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 2pjd_1_A DATA FIRST_RESID 3 DATA SEQUENCE AFTPASEVLL RHSDDFEQSR ILFAGDLQDD LPARLDTAAS RAHTQQFHHW DATA SEQUENCE QVLSRQXGDN ARFSLVATAD DVADCDTLIY YWPKNKPEAQ FQLXNLLSLL DATA SEQUENCE PVGTDIFVVG ENRSGVRSAE QXLADYAPLN KVDSARRCGL YFGRLEKQPV DATA SEQUENCE FDAEKFWGEY SVDGLTVKTL PGVFSRDGLD VGSQLLLSTL TPHTKGKVLD DATA SEQUENCE VGCGAGVLSV AFARHSPKIR LTLCDVSAPA VEASRATLAA NGVEGEVFAS DATA SEQUENCE NVFSEVKGRF DXIISNPPFH DGMQTSLDAA QTLIRGAVRH LNSGGELRIV DATA SEQUENCE ANAFLPYPDV LDETFGFHEV IAQTGRFKVY RAI 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.009 0.000 1.274 3 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 3 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 4 F N 1.247 121.182 119.950 -0.026 0.000 2.024 4 F HA 0.110 4.636 4.527 -0.001 0.000 0.296 4 F C 2.046 177.850 175.800 0.008 0.000 1.137 4 F CA 2.737 60.728 58.000 -0.015 0.000 1.200 4 F CB -1.772 37.208 39.000 -0.034 0.000 0.954 4 F HN 1.643 nan 8.300 nan 0.000 0.497 5 T N -1.406 113.156 114.554 0.013 0.000 2.906 5 T HA 0.227 4.576 4.350 -0.001 0.000 0.320 5 T C -1.304 173.441 174.700 0.075 0.000 1.088 5 T CA -0.348 61.780 62.100 0.046 0.000 1.120 5 T CB 0.826 69.729 68.868 0.059 0.000 1.000 5 T HN 0.185 nan 8.240 nan 0.000 0.550 6 P HA -0.024 nan 4.420 nan 0.000 0.216 6 P C 1.718 179.074 177.300 0.094 0.000 1.150 6 P CA 1.522 64.667 63.100 0.075 0.000 0.837 6 P CB -0.298 31.444 31.700 0.069 0.000 0.786 7 A N -0.750 122.149 122.820 0.131 0.000 1.902 7 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 7 A C 2.352 180.007 177.584 0.117 0.000 1.181 7 A CA 2.202 54.317 52.037 0.131 0.000 0.623 7 A CB -1.512 17.624 19.000 0.227 0.000 0.818 7 A HN 0.120 nan 8.150 nan 0.000 0.443 8 S N -0.437 115.395 115.700 0.219 0.000 2.402 8 S HA -0.101 4.368 4.470 -0.001 0.000 0.229 8 S C 1.880 176.544 174.600 0.107 0.000 1.021 8 S CA 1.040 59.355 58.200 0.191 0.000 0.974 8 S CB -0.240 63.081 63.200 0.202 0.000 0.800 8 S HN 0.552 nan 8.310 nan 0.000 0.484 9 E N 1.037 121.290 120.200 0.089 0.000 2.077 9 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 9 E C 2.252 178.902 176.600 0.084 0.000 0.989 9 E CA 0.778 57.220 56.400 0.070 0.000 0.800 9 E CB -0.506 29.227 29.700 0.054 0.000 0.746 9 E HN 0.321 nan 8.360 nan 0.000 0.452 10 V N 1.761 121.730 119.914 0.091 0.000 2.252 10 V HA -0.285 3.834 4.120 -0.001 0.000 0.249 10 V C 2.606 178.820 176.094 0.201 0.000 1.056 10 V CA 1.677 64.051 62.300 0.123 0.000 1.022 10 V CB -0.644 31.234 31.823 0.092 0.000 0.641 10 V HN 0.216 nan 8.190 nan 0.000 0.445 11 L N -0.771 120.538 121.223 0.142 0.000 2.012 11 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 11 L C 2.449 179.491 176.870 0.287 0.000 1.073 11 L CA 1.550 56.509 54.840 0.199 0.000 0.748 11 L CB -0.679 41.376 42.059 -0.008 0.000 0.891 11 L HN 0.299 nan 8.230 nan 0.000 0.431 12 L N -0.405 120.920 121.223 0.170 0.000 2.129 12 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 12 L C 2.593 179.525 176.870 0.103 0.000 1.087 12 L CA 1.224 56.145 54.840 0.134 0.000 0.757 12 L CB -0.536 41.571 42.059 0.079 0.000 0.896 12 L HN 0.265 nan 8.230 nan 0.000 0.434 13 R N -1.009 119.542 120.500 0.086 0.000 2.339 13 R HA -0.069 4.270 4.340 -0.001 0.000 0.199 13 R C 0.391 176.527 176.300 -0.274 0.000 1.018 13 R CA 0.551 56.603 56.100 -0.080 0.000 1.036 13 R CB -0.093 30.138 30.300 -0.115 0.000 0.899 13 R HN 0.481 nan 8.270 nan 0.000 0.473 14 H N -1.716 117.379 119.070 0.041 0.000 2.575 14 H HA 0.227 4.782 4.556 -0.001 0.000 0.256 14 H C 1.026 176.277 175.328 -0.129 0.000 1.162 14 H CA -0.287 55.711 56.048 -0.084 0.000 0.969 14 H CB 0.882 30.552 29.762 -0.152 0.000 1.796 14 H HN -0.000 nan 8.280 nan 0.000 0.607 15 S N -0.043 115.723 115.700 0.110 0.000 2.380 15 S HA -0.318 4.151 4.470 -0.001 0.000 0.229 15 S C 2.345 176.971 174.600 0.043 0.000 1.043 15 S CA 1.892 60.191 58.200 0.165 0.000 1.038 15 S CB -0.534 62.727 63.200 0.101 0.000 0.872 15 S HN 0.835 nan 8.310 nan 0.000 0.456 16 D N 0.994 121.365 120.400 -0.047 0.000 2.182 16 D HA -0.085 4.554 4.640 -0.001 0.000 0.201 16 D C 1.643 177.860 176.300 -0.137 0.000 0.986 16 D CA 1.890 55.847 54.000 -0.071 0.000 0.847 16 D CB -1.471 39.285 40.800 -0.074 0.000 0.942 16 D HN 0.752 nan 8.370 nan 0.000 0.467 17 D N -1.262 118.948 120.400 -0.316 0.000 2.317 17 D HA 0.271 4.910 4.640 -0.001 0.000 0.211 17 D C 1.450 177.484 176.300 -0.443 0.000 0.966 17 D CA 0.592 54.325 54.000 -0.446 0.000 0.876 17 D CB -0.586 39.822 40.800 -0.653 0.000 0.927 17 D HN 0.556 nan 8.370 nan 0.000 0.519 18 F N 0.210 120.126 119.950 -0.055 0.000 2.749 18 F HA 0.255 4.781 4.527 -0.002 0.000 0.300 18 F C 2.144 177.940 175.800 -0.006 0.000 1.103 18 F CA -0.221 57.743 58.000 -0.059 0.000 1.342 18 F CB 0.259 39.208 39.000 -0.085 0.000 1.098 18 F HN 0.091 nan 8.300 nan 0.000 0.586 19 E N 0.216 120.493 120.200 0.128 0.000 2.130 19 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 19 E C 1.225 177.872 176.600 0.080 0.000 0.998 19 E CA 1.380 57.836 56.400 0.094 0.000 0.806 19 E CB -0.089 29.641 29.700 0.050 0.000 0.738 19 E HN 0.294 nan 8.360 nan 0.000 0.459 20 Q N -0.293 119.547 119.800 0.067 0.000 2.188 20 Q HA 0.202 4.541 4.340 -0.001 0.000 0.212 20 Q C -0.753 175.293 176.000 0.077 0.000 0.846 20 Q CA -0.068 55.771 55.803 0.061 0.000 0.989 20 Q CB 1.401 30.164 28.738 0.041 0.000 1.114 20 Q HN -0.072 nan 8.270 nan 0.000 0.488 21 S N 0.397 116.161 115.700 0.107 0.000 2.585 21 S HA 0.428 4.897 4.470 -0.001 0.000 0.277 21 S C -0.077 174.583 174.600 0.101 0.000 1.241 21 S CA -0.648 57.623 58.200 0.119 0.000 1.041 21 S CB 0.943 64.249 63.200 0.176 0.000 0.987 21 S HN 0.171 nan 8.310 nan 0.000 0.512 22 R N 2.024 122.575 120.500 0.086 0.000 2.346 22 R HA 0.393 4.732 4.340 -0.001 0.000 0.309 22 R C -0.754 175.579 176.300 0.054 0.000 1.119 22 R CA -0.089 56.056 56.100 0.074 0.000 1.112 22 R CB 0.121 30.461 30.300 0.066 0.000 1.132 22 R HN 0.528 nan 8.270 nan 0.000 0.538 23 I N 3.549 124.138 120.570 0.032 0.000 2.396 23 I HA 0.200 4.369 4.170 -0.001 0.000 0.292 23 I C -0.235 175.837 176.117 -0.075 0.000 0.999 23 I CA -1.037 60.203 61.300 -0.100 0.000 1.310 23 I CB 1.331 39.125 38.000 -0.344 0.000 1.404 23 I HN 0.273 nan 8.210 nan 0.000 0.496 24 L N 7.221 128.374 121.223 -0.116 0.000 2.287 24 L HA 0.525 4.864 4.340 -0.001 0.000 0.287 24 L C -1.273 175.552 176.870 -0.075 0.000 1.022 24 L CA 0.179 55.027 54.840 0.013 0.000 0.814 24 L CB 0.648 42.738 42.059 0.052 0.000 1.217 24 L HN 0.219 nan 8.230 nan 0.000 0.420 25 F N 4.857 124.869 119.950 0.103 0.000 2.408 25 F HA 0.813 5.339 4.527 -0.001 0.000 0.344 25 F C 0.616 176.517 175.800 0.168 0.000 1.112 25 F CA 0.159 58.239 58.000 0.133 0.000 1.096 25 F CB 1.531 40.587 39.000 0.093 0.000 1.129 25 F HN 0.735 nan 8.300 nan 0.000 0.486 26 A N 1.588 124.637 122.820 0.383 0.000 2.588 26 A HA 0.923 5.242 4.320 -0.001 0.000 0.290 26 A C -0.024 177.686 177.584 0.209 0.000 1.136 26 A CA -0.195 52.046 52.037 0.341 0.000 0.681 26 A CB 1.044 20.283 19.000 0.399 0.000 1.282 26 A HN 1.581 nan 8.150 nan 0.000 0.421 27 G N -0.280 108.595 108.800 0.125 0.000 2.445 27 G HA2 0.093 4.052 3.960 -0.001 0.000 0.212 27 G HA3 0.093 4.052 3.960 -0.001 0.000 0.212 27 G C -0.687 174.154 174.900 -0.099 0.000 1.217 27 G CA 0.264 45.191 45.100 -0.287 0.000 1.002 27 G HN 1.244 nan 8.290 nan 0.000 0.574 28 D N 1.791 122.110 120.400 -0.135 0.000 2.470 28 D HA 0.362 5.002 4.640 -0.001 0.000 0.226 28 D C 1.074 177.224 176.300 -0.250 0.000 1.196 28 D CA -0.091 53.876 54.000 -0.056 0.000 0.979 28 D CB -0.574 40.224 40.800 -0.003 0.000 1.059 28 D HN 0.424 nan 8.370 nan 0.000 0.515 29 L N 4.104 125.167 121.223 -0.266 0.000 2.391 29 L HA 0.094 4.433 4.340 -0.001 0.000 0.249 29 L C 1.766 178.060 176.870 -0.960 0.000 1.308 29 L CA -0.356 54.123 54.840 -0.602 0.000 1.209 29 L CB 0.294 42.135 42.059 -0.363 0.000 1.401 29 L HN 0.157 nan 8.230 nan 0.000 0.416 30 Q N 0.957 120.292 119.800 -0.775 0.000 2.226 30 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 30 Q C 0.393 176.087 176.000 -0.509 0.000 0.975 30 Q CA 1.123 56.539 55.803 -0.646 0.000 0.866 30 Q CB 0.085 28.664 28.738 -0.266 0.000 0.915 30 Q HN 0.795 nan 8.270 nan 0.000 0.440 31 D N -1.288 118.839 120.400 -0.456 0.000 2.758 31 D HA 0.060 4.700 4.640 -0.001 0.000 0.262 31 D C -0.052 176.051 176.300 -0.328 0.000 1.113 31 D CA -0.487 53.328 54.000 -0.308 0.000 1.114 31 D CB -0.040 40.645 40.800 -0.193 0.000 1.363 31 D HN -0.152 nan 8.370 nan 0.000 0.617 32 D N -0.402 119.852 120.400 -0.244 0.000 2.463 32 D HA -0.001 4.638 4.640 -0.001 0.000 0.224 32 D C 1.378 177.527 176.300 -0.251 0.000 1.174 32 D CA -0.402 53.448 54.000 -0.251 0.000 0.829 32 D CB 0.021 40.702 40.800 -0.199 0.000 0.993 32 D HN 0.232 nan 8.370 nan 0.000 0.497 33 L N 0.834 121.917 121.223 -0.233 0.000 2.081 33 L HA -0.059 4.280 4.340 -0.001 0.000 0.212 33 L C -0.898 175.711 176.870 -0.436 0.000 1.080 33 L CA 1.896 56.612 54.840 -0.206 0.000 0.754 33 L CB -1.466 40.559 42.059 -0.056 0.000 0.893 33 L HN -0.013 nan 8.230 nan 0.000 0.433 34 P HA -0.112 nan 4.420 nan 0.000 0.219 34 P C 1.368 178.252 177.300 -0.693 0.000 1.146 34 P CA 1.720 64.030 63.100 -1.316 0.000 0.808 34 P CB -0.013 31.078 31.700 -1.015 0.000 0.779 35 A N -0.769 121.810 122.820 -0.402 0.000 2.072 35 A HA 0.091 4.410 4.320 -0.001 0.000 0.216 35 A C 2.302 179.781 177.584 -0.175 0.000 1.156 35 A CA 1.454 53.345 52.037 -0.244 0.000 0.701 35 A CB -0.884 nan 19.000 nan 0.000 0.816 35 A HN 0.182 nan 8.150 nan 0.000 0.458 36 R N -0.738 119.655 120.500 -0.179 0.000 2.250 36 R HA 0.472 4.811 4.340 -0.001 0.000 0.194 36 R C 0.953 177.216 176.300 -0.062 0.000 0.927 36 R CA 0.315 56.352 56.100 -0.104 0.000 1.052 36 R CB -0.789 29.457 30.300 -0.091 0.000 1.055 36 R HN 0.435 nan 8.270 nan 0.000 0.537 37 L N 2.913 124.093 121.223 -0.071 0.000 2.578 37 L HA 0.053 4.392 4.340 -0.001 0.000 0.279 37 L C -1.108 175.797 176.870 0.059 0.000 1.227 37 L CA 0.240 55.092 54.840 0.020 0.000 0.900 37 L CB 0.644 42.752 42.059 0.082 0.000 1.144 37 L HN 0.394 nan 8.230 nan 0.000 0.496 38 D N 4.384 124.829 120.400 0.075 0.000 2.358 38 D HA 0.424 5.063 4.640 -0.001 0.000 0.258 38 D C 0.454 176.824 176.300 0.117 0.000 1.223 38 D CA 0.497 54.544 54.000 0.078 0.000 0.886 38 D CB 1.260 42.099 40.800 0.065 0.000 1.120 38 D HN 0.773 nan 8.370 nan 0.000 0.482 39 T N -1.135 113.484 114.554 0.108 0.000 2.841 39 T HA 0.619 4.968 4.350 -0.001 0.000 0.296 39 T C 0.923 175.679 174.700 0.093 0.000 1.166 39 T CA -0.305 61.871 62.100 0.126 0.000 1.007 39 T CB 1.051 70.016 68.868 0.163 0.000 1.253 39 T HN 0.083 nan 8.240 nan 0.000 0.511 40 A N 0.050 122.924 122.820 0.090 0.000 1.968 40 A HA 0.640 4.959 4.320 -0.001 0.000 0.217 40 A C 1.283 178.909 177.584 0.071 0.000 1.169 40 A CA 1.916 53.995 52.037 0.070 0.000 0.638 40 A CB -0.390 18.650 19.000 0.066 0.000 0.812 40 A HN 2.265 nan 8.150 nan 0.000 0.446 41 A N -1.925 120.947 122.820 0.088 0.000 2.594 41 A HA 0.610 4.929 4.320 -0.001 0.000 0.296 41 A C -0.718 176.943 177.584 0.130 0.000 1.056 41 A CA -0.153 51.938 52.037 0.090 0.000 0.693 41 A CB 0.537 19.583 19.000 0.075 0.000 1.278 41 A HN 0.325 nan 8.150 nan 0.000 0.408 42 S N 1.016 116.804 115.700 0.146 0.000 2.538 42 S HA 0.852 5.321 4.470 -0.001 0.000 0.288 42 S C -0.567 174.155 174.600 0.204 0.000 1.108 42 S CA -0.777 57.569 58.200 0.242 