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 1mg0_1_C DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA 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 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 T N 1.016 115.550 114.554 -0.034 0.000 3.081 2 T HA 0.631 4.981 4.350 0.000 0.000 0.250 2 T C 0.851 175.515 174.700 -0.059 0.000 1.100 2 T CA 0.520 62.583 62.100 -0.063 0.000 1.038 2 T CB -0.034 68.766 68.868 -0.112 0.000 0.962 2 T HN 0.996 nan 8.240 nan 0.000 0.516 3 A N 0.923 123.721 122.820 -0.038 0.000 2.546 3 A HA 0.515 4.835 4.320 0.000 0.000 0.243 3 A C 1.756 179.319 177.584 -0.036 0.000 1.063 3 A CA 0.275 52.292 52.037 -0.034 0.000 0.757 3 A CB -1.081 17.905 19.000 -0.022 0.000 0.991 3 A HN 1.377 nan 8.150 nan 0.000 0.503 4 G N 1.898 110.674 108.800 -0.039 0.000 2.205 4 G HA2 -0.238 3.722 3.960 0.000 0.000 0.261 4 G HA3 -0.238 3.722 3.960 0.000 0.000 0.261 4 G C 0.285 175.161 174.900 -0.040 0.000 0.980 4 G CA 0.869 45.947 45.100 -0.037 0.000 0.632 4 G HN 0.848 nan 8.290 nan 0.000 0.533 5 K N 0.174 120.545 120.400 -0.049 0.000 2.156 5 K HA 0.619 4.939 4.320 0.000 0.000 0.250 5 K C 0.392 176.952 176.600 -0.066 0.000 0.955 5 K CA -0.929 55.327 56.287 -0.052 0.000 0.855 5 K CB 2.603 35.071 32.500 -0.052 0.000 1.101 5 K HN 0.008 nan 8.250 nan 0.000 0.434 6 V N 3.705 123.587 119.914 -0.054 0.000 2.599 6 V HA 0.008 4.128 4.120 0.000 0.000 0.300 6 V C 0.427 176.471 176.094 -0.083 0.000 1.034 6 V CA 0.343 62.609 62.300 -0.056 0.000 1.115 6 V CB -0.047 31.759 31.823 -0.030 0.000 0.934 6 V HN 0.554 nan 8.190 nan 0.000 0.485 7 I N 5.731 126.229 120.570 -0.119 0.000 2.392 7 I HA 0.362 4.533 4.170 0.000 0.000 0.295 7 I C 0.276 176.343 176.117 -0.084 0.000 0.985 7 I CA -0.530 60.662 61.300 -0.181 0.000 1.221 7 I CB 1.277 39.023 38.000 -0.424 0.000 1.366 7 I HN 0.537 nan 8.210 nan 0.000 0.467 8 K N 6.062 126.432 120.400 -0.050 0.000 2.240 8 K HA 0.563 4.883 4.320 0.000 0.000 0.271 8 K C -0.799 175.832 176.600 0.051 0.000 1.018 8 K CA -0.487 55.812 56.287 0.019 0.000 0.874 8 K CB 1.429 33.946 32.500 0.028 0.000 1.098 8 K HN 0.779 nan 8.250 nan 0.000 0.458 9 C N 0.114 119.482 119.300 0.113 0.000 3.336 9 C HA 0.558 5.018 4.460 0.000 0.000 0.339 9 C C -1.455 173.651 174.990 0.193 0.000 1.468 9 C CA -1.334 57.792 59.018 0.180 0.000 1.287 9 C CB 1.262 29.180 27.740 0.295 0.000 1.682 9 C HN 0.519 nan 8.230 nan 0.000 0.451 10 K N 1.103 121.645 120.400 0.237 0.000 2.118 10 K HA 0.836 5.156 4.320 0.000 0.000 0.267 10 K C -0.093 176.712 176.600 0.342 0.000 0.991 10 K CA 0.211 56.663 56.287 0.276 0.000 0.916 10 K CB 1.431 34.124 32.500 0.323 0.000 1.041 10 K HN 1.299 nan 8.250 nan 0.000 0.455 11 A N 0.392 123.403 122.820 0.318 0.000 2.572 11 A HA 0.694 5.014 4.320 0.000 0.000 0.295 11 A C -1.368 176.391 177.584 0.291 0.000 1.072 11 A CA -0.728 51.513 52.037 0.339 0.000 0.691 11 A CB 1.619 20.656 19.000 0.062 0.000 1.291 11 A HN 0.582 nan 8.150 nan 0.000 0.404 12 A N 1.188 124.222 122.820 0.356 0.000 2.391 12 A HA 0.573 4.893 