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 1aei_1_E DATA FIRST_RESID 2 DATA SEQUENCE VVQGTVKPHA SFNSREDAET LRKAMKGIGT DEKSITHILA TRSNAQRQQI DATA SEQUENCE KTDYTTLFGK HLEDELKSEL SGNYEAAALA LLRKPDEFLA EQLHAAMKGL DATA SEQUENCE GTDENALIDI LCTQSNAQIH AIKAAFKLLY KEDLEKEIIS ETSGNFQRLL DATA SEQUENCE VSMLQGGRKE DEPVNAAHAA EDAAAIYQAG EGQIGTDESR FNAVLATRSY DATA SEQUENCE PQLHQIFHEY SKISNKTILQ AIENEFSGDI KNGLLAIVKS VENRFAYFAE DATA SEQUENCE RLHHAMKGLG TSDKTLIRIL VSRSEIDLAN IKETFQAMYG KSLYEFIADD DATA SEQUENCE CSGDYKDLLL QITGH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.111 176.094 0.028 0.000 1.182 2 V CA 0.000 62.321 62.300 0.035 0.000 1.235 2 V CB 0.000 31.835 31.823 0.019 0.000 1.184 3 V N 5.393 125.338 119.914 0.052 0.000 2.417 3 V HA 0.648 nan 4.120 nan 0.000 0.291 3 V C -2.219 173.888 176.094 0.023 0.000 1.024 3 V CA -0.911 61.417 62.300 0.047 0.000 0.861 3 V CB 1.205 33.147 31.823 0.197 0.000 0.985 3 V HN 0.156 8.381 8.190 0.058 0.000 0.436 4 Q N 6.214 126.001 119.800 -0.021 0.000 2.522 4 Q HA 0.415 nan 4.340 nan 0.000 0.285 4 Q C -1.959 174.020 176.000 -0.034 0.000 0.982 4 Q CA -1.467 54.327 55.803 -0.015 0.000 0.805 4 Q CB 4.088 32.816 28.738 -0.016 0.000 1.457 4 Q HN 0.309 8.767 8.270 -0.071 -0.230 0.394 5 G N -1.818 106.969 108.800 -0.023 0.000 2.557 5 G HA2 0.414 nan 3.960 nan 0.000 0.302 5 G HA3 0.414 nan 3.960 nan 0.000 0.302 5 G C -0.531 174.351 174.900 -0.030 0.000 1.311 5 G CA -0.716 44.366 45.100 -0.030 0.000 1.030 5 G HN 0.190 8.472 8.290 -0.015 0.000 0.509 6 T N -5.063 109.473 114.554 -0.030 0.000 3.060 6 T HA 0.087 nan 4.350 nan 0.000 0.249 6 T C 0.294 174.982 174.700 -0.019 0.000 1.079 6 T CA 0.273 62.361 62.100 -0.021 0.000 1.013 6 T CB 0.242 69.099 68.868 -0.018 0.000 0.975 6 T HN -0.001 8.218 8.240 -0.035 0.000 0.518 7 V N 4.183 124.080 119.914 -0.028 0.000 2.448 7 V HA 0.185 nan 4.120 nan 0.000 0.295 7 V C -1.364 174.711 176.094 -0.032 0.000 1.025 7 V CA -0.778 61.503 62.300 -0.032 0.000 0.859 7 V CB 0.854 32.648 31.823 -0.049 0.000 0.988 7 V HN -0.512 7.659 8.190 -0.032 0.000 0.431 8 K N 7.491 127.876 120.400 -0.025 0.000 2.270 8 K HA 0.455 nan 4.320 nan 0.000 0.255 8 K C -2.347 174.236 176.600 -0.029 0.000 0.936 8 K CA -3.696 52.576 56.287 -0.025 0.000 0.809 8 K CB 2.415 34.907 32.500 -0.014 0.000 1.131 8 K HN 0.218 8.456 8.250 -0.019 0.000 0.427 9 P HA -0.156 nan 4.420 nan 0.000 0.260 9 P C -1.082 176.209 177.300 -0.015 0.000 1.172 9 P CA 0.396 63.460 63.100 -0.060 0.000 0.760 9 P CB 0.220 31.874 31.700 -0.076 0.000 0.773 10 H N 7.004 126.020 119.070 -0.090 0.000 3.070 10 H HA -0.200 nan 4.556 nan 0.000 0.313 10 H C -1.133 174.224 175.328 0.048 0.000 0.997 10 H CA 0.522 56.564 56.048 -0.011 0.000 1.438 10 H CB 0.803 30.573 29.762 0.014 0.000 1.455 10 H HN -0.241 8.311 8.280 0.029 -0.255 0.575 11 A N 5.759 128.319 122.820 -0.433 0.000 2.363 11 A HA 0.022 nan 4.320 nan 0.000 0.270 11 A C -0.932 176.496 177.584 -0.260 0.000 1.121 11 A CA 0.154 52.047 52.037 -0.239 0.000 0.800 11 A CB 0.453 19.343 19.000 -0.183 0.000 1.052 11 A HN 0.147 7.941 8.150 -0.594 0.000 0.493 12 S N -0.982 114.710 115.700 -0.012 0.000 3.625 12 S HA -0.399 nan 4.470 nan 0.000 0.426 12 S C -1.660 173.085 174.600 0.242 0.000 0.884 12 S CA 0.216 58.459 58.200 0.072 0.000 1.322 12 S CB -0.584 62.632 63.200 0.026 0.000 0.905 12 S HN 0.373 8.695 8.310 0.019 0.000 0.586 13 F N 1.008 121.045 119.950 0.145 0.000 2.421 13 F HA 0.127 nan 4.527 nan 0.000 0.337 13 F C -1.996 173.868 175.800 0.107 0.000 1.105 13 F CA -1.442 56.687 58.000 0.216 0.000 1.049 13 F CB 1.668 40.773 39.000 0.175 0.000 1.139 13 F HN -0.374 8.107 8.300 0.300 0.000 0.479 14 N N 7.075 125.355 118.700 -0.701 0.000 2.519 14 N HA 0.220 nan 4.740 nan 0.000 0.286 14 N C -0.227 174.802 175.510 -0.802 0.000 1.079 14 N CA -1.439 51.199 53.050 -0.687 0.000 0.878 14 N CB 1.497 39.825 38.487 -0.265 0.000 1.375 14 N HN -0.216 7.893 8.380 -0.452 0.000 0.514 15 S N 6.859 122.015 115.700 -0.906 0.000 2.399 15 S HA -0.318 nan 4.470 nan 0.000 0.231 15 S C 1.623 176.143 174.600 -0.134 0.000 1.022 15 S CA 3.225 61.193 58.200 -0.387 0.000 0.983 15 S CB 0.183 63.321 63.200 -0.103 0.000 0.803 15 S HN 0.506 8.299 8.310 -0.861 0.000 0.480 16 R N 1.172 121.583 120.500 -0.147 0.000 2.073 16 R HA -0.326 nan 4.340 nan 0.000 0.234 16 R C 1.531 177.802 176.300 -0.048 0.000 1.134 16 R CA 3.701 59.747 56.100 -0.089 0.000 0.952 16 R CB -0.053 30.187 30.300 -0.100 0.000 0.850 16 R HN -0.403 7.862 8.270 -0.197 -0.113 0.433 17 E N -1.270 118.889 120.200 -0.069 0.000 2.106 17 E HA -0.303 nan 4.350 nan 0.000 0.192 17 E C 2.373 178.987 176.600 0.024 0.000 0.984 17 E CA 3.006 59.393 56.400 -0.020 0.000 0.806 17 E CB -0.332 29.344 29.700 -0.041 0.000 0.750 17 E HN -0.717 7.772 8.360 -0.125 -0.204 0.458 18 D N -0.063 120.343 120.400 0.011 0.000 2.117 18 D HA -0.242 nan 4.640 nan 0.000 0.197 18 D C 2.216 178.605 176.300 0.149 0.000 0.987 18 D CA 3.223 57.271 54.000 0.080 0.000 0.829 18 D CB -0.589 40.280 40.800 0.115 0.000 0.961 18 D HN -0.139 8.192 8.370 -0.065 0.000 0.460 19 A N -0.372 122.555 122.820 0.178 0.000 1.902 19 A HA -0.264 nan 4.320 nan 0.000 0.217 19 A C 2.192 180.005 177.584 0.382 0.000 1.181 19 A CA 3.209 55.452 52.037 0.343 0.000 0.623 19 A CB -0.693 18.466 19.000 0.265 0.000 0.818 19 A HN 0.064 8.280 8.150 0.110 0.000 0.443 20 E N -2.835 117.512 120.200 0.245 0.000 2.072 20 E HA -0.304 nan 4.350 nan 0.000 0.191 20 E C 3.299 179.994 176.600 0.159 0.000 0.985 20 E CA 3.232 59.775 56.400 0.238 0.000 0.801 20 E CB -0.187 29.603 29.700 0.150 0.000 0.750 20 E HN -0.080 8.375 8.360 0.158 0.000 0.452 21 T N 4.056 118.688 114.554 0.129 0.000 2.720 21 T HA -0.224 nan 4.350 nan 0.000 0.268 21 T C 2.020 176.785 174.700 0.108 0.000 1.037 21 T CA 4.597 66.757 62.100 0.100 0.000 1.144 21 T CB -0.484 68.439 68.868 0.092 0.000 0.864 21 T HN 0.044 8.358 8.240 0.123 0.000 0.444 22 L N 0.788 122.102 121.223 0.152 0.000 2.056 22 L HA -0.394 nan 4.340 nan 0.000 0.207 22 L C 1.745 178.706 176.870 0.152 0.000 1.078 22 L CA 3.224 58.145 54.840 0.136 0.000 0.749 22 L CB -0.583 41.554 42.059 0.129 0.000 0.901 22 L HN -0.082 8.257 8.230 0.182 0.000 0.433 23 R N -0.932 119.692 120.500 0.206 0.000 2.083 23 R HA -0.394 nan 4.340 nan 0.000 0.237 23 R C 2.385 178.656 176.300 -0.048 0.000 1.137 23 R CA 3.254 59.349 56.100 -0.009 0.000 0.951 23 R CB -0.417 29.611 30.300 -0.453 0.000 0.851 23 R HN -0.321 8.137 8.270 0.313 0.000 0.434 24 K N -1.083 119.312 120.400 -0.010 0.000 2.063 24 K HA -0.247 nan 4.320 nan 0.000 0.208 24 K C 2.326 178.931 176.600 0.008 0.000 1.048 24 K CA 2.493 58.776 56.287 -0.005 0.000 0.928 24 K CB -0.606 31.904 32.500 0.016 0.000 0.713 24 K HN -0.225 8.044 8.250 0.031 0.000 0.442 25 A N -2.821 120.016 122.820 0.029 0.000 2.024 25 A HA -0.180 nan 4.320 nan 0.000 0.220 25 A C 1.157 178.755 177.584 0.023 0.000 1.164 25 A CA 2.864 54.920 52.037 0.032 0.000 0.643 25 A CB -0.195 18.834 19.000 0.049 0.000 0.806 25 A HN 0.074 8.176 8.150 0.045 0.075 0.451 26 M N -3.932 115.676 119.600 0.014 0.000 2.514 26 M HA -0.086 nan 4.480 nan 0.000 0.258 26 M C 0.868 177.164 176.300 -0.007 0.000 1.159 26 M CA 0.356 55.661 55.300 0.008 0.000 1.116 26 M CB 1.093 33.697 32.600 0.007 0.000 1.333 26 M HN -0.743 7.412 8.290 0.013 0.142 0.487 27 K N 0.288 120.673 120.400 -0.024 0.000 2.550 27 K HA -0.196 nan 4.320 nan 0.000 0.280 27 K C 0.191 176.780 176.600 -0.018 0.000 0.987 27 K CA 1.612 57.878 56.287 -0.035 0.000 1.048 27 K CB 0.277 32.747 32.500 -0.049 0.000 0.879 27 K HN -0.538 7.696 8.250 -0.027 0.000 0.491 28 G N 3.176 111.965 108.800 -0.018 0.000 2.693 28 G HA2 -0.323 nan 3.960 nan 0.000 0.226 28 G HA3 -0.323 nan 3.960 nan 0.000 0.226 28 G C -1.505 173.392 174.900 -0.005 0.000 1.354 28 G CA -0.476 44.618 45.100 -0.010 0.000 0.873 28 G HN 0.113 8.389 8.290 -0.024 0.000 0.562 29 I N 1.706 122.274 120.570 -0.003 0.000 2.638 29 I HA 0.450 nan 4.170 nan 0.000 0.286 29 I C 1.207 177.325 176.117 0.002 0.000 1.088 29 I CA 2.552 63.852 61.300 -0.000 0.000 1.397 29 I CB 0.799 38.798 38.000 -0.000 0.000 1.414 29 I HN 1.043 9.251 8.210 -0.004 0.000 0.566 30 G N 6.826 115.629 108.800 0.005 0.000 2.750 30 G HA2 -0.225 nan 3.960 nan 0.000 0.228 30 G HA3 -0.225 nan 3.960 nan 0.000 0.228 30 G C -2.010 172.898 174.900 0.012 0.000 1.367 30 G CA -0.494 44.610 45.100 0.007 0.000 0.871 30 G HN 0.349 8.642 8.290 0.005 0.000 0.560 31 T N 0.640 115.204 114.554 0.017 0.000 2.942 31 T HA 0.121 nan 4.350 nan 0.000 0.327 31 T C -1.753 172.964 174.700 0.027 0.000 1.360 31 T CA -0.409 61.709 62.100 0.030 0.000 1.055 31 T CB 3.579 72.478 68.868 0.052 0.000 1.261 31 T HN -0.295 7.953 8.240 0.013 0.000 0.485 32 D N 2.582 123.003 120.400 0.035 0.000 2.472 32 D HA 0.276 nan 4.640 nan 0.000 0.234 32 D C 0.079 176.409 176.300 0.051 0.000 1.088 32 D CA -2.493 51.524 54.000 0.028 0.000 0.882 32 D CB 0.880 41.694 40.800 0.024 0.000 1.037 32 D HN 0.335 8.625 8.370 0.039 0.103 0.520 33 E N 5.816 126.036 120.200 0.034 0.000 2.208 33 E HA -0.324 nan 4.350 nan 0.000 0.193 33 E C 1.609 178.243 176.600 0.056 0.000 0.988 33 E CA 3.364 59.796 56.400 0.054 0.000 0.828 33 E CB -0.064 29.558 29.700 -0.130 0.000 0.763 33 E HN 0.131 8.495 8.360 0.005 0.000 0.478 34 K N -0.929 119.482 120.400 0.018 0.000 2.097 34 K HA -0.255 nan 4.320 nan 0.000 0.206 34 K C 2.490 179.139 176.600 0.082 0.000 1.049 34 K CA 2.788 59.093 56.287 0.030 0.000 0.933 34 K CB -0.589 31.910 32.500 -0.001 0.000 0.717 34 K HN -0.462 7.872 8.250 0.007 -0.080 0.442 35 S N -0.085 115.661 115.700 0.076 0.000 2.387 35 S HA -0.229 nan 4.470 nan 0.000 0.226 35 S C 1.777 176.458 174.600 0.135 0.000 1.026 35 S CA 3.111 61.372 58.200 0.102 0.000 0.972 35 S CB -0.275 62.967 63.200 0.070 0.000 0.814 35 S HN -0.720 7.846 8.310 0.052 -0.225 0.477 36 I N 1.617 122.266 120.570 0.131 0.000 2.193 36 I HA -0.514 nan 4.170 nan 0.000 0.240 36 I C 1.143 177.346 176.117 0.144 0.000 1.084 36 I CA 4.546 65.921 61.300 0.124 0.000 1.365 36 I CB 0.036 38.120 38.000 0.139 0.000 1.064 36 I HN -0.635 7.570 8.210 0.129 0.083 0.410 37 T N 1.889 116.576 114.554 0.222 0.000 2.685 37 T HA -0.419 nan 4.350 nan 0.000 0.268 37 T C 1.987 176.765 174.700 0.130 0.000 1.034 37 T CA 5.263 67.484 62.100 0.202 0.000 1.149 37 T CB -0.726 68.260 68.868 0.196 0.000 0.860 37 T HN 0.302 8.709 8.240 0.279 0.000 0.449 38 H N 2.373 121.474 119.070 0.052 0.000 2.293 38 H HA -0.230 nan 4.556 nan 0.000 0.300 38 H C 1.859 177.190 175.328 0.006 0.000 1.082 38 H CA 3.764 59.828 56.048 0.027 0.000 1.308 38 H CB -0.019 29.757 29.762 0.023 0.000 1.375 38 H HN -0.386 8.024 8.280 0.235 0.010 0.495 39 I N -1.021 119.520 120.570 -0.048 0.000 2.179 39 I HA -0.522 nan 4.170 nan 0.000 0.242 39 I C 2.389 178.438 176.117 -0.114 0.000 1.088 39 I CA 3.972 65.207 61.300 -0.109 0.000 1.357 39 I CB -0.031 37.978 38.000 0.014 0.000 1.051 39 I HN -0.507 7.762 8.210 0.098 0.000 0.409 40 L N -1.906 119.279 121.223 -0.064 0.000 1.994 40 L HA -0.365 nan 4.340 nan 0.000 0.208 40 L C 2.095 178.911 176.870 -0.092 0.000 1.071 40 L CA 3.055 57.851 54.840 -0.073 0.000 0.745 40 L CB -0.394 41.629 42.059 -0.061 0.000 0.892 40 L HN -0.322 7.892 8.230 -0.025 