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 1wt1_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGRFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.294 176.300 -0.010 0.000 1.140 63 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 63 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 64 V N 1.219 121.129 119.914 -0.007 0.000 2.963 64 V HA 0.453 4.573 4.120 0.000 0.000 0.306 64 V C 0.688 176.781 176.094 -0.001 0.000 1.077 64 V CA -0.531 61.769 62.300 -0.001 0.000 1.124 64 V CB 0.614 32.439 31.823 0.003 0.000 0.987 64 V HN 0.586 nan 8.190 nan 0.000 0.487 65 S N 3.250 118.953 115.700 0.005 0.000 2.572 65 S HA 0.401 4.872 4.470 0.000 0.000 0.279 65 S C -0.123 174.485 174.600 0.014 0.000 1.341 65 S CA -0.622 57.583 58.200 0.009 0.000 1.043 65 S CB -0.145 63.062 63.200 0.011 0.000 0.887 65 S HN 0.667 nan 8.310 nan 0.000 0.516 66 L N 5.268 126.503 121.223 0.020 0.000 2.453 66 L HA 0.422 4.762 4.340 0.000 0.000 0.261 66 L C -1.398 175.493 176.870 0.036 0.000 1.179 66 L CA -1.642 53.217 54.840 0.031 0.000 0.813 66 L CB 0.176 42.261 42.059 0.044 0.000 1.110 66 L HN 0.629 nan 8.230 nan 0.000 0.466 67 P HA 0.173 nan 4.420 nan 0.000 0.281 67 P C -1.107 176.221 177.300 0.047 0.000 1.281 67 P CA -0.910 62.212 63.100 0.036 0.000 0.811 67 P CB 0.724 32.444 31.700 0.033 0.000 1.154 68 R N 0.973 121.493 120.500 0.033 0.000 2.570 68 R HA 0.275 4.615 4.340 0.000 0.000 0.277 68 R C -0.539 175.788 176.300 0.045 0.000 1.039 68 R CA 0.444 56.560 56.100 0.027 0.000 1.065 68 R CB -0.110 30.194 30.300 0.008 0.000 0.964 68 R HN 0.457 nan 8.270 nan 0.000 0.428 69 M N 4.113 123.746 119.600 0.054 0.000 2.386 69 M HA 0.290 4.770 4.480 0.000 0.000 0.293 69 M C -1.348 174.931 176.300 -0.035 0.000 1.120 69 M CA -1.065 54.298 55.300 0.106 0.000 0.909 69 M CB 2.701 35.480 32.600 0.298 0.000 1.661 69 M HN 0.284 nan 8.290 nan 0.000 0.452 70 V N 3.854 123.761 119.914 -0.010 0.000 2.347 70 V HA 0.632 4.753 4.120 0.000 0.000 0.280 70 V C -1.261 174.817 176.094 -0.027 0.000 1.021 70 V CA -0.425 61.797 62.300 -0.130 0.000 0.847 70 V CB 0.792 32.579 31.823 -0.060 0.000 0.990 70 V HN 0.813 nan 8.190 nan 0.000 0.444 71 Y N 3.476 123.778 120.300 0.003 0.000 2.656 71 Y HA 0.789 5.339 4.550 0.000 0.000 0.334 71 Y C -3.011 172.889 175.900 -0.001 0.000 1.179 71 Y CA -3.329 54.772 58.100 0.001 0.000 1.050 71 Y CB 0.102 38.566 38.460 0.005 0.000 1.308 71 Y HN 0.426 nan 8.280 nan 0.000 0.456 72 P HA 0.063 nan 4.420 nan 0.000 0.262 72 P C -0.816 176.595 177.300 0.185 0.000 1.182 72 P CA -0.121 63.056 63.100 0.127 0.000 0.761 72 P CB 0.620 32.377 31.700 0.096 0.000 0.795 73 Q N 4.129 123.976 119.800 0.079 0.000 2.337 73 Q HA 0.136 4.476 4.340 0.000 0.000 0.270 73 Q C -2.032 174.025 176.000 0.095 0.000 1.002 73 Q CA -1.588 54.266 55.803 0.086 0.000 0.888 73 Q CB 0.161 28.913 28.738 0.025 0.000 1.222 73 Q HN 0.302 nan 8.270 nan 0.000 0.400 74 P HA 0.037 nan 4.420 nan 0.000 0.268 74 P C -1.434 175.893 177.300 0.046 0.000 1.205 74 P CA 0.283 63.427 63.100 0.073 0.000 0.771 74 P CB 0.439 32.184 31.700 0.075 0.000 0.858 75 K N 2.089 122.507 120.400 0.031 0.000 2.299 75 K HA 0.188 4.508 4.320 0.000 0.000 0.268 75 K C 0.881 177.491 176.600 0.017 0.000 1.075 75 K CA -0.532 55.767 56.287 0.020 0.000 0.936 75 K CB 0.956 33.464 32.500 0.012 0.000 1.228 75 K HN 0.094 nan 8.250 nan 0.000 0.454 76 V N 2.949 122.874 119.914 0.018 0.000 2.380 76 V HA -0.240 3.880 4.120 0.000 0.000 0.251 76 V C 1.496 177.597 176.094 0.011 0.000 1.063 76 V CA 1.660 63.970 62.300 0.016 0.000 1.055 76 V CB -0.366 31.466 31.823 0.016 0.000 0.657 76 V HN 0.693 nan 8.190 nan 0.000 0.455 77 L N -0.370 120.858 121.223 0.008 0.000 2.728 77 L HA 0.203 4.543 4.340 0.000 0.000 0.235 77 L C 0.094 176.964 176.870 0.001 0.000 1.197 77 L CA 0.165 55.007 54.840 0.004 0.000 0.992 77 L CB -0.139 41.922 42.059 0.003 0.000 1.263 77 L HN 0.222 nan 8.230 nan 0.000 0.484 78 T N 0.187 114.742 114.554 0.001 0.000 2.930 78 T HA 0.356 4.706 4.350 0.000 0.000 0.313 78 T C -2.397 172.300 174.700 -0.006 0.000 1.019 78 T CA -1.107 60.990 62.100 -0.004 0.000 1.004 78 T CB 1.910 70.776 68.868 -0.004 0.000 0.987 78 T HN -0.162 nan 8.240 nan 0.000 0.456 79 P HA 0.198 nan 4.420 nan 0.000 0.268 79 P C -0.397 176.890 177.300 -0.022 0.000 1.205 79 P CA -0.457 62.635 63.100 -0.015 0.000 0.771 79 P CB 0.442 32.129 31.700 -0.021 0.000 0.858 80 C N 5.984 125.273 119.300 -0.018 0.000 2.225 80 C HA 0.351 4.811 4.460 0.000 0.000 0.437 80 C C -0.426 174.538 174.990 -0.043 0.000 1.039 80 C CA 0.051 59.054 59.018 -0.024 0.000 1.406 80 C CB -2.363 25.374 27.740 -0.005 0.000 1.548 80 C HN 0.466 nan 8.230 nan 0.000 0.515 81 R N 2.052 122.511 120.500 -0.069 0.000 1.991 81 R HA -0.085 4.256 4.340 0.000 0.000 0.426 81 R C -0.139 176.091 176.300 -0.116 0.000 1.233 81 R CA 0.309 56.338 56.100 -0.119 0.000 0.767 81 R CB -1.237 28.953 30.300 -0.183 0.000 2.504 81 R HN 0.920 nan 8.270 nan 0.000 0.559 82 K N 0.559 120.893 120.400 -0.109 0.000 2.387 82 K HA 0.114 4.434 4.320 0.000 0.000 0.203 82 K C 0.316 176.855 176.600 -0.101 0.000 1.030 82 K CA 0.226 56.461 56.287 -0.086 0.000 1.099 82 K CB 0.635 33.100 32.500 -0.058 0.000 0.863 82 K HN 0.420 nan 8.250 nan 0.000 0.529 83 D N 1.136 121.443 120.400 -0.155 0.000 2.407 83 D HA -0.004 4.636 4.640 0.000 0.000 0.208 83 D C 0.685 176.849 176.300 -0.226 0.000 1.083 83 D CA -0.017 53.888 54.000 -0.159 0.000 0.844 83 D CB 0.386 41.091 40.800 -0.158 0.000 0.967 83 D HN 0.127 nan 8.370 nan 0.000 0.506 84 V N -2.542 117.179 119.914 -0.322 0.000 3.188 84 V HA 0.541 4.661 4.120 0.000 0.000 0.305 84 V C -0.975 174.985 176.094 -0.225 0.000 1.232 84 V CA -1.490 60.570 62.300 -0.399 0.000 1.043 84 V CB 2.104 33.256 31.823 -1.117 0.000 1.068 84 V HN -0.019 nan 8.190 nan 0.000 0.439 85 L N 3.059 124.261 121.223 -0.036 0.000 2.319 85 L HA 0.587 4.928 4.340 0.000 0.000 0.280 85 L C 0.847 177.818 176.870 0.168 0.000 1.099 85 L CA 0.751 55.641 54.840 0.083 0.000 0.828 85 L CB 1.513 43.679 42.059 0.178 0.000 1.150 85 L HN 0.937 nan 8.230 nan 0.000 0.442 86 V N 3.521 123.504 119.914 0.114 0.000 3.578 86 V HA 0.412 4.532 4.120 0.000 0.000 0.290 86 V C 0.115 176.277 176.094 0.112 0.000 1.376 86 V CA 0.192 62.604 62.300 0.187 0.000 1.083 86 V CB 0.300 32.200 31.823 0.128 0.000 0.911 86 V HN 0.495 nan 8.190 nan 0.000 0.433 87 V N 1.245 121.193 119.914 0.057 0.000 2.851 87 V HA 0.665 4.785 4.120 0.000 0.000 0.307 87 V C 0.143 176.188 176.094 -0.081 0.000 1.129 87 V CA 0.504 62.792 62.300 -0.020 0.000 0.932 87 V CB 2.404 34.218 31.823 -0.015 0.000 1.024 87 V HN 0.671 nan 8.190 nan 0.000 0.426 88 T N 3.720 118.120 114.554 -0.257 0.000 2.816 88 T HA 0.473 4.823 4.350 0.000 0.000 0.282 88 T C -1.951 172.491 174.700 -0.430 0.000 0.993 88 T CA -1.266 60.541 62.100 -0.487 0.000 0.994 88 T CB 1.262 69.314 68.868 -1.359 0.000 1.025 88 T HN 0.520 nan 8.240 nan 0.000 0.529 89 P HA 0.070 nan 4.420 nan 0.000 0.225 89 P C 0.304 177.669 177.300 0.110 0.000 1.148 89 P CA 0.651 63.737 63.100 -0.023 0.000 0.779 89 P CB -0.166 31.611 31.700 0.128 0.000 0.780 90 W N -1.837 119.524 121.300 0.102 0.000 3.067 90 W HA 0.506 5.166 4.660 0.000 0.000 0.417 90 W C -0.320 176.249 176.519 0.084 0.000 1.029 90 W CA -0.570 56.823 57.345 0.081 0.000 1.992 90 W CB -0.963 28.544 29.460 0.077 0.000 1.122 90 W HN -0.330 nan 8.180 nan 0.000 0.681 91 L N 0.586 121.770 121.223 -0.066 0.000 3.717 91 L HA -0.257 4.083 4.340 0.000 0.000 0.411 91 L C 0.542 177.389 176.870 -0.038 0.000 1.233 91 L CA 0.605 55.422 54.840 -0.037 0.000 0.917 91 L CB -2.170 39.919 42.059 0.050 0.000 1.902 91 L HN 0.405 nan 8.230 nan 0.000 0.894 92 A N 0.579 123.287 122.820 -0.186 0.000 2.292 92 A HA 0.795 5.115 4.320 0.000 0.000 0.319 92 A C -1.914 175.622 177.584 -0.079 0.000 1.206 92 A CA -1.308 50.702 52.037 -0.046 0.000 0.835 92 A CB 0.694 19.738 19.000 0.073 0.000 1.164 92 A HN 0.092 nan 8.150 nan 0.000 0.505 93 P HA 0.267 nan 4.420 nan 0.000 0.275 93 P C -0.782 176.495 177.300 -0.037 0.000 1.228 93 P CA 0.163 63.256 63.100 -0.012 0.000 0.786 93 P CB 0.797 32.504 31.700 0.011 0.000 0.927 94 I N 2.326 122.893 120.570 -0.005 0.000 2.330 94 I HA 0.152 4.322 4.170 0.000 0.000 0.289 94 I C 0.199 176.292 176.117 -0.040 0.000 1.001 94 I CA -1.161 60.098 61.300 -0.068 0.000 1.193 94 I CB 1.633 39.646 38.000 0.023 0.000 1.345 94 I HN 0.000 nan 8.210 nan 0.000 0.461 95 V N 6.335 126.121 119.914 -0.213 0.000 2.397 95 V HA 0.067 4.187 4.120 0.000 0.000 0.262 95 V C -0.553 175.493 176.094 -0.081 0.000 1.047 95 V CA -0.052 62.180 62.300 -0.113 0.000 1.003 95 V CB -0.799 30.835 31.823 -0.314 0.000 1.037 95 V HN 0.567 nan 8.190 nan 0.000 0.480 96 W N 1.961 123.374 121.300 0.188 0.000 2.781 96 W HA 0.578 5.238 4.660 0.000 0.000 0.345 96 W C 0.186 176.810 176.519 0.175 0.000 1.085 96 W CA -1.011 56.426 57.345 0.153 0.000 1.198 96 W CB 1.129 30.615 29.460 0.044 0.000 1.423 96 W HN 0.424 nan 8.180 nan 0.000 0.532 97 E N 0.706 121.112 120.200 0.343 0.000 2.415 97 E HA 0.366 4.716 4.350 0.000 0.000 0.263 97 E C 1.011 177.588 176.600 -0.039 0.000 0.995 97 