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 1qv6_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE QVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDRFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 T N -1.439 113.093 114.554 -0.036 0.000 2.959 2 T HA 0.624 5.101 4.350 0.211 0.000 0.254 2 T C 0.930 175.590 174.700 -0.066 0.000 1.003 2 T CA 0.513 62.572 62.100 -0.069 0.000 0.950 2 T CB 0.114 68.912 68.868 -0.117 0.000 1.090 2 T HN 0.945 nan 8.240 nan 0.000 0.503 3 A N 1.098 123.893 122.820 -0.042 0.000 2.540 3 A HA 0.517 4.964 4.320 0.211 0.000 0.239 3 A C 1.791 179.351 177.584 -0.039 0.000 1.061 3 A CA 0.408 52.423 52.037 -0.037 0.000 0.758 3 A CB -1.092 17.894 19.000 -0.024 0.000 0.991 3 A HN 1.499 nan 8.150 nan 0.000 0.502 4 G N 1.488 110.264 108.800 -0.042 0.000 2.189 4 G HA2 -0.261 3.825 3.960 0.211 0.000 0.267 4 G HA3 -0.261 3.825 3.960 0.211 0.000 0.267 4 G C 0.242 175.117 174.900 -0.042 0.000 0.975 4 G CA 1.167 46.243 45.100 -0.039 0.000 0.644 4 G HN 0.900 nan 8.290 nan 0.000 0.537 5 K N -0.462 119.907 120.400 -0.052 0.000 2.281 5 K HA 0.653 5.100 4.320 0.211 0.000 0.242 5 K C 0.256 176.816 176.600 -0.067 0.000 0.971 5 K CA -1.063 55.193 56.287 -0.052 0.000 0.834 5 K CB 2.649 35.118 32.500 -0.051 0.000 1.181 5 K HN 0.004 nan 8.250 nan 0.000 0.435 6 V N 2.880 122.760 119.914 -0.055 0.000 2.585 6 V HA 0.047 4.294 4.120 0.211 0.000 0.296 6 V C 0.281 176.325 176.094 -0.084 0.000 1.035 6 V CA 0.222 62.487 62.300 -0.058 0.000 1.084 6 V CB 0.079 31.884 31.823 -0.029 0.000 0.953 6 V HN 0.534 nan 8.190 nan 0.000 0.483 7 I N 5.557 126.055 120.570 -0.120 0.000 2.359 7 I HA 0.359 4.656 4.170 0.211 0.000 0.294 7 I C 0.278 176.346 176.117 -0.083 0.000 0.987 7 I CA -0.485 60.709 61.300 -0.176 0.000 1.225 7 I CB 1.225 38.982 38.000 -0.406 0.000 1.366 7 I HN 0.530 nan 8.210 nan 0.000 0.466 8 K N 6.170 126.541 120.400 -0.047 0.000 2.211 8 K HA 0.566 5.013 4.320 0.211 0.000 0.275 8 K C -0.788 175.837 176.600 0.041 0.000 1.024 8 K CA -0.452 55.844 56.287 0.015 0.000 0.887 8 K CB 1.436 33.951 32.500 0.024 0.000 1.084 8 K HN 0.786 nan 8.250 nan 0.000 0.463 9 C N -0.009 119.347 119.300 0.093 0.000 3.336 9 C HA 0.503 5.090 4.460 0.211 0.000 0.339 9 C C -0.996 174.090 174.990 0.161 0.000 1.468 9 C CA -1.287 57.821 59.018 0.151 0.000 1.287 9 C CB 1.078 28.968 27.740 0.249 0.000 1.682 9 C HN 0.836 nan 8.230 nan 0.000 0.451 10 K N 0.984 121.500 120.400 0.192 0.000 2.205 10 K HA 0.701 5.148 4.320 0.211 0.000 0.279 10 K C -0.247 176.514 176.600 0.268 0.000 1.027 10 K CA 0.260 56.684 56.287 0.229 0.000 0.932 10 K CB 1.152 33.822 32.500 0.284 0.000 1.032 10 K HN 1.157 nan 8.250 nan 0.000 0.466 11 A N 2.036 125.015 122.820 0.265 0.000 2.594 11 A HA 0.718 5.165 4.320 0.211 0.000 0.291 11 A C -1.658 176.090 177.584 0.274 0.000 1.105 11 A CA -0.811 51.392 52.037 0.277 0.000 0.694 11 A CB 1.699 20.724 19.000 0.042 0.000 1.291 11 A HN 0.691 nan 8.150 nan 0.000 0.410 12 A N 0.843 123.856 122.820 0.322 0.000 2.280 12 A HA 0.604 5.051 4.320 0.211 0.000 0.320 12 A C -0.585 177.055 177.584 0.093 0.000 1.366 12 A CA -0.336 51.764 52.037 0.106 0.000 0.938 12 A CB -0.024 18.889 19.000 -0.145 0.000 1.157 12 A HN 1.153 nan 8.150 nan 0.000 0.536 13 V N 3.530 123.455 119.914 0.019 0.000 2.427 13 V HA 0.312 4.559 4.120 0.211 0.000 0.286 13 V C -0.295 175.708 176.094 -0.151 0.000 1.034 13 V CA -0.483 61.699 62.300 -0.197 0.000 0.893 13 V CB 1.433 32.943 31.823 -0.522 0.000 0.982 13 V HN 0.766 nan 8.190 nan 0.000 0.452 14 L N 4.876 126.000 121.223 -0.165 0.000 2.287 14 L HA 0.424 4.891 4.340 0.211 0.000 0.280 14 L C 0.094 176.846 176.870 -0.196 0.000 1.055 14 L CA 0.237 54.971 54.840 -0.178 0.000 0.863 14 L CB 0.587 42.540 42.059 -0.177 0.000 1.245 14 L HN 0.734 nan 8.230 nan 0.000 0.432 15 W N 2.409 123.679 121.300 -0.051 0.000 2.584 15 W HA 0.165 4.952 4.660 0.212 0.000 0.264 15 W C 0.817 177.311 176.519 -0.042 0.000 1.264 15 W CA -0.005 57.323 57.345 -0.027 0.000 1.306 15 W CB 0.437 29.882 29.460 -0.025 0.000 1.110 15 W HN 0.457 nan 8.180 nan 0.000 0.606 16 E N -0.548 119.716 120.200 0.108 0.000 2.388 16 E HA 0.052 4.529 4.350 0.211 0.000 0.280 16 E C -0.900 175.668 176.600 -0.053 0.000 1.019 16 E CA -0.725 55.697 56.400 0.037 0.000 0.806 16 E CB 1.534 31.260 29.700 0.045 0.000 1.246 16 E HN -0.008 nan 8.360 nan 0.000 0.443 17 E N 2.305 122.472 120.200 -0.054 0.000 2.404 17 E HA 0.124 4.601 4.350 0.211 0.000 0.261 17 E C -0.733 175.810 176.600 -0.095 0.000 1.074 17 E CA -0.338 56.009 56.400 -0.087 0.000 0.917 17 E CB 0.538 30.204 29.700 -0.058 0.000 0.965 17 E HN 0.462 nan 8.360 nan 0.000 0.433 18 K N 0.591 120.918 120.400 -0.122 0.000 3.096 18 K HA -0.159 4.288 4.320 0.211 0.000 0.266 18 K C -0.928 175.602 176.600 -0.116 0.000 1.043 18 K CA 0.755 56.979 56.287 -0.105 0.000 0.758 18 K CB -1.069 31.394 32.500 -0.062 0.000 1.260 18 K HN 0.487 nan 8.250 nan 0.000 0.481 19 K N -0.474 119.820 120.400 -0.176 0.000 2.508 19 K HA 0.441 4.887 4.320 0.211 0.000 0.260 19 K C -2.767 173.665 176.600 -0.280 0.000 0.949 19 K CA -2.174 54.014 56.287 -0.165 0.000 0.834 19 K CB 1.575 34.011 32.500 -0.106 0.000 1.365 19 K HN -0.257 nan 8.250 nan 0.000 0.437 20 P HA 0.122 nan 4.420 nan 0.000 0.269 20 P C -0.412 176.731 177.300 -0.262 0.000 1.215 20 P CA -0.039 62.925 63.100 -0.226 0.000 0.780 20 P CB 0.200 31.847 31.700 -0.089 0.000 0.898 21 F N -0.021 119.805 119.950 -0.206 0.000 2.506 21 F HA 0.129 4.782 4.527 0.210 0.000 0.351 21 F C 1.526 177.266 175.800 -0.099 0.000 1.136 21 F CA 0.533 58.422 58.000 -0.184 0.000 1.298 21 F CB 0.222 39.050 39.000 -0.286 0.000 1.145 21 F HN 0.106 nan 8.300 nan 0.000 0.593 22 S N 3.892 119.685 115.700 0.156 0.000 2.420 22 S HA 0.506 5.103 4.470 0.211 0.000 0.313 22 S C -0.475 174.191 174.600 0.110 0.000 1.079 22 S CA -0.687 57.606 58.200 0.156 0.000 1.104 22 S CB -0.283 63.112 63.200 0.325 0.000 0.969 22 S HN 0.455 nan 8.310 nan 0.000 0.471 23 I N 6.159 126.757 120.570 0.046 0.000 2.308 23 I HA 0.324 4.621 4.170 0.211 0.000 0.293 23 I C 0.503 176.666 176.117 0.077 0.000 1.078 23 I CA 0.219 61.528 61.300 0.016 0.000 1.292 23 I CB 0.119 38.069 38.000 -0.082 0.000 1.423 23 I HN 0.730 nan 8.210 nan 0.000 0.493 24 E N 4.450 124.720 120.200 0.116 0.000 2.435 24 E HA 0.372 4.849 4.350 0.211 0.000 0.272 24 E C -1.239 175.440 176.600 0.132 0.000 1.031 24 E CA -1.084 55.393 56.400 0.127 0.000 0.872 24 E CB 1.057 30.851 29.700 0.157 0.000 1.588 24 E HN 0.387 nan 8.360 nan 0.000 0.460 25 E N 1.067 121.340 120.200 0.123 0.000 2.289 25 E HA 0.352 4.829 4.350 0.211 0.000 0.278 25 E C -0.507 176.160 176.600 0.113 0.000 1.032 25 E CA -0.711 55.758 56.400 0.115 0.000 0.854 25 E CB 1.313 31.072 29.700 0.098 0.000 1.046 25 E HN 0.453 nan 8.360 nan 0.000 0.409 26 V N 0.724 120.702 119.914 0.107 0.000 3.074 26 V HA 0.579 4.826 4.120 0.211 0.000 0.314 26 V C -0.787 175.376 176.094 0.116 0.000 1.117 26 V CA -0.939 61.423 62.300 0.104 0.000 1.014 26 V CB 1.884 33.748 31.823 0.068 0.000 1.057 26 V HN 0.728 nan 8.190 nan 0.000 0.438 27 E N 1.031 121.306 120.200 0.125 0.000 2.151 27 E HA 0.635 5.111 4.350 0.211 0.000 0.275 27 E C -1.440 175.239 176.600 0.132 0.000 0.936 27 E CA -0.752 55.706 56.400 0.097 0.000 0.777 27 E CB 2.348 32.088 29.700 0.068 0.000 1.108 27 E HN 0.614 nan 8.360 nan 0.000 0.401 28 V N 2.594 122.557 119.914 0.082 0.000 2.334 28 V HA 0.381 4.628 4.120 0.211 0.000 0.281 28 V C 0.300 176.369 176.094 -0.043 0.000 1.016 28 V CA -0.792 61.532 62.300 0.040 0.000 0.832 28 V CB 1.099 32.968 31.823 0.076 0.000 0.999 28 V HN 0.799 nan 8.190 nan 0.000 0.439 29 A N 8.333 131.114 122.820 -0.066 0.000 2.425 29 A HA 0.623 5.070 4.320 0.211 0.000 0.242 29 A C -2.121 175.419 177.584 -0.074 0.000 1.077 29 A CA -0.983 51.017 52.037 -0.062 0.000 0.781 29 A CB -0.161 18.803 19.000 -0.060 0.000 1.020 29 A HN 0.632 nan 8.150 nan 0.000 0.494 30 P HA 0.221 nan 4.420 nan 0.000 0.270 30 P C -2.660 174.607 177.300 -0.055 0.000 1.223 30 P CA -1.170 61.895 63.100 -0.059 0.000 0.785 30 P CB -0.443 31.227 31.700 -0.051 0.000 0.923 31 P HA 0.189 nan 4.420 nan 0.000 0.276 31 P C -0.085 177.187 177.300 -0.047 0.000 1.230 31 P CA 0.115 63.187 63.100 -0.047 0.000 0.776 31 P CB 0.829 32.507 31.700 -0.038 0.000 0.888 32 K N 1.434 121.808 120.400 -0.045 0.000 2.488 32 K HA 0.532 4.979 4.320 0.211 0.000 0.255 32 K C 0.485 177.057 176.600 -0.047 0.000 1.036 32 K CA -0.795 55.467 56.287 -0.041 0.000 0.990 32 K CB 0.189 32.670 32.500 -0.031 0.000 1.304 32 K HN 0.477 nan 8.250 nan 0.000 0.505 33 A N 1.424 124.217 122.820 -0.044 0.000 2.587 33 A HA -0.076 4.371 4.320 0.211 0.000 0.235 33 A C -0.021 177.548 177.584 -0.025 0.000 1.044 33 A CA 0.432 52.415 52.037 -0.091 0.000 0.754 33 A CB -0.580 18.420 19.000 0.001 0.000 0.968 33 A HN 0.895 nan 8.150 nan 0.000 0.509 34 H N -0.275 118.779 119.070 -0.027 0.000 2.861 34 H HA -0.139 4.544 4.556 0.212 0.000 0.289 34 H C 0.002 175.310 175.328 -0.033 0.000 1.176 34 H CA 1.621 57.652 56.048 -0.028 0.000 1.146 34 H CB -1.505 28.240 29.762 -0.029 0.000 1.330 34 H HN 0.897 nan 8.280 nan 0.000 0.379 35 E N -0.121 120.086 120.200 0.013 0.000 2.263 35 E HA 0.685 5.162 4.350 0.211 0.000 0.264 35 E C -0.269 176.323 176.600 -0.013 0.000 0.923 35 E CA -1.007 55.392 56.400 -0.002 0.000 0.802 35 E CB 2.904 32.590 29.700 -0.022 0.000 1.228 35 E HN -0.037 nan 8.360 nan 0.000 0.417 36 V N 1.709 121.619 119.914 -0.007 0.000 2.577 36 V HA 0.379 4.626 4.120 0.211 0.000 0.303 36 V C -0.590 175.508 176.094 0.006 0.000 1.042 36 V CA -0.760 61.539 62.300 -0.002 0.000 0.872 36 V CB 1.784 33.610 31.823 0.004 0.000 0.998 36 V HN 0.535 nan 8.190 nan 0.000 0.423 37 R N 4.345 124.853 120.500 0.013 0.000 2.294 37 R HA 0.737 5.203 4.340 0.211 0.000 0.319 37 R C -1.204 175.136 176.300 0.066 0.000 0.984 37 R CA -0.400 55.724 56.100 0.040 0.000 0.861 37 R CB 0.991 31.313 30.300 0.036 0.000 1.104 37 R HN 0.713 nan 8.270 nan 0.000 0.451 38 I N 3.786 124.395 120.570 0.066 0.000 2.433 38 I HA 0.274 4.571 4.170 0.211 0.000 0.292 38 I C -0.165 175.899 176.117 -0.087 0.000 1.001 38 I CA -0.807 60.494 61.300 0.002 0.000 1.119 38 I CB 1.946 39.926 38.000 -0.033 0.000 1.289 38 I HN 0.445 nan 8.210 nan 0.000 0.438 39 K N 7.008 127.282 120.400 -0.210 0.000 2.285 39 K HA 0.334 4.781 4.320 0.211 0.000 0.286 39 K C -0.475 175.815 176.600 -0.517 0.000 1.072 39 K CA -0.684 55.221 56.287 -0.637 0.000 0.913 39 K CB 0.609 32.782 32.500 -0.545 0.000 1.067 39 K HN 0.457 nan 8.250 nan 0.000 0.479 40 M N 4.028 123.189 119.600 -0.732 0.000 2.228 40 M HA 0.020 4.626 4.480 0.211 0.000 0.351 40 M C 0.803 176.765 176.300 -0.563 0.000 1.233 40 M CA 0.116 54.969 55.300 -0.745 0.000 1.129 40 M CB 1.128 32.910 32.600 -1.363 0.000 1.604 40 M HN 0.460 nan 8.290 nan 0.000 0.457 41 V N 1.489 121.307 119.914 -0.160 0.000 3.013 41 V HA 0.413 4.660 4.120 0.211 0.000 0.238 41 V C 0.444 176.721 176.094 0.305 0.000 1.161 41 V CA 0.812 63.151 62.300 0.065 0.000 1.170 41 V CB 0.801 32.631 31.823 0.012 0.000 0.917 41 V HN 0.918 nan 8.190 nan 0.000 0.478 42 A N -0.951 122.028 122.820 0.266 0.000 2.547 42 A HA 0.732 5.179 4.320 0.211 0.000 0.297 42 A C -0.721 177.022 177.584 0.264 0.000 1.056 42 A CA -0.151 52.036 52.037 0.249 0.000 0.688 42 A CB 2.067 21.134 19.000 0.111 0.000 1.282 42 A HN 0.029 nan 8.150 nan 0.000 0.400 43 T N 0.498 115.202 114.554 0.250 0.000 2.952 43 T HA 0.650 5.127 4.350 0.211 0.000 0.305 43 T C 0.197 175.002 174.700 0.174 0.000 1.064 43 T CA 0.351 62.601 62.100 0.250 0.000 1.008 43 T CB 1.202 70.333 68.868 0.438 0.000 1.078 43 T HN 1.623 nan 8.240 nan 0.000 0.459 44 G N 2.791 111.664 108.800 0.121 0.000 2.504 44 G HA2 0.640 4.727 3.960 0.211 0.000 0.288 44 G HA3 0.640 4.727 3.960 0.211 0.000 0.288 44 G C -0.500 174.454 174.900 0.090 0.000 1.182 44 G CA -0.698 44.441 45.100 0.065 0.000 0.894 44 G HN 0.830 nan 8.290 nan 0.000 0.521 45 I N 0.733 121.292 120.570 -0.018 0.000 2.307 45 I HA 0.215 4.512 4.170 0.211 0.000 0.289 45 I C 0.082 176.134 176.117 -0.107 0.000 1.021 45 I CA -0.435 60.789 61.300 -0.126 0.000 1.224 45 I CB 1.125 38.851 38.000 -0.458 0.000 1.376 45 I HN 0.330 nan 8.210 nan 0.000 0.470 46 C N 6.272 125.565 119.300 -0.012 0.000 2.366 46 C HA 0.382 4.969 4.460 0.211 0.000 0.345 46 C C 1.955 177.011 174.990 0.110 0.000 1.209 46 C CA -0.602 58.448 59.018 0.053 0.000 2.050 46 C CB 1.351 29.143 27.740 0.086 0.000 2.359 46 C HN 0.955 nan 8.230 nan 0.000 0.527 47 R N 2.372 122.929 120.500 0.095 0.000 2.117 47 R HA -0.077 4.390 4.340 0.211 0.000 0.243 47 R C 2.105 178.501 176.300 0.159 0.000 1.143 47 R CA 2.490 58.653 56.100 0.105 0.000 0.968 47 R CB -0.710 29.640 30.300 0.084 0.000 0.863 47 R HN 0.829 nan 8.270 nan 0.000 0.444 48 S N 0.734 116.544 115.700 0.183 0.000 2.383 48 S HA -0.137 4.459 4.470 0.211 0.000 0.229 48 S C 1.190 175.928 174.600 0.230 0.000 1.030 48 S CA 1.517 59.819 58.200 0.170 0.000 1.002 48 S CB -0.323 62.919 63.200 0.070 0.000 0.829 48 S HN 0.467 nan 8.310 