0.000 0.431 41 A N -3.341 119.430 122.820 -0.080 0.000 2.119 41 A HA -0.111 nan 4.320 nan 0.000 0.216 41 A C 0.667 178.188 177.584 -0.105 0.000 1.152 41 A CA 2.413 54.406 52.037 -0.074 0.000 0.708 41 A CB 0.031 19.011 19.000 -0.033 0.000 0.805 41 A HN -0.257 7.857 8.150 -0.060 0.000 0.460 42 T N -6.804 107.643 114.554 -0.178 0.000 3.214 42 T HA 0.260 nan 4.350 nan 0.000 0.264 42 T C -0.677 173.952 174.700 -0.118 0.000 1.012 42 T CA -1.490 60.514 62.100 -0.159 0.000 0.901 42 T CB -0.259 68.447 68.868 -0.269 0.000 1.070 42 T HN -0.514 7.463 8.240 -0.230 0.125 0.561 43 R N 0.217 120.637 120.500 -0.133 0.000 2.740 43 R HA 0.516 nan 4.340 nan 0.000 0.282 43 R C -1.619 174.588 176.300 -0.155 0.000 0.969 43 R CA -3.197 52.807 56.100 -0.159 0.000 0.918 43 R CB 3.156 33.343 30.300 -0.187 0.000 1.175 43 R HN -0.860 7.263 8.270 -0.132 0.068 0.464 44 S N 0.807 116.395 115.700 -0.187 0.000 2.645 44 S HA 0.192 nan 4.470 nan 0.000 0.266 44 S C 0.943 175.450 174.600 -0.155 0.000 1.258 44 S CA -1.126 56.988 58.200 -0.144 0.000 0.990 44 S CB 1.514 64.637 63.200 -0.127 0.000 0.967 44 S HN -0.002 8.414 8.310 -0.252 -0.257 0.556 45 N N 2.139 120.769 118.700 -0.117 0.000 2.205 45 N HA -0.380 nan 4.740 nan 0.000 0.186 45 N C 1.246 176.698 175.510 -0.096 0.000 1.015 45 N CA 3.479 56.467 53.050 -0.103 0.000 0.862 45 N CB -0.024 38.414 38.487 -0.081 0.000 0.986 45 N HN 0.130 8.884 8.380 -0.099 -0.433 0.429 46 A N -1.458 121.300 122.820 -0.102 0.000 1.929 46 A HA -0.165 nan 4.320 nan 0.000 0.216 46 A C 2.202 179.713 177.584 -0.123 0.000 1.176 46 A CA 2.610 54.596 52.037 -0.084 0.000 0.628 46 A CB -0.638 18.322 19.000 -0.068 0.000 0.816 46 A HN 0.288 8.358 8.150 -0.105 0.016 0.444 47 Q N -1.314 118.321 119.800 -0.274 0.000 2.084 47 Q HA -0.390 nan 4.340 nan 0.000 0.202 47 Q C 2.649 178.534 176.000 -0.191 0.000 0.978 47 Q CA 3.263 58.736 55.803 -0.550 0.000 0.844 47 Q CB -0.146 27.891 28.738 -1.168 0.000 0.898 47 Q HN -0.476 7.628 8.270 -0.276 0.000 0.426 48 R N -0.730 119.689 120.500 -0.135 0.000 2.096 48 R HA -0.362 nan 4.340 nan 0.000 0.235 48 R C 2.650 178.958 176.300 0.013 0.000 1.127 48 R CA 3.567 59.644 56.100 -0.038 0.000 0.968 48 R CB -0.312 29.946 30.300 -0.070 0.000 0.861 48 R HN -0.025 8.137 8.270 -0.180 0.000 0.440 49 Q N -1.876 117.925 119.800 0.000 0.000 2.167 49 Q HA -0.228 nan 4.340 nan 0.000 0.202 49 Q C 2.662 178.708 176.000 0.077 0.000 0.970 49 Q CA 2.288 58.109 55.803 0.030 0.000 0.855 49 Q CB -0.950 27.797 28.738 0.016 0.000 0.911 49 Q HN -0.269 7.894 8.270 -0.034 0.086 0.438 50 Q N 0.177 120.049 119.800 0.119 0.000 2.079 50 Q HA -0.257 nan 4.340 nan 0.000 0.200 50 Q C 2.595 178.717 176.000 0.203 0.000 0.974 50 Q CA 3.016 58.929 55.803 0.183 0.000 0.840 50 Q CB -0.015 28.909 28.738 0.311 0.000 0.898 50 Q HN -0.641 7.604 8.270 0.095 0.082 0.430 51 I N 0.738 121.461 120.570 0.256 0.000 2.208 51 I HA -0.597 nan 4.170 nan 0.000 0.245 51 I C 1.701 177.924 176.117 0.177 0.000 1.097 51 I CA 4.312 65.741 61.300 0.215 0.000 1.363 51 I CB -0.488 37.639 38.000 0.212 0.000 1.051 51 I HN 0.264 8.650 8.210 0.293 0.000 0.413 52 K N -0.706 119.774 120.400 0.133 0.000 2.063 52 K HA -0.403 nan 4.320 nan 0.000 0.208 52 K C 2.559 179.243 176.600 0.140 0.000 1.048 52 K CA 4.213 60.574 56.287 0.125 0.000 0.928 52 K CB -0.253 32.296 32.500 0.082 0.000 0.713 52 K HN -0.180 8.139 8.250 0.114 0.000 0.442 53 T N 2.158 116.775 114.554 0.105 0.000 2.821 53 T HA -0.235 nan 4.350 nan 0.000 0.267 53 T C 2.060 176.787 174.700 0.045 0.000 1.046 53 T CA 4.936 67.079 62.100 0.071 0.000 1.139 53 T CB -0.719 68.181 68.868 0.054 0.000 0.871 53 T HN -0.483 7.818 8.240 0.101 0.000 0.454 54 D N 2.588 123.021 120.400 0.056 0.000 2.144 54 D HA -0.182 nan 4.640 nan 0.000 0.200 54 D C 1.550 177.827 176.300 -0.038 0.000 0.978 54 D CA 3.527 57.520 54.000 -0.012 0.000 0.833 54 D CB -0.525 40.269 40.800 -0.010 0.000 0.961 54 D HN -0.374 8.044 8.370 0.080 0.000 0.470 55 Y N 0.263 120.561 120.300 -0.004 0.000 2.128 55 Y HA -0.477 nan 4.550 nan 0.000 0.284 55 Y C 1.782 177.686 175.900 0.007 0.000 1.154 55 Y CA 4.615 62.762 58.100 0.077 0.000 1.149 55 Y CB 0.129 38.676 38.460 0.145 0.000 0.976 55 Y HN 0.326 8.760 8.280 0.256 0.000 0.505 56 T N 0.758 115.382 114.554 0.117 0.000 2.821 56 T HA -0.344 nan 4.350 nan 0.000 0.267 56 T C 2.404 177.025 174.700 -0.132 0.000 1.046 56 T CA 4.654 66.723 62.100 -0.052 0.000 1.139 56 T CB -0.586 68.181 68.868 -0.169 0.000 0.871 56 T HN -0.344 7.999 8.240 0.172 0.000 0.454 57 T N 4.447 118.918 114.554 -0.139 0.000 2.896 57 T HA -0.115 nan 4.350 nan 0.000 0.263 57 T C 1.665 176.196 174.700 -0.281 0.000 1.050 57 T CA 3.512 65.513 62.100 -0.164 0.000 1.140 57 T CB -0.504 68.290 68.868 -0.122 0.000 0.877 57 T HN -0.131 7.970 8.240 -0.100 0.078 0.457 58 L N -0.729 120.205 121.223 -0.482 0.000 2.017 58 L HA -0.272 nan 4.340 nan 0.000 0.208 58 L C 1.487 177.823 176.870 -0.890 0.000 1.073 58 L CA 3.262 57.589 54.840 -0.854 0.000 0.745 58 L CB 0.407 41.574 42.059 -1.485 0.000 0.894 58 L HN 0.209 8.175 8.230 -0.441 0.000 0.432 59 F N -5.847 113.942 119.950 -0.269 0.000 2.706 59 F HA 0.152 nan 4.527 nan 0.000 0.308 59 F C 0.817 176.531 175.800 -0.144 0.000 1.095 59 F CA -0.837 57.015 58.000 -0.247 0.000 1.244 59 F CB 0.618 39.355 39.000 -0.438 0.000 1.063 59 F HN -0.077 7.892 8.300 -0.552 0.000 0.582 60 G N -0.879 107.906 108.800 -0.025 0.000 2.160 60 G HA2 -0.384 nan 3.960 nan 0.000 0.251 60 G HA3 -0.384 nan 3.960 nan 0.000 0.251 60 G C -1.007 173.891 174.900 -0.004 0.000 1.008 60 G CA 0.582 45.667 45.100 -0.026 0.000 0.724 60 G HN -0.182 7.952 8.290 -0.105 0.093 0.514 61 K N -1.063 119.356 120.400 0.031 0.000 2.502 61 K HA 0.199 nan 4.320 nan 0.000 0.257 61 K C -1.521 175.127 176.600 0.081 0.000 0.938 61 K CA -1.248 55.087 56.287 0.080 0.000 0.819 61 K CB 2.879 35.474 32.500 0.159 0.000 1.333 61 K HN -0.547 7.711 8.250 0.060 0.027 0.434 62 H N 2.497 121.667 119.070 0.167 0.000 2.582 62 H HA 0.097 nan 4.556 nan 0.000 0.345 62 H C 1.264 176.633 175.328 0.068 0.000 1.104 62 H CA 0.071 56.203 56.048 0.141 0.000 1.390 62 H CB 1.220 31.017 29.762 0.057 0.000 1.461 62 H HN 0.023 8.620 8.280 0.265 -0.159 0.551 63 L N 3.803 125.045 121.223 0.030 0.000 2.051 63 L HA -0.493 nan 4.340 nan 0.000 0.214 63 L C 1.208 177.980 176.870 -0.163 0.000 1.076 63 L CA 3.970 58.603 54.840 -0.344 0.000 0.758 63 L CB -0.004 41.833 42.059 -0.369 0.000 0.890 63 L HN 0.520 8.824 8.230 0.123 0.000 0.433 64 E N -2.502 117.677 120.200 -0.036 0.000 2.058 64 E HA -0.484 nan 4.350 nan 0.000 0.194 64 E C 1.994 178.580 176.600 -0.024 0.000 0.997 64 E CA 4.111 60.489 56.400 -0.038 0.000 0.801 64 E CB -1.056 28.633 29.700 -0.019 0.000 0.746 64 E HN 0.225 8.603 8.360 0.032 0.001 0.450 65 D N -1.302 119.114 120.400 0.028 0.000 2.144 65 D HA -0.238 nan 4.640 nan 0.000 0.199 65 D C 2.551 178.860 176.300 0.016 0.000 0.984 65 D CA 3.080 57.100 54.000 0.033 0.000 0.834 65 D CB -0.649 40.200 40.800 0.083 0.000 0.955 65 D HN -0.499 7.919 8.370 0.080 0.000 0.465 66 E N 0.014 120.216 120.200 0.003 0.000 2.047 66 E HA -0.229 nan 4.350 nan 0.000 0.191 66 E C 2.550 179.126 176.600 -0.041 0.000 0.987 66 E CA 2.843 59.237 56.400 -0.011 0.000 0.799 66 E CB -0.049 29.630 29.700 -0.036 0.000 0.752 66 E HN -0.757 7.586 8.360 0.003 0.018 0.449 67 L N -1.293 119.883 121.223 -0.079 0.000 2.141 67 L HA -0.348 nan 4.340 nan 0.000 0.209 67 L C 2.107 178.945 176.870 -0.053 0.000 1.094 67 L CA 2.990 57.783 54.840 -0.078 0.000 0.763 67 L CB -0.614 41.373 42.059 -0.120 0.000 0.908 67 L HN -0.093 8.075 8.230 -0.105 0.000 0.437 68 K N -0.643 119.733 120.400 -0.040 0.000 2.147 68 K HA -0.310 nan 4.320 nan 0.000 0.205 68 K C 1.958 178.552 176.600 -0.011 0.000 1.049 68 K CA 3.242 59.513 56.287 -0.026 0.000 0.936 68 K CB -0.167 32.322 32.500 -0.018 0.000 0.722 68 K HN 0.153 8.379 8.250 -0.040 0.000 0.446 69 S N -1.581 114.116 115.700 -0.005 0.000 2.371 69 S HA -0.130 nan 4.470 nan 0.000 0.224 69 S C 1.776 176.380 174.600 0.007 0.000 1.029 69 S CA 2.596 60.798 58.200 0.004 0.000 0.978 69 S CB 0.180 63.386 63.200 0.008 0.000 0.833 69 S HN -0.562 7.745 8.310 -0.006 0.000 0.466 70 E N 0.765 120.968 120.200 0.006 0.000 2.152 70 E HA -0.107 nan 4.350 nan 0.000 0.192 70 E C 0.502 177.124 176.600 0.037 0.000 0.983 70 E CA 1.919 58.330 56.400 0.019 0.000 0.818 70 E CB 0.699 30.410 29.700 0.018 0.000 0.758 70 E HN -0.380 7.979 8.360 -0.002 0.000 0.467 71 L N -2.424 118.815 121.223 0.027 0.000 2.335 71 L HA 0.200 nan 4.340 nan 0.000 0.268 71 L C -0.897 175.996 176.870 0.037 0.000 1.016 71 L CA -0.702 54.175 54.840 0.060 0.000 0.805 71 L CB 1.791 43.867 42.059 0.029 0.000 1.311 71 L HN 0.224 8.355 8.230 0.002 0.101 0.456 72 S N -1.381 114.355 115.700 0.060 0.000 2.579 72 S HA 0.133 nan 4.470 nan 0.000 0.272 72 S C 0.032 174.643 174.600 0.018 0.000 1.141 72 S CA -0.871 57.346 58.200 0.028 0.000 0.843 72 S CB 2.629 65.844 63.200 0.025 0.000 1.122 72 S HN -0.106 8.276 8.310 0.120 0.000 0.468 73 G N 3.558 112.347 108.800 -0.018 0.000 2.627 73 G HA2 -0.481 nan 3.960 nan 0.000 0.312 73 G HA3 -0.481 nan 3.960 nan 0.000 0.312 73 G C 0.534 175.366 174.900 -0.113 0.000 1.299 73 G CA 1.382 46.447 45.100 -0.058 0.000 0.989 73 G HN 0.585 8.865 8.290 -0.017 0.000 0.547 74 N N 1.719 120.280 118.700 -0.231 0.000 2.244 74 N HA -0.164 nan 4.740 nan 0.000 0.183 74 N C 1.764 177.085 175.510 -0.314 0.000 1.016 74 N CA 2.403 55.164 53.050 -0.481 0.000 0.866 74 N CB -0.307 37.478 38.487 -1.170 0.000 0.980 74 N HN 0.205 8.454 8.380 -0.218 0.000 0.430 75 Y N 0.995 121.179 120.300 -0.193 0.000 2.224 75 Y HA -0.361 nan 4.550 nan 0.000 0.289 75 Y C 1.451 177.338 175.900 -0.021 0.000 1.146 75 Y CA 2.440 60.536 58.100 -0.007 0.000 1.182 75 Y CB -0.033 38.443 38.460 0.028 0.000 0.983 75 Y HN -0.412 7.902 8.280 0.056 0.000 0.524 76 E N -0.435 119.694 120.200 -0.118 0.000 2.077 76 E HA -0.506 nan 4.350 nan 0.000 0.193 76 E C 2.009 178.520 176.600 -0.149 0.000 0.989 76 E CA 3.230 59.532 56.400 -0.163 0.000 0.800 76 E CB -0.215 29.441 29.700 -0.074 0.000 0.746 76 E HN -0.462 7.889 8.360 -0.016 0.000 0.452 77 A N -1.213 121.544 122.820 -0.105 0.000 1.873 77 A HA -0.229 nan 4.320 nan 0.000 0.215 77 A C 2.012 179.569 177.584 -0.044 0.000 1.186 77 A CA 3.087 55.091 52.037 -0.056 0.000 0.616 77 A CB -0.843 18.124 19.000 -0.055 0.000 0.823 77 A HN -0.448 7.637 8.150 -0.107 0.000 0.442 78 A N -2.150 120.647 122.820 -0.037 0.000 1.898 78 A HA -0.277 nan 4.320 nan 0.000 0.216 78 A C 1.929 179.445 177.584 -0.113 0.000 1.181 78 A CA 2.824 54.864 52.037 0.005 0.000 0.620 78 A CB -0.589 18.517 19.000 0.177 0.000 0.819 78 A HN -0.027 8.090 8.150 -0.054 0.000 0.442 79 A N -1.275 121.401 122.820 -0.239 0.000 1.898 79 A HA -0.207 nan 4.320 nan 0.000 0.216 79 A C 2.096 179.557 177.584 -0.205 0.000 1.181 79 A CA 2.859 54.721 52.037 -0.292 0.000 0.620 79 A CB -0.520 18.174 19.000 -0.510 0.000 0.819 79 A HN 0.051 8.020 8.150 -0.302 0.000 0.442 80 L N -2.093 119.029 121.223 -0.168 0.000 2.141 80 L HA -0.286 nan 4.340 nan 0.000 0.209 80 L C 2.028 178.823 176.870 -0.124 0.000 1.094 80 L CA 1.889 56.659 54.840 -0.117 0.000 0.763 80 L CB -0.948 41.067 42.059 -0.074 0.000 0.908 