E CA 1.871 58.308 56.400 0.062 0.000 0.915 97 E CB 0.403 30.127 29.700 0.041 0.000 0.951 97 E HN 0.675 nan 8.360 nan 0.000 0.449 98 G N 2.836 111.478 108.800 -0.264 0.000 2.213 98 G HA2 -0.318 3.642 3.960 0.000 0.000 0.226 98 G HA3 -0.318 3.642 3.960 0.000 0.000 0.226 98 G C 0.980 175.801 174.900 -0.132 0.000 0.992 98 G CA 0.721 45.709 45.100 -0.187 0.000 0.632 98 G HN 0.805 nan 8.290 nan 0.000 0.511 99 T N -1.205 113.317 114.554 -0.054 0.000 3.051 99 T HA 0.528 4.879 4.350 0.000 0.000 0.255 99 T C 0.799 175.572 174.700 0.123 0.000 1.085 99 T CA 1.030 63.183 62.100 0.088 0.000 1.109 99 T CB -0.153 68.861 68.868 0.242 0.000 0.921 99 T HN 1.307 nan 8.240 nan 0.000 0.488 100 F N 0.143 120.102 119.950 0.015 0.000 2.577 100 F HA 0.713 5.240 4.527 0.000 0.000 0.318 100 F C -0.699 175.075 175.800 -0.043 0.000 1.065 100 F CA -1.929 56.062 58.000 -0.015 0.000 0.929 100 F CB 1.090 40.085 39.000 -0.008 0.000 1.237 100 F HN -0.208 nan 8.300 nan 0.000 0.468 101 N N 2.973 121.729 118.700 0.094 0.000 2.485 101 N HA 0.149 4.889 4.740 0.000 0.000 0.243 101 N C 0.349 175.926 175.510 0.111 0.000 0.987 101 N CA -0.299 52.737 53.050 -0.023 0.000 0.940 101 N CB 1.287 39.676 38.487 -0.163 0.000 1.122 101 N HN 0.924 nan 8.380 nan 0.000 0.509 102 I N 3.356 124.023 120.570 0.162 0.000 2.454 102 I HA -0.160 4.010 4.170 0.000 0.000 0.254 102 I C 1.254 177.426 176.117 0.091 0.000 1.156 102 I CA 1.221 62.633 61.300 0.186 0.000 1.433 102 I CB 0.028 38.092 38.000 0.107 0.000 1.082 102 I HN 0.497 nan 8.210 nan 0.000 0.432 103 D N 0.329 120.750 120.400 0.035 0.000 2.117 103 D HA -0.138 4.502 4.640 0.000 0.000 0.198 103 D C 2.330 178.649 176.300 0.030 0.000 0.982 103 D CA 1.585 55.605 54.000 0.033 0.000 0.828 103 D CB -0.149 40.663 40.800 0.021 0.000 0.967 103 D HN 0.379 nan 8.370 nan 0.000 0.464 104 I N 0.720 121.272 120.570 -0.030 0.000 2.179 104 I HA -0.229 3.942 4.170 0.000 0.000 0.242 104 I C 2.474 178.619 176.117 0.048 0.000 1.088 104 I CA 0.715 61.992 61.300 -0.037 0.000 1.357 104 I CB -0.203 37.704 38.000 -0.154 0.000 1.051 104 I HN -0.046 nan 8.210 nan 0.000 0.409 105 L N 0.377 121.654 121.223 0.090 0.000 2.046 105 L HA -0.218 4.122 4.340 0.000 0.000 0.208 105 L C 2.357 179.394 176.870 0.279 0.000 1.077 105 L CA 1.204 56.156 54.840 0.187 0.000 0.747 105 L CB -0.816 41.331 42.059 0.146 0.000 0.896 105 L HN 0.313 nan 8.230 nan 0.000 0.432 106 N N -0.175 118.653 118.700 0.214 0.000 2.104 106 N HA -0.188 4.552 4.740 0.000 0.000 0.190 106 N C 1.808 177.475 175.510 0.261 0.000 1.024 106 N CA 1.141 54.367 53.050 0.292 0.000 0.853 106 N CB -0.159 38.452 38.487 0.207 0.000 1.008 106 N HN 0.308 nan 8.380 nan 0.000 0.424 107 E N 1.248 121.538 120.200 0.150 0.000 2.051 107 E HA -0.165 4.186 4.350 0.000 0.000 0.192 107 E C 1.962 178.616 176.600 0.090 0.000 0.991 107 E CA 0.928 57.388 56.400 0.099 0.000 0.799 107 E CB -0.226 29.514 29.700 0.066 0.000 0.748 107 E HN 0.531 nan 8.360 nan 0.000 0.449 108 Q N -0.606 119.234 119.800 0.066 0.000 2.061 108 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 108 Q C 2.142 178.072 176.000 -0.118 0.000 0.984 108 Q CA 1.455 57.220 55.803 -0.064 0.000 0.846 108 Q CB -0.242 28.396 28.738 -0.166 0.000 0.902 108 Q HN 0.248 nan 8.270 nan 0.000 0.421 109 F N 0.018 120.006 119.950 0.062 0.000 2.293 109 F HA -0.053 4.475 4.527 0.000 0.000 0.297 109 F C 2.395 178.289 175.800 0.157 0.000 1.089 109 F CA 0.571 58.618 58.000 0.078 0.000 1.377 109 F CB 0.104 39.079 39.000 -0.043 0.000 1.051 109 F HN -0.082 nan 8.300 nan 0.000 0.511 110 R N 0.414 121.116 120.500 0.337 0.000 2.092 110 R HA -0.017 4.323 4.340 0.000 0.000 0.231 110 R C 2.158 178.520 176.300 0.104 0.000 1.119 110 R CA 0.847 57.058 56.100 0.184 0.000 0.970 110 R CB -1.070 29.259 30.300 0.050 0.000 0.864 110 R HN 0.340 nan 8.270 nan 0.000 0.440 111 L N 0.709 121.977 121.223 0.075 0.000 2.353 111 L HA -0.139 4.201 4.340 0.000 0.000 0.220 111 L C 1.635 178.526 176.870 0.035 0.000 1.133 111 L CA 1.137 56.000 54.840 0.037 0.000 0.798 111 L CB -0.155 41.913 42.059 0.015 0.000 0.922 111 L HN 0.177 nan 8.230 nan 0.000 0.445 112 Q N -0.851 118.981 119.800 0.053 0.000 2.282 112 Q HA 0.033 4.374 4.340 0.000 0.000 0.206 112 Q C 0.066 176.123 176.000 0.096 0.000 0.878 112 Q CA -0.213 55.623 55.803 0.054 0.000 0.944 112 Q CB 0.307 29.065 28.738 0.033 0.000 1.100 112 Q HN 0.310 nan 8.270 nan 0.000 0.509 113 N N 1.463 120.230 118.700 0.111 0.000 2.714 113 N HA -0.139 4.601 4.740 0.000 0.000 0.252 113 N C -1.313 174.288 175.510 0.152 0.000 1.014 113 N CA 0.761 53.878 53.050 0.113 0.000 0.735 113 N CB -0.979 37.551 38.487 0.072 0.000 0.924 113 N HN 0.075 nan 8.380 nan 0.000 0.540 114 T N 1.271 115.963 114.554 0.230 0.000 2.888 114 T HA 0.191 4.542 4.350 0.000 0.000 0.301 114 T C 0.374 175.202 174.700 0.213 0.000 1.001 114 T CA 0.376 62.640 62.100 0.273 0.000 1.147 114 T CB 0.661 69.769 68.868 0.401 0.000 0.931 114 T HN 0.240 nan 8.240 nan 0.000 0.541 115 T N 4.086 118.759 114.554 0.199 0.000 2.792 115 T HA 0.563 4.914 4.350 0.000 0.000 0.280 115 T C -0.238 174.574 174.700 0.187 0.000 0.990 115 T CA -0.520 61.677 62.100 0.162 0.000 0.960 115 T CB 0.584 69.545 68.868 0.155 0.000 0.939 115 T HN 0.302 nan 8.240 nan 0.000 0.439 116 I N 2.487 123.137 120.570 0.133 0.000 2.378 116 I HA 0.544 4.714 4.170 0.000 0.000 0.291 116 I C 0.814 177.047 176.117 0.194 0.000 0.992 116 I CA -0.334 61.056 61.300 0.149 0.000 1.154 116 I CB 1.670 39.675 38.000 0.008 0.000 1.315 116 I HN 0.710 nan 8.210 nan 0.000 0.448 117 G N 5.796 114.733 108.800 0.229 0.000 2.348 117 G HA2 0.600 4.560 3.960 0.000 0.000 0.312 117 G HA3 0.600 4.560 3.960 0.000 0.000 0.312 117 G C -1.351 173.685 174.900 0.227 0.000 1.126 117 G CA -0.374 44.909 45.100 0.304 0.000 0.865 117 G HN 0.452 nan 8.290 nan 0.000 0.474 118 L N 2.796 124.158 121.223 0.231 0.000 2.319 118 L HA 0.657 4.997 4.340 0.000 0.000 0.281 118 L C 0.470 177.496 176.870 0.260 0.000 1.005 118 L CA -0.517 54.400 54.840 0.127 0.000 0.828 118 L CB 1.759 43.762 42.059 -0.092 0.000 1.227 118 L HN 0.607 nan 8.230 nan 0.000 0.415 119 T N 2.727 117.381 114.554 0.168 0.000 2.859 119 T HA 0.835 5.185 4.350 0.000 0.000 0.281 119 T C -0.370 174.421 174.700 0.151 0.000 1.005 119 T CA -0.399 61.844 62.100 0.239 0.000 1.025 119 T CB 1.543 70.525 68.868 0.189 0.000 0.977 119 T HN 0.880 nan 8.240 nan 0.000 0.458 120 V N -0.345 119.656 119.914 0.146 0.000 3.012 120 V HA 0.804 4.924 4.120 0.000 0.000 0.307 120 V C -1.633 174.479 176.094 0.029 0.000 1.166 120 V CA -1.409 60.913 62.300 0.036 0.000 0.974 120 V CB 1.464 33.128 31.823 -0.265 0.000 1.040 120 V HN 0.824 nan 8.190 nan 0.000 0.428 121 F N 2.239 122.169 119.950 -0.033 0.000 2.436 121 F HA 0.895 5.422 4.527 0.001 0.000 0.340 121 F C 0.605 176.375 175.800 -0.051 0.000 1.113 121 F CA -0.310 57.699 58.000 0.015 0.000 1.022 121 F CB 2.225 41.191 39.000 -0.057 0.000 1.128 121 F HN 0.948 nan 8.300 nan 0.000 0.466 122 A N 4.781 127.690 122.820 0.149 0.000 2.702 122 A HA 0.737 5.057 4.320 0.000 0.000 0.305 122 A C -1.201 176.500 177.584 0.195 0.000 1.213 122 A CA -0.338 51.789 52.037 0.149 0.000 0.745 122 A CB -0.158 18.907 19.000 0.107 0.000 1.161 122 A HN 0.520 nan 8.150 nan 0.000 0.445 123 I N 1.801 122.519 120.570 0.248 0.000 2.562 123 I HA 0.489 4.660 4.170 0.000 0.000 0.301 123 I C 0.791 177.060 176.117 0.252 0.000 1.003 123 I CA 0.070 61.504 61.300 0.224 0.000 1.127 123 I CB 1.487 39.605 38.000 0.198 0.000 1.304 123 I HN 0.899 nan 8.210 nan 0.000 0.446 124 K N 2.883 123.376 120.400 0.155 0.000 1.779 124 K HA -0.274 4.046 4.320 0.000 0.000 0.128 124 K C 1.139 177.785 176.600 0.076 0.000 1.288 124 K CA 1.749 58.096 56.287 0.101 0.000 0.398 124 K CB -0.874 31.680 32.500 0.090 0.000 0.609 124 K HN 0.700 nan 8.250 nan 0.000 0.874 125 K N 1.403 121.802 120.400 -0.001 0.000 2.360 125 K HA -0.134 4.186 4.320 0.000 0.000 0.201 125 K C 1.827 178.416 176.600 -0.019 0.000 1.046 125 K CA 1.935 58.181 56.287 -0.068 0.000 0.945 125 K CB -0.351 32.056 32.500 -0.154 0.000 0.750 125 K HN 0.506 nan 8.250 nan 0.000 0.464 126 Y N 2.112 122.529 120.300 0.194 0.000 2.574 126 Y HA -0.112 4.438 4.550 0.000 0.000 0.294 126 Y C 2.368 178.432 175.900 0.275 0.000 1.142 126 Y CA 0.797 59.093 58.100 0.326 0.000 1.314 126 Y CB -0.487 38.075 38.460 0.170 0.000 0.991 126 Y HN 0.038 nan 8.280 nan 0.000 0.555 127 V N -2.645 117.419 119.914 0.250 0.000 2.759 127 V HA -0.163 3.958 4.120 0.000 0.000 0.256 127 V C 2.180 178.333 176.094 0.098 0.000 1.080 127 V CA 1.445 63.836 62.300 0.152 0.000 1.101 127 V CB -1.268 30.607 31.823 0.085 0.000 0.698 127 V HN 0.264 nan 8.190 nan 0.000 0.477 128 A N -0.249 122.583 122.820 0.021 0.000 2.121 128 A HA 0.097 4.417 4.320 0.000 0.000 0.218 128 A C 1.781 179.248 177.584 -0.195 0.000 1.154 128 A CA 1.487 53.434 52.037 -0.149 0.000 0.679 128 A CB -0.818 17.991 19.000 -0.319 0.000 0.795 128 A HN 0.621 nan 8.150 nan 0.000 0.458 129 F N -0.747 119.247 119.950 0.073 0.000 2.754 129 F HA 0.197 4.725 4.527 0.000 0.000 0.297 129 F C 1.734 177.606 175.800 0.121 0.000 1.122 129 F CA 0.064 58.122 