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 2obo_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.091 176.094 -0.005 0.000 1.182 29 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 29 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 30 E N 1.339 121.538 120.200 -0.003 0.000 2.176 30 E HA 0.611 4.961 4.350 -0.000 0.000 0.267 30 E C 0.010 176.610 176.600 -0.000 0.000 0.893 30 E CA -0.558 55.840 56.400 -0.003 0.000 0.761 30 E CB 2.428 32.128 29.700 -0.001 0.000 1.133 30 E HN 0.938 nan 8.360 nan 0.000 0.409 31 G N 2.096 110.895 108.800 -0.002 0.000 2.353 31 G HA2 0.109 4.069 3.960 -0.000 0.000 0.284 31 G HA3 0.109 4.069 3.960 -0.000 0.000 0.284 31 G C 0.245 175.151 174.900 0.010 0.000 1.172 31 G CA -0.264 44.837 45.100 0.001 0.000 0.854 31 G HN 0.514 nan 8.290 nan 0.000 0.485 32 E N 0.612 120.822 120.200 0.018 0.000 2.170 32 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 32 E C 0.716 177.343 176.600 0.046 0.000 0.981 32 E CA 0.469 56.888 56.400 0.032 0.000 0.830 32 E CB 0.380 30.099 29.700 0.032 0.000 0.775 32 E HN 0.294 nan 8.360 nan 0.000 0.470 33 V N 1.982 121.917 119.914 0.035 0.000 2.398 33 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 33 V C -0.489 175.614 176.094 0.015 0.000 1.026 33 V CA -0.855 61.469 62.300 0.040 0.000 0.868 33 V CB 1.468 33.314 31.823 0.038 0.000 0.982 33 V HN 0.019 nan 8.190 nan 0.000 0.443 34 Q N 3.520 123.327 119.800 0.012 0.000 2.235 34 Q HA 0.636 4.976 4.340 -0.000 0.000 0.256 34 Q C -0.706 175.259 176.000 -0.058 0.000 0.951 34 Q CA -0.233 55.551 55.803 -0.032 0.000 0.890 34 Q CB 2.249 30.955 28.738 -0.053 0.000 1.279 34 Q HN 0.674 nan 8.270 nan 0.000 0.444 35 I N 2.742 123.258 120.570 -0.089 0.000 2.307 35 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 35 I C -0.362 175.641 176.117 -0.191 0.000 1.021 35 I CA -0.971 60.258 61.300 -0.120 0.000 1.224 35 I CB 0.582 38.526 38.000 -0.093 0.000 1.376 35 I HN 0.362 nan 8.210 nan 0.000 0.470 36 V N 2.375 122.100 119.914 -0.315 0.000 2.881 36 V HA 0.732 4.852 4.120 -0.000 0.000 0.316 36 V C -0.052 175.745 176.094 -0.495 0.000 1.070 36 V CA -0.306 61.727 62.300 -0.446 0.000 0.976 36 V CB 1.872 33.322 31.823 -0.621 0.000 1.038 36 V HN 0.638 nan 8.190 nan 0.000 0.446 37 S N 0.896 116.382 115.700 -0.357 0.000 2.570 37 S HA 0.787 5.257 4.470 -0.000 0.000 0.286 37 S C -0.378 174.160 174.600 -0.103 0.000 1.099 37 S CA -0.506 57.577 58.200 -0.194 0.000 0.913 37 S CB 2.054 65.194 63.200 -0.102 0.000 1.085 37 S HN 1.044 nan 8.310 nan 0.000 0.480 38 T N 0.989 115.571 114.554 0.047 0.000 2.916 38 T HA 0.584 4.934 4.350 -0.000 0.000 0.292 38 T C 1.264 176.006 174.700 0.070 0.000 1.055 38 T CA -0.033 62.133 62.100 0.109 0.000 1.009 38 T CB 1.460 70.491 68.868 0.272 0.000 1.118 38 T HN 0.646 nan 8.240 nan 0.000 0.497 39 A N 1.274 124.123 122.820 0.049 0.000 1.971 39 A HA -0.164 4.156 4.320 -0.000 0.000 0.222 39 A C 2.144 179.752 177.584 0.041 0.000 1.182 39 A CA 3.049 55.106 52.037 0.033 0.000 0.649 39 A CB -1.251 17.764 19.000 0.025 0.000 0.818 39 A HN 0.917 nan 8.150 nan 0.000 0.458 40 T N -2.407 112.182 114.554 0.057 0.000 2.988 40 T HA 0.205 4.555 4.350 -0.000 0.000 0.240 40 T C 0.932 175.680 174.700 0.079 0.000 1.014 40 T CA 0.541 62.675 62.100 0.056 0.000 1.155 40 T CB -0.272 68.623 68.868 0.045 0.000 0.872 40 T HN 0.747 nan 8.240 nan 0.000 0.440 41 Q N 0.493 120.367 119.800 0.124 0.000 2.416 41 Q HA 0.698 5.038 4.340 -0.000 0.000 0.279 41 Q C -1.526 174.638 176.000 0.273 0.000 1.101 41 Q CA -1.001 54.906 55.803 0.174 0.000 0.830 41 Q CB 1.862 30.691 28.738 0.152 0.000 1.402 41 Q HN 0.026 nan 8.270 nan 0.000 0.445 42 T N 1.723 116.429 114.554 0.252 0.000 2.856 42 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 42 T C -0.992 173.900 174.700 0.321 0.000 1.008 42 T CA -0.435 61.759 62.100 0.157 0.000 0.997 42 T CB 0.519 69.410 68.868 0.038 0.000 0.992 42 T HN 0.555 nan 8.240 nan 0.000 0.454 43 F N 0.101 120.044 119.950 -0.011 0.000 3.262 43 F HA 0.817 5.344 4.527 -0.000 0.000 0.327 43 F C -1.805 173.996 175.800 0.002 0.000 1.206 43 F CA -1.649 56.344 58.000 -0.012 0.000 0.930 43 F CB 0.587 39.565 39.000 -0.036 0.000 1.513 43 F HN 0.339 nan 8.300 nan 0.000 0.519 44 L N 0.733 122.042 121.223 0.144 0.000 2.279 44 L HA 0.961 5.301 4.340 -0.000 0.000 0.262 44 L C -0.716 176.231 176.870 0.129 0.000 1.019 44 L CA -1.308 53.565 54.840 0.054 0.000 0.823 44 L CB 1.902 44.022 42.059 0.102 0.000 1.358 44 L HN 0.971 nan 8.230 nan 0.000 0.432 45 A N -0.038 122.847 122.820 0.108 0.000 2.486 45 A HA 0.799 5.119 4.320 -0.000 0.000 0.300 45 A C -0.991 176.700 177.584 0.177 0.000 1.048 45 A CA -0.392 51.765 52.037 0.200 0.000 0.696 45 A CB 1.933 21.053 19.000 0.199 0.000 1.278 45 A HN 0.545 nan 8.150 nan 0.000 0.405 46 T N 1.203 115.900 114.554 0.239 0.000 2.841 46 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 46 T C -0.669 174.199 174.700 0.280 0.000 0.991 46 T CA -0.164 62.064 62.100 0.213 0.000 0.966 46 T CB 0.707 69.690 68.868 0.192 0.000 0.962 46 T HN 0.711 nan 8.240 nan 0.000 0.438 47 C N 4.993 124.412 119.300 0.198 0.000 2.464 47 C HA 0.567 5.027 4.460 -0.000 0.000 0.370 47 C C 0.208 175.337 174.990 0.231 0.000 1.267 47 C CA -0.640 58.496 59.018 0.198 0.000 