80 L HN -0.097 8.027 8.230 -0.176 0.000 0.437 81 A N -0.855 121.874 122.820 -0.152 0.000 1.933 81 A HA -0.234 nan 4.320 nan 0.000 0.218 81 A C 2.788 180.060 177.584 -0.520 0.000 1.175 81 A CA 2.900 54.728 52.037 -0.349 0.000 0.628 81 A CB -0.704 18.118 19.000 -0.297 0.000 0.814 81 A HN -0.042 7.954 8.150 -0.115 0.085 0.444 82 L N -1.901 119.127 121.223 -0.325 0.000 2.217 82 L HA -0.199 nan 4.340 nan 0.000 0.211 82 L C 1.370 178.119 176.870 -0.203 0.000 1.107 82 L CA 2.506 57.185 54.840 -0.267 0.000 0.783 82 L CB 0.055 42.000 42.059 -0.190 0.000 0.919 82 L HN -0.555 7.507 8.230 -0.250 0.019 0.442 83 L N -3.890 117.233 121.223 -0.166 0.000 2.418 83 L HA -0.161 nan 4.340 nan 0.000 0.218 83 L C 0.323 177.137 176.870 -0.093 0.000 1.125 83 L CA 0.610 55.383 54.840 -0.113 0.000 0.835 83 L CB -0.362 41.640 42.059 -0.094 0.000 0.953 83 L HN -0.932 7.195 8.230 -0.173 0.000 0.454 84 R N -1.123 119.310 120.500 -0.111 0.000 2.489 84 R HA -0.122 nan 4.340 nan 0.000 0.287 84 R C -0.260 176.025 176.300 -0.025 0.000 1.053 84 R CA -1.113 54.964 56.100 -0.038 0.000 1.036 84 R CB -0.451 29.877 30.300 0.047 0.000 0.966 84 R HN -0.895 7.164 8.270 -0.175 0.106 0.432 85 K N 5.008 125.413 120.400 0.008 0.000 2.436 85 K HA 0.036 nan 4.320 nan 0.000 0.275 85 K C -0.449 176.191 176.600 0.066 0.000 0.999 85 K CA -0.476 55.821 56.287 0.017 0.000 0.980 85 K CB 0.570 33.078 32.500 0.014 0.000 0.919 85 K HN -0.189 8.068 8.250 0.011 0.000 0.484 86 P HA -0.200 nan 4.420 nan 0.000 0.218 86 P C 0.065 177.467 177.300 0.169 0.000 1.149 86 P CA 2.477 65.649 63.100 0.120 0.000 0.817 86 P CB 0.109 31.852 31.700 0.073 0.000 0.785 87 D N -2.841 117.627 120.400 0.112 0.000 2.123 87 D HA -0.317 nan 4.640 nan 0.000 0.200 87 D C 1.941 178.304 176.300 0.105 0.000 0.976 87 D CA 3.027 57.086 54.000 0.098 0.000 0.831 87 D CB -1.568 39.273 40.800 0.068 0.000 0.974 87 D HN 0.373 8.764 8.370 0.084 0.029 0.469 88 E N 0.638 120.896 120.200 0.097 0.000 2.072 88 E HA -0.271 nan 4.350 nan 0.000 0.191 88 E C 2.230 178.910 176.600 0.133 0.000 0.985 88 E CA 2.435 58.878 56.400 0.071 0.000 0.801 88 E CB -0.269 29.450 29.700 0.032 0.000 0.750 88 E HN -0.873 7.540 8.360 0.087 0.000 0.452 89 F N 1.141 121.104 119.950 0.022 0.000 2.095 89 F HA -0.345 nan 4.527 nan 0.000 0.298 89 F C 1.039 176.885 175.800 0.077 0.000 1.104 89 F CA 3.352 61.374 58.000 0.038 0.000 1.232 89 F CB 0.071 39.084 39.000 0.022 0.000 0.987 89 F HN 0.142 8.621 8.300 0.297 0.000 0.475 90 L N -2.688 118.507 121.223 -0.048 0.000 2.109 90 L HA -0.413 nan 4.340 nan 0.000 0.207 90 L C 1.906 178.793 176.870 0.029 0.000 1.086 90 L CA 2.606 57.388 54.840 -0.098 0.000 0.760 90 L CB -0.557 41.510 42.059 0.014 0.000 0.910 90 L HN -0.748 7.555 8.230 0.122 0.000 0.437 91 A N -0.716 122.184 122.820 0.132 0.000 1.908 91 A HA -0.426 nan 4.320 nan 0.000 0.218 91 A C 1.790 179.602 177.584 0.381 0.000 1.181 91 A CA 3.384 55.608 52.037 0.311 0.000 0.627 91 A CB -1.131 18.027 19.000 0.264 0.000 0.818 91 A HN 0.155 8.373 8.150 0.114 0.000 0.445 92 E N -1.621 118.709 120.200 0.217 0.000 2.072 92 E HA -0.386 nan 4.350 nan 0.000 0.191 92 E C 2.413 179.095 176.600 0.138 0.000 0.985 92 E CA 3.194 59.735 56.400 0.235 0.000 0.801 92 E CB -0.065 29.715 29.700 0.134 0.000 0.750 92 E HN 0.036 8.467 8.360 0.119 0.000 0.452 93 Q N -1.255 118.516 119.800 -0.049 0.000 2.124 93 Q HA -0.274 nan 4.340 nan 0.000 0.202 93 Q C 2.901 178.920 176.000 0.032 0.000 0.977 93 Q CA 2.534 58.282 55.803 -0.092 0.000 0.850 93 Q CB -0.364 28.217 28.738 -0.262 0.000 0.901 93 Q HN 0.056 8.226 8.270 -0.167 0.000 0.429 94 L N -1.273 120.018 121.223 0.114 0.000 2.056 94 L HA -0.411 nan 4.340 nan 0.000 0.207 94 L C 1.943 178.911 176.870 0.163 0.000 1.078 94 L CA 2.990 57.912 54.840 0.136 0.000 0.749 94 L CB -0.485 41.674 42.059 0.166 0.000 0.901 94 L HN -0.201 8.109 8.230 0.133 0.000 0.433 95 H N 0.125 119.295 119.070 0.166 0.000 2.289 95 H HA -0.457 nan 4.556 nan 0.000 0.296 95 H C 1.612 176.913 175.328 -0.044 0.000 1.091 95 H CA 4.311 60.348 56.048 -0.018 0.000 1.274 95 H CB 0.076 29.615 29.762 -0.372 0.000 1.364 95 H HN -0.313 8.226 8.280 0.432 0.000 0.490 96 A N -2.084 120.745 122.820 0.014 0.000 2.019 96 A HA -0.285 nan 4.320 nan 0.000 0.219 96 A C 1.445 179.001 177.584 -0.047 0.000 1.164 96 A CA 2.575 54.597 52.037 -0.024 0.000 0.644 96 A CB -0.894 18.127 19.000 0.034 0.000 0.805 96 A HN -0.142 8.082 8.150 0.123 0.000 0.449 97 A N -2.472 120.334 122.820 -0.023 0.000 1.929 97 A HA -0.165 nan 4.320 nan 0.000 0.216 97 A C 2.078 179.645 177.584 -0.030 0.000 1.176 97 A CA 2.455 54.487 52.037 -0.009 0.000 0.628 97 A CB 0.033 19.044 19.000 0.020 0.000 0.816 97 A HN -0.364 7.674 8.150 -0.000 0.111 0.444 98 M N -2.663 116.898 119.600 -0.065 0.000 2.299 98 M HA -0.129 nan 4.480 nan 0.000 0.264 98 M C 2.143 178.373 176.300 -0.116 0.000 1.095 98 M CA 3.222 58.477 55.300 -0.076 0.000 1.165 98 M CB 0.887 33.443 32.600 -0.074 0.000 1.349 98 M HN -0.321 7.926 8.290 -0.072 0.000 0.446 99 K N -1.567 118.698 120.400 -0.225 0.000 2.827 99 K HA 0.076 nan 4.320 nan 0.000 0.222 99 K C 0.150 176.654 176.600 -0.158 0.000 1.114 99 K CA -1.195 54.950 56.287 -0.237 0.000 1.206 99 K CB -2.024 30.200 32.500 -0.459 0.000 1.035 99 K HN -0.269 7.807 8.250 -0.290 0.000 0.464 100 G N -1.273 107.467 108.800 -0.100 0.000 3.122 100 G HA2 0.221 nan 3.960 nan 0.000 0.180 100 G HA3 0.221 nan 3.960 nan 0.000 0.180 100 G C -1.309 173.567 174.900 -0.040 0.000 1.279 100 G CA -1.150 43.913 45.100 -0.061 0.000 0.987 100 G HN -0.416 7.749 8.290 -0.088 0.073 0.589 101 L N 2.330 123.536 121.223 -0.027 0.000 2.325 101 L HA -0.071 nan 4.340 nan 0.000 0.284 101 L C 0.452 177.312 176.870 -0.017 0.000 1.089 101 L CA 0.424 55.252 54.840 -0.019 0.000 0.836 101 L CB -0.362 41.689 42.059 -0.014 0.000 1.184 101 L HN 0.124 8.339 8.230 -0.025 0.000 0.444 102 G N 4.324 113.115 108.800 -0.015 0.000 2.584 102 G HA2 -0.205 nan 3.960 nan 0.000 0.229 102 G HA3 -0.205 nan 3.960 nan 0.000 0.229 102 G C -1.904 172.991 174.900 -0.009 0.000 1.320 102 G CA -0.639 44.455 45.100 -0.011 0.000 0.891 102 G HN 0.237 8.518 8.290 -0.016 0.000 0.573 103 T N 1.577 116.130 114.554 -0.000 0.000 2.993 103 T HA 0.193 nan 4.350 nan 0.000 0.312 103 T C -1.639 173.071 174.700 0.017 0.000 1.115 103 T CA -0.152 61.956 62.100 0.013 0.000 1.027 103 T CB 3.065 71.957 68.868 0.040 0.000 1.116 103 T HN 0.047 8.286 8.240 -0.002 0.000 0.464 104 D N 4.671 125.085 120.400 0.024 0.000 2.522 104 D HA 0.199 nan 4.640 nan 0.000 0.218 104 D C 0.289 176.626 176.300 0.062 0.000 1.149 104 D CA -2.394 51.626 54.000 0.032 0.000 0.981 104 D CB 0.080 40.898 40.800 0.030 0.000 1.041 104 D HN 0.029 8.304 8.370 0.019 0.106 0.518 105 E N 3.785 124.020 120.200 0.059 0.000 2.130 105 E HA -0.435 nan 4.350 nan 0.000 0.196 105 E C 1.845 178.529 176.600 0.141 0.000 0.998 105 E CA 3.572 60.035 56.400 0.106 0.000 0.806 105 E CB -0.144 29.521 29.700 -0.057 0.000 0.738 105 E HN -0.246 8.102 8.360 0.025 0.026 0.459 106 N N -1.494 117.255 118.700 0.082 0.000 2.270 106 N HA -0.149 nan 4.740 nan 0.000 0.181 106 N C 1.407 176.991 175.510 0.123 0.000 1.016 106 N CA 2.034 55.143 53.050 0.098 0.000 0.870 106 N CB 0.268 38.794 38.487 0.064 0.000 0.979 106 N HN -0.423 8.029 8.380 0.052 -0.041 0.431 107 A N 0.978 123.858 122.820 0.101 0.000 1.898 107 A HA -0.208 nan 4.320 nan 0.000 0.216 107 A C 1.881 179.527 177.584 0.103 0.000 1.181 107 A CA 2.843 54.937 52.037 0.095 0.000 0.620 107 A CB -0.632 18.404 19.000 0.059 0.000 0.819 107 A HN -0.576 7.739 8.150 0.082 -0.116 0.442 108 L N -2.426 118.863 121.223 0.110 0.000 2.083 108 L HA -0.419 nan 4.340 nan 0.000 0.209 108 L C 2.245 179.176 176.870 0.101 0.000 1.083 108 L CA 3.077 57.970 54.840 0.088 0.000 0.752 108 L CB -0.353 41.763 42.059 0.095 0.000 0.899 108 L HN -0.687 7.615 8.230 0.119 0.000 0.433 109 I N -0.413 120.261 120.570 0.174 0.000 2.233 109 I HA -0.563 nan 4.170 nan 0.000 0.243 109 I C 2.073 178.284 176.117 0.157 0.000 1.093 109 I CA 4.110 65.510 61.300 0.165 0.000 1.380 109 I CB -0.381 37.748 38.000 0.215 0.000 1.067 109 I HN -0.427 7.909 8.210 0.210 0.000 0.413 110 D N 0.202 120.740 120.400 0.230 0.000 2.172 110 D HA -0.335 nan 4.640 nan 0.000 0.196 110 D C 2.432 178.882 176.300 0.250 0.000 0.999 110 D CA 3.826 58.019 54.000 0.322 0.000 0.856 110 D CB -0.430 40.575 40.800 0.340 0.000 0.934 110 D HN -0.325 8.180 8.370 0.226 0.000 0.453 111 I N -2.719 117.943 120.570 0.153 0.000 2.731 111 I HA -0.219 nan 4.170 nan 0.000 0.260 111 I C 1.561 177.717 176.117 0.065 0.000 1.138 111 I CA 2.892 64.259 61.300 0.112 0.000 1.461 111 I CB 0.608 38.648 38.000 0.067 0.000 1.128 111 I HN -0.603 7.674 8.210 0.133 0.013 0.438 112 L N -1.367 119.873 121.223 0.029 0.000 2.221 112 L HA -0.039 nan 4.340 nan 0.000 0.202 112 L C 1.666 178.521 176.870 -0.025 0.000 1.074 112 L CA 2.630 57.458 54.840 -0.020 0.000 0.795 112 L CB 0.601 42.621 42.059 -0.065 0.000 0.960 112 L HN -0.182 8.072 8.230 0.039 0.000 0.458 113 C N -2.264 117.023 119.300 -0.022 0.000 2.539 113 C HA -0.097 nan 4.460 nan 0.000 0.271 113 C C 0.402 175.354 174.990 -0.063 0.000 1.412 113 C CA 2.488 61.478 59.018 -0.047 0.000 1.729 113 C CB -1.695 26.008 27.740 -0.062 0.000 1.739 113 C HN -0.443 7.787 8.230 -0.001 0.000 0.570 114 T N -5.804 108.734 114.554 -0.027 0.000 3.084 114 T HA 0.103 nan 4.350 nan 0.000 0.270 114 T C -0.190 174.565 174.700 0.091 0.000 1.008 114 T CA -0.906 61.190 62.100 -0.008 0.000 0.900 114 T CB -0.014 68.823 68.868 -0.053 0.000 1.084 114 T HN -0.105 8.101 8.240 0.015 0.043 0.538 115 Q N 1.465 121.296 119.800 0.051 0.000 2.214 115 Q HA 0.294 nan 4.340 nan 0.000 0.251 115 Q C -0.226 175.739 176.000 -0.059 0.000 0.936 115 Q CA -1.422 54.391 55.803 0.016 0.000 0.894 115 Q CB 1.872 30.613 28.738 0.004 0.000 1.252 115 Q HN -0.614 7.607 8.270 0.031 0.067 0.448 116 S N 2.019 117.674 115.700 -0.075 0.000 2.661 116 S HA 0.135 nan 4.470 nan 0.000 0.265 116 S C 0.558 175.090 174.600 -0.115 0.000 1.225 116 S CA -1.100 57.025 58.200 -0.125 0.000 0.986 116 S CB 2.376 65.514 63.200 -0.102 0.000 1.008 116 S HN 0.239 8.834 8.310 -0.037 -0.308 0.565 117 N N 2.050 120.684 118.700 -0.110 0.000 2.058 117 N HA -0.293 nan 4.740 nan 0.000 0.191 117 N C 2.183 177.637 175.510 -0.093 0.000 1.037 117 N CA 3.248 56.222 53.050 -0.126 0.000 0.848 117 N CB -0.545 37.925 38.487 -0.027 0.000 1.021 117 N HN 0.265 8.896 8.380 -0.113 -0.320 0.422 118 A N -0.377 122.462 122.820 0.033 0.000 1.933 118 A HA -0.244 nan 4.320 nan 0.000 0.218 118 A C 2.303 179.917 177.584 0.051 0.000 1.175 118 A CA 2.871 54.966 52.037 0.097 0.000 0.628 118 A CB -0.823 18.214 19.000 0.062 0.000 0.814 118 A HN -0.297 7.858 8.150 0.008 0.000 0.444 119 Q N -1.488 118.314 119.800 0.003 0.000 2.123 119 Q HA -0.285 nan 4.340 nan 0.000 0.199 119 Q C 2.468 178.460 176.000 -0.013 0.000 0.966 119 Q CA 2.701 58.510 55.803 0.010 0.000 0.845 119 Q CB 0.012 28.756 28.738 0.011 0.000 0.907 119 Q HN -0.608 7.651 8.270 -0.018 0.000 0.439 120 I N 0.752 121.267 120.570 -0.091 0.000 2.226 120 I HA -0.463 nan 4.170 nan 0.000 0.245 120 I C 2.058 178.108 176.117 -0.112 0.000 1.100 120 I CA 2.825 64.041 61.300 -0.140 0.000 1.374 120 I