nan 0.000 0.467 49 D N 0.860 121.481 120.400 0.368 0.000 2.144 49 D HA -0.106 4.661 4.640 0.211 0.000 0.200 49 D C 1.624 178.202 176.300 0.464 0.000 0.978 49 D CA 1.060 55.306 54.000 0.410 0.000 0.833 49 D CB -0.383 40.827 40.800 0.685 0.000 0.961 49 D HN 0.372 nan 8.370 nan 0.000 0.470 50 D N 0.772 121.470 120.400 0.497 0.000 2.144 50 D HA -0.121 4.646 4.640 0.211 0.000 0.200 50 D C 1.959 178.375 176.300 0.193 0.000 0.978 50 D CA 0.891 55.148 54.000 0.429 0.000 0.833 50 D CB 0.095 41.102 40.800 0.346 0.000 0.961 50 D HN 0.121 nan 8.370 nan 0.000 0.470 51 Q N -0.493 119.395 119.800 0.147 0.000 2.226 51 Q HA -0.091 4.376 4.340 0.211 0.000 0.204 51 Q C 2.229 178.251 176.000 0.037 0.000 0.975 51 Q CA 0.801 56.652 55.803 0.081 0.000 0.866 51 Q CB 0.197 28.980 28.738 0.076 0.000 0.915 51 Q HN 0.246 nan 8.270 nan 0.000 0.440 52 V N -0.136 119.786 119.914 0.013 0.000 2.323 52 V HA -0.210 4.037 4.120 0.211 0.000 0.244 52 V C 2.160 178.201 176.094 -0.088 0.000 1.041 52 V CA 1.328 63.581 62.300 -0.079 0.000 1.025 52 V CB -0.310 31.357 31.823 -0.260 0.000 0.656 52 V HN 0.185 nan 8.190 nan 0.000 0.451 53 V N -0.338 119.525 119.914 -0.086 0.000 2.343 53 V HA -0.246 4.001 4.120 0.211 0.000 0.247 53 V C 2.514 178.551 176.094 -0.094 0.000 1.051 53 V CA 2.346 64.545 62.300 -0.168 0.000 1.036 53 V CB -0.779 30.885 31.823 -0.265 0.000 0.654 53 V HN 0.533 nan 8.190 nan 0.000 0.451 54 S N -0.600 115.082 115.700 -0.031 0.000 2.447 54 S HA 0.065 4.661 4.470 0.211 0.000 0.233 54 S C 1.761 176.351 174.600 -0.017 0.000 1.006 54 S CA 1.155 59.347 58.200 -0.013 0.000 0.957 54 S CB -0.020 63.191 63.200 0.019 0.000 0.773 54 S HN 0.995 nan 8.310 nan 0.000 0.507 55 G N 0.504 109.291 108.800 -0.021 0.000 2.175 55 G HA2 -0.308 3.779 3.960 0.211 0.000 0.244 55 G HA3 -0.308 3.779 3.960 0.211 0.000 0.244 55 G C 0.921 175.820 174.900 -0.001 0.000 0.982 55 G CA 0.948 46.038 45.100 -0.016 0.000 0.641 55 G HN 0.671 nan 8.290 nan 0.000 0.527 56 T N -2.131 112.429 114.554 0.009 0.000 3.067 56 T HA 0.483 4.960 4.350 0.211 0.000 0.261 56 T C 0.827 175.540 174.700 0.022 0.000 1.110 56 T CA 1.133 63.243 62.100 0.016 0.000 1.113 56 T CB 0.487 69.368 68.868 0.022 0.000 0.917 56 T HN 0.992 nan 8.240 nan 0.000 0.499 57 L N 2.452 123.691 121.223 0.027 0.000 2.294 57 L HA 0.622 5.089 4.340 0.211 0.000 0.283 57 L C -0.886 176.008 176.870 0.040 0.000 1.015 57 L CA -1.218 53.647 54.840 0.043 0.000 0.831 57 L CB 1.630 43.730 42.059 0.068 0.000 1.217 57 L HN -0.054 nan 8.230 nan 0.000 0.420 58 V N 4.592 124.531 119.914 0.041 0.000 2.465 58 V HA 0.652 4.899 4.120 0.211 0.000 0.279 58 V C 0.317 176.444 176.094 0.055 0.000 1.045 58 V CA -0.089 62.228 62.300 0.030 0.000 0.938 58 V CB 1.295 33.128 31.823 0.018 0.000 0.986 58 V HN 0.896 nan 8.190 nan 0.000 0.467 59 T N 6.009 120.584 114.554 0.036 0.000 2.942 59 T HA 0.476 4.952 4.350 0.211 0.000 0.327 59 T C -2.978 171.695 174.700 -0.045 0.000 1.360 59 T CA -1.170 60.961 62.100 0.052 0.000 1.055 59 T CB 2.143 71.136 68.868 0.209 0.000 1.261 59 T HN 0.415 nan 8.240 nan 0.000 0.485 60 P HA 0.355 nan 4.420 nan 0.000 0.264 60 P C -0.894 176.226 177.300 -0.300 0.000 1.193 60 P CA -0.032 62.849 63.100 -0.365 0.000 0.763 60 P CB 0.275 31.463 31.700 -0.853 0.000 0.810 61 L N 4.733 125.891 121.223 -0.109 0.000 2.303 61 L HA 0.613 5.080 4.340 0.211 0.000 0.266 61 L C -1.944 175.056 176.870 0.216 0.000 1.011 61 L CA -2.430 52.442 54.840 0.053 0.000 0.818 61 L CB 1.398 43.471 42.059 0.023 0.000 1.326 61 L HN 0.252 nan 8.230 nan 0.000 0.435 62 P HA 0.195 nan 4.420 nan 0.000 0.274 62 P C -1.083 176.245 177.300 0.046 0.000 1.237 62 P CA -0.169 62.961 63.100 0.050 0.000 0.793 62 P CB 2.227 33.873 31.700 -0.091 0.000 0.977 63 V N 2.371 122.242 119.914 -0.073 0.000 3.049 63 V HA 0.422 4.669 4.120 0.211 0.000 0.309 63 V C -0.753 175.271 176.094 -0.116 0.000 1.148 63 V CA -1.130 61.159 62.300 -0.018 0.000 0.990 63 V CB 2.225 34.060 31.823 0.021 0.000 1.039 63 V HN 0.344 nan 8.190 nan 0.000 0.430 64 I N 5.478 125.960 120.570 -0.147 0.000 2.291 64 I HA 0.576 4.872 4.170 0.211 0.000 0.290 64 I C 0.781 176.875 176.117 -0.038 0.000 1.050 64 I CA 0.009 61.201 61.300 -0.181 0.000 1.245 64 I CB 1.224 38.892 38.000 -0.554 0.000 1.405 64 I HN 0.806 nan 8.210 nan 0.000 0.478 65 A N 4.895 127.703 122.820 -0.021 0.000 2.336 65 A HA 0.850 5.296 4.320 0.211 0.000 0.278 65 A C 0.606 177.838 177.584 -0.587 0.000 1.371 65 A CA 0.175 52.088 52.037 -0.207 0.000 0.842 65 A CB -0.016 18.900 19.000 -0.140 0.000 1.363 65 A HN 1.002 nan 8.150 nan 0.000 0.517 66 G N -1.629 106.646 108.800 -0.875 0.000 3.190 66 G HA2 0.214 4.300 3.960 0.211 0.000 0.686 66 G HA3 0.214 4.300 3.960 0.211 0.000 0.686 66 G C -0.255 174.564 174.900 -0.134 0.000 1.033 66 G CA 0.354 44.706 45.100 -1.248 0.000 0.797 66 G HN 2.188 nan 8.290 nan 0.000 0.567 67 H N 0.129 119.135 119.070 -0.107 0.000 3.935 67 H HA 0.278 4.961 4.556 0.212 0.000 0.264 67 H C 0.275 175.651 175.328 0.080 0.000 1.148 67 H CA 0.476 56.533 56.048 0.015 0.000 1.177 67 H CB 0.768 30.503 29.762 -0.046 0.000 1.511 67 H HN 0.601 nan 8.280 nan 0.000 0.745 68 E N 1.616 121.617 120.200 -0.330 0.000 2.035 68 E HA 0.618 5.094 4.350 0.211 0.000 0.271 68 E C -1.029 175.579 176.600 0.013 0.000 0.953 68 E CA -0.489 55.846 56.400 -0.109 0.000 0.777 68 E CB 0.709 30.298 29.700 -0.185 0.000 1.104 68 E HN 0.508 nan 8.360 nan 0.000 0.408 69 A N 2.826 125.682 122.820 0.060 0.000 2.581 69 A HA 0.887 5.334 4.320 0.211 0.000 0.290 69 A C -1.654 175.963 177.584 0.055 0.000 1.119 69 A CA -0.211 51.872 52.037 0.076 0.000 0.670 69 A CB 1.556 20.604 19.000 0.081 0.000 1.280 69 A HN 0.608 nan 8.150 nan 0.000 0.425 70 A N -0.934 121.913 122.820 0.045 0.000 2.572 70 A HA 0.982 5.429 4.320 0.211 0.000 0.295 70 A C -0.066 177.509 177.584 -0.015 0.000 1.072 70 A CA 0.107 52.153 52.037 0.016 0.000 0.691 70 A CB 1.432 20.443 19.000 0.018 0.000 1.291 70 A HN 2.579 nan 8.150 nan 0.000 0.404 71 G N -0.513 108.263 108.800 -0.039 0.000 2.650 71 G HA2 0.610 4.697 3.960 0.211 0.000 0.310 71 G HA3 0.610 4.697 3.960 0.211 0.000 0.310 71 G C -1.738 173.125 174.900 -0.062 0.000 1.270 71 G CA -0.469 44.581 45.100 -0.084 0.000 0.810 71 G HN 0.822 nan 8.290 nan 0.000 0.493 72 I N 0.515 121.037 120.570 -0.080 0.000 2.533 72 I HA 0.332 4.629 4.170 0.211 0.000 0.290 72 I C -0.131 175.965 176.117 -0.036 0.000 1.056 72 I CA -1.008 60.264 61.300 -0.046 0.000 1.057 72 I CB 2.409 40.383 38.000 -0.043 0.000 1.240 72 I HN 0.191 nan 8.210 nan 0.000 0.423 73 V N 5.823 125.730 119.914 -0.013 0.000 2.540 73 V HA -0.035 4.212 4.120 0.211 0.000 0.297 73 V C 1.249 177.357 176.094 0.023 0.000 1.024 73 V CA 0.446 62.749 62.300 0.004 0.000 1.105 73 V CB 0.817 32.642 31.823 0.004 0.000 0.938 73 V HN 0.867 nan 8.190 nan 0.000 0.482 74 E N 3.288 123.520 120.200 0.052 0.000 2.162 74 E HA 0.037 4.513 4.350 0.211 0.000 0.193 74 E C 0.630 177.256 176.600 0.042 0.000 0.953 74 E CA 1.055 57.505 56.400 0.084 0.000 0.849 74 E CB 0.875 30.697 29.700 0.202 0.000 0.810 74 E HN 0.845 nan 8.360 nan 0.000 0.470 75 S N -0.084 115.632 115.700 0.027 0.000 2.587 75 S HA 0.572 5.169 4.470 0.211 0.000 0.269 75 S C -0.464 174.132 174.600 -0.006 0.000 1.154 75 S CA -0.911 57.291 58.200 0.003 0.000 0.824 75 S CB 1.071 64.265 63.200 -0.009 0.000 1.118 75 S HN 0.267 nan 8.310 nan 0.000 0.462 76 I N -0.858 119.701 120.570 -0.018 0.000 2.608 76 I HA 0.915 5.211 4.170 0.211 0.000 0.295 76 I C 0.335 176.424 176.117 -0.046 0.000 1.049 76 I CA -1.028 60.256 61.300 -0.028 0.000 1.063 76 I CB 1.615 39.599 38.000 -0.027 0.000 1.248 76 I HN 0.869 nan 8.210 nan 0.000 0.424 77 G N 2.927 111.691 108.800 -0.060 0.000 2.616 77 G HA2 0.223 4.309 3.960 0.211 0.000 0.268 77 G HA3 0.223 4.309 3.960 0.211 0.000 0.268 77 G C -0.563 174.260 174.900 -0.128 0.000 1.213 77 G CA -0.553 44.497 45.100 -0.084 0.000 0.926 77 G HN 0.893 nan 8.290 nan 0.000 0.523 78 E N -0.830 119.284 120.200 -0.145 0.000 2.442 78 E HA 0.320 4.797 4.350 0.211 0.000 0.262 78 E C 1.363 177.753 176.600 -0.351 0.000 1.004 78 E CA 1.053 57.346 56.400 -0.178 0.000 0.928 78 E CB 0.110 29.727 29.700 -0.137 0.000 0.937 78 E HN 1.005 nan 8.360 nan 0.000 0.446 79 G N 2.531 111.154 108.800 -0.294 0.000 2.199 79 G HA2 -0.265 3.821 3.960 0.211 0.000 0.254 79 G HA3 -0.265 3.821 3.960 0.211 0.000 0.254 79 G C 0.163 174.924 174.900 -0.231 0.000 0.982 79 G CA 0.109 44.979 45.100 -0.383 0.000 0.632 79 G HN 0.524 nan 8.290 nan 0.000 0.529 80 V N 1.995 121.807 119.914 -0.168 0.000 2.521 80 V HA 0.482 4.729 4.120 0.211 0.000 0.286 80 V C 1.551 177.641 176.094 -0.007 0.000 1.034 80 V CA 1.426 63.705 62.300 -0.035 0.000 1.045 80 V CB 1.291 33.092 31.823 -0.036 0.000 0.974 80 V HN 0.780 nan 8.190 nan 0.000 0.480 81 T N -1.447 113.123 114.554 0.026 0.000 3.016 81 T HA -0.010 4.466 4.350 0.211 0.000 0.271 81 T C 1.205 175.915 174.700 0.017 0.000 0.968 81 T CA 0.481 62.592 62.100 0.018 0.000 0.891 81 T CB 0.221 69.106 68.868 0.028 0.000 1.149 81 T HN 0.693 nan 8.240 nan 0.000 0.524 82 T N 0.569 115.135 114.554 0.020 0.000 3.022 82 T HA 0.470 4.947 4.350 0.211 0.000 0.250 82 T C 0.538 175.245 174.700 0.011 0.000 1.060 82 T CA 0.354 62.463 62.100 0.015 0.000 1.013 82 T CB -0.165 68.713 68.868 0.017 0.000 0.982 82 T HN 0.598 nan 8.240 nan 0.000 0.508 83 V N -1.945 117.974 119.914 0.008 0.000 3.159 83 V HA 0.835 5.082 4.120 0.211 0.000 0.308 83 V C -1.335 174.760 176.094 0.001 0.000 1.190 83 V CA -1.689 60.614 62.300 0.005 0.000 1.037 83 V CB 2.214 34.040 31.823 0.005 0.000 1.060 83 V HN 0.211 nan 8.190 nan 0.000 0.437 84 R N 1.003 121.503 120.500 0.000 0.000 2.808 84 R HA 0.642 5.108 4.340 0.211 0.000 0.272 84 R C -3.016 173.284 176.300 0.000 0.000 0.995 84 R CA -2.085 54.014 56.100 -0.002 0.000 0.917 84 R CB 2.435 32.734 30.300 -0.002 0.000 1.217 84 R HN 0.508 nan 8.270 nan 0.000 0.471 85 P HA -0.042 nan 4.420 nan 0.000 0.262 85 P C 0.472 177.775 177.300 0.004 0.000 1.182 85 P CA 1.335 64.438 63.100 0.004 0.000 0.761 85 P CB 0.496 32.198 31.700 0.004 0.000 0.795 86 G N 1.884 110.687 108.800 0.006 0.000 2.217 86 G HA2 -0.191 3.896 3.960 0.211 0.000 0.246 86 G HA3 -0.191 3.896 3.960 0.211 0.000 0.246 86 G C -0.005 174.895 174.900 0.000 0.000 0.990 86 G CA -0.300 44.802 45.100 0.003 0.000 0.627 86 G HN 0.498 nan 8.290 nan 0.000 0.522 87 D N 1.321 121.722 120.400 0.000 0.000 2.382 87 D HA 0.401 5.167 4.640 0.211 0.000 0.245 87 D C 0.744 177.042 176.300 -0.003 0.000 1.120 87 D CA 0.233 54.233 54.000 0.000 0.000 0.890 87 D CB 0.751 41.552 40.800 0.002 0.000 1.201 87 D HN 0.306 nan 8.370 nan 0.000 0.433 88 K N 0.707 121.107 120.400 -0.001 0.000 2.298 88 K HA 0.391 4.838 4.320 0.211 0.000 0.280 88 K C -0.242 176.358 176.600 0.001 0.000 1.032 88 K CA -0.497 55.789 56.287 -0.002 0.000 0.958 88 K CB 0.974 33.477 32.500 0.004 0.000 0.978 88 K HN 0.271 nan 8.250 nan 0.000 0.472 89 V N 0.157 120.069 119.914 -0.002 0.000 3.147 89 V HA 0.599 4.845 4.120 0.211 0.000 0.306 89 V C -0.833 175.264 176.094 0.005 0.000 1.209 89 V CA -1.118 61.184 62.300 0.002 0.000 1.023 89 V CB 1.807 33.629 31.823 -0.002 0.000 1.059 89 V HN 0.623 nan 8.190 nan 0.000 0.435 90 I N 2.822 123.400 120.570 0.013 0.000 2.418 90 I HA 0.538 4.834 4.170 0.211 0.000 0.287 90 I C -2.588 173.537 176.117 0.014 0.000 1.008 90 I CA -2.166 59.148 61.300 0.023 0.000 1.104 90 I CB 2.958 40.984 38.000 0.042 0.000 1.264 90 I HN 0.518 nan 8.210 nan 0.000 0.438 91 P HA 0.197 nan 4.420 nan 0.000 0.271 91 P C -1.061 176.231 177.300 -0.014 0.000 1.218 91 P CA -0.108 63.000 63.100 0.013 0.000 0.780 91 P CB 0.500 32.225 31.700 0.042 0.000 0.901 92 L N 3.682 124.863 121.223 -0.069 0.000 2.295 92 L HA 0.360 4.827 4.340 0.211 0.000 0.281 92 L C 1.350 178.093 176.870 -0.211 0.000 1.018 92 L CA -0.641 54.065 54.840 -0.222 0.000 0.841 92 L CB 0.462 42.383 42.059 -0.229 0.000 1.218 92 L HN 0.397 nan 8.230 nan 0.000 0.424 93 F N 0.223 120.040 119.950 -0.221 0.000 2.451 93 F HA 0.045 4.697 4.527 0.207 0.000 0.299 93 F C 0.700 176.389 175.800 -0.185 0.000 1.101 93 F CA 0.091 57.975 58.000 -0.193 0.000 1.436 93 F CB -0.396 38.500 39.000 -0.174 0.000 1.074 93 F HN 0.263 nan 8.300 nan 0.000 0.553 94 T N 4.336 118.439 114.554 -0.752 0.000 2.772 94 T HA 0.365 4.842 4.350 0.211 0.000 0.288 94 T C -2.505 172.018 174.700 -0.295 0.000 0.994 94 T CA -1.512 60.345 62.100 -0.405 0.000 0.951 94 T CB 1.779 70.370 68.868 -0.461 0.000 0.933 94 T HN -0.106 nan 8.240 nan 0.000 0.447 95 P HA 0.226 nan 4.420 nan 0.000 0.275 95 P C -0.787 176.458 177.300 -0.093 0.000 1.266 95 P CA -0.582 62.442 63.100 -0.127 0.000 0.793 95 P CB 0.702 32.340 31.700 -0.105 0.000 1.074 96 Q N 0.016 119.777 119.800 -0.064 0.000 2.891 96 Q HA 0.242 4.709 4.340 0.211 0.000 0.242 96 Q C 0.670 176.650 176.000 -0.034 0.000 0.959 96 Q CA -0.457 55.326 55.803 -0.033 0.000 0.707 96 Q CB -0.006 28.730 28.738 -0.004 0.000 1.283 96 Q HN 0.614 nan 8.270 nan 0.000 0.480 97 C N 0.808 120.080 119.300 -0.046 0.000 2.446 97 C HA 0.324 