406 345 M N -0.083 119.456 119.600 -0.102 0.000 2.460 345 M HA -0.131 4.349 4.480 0.001 0.000 0.263 345 M C 1.905 178.166 176.300 -0.065 0.000 1.071 345 M CA 1.171 56.414 55.300 -0.095 0.000 1.096 345 M CB -1.106 31.437 32.600 -0.094 0.000 1.408 345 M HN 0.294 nan 8.290 nan 0.000 0.463 346 Q N -0.137 119.637 119.800 -0.043 0.000 2.248 346 Q HA -0.121 4.220 4.340 0.001 0.000 0.208 346 Q C 2.114 177.938 176.000 -0.293 0.000 0.984 346 Q CA 1.752 57.478 55.803 -0.128 0.000 0.875 346 Q CB -0.936 27.722 28.738 -0.134 0.000 0.910 346 Q HN 0.652 nan 8.270 nan 0.000 0.433 347 G N 0.617 109.221 108.800 -0.326 0.000 2.448 347 G HA2 -0.180 3.780 3.960 0.001 0.000 0.219 347 G HA3 -0.180 3.780 3.960 0.001 0.000 0.219 347 G C 1.414 176.132 174.900 -0.303 0.000 1.127 347 G CA 0.276 45.151 45.100 -0.376 0.000 0.766 347 G HN 0.308 nan 8.290 nan 0.000 0.552 348 L N -0.019 121.070 121.223 -0.223 0.000 2.465 348 L HA 0.163 4.504 4.340 0.001 0.000 0.224 348 L C 2.272 179.138 176.870 -0.007 0.000 1.145 348 L CA 0.032 54.757 54.840 -0.191 0.000 0.834 348 L CB -0.097 41.846 42.059 -0.194 0.000 0.944 348 L HN 0.188 nan 8.230 nan 0.000 0.451 349 L N -0.482 120.714 121.223 -0.044 0.000 2.554 349 L HA 0.036 4.377 4.340 0.001 0.000 0.226 349 L C 0.701 177.562 176.870 -0.014 0.000 1.137 349 L CA -0.097 54.755 54.840 0.021 0.000 0.863 349 L CB -0.219 41.827 42.059 -0.022 0.000 0.985 349 L HN 0.123 nan 8.230 nan 0.000 0.451 350 V N -4.207 115.622 119.914 -0.142 0.000 2.881 350 V HA 0.461 4.582 4.120 0.001 0.000 0.316 350 V C -0.244 175.673 176.094 -0.294 0.000 1.070 350 V CA -1.049 61.149 62.300 -0.169 0.000 0.976 350 V CB 1.642 33.350 31.823 -0.192 0.000 1.038 350 V HN 0.010 nan 8.190 nan 0.000 0.446 351 N N 2.307 120.905 118.700 -0.169 0.000 2.469 351 N HA 0.383 5.124 4.740 0.001 0.000 0.239 351 N C -0.159 175.239 175.510 -0.187 0.000 1.053 351 N CA 0.053 53.007 53.050 -0.160 0.000 0.937 351 N CB 1.120 39.602 38.487 -0.007 0.000 1.163 351 N HN 0.816 nan 8.380 nan 0.000 0.509 352 S N -0.022 115.508 115.700 -0.282 0.000 2.669 352 S HA 0.226 4.697 4.470 0.001 0.000 0.270 352 S C 1.358 175.886 174.600 -0.121 0.000 1.225 352 S CA -0.625 57.452 58.200 -0.204 0.000 0.991 352 S CB 1.628 64.674 63.200 -0.257 0.000 0.987 352 S HN 0.566 nan 8.310 nan 0.000 0.552 353 S N -0.953 114.690 115.700 -0.096 0.000 2.524 353 S HA 0.165 4.636 4.470 0.001 0.000 0.222 353 S C 0.193 174.754 174.600 -0.065 0.000 1.040 353 S CA -0.244 57.922 58.200 -0.057 0.000 0.915 353 S CB 0.024 63.197 63.200 -0.046 0.000 0.831 353 S HN 0.736 nan 8.310 nan 0.000 0.492 354 c N 1.546 120.080 118.600 -0.110 0.000 2.535 354 c HA 0.812 5.383 4.570 0.001 0.000 0.319 354 c C -1.129 172.826 174.090 -0.226 0.000 1.171 354 c CA -0.382 55.860 56.329 -0.145 0.000 1.394 354 c CB 0.941 43.400 42.510 -0.086 0.000 1.990 354 c HN 0.245 nan 8.230 nan 0.000 0.466 355 V N 5.975 