0.000 0.971 42 S CB 1.476 64.830 63.200 0.256 0.000 1.041 42 S HN 0.655 nan 8.310 nan 0.000 0.483 43 R N 0.845 121.510 120.500 0.275 0.000 2.867 43 R HA 0.904 5.243 4.340 -0.001 0.000 0.268 43 R C -1.089 175.390 176.300 0.299 0.000 1.014 43 R CA -0.936 55.296 56.100 0.219 0.000 0.946 43 R CB 1.911 32.310 30.300 0.165 0.000 1.208 43 R HN 0.721 nan 8.270 nan 0.000 0.477 44 A N 0.678 123.640 122.820 0.236 0.000 2.549 44 A HA 0.531 4.850 4.320 -0.001 0.000 0.297 44 A C -1.724 176.017 177.584 0.261 0.000 1.061 44 A CA -0.608 51.582 52.037 0.256 0.000 0.690 44 A CB 1.918 21.017 19.000 0.166 0.000 1.287 44 A HN 0.745 nan 8.150 nan 0.000 0.402 45 H N 0.844 120.020 119.070 0.176 0.000 2.782 45 H HA 0.736 5.291 4.556 -0.001 0.000 0.347 45 H C -1.674 173.751 175.328 0.161 0.000 1.038 45 H CA 0.411 56.549 56.048 0.151 0.000 1.255 45 H CB 2.074 31.894 29.762 0.096 0.000 1.623 45 H HN 0.852 nan 8.280 nan 0.000 0.525 46 T N 2.950 117.246 114.554 -0.431 0.000 2.903 46 T HA 0.223 4.572 4.350 -0.001 0.000 0.299 46 T C 0.067 174.661 174.700 -0.178 0.000 1.093 46 T CA -0.507 61.519 62.100 -0.123 0.000 1.002 46 T CB 1.872 70.807 68.868 0.112 0.000 1.127 46 T HN 0.765 nan 8.240 nan 0.000 0.488 47 Q N 1.159 120.964 119.800 0.008 0.000 2.246 47 Q HA 0.214 4.553 4.340 -0.001 0.000 0.202 47 Q C -0.273 175.902 176.000 0.293 0.000 0.883 47 Q CA -0.069 55.739 55.803 0.008 0.000 0.952 47 Q CB 0.549 29.284 28.738 -0.005 0.000 1.078 47 Q HN 0.412 nan 8.270 nan 0.000 0.493 48 Q N -0.213 119.798 119.800 0.352 0.000 2.341 48 Q HA 0.128 4.467 4.340 -0.001 0.000 0.268 48 Q C 0.012 176.138 176.000 0.209 0.000 1.013 48 Q CA -0.294 55.663 55.803 0.258 0.000 0.798 48 Q CB 1.227 29.838 28.738 -0.211 0.000 1.253 48 Q HN 0.179 nan 8.270 nan 0.000 0.457 49 F N 4.219 124.113 119.950 -0.093 0.000 2.134 49 F HA -0.264 4.262 4.527 -0.002 0.000 0.299 49 F C 2.247 178.036 175.800 -0.018 0.000 1.097 49 F CA 2.245 59.948 58.000 -0.496 0.000 1.264 49 F CB 0.245 38.950 39.000 -0.492 0.000 1.001 49 F HN 0.729 nan 8.300 nan 0.000 0.479 50 H N -1.820 117.201 119.070 -0.082 0.000 2.389 50 H HA -0.114 4.441 4.556 -0.002 0.000 0.299 50 H C 1.996 177.297 175.328 -0.044 0.000 1.081 50 H CA 2.077 58.077 56.048 -0.081 0.000 1.345 50 H CB -1.800 27.962 29.762 -0.001 0.000 1.393 50 H HN 0.490 nan 8.280 nan 0.000 0.520 51 H N -1.030 117.741 119.070 -0.499 0.000 2.389 51 H HA -0.119 4.436 4.556 -0.002 0.000 0.299 51 H C 1.977 177.167 175.328 -0.230 0.000 1.081 51 H CA 0.853 56.660 56.048 -0.401 0.000 1.345 51 H CB -0.166 29.373 29.762 -0.373 0.000 1.393 51 H HN 0.434 nan 8.280 nan 0.000 0.520 52 W N 2.408 123.570 121.300 -0.230 0.000 2.363 52 W HA -0.161 4.498 4.660 -0.002 0.000 0.296 52 W C 2.152 178.465 176.519 -0.344 0.000 1.212 52 W CA 1.208 58.391 57.345 -0.270 0.000 1.260 52 W CB -0.116 29.140 29.460 -0.340 0.000 1.131 52 W HN 0.124 nan 8.180 nan 0.000 0.530 53 Q N -0.208 119.255 119.800 -0.561 0.000 2.045 53 Q HA -0.252 4.087 4.340 -0.001 0.000 0.206 53 Q C 2.178 177.856 176.000 -0.535 0.000 0.991 53 Q CA 2.497 57.879 55.803 -0.701 0.000 0.851 53 Q CB -0.897 27.579 28.738 -0.437 0.000 0.911 53 Q HN 0.228 nan 8.270 nan 0.000 0.418 54 V N 1.183 120.891 119.914 -0.343 0.000 2.295 54 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 54 V C 2.250 178.162 176.094 -0.304 0.000 1.049 54 V CA 1.644 63.781 62.300 -0.271 0.000 1.024 54 V CB -0.500 31.202 31.823 -0.202 0.000 0.648 54 V HN 0.341 nan 8.190 nan 0.000 0.447 55 L N 0.559 121.591 121.223 -0.319 0.000 2.056 55 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 55 L C 2.688 179.363 176.870 -0.326 0.000 1.078 55 L CA 1.788 56.458 54.840 -0.283 0.000 0.749 55 L CB -0.778 41.154 42.059 -0.212 0.000 0.901 55 L HN 0.550 nan 8.230 nan 0.000 0.433 56 S N 0.040 115.417 115.700 -0.539 0.000 2.423 56 S HA -0.176 4.294 4.470 -0.001 0.000 0.231 56 S C 2.441 176.808 174.600 -0.388 0.000 1.014 56 S CA 0.956 58.843 58.200 -0.522 0.000 0.965 56 S CB -0.602 62.009 63.200 -0.982 0.000 0.785 56 S HN 0.420 nan 8.310 nan 0.000 0.495 57 R N 1.216 121.478 120.500 -0.397 0.000 2.091 57 R HA 0.037 4.376 4.340 -0.001 0.000 0.238 57 R C 1.779 177.968 176.300 -0.186 0.000 1.136 57 R CA 1.628 57.566 56.100 -0.269 0.000 0.959 57 R CB -1.304 28.852 30.300 -0.240 0.000 0.856 57 R HN 0.634 nan 8.270 nan 0.000 0.437 61 D N 0.126 120.574 120.400 0.081 0.000 2.378 61 D HA 0.024 4.663 4.640 -0.001 0.000 0.227 61 D C 1.617 177.993 176.300 0.127 0.000 1.012 61 D CA 0.718 54.796 54.000 0.130 0.000 0.905 61 D CB 0.094 40.959 40.800 0.108 0.000 0.895 61 D HN 0.191 nan 8.370 nan 0.000 0.532 62 N N -0.027 118.730 118.700 0.095 0.000 2.494 62 N HA 0.052 4.791 4.740 -0.001 0.000 0.182 62 N C -0.147 175.441 175.510 0.130 0.000 1.076 62 N CA 0.317 53.427 53.050 0.100 0.000 0.908 62 N CB 0.295 38.825 38.487 0.072 0.000 0.967 62 N HN 0.144 nan 8.380 nan 0.000 0.449 63 A N 0.965 123.873 122.820 0.147 0.000 2.303 63 A HA 0.648 4.967 4.320 -0.001 0.000 0.320 63 A C -0.026 177.796 177.584 0.396 0.000 1.192 63 A CA -0.624 51.536 52.037 0.205 0.000 0.821 63 A CB 1.380 20.429 19.000 0.082 0.000 1.188 63 A HN -0.045 nan 8.150 nan 0.000 0.492 64 R N 1.021 121.727 120.500 0.344 0.000 2.807 64 R HA 0.581 4.921 4.340 -0.001 0.000 0.276 64 R C -1.851 174.477 176.300 0.047 0.000 0.979 64 R CA -0.517 55.726 56.100 0.239 0.000 0.928 64 R CB 2.145 32.567 30.300 0.204 0.000 1.191 64 R HN 0.689 nan 8.270 nan 0.000 0.471 65 F N 1.147 120.839 119.950 -0.429 0.000 2.529 65 F HA 0.545 5.071 4.527 -0.001 0.000 0.320 65 F C -0.867 174.757 175.800 -0.292 0.000 1.118 65 F CA -0.168 57.539 58.000 -0.487 0.000 0.915 65 F CB 1.585 40.123 39.000 -0.770 0.000 1.161 65 F HN 0.701 nan 8.300 nan 0.000 0.445 66 S N 5.012 120.146 115.700 -0.942 0.000 2.686 66 S HA 0.216 4.685 4.470 -0.001 0.000 0.273 66 S C -0.539 173.844 174.600 -0.363 0.000 1.060 66 S CA -0.571 57.244 58.200 -0.641 0.000 0.845 66 S CB 0.703 63.816 63.200 -0.146 0.000 1.086 66 S HN 1.034 nan 8.310 nan 0.000 0.461 67 L N 1.610 122.695 121.223 -0.231 0.000 2.017 67 L HA 0.366 4.705 4.340 -0.001 0.000 0.208 67 L C 0.299 177.255 176.870 0.143 0.000 1.073 67 L CA 2.067 56.861 54.840 -0.076 0.000 0.745 67 L CB -0.237 41.796 42.059 -0.044 0.000 0.894 67 L HN 0.680 nan 8.230 nan 0.000 0.432 68 V N 0.969 120.969 119.914 0.145 0.000 2.417 68 V HA 0.651 4.770 4.120 -0.001 0.000 0.291 68 V C 0.351 176.402 176.094 -0.071 0.000 1.024 68 V CA -0.732 61.640 62.300 0.120 0.000 0.861 68 V CB 0.724 32.658 31.823 0.186 0.000 0.985 68 V HN 0.344 nan 8.190 nan 0.000 0.436 69 A N 4.079 126.642 122.820 -0.428 0.000 2.445 69 A HA 0.649 4.968 4.320 -0.001 0.000 0.242 69 A C 0.625 178.050 177.584 -0.266 0.000 1.075 69 A CA 0.296 51.932 52.037 -0.667 0.000 0.777 69 A CB 0.294 18.760 19.000 -0.890 0.000 1.013 69 A HN 1.033 nan 8.150 nan 0.000 0.493 70 T N -1.889 112.571 114.554 -0.156 0.000 2.940 70 T HA 0.629 4.978 4.350 -0.001 0.000 0.288 70 T C 1.163 175.827 174.700 -0.060 0.000 1.045 70 T CA -0.063 61.995 62.100 -0.070 0.000 1.018 70 T CB 1.379 70.237 68.868 -0.016 0.000 1.151 70 T HN 1.321 nan 8.240 nan 0.000 0.529 71 A N 0.532 123.331 122.820 -0.035 0.000 1.917 71 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 71 A C 1.937 179.517 177.584 -0.007 0.000 1.182 71 A CA 2.478 54.501 52.037 -0.024 0.000 0.633 71 A CB -1.451 17.542 19.000 -0.011 0.000 0.819 71 A HN 1.026 nan 8.150 nan 0.000 0.448 72 D N -0.473 119.930 120.400 0.005 0.000 2.144 72 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 72 D C 1.214 177.535 176.300 0.036 0.000 0.978 72 D CA 1.399 55.413 54.000 0.023 0.000 0.833 72 D CB -0.171 40.648 40.800 0.030 0.000 0.961 72 D HN 0.372 nan 8.370 nan 0.000 0.470 73 D N -0.533 119.887 120.400 0.033 0.000 2.218 73 D HA -0.090 4.549 4.640 -0.001 0.000 0.204 73 D C 1.763 178.096 176.300 0.056 0.000 0.976 73 D CA 0.575 54.614 54.000 0.065 0.000 0.853 73 D CB 0.165 40.998 40.800 0.055 0.000 0.939 73 D HN 0.206 nan 8.370 nan 0.000 0.481 74 V N 0.500 120.423 119.914 0.015 0.000 3.660 74 V HA 0.200 4.319 4.120 -0.001 0.000 0.276 74 V C 0.996 177.102 176.094 0.020 0.000 1.317 74 V CA 0.056 62.362 62.300 0.011 0.000 1.097 74 V CB -0.087 31.715 31.823 -0.035 0.000 0.863 74 V HN 0.093 nan 8.190 nan 0.000 0.438 75 A N 0.261 123.096 122.820 0.025 0.000 2.520 75 A HA 0.180 4.499 4.320 -0.001 0.000 0.235 75 A C 0.740 178.346 177.584 0.036 0.000 1.065 75 A CA 0.575 52.627 52.037 0.027 0.000 0.764 75 A CB -0.475 18.542 19.000 0.027 0.000 1.002 75 A HN 0.655 nan 8.150 nan 0.000 0.502 76 D N -1.397 119.022 120.400 0.032 0.000 2.772 76 D HA -0.157 4.482 4.640 -0.001 0.000 0.233 76 D C -0.717 175.610 176.300 0.044 0.000 1.143 76 D CA 1.345 55.367 54.000 0.038 0.000 0.700 76 D CB -1.600 39.224 40.800 0.040 0.000 1.076 76 D HN 0.617 nan 8.370 nan 0.000 0.430 77 C N 0.527 119.852 119.300 0.040 0.000 2.369 77 C HA 0.443 4.902 4.460 -0.001 0.000 0.322 77 C C 0.902 175.917 174.990 0.042 0.000 1.258 77 C CA -0.617 58.427 59.018 0.043 0.000 1.487 77 C CB 1.311 29.075 27.740 0.040 0.000 2.165 77 C HN 0.410 nan 8.230 nan 0.000 0.483 78 D N 0.274 120.708 120.400 0.056 0.000 2.398 78 D HA 0.129 4.768 4.640 -0.001 0.000 0.210 78 D C 0.092 176.450 176.300 0.097 0.000 1.094 78 D CA 0.116 54.156 54.000 0.067 0.000 0.839 78 D CB 0.249 41.093 40.800 0.074 0.000 0.963 78 D HN 0.457 nan 8.370 nan 0.000 0.506 79 T N 0.332 114.940 114.554 0.090 0.000 2.993 79 T HA 0.453 4.802 4.350 -0.001 0.000 0.312 79 T C -1.627 173.111 174.700 0.064 0.000 1.115 79 T CA -0.761 61.423 62.100 0.140 0.000 1.027 79 T CB 2.069 71.053 68.868 0.193 0.000 1.116 79 T HN 0.094 nan 8.240 nan 0.000 0.464 80 L N 3.577 124.866 121.223 0.109 0.000 2.341 80 L HA 0.751 5.090 4.340 -0.001 0.000 0.278 80 L C -1.432 175.503 176.870 0.108 0.000 1.005 80 L CA -0.552 54.323 54.840 0.058 0.000 0.818 80 L CB 0.877 42.976 42.059 0.067 0.000 1.259 80 L HN 0.698 nan 8.230 nan 0.000 0.418 81 I N 5.778 126.312 120.570 -0.061 0.000 2.390 81 I HA 0.251 4.420 4.170 -0.001 0.000 0.283 81 I C -1.513 174.681 176.117 0.129 0.000 1.016 81 I CA -0.643 60.617 61.300 -0.067 0.000 1.151 81 I CB 1.265 38.969 38.000 -0.494 0.000 1.293 81 I HN 0.606 nan 8.210 nan 0.000 0.458 82 Y N 7.227 127.585 120.300 0.097 0.000 2.328 82 Y HA 0.404 4.953 4.550 -0.001 0.000 0.337 82 Y C -1.132 174.900 175.900 0.219 0.000 0.966 82 Y CA -0.766 57.448 58.100 0.190 0.000 1.136 82 Y CB 0.909 39.468 38.460 0.165 0.000 1.170 82 Y HN 0.339 nan 8.280 nan 0.000 0.470 83 Y N 6.071 126.129 120.300 -0.403 0.000 2.452 83 Y HA 0.048 4.597 4.550 -0.001 0.000 0.348 83 Y C 0.147 175.790 175.900 -0.429 0.000 0.985 83 Y CA -0.552 57.404 58.100 -0.241 0.000 1.214 83 Y CB 0.469 38.844 38.460 -0.142 0.000 1.136 83 Y HN 0.646 nan 8.280 nan 0.000 0.523 84 W N 8.623 129.852 121.300 -0.118 0.000 2.322 84 W HA 0.065 4.723 4.660 -0.002 0.000 0.328 84 W C -2.445 174.099 176.519 0.041 0.000 1.395 84 W CA -1.480 55.875 57.345 0.017 0.000 1.267 84 W CB 0.878 30.428 29.460 0.150 0.000 1.259 84 W HN 0.404 nan 8.180 nan 0.000 0.560 85 P HA 0.062 nan 4.420 nan 0.000 0.277 85 P C 0.431 177.678 177.300 -0.088 0.000 1.271 85 P CA -0.023 62.975 63.100 -0.171 0.000 0.795 85 P CB 1.137 32.715 31.700 -0.203 0.000 1.101 86 K N 0.101 120.517 120.400 0.026 0.000 2.148 86 K HA -0.026 4.293 4.320 -0.001 0.000 0.204 86 K C 0.320 176.971 176.600 0.085 0.000 1.050 86 K CA 1.206 