4.911 4.460 0.211 0.000 0.279 97 C C 1.694 176.663 174.990 -0.034 0.000 1.366 97 C CA 0.903 59.892 59.018 -0.049 0.000 1.763 97 C CB -1.042 26.660 27.740 -0.063 0.000 1.929 97 C HN 1.053 nan 8.230 nan 0.000 0.509 98 G N 0.567 109.355 108.800 -0.021 0.000 2.184 98 G HA2 -0.308 3.778 3.960 0.211 0.000 0.264 98 G HA3 -0.308 3.778 3.960 0.211 0.000 0.264 98 G C 0.835 175.728 174.900 -0.011 0.000 0.975 98 G CA 0.872 45.967 45.100 -0.008 0.000 0.642 98 G HN 0.643 nan 8.290 nan 0.000 0.536 99 K N -0.659 119.728 120.400 -0.022 0.000 2.425 99 K HA 0.280 4.727 4.320 0.211 0.000 0.201 99 K C 1.738 178.326 176.600 -0.020 0.000 1.128 99 K CA 0.430 56.704 56.287 -0.022 0.000 1.000 99 K CB 0.527 33.007 32.500 -0.034 0.000 0.961 99 K HN 0.684 nan 8.250 nan 0.000 0.555 100 C N -0.283 119.003 119.300 -0.024 0.000 2.470 100 C HA 0.359 4.946 4.460 0.211 0.000 0.350 100 C C 1.742 176.730 174.990 -0.003 0.000 1.341 100 C CA -0.770 58.233 59.018 -0.024 0.000 2.440 100 C CB 1.116 28.829 27.740 -0.045 0.000 2.295 100 C HN 0.409 nan 8.230 nan 0.000 0.645 101 R N 0.007 120.507 120.500 0.001 0.000 2.115 101 R HA -0.029 4.438 4.340 0.211 0.000 0.230 101 R C 1.842 178.177 176.300 0.059 0.000 1.111 101 R CA 1.590 57.708 56.100 0.030 0.000 0.976 101 R CB -0.244 30.072 30.300 0.026 0.000 0.870 101 R HN 0.791 nan 8.270 nan 0.000 0.445 102 V N -0.425 119.505 119.914 0.027 0.000 2.323 102 V HA -0.279 3.968 4.120 0.211 0.000 0.244 102 V C 2.372 178.508 176.094 0.071 0.000 1.041 102 V CA 1.524 63.847 62.300 0.038 0.000 1.025 102 V CB -0.385 31.437 31.823 -0.002 0.000 0.656 102 V HN 0.499 nan 8.190 nan 0.000 0.451 103 C N -0.049 119.274 119.300 0.037 0.000 2.411 103 C HA -0.163 4.424 4.460 0.211 0.000 0.279 103 C C 2.646 177.672 174.990 0.059 0.000 1.288 103 C CA 1.073 60.116 59.018 0.042 0.000 1.764 103 C CB -1.069 26.678 27.740 0.012 0.000 1.974 103 C HN 0.522 nan 8.230 nan 0.000 0.498 104 K N -0.888 119.548 120.400 0.060 0.000 2.418 104 K HA -0.017 4.430 4.320 0.211 0.000 0.195 104 K C 0.869 177.511 176.600 0.070 0.000 1.035 104 K CA 0.150 56.467 56.287 0.051 0.000 1.003 104 K CB -0.108 32.410 32.500 0.032 0.000 0.793 104 K HN 0.604 nan 8.250 nan 0.000 0.494 105 H N 1.221 120.299 119.070 0.015 0.000 2.582 105 H HA 0.051 4.736 4.556 0.214 0.000 0.345 105 H C -1.952 173.390 175.328 0.023 0.000 1.104 105 H CA -1.833 54.226 56.048 0.018 0.000 1.390 105 H CB 1.633 31.407 29.762 0.020 0.000 1.461 105 H HN -0.123 nan 8.280 nan 0.000 0.551 106 P HA -0.093 nan 4.420 nan 0.000 0.220 106 P C 0.712 178.110 177.300 0.163 0.000 1.148 106 P CA 1.047 64.155 63.100 0.014 0.000 0.803 106 P CB 0.604 32.255 31.700 -0.081 0.000 0.782 107 E N -0.578 119.876 120.200 0.423 0.000 2.340 107 E HA 0.142 4.619 4.350 0.211 0.000 0.198 107 E C 1.399 178.092 176.600 0.155 0.000 0.961 107 E CA 0.255 56.810 56.400 0.259 0.000 0.905 107 E CB -0.516 29.325 29.700 0.235 0.000 0.884 107 E HN 0.133 nan 8.360 nan 0.000 0.491 108 G N 2.422 111.315 108.800 0.155 0.000 2.483 108 G HA2 0.140 4.227 3.960 0.211 0.000 0.248 108 G HA3 0.140 4.227 3.960 0.211 0.000 0.248 108 G C 0.577 175.532 174.900 0.091 0.000 1.248 108 G CA -0.107 45.012 45.100 0.031 0.000 0.838 108 G HN 0.188 nan 8.290 nan 0.000 0.566 109 N N 0.156 118.919 118.700 0.104 0.000 2.067 109 N HA -0.000 4.866 4.740 0.211 0.000 0.227 109 N C -0.139 175.485 175.510 0.189 0.000 1.348 109 N CA -0.412 52.721 53.050 0.139 0.000 0.879 109 N CB 0.305 38.889 38.487 0.161 0.000 1.109 109 N HN 0.295 nan 8.380 nan 0.000 0.501 110 F N 3.624 123.571 119.950 -0.005 0.000 2.626 110 F HA 0.341 4.999 4.527 0.218 0.000 0.353 110 F C 0.596 176.381 175.800 -0.024 0.000 1.230 110 F CA -1.682 56.309 58.000 -0.015 0.000 1.298 110 F CB -0.875 38.117 39.000 -0.015 0.000 1.670 110 F HN 0.122 nan 8.300 nan 0.000 0.633 111 C N 5.299 124.531 119.300 -0.113 0.000 2.550 111 C HA -0.036 4.551 4.460 0.211 0.000 0.406 111 C C 1.995 176.792 174.990 -0.320 0.000 1.366 111 C CA -0.238 58.678 59.018 -0.170 0.000 1.712 111 C CB -0.653 27.014 27.740 -0.121 0.000 2.613 111 C HN 0.855 nan 8.230 nan 0.000 0.608 112 L N 4.398 125.483 121.223 -0.230 0.000 2.551 112 L HA -0.017 4.450 4.340 0.211 0.000 0.228 112 L C 2.173 178.909 176.870 -0.223 0.000 1.153 112 L CA 0.917 55.608 54.840 -0.248 0.000 0.851 112 L CB -0.512 41.457 42.059 -0.149 0.000 0.959 112 L HN 0.691 nan 8.230 nan 0.000 0.451 113 K N 0.769 121.054 120.400 -0.192 0.000 2.444 113 K HA 0.042 4.488 4.320 0.211 0.000 0.193 113 K C 0.304 176.803 176.600 -0.168 0.000 1.024 113 K CA -0.074 56.122 56.287 -0.152 0.000 1.077 113 K CB -0.683 31.747 32.500 -0.116 0.000 0.833 113 K HN 0.517 nan 8.250 nan 0.000 0.517 114 N N 0.787 119.335 118.700 -0.254 0.000 2.344 114 N HA -0.107 4.760 4.740 0.211 0.000 0.236 114 N C 0.092 175.521 175.510 -0.135 0.000 1.279 114 N CA 0.136 53.057 53.050 -0.214 0.000 0.882 114 N CB 0.485 38.748 38.487 -0.374 0.000 1.110 114 N HN -0.209 nan 8.380 nan 0.000 0.436 115 D N -0.161 120.200 120.400 -0.064 0.000 2.501 115 D HA 0.116 4.882 4.640 0.211 0.000 0.226 115 D C 0.495 176.796 176.300 0.001 0.000 1.198 115 D CA -0.304 53.675 54.000 -0.034 0.000 0.830 115 D CB -0.019 40.762 40.800 -0.031 0.000 1.014 115 D HN 0.548 nan 8.370 nan 0.000 0.496 116 L N -0.583 120.676 121.223 0.060 0.000 2.200 116 L HA 0.198 4.664 4.340 0.211 0.000 0.200 116 L C 2.006 178.968 176.870 0.153 0.000 1.072 116 L CA 1.199 56.121 54.840 0.136 0.000 0.787 116 L CB -0.560 41.689 42.059 0.317 0.000 0.957 116 L HN -0.111 nan 8.230 nan 0.000 0.459 117 S N -0.246 115.571 115.700 0.195 0.000 2.370 117 S HA 0.012 4.609 4.470 0.211 0.000 0.226 117 S C 0.902 175.546 174.600 0.074 0.000 1.033 117 S CA 1.357 59.651 58.200 0.157 0.000 1.011 117 S CB -0.157 63.125 63.200 0.137 0.000 0.852 117 S HN 0.324 nan 8.310 nan 0.000 0.457 118 M N 1.209 120.835 119.600 0.042 0.000 2.400 118 M HA 0.314 4.920 4.480 0.211 0.000 0.241 118 M C -3.125 173.188 176.300 0.021 0.000 1.158 118 M CA -1.647 53.668 55.300 0.026 0.000 0.613 118 M CB 1.008 33.615 32.600 0.012 0.000 1.615 118 M HN -0.164 nan 8.290 nan 0.000 0.371 119 P HA 0.190 nan 4.420 nan 0.000 0.264 119 P C 0.432 177.746 177.300 0.025 0.000 1.193 119 P CA 0.177 63.296 63.100 0.033 0.000 0.763 119 P CB 0.971 32.703 31.700 0.054 0.000 0.810 120 R N 2.056 122.578 120.500 0.037 0.000 2.287 120 R HA 0.188 4.655 4.340 0.211 0.000 0.197 120 R C 1.000 177.368 176.300 0.112 0.000 0.900 120 R CA 0.538 56.671 56.100 0.054 0.000 1.052 120 R CB 0.089 30.420 30.300 0.053 0.000 1.117 120 R HN 0.788 nan 8.270 nan 0.000 0.568 121 G N 2.489 111.369 108.800 0.134 0.000 2.295 121 G HA2 -0.285 3.802 3.960 0.211 0.000 0.287 121 G HA3 -0.285 3.802 3.960 0.211 0.000 0.287 121 G C 0.091 175.198 174.900 0.346 0.000 1.055 121 G CA 0.882 46.142 45.100 0.266 0.000 0.922 121 G HN 0.460 nan 8.290 nan 0.000 0.503 122 T N -3.472 111.169 114.554 0.145 0.000 2.742 122 T HA 0.805 5.282 4.350 0.211 0.000 0.282 122 T C 0.721 175.275 174.700 -0.243 0.000 1.025 122 T CA -1.133 60.956 62.100 -0.018 0.000 1.020 122 T CB 1.506 70.379 68.868 0.008 0.000 1.317 122 T HN 0.167 nan 8.240 nan 0.000 0.538 123 M N 1.234 120.597 119.600 -0.396 0.000 2.103 123 M HA 0.229 4.836 4.480 0.211 0.000 0.291 123 M C 1.673 177.883 176.300 -0.152 0.000 1.216 123 M CA -0.340 54.773 55.300 -0.312 0.000 1.132 123 M CB 0.115 32.529 32.600 -0.310 0.000 1.396 123 M HN 0.697 nan 8.290 nan 0.000 0.479 124 Q N 1.175 120.907 119.800 -0.113 0.000 2.181 124 Q HA -0.180 4.287 4.340 0.211 0.000 0.205 124 Q C 1.035 176.997 176.000 -0.064 0.000 0.980 124 Q CA 1.731 57.487 55.803 -0.078 0.000 0.862 124 Q CB -0.504 28.193 28.738 -0.069 0.000 0.905 124 Q HN 0.728 nan 8.270 nan 0.000 0.429 125 D N -1.445 118.916 120.400 -0.066 0.000 2.336 125 D HA 0.044 4.811 4.640 0.211 0.000 0.229 125 D C 1.018 177.294 176.300 -0.039 0.000 1.061 125 D CA 0.777 54.749 54.000 -0.046 0.000 0.875 125 D CB -0.235 40.542 40.800 -0.038 0.000 0.904 125 D HN 0.255 nan 8.370 nan 0.000 0.525 126 G N -0.132 108.641 108.800 -0.044 0.000 2.159 126 G HA2 -0.256 3.831 3.960 0.211 0.000 0.256 126 G HA3 -0.256 3.831 3.960 0.211 0.000 0.256 126 G C 0.434 175.326 174.900 -0.013 0.000 0.977 126 G CA 0.756 45.844 45.100 -0.020 0.000 0.652 126 G HN 0.858 nan 8.290 nan 0.000 0.531 127 T N -2.576 111.954 114.554 -0.040 0.000 2.927 127 T HA 0.784 5.261 4.350 0.211 0.000 0.286 127 T C -0.066 174.603 174.700 -0.051 0.000 1.040 127 T CA 0.295 62.377 62.100 -0.029 0.000 1.010 127 T CB 2.217 71.069 68.868 -0.027 0.000 1.177 127 T HN 1.220 nan 8.240 nan 0.000 0.546 128 S N -0.831 114.876 115.700 0.012 0.000 2.532 128 S HA 0.471 5.068 4.470 0.211 0.000 0.301 128 S C 0.543 175.201 174.600 0.097 0.000 1.083 128 S CA -0.958 57.325 58.200 0.138 0.000 1.025 128 S CB 1.103 64.420 63.200 0.195 0.000 1.056 128 S HN 0.650 nan 8.310 nan 0.000 0.494 129 R N 1.905 122.490 120.500 0.141 0.000 2.334 129 R HA 0.224 4.691 4.340 0.211 0.000 0.216 129 R C -0.897 175.253 176.300 -0.250 0.000 0.905 129 R CA 0.222 56.239 56.100 -0.140 0.000 1.064 129 R CB -0.402 29.741 30.300 -0.262 0.000 1.046 129 R HN 0.516 nan 8.270 nan 0.000 0.508 130 F N 0.072 120.041 119.950 0.031 0.000 2.443 130 F HA 0.379 5.032 4.527 0.211 0.000 0.335 130 F C 0.579 176.364 175.800 -0.025 0.000 1.104 130 F CA -0.536 57.436 58.000 -0.048 0.000 1.013 130 F CB 1.863 40.773 39.000 -0.150 0.000 1.136 130 F HN -0.349 nan 8.300 nan 0.000 0.470 131 T N 1.945 116.621 114.554 0.203 0.000 2.876 131 T HA 0.518 4.995 4.350 0.211 0.000 0.289 131 T C -1.547 173.226 174.700 0.122 0.000 1.014 131 T CA -0.613 61.564 62.100 0.129 0.000 0.986 131 T CB 1.676 70.603 68.868 0.098 0.000 1.021 131 T HN 0.766 nan 8.240 nan 0.000 0.458 132 C N 3.971 123.351 119.300 0.134 0.000 2.607 132 C HA 0.586 5.173 4.460 0.211 0.000 0.350 132 C C 0.404 175.568 174.990 0.290 0.000 1.101 132 C CA -0.537 58.591 59.018 0.183 0.000 1.282 132 C CB -0.290 27.524 27.740 0.123 0.000 1.825 132 C HN 1.095 nan 8.230 nan 0.000 0.460 133 R N 4.011 124.641 120.500 0.217 0.000 3.525 133 R HA -0.187 4.280 4.340 0.211 0.000 0.276 133 R C 1.194 177.573 176.300 0.132 0.000 1.116 133 R CA 1.150 57.347 56.100 0.161 0.000 0.745 133 R CB -1.867 28.524 30.300 0.152 0.000 1.185 133 R HN 2.077 nan 8.270 nan 0.000 0.454 134 G N -0.592 108.280 108.800 0.119 0.000 2.184 134 G HA2 -0.380 3.707 3.960 0.211 0.000 0.264 134 G HA3 -0.380 3.707 3.960 0.211 0.000 0.264 134 G C 0.044 175.006 174.900 0.103 0.000 0.975 134 G CA 0.956 46.111 45.100 0.092 0.000 0.642 134 G HN 0.395 nan 8.290 nan 0.000 0.536 135 K N 1.602 122.094 120.400 0.152 0.000 2.164 135 K HA 0.515 4.962 4.320 0.211 0.000 0.258 135 K C -2.476 174.197 176.600 0.121 0.000 0.951 135 K CA -2.085 54.294 56.287 0.153 0.000 0.844 135 K CB 2.380 35.028 32.500 0.247 0.000 1.099 135 K HN 0.035 nan 8.250 nan 0.000 0.435 136 P HA 0.093 nan 4.420 nan 0.000 0.271 136 P C -0.627 176.663 177.300 -0.016 0.000 1.216 136 P CA 0.002 63.120 63.100 0.030 0.000 0.776 136 P CB 0.636 32.330 31.700 -0.010 0.000 0.881 137 I N 2.779 123.346 120.570 -0.006 0.000 2.530 137 I HA 0.301 4.598 4.170 0.211 0.000 0.297 137 I C 1.143 177.263 176.117 0.006 0.000 1.011 137 I CA -0.893 60.370 61.300 -0.063 0.000 1.107 137 I CB 0.808 38.723 38.000 -0.142 0.000 1.285 137 I HN 0.381 nan 8.210 nan 0.000 0.436 138 H N 4.274 123.404 119.070 0.100 0.000 2.615 138 H HA 0.283 4.966 4.556 0.212 0.000 0.363 138 H C 0.017 175.497 175.328 0.253 0.000 1.148 138 H CA 0.066 56.239 56.048 0.208 0.000 1.401 138 H CB 0.971 30.825 29.762 0.152 0.000 1.461 138 H HN 0.476 nan 8.280 nan 0.000 0.588 139 H N 0.754 120.051 119.070 0.379 0.000 2.505 139 H HA 0.111 4.794 4.556 0.211 0.000 0.358 139 H C -0.642 174.897 175.328 0.352 0.000 1.304 139 H CA -0.177 56.096 56.048 0.375 0.000 1.393 139 H CB 1.213 31.144 29.762 0.282 0.000 1.591 139 H HN 0.329 nan 8.280 nan 0.000 0.595 140 F N 1.270 121.368 119.950 0.247 0.000 2.579 140 F HA 0.193 4.847 4.527 0.211 0.000 0.325 140 F C -0.099 175.770 175.800 0.114 0.000 1.162 140 F CA -0.875 57.201 58.000 0.126 0.000 0.946 140 F CB 0.165 39.199 39.000 0.056 0.000 1.211 140 F HN 0.560 nan 8.300 nan 0.000 0.447 141 L N 5.987 126.981 121.223 -0.383 0.000 4.001 141 L HA -0.271 4.196 4.340 0.211 0.000 0.413 141 L C 1.165 177.981 176.870 -0.089 0.000 1.185 141 L CA 0.877 55.502 54.840 -0.358 0.000 0.963 141 L CB -1.963 39.703 42.059 -0.655 0.000 1.976 141 L HN 1.243 nan 8.230 nan 0.000 0.939 142 G N -0.979 107.828 108.800 0.012 0.000 2.187 142 G HA2 -0.382 3.704 3.960 0.211 0.000 0.261 142 G HA3 -0.382 3.704 3.960 0.211 0.000 0.261 142 G C 0.660 175.620 174.900 0.101 0.000 1.000 142 G CA 1.461 46.588 45.100 0.045 0.000 0.718 142 G HN 0.709 nan 8.290 nan 0.000 0.519 143 T N -4.875 109.767 114.554 0.146 0.000 3.330 143 T HA 0.497 4.974 4.350 0.211 0.000 0.240 143 T C 1.048 175.878 174.700 0.217 0.000 0.988 143 T CA 1.074 63.267 62.100 0.156 0.000 1.253 143 T CB 0.285 69.234 68.868 0.135 0.000 1.163 143 T HN 1.392 nan 