58.000 0.097 0.000 1.400 129 F CB -0.177 38.894 39.000 0.119 0.000 1.117 129 F HN 0.086 nan 8.300 nan 0.000 0.587 130 L N 0.280 121.646 121.223 0.239 0.000 2.042 130 L HA -0.271 4.069 4.340 0.000 0.000 0.210 130 L C 2.622 179.608 176.870 0.194 0.000 1.076 130 L CA 1.570 56.526 54.840 0.194 0.000 0.749 130 L CB -0.529 41.591 42.059 0.103 0.000 0.893 130 L HN 0.113 nan 8.230 nan 0.000 0.432 131 K N 0.267 120.740 120.400 0.121 0.000 1.991 131 K HA -0.266 4.054 4.320 0.000 0.000 0.212 131 K C 2.151 178.820 176.600 0.117 0.000 1.049 131 K CA 1.820 58.157 56.287 0.084 0.000 0.932 131 K CB -0.235 32.291 32.500 0.042 0.000 0.717 131 K HN 0.066 nan 8.250 nan 0.000 0.441 132 L N 0.676 121.991 121.223 0.152 0.000 2.046 132 L HA -0.097 4.243 4.340 0.000 0.000 0.208 132 L C 2.056 179.061 176.870 0.226 0.000 1.077 132 L CA 1.517 56.458 54.840 0.168 0.000 0.747 132 L CB -0.674 41.491 42.059 0.177 0.000 0.896 132 L HN 0.282 nan 8.230 nan 0.000 0.432 133 F N -0.219 119.825 119.950 0.157 0.000 2.046 133 F HA -0.263 4.264 4.527 0.000 0.000 0.297 133 F C 2.067 177.979 175.800 0.187 0.000 1.123 133 F CA 2.132 60.255 58.000 0.205 0.000 1.199 133 F CB -0.355 38.747 39.000 0.170 0.000 0.972 133 F HN 0.037 nan 8.300 nan 0.000 0.474 134 L N -0.074 121.236 121.223 0.146 0.000 2.093 134 L HA -0.172 4.168 4.340 0.000 0.000 0.208 134 L C 2.374 179.175 176.870 -0.114 0.000 1.085 134 L CA 1.545 56.310 54.840 -0.124 0.000 0.755 134 L CB -0.846 41.120 42.059 -0.156 0.000 0.904 134 L HN 0.209 nan 8.230 nan 0.000 0.435 135 E N -0.126 120.065 120.200 -0.016 0.000 2.077 135 E HA -0.199 4.151 4.350 0.000 0.000 0.193 135 E C 2.167 178.774 176.600 0.012 0.000 0.989 135 E CA 1.905 58.303 56.400 -0.002 0.000 0.800 135 E CB -0.142 29.576 29.700 0.029 0.000 0.746 135 E HN 0.602 nan 8.360 nan 0.000 0.452 136 T N -0.993 113.606 114.554 0.075 0.000 2.942 136 T HA 0.083 4.433 4.350 0.000 0.000 0.265 136 T C 2.084 176.827 174.700 0.071 0.000 1.062 136 T CA 0.751 62.956 62.100 0.175 0.000 1.139 136 T CB -0.045 69.027 68.868 0.340 0.000 0.883 136 T HN 0.136 nan 8.240 nan 0.000 0.468 137 A N 1.857 124.596 122.820 -0.135 0.000 1.933 137 A HA -0.059 4.261 4.320 0.000 0.000 0.218 137 A C 2.423 179.887 177.584 -0.200 0.000 1.175 137 A CA 1.217 52.919 52.037 -0.559 0.000 0.628 137 A CB -0.521 18.178 19.000 -0.502 0.000 0.814 137 A HN 0.394 nan 8.150 nan 0.000 0.444 138 E N -0.261 119.898 120.200 -0.068 0.000 2.204 138 E HA -0.144 4.207 4.350 0.000 0.000 0.195 138 E C 1.813 178.360 176.600 -0.089 0.000 0.990 138 E CA 0.885 57.275 56.400 -0.017 0.000 0.821 138 E CB -0.087 29.606 29.700 -0.012 0.000 0.750 138 E HN 0.497 nan 8.360 nan 0.000 0.477 139 K N -0.237 120.065 120.400 -0.164 0.000 2.284 139 K HA -0.023 4.297 4.320 0.000 0.000 0.198 139 K C 0.752 177.062 176.600 -0.483 0.000 1.048 139 K CA 0.788 56.877 56.287 -0.330 0.000 0.987 139 K CB 0.238 32.477 32.500 -0.435 0.000 0.800 139 K HN 0.241 nan 8.250 nan 0.000 0.486 140 H N -2.743 116.278 119.070 -0.080 0.000 3.457 140 H HA 0.152 4.708 4.556 0.000 0.000 0.255 140 H C -0.762 174.428 175.328 -0.230 0.000 1.082 140 H CA -0.452 55.544 56.048 -0.086 0.000 1.189 140 H CB 0.638 30.428 29.762 0.046 0.000 1.511 140 H HN -0.086 nan 8.280 nan 0.000 0.527 141 F N 2.894 122.560 119.950 -0.474 0.000 2.390 141 F HA 0.215 4.742 4.527 0.000 0.000 0.361 141 F C 0.236 175.839 175.800 -0.327 0.000 1.124 141 F CA -0.969 56.699 58.000 -0.553 0.000 1.149 141 F CB 0.481 38.933 39.000 -0.912 0.000 1.160 141 F HN 0.055 nan 8.300 nan 0.000 0.501 142 M N 4.876 123.968 119.600 -0.846 0.000 2.333 142 M HA -0.190 4.290 4.480 0.000 0.000 0.199 142 M C -0.463 175.720 176.300 -0.194 0.000 0.376 142 M CA 0.357 55.284 55.300 -0.623 0.000 0.440 142 M CB -2.895 29.170 32.600 -0.891 0.000 1.506 142 M HN 0.165 nan 8.290 nan 0.000 0.889 143 V N 0.409 120.249 119.914 -0.122 0.000 2.557 143 V HA 0.350 4.470 4.120 0.000 0.000 0.301 143 V C 1.707 177.794 176.094 -0.012 0.000 1.026 143 V CA 1.535 63.808 62.300 -0.046 0.000 1.137 143 V CB 0.653 32.458 31.823 -0.030 0.000 0.917 143 V HN 0.948 nan 8.190 nan 0.000 0.484 144 G N 3.716 112.473 108.800 -0.071 0.000 2.232 144 G HA2 -0.176 3.784 3.960 0.000 0.000 0.226 144 G HA3 -0.176 3.784 3.960 0.000 0.000 0.226 144 G C -0.049 174.653 174.900 -0.331 0.000 0.996 144 G CA 0.130 45.120 45.100 -0.184 0.000 0.626 144 G HN 0.793 nan 8.290 nan 0.000 0.509 145 H N 0.007 119.025 119.070 -0.085 0.000 2.615 145 H HA 0.752 5.308 4.556 0.000 0.000 0.346 145 H C 0.609 175.892 175.328 -0.075 0.000 1.200 145 H CA -0.723 55.279 56.048 -0.076 0.000 1.264 145 H CB 0.677 30.365 29.762 -0.122 0.000 1.699 145 H HN 0.200 nan 8.280 nan 0.000 0.567 146 R N 0.887 121.440 120.500 0.087 0.000 2.401 146 R HA 0.351 4.691 4.340 0.000 0.000 0.299 146 R C -0.999 175.312 176.300 0.018 0.000 1.064 146 R CA -0.238 55.884 56.100 0.037 0.000 1.000 146 R CB 0.444 30.779 30.300 0.058 0.000 0.973 146 R HN 0.195 nan 8.270 nan 0.000 0.438 147 V N 2.934 122.824 119.914 -0.039 0.000 2.656 147 V HA 0.226 4.346 4.120 0.000 0.000 0.307 147 V C -0.794 175.223 176.094 -0.128 0.000 1.051 147 V CA -0.784 61.457 62.300 -0.097 0.000 0.893 147 V CB 1.836 33.524 31.823 -0.225 0.000 0.999 147 V HN 0.782 nan 8.190 nan 0.000 0.426 148 H N 3.520 122.475 119.070 -0.192 0.000 2.800 148 H HA 0.548 5.104 4.556 0.000 0.000 0.322 148 H C -1.464 173.668 175.328 -0.326 0.000 0.979 148 H CA -0.572 55.327 56.048 -0.249 0.000 1.277 148 H CB 0.930 30.592 29.762 -0.168 0.000 1.484 148 H HN 0.625 nan 8.280 nan 0.000 0.512 149 Y N 3.894 124.221 120.300 0.045 0.000 2.304 149 Y HA 0.159 4.709 4.550 0.000 0.000 0.328 149 Y C -0.680 175.131 175.900 -0.148 0.000 1.123 149 Y CA -0.359 57.757 58.100 0.026 0.000 1.218 149 Y CB 0.697 39.186 38.460 0.049 0.000 1.207 149 Y HN 0.571 nan 8.280 nan 0.000 0.495 150 Y N 1.690 122.134 120.300 0.242 0.000 2.376 150 Y HA 0.466 5.016 4.550 0.000 0.000 0.326 150 Y C -0.720 175.133 175.900 -0.079 0.000 0.970 150 Y CA -1.058 57.055 58.100 0.021 0.000 1.248 150 Y CB 1.168 39.686 38.460 0.097 0.000 1.117 150 Y HN 0.250 nan 8.280 nan 0.000 0.476 151 V N 5.263 125.126 119.914 -0.085 0.000 2.333 151 V HA 0.270 4.391 4.120 0.000 0.000 0.274 151 V C -0.548 175.368 176.094 -0.296 0.000 1.028 151 V CA -0.782 61.453 62.300 -0.109 0.000 0.851 151 V CB -0.000 31.790 31.823 -0.054 0.000 1.000 151 V HN 0.460 nan 8.190 nan 0.000 0.456 152 F N 3.434 123.210 119.950 -0.291 0.000 2.404 152 F HA 0.612 5.139 4.527 0.000 0.000 0.358 152 F C 0.647 176.344 175.800 -0.172 0.000 1.120 152 F CA 0.073 57.867 58.000 -0.342 0.000 1.144 152 F CB 1.623 40.109 39.000 -0.857 0.000 1.133 152 F HN 0.450 nan 8.300 nan 0.000 0.495 153 T N 1.166 115.750 114.554 0.050 0.000 2.843 153 T HA 0.239 4.590 4.350 0.000 0.000 0.302 153 T C -0.008 174.738 174.700 0.077 0.000 1.232 153 T CA -0.721 61.426 62.100 0.077 0.000 1.009 153 T CB 1.294 70.188 68.868 0.043 0.000 1.254 153 T HN 0.626 nan 8.240 nan 0.000 0.504 154 D N 1.210 121.662 120.400 0.086 0.000 2.369 154 D HA 0.086 4.727 4.640 0.000 0.000 0.211 154 D C 0.223 176.553 176.300 0.050 0.000 1.077 154 D CA 0.122 54.165 54.000 0.071 0.000 0.842 154 D CB 0.353 41.202 40.800 0.082 0.000 0.947 154 D HN 0.554 nan 8.370 nan 0.000 0.509 155 Q N 0.440 120.267 119.800 0.045 0.000 3.122 155 Q HA 0.258 4.598 4.340 0.000 0.000 0.282 155 Q C -2.180 173.831 176.000 0.018 0.000 0.947 155 Q CA -1.576 54.246 55.803 0.031 0.000 0.812 155 Q CB 2.054 30.814 28.738 0.035 0.000 1.333 155 Q HN -0.039 nan 8.270 nan 0.000 0.430 156 P HA -0.244 nan 4.420 nan 0.000 0.215 156 P C 1.061 178.357 177.300 -0.005 0.000 1.157 156 P CA 1.479 64.576 63.100 -0.005 0.000 0.874 156 P CB 0.302 31.996 31.700 -0.010 0.000 0.790 157 A N -0.580 122.239 122.820 -0.002 0.000 2.172 157 A HA 0.038 4.358 4.320 0.000 0.000 0.216 157 A C 2.081 179.663 177.584 -0.002 0.000 1.154 157 A CA 1.553 53.588 52.037 -0.003 0.000 0.701 157 A CB -1.265 17.734 19.000 -0.002 0.000 0.789 157 A HN 0.217 nan 8.150 nan 0.000 0.465 158 A N -0.679 122.143 122.820 0.003 0.000 2.275 158 A HA 0.436 4.756 4.320 0.000 0.000 0.212 158 A C 0.701 178.288 177.584 0.005 0.000 1.201 158 A CA 0.003 52.042 52.037 0.004 0.000 0.843 158 A CB -0.237 18.770 19.000 0.011 0.000 0.873 158 A HN 0.200 nan 8.150 nan 0.000 0.492 159 V N 2.406 122.320 119.914 0.001 0.000 2.521 159 V HA 0.136 4.256 4.120 0.000 0.000 0.286 159 V C -2.061 174.030 176.094 -0.006 0.000 1.034 159 V CA -1.120 61.179 62.300 -0.001 0.000 1.045 159 V CB 0.402 32.217 31.823 -0.013 0.000 0.974 159 V HN 0.317 nan 8.190 nan 0.000 0.480 160 P HA 0.132 nan 4.420 nan 0.000 0.269 160 P C -0.201 177.089 177.300 -0.017 0.000 1.209 160 P CA -0.432 62.664 63.100 -0.007 0.000 0.776 160 P CB 0.338 32.039 31.700 0.003 0.000 0.876 161 R N 3.415 123.905 120.500 -0.017 0.000 2.419 161 R HA 0.210 4.550 4.340 0.000 0.000 0.305 161 R C -1.284 175.002 176.300 -0.024 0.000 1.242 161 R CA -0.200 55.887 56.100 -0.021 0.000 1.105 161 R CB -0.823 29.467 30.300 -0.017 0.000 1.116 161 R HN 0.249 nan 8.270 nan 0.000 0.523 162 V N 3.829 123.721 119.914 -0.036 