57.554 56.287 0.101 0.000 0.942 86 K CB -0.637 31.921 32.500 0.096 0.000 0.724 86 K HN 0.530 nan 8.250 nan 0.000 0.446 87 N N 0.807 119.509 118.700 0.005 0.000 2.372 87 N HA 0.116 4.855 4.740 -0.001 0.000 0.291 87 N C 0.437 175.923 175.510 -0.040 0.000 1.024 87 N CA -0.340 52.720 53.050 0.017 0.000 0.873 87 N CB 2.141 40.637 38.487 0.014 0.000 1.206 87 N HN -0.157 nan 8.380 nan 0.000 0.486 88 K N 2.242 122.670 120.400 0.046 0.000 2.020 88 K HA -0.111 4.208 4.320 -0.001 0.000 0.212 88 K C -0.877 175.737 176.600 0.024 0.000 1.050 88 K CA 1.646 57.968 56.287 0.059 0.000 0.929 88 K CB -0.523 32.081 32.500 0.175 0.000 0.714 88 K HN 0.392 nan 8.250 nan 0.000 0.443 89 P HA -0.181 nan 4.420 nan 0.000 0.218 89 P C 0.786 178.134 177.300 0.080 0.000 1.148 89 P CA 1.241 64.402 63.100 0.103 0.000 0.822 89 P CB 0.041 31.799 31.700 0.097 0.000 0.784 90 E N -0.259 119.937 120.200 -0.006 0.000 2.072 90 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 90 E C 1.938 178.518 176.600 -0.034 0.000 0.985 90 E CA 1.171 57.549 56.400 -0.036 0.000 0.801 90 E CB -0.482 29.174 29.700 -0.073 0.000 0.750 90 E HN 0.067 nan 8.360 nan 0.000 0.452 91 A N 0.990 123.705 122.820 -0.175 0.000 1.933 91 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 91 A C 2.081 179.563 177.584 -0.169 0.000 1.175 91 A CA 1.524 53.382 52.037 -0.297 0.000 0.628 91 A CB -0.466 17.916 19.000 -1.030 0.000 0.814 91 A HN 0.345 nan 8.150 nan 0.000 0.444 92 Q N -1.650 118.127 119.800 -0.039 0.000 2.020 92 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 92 Q C 2.015 178.018 176.000 0.004 0.000 0.982 92 Q CA 1.571 57.410 55.803 0.059 0.000 0.838 92 Q CB -0.442 28.417 28.738 0.202 0.000 0.899 92 Q HN 0.688 nan 8.270 nan 0.000 0.423 93 F N 2.181 122.041 119.950 -0.150 0.000 2.065 93 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 93 F C 2.324 177.863 175.800 -0.436 0.000 1.112 93 F CA 1.925 59.666 58.000 -0.432 0.000 1.212 93 F CB -0.143 38.632 39.000 -0.375 0.000 0.975 93 F HN 0.043 nan 8.300 nan 0.000 0.476 94 Q N -0.076 119.713 119.800 -0.020 0.000 2.050 94 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 94 Q C 0.916 176.671 176.000 -0.408 0.000 0.980 94 Q CA 0.561 56.283 55.803 -0.136 0.000 0.840 94 Q CB -0.279 28.523 28.738 0.107 0.000 0.898 94 Q HN 0.248 nan 8.270 nan 0.000 0.424 98 L N 1.603 122.470 121.223 -0.594 0.000 2.017 98 L HA 0.138 4.477 4.340 -0.001 0.000 0.208 98 L C 2.045 178.740 176.870 -0.291 0.000 1.073 98 L CA 1.299 55.919 54.840 -0.368 0.000 0.745 98 L CB -1.165 40.731 42.059 -0.271 0.000 0.894 98 L HN 0.319 nan 8.230 nan 0.000 0.432 99 L N -0.490 120.546 121.223 -0.312 0.000 2.201 99 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 99 L C 2.647 179.379 176.870 -0.230 0.000 1.105 99 L CA 1.656 56.349 54.840 -0.246 0.000 0.775 99 L CB -1.332 40.566 42.059 -0.268 0.000 0.913 99 L HN 0.463 nan 8.230 nan 0.000 0.440 100 S N -1.946 113.593 115.700 -0.268 0.000 2.515 100 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 100 S C 1.673 176.196 174.600 -0.129 0.000 0.987 100 S CA 0.672 58.762 58.200 -0.184 0.000 0.936 100 S CB -0.200 62.921 63.200 -0.133 0.000 0.766 100 S HN 0.448 nan 8.310 nan 0.000 0.528 101 L N -0.382 120.752 121.223 -0.148 0.000 2.609 101 L HA 0.461 4.800 4.340 -0.001 0.000 0.230 101 L C 0.422 177.246 176.870 -0.077 0.000 1.064 101 L CA -0.132 54.647 54.840 -0.103 0.000 0.873 101 L CB -0.039 41.948 42.059 -0.119 0.000 1.139 101 L HN 0.178 nan 8.230 nan 0.000 0.490 102 L N 1.166 122.337 121.223 -0.087 0.000 2.439 102 L HA 0.207 4.546 4.340 -0.001 0.000 0.269 102 L C -2.025 174.820 176.870 -0.042 0.000 1.179 102 L CA -1.711 53.095 54.840 -0.056 0.000 0.828 102 L CB 0.100 42.125 42.059 -0.057 0.000 1.106 102 L HN -0.241 nan 8.230 nan 0.000 0.467 103 P HA 0.010 nan 4.420 nan 0.000 0.269 103 P C -0.622 176.670 177.300 -0.013 0.000 1.215 103 P CA -0.338 62.754 63.100 -0.013 0.000 0.780 103 P CB 0.483 32.182 31.700 -0.000 0.000 0.898 104 V N 2.280 122.189 119.914 -0.009 0.000 2.655 104 V HA 0.305 4.425 4.120 -0.001 0.000 0.300 104 V C 1.600 177.692 176.094 -0.003 0.000 1.044 104 V CA 1.993 64.288 62.300 -0.008 0.000 1.095 104 V CB -0.148 31.674 31.823 -0.002 0.000 0.952 104 V HN 1.031 nan 8.190 nan 0.000 0.485 105 G N 3.557 112.352 108.800 -0.008 0.000 2.213 105 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.226 105 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.226 105 G C 0.358 175.264 174.900 0.010 0.000 0.992 105 G CA 0.029 45.130 45.100 0.002 0.000 0.632 105 G HN 0.751 nan 8.290 nan 0.000 0.511 106 T N 2.509 117.065 114.554 0.003 0.000 2.928 106 T HA 0.412 4.761 4.350 -0.001 0.000 0.305 106 T C -0.008 174.699 174.700 0.011 0.000 1.035 106 T CA 0.269 62.381 62.100 0.020 0.000 1.145 106 T CB 0.992 69.864 68.868 0.008 0.000 0.963 106 T HN 0.231 nan 8.240 nan 0.000 0.545 107 D N 2.260 122.711 120.400 0.085 0.000 2.350 107 D HA 0.267 4.906 4.640 -0.001 0.000 0.249 107 D C -0.011 176.318 176.300 0.048 0.000 1.119 107 D CA -0.179 53.876 54.000 0.091 0.000 0.886 107 D CB 0.567 41.615 40.800 0.414 0.000 1.195 107 D HN 0.207 nan 8.370 nan 0.000 0.437 108 I N 2.514 122.960 120.570 -0.206 0.000 2.433 108 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 108 I C -0.472 175.546 176.117 -0.166 0.000 1.001 108 I CA -0.630 60.611 61.300 -0.098 0.000 1.119 108 I CB 0.666 38.577 38.000 -0.148 0.000 1.289 108 I HN 0.150 nan 8.210 nan 0.000 0.438 109 F N 4.870 124.901 119.950 0.134 0.000 2.507 109 F HA 0.601 5.128 4.527 -0.001 0.000 0.325 109 F C 0.009 175.910 175.800 0.169 0.000 1.116 109 F CA -0.829 57.288 58.000 0.195 0.000 0.930 109 F CB 2.177 41.300 39.000 0.204 0.000 1.146 109 F HN -0.004 nan 8.300 nan 0.000 0.447 110 V N 4.254 124.385 119.914 0.362 0.000 2.483 110 V HA 0.593 4.712 4.120 -0.001 0.000 0.297 110 V C -1.116 175.164 176.094 0.310 0.000 1.027 110 V CA -0.825 61.694 62.300 0.366 0.000 0.855 110 V CB 2.008 34.045 31.823 0.358 0.000 0.995 110 V HN 0.545 nan 8.190 nan 0.000 0.424 111 V N 4.488 124.515 119.914 0.189 0.000 2.656 111 V HA 1.058 5.177 4.120 -0.001 0.000 0.307 111 V C 0.130 176.309 176.094 0.140 0.000 1.051 111 V CA 0.722 63.075 62.300 0.088 0.000 0.893 111 V CB 1.634 33.393 31.823 -0.106 0.000 0.999 111 V HN 1.132 nan 8.190 nan 0.000 0.426 112 G N 3.495 112.385 108.800 0.150 0.000 2.489 112 G HA2 0.630 4.589 3.960 -0.001 0.000 0.305 112 G HA3 0.630 4.589 3.960 -0.001 0.000 0.305 112 G C -0.966 174.012 174.900 0.131 0.000 1.311 112 G CA 0.181 45.400 45.100 0.198 0.000 0.813 112 G HN 1.130 nan 8.290 nan 0.000 0.480 113 E N -0.054 120.236 120.200 0.151 0.000 2.166 113 E HA 0.511 4.860 4.350 -0.001 0.000 0.275 113 E C 0.886 177.533 176.600 0.078 0.000 0.941 113 E CA -0.585 55.881 56.400 0.110 0.000 0.784 113 E CB 0.864 30.640 29.700 0.128 0.000 1.115 113 E HN 0.434 nan 8.360 nan 0.000 0.399 114 N N 1.074 119.804 118.700 0.051 0.000 2.137 114 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 114 N C 2.176 177.717 175.510 0.052 0.000 1.017 114 N CA 1.897 54.967 53.050 0.033 0.000 0.859 114 N CB -0.239 38.267 38.487 0.031 0.000 1.002 114 N HN 0.711 nan 8.380 nan 0.000 0.428 115 R N 0.772 121.315 120.500 0.071 0.000 2.193 115 R HA 0.120 4.459 4.340 -0.001 0.000 0.229 115 R C 2.095 178.465 176.300 0.118 0.000 1.110 115 R CA 1.404 57.554 56.100 0.083 0.000 0.988 115 R CB -1.170 29.177 30.300 0.079 0.000 0.871 115 R HN 0.220 nan 8.270 nan 0.000 0.458 116 S N -0.690 115.105 115.700 0.158 0.000 2.634 116 S HA 0.382 4.851 4.470 -0.001 0.000 0.221 116 S C 1.339 176.148 174.600 0.350 0.000 0.952 116 S CA 0.265 58.617 58.200 0.253 0.000 0.930 116 S CB 0.389 63.785 63.200 0.327 0.000 0.780 116 S HN 1.183 nan 8.310 nan 0.000 0.498 117 G N 0.911 109.820 108.800 0.182 0.000 2.147 117 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.244 117 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.244 117 G C 0.803 175.560 174.900 -0.238 0.000 1.005 117 G CA 0.383 45.555 45.100 0.121 0.000 0.713 117 G HN 0.464 nan 8.290 nan 0.000 0.515 118 V N 0.133 119.723 119.914 -0.540 0.000 2.660 118 V HA -0.174 3.945 4.120 -0.001 0.000 0.257 118 V C 2.780 178.398 176.094 -0.794 0.000 1.088 118 V CA 2.996 64.591 62.300 -1.174 0.000 1.106 118 V CB -0.377 31.161 31.823 -0.475 0.000 0.686 118 V HN 0.631 nan 8.190 nan 0.000 0.481 119 R N -0.475 119.804 120.500 -0.368 0.000 2.152 119 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 119 R C 2.394 178.487 176.300 -0.346 0.000 1.117 119 R CA 1.426 57.376 56.100 -0.251 0.000 0.981 119 R CB -0.372 29.884 30.300 -0.073 0.000 0.870 119 R HN 0.497 nan 8.270 nan 0.000 0.451 120 S N 0.663 116.162 115.700 -0.335 0.000 2.469 120 S HA -0.133 4.336 4.470 -0.001 0.000 0.238 120 S C 1.929 176.404 174.600 -0.210 0.000 0.998 120 S CA 0.965 59.066 58.200 -0.165 0.000 0.957 120 S CB -0.033 63.215 63.200 0.080 0.000 0.764 120 S HN 0.468 nan 8.310 nan 0.000 0.514 121 A N 1.535 124.019 122.820 -0.561 0.000 1.908 121 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 121 A C 2.018 179.443 177.584 -0.265 0.000 1.181 121 A CA 1.586 53.404 52.037 -0.365 0.000 0.627 121 A CB -0.559 18.099 19.000 -0.570 0.000 0.818 121 A HN 0.543 nan 8.150 nan 0.000 0.445 122 E N -0.173 119.791 120.200 -0.394 0.000 2.033 122 E HA -0.235 4.114 4.350 -0.001 0.000 0.199 122 E C 1.461 177.983 176.600 -0.129 0.000 1.011 122 E CA 1.254 57.499 56.400 -0.258 0.000 0.815 122 E CB -0.105 29.459 29.700 -0.226 0.000 0.755 122 E HN 0.780 nan 8.360 nan 0.000 0.451 126 A N -0.235 122.527 122.820 -0.097 0.000 1.927 126 A HA -0.290 4.029 4.320 -0.001 0.000 0.220 126 A C 1.823 179.284 177.584 -0.205 0.000 1.185 126 A CA 2.657 54.615 52.037 -0.131 0.000 0.639 126 A CB -0.382 18.550 19.000 -0.113 0.000 0.820 126 A HN 0.437 nan 8.150 nan 0.000 0.451 127 D N -3.434 116.735 120.400 -0.385 0.000 2.339 127 D HA 0.120 4.760 4.640 -0.001 0.000 0.217 127 D C 0.930 176.862 176.300 -0.614 0.000 1.050 127 D CA 0.487 54.168 54.000 -0.532 0.000 0.856 127 D CB 0.095 40.495 40.800 -0.666 0.000 0.922 127 D HN 0.550 nan 8.370 nan 0.000 0.518 128 Y N -0.456 119.815 120.300 -0.049 0.000 2.673 128 Y HA 0.538 5.088 4.550 -0.000 0.000 0.278 128 Y C 0.660 176.514 175.900 -0.077 0.000 1.127 128 Y CA -0.236 57.830 58.100 -0.057 0.000 1.261 128 Y CB 0.434 38.860 38.460 -0.057 0.000 1.412 128 Y HN -0.051 nan 8.280 nan 0.000 0.496 129 A N 0.700 123.552 122.820 0.052 0.000 3.007 129 A HA 0.546 4.865 4.320 -0.001 0.000 0.314 129 A C -2.945 174.581 177.584 -0.096 0.000 1.153 129 A CA -1.374 50.635 52.037 -0.047 0.000 0.780 129 A CB -0.071 18.891 19.000 -0.064 0.000 1.258 129 A HN -0.113 nan 8.150 nan 0.000 0.460 130 P HA 0.101 nan 4.420 nan 0.000 0.256 130 P C -0.442 176.782 177.300 -0.126 0.000 1.173 130 P CA 0.402 63.441 63.100 -0.102 0.000 0.768 130 P CB 0.279 31.927 31.700 -0.086 0.000 0.758 131 L N 4.976 126.139 121.223 -0.099 0.000 2.325 131 L HA 0.373 4.712 4.340 -0.001 0.000 0.279 131 L C 0.445 177.340 176.870 0.041 0.000 1.054 131 L CA -0.028 54.772 54.840 -0.065 0.000 0.804 131 L CB 0.676 42.680 42.059 -0.093 0.000 1.200 131 L HN 0.307 nan 8.230 nan 0.000 0.436 132 N N 1.816 120.581 118.700 0.109 0.000 2.296 132 N HA 0.316 5.055 4.740 -0.001 0.000 0.294 132 N C -1.004 174.610 175.510 0.175 0.000 1.033 132 N CA -0.848 52.289 53.050 0.145 0.000 0.839 132 N CB 2.010 40.555 38.487 0.097 0.000 1.395 132 N HN 0.401 nan 