8.240 nan 0.000 0.382 144 S N 1.855 117.688 115.700 0.222 0.000 3.530 144 S HA -0.111 4.486 4.470 0.211 0.000 0.472 144 S C 0.769 175.427 174.600 0.096 0.000 0.818 144 S CA 0.647 58.954 58.200 0.177 0.000 1.367 144 S CB -1.647 61.723 63.200 0.283 0.000 0.912 144 S HN 1.137 nan 8.310 nan 0.000 0.672 145 T N -2.245 112.307 114.554 -0.004 0.000 3.086 145 T HA 0.293 4.770 4.350 0.211 0.000 0.250 145 T C 0.365 175.197 174.700 0.220 0.000 1.074 145 T CA -0.066 62.059 62.100 0.041 0.000 0.988 145 T CB -0.124 68.770 68.868 0.043 0.000 0.988 145 T HN 0.339 nan 8.240 nan 0.000 0.530 146 F N 2.998 123.022 119.950 0.122 0.000 2.733 146 F HA 0.677 5.331 4.527 0.212 0.000 0.344 146 F C 0.757 176.639 175.800 0.136 0.000 1.179 146 F CA -1.506 56.629 58.000 0.226 0.000 1.316 146 F CB -1.035 38.037 39.000 0.119 0.000 1.577 146 F HN 0.189 nan 8.300 nan 0.000 0.591 147 S N -0.526 115.219 115.700 0.075 0.000 2.537 147 S HA 0.282 4.878 4.470 0.211 0.000 0.271 147 S C 0.560 174.921 174.600 -0.398 0.000 1.148 147 S CA -0.499 57.659 58.200 -0.071 0.000 0.868 147 S CB 1.456 64.634 63.200 -0.036 0.000 1.115 147 S HN 0.375 nan 8.310 nan 0.000 0.461 148 Q N 0.864 120.481 119.800 -0.306 0.000 2.224 148 Q HA 0.059 4.526 4.340 0.211 0.000 0.203 148 Q C -0.718 174.889 176.000 -0.656 0.000 0.970 148 Q CA 1.256 56.722 55.803 -0.561 0.000 0.865 148 Q CB 0.121 28.783 28.738 -0.126 0.000 0.922 148 Q HN 0.657 nan 8.270 nan 0.000 0.445 149 Y N -1.599 118.592 120.300 -0.182 0.000 2.492 149 Y HA 0.402 5.078 4.550 0.211 0.000 0.346 149 Y C -0.115 175.811 175.900 0.042 0.000 0.997 149 Y CA -0.799 57.245 58.100 -0.093 0.000 1.025 149 Y CB 2.443 40.884 38.460 -0.033 0.000 1.263 149 Y HN -0.318 nan 8.280 nan 0.000 0.454 150 T N 1.386 116.044 114.554 0.174 0.000 2.887 150 T HA 0.789 5.266 4.350 0.211 0.000 0.292 150 T C -1.862 172.895 174.700 0.095 0.000 1.087 150 T CA -0.553 61.683 62.100 0.227 0.000 1.009 150 T CB 1.280 70.293 68.868 0.242 0.000 1.203 150 T HN 0.345 nan 8.240 nan 0.000 0.518 151 V N 3.236 123.159 119.914 0.014 0.000 2.540 151 V HA 0.756 5.003 4.120 0.211 0.000 0.302 151 V C -0.112 176.009 176.094 0.045 0.000 1.035 151 V CA -0.629 61.670 62.300 -0.002 0.000 0.873 151 V CB 1.384 33.162 31.823 -0.075 0.000 0.992 151 V HN 0.870 nan 8.190 nan 0.000 0.428 152 V N 0.404 120.334 119.914 0.027 0.000 3.001 152 V HA 0.685 4.932 4.120 0.211 0.000 0.314 152 V C -0.458 175.632 176.094 -0.007 0.000 1.099 152 V CA -0.872 61.441 62.300 0.022 0.000 0.989 152 V CB 2.187 34.031 31.823 0.034 0.000 1.040 152 V HN 0.728 nan 8.190 nan 0.000 0.434 153 D N 1.601 121.988 120.400 -0.022 0.000 2.362 153 D HA 0.088 4.854 4.640 0.211 0.000 0.242 153 D C 0.905 177.203 176.300 -0.003 0.000 1.132 153 D CA 0.415 54.405 54.000 -0.017 0.000 0.907 153 D CB 1.935 42.714 40.800 -0.036 0.000 1.195 153 D HN 0.941 nan 8.370 nan 0.000 0.429 154 E N 1.197 121.409 120.200 0.019 0.000 2.118 154 E HA -0.200 4.276 4.350 0.211 0.000 0.195 154 E C 1.945 178.545 176.600 -0.000 0.000 0.992 154 E CA 0.955 57.369 56.400 0.022 0.000 0.804 154 E CB -0.072 29.664 29.700 0.061 0.000 0.741 154 E HN 0.606 nan 8.360 nan 0.000 0.458 155 I N -1.880 118.680 120.570 -0.016 0.000 3.241 155 I HA -0.020 4.276 4.170 0.211 0.000 0.280 155 I C 1.045 177.135 176.117 -0.045 0.000 1.320 155 I CA 0.748 62.028 61.300 -0.033 0.000 1.413 155 I CB 0.275 38.245 38.000 -0.050 0.000 1.060 155 I HN -0.125 nan 8.210 nan 0.000 0.500 156 S N 0.387 116.064 115.700 -0.039 0.000 2.651 156 S HA 0.424 5.021 4.470 0.211 0.000 0.246 156 S C -0.117 174.463 174.600 -0.034 0.000 1.039 156 S CA -0.314 57.856 58.200 -0.050 0.000 1.013 156 S CB 0.698 63.875 63.200 -0.039 0.000 0.861 156 S HN 0.306 nan 8.310 nan 0.000 0.485 157 V N 1.067 120.967 119.914 -0.024 0.000 2.971 157 V HA 0.896 5.143 4.120 0.211 0.000 0.309 157 V C -1.735 174.354 176.094 -0.008 0.000 1.130 157 V CA -0.609 61.684 62.300 -0.013 0.000 0.964 157 V CB 1.988 33.809 31.823 -0.002 0.000 1.029 157 V HN 0.225 nan 8.190 nan 0.000 0.427 158 A N 5.104 127.924 122.820 -0.002 0.000 2.393 158 A HA 0.730 5.177 4.320 0.211 0.000 0.306 158 A C -0.713 176.878 177.584 0.011 0.000 1.050 158 A CA -0.764 51.277 52.037 0.007 0.000 0.724 158 A CB 1.528 20.537 19.000 0.015 0.000 1.248 158 A HN 0.910 nan 8.150 nan 0.000 0.424 159 K N 2.451 122.858 120.400 0.012 0.000 2.298 159 K HA 0.528 4.975 4.320 0.211 0.000 0.280 159 K C -0.372 176.237 176.600 0.015 0.000 1.032 159 K CA -0.129 56.165 56.287 0.011 0.000 0.958 159 K CB 0.248 32.754 32.500 0.010 0.000 0.978 159 K HN 0.714 nan 8.250 nan 0.000 0.472 160 I N -0.870 119.709 120.570 0.015 0.000 3.206 160 I HA 0.364 4.660 4.170 0.211 0.000 0.313 160 I C -0.413 175.714 176.117 0.017 0.000 1.103 160 I CA -1.250 60.062 61.300 0.020 0.000 0.985 160 I CB 1.393 39.408 38.000 0.025 0.000 1.240 160 I HN 0.493 nan 8.210 nan 0.000 0.464 161 D N 2.097 122.509 120.400 0.020 0.000 2.581 161 D HA 0.014 4.781 4.640 0.211 0.000 0.238 161 D C 1.147 177.455 176.300 0.014 0.000 1.145 161 D CA 0.783 54.792 54.000 0.015 0.000 0.866 161 D CB 1.605 42.416 40.800 0.018 0.000 1.151 161 D HN 0.745 nan 8.370 nan 0.000 0.500 162 A N 3.878 126.703 122.820 0.008 0.000 2.131 162 A HA -0.020 4.427 4.320 0.211 0.000 0.220 162 A C 1.816 179.404 177.584 0.007 0.000 1.158 162 A CA 1.673 53.714 52.037 0.006 0.000 0.665 162 A CB -0.107 18.895 19.000 0.003 0.000 0.795 162 A HN 0.611 nan 8.150 nan 0.000 0.460 163 A N 0.023 122.847 122.820 0.007 0.000 2.387 163 A HA 0.420 4.866 4.320 0.211 0.000 0.234 163 A C 1.096 178.691 177.584 0.018 0.000 1.253 163 A CA 0.503 52.543 52.037 0.006 0.000 0.894 163 A CB -0.498 18.498 19.000 -0.005 0.000 0.963 163 A HN 0.587 nan 8.150 nan 0.000 0.508 164 S N 1.733 117.451 115.700 0.031 0.000 2.564 164 S HA 0.384 4.981 4.470 0.211 0.000 0.278 164 S C -2.623 172.012 174.600 0.058 0.000 1.333 164 S CA -1.163 57.074 58.200 0.061 0.000 1.048 164 S CB 0.349 63.592 63.200 0.072 0.000 0.900 164 S HN 0.300 nan 8.310 nan 0.000 0.505 165 P HA 0.220 nan 4.420 nan 0.000 0.277 165 P C 0.491 177.812 177.300 0.035 0.000 1.354 165 P CA -0.417 62.724 63.100 0.070 0.000 0.891 165 P CB 0.478 32.246 31.700 0.112 0.000 1.058 166 L N 2.654 123.891 121.223 0.024 0.000 2.275 166 L HA -0.136 4.331 4.340 0.211 0.000 0.215 166 L C 2.342 179.218 176.870 0.011 0.000 1.119 166 L CA 1.247 56.095 54.840 0.013 0.000 0.790 166 L CB -0.657 41.413 42.059 0.018 0.000 0.919 166 L HN 0.383 nan 8.230 nan 0.000 0.443 167 E N 0.923 121.134 120.200 0.017 0.000 2.482 167 E HA -0.160 4.317 4.350 0.211 0.000 0.196 167 E C 1.315 177.909 176.600 -0.011 0.000 1.047 167 E CA 0.814 57.223 56.400 0.016 0.000 0.869 167 E CB 0.191 29.905 29.700 0.024 0.000 0.836 167 E HN 0.492 nan 8.360 nan 0.000 0.520 168 K N 0.339 120.712 120.400 -0.045 0.000 2.325 168 K HA 0.067 4.514 4.320 0.211 0.000 0.203 168 K C 2.087 178.542 176.600 -0.241 0.000 1.128 168 K CA 0.815 57.024 56.287 -0.131 0.000 0.931 168 K CB 0.437 32.855 32.500 -0.137 0.000 1.125 168 K HN 0.072 nan 8.250 nan 0.000 0.487 169 V N 0.528 120.297 119.914 -0.242 0.000 3.305 169 V HA -0.146 4.101 4.120 0.211 0.000 0.269 169 V C 2.186 178.224 176.094 -0.093 0.000 1.157 169 V CA 0.975 63.122 62.300 -0.255 0.000 1.157 169 V CB -1.626 30.088 31.823 -0.181 0.000 0.772 169 V HN 0.428 nan 8.190 nan 0.000 0.498 170 C N -0.344 118.931 119.300 -0.042 0.000 2.410 170 C HA -0.059 4.528 4.460 0.211 0.000 0.281 170 C C 2.412 177.427 174.990 0.041 0.000 1.318 170 C CA 0.534 59.563 59.018 0.018 0.000 1.776 170 C CB -1.933 25.830 27.740 0.039 0.000 1.942 170 C HN 0.576 nan 8.230 nan 0.000 0.508 171 L N 0.552 121.779 121.223 0.007 0.000 2.265 171 L HA -0.031 4.436 4.340 0.211 0.000 0.215 171 L C 2.633 179.596 176.870 0.154 0.000 1.117 171 L CA 1.276 56.156 54.840 0.066 0.000 0.782 171 L CB -0.492 41.584 42.059 0.028 0.000 0.914 171 L HN 0.348 nan 8.230 nan 0.000 0.441 172 I N -0.149 120.486 120.570 0.108 0.000 2.830 172 I HA -0.129 4.168 4.170 0.211 0.000 0.263 172 I C 2.384 178.695 176.117 0.323 0.000 1.230 172 I CA 0.864 62.282 61.300 0.197 0.000 1.480 172 I CB -0.447 37.611 38.000 0.097 0.000 1.095 172 I HN 0.228 nan 8.210 nan 0.000 0.455 173 G N -0.779 108.183 108.800 0.271 0.000 2.534 173 G HA2 -0.161 3.926 3.960 0.211 0.000 0.217 173 G HA3 -0.161 3.926 3.960 0.211 0.000 0.217 173 G C 1.168 176.377 174.900 0.514 0.000 1.128 173 G CA 0.912 46.196 45.100 0.308 0.000 0.784 173 G HN 0.495 nan 8.290 nan 0.000 0.542 174 C N -2.587 117.034 119.300 0.534 0.000 3.269 174 C HA 0.447 5.033 4.460 0.211 0.000 0.227 174 C C 2.881 178.148 174.990 0.463 0.000 2.518 174 C CA 1.508 60.932 59.018 0.678 0.000 1.174 174 C CB -0.471 27.539 27.740 0.449 0.000 1.363 174 C HN 0.368 nan 8.230 nan 0.000 0.689 175 G N 0.827 109.797 108.800 0.284 0.000 2.553 175 G HA2 -0.277 3.809 3.960 0.211 0.000 0.218 175 G HA3 -0.277 3.809 3.960 0.211 0.000 0.218 175 G C 1.349 176.343 174.900 0.157 0.000 1.195 175 G CA 1.731 46.949 45.100 0.196 0.000 0.779 175 G HN 0.651 nan 8.290 nan 0.000 0.577 176 F N 2.084 122.058 119.950 0.041 0.000 2.075 176 F HA -0.065 4.592 4.527 0.217 0.000 0.297 176 F C 2.958 178.727 175.800 -0.052 0.000 1.113 176 F CA 2.044 60.015 58.000 -0.049 0.000 1.218 176 F CB -0.429 38.481 39.000 -0.151 0.000 0.984 176 F HN 0.165 nan 8.300 nan 0.000 0.472 177 S N -0.319 115.326 115.700 -0.092 0.000 2.382 177 S HA -0.183 4.414 4.470 0.211 0.000 0.228 177 S C 1.944 176.422 174.600 -0.203 0.000 1.027 177 S CA 1.661 59.718 58.200 -0.237 0.000 0.991 177 S CB -0.783 62.183 63.200 -0.390 0.000 0.823 177 S HN 0.495 nan 8.310 nan 0.000 0.469 178 T N 1.682 116.171 114.554 -0.109 0.000 2.674 178 T HA -0.057 4.420 4.350 0.211 0.000 0.265 178 T C 2.087 176.725 174.700 -0.104 0.000 1.039 178 T CA 1.476 63.561 62.100 -0.025 0.000 1.150 178 T CB -0.868 68.105 68.868 0.176 0.000 0.864 178 T HN 0.556 nan 8.240 nan 0.000 0.427 179 G N -0.391 108.326 108.800 -0.138 0.000 2.414 179 G HA2 -0.209 3.878 3.960 0.211 0.000 0.215 179 G HA3 -0.209 3.878 3.960 0.211 0.000 0.215 179 G C 1.397 176.128 174.900 -0.282 0.000 1.188 179 G CA 0.594 45.585 45.100 -0.183 0.000 0.783 179 G HN 0.473 nan 8.290 nan 0.000 0.537 180 Y N 1.896 121.844 120.300 -0.586 0.000 2.128 180 Y HA -0.095 4.584 4.550 0.214 0.000 0.284 180 Y C 2.856 178.531 175.900 -0.375 0.000 1.154 180 Y CA 1.798 59.539 58.100 -0.598 0.000 1.149 180 Y CB -0.550 37.227 38.460 -1.138 0.000 0.976 180 Y HN 0.139 nan 8.280 nan 0.000 0.505 181 G N -1.718 106.934 108.800 -0.248 0.000 2.422 181 G HA2 -0.212 3.874 3.960 0.211 0.000 0.218 181 G HA3 -0.212 3.874 3.960 0.211 0.000 0.218 181 G C 1.850 176.480 174.900 -0.450 0.000 1.140 181 G CA 0.980 45.710 45.100 -0.617 0.000 0.775 181 G HN 0.426 nan 8.290 nan 0.000 0.545 182 S N 0.898 116.435 115.700 -0.273 0.000 2.382 182 S HA -0.016 4.581 4.470 0.211 0.000 0.228 182 S C 2.709 177.325 174.600 0.027 0.000 1.027 182 S CA 1.202 59.351 58.200 -0.084 0.000 0.991 182 S CB -0.239 62.980 63.200 0.030 0.000 0.823 182 S HN 0.592 nan 8.310 nan 0.000 0.469 183 A N 1.196 123.900 122.820 -0.194 0.000 1.855 183 A HA 0.012 4.459 4.320 0.211 0.000 0.213 183 A C 2.423 179.856 177.584 -0.253 0.000 1.195 183 A CA 1.539 53.446 52.037 -0.217 0.000 0.610 183 A CB -0.884 17.829 19.000 -0.478 0.000 0.837 183 A HN 0.527 nan 8.150 nan 0.000 0.444 184 V N -2.279 117.405 119.914 -0.382 0.000 2.788 184 V HA 0.079 4.326 4.120 0.211 0.000 0.251 184 V C 1.942 177.886 176.094 -0.250 0.000 1.068 184 V CA 2.338 64.437 62.300 -0.336 0.000 1.090 184 V CB -0.395 31.180 31.823 -0.413 0.000 0.710 184 V HN 0.528 nan 8.190 nan 0.000 0.467 185 K N -0.359 119.862 120.400 -0.298 0.000 2.329 185 K HA 0.219 4.666 4.320 0.211 0.000 0.198 185 K C 1.809 178.299 176.600 -0.183 0.000 1.085 185 K CA 1.001 57.132 56.287 -0.260 0.000 0.961 185 K CB 0.737 32.970 32.500 -0.444 0.000 0.971 185 K HN 0.333 nan 8.250 nan 0.000 0.502 186 V N 1.106 120.915 119.914 -0.176 0.000 2.300 186 V HA -0.012 4.235 4.120 0.211 0.000 0.241 186 V C 2.316 178.391 176.094 -0.033 0.000 1.034 186 V CA 1.863 64.109 62.300 -0.090 0.000 1.021 186 V CB -0.300 31.478 31.823 -0.074 0.000 0.662 186 V HN 0.408 nan 8.190 nan 0.000 0.458 187 A N -1.137 121.680 122.820 -0.004 0.000 1.968 187 A HA -0.096 4.351 4.320 0.211 0.000 0.217 187 A C 1.212 178.751 177.584 -0.076 0.000 1.169 187 A CA 0.987 53.029 52.037 0.008 0.000 0.638 187 A CB -0.378 18.634 19.000 0.021 0.000 0.812 187 A HN 0.602 nan 8.150 nan 0.000 0.446 188 K N -0.714 119.594 120.400 -0.153 0.000 3.393 188 K HA -0.111 4.336 4.320 0.211 0.000 0.272 188 K C -0.516 175.850 176.600 -0.389 0.000 1.004 188 K CA 0.316 56.495 56.287 -0.182 0.000 0.764 188 K CB -2.131 30.334 32.500 -0.059 0.000 1.373 188 K HN 0.260 nan 8.250 nan 0.000 0.458 189 V N 1.573 121.108 119.914 -0.631 0.000 2.720 189 V HA -0.060 4.187 4.120 0.211 0.000 0.307 189 V C 1.360 177.207 176.094 -0.412 0.000 1.071 189 V CA 0.929 62.643 62.300 -0.977 0.000 1.199 189 V CB 0.825 32.289 31.823 -0.599 0.000 