125.653 119.914 -0.393 0.000 2.487 355 V HA 0.863 4.984 4.120 0.001 0.000 0.298 355 V C 0.086 176.010 176.094 -0.284 0.000 1.028 355 V CA 0.150 62.207 62.300 -0.405 0.000 0.860 355 V CB 1.830 33.229 31.823 -0.706 0.000 0.991 355 V HN 1.139 nan 8.190 nan 0.000 0.427 356 S N 4.654 120.313 115.700 -0.069 0.000 2.688 356 S HA 0.614 5.085 4.470 0.001 0.000 0.275 356 S C -2.707 171.948 174.600 0.091 0.000 1.175 356 S CA -1.220 56.981 58.200 0.003 0.000 0.818 356 S CB 2.023 65.225 63.200 0.004 0.000 1.157 356 S HN 0.330 nan 8.310 nan 0.000 0.482 357 P HA 0.041 nan 4.420 nan 0.000 0.222 357 P C 0.881 178.311 177.300 0.216 0.000 1.147 357 P CA 1.113 64.237 63.100 0.040 0.000 0.790 357 P CB 0.016 31.740 31.700 0.040 0.000 0.780 358 Q N -1.148 118.777 119.800 0.208 0.000 2.389 358 Q HA 0.308 4.648 4.340 0.001 0.000 0.204 358 Q C 1.197 177.349 176.000 0.254 0.000 0.944 358 Q CA 0.838 56.782 55.803 0.234 0.000 0.908 358 Q CB -0.177 28.639 28.738 0.129 0.000 1.002 358 Q HN 0.206 nan 8.270 nan 0.000 0.493 359 G N -0.555 108.360 108.800 0.191 0.000 2.318 359 G HA2 -0.026 3.934 3.960 0.001 0.000 0.367 359 G HA3 -0.026 3.934 3.960 0.001 0.000 0.367 359 G C -0.885 174.007 174.900 -0.014 0.000 1.260 359 G CA -0.483 44.639 45.100 0.037 0.000 1.055 359 G HN 0.365 nan 8.290 nan 0.000 0.484 360 S N -1.170 114.493 115.700 -0.063 0.000 2.608 360 S HA 0.897 5.368 4.470 0.001 0.000 0.291 360 S C 0.069 174.634 174.600 -0.058 0.000 1.146 360 S CA 0.672 58.813 58.200 -0.098 0.000 1.043 360 S CB 1.904 65.001 63.200 -0.172 0.000 1.037 360 S HN 2.309 nan 8.310 nan 0.000 0.520 361 T N -1.155 113.352 114.554 -0.078 0.000 2.903 361 T HA 0.734 5.084 4.350 0.001 0.000 0.299 361 T C -3.212 171.440 174.700 -0.079 0.000 1.093 361 T CA -1.927 60.139 62.100 -0.056 0.000 1.002 361 T CB 1.705 70.557 68.868 -0.028 0.000 1.127 361 T HN 0.483 nan 8.240 nan 0.000 0.488 362 P HA 0.335 nan 4.420 nan 0.000 0.289 362 P C -0.335 176.933 177.300 -0.054 0.000 1.299 362 P CA -0.807 62.252 63.100 -0.068 0.000 0.766 362 P CB 0.473 32.136 31.700 -0.061 0.000 1.226 363 L N -0.129 121.063 121.223 -0.051 0.000 2.410 363 L HA 0.451 4.792 4.340 0.001 0.000 0.273 363 L C -0.249 176.587 176.870 -0.056 0.000 1.144 363 L CA 0.478 55.288 54.840 -0.050 0.000 0.863 363 L CB -1.023 41.009 42.059 -0.046 0.000 1.140 363 L HN 0.571 nan 8.230 nan 0.000 0.463 364 A N 4.165 126.945 122.820 -0.067 0.000 2.604 364 A HA 0.494 4.815 4.320 0.001 0.000 0.295 364 A C -0.057 177.439 177.584 -0.147 0.000 1.067 364 A CA -0.608 51.378 52.037 -0.086 0.000 0.683 364 A CB 0.780 19.753 19.000 -0.044 0.000 1.281 364 A HN 0.578 nan 8.150 nan 0.000 0.407 365 L N 0.237 121.304 121.223 -0.260 0.000 2.027 365 L HA 0.098 4.438 4.340 0.001 0.000 0.206 365 L C 0.254 176.799 176.870 -0.541 0.000 1.074 365 L CA 2.049 56.565 54.840 -0.541 0.000 0.745 365 L CB -0.849 40.666 42.059 -0.906 0.000 0.898 