8.380 nan 0.000 0.479 133 K N 1.702 122.164 120.400 0.103 0.000 2.412 133 K HA 0.180 4.500 4.320 -0.001 0.000 0.281 133 K C -0.869 175.647 176.600 -0.140 0.000 1.027 133 K CA -0.119 56.035 56.287 -0.221 0.000 0.989 133 K CB 0.483 32.844 32.500 -0.232 0.000 0.935 133 K HN 0.229 nan 8.250 nan 0.000 0.475 134 V N 4.537 124.339 119.914 -0.187 0.000 2.427 134 V HA 0.053 4.172 4.120 -0.001 0.000 0.286 134 V C -0.406 175.647 176.094 -0.068 0.000 1.034 134 V CA -0.974 61.279 62.300 -0.079 0.000 0.893 134 V CB 1.467 33.247 31.823 -0.072 0.000 0.982 134 V HN 0.826 nan 8.190 nan 0.000 0.452 135 D N 3.551 123.943 120.400 -0.014 0.000 2.586 135 D HA 0.212 4.851 4.640 -0.001 0.000 0.234 135 D C 0.443 176.758 176.300 0.026 0.000 1.132 135 D CA 0.615 54.611 54.000 -0.005 0.000 0.860 135 D CB 0.809 41.614 40.800 0.009 0.000 1.159 135 D HN 0.799 nan 8.370 nan 0.000 0.490 136 S N 0.170 115.869 115.700 -0.001 0.000 2.794 136 S HA 0.747 5.216 4.470 -0.001 0.000 0.299 136 S C -0.436 174.171 174.600 0.010 0.000 1.179 136 S CA -0.921 57.294 58.200 0.024 0.000 0.838 136 S CB 1.209 64.413 63.200 0.007 0.000 1.206 136 S HN 0.483 nan 8.310 nan 0.000 0.523 137 A N 1.067 123.899 122.820 0.020 0.000 2.507 137 A HA 0.321 4.640 4.320 -0.001 0.000 0.235 137 A C 1.716 179.305 177.584 0.009 0.000 1.070 137 A CA 0.291 52.337 52.037 0.016 0.000 0.768 137 A CB -0.240 18.774 19.000 0.024 0.000 1.011 137 A HN 1.029 nan 8.150 nan 0.000 0.502 138 R N 1.009 121.514 120.500 0.009 0.000 2.117 138 R HA -0.176 4.163 4.340 -0.001 0.000 0.243 138 R C 1.158 177.465 176.300 0.011 0.000 1.143 138 R CA 1.930 58.034 56.100 0.007 0.000 0.968 138 R CB -0.244 30.061 30.300 0.009 0.000 0.863 138 R HN 0.752 nan 8.270 nan 0.000 0.444 139 R N -0.033 120.479 120.500 0.019 0.000 2.317 139 R HA 0.200 4.539 4.340 -0.001 0.000 0.208 139 R C -0.003 176.317 176.300 0.032 0.000 0.914 139 R CA -0.072 56.045 56.100 0.027 0.000 1.060 139 R CB 0.423 30.744 30.300 0.035 0.000 1.015 139 R HN 0.160 nan 8.270 nan 0.000 0.498 140 C N 0.351 119.665 119.300 0.024 0.000 2.366 140 C HA 0.667 5.126 4.460 -0.001 0.000 0.345 140 C C 0.833 175.817 174.990 -0.011 0.000 1.209 140 C CA -0.913 58.120 59.018 0.025 0.000 2.050 140 C CB 1.353 29.112 27.740 0.032 0.000 2.359 140 C HN 0.415 nan 8.230 nan 0.000 0.527 141 G N 2.269 111.066 108.800 -0.005 0.000 2.487 141 G HA2 0.590 4.549 3.960 -0.001 0.000 0.314 141 G HA3 0.590 4.549 3.960 -0.001 0.000 0.314 141 G C -1.308 173.520 174.900 -0.119 0.000 1.267 141 G CA -0.218 44.827 45.100 -0.091 0.000 0.937 141 G HN 0.750 nan 8.290 nan 0.000 0.481 142 L N 2.836 123.865 121.223 -0.324 0.000 2.349 142 L HA 0.651 4.990 4.340 -0.001 0.000 0.278 142 L C -1.420 175.223 176.870 -0.378 0.000 0.996 142 L CA -0.926 53.813 54.840 -0.168 0.000 0.825 142 L CB 1.560 43.570 42.059 -0.082 0.000 1.243 142 L HN 0.534 nan 8.230 nan 0.000 0.412 143 Y N 4.216 124.557 120.300 0.069 0.000 2.499 143 Y HA 0.507 5.056 4.550 -0.001 0.000 0.347 143 Y C -0.613 175.316 175.900 0.049 0.000 0.987 143 Y CA -0.650 57.476 58.100 0.043 0.000 1.044 143 Y CB 2.309 40.764 38.460 -0.008 0.000 1.245 143 Y HN 0.473 nan 8.280 nan 0.000 0.461 144 F N 0.913 120.842 119.950 -0.035 0.000 2.576 144 F HA 0.917 5.443 4.527 -0.001 0.000 0.313 144 F C -0.401 175.272 175.800 -0.211 0.000 1.078 144 F CA -0.667 57.141 58.000 -0.320 0.000 0.921 144 F CB 2.197 40.910 39.000 -0.479 0.000 1.232 144 F HN 0.585 nan 8.300 nan 0.000 0.459 145 G N 3.900 111.701 108.800 -1.665 0.000 2.489 145 G HA2 0.446 4.406 3.960 -0.001 0.000 0.291 145 G HA3 0.446 4.406 3.960 -0.001 0.000 0.291 145 G C -2.149 172.141 174.900 -1.017 0.000 1.487 145 G CA -1.219 43.176 45.100 -1.174 0.000 0.795 145 G HN 0.741 nan 8.290 nan 0.000 0.513 146 R N 0.179 120.339 120.500 -0.567 0.000 2.604 146 R HA 0.443 4.783 4.340 -0.001 0.000 0.287 146 R C -0.290 175.902 176.300 -0.180 0.000 0.970 146 R CA -0.992 54.920 56.100 -0.313 0.000 0.946 146 R CB 2.099 32.298 30.300 -0.168 0.000 1.127 146 R HN 0.362 nan 8.270 nan 0.000 0.473 147 L N 4.136 125.289 121.223 -0.117 0.000 2.530 147 L HA -0.003 4.336 4.340 -0.001 0.000 0.273 147 L C 0.626 177.475 176.870 -0.035 0.000 1.141 147 L CA 0.951 55.753 54.840 -0.063 0.000 0.905 147 L CB 0.495 42.523 42.059 -0.051 0.000 1.202 147 L HN 0.766 nan 8.230 nan 0.000 0.473 148 E N 4.130 124.320 120.200 -0.017 0.000 2.162 148 E HA 0.056 4.405 4.350 -0.001 0.000 0.193 148 E C 0.195 176.808 176.600 0.021 0.000 0.953 148 E CA 0.449 56.845 56.400 -0.007 0.000 0.849 148 E CB 0.803 30.492 29.700 -0.017 0.000 0.810 148 E HN 0.457 nan 8.360 nan 0.000 0.470 149 K N 1.380 121.819 120.400 0.065 0.000 2.507 149 K HA 0.202 4.521 4.320 -0.001 0.000 0.251 149 K C -0.979 175.703 176.600 0.137 0.000 0.943 149 K CA -0.261 56.088 56.287 0.103 0.000 0.794 149 K CB 1.481 34.057 32.500 0.126 0.000 1.188 149 K HN -0.171 nan 8.250 nan 0.000 0.428 150 Q N 4.952 124.776 119.800 0.040 0.000 2.313 150 Q HA 0.168 4.507 4.340 -0.001 0.000 0.266 150 Q C -2.001 173.932 176.000 -0.112 0.000 0.989 150 Q CA -1.605 54.164 55.803 -0.056 0.000 0.890 150 Q CB 0.657 29.360 28.738 -0.058 0.000 1.200 150 Q HN 0.433 nan 8.270 nan 0.000 0.396 151 P HA 0.132 nan 4.420 nan 0.000 0.277 151 P C -0.766 176.431 177.300 -0.171 0.000 1.271 151 P CA -0.403 62.396 63.100 -0.501 0.000 0.795 151 P CB 0.815 31.846 31.700 -1.115 0.000 1.101 152 V N 1.219 121.098 119.914 -0.059 0.000 2.398 152 V HA 0.348 4.467 4.120 -0.001 0.000 0.286 152 V C -0.269 175.873 176.094 0.079 0.000 1.026 152 V CA -0.319 61.988 62.300 0.012 0.000 0.868 152 V CB 0.560 32.396 31.823 0.022 0.000 0.982 152 V HN 0.458 nan 8.190 nan 0.000 0.443 153 F N 4.552 124.448 119.950 -0.090 0.000 2.507 153 F HA 0.700 5.226 4.527 -0.002 0.000 0.325 153 F C -0.600 175.182 175.800 -0.031 0.000 1.116 153 F CA -0.633 57.320 58.000 -0.077 0.000 0.930 153 F CB 1.777 40.654 39.000 -0.204 0.000 1.146 153 F HN 0.504 nan 8.300 nan 0.000 0.447 154 D N 4.792 124.748 120.400 -0.740 0.000 2.346 154 D HA 0.344 4.983 4.640 -0.001 0.000 0.255 154 D C 0.660 176.573 176.300 -0.646 0.000 1.276 154 D CA 0.106 53.764 54.000 -0.569 0.000 0.941 154 D CB 1.490 42.163 40.800 -0.211 0.000 1.199 154 D HN 0.713 nan 8.370 nan 0.000 0.537 155 A N 3.196 125.444 122.820 -0.954 0.000 1.971 155 A HA -0.274 4.045 4.320 -0.001 0.000 0.222 155 A C 1.840 179.580 177.584 0.260 0.000 1.182 155 A CA 2.044 53.878 52.037 -0.339 0.000 0.649 155 A CB -0.393 18.633 19.000 0.042 0.000 0.818 155 A HN 0.535 nan 8.150 nan 0.000 0.458 156 E N 0.313 120.634 120.200 0.202 0.000 2.204 156 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 156 E C 1.716 178.488 176.600 0.286 0.000 0.990 156 E CA 1.606 58.214 56.400 0.346 0.000 0.821 156 E CB -0.303 29.476 29.700 0.132 0.000 0.750 156 E HN 0.678 nan 8.360 nan 0.000 0.477 157 K N -1.010 119.461 120.400 0.119 0.000 2.432 157 K HA -0.024 4.295 4.320 -0.001 0.000 0.196 157 K C 0.919 177.437 176.600 -0.137 0.000 1.038 157 K CA 0.455 56.711 56.287 -0.051 0.000 0.986 157 K CB -0.018 32.350 32.500 -0.220 0.000 0.782 157 K HN 0.178 nan 8.250 nan 0.000 0.485 158 F N -0.847 119.171 119.950 0.113 0.000 2.776 158 F HA 0.112 4.638 4.527 -0.001 0.000 0.300 158 F C 0.423 176.279 175.800 0.093 0.000 1.116 158 F CA -0.531 57.552 58.000 0.139 0.000 1.375 158 F CB 0.006 39.194 39.000 0.314 0.000 1.109 158 F HN -0.040 nan 8.300 nan 0.000 0.585 159 W N 1.196 122.616 121.300 0.201 0.000 2.210 159 W HA 0.423 5.082 4.660 -0.002 0.000 0.330 159 W C 0.861 177.428 176.519 0.080 0.000 1.334 159 W CA -0.072 57.346 57.345 0.121 0.000 1.227 159 W CB 0.343 29.849 29.460 0.077 0.000 1.178 159 W HN -0.076 nan 8.180 nan 0.000 0.560 160 G N 1.823 110.824 108.800 0.335 0.000 2.454 160 G HA2 0.620 4.579 3.960 -0.001 0.000 0.329 160 G HA3 0.620 4.579 3.960 -0.001 0.000 0.329 160 G C -1.693 173.375 174.900 0.280 0.000 1.177 160 G CA -0.620 44.630 45.100 0.249 0.000 0.951 160 G HN 0.417 nan 8.290 nan 0.000 0.485 161 E N -0.541 119.799 120.200 0.234 0.000 2.321 161 E HA 0.514 4.863 4.350 -0.001 0.000 0.281 161 E C -1.851 174.887 176.600 0.232 0.000 0.910 161 E CA -0.830 55.674 56.400 0.174 0.000 0.770 161 E CB 1.912 31.668 29.700 0.093 0.000 1.225 161 E HN 0.666 nan 8.360 nan 0.000 0.417 162 Y N 0.254 120.579 120.300 0.041 0.000 2.670 162 Y HA 0.682 5.232 4.550 -0.001 0.000 0.334 162 Y C -1.380 174.530 175.900 0.018 0.000 1.185 162 Y CA -1.050 57.065 58.100 0.025 0.000 1.053 162 Y CB 1.541 40.015 38.460 0.024 0.000 1.298 162 Y HN 0.255 nan 8.280 nan 0.000 0.459 163 S N 1.323 117.113 115.700 0.150 0.000 2.473 163 S HA 0.765 5.234 4.470 -0.001 0.000 0.307 163 S C -1.952 172.741 174.600 0.156 0.000 1.094 163 S CA -0.521 57.697 58.200 0.032 0.000 1.070 163 S CB 1.226 64.445 63.200 0.031 0.000 1.019 163 S HN 1.200 nan 8.310 nan 0.000 0.480 164 V N 4.361 124.317 119.914 0.071 0.000 2.623 164 V HA 0.488 4.607 4.120 -0.001 0.000 0.304 164 V C -0.588 175.532 176.094 0.044 0.000 1.054 164 V CA -0.223 62.149 62.300 0.121 0.000 0.882 164 V CB 1.575 33.538 31.823 0.233 0.000 1.002 164 V HN 1.130 nan 8.190 nan 0.000 0.424 165 D N 4.854 125.277 120.400 0.039 0.000 2.772 165 D HA -0.131 4.508 4.640 -0.001 0.000 0.233 165 D C 1.076 177.381 176.300 0.008 0.000 1.143 165 D CA 2.117 56.129 54.000 0.020 0.000 0.700 165 D CB -1.145 39.664 40.800 0.015 0.000 1.076 165 D HN 2.082 nan 8.370 nan 0.000 0.430 166 G N -1.306 107.499 108.800 0.007 0.000 2.155 166 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.257 166 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.257 166 G C 0.275 175.164 174.900 -0.018 0.000 0.983 166 G CA 0.498 45.596 45.100 -0.003 0.000 0.676 166 G HN 0.602 nan 8.290 nan 0.000 0.528 167 L N 0.899 122.104 121.223 -0.031 0.000 2.322 167 L HA 0.534 4.873 4.340 -0.001 0.000 0.281 167 L C 0.384 177.190 176.870 -0.106 0.000 1.014 167 L CA -0.854 53.950 54.840 -0.060 0.000 0.815 167 L CB 2.017 44.039 42.059 -0.061 0.000 1.247 167 L HN 0.045 nan 8.230 nan 0.000 0.421 168 T N 2.569 117.057 114.554 -0.110 0.000 2.817 168 T HA 0.427 4.777 4.350 -0.001 0.000 0.293 168 T C -0.108 174.466 174.700 -0.211 0.000 0.964 168 T CA -0.297 61.715 62.100 -0.148 0.000 1.085 168 T CB 1.304 70.114 68.868 -0.096 0.000 0.921 168 T HN 0.212 nan 8.240 nan 0.000 0.502 169 V N 4.799 124.496 119.914 -0.362 0.000 2.487 169 V HA 0.436 4.555 4.120 -0.001 0.000 0.298 169 V C -0.090 175.871 176.094 -0.222 0.000 1.028 169 V CA -0.955 61.114 62.300 -0.386 0.000 0.860 169 V CB 1.745 33.100 31.823 -0.780 0.000 0.991 169 V HN 0.739 nan 8.190 nan 0.000 0.427 170 K N 2.399 122.785 120.400 -0.023 0.000 2.244 170 K HA 0.758 5.077 4.320 -0.001 0.000 0.260 170 K C -0.476 176.280 176.600 0.260 0.000 0.951 170 K CA -0.413 55.982 56.287 0.180 0.000 0.826 170 K CB 2.276 34.897 32.500 0.203 0.000 1.108 170 K HN 0.743 nan 8.250 nan 0.000 0.433 171 T N 2.074 116.791 114.554 0.272 0.000 2.812 171 T HA 0.708 5.057 4.350 -0.001 0.000 0.294 171 T C -1.622 173.001 174.700 -0.129 0.000 1.159 171 T CA -0.647 61.501 62.100 0.079 0.000 1.008 171 T CB 0.954 69.883 68.868 0.102 0.000 1.289 171 T HN 0.416 nan 8.240 nan 0.000 0.514 172 L N 1.594 122.634 121.223 -0.304 0.000 2.415 172 L HA 0.572 4.911 4.340 -0.001 0.000 0.256 172 L C -2.474 174.210 176.870 -0.309 0.000 1.010 172 L CA -2.495 52.065 54.840 -0.466 0.000 0.826 172 L CB 2.605 44.158 42.059 -0.843 0.000 1.405 172 L HN 0.481 nan 8.230 nan 