0.900 189 V HN 0.545 nan 8.190 nan 0.000 0.494 190 T N 2.628 117.056 114.554 -0.210 0.000 2.943 190 T HA 0.438 4.915 4.350 0.211 0.000 0.284 190 T C -0.286 174.434 174.700 0.033 0.000 1.015 190 T CA -0.773 61.332 62.100 0.008 0.000 1.042 190 T CB 1.330 70.282 68.868 0.141 0.000 1.055 190 T HN 0.662 nan 8.240 nan 0.000 0.500 191 Q N 0.114 119.928 119.800 0.023 0.000 2.300 191 Q HA 0.375 4.842 4.340 0.211 0.000 0.280 191 Q C 1.356 177.383 176.000 0.045 0.000 1.033 191 Q CA 1.244 57.062 55.803 0.025 0.000 0.903 191 Q CB -0.242 28.506 28.738 0.017 0.000 1.195 191 Q HN 1.283 nan 8.270 nan 0.000 0.386 192 G N 2.423 111.252 108.800 0.048 0.000 2.159 192 G HA2 -0.300 3.787 3.960 0.211 0.000 0.256 192 G HA3 -0.300 3.787 3.960 0.211 0.000 0.256 192 G C 0.056 175.003 174.900 0.078 0.000 0.977 192 G CA 0.347 45.478 45.100 0.051 0.000 0.652 192 G HN 0.841 nan 8.290 nan 0.000 0.531 193 S N -0.731 115.045 115.700 0.127 0.000 2.645 193 S HA 0.699 5.296 4.470 0.211 0.000 0.266 193 S C 0.107 174.812 174.600 0.175 0.000 1.258 193 S CA 0.334 58.651 58.200 0.196 0.000 0.990 193 S CB 1.866 65.323 63.200 0.427 0.000 0.967 193 S HN 0.493 nan 8.310 nan 0.000 0.556 194 T N 1.084 115.745 114.554 0.179 0.000 2.771 194 T HA 0.527 5.004 4.350 0.211 0.000 0.281 194 T C -0.594 174.234 174.700 0.214 0.000 0.982 194 T CA -0.398 61.789 62.100 0.145 0.000 0.978 194 T CB 0.037 68.959 68.868 0.089 0.000 0.930 194 T HN 0.751 nan 8.240 nan 0.000 0.447 195 C N 2.967 122.397 119.300 0.217 0.000 2.493 195 C HA 0.931 5.518 4.460 0.211 0.000 0.326 195 C C 0.402 175.517 174.990 0.208 0.000 1.200 195 C CA -0.831 58.369 59.018 0.303 0.000 1.739 195 C CB 0.747 28.689 27.740 0.335 0.000 2.300 195 C HN 0.995 nan 8.230 nan 0.000 0.500 196 A N 2.113 125.092 122.820 0.264 0.000 2.343 196 A HA 0.806 5.253 4.320 0.211 0.000 0.316 196 A C -1.116 176.648 177.584 0.300 0.000 1.104 196 A CA -0.296 51.838 52.037 0.162 0.000 0.768 196 A CB 0.887 19.954 19.000 0.111 0.000 1.213 196 A HN 0.729 nan 8.150 nan 0.000 0.456 197 V N 2.727 122.719 119.914 0.129 0.000 2.407 197 V HA 0.385 4.632 4.120 0.211 0.000 0.291 197 V C -1.167 174.985 176.094 0.097 0.000 1.018 197 V CA -0.276 62.154 62.300 0.216 0.000 0.842 197 V CB 0.889 32.751 31.823 0.065 0.000 0.996 197 V HN 0.719 nan 8.190 nan 0.000 0.426 198 F N 3.183 123.221 119.950 0.146 0.000 2.390 198 F HA 0.695 5.353 4.527 0.219 0.000 0.361 198 F C 0.958 176.825 175.800 0.111 0.000 1.124 198 F CA 0.087 58.156 58.000 0.115 0.000 1.149 198 F CB 1.285 40.349 39.000 0.106 0.000 1.160 198 F HN 0.772 nan 8.300 nan 0.000 0.501 199 G N 4.297 113.226 108.800 0.215 0.000 3.434 199 G HA2 -0.116 3.971 3.960 0.211 0.000 0.686 199 G HA3 -0.116 3.971 3.960 0.211 0.000 0.686 199 G C -0.814 174.162 174.900 0.127 0.000 1.099 199 G CA -1.075 44.126 45.100 0.169 0.000 0.931 199 G HN 0.678 nan 8.290 nan 0.000 0.520 200 L N 2.698 123.991 121.223 0.117 0.000 3.154 200 L HA 0.442 4.908 4.340 0.211 0.000 0.266 200 L C 1.563 178.485 176.870 0.087 0.000 1.300 200 L CA 0.054 54.957 54.840 0.105 0.000 1.028 200 L CB 0.197 42.343 42.059 0.146 0.000 1.412 200 L HN 0.754 nan 8.230 nan 0.000 0.564 201 G N -0.453 108.394 108.800 0.079 0.000 2.531 201 G HA2 0.327 4.413 3.960 0.211 0.000 0.253 201 G HA3 0.327 4.413 3.960 0.211 0.000 0.253 201 G C 1.068 176.009 174.900 0.067 0.000 1.439 201 G CA 0.274 45.414 45.100 0.067 0.000 1.056 201 G HN 0.236 nan 8.290 nan 0.000 0.555 202 G N -1.288 107.551 108.800 0.065 0.000 2.440 202 G HA2 -0.150 3.937 3.960 0.211 0.000 0.218 202 G HA3 -0.150 3.937 3.960 0.211 0.000 0.218 202 G C 1.593 176.537 174.900 0.073 0.000 1.154 202 G CA 1.537 46.680 45.100 0.073 0.000 0.767 202 G HN 0.405 nan 8.290 nan 0.000 0.552 203 V N 1.242 121.197 119.914 0.068 0.000 2.407 203 V HA 0.035 4.282 4.120 0.211 0.000 0.245 203 V C 3.106 179.212 176.094 0.020 0.000 1.041 203 V CA 1.716 64.047 62.300 0.051 0.000 1.040 203 V CB -0.893 30.972 31.823 0.069 0.000 0.671 203 V HN 0.422 nan 8.190 nan 0.000 0.455 204 G N 0.089 108.912 108.800 0.039 0.000 2.422 204 G HA2 -0.191 3.896 3.960 0.211 0.000 0.218 204 G HA3 -0.191 3.896 3.960 0.211 0.000 0.218 204 G C 1.588 176.487 174.900 -0.002 0.000 1.146 204 G CA 0.792 45.905 45.100 0.022 0.000 0.769 204 G HN 0.464 nan 8.290 nan 0.000 0.547 205 L N 0.852 122.094 121.223 0.032 0.000 2.131 205 L HA -0.062 4.404 4.340 0.211 0.000 0.210 205 L C 3.077 179.968 176.870 0.035 0.000 1.092 205 L CA 1.071 55.937 54.840 0.043 0.000 0.759 205 L CB -0.217 41.886 42.059 0.074 0.000 0.903 205 L HN 0.157 nan 8.230 nan 0.000 0.435 206 S N -0.777 114.935 115.700 0.019 0.000 2.406 206 S HA -0.096 4.501 4.470 0.211 0.000 0.228 206 S C 2.040 176.564 174.600 -0.125 0.000 1.020 206 S CA 0.767 58.954 58.200 -0.022 0.000 0.965 206 S CB -0.041 63.100 63.200 -0.097 0.000 0.798 206 S HN 0.153 nan 8.310 nan 0.000 0.488 207 V N 2.219 122.021 119.914 -0.187 0.000 2.343 207 V HA -0.153 4.094 4.120 0.211 0.000 0.247 207 V C 2.061 177.954 176.094 -0.335 0.000 1.051 207 V CA 1.443 63.520 62.300 -0.373 0.000 1.036 207 V CB -0.609 30.926 31.823 -0.481 0.000 0.654 207 V HN 0.456 nan 8.190 nan 0.000 0.451 208 I N -0.693 119.768 120.570 -0.182 0.000 2.179 208 I HA -0.332 3.965 4.170 0.211 0.000 0.242 208 I C 2.552 178.640 176.117 -0.049 0.000 1.088 208 I CA 1.925 63.161 61.300 -0.107 0.000 1.357 208 I CB -0.313 37.666 38.000 -0.035 0.000 1.051 208 I HN 0.281 nan 8.210 nan 0.000 0.409 209 M N 0.217 119.833 119.600 0.027 0.000 2.106 209 M HA -0.183 4.424 4.480 0.211 0.000 0.259 209 M C 2.326 178.696 176.300 0.115 0.000 1.068 209 M CA 2.150 57.537 55.300 0.144 0.000 1.100 209 M CB -0.890 31.887 32.600 0.295 0.000 1.351 209 M HN 0.392 nan 8.290 nan 0.000 0.404 210 G N -0.677 108.074 108.800 -0.080 0.000 2.402 210 G HA2 -0.184 3.903 3.960 0.211 0.000 0.216 210 G HA3 -0.184 3.903 3.960 0.211 0.000 0.216 210 G C 1.486 176.202 174.900 -0.307 0.000 1.162 210 G CA 0.924 45.755 45.100 -0.448 0.000 0.777 210 G HN 0.476 nan 8.290 nan 0.000 0.539 211 C N 0.135 119.285 119.300 -0.249 0.000 2.429 211 C HA 0.051 4.638 4.460 0.211 0.000 0.277 211 C C 2.730 177.668 174.990 -0.086 0.000 1.262 211 C CA 1.193 60.107 59.018 -0.174 0.000 1.733 211 C CB -0.593 27.064 27.740 -0.137 0.000 2.010 211 C HN 0.594 nan 8.230 nan 0.000 0.483 212 K N 1.329 121.703 120.400 -0.043 0.000 2.057 212 K HA -0.083 4.364 4.320 0.211 0.000 0.206 212 K C 2.054 178.666 176.600 0.019 0.000 1.050 212 K CA 1.557 57.848 56.287 0.007 0.000 0.935 212 K CB -0.293 32.231 32.500 0.040 0.000 0.715 212 K HN 0.375 nan 8.250 nan 0.000 0.439 213 A N 0.729 123.565 122.820 0.026 0.000 2.015 213 A HA 0.009 4.456 4.320 0.211 0.000 0.219 213 A C 2.164 179.746 177.584 -0.004 0.000 1.163 213 A CA 1.502 53.573 52.037 0.057 0.000 0.646 213 A CB -0.576 18.517 19.000 0.155 0.000 0.806 213 A HN 0.458 nan 8.150 nan 0.000 0.448 214 A N -1.610 121.167 122.820 -0.073 0.000 2.235 214 A HA 0.399 4.845 4.320 0.211 0.000 0.208 214 A C 1.721 179.278 177.584 -0.044 0.000 1.172 214 A CA 1.178 53.163 52.037 -0.087 0.000 0.786 214 A CB -0.941 17.962 19.000 -0.163 0.000 0.804 214 A HN 1.868 nan 8.150 nan 0.000 0.479 215 G N -1.666 107.123 108.800 -0.018 0.000 2.149 215 G HA2 0.111 4.198 3.960 0.211 0.000 0.235 215 G HA3 0.111 4.198 3.960 0.211 0.000 0.235 215 G C 0.391 175.299 174.900 0.012 0.000 1.018 215 G CA 0.258 45.360 45.100 0.003 0.000 0.728 215 G HN 1.604 nan 8.290 nan 0.000 0.508 216 A N -0.305 122.520 122.820 0.008 0.000 2.531 216 A HA 0.688 5.134 4.320 0.211 0.000 0.236 216 A C 1.679 179.288 177.584 0.042 0.000 1.062 216 A CA 1.145 53.206 52.037 0.041 0.000 0.760 216 A CB 0.415 19.444 19.000 0.048 0.000 0.995 216 A HN 1.842 nan 8.150 nan 0.000 0.501 217 A N 2.964 125.816 122.820 0.054 0.000 1.975 217 A HA 0.189 4.636 4.320 0.211 0.000 0.215 217 A C 1.170 178.776 177.584 0.037 0.000 1.170 217 A CA 0.803 52.865 52.037 0.041 0.000 0.656 217 A CB 0.079 19.104 19.000 0.040 0.000 0.821 217 A HN 0.781 nan 8.150 nan 0.000 0.449 218 R N -1.110 119.419 120.500 0.048 0.000 2.621 218 R HA 0.694 5.160 4.340 0.211 0.000 0.284 218 R C -1.778 174.551 176.300 0.048 0.000 0.998 218 R CA -0.336 55.786 56.100 0.037 0.000 0.895 218 R CB 1.899 32.220 30.300 0.034 0.000 1.195 218 R HN 0.203 nan 8.270 nan 0.000 0.450 219 I N 4.493 125.078 120.570 0.025 0.000 2.503 219 I HA 0.338 4.635 4.170 0.211 0.000 0.282 219 I C -0.616 175.494 176.117 -0.012 0.000 1.059 219 I CA -0.475 60.840 61.300 0.024 0.000 1.081 219 I CB 1.802 39.808 38.000 0.010 0.000 1.210 219 I HN 0.436 nan 8.210 nan 0.000 0.450 220 I N 5.384 125.942 120.570 -0.020 0.000 2.304 220 I HA 0.370 4.667 4.170 0.211 0.000 0.291 220 I C 0.980 177.024 176.117 -0.121 0.000 1.018 220 I CA -0.261 60.988 61.300 -0.084 0.000 1.260 220 I CB 1.283 39.228 38.000 -0.092 0.000 1.390 220 I HN 0.577 nan 8.210 nan 0.000 0.475 221 G N 5.587 114.294 108.800 -0.155 0.000 2.415 221 G HA2 0.523 4.610 3.960 0.211 0.000 0.269 221 G HA3 0.523 4.610 3.960 0.211 0.000 0.269 221 G C -0.654 174.113 174.900 -0.221 0.000 1.209 221 G CA -0.224 44.788 45.100 -0.145 0.000 0.835 221 G HN 0.379 nan 8.290 nan 0.000 0.534 222 V N 2.895 122.695 119.914 -0.191 0.000 2.525 222 V HA 0.527 4.774 4.120 0.211 0.000 0.299 222 V C -0.960 175.149 176.094 0.025 0.000 1.034 222 V CA -0.708 61.460 62.300 -0.220 0.000 0.863 222 V CB 1.750 33.149 31.823 -0.706 0.000 0.999 222 V HN 0.829 nan 8.190 nan 0.000 0.423 223 D N 2.461 122.994 120.400 0.222 0.000 2.654 223 D HA 0.376 5.142 4.640 0.211 0.000 0.231 223 D C 0.443 176.874 176.300 0.218 0.000 1.239 223 D CA -0.468 53.674 54.000 0.237 0.000 0.790 223 D CB 2.557 43.520 40.800 0.271 0.000 1.480 223 D HN 0.483 nan 8.370 nan 0.000 0.442 224 I N -0.385 120.260 120.570 0.125 0.000 3.578 224 I HA 0.246 4.543 4.170 0.211 0.000 0.295 224 I C 0.571 176.684 176.117 -0.006 0.000 1.280 224 I CA 0.022 61.373 61.300 0.085 0.000 1.347 224 I CB -0.047 38.002 38.000 0.081 0.000 1.051 224 I HN -0.034 nan 8.210 nan 0.000 0.460 225 N N 2.922 121.578 118.700 -0.073 0.000 2.609 225 N HA 0.104 4.971 4.740 0.211 0.000 0.234 225 N C 0.921 176.162 175.510 -0.449 0.000 1.001 225 N CA -0.393 52.556 53.050 -0.169 0.000 0.926 225 N CB 0.974 39.403 38.487 -0.098 0.000 1.130 225 N HN 0.430 nan 8.380 nan 0.000 0.510 226 K N 1.530 121.584 120.400 -0.577 0.000 2.360 226 K HA -0.095 4.352 4.320 0.211 0.000 0.201 226 K C 0.064 176.203 176.600 -0.769 0.000 1.046 226 K CA 1.076 56.684 56.287 -1.133 0.000 0.945 226 K CB 0.240 32.413 32.500 -0.545 0.000 0.750 226 K HN 0.176 nan 8.250 nan 0.000 0.464 227 D N 1.154 121.323 120.400 -0.385 0.000 2.309 227 D HA -0.081 4.686 4.640 0.211 0.000 0.212 227 D C 1.521 177.723 176.300 -0.163 0.000 0.968 227 D CA 0.644 54.521 54.000 -0.204 0.000 0.882 227 D CB 0.102 40.834 40.800 -0.113 0.000 0.918 227 D HN 0.254 nan 8.370 nan 0.000 0.503 228 R N -0.310 120.048 120.500 -0.235 0.000 2.275 228 R HA 0.032 4.499 4.340 0.211 0.000 0.199 228 R C 1.524 177.913 176.300 0.148 0.000 0.989 228 R CA 0.072 56.150 56.100 -0.036 0.000 1.016 228 R CB -0.208 30.099 30.300 0.010 0.000 0.918 228 R HN 0.233 nan 8.270 nan 0.000 0.473 229 F N 1.282 121.243 119.950 0.019 0.000 2.146 229 F HA -0.039 4.615 4.527 0.211 0.000 0.298 229 F C 2.574 178.384 175.800 0.016 0.000 1.096 229 F CA 0.414 58.423 58.000 0.015 0.000 1.275 229 F CB -1.305 37.704 39.000 0.014 0.000 1.008 229 F HN 0.007 nan 8.300 nan 0.000 0.480 230 A N 0.189 123.136 122.820 0.211 0.000 1.873 230 A HA -0.294 4.152 4.320 0.211 0.000 0.218 230 A C 2.260 179.903 177.584 0.098 0.000 1.193 230 A CA 2.382 54.492 52.037 0.123 0.000 0.629 230 A CB -0.802 18.244 19.000 0.078 0.000 0.826 230 A HN 0.231 nan 8.150 nan 0.000 0.447 231 K N 0.084 120.539 120.400 0.091 0.000 2.148 231 K HA 0.078 4.524 4.320 0.211 0.000 0.204 231 K C 1.927 178.578 176.600 0.084 0.000 1.050 231 K CA 1.553 57.885 56.287 0.076 0.000 0.942 231 K CB -0.621 31.920 32.500 0.068 0.000 0.724 231 K HN 0.342 nan 8.250 nan 0.000 0.446 232 A N 0.915 123.800 122.820 0.109 0.000 1.933 232 A HA -0.174 4.272 4.320 0.211 0.000 0.218 232 A C 1.912 179.531 177.584 0.059 0.000 1.175 232 A CA 1.808 53.898 52.037 0.090 0.000 0.628 232 A CB -0.399 18.670 19.000 0.115 0.000 0.814 232 A HN 0.374 nan 8.150 nan 0.000 0.444 233 K N -0.395 120.042 120.400 0.060 0.000 2.155 233 K HA -0.091 4.356 4.320 0.211 0.000 0.203 233 K C 1.874 178.499 176.600 0.042 0.000 1.052 233 K CA 1.251 57.560 56.287 0.037 0.000 0.948 233 K CB -0.146 32.374 32.500 0.035 0.000 0.728 233 K HN 0.605 nan 8.250 nan 0.000 0.448 234 E N 0.637 120.868 120.200 0.051 0.000 2.085 234 E HA -0.174 4.302 4.350 0.211 0.000 0.194 234 E C 1.835 178.468 176.600 0.054 0.000 0.994 234 E CA 1.724 58.154 56.400 0.049 0.000 0.801 234 E CB -0.064 29.667 29.700 0.051 0.000 0.743 234 E HN 0.242 nan 8.360 nan 0.000 0.453 235 V N -3.655 116.295 119.914 0.061 0.000 3.649 235 V HA 0.402 4.649 4.120 0.211 0.000 0.275 235 V C 1.159 177.290 176.094 0.061 0.000 1.281 235 V CA 0.708 63.051 