1.781 47 C CB -1.836 25.970 27.740 0.110 0.000 2.431 47 C HN 0.690 nan 8.230 nan 0.000 0.556 48 I N 4.300 125.092 120.570 0.371 0.000 2.534 48 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 48 I C -0.356 175.978 176.117 0.362 0.000 1.077 48 I CA -0.463 61.027 61.300 0.317 0.000 1.051 48 I CB 1.624 39.769 38.000 0.242 0.000 1.234 48 I HN 0.591 nan 8.210 nan 0.000 0.425 49 N N 4.488 123.305 118.700 0.195 0.000 2.727 49 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 49 N C 0.863 176.470 175.510 0.162 0.000 1.048 49 N CA 1.497 54.646 53.050 0.165 0.000 0.714 49 N CB -0.998 37.593 38.487 0.174 0.000 0.959 49 N HN 1.173 nan 8.380 nan 0.000 0.544 50 G N -3.604 105.269 108.800 0.122 0.000 2.184 50 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 50 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 50 G C 0.107 175.036 174.900 0.049 0.000 0.975 50 G CA 0.475 45.622 45.100 0.079 0.000 0.642 50 G HN 0.588 nan 8.290 nan 0.000 0.536 51 V N 0.052 119.993 119.914 0.045 0.000 2.732 51 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 51 V C 0.647 176.599 176.094 -0.237 0.000 1.053 51 V CA -0.423 61.753 62.300 -0.207 0.000 0.957 51 V CB 1.909 33.387 31.823 -0.575 0.000 1.018 51 V HN 0.641 nan 8.190 nan 0.000 0.452 52 C N 5.235 124.395 119.300 -0.235 0.000 2.258 52 C HA 0.651 5.111 4.460 -0.000 0.000 0.321 52 C C -0.605 174.376 174.990 -0.015 0.000 1.168 52 C CA -0.929 58.105 59.018 0.027 0.000 1.531 52 C CB -1.377 26.482 27.740 0.198 0.000 2.095 52 C HN 0.800 nan 8.230 nan 0.000 0.449 53 W N 3.812 125.213 121.300 0.169 0.000 2.436 53 W HA 0.723 5.383 4.660 -0.000 0.000 0.347 53 W C 0.714 177.313 176.519 0.134 0.000 1.136 53 W CA -0.236 57.164 57.345 0.092 0.000 1.286 53 W CB 1.026 30.517 29.460 0.051 0.000 1.253 53 W HN 0.642 nan 8.180 nan 0.000 0.617 54 T N -0.722 114.024 114.554 0.319 0.000 2.653 54 T HA 0.449 4.799 4.350 -0.000 0.000 0.306 54 T C -1.589 173.199 174.700 0.145 0.000 1.426 54 T CA -0.721 61.546 62.100 0.278 0.000 1.008 54 T CB 0.391 69.522 68.868 0.437 0.000 1.692 54 T HN 0.519 nan 8.240 nan 0.000 0.483 55 V N 2.230 122.162 119.914 0.031 0.000 2.407 55 V HA 0.498 4.618 4.120 -0.000 0.000 0.278 55 V C 1.035 176.997 176.094 -0.219 0.000 1.037 55 V CA -0.512 61.695 62.300 -0.156 0.000 0.900 55 V CB 0.550 32.080 31.823 -0.488 0.000 0.983 55 V HN 0.926 nan 8.190 nan 0.000 0.459 56 Y N 4.857 125.064 120.300 -0.155 0.000 2.241 56 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 56 Y C 2.367 178.188 175.900 -0.132 0.000 1.166 56 Y CA 2.428 60.461 58.100 -0.112 0.000 1.203 56 Y CB -0.102 38.333 38.460 -0.041 0.000 0.977 56 Y HN 0.918 nan 8.280 nan 0.000 0.529 57 H N -2.308 116.735 119.070 -0.045 0.000 2.563 57 H HA 0.174 4.730 4.556 -0.000 0.000 0.272 57 H C 1.514 176.634 175.328 -0.347 0.000 1.005 57 H CA 0.805 56.769 56.048 -0.141 0.000 1.171 57 H CB -0.108 29.608 29.762 -0.078 0.000 1.351 57 H HN 0.479 nan 8.280 nan 0.000 0.602 58 G N 0.135 108.467 108.800 -0.780 0.000 2.906 58 G HA2 0.199 4.159 3.960 -0.000 0.000 0.200 58 G HA3 0.199 4.159 3.960 -0.000 0.000 0.200 58 G C 1.677 176.113 174.900 -0.773 0.000 1.101 58 G CA 0.384 44.709 45.100 -1.292 0.000 0.760 58 G HN 0.449 nan 8.290 nan 0.000 0.694 59 A N 0.007 122.599 122.820 -0.381 0.000 1.935 59 A HA 0.497 4.817 4.320 -0.000 0.000 0.214 59 A C 1.967 179.474 177.584 -0.128 0.000 1.178 59 A CA 1.766 53.872 52.037 0.116 0.000 0.640 59 A CB -0.888 18.312 19.000 0.332 0.000 0.825 59 A HN 1.858 nan 8.150 nan 0.000 0.447 60 G N -1.055 107.426 108.800 -0.532 0.000 2.528 60 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.262 60 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.262 60 G C 0.697 175.288 174.900 -0.514 0.000 1.200 60 G CA 1.272 45.852 45.100 -0.865 0.000 0.951 60 G HN 1.391 nan 8.290 nan 0.000 0.566 61 T N -1.147 113.293 114.554 -0.190 0.000 3.223 61 T HA 0.522 4.872 4.350 -0.000 0.000 0.259 61 T C 1.013 175.751 174.700 0.065 0.000 1.015 61 T CA 0.611 62.720 62.100 0.014 0.000 0.908 61 T CB 0.166 69.083 68.868 0.082 0.000 1.054 61 T HN 0.692 nan 8.240 nan 0.000 0.567 62 R N 1.919 122.475 120.500 0.093 0.000 2.863 62 R HA 0.353 4.693 4.340 -0.000 0.000 0.273 62 R C 0.364 176.868 176.300 0.340 0.000 1.057 62 R CA 0.393 56.602 56.100 0.182 0.000 1.191 62 R CB 0.260 30.675 30.300 0.191 0.000 1.104 62 R HN 0.506 nan 8.270 nan 0.000 0.519 63 T N -0.903 113.797 114.554 0.242 0.000 2.918 63 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 63 T C 0.096 174.769 174.700 -0.045 0.000 1.026 63 T CA -0.847 61.382 62.100 0.215 0.000 1.031 63 T CB 1.193 70.109 68.868 0.081 0.000 1.046 63 T HN 0.464 nan 8.240 nan 0.000 0.479 64 I N 1.831 122.150 120.570 -0.418 0.000 2.440 64 I HA 0.599 4.769 4.170 -0.000 0.000 0.294 64 I C 0.586 176.481 176.117 -0.370 0.000 0.995 64 I CA -0.843 60.028 61.300 -0.716 0.000 1.306 64 I CB 0.942 38.107 38.000 -1.392 0.000 1.407 64 I HN 0.998 nan 8.210 nan 0.000 0.501 65 A N 5.249 127.889 122.820 -0.300 0.000 2.386 65 A HA 0.545 4.865 4.320 -0.000 0.000 0.248 65 A C -0.212 177.266 177.584 -0.178 0.000 1.082 65 A CA -0.011 51.912 52.037 -0.190 0.000 0.789 65 A CB 0.619 19.526 19.000 -0.156 0.000 1.025 65 A HN 0.692 nan 8.150 nan 0.000 0.490 66 S N 0.991 