0.000 2.439 162 V HA 0.199 4.319 4.120 0.000 0.000 0.282 162 V C 0.496 176.567 176.094 -0.038 0.000 1.039 162 V CA -0.521 61.754 62.300 -0.042 0.000 0.913 162 V CB 1.812 33.594 31.823 -0.069 0.000 0.983 162 V HN 0.586 nan 8.190 nan 0.000 0.460 163 T N 7.206 121.745 114.554 -0.027 0.000 2.799 163 T HA 0.425 4.776 4.350 0.000 0.000 0.296 163 T C -0.103 174.589 174.700 -0.013 0.000 0.947 163 T CA 0.074 62.163 62.100 -0.018 0.000 1.141 163 T CB -0.080 68.780 68.868 -0.014 0.000 0.891 163 T HN 0.333 nan 8.240 nan 0.000 0.533 164 L N 2.394 123.616 121.223 -0.002 0.000 2.331 164 L HA 0.644 4.985 4.340 0.000 0.000 0.275 164 L C 1.239 178.119 176.870 0.016 0.000 1.022 164 L CA -1.206 53.649 54.840 0.025 0.000 0.812 164 L CB 1.163 43.255 42.059 0.057 0.000 1.257 164 L HN 0.684 nan 8.230 nan 0.000 0.435 165 G N 0.015 108.828 108.800 0.022 0.000 2.634 165 G HA2 0.216 4.176 3.960 0.000 0.000 0.255 165 G HA3 0.216 4.176 3.960 0.000 0.000 0.255 165 G C -0.079 174.820 174.900 -0.002 0.000 1.205 165 G CA -0.237 44.865 45.100 0.003 0.000 0.884 165 G HN 0.517 nan 8.290 nan 0.000 0.549 166 T N -1.151 113.396 114.554 -0.012 0.000 2.932 166 T HA 0.393 4.744 4.350 0.000 0.000 0.312 166 T C 1.608 176.295 174.700 -0.022 0.000 1.071 166 T CA 1.722 63.811 62.100 -0.018 0.000 1.128 166 T CB 0.033 68.889 68.868 -0.020 0.000 0.984 166 T HN 2.044 nan 8.240 nan 0.000 0.549 167 G N 3.661 112.446 108.800 -0.026 0.000 2.148 167 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 167 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 167 G C 0.060 174.937 174.900 -0.038 0.000 0.981 167 G CA 0.378 45.460 45.100 -0.030 0.000 0.670 167 G HN 0.864 nan 8.290 nan 0.000 0.528 168 R N -0.025 120.455 120.500 -0.034 0.000 2.686 168 R HA 0.656 4.996 4.340 0.000 0.000 0.286 168 R C 0.022 176.297 176.300 -0.042 0.000 0.969 168 R CA -0.674 55.404 56.100 -0.036 0.000 0.898 168 R CB 1.545 31.861 30.300 0.027 0.000 1.183 168 R HN 0.563 nan 8.270 nan 0.000 0.456 169 Q N 2.313 122.049 119.800 -0.107 0.000 2.456 169 Q HA 0.632 4.972 4.340 0.000 0.000 0.283 169 Q C -1.554 174.402 176.000 -0.073 0.000 1.084 169 Q CA -1.091 54.617 55.803 -0.158 0.000 0.801 169 Q CB 2.468 30.987 28.738 -0.366 0.000 1.434 169 Q HN 0.507 nan 8.270 nan 0.000 0.419 170 L N 0.857 122.056 121.223 -0.041 0.000 2.385 170 L HA 0.663 5.003 4.340 0.000 0.000 0.273 170 L C -1.444 175.410 176.870 -0.026 0.000 0.990 170 L CA -0.373 54.494 54.840 0.045 0.000 0.821 170 L CB 2.480 44.564 42.059 0.041 0.000 1.279 170 L HN 0.815 nan 8.230 nan 0.000 0.412 171 S N 3.150 118.842 115.700 -0.012 0.000 2.473 171 S HA 0.579 5.049 4.470 0.000 0.000 0.307 171 S C -0.744 173.804 174.600 -0.088 0.000 1.094 171 S CA -0.513 57.672 58.200 -0.026 0.000 1.070 171 S CB 1.897 65.117 63.200 0.033 0.000 1.019 171 S HN 0.372 nan 8.310 nan 0.000 0.480 172 V N 4.972 124.830 119.914 -0.093 0.000 2.370 172 V HA 0.413 4.534 4.120 0.000 0.000 0.279 172 V C -0.772 175.218 176.094 -0.173 0.000 1.029 172 V CA -0.673 61.550 62.300 -0.127 0.000 0.870 172 V CB 0.966 32.743 31.823 -0.076 0.000 0.984 172 V HN 0.621 nan 8.190 nan 0.000 0.451 173 L N 4.457 125.499 121.223 -0.302 0.000 2.298 173 L HA 0.526 4.866 4.340 0.000 0.000 0.284 173 L C 0.160 176.940 176.870 -0.151 0.000 1.013 173 L CA -0.251 54.406 54.840 -0.304 0.000 0.824 173 L CB 1.271 42.930 42.059 -0.665 0.000 1.221 173 L HN 0.748 nan 8.230 nan 0.000 0.418 174 E N 2.716 122.882 120.200 -0.056 0.000 2.354 174 E HA 0.476 4.827 4.350 0.000 0.000 0.269 174 E C -0.596 176.041 176.600 0.061 0.000 1.036 174 E CA -0.399 56.005 56.400 0.006 0.000 0.876 174 E CB 1.446 31.149 29.700 0.005 0.000 1.009 174 E HN 0.465 nan 8.360 nan 0.000 0.416 197 E N 0.881 121.006 120.200 -0.125 0.000 2.204 197 E HA -0.097 4.253 4.350 0.000 0.000 0.195 197 E C 2.069 178.638 176.600 -0.051 0.000 0.990 197 E CA 1.120 57.477 56.400 -0.071 0.000 0.821 197 E CB -0.038 29.672 29.700 0.016 0.000 0.750 197 E HN 0.692 nan 8.360 nan 0.000 0.477 198 R N -0.029 120.434 120.500 -0.061 0.000 2.120 198 R HA -0.077 4.263 4.340 0.000 0.000 0.234 198 R C 2.369 178.641 176.300 -0.046 0.000 1.123 198 R CA 1.204 57.285 56.100 -0.033 0.000 0.975 198 R CB -0.290 29.992 30.300 -0.031 0.000 0.866 198 R HN 0.099 nan 8.270 nan 0.000 0.446 199 R N 0.779 121.201 120.500 -0.130 0.000 2.096 199 R HA -0.182 4.158 4.340 0.000 0.000 0.240 199 R C 2.000 178.253 176.300 -0.079 0.000 1.139 199 R CA 1.774 57.787 56.100 -0.145 0.000 0.952 199 R CB -0.371 29.767 30.300 -0.269 0.000 0.854 199 R HN 0.200 nan 8.270 nan 0.000 0.436 200 F N 0.826 120.713 119.950 -0.106 0.000 2.120 200 F HA -0.269 4.258 4.527 0.000 0.000 0.300 200 F C 2.301 178.064 175.800 -0.061 0.000 1.095 200 F CA 0.880 58.798 58.000 -0.137 0.000 1.249 200 F CB -0.216 38.675 39.000 -0.181 0.000 0.995 200 F HN 0.070 nan 8.300 nan 0.000 0.480 201 L N -0.298 121.013 121.223 0.146 0.000 2.187 201 L HA -0.226 4.115 4.340 0.000 0.000 0.213 201 L C 2.321 179.226 176.870 0.058 0.000 1.100 201 L CA 1.607 56.490 54.840 0.072 0.000 0.765 201 L CB -0.623 41.461 42.059 0.041 0.000 0.904 201 L HN 0.218 nan 8.230 nan 0.000 0.437 202 S N -2.390 113.348 115.700 0.064 0.000 2.511 202 S HA 0.067 4.537 4.470 0.000 0.000 0.214 202 S C 1.405 176.060 174.600 0.092 0.000 0.997 202 S CA -0.286 57.950 58.200 0.060 0.000 0.908 202 S CB 0.212 63.437 63.200 0.041 0.000 0.803 202 S HN 0.454 nan 8.310 nan 0.000 0.504 203 E N 0.991 121.272 120.200 0.135 0.000 2.372 203 E HA 0.216 4.566 4.350 0.000 0.000 0.201 203 E C 0.467 177.201 176.600 0.223 0.000 0.938 203 E CA 0.419 56.938 56.400 0.199 0.000 0.944 203 E CB 1.094 30.953 29.700 0.266 0.000 0.937 203 E HN 0.540 nan 8.360 nan 0.000 0.495 204 V N -1.712 118.319 119.914 0.195 0.000 3.130 204 V HA 0.346 4.466 4.120 0.000 0.000 0.310 204 V C -0.291 175.848 176.094 0.075 0.000 1.158 204 V CA -0.851 61.551 62.300 0.171 0.000 1.029 204 V CB 2.278 34.231 31.823 0.217 0.000 1.057 204 V HN -0.198 nan 8.190 nan 0.000 0.436 205 D N -0.264 120.169 120.400 0.056 0.000 2.324 205 D HA 0.186 4.826 4.640 0.000 0.000 0.212 205 D C -0.430 175.651 176.300 -0.364 0.000 0.984 205 D CA 1.608 55.530 54.000 -0.131 0.000 0.885 205 D CB 0.438 41.202 40.800 -0.060 0.000 0.996 205 D HN 0.649 nan 8.370 nan 0.000 0.505 206 Y N -0.324 120.005 120.300 0.050 0.000 2.545 206 Y HA 0.506 5.056 4.550 0.000 0.000 0.348 206 Y C -0.286 175.608 175.900 -0.010 0.000 1.002 206 Y CA -0.861 57.256 58.100 0.029 0.000 1.039 206 Y CB 2.137 40.628 38.460 0.051 0.000 1.271 206 Y HN -0.341 nan 8.280 nan 0.000 0.467 207 L N 2.656 123.938 121.223 0.098 0.000 2.362 207 L HA 0.749 5.089 4.340 0.000 0.000 0.275 207 L C -1.292 175.565 176.870 -0.021 0.000 0.998 207 L CA -1.074 53.724 54.840 -0.071 0.000 0.820 207 L CB 1.961 43.828 42.059 -0.321 0.000 1.270 207 L HN 0.343 nan 8.230 nan 0.000 0.415 208 V N 1.714 121.630 119.914 0.005 0.000 2.444 208 V HA 0.359 4.479 4.120 0.000 0.000 0.294 208 V C -0.582 175.412 176.094 -0.167 0.000 1.022 208 V CA -0.603 61.723 62.300 0.043 0.000 0.850 208 V CB 1.721 33.713 31.823 0.281 0.000 0.992 208 V HN 0.822 nan 8.190 nan 0.000 0.426 209 C N 5.777 124.829 119.300 -0.414 0.000 2.281 209 C HA 0.857 5.317 4.460 0.000 0.000 0.323 209 C C 0.305 175.072 174.990 -0.372 0.000 1.270 209 C CA -0.753 57.965 59.018 -0.500 0.000 1.559 209 C CB 0.133 27.266 27.740 -1.013 0.000 2.239 209 C HN 0.813 nan 8.230 nan 0.000 0.488 210 V N -0.168 119.629 119.914 -0.195 0.000 3.156 210 V HA 0.745 4.865 4.120 0.000 0.000 0.310 210 V C -1.271 174.787 176.094 -0.059 0.000 1.234 210 V CA -0.546 61.682 62.300 -0.120 0.000 1.065 210 V CB 1.823 33.542 31.823 -0.173 0.000 1.088 210 V HN 0.562 nan 8.190 nan 0.000 0.451 211 D N -0.227 120.145 120.400 -0.046 0.000 2.277 211 D HA 0.504 5.144 4.640 0.000 0.000 0.250 211 D C 0.561 176.696 176.300 -0.275 0.000 1.032 211 D CA -0.105 53.798 54.000 -0.161 0.000 0.947 211 D CB 2.171 42.861 40.800 -0.185 0.000 1.159 211 D HN 0.456 nan 8.370 nan 0.000 0.460 212 V N 0.994 120.668 119.914 -0.399 0.000 2.719 212 V HA -0.107 4.013 4.120 0.000 0.000 0.252 212 V C 0.410 176.357 176.094 -0.246 0.000 1.065 212 V CA 1.034 63.024 62.300 -0.516 0.000 1.086 212 V CB -0.227 31.393 31.823 -0.339 0.000 0.700 212 V HN 0.537 nan 8.190 nan 0.000 0.467 213 D N 0.901 121.059 120.400 -0.403 0.000 2.885 213 D HA 0.120 4.761 4.640 0.000 0.000 0.234 213 D C 0.121 176.223 176.300 -0.330 0.000 1.129 213 D CA 0.196 53.800 54.000 -0.660 0.000 0.991 213 D CB -0.043 40.070 40.800 -1.145 0.000 1.137 213 D HN 0.296 nan 8.370 nan 0.000 0.459 214 M N 0.451 119.972 119.600 -0.130 0.000 2.779 214 M HA 0.432 4.912 4.480 0.000 0.000 0.277 214 M C -0.608 175.653 176.300 -0.066 0.000 1.284 214 M CA -0.620 54.501 55.300 -0.299 0.000 0.801 214 M CB 2.346 34.467 32.600 -0.799 0.000 1.712 214 M HN 0.223 nan 8.290 nan 0.000 0.453 215 E N 0.319 120.357 120.200 -0.270 0.000 2.352 215 E HA 0.589 4.939 4.350 0.000 0.000 0.280 215 E C -1.938 174.639 176.600 -0.038 0.000 0.930 215 E CA -0.619 55.772 56.400 -0.014 0.000 0.765 215 E CB 1.619 31.359 29.700 0.067 0.000 1.219 215 E HN 