62.300 0.072 0.000 1.143 235 V CB 0.422 32.297 31.823 0.087 0.000 0.892 235 V HN 0.302 nan 8.190 nan 0.000 0.441 236 G N -0.674 108.152 108.800 0.044 0.000 2.559 236 G HA2 0.127 4.214 3.960 0.211 0.000 0.202 236 G HA3 0.127 4.214 3.960 0.211 0.000 0.202 236 G C 0.362 175.271 174.900 0.015 0.000 0.992 236 G CA -0.026 45.093 45.100 0.032 0.000 0.764 236 G HN 1.314 nan 8.290 nan 0.000 0.525 237 A N 0.989 123.814 122.820 0.009 0.000 2.477 237 A HA 0.592 5.039 4.320 0.211 0.000 0.246 237 A C 1.620 179.195 177.584 -0.016 0.000 1.078 237 A CA 1.472 53.502 52.037 -0.013 0.000 0.770 237 A CB 0.329 19.311 19.000 -0.031 0.000 1.011 237 A HN 1.218 nan 8.150 nan 0.000 0.494 238 T N -0.315 114.225 114.554 -0.023 0.000 3.051 238 T HA 0.271 4.748 4.350 0.211 0.000 0.255 238 T C 0.313 174.988 174.700 -0.041 0.000 1.085 238 T CA 0.955 63.043 62.100 -0.020 0.000 1.109 238 T CB -0.170 68.693 68.868 -0.008 0.000 0.921 238 T HN 0.744 nan 8.240 nan 0.000 0.488 239 E N -1.082 119.072 120.200 -0.075 0.000 2.390 239 E HA 0.614 5.091 4.350 0.211 0.000 0.280 239 E C -1.805 174.664 176.600 -0.217 0.000 0.992 239 E CA -0.945 55.384 56.400 -0.118 0.000 0.790 239 E CB 2.061 31.706 29.700 -0.092 0.000 1.248 239 E HN 0.139 nan 8.360 nan 0.000 0.447 240 C N 1.396 120.479 119.300 -0.362 0.000 2.698 240 C HA 0.798 5.385 4.460 0.211 0.000 0.309 240 C C -0.841 173.747 174.990 -0.669 0.000 1.186 240 C CA -0.659 57.938 59.018 -0.700 0.000 1.474 240 C CB 1.125 28.030 27.740 -1.391 0.000 2.020 240 C HN 0.562 nan 8.230 nan 0.000 0.474 241 V N 1.161 120.781 119.914 -0.490 0.000 2.876 241 V HA 0.719 4.966 4.120 0.211 0.000 0.312 241 V C -0.923 175.241 176.094 0.117 0.000 1.085 241 V CA -0.447 61.782 62.300 -0.118 0.000 0.945 241 V CB 2.014 33.834 31.823 -0.004 0.000 1.017 241 V HN 0.818 nan 8.190 nan 0.000 0.428 242 N N 3.841 122.750 118.700 0.349 0.000 2.469 242 N HA 0.537 5.404 4.740 0.211 0.000 0.253 242 N C -2.004 173.709 175.510 0.338 0.000 0.970 242 N CA -2.347 50.929 53.050 0.378 0.000 0.940 242 N CB 2.077 40.781 38.487 0.362 0.000 1.128 242 N HN 0.390 nan 8.380 nan 0.000 0.503 243 P HA -0.141 nan 4.420 nan 0.000 0.218 243 P C 0.606 178.068 177.300 0.270 0.000 1.146 243 P CA 1.382 64.622 63.100 0.234 0.000 0.813 243 P CB 0.318 32.112 31.700 0.156 0.000 0.778 244 Q N -1.071 118.847 119.800 0.197 0.000 2.437 244 Q HA -0.114 4.353 4.340 0.211 0.000 0.210 244 Q C 0.888 176.951 176.000 0.106 0.000 0.972 244 Q CA 0.774 56.656 55.803 0.132 0.000 0.903 244 Q CB -0.369 28.422 28.738 0.088 0.000 0.967 244 Q HN 0.334 nan 8.270 nan 0.000 0.486 245 D N -0.832 119.635 120.400 0.112 0.000 2.349 245 D HA 0.007 4.774 4.640 0.211 0.000 0.215 245 D C -0.522 175.634 176.300 -0.241 0.000 1.016 245 D CA 0.581 54.517 54.000 -0.106 0.000 0.870 245 D CB 0.278 40.917 40.800 -0.268 0.000 0.917 245 D HN 0.152 nan 8.370 nan 0.000 0.524 246 Y N -0.081 120.239 120.300 0.033 0.000 2.468 246 Y HA 0.322 5.001 4.550 0.214 0.000 0.342 246 Y C 1.383 177.298 175.900 0.024 0.000 1.021 246 Y CA -0.856 57.260 58.100 0.026 0.000 1.079 246 Y CB 1.612 40.087 38.460 0.025 0.000 1.226 246 Y HN -0.397 nan 8.280 nan 0.000 0.460 247 K N 1.218 121.717 120.400 0.165 0.000 2.444 247 K HA 0.066 4.513 4.320 0.211 0.000 0.193 247 K C -0.053 176.605 176.600 0.097 0.000 1.024 247 K CA 0.222 56.570 56.287 0.101 0.000 1.077 247 K CB 0.271 32.808 32.500 0.062 0.000 0.833 247 K HN 0.499 nan 8.250 nan 0.000 0.517 248 K N 1.083 121.558 120.400 0.125 0.000 2.328 248 K HA 0.408 4.855 4.320 0.211 0.000 0.246 248 K C -3.083 173.544 176.600 0.045 0.000 0.955 248 K CA -2.322 54.005 56.287 0.068 0.000 0.817 248 K CB 1.337 33.869 32.500 0.053 0.000 1.208 248 K HN -0.348 nan 8.250 nan 0.000 0.432 249 P HA -0.029 nan 4.420 nan 0.000 0.265 249 P C 0.595 177.877 177.300 -0.031 0.000 1.187 249 P CA -0.312 62.792 63.100 0.007 0.000 0.766 249 P CB 0.331 32.031 31.700 -0.001 0.000 0.820 250 I N 2.465 123.025 120.570 -0.016 0.000 2.361 250 I HA -0.265 4.032 4.170 0.211 0.000 0.251 250 I C 2.098 178.198 176.117 -0.029 0.000 1.133 250 I CA 1.536 62.798 61.300 -0.063 0.000 1.413 250 I CB -0.624 37.394 38.000 0.030 0.000 1.073 250 I HN 0.384 nan 8.210 nan 0.000 0.424 251 Q N 0.143 119.951 119.800 0.015 0.000 2.167 251 Q HA -0.232 4.235 4.340 0.211 0.000 0.202 251 Q C 1.722 177.699 176.000 -0.038 0.000 0.970 251 Q CA 1.778 57.586 55.803 0.009 0.000 0.855 251 Q CB -0.830 27.893 28.738 -0.025 0.000 0.911 251 Q HN 0.612 nan 8.270 nan 0.000 0.438 252 E N 0.935 121.103 120.200 -0.052 0.000 2.106 252 E HA -0.093 4.384 4.350 0.211 0.000 0.192 252 E C 2.293 178.845 176.600 -0.080 0.000 0.984 252 E CA 1.262 57.628 56.400 -0.057 0.000 0.806 252 E CB -0.021 29.654 29.700 -0.042 0.000 0.750 252 E HN 0.158 nan 8.360 nan 0.000 0.458 253 V N 1.694 121.525 119.914 -0.138 0.000 2.295 253 V HA -0.256 3.991 4.120 0.211 0.000 0.246 253 V C 2.330 178.336 176.094 -0.147 0.000 1.049 253 V CA 1.535 63.711 62.300 -0.206 0.000 1.024 253 V CB -0.446 31.063 31.823 -0.523 0.000 0.648 253 V HN 0.249 nan 8.190 nan 0.000 0.447 254 L N -0.488 120.660 121.223 -0.125 0.000 2.141 254 L HA -0.131 4.336 4.340 0.211 0.000 0.209 254 L C 2.588 179.426 176.870 -0.053 0.000 1.094 254 L CA 1.617 56.409 54.840 -0.080 0.000 0.763 254 L CB -0.801 41.237 42.059 -0.034 0.000 0.908 254 L HN 0.349 nan 8.230 nan 0.000 0.437 255 T N -0.740 113.782 114.554 -0.054 0.000 2.777 255 T HA -0.156 4.321 4.350 0.211 0.000 0.266 255 T C 1.709 176.382 174.700 -0.046 0.000 1.040 255 T CA 1.230 63.297 62.100 -0.054 0.000 1.141 255 T CB -0.085 68.745 68.868 -0.063 0.000 0.868 255 T HN 0.391 nan 8.240 nan 0.000 0.444 256 E N 0.942 121.116 120.200 -0.044 0.000 2.077 256 E HA -0.060 4.417 4.350 0.211 0.000 0.193 256 E C 2.196 178.783 176.600 -0.022 0.000 0.989 256 E CA 1.063 57.445 56.400 -0.029 0.000 0.800 256 E CB -0.249 29.438 29.700 -0.022 0.000 0.746 256 E HN 0.466 nan 8.360 nan 0.000 0.452 257 M N 0.589 120.171 119.600 -0.030 0.000 2.213 257 M HA -0.111 4.496 4.480 0.211 0.000 0.263 257 M C 1.946 178.238 176.300 -0.014 0.000 1.062 257 M CA 1.330 56.617 55.300 -0.021 0.000 1.105 257 M CB -0.050 32.529 32.600 -0.035 0.000 1.385 257 M HN 0.037 nan 8.290 nan 0.000 0.417 258 S N -0.931 114.758 115.700 -0.018 0.000 2.582 258 S HA 0.163 4.760 4.470 0.211 0.000 0.234 258 S C 0.257 174.854 174.600 -0.005 0.000 0.961 258 S CA -0.543 57.653 58.200 -0.007 0.000 0.953 258 S CB -0.398 62.797 63.200 -0.008 0.000 0.800 258 S HN 0.483 nan 8.310 nan 0.000 0.471 259 N N 1.449 120.143 118.700 -0.010 0.000 2.727 259 N HA -0.179 4.688 4.740 0.211 0.000 0.249 259 N C 0.727 176.228 175.510 -0.015 0.000 1.048 259 N CA 1.029 54.074 53.050 -0.007 0.000 0.714 259 N CB -1.655 36.834 38.487 0.004 0.000 0.959 259 N HN 1.039 nan 8.380 nan 0.000 0.544 260 G N -2.025 106.754 108.800 -0.034 0.000 2.227 260 G HA2 0.330 4.417 3.960 0.211 0.000 0.168 260 G HA3 0.330 4.417 3.960 0.211 0.000 0.168 260 G C 0.277 175.119 174.900 -0.097 0.000 1.006 260 G CA 0.351 45.416 45.100 -0.059 0.000 0.684 260 G HN 1.437 nan 8.290 nan 0.000 0.489 261 G N -1.746 107.005 108.800 -0.081 0.000 2.528 261 G HA2 0.502 4.589 3.960 0.211 0.000 0.681 261 G HA3 0.502 4.589 3.960 0.211 0.000 0.681 261 G C -0.035 174.815 174.900 -0.082 0.000 1.340 261 G CA 0.172 45.207 45.100 -0.108 0.000 0.855 261 G HN 1.891 nan 8.290 nan 0.000 0.649 262 V N -0.790 119.084 119.914 -0.066 0.000 3.083 262 V HA 0.615 4.861 4.120 0.211 0.000 0.306 262 V C 1.069 177.110 176.094 -0.088 0.000 1.077 262 V CA 0.639 62.923 62.300 -0.028 0.000 1.073 262 V CB 1.609 33.447 31.823 0.025 0.000 1.081 262 V HN 0.720 nan 8.190 nan 0.000 0.474 263 D N 0.931 121.283 120.400 -0.079 0.000 2.162 263 D HA 0.086 4.853 4.640 0.211 0.000 0.203 263 D C -0.110 175.673 176.300 -0.863 0.000 0.967 263 D CA 1.866 55.645 54.000 -0.367 0.000 0.840 263 D CB 0.117 40.735 40.800 -0.303 0.000 0.972 263 D HN 0.563 nan 8.370 nan 0.000 0.482 264 F N 0.022 119.987 119.950 0.025 0.000 2.561 264 F HA 0.241 4.888 4.527 0.200 0.000 0.313 264 F C 0.051 175.788 175.800 -0.106 0.000 1.126 264 F CA -1.023 56.922 58.000 -0.092 0.000 0.918 264 F CB 2.046 41.038 39.000 -0.013 0.000 1.199 264 F HN -0.320 nan 8.300 nan 0.000 0.444 265 S N 1.454 117.068 115.700 -0.143 0.000 2.600 265 S HA 0.890 5.487 4.470 0.211 0.000 0.300 265 S C -1.373 173.035 174.600 -0.319 0.000 1.087 265 S CA -0.728 57.466 58.200 -0.010 0.000 0.965 265 S CB 1.978 65.233 63.200 0.092 0.000 1.089 265 S HN 0.338 nan 8.310 nan 0.000 0.496 266 F N 0.313 120.407 119.950 0.240 0.000 2.557 266 F HA 0.470 5.140 4.527 0.238 0.000 0.316 266 F C 0.050 175.980 175.800 0.216 0.000 1.141 266 F CA -0.577 57.533 58.000 0.184 0.000 0.922 266 F CB 2.012 41.096 39.000 0.140 0.000 1.194 266 F HN 0.604 nan 8.300 nan 0.000 0.443 267 E N 2.987 123.349 120.200 0.269 0.000 2.109 267 E HA 0.443 4.920 4.350 0.211 0.000 0.278 267 E C -0.874 175.849 176.600 0.205 0.000 0.954 267 E CA -0.170 56.343 56.400 0.189 0.000 0.779 267 E CB 1.681 31.417 29.700 0.060 0.000 1.093 267 E HN 0.507 nan 8.360 nan 0.000 0.401 268 V N 6.504 126.551 119.914 0.222 0.000 2.778 268 V HA 0.237 4.483 4.120 0.211 0.000 0.356 268 V C 0.779 176.958 176.094 0.142 0.000 1.283 268 V CA -0.072 62.327 62.300 0.166 0.000 1.247 268 V CB -0.419 31.497 31.823 0.154 0.000 1.408 268 V HN 0.622 nan 8.190 nan 0.000 0.620 269 I N 0.406 121.055 120.570 0.131 0.000 3.746 269 I HA 0.555 4.852 4.170 0.211 0.000 0.262 269 I C 1.635 177.802 176.117 0.083 0.000 1.153 269 I CA 0.764 62.132 61.300 0.112 0.000 1.395 269 I CB 0.689 38.765 38.000 0.127 0.000 1.589 269 I HN 0.440 nan 8.210 nan 0.000 0.441 270 G N 2.307 111.149 108.800 0.071 0.000 2.186 270 G HA2 -0.125 3.962 3.960 0.211 0.000 0.130 270 G HA3 -0.125 3.962 3.960 0.211 0.000 0.130 270 G C -0.134 174.792 174.900 0.042 0.000 1.031 270 G CA -0.645 44.485 45.100 0.050 0.000 0.697 270 G HN 0.189 nan 8.290 nan 0.000 0.494 271 R N -0.424 120.102 120.500 0.044 0.000 2.589 271 R HA 0.644 5.111 4.340 0.211 0.000 0.293 271 R C 1.623 177.940 176.300 0.028 0.000 0.963 271 R CA -0.919 55.203 56.100 0.037 0.000 0.905 271 R CB 1.224 31.552 30.300 0.046 0.000 1.144 271 R HN 0.096 nan 8.270 nan 0.000 0.459 272 L N 1.559 122.798 121.223 0.026 0.000 2.046 272 L HA -0.251 4.215 4.340 0.211 0.000 0.208 272 L C 1.907 178.795 176.870 0.029 0.000 1.077 272 L CA 1.467 56.325 54.840 0.031 0.000 0.747 272 L CB -0.473 41.602 42.059 0.027 0.000 0.896 272 L HN 0.756 nan 8.230 nan 0.000 0.432 273 D N -0.456 119.955 120.400 0.018 0.000 2.117 273 D HA -0.197 4.570 4.640 0.211 0.000 0.198 273 D C 1.934 178.214 176.300 -0.033 0.000 0.982 273 D CA 2.012 56.014 54.000 0.003 0.000 0.828 273 D CB -0.925 39.883 40.800 0.013 0.000 0.967 273 D HN 0.373 nan 8.370 nan 0.000 0.464 274 T N -1.758 112.774 114.554 -0.037 0.000 2.962 274 T HA -0.047 4.430 4.350 0.211 0.000 0.270 274 T C 2.193 176.761 174.700 -0.220 0.000 1.088 274 T CA 0.921 62.935 62.100 -0.142 0.000 1.127 274 T CB -0.480 68.357 68.868 -0.051 0.000 0.883 274 T HN 0.102 nan 8.240 nan 0.000 0.493 275 M N 0.786 120.351 119.600 -0.058 0.000 2.175 275 M HA -0.009 4.598 4.480 0.211 0.000 0.264 275 M C 2.387 178.708 176.300 0.034 0.000 1.063 275 M CA 1.150 56.477 55.300 0.045 0.000 1.119 275 M CB -0.437 32.263 32.600 0.167 0.000 1.377 275 M HN 0.143 nan 8.290 nan 0.000 0.415 276 V N -0.550 119.355 119.914 -0.015 0.000 2.453 276 V HA -0.184 4.063 4.120 0.211 0.000 0.247 276 V C 2.273 178.228 176.094 -0.232 0.000 1.048 276 V CA 1.953 64.180 62.300 -0.122 0.000 1.049 276 V CB -0.893 30.893 31.823 -0.063 0.000 0.672 276 V HN 0.464 nan 8.190 nan 0.000 0.457 277 T N 0.570 114.989 114.554 -0.226 0.000 2.746 277 T HA -0.151 4.325 4.350 0.211 0.000 0.267 277 T C 2.093 176.565 174.700 -0.381 0.000 1.039 277 T CA 1.687 63.638 62.100 -0.249 0.000 1.142 277 T CB -0.382 68.365 68.868 -0.203 0.000 0.866 277 T HN 0.557 nan 8.240 nan 0.000 0.444 278 A N 1.221 123.653 122.820 -0.648 0.000 1.902 278 A HA -0.033 4.414 4.320 0.211 0.000 0.217 278 A C 2.241 179.634 177.584 -0.317 0.000 1.181 278 A CA 1.411 53.076 52.037 -0.620 0.000 0.623 278 A CB -0.849 17.771 19.000 -0.634 0.000 0.818 278 A HN 0.427 nan 8.150 nan 0.000 0.443 279 L N 0.075 121.061 121.223 -0.394 0.000 2.012 279 L HA -0.136 4.331 4.340 0.211 0.000 0.210 279 L C 2.491 179.120 176.870 -0.402 0.000 1.073 279 L CA 2.705 57.212 54.840 -0.554 0.000 0.748 279 L CB -0.623 40.783 42.059 -1.088 0.000 0.891 279 L HN 0.283 nan 8.230 nan 0.000 0.431 280 S N -1.034 114.467 115.700 -0.333 0.000 2.399 280 S HA -0.214 4.383 4.470 0.211 0.000 0.231 280 S C 2.095 176.590 174.600 -0.174 0.000 1.022 280 S CA 1.262 59.317 58.200 -0.241 0.000 0.983 280 S CB -0.997 62.089 63.200 -0.189 0.000 0.803 280 S HN 0.833 nan 8.310 nan 0.000 0.480 281 C N 1.865 121.090 119.300 -0.125 0.000 2.500 281 C HA 0.264 4.850 4.460 0.211 0.000 0.273 281 C C 1.583 176.524 174.990 -0.081 0.000 1.428 281 C CA -1.212 57.775 59.018 -0.052 0.000 1.766 281 C CB -2.421 25.371 