116.617 115.700 -0.124 0.000 2.537 66 S HA 0.630 5.100 4.470 -0.000 0.000 0.270 66 S C -2.378 172.178 174.600 -0.074 0.000 1.142 66 S CA -0.749 57.390 58.200 -0.102 0.000 0.870 66 S CB 1.695 64.839 63.200 -0.094 0.000 1.112 66 S HN 0.483 nan 8.310 nan 0.000 0.466 67 P HA 0.037 nan 4.420 nan 0.000 0.231 67 P C 0.252 177.528 177.300 -0.041 0.000 1.158 67 P CA 0.779 63.850 63.100 -0.049 0.000 0.763 67 P CB 0.008 31.681 31.700 -0.044 0.000 0.805 68 K N -0.645 119.729 120.400 -0.043 0.000 2.374 68 K HA 0.382 4.702 4.320 -0.000 0.000 0.202 68 K C 0.771 177.349 176.600 -0.035 0.000 1.040 68 K CA 0.285 56.551 56.287 -0.035 0.000 1.085 68 K CB 0.892 33.373 32.500 -0.032 0.000 0.873 68 K HN 0.160 nan 8.250 nan 0.000 0.539 69 G N 2.747 111.521 108.800 -0.043 0.000 2.497 69 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 69 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 69 G C -3.097 171.771 174.900 -0.052 0.000 1.288 69 G CA -1.279 43.796 45.100 -0.042 0.000 0.899 69 G HN -0.153 nan 8.290 nan 0.000 0.608 70 P HA 0.386 nan 4.420 nan 0.000 0.264 70 P C 0.102 177.380 177.300 -0.037 0.000 1.193 70 P CA 0.075 63.143 63.100 -0.054 0.000 0.763 70 P CB 1.071 32.751 31.700 -0.033 0.000 0.810 71 V N 4.622 124.504 119.914 -0.053 0.000 2.630 71 V HA 0.433 4.553 4.120 -0.000 0.000 0.305 71 V C 0.851 176.997 176.094 0.086 0.000 1.046 71 V CA -0.936 61.360 62.300 -0.008 0.000 0.934 71 V CB 1.408 33.209 31.823 -0.037 0.000 1.003 71 V HN 0.485 nan 8.190 nan 0.000 0.451 72 I N 0.464 121.108 120.570 0.123 0.000 2.676 72 I HA 0.558 4.728 4.170 -0.000 0.000 0.309 72 I C 0.065 176.322 176.117 0.233 0.000 0.990 72 I CA -0.766 60.645 61.300 0.184 0.000 1.168 72 I CB 1.079 39.123 38.000 0.073 0.000 1.343 72 I HN 0.609 nan 8.210 nan 0.000 0.482 73 Q N 3.900 123.783 119.800 0.138 0.000 2.300 73 Q HA 0.139 4.479 4.340 -0.000 0.000 0.280 73 Q C 0.373 176.255 176.000 -0.196 0.000 1.033 73 Q CA 0.247 55.932 55.803 -0.196 0.000 0.903 73 Q CB 1.267 29.776 28.738 -0.381 0.000 1.195 73 Q HN 0.727 nan 8.270 nan 0.000 0.386 74 M N 1.497 120.911 119.600 -0.311 0.000 2.288 74 M HA -0.027 4.453 4.480 -0.000 0.000 0.266 74 M C -0.438 175.416 176.300 -0.743 0.000 1.072 74 M CA 1.267 56.240 55.300 -0.546 0.000 1.132 74 M CB 0.370 32.517 32.600 -0.755 0.000 1.386 74 M HN 0.500 nan 8.290 nan 0.000 0.432 75 Y N -0.739 119.450 120.300 -0.186 0.000 2.442 75 Y HA 0.438 4.988 4.550 -0.000 0.000 0.344 75 Y C -0.503 175.338 175.900 -0.099 0.000 0.976 75 Y CA -1.363 56.676 58.100 -0.101 0.000 1.040 75 Y CB 1.677 40.112 38.460 -0.041 0.000 1.228 75 Y HN -0.231 nan 8.280 nan 0.000 0.451 76 T N 2.481 117.106 114.554 0.119 0.000 2.949 76 T HA 0.247 4.597 4.350 -0.000 0.000 0.300 76 T C -1.122 173.609 174.700 0.051 0.000 0.988 76 T CA -0.921 61.224 62.100 0.076 0.000 0.993 76 T CB 0.769 69.676 68.868 0.064 0.000 0.984 76 T HN 0.501 nan 8.240 nan 0.000 0.442 77 N N 3.180 121.891 118.700 0.019 0.000 2.762 77 N HA 0.178 4.918 4.740 -0.000 0.000 0.252 77 N C 0.904 176.312 175.510 -0.169 0.000 1.269 77 N CA -0.481 52.546 53.050 -0.038 0.000 0.799 77 N CB 0.835 39.334 38.487 0.020 0.000 1.173 77 N HN 0.328 nan 8.380 nan 0.000 0.516 78 V N 0.398 120.109 119.914 -0.337 0.000 2.867 78 V HA -0.126 3.994 4.120 -0.000 0.000 0.260 78 V C 1.875 177.785 176.094 -0.306 0.000 1.099 78 V CA 1.335 63.275 62.300 -0.600 0.000 1.122 78 V CB -0.314 31.109 31.823 -0.666 0.000 0.708 78 V HN 0.561 nan 8.190 nan 0.000 0.490 79 D N 0.036 120.331 120.400 -0.175 0.000 2.183 79 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 79 D C 2.021 178.273 176.300 -0.080 0.000 0.962 79 D CA 0.894 54.829 54.000 -0.109 0.000 0.849 79 D CB 0.258 41.011 40.800 -0.078 0.000 0.978 79 D HN 0.516 nan 8.370 nan 0.000 0.488 80 Q N -0.005 119.754 119.800 -0.068 0.000 2.360 80 Q HA 0.012 4.352 4.340 -0.000 0.000 0.202 80 Q C -0.210 175.783 176.000 -0.011 0.000 0.915 80 Q CA 0.061 55.839 55.803 -0.041 0.000 0.943 80 Q CB 0.801 29.514 28.738 -0.041 0.000 1.064 80 Q HN 0.085 nan 8.270 nan 0.000 0.511 81 D N -0.069 120.323 120.400 -0.012 0.000 3.017 81 D HA -0.168 4.472 4.640 -0.000 0.000 0.220 81 D C -1.383 174.981 176.300 0.107 0.000 1.141 81 D CA 0.374 54.417 54.000 0.073 0.000 0.848 81 D CB -0.986 39.880 40.800 0.110 0.000 1.102 81 D HN 0.170 nan 8.370 nan 0.000 0.427 82 L N 0.484 121.758 121.223 0.085 0.000 2.341 82 L HA 0.727 5.067 4.340 -0.000 0.000 0.278 82 L C -0.511 176.464 176.870 0.175 0.000 1.005 82 L CA -0.786 54.138 54.840 0.140 0.000 0.818 82 L CB 1.879 44.005 42.059 0.111 0.000 1.259 82 L HN 0.074 nan 8.230 nan 0.000 0.418 83 V N 1.308 121.311 119.914 0.147 0.000 3.007 83 V HA 1.082 5.202 4.120 -0.000 0.000 0.311 83 V C -0.471 175.497 176.094 -0.210 0.000 1.120 83 V CA -0.065 62.203 62.300 -0.054 0.000 0.980 83 V CB 1.592 33.260 31.823 -0.258 0.000 1.033 83 V HN 0.986 nan 8.190 nan 0.000 0.429 84 G N 2.560 111.097 108.800 -0.437 0.000 2.753 84 G HA2 0.616 4.576 3.960 -0.000 0.000 0.295 84 G HA3 0.616 4.576 3.960 -0.000 0.000 0.295 84 G C -1.418 173.170 174.900 -0.520 0.000 1.437 84 G CA -0.572 44.154 45.100 -0.623 0.000 1.094 84 G HN 0.758 nan 8.290 nan 0.000 0.540 85 W N 1.098 122.269 121.300 -0.215 0.000 2.671 85 W HA 0.483 5.143 4.660 -0.000 0.000 