0.317 nan 8.360 nan 0.000 0.434 216 F N 1.685 121.758 119.950 0.205 0.000 2.412 216 F HA 0.409 4.936 4.527 0.001 0.000 0.348 216 F C 1.550 177.360 175.800 0.016 0.000 1.102 216 F CA -0.333 57.795 58.000 0.213 0.000 1.196 216 F CB 1.204 40.329 39.000 0.209 0.000 1.144 216 F HN 0.506 nan 8.300 nan 0.000 0.541 217 R N 0.102 120.570 120.500 -0.054 0.000 2.469 217 R HA 0.168 4.508 4.340 0.000 0.000 0.250 217 R C -0.480 175.468 176.300 -0.586 0.000 0.909 217 R CA 0.025 55.991 56.100 -0.222 0.000 1.050 217 R CB 0.567 30.810 30.300 -0.095 0.000 1.256 217 R HN 0.571 nan 8.270 nan 0.000 0.550 218 D N -1.213 118.801 120.400 -0.643 0.000 2.677 218 D HA 0.032 4.672 4.640 0.000 0.000 0.298 218 D C -1.420 174.821 176.300 -0.097 0.000 1.250 218 D CA -0.798 52.958 54.000 -0.406 0.000 0.888 218 D CB 1.050 41.782 40.800 -0.113 0.000 1.397 218 D HN -0.038 nan 8.370 nan 0.000 0.461 219 H N -0.173 118.936 119.070 0.066 0.000 3.125 219 H HA 0.318 4.874 4.556 0.000 0.000 0.310 219 H C -0.807 174.586 175.328 0.108 0.000 0.980 219 H CA 0.838 56.969 56.048 0.139 0.000 1.422 219 H CB 0.255 30.099 29.762 0.136 0.000 1.432 219 H HN -0.080 nan 8.280 nan 0.000 0.577 220 V N 6.292 125.957 119.914 -0.414 0.000 2.445 220 V HA 0.460 4.580 4.120 0.000 0.000 0.283 220 V C 0.632 176.356 176.094 -0.616 0.000 1.014 220 V CA 0.169 62.361 62.300 -0.180 0.000 0.852 220 V CB 1.190 33.201 31.823 0.313 0.000 1.021 220 V HN 1.043 nan 8.190 nan 0.000 0.435 221 G N 2.036 110.403 108.800 -0.722 0.000 3.262 221 G HA2 0.514 4.474 3.960 0.000 0.000 0.229 221 G HA3 0.514 4.474 3.960 0.000 0.000 0.229 221 G C 0.993 175.536 174.900 -0.594 0.000 1.280 221 G CA 0.232 44.954 45.100 -0.631 0.000 0.951 221 G HN 0.817 nan 8.290 nan 0.000 0.589 222 V N -0.317 119.202 119.914 -0.659 0.000 3.026 222 V HA -0.058 4.062 4.120 0.000 0.000 0.265 222 V C 2.199 177.778 176.094 -0.859 0.000 1.121 222 V CA 2.339 64.042 62.300 -0.995 0.000 1.142 222 V CB -0.702 30.349 31.823 -1.287 0.000 0.730 222 V HN 0.730 nan 8.190 nan 0.000 0.503 223 E N 2.707 122.527 120.200 -0.633 0.000 2.265 223 E HA -0.241 4.109 4.350 0.000 0.000 0.196 223 E C 1.994 178.191 176.600 -0.671 0.000 0.996 223 E CA 2.070 58.060 56.400 -0.685 0.000 0.832 223 E CB -0.639 28.310 29.700 -1.252 0.000 0.756 223 E HN 0.886 nan 8.360 nan 0.000 0.491 224 I N -1.507 118.616 120.570 -0.745 0.000 3.226 224 I HA 0.139 4.309 4.170 0.000 0.000 0.277 224 I C 0.891 176.543 176.117 -0.776 0.000 1.243 224 I CA -0.267 60.497 61.300 -0.895 0.000 1.459 224 I CB -0.104 37.237 38.000 -1.099 0.000 1.093 224 I HN -0.168 nan 8.210 nan 0.000 0.453 225 L N 2.359 123.152 121.223 -0.717 0.000 2.455 225 L HA 0.307 4.647 4.340 0.000 0.000 0.272 225 L C 0.292 177.011 176.870 -0.252 0.000 1.174 225 L CA 0.614 55.049 54.840 -0.676 0.000 0.869 225 L CB 0.490 41.770 42.059 -1.299 0.000 1.130 225 L HN 0.300 nan 8.230 nan 0.000 0.474 226 T N 2.266 116.836 114.554 0.028 0.000 2.722 226 T HA 0.237 4.588 4.350 0.000 0.000 0.314 226 T C -2.348 172.586 174.700 0.389 0.000 1.675 226 T CA -0.725 61.519 62.100 0.241 0.000 1.003 226 T CB 1.477 70.441 68.868 0.160 0.000 1.602 226 T HN 0.173 nan 8.240 nan 0.000 0.496 227 P HA 0.116 nan 4.420 nan 0.000 0.216 227 P C -0.291 177.120 177.300 0.185 0.000 1.153 227 P CA 0.815 64.051 63.100 0.226 0.000 0.858 227 P CB 0.167 31.959 31.700 0.154 0.000 0.789 228 L N -1.417 119.915 121.223 0.181 0.000 2.543 228 L HA 0.497 4.837 4.340 0.000 0.000 0.265 228 L C -1.530 175.435 176.870 0.159 0.000 0.945 228 L CA -1.191 53.712 54.840 0.106 0.000 0.869 228 L CB 0.997 43.103 42.059 0.078 0.000 1.294 228 L HN -0.148 nan 8.230 nan 0.000 0.405 229 F N 2.400 122.379 119.950 0.048 0.000 2.576 229 F HA 1.026 5.553 4.527 0.000 0.000 0.313 229 F C -0.048 175.738 175.800 -0.023 0.000 1.078 229 F CA -0.595 57.399 58.000 -0.011 0.000 0.921 229 F CB 1.618 40.564 39.000 -0.090 0.000 1.232 229 F HN 0.624 nan 8.300 nan 0.000 0.459 230 G N 0.263 109.170 108.800 0.179 0.000 2.600 230 G HA2 0.615 4.576 3.960 0.000 0.000 0.303 230 G HA3 0.615 4.576 3.960 0.000 0.000 0.303 230 G C -1.756 173.300 174.900 0.260 0.000 1.253 230 G CA -1.103 44.044 45.100 0.078 0.000 0.974 230 G HN 0.767 nan 8.290 nan 0.000 0.483 231 T N 1.047 115.756 114.554 0.259 0.000 2.824 231 T HA 0.415 4.765 4.350 0.000 0.000 0.282 231 T C 0.180 174.971 174.700 0.152 0.000 0.993 231 T CA -0.338 61.808 62.100 0.078 0.000 0.967 231 T CB 1.323 70.148 68.868 -0.072 0.000 0.960 231 T HN 0.331 nan 8.240 nan 0.000 0.441 232 L N 3.331 124.560 121.223 0.010 0.000 2.477 232 L HA 0.180 4.520 4.340 0.000 0.000 0.272 232 L C 0.898 177.880 176.870 0.187 0.000 1.157 232 L CA -0.395 54.462 54.840 0.028 0.000 0.889 232 L CB -0.074 41.945 42.059 -0.068 0.000 1.158 232 L HN 0.716 nan 8.230 nan 0.000 0.473 233 H N 6.311 125.488 119.070 0.179 0.000 3.004 233 H HA 0.014 4.571 4.556 0.000 0.000 0.316 233 H C -1.330 174.195 175.328 0.328 0.000 1.014 233 H CA -1.036 55.176 56.048 0.273 0.000 1.454 233 H CB 1.076 31.106 29.762 0.447 0.000 1.472 233 H HN 0.370 nan 8.280 nan 0.000 0.571 234 P HA -0.121 nan 4.420 nan 0.000 0.220 234 P C 1.051 178.509 177.300 0.264 0.000 1.148 234 P CA 1.599 64.883 63.100 0.306 0.000 0.803 234 P CB 0.183 31.769 31.700 -0.191 0.000 0.782 235 G N -2.111 106.868 108.800 0.300 0.000 2.880 235 G HA2 0.026 3.986 3.960 0.000 0.000 0.209 235 G HA3 0.026 3.986 3.960 0.000 0.000 0.209 235 G C 0.543 174.990 174.900 -0.755 0.000 1.157 235 G CA 0.009 44.914 45.100 -0.326 0.000 0.779 235 G HN 0.214 nan 8.290 nan 0.000 0.539 236 F N -0.984 119.004 119.950 0.064 0.000 2.880 236 F HA 0.191 4.718 4.527 0.000 0.000 0.328 236 F C 1.563 177.461 175.800 0.162 0.000 1.146 236 F CA -1.335 56.674 58.000 0.014 0.000 1.135 236 F CB -0.157 38.781 39.000 -0.104 0.000 1.151 236 F HN 0.203 nan 8.300 nan 0.000 0.523 237 Y N -0.561 119.955 120.300 0.361 0.000 2.403 237 Y HA 0.117 4.668 4.550 0.000 0.000 0.291 237 Y C 1.790 177.904 175.900 0.356 0.000 1.143 237 Y CA 1.258 59.574 58.100 0.360 0.000 1.257 237 Y CB -1.064 37.595 38.460 0.332 0.000 0.984 237 Y HN 0.022 nan 8.280 nan 0.000 0.550 238 G N -0.124 108.541 108.800 -0.225 0.000 3.233 238 G HA2 0.179 4.139 3.960 0.000 0.000 0.234 238 G HA3 0.179 4.139 3.960 0.000 0.000 0.234 238 G C -0.124 174.790 174.900 0.024 0.000 1.137 238 G CA -0.135 44.923 45.100 -0.070 0.000 0.763 238 G HN 0.273 nan 8.290 nan 0.000 0.549 239 S N 0.537 116.313 115.700 0.126 0.000 2.610 239 S HA 0.495 4.965 4.470 0.000 0.000 0.273 239 S C 0.644 175.189 174.600 -0.092 0.000 1.274 239 S CA -0.539 57.710 58.200 0.083 0.000 1.023 239 S CB 1.479 64.827 63.200 0.246 0.000 0.962 239 S HN 0.484 nan 8.310 nan 0.000 0.523 240 S N 1.551 117.109 115.700 -0.237 0.000 2.592 240 S HA 0.198 4.668 4.470 0.000 0.000 0.271 240 S C 1.261 175.346 174.600 -0.858 0.000 1.326 240 S CA -0.796 57.179 58.200 -0.374 0.000 1.024 240 S CB 0.549 63.615 63.200 -0.223 0.000 0.921 240 S HN 0.810 nan 8.310 nan 0.000 0.527 241 R N 1.060 121.026 120.500 -0.889 0.000 2.127 241 R HA -0.154 4.186 4.340 0.000 0.000 0.238 241 R C 1.256 177.162 176.300 -0.657 0.000 1.134 241 R CA 1.821 57.248 56.100 -1.121 0.000 0.975 241 R CB -0.793 29.273 30.300 -0.389 0.000 0.865 241 R HN 0.689 nan 8.270 nan 0.000 0.447 242 E N 1.401 121.374 120.200 -0.379 0.000 2.153 242 E HA -0.110 4.241 4.350 0.000 0.000 0.194 242 E C 1.960 178.437 176.600 -0.205 0.000 0.988 242 E CA 1.531 57.806 56.400 -0.209 0.000 0.811 242 E CB -0.133 29.486 29.700 -0.134 0.000 0.746 242 E HN 0.571 nan 8.360 nan 0.000 0.466 243 A N 0.356 123.010 122.820 -0.276 0.000 2.169 243 A HA 0.082 4.403 4.320 0.000 0.000 0.212 243 A C 0.460 177.953 177.584 -0.150 0.000 1.153 243 A CA -0.239 51.703 52.037 -0.158 0.000 0.756 243 A CB -0.397 18.548 19.000 -0.092 0.000 0.813 243 A HN 0.164 nan 8.150 nan 0.000 0.471 244 F N 1.136 120.834 119.950 -0.419 0.000 2.607 244 F HA 0.033 4.560 4.527 0.000 0.000 0.374 244 F C 1.584 176.924 175.800 -0.767 0.000 1.104 244 F CA 0.404 57.904 58.000 -0.833 0.000 1.296 244 F CB 0.750 39.066 39.000 -1.141 0.000 1.085 244 F HN 0.172 nan 8.300 nan 0.000 0.584 245 T N 1.124 115.158 114.554 -0.867 0.000 3.467 245 T HA 0.192 4.543 4.350 0.000 0.000 0.232 245 T C -0.102 174.622 174.700 0.041 0.000 0.876 245 T CA -0.358 61.518 62.100 -0.374 0.000 0.939 245 T CB -1.137 67.520 68.868 -0.351 0.000 1.165 245 T HN 0.364 nan 8.240 nan 0.000 0.615 246 Y N 0.778 121.136 120.300 0.096 0.000 2.335 246 Y HA 0.274 4.825 4.550 0.000 0.000 0.348 246 Y C 1.138 177.112 175.900 0.123 0.000 1.280 246 Y CA -1.352 56.856 58.100 0.180 0.000 1.504 246 Y CB 0.483 39.022 38.460 0.132 0.000 1.366 246 Y HN 0.239 nan 8.280 nan 0.000 0.621 247 E N 1.145 121.502 120.200 0.260 0.000 2.290 247 E HA 0.066 4.416 4.350 0.000 0.000 0.277 247 E C -0.077 176.652 176.600 0.216 0.000 1.035 247 E CA -0.181 56.309 56.400 0.149 0.000 0.873 247 E CB 0.587 30.312 29.700 0.041 0.000 1.029 247 E HN 0.375 nan 8.360 nan 0.000 0.419 248 R N 3.704 124.330 120.500 0.210 0.000 2.362 248 R HA 0.193 4.533 4.340 0.000 0.000 0.227 248 R C -0.050 176.422 176.300 0.286 0.000 