CB -0.998 36.850 38.000 -0.253 0.000 1.057 120 I HN 0.166 8.303 8.210 -0.121 0.000 0.413 121 H N -1.205 117.865 119.070 0.000 0.000 2.421 121 H HA -0.274 nan 4.556 nan 0.000 0.298 121 H C 2.297 177.635 175.328 0.016 0.000 1.087 121 H CA 3.561 59.612 56.048 0.004 0.000 1.330 121 H CB -0.419 29.343 29.762 0.001 0.000 1.388 121 H HN -0.150 7.992 8.280 -0.214 0.010 0.526 122 A N -0.645 122.250 122.820 0.125 0.000 1.855 122 A HA -0.184 nan 4.320 nan 0.000 0.213 122 A C 1.816 179.451 177.584 0.085 0.000 1.195 122 A CA 2.854 54.946 52.037 0.092 0.000 0.610 122 A CB -0.478 18.565 19.000 0.072 0.000 0.837 122 A HN -0.630 7.470 8.150 0.102 0.111 0.444 123 I N -1.248 119.365 120.570 0.072 0.000 2.194 123 I HA -0.705 nan 4.170 nan 0.000 0.246 123 I C 2.172 178.355 176.117 0.110 0.000 1.093 123 I CA 4.293 65.645 61.300 0.087 0.000 1.355 123 I CB -0.412 37.622 38.000 0.056 0.000 1.046 123 I HN -0.025 8.219 8.210 0.055 0.000 0.413 124 K N -1.331 119.112 120.400 0.072 0.000 2.063 124 K HA -0.401 nan 4.320 nan 0.000 0.208 124 K C 2.049 178.731 176.600 0.138 0.000 1.048 124 K CA 3.684 60.016 56.287 0.076 0.000 0.928 124 K CB -0.402 32.134 32.500 0.060 0.000 0.713 124 K HN 0.226 8.504 8.250 0.047 0.000 0.442 125 A N -1.141 121.750 122.820 0.119 0.000 1.872 125 A HA -0.124 nan 4.320 nan 0.000 0.214 125 A C 1.952 179.595 177.584 0.098 0.000 1.187 125 A CA 2.781 54.879 52.037 0.101 0.000 0.614 125 A CB -0.943 18.102 19.000 0.076 0.000 0.826 125 A HN -0.491 7.634 8.150 0.110 0.092 0.442 126 A N -1.162 121.715 122.820 0.094 0.000 1.940 126 A HA -0.281 nan 4.320 nan 0.000 0.219 126 A C 1.654 179.273 177.584 0.058 0.000 1.176 126 A CA 2.897 54.967 52.037 0.054 0.000 0.631 126 A CB -0.786 18.249 19.000 0.059 0.000 0.814 126 A HN -0.076 8.133 8.150 0.098 0.000 0.446 127 F N -0.204 119.760 119.950 0.022 0.000 2.102 127 F HA -0.421 nan 4.527 nan 0.000 0.298 127 F C 1.292 177.138 175.800 0.077 0.000 1.105 127 F CA 3.705 61.767 58.000 0.103 0.000 1.239 127 F CB 0.340 39.449 39.000 0.181 0.000 0.991 127 F HN -0.378 8.118 8.300 0.327 0.000 0.474 128 K N -0.578 120.032 120.400 0.349 0.000 2.147 128 K HA -0.344 nan 4.320 nan 0.000 0.205 128 K C 2.486 179.119 176.600 0.054 0.000 1.049 128 K CA 2.415 58.836 56.287 0.224 0.000 0.936 128 K CB -0.682 31.921 32.500 0.171 0.000 0.722 128 K HN -0.482 7.975 8.250 0.346 0.000 0.446 129 L N -0.855 120.364 121.223 -0.007 0.000 2.005 129 L HA -0.242 nan 4.340 nan 0.000 0.207 129 L C 1.714 178.466 176.870 -0.197 0.000 1.072 129 L CA 3.221 58.015 54.840 -0.078 0.000 0.744 129 L CB 0.189 42.209 42.059 -0.065 0.000 0.895 129 L HN -0.363 7.878 8.230 0.034 0.010 0.433 130 L N -3.183 117.813 121.223 -0.379 0.000 2.141 130 L HA -0.330 nan 4.340 nan 0.000 0.209 130 L C 1.403 177.815 176.870 -0.764 0.000 1.094 130 L CA 2.608 57.029 54.840 -0.699 0.000 0.763 130 L CB 0.483 41.791 42.059 -1.251 0.000 0.908 130 L HN -0.157 7.872 8.230 -0.335 0.000 0.437 131 Y N -6.554 113.561 120.300 -0.308 0.000 2.500 131 Y HA 0.184 nan 4.550 nan 0.000 0.246 131 Y C 0.214 176.024 175.900 -0.150 0.000 1.146 131 Y CA -1.393 56.501 58.100 -0.344 0.000 1.230 131 Y CB 0.466 38.500 38.460 -0.710 0.000 1.214 131 Y HN -0.007 8.014 8.280 -0.385 0.029 0.526 132 K N -0.879 119.542 120.400 0.035 0.000 3.580 132 K HA -0.408 nan 4.320 nan 0.000 0.288 132 K C -1.038 175.640 176.600 0.130 0.000 1.160 132 K CA 2.099 58.426 56.287 0.066 0.000 1.053 132 K CB -1.175 31.351 32.500 0.042 0.000 1.362 132 K HN -0.003 8.154 8.250 -0.031 0.074 0.436 133 E N -0.643 119.682 120.200 0.208 0.000 2.322 133 E HA 0.040 nan 4.350 nan 0.000 0.257 133 E C -1.695 175.126 176.600 0.369 0.000 1.155 133 E CA -0.857 55.701 56.400 0.263 0.000 0.936 133 E CB 1.426 31.300 29.700 0.290 0.000 1.130 133 E HN -0.616 7.755 8.360 0.218 0.120 0.465 134 D N 0.125 120.673 120.400 0.248 0.000 2.280 134 D HA 0.015 nan 4.640 nan 0.000 0.236 134 D C 0.514 176.814 176.300 -0.000 0.000 1.082 134 D CA -1.032 53.057 54.000 0.148 0.000 0.834 134 D CB 1.396 42.242 40.800 0.076 0.000 1.100 134 D HN 0.052 8.538 8.370 0.193 0.000 0.486 135 L N 6.940 128.010 121.223 -0.255 0.000 2.043 135 L HA -0.326 nan 4.340 nan 0.000 0.212 135 L C 0.779 177.444 176.870 -0.343 0.000 1.075 135 L CA 3.048 57.478 54.840 -0.684 0.000 0.752 135 L CB 0.252 41.850 42.059 -0.768 0.000 0.891 135 L HN 0.669 8.834 8.230 -0.108 0.000 0.432 136 E N -2.061 118.027 120.200 -0.187 0.000 2.106 136 E HA -0.425 nan 4.350 nan 0.000 0.192 136 E C 1.767 178.309 176.600 -0.097 0.000 0.984 136 E CA 3.266 59.588 56.400 -0.130 0.000 0.806 136 E CB -0.377 29.274 29.700 -0.081 0.000 0.750 136 E HN -0.492 7.940 8.360 -0.140 -0.156 0.458 137 K N -0.630 119.730 120.400 -0.065 0.000 2.057 137 K HA -0.302 nan 4.320 nan 0.000 0.207 137 K C 2.493 179.073 176.600 -0.035 0.000 1.049 137 K CA 3.298 59.567 56.287 -0.030 0.000 0.931 137 K CB -0.165 32.338 32.500 0.006 0.000 0.714 137 K HN -0.669 7.539 8.250 -0.059 0.006 0.440 138 E N -0.937 119.231 120.200 -0.053 0.000 2.107 138 E HA -0.232 nan 4.350 nan 0.000 0.191 138 E C 2.636 179.189 176.600 -0.078 0.000 0.982 138 E CA 2.726 59.102 56.400 -0.039 0.000 0.809 138 E CB -0.198 29.495 29.700 -0.010 0.000 0.756 138 E HN -0.296 7.935 8.360 -0.080 0.081 0.459 139 I N 0.646 121.139 120.570 -0.130 0.000 2.252 139 I HA -0.340 nan 4.170 nan 0.000 0.245 139 I C 2.371 178.431 176.117 -0.095 0.000 1.102 139 I CA 2.922 64.145 61.300 -0.130 0.000 1.385 139 I CB -0.603 37.292 38.000 -0.175 0.000 1.064 139 I HN 0.266 8.375 8.210 -0.168 0.000 0.414 140 I N 0.377 120.899 120.570 -0.081 0.000 2.454 140 I HA -0.490 nan 4.170 nan 0.000 0.254 140 I C 1.432 177.529 176.117 -0.032 0.000 1.156 140 I CA 3.913 65.181 61.300 -0.053 0.000 1.433 140 I CB -0.371 37.602 38.000 -0.045 0.000 1.082 140 I HN 0.488 8.645 8.210 -0.088 0.000 0.432 141 S N 0.052 115.735 115.700 -0.028 0.000 2.377 141 S HA -0.130 nan 4.470 nan 0.000 0.223 141 S C 1.257 175.850 174.600 -0.012 0.000 1.030 141 S CA 2.935 61.126 58.200 -0.014 0.000 0.970 141 S CB 0.364 63.560 63.200 -0.007 0.000 0.830 141 S HN -0.490 7.678 8.310 -0.035 0.121 0.473 142 E N -2.362 117.827 120.200 -0.020 0.000 2.479 142 E HA 0.119 nan 4.350 nan 0.000 0.193 142 E C 0.052 176.658 176.600 0.010 0.000 1.049 142 E CA 0.436 56.831 56.400 -0.010 0.000 0.870 142 E CB 0.689 30.376 29.700 -0.021 0.000 0.944 142 E HN -0.296 8.045 8.360 -0.032 0.000 0.492 143 T N -3.298 111.260 114.554 0.007 0.000 2.906 143 T HA 0.229 nan 4.350 nan 0.000 0.295 143 T C -1.724 173.005 174.700 0.048 0.000 1.075 143 T CA -2.355 59.777 62.100 0.053 0.000 1.005 143 T CB 2.466 71.352 68.868 0.030 0.000 1.136 143 T HN -0.644 7.588 8.240 -0.014 0.000 0.498 144 S N 1.748 117.499 115.700 0.085 0.000 2.634 144 S HA 0.316 nan 4.470 nan 0.000 0.296 144 S C 0.171 174.822 174.600 0.085 0.000 1.104 144 S CA -0.472 57.764 58.200 0.060 0.000 0.920 144 S CB 2.785 66.012 63.200 0.044 0.000 1.111 144 S HN 0.069 8.458 8.310 0.132 0.000 0.493 145 G N 1.269 110.105 108.800 0.059 0.000 2.539 145 G HA2 -0.486 nan 3.960 nan 0.000 0.256 145 G HA3 -0.486 nan 3.960 nan 0.000 0.256 145 G C 0.350 175.298 174.900 0.080 0.000 1.233 145 G CA 0.472 45.612 45.100 0.068 0.000 0.936 145 G HN 0.312 8.626 8.290 0.040 0.000 0.571 146 N N 1.233 119.995 118.700 0.102 0.000 2.149 146 N HA -0.169 nan 4.740 nan 0.000 0.188 146 N C 1.852 177.445 175.510 0.139 0.000 1.019 146 N CA 2.442 55.559 53.050 0.112 0.000 0.857 146 N CB -0.229 38.338 38.487 0.134 0.000 0.997 146 N HN 0.183 8.623 8.380 0.100 0.000 0.426 147 F N 0.560 120.500 119.950 -0.016 0.000 2.113 147 F HA -0.243 nan 4.527 nan 0.000 0.297 147 F C 1.291 177.072 175.800 -0.032 0.000 1.103 147 F CA 2.403 60.382 58.000 -0.034 0.000 1.248 147 F CB 0.008 38.990 39.000 -0.030 0.000 0.999 147 F HN -0.558 7.885 8.300 0.279 0.024 0.475 148 Q N -0.449 119.334 119.800 -0.028 0.000 2.030 148 Q HA -0.488 nan 4.340 nan 0.000 0.204 148 Q C 2.305 178.217 176.000 -0.146 0.000 0.986 148 Q CA 3.882 59.599 55.803 -0.143 0.000 0.843 148 Q CB -0.107 28.605 28.738 -0.042 0.000 0.904 148 Q HN -0.577 7.693 8.270 0.121 0.073 0.420 149 R N -1.722 118.739 120.500 -0.064 0.000 2.127 149 R HA -0.325 nan 4.340 nan 0.000 0.238 149 R C 2.664 178.920 176.300 -0.073 0.000 1.134 149 R CA 3.211 59.280 56.100 -0.051 0.000 0.975 149 R CB -0.225 30.071 30.300 -0.006 0.000 0.865 149 R HN -0.178 8.081 8.270 -0.018 0.000 0.447 150 L N 0.290 121.457 121.223 -0.093 0.000 2.109 150 L HA -0.169 nan 4.340 nan 0.000 0.207 150 L C 1.196 177.964 176.870 -0.171 0.000 1.086 150 L CA 3.278 58.056 54.840 -0.103 0.000 0.760 150 L CB -0.050 41.965 42.059 -0.074 0.000 0.910 150 L HN -0.375 7.727 8.230 -0.075 0.083 0.437 151 L N -1.684 119.363 121.223 -0.292 0.000 2.156 151 L HA -0.338 nan 4.340 nan 0.000 0.208 151 L C 2.163 178.915 176.870 -0.195 0.000 1.095 151 L CA 3.174 57.835 54.840 -0.298 0.000 0.770 151 L CB -0.664 41.127 42.059 -0.447 0.000 0.914 151 L HN -0.297 7.635 8.230 -0.374 0.074 0.439 152 V N -0.090 119.728 119.914 -0.160 0.000 2.427 152 V HA -0.471 nan 4.120 nan 0.000 0.248 152 V C 1.728 177.770 176.094 -0.086 0.000 1.051 152 V CA 4.094 66.328 62.300 -0.110 0.000 1.048 152 V CB -1.120 30.653 31.823 -0.083 0.000 0.666 152 V HN 0.429 8.516 8.190 -0.171 0.000 0.456 153 S N -0.884 114.769 115.700 -0.078 0.000 2.368 153 S HA -0.299 nan 4.470 nan 0.000 0.225 153 S C 2.486 177.046 174.600 -0.067 0.000 1.030 153 S CA 3.312 61.478 58.200 -0.057 0.000 0.999 153 S CB -0.111 63.063 63.200 -0.043 0.000 0.844 153 S HN -0.289 7.971 8.310 -0.083 0.000 0.459 154 M N 1.810 121.357 119.600 -0.088 0.000 2.086 154 M HA -0.227 nan 4.480 nan 0.000 0.261 154 M C 2.107 178.342 176.300 -0.108 0.000 1.067 154 M CA 1.727 56.973 55.300 -0.091 0.000 1.116 154 M CB -0.780 31.760 32.600 -0.100 0.000 1.348 154 M HN -0.400 7.753 8.290 -0.103 0.076 0.407 155 L N -3.279 117.875 121.223 -0.114 0.000 2.549 155 L HA -0.371 nan 4.340 nan 0.000 0.230 155 L C 1.852 178.663 176.870 -0.097 0.000 1.162 155 L CA 2.183 56.953 54.840 -0.116 0.000 0.834 155 L CB -1.384 40.608 42.059 -0.111 0.000 0.947 155 L HN 0.019 8.178 8.230 -0.119 0.000 0.452 156 Q N -1.600 118.156 119.800 -0.074 0.000 2.311 156 Q HA -0.133 nan 4.340 nan 0.000 0.203 156 Q C 1.373 177.355 176.000 -0.031 0.000 0.954 156 Q CA 0.123 55.912 55.803 -0.024 0.000 0.885 156 Q CB -0.029 28.704 28.738 -0.009 0.000 0.963 156 Q HN -0.519 7.535 8.270 -0.075 0.171 0.471 157 G N -1.203 107.501 108.800 -0.160 0.000 2.295 157 G HA2 -0.300 nan 3.960 nan 0.000 0.287 157 G HA3 -0.300 nan 3.960 nan 0.000 0.287 157 G C -0.053 174.845 174.900 -0.003 0.000 1.055 157 G CA 0.431 45.387 45.100 -0.240 0.000 0.922 157 G HN -0.391 7.776 8.290 -0.158 0.029 0.503 158 G N -2.264 106.531 108.800 -0.009 0.000 3.899 158 G HA2 0.120 nan 3.960 nan 0.000 0.293 158 G HA3 0.120 nan 3.960 nan 0.000 0.293 158 G C -0.946 173.957 174.900 0.005 0.000 1.054 158 G CA -1.199 43.911 45.100 0.016 0.000 0.846 158 G HN 0.308 8.577 8.290 -0.034 0.000 0.525 159 R N 0.512 121.007 120.500 -0.008 0.000 2.543 159 R HA -0.128 nan 4.340 nan 0.000 0.277 159 R C -0.024 176.276 176.300 -0.000 0.000 1.074 159 R CA 0.340 56.439 56.100 -0.002 0.000 1.076 159 R CB 0.785 