0.360 85 W C -2.082 174.319 176.519 -0.197 0.000 1.128 85 W CA -1.952 55.291 57.345 -0.170 0.000 1.184 85 W CB 1.858 31.253 29.460 -0.109 0.000 1.415 85 W HN 0.292 nan 8.180 nan 0.000 0.604 86 P HA 0.152 nan 4.420 nan 0.000 0.275 86 P C -0.341 176.977 177.300 0.030 0.000 1.228 86 P CA 0.025 63.133 63.100 0.014 0.000 0.786 86 P CB 0.641 32.341 31.700 -0.001 0.000 0.927 87 A N 5.396 128.222 122.820 0.010 0.000 2.566 87 A HA 0.209 4.529 4.320 -0.000 0.000 0.245 87 A C -1.351 176.228 177.584 -0.008 0.000 1.056 87 A CA -0.523 51.522 52.037 0.014 0.000 0.757 87 A CB -1.390 17.622 19.000 0.020 0.000 0.979 87 A HN 0.475 nan 8.150 nan 0.000 0.508 88 P HA 0.145 nan 4.420 nan 0.000 0.279 88 P C -0.596 176.679 177.300 -0.042 0.000 1.282 88 P CA -0.421 62.644 63.100 -0.058 0.000 0.788 88 P CB 0.491 32.132 31.700 -0.099 0.000 1.139 89 Q N -1.050 118.720 119.800 -0.049 0.000 2.327 89 Q HA 0.390 4.730 4.340 -0.000 0.000 0.254 89 Q C 0.936 176.916 176.000 -0.034 0.000 0.952 89 Q CA 0.521 56.301 55.803 -0.037 0.000 0.884 89 Q CB 0.279 28.994 28.738 -0.040 0.000 1.224 89 Q HN 0.881 nan 8.270 nan 0.000 0.422 90 G N 1.368 110.154 108.800 -0.024 0.000 2.141 90 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 90 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 90 G C 0.086 174.977 174.900 -0.015 0.000 0.982 90 G CA 0.292 45.380 45.100 -0.020 0.000 0.662 90 G HN 0.698 nan 8.290 nan 0.000 0.527 91 S N -1.097 114.597 115.700 -0.010 0.000 2.681 91 S HA 0.874 5.344 4.470 -0.000 0.000 0.299 91 S C -0.180 174.425 174.600 0.008 0.000 1.113 91 S CA -0.744 57.456 58.200 0.001 0.000 1.013 91 S CB 2.664 65.867 63.200 0.005 0.000 1.076 91 S HN 0.516 nan 8.310 nan 0.000 0.534 92 R N 0.398 120.908 120.500 0.016 0.000 2.628 92 R HA 0.537 4.877 4.340 -0.000 0.000 0.288 92 R C -1.062 175.256 176.300 0.030 0.000 0.980 92 R CA -0.414 55.696 56.100 0.017 0.000 0.891 92 R CB 2.270 32.577 30.300 0.011 0.000 1.188 92 R HN 0.736 nan 8.270 nan 0.000 0.450 93 S N 3.218 118.936 115.700 0.031 0.000 2.499 93 S HA 0.366 4.836 4.470 -0.000 0.000 0.279 93 S C 0.169 174.781 174.600 0.019 0.000 1.219 93 S CA -0.624 57.604 58.200 0.047 0.000 1.062 93 S CB 0.684 63.920 63.200 0.060 0.000 0.978 93 S HN 0.343 nan 8.310 nan 0.000 0.489 94 L N 2.704 123.942 121.223 0.026 0.000 2.453 94 L HA 0.309 4.649 4.340 -0.000 0.000 0.261 94 L C 0.777 177.603 176.870 -0.074 0.000 1.179 94 L CA -0.469 54.357 54.840 -0.024 0.000 0.813 94 L CB 0.535 42.596 42.059 0.004 0.000 1.110 94 L HN 0.611 nan 8.230 nan 0.000 0.466 95 T N -0.114 114.313 114.554 -0.211 0.000 2.837 95 T HA 0.428 4.778 4.350 -0.000 0.000 0.285 95 T C -2.510 172.059 174.700 -0.218 0.000 0.984 95 T CA -2.064 59.852 62.100 -0.307 0.000 1.049 95 T CB 1.322 69.793 68.868 -0.663 0.000 0.947 95 T HN 0.243 nan 8.240 nan 0.000 0.472 96 P HA 0.193 nan 4.420 nan 0.000 0.270 96 P C -0.058 177.300 177.300 0.096 0.000 1.223 96 P CA -0.723 62.373 63.100 -0.007 0.000 0.785 96 P CB 0.388 32.080 31.700 -0.013 0.000 0.923 97 C N 2.034 121.395 119.300 0.102 0.000 2.605 97 C HA 0.354 4.814 4.460 -0.000 0.000 0.404 97 C C 1.343 176.383 174.990 0.083 0.000 1.284 97 C CA 0.678 59.772 59.018 0.128 0.000 2.199 97 C CB -0.824 26.952 27.740 0.061 0.000 2.647 97 C HN 0.752 nan 8.230 nan 0.000 0.604 98 T N -0.299 114.300 114.554 0.076 0.000 3.192 98 T HA 0.081 4.431 4.350 -0.000 0.000 0.295 98 T C 0.714 175.425 174.700 0.019 0.000 0.947 98 T CA 0.406 62.534 62.100 0.047 0.000 0.916 98 T CB -0.837 68.069 68.868 0.063 0.000 1.169 98 T HN 0.899 nan 8.240 nan 0.000 0.540 99 C N 0.338 119.640 119.300 0.003 0.000 2.935 99 C HA 0.694 5.154 4.460 -0.000 0.000 0.308 99 C C 1.997 176.986 174.990 -0.002 0.000 1.263 99 C CA 0.003 59.014 59.018 -0.011 0.000 1.738 99 C CB -1.061 26.657 27.740 -0.037 0.000 2.237 99 C HN 0.849 nan 8.230 nan 0.000 0.600 100 G N 2.127 110.930 108.800 0.005 0.000 2.338 100 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.296 100 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.296 100 G C 0.024 174.929 174.900 0.008 0.000 1.040 100 G CA 0.735 45.842 45.100 0.011 0.000 1.004 100 G HN 0.933 nan 8.290 nan 0.000 0.509 101 S N -1.284 114.417 115.700 0.003 0.000 2.632 101 S HA 0.644 5.114 4.470 -0.000 0.000 0.267 101 S C 1.569 176.169 174.600 -0.000 0.000 1.276 101 S CA 0.402 58.604 58.200 0.003 0.000 0.998 101 S CB 1.256 64.462 63.200 0.009 0.000 0.953 101 S HN 0.497 nan 8.310 nan 0.000 0.547 102 S N 0.979 116.676 115.700 -0.006 0.000 2.511 102 S HA 0.163 4.633 4.470 -0.000 0.000 0.214 102 S C -0.335 174.232 174.600 -0.055 0.000 0.997 102 S CA -0.184 58.008 58.200 -0.013 0.000 0.908 102 S CB 0.051 63.248 63.200 -0.005 0.000 0.803 102 S HN 0.688 nan 8.310 nan 0.000 0.504 103 D N 2.708 123.070 120.400 -0.064 0.000 2.483 103 D HA 0.226 4.866 4.640 -0.000 0.000 0.220 103 D C -0.646 175.497 176.300 -0.262 0.000 1.173 103 D CA -0.043 53.864 54.000 -0.155 0.000 0.964 103 D CB 0.522 41.284 40.800 -0.064 0.000 1.046 103 D HN 0.097 nan 8.370 nan 0.000 0.517 104 L N 1.735 122.752 121.223 -0.343 0.000 2.431 104 L HA 0.375 4.715 4.340 -0.000 0.000 0.260 104 L C -0.339 176.140 176.870 -0.651 0.000 1.098 104 L CA -0.648 54.003 54.840 -0.315 0.000 0.800 104 L CB 0.167 42.088 42.059 -0.229 0.000 1.210 104 L HN 0.225 nan 8.230 nan 0.000 0.465 105 Y N 0.893 121.145 120.300 -0.080 0.000 2.396 105 Y HA 0.526 5.076 4.550 -0.000 0.000 0.332 105 Y C -0.581 175.266 175.900 -0.088 0.000 1.034 105 Y CA -0.584 57.477 58.100 -0.065 0.000 1.057 105 Y CB 1.803 40.239 38.460 -0.041 0.000 1.220 105 Y HN 0.325 nan 8.280 nan 0.000 0.440 106 L N 3.921 125.148 121.223 0.007 0.000 2.309 106 L HA 0.807 5.147 4.340 -0.000 0.000 0.282 106 L C -1.123 175.729 176.870 -0.030 0.000 1.036 106 L CA -0.658 54.136 54.840 -0.077 0.000 0.806 106 L CB 1.081 43.004 42.059 -0.227 0.000 1.220 106 L HN 0.484 nan 8.230 nan 0.000 0.429 107 V N 3.508 123.407 119.914 -0.025 0.000 2.384 107 V HA 0.452 4.572 4.120 -0.000 0.000 0.287 107 V C 0.435 176.513 176.094 -0.026 0.000 1.020 107 V CA -0.413 61.881 62.300 -0.010 0.000 0.850 107 V CB 1.436 33.266 31.823 0.012 0.000 0.987 107 V HN 0.916 nan 8.190 nan 0.000 0.436 108 T N 2.085 116.603 114.554 -0.060 0.000 2.810 108 T HA 0.305 4.655 4.350 -0.000 0.000 0.277 108 T C 1.241 175.883 174.700 -0.096 0.000 0.973 108 T CA -0.359 61.691 62.100 -0.082 0.000 0.949 108 T CB 0.770 69.528 68.868 -0.183 0.000 1.075 108 T HN 0.740 nan 8.240 nan 0.000 0.537 109 R N -0.299 120.092 120.500 -0.182 0.000 2.285 109 R HA -0.051 4.289 4.340 -0.000 0.000 0.213 109 R C 1.068 177.174 176.300 -0.324 0.000 1.068 109 R CA 1.097 57.044 56.100 -0.254 0.000 1.004 109 R CB -0.588 29.511 30.300 -0.335 0.000 0.873 109 R HN 0.667 nan 8.270 nan 0.000 0.467 110 H N 0.146 119.183 119.070 -0.054 0.000 2.529 110 H HA 0.356 4.912 4.556 -0.000 0.000 0.277 110 H C 0.893 176.196 175.328 -0.041 0.000 1.004 110 H CA 0.286 56.303 56.048 -0.051 0.000 1.167 110 H CB 1.090 30.803 29.762 -0.081 0.000 1.445 110 H HN 0.403 nan 8.280 nan 0.000 0.554 111 A N 0.799 123.635 122.820 0.025 0.000 3.028 111 A HA -0.182 4.138 4.320 -0.000 0.000 0.248 111 A C -0.222 177.377 177.584 0.025 0.000 1.316 111 A CA 0.756 52.806 52.037 0.021 0.000 1.003 111 A CB -1.793 17.226 19.000 0.031 0.000 1.148 111 A HN 0.333 nan 8.150 nan 0.000 0.828 112 D N -0.328 120.076 120.400 0.008 0.000 2.304 112 D HA 0.490 5.130 4.640 -0.000 0.000 0.247 112 D C 0.239 176.555 176.300 0.027 0.000 1.089 112 D CA 0.123 54.139 54.000 0.026 0.000 0.910 112 D CB 1.548 42.327 40.800 -0.035 0.000 1.199 112 D HN 0.277 nan 8.370 nan 0.000 0.426 113 V N 2.392 122.351 119.914 0.074 0.000 2.483 113 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 113 V C 0.300 176.472 176.094 0.131 0.000 1.035 113 V CA -0.698 61.655 62.300 0.088 0.000 0.896 113 V CB 1.571 33.446 31.823 0.087 0.000 0.986 113 V HN 0.364 nan 8.190 nan 0.000 0.447 114 I N 6.040 126.675 120.570 0.109 0.000 2.439 114 I HA 0.372 4.542 4.170 -0.000 0.000 0.283 114 I C -2.595 173.538 176.117 0.027 0.000 1.023 114 I CA -1.949 59.404 61.300 0.089 0.000 1.100 114 I CB 2.610 40.644 38.000 0.055 0.000 1.238 114 I HN 0.431 nan 8.210 nan 0.000 0.445 115 P HA 0.142 nan 4.420 nan 0.000 0.269 115 P C -1.030 176.145 177.300 -0.208 0.000 1.209 115 P CA -0.053 62.918 63.100 -0.216 0.000 0.776 115 P CB 0.805 32.440 31.700 -0.109 0.000 0.876 116 V N 3.967 123.696 119.914 -0.307 0.000 2.777 116 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 116 V C -0.236 175.757 176.094 -0.169 0.000 1.112 116 V CA -0.757 61.437 62.300 -0.177 0.000 0.917 116 V CB 2.399 34.139 31.823 -0.138 0.000 1.018 116 V HN 0.383 nan 8.190 nan 0.000 0.426 117 R N 2.969 123.415 120.500 -0.091 0.000 2.202 117 R HA 0.363 4.703 4.340 -0.000 0.000 0.334 117 R C 0.107 176.402 176.300 -0.009 0.000 1.036 117 R CA -0.571 55.492 56.100 -0.061 0.000 0.878 117 R CB 0.845 31.120 30.300 -0.041 0.000 1.067 117 R HN 0.673 nan 8.270 nan 0.000 0.457 118 R N 3.626 124.130 120.500 0.006 0.000 2.399 118 R HA 0.009 4.349 4.340 -0.000 0.000 0.324 118 R C 0.723 177.054 176.300 0.053 0.000 1.030 118 R CA 0.045 56.190 56.100 0.076 0.000 0.984 118 R CB 0.429 30.784 30.300 0.091 0.000 0.961 118 R HN 0.407 nan 8.270 nan 0.000 0.433 119 R N 2.859 123.391 120.500 0.053 0.000 2.075 119 R HA 0.158 4.498 4.340 -0.000 0.000 0.220 119 R C 0.887 177.196 176.300 0.015 0.000 1.118 119 R CA 1.045 57.159 56.100 0.023 0.000 0.986 119 R CB -0.023 30.285 30.300 0.013 0.000 0.884 119 R HN 0.691 nan 8.270 nan 0.000 0.439 120 G N 0.583 109.387 108.800 0.008 0.000 2.816 120 G HA2 0.149 4.109 3.960 -0.000 0.000 0.288 120 G HA3 0.149 4.109 3.960 -0.000 0.000 0.288 120 G C -0.167 174.715 174.900 -0.030 0.000 1.334 120 G CA -0.224 44.862 45.100 -0.023 0.000 0.978 120 G HN 0.156 nan 8.290 nan 0.000 0.493 121 D N -1.692 118.675 120.400 -0.053 0.000 2.403 121 D HA -0.091 4.549 4.640 -0.000 0.000 0.227 121 D C 1.071 177.220 176.300 -0.252 0.000 0.995 121 D CA 1.223 55.196 54.000 -0.045 0.000 0.928 121 D CB 0.065 40.845 40.800 -0.034 0.000 0.887 121 D HN 0.344 nan 8.370 nan 0.000 0.529 122 S N -1.428 113.974 115.700 -0.497 0.000 3.088 122 S HA 0.245 4.715 4.470 -0.000 0.000 0.249 122 S C 0.133 174.178 174.600 -0.926 0.000 0.877 122 S CA -0.934 56.630 58.200 -1.061 0.000 1.184 122 S CB 0.402 63.278 63.200 -0.540 0.000 1.170 122 S HN 0.252 nan 8.310 nan 0.000 0.603 123 R N -0.036 120.170 120.500 -0.491 0.000 2.643 123 R HA 0.666 5.006 4.340 -0.000 0.000 0.269 123 R C -1.262 