0.905 248 R CA 0.013 56.293 56.100 0.299 0.000 1.067 248 R CB 0.032 30.444 30.300 0.186 0.000 1.078 248 R HN 0.400 nan 8.270 nan 0.000 0.516 249 R N 1.430 122.006 120.500 0.126 0.000 2.216 249 R HA 0.172 4.512 4.340 0.000 0.000 0.332 249 R C -1.735 174.391 176.300 -0.289 0.000 1.056 249 R CA -1.667 54.388 56.100 -0.075 0.000 0.901 249 R CB 0.803 31.070 30.300 -0.054 0.000 1.039 249 R HN -0.179 nan 8.270 nan 0.000 0.456 250 P HA -0.171 nan 4.420 nan 0.000 0.221 250 P C 0.445 177.530 177.300 -0.359 0.000 1.145 250 P CA 1.057 63.568 63.100 -0.981 0.000 0.795 250 P CB 0.349 31.573 31.700 -0.793 0.000 0.775 251 Q N -1.236 118.434 119.800 -0.217 0.000 2.488 251 Q HA 0.034 4.374 4.340 0.000 0.000 0.211 251 Q C 0.846 176.814 176.000 -0.053 0.000 0.967 251 Q CA 0.529 56.266 55.803 -0.109 0.000 0.926 251 Q CB -0.378 28.310 28.738 -0.084 0.000 0.992 251 Q HN 0.108 nan 8.270 nan 0.000 0.506 252 S N -0.536 115.142 115.700 -0.036 0.000 2.525 252 S HA 0.138 4.609 4.470 0.000 0.000 0.290 252 S C 0.722 175.356 174.600 0.057 0.000 1.152 252 S CA -0.699 57.511 58.200 0.017 0.000 1.072 252 S CB 0.949 64.152 63.200 0.005 0.000 1.027 252 S HN 0.042 nan 8.310 nan 0.000 0.500 253 Q N 2.599 122.447 119.800 0.080 0.000 2.364 253 Q HA 0.012 4.353 4.340 0.000 0.000 0.207 253 Q C 1.753 177.784 176.000 0.052 0.000 0.970 253 Q CA 1.307 57.169 55.803 0.098 0.000 0.888 253 Q CB -0.527 28.301 28.738 0.150 0.000 0.951 253 Q HN 0.780 nan 8.270 nan 0.000 0.469 254 A N -0.291 122.476 122.820 -0.088 0.000 2.251 254 A HA -0.021 4.299 4.320 0.000 0.000 0.209 254 A C 0.352 177.888 177.584 -0.081 0.000 1.187 254 A CA -0.484 51.413 52.037 -0.233 0.000 0.823 254 A CB -0.449 18.149 19.000 -0.669 0.000 0.846 254 A HN 0.276 nan 8.150 nan 0.000 0.486 255 Y N 0.948 121.185 120.300 -0.106 0.000 2.810 255 Y HA 0.258 4.808 4.550 0.000 0.000 0.332 255 Y C -0.338 175.517 175.900 -0.076 0.000 1.243 255 Y CA 0.011 58.072 58.100 -0.065 0.000 1.537 255 Y CB -0.079 38.357 38.460 -0.040 0.000 1.265 255 Y HN 0.225 nan 8.280 nan 0.000 0.572 256 I N 9.546 129.727 120.570 -0.649 0.000 2.500 256 I HA 0.270 4.440 4.170 0.000 0.000 0.286 256 I C -2.363 173.391 176.117 -0.606 0.000 1.063 256 I CA -2.166 58.738 61.300 -0.660 0.000 1.062 256 I CB 2.190 39.881 38.000 -0.515 0.000 1.223 256 I HN 0.496 nan 8.210 nan 0.000 0.435 257 P HA 0.110 nan 4.420 nan 0.000 0.272 257 P C 0.060 177.339 177.300 -0.035 0.000 1.240 257 P CA -0.400 62.552 63.100 -0.246 0.000 0.791 257 P CB 1.114 32.729 31.700 -0.143 0.000 0.978 258 K N 0.892 121.308 120.400 0.028 0.000 2.360 258 K HA -0.123 4.197 4.320 0.000 0.000 0.201 258 K C 0.930 177.534 176.600 0.007 0.000 1.046 258 K CA 1.404 57.707 56.287 0.028 0.000 0.945 258 K CB -0.676 31.834 32.500 0.017 0.000 0.750 258 K HN 0.598 nan 8.250 nan 0.000 0.464 259 D N -0.321 120.080 120.400 0.001 0.000 2.342 259 D HA 0.037 4.677 4.640 0.000 0.000 0.221 259 D C 0.002 176.301 176.300 -0.002 0.000 1.101 259 D CA -0.057 53.939 54.000 -0.006 0.000 0.837 259 D CB 0.108 40.904 40.800 -0.006 0.000 0.938 259 D HN 0.074 nan 8.370 nan 0.000 0.508 260 E N -0.441 119.766 120.200 0.012 0.000 2.320 260 E HA 0.636 4.987 4.350 0.000 0.000 0.264 260 E C -0.396 176.284 176.600 0.133 0.000 0.923 260 E CA -1.176 55.233 56.400 0.015 0.000 0.796 260 E CB 2.206 31.866 29.700 -0.067 0.000 1.262 260 E HN 0.188 nan 8.360 nan 0.000 0.428 261 G N 1.560 110.434 108.800 0.124 0.000 2.841 261 G HA2 -0.100 3.860 3.960 0.000 0.000 0.684 261 G HA3 -0.100 3.860 3.960 0.000 0.000 0.684 261 G C -0.555 174.481 174.900 0.226 0.000 1.273 261 G CA -0.642 44.638 45.100 0.301 0.000 0.811 261 G HN 0.523 nan 8.290 nan 0.000 0.631 262 D N 0.231 120.732 120.400 0.169 0.000 2.468 262 D HA 0.288 4.929 4.640 0.000 0.000 0.243 262 D C 0.789 176.843 176.300 -0.409 0.000 0.994 262 D CA 1.306 55.200 54.000 -0.176 0.000 0.932 262 D CB 0.293 41.045 40.800 -0.080 0.000 1.078 262 D HN 0.355 nan 8.370 nan 0.000 0.473 263 F N -1.321 118.755 119.950 0.210 0.000 2.692 263 F HA 0.350 4.877 4.527 0.000 0.000 0.320 263 F C -0.930 174.504 175.800 -0.610 0.000 1.123 263 F CA -1.358 56.556 58.000 -0.142 0.000 0.961 263 F CB 1.469 40.217 39.000 -0.421 0.000 1.383 263 F HN -0.292 nan 8.300 nan 0.000 0.483 264 Y N 1.775 121.556 120.300 -0.864 0.000 2.417 264 Y HA 0.491 5.041 4.550 0.001 0.000 0.336 264 Y C -1.295 174.425 175.900 -0.299 0.000 0.961 264 Y CA -1.268 56.353 58.100 -0.799 0.000 1.215 264 Y CB 0.078 37.783 38.460 -1.257 0.000 1.120 264 Y HN 0.365 nan 8.280 nan 0.000 0.499 265 Y N 4.692 124.776 120.300 -0.359 0.000 2.335 265 Y HA 0.323 4.873 4.550 0.001 0.000 0.323 265 Y C -0.243 175.518 175.900 -0.231 0.000 1.224 265 Y CA -1.025 56.976 58.100 -0.164 0.000 1.241 265 Y CB 0.570 38.992 38.460 -0.063 0.000 1.235 265 Y HN 0.350 nan 8.280 nan 0.000 0.492 266 L N 1.787 123.109 121.223 0.164 0.000 2.380 266 L HA 0.184 4.524 4.340 0.000 0.000 0.273 266 L C 1.343 178.299 176.870 0.144 0.000 1.138 266 L CA 0.305 55.228 54.840 0.139 0.000 0.832 266 L CB 0.755 42.908 42.059 0.157 0.000 1.124 266 L HN 0.988 nan 8.230 nan 0.000 0.454 267 G N 3.433 112.305 108.800 0.120 0.000 2.623 267 G HA2 -0.089 3.871 3.960 0.000 0.000 0.214 267 G HA3 -0.089 3.871 3.960 0.000 0.000 0.214 267 G C 0.995 176.045 174.900 0.250 0.000 1.138 267 G CA 0.059 45.233 45.100 0.123 0.000 0.794 267 G HN 0.705 nan 8.290 nan 0.000 0.535 268 R N -1.270 119.371 120.500 0.235 0.000 2.609 268 R HA 0.485 4.825 4.340 0.000 0.000 0.326 268 R C -0.724 175.763 176.300 0.312 0.000 1.090 268 R CA -0.576 55.659 56.100 0.226 0.000 1.072 268 R CB -0.303 30.053 30.300 0.094 0.000 1.330 268 R HN 0.188 nan 8.270 nan 0.000 0.572 269 F N 1.994 122.082 119.950 0.229 0.000 3.483 269 F HA 0.323 4.850 4.527 0.000 0.000 0.393 269 F C -1.854 174.103 175.800 0.262 0.000 1.240 269 F CA -1.299 56.816 58.000 0.192 0.000 1.320 269 F CB 0.993 40.142 39.000 0.249 0.000 1.965 269 F HN 0.077 nan 8.300 nan 0.000 0.715 270 F N 2.689 122.853 119.950 0.357 0.000 2.685 270 F HA 1.027 5.554 4.527 0.000 0.000 0.315 270 F C -0.442 175.010 175.800 -0.580 0.000 1.126 270 F CA -0.609 57.268 58.000 -0.206 0.000 0.950 270 F CB 1.580 40.444 39.000 -0.226 0.000 1.360 270 F HN 0.469 nan 8.300 nan 0.000 0.469 271 G N -0.875 107.170 108.800 -1.260 0.000 2.325 271 G HA2 0.686 4.646 3.960 0.000 0.000 0.295 271 G HA3 0.686 4.646 3.960 0.000 0.000 0.295 271 G C -0.777 173.702 174.900 -0.701 0.000 1.274 271 G CA 0.086 44.638 45.100 -0.912 0.000 0.857 271 G HN 2.236 nan 8.290 nan 0.000 0.499 272 G N -1.261 107.486 108.800 -0.089 0.000 2.332 272 G HA2 0.572 4.532 3.960 0.000 0.000 0.265 272 G HA3 0.572 4.532 3.960 0.000 0.000 0.265 272 G C 0.178 175.241 174.900 0.272 0.000 1.329 272 G CA 0.730 45.952 45.100 0.203 0.000 0.949 272 G HN 2.231 nan 8.290 nan 0.000 0.476 273 S N -0.513 115.288 115.700 0.168 0.000 2.584 273 S HA 0.400 4.870 4.470 0.000 0.000 0.270 273 S C 1.649 176.206 174.600 -0.071 0.000 1.346 273 S CA 0.297 58.450 58.200 -0.079 0.000 1.018 273 S CB 1.475 64.603 63.200 -0.119 0.000 0.899 273 S HN 1.457 nan 8.310 nan 0.000 0.542 274 V N 1.985 121.829 119.914 -0.117 0.000 2.287 274 V HA -0.245 3.876 4.120 0.000 0.000 0.248 274 V C 2.934 178.991 176.094 -0.062 0.000 1.053 274 V CA 2.424 64.666 62.300 -0.096 0.000 1.027 274 V CB -1.368 30.420 31.823 -0.059 0.000 0.646 274 V HN 1.032 nan 8.190 nan 0.000 0.447 275 Q N -0.325 119.446 119.800 -0.049 0.000 2.077 275 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 275 Q C 2.292 178.276 176.000 -0.027 0.000 0.989 275 Q CA 2.039 57.824 55.803 -0.029 0.000 0.853 275 Q CB -0.100 28.625 28.738 -0.022 0.000 0.907 275 Q HN 0.605 nan 8.270 nan 0.000 0.418 276 E N -0.305 119.883 120.200 -0.020 0.000 2.106 276 E HA -0.114 4.237 4.350 0.000 0.000 0.192 276 E C 2.146 178.718 176.600 -0.047 0.000 0.984 276 E CA 0.959 57.354 56.400 -0.008 0.000 0.806 276 E CB -0.094 29.622 29.700 0.027 0.000 0.750 276 E HN 0.267 nan 8.360 nan 0.000 0.458 277 V N 1.623 121.504 119.914 -0.054 0.000 2.358 277 V HA -0.244 3.876 4.120 0.000 0.000 0.246 277 V C 2.350 178.391 176.094 -0.088 0.000 1.047 277 V CA 1.647 63.913 62.300 -0.058 0.000 1.035 277 V CB -0.464 31.313 31.823 -0.077 0.000 0.658 277 V HN 0.262 nan 8.190 nan 0.000 0.452 278 Q N -0.423 119.329 119.800 -0.080 0.000 2.167 278 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 278 Q C 2.411 178.345 176.000 -0.110 0.000 0.970 278 Q CA 1.338 57.097 55.803 -0.072 0.000 0.855 278 Q CB -0.217 28.504 28.738 -0.028 0.000 0.911 278 Q HN 0.534 nan 8.270 nan 0.000 0.438 279 R N 0.927 121.359 120.500 -0.113 0.000 2.081 279 R HA -0.119 4.221 4.340 0.000 0.000 0.235 279 R C 2.249 178.355 176.300 -0.323 0.000 1.131 279 R CA 0.957 56.980 56.100 -0.128 0.000 0.960 279 R CB -0.210 30.061 30.300 -0.049 0.000 0.856 279 R HN 0.283 nan 8.270 nan 0.000 0.436 280 L N 0.470 121.388 121.223 -0.509 0.000 2.027 280 L HA -0.141 4.199 4.340 0.000 0.000 0.206 280 L C 2.309 178.773 176.870 -0.678 0.000 1.074 280 L CA 2.137 56.334 54.840 -1.073 0.000 0.745 280 L CB -0.469 41.037 42.059 -0.921 0.000 0.898 280 L HN 0.412 nan 