4.320 0.000 0.000 0.316 12 A C -0.306 177.375 177.584 0.161 0.000 1.381 12 A CA -0.258 51.867 52.037 0.147 0.000 0.998 12 A CB -0.431 18.534 19.000 -0.060 0.000 1.147 12 A HN 1.152 nan 8.150 nan 0.000 0.545 13 V N 3.579 123.511 119.914 0.030 0.000 2.465 13 V HA 0.273 4.393 4.120 0.000 0.000 0.279 13 V C -0.078 175.895 176.094 -0.202 0.000 1.045 13 V CA -0.438 61.731 62.300 -0.218 0.000 0.938 13 V CB 1.331 32.811 31.823 -0.572 0.000 0.986 13 V HN 0.757 nan 8.190 nan 0.000 0.467 14 L N 4.683 125.758 121.223 -0.246 0.000 2.264 14 L HA 0.420 4.760 4.340 0.000 0.000 0.287 14 L C 0.028 176.743 176.870 -0.258 0.000 1.039 14 L CA 0.265 54.934 54.840 -0.286 0.000 0.829 14 L CB 0.822 42.681 42.059 -0.335 0.000 1.211 14 L HN 0.730 nan 8.230 nan 0.000 0.427 15 W N 2.442 123.687 121.300 -0.090 0.000 2.523 15 W HA 0.147 4.808 4.660 0.000 0.000 0.278 15 W C 0.323 176.808 176.519 -0.057 0.000 1.236 15 W CA -0.081 57.234 57.345 -0.049 0.000 1.306 15 W CB 0.306 29.742 29.460 -0.040 0.000 1.101 15 W HN 0.411 nan 8.180 nan 0.000 0.577 16 E N -0.401 119.867 120.200 0.113 0.000 2.413 16 E HA 0.182 4.533 4.350 0.000 0.000 0.277 16 E C -0.925 175.641 176.600 -0.055 0.000 0.958 16 E CA -1.104 55.315 56.400 0.031 0.000 0.779 16 E CB 1.188 30.910 29.700 0.036 0.000 1.278 16 E HN -0.007 nan 8.360 nan 0.000 0.456 17 E N 1.304 121.472 120.200 -0.055 0.000 2.418 17 E HA 0.039 4.390 4.350 0.000 0.000 0.261 17 E C -0.645 175.903 176.600 -0.086 0.000 1.070 17 E CA -0.392 55.959 56.400 -0.081 0.000 0.931 17 E CB 0.392 30.063 29.700 -0.049 0.000 0.954 17 E HN 0.520 nan 8.360 nan 0.000 0.439 18 K N 0.436 120.773 120.400 -0.105 0.000 3.117 18 K HA -0.156 4.164 4.320 0.000 0.000 0.269 18 K C -0.882 175.657 176.600 -0.101 0.000 1.098 18 K CA 0.801 57.036 56.287 -0.087 0.000 0.785 18 K CB -0.899 31.573 32.500 -0.047 0.000 1.242 18 K HN 0.470 nan 8.250 nan 0.000 0.491 19 K N -0.324 119.981 120.400 -0.158 0.000 2.435 19 K HA 0.461 4.781 4.320 0.000 0.000 0.251 19 K C -2.671 173.783 176.600 -0.243 0.000 0.954 19 K CA -2.252 53.946 56.287 -0.147 0.000 0.820 19 K CB 1.494 33.933 32.500 -0.101 0.000 1.292 19 K HN -0.253 nan 8.250 nan 0.000 0.436 20 P HA 0.110 nan 4.420 nan 0.000 0.269 20 P C -0.414 176.733 177.300 -0.253 0.000 1.215 20 P CA -0.060 62.931 63.100 -0.182 0.000 0.780 20 P CB 0.197 31.857 31.700 -0.067 0.000 0.898 21 F N 0.021 119.852 119.950 -0.199 0.000 2.563 21 F HA 0.115 4.642 4.527 0.000 0.000 0.363 21 F C 1.503 177.245 175.800 -0.096 0.000 1.123 21 F CA 0.630 58.522 58.000 -0.180 0.000 1.307 21 F CB 0.181 39.010 39.000 -0.285 0.000 1.115 21 F HN 0.103 nan 8.300 nan 0.000 0.592 22 S N 4.604 120.388 115.700 0.139 0.000 2.422 22 S HA 0.462 4.932 4.470 0.000 0.000 0.308 22 S C -0.431 174.235 174.600 0.111 0.000 1.097 22 S CA -0.940 57.349 58.200 0.148 0.000 1.099 22 S CB -0.094 63.288 63.200 0.304 0.000 0.976 22 S HN 0.382 nan 8.310 nan 0.000 0.471 23 I N 5.524 126.117 120.570 0.039 0.000 2.421 23 I HA 0.293 4.463 4.170 0.000 0.000 0.291 23 I C 0.560 176.728 