31.076 30.300 -0.015 0.000 0.993 159 R HN -0.905 7.595 8.270 -0.022 -0.243 0.459 160 K N 7.896 128.301 120.400 0.009 0.000 2.187 160 K HA 0.020 nan 4.320 nan 0.000 0.242 160 K C 0.204 176.806 176.600 0.004 0.000 1.179 160 K CA -0.391 55.901 56.287 0.008 0.000 1.097 160 K CB -0.603 31.904 32.500 0.012 0.000 1.634 160 K HN 0.458 8.611 8.250 0.016 0.107 0.335 161 E N 3.303 123.496 120.200 -0.010 0.000 2.265 161 E HA -0.283 nan 4.350 nan 0.000 0.196 161 E C -0.168 176.423 176.600 -0.015 0.000 0.996 161 E CA 2.573 58.957 56.400 -0.027 0.000 0.832 161 E CB -0.100 29.570 29.700 -0.050 0.000 0.756 161 E HN -0.201 8.120 8.360 -0.011 0.033 0.491 162 D N -5.890 114.507 120.400 -0.004 0.000 2.340 162 D HA 0.021 nan 4.640 nan 0.000 0.217 162 D C -0.090 176.214 176.300 0.008 0.000 1.081 162 D CA -0.769 53.231 54.000 0.000 0.000 0.842 162 D CB -0.436 40.364 40.800 0.001 0.000 0.934 162 D HN -0.127 8.203 8.370 -0.002 0.038 0.511 163 E N 2.006 122.214 120.200 0.013 0.000 2.384 163 E HA 0.187 nan 4.350 nan 0.000 0.266 163 E C -1.866 174.747 176.600 0.020 0.000 1.012 163 E CA -1.484 54.929 56.400 0.022 0.000 0.901 163 E CB 0.899 30.615 29.700 0.027 0.000 0.967 163 E HN -0.507 7.691 8.360 0.011 0.169 0.435 164 P HA 0.153 nan 4.420 nan 0.000 0.290 164 P C -1.626 175.681 177.300 0.011 0.000 1.283 164 P CA -0.940 62.167 63.100 0.012 0.000 0.869 164 P CB 1.345 33.049 31.700 0.006 0.000 1.100 165 V N 0.418 120.331 119.914 -0.002 0.000 2.452 165 V HA -0.197 nan 4.120 nan 0.000 0.286 165 V C -0.583 175.498 176.094 -0.023 0.000 0.995 165 V CA 0.814 63.108 62.300 -0.009 0.000 1.116 165 V CB -1.188 30.624 31.823 -0.018 0.000 0.954 165 V HN 0.200 8.387 8.190 -0.005 0.000 0.473 166 N N 6.944 125.628 118.700 -0.027 0.000 2.531 166 N HA 0.118 nan 4.740 nan 0.000 0.268 166 N C -0.390 175.070 175.510 -0.084 0.000 1.023 166 N CA -0.609 52.382 53.050 -0.098 0.000 0.896 166 N CB 2.799 41.174 38.487 -0.188 0.000 1.233 166 N HN -0.234 8.147 8.380 0.002 0.000 0.512 167 A N 7.317 130.098 122.820 -0.065 0.000 1.933 167 A HA -0.240 nan 4.320 nan 0.000 0.218 167 A C 1.375 178.945 177.584 -0.022 0.000 1.175 167 A CA 3.304 55.329 52.037 -0.019 0.000 0.628 167 A CB -0.502 18.495 19.000 -0.004 0.000 0.814 167 A HN 0.798 8.907 8.150 -0.068 0.000 0.444 168 A N -1.084 121.686 122.820 -0.084 0.000 1.908 168 A HA -0.214 nan 4.320 nan 0.000 0.218 168 A C 2.368 179.997 177.584 0.076 0.000 1.181 168 A CA 2.945 54.956 52.037 -0.043 0.000 0.627 168 A CB -0.936 18.007 19.000 -0.095 0.000 0.818 168 A HN 0.424 8.526 8.150 -0.135 -0.033 0.445 169 H N -1.584 117.492 119.070 0.011 0.000 2.372 169 H HA -0.125 nan 4.556 nan 0.000 0.301 169 H C 2.376 177.713 175.328 0.014 0.000 1.065 169 H CA 0.761 56.815 56.048 0.010 0.000 1.364 169 H CB -0.484 29.282 29.762 0.006 0.000 1.406 169 H HN -0.047 8.418 8.280 -0.213 -0.313 0.521 170 A N -0.647 122.253 122.820 0.133 0.000 1.903 170 A HA -0.457 nan 4.320 nan 0.000 0.219 170 A C 1.971 179.608 177.584 0.090 0.000 1.191 170 A CA 3.306 55.394 52.037 0.086 0.000 0.638 170 A CB -0.978 18.060 19.000 0.063 0.000 0.823 170 A HN 0.294 8.549 8.150 0.109 -0.039 0.451 171 A N -2.209 120.659 122.820 0.080 0.000 1.883 171 A HA -0.372 nan 4.320 nan 0.000 0.217 171 A C 2.455 180.078 177.584 0.064 0.000 1.186 171 A CA 3.100 55.175 52.037 0.063 0.000 0.624 171 A CB -0.861 18.165 19.000 0.043 0.000 0.822 171 A HN 0.214 8.407 8.150 0.072 0.000 0.444 172 E N -1.366 118.882 120.200 0.079 0.000 2.118 172 E HA -0.424 nan 4.350 nan 0.000 0.195 172 E C 2.581 179.214 176.600 0.055 0.000 0.992 172 E CA 3.344 59.783 56.400 0.065 0.000 0.804 172 E CB -0.137 29.607 29.700 0.073 0.000 0.741 172 E HN -0.109 8.255 8.360 0.102 0.057 0.458 173 D N -0.874 119.563 120.400 0.062 0.000 2.213 173 D HA -0.085 nan 4.640 nan 0.000 0.205 173 D C 2.137 178.482 176.300 0.075 0.000 0.961 173 D CA 2.811 56.839 54.000 0.045 0.000 0.853 173 D CB -0.384 40.438 40.800 0.037 0.000 0.967 173 D HN 0.077 8.493 8.370 0.077 0.000 0.496 174 A N -0.212 122.682 122.820 0.123 0.000 1.902 174 A HA -0.229 nan 4.320 nan 0.000 0.217 174 A C 1.725 179.448 177.584 0.233 0.000 1.181 174 A CA 3.236 55.412 52.037 0.231 0.000 0.623 174 A CB -0.753 18.385 19.000 0.230 0.000 0.818 174 A HN 0.394 8.607 8.150 0.106 0.000 0.443 175 A N -2.381 120.515 122.820 0.127 0.000 1.933 175 A HA -0.306 nan 4.320 nan 0.000 0.218 175 A C 1.785 179.456 177.584 0.144 0.000 1.175 175 A CA 2.896 54.999 52.037 0.110 0.000 0.628 175 A CB -0.773 18.256 19.000 0.047 0.000 0.814 175 A HN -0.123 8.090 8.150 0.093 -0.007 0.444 176 A N -1.150 121.718 122.820 0.080 0.000 1.902 176 A HA -0.282 nan 4.320 nan 0.000 0.217 176 A C 2.280 179.847 177.584 -0.028 0.000 1.181 176 A CA 2.855 54.908 52.037 0.027 0.000 0.623 176 A CB -0.700 18.298 19.000 -0.003 0.000 0.818 176 A HN -0.469 7.631 8.150 0.069 0.092 0.443 177 I N -1.287 119.249 120.570 -0.056 0.000 2.226 177 I HA -0.577 nan 4.170 nan 0.000 0.245 177 I C 1.257 177.326 176.117 -0.078 0.000 1.100 177 I CA 3.930 65.053 61.300 -0.296 0.000 1.374 177 I CB -0.016 37.805 38.000 -0.298 0.000 1.057 177 I HN -0.103 8.116 8.210 0.015 0.000 0.413 178 Y N 0.052 120.452 120.300 0.167 0.000 2.070 178 Y HA -0.629 nan 4.550 nan 0.000 0.280 178 Y C 2.106 178.066 175.900 0.101 0.000 1.148 178 Y CA 4.425 62.667 58.100 0.237 0.000 1.125 178 Y CB -0.015 38.502 38.460 0.095 0.000 0.975 178 Y HN -0.135 8.392 8.280 0.413 0.000 0.492 179 Q N -2.483 117.394 119.800 0.128 0.000 2.234 179 Q HA -0.328 nan 4.340 nan 0.000 0.206 179 Q C 1.626 177.612 176.000 -0.024 0.000 0.980 179 Q CA 2.552 58.382 55.803 0.043 0.000 0.869 179 Q CB -0.809 27.976 28.738 0.079 0.000 0.912 179 Q HN -0.070 8.345 8.270 0.242 0.000 0.436 180 A N -2.475 120.320 122.820 -0.041 0.000 1.968 180 A HA -0.069 nan 4.320 nan 0.000 0.217 180 A C 0.646 178.295 177.584 0.109 0.000 1.169 180 A CA 1.609 53.643 52.037 -0.004 0.000 0.638 180 A CB 0.400 19.317 19.000 -0.140 0.000 0.812 180 A HN -0.153 7.804 8.150 -0.064 0.154 0.446 181 G N -2.427 106.430 108.800 0.094 0.000 2.601 181 G HA2 0.058 nan 3.960 nan 0.000 0.214 181 G HA3 0.058 nan 3.960 nan 0.000 0.214 181 G C 1.184 176.044 174.900 -0.067 0.000 2.067 181 G CA 0.298 45.498 45.100 0.168 0.000 0.774 181 G HN -0.479 7.652 8.290 -0.018 0.148 0.729 182 E N 2.561 122.654 120.200 -0.179 0.000 2.097 182 E HA -0.380 nan 4.350 nan 0.000 0.196 182 E C 3.003 179.387 176.600 -0.361 0.000 1.000 182 E CA 2.122 58.333 56.400 -0.315 0.000 0.804 182 E CB 0.111 29.505 29.700 -0.511 0.000 0.740 182 E HN 0.209 8.509 8.360 -0.099 0.000 0.454 183 G N -2.293 106.211 108.800 -0.493 0.000 3.186 183 G HA2 -0.156 nan 3.960 nan 0.000 0.214 183 G HA3 -0.156 nan 3.960 nan 0.000 0.214 183 G C -1.603 173.254 174.900 -0.071 0.000 1.222 183 G CA 0.154 45.132 45.100 -0.202 0.000 0.921 183 G HN 0.003 7.790 8.290 -0.645 0.116 0.504 184 Q N -3.209 116.544 119.800 -0.079 0.000 2.647 184 Q HA 0.006 nan 4.340 nan 0.000 0.283 184 Q C -1.245 174.723 176.000 -0.053 0.000 0.943 184 Q CA -1.075 54.701 55.803 -0.044 0.000 0.813 184 Q CB 1.541 30.262 28.738 -0.029 0.000 1.477 184 Q HN -0.414 7.680 8.270 -0.111 0.110 0.393 185 I N -0.237 120.308 120.570 -0.041 0.000 2.058 185 I HA -0.242 nan 4.170 nan 0.000 0.235 185 I C 0.834 176.913 176.117 -0.064 0.000 1.053 185 I CA 1.977 63.249 61.300 -0.046 0.000 1.313 185 I CB -0.542 37.438 38.000 -0.034 0.000 1.039 185 I HN 0.555 8.747 8.210 -0.030 0.000 0.396 186 G N -1.925 106.840 108.800 -0.057 0.000 2.393 186 G HA2 -0.099 nan 3.960 nan 0.000 0.268 186 G HA3 -0.099 nan 3.960 nan 0.000 0.268 186 G C -1.851 172.991 174.900 -0.096 0.000 1.472 186 G CA -0.035 45.020 45.100 -0.074 0.000 1.059 186 G HN 0.010 8.275 8.290 -0.042 0.000 0.555 187 T N -0.422 114.070 114.554 -0.102 0.000 3.011 187 T HA 0.138 nan 4.350 nan 0.000 0.303 187 T C -1.548 173.156 174.700 0.007 0.000 0.997 187 T CA -0.919 61.120 62.100 -0.101 0.000 1.007 187 T CB 2.466 71.105 68.868 -0.382 0.000 1.017 187 T HN -0.284 7.904 8.240 -0.087 0.000 0.443 188 D N 5.206 125.664 120.400 0.096 0.000 2.374 188 D HA 0.049 nan 4.640 nan 0.000 0.240 188 D C 0.383 176.839 176.300 0.259 0.000 1.229 188 D CA -1.362 52.709 54.000 0.118 0.000 0.895 188 D CB 0.966 41.815 40.800 0.082 0.000 1.046 188 D HN 0.133 8.464 8.370 0.110 0.105 0.498 189 E N 5.961 126.313 120.200 0.252 0.000 2.150 189 E HA -0.319 nan 4.350 nan 0.000 0.193 189 E C 1.601 178.393 176.600 0.320 0.000 0.985 189 E CA 3.507 60.155 56.400 0.414 0.000 0.814 189 E CB -0.012 29.896 29.700 0.346 0.000 0.752 189 E HN 0.104 8.558 8.360 0.157 0.000 0.466 190 S N 0.320 116.131 115.700 0.184 0.000 2.372 190 S HA -0.399 nan 4.470 nan 0.000 0.227 190 S C 1.790 176.459 174.600 0.114 0.000 1.044 190 S CA 3.759 62.031 58.200 0.120 0.000 1.050 190 S CB -0.385 62.860 63.200 0.075 0.000 0.901 190 S HN -0.250 8.257 8.310 0.156 -0.103 0.447 191 R N 0.779 121.340 120.500 0.103 0.000 2.096 191 R HA -0.226 nan 4.340 nan 0.000 0.235 191 R C 2.221 178.508 176.300 -0.022 0.000 1.127 191 R CA 2.262 58.367 56.100 0.008 0.000 0.968 191 R CB -0.762 29.494 30.300 -0.073 0.000 0.861 191 R HN -0.732 7.781 8.270 0.116 -0.173 0.440 192 F N -1.138 118.871 119.950 0.098 0.000 2.084 192 F HA -0.324 nan 4.527 nan 0.000 0.296 192 F C 2.016 177.821 175.800 0.008 0.000 1.111 192 F CA 4.108 62.151 58.000 0.071 0.000 1.224 192 F CB -0.385 38.706 39.000 0.152 0.000 0.991 192 F HN -0.579 7.900 8.300 0.447 0.089 0.471 193 N N -0.606 118.217 118.700 0.206 0.000 2.069 193 N HA -0.448 nan 4.740 nan 0.000 0.191 193 N C 2.137 177.681 175.510 0.057 0.000 1.031 193 N CA 3.617 56.719 53.050 0.087 0.000 0.852 193 N CB 0.137 38.669 38.487 0.075 0.000 1.018 193 N HN -0.140 8.409 8.380 0.281 0.000 0.423 194 A N -0.780 122.072 122.820 0.054 0.000 1.865 194 A HA -0.279 nan 4.320 nan 0.000 0.217 194 A C 2.063 179.660 177.584 0.022 0.000 1.191 194 A CA 3.259 55.313 52.037 0.029 0.000 0.623 194 A CB -0.546 18.466 19.000 0.020 0.000 0.826 194 A HN 0.266 8.352 8.150 0.071 0.107 0.444 195 V N -0.646 119.278 119.914 0.016 0.000 2.307 195 V HA -0.338 nan 4.120 nan 0.000 0.245 195 V C 2.143 178.261 176.094 0.040 0.000 1.045 195 V CA 4.290 66.599 62.300 0.015 0.000 1.024 195 V CB -0.583 31.237 31.823 -0.006 0.000 0.651 195 V HN -0.544 7.653 8.190 0.012 0.000 0.449 196 L N -2.429 118.830 121.223 0.060 0.000 2.465 196 L HA -0.160 nan 4.340 nan 0.000 0.224 196 L C 1.379 178.282 176.870 0.054 0.000 1.145 196 L CA 1.840 56.722 54.840 0.070 0.000 0.834 196 L CB -1.357 40.743 42.059 0.068 0.000 0.944 196 L HN 0.113 8.382 8.230 0.066 0.000 0.451 197 A N -2.061 120.783 122.820 0.040 0.000 2.115 197 A HA 0.113 nan 4.320 nan 0.000 0.211 197 A C 0.657 178.260 177.584 0.032 0.000 1.169 197 A CA 2.591 54.647 52.037 0.031 0.000 0.787 197 A CB 0.221 19.228 19.000 0.012 0.000 0.858 197 A HN -0.380 7.755 8.150 0.037 0.037 0.474 198 T N -6.329 108.243 114.554 0.030 0.000 3.000 198 T HA 0.263 nan 4.350 nan 0.000 0.248 198 T C 0.879 175.597 174.700 0.030 0.000 1.034 198 T CA 0.195 62.309 62.100 0.024 0.000 1.060 198 T CB 0.991 69.867 68.868 0.013 0.000 0.983 198 T HN -0.513 7.744 8.240 0.029 0.000 0.482 199 R N 2.219 122.740 120.500 0.035 0.000 2.582 199 R HA 0.292 nan 4.340 