365 L HN 0.680 nan 8.230 nan 0.000 0.433 366 Y N -2.359 117.919 120.300 -0.036 0.000 2.499 366 Y HA 0.479 5.030 4.550 0.002 0.000 0.347 366 Y C 0.205 176.154 175.900 0.080 0.000 0.987 366 Y CA -0.895 57.223 58.100 0.029 0.000 1.044 366 Y CB 1.845 40.331 38.460 0.043 0.000 1.245 366 Y HN -0.281 nan 8.280 nan 0.000 0.461 367 S N 0.178 116.088 115.700 0.350 0.000 2.501 367 S HA 0.228 4.698 4.470 0.001 0.000 0.301 367 S C 0.737 175.570 174.600 0.388 0.000 1.096 367 S CA -0.326 58.038 58.200 0.273 0.000 1.063 367 S CB 1.003 64.331 63.200 0.213 0.000 1.042 367 S HN 0.784 nan 8.310 nan 0.000 0.494 368 S N 2.317 118.176 115.700 0.265 0.000 2.515 368 S HA 0.058 4.529 4.470 0.001 0.000 0.231 368 S C 0.396 175.259 174.600 0.439 0.000 0.987 368 S CA 0.427 58.794 58.200 0.278 0.000 0.936 368 S CB -0.619 62.640 63.200 0.099 0.000 0.766 368 S HN 0.856 nan 8.310 nan 0.000 0.528 369 E N -0.602 119.782 120.200 0.305 0.000 2.449 369 E HA 0.548 4.899 4.350 0.001 0.000 0.278 369 E C -1.136 175.307 176.600 -0.261 0.000 0.992 369 E CA -1.278 55.120 56.400 -0.002 0.000 0.807 369 E CB 0.637 30.326 29.700 -0.017 0.000 1.350 369 E HN 0.066 nan 8.360 nan 0.000 0.462 370 M N 2.106 121.294 119.600 -0.687 0.000 2.200 370 M HA 0.261 4.741 4.480 0.001 0.000 0.355 370 M C -1.221 174.779 176.300 -0.500 0.000 1.283 370 M CA -0.453 54.423 55.300 -0.707 0.000 1.124 370 M CB 0.450 32.485 32.600 -0.941 0.000 1.625 370 M HN 0.472 nan 8.290 nan 0.000 0.463 371 I N 6.860 127.206 120.570 -0.374 0.000 2.315 371 I HA 0.211 4.381 4.170 0.001 0.000 0.291 371 I C -0.529 175.402 176.117 -0.310 0.000 1.006 371 I CA -0.312 60.855 61.300 -0.221 0.000 1.265 371 I CB -0.299 37.653 38.000 -0.080 0.000 1.387 371 I HN 0.664 nan 8.210 nan 0.000 0.475 372 Y N 5.512 125.804 120.300 -0.014 0.000 2.593 372 Y HA 0.568 5.119 4.550 0.001 0.000 0.330 372 Y C 0.787 176.685 175.900 -0.004 0.000 1.223 372 Y CA -0.765 57.328 58.100 -0.013 0.000 1.350 372 Y CB 1.094 39.539 38.460 -0.025 0.000 1.499 372 Y HN 0.455 nan 8.280 nan 0.000 0.554 373 I N 0.142 120.831 120.570 0.198 0.000 2.676 373 I HA 0.595 4.765 4.170 0.001 0.000 0.309 373 I C -2.695 173.459 176.117 0.062 0.000 0.990 373 I CA -2.448 58.914 61.300 0.102 0.000 1.168 373 I CB 1.519 39.568 38.000 0.081 0.000 1.343 373 I HN 0.263 nan 8.210 nan 0.000 0.482 374 P HA 0.282 nan 4.420 nan 0.000 0.276 374 P C -1.612 175.728 177.300 0.068 0.000 1.235 374 P CA -0.091 63.036 63.100 0.046 0.000 0.772 374 P CB 0.493 32.206 31.700 0.021 0.000 0.871 375 N N 1.197 119.955 118.700 0.096 0.000 2.647 375 N HA 0.686 5.427 4.740 0.001 0.000 0.266 375 N C -1.414 174.204 175.510 0.179 0.000 1.373 375 N CA -0.885 52.206 53.050 0.068 0.000 0.807 375 N CB 1.351 39.849 38.487 0.019 0.000 1.513 375 N HN 0.453 nan 8.380 nan 0.000 0.505 376 Y N -3.502 116.840 120.300 0.070 0.000 2.670 376 Y HA 0.825 5.376 4.550 0.001 0.000 0.334 