8.230 nan 0.000 0.433 281 T N -2.827 111.504 114.554 -0.372 0.000 2.867 281 T HA -0.253 4.097 4.350 0.000 0.000 0.268 281 T C 2.001 176.593 174.700 -0.180 0.000 1.057 281 T CA 1.290 63.245 62.100 -0.242 0.000 1.136 281 T CB -0.458 68.337 68.868 -0.122 0.000 0.874 281 T HN 0.374 nan 8.240 nan 0.000 0.466 282 R N 1.218 121.620 120.500 -0.163 0.000 2.075 282 R HA 0.094 4.434 4.340 0.000 0.000 0.232 282 R C 2.728 178.984 176.300 -0.074 0.000 1.126 282 R CA 1.282 57.334 56.100 -0.080 0.000 0.963 282 R CB -0.709 29.552 30.300 -0.066 0.000 0.858 282 R HN 0.490 nan 8.270 nan 0.000 0.435 283 A N 0.224 122.946 122.820 -0.163 0.000 1.898 283 A HA -0.194 4.126 4.320 0.000 0.000 0.216 283 A C 2.464 179.981 177.584 -0.112 0.000 1.181 283 A CA 1.457 53.429 52.037 -0.109 0.000 0.620 283 A CB -1.166 17.774 19.000 -0.101 0.000 0.819 283 A HN 0.635 nan 8.150 nan 0.000 0.442 284 C N -1.192 117.989 119.300 -0.199 0.000 2.429 284 C HA -0.129 4.332 4.460 0.000 0.000 0.277 284 C C 2.651 177.528 174.990 -0.188 0.000 1.262 284 C CA 1.625 60.530 59.018 -0.189 0.000 1.733 284 C CB -1.348 26.255 27.740 -0.229 0.000 2.010 284 C HN 0.789 nan 8.230 nan 0.000 0.483 285 H N 0.557 119.503 119.070 -0.207 0.000 2.353 285 H HA -0.116 4.440 4.556 0.000 0.000 0.300 285 H C 2.292 177.532 175.328 -0.147 0.000 1.090 285 H CA 2.425 58.370 56.048 -0.172 0.000 1.327 285 H CB -0.356 29.328 29.762 -0.131 0.000 1.383 285 H HN 0.625 nan 8.280 nan 0.000 0.508 286 Q N -0.462 119.237 119.800 -0.169 0.000 2.079 286 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 286 Q C 2.582 178.479 176.000 -0.171 0.000 0.974 286 Q CA 1.097 56.790 55.803 -0.184 0.000 0.840 286 Q CB -0.134 28.563 28.738 -0.068 0.000 0.898 286 Q HN 0.590 nan 8.270 nan 0.000 0.430 287 A N 0.968 123.706 122.820 -0.138 0.000 1.933 287 A HA -0.169 4.151 4.320 0.000 0.000 0.218 287 A C 2.060 179.533 177.584 -0.185 0.000 1.175 287 A CA 1.355 53.343 52.037 -0.083 0.000 0.628 287 A CB -0.472 18.560 19.000 0.055 0.000 0.814 287 A HN 0.285 nan 8.150 nan 0.000 0.444 288 M N -1.314 118.038 119.600 -0.414 0.000 2.229 288 M HA -0.066 4.414 4.480 0.000 0.000 0.264 288 M C 2.260 178.432 176.300 -0.214 0.000 1.063 288 M CA 1.244 56.310 55.300 -0.390 0.000 1.114 288 M CB -0.400 31.945 32.600 -0.424 0.000 1.387 288 M HN 0.430 nan 8.290 nan 0.000 0.420 289 M N -0.595 118.850 119.600 -0.258 0.000 2.156 289 M HA -0.136 4.344 4.480 0.000 0.000 0.264 289 M C 2.156 178.387 176.300 -0.115 0.000 1.067 289 M CA 1.121 56.297 55.300 -0.207 0.000 1.131 289 M CB -0.380 32.053 32.600 -0.279 0.000 1.368 289 M HN 0.096 nan 8.290 nan 0.000 0.416 290 V N 0.493 120.350 119.914 -0.094 0.000 2.343 290 V HA -0.275 3.845 4.120 0.000 0.000 0.247 290 V C 1.699 177.780 176.094 -0.022 0.000 1.051 290 V CA 1.957 64.230 62.300 -0.045 0.000 1.036 290 V CB -0.723 31.086 31.823 -0.023 0.000 0.654 290 V HN 0.373 nan 8.190 nan 0.000 0.451 291 D N 0.097 120.495 120.400 -0.004 0.000 2.097 291 D HA -0.202 4.438 4.640 0.000 0.000 0.195 291 D C 2.409 178.710 176.300 0.001 0.000 0.989 291 D CA 1.677 55.692 54.000 0.025 0.000 0.827 291 D CB -0.298 40.558 40.800 0.093 0.000 0.966 291 D HN 0.743 nan 8.370 nan 0.000 0.456 292 Q N 0.141 119.930 119.800 -0.019 0.000 2.170 292 Q HA -0.026 4.315 4.340 0.000 0.000 0.203 292 Q C 2.030 178.017 176.000 -0.021 0.000 0.976 292 Q CA 1.554 57.346 55.803 -0.019 0.000 0.858 292 Q CB -0.235 28.485 28.738 -0.031 0.000 0.907 292 Q HN 0.162 nan 8.270 nan 0.000 0.433 293 A N 1.639 124.442 122.820 -0.028 0.000 2.015 293 A HA -0.093 4.227 4.320 0.000 0.000 0.219 293 A C 1.583 179.156 177.584 -0.018 0.000 1.163 293 A CA 1.157 53.180 52.037 -0.025 0.000 0.646 293 A CB -0.238 18.744 19.000 -0.029 0.000 0.806 293 A HN 0.374 nan 8.150 nan 0.000 0.448 294 N N -0.490 118.201 118.700 -0.016 0.000 2.268 294 N HA 0.158 4.899 4.740 0.000 0.000 0.204 294 N C 0.914 176.415 175.510 -0.014 0.000 1.124 294 N CA 0.839 53.880 53.050 -0.015 0.000 0.838 294 N CB 0.377 38.856 38.487 -0.014 0.000 0.994 294 N HN 0.558 nan 8.380 nan 0.000 0.489 295 G N 1.599 110.391 108.800 -0.013 0.000 2.221 295 G HA2 -0.271 3.689 3.960 0.000 0.000 0.265 295 G HA3 -0.271 3.689 3.960 0.000 0.000 0.265 295 G C -0.090 174.803 174.900 -0.012 0.000 1.041 295 G CA 0.307 45.400 45.100 -0.012 0.000 0.807 295 G HN 0.434 nan 8.290 nan 0.000 0.502 296 I N -1.109 119.457 120.570 -0.007 0.000 2.730 296 I HA 0.733 4.903 4.170 0.000 0.000 0.298 296 I C -1.185 174.935 176.117 0.005 0.000 1.089 296 I CA -1.354 59.941 61.300 -0.009 0.000 1.041 296 I CB 2.129 40.121 38.000 -0.013 0.000 1.235 296 I HN 0.047 nan 8.210 nan 0.000 0.423 297 E N 5.679 125.872 120.200 -0.011 0.000 2.216 297 E HA 0.609 4.959 4.350 0.000 0.000 0.260 297 E C -0.838 175.717 176.600 -0.075 0.000 0.880 297 E CA -0.567 55.828 56.400 -0.007 0.000 0.765 297 E CB 1.832 31.530 29.700 -0.003 0.000 1.174 297 E HN 0.689 nan 8.360 nan 0.000 0.417 298 A N 3.865 126.663 122.820 -0.037 0.000 2.565 298 A HA 0.030 4.350 4.320 0.000 0.000 0.237 298 A C 1.524 178.932 177.584 -0.293 0.000 1.053 298 A CA 0.493 52.461 52.037 -0.116 0.000 0.755 298 A CB 0.395 19.335 19.000 -0.100 0.000 0.980 298 A HN 0.869 nan 8.150 nan 0.000 0.506 299 V N 2.289 122.053 119.914 -0.250 0.000 2.278 299 V HA -0.232 3.888 4.120 0.000 0.000 0.251 299 V C 1.153 176.808 176.094 -0.731 0.000 1.062 299 V CA 2.353 64.396 62.300 -0.430 0.000 1.038 299 V CB -0.374 31.292 31.823 -0.263 0.000 0.646 299 V HN 0.883 nan 8.190 nan 0.000 0.447 300 W N -0.854 120.362 121.300 -0.140 0.000 2.570 300 W HA 0.443 5.103 4.660 0.000 0.000 0.410 300 W C 1.128 177.713 176.519 0.110 0.000 0.889 300 W CA -0.004 57.350 57.345 0.015 0.000 2.386 300 W CB -0.117 29.440 29.460 0.161 0.000 1.228 300 W HN 0.573 nan 8.180 nan 0.000 0.692 301 H N -0.709 118.479 119.070 0.197 0.000 1.452 301 H HA -0.401 4.155 4.556 0.000 0.000 0.090 301 H C 1.857 177.348 175.328 0.271 0.000 0.968 301 H CA 1.909 58.074 56.048 0.196 0.000 1.901 301 H CB -1.185 28.655 29.762 0.131 0.000 2.257 301 H HN 0.214 nan 8.280 nan 0.000 0.961 302 D N 0.964 121.571 120.400 0.345 0.000 2.190 302 D HA -0.206 4.435 4.640 0.000 0.000 0.200 302 D C 1.767 178.166 176.300 0.165 0.000 0.992 302 D CA 1.930 56.048 54.000 0.197 0.000 0.854 302 D CB -0.553 40.284 40.800 0.061 0.000 0.936 302 D HN 0.755 nan 8.370 nan 0.000 0.462 303 E N 0.653 120.976 120.200 0.205 0.000 2.106 303 E HA -0.137 4.213 4.350 0.000 0.000 0.192 303 E C 1.885 178.551 176.600 0.110 0.000 0.984 303 E CA 1.100 57.582 56.400 0.137 0.000 0.806 303 E CB 0.114 29.936 29.700 0.204 0.000 0.750 303 E HN 0.158 nan 8.360 nan 0.000 0.458 304 S N -0.336 115.473 115.700 0.182 0.000 2.368 304 S HA -0.142 4.328 4.470 0.000 0.000 0.224 304 S C 1.579 176.137 174.600 -0.070 0.000 1.029 304 S CA 1.335 59.586 58.200 0.085 0.000 0.988 304 S CB -0.346 62.869 63.200 0.025 0.000 0.838 304 S HN 0.459 nan 8.310 nan 0.000 0.462 305 H N 0.836 119.919 119.070 0.022 0.000 2.395 305 H HA 0.148 4.704 4.556 0.000 0.000 0.299 305 H C 2.067 177.365 175.328 -0.051 0.000 1.070 305 H CA 1.062 57.100 56.048 -0.016 0.000 1.356 305 H CB -0.204 29.539 29.762 -0.030 0.000 1.401 305 H HN 0.213 nan 8.280 nan 0.000 0.524 306 L N 0.292 121.519 121.223 0.006 0.000 2.083 306 L HA -0.184 4.156 4.340 0.000 0.000 0.209 306 L C 1.870 178.702 176.870 -0.064 0.000 1.083 306 L CA 1.342 56.108 54.840 -0.124 0.000 0.752 306 L CB -0.166 41.741 42.059 -0.252 0.000 0.899 306 L HN 0.304 nan 8.230 nan 0.000 0.433 307 N N 0.117 118.790 118.700 -0.045 0.000 2.188 307 N HA -0.222 4.518 4.740 0.000 0.000 0.184 307 N C 1.815 177.270 175.510 -0.092 0.000 1.018 307 N CA 1.262 54.301 53.050 -0.017 0.000 0.858 307 N CB -0.023 38.444 38.487 -0.033 0.000 0.989 307 N HN 0.239 nan 8.380 nan 0.000 0.426 308 K N 0.737 121.069 120.400 -0.113 0.000 2.057 308 K HA -0.131 4.190 4.320 0.000 0.000 0.206 308 K C 1.963 178.547 176.600 -0.026 0.000 1.050 308 K CA 1.002 57.216 56.287 -0.122 0.000 0.935 308 K CB -0.716 31.731 32.500 -0.089 0.000 0.715 308 K HN 0.168 nan 8.250 nan 0.000 0.439 309 Y N 0.666 120.917 120.300 -0.081 0.000 2.145 309 Y HA -0.084 4.466 4.550 0.000 0.000 0.286 309 Y C 1.572 177.461 175.900 -0.019 0.000 1.145 309 Y CA 1.816 59.893 58.100 -0.038 0.000 1.148 309 Y CB -0.060 38.303 38.460 -0.161 0.000 0.981 309 Y HN -0.001 nan 8.280 nan 0.000 0.507 310 L N -0.394 120.810 121.223 -0.032 0.000 2.376 310 L HA -0.146 4.194 4.340 0.000 0.000 0.219 310 L C 2.175 178.959 176.870 -0.145 0.000 1.133 310 L CA 0.491 55.229 54.840 -0.171 0.000 0.816 310 L CB -0.472 41.322 42.059 -0.443 0.000 0.933 310 L HN 0.336 nan 8.230 nan 0.000 0.449 311 L N -0.249 120.911 121.223 -0.106 0.000 2.072 311 L HA -0.086 4.254 4.340 0.000 0.000 0.205 311 L C 2.578 179.293 176.870 -0.257 0.000 1.079 311 L CA 1.641 56.398 54.840 -0.139 0.000 0.752 311 L CB -0.399 41.564 42.059 -0.161 0.000 0.906 311 L HN 0.065 nan 8.230 nan 0.000 0.436 312 R N -0.842 119.487 120.500 -0.285 0.000 2.240 312 R HA 0.122 4.463 4.340 0.000 0.000 0.203 312 R C -0.084 175.789 176.300 -0.711 0.000 1.011 312 R CA 0.361 56.198 56.100 -0.439 