nan 0.000 0.271 199 R C 0.029 176.366 176.300 0.060 0.000 1.078 199 R CA -2.533 53.587 56.100 0.032 0.000 1.127 199 R CB 0.075 30.382 30.300 0.011 0.000 1.038 199 R HN -0.515 7.777 8.270 0.037 0.000 0.500 200 S N 1.173 116.905 115.700 0.053 0.000 2.576 200 S HA -0.071 nan 4.470 nan 0.000 0.272 200 S C 0.854 175.549 174.600 0.159 0.000 1.352 200 S CA -0.201 58.047 58.200 0.079 0.000 1.021 200 S CB 1.149 64.374 63.200 0.042 0.000 0.887 200 S HN -0.223 8.328 8.310 0.036 -0.219 0.542 201 Y N 2.467 122.743 120.300 -0.040 0.000 2.181 201 Y HA -0.221 nan 4.550 nan 0.000 0.288 201 Y C 0.106 175.976 175.900 -0.050 0.000 1.146 201 Y CA 4.518 62.590 58.100 -0.047 0.000 1.164 201 Y CB -2.949 35.498 38.460 -0.022 0.000 0.982 201 Y HN 0.739 9.148 8.280 0.214 0.000 0.515 202 P HA -0.331 nan 4.420 nan 0.000 0.216 202 P C 1.453 178.755 177.300 0.004 0.000 1.153 202 P CA 3.301 66.425 63.100 0.040 0.000 0.858 202 P CB -0.400 31.313 31.700 0.021 0.000 0.789 203 Q N -2.301 117.495 119.800 -0.007 0.000 2.172 203 Q HA -0.188 nan 4.340 nan 0.000 0.200 203 Q C 2.313 178.233 176.000 -0.133 0.000 0.964 203 Q CA 2.394 58.176 55.803 -0.034 0.000 0.855 203 Q CB -0.595 28.141 28.738 -0.004 0.000 0.918 203 Q HN -0.585 7.696 8.270 0.018 0.000 0.444 204 L N -0.254 120.837 121.223 -0.220 0.000 2.093 204 L HA -0.410 nan 4.340 nan 0.000 0.208 204 L C 1.857 178.115 176.870 -1.020 0.000 1.085 204 L CA 3.164 57.663 54.840 -0.568 0.000 0.755 204 L CB -0.467 41.278 42.059 -0.522 0.000 0.904 204 L HN -0.010 8.039 8.230 -0.117 0.110 0.435 205 H N -0.435 118.258 119.070 -0.628 0.000 2.319 205 H HA -0.438 nan 4.556 nan 0.000 0.299 205 H C 2.329 177.524 175.328 -0.222 0.000 1.092 205 H CA 4.781 60.572 56.048 -0.427 0.000 1.302 205 H CB 0.213 29.865 29.762 -0.183 0.000 1.373 205 H HN -0.340 7.793 8.280 -0.246 0.000 0.497 206 Q N -0.645 119.162 119.800 0.012 0.000 2.096 206 Q HA -0.290 nan 4.340 nan 0.000 0.204 206 Q C 2.486 178.530 176.000 0.072 0.000 0.982 206 Q CA 2.618 58.460 55.803 0.064 0.000 0.850 206 Q CB -0.729 28.023 28.738 0.023 0.000 0.901 206 Q HN -0.626 7.640 8.270 -0.007 0.000 0.422 207 I N -0.311 120.221 120.570 -0.064 0.000 2.226 207 I HA -0.541 nan 4.170 nan 0.000 0.245 207 I C 1.866 178.105 176.117 0.203 0.000 1.100 207 I CA 4.062 65.383 61.300 0.035 0.000 1.374 207 I CB -0.322 37.661 38.000 -0.029 0.000 1.057 207 I HN 0.035 8.048 8.210 -0.187 0.084 0.413 208 F N -1.483 118.497 119.950 0.051 0.000 2.146 208 F HA -0.366 nan 4.527 nan 0.000 0.298 208 F C 2.251 178.125 175.800 0.124 0.000 1.096 208 F CA 1.188 59.206 58.000 0.030 0.000 1.275 208 F CB -1.684 37.241 39.000 -0.124 0.000 1.008 208 F HN -0.342 7.677 8.300 -0.302 0.101 0.480 209 H N 0.560 119.761 119.070 0.217 0.000 2.321 209 H HA -0.380 nan 4.556 nan 0.000 0.300 209 H C 2.854 178.265 175.328 0.139 0.000 1.087 209 H CA 4.359 60.503 56.048 0.161 0.000 1.319 209 H CB 0.455 30.299 29.762 0.137 0.000 1.379 209 H HN -0.270 8.214 8.280 0.342 0.001 0.501 210 E N -0.894 119.354 120.200 0.080 0.000 2.118 210 E HA -0.409 nan 4.350 nan 0.000 0.195 210 E C 2.079 178.691 176.600 0.020 0.000 0.992 210 E CA 2.541 58.943 56.400 0.004 0.000 0.804 210 E CB -0.785 28.968 29.700 0.089 0.000 0.741 210 E HN 0.015 8.428 8.360 0.214 0.075 0.458 211 Y N 0.732 121.047 120.300 0.025 0.000 2.224 211 Y HA -0.389 nan 4.550 nan 0.000 0.289 211 Y C 1.659 177.565 175.900 0.009 0.000 1.146 211 Y CA 3.434 61.564 58.100 0.051 0.000 1.182 211 Y CB 0.268 38.803 38.460 0.124 0.000 0.983 211 Y HN 0.223 8.588 8.280 0.315 0.104 0.524 212 S N -2.076 113.671 115.700 0.078 0.000 2.453 212 S HA -0.197 nan 4.470 nan 0.000 0.231 212 S C 1.239 175.762 174.600 -0.129 0.000 1.005 212 S CA 2.883 61.077 58.200 -0.009 0.000 0.949 212 S CB -0.617 62.608 63.200 0.042 0.000 0.774 212 S HN -0.114 8.288 8.310 0.155 0.000 0.510 213 K N 0.416 120.704 120.400 -0.186 0.000 2.243 213 K HA -0.078 nan 4.320 nan 0.000 0.201 213 K C 1.452 177.924 176.600 -0.214 0.000 1.051 213 K CA 1.904 58.078 56.287 -0.188 0.000 0.970 213 K CB 0.613 32.993 32.500 -0.199 0.000 0.755 213 K HN -0.615 7.383 8.250 -0.190 0.138 0.465 214 I N -7.005 113.383 120.570 -0.302 0.000 3.228 214 I HA 0.083 nan 4.170 nan 0.000 0.279 214 I C 0.446 176.259 176.117 -0.506 0.000 1.221 214 I CA 0.347 61.397 61.300 -0.416 0.000 1.458 214 I CB 0.841 38.529 38.000 -0.521 0.000 1.105 214 I HN -0.595 7.334 8.210 -0.307 0.097 0.445 215 S N 0.000 115.422 115.700 -0.464 0.000 2.704 215 S HA 0.164 nan 4.470 nan 0.000 0.305 215 S C -0.130 174.394 174.600 -0.126 0.000 1.107 215 S CA -1.649 56.382 58.200 -0.282 0.000 0.993 215 S CB 1.449 64.438 63.200 -0.352 0.000 1.110 215 S HN -0.369 7.689 8.310 -0.419 0.000 0.534 216 N N -0.293 118.394 118.700 -0.020 0.000 2.236 216 N HA 0.138 nan 4.740 nan 0.000 0.196 216 N C -0.486 175.048 175.510 0.041 0.000 1.114 216 N CA 0.244 53.294 53.050 -0.000 0.000 0.859 216 N CB 0.567 39.058 38.487 0.006 0.000 0.982 216 N HN 0.440 8.842 8.380 0.036 0.000 0.493 217 K N -0.131 120.323 120.400 0.090 0.000 2.156 217 K HA 0.223 nan 4.320 nan 0.000 0.250 217 K C -0.249 176.476 176.600 0.208 0.000 0.955 217 K CA -0.885 55.481 56.287 0.132 0.000 0.855 217 K CB 2.587 35.179 32.500 0.153 0.000 1.101 217 K HN -0.393 7.855 8.250 0.094 0.058 0.434 218 T N -1.915 112.731 114.554 0.154 0.000 2.828 218 T HA 0.143 nan 4.350 nan 0.000 0.290 218 T C 1.341 176.124 174.700 0.138 0.000 1.019 218 T CA -1.002 61.190 62.100 0.153 0.000 1.031 218 T CB 1.325 70.221 68.868 0.046 0.000 1.001 218 T HN -0.046 8.482 8.240 0.099 -0.228 0.531 219 I N 1.581 122.136 120.570 -0.024 0.000 2.264 219 I HA -0.379 nan 4.170 nan 0.000 0.248 219 I C 1.415 177.400 176.117 -0.220 0.000 1.111 219 I CA 2.183 63.286 61.300 -0.327 0.000 1.382 219 I CB -0.152 37.490 38.000 -0.596 0.000 1.060 219 I HN 0.403 8.628 8.210 0.024 0.000 0.418 220 L N -2.181 118.921 121.223 -0.203 0.000 1.955 220 L HA -0.533 nan 4.340 nan 0.000 0.213 220 L C 2.030 178.859 176.870 -0.069 0.000 1.072 220 L CA 4.134 58.886 54.840 -0.147 0.000 0.755 220 L CB -0.568 41.417 42.059 -0.123 0.000 0.888 220 L HN -0.358 7.741 8.230 -0.218 0.000 0.432 221 Q N -1.749 118.037 119.800 -0.023 0.000 2.062 221 Q HA -0.529 nan 4.340 nan 0.000 0.209 221 Q C 2.517 178.529 176.000 0.020 0.000 0.996 221 Q CA 3.233 59.040 55.803 0.007 0.000 0.859 221 Q CB -0.227 28.533 28.738 0.035 0.000 0.920 221 Q HN -0.565 7.694 8.270 -0.019 0.000 0.415 222 A N -0.842 122.013 122.820 0.059 0.000 1.940 222 A HA -0.293 nan 4.320 nan 0.000 0.219 222 A C 2.142 179.740 177.584 0.023 0.000 1.176 222 A CA 3.016 55.104 52.037 0.084 0.000 0.631 222 A CB -0.813 18.290 19.000 0.173 0.000 0.814 222 A HN 0.207 8.403 8.150 0.076 0.000 0.446 223 I N -1.298 119.268 120.570 -0.007 0.000 2.233 223 I HA -0.530 nan 4.170 nan 0.000 0.243 223 I C 1.902 178.046 176.117 0.045 0.000 1.093 223 I CA 4.147 65.458 61.300 0.018 0.000 1.380 223 I CB -0.213 37.724 38.000 -0.106 0.000 1.067 223 I HN 0.208 8.282 8.210 -0.037 0.114 0.413 224 E N -0.880 119.313 120.200 -0.012 0.000 2.187 224 E HA -0.401 nan 4.350 nan 0.000 0.199 224 E C 2.742 179.330 176.600 -0.019 0.000 1.004 224 E CA 3.278 59.668 56.400 -0.016 0.000 0.813 224 E CB -0.671 29.015 29.700 -0.023 0.000 0.736 224 E HN 0.308 8.649 8.360 -0.031 0.000 0.468 225 N N -1.939 116.743 118.700 -0.030 0.000 2.499 225 N HA 0.018 nan 4.740 nan 0.000 0.182 225 N C 1.524 176.963 175.510 -0.118 0.000 1.034 225 N CA 1.816 54.833 53.050 -0.056 0.000 0.882 225 N CB 0.701 39.164 38.487 -0.041 0.000 1.125 225 N HN -0.407 7.809 8.380 -0.021 0.151 0.436 226 E N -1.414 118.670 120.200 -0.194 0.000 2.274 226 E HA -0.052 nan 4.350 nan 0.000 0.194 226 E C 0.063 176.258 176.600 -0.675 0.000 0.996 226 E CA 1.749 57.887 56.400 -0.437 0.000 0.840 226 E CB 0.948 30.308 29.700 -0.566 0.000 0.772 226 E HN -0.287 7.989 8.360 -0.139 0.000 0.491 227 F N -1.554 118.264 119.950 -0.220 0.000 2.575 227 F HA 0.193 nan 4.527 nan 0.000 0.330 227 F C -1.483 174.232 175.800 -0.143 0.000 1.056 227 F CA -0.571 57.309 58.000 -0.199 0.000 0.964 227 F CB 2.727 41.573 39.000 -0.256 0.000 1.258 227 F HN -0.293 7.932 8.300 -0.062 0.039 0.484 228 S N -0.356 115.403 115.700 0.098 0.000 2.549 228 S HA 0.216 nan 4.470 nan 0.000 0.280 228 S C 0.011 174.596 174.600 -0.024 0.000 1.109 228 S CA -1.184 57.022 58.200 0.010 0.000 0.905 228 S CB 2.743 65.930 63.200 -0.022 0.000 1.081 228 S HN 0.091 8.501 8.310 0.166 0.000 0.477 229 G N 4.621 113.381 108.800 -0.067 0.000 2.547 229 G HA2 -0.468 nan 3.960 nan 0.000 0.271 229 G HA3 -0.468 nan 3.960 nan 0.000 0.271 229 G C -0.016 174.768 174.900 -0.193 0.000 1.209 229 G CA 0.622 45.648 45.100 -0.124 0.000 0.959 229 G HN 0.145 8.400 8.290 -0.058 0.000 0.563 230 D N 1.742 121.944 120.400 -0.330 0.000 2.126 230 D HA -0.245 nan 4.640 nan 0.000 0.190 230 D C 2.020 178.028 176.300 -0.486 0.000 1.001 230 D CA 3.247 56.854 54.000 -0.655 0.000 0.841 230 D CB -0.193 39.897 40.800 -1.184 0.000 0.949 230 D HN 0.170 8.357 8.370 -0.305 0.000 0.446 231 I N -0.804 119.625 120.570 -0.235 0.000 2.394 231 I HA -0.304 nan 4.170 nan 0.000 0.251 231 I C 0.978 176.973 176.117 -0.203 0.000 1.136 231 I CA 1.570 62.831 61.300 -0.065 0.000 1.425 231 I CB 0.075 38.082 38.000 0.011 0.000 1.079 231 I HN -0.372 7.714 8.210 -0.207 0.000 0.425 232 K N -0.182 120.121 120.400 -0.162 0.000 2.057 232 K HA -0.406 nan 4.320 nan 0.000 0.207 232 K C 2.263 178.772 176.600 -0.151 0.000 1.049 232 K CA 3.723 59.916 56.287 -0.155 0.000 0.931 232 K CB -0.684 31.794 32.500 -0.037 0.000 0.714 232 K HN -0.375 7.707 8.250 -0.108 0.104 0.440 233 N N -1.535 117.095 118.700 -0.117 0.000 2.354 233 N HA -0.159 nan 4.740 nan 0.000 0.179 233 N C 2.432 177.926 175.510 -0.027 0.000 1.021 233 N CA 2.812 55.825 53.050 -0.063 0.000 0.887 233 N CB -0.130 38.325 38.487 -0.054 0.000 0.974 233 N HN -0.222 8.074 8.380 -0.140 0.000 0.437 234 G N 1.429 110.225 108.800 -0.006 0.000 2.433 234 G HA2 -0.280 nan 3.960 nan 0.000 0.216 234 G HA3 -0.280 nan 3.960 nan 0.000 0.216 234 G C 0.824 175.685 174.900 -0.065 0.000 1.186 234 G CA 1.917 47.057 45.100 0.067 0.000 0.779 234 G HN 0.195 8.376 8.290 -0.043 0.083 0.543 235 L N 1.081 122.202 121.223 -0.169 0.000 2.093 235 L HA -0.327 nan 4.340 nan 0.000 0.208 235 L C 2.070 178.821 176.870 -0.199 0.000 1.085 235 L CA 2.607 57.307 54.840 -0.234 0.000 0.755 235 L CB -0.095 41.693 42.059 -0.452 0.000 0.904 235 L HN 0.156 8.261 8.230 -0.207 0.000 0.435 236 L N -2.296 118.824 121.223 -0.171 0.000 2.201 236 L HA -0.370 nan 4.340 nan 0.000 0.212 236 L C 1.810 178.607 176.870 -0.122 0.000 1.105 236 L CA 2.705 57.463 54.840 -0.137 0.000 0.775 236 L CB -0.712 41.295 42.059 -0.087 0.000 0.913 236 L HN 0.063 8.191 8.230 -0.170 0.000 0.440 237 A N 0.343 123.089 122.820 -0.123 0.000 1.933 237 A HA -0.325 nan 4.320 nan 0.000 0.218 237 A C 1.931 179.277 177.584 -0.398 0.000 1.175 237 A CA 3.270 55.119 52.037 -0.312 0.000 0.628 237 A CB -1.055 17.779 19.000 -0.276 0.000 0.814 237 A HN -0.142 7.960 8.150 -0.081 0.000 0.444 238 I N -2.047 118.377 120.570 -0.244 0.000 2.233 238 I HA -0.483 nan 4.170 nan 0.000 0.243 238 I C 1.748 177.728 176.117 -0.227 0.000 1.093 238 I CA 4.134 65.309 61.300 -0.208 