176.117 0.085 0.000 1.089 23 I CA 0.302 61.608 61.300 0.011 0.000 1.354 23 I CB -0.140 37.813 38.000 -0.078 0.000 1.413 23 I HN 0.659 nan 8.210 nan 0.000 0.513 24 E N 4.899 125.172 120.200 0.123 0.000 2.336 24 E HA 0.282 4.632 4.350 0.000 0.000 0.267 24 E C -0.693 175.991 176.600 0.141 0.000 0.906 24 E CA -0.866 55.623 56.400 0.150 0.000 0.781 24 E CB 2.542 32.367 29.700 0.208 0.000 1.261 24 E HN 0.486 nan 8.360 nan 0.000 0.436 25 E N 1.725 122.004 120.200 0.132 0.000 2.324 25 E HA 0.238 4.588 4.350 0.000 0.000 0.271 25 E C -0.487 176.189 176.600 0.127 0.000 1.028 25 E CA -0.431 56.044 56.400 0.125 0.000 0.890 25 E CB 0.775 30.537 29.700 0.104 0.000 1.004 25 E HN 0.323 nan 8.360 nan 0.000 0.431 26 V N 1.039 121.029 119.914 0.127 0.000 3.046 26 V HA 0.549 4.669 4.120 0.000 0.000 0.316 26 V C -0.562 175.611 176.094 0.132 0.000 1.104 26 V CA -0.965 61.412 62.300 0.129 0.000 1.006 26 V CB 1.822 33.716 31.823 0.119 0.000 1.058 26 V HN 0.700 nan 8.190 nan 0.000 0.440 27 E N 1.275 121.554 120.200 0.132 0.000 2.156 27 E HA 0.599 4.949 4.350 0.000 0.000 0.279 27 E C -1.329 175.348 176.600 0.129 0.000 0.965 27 E CA -0.681 55.779 56.400 0.100 0.000 0.789 27 E CB 2.174 31.915 29.700 0.068 0.000 1.098 27 E HN 0.628 nan 8.360 nan 0.000 0.397 28 V N 2.845 122.806 119.914 0.079 0.000 2.334 28 V HA 0.360 4.480 4.120 0.000 0.000 0.281 28 V C 0.373 176.434 176.094 -0.054 0.000 1.016 28 V CA -0.824 61.490 62.300 0.024 0.000 0.832 28 V CB 1.033 32.901 31.823 0.075 0.000 0.999 28 V HN 0.800 nan 8.190 nan 0.000 0.439 29 A N 8.556 131.327 122.820 -0.082 0.000 2.466 29 A HA 0.523 4.843 4.320 0.000 0.000 0.238 29 A C -1.897 175.640 177.584 -0.078 0.000 1.074 29 A CA -0.779 51.215 52.037 -0.070 0.000 0.774 29 A CB -0.222 18.738 19.000 -0.067 0.000 1.015 29 A HN 0.654 nan 8.150 nan 0.000 0.498 30 P HA 0.196 nan 4.420 nan 0.000 0.272 30 P C -2.691 174.575 177.300 -0.057 0.000 1.230 30 P CA -1.179 61.886 63.100 -0.059 0.000 0.788 30 P CB -0.338 31.331 31.700 -0.051 0.000 0.949 31 P HA 0.135 nan 4.420 nan 0.000 0.271 31 P C -0.001 177.270 177.300 -0.049 0.000 1.216 31 P CA 0.305 63.376 63.100 -0.048 0.000 0.771 31 P CB 0.855 32.532 31.700 -0.038 0.000 0.864 32 K N 1.480 121.851 120.400 -0.048 0.000 2.488 32 K HA 0.511 4.831 4.320 0.000 0.000 0.255 32 K C 0.479 177.046 176.600 -0.054 0.000 1.036 32 K CA -0.790 55.470 56.287 -0.045 0.000 0.990 32 K CB 0.242 32.721 32.500 -0.036 0.000 1.304 32 K HN 0.481 nan 8.250 nan 0.000 0.505 33 A N 0.923 123.709 122.820 -0.056 0.000 2.567 33 A HA -0.020 4.300 4.320 0.000 0.000 0.240 33 A C -0.472 177.082 177.584 -0.050 0.000 1.053 33 A CA 0.507 52.476 52.037 -0.113 0.000 0.755 33 A CB -0.903 18.065 19.000 -0.053 0.000 0.978 33 A HN 0.903 nan 8.150 nan 0.000 0.507 34 H N -0.468 118.586 119.070 -0.028 0.000 2.861 34 H HA -0.162 4.394 4.556 0.000 0.000 0.289 34 H C -0.021 175.287 175.328 -0.034 0.000 1.176 34 H CA 1.560 57.590 56.048 -0.029 0.000 1.146 34 H CB -1.558 28.186 29.762 -0.030 0.000 1.330 34 H HN 0.868 nan 8.280 nan 