0.000 1.007 312 R CB -0.661 29.388 30.300 -0.417 0.000 0.911 312 R HN 0.506 nan 8.270 nan 0.000 0.468 313 H N 0.574 119.332 119.070 -0.519 0.000 2.854 313 H HA 0.241 4.797 4.556 0.000 0.000 0.275 313 H C -0.541 174.527 175.328 -0.433 0.000 1.198 313 H CA -0.734 55.007 56.048 -0.512 0.000 1.489 313 H CB 0.797 30.094 29.762 -0.776 0.000 1.519 313 H HN -0.353 nan 8.280 nan 0.000 0.503 314 K N 3.730 123.875 120.400 -0.425 0.000 2.484 314 K HA 0.066 4.387 4.320 0.000 0.000 0.280 314 K C -2.315 174.166 176.600 -0.199 0.000 1.013 314 K CA -1.395 54.520 56.287 -0.621 0.000 1.029 314 K CB 0.128 31.790 32.500 -1.397 0.000 0.902 314 K HN 0.460 nan 8.250 nan 0.000 0.481 315 P HA 0.032 nan 4.420 nan 0.000 0.271 315 P C 0.494 178.026 177.300 0.386 0.000 1.218 315 P CA -0.140 63.075 63.100 0.193 0.000 0.780 315 P CB 0.473 32.276 31.700 0.172 0.000 0.901 316 T N -1.001 113.717 114.554 0.273 0.000 3.088 316 T HA 0.106 4.456 4.350 0.000 0.000 0.259 316 T C 0.580 175.413 174.700 0.222 0.000 1.122 316 T CA 0.657 62.918 62.100 0.268 0.000 1.095 316 T CB -0.030 68.955 68.868 0.196 0.000 0.930 316 T HN 0.380 nan 8.240 nan 0.000 0.508 317 K N 0.132 120.661 120.400 0.215 0.000 2.546 317 K HA 0.625 4.945 4.320 0.000 0.000 0.264 317 K C -1.993 174.680 176.600 0.121 0.000 0.937 317 K CA -0.805 55.543 56.287 0.102 0.000 0.833 317 K CB 3.195 35.688 32.500 -0.011 0.000 1.378 317 K HN -0.104 nan 8.250 nan 0.000 0.432 318 V N 3.516 123.434 119.914 0.006 0.000 2.531 318 V HA 0.407 4.528 4.120 0.000 0.000 0.301 318 V C -0.480 175.462 176.094 -0.253 0.000 1.034 318 V CA -0.931 61.359 62.300 -0.016 0.000 0.865 318 V CB 1.593 33.405 31.823 -0.017 0.000 0.995 318 V HN 0.566 nan 8.190 nan 0.000 0.424 319 L N 3.906 124.925 121.223 -0.339 0.000 2.326 319 L HA 0.504 4.844 4.340 0.000 0.000 0.278 319 L C 0.962 177.543 176.870 -0.482 0.000 1.092 319 L CA -0.129 54.356 54.840 -0.591 0.000 0.810 319 L CB 1.650 43.161 42.059 -0.912 0.000 1.153 319 L HN 0.834 nan 8.230 nan 0.000 0.439 320 S N 2.146 117.486 115.700 -0.600 0.000 2.608 320 S HA 0.236 4.706 4.470 0.000 0.000 0.261 320 S C -1.946 172.409 174.600 -0.407 0.000 1.314 320 S CA -1.061 56.593 58.200 -0.910 0.000 0.992 320 S CB 0.713 62.783 63.200 -1.884 0.000 0.935 320 S HN 0.442 nan 8.310 nan 0.000 0.564 321 P HA -0.001 nan 4.420 nan 0.000 0.231 321 P C 0.723 178.026 177.300 0.005 0.000 1.158 321 P CA 0.811 63.897 63.100 -0.023 0.000 0.763 321 P CB -0.117 31.636 31.700 0.088 0.000 0.805 322 E N -1.545 118.537 120.200 -0.197 0.000 2.209 322 E HA -0.199 4.151 4.350 0.000 0.000 0.196 322 E C 0.949 177.401 176.600 -0.247 0.000 0.993 322 E CA 1.057 57.288 56.400 -0.280 0.000 0.819 322 E CB -0.513 28.986 29.700 -0.336 0.000 0.745 322 E HN 0.452 nan 8.360 nan 0.000 0.477 323 Y N -0.257 120.014 120.300 -0.048 0.000 2.546 323 Y HA 0.216 4.766 4.550 0.000 0.000 0.287 323 Y C 0.663 176.791 175.900 0.380 0.000 1.158 323 Y CA 0.379 58.536 58.100 0.095 0.000 1.307 323 Y CB 0.577 38.911 38.460 -0.209 0.000 1.036 323 Y HN -0.064 nan 8.280 nan 0.000 0.532 324 L N 0.346 121.791 121.223 0.370 0.000 2.727 324 L HA 0.194 4.534 4.340 0.000 0.000 0.255 324 L C -1.653 175.357 176.870 0.233 0.000 0.983 324 L CA -0.292 54.751 54.840 0.338 0.000 0.945 324 L CB 0.699 42.990 42.059 0.387 0.000 1.242 324 L HN 0.137 nan 8.230 nan 0.000 0.449 325 W N 4.138 125.386 121.300 -0.087 0.000 2.820 325 W HA 0.462 5.123 4.660 0.000 0.000 0.350 325 W C -1.384 175.055 176.519 -0.134 0.000 1.116 325 W CA -0.380 56.895 57.345 -0.116 0.000 1.146 325 W CB 2.233 31.589 29.460 -0.174 0.000 1.433 325 W HN 0.375 nan 8.180 nan 0.000 0.561 326 D N 2.815 122.784 120.400 -0.718 0.000 2.375 326 D HA 0.058 4.699 4.640 0.000 0.000 0.259 326 D C 0.649 176.709 176.300 -0.401 0.000 1.235 326 D CA -0.110 53.635 54.000 -0.426 0.000 0.924 326 D CB 1.416 41.985 40.800 -0.386 0.000 1.143 326 D HN 0.523 nan 8.370 nan 0.000 0.529 327 Q N 2.334 122.130 119.800 -0.008 0.000 2.170 327 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 327 Q C 1.630 177.686 176.000 0.094 0.000 0.976 327 Q CA 1.380 57.297 55.803 0.190 0.000 0.858 327 Q CB 0.310 29.171 28.738 0.205 0.000 0.907 327 Q HN 0.591 nan 8.270 nan 0.000 0.433 328 Q N -0.052 119.761 119.800 0.022 0.000 2.084 328 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 328 Q C 1.905 177.903 176.000 -0.004 0.000 0.978 328 Q CA 1.443 57.258 55.803 0.020 0.000 0.844 328 Q CB 0.009 28.749 28.738 0.004 0.000 0.898 328 Q HN 0.488 nan 8.270 nan 0.000 0.426 329 L N -0.390 120.792 121.223 -0.069 0.000 2.249 329 L HA -0.000 4.340 4.340 0.000 0.000 0.207 329 L C 1.723 178.536 176.870 -0.094 0.000 1.090 329 L CA 0.406 55.192 54.840 -0.090 0.000 0.802 329 L CB 0.186 42.161 42.059 -0.141 0.000 0.947 329 L HN 0.250 nan 8.230 nan 0.000 0.453 330 L N -1.482 119.664 121.223 -0.129 0.000 2.858 330 L HA 0.386 4.726 4.340 0.000 0.000 0.251 330 L C 1.223 178.273 176.870 0.301 0.000 1.149 330 L CA 0.184 55.005 54.840 -0.032 0.000 0.955 330 L CB 0.306 42.088 42.059 -0.461 0.000 1.289 330 L HN 0.307 nan 8.230 nan 0.000 0.542 331 G N 0.655 109.639 108.800 0.307 0.000 2.528 331 G HA2 -0.332 3.628 3.960 0.000 0.000 0.262 331 G HA3 -0.332 3.628 3.960 0.000 0.000 0.262 331 G C -1.058 174.190 174.900 0.579 0.000 1.200 331 G CA 0.110 45.441 45.100 0.385 0.000 0.951 331 G HN 0.181 nan 8.290 nan 0.000 0.566 332 W N 2.485 123.922 121.300 0.228 0.000 2.451 332 W HA 0.574 5.234 4.660 0.000 0.000 0.285 332 W C -2.353 174.181 176.519 0.024 0.000 1.024 332 W CA -2.154 55.231 57.345 0.067 0.000 1.421 332 W CB -0.062 29.408 29.460 0.017 0.000 1.319 332 W HN 0.560 nan 8.180 nan 0.000 0.366 333 P HA 0.234 nan 4.420 nan 0.000 0.270 333 P C 0.812 178.230 177.300 0.197 0.000 1.223 333 P CA 0.310 63.558 63.100 0.246 0.000 0.785 333 P CB 0.966 32.819 31.700 0.256 0.000 0.923 334 A N 1.607 124.495 122.820 0.114 0.000 2.019 334 A HA -0.138 4.182 4.320 0.000 0.000 0.219 334 A C 2.006 179.612 177.584 0.036 0.000 1.164 334 A CA 1.603 53.670 52.037 0.051 0.000 0.644 334 A CB -1.289 17.722 19.000 0.018 0.000 0.805 334 A HN 0.462 nan 8.150 nan 0.000 0.449 335 V N -0.353 119.583 119.914 0.036 0.000 3.078 335 V HA 0.061 4.181 4.120 0.000 0.000 0.265 335 V C 0.580 176.678 176.094 0.006 0.000 1.122 335 V CA 0.893 63.172 62.300 -0.034 0.000 1.141 335 V CB -0.421 31.388 31.823 -0.023 0.000 0.735 335 V HN 0.433 nan 8.190 nan 0.000 0.498 336 L N 0.883 122.121 121.223 0.024 0.000 2.264 336 L HA 0.440 4.780 4.340 0.000 0.000 0.287 336 L C 1.300 178.282 176.870 0.186 0.000 1.039 336 L CA -0.204 54.626 54.840 -0.016 0.000 0.829 336 L CB 1.146 42.953 42.059 -0.420 0.000 1.211 336 L HN 0.108 nan 8.230 nan 0.000 0.427 337 R N 1.645 122.229 120.500 0.141 0.000 2.200 337 R HA 0.134 4.474 4.340 0.000 0.000 0.208 337 R C -0.099 176.335 176.300 0.224 0.000 1.033 337 R CA 0.637 56.839 56.100 0.169 0.000 1.000 337 R CB 0.319 30.665 30.300 0.077 0.000 0.906 337 R HN 0.489 nan 8.270 nan 0.000 0.462 338 K N 0.624 121.074 120.400 0.083 0.000 2.502 338 K HA 0.405 4.725 4.320 0.000 0.000 0.257 338 K C -1.253 175.159 176.600 -0.312 0.000 0.938 338 K CA -0.578 55.698 56.287 -0.018 0.000 0.819 338 K CB 2.578 35.063 32.500 -0.025 0.000 1.333 338 K HN -0.124 nan 8.250 nan 0.000 0.434 339 L N 3.810 124.761 121.223 -0.452 0.000 2.324 339 L HA 0.431 4.771 4.340 0.000 0.000 0.274 339 L C 0.867 177.562 176.870 -0.292 0.000 1.012 339 L CA -0.458 54.059 54.840 -0.539 0.000 0.859 339 L CB 1.067 42.636 42.059 -0.816 0.000 1.224 339 L HN 0.551 nan 8.230 nan 0.000 0.429 340 R N 2.072 122.433 120.500 -0.232 0.000 2.112 340 R HA 0.157 4.497 4.340 0.000 0.000 0.216 340 R C -0.263 176.066 176.300 0.050 0.000 1.080 340 R CA 0.798 56.816 56.100 -0.137 0.000 0.996 340 R CB 0.396 30.528 30.300 -0.280 0.000 0.902 340 R HN 0.267 nan 8.270 nan 0.000 0.449 341 F N 0.884 120.745 119.950 -0.149 0.000 2.562 341 F HA 0.404 4.932 4.527 0.001 0.000 0.319 341 F C -0.841 174.890 175.800 -0.116 0.000 1.154 341 F CA -0.902 56.970 58.000 -0.213 0.000 0.931 341 F CB 2.171 41.062 39.000 -0.181 0.000 1.198 341 F HN -0.292 nan 8.300 nan 0.000 0.444 342 T N 4.004 118.310 114.554 -0.413 0.000 2.906 342 T HA 0.836 5.187 4.350 0.000 0.000 0.295 342 T C -0.888 173.561 174.700 -0.418 0.000 1.075 342 T CA -0.372 61.537 62.100 -0.318 0.000 1.005 342 T CB 1.320 70.112 68.868 -0.127 0.000 1.136 342 T HN 0.895 nan 8.240 nan 0.000 0.498 343 A N 2.113 124.757 122.820 -0.293 0.000 2.371 343 A HA 0.598 4.918 4.320 0.000 0.000 0.257 343 A C -0.111 177.388 177.584 -0.141 0.000 1.089 343 A CA -0.385 51.502 52.037 -0.250 0.000 0.794 343 A CB 0.181 19.062 19.000 -0.198 0.000 1.029 343 A HN 0.749 nan 8.150 nan 0.000 0.488 344 V N 5.314 125.174 119.914 -0.091 0.000 2.364 344 V HA 0.276 4.396 4.120 0.000 0.000 0.272 344 V C -1.221 174.912 176.094 0.065 0.000 1.036 344 V CA -0.956 61.364 62.300 0.033 0.000 0.880 344 V CB 0.481 32.409 31.823 0.174 0.000 0.991 344 V HN 1.000 nan 8.190 nan 0.000 0.460 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.134 63.100 0.056 0.000 0.800 345 P CB 0.000 31.724 31.700 0.040 0.000 0.726