0.000 1.380 238 I CB -0.094 37.838 38.000 -0.113 0.000 1.067 238 I HN -0.731 7.366 8.210 -0.189 0.000 0.413 239 V N 0.660 120.451 119.914 -0.205 0.000 2.295 239 V HA -0.528 nan 4.120 nan 0.000 0.246 239 V C 1.962 177.937 176.094 -0.199 0.000 1.049 239 V CA 5.024 67.175 62.300 -0.248 0.000 1.024 239 V CB -0.990 30.581 31.823 -0.421 0.000 0.648 239 V HN -0.433 7.635 8.190 -0.203 0.000 0.447 240 K N -1.206 119.081 120.400 -0.188 0.000 2.148 240 K HA -0.323 nan 4.320 nan 0.000 0.204 240 K C 2.537 179.029 176.600 -0.180 0.000 1.050 240 K CA 3.108 59.320 56.287 -0.124 0.000 0.942 240 K CB -0.498 32.011 32.500 0.015 0.000 0.724 240 K HN 0.324 8.459 8.250 -0.191 0.000 0.446 241 S N 0.488 116.001 115.700 -0.311 0.000 2.399 241 S HA -0.265 nan 4.470 nan 0.000 0.231 241 S C 2.059 176.510 174.600 -0.249 0.000 1.022 241 S CA 3.823 61.868 58.200 -0.258 0.000 0.983 241 S CB -0.160 62.910 63.200 -0.218 0.000 0.803 241 S HN 0.018 7.919 8.310 -0.377 0.182 0.480 242 V N 0.553 120.230 119.914 -0.395 0.000 2.407 242 V HA -0.214 nan 4.120 nan 0.000 0.245 242 V C 1.501 177.565 176.094 -0.050 0.000 1.041 242 V CA 2.870 64.924 62.300 -0.410 0.000 1.040 242 V CB -0.490 31.099 31.823 -0.390 0.000 0.671 242 V HN -0.412 7.458 8.190 -0.343 0.114 0.455 243 E N -2.194 117.999 120.200 -0.012 0.000 2.033 243 E HA -0.041 nan 4.350 nan 0.000 0.189 243 E C 0.342 176.972 176.600 0.049 0.000 0.979 243 E CA 1.147 57.591 56.400 0.074 0.000 0.802 243 E CB 1.015 30.730 29.700 0.026 0.000 0.763 243 E HN -0.113 8.219 8.360 -0.046 0.000 0.449 244 N N -0.998 117.688 118.700 -0.024 0.000 2.812 244 N HA 0.101 nan 4.740 nan 0.000 0.262 244 N C -0.906 174.549 175.510 -0.091 0.000 1.241 244 N CA 0.028 53.034 53.050 -0.074 0.000 0.854 244 N CB 1.392 39.880 38.487 0.002 0.000 1.506 244 N HN -0.234 8.121 8.380 -0.042 0.000 0.576 245 R N 5.881 126.252 120.500 -0.215 0.000 2.081 245 R HA -0.296 nan 4.340 nan 0.000 0.235 245 R C 1.275 177.651 176.300 0.128 0.000 1.131 245 R CA 3.444 59.483 56.100 -0.103 0.000 0.960 245 R CB -0.056 30.183 30.300 -0.102 0.000 0.856 245 R HN 0.491 8.586 8.270 -0.292 0.000 0.436 246 F N -3.249 116.856 119.950 0.259 0.000 2.171 246 F HA -0.240 nan 4.527 nan 0.000 0.300 246 F C 1.526 177.466 175.800 0.232 0.000 1.090 246 F CA 1.460 59.629 58.000 0.282 0.000 1.293 246 F CB -1.260 37.855 39.000 0.191 0.000 1.013 246 F HN -0.449 7.547 8.300 -0.728 -0.132 0.486 247 A N -0.594 122.406 122.820 0.299 0.000 1.930 247 A HA -0.320 nan 4.320 nan 0.000 0.217 247 A C 1.700 179.365 177.584 0.135 0.000 1.175 247 A CA 2.710 54.849 52.037 0.170 0.000 0.627 247 A CB -1.007 18.044 19.000 0.086 0.000 0.815 247 A HN -0.573 7.945 8.150 0.231 -0.230 0.443 248 Y N 0.118 120.400 120.300 -0.030 0.000 2.097 248 Y HA -0.502 nan 4.550 nan 0.000 0.282 248 Y C 1.716 177.535 175.900 -0.135 0.000 1.152 248 Y CA 3.944 61.943 58.100 -0.168 0.000 1.136 248 Y CB -0.014 38.208 38.460 -0.397 0.000 0.975 248 Y HN -0.484 7.830 8.280 0.178 0.072 0.498 249 F N -2.808 117.228 119.950 0.144 0.000 2.206 249 F HA -0.378 nan 4.527 nan 0.000 0.298 249 F C 1.941 177.784 175.800 0.073 0.000 1.090 249 F CA 3.484 61.520 58.000 0.059 0.000 1.323 249 F CB -0.802 38.314 39.000 0.193 0.000 1.028 249 F HN -0.301 8.100 8.300 0.168 0.000 0.492 250 A N -1.228 121.801 122.820 0.349 0.000 1.978 250 A HA -0.344 nan 4.320 nan 0.000 0.220 250 A C 2.361 180.133 177.584 0.313 0.000 1.170 250 A CA 3.187 55.465 52.037 0.401 0.000 0.636 250 A CB -1.081 18.128 19.000 0.349 0.000 0.810 250 A HN 0.394 8.767 8.150 0.372 0.000 0.448 251 E N -1.190 119.069 120.200 0.098 0.000 2.021 251 E HA -0.291 nan 4.350 nan 0.000 0.189 251 E C 2.468 178.880 176.600 -0.315 0.000 0.980 251 E CA 2.921 59.254 56.400 -0.111 0.000 0.803 251 E CB 0.086 29.758 29.700 -0.047 0.000 0.766 251 E HN -0.333 8.050 8.360 0.072 0.020 0.449 252 R N -0.957 119.439 120.500 -0.174 0.000 2.117 252 R HA -0.286 nan 4.340 nan 0.000 0.243 252 R C 2.978 179.273 176.300 -0.010 0.000 1.143 252 R CA 2.224 58.277 56.100 -0.078 0.000 0.968 252 R CB -0.536 29.685 30.300 -0.131 0.000 0.863 252 R HN -0.166 7.963 8.270 -0.236 0.000 0.444 253 L N -2.656 118.585 121.223 0.030 0.000 2.093 253 L HA -0.317 nan 4.340 nan 0.000 0.208 253 L C 1.695 178.540 176.870 -0.042 0.000 1.085 253 L CA 3.476 58.326 54.840 0.017 0.000 0.755 253 L CB -0.618 41.452 42.059 0.018 0.000 0.904 253 L HN 0.159 8.433 8.230 0.081 0.005 0.435 254 H N -1.088 117.871 119.070 -0.184 0.000 2.357 254 H HA -0.342 nan 4.556 nan 0.000 0.301 254 H C 1.874 177.023 175.328 -0.298 0.000 1.082 254 H CA 3.805 59.599 56.048 -0.424 0.000 1.342 254 H CB 0.212 29.331 29.762 -1.071 0.000 1.389 254 H HN -0.639 7.564 8.280 0.020 0.089 0.511 255 H N -2.429 116.612 119.070 -0.048 0.000 2.462 255 H HA -0.190 nan 4.556 nan 0.000 0.292 255 H C 2.514 177.810 175.328 -0.053 0.000 1.049 255 H CA 1.649 57.665 56.048 -0.053 0.000 1.334 255 H CB -0.133 29.633 29.762 0.006 0.000 1.404 255 H HN -0.248 7.781 8.280 -0.384 0.021 0.544 256 A N 0.710 123.554 122.820 0.040 0.000 1.930 256 A HA -0.214 nan 4.320 nan 0.000 0.217 256 A C 1.004 178.600 177.584 0.020 0.000 1.175 256 A CA 3.069 55.128 52.037 0.037 0.000 0.627 256 A CB -0.572 18.448 19.000 0.033 0.000 0.815 256 A HN -0.280 7.764 8.150 0.014 0.114 0.443 257 M N -4.424 115.168 119.600 -0.014 0.000 2.495 257 M HA -0.044 nan 4.480 nan 0.000 0.237 257 M C -0.190 176.121 176.300 0.019 0.000 1.131 257 M CA 0.261 55.578 55.300 0.029 0.000 1.032 257 M CB 0.333 33.000 32.600 0.111 0.000 1.513 257 M HN -0.653 7.593 8.290 -0.059 0.009 0.488 258 K N -0.104 120.273 120.400 -0.038 0.000 2.154 258 K HA 0.078 nan 4.320 nan 0.000 0.264 258 K C 0.333 176.936 176.600 0.005 0.000 1.008 258 K CA 0.627 56.892 56.287 -0.037 0.000 0.937 258 K CB 0.606 33.076 32.500 -0.049 0.000 1.002 258 K HN -0.591 7.473 8.250 -0.026 0.170 0.469 259 G N 3.401 112.206 108.800 0.009 0.000 2.575 259 G HA2 -0.334 nan 3.960 nan 0.000 0.267 259 G HA3 -0.334 nan 3.960 nan 0.000 0.267 259 G C -1.515 173.390 174.900 0.008 0.000 1.264 259 G CA -0.234 44.873 45.100 0.011 0.000 0.935 259 G HN 0.197 8.493 8.290 0.009 0.000 0.568 260 L N 2.139 123.367 121.223 0.008 0.000 2.453 260 L HA 0.159 nan 4.340 nan 0.000 0.272 260 L C 1.466 178.343 176.870 0.012 0.000 1.182 260 L CA 2.302 57.146 54.840 0.007 0.000 0.858 260 L CB -0.049 42.014 42.059 0.006 0.000 1.120 260 L HN 0.963 9.198 8.230 0.008 0.000 0.474 261 G N 3.892 112.700 108.800 0.014 0.000 2.633 261 G HA2 -0.308 nan 3.960 nan 0.000 0.263 261 G HA3 -0.308 nan 3.960 nan 0.000 0.263 261 G C -1.769 173.150 174.900 0.032 0.000 1.310 261 G CA -0.331 44.783 45.100 0.023 0.000 0.914 261 G HN 0.355 8.651 8.290 0.011 0.000 0.569 262 T N -0.587 113.994 114.554 0.045 0.000 2.900 262 T HA 0.246 nan 4.350 nan 0.000 0.303 262 T C -1.880 172.855 174.700 0.058 0.000 1.142 262 T CA -0.592 61.542 62.100 0.058 0.000 1.007 262 T CB 3.450 72.371 68.868 0.089 0.000 1.156 262 T HN 0.035 8.301 8.240 0.044 0.000 0.490 263 S N 1.879 117.614 115.700 0.059 0.000 2.665 263 S HA 0.330 nan 4.470 nan 0.000 0.230 263 S C 0.661 175.309 174.600 0.081 0.000 1.326 263 S CA -2.731 55.505 58.200 0.059 0.000 1.055 263 S CB 0.149 63.381 63.200 0.053 0.000 1.178 263 S HN 0.497 8.723 8.310 0.055 0.116 0.489 264 D N 8.386 128.846 120.400 0.100 0.000 2.221 264 D HA -0.308 nan 4.640 nan 0.000 0.204 264 D C 1.455 177.835 176.300 0.134 0.000 0.982 264 D CA 3.605 57.697 54.000 0.154 0.000 0.857 264 D CB 0.011 40.884 40.800 0.122 0.000 0.934 264 D HN -0.056 8.309 8.370 0.087 0.056 0.475 265 K N -1.420 119.035 120.400 0.090 0.000 2.031 265 K HA -0.129 nan 4.320 nan 0.000 0.205 265 K C 2.364 179.023 176.600 0.098 0.000 1.049 265 K CA 3.041 59.378 56.287 0.083 0.000 0.939 265 K CB -0.547 31.986 32.500 0.055 0.000 0.717 265 K HN 0.067 8.281 8.250 0.076 0.081 0.438 266 T N 3.668 118.276 114.554 0.090 0.000 2.777 266 T HA -0.169 nan 4.350 nan 0.000 0.266 266 T C 1.753 176.515 174.700 0.103 0.000 1.040 266 T CA 4.182 66.341 62.100 0.097 0.000 1.141 266 T CB -0.314 68.606 68.868 0.087 0.000 0.868 266 T HN -0.722 7.566 8.240 0.080 0.000 0.444 267 L N 1.695 122.975 121.223 0.096 0.000 1.989 267 L HA -0.328 nan 4.340 nan 0.000 0.211 267 L C 1.284 178.212 176.870 0.097 0.000 1.071 267 L CA 3.264 58.149 54.840 0.075 0.000 0.749 267 L CB -0.234 41.873 42.059 0.080 0.000 0.890 267 L HN -0.261 7.970 8.230 0.098 0.057 0.431 268 I N -2.300 118.365 120.570 0.158 0.000 2.142 268 I HA -0.651 nan 4.170 nan 0.000 0.240 268 I C 1.744 177.994 176.117 0.221 0.000 1.078 268 I CA 4.305 65.713 61.300 0.181 0.000 1.343 268 I CB -0.370 37.759 38.000 0.216 0.000 1.046 268 I HN 0.292 8.502 8.210 0.186 0.111 0.405 269 R N -0.182 120.469 120.500 0.253 0.000 2.096 269 R HA -0.387 nan 4.340 nan 0.000 0.240 269 R C 2.675 179.103 176.300 0.214 0.000 1.139 269 R CA 3.668 59.944 56.100 0.293 0.000 0.952 269 R CB -0.076 30.303 30.300 0.132 0.000 0.854 269 R HN -0.516 7.876 8.270 0.203 0.000 0.436 270 I N -1.705 118.934 120.570 0.115 0.000 2.480 270 I HA -0.379 nan 4.170 nan 0.000 0.251 270 I C 1.924 178.026 176.117 -0.026 0.000 1.124 270 I CA 3.634 64.946 61.300 0.020 0.000 1.444 270 I CB 0.084 38.111 38.000 0.046 0.000 1.098 270 I HN 0.049 8.327 8.210 0.112 0.000 0.428 271 L N -0.299 120.925 121.223 0.002 0.000 2.027 271 L HA -0.402 nan 4.340 nan 0.000 0.206 271 L C 2.449 179.297 176.870 -0.036 0.000 1.074 271 L CA 3.716 58.535 54.840 -0.035 0.000 0.745 271 L CB -0.417 41.616 42.059 -0.043 0.000 0.898 271 L HN -0.556 7.694 8.230 0.033 0.000 0.433 272 V N -1.813 118.094 119.914 -0.011 0.000 2.270 272 V HA -0.452 nan 4.120 nan 0.000 0.245 272 V C 2.394 178.473 176.094 -0.025 0.000 1.043 272 V CA 4.594 66.847 62.300 -0.078 0.000 1.014 272 V CB -0.860 30.826 31.823 -0.228 0.000 0.645 272 V HN -0.059 8.153 8.190 0.036 0.000 0.447 273 S N 0.030 115.801 115.700 0.118 0.000 2.402 273 S HA -0.257 nan 4.470 nan 0.000 0.229 273 S C 1.904 176.502 174.600 -0.003 0.000 1.021 273 S CA 3.471 61.740 58.200 0.115 0.000 0.974 273 S CB -0.110 63.212 63.200 0.203 0.000 0.800 273 S HN -0.196 8.239 8.310 0.209 0.000 0.484 274 R N -0.629 119.826 120.500 -0.076 0.000 2.317 274 R HA 0.212 nan 4.340 nan 0.000 0.208 274 R C 2.313 178.578 176.300 -0.060 0.000 0.914 274 R CA 0.353 56.392 56.100 -0.101 0.000 1.060 274 R CB 0.116 30.287 30.300 -0.215 0.000 1.015 274 R HN -0.005 8.215 8.270 -0.083 0.000 0.498 275 S N 0.944 116.611 115.700 -0.055 0.000 2.387 275 S HA -0.306 nan 4.470 nan 0.000 0.230 275 S C 0.775 175.350 174.600 -0.041 0.000 1.035 275 S CA 4.193 62.362 58.200 -0.051 0.000 1.014 275 S CB -0.463 62.701 63.200 -0.061 0.000 0.836 275 S HN -0.275 7.954 8.310 -0.054 0.048 0.466 276 E N -0.252 119.927 120.200 -0.034 0.000 2.476 276 E HA 0.055 nan 4.350 nan 0.000 0.196 276 E C 0.410 177.006 176.600 -0.007 0.000 1.029 276 E CA 0.376 56.761 56.400 -0.024 0.000 0.896 276 E CB -0.174 29.508 29.700 -0.029 0.000 1.012 276 E HN 0.142 8.480 8.360 -0.036 0.000 0.475 277 I N -1.403 119.168 120.570 0.001 0.000 3.196 277 I HA -0.151 nan 4.170 nan 0.000 0.248 277 I C 0.108 176.250 176.117 0.042 0.000 1.105 277 I CA 1.486 62.804 61.300 0.031 0.000 1.482 277 I CB 1.752 39.781 38.000 