0.000 0.410 173 P HA 0.189 nan 4.420 nan 0.000 0.265 173 P C 0.509 177.633 177.300 -0.293 0.000 1.193 173 P CA 0.688 63.673 63.100 -0.192 0.000 0.765 173 P CB 0.690 32.326 31.700 -0.106 0.000 0.823 174 G N 1.273 109.972 108.800 -0.169 0.000 2.192 174 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.193 174 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.193 174 G C 0.139 174.974 174.900 -0.108 0.000 0.999 174 G CA -0.054 44.955 45.100 -0.152 0.000 0.659 174 G HN 0.449 nan 8.290 nan 0.000 0.503 175 V N 0.547 120.405 119.914 -0.094 0.000 2.854 175 V HA 0.473 4.592 4.120 -0.001 0.000 0.366 175 V C 1.879 177.960 176.094 -0.022 0.000 1.322 175 V CA 0.377 62.642 62.300 -0.058 0.000 1.243 175 V CB -0.668 31.116 31.823 -0.065 0.000 1.337 175 V HN 0.993 nan 8.190 nan 0.000 0.585 176 F N 1.437 121.378 119.950 -0.016 0.000 2.577 176 F HA 0.205 4.731 4.527 -0.001 0.000 0.296 176 F C 1.350 177.163 175.800 0.022 0.000 1.387 176 F CA 1.155 59.159 58.000 0.006 0.000 1.476 176 F CB -1.067 37.940 39.000 0.010 0.000 1.121 176 F HN 0.769 nan 8.300 nan 0.000 0.589 177 S N -3.168 112.546 115.700 0.024 0.000 4.610 177 S HA 0.048 4.517 4.470 -0.001 0.000 0.048 177 S C 0.364 174.983 174.600 0.033 0.000 0.857 177 S CA 0.268 58.488 58.200 0.033 0.000 0.975 177 S CB -1.342 61.886 63.200 0.047 0.000 0.441 177 S HN 0.659 nan 8.310 nan 0.000 0.797 178 R N 0.779 121.293 120.500 0.023 0.000 2.577 178 R HA 0.371 4.710 4.340 -0.001 0.000 0.344 178 R C 0.784 177.093 176.300 0.014 0.000 1.037 178 R CA 0.761 56.869 56.100 0.012 0.000 1.102 178 R CB 0.311 30.609 30.300 -0.002 0.000 1.313 178 R HN 0.572 nan 8.270 nan 0.000 0.561 179 D N 0.513 120.939 120.400 0.044 0.000 2.501 179 D HA 0.298 4.937 4.640 -0.001 0.000 0.226 179 D C 0.454 176.846 176.300 0.153 0.000 1.198 179 D CA 0.141 54.188 54.000 0.079 0.000 0.830 179 D CB 0.955 41.816 40.800 0.101 0.000 1.014 179 D HN 0.294 nan 8.370 nan 0.000 0.496 180 G N -0.785 108.083 108.800 0.114 0.000 2.818 180 G HA2 0.531 4.490 3.960 -0.001 0.000 0.286 180 G HA3 0.531 4.490 3.960 -0.001 0.000 0.286 180 G C -0.679 174.264 174.900 0.070 0.000 1.364 180 G CA -0.578 44.616 45.100 0.158 0.000 0.938 180 G HN 0.318 nan 8.290 nan 0.000 0.490 181 L N 2.536 123.802 121.223 0.072 0.000 2.399 181 L HA 0.200 4.539 4.340 -0.001 0.000 0.257 181 L C 0.170 177.035 176.870 -0.010 0.000 1.236 181 L CA -0.592 54.257 54.840 0.016 0.000 1.144 181 L CB -0.755 41.319 42.059 0.025 0.000 1.379 181 L HN 0.644 nan 8.230 nan 0.000 0.414 182 D N 1.036 121.416 120.400 -0.035 0.000 2.371 182 D HA -0.028 4.611 4.640 -0.001 0.000 0.242 182 D C 1.235 177.465 176.300 -0.118 0.000 1.218 182 D CA -0.607 53.359 54.000 -0.056 0.000 0.945 182 D CB 1.668 42.432 40.800 -0.060 0.000 1.137 182 D HN 0.100 nan 8.370 nan 0.000 0.464 183 V N 1.320 121.162 119.914 -0.120 0.000 2.407 183 V HA -0.158 3.961 4.120 -0.001 0.000 0.248 183 V C 2.591 178.440 176.094 -0.409 0.000 1.055 183 V CA 2.316 64.521 62.300 -0.158 0.000 1.049 183 V CB -0.988 30.833 31.823 -0.003 0.000 0.662 183 V HN 0.848 nan 8.190 nan 0.000 0.455 184 G N -0.611 107.708 108.800 -0.801 0.000 2.418 184 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 184 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 184 G C 1.848 176.454 174.900 -0.491 0.000 1.158 184 G CA 1.179 45.615 45.100 -1.107 0.000 0.771 184 G HN 0.510 nan 8.290 nan 0.000 0.545 185 S N 0.256 115.763 115.700 -0.321 0.000 2.368 185 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 185 S C 2.367 176.863 174.600 -0.174 0.000 1.030 185 S CA 1.358 59.437 58.200 -0.201 0.000 0.999 185 S CB -0.259 62.861 63.200 -0.134 0.000 0.844 185 S HN 0.519 nan 8.310 nan 0.000 0.459 186 Q N 0.334 120.037 119.800 -0.162 0.000 2.096 186 Q HA -0.058 4.281 4.340 -0.001 0.000 0.204 186 Q C 2.216 178.142 176.000 -0.123 0.000 0.982 186 Q CA 0.970 56.703 55.803 -0.117 0.000 0.850 186 Q CB -0.249 28.435 28.738 -0.090 0.000 0.901 186 Q HN 0.433 nan 8.270 nan 0.000 0.422 187 L N 0.618 121.745 121.223 -0.159 0.000 2.027 187 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 187 L C 2.307 179.092 176.870 -0.141 0.000 1.074 187 L CA 0.962 55.721 54.840 -0.134 0.000 0.745 187 L CB -0.392 41.581 42.059 -0.142 0.000 0.898 187 L HN 0.394 nan 8.230 nan 0.000 0.433 188 L N 0.030 121.149 121.223 -0.173 0.000 1.989 188 L HA -0.285 4.054 4.340 -0.001 0.000 0.211 188 L C 2.606 179.369 176.870 -0.177 0.000 1.071 188 L CA 1.808 56.546 54.840 -0.171 0.000 0.749 188 L CB -0.520 41.431 42.059 -0.180 0.000 0.890 188 L HN 0.318 nan 8.230 nan 0.000 0.431 189 L N 0.033 121.156 121.223 -0.166 0.000 2.081 189 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 189 L C 2.781 179.584 176.870 -0.113 0.000 1.080 189 L CA 1.605 56.354 54.840 -0.153 0.000 0.754 189 L CB -0.729 41.270 42.059 -0.100 0.000 0.893 189 L HN 0.448 nan 8.230 nan 0.000 0.433 190 S N -1.408 114.232 115.700 -0.101 0.000 2.474 190 S HA -0.148 4.322 4.470 -0.001 0.000 0.235 190 S C 1.878 176.421 174.600 -0.095 0.000 0.997 190 S CA 1.262 59.410 58.200 -0.086 0.000 0.949 190 S CB -0.774 62.383 63.200 -0.073 0.000 0.766 190 S HN 0.607 nan 8.310 nan 0.000 0.517 191 T N -0.241 114.247 114.554 -0.111 0.000 3.081 191 T HA 0.331 4.681 4.350 -0.001 0.000 0.255 191 T C 0.511 175.143 174.700 -0.113 0.000 1.113 191 T CA -0.278 61.762 62.100 -0.101 0.000 1.082 191 T CB -0.583 68.224 68.868 -0.102 0.000 0.939 191 T HN 0.362 nan 8.240 nan 0.000 0.506 192 L N 2.338 123.468 121.223 -0.155 0.000 2.290 192 L HA 0.387 4.726 4.340 -0.001 0.000 0.284 192 L C 0.284 177.104 176.870 -0.084 0.000 1.078 192 L CA -0.614 54.128 54.840 -0.162 0.000 0.815 192 L CB 1.014 42.789 42.059 -0.472 0.000 1.162 192 L HN 0.030 nan 8.230 nan 0.000 0.435 193 T N 4.247 118.789 114.554 -0.019 0.000 2.889 193 T HA 0.282 4.632 4.350 -0.001 0.000 0.291 193 T C -2.295 172.367 174.700 -0.063 0.000 0.995 193 T CA -1.037 61.017 62.100 -0.076 0.000 1.092 193 T CB 1.359 70.226 68.868 -0.001 0.000 0.954 193 T HN 0.314 nan 8.240 nan 0.000 0.506 194 P HA 0.108 nan 4.420 nan 0.000 0.269 194 P C -0.042 177.290 177.300 0.053 0.000 1.209 194 P CA 0.170 63.143 63.100 -0.211 0.000 0.776 194 P CB 0.201 31.706 31.700 -0.325 0.000 0.876 195 H N -1.932 117.268 119.070 0.217 0.000 2.903 195 H HA -0.124 4.431 4.556 -0.001 0.000 0.285 195 H C -0.166 175.240 175.328 0.130 0.000 1.231 195 H CA 0.681 56.808 56.048 0.132 0.000 1.135 195 H CB -2.429 27.378 29.762 0.074 0.000 1.328 195 H HN 0.366 nan 8.280 nan 0.000 0.388 196 T N 0.872 115.584 114.554 0.263 0.000 2.900 196 T HA 0.526 4.875 4.350 -0.001 0.000 0.307 196 T C 0.985 175.755 174.700 0.118 0.000 1.065 196 T CA 0.772 63.010 62.100 0.230 0.000 1.105 196 T CB 1.348 70.454 68.868 0.397 0.000 0.979 196 T HN 0.634 nan 8.240 nan 0.000 0.544 197 K N 0.053 120.508 120.400 0.091 0.000 2.400 197 K HA 0.890 5.209 4.320 -0.001 0.000 0.246 197 K C 0.144 176.762 176.600 0.030 0.000 0.995 197 K CA -0.315 55.996 56.287 0.039 0.000 0.840 197 K CB 1.484 34.012 32.500 0.047 0.000 1.293 197 K HN 1.421 nan 8.250 nan 0.000 0.445 198 G N -1.710 107.094 108.800 0.007 0.000 2.408 198 G HA2 0.476 4.435 3.960 -0.001 0.000 0.682 198 G HA3 0.476 4.435 3.960 -0.001 0.000 0.682 198 G C -0.328 174.583 174.900 0.017 0.000 1.303 198 G CA 0.257 45.370 45.100 0.022 0.000 0.966 198 G HN 1.537 nan 8.290 nan 0.000 0.560 199 K N -0.718 119.718 120.400 0.059 0.000 2.234 199 K HA 0.812 5.131 4.320 -0.001 0.000 0.282 199 K C 1.035 177.794 176.600 0.264 0.000 1.039 199 K CA 0.344 56.708 56.287 0.128 0.000 0.928 199 K CB 1.573 34.094 32.500 0.035 0.000 1.039 199 K HN 1.512 nan 8.250 nan 0.000 0.470 200 V N 1.747 121.804 119.914 0.238 0.000 2.735 200 V HA 0.338 4.457 4.120 -0.001 0.000 0.234 200 V C 1.037 177.160 176.094 0.047 0.000 1.121 200 V CA 0.202 62.600 62.300 0.163 0.000 1.160 200 V CB -0.388 31.434 31.823 -0.001 0.000 0.908 200 V HN 0.954 nan 8.190 nan 0.000 0.495 201 L N 2.180 123.338 121.223 -0.109 0.000 2.629 201 L HA -0.120 4.219 4.340 -0.001 0.000 0.595 201 L C -1.447 175.282 176.870 -0.235 0.000 1.000 201 L CA -0.030 54.569 54.840 -0.402 0.000 1.304 201 L CB -0.267 41.193 42.059 -0.997 0.000 1.841 201 L HN 0.584 nan 8.230 nan 0.000 0.901 202 D N 4.313 124.576 120.400 -0.229 0.000 2.414 202 D HA 0.451 5.090 4.640 -0.001 0.000 0.232 202 D C 0.665 176.812 176.300 -0.254 0.000 1.070 202 D CA -0.359 53.538 54.000 -0.172 0.000 0.839 202 D CB 1.892 42.620 40.800 -0.120 0.000 1.079 202 D HN 0.198 nan 8.370 nan 0.000 0.521 203 V N 3.217 122.977 119.914 -0.257 0.000 2.446 203 V HA 0.105 4.224 4.120 -0.001 0.000 0.244 203 V C 2.010 177.944 176.094 -0.267 0.000 1.039 203 V CA 1.459 63.558 62.300 -0.335 0.000 1.045 203 V CB -0.151 31.428 31.823 -0.407 0.000 0.681 203 V HN 0.705 nan 8.190 nan 0.000 0.459 204 G N -1.773 106.914 108.800 -0.189 0.000 3.474 204 G HA2 0.020 3.979 3.960 -0.001 0.000 0.269 204 G HA3 0.020 3.979 3.960 -0.001 0.000 0.269 204 G C 1.199 176.019 174.900 -0.134 0.000 1.339 204 G CA 0.470 45.480 45.100 -0.149 0.000 1.258 204 G HN 0.348 nan 8.290 nan 0.000 0.560 205 C N -0.660 118.542 119.300 -0.164 0.000 2.175 205 C HA -0.250 4.209 4.460 -0.001 0.000 0.224 205 C C 2.711 177.642 174.990 -0.099 0.000 1.025 205 C CA 2.543 61.475 59.018 -0.143 0.000 1.852 205 C CB -0.780 26.862 27.740 -0.164 0.000 1.661 205 C HN 1.681 nan 8.230 nan 0.000 0.367 206 G N -1.203 107.546 108.800 -0.085 0.000 2.527 206 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.268 206 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.268 206 G C 0.660 175.530 174.900 -0.051 0.000 1.175 206 G CA 1.380 46.445 45.100 -0.058 0.000 0.962 206 G HN 2.010 nan 8.290 nan 0.000 0.560 207 A N 0.106 122.906 122.820 -0.032 0.000 2.275 207 A HA 0.594 4.914 4.320 -0.001 0.000 0.212 207 A C 2.430 179.996 177.584 -0.030 0.000 1.201 207 A CA 1.725 53.751 52.037 -0.019 0.000 0.843 207 A CB -0.659 18.342 19.000 0.003 0.000 0.873 207 A HN 2.930 nan 8.150 nan 0.000 0.492 208 G N -1.494 107.278 108.800 -0.047 0.000 2.141 208 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.242 208 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.242 208 G C 0.960 175.831 174.900 -0.048 0.000 0.982 208 G CA 0.479 45.547 45.100 -0.054 0.000 0.662 208 G HN 0.664 nan 8.290 nan 0.000 0.527 209 V N 0.122 120.009 119.914 -0.045 0.000 2.332 209 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 209 V C 2.754 178.825 176.094 -0.038 0.000 1.055 209 V CA 2.334 64.607 62.300 -0.045 0.000 1.038 209 V CB -0.608 31.195 31.823 -0.032 0.000 0.651 209 V HN 0.447 nan 8.190 nan 0.000 0.450 210 L N 0.133 121.332 121.223 -0.040 0.000 2.012 210 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 210 L C 2.597 179.474 176.870 0.012 0.000 1.073 210 L CA 2.195 57.015 54.840 -0.034 0.000 0.748 210 L CB -0.724 41.305 42.059 -0.050 0.000 0.891 210 L HN 0.273 nan 8.230 nan 0.000 0.431 211 S N -1.028 114.676 115.700 0.006 0.000 2.368 211 S HA -0.166 4.303 4.470 -0.001 0.000 0.225 211 S C 1.929 176.528 174.600 -0.002 0.000 1.030 211 S CA 1.580 59.791 58.200 0.020 0.000 0.999 211 S CB -0.497 62.682 63.200 -0.035 0.000 0.844 211 S HN 0.517 nan 8.310 nan 0.000 0.459 212 V N -0.112 119.785 119.914 -0.027 0.000 2.667 212 V HA 0.133 4.252 4.120 -0.001 0.000 0.252 212 V C 2.172 178.244 176.094 -0.036 0.000 1.065 212 V CA 1.250 63.526 62.300 -0.042 0.000 1.083 212 V CB -1.261 30.532 31.823 -0.050 0.000 0.692 212 V HN 0.395 nan 8.190 nan 0.000 0.468 213 A N -0.160 122.646 122.820 -0.022 0.000 1.929 213 A HA 0.012 4.331 4.320 -0.001 0.000 0.216 213 A C 2.054 179.604 177.584 -0.057 0.000 1.176 213 A CA 1.477 53.498 52.037 -0.027 0.000 0.628 213 A CB -0.727 18.259 19.000 -0.025 0.000 0.816 213 A HN 0.509 nan 8.150 nan 0.000 0.444 214 F N 1.321 121.120 119.950 -0.250 0.000 2.075 214 F HA -0.077 4.449 4.527 -0.002 0.000 0.297 214 F C 2.595 178.120 175.800 -0.458 0.000 1.113 214 F CA 0.799 58.550 58.000 -0.414 0.000 1.218 214 F CB -1.052 37.810 39.000 -0.229 0.000 0.984 214 F HN 0.265 nan 8.300 nan 0.000 0.472 215 A N 0.395 123.145 122.820 -0.117 0.000 1.978 215 A HA -0.234 4.085 4.320 -0.001 0.000 0.220 215 A C 2.437 179.942 177.584 -0.132 0.000 1.170 215 A CA 1.688 53.614 52.037 -0.185 0.000 0.636 215 A CB -0.912 18.006 19.000 -0.137 0.000 0.810 215 A HN 0.454 nan 8.150 nan 0.000 0.448 216 R N -0.439 119.999 120.500 -0.102 0.000 2.091 216 R HA -0.229 4.111 4.340 -0.001 0.000 0.238 216 R C 1.957 178.253 176.300 -0.007 0.000 1.136 216 R CA 2.174 58.245 56.100 -0.048 0.000 0.959 216 R CB -0.331 29.957 30.300 -0.018 0.000 0.856 216 R HN 0.884 nan 8.270 nan 0.000 0.437 217 H N -2.894 116.172 119.070 -0.007 0.000 2.592 217 H HA 0.343 4.898 4.556 -0.002 0.000 0.265 217 H C -0.180 175.060 175.328 -0.147 0.000 0.955 217 H CA 0.006 56.001 56.048 -0.088 0.000 1.175 217 H CB 0.509 30.231 29.762 -0.067 0.000 1.433 217 H HN -0.097 nan 8.280 nan 0.000 0.537 218 S N 2.884 118.580 115.700 -0.005 0.000 2.062 218 S HA 0.182 4.652 4.470 -0.001 0.000 0.163 218 S C -2.022 172.513 174.600 -0.109 0.000 1.612 218 S CA -0.950 57.252 58.200 0.003 0.000 1.251 218 S CB 1.297 64.541 63.200 0.074 0.000 1.174 218 S HN 0.314 nan 8.310 nan 0.000 0.428 219 P HA -0.101 nan 4.420 nan 0.000 0.226 219 P C 0.782 178.052 177.300 -0.050 0.000 1.146 219 P CA 0.925 63.995 63.100 -0.050 0.000 0.773 219 P CB 0.222 31.919 31.700 -0.005 0.000 0.772 220 K N 0.083 120.461 120.400 -0.036 0.000 2.379 220 K HA 0.133 4.452 4.320 -0.001 0.000 0.194 220 K C 1.465 178.020 176.600 -0.075 0.000 1.031 220 K CA -0.313 55.955 56.287 -0.031 0.000 1.037 220 K CB -0.500 32.005 32.500 0.008 0.000 0.824 220 K HN 0.389 nan 8.250 nan 0.000 0.516 221 I N 0.122 120.599 120.570 -0.154 0.000 2.948 221 I HA -0.022 4.147 4.170 -0.001 0.000 0.290 221 I C -0.430 175.603 176.117 -0.139 0.000 1.226 221 I CA -0.040 61.135 61.300 -0.208 0.000 1.413 221 I CB 0.273 37.975 38.000 -0.495 0.000 1.352 221 I HN -0.134 nan 8.210 nan 0.000 0.597 222 R N 5.261 125.710 120.500 -0.084 0.000 2.288 222 R HA 0.516 4.855 4.340 -0.001 0.000 0.326 222 R C -1.242 175.058 176.300 -0.000 0.000 0.959 222 R CA -0.933 55.149 56.100 -0.031 0.000 0.834 222 R CB 1.273 31.573 30.300 0.001 0.000 1.157 222 R HN 0.452 nan 8.270 nan 0.000 0.470 223 L N 2.446 123.654 121.223 -0.025 0.000 2.305 223 L HA 0.388 4.727 4.340 -0.001 0.000 0.281 223 L C 0.187 177.066 176.870 0.015 0.000 1.085 223 L CA 0.312 55.138 54.840 -0.024 0.000 0.813 223 L CB 1.582 43.597 42.059 -0.074 0.000 1.157 223 L HN 0.598 nan 8.230 nan 0.000 0.436 224 T N 4.673 119.223 114.554 -0.007 0.000 2.848 224 T HA 0.713 5.062 4.350 -0.001 0.000 0.285 224 T C -0.703 173.844 174.700 -0.255 0.000 0.995 224 T CA -0.468 61.594 62.100 -0.065 0.000 0.970 224 T CB 1.722 70.635 68.868 0.074 0.000 0.976 224 T HN 0.108 nan 8.240 nan 0.000 0.441 225 L N 3.039 124.042 121.223 -0.367 0.000 2.381 225 L HA 0.835 5.174 4.340 -0.001 0.000 0.268 225 L C -0.148 176.318 176.870 -0.674 0.000 0.997 225 L CA -0.528 54.067 54.840 -0.407 0.000 0.818 225 L CB 1.753 43.657 42.059 -0.258 0.000 1.310 225 L HN 1.016 nan 8.230 nan 0.000 0.416 226 C N -0.542 118.403 119.300 -0.592 0.000 3.173 226 C HA 0.954 5.414 4.460 -0.001 0.000 0.310 226 C C -1.297 173.472 174.990 -0.369 0.000 1.306 226 C CA -0.614 58.031 59.018 -0.622 0.000 1.426 226 C CB 2.089 29.372 27.740 -0.761 0.000 1.800 226 C HN 0.908 nan 8.230 nan 0.000 0.470 227 D N -0.319 119.913 120.400 -0.280 0.000 2.653 227 D HA 0.340 4.979 4.640 -0.001 0.000 0.258 227 D C 0.610 176.828 176.300 -0.137 0.000 1.252 227 D CA -0.049 53.835 54.000 -0.193 0.000 0.777 227 D CB 2.499 43.215 40.800 -0.141 0.000 1.339 227 D HN 0.920 nan 8.370 nan 0.000 0.422 228 V N -0.443 119.409 119.914 -0.104 0.000 2.878 228 V HA 0.161 4.280 4.120 -0.001 0.000 0.250 228 V C 1.130 177.311 176.094 0.144 0.000 1.075 228 V CA 0.647 62.945 62.300 -0.004 0.000 1.096 228 V CB -0.096 31.628 31.823 -0.165 0.000 0.724 228 V HN 0.360 nan 8.190 nan 0.000 0.467 229 S N 0.699 116.445 115.700 0.076 0.000 2.499 229 S HA 0.631 5.100 4.470 -0.001 0.000 0.275 229 S C 1.377 176.049 174.600 0.119 0.000 1.257 229 S CA 0.047 58.312 58.200 0.108 0.000 1.050 229 S CB 1.330 64.533 63.200 0.005 0.000 0.937 229 S HN 0.740 nan 8.310 nan 0.000 0.490 230 A N 7.783 130.685 122.820 0.136 0.000 1.883 230 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 230 A C -0.429 177.097 177.584 -0.097 0.000 1.186 230 A CA 1.256 53.273 52.037 -0.033 0.000 0.624 230 A CB -1.719 17.070 19.000 -0.351 0.000 0.822 230 A HN 0.742 nan 8.150 nan 0.000 0.444 231 P HA -0.166 nan 4.420 nan 0.000 0.215 231 P C 1.709 178.909 177.300 -0.166 0.000 1.153 231 P CA 2.126 65.077 63.100 -0.249 0.000 0.853 231 P CB -0.239 31.268 31.700 -0.322 0.000 0.788 232 A N -0.377 122.380 122.820 -0.105 0.000 1.902 232 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 232 A C 2.454 180.007 177.584 -0.052 0.000 1.181 232 A CA 1.848 53.839 52.037 -0.075 0.000 0.623 232 A CB -1.687 17.272 19.000 -0.068 0.000 0.818 232 A HN 0.048 nan 8.150 nan 0.000 0.443 233 V N 0.194 120.089 119.914 -0.033 0.000 2.343 233 V HA -0.207 3.912 4.120 -0.001 0.000 0.247 233 V C 2.616 178.722 176.094 0.019 0.000 1.051 233 V CA 2.136 64.427 62.300 -0.015 0.000 1.036 233 V CB -0.670 31.168 31.823 0.026 0.000 0.654 233 V HN 0.509 nan 8.190 nan 0.000 0.451 234 E N 0.366 120.586 120.200 0.032 0.000 2.047 234 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 234 E C 2.390 179.146 176.600 0.260 0.000 0.987 234 E CA 1.542 58.028 56.400 0.144 0.000 0.799 234 E CB -0.653 29.125 29.700 0.129 0.000 0.752 234 E HN 0.547 nan 8.360 nan 0.000 0.449 235 A N 1.078 123.976 122.820 0.130 0.000 1.908 235 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 235 A C 2.538 180.203 177.584 0.136 0.000 1.181 235 A CA 2.026 54.178 52.037 0.191 0.000 0.627 235 A CB -0.632 18.378 19.000 0.017 0.000 0.818 235 A HN 0.195 nan 8.150 nan 0.000 0.445 236 S N -0.665 115.063 115.700 0.046 0.000 2.356 236 S HA -0.158 4.311 4.470 -0.001 0.000 0.223 236 S C 2.121 176.726 174.600 0.008 0.000 1.032 236 S CA 1.318 59.519 58.200 0.002 0.000 1.005 236 S CB -0.330 62.843 63.200 -0.046 0.000 0.867 236 S HN 0.573 nan 8.310 nan 0.000 0.449 237 R N 0.999 121.515 120.500 0.027 0.000 2.083 237 R HA -0.061 4.279 4.340 -0.001 0.000 0.237 237 R C 2.599 178.903 176.300 0.008 0.000 1.137 237 R CA 1.353 57.462 56.100 0.015 0.000 0.951 237 R CB -0.599 29.720 30.300 0.031 0.000 0.851 237 R HN 0.421 nan 8.270 nan 0.000 0.434 238 A N 0.303 123.146 122.820 0.038 0.000 1.902 238 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 238 A C 2.195 179.760 177.584 -0.032 0.000 1.181 238 A CA 1.913 53.931 52.037 -0.030 0.000 0.623 238 A CB -0.705 18.245 19.000 -0.083 0.000 0.818 238 A HN 0.276 nan 8.150 nan 0.000 0.443 239 T N 0.093 114.649 114.554 0.003 0.000 2.821 239 T HA -0.064 4.285 4.350 -0.001 0.000 0.267 239 T C 1.740 176.413 174.700 -0.044 0.000 1.046 239 T CA 1.370 63.453 62.100 -0.028 0.000 1.139 239 T CB -0.276 68.577 68.868 -0.025 0.000 0.871 239 T HN 0.207 nan 8.240 nan 0.000 0.454 240 L N 1.353 122.554 121.223 -0.037 0.000 1.994 240 L HA 0.030 4.369 4.340 -0.001 0.000 0.208 240 L C 2.836 179.680 176.870 -0.045 0.000 1.071 240 L CA 1.783 56.597 54.840 -0.043 0.000 0.745 240 L CB -1.417 40.618 42.059 -0.040 0.000 0.892 240 L HN 0.222 nan 8.230 nan 0.000 0.431 241 A N -0.528 122.266 122.820 -0.044 0.000 1.873 241 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 241 A C 2.415 179.966 177.584 -0.055 0.000 1.193 241 A CA 2.217 54.224 52.037 -0.049 0.000 0.629 241 A CB -1.173 17.793 19.000 -0.057 0.000 0.826 241 A HN 0.420 nan 8.150 nan 0.000 0.447 242 A N -0.707 122.075 122.820 -0.063 0.000 2.131 242 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 242 A C 1.469 179.019 177.584 -0.057 0.000 1.158 242 A CA 1.491 53.488 52.037 -0.066 0.000 0.665 242 A CB -0.440 18.515 19.000 -0.075 0.000 0.795 242 A HN 0.610 nan 8.150 nan 0.000 0.460 243 N N -0.991 117.677 118.700 -0.053 0.000 2.282 243 N HA 0.205 4.944 4.740 -0.001 0.000 0.240 243 N C 0.781 176.267 175.510 -0.042 0.000 1.182 243 N CA 0.626 53.647 53.050 -0.048 0.000 0.874 243 N CB 0.650 39.106 38.487 -0.051 0.000 1.126 243 N HN 0.504 nan 8.380 nan 0.000 0.516 244 G N 0.981 109.757 108.800 -0.040 0.000 2.283 244 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.280 244 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.280 244 G C -0.104 174.774 174.900 -0.036 0.000 1.029 244 G CA 0.326 45.405 45.100 -0.034 0.000 0.840 244 G HN 0.187 nan 8.290 nan 0.000 0.505 245 V N -0.239 119.651 119.914 -0.041 0.000 2.417 245 V HA 0.548 4.667 4.120 -0.001 0.000 0.291 245 V C 0.471 176.541 176.094 -0.041 0.000 1.024 245 V CA -0.839 61.434 62.300 -0.046 0.000 0.861 245 V CB 1.804 33.593 31.823 -0.055 0.000 0.985 245 V HN 0.496 nan 8.190 nan 0.000 0.436 246 E N 2.661 122.838 120.200 -0.038 0.000 2.349 246 E HA 0.671 5.020 4.350 -0.001 0.000 0.262 246 E C 0.119 176.701 176.600 -0.030 0.000 1.088 246 E CA 0.271 56.654 56.400 -0.028 0.000 0.899 246 E CB 1.486 31.173 29.700 -0.021 0.000 1.044 246 E HN 1.012 nan 8.360 nan 0.000 0.420 247 G N 1.827 110.618 108.800 -0.016 0.000 2.384 247 G HA2 0.094 4.053 3.960 -0.001 0.000 0.300 247 G HA3 0.094 4.053 3.960 -0.001 0.000 0.300 247 G C -1.732 173.171 174.900 0.005 0.000 1.582 247 G CA -0.819 44.272 45.100 -0.014 0.000 0.875 247 G HN 0.537 nan 8.290 nan 0.000 0.628 248 E N 0.125 120.341 120.200 0.026 0.000 2.175 248 E HA 0.623 4.973 4.350 -0.001 0.000 0.278 248 E C -0.833 175.762 176.600 -0.009 0.000 0.969 248 E CA -0.690 55.753 56.400 0.072 0.000 0.796 248 E CB 1.798 31.601 29.700 0.171 0.000 1.104 248 E HN 0.328 nan 8.360 nan 0.000 0.395 249 V N 6.115 126.028 119.914 -0.002 0.000 2.540 249 V HA 0.573 4.692 4.120 -0.001 0.000 0.302 249 V C -0.659 175.422 176.094 -0.021 0.000 1.035 249 V CA -0.658 61.563 62.300 -0.133 0.000 0.873 249 V CB 0.705 32.478 31.823 -0.084 0.000 0.992 249 V HN 0.624 nan 8.190 nan 0.000 0.428 250 F N 1.838 121.739 119.950 -0.081 0.000 2.686 250 F HA 0.953 5.479 4.527 -0.001 0.000 0.311 250 F C -0.055 175.637 175.800 -0.181 0.000 1.128 250 F CA -1.375 56.562 58.000 -0.106 0.000 0.946 250 F CB 1.262 40.197 39.000 -0.108 0.000 1.336 250 F HN 0.596 nan 8.300 nan 0.000 0.457 251 A N 1.273 124.116 122.820 0.038 0.000 2.371 251 A HA 0.714 5.033 4.320 -0.001 0.000 0.257 251 A C -0.122 177.137 177.584 -0.543 0.000 1.089 251 A CA 0.111 51.998 52.037 -0.250 0.000 0.794 251 A CB 0.607 19.460 19.000 -0.245 0.000 1.029 251 A HN 1.101 nan 8.150 nan 0.000 0.488 252 S N 0.113 115.464 115.700 -0.581 0.000 2.552 252 S HA 0.288 4.757 4.470 -0.001 0.000 0.272 252 S C -1.057 173.457 174.600 -0.144 0.000 1.150 252 S CA -0.720 57.206 58.200 -0.456 0.000 0.849 252 S CB 0.983 64.125 