175.101 176.300 0.105 0.000 1.037 123 R CA -0.228 55.798 56.100 -0.123 0.000 0.894 123 R CB 1.421 31.669 30.300 -0.087 0.000 1.238 123 R HN 0.308 nan 8.270 nan 0.000 0.459 124 G N 0.700 109.595 108.800 0.157 0.000 2.706 124 G HA2 0.390 4.350 3.960 -0.000 0.000 0.297 124 G HA3 0.390 4.350 3.960 -0.000 0.000 0.297 124 G C -1.432 173.506 174.900 0.063 0.000 1.403 124 G CA -0.692 44.482 45.100 0.124 0.000 0.954 124 G HN 0.576 nan 8.290 nan 0.000 0.500 125 S N 1.456 117.172 115.700 0.027 0.000 2.438 125 S HA 0.562 5.032 4.470 -0.000 0.000 0.293 125 S C 0.278 174.873 174.600 -0.009 0.000 1.141 125 S CA -0.764 57.443 58.200 0.012 0.000 1.080 125 S CB 0.949 64.152 63.200 0.005 0.000 0.978 125 S HN 0.582 nan 8.310 nan 0.000 0.479 126 L N 3.876 125.096 121.223 -0.005 0.000 2.540 126 L HA 0.060 4.400 4.340 -0.000 0.000 0.276 126 L C 1.477 178.335 176.870 -0.020 0.000 1.212 126 L CA -0.344 54.486 54.840 -0.018 0.000 0.893 126 L CB -0.017 42.043 42.059 0.002 0.000 1.138 126 L HN 0.769 nan 8.230 nan 0.000 0.491 127 L N 1.646 122.848 121.223 -0.035 0.000 2.353 127 L HA -0.076 4.264 4.340 -0.000 0.000 0.220 127 L C 0.994 177.855 176.870 -0.015 0.000 1.133 127 L CA 0.952 55.775 54.840 -0.029 0.000 0.798 127 L CB -0.222 41.814 42.059 -0.038 0.000 0.922 127 L HN 0.655 nan 8.230 nan 0.000 0.445 128 S N -0.761 114.933 115.700 -0.011 0.000 2.737 128 S HA 0.399 4.869 4.470 -0.000 0.000 0.269 128 S C -2.531 172.063 174.600 -0.011 0.000 1.150 128 S CA -1.174 57.018 58.200 -0.013 0.000 1.077 128 S CB 1.259 64.449 63.200 -0.017 0.000 1.075 128 S HN -0.205 nan 8.310 nan 0.000 0.476 129 P HA 0.282 nan 4.420 nan 0.000 0.267 129 P C -0.715 176.579 177.300 -0.010 0.000 1.200 129 P CA -0.176 62.926 63.100 0.004 0.000 0.772 129 P CB 0.438 32.141 31.700 0.005 0.000 0.855 130 R N 2.668 123.178 120.500 0.016 0.000 2.837 130 R HA 0.493 4.833 4.340 -0.000 0.000 0.271 130 R C -2.752 173.579 176.300 0.053 0.000 0.993 130 R CA -2.340 53.757 56.100 -0.005 0.000 0.931 130 R CB 0.939 31.250 30.300 0.019 0.000 1.206 130 R HN 0.304 nan 8.270 nan 0.000 0.474 131 P HA 0.013 nan 4.420 nan 0.000 0.268 131 P C 0.939 178.319 177.300 0.134 0.000 1.205 131 P CA -0.326 62.818 63.100 0.073 0.000 0.771 131 P CB 0.722 32.455 31.700 0.056 0.000 0.858 132 I N 3.517 124.159 120.570 0.120 0.000 2.381 132 I HA -0.311 3.859 4.170 -0.000 0.000 0.255 132 I C 2.035 178.254 176.117 0.168 0.000 1.140 132 I CA 2.010 63.396 61.300 0.143 0.000 1.404 132 I CB -0.994 37.073 38.000 0.112 0.000 1.075 132 I HN 0.375 nan 8.210 nan 0.000 0.433 133 S N -0.359 115.435 115.700 0.157 0.000 2.387 133 S HA -0.324 4.146 4.470 -0.000 0.000 0.230 133 S C 2.142 176.883 174.600 0.235 0.000 1.035 133 S CA 1.642 59.943 58.200 0.168 0.000 1.014 133 S CB -1.378 61.905 63.200 0.139 0.000 0.836 133 S HN 0.627 nan 8.310 nan 0.000 0.466 134 Y N 1.614 121.977 120.300 0.105 0.000 2.293 134 Y HA 0.164 4.714 4.550 -0.000 0.000 0.291 134 Y C 1.743 177.737 175.900 0.157 0.000 1.137 134 Y CA 0.821 58.994 58.100 0.122 0.000 1.202 134 Y CB -0.196 38.310 38.460 0.078 0.000 0.990 134 Y HN 0.188 nan 8.280 nan 0.000 0.537 135 L N -0.039 121.313 121.223 0.214 0.000 2.554 135 L HA 0.103 4.443 4.340 -0.000 0.000 0.225 135 L C 0.802 177.811 176.870 0.231 0.000 1.104 135 L CA 0.340 55.285 54.840 0.176 0.000 0.866 135 L CB -0.328 41.871 42.059 0.234 0.000 1.047 135 L HN -0.158 nan 8.230 nan 0.000 0.468 136 K N 0.345 120.860 120.400 0.191 0.000 2.489 136 K HA 0.220 4.540 4.320 -0.000 0.000 0.278 136 K C 1.220 177.898 176.600 0.129 0.000 1.000 136 K CA 0.978 57.364 56.287 0.164 0.000 1.012 136 K CB 0.103 32.691 32.500 0.147 0.000 0.903 136 K HN 0.237 nan 8.250 nan 0.000 0.485 137 G N 2.308 111.185 108.800 0.127 0.000 2.184 137 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 137 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 137 G C 0.496 175.464 174.900 0.113 0.000 0.975 137 G CA 0.600 45.766 45.100 0.108 0.000 0.642 137 G HN 0.609 nan 8.290 nan 0.000 0.536 138 S N 0.363 116.171 115.700 0.180 0.000 2.575 138 S HA 0.349 4.819 4.470 -0.000 0.000 0.215 138 S C 1.206 176.015 174.600 0.348 0.000 0.966 138 S CA 0.503 58.858 58.200 0.257 0.000 0.911 138 S CB 0.443 63.824 63.200 0.302 0.000 0.780 138 S HN 0.662 nan 8.310 nan 0.000 0.514 139 S N 1.293 117.048 115.700 0.091 0.000 2.552 139 S HA 0.420 4.890 4.470 -0.000 0.000 0.289 139 S C 1.505 176.170 174.600 0.108 0.000 1.304 139 S CA 0.442 58.553 58.200 -0.147 0.000 1.063 139 S CB 0.633 63.702 63.200 -0.218 0.000 0.848 139 S HN 0.679 nan 8.310 nan 0.000 0.499 140 G N 1.936 110.809 108.800 0.122 0.000 2.279 140 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.223 140 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.223 140 G C 0.467 175.500 174.900 0.222 0.000 1.015 140 G CA -0.174 45.048 45.100 0.204 0.000 0.621 140 G HN 1.168 nan 8.290 nan 0.000 0.506 141 G N 1.531 110.486 108.800 0.259 0.000 2.690 141 G HA2 0.470 4.430 3.960 -0.000 0.000 0.239 141 G HA3 0.470 4.430 3.960 -0.000 0.000 0.239 141 G C -1.757 173.257 174.900 0.189 0.000 1.233 141 G CA 0.283 45.514 45.100 0.219 0.000 0.847 141 G HN 0.471 nan 8.290 nan 0.000 0.588 142 P HA 0.304 nan 4.420 nan 0.000 0.290 142 P C -0.869 176.433 177.300 0.004 0.000 1.275 