27.740 0.087 0.000 1.817 281 C HN 0.680 nan 8.230 nan 0.000 0.543 282 C N 1.074 120.289 119.300 -0.141 0.000 2.459 282 C HA 0.432 5.019 4.460 0.211 0.000 0.374 282 C C 0.562 175.407 174.990 -0.241 0.000 1.241 282 C CA -0.616 58.295 59.018 -0.179 0.000 2.352 282 C CB 0.183 27.803 27.740 -0.201 0.000 2.490 282 C HN 0.674 nan 8.230 nan 0.000 0.583 283 Q N 1.958 121.571 119.800 -0.312 0.000 2.286 283 Q HA 0.006 4.473 4.340 0.211 0.000 0.290 283 Q C 1.393 177.122 176.000 -0.452 0.000 1.049 283 Q CA 0.986 56.522 55.803 -0.444 0.000 0.923 283 Q CB 0.766 29.049 28.738 -0.760 0.000 1.183 283 Q HN 1.027 nan 8.270 nan 0.000 0.383 284 E N 3.081 123.069 120.200 -0.353 0.000 2.268 284 E HA -0.148 4.329 4.350 0.211 0.000 0.195 284 E C 0.939 177.388 176.600 -0.252 0.000 0.995 284 E CA 1.191 57.433 56.400 -0.263 0.000 0.836 284 E CB 0.029 29.613 29.700 -0.194 0.000 0.763 284 E HN 0.570 nan 8.360 nan 0.000 0.491 285 A N 0.497 123.116 122.820 -0.335 0.000 2.014 285 A HA 0.058 4.505 4.320 0.211 0.000 0.210 285 A C 1.141 178.650 177.584 -0.126 0.000 1.188 285 A CA 0.656 52.570 52.037 -0.205 0.000 0.731 285 A CB -0.185 18.742 19.000 -0.123 0.000 0.858 285 A HN 0.543 nan 8.150 nan 0.000 0.464 286 Y N -3.160 117.076 120.300 -0.108 0.000 2.729 286 Y HA 0.515 5.189 4.550 0.206 0.000 0.266 286 Y C 0.704 176.491 175.900 -0.187 0.000 1.064 286 Y CA -1.217 56.810 58.100 -0.121 0.000 1.251 286 Y CB -0.876 37.520 38.460 -0.107 0.000 1.379 286 Y HN 0.091 nan 8.280 nan 0.000 0.569 287 G N 1.342 109.984 108.800 -0.263 0.000 2.614 287 G HA2 0.446 4.533 3.960 0.211 0.000 0.239 287 G HA3 0.446 4.533 3.960 0.211 0.000 0.239 287 G C -0.965 173.809 174.900 -0.210 0.000 1.240 287 G CA -0.030 44.912 45.100 -0.264 0.000 0.842 287 G HN 0.125 nan 8.290 nan 0.000 0.584 288 V N 0.138 119.895 119.914 -0.261 0.000 2.709 288 V HA 0.622 4.869 4.120 0.211 0.000 0.308 288 V C -0.100 175.917 176.094 -0.128 0.000 1.062 288 V CA -0.747 61.479 62.300 -0.123 0.000 0.901 288 V CB 1.973 33.793 31.823 -0.004 0.000 1.003 288 V HN 0.837 nan 8.190 nan 0.000 0.425 289 S N 3.006 118.664 115.700 -0.069 0.000 2.521 289 S HA 0.809 5.406 4.470 0.211 0.000 0.295 289 S C -1.113 173.519 174.600 0.054 0.000 1.098 289 S CA -0.431 57.724 58.200 -0.076 0.000 0.999 289 S CB 1.687 64.825 63.200 -0.105 0.000 1.034 289 S HN 0.493 nan 8.310 nan 0.000 0.483 290 V N 6.061 125.914 119.914 -0.102 0.000 2.409 290 V HA 0.487 4.734 4.120 0.211 0.000 0.291 290 V C -0.250 175.886 176.094 0.070 0.000 1.020 290 V CA -0.666 61.622 62.300 -0.021 0.000 0.848 290 V CB 1.472 33.247 31.823 -0.080 0.000 0.990 290 V HN 0.832 nan 8.190 nan 0.000 0.430 291 I N 4.856 125.451 120.570 0.042 0.000 2.396 291 I HA 0.203 4.500 4.170 0.211 0.000 0.289 291 I C 0.749 176.887 176.117 0.034 0.000 1.056 291 I CA 0.192 61.510 61.300 0.030 0.000 1.365 291 I CB 1.451 39.400 38.000 -0.085 0.000 1.407 291 I HN 0.415 nan 8.210 nan 0.000 0.509 292 V N 5.173 125.137 119.914 0.083 0.000 3.219 292 V HA 0.171 4.417 4.120 0.211 0.000 0.240 292 V C 1.270 177.401 176.094 0.061 0.000 1.222 292 V CA 0.256 62.604 62.300 0.080 0.000 1.181 292 V CB 0.232 32.130 31.823 0.124 0.000 0.941 292 V HN 0.853 nan 8.190 nan 0.000 0.471 293 G N 0.721 109.562 108.800 0.068 0.000 2.491 293 G HA2 0.359 4.446 3.960 0.211 0.000 0.242 293 G HA3 0.359 4.446 3.960 0.211 0.000 0.242 293 G C -0.477 174.438 174.900 0.026 0.000 1.266 293 G CA 0.038 45.173 45.100 0.057 0.000 0.844 293 G HN 0.096 nan 8.290 nan 0.000 0.571 294 V N 5.231 125.160 119.914 0.026 0.000 2.406 294 V HA 0.268 4.514 4.120 0.211 0.000 0.272 294 V C -1.345 174.755 176.094 0.011 0.000 1.043 294 V CA -1.128 61.176 62.300 0.007 0.000 0.915 294 V CB 1.338 33.168 31.823 0.011 0.000 0.988 294 V HN 0.701 nan 8.190 nan 0.000 0.466 295 P HA 0.379 nan 4.420 nan 0.000 0.276 295 P C -2.810 174.494 177.300 0.006 0.000 1.252 295 P CA -1.979 61.121 63.100 0.001 0.000 0.802 295 P CB 0.294 31.983 31.700 -0.018 0.000 1.035 296 P HA 0.114 nan 4.420 nan 0.000 0.271 296 P C -0.358 176.947 177.300 0.007 0.000 1.218 296 P CA 0.164 63.272 63.100 0.013 0.000 0.780 296 P CB -0.058 31.650 31.700 0.014 0.000 0.901 297 D N 1.351 121.757 120.400 0.010 0.000 2.493 297 D HA 0.036 4.803 4.640 0.211 0.000 0.240 297 D C 0.046 176.349 176.300 0.005 0.000 1.142 297 D CA 0.908 54.912 54.000 0.008 0.000 0.872 297 D CB -0.128 40.679 40.800 0.011 0.000 1.173 297 D HN 0.309 nan 8.370 nan 0.000 0.467 298 S N 0.790 116.491 115.700 0.001 0.000 3.490 298 S HA -0.237 4.360 4.470 0.211 0.000 0.301 298 S C -0.344 174.256 174.600 -0.001 0.000 1.233 298 S CA 0.555 58.756 58.200 0.000 0.000 0.914 298 S CB -1.445 61.756 63.200 0.003 0.000 1.047 298 S HN 0.732 nan 8.310 nan 0.000 0.602 299 Q N 0.550 120.349 119.800 -0.002 0.000 2.312 299 Q HA 0.457 4.924 4.340 0.211 0.000 0.263 299 Q C -0.159 175.839 176.000 -0.003 0.000 0.995 299 Q CA -0.472 55.332 55.803 0.000 0.000 0.853 299 Q CB 1.238 29.979 28.738 0.004 0.000 1.300 299 Q HN 0.390 nan 8.270 nan 0.000 0.448 300 N N 1.546 120.246 118.700 -0.000 0.000 2.487 300 N HA 0.379 5.245 4.740 0.211 0.000 0.292 300 N C -0.789 174.728 175.510 0.011 0.000 1.108 300 N CA -0.508 52.542 53.050 -0.000 0.000 0.956 300 N CB 0.970 39.458 38.487 0.002 0.000 1.176 300 N HN 0.300 nan 8.380 nan 0.000 0.484 301 L N -0.669 120.566 121.223 0.020 0.000 2.400 301 L HA 0.677 5.143 4.340 0.211 0.000 0.264 301 L C 0.247 177.148 176.870 0.052 0.000 1.061 301 L CA -0.555 54.312 54.840 0.045 0.000 0.799 301 L CB 1.039 43.147 42.059 0.081 0.000 1.240 301 L HN 0.325 nan 8.230 nan 0.000 0.461 302 S N 1.199 116.930 115.700 0.052 0.000 2.500 302 S HA 0.908 5.505 4.470 0.211 0.000 0.301 302 S C -0.649 173.978 174.600 0.046 0.000 1.092 302 S CA -0.617 57.608 58.200 0.043 0.000 1.030 302 S CB 0.949 64.162 63.200 0.023 0.000 1.031 302 S HN 0.934 nan 8.310 nan 0.000 0.483 303 M N 2.573 122.200 119.600 0.046 0.000 2.578 303 M HA 0.587 5.194 4.480 0.211 0.000 0.276 303 M C -1.359 174.939 176.300 -0.003 0.000 1.245 303 M CA -0.755 54.555 55.300 0.016 0.000 0.871 303 M CB 1.101 33.725 32.600 0.040 0.000 1.722 303 M HN 0.418 nan 8.290 nan 0.000 0.473 304 N N 2.198 120.874 118.700 -0.041 0.000 2.414 304 N HA 0.440 5.307 4.740 0.211 0.000 0.256 304 N C -2.033 173.448 175.510 -0.049 0.000 1.029 304 N CA -1.850 51.176 53.050 -0.040 0.000 0.948 304 N CB 1.330 39.785 38.487 -0.053 0.000 1.102 304 N HN 0.579 nan 8.380 nan 0.000 0.496 305 P HA -0.100 nan 4.420 nan 0.000 0.228 305 P C 1.358 178.635 177.300 -0.038 0.000 1.151 305 P CA 0.696 63.787 63.100 -0.016 0.000 0.770 305 P CB 0.289 31.992 31.700 0.006 0.000 0.786 306 M N -0.936 118.635 119.600 -0.048 0.000 2.446 306 M HA -0.043 4.564 4.480 0.211 0.000 0.263 306 M C 2.062 178.312 176.300 -0.083 0.000 1.066 306 M CA 0.953 56.219 55.300 -0.056 0.000 1.087 306 M CB -1.218 31.351 32.600 -0.052 0.000 1.406 306 M HN 0.041 nan 8.290 nan 0.000 0.459 307 L N -0.729 120.427 121.223 -0.112 0.000 2.131 307 L HA -0.204 4.263 4.340 0.211 0.000 0.210 307 L C 2.211 178.985 176.870 -0.159 0.000 1.092 307 L CA 0.939 55.681 54.840 -0.164 0.000 0.759 307 L CB -0.495 41.419 42.059 -0.242 0.000 0.903 307 L HN 0.292 nan 8.230 nan 0.000 0.435 308 L N -1.399 119.757 121.223 -0.112 0.000 2.202 308 L HA -0.117 4.350 4.340 0.211 0.000 0.205 308 L C 2.382 179.222 176.870 -0.050 0.000 1.083 308 L CA 0.219 55.016 54.840 -0.071 0.000 0.790 308 L CB -0.257 41.797 42.059 -0.009 0.000 0.942 308 L HN 0.164 nan 8.230 nan 0.000 0.452 309 L N 0.345 121.542 121.223 -0.043 0.000 2.127 309 L HA -0.215 4.252 4.340 0.211 0.000 0.211 309 L C 2.729 179.574 176.870 -0.040 0.000 1.089 309 L CA 1.936 56.757 54.840 -0.032 0.000 0.757 309 L CB -0.407 41.635 42.059 -0.028 0.000 0.899 309 L HN 0.343 nan 8.230 nan 0.000 0.434 310 S N -1.685 113.979 115.700 -0.060 0.000 2.474 310 S HA 0.139 4.736 4.470 0.211 0.000 0.235 310 S C 1.566 176.127 174.600 -0.066 0.000 0.997 310 S CA 0.660 58.820 58.200 -0.067 0.000 0.949 310 S CB -0.097 63.049 63.200 -0.091 0.000 0.766 310 S HN 0.638 nan 8.310 nan 0.000 0.517 311 G N 0.435 109.197 108.800 -0.063 0.000 2.425 311 G HA2 -0.102 3.985 3.960 0.211 0.000 0.177 311 G HA3 -0.102 3.985 3.960 0.211 0.000 0.177 311 G C 0.077 174.940 174.900 -0.061 0.000 0.999 311 G CA -0.659 44.412 45.100 -0.049 0.000 0.723 311 G HN 0.446 nan 8.290 nan 0.000 0.491 312 R N 0.693 121.134 120.500 -0.097 0.000 2.694 312 R HA 0.517 4.984 4.340 0.211 0.000 0.268 312 R C -0.418 175.852 176.300 -0.051 0.000 1.061 312 R CA 0.616 56.647 56.100 -0.115 0.000 1.133 312 R CB 0.486 30.676 30.300 -0.183 0.000 1.020 312 R HN 0.116 nan 8.270 nan 0.000 0.475 313 T N 1.662 116.197 114.554 -0.032 0.000 2.807 313 T HA 0.273 4.749 4.350 0.211 0.000 0.279 313 T C -1.419 173.349 174.700 0.113 0.000 0.993 313 T CA -0.470 61.655 62.100 0.042 0.000 0.970 313 T CB 0.905 69.795 68.868 0.037 0.000 0.950 313 T HN 0.386 nan 8.240 nan 0.000 0.441 314 W N 5.287 126.550 121.300 -0.063 0.000 2.739 314 W HA 0.622 5.255 4.660 -0.044 0.000 0.331 314 W C -0.802 175.680 176.519 -0.061 0.000 1.049 314 W CA -1.619 55.682 57.345 -0.073 0.000 1.234 314 W CB 1.066 30.484 29.460 -0.071 0.000 1.404 314 W HN 0.717 nan 8.180 nan 0.000 0.477 315 K N 3.584 124.040 120.400 0.094 0.000 2.522 315 K HA 0.937 5.384 4.320 0.211 0.000 0.275 315 K C -0.559 175.963 176.600 -0.130 0.000 1.006 315 K CA -1.087 55.159 56.287 -0.068 0.000 0.890 315 K CB 1.800 34.289 32.500 -0.018 0.000 1.475 315 K HN 0.515 nan 8.250 nan 0.000 0.441 316 G N -0.537 108.172 108.800 -0.152 0.000 2.730 316 G HA2 0.825 4.912 3.960 0.211 0.000 0.289 316 G HA3 0.825 4.912 3.960 0.211 0.000 0.289 316 G C -1.666 173.169 174.900 -0.107 0.000 1.341 316 G CA -0.700 44.319 45.100 -0.136 0.000 0.932 316 G HN 0.794 nan 8.290 nan 0.000 0.481 317 A N -0.433 122.333 122.820 -0.089 0.000 2.612 317 A HA 0.689 5.136 4.320 0.211 0.000 0.293 317 A C -1.530 176.016 177.584 -0.062 0.000 1.075 317 A CA -0.525 51.460 52.037 -0.086 0.000 0.680 317 A CB 1.364 20.326 19.000 -0.064 0.000 1.279 317 A HN 0.612 nan 8.150 nan 0.000 0.411 318 I N 1.165 121.701 120.570 -0.058 0.000 2.412 318 I HA 0.428 4.725 4.170 0.211 0.000 0.296 318 I C 0.419 176.671 176.117 0.226 0.000 0.987 318 I CA -0.120 61.215 61.300 0.058 0.000 1.180 318 I CB 0.922 38.881 38.000 -0.068 0.000 1.340 318 I HN 0.939 nan 8.210 nan 0.000 0.455 319 F N 5.773 125.820 119.950 0.162 0.000 3.091 319 F HA -0.251 4.402 4.527 0.209 0.000 0.288 319 F C 1.219 177.090 175.800 0.118 0.000 0.907 319 F CA 0.990 59.089 58.000 0.165 0.000 1.028 319 F CB -1.183 37.787 39.000 -0.049 0.000 1.022 319 F HN 0.890 nan 8.300 nan 0.000 0.665 320 G N -0.121 108.648 108.800 -0.052 0.000 2.166 320 G HA2 0.064 4.151 3.960 0.211 0.000 0.260 320 G HA3 0.064 4.151 3.960 0.211 0.000 0.260 320 G C 2.262 176.893 174.900 -0.450 0.000 0.986 320 G CA 1.165 46.090 45.100 -0.292 0.000 0.683 320 G HN 2.331 nan 8.290 nan 0.000 0.527 321 G N -1.838 106.844 108.800 -0.196 0.000 2.189 321 G HA2 -0.238 3.849 3.960 0.211 0.000 0.267 321 G HA3 -0.238 3.849 3.960 0.211 0.000 0.267 321 G C 0.391 175.222 174.900 -0.115 0.000 0.975 321 G CA 0.565 45.570 45.100 -0.158 0.000 0.644 321 G HN 1.218 nan 8.290 nan 0.000 0.537 322 F N 1.612 121.548 119.950 -0.023 0.000 2.543 322 F HA 0.368 5.027 4.527 0.221 0.000 0.375 322 F C 1.354 177.241 175.800 0.146 0.000 1.075 322 F CA -0.178 57.831 58.000 0.016 0.000 1.225 322 F CB 0.678 39.600 39.000 -0.129 0.000 1.099 322 F HN -0.049 nan 8.300 nan 0.000 0.561 323 K N 2.467 123.058 120.400 0.318 0.000 2.402 323 K HA 0.036 4.483 4.320 0.211 0.000 0.285 323 K C 1.217 177.961 176.600 0.241 0.000 1.054 323 K CA 0.196 56.616 56.287 0.221 0.000 1.001 323 K CB 0.560 33.154 32.500 0.156 0.000 0.946 323 K HN 0.791 nan 8.250 nan 0.000 0.473 324 S N 3.466 119.289 115.700 0.205 0.000 2.348 324 S HA -0.230 4.366 4.470 0.211 0.000 0.221 324 S C 1.912 176.580 174.600 0.113 0.000 1.033 324 S CA 1.012 59.331 58.200 0.200 0.000 1.010 324 S CB -0.087 63.062 63.200 -0.084 0.000 0.891 324 S HN 0.642 nan 8.310 nan 0.000 0.442 325 K N 1.023 121.453 120.400 0.050 0.000 2.103 325 K HA -0.071 4.376 4.320 0.211 0.000 0.204 325 K C 1.471 178.098 176.600 0.046 0.000 1.052 325 K CA 1.437 57.743 56.287 0.032 0.000 0.945 325 K CB -0.190 32.317 32.500 0.011 0.000 0.722 325 K HN 0.274 nan 8.250 nan 0.000 0.443 326 D N -0.258 120.178 120.400 0.060 0.000 2.144 326 D HA -0.077 4.690 4.640 0.211 0.000 0.200 326 D C 1.733 178.065 176.300 0.052 0.000 0.978 326 D CA 1.132 55.167 54.000 0.059 0.000 0.833 326 D CB 0.045 40.889 40.800 0.074 0.000 0.961 326 D HN 0.111 nan 8.370 nan 0.000 0.470 327 S N -0.341 115.395 115.700 0.060 0.000 2.439 327 S HA -0.007 4.590 4.470 0.211 0.000 0.224 327 S C 2.275 176.827 174.600 -0.080 0.000 1.029 327 S CA -0.002 58.177 58.200 -0.035 0.000 0.946 327 S CB 0.163 63.292 63.200 -0.118 0.000 0.797 327 S HN 0.042 nan 8.310 nan 0.000 0.504 328 V N 3.079 123.002 119.914 0.014 0.000 2.295 328 V HA -0.093 4.154 4.120 0.211 0.000 