63.200 -0.096 0.000 1.113 252 S HN 0.893 nan 8.310 nan 0.000 0.458 253 N N 3.692 122.473 118.700 0.135 0.000 2.918 253 N HA 0.453 5.192 4.740 -0.001 0.000 0.247 253 N C 0.645 176.161 175.510 0.010 0.000 1.117 253 N CA -0.040 53.100 53.050 0.149 0.000 1.005 253 N CB -0.172 38.486 38.487 0.285 0.000 1.297 253 N HN 0.550 nan 8.380 nan 0.000 0.513 254 V N 2.265 122.097 119.914 -0.137 0.000 0.688 254 V HA -0.413 3.706 4.120 -0.001 0.000 0.092 254 V C 0.816 176.695 176.094 -0.358 0.000 0.816 254 V CA 1.398 63.530 62.300 -0.280 0.000 3.105 254 V CB -1.219 30.530 31.823 -0.122 0.000 0.212 254 V HN 0.523 nan 8.190 nan 0.000 0.133 255 F N 1.860 121.807 119.950 -0.005 0.000 2.732 255 F HA 0.188 4.715 4.527 -0.001 0.000 0.303 255 F C 2.298 178.119 175.800 0.034 0.000 1.110 255 F CA 0.830 58.809 58.000 -0.034 0.000 1.355 255 F CB -0.136 38.851 39.000 -0.022 0.000 1.081 255 F HN 0.504 nan 8.300 nan 0.000 0.565 256 S N 0.047 115.863 115.700 0.194 0.000 2.387 256 S HA -0.204 4.265 4.470 -0.001 0.000 0.230 256 S C 1.457 176.153 174.600 0.160 0.000 1.035 256 S CA 1.613 59.931 58.200 0.197 0.000 1.014 256 S CB -0.196 63.145 63.200 0.235 0.000 0.836 256 S HN 0.350 nan 8.310 nan 0.000 0.466 257 E N 0.781 121.046 120.200 0.109 0.000 2.501 257 E HA 0.336 4.686 4.350 -0.001 0.000 0.201 257 E C -0.354 176.240 176.600 -0.011 0.000 1.016 257 E CA -0.132 56.268 56.400 -0.000 0.000 0.920 257 E CB 0.598 30.209 29.700 -0.147 0.000 1.023 257 E HN 0.397 nan 8.360 nan 0.000 0.474 258 V N 2.750 122.751 119.914 0.145 0.000 2.488 258 V HA 0.127 4.247 4.120 -0.001 0.000 0.277 258 V C 0.324 176.522 176.094 0.173 0.000 1.046 258 V CA -0.104 62.307 62.300 0.185 0.000 0.986 258 V CB 0.804 32.667 31.823 0.066 0.000 0.989 258 V HN -0.073 nan 8.190 nan 0.000 0.475 259 K N 3.807 124.342 120.400 0.226 0.000 2.413 259 K HA 0.770 5.089 4.320 -0.001 0.000 0.257 259 K C 0.225 176.992 176.600 0.279 0.000 0.946 259 K CA 0.119 56.547 56.287 0.235 0.000 0.823 259 K CB 1.586 34.141 32.500 0.093 0.000 1.109 259 K HN 1.081 nan 8.250 nan 0.000 0.427 260 G N 2.206 111.180 108.800 0.291 0.000 2.525 260 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.685 260 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.685 260 G C -1.273 173.715 174.900 0.148 0.000 1.290 260 G CA -1.045 44.123 45.100 0.115 0.000 0.915 260 G HN 0.469 nan 8.290 nan 0.000 0.548 261 R N -1.079 119.319 120.500 -0.170 0.000 2.732 261 R HA 0.791 5.131 4.340 -0.001 0.000 0.278 261 R C -0.904 175.078 176.300 -0.531 0.000 0.976 261 R CA -0.612 55.425 56.100 -0.106 0.000 0.963 261 R CB 1.267 31.545 30.300 -0.036 0.000 1.150 261 R HN 0.340 nan 8.270 nan 0.000 0.478 262 F N -0.507 119.518 119.950 0.125 0.000 2.611 262 F HA 0.349 4.875 4.527 -0.001 0.000 0.324 262 F C 0.493 176.348 175.800 0.092 0.000 1.061 262 F CA -0.880 57.183 58.000 0.106 0.000 0.954 262 F CB 1.321 40.396 39.000 0.124 0.000 1.301 262 F HN 0.292 nan 8.300 nan 0.000 0.482 266 I N 1.598 122.176 120.570 0.013 0.000 2.785 266 I HA 0.940 5.109 4.170 -0.001 0.000 0.302 266 I C -0.668 175.415 176.117 -0.056 0.000 1.069 266 I CA -0.560 60.730 61.300 -0.017 0.000 1.045 266 I CB 2.258 40.254 38.000 -0.008 0.000 1.236 266 I HN 0.564 nan 8.210 nan 0.000 0.429 267 S N 2.712 118.368 115.700 -0.072 0.000 2.558 267 S HA 0.410 4.879 4.470 -0.001 0.000 0.277 267 S C -1.715 172.828 174.600 -0.095 0.000 1.143 267 S CA -0.643 57.504 58.200 -0.089 0.000 0.865 267 S CB 1.662 64.812 63.200 -0.083 0.000 1.102 267 S HN 0.860 nan 8.310 nan 0.000 0.454 268 N N 3.339 121.987 118.700 -0.086 0.000 2.804 268 N HA 0.495 5.234 4.740 -0.001 0.000 0.251 268 N C -2.869 172.622 175.510 -0.032 0.000 1.250 268 N CA -1.505 51.500 53.050 -0.075 0.000 0.820 268 N CB 0.987 39.417 38.487 -0.096 0.000 1.156 268 N HN 0.355 nan 8.380 nan 0.000 0.512 269 P HA 0.311 nan 4.420 nan 0.000 0.271 269 P C -2.502 174.852 177.300 0.090 0.000 1.233 269 P CA -0.726 62.397 63.100 0.039 0.000 0.789 269 P CB -0.115 31.645 31.700 0.099 0.000 0.951 270 P HA 0.226 nan 4.420 nan 0.000 0.276 270 P C -0.796 176.616 177.300 0.187 0.000 1.252 270 P CA -0.381 62.796 63.100 0.127 0.000 0.802 270 P CB 0.276 32.025 31.700 0.082 0.000 1.035 271 F N 0.793 120.818 119.950 0.126 0.000 2.456 271 F HA 0.359 4.885 4.527 -0.001 0.000 0.358 271 F C 1.334 177.205 175.800 0.118 0.000 1.095 271 F CA 0.391 58.476 58.000 0.141 0.000 1.216 271 F CB -0.386 38.686 39.000 0.120 0.000 1.125 271 F HN 0.500 nan 8.300 nan 0.000 0.549 272 H N 2.653 121.261 119.070 -0.769 0.000 2.021 272 H HA 0.439 4.994 4.556 -0.001 0.000 0.333 272 H C 0.654 175.716 175.328 -0.443 0.000 1.934 272 H CA 0.559 56.301 56.048 -0.510 0.000 1.383 272 H CB -0.688 28.809 29.762 -0.441 0.000 1.670 272 H HN 0.831 nan 8.280 nan 0.000 0.533 273 D N -2.513 117.773 120.400 -0.189 0.000 3.081 273 D HA 0.376 5.015 4.640 -0.001 0.000 0.243 273 D C 1.676 177.996 176.300 0.033 0.000 1.388 273 D CA 1.156 55.162 54.000 0.009 0.000 1.245 273 D CB -0.357 nan 40.800 nan 0.000 1.319 273 D HN 0.982 nan 8.370 nan 0.000 0.377 274 G N -1.236 107.568 108.800 0.006 0.000 2.975 274 G HA2 0.513 4.472 3.960 -0.001 0.000 0.159 274 G HA3 0.513 4.472 3.960 -0.001 0.000 0.159 274 G C 1.279 176.197 174.900 0.030 0.000 1.525 274 G CA 2.011 47.132 45.100 0.035 0.000 1.075 274 G HN 1.139 nan 8.290 nan 0.000 0.574 275 M N -2.379 117.230 119.600 0.014 0.000 2.532 275 M HA 0.515 4.994 4.480 -0.001 0.000 0.244 275 M C 2.366 178.635 176.300 -0.052 0.000 1.390 275 M CA 1.419 56.711 55.300 -0.012 0.000 1.132 275 M CB -1.088 31.518 32.600 0.010 0.000 1.466 275 M HN 0.753 nan 8.290 nan 0.000 0.550 276 Q N 0.355 120.135 119.800 -0.034 0.000 2.062 276 Q HA 0.122 4.461 4.340 -0.001 0.000 0.196 276 Q C 2.226 178.197 176.000 -0.049 0.000 0.967 276 Q CA 3.110 58.888 55.803 -0.040 0.000 0.832 276 Q CB -1.934 26.791 28.738 -0.022 0.000 0.899 276 Q HN 1.001 nan 8.270 nan 0.000 0.442 277 T N 0.404 114.935 114.554 -0.039 0.000 2.684 277 T HA -0.009 4.340 4.350 -0.001 0.000 0.267 277 T C 2.507 177.162 174.700 -0.075 0.000 1.036 277 T CA 3.545 65.621 62.100 -0.039 0.000 1.148 277 T CB -0.964 67.889 68.868 -0.025 0.000 0.863 277 T HN 0.844 nan 8.240 nan 0.000 0.436 278 S N 0.888 116.523 115.700 -0.108 0.000 2.359 278 S HA 0.232 4.701 4.470 -0.001 0.000 0.224 278 S C 2.670 177.143 174.600 -0.211 0.000 1.035 278 S CA 3.047 61.144 58.200 -0.172 0.000 1.018 278 S CB -1.235 61.850 63.200 -0.190 0.000 0.876 278 S HN 1.125 nan 8.310 nan 0.000 0.448 279 L N 1.039 122.157 121.223 -0.176 0.000 1.994 279 L HA 0.080 4.419 4.340 -0.001 0.000 0.208 279 L C 2.626 179.408 176.870 -0.146 0.000 1.071 279 L CA 3.033 57.763 54.840 -0.183 0.000 0.745 279 L CB -2.294 39.687 42.059 -0.130 0.000 0.892 279 L HN 0.727 nan 8.230 nan 0.000 0.431 280 D N -0.774 119.569 120.400 -0.094 0.000 2.116 280 D HA -0.046 4.594 4.640 -0.001 0.000 0.193 280 D C 2.466 178.735 176.300 -0.051 0.000 0.998 280 D CA 2.934 56.900 54.000 -0.057 0.000 0.836 280 D CB -0.648 40.133 40.800 -0.032 0.000 0.951 280 D HN 1.066 nan 8.370 nan 0.000 0.449 281 A N 0.346 123.127 122.820 -0.065 0.000 1.940 281 A HA 0.277 4.596 4.320 -0.001 0.000 0.219 281 A C 2.772 180.338 177.584 -0.029 0.000 1.176 281 A CA 2.690 54.706 52.037 -0.036 0.000 0.631 281 A CB -0.725 18.253 19.000 -0.036 0.000 0.814 281 A HN 1.019 nan 8.150 nan 0.000 0.446 282 A N -0.715 122.004 122.820 -0.168 0.000 1.930 282 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 282 A C 2.132 179.685 177.584 -0.053 0.000 1.175 282 A CA 1.537 53.423 52.037 -0.252 0.000 0.627 282 A CB -0.510 18.053 19.000 -0.728 0.000 0.815 282 A HN 0.666 nan 8.150 nan 0.000 0.443 283 Q N -0.868 118.897 119.800 -0.058 0.000 2.016 283 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 283 Q C 2.202 178.237 176.000 0.058 0.000 0.978 283 Q CA 1.891 57.691 55.803 -0.005 0.000 0.833 283 Q CB -0.555 28.167 28.738 -0.027 0.000 0.895 283 Q HN 0.627 nan 8.270 nan 0.000 0.427 284 T N 1.878 116.472 114.554 0.067 0.000 2.720 284 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 284 T C 1.810 176.646 174.700 0.226 0.000 1.037 284 T CA 1.201 63.374 62.100 0.122 0.000 1.144 284 T CB -0.300 68.623 68.868 0.091 0.000 0.864 284 T HN 0.107 nan 8.240 nan 0.000 0.444 285 L N 0.626 121.978 121.223 0.215 0.000 2.005 285 L HA 0.078 4.417 4.340 -0.001 0.000 0.207 285 L C 2.155 179.255 176.870 0.385 0.000 1.072 285 L CA 1.578 56.612 54.840 0.324 0.000 0.744 285 L CB -0.546 41.659 42.059 0.243 0.000 0.895 285 L HN 0.249 nan 8.230 nan 0.000 0.433 286 I N -0.839 119.892 120.570 0.268 0.000 2.233 286 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 286 I C 2.564 178.798 176.117 0.195 0.000 1.093 286 I CA 1.137 62.605 61.300 0.280 0.000 1.380 286 I CB -0.287 37.866 38.000 0.254 0.000 1.067 286 I HN 0.176 nan 8.210 nan 0.000 0.413 287 R N 0.534 121.096 120.500 0.103 0.000 2.152 287 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 287 R C 2.300 178.574 176.300 -0.043 0.000 1.117 287 R CA 1.267 57.370 56.100 0.005 0.000 0.981 287 R CB -0.573 29.731 30.300 0.007 0.000 0.870 287 R HN 0.446 nan 8.270 nan 0.000 0.451 288 G N 0.418 109.216 108.800 -0.002 0.000 2.464 288 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.217 288 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.217 288 G C 1.488 175.932 174.900 -0.761 0.000 1.138 288 G CA 0.530 45.474 45.100 -0.260 0.000 0.793 288 G HN 0.355 nan 8.290 nan 0.000 0.539 289 A N 1.054 123.634 122.820 -0.401 0.000 1.877 289 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 289 A C 2.666 180.223 177.584 -0.046 0.000 1.186 289 A CA 2.329 54.254 52.037 -0.185 0.000 0.620 289 A CB -0.932 18.227 19.000 0.265 0.000 0.822 289 A HN 0.798 nan 8.150 nan 0.000 0.443 290 V N -1.557 118.309 119.914 -0.080 0.000 2.546 290 V HA -0.267 3.853 4.120 -0.001 0.000 0.254 290 V C 2.024 178.018 176.094 -0.167 0.000 1.076 290 V CA 2.124 64.315 62.300 -0.183 0.000 1.087 290 V CB -1.169 30.410 31.823 -0.407 0.000 0.674 290 V HN 0.556 nan 8.190 nan 0.000 0.470 291 R N -0.756 119.600 120.500 -0.241 0.000 2.299 291 R HA 0.137 4.476 4.340 -0.001 0.000 0.197 291 R C 0.976 176.957 176.300 -0.532 0.000 0.971 291 R CA 0.741 56.617 56.100 -0.374 0.000 1.030 291 R CB -0.136 29.892 30.300 -0.453 0.000 0.932 291 R HN 0.666 nan 8.270 nan 0.000 0.477 292 H N -0.466 118.558 119.070 -0.077 0.000 2.637 292 H HA 0.211 4.766 4.556 -0.001 0.000 0.245 292 H C -0.892 174.563 175.328 0.212 0.000 1.190 292 H CA -0.363 55.742 56.048 0.094 0.000 0.934 292 H CB 0.784 30.632 29.762 0.143 0.000 1.950 292 H HN -0.085 nan 8.280 nan 0.000 0.614 293 L N 2.228 123.563 121.223 0.186 0.000 2.349 293 L HA 0.275 4.614 4.340 -0.001 0.000 0.278 293 L C 0.172 177.108 176.870 0.111 0.000 0.996 293 L CA -0.809 54.147 54.840 0.194 0.000 0.825 293 L CB 1.348 43.526 42.059 0.197 0.000 1.243 293 L HN 0.137 nan 8.230 nan 0.000 0.412 294 N N 0.991 119.748 118.700 0.095 0.000 2.297 294 N HA -0.024 4.716 4.740 -0.001 0.000 0.232 294 N C 0.113 175.660 175.510 0.062 0.000 1.311 294 N CA -0.013 53.066 53.050 0.049 0.000 0.897 294 N CB 0.460 38.966 38.487 0.032 0.000 1.137 294 N HN 0.576 nan 8.380 nan 0.000 0.449 295 S N -0.545 115.181 115.700 0.044 0.000 2.546 295 S HA 0.262 4.731 4.470 -0.001 0.000 0.290 295 S C 1.237 175.876 174.600 0.066 0.000 1.290 295 S CA 0.585 58.815 58.200 0.051 0.000 1.069 295 S CB -0.589 62.632 63.200 0.035 0.000 