142 P CA -0.605 62.531 63.100 0.059 0.000 0.841 142 P CB 1.894 33.623 31.700 0.050 0.000 1.042 143 L N 3.635 124.816 121.223 -0.069 0.000 2.276 143 L HA 0.364 4.704 4.340 -0.000 0.000 0.286 143 L C -0.294 176.510 176.870 -0.108 0.000 1.024 143 L CA -0.755 53.986 54.840 -0.166 0.000 0.826 143 L CB 0.975 42.772 42.059 -0.438 0.000 1.211 143 L HN 0.299 nan 8.230 nan 0.000 0.422 144 L N 3.733 124.948 121.223 -0.014 0.000 2.325 144 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 144 L C 0.533 177.477 176.870 0.123 0.000 1.023 144 L CA -0.383 54.490 54.840 0.056 0.000 0.811 144 L CB 1.460 43.569 42.059 0.083 0.000 1.249 144 L HN 0.688 nan 8.230 nan 0.000 0.431 145 C N 1.664 121.018 119.300 0.090 0.000 2.470 145 C HA 0.478 4.938 4.460 -0.000 0.000 0.350 145 C C -1.083 173.988 174.990 0.135 0.000 1.341 145 C CA -1.237 57.841 59.018 0.100 0.000 2.440 145 C CB 0.547 28.302 27.740 0.026 0.000 2.295 145 C HN 0.778 nan 8.230 nan 0.000 0.645 146 P HA -0.012 nan 4.420 nan 0.000 0.224 146 P C 1.013 178.276 177.300 -0.062 0.000 1.142 146 P CA 2.297 65.431 63.100 0.056 0.000 0.778 146 P CB -0.105 31.637 31.700 0.070 0.000 0.764 147 A N -1.294 121.471 122.820 -0.091 0.000 2.308 147 A HA 0.495 4.815 4.320 -0.000 0.000 0.217 147 A C 1.520 179.068 177.584 -0.059 0.000 1.216 147 A CA 0.460 52.395 52.037 -0.171 0.000 0.864 147 A CB -0.967 17.777 19.000 -0.426 0.000 0.902 147 A HN 0.201 nan 8.150 nan 0.000 0.499 148 G N -0.268 108.535 108.800 0.006 0.000 2.198 148 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 148 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 148 G C -0.086 174.948 174.900 0.223 0.000 1.025 148 G CA 0.539 45.688 45.100 0.081 0.000 0.769 148 G HN 0.796 nan 8.290 nan 0.000 0.507 149 H N -0.198 118.871 119.070 -0.002 0.000 2.457 149 H HA 0.556 5.112 4.556 -0.000 0.000 0.335 149 H C 0.731 176.050 175.328 -0.014 0.000 1.115 149 H CA -0.609 55.437 56.048 -0.003 0.000 1.219 149 H CB 1.640 31.401 29.762 -0.003 0.000 1.471 149 H HN 0.464 nan 8.280 nan 0.000 0.491 150 A N 3.277 126.142 122.820 0.075 0.000 2.526 150 A HA 0.063 4.383 4.320 -0.000 0.000 0.267 150 A C 1.034 178.608 177.584 -0.017 0.000 1.095 150 A CA -0.146 51.896 52.037 0.009 0.000 0.775 150 A CB -0.193 18.798 19.000 -0.014 0.000 1.036 150 A HN 0.592 nan 8.150 nan 0.000 0.510 151 V N 3.023 122.895 119.914 -0.069 0.000 2.685 151 V HA 0.347 4.467 4.120 -0.000 0.000 0.244 151 V C 1.436 177.437 176.094 -0.154 0.000 1.054 151 V CA 1.557 63.791 62.300 -0.111 0.000 1.076 151 V CB -0.570 31.140 31.823 -0.188 0.000 0.725 151 V HN 1.159 nan 8.190 nan 0.000 0.467 152 G N -0.904 107.757 108.800 -0.232 0.000 2.548 152 G HA2 0.558 4.518 3.960 -0.000 0.000 0.301 152 G HA3 0.558 4.518 3.960 -0.000 0.000 0.301 152 G C -2.407 172.451 174.900 -0.071 0.000 1.349 152 G CA -0.579 44.437 45.100 -0.140 0.000 0.792 152 G HN -0.055 nan 8.290 nan 0.000 0.481 153 L N 0.533 121.807 121.223 0.085 0.000 2.322 153 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 153 L C -0.414 176.632 176.870 0.292 0.000 1.014 153 L CA -0.815 54.109 54.840 0.141 0.000 0.815 153 L CB 1.481 43.601 42.059 0.102 0.000 1.247 153 L HN 0.490 nan 8.230 nan 0.000 0.421 154 F N 3.930 123.945 119.950 0.108 0.000 2.557 154 F HA 0.136 4.663 4.527 -0.000 0.000 0.384 154 F C 1.215 177.115 175.800 0.166 0.000 1.057 154 F CA 0.475 58.563 58.000 0.147 0.000 1.169 154 F CB 0.290 39.351 39.000 0.103 0.000 1.070 154 F HN 0.608 nan 8.300 nan 0.000 0.554 155 R N 3.576 124.128 120.500 0.086 0.000 2.121 155 R HA 0.552 4.892 4.340 -0.000 0.000 0.206 155 R C -0.506 175.646 176.300 -0.245 0.000 1.094 155 R CA 0.797 56.868 56.100 -0.048 0.000 1.055 155 R CB 0.283 30.628 30.300 0.075 0.000 0.964 155 R HN 0.700 nan 8.270 nan 0.000 0.473 156 A N -0.338 122.322 122.820 -0.267 0.000 2.597 156 A HA 0.650 4.970 4.320 -0.000 0.000 0.292 156 A C -1.650 176.013 177.584 0.132 0.000 1.057 156 A CA -0.421 51.488 52.037 -0.214 0.000 0.674 156 A CB 0.999 19.919 19.000 -0.133 0.000 1.278 156 A HN 0.275 nan 8.150 nan 0.000 0.416 157 A N -0.043 122.885 122.820 0.179 0.000 2.302 157 A HA 0.668 4.987 4.320 -0.000 0.000 0.285 157 A C -0.495 177.173 177.584 0.141 0.000 1.105 157 A CA -0.335 51.871 52.037 0.281 0.000 0.816 157 A CB 0.647 19.815 19.000 0.279 0.000 1.067 157 A HN 1.550 nan 8.150 nan 0.000 0.489 158 V N 1.754 121.744 119.914 0.127 0.000 2.305 158 V HA 0.313 4.433 4.120 -0.000 0.000 0.275 158 V C -0.419 175.714 176.094 0.065 0.000 1.020 158 V CA -0.503 61.841 62.300 0.073 0.000 0.811 158 V CB 0.150 32.010 31.823 0.061 0.000 1.031 158 V HN 1.065 nan 8.190 nan 0.000 0.439 159 C N 1.745 121.078 119.300 0.055 0.000 2.456 159 C HA 0.865 5.325 4.460 -0.000 0.000 0.325 159 C C 0.350 175.360 174.990 0.033 0.000 1.217 159 C CA -0.698 58.349 59.018 0.049 0.000 1.687 159 C CB 0.999 28.774 27.740 0.059 0.000 2.270 159 C HN 0.645 nan 8.230 nan 0.000 0.499 160 T N 3.071 117.643 114.554 0.029 0.000 2.772 160 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 160 T C 0.273 174.985 174.700 0.021 0.000 0.994 160 T CA -0.438 61.674 62.100 0.020 0.000 0.951 160 T CB 0.343 69.221 68.868 0.016 0.000 0.933 160 T HN 0.842 nan 8.240 nan 0.000 0.447 161 R N 1.995 122.506 120.500 0.019 0.000 3.531 