0.048 0.000 1.400 277 I HN -0.184 7.835 8.210 -0.011 0.183 0.464 278 D N -3.593 116.825 120.400 0.031 0.000 2.881 278 D HA 0.098 nan 4.640 nan 0.000 0.325 278 D C 0.297 176.553 176.300 -0.073 0.000 1.621 278 D CA -0.679 53.322 54.000 0.001 0.000 0.785 278 D CB 0.349 41.266 40.800 0.195 0.000 1.233 278 D HN -0.479 7.901 8.370 0.017 0.000 0.447 279 L N 1.547 122.735 121.223 -0.058 0.000 2.131 279 L HA -0.216 nan 4.340 nan 0.000 0.210 279 L C 0.391 177.215 176.870 -0.078 0.000 1.092 279 L CA 2.780 57.584 54.840 -0.060 0.000 0.759 279 L CB -0.362 41.664 42.059 -0.054 0.000 0.903 279 L HN -0.569 7.635 8.230 -0.044 0.000 0.435 280 A N -1.223 121.541 122.820 -0.093 0.000 1.858 280 A HA -0.465 nan 4.320 nan 0.000 0.216 280 A C 1.798 179.289 177.584 -0.156 0.000 1.190 280 A CA 3.393 55.375 52.037 -0.091 0.000 0.617 280 A CB -1.022 17.930 19.000 -0.079 0.000 0.827 280 A HN -0.152 7.921 8.150 -0.089 0.023 0.443 281 N N -0.962 117.543 118.700 -0.324 0.000 2.036 281 N HA -0.405 nan 4.740 nan 0.000 0.195 281 N C 2.138 177.435 175.510 -0.356 0.000 1.037 281 N CA 3.779 56.479 53.050 -0.583 0.000 0.855 281 N CB -0.235 37.358 38.487 -1.491 0.000 1.033 281 N HN -0.699 7.486 8.380 -0.326 0.000 0.423 282 I N 0.224 120.676 120.570 -0.197 0.000 2.248 282 I HA -0.593 nan 4.170 nan 0.000 0.248 282 I C 1.753 177.944 176.117 0.124 0.000 1.107 282 I CA 4.241 65.604 61.300 0.105 0.000 1.373 282 I CB -0.406 37.690 38.000 0.160 0.000 1.055 282 I HN -0.074 7.982 8.210 -0.257 0.000 0.418 283 K N -1.209 119.218 120.400 0.045 0.000 2.097 283 K HA -0.343 nan 4.320 nan 0.000 0.205 283 K C 2.257 178.938 176.600 0.135 0.000 1.050 283 K CA 3.768 60.107 56.287 0.087 0.000 0.938 283 K CB -0.281 32.237 32.500 0.030 0.000 0.718 283 K HN 0.045 8.178 8.250 -0.023 0.103 0.442 284 E N -1.376 118.862 120.200 0.062 0.000 2.106 284 E HA -0.257 nan 4.350 nan 0.000 0.192 284 E C 2.256 178.907 176.600 0.084 0.000 0.984 284 E CA 3.080 59.516 56.400 0.061 0.000 0.806 284 E CB -0.476 29.229 29.700 0.008 0.000 0.750 284 E HN -0.444 7.830 8.360 0.000 0.086 0.458 285 T N 2.504 117.118 114.554 0.099 0.000 2.867 285 T HA -0.214 nan 4.350 nan 0.000 0.268 285 T C 1.894 176.631 174.700 0.061 0.000 1.057 285 T CA 4.674 66.833 62.100 0.098 0.000 1.136 285 T CB -0.703 68.277 68.868 0.185 0.000 0.874 285 T HN 0.026 8.314 8.240 0.080 0.000 0.466 286 F N 2.661 122.643 119.950 0.054 0.000 2.051 286 F HA -0.453 nan 4.527 nan 0.000 0.296 286 F C 0.864 176.719 175.800 0.091 0.000 1.122 286 F CA 3.922 61.990 58.000 0.113 0.000 1.201 286 F CB 0.263 39.328 39.000 0.108 0.000 0.978 286 F HN -0.203 8.287 8.300 0.315 0.000 0.472 287 Q N -0.816 119.149 119.800 0.275 0.000 2.045 287 Q HA -0.534 nan 4.340 nan 0.000 0.206 287 Q C 2.294 178.314 176.000 0.032 0.000 0.991 287 Q CA 3.549 59.470 55.803 0.198 0.000 0.851 287 Q CB -0.344 28.507 28.738 0.188 0.000 0.911 287 Q HN -0.428 8.061 8.270 0.366 0.000 0.418 288 A N -1.179 121.634 122.820 -0.012 0.000 1.892 288 A HA -0.260 nan 4.320 nan 0.000 0.218 288 A C 2.062 179.538 177.584 -0.181 0.000 1.188 288 A CA 2.852 54.851 52.037 -0.063 0.000 0.631 288 A CB -0.624 18.351 19.000 -0.041 0.000 0.822 288 A HN -0.266 7.901 8.150 0.029 0.000 0.447 289 M N -4.143 115.240 119.600 -0.362 0.000 2.334 289 M HA -0.183 nan 4.480 nan 0.000 0.266 289 M C 1.340 177.130 176.300 -0.849 0.000 1.082 289 M CA 2.842 57.728 55.300 -0.689 0.000 1.141 289 M CB 1.004 32.942 32.600 -1.103 0.000 1.380 289 M HN -0.306 7.701 8.290 -0.332 0.083 0.440 290 Y N -4.232 115.860 120.300 -0.346 0.000 2.430 290 Y HA 0.110 nan 4.550 nan 0.000 0.248 290 Y C 1.316 177.196 175.900 -0.033 0.000 1.108 290 Y CA -0.054 57.849 58.100 -0.329 0.000 1.264 290 Y CB 1.102 39.072 38.460 -0.817 0.000 1.172 290 Y HN -0.060 7.791 8.280 -0.395 0.192 0.520 291 G N -0.559 108.320 108.800 0.130 0.000 3.922 291 G HA2 -0.381 nan 3.960 nan 0.000 0.208 291 G HA3 -0.381 nan 3.960 nan 0.000 0.208 291 G C -0.611 174.429 174.900 0.234 0.000 1.491 291 G CA 0.094 45.294 45.100 0.166 0.000 1.017 291 G HN 0.131 8.451 8.290 0.049 0.000 0.603 292 K N 2.545 123.172 120.400 0.379 0.000 2.120 292 K HA 0.157 nan 4.320 nan 0.000 0.245 292 K C -1.205 175.726 176.600 0.552 0.000 1.024 292 K CA -0.546 56.004 56.287 0.439 0.000 0.906 292 K CB 0.923 33.727 32.500 0.507 0.000 1.051 292 K HN -0.201 8.265 8.250 0.467 0.064 0.491 293 S N -0.619 115.354 115.700 0.455 0.000 2.617 293 S HA 0.058 nan 4.470 nan 0.000 0.269 293 S C 1.007 175.846 174.600 0.397 0.000 1.292 293 S CA -1.216 57.227 58.200 0.407 0.000 1.010 293 S CB 1.284 64.649 63.200 0.275 0.000 0.944 293 S HN 0.000 8.836 8.310 0.356 -0.312 0.536 294 L N 5.009 126.299 121.223 0.112 0.000 2.083 294 L HA -0.240 nan 4.340 nan 0.000 0.209 294 L C 0.826 177.653 176.870 -0.070 0.000 1.083 294 L CA 2.617 57.245 54.840 -0.354 0.000 0.752 294 L CB -0.253 41.561 42.059 -0.408 0.000 0.899 294 L HN 0.648 8.986 8.230 0.179 0.000 0.433 295 Y N -0.707 119.552 120.300 -0.069 0.000 2.114 295 Y HA -0.597 nan 4.550 nan 0.000 0.284 295 Y C 1.199 177.077 175.900 -0.036 0.000 1.143 295 Y CA 4.624 62.668 58.100 -0.094 0.000 1.135 295 Y CB -0.305 38.073 38.460 -0.136 0.000 0.980 295 Y HN -0.489 7.904 8.280 0.210 0.013 0.499 296 E N -1.445 118.932 120.200 0.295 0.000 2.118 296 E HA -0.476 nan 4.350 nan 0.000 0.195 296 E C 2.467 179.109 176.600 0.069 0.000 0.992 296 E CA 2.768 59.282 56.400 0.190 0.000 0.804 296 E CB -0.680 29.137 29.700 0.195 0.000 0.741 296 E HN -0.161 8.413 8.360 0.357 0.000 0.458 297 F N -0.185 119.752 119.950 -0.022 0.000 2.102 297 F HA -0.336 nan 4.527 nan 0.000 0.298 297 F C 1.820 177.537 175.800 -0.139 0.000 1.105 297 F CA 4.449 62.414 58.000 -0.058 0.000 1.239 297 F CB 0.220 39.165 39.000 -0.091 0.000 0.991 297 F HN -0.259 8.183 8.300 0.390 0.092 0.474 298 I N -1.164 119.389 120.570 -0.027 0.000 2.202 298 I HA -0.647 nan 4.170 nan 0.000 0.242 298 I C 1.493 177.487 176.117 -0.205 0.000 1.091 298 I CA 4.287 65.488 61.300 -0.164 0.000 1.368 298 I CB -0.279 37.544 38.000 -0.295 0.000 1.058 298 I HN -0.333 7.852 8.210 -0.042 0.000 0.410 299 A N -0.722 121.944 122.820 -0.257 0.000 1.948 299 A HA -0.410 nan 4.320 nan 0.000 0.220 299 A C 1.331 178.837 177.584 -0.131 0.000 1.177 299 A CA 3.374 55.278 52.037 -0.222 0.000 0.636 299 A CB -0.883 18.009 19.000 -0.179 0.000 0.815 299 A HN 0.051 8.025 8.150 -0.294 0.000 0.449 300 D N -1.901 118.429 120.400 -0.116 0.000 2.120 300 D HA -0.081 nan 4.640 nan 0.000 0.202 300 D C 1.922 178.173 176.300 -0.082 0.000 0.972 300 D CA 1.676 55.614 54.000 -0.104 0.000 0.837 300 D CB 0.144 40.851 40.800 -0.154 0.000 0.989 300 D HN -0.486 7.810 8.370 -0.121 0.001 0.469 301 D N -1.323 119.035 120.400 -0.069 0.000 2.194 301 D HA -0.068 nan 4.640 nan 0.000 0.204 301 D C 0.548 176.836 176.300 -0.020 0.000 0.964 301 D CA 1.618 55.600 54.000 -0.030 0.000 0.846 301 D CB 0.970 41.775 40.800 0.009 0.000 0.962 301 D HN -0.472 7.854 8.370 -0.074 0.000 0.490 302 C N -2.472 116.791 119.300 -0.063 0.000 2.345 302 C HA 0.260 nan 4.460 nan 0.000 0.369 302 C C -1.342 173.630 174.990 -0.031 0.000 1.273 302 C CA -1.522 57.465 59.018 -0.053 0.000 2.310 302 C CB 1.687 29.277 27.740 -0.250 0.000 2.219 302 C HN -0.008 8.161 8.230 -0.102 0.000 0.587 303 S N -0.257 115.464 115.700 0.035 0.000 2.688 303 S HA 0.163 nan 4.470 nan 0.000 0.275 303 S C -0.362 174.263 174.600 0.042 0.000 1.175 303 S CA -0.609 57.601 58.200 0.017 0.000 0.818 303 S CB 2.872 66.088 63.200 0.027 0.000 1.157 303 S HN -0.053 8.347 8.310 0.149 0.000 0.482 304 G N 0.423 109.222 108.800 -0.002 0.000 2.575 304 G HA2 -0.436 nan 3.960 nan 0.000 0.267 304 G HA3 -0.436 nan 3.960 nan 0.000 0.267 304 G C 0.065 174.922 174.900 -0.071 0.000 1.264 304 G CA 0.629 45.709 45.100 -0.032 0.000 0.935 304 G HN 0.282 8.563 8.290 -0.014 0.000 0.568 305 D N 1.863 122.165 120.400 -0.162 0.000 2.219 305 D HA -0.173 nan 4.640 nan 0.000 0.205 305 D C 1.456 177.688 176.300 -0.112 0.000 0.970 305 D CA 2.962 56.781 54.000 -0.301 0.000 0.851 305 D CB -0.133 40.170 40.800 -0.828 0.000 0.943 305 D HN 0.248 8.507 8.370 -0.185 0.000 0.488 306 Y N 0.999 121.252 120.300 -0.078 0.000 2.070 306 Y HA -0.473 nan 4.550 nan 0.000 0.280 306 Y C 1.241 177.153 175.900 0.020 0.000 1.148 306 Y CA 2.197 60.350 58.100 0.088 0.000 1.125 306 Y CB -0.304 38.197 38.460 0.068 0.000 0.975 306 Y HN -0.552 7.770 8.280 0.129 0.035 0.492 307 K N -1.790 118.484 120.400 -0.211 0.000 2.059 307 K HA -0.525 nan 4.320 nan 0.000 0.212 307 K C 2.194 178.655 176.600 -0.231 0.000 1.050 307 K CA 3.707 59.812 56.287 -0.304 0.000 0.927 307 K CB -0.364 32.022 32.500 -0.189 0.000 0.714 307 K HN -0.442 7.689 8.250 -0.025 0.103 0.447 308 D N -0.339 119.983 120.400 -0.131 0.000 2.084 308 D HA -0.264 nan 4.640 nan 0.000 0.194 308 D C 2.446 178.716 176.300 -0.049 0.000 0.990 308 D CA 3.133 57.081 54.000 -0.085 0.000 0.826 308 D CB -0.393 40.378 40.800 -0.049 0.000 0.971 308 D HN -0.779 7.444 8.370 -0.105 0.084 0.453 309 L N 0.036 121.269 121.223 0.016 0.000 2.013 309 L HA -0.316 nan 4.340 nan 0.000 0.212 309 L C 1.660 178.512 176.870 -0.029 0.000 1.073 309 L CA 3.284 58.166 54.840 0.070 0.000 0.753 309 L CB -0.193 41.998 42.059 0.220 0.000 0.890 309 L HN -0.077 8.175 8.230 0.037 0.000 0.432 310 L N -1.841 119.306 121.223 -0.126 0.000 2.056 310 L HA -0.297 nan 4.340 nan 0.000 0.207 310 L C 2.206 178.957 176.870 -0.198 0.000 1.078 310 L CA 3.543 58.266 54.840 -0.195 0.000 0.749 310 L CB -0.336 41.503 42.059 -0.367 0.000 0.901 310 L HN -0.209 7.924 8.230 -0.156 0.004 0.433 311 L N -2.275 118.800 121.223 -0.247 0.000 2.217 311 L HA -0.438 nan 4.340 nan 0.000 0.211 311 L C 2.411 179.245 176.870 -0.060 0.000 1.107 311 L CA 3.095 57.755 54.840 -0.301 0.000 0.783 311 L CB -0.791 40.966 42.059 -0.503 0.000 0.919 311 L HN 0.054 8.059 8.230 -0.251 0.074 0.442 312 Q N -0.680 119.107 119.800 -0.020 0.000 2.083 312 Q HA -0.286 nan 4.340 nan 0.000 0.198 312 Q C 2.196 178.202 176.000 0.009 0.000 0.969 312 Q CA 2.996 58.817 55.803 0.030 0.000 0.838 312 Q CB 0.168 28.928 28.738 0.037 0.000 0.900 312 Q HN -0.069 8.084 8.270 -0.044 0.091 0.436 313 I N -1.716 118.840 120.570 -0.025 0.000 2.163 313 I HA -0.390 nan 4.170 nan 0.000 0.243 313 I C 1.612 177.713 176.117 -0.028 0.000 1.085 313 I CA 3.454 64.733 61.300 -0.037 0.000 1.347 313 I CB 0.359 38.325 38.000 -0.057 0.000 1.044 313 I HN -0.138 8.050 8.210 -0.036 0.000 0.408 314 T N -0.830 113.703 114.554 -0.035 0.000 2.812 314 T HA -0.110 nan 4.350 nan 0.000 0.264 314 T C 1.006 175.732 174.700 0.043 0.000 1.042 314 T CA 3.079 65.168 62.100 -0.017 0.000 1.140 314 T CB 0.315 69.148 68.868 -0.059 0.000 0.870 314 T HN -0.188 8.016 8.240 -0.059 0.000 0.445 315 G N 1.227 110.085 108.800 0.098 0.000 2.796 315 G HA2 -0.367 nan 3.960 nan 0.000 0.571 315 G HA3 -0.367 nan 3.960 nan 0.000 0.571 315 G C -1.914 173.043 174.900 0.096 0.000 1.370 315 G CA -0.382 44.784 45.100 0.111 0.000 0.856 315 G HN -0.372 7.868 8.290 0.096 0.107 0.538 316 H N 0.000 119.024 119.070 -0.077 0.000 2.539 316 H HA 0.000 nan 4.556 nan 0.000 0.296 316 H CA 0.000 55.887 56.048 -0.268 0.000 1.023 316 H CB 0.000 29.524 29.762 -0.396 0.000 1.292 316 H HN 0.000 8.363 8.280 0.139 0.000 0.496