0.846 295 S HN 0.747 nan 8.310 nan 0.000 0.495 296 G N 3.356 112.206 108.800 0.083 0.000 2.168 296 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.263 296 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.263 296 G C 0.546 175.503 174.900 0.094 0.000 0.977 296 G CA 0.197 45.349 45.100 0.087 0.000 0.659 296 G HN 1.254 nan 8.290 nan 0.000 0.533 297 G N -0.770 108.095 108.800 0.108 0.000 2.634 297 G HA2 0.538 4.498 3.960 -0.001 0.000 0.255 297 G HA3 0.538 4.498 3.960 -0.001 0.000 0.255 297 G C -0.205 174.766 174.900 0.118 0.000 1.205 297 G CA -0.147 45.025 45.100 0.121 0.000 0.884 297 G HN 0.458 nan 8.290 nan 0.000 0.549 298 E N -1.013 119.252 120.200 0.108 0.000 2.238 298 E HA 0.378 4.727 4.350 -0.001 0.000 0.267 298 E C -1.230 175.400 176.600 0.050 0.000 0.887 298 E CA -0.801 55.633 56.400 0.057 0.000 0.769 298 E CB 2.552 32.278 29.700 0.042 0.000 1.187 298 E HN 0.258 nan 8.360 nan 0.000 0.416 299 L N 2.773 123.972 121.223 -0.040 0.000 2.296 299 L HA 0.442 4.781 4.340 -0.001 0.000 0.286 299 L C -1.058 175.764 176.870 -0.081 0.000 1.023 299 L CA -0.176 54.639 54.840 -0.042 0.000 0.812 299 L CB 0.794 42.781 42.059 -0.119 0.000 1.223 299 L HN 0.441 nan 8.230 nan 0.000 0.421 300 R N 6.459 126.937 120.500 -0.036 0.000 2.513 300 R HA 0.683 5.022 4.340 -0.001 0.000 0.301 300 R C -1.332 174.934 176.300 -0.057 0.000 0.968 300 R CA -0.626 55.443 56.100 -0.051 0.000 0.872 300 R CB 1.817 32.085 30.300 -0.054 0.000 1.177 300 R HN 0.650 nan 8.270 nan 0.000 0.444 301 I N 2.566 123.102 120.570 -0.057 0.000 2.498 301 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 301 I C -0.572 175.488 176.117 -0.095 0.000 1.032 301 I CA -1.182 60.060 61.300 -0.096 0.000 1.073 301 I CB 2.300 40.198 38.000 -0.170 0.000 1.251 301 I HN 0.213 nan 8.210 nan 0.000 0.426 302 V N 5.910 125.752 119.914 -0.121 0.000 2.483 302 V HA 0.955 5.074 4.120 -0.001 0.000 0.295 302 V C -0.378 175.706 176.094 -0.017 0.000 1.035 302 V CA 0.035 62.274 62.300 -0.102 0.000 0.896 302 V CB 1.436 33.164 31.823 -0.159 0.000 0.986 302 V HN 0.955 nan 8.190 nan 0.000 0.447 303 A N 4.606 127.507 122.820 0.135 0.000 2.597 303 A HA 0.556 4.875 4.320 -0.001 0.000 0.292 303 A C -0.730 177.082 177.584 0.381 0.000 1.057 303 A CA -0.494 51.711 52.037 0.281 0.000 0.674 303 A CB 0.935 19.952 19.000 0.028 0.000 1.278 303 A HN 1.285 nan 8.150 nan 0.000 0.416 304 N N 0.824 119.737 118.700 0.355 0.000 2.412 304 N HA 0.296 5.035 4.740 -0.001 0.000 0.254 304 N C 1.130 176.802 175.510 0.270 0.000 1.232 304 N CA 0.739 53.873 53.050 0.140 0.000 0.880 304 N CB 1.215 39.856 38.487 0.257 0.000 1.076 304 N HN 1.089 nan 8.380 nan 0.000 0.458 305 A N 3.481 126.408 122.820 0.179 0.000 2.125 305 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 305 A C 1.688 179.427 177.584 0.259 0.000 1.156 305 A CA 0.749 52.926 52.037 0.234 0.000 0.671 305 A CB -0.995 18.093 19.000 0.145 0.000 0.794 305 A HN 0.832 nan 8.150 nan 0.000 0.459 306 F N 0.205 120.250 119.950 0.159 0.000 2.325 306 F HA 0.164 4.690 4.527 -0.001 0.000 0.299 306 F C 0.620 176.508 175.800 0.147 0.000 1.090 306 F CA 0.072 58.161 58.000 0.149 0.000 1.392 306 F CB -0.216 38.884 39.000 0.168 0.000 1.053 306 F HN 0.051 nan 8.300 nan 0.000 0.521 307 L N 2.047 123.343 121.223 0.121 0.000 2.464 307 L HA 0.149 4.488 4.340 -0.001 0.000 0.264 307 L C -1.327 175.458 176.870 -0.142 0.000 1.199 307 L CA -1.410 53.409 54.840 -0.035 0.000 0.818 307 L CB -0.228 41.937 42.059 0.176 0.000 1.102 307 L HN -0.056 nan 8.230 nan 0.000 0.473 308 P HA -0.039 nan 4.420 nan 0.000 0.258 308 P C 0.429 177.497 177.300 -0.386 0.000 1.559 308 P CA 0.483 63.387 63.100 -0.326 0.000 0.855 308 P CB -0.107 31.404 31.700 -0.316 0.000 1.594 309 Y N 0.929 121.077 120.300 -0.254 0.000 2.263 309 Y HA -0.047 4.502 4.550 -0.002 0.000 0.292 309 Y C -0.213 175.331 175.900 -0.594 0.000 1.130 309 Y CA 1.265 59.125 58.100 -0.400 0.000 1.179 309 Y CB -2.216 35.942 38.460 -0.504 0.000 0.998 309 Y HN 0.205 nan 8.280 nan 0.000 0.532 310 P HA -0.155 nan 4.420 nan 0.000 0.215 310 P C 0.999 178.098 177.300 -0.335 0.000 1.157 310 P CA 2.051 64.766 63.100 -0.642 0.000 0.874 310 P CB 0.079 31.652 31.700 -0.212 0.000 0.790 311 D N -0.994 119.301 120.400 -0.175 0.000 2.117 311 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 311 D C 2.017 178.268 176.300 -0.082 0.000 0.982 311 D CA 0.980 54.929 54.000 -0.085 0.000 0.828 311 D CB -0.725 40.030 40.800 -0.075 0.000 0.967 311 D HN -0.026 nan 8.370 nan 0.000 0.464 312 V N 1.075 120.913 119.914 -0.125 0.000 2.407 312 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 312 V C 2.444 178.533 176.094 -0.009 0.000 1.055 312 V CA 0.918 63.174 62.300 -0.073 0.000 1.049 312 V CB -0.275 31.487 31.823 -0.102 0.000 0.662 312 V HN 0.137 nan 8.190 nan 0.000 0.455 313 L N 0.143 121.314 121.223 -0.087 0.000 1.994 313 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 313 L C 2.249 179.197 176.870 0.130 0.000 1.071 313 L CA 1.926 56.750 54.840 -0.027 0.000 0.745 313 L CB -1.246 40.562 42.059 -0.418 0.000 0.892 313 L HN 0.336 nan 8.230 nan 0.000 0.431 314 D N -0.756 119.700 120.400 0.093 0.000 2.123 314 D HA -0.241 4.399 4.640 -0.001 0.000 0.196 314 D C 2.074 178.466 176.300 0.152 0.000 0.992 314 D CA 1.302 55.423 54.000 0.202 0.000 0.833 314 D CB -0.006 40.911 40.800 0.194 0.000 0.954 314 D HN 0.475 nan 8.370 nan 0.000 0.455 315 E N 0.009 120.261 120.200 0.086 0.000 2.085 315 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 315 E C 1.573 178.197 176.600 0.040 0.000 0.994 315 E CA 1.653 58.084 56.400 0.051 0.000 0.801 315 E CB 0.153 29.863 29.700 0.016 0.000 0.743 315 E HN 0.151 nan 8.360 nan 0.000 0.453 316 T N -0.556 114.033 114.554 0.059 0.000 2.852 316 T HA -0.013 4.336 4.350 -0.001 0.000 0.256 316 T C 1.089 175.678 174.700 -0.186 0.000 1.038 316 T CA 0.991 63.053 62.100 -0.064 0.000 1.141 316 T CB -0.171 68.659 68.868 -0.063 0.000 0.869 316 T HN 0.149 nan 8.240 nan 0.000 0.439 317 F N 0.463 120.433 119.950 0.034 0.000 2.721 317 F HA 0.444 4.970 4.527 -0.001 0.000 0.301 317 F C 2.038 177.933 175.800 0.157 0.000 1.096 317 F CA 0.075 58.111 58.000 0.061 0.000 1.308 317 F CB -0.051 38.948 39.000 -0.001 0.000 1.086 317 F HN 0.353 nan 8.300 nan 0.000 0.587 318 G N 0.716 109.702 108.800 0.311 0.000 2.420 318 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.221 318 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.221 318 G C 0.156 175.334 174.900 0.462 0.000 1.117 318 G CA 0.175 45.471 45.100 0.327 0.000 0.657 318 G HN 0.438 nan 8.290 nan 0.000 0.512 319 F N 0.489 120.559 119.950 0.200 0.000 2.817 319 F HA 0.839 5.365 4.527 -0.001 0.000 0.317 319 F C -0.803 175.132 175.800 0.225 0.000 1.168 319 F CA -0.956 57.152 58.000 0.180 0.000 0.911 319 F CB 0.523 39.565 39.000 0.070 0.000 1.337 319 F HN 0.932 nan 8.300 nan 0.000 0.464 320 H N -1.366 117.469 119.070 -0.391 0.000 2.948 320 H HA 0.695 5.250 4.556 -0.001 0.000 0.315 320 H C -2.004 173.222 175.328 -0.170 0.000 1.360 320 H CA -0.925 54.844 56.048 -0.464 0.000 1.125 320 H CB 1.897 31.519 29.762 -0.233 0.000 1.844 320 H HN 0.797 nan 8.280 nan 0.000 0.529 321 E N 0.373 120.488 120.200 -0.142 0.000 2.312 321 E HA 0.505 4.854 4.350 -0.001 0.000 0.267 321 E C -1.057 175.607 176.600 0.106 0.000 0.894 321 E CA -1.268 55.099 56.400 -0.055 0.000 0.773 321 E CB 3.441 33.127 29.700 -0.024 0.000 1.241 321 E HN 0.284 nan 8.360 nan 0.000 0.432 322 V N 3.598 123.555 119.914 0.072 0.000 2.328 322 V HA 0.154 4.273 4.120 -0.001 0.000 0.278 322 V C 0.853 176.936 176.094 -0.018 0.000 1.021 322 V CA -0.210 62.109 62.300 0.031 0.000 0.838 322 V CB 0.506 32.344 31.823 0.024 0.000 0.999 322 V HN 0.685 nan 8.190 nan 0.000 0.447 323 I N 1.769 122.313 120.570 -0.043 0.000 3.645 323 I HA 0.688 4.857 4.170 -0.001 0.000 0.300 323 I C 0.734 176.820 176.117 -0.052 0.000 1.260 323 I CA 0.329 61.605 61.300 -0.040 0.000 1.365 323 I CB 0.393 38.370 38.000 -0.038 0.000 1.077 323 I HN 0.521 nan 8.210 nan 0.000 0.439 324 A N 0.679 123.453 122.820 -0.077 0.000 2.589 324 A HA 0.762 5.081 4.320 -0.001 0.000 0.296 324 A C -1.112 176.426 177.584 -0.076 0.000 1.062 324 A CA -0.434 51.562 52.037 -0.068 0.000 0.686 324 A CB 1.812 20.769 19.000 -0.073 0.000 1.282 324 A HN 0.320 nan 8.150 nan 0.000 0.404 325 Q N -0.396 119.379 119.800 -0.041 0.000 2.462 325 Q HA 0.742 5.081 4.340 -0.001 0.000 0.285 325 Q C -0.635 175.371 176.000 0.011 0.000 1.035 325 Q CA -0.338 55.453 55.803 -0.021 0.000 0.799 325 Q CB 2.931 31.657 28.738 -0.020 0.000 1.452 325 Q HN 1.097 nan 8.270 nan 0.000 0.404 326 T N -3.475 111.103 114.554 0.041 0.000 2.618 326 T HA 0.465 4.814 4.350 -0.001 0.000 0.286 326 T C 0.797 175.517 174.700 0.033 0.000 1.027 326 T CA -0.090 62.042 62.100 0.053 0.000 1.063 326 T CB 0.598 69.531 68.868 0.109 0.000 1.440 326 T HN 0.622 nan 8.240 nan 0.000 0.505 327 G N -0.818 107.998 108.800 0.026 0.000 2.625 327 G HA2 0.311 4.270 3.960 -0.001 0.000 0.214 327 G HA3 0.311 4.270 3.960 -0.001 0.000 0.214 327 G C 1.220 176.084 174.900 -0.060 0.000 1.132 327 G CA 1.108 46.203 45.100 -0.009 0.000 0.782 327 G HN 1.137 nan 8.290 nan 0.000 0.538 328 R N -1.240 119.200 120.500 -0.100 0.000 2.871 328 R HA 0.510 4.849 4.340 -0.001 0.000 0.176 328 R C 0.326 176.399 176.300 -0.379 0.000 0.830 328 R CA 0.079 55.995 56.100 -0.307 0.000 1.160 328 R CB 0.192 nan 30.300 nan 0.000 1.614 328 R HN 0.175 nan 8.270 nan 0.000 0.596 329 F N 1.660 121.607 119.950 -0.006 0.000 2.399 329 F HA 0.670 5.196 4.527 -0.002 0.000 0.328 329 F C 0.397 176.139 175.800 -0.097 0.000 1.084 329 F CA -0.729 57.253 58.000 -0.031 0.000 1.053 329 F CB 2.028 41.002 39.000 -0.043 0.000 1.209 329 F HN -0.069 nan 8.300 nan 0.000 0.502 330 K N 1.143 121.557 120.400 0.025 0.000 2.422 330 K HA 0.632 4.951 4.320 -0.001 0.000 0.251 330 K C -1.628 174.729 176.600 -0.405 0.000 0.933 330 K CA -0.951 55.173 56.287 -0.271 0.000 0.798 330 K CB 2.820 34.990 32.500 -0.550 0.000 1.238 330 K HN 0.289 nan 8.250 nan 0.000 0.428 331 V N 3.671 123.372 119.914 -0.355 0.000 2.350 331 V HA 0.283 4.403 4.120 -0.001 0.000 0.276 331 V C -0.968 174.932 176.094 -0.322 0.000 1.028 331 V CA -0.702 61.430 62.300 -0.281 0.000 0.860 331 V CB 0.130 31.857 31.823 -0.160 0.000 0.990 331 V HN 0.577 nan 8.190 nan 0.000 0.453 332 Y N 3.291 123.553 120.300 -0.064 0.000 2.334 332 Y HA 0.756 5.305 4.550 -0.001 0.000 0.328 332 Y C 0.695 176.535 175.900 -0.099 0.000 1.130 332 Y CA -0.535 57.536 58.100 -0.049 0.000 1.163 332 Y CB 1.115 39.526 38.460 -0.081 0.000 1.207 332 Y HN 0.642 nan 8.280 nan 0.000 0.471 333 R N 1.058 121.600 120.500 0.069 0.000 2.621 333 R HA 0.910 5.249 4.340 -0.001 0.000 0.292 333 R C -1.543 174.649 176.300 -0.180 0.000 0.969 333 R CA -0.577 55.485 56.100 -0.064 0.000 0.887 333 R CB 1.097 31.364 30.300 -0.055 0.000 1.180 333 R HN 0.997 nan 8.270 nan 0.000 0.450 334 A N 0.825 123.445 122.820 -0.333 0.000 2.422 334 A HA 0.929 5.248 4.320 -0.001 0.000 0.302 334 A C -0.099 177.249 177.584 -0.394 0.000 1.041 334 A CA 0.141 51.829 52.037 -0.582 0.000 0.708 334 A CB 0.926 19.162 19.000 -1.273 0.000 1.257 334 A HN 2.238 nan 8.150 nan 0.000 0.414 335 I N 0.000 120.460 120.570 -0.183 0.000 2.984 335 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 335 I CA 0.000 61.325 61.300 0.042 0.000 1.566 335 I CB 0.000 38.041 38.000 0.068 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494