0.246 328 V C -0.866 175.246 176.094 0.029 0.000 1.049 328 V CA 1.773 64.097 62.300 0.041 0.000 1.024 328 V CB -1.495 30.394 31.823 0.110 0.000 0.648 328 V HN 0.321 nan 8.190 nan 0.000 0.447 329 P HA -0.125 nan 4.420 nan 0.000 0.217 329 P C 1.580 178.897 177.300 0.029 0.000 1.150 329 P CA 1.334 64.451 63.100 0.029 0.000 0.832 329 P CB -0.045 31.670 31.700 0.025 0.000 0.787 330 K N -0.623 119.788 120.400 0.020 0.000 2.097 330 K HA -0.045 4.402 4.320 0.211 0.000 0.205 330 K C 2.071 178.703 176.600 0.052 0.000 1.050 330 K CA 1.080 57.384 56.287 0.029 0.000 0.938 330 K CB -0.696 31.819 32.500 0.025 0.000 0.718 330 K HN 0.189 nan 8.250 nan 0.000 0.442 331 L N 0.655 121.899 121.223 0.035 0.000 2.056 331 L HA -0.180 4.286 4.340 0.211 0.000 0.207 331 L C 2.385 179.381 176.870 0.209 0.000 1.078 331 L CA 0.842 55.767 54.840 0.141 0.000 0.749 331 L CB -0.482 41.593 42.059 0.027 0.000 0.901 331 L HN -0.046 nan 8.230 nan 0.000 0.433 332 V N 0.148 120.133 119.914 0.117 0.000 2.287 332 V HA -0.328 3.918 4.120 0.211 0.000 0.248 332 V C 2.770 178.912 176.094 0.081 0.000 1.053 332 V CA 1.888 64.252 62.300 0.106 0.000 1.027 332 V CB -0.952 30.912 31.823 0.068 0.000 0.646 332 V HN 0.499 nan 8.190 nan 0.000 0.447 333 A N -0.119 122.728 122.820 0.044 0.000 1.908 333 A HA -0.269 4.178 4.320 0.211 0.000 0.218 333 A C 1.974 179.534 177.584 -0.041 0.000 1.181 333 A CA 2.126 54.165 52.037 0.003 0.000 0.627 333 A CB -0.650 18.355 19.000 0.008 0.000 0.818 333 A HN 0.547 nan 8.150 nan 0.000 0.445 334 D N -1.202 119.191 120.400 -0.012 0.000 2.144 334 D HA -0.119 4.648 4.640 0.211 0.000 0.199 334 D C 1.559 177.636 176.300 -0.370 0.000 0.984 334 D CA 1.147 55.105 54.000 -0.071 0.000 0.834 334 D CB -0.435 40.447 40.800 0.136 0.000 0.955 334 D HN 0.478 nan 8.370 nan 0.000 0.465 335 F N 1.219 120.758 119.950 -0.685 0.000 2.102 335 F HA -0.179 4.475 4.527 0.211 0.000 0.298 335 F C 2.061 177.565 175.800 -0.493 0.000 1.105 335 F CA 1.196 58.615 58.000 -0.968 0.000 1.239 335 F CB -0.183 38.392 39.000 -0.708 0.000 0.991 335 F HN -0.176 nan 8.300 nan 0.000 0.474 336 M N 0.270 119.633 119.600 -0.396 0.000 2.296 336 M HA -0.025 4.582 4.480 0.211 0.000 0.265 336 M C 2.096 178.183 176.300 -0.355 0.000 1.064 336 M CA 1.324 56.389 55.300 -0.391 0.000 1.109 336 M CB -1.938 30.570 32.600 -0.154 0.000 1.396 336 M HN 0.328 nan 8.290 nan 0.000 0.430 337 A N -0.239 122.401 122.820 -0.301 0.000 2.337 337 A HA 0.115 4.562 4.320 0.211 0.000 0.227 337 A C 0.871 178.301 177.584 -0.257 0.000 1.259 337 A CA 0.027 51.930 52.037 -0.223 0.000 0.870 337 A CB -0.386 18.532 19.000 -0.137 0.000 0.927 337 A HN 0.508 nan 8.150 nan 0.000 0.497 338 K N -1.012 119.146 120.400 -0.404 0.000 3.129 338 K HA -0.194 4.253 4.320 0.211 0.000 0.273 338 K C 0.753 177.201 176.600 -0.255 0.000 1.123 338 K CA 1.227 57.289 56.287 -0.376 0.000 0.800 338 K CB -1.352 30.994 32.500 -0.256 0.000 1.238 338 K HN 0.604 nan 8.250 nan 0.000 0.492 339 K N -0.229 120.001 120.400 -0.284 0.000 2.296 339 K HA 0.008 4.455 4.320 0.211 0.000 0.200 339 K C 0.564 177.207 176.600 0.072 0.000 1.048 339 K CA 1.172 57.416 56.287 -0.072 0.000 0.966 339 K CB 0.053 32.566 32.500 0.021 0.000 0.754 339 K HN 0.364 nan 8.250 nan 0.000 0.466 340 F N -1.973 117.959 119.950 -0.030 0.000 2.711 340 F HA 0.663 5.319 4.527 0.215 0.000 0.313 340 F C -1.554 174.242 175.800 -0.007 0.000 1.141 340 F CA -1.855 56.133 58.000 -0.021 0.000 0.941 340 F CB 0.837 39.769 39.000 -0.113 0.000 1.349 340 F HN -0.308 nan 8.300 nan 0.000 0.464 341 A N 1.239 124.240 122.820 0.301 0.000 2.330 341 A HA 0.779 5.226 4.320 0.211 0.000 0.327 341 A C -0.502 177.220 177.584 0.230 0.000 1.155 341 A CA -0.688 51.484 52.037 0.225 0.000 0.803 341 A CB 1.137 20.226 19.000 0.149 0.000 1.208 341 A HN 0.962 nan 8.150 nan 0.000 0.477 342 L N 0.458 121.800 121.223 0.198 0.000 2.500 342 L HA 0.098 4.564 4.340 0.211 0.000 0.219 342 L C 1.177 178.077 176.870 0.050 0.000 1.057 342 L CA 0.110 54.961 54.840 0.020 0.000 0.854 342 L CB -0.135 41.767 42.059 -0.261 0.000 1.078 342 L HN 0.650 nan 8.230 nan 0.000 0.480 343 D N 1.109 121.561 120.400 0.086 0.000 2.172 343 D HA -0.173 4.594 4.640 0.211 0.000 0.196 343 D C -0.679 175.652 176.300 0.051 0.000 0.999 343 D CA 1.538 55.574 54.000 0.060 0.000 0.856 343 D CB -1.282 39.554 40.800 0.060 0.000 0.934 343 D HN 0.263 nan 8.370 nan 0.000 0.453 344 P HA -0.036 nan 4.420 nan 0.000 0.225 344 P C 1.370 178.708 177.300 0.064 0.000 1.148 344 P CA 0.681 63.819 63.100 0.064 0.000 0.779 344 P CB -0.039 31.710 31.700 0.081 0.000 0.780 345 L N -1.890 119.376 121.223 0.071 0.000 2.509 345 L HA 0.122 4.589 4.340 0.211 0.000 0.222 345 L C 0.988 177.891 176.870 0.054 0.000 1.123 345 L CA 0.148 55.031 54.840 0.072 0.000 0.856 345 L CB -0.254 41.859 42.059 0.091 0.000 0.985 345 L HN -0.096 nan 8.230 nan 0.000 0.456 346 I N 0.384 120.977 120.570 0.038 0.000 2.307 346 I HA 0.070 4.367 4.170 0.211 0.000 0.289 346 I C 1.129 177.250 176.117 0.006 0.000 1.021 346 I CA -0.051 61.265 61.300 0.027 0.000 1.224 346 I CB 1.571 39.580 38.000 0.015 0.000 1.376 346 I HN 0.047 nan 8.210 nan 0.000 0.470 347 T N 0.345 114.911 114.554 0.020 0.000 2.990 347 T HA 0.235 4.711 4.350 0.211 0.000 0.250 347 T C 0.312 174.797 174.700 -0.359 0.000 1.041 347 T CA 0.191 62.233 62.100 -0.098 0.000 1.010 347 T CB 0.002 68.877 68.868 0.012 0.000 1.003 347 T HN 0.518 nan 8.240 nan 0.000 0.499 348 H N -0.418 118.642 119.070 -0.016 0.000 2.954 348 H HA 0.697 5.379 4.556 0.211 0.000 0.361 348 H C -1.610 173.702 175.328 -0.027 0.000 1.122 348 H CA -0.724 55.310 56.048 -0.023 0.000 1.217 348 H CB 2.311 32.054 29.762 -0.033 0.000 1.776 348 H HN 0.028 nan 8.280 nan 0.000 0.533 349 V N 4.491 124.451 119.914 0.078 0.000 2.525 349 V HA 0.433 4.679 4.120 0.211 0.000 0.299 349 V C -0.669 175.438 176.094 0.021 0.000 1.034 349 V CA -0.541 61.778 62.300 0.033 0.000 0.863 349 V CB 1.474 33.304 31.823 0.012 0.000 0.999 349 V HN 0.510 nan 8.190 nan 0.000 0.423 350 L N 5.723 126.942 121.223 -0.007 0.000 2.350 350 L HA 0.657 5.124 4.340 0.211 0.000 0.260 350 L C -2.602 174.232 176.870 -0.059 0.000 1.015 350 L CA -2.150 52.672 54.840 -0.031 0.000 0.821 350 L CB 3.219 45.248 42.059 -0.050 0.000 1.370 350 L HN 0.383 nan 8.230 nan 0.000 0.416 351 P HA 0.033 nan 4.420 nan 0.000 0.272 351 P C 0.368 177.598 177.300 -0.116 0.000 1.223 351 P CA -0.266 62.794 63.100 -0.067 0.000 0.784 351 P CB 0.491 32.165 31.700 -0.042 0.000 0.923 352 F N 2.261 122.008 119.950 -0.338 0.000 2.192 352 F HA -0.213 4.441 4.527 0.211 0.000 0.301 352 F C 1.544 177.177 175.800 -0.278 0.000 1.079 352 F CA 1.844 59.566 58.000 -0.463 0.000 1.303 352 F CB -0.472 38.066 39.000 -0.771 0.000 1.024 352 F HN 0.276 nan 8.300 nan 0.000 0.494 353 E N 0.234 120.251 120.200 -0.305 0.000 2.338 353 E HA -0.116 4.360 4.350 0.211 0.000 0.197 353 E C 1.281 177.702 176.600 -0.299 0.000 1.007 353 E CA 0.905 57.113 56.400 -0.319 0.000 0.849 353 E CB -0.253 29.379 29.700 -0.114 0.000 0.774 353 E HN 0.371 nan 8.360 nan 0.000 0.506 354 K N 0.363 120.610 120.400 -0.254 0.000 2.596 354 K HA 0.188 4.635 4.320 0.211 0.000 0.211 354 K C 1.306 177.773 176.600 -0.221 0.000 1.046 354 K CA -0.157 56.017 56.287 -0.189 0.000 1.202 354 K CB 0.084 32.513 32.500 -0.119 0.000 0.925 354 K HN 0.162 nan 8.250 nan 0.000 0.486 355 I N 0.969 121.316 120.570 -0.371 0.000 2.208 355 I HA -0.372 3.925 4.170 0.211 0.000 0.245 355 I C 1.519 177.593 176.117 -0.073 0.000 1.097 355 I CA 1.527 62.617 61.300 -0.350 0.000 1.363 355 I CB 0.112 37.673 38.000 -0.731 0.000 1.051 355 I HN 0.327 nan 8.210 nan 0.000 0.413 356 N N 0.833 119.489 118.700 -0.074 0.000 2.120 356 N HA -0.226 4.641 4.740 0.211 0.000 0.188 356 N C 1.721 177.271 175.510 0.067 0.000 1.024 356 N CA 1.626 54.705 53.050 0.049 0.000 0.852 356 N CB -0.308 38.181 38.487 0.003 0.000 1.003 356 N HN 0.468 nan 8.380 nan 0.000 0.424 357 E N 0.188 120.383 120.200 -0.008 0.000 2.110 357 E HA -0.062 4.415 4.350 0.211 0.000 0.193 357 E C 2.064 178.644 176.600 -0.032 0.000 0.988 357 E CA 1.113 57.499 56.400 -0.023 0.000 0.804 357 E CB -0.639 29.030 29.700 -0.052 0.000 0.745 357 E HN 0.408 nan 8.360 nan 0.000 0.458 358 G N -0.190 108.585 108.800 -0.042 0.000 2.440 358 G HA2 -0.263 3.824 3.960 0.211 0.000 0.218 358 G HA3 -0.263 3.824 3.960 0.211 0.000 0.218 358 G C 1.219 176.054 174.900 -0.108 0.000 1.154 358 G CA 0.578 45.614 45.100 -0.107 0.000 0.767 358 G HN 0.180 nan 8.290 nan 0.000 0.552 359 F N 1.228 121.136 119.950 -0.069 0.000 2.234 359 F HA 0.057 4.711 4.527 0.211 0.000 0.299 359 F C 2.307 178.095 175.800 -0.020 0.000 1.087 359 F CA 1.167 59.165 58.000 -0.003 0.000 1.340 359 F CB 0.048 39.102 39.000 0.090 0.000 1.031 359 F HN 0.064 nan 8.300 nan 0.000 0.500 360 D N -0.039 120.427 120.400 0.112 0.000 2.183 360 D HA -0.091 4.675 4.640 0.211 0.000 0.203 360 D C 2.396 178.679 176.300 -0.028 0.000 0.969 360 D CA 0.923 54.946 54.000 0.038 0.000 0.842 360 D CB -0.354 40.455 40.800 0.016 0.000 0.957 360 D HN 0.231 nan 8.370 nan 0.000 0.484 361 L N 0.098 121.265 121.223 -0.094 0.000 2.141 361 L HA -0.123 4.344 4.340 0.211 0.000 0.209 361 L C 2.262 179.057 176.870 -0.125 0.000 1.094 361 L CA 0.409 55.148 54.840 -0.168 0.000 0.763 361 L CB -0.197 41.649 42.059 -0.355 0.000 0.908 361 L HN 0.080 nan 8.230 nan 0.000 0.437 362 L N -0.218 120.937 121.223 -0.114 0.000 2.072 362 L HA -0.115 4.352 4.340 0.211 0.000 0.205 362 L C 2.639 179.493 176.870 -0.027 0.000 1.079 362 L CA 1.580 56.368 54.840 -0.088 0.000 0.752 362 L CB -0.363 41.607 42.059 -0.148 0.000 0.906 362 L HN 0.040 nan 8.230 nan 0.000 0.436 363 R N -0.551 119.951 120.500 0.004 0.000 2.148 363 R HA -0.060 4.407 4.340 0.211 0.000 0.227 363 R C 2.256 178.563 176.300 0.011 0.000 1.103 363 R CA 1.264 57.381 56.100 0.028 0.000 0.983 363 R CB -0.446 29.887 30.300 0.054 0.000 0.874 363 R HN 0.631 nan 8.270 nan 0.000 0.451 364 S N -0.998 114.699 115.700 -0.005 0.000 2.527 364 S HA 0.099 4.696 4.470 0.211 0.000 0.222 364 S C 1.497 176.091 174.600 -0.010 0.000 0.985 364 S CA 0.455 58.651 58.200 -0.008 0.000 0.921 364 S CB 0.605 63.795 63.200 -0.017 0.000 0.772 364 S HN 0.487 nan 8.310 nan 0.000 0.529 365 G N 1.375 110.168 108.800 -0.012 0.000 2.176 365 G HA2 -0.346 3.741 3.960 0.211 0.000 0.253 365 G HA3 -0.346 3.741 3.960 0.211 0.000 0.253 365 G C 0.575 175.471 174.900 -0.006 0.000 0.979 365 G CA 0.560 45.656 45.100 -0.008 0.000 0.641 365 G HN 0.632 nan 8.290 nan 0.000 0.530 366 E N 0.774 120.964 120.200 -0.017 0.000 2.107 366 E HA 0.105 4.581 4.350 0.211 0.000 0.191 366 E C 1.613 178.248 176.600 0.058 0.000 0.982 366 E CA 1.282 57.686 56.400 0.006 0.000 0.809 366 E CB -0.057 29.631 29.700 -0.020 0.000 0.756 366 E HN 0.779 nan 8.360 nan 0.000 0.459 367 S N -0.651 115.043 115.700 -0.009 0.000 2.651 367 S HA 0.309 4.906 4.470 0.211 0.000 0.291 367 S C 0.920 175.556 174.600 0.060 0.000 1.141 367 S CA -1.073 57.169 58.200 0.070 0.000 1.027 367 S CB 1.508 64.658 63.200 -0.085 0.000 1.043 367 S HN 0.111 nan 8.310 nan 0.000 0.530 368 I N 0.273 120.900 120.570 0.096 0.000 3.284 368 I HA 0.292 4.589 4.170 0.211 0.000 0.231 368 I C 0.873 177.018 176.117 0.047 0.000 1.041 368 I CA 0.802 62.139 61.300 0.063 0.000 1.478 368 I CB -0.613 37.428 38.000 0.068 0.000 1.340 368 I HN 0.544 nan 8.210 nan 0.000 0.449 369 R N 0.910 121.446 120.500 0.061 0.000 2.494 369 R HA 0.452 4.919 4.340 0.211 0.000 0.305 369 R C -0.963 175.367 176.300 0.050 0.000 0.959 369 R CA -0.296 55.825 56.100 0.035 0.000 0.864 369 R CB 1.609 31.933 30.300 0.039 0.000 1.159 369 R HN 0.150 nan 8.270 nan 0.000 0.446 370 T N 4.161 118.715 114.554 0.000 0.000 2.795 370 T HA 0.471 4.948 4.350 0.211 0.000 0.282 370 T C 0.306 174.999 174.700 -0.011 0.000 0.980 370 T CA -0.462 61.644 62.100 0.010 0.000 1.012 370 T CB 0.857 69.678 68.868 -0.077 0.000 0.936 370 T HN 0.192 nan 8.240 nan 0.000 0.457 371 I N 4.156 124.731 120.570 0.009 0.000 2.359 371 I HA 0.384 4.681 4.170 0.211 0.000 0.294 371 I C 0.031 176.137 176.117 -0.018 0.000 0.987 371 I CA -0.823 60.480 61.300 0.006 0.000 1.225 371 I CB 1.264 39.273 38.000 0.015 0.000 1.366 371 I HN 0.470 nan 8.210 nan 0.000 0.466 372 L N 5.684 126.887 121.223 -0.033 0.000 2.295 372 L HA 0.457 4.924 4.340 0.211 0.000 0.285 372 L C 0.371 177.151 176.870 -0.150 0.000 1.035 372 L CA -0.507 54.270 54.840 -0.105 0.000 0.806 372 L CB 1.700 43.684 42.059 -0.125 0.000 1.214 372 L HN 0.654 nan 8.230 nan 0.000 0.426 373 T N -1.011 113.445 114.554 -0.163 0.000 2.823 373 T HA 0.611 5.087 4.350 0.211 0.000 0.279 373 T C -0.245 174.324 174.700 -0.218 0.000 0.998 373 T CA -0.607 61.424 62.100 -0.114 0.000 0.994 373 T CB 1.199 70.059 68.868 -0.014 0.000 0.960 373 T HN 0.092 nan 8.240 nan 0.000 0.448 374 F N 0.000 119.946 119.950 -0.006 0.000 2.286 374 F HA 0.000 4.653 4.527 0.211 0.000 0.279 374 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 374 F CB 0.000 38.894 39.000 -0.177 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574