161 R HA -0.203 4.137 4.340 -0.000 0.000 0.280 161 R C 1.034 177.349 176.300 0.024 0.000 1.130 161 R CA 0.559 56.670 56.100 0.018 0.000 0.757 161 R CB -2.266 28.043 30.300 0.014 0.000 1.218 161 R HN 1.271 nan 8.270 nan 0.000 0.454 162 G N -1.062 107.756 108.800 0.030 0.000 2.160 162 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.251 162 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.251 162 G C -0.003 174.925 174.900 0.046 0.000 1.008 162 G CA 0.158 45.281 45.100 0.039 0.000 0.724 162 G HN 0.290 nan 8.290 nan 0.000 0.514 163 V N 0.777 120.716 119.914 0.042 0.000 2.349 163 V HA 0.726 4.846 4.120 -0.000 0.000 0.284 163 V C 0.673 176.798 176.094 0.052 0.000 1.014 163 V CA -0.469 61.857 62.300 0.043 0.000 0.826 163 V CB 1.356 33.195 31.823 0.027 0.000 1.009 163 V HN 1.107 nan 8.190 nan 0.000 0.431 164 A N 5.301 128.165 122.820 0.074 0.000 2.451 164 A HA 0.484 4.804 4.320 -0.000 0.000 0.266 164 A C 0.849 178.471 177.584 0.064 0.000 1.119 164 A CA -0.076 52.013 52.037 0.086 0.000 0.786 164 A CB 0.047 19.122 19.000 0.125 0.000 1.061 164 A HN 0.970 nan 8.150 nan 0.000 0.503 165 K N 1.471 121.903 120.400 0.054 0.000 2.589 165 K HA 0.592 4.912 4.320 -0.000 0.000 0.198 165 K C -0.201 176.421 176.600 0.037 0.000 1.114 165 K CA 0.432 56.741 56.287 0.036 0.000 1.070 165 K CB 0.519 33.035 32.500 0.025 0.000 0.860 165 K HN 1.067 nan 8.250 nan 0.000 0.536 166 A N 0.643 123.497 122.820 0.056 0.000 2.583 166 A HA 0.567 4.887 4.320 -0.000 0.000 0.292 166 A C -1.588 176.062 177.584 0.111 0.000 1.045 166 A CA -0.447 51.629 52.037 0.065 0.000 0.672 166 A CB 1.391 20.422 19.000 0.051 0.000 1.283 166 A HN 0.386 nan 8.150 nan 0.000 0.419 167 V N -1.410 118.592 119.914 0.146 0.000 2.971 167 V HA 0.809 4.929 4.120 -0.000 0.000 0.309 167 V C -1.328 174.923 176.094 0.263 0.000 1.130 167 V CA -0.859 61.604 62.300 0.271 0.000 0.964 167 V CB 2.052 34.057 31.823 0.304 0.000 1.029 167 V HN 0.800 nan 8.190 nan 0.000 0.427 168 D N 2.364 122.922 120.400 0.263 0.000 2.193 168 D HA 0.757 5.397 4.640 -0.000 0.000 0.249 168 D C -0.843 175.622 176.300 0.276 0.000 1.034 168 D CA 0.272 54.343 54.000 0.119 0.000 0.902 168 D CB 1.918 42.739 40.800 0.035 0.000 1.182 168 D HN 0.717 nan 8.370 nan 0.000 0.436 169 F N -0.716 119.302 119.950 0.113 0.000 2.654 169 F HA 0.523 5.050 4.527 -0.000 0.000 0.308 169 F C -1.266 174.561 175.800 0.044 0.000 1.108 169 F CA -1.252 56.818 58.000 0.116 0.000 0.957 169 F CB 0.504 39.587 39.000 0.139 0.000 1.309 169 F HN 0.083 nan 8.300 nan 0.000 0.446 170 I N 4.623 125.383 120.570 0.317 0.000 2.291 170 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 170 I C -2.160 174.096 176.117 0.232 0.000 1.064 170 I CA -1.927 59.464 61.300 0.151 0.000 1.269 170 I CB 0.769 38.802 38.000 0.055 0.000 1.418 170 I HN 0.325 nan 8.210 nan 0.000 0.485 171 P HA -0.041 nan 4.420 nan 0.000 0.269 171 P C 1.210 178.513 177.300 0.004 0.000 1.209 171 P CA -0.109 63.126 63.100 0.226 0.000 0.776 171 P CB 1.222 33.035 31.700 0.189 0.000 0.876 172 V N 0.754 120.642 119.914 -0.045 0.000 2.453 172 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 172 V C 1.981 177.979 176.094 -0.160 0.000 1.068 172 V CA 1.943 64.150 62.300 -0.155 0.000 1.070 172 V CB -1.786 29.966 31.823 -0.117 0.000 0.664 172 V HN 0.317 nan 8.190 nan 0.000 0.461 173 E N 1.619 121.769 120.200 -0.084 0.000 2.097 173 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 173 E C 2.052 178.580 176.600 -0.120 0.000 1.000 173 E CA 1.993 58.346 56.400 -0.078 0.000 0.804 173 E CB -0.639 29.038 29.700 -0.038 0.000 0.740 173 E HN 0.732 nan 8.360 nan 0.000 0.454 174 N N -0.244 118.377 118.700 -0.132 0.000 2.084 174 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 174 N C 1.484 176.829 175.510 -0.275 0.000 1.030 174 N CA 0.811 53.765 53.050 -0.159 0.000 0.849 174 N CB -0.345 38.064 38.487 -0.130 0.000 1.012 174 N HN 0.054 nan 8.380 nan 0.000 0.423 175 L N 1.407 122.359 121.223 -0.451 0.000 2.012 175 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 175 L C 1.980 178.508 176.870 -0.570 0.000 1.073 175 L CA 1.598 55.898 54.840 -0.899 0.000 0.748 175 L CB -0.870 40.421 42.059 -1.281 0.000 0.891 175 L HN 0.271 nan 8.230 nan 0.000 0.431 176 E N -1.471 118.537 120.200 -0.320 0.000 2.204 176 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 176 E C 2.023 178.554 176.600 -0.115 0.000 0.989 176 E CA 1.413 57.722 56.400 -0.152 0.000 0.824 176 E CB -0.196 29.446 29.700 -0.097 0.000 0.756 176 E HN 0.463 nan 8.360 nan 0.000 0.477 177 T N 0.466 114.940 114.554 -0.133 0.000 2.701 177 T HA -0.110 4.240 4.350 -0.000 0.000 0.263 177 T C 1.919 176.571 174.700 -0.079 0.000 1.040 177 T CA 1.585 63.634 62.100 -0.085 0.000 1.147 177 T CB -0.350 68.470 68.868 -0.079 0.000 0.865 177 T HN 0.167 nan 8.240 nan 0.000 0.426 178 T N 2.239 116.716 114.554 -0.129 0.000 3.077 178 T HA 0.128 4.477 4.350 -0.000 0.000 0.269 178 T C 0.841 175.407 174.700 -0.223 0.000 1.146 178 T CA 0.698 62.729 62.100 -0.114 0.000 1.091 178 T CB -0.285 68.529 68.868 -0.090 0.000 0.892 178 T HN 0.323 nan 8.240 nan 0.000 0.533 179 M N 0.000 119.485 119.600 -0.192 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 179 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411