376 Y C 0.426 176.376 175.900 0.083 0.000 1.185 376 Y CA -0.542 57.615 58.100 0.095 0.000 1.053 376 Y CB 0.649 39.183 38.460 0.125 0.000 1.298 376 Y HN 1.150 nan 8.280 nan 0.000 0.459 377 G N 0.495 109.469 108.800 0.290 0.000 2.568 377 G HA2 0.027 3.988 3.960 0.001 0.000 0.222 377 G HA3 0.027 3.988 3.960 0.001 0.000 0.222 377 G C -0.967 173.983 174.900 0.082 0.000 1.321 377 G CA -0.398 44.790 45.100 0.148 0.000 0.893 377 G HN 1.328 nan 8.290 nan 0.000 0.569 378 S N -0.801 114.920 115.700 0.035 0.000 2.448 378 S HA 0.571 5.042 4.470 0.001 0.000 0.320 378 S C -0.032 174.565 174.600 -0.005 0.000 1.071 378 S CA -0.044 58.166 58.200 0.017 0.000 1.113 378 S CB -0.130 63.073 63.200 0.005 0.000 0.972 378 S HN 1.083 nan 8.310 nan 0.000 0.465 379 c N 6.958 125.559 118.600 0.002 0.000 2.329 379 c HA 0.620 5.191 4.570 0.001 0.000 0.329 379 c C -2.139 171.953 174.090 0.004 0.000 1.275 379 c CA -1.351 54.975 56.329 -0.005 0.000 1.726 379 c CB 0.772 43.281 42.510 -0.001 0.000 2.291 379 c HN 0.685 nan 8.230 nan 0.000 0.514 380 P HA 0.189 nan 4.420 nan 0.000 0.269 380 P C -0.762 176.591 177.300 0.089 0.000 1.209 380 P CA 0.059 63.169 63.100 0.018 0.000 0.776 380 P CB 0.421 32.140 31.700 0.032 0.000 0.876 381 Q N 0.472 120.359 119.800 0.145 0.000 2.214 381 Q HA 0.253 4.594 4.340 0.001 0.000 0.251 381 Q C -0.519 175.730 176.000 0.416 0.000 0.936 381 Q CA -0.772 55.197 55.803 0.276 0.000 0.894 381 Q CB 1.156 30.131 28.738 0.396 0.000 1.252 381 Q HN 0.498 nan 8.270 nan 0.000 0.448 382 Y N 2.594 123.013 120.300 0.197 0.000 2.677 382 Y HA -0.202 4.349 4.550 0.001 0.000 0.335 382 Y C 0.931 176.937 175.900 0.176 0.000 1.162 382 Y CA -0.488 57.695 58.100 0.139 0.000 1.483 382 Y CB 0.359 38.810 38.460 -0.015 0.000 1.209 382 Y HN 0.798 nan 8.280 nan 0.000 0.528 383 Y N 3.849 124.164 120.300 0.024 0.000 2.193 383 Y HA -0.296 4.254 4.550 0.001 0.000 0.285 383 Y C 1.831 177.516 175.900 -0.358 0.000 1.166 383 Y CA 1.917 59.880 58.100 -0.229 0.000 1.181 383 Y CB -0.420 37.885 38.460 -0.258 0.000 0.976 383 Y HN 0.526 nan 8.280 nan 0.000 0.520 384 K N 0.758 120.048 120.400 -1.851 0.000 2.209 384 K HA -0.043 4.278 4.320 0.001 0.000 0.204 384 K C 1.649 177.829 176.600 -0.700 0.000 1.048 384 K CA 1.349 56.729 56.287 -1.512 0.000 0.940 384 K CB -0.273 31.177 32.500 -1.751 0.000 0.729 384 K HN 0.530 nan 8.250 nan 0.000 0.451 385 L N -0.083 120.819 121.223 -0.535 0.000 2.478 385 L HA 0.056 4.397 4.340 0.001 0.000 0.223 385 L C 0.400 176.965 176.870 -0.507 0.000 1.140 385 L CA 0.132 54.717 54.840 -0.425 0.000 0.842 385 L CB -0.092 41.726 42.059 -0.401 0.000 0.953 385 L HN 0.008 nan 8.230 nan 0.000 0.452 386 F N 0.000 119.829 119.950 -0.202 0.000 2.286 386 F HA 0.000 4.528 4.527 0.002 0.000 0.279 386 F CA 0.000 57.927 58.000 -0.121 0.000 1.383 386 F CB 0.000 38.956 39.000 -0.073 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574