0.000 0.379 35 E N -0.268 119.941 120.200 0.014 0.000 2.320 35 E HA 0.700 5.051 4.350 0.000 0.000 0.264 35 E C -0.572 176.020 176.600 -0.013 0.000 0.923 35 E CA -1.151 55.247 56.400 -0.002 0.000 0.796 35 E CB 3.092 32.777 29.700 -0.024 0.000 1.262 35 E HN -0.012 nan 8.360 nan 0.000 0.428 36 V N 1.487 121.397 119.914 -0.008 0.000 2.623 36 V HA 0.384 4.504 4.120 0.000 0.000 0.304 36 V C -0.652 175.445 176.094 0.005 0.000 1.054 36 V CA -0.781 61.518 62.300 -0.002 0.000 0.882 36 V CB 1.802 33.627 31.823 0.003 0.000 1.002 36 V HN 0.539 nan 8.190 nan 0.000 0.424 37 R N 4.352 124.859 120.500 0.013 0.000 2.294 37 R HA 0.753 5.093 4.340 0.000 0.000 0.319 37 R C -1.268 175.071 176.300 0.065 0.000 0.984 37 R CA -0.380 55.744 56.100 0.041 0.000 0.861 37 R CB 0.980 31.303 30.300 0.038 0.000 1.104 37 R HN 0.723 nan 8.270 nan 0.000 0.451 38 I N 3.737 124.345 120.570 0.064 0.000 2.433 38 I HA 0.275 4.445 4.170 0.000 0.000 0.292 38 I C -0.191 175.870 176.117 -0.094 0.000 1.001 38 I CA -0.829 60.469 61.300 -0.003 0.000 1.119 38 I CB 2.001 39.977 38.000 -0.040 0.000 1.289 38 I HN 0.445 nan 8.210 nan 0.000 0.438 39 K N 6.439 126.716 120.400 -0.205 0.000 2.316 39 K HA 0.331 4.651 4.320 0.000 0.000 0.289 39 K C -0.466 175.827 176.600 -0.513 0.000 1.070 39 K CA -0.655 55.269 56.287 -0.605 0.000 0.928 39 K CB 0.755 32.978 32.500 -0.462 0.000 1.039 39 K HN 0.469 nan 8.250 nan 0.000 0.480 40 M N 4.219 123.379 119.600 -0.734 0.000 2.238 40 M HA 0.009 4.489 4.480 0.000 0.000 0.347 40 M C 0.182 176.099 176.300 -0.639 0.000 1.173 40 M CA 0.347 55.182 55.300 -0.775 0.000 1.147 40 M CB 1.422 33.233 32.600 -1.315 0.000 1.547 40 M HN 0.521 nan 8.290 nan 0.000 0.455 41 V N 2.271 122.046 119.914 -0.232 0.000 3.219 41 V HA 0.564 4.684 4.120 0.000 0.000 0.240 41 V C 0.112 176.379 176.094 0.290 0.000 1.222 41 V CA 0.638 62.961 62.300 0.039 0.000 1.181 41 V CB 0.307 32.128 31.823 -0.003 0.000 0.941 41 V HN 0.891 nan 8.190 nan 0.000 0.471 42 A N -0.820 122.148 122.820 0.247 0.000 2.574 42 A HA 0.754 5.075 4.320 0.000 0.000 0.297 42 A C -0.741 177.004 177.584 0.269 0.000 1.062 42 A CA -0.126 52.066 52.037 0.257 0.000 0.686 42 A CB 2.111 21.178 19.000 0.111 0.000 1.285 42 A HN 0.032 nan 8.150 nan 0.000 0.403 43 T N 0.497 115.207 114.554 0.260 0.000 3.032 43 T HA 0.623 4.973 4.350 0.000 0.000 0.312 43 T C 0.126 174.919 174.700 0.155 0.000 1.078 43 T CA 0.364 62.604 62.100 0.233 0.000 1.028 43 T CB 1.056 70.165 68.868 0.402 0.000 1.091 43 T HN 1.676 nan 8.240 nan 0.000 0.457 44 G N 2.982 111.838 108.800 0.093 0.000 2.476 44 G HA2 0.630 4.590 3.960 0.000 0.000 0.286 44 G HA3 0.630 4.590 3.960 0.000 0.000 0.286 44 G C -0.421 174.512 174.900 0.056 0.000 1.177 44 G CA -0.703 44.421 45.100 0.039 0.000 0.870 44 G HN 0.832 nan 8.290 nan 0.000 0.528 45 I N 0.880 121.418 120.570 -0.054 0.000 2.291 45 I HA 0.187 4.357 4.170 0.000 0.000 0.290 45 I C 0.323 176.348 176.117 -0.153 0.000 1.050 45 I CA -0.376 60.825 61.300 -0.166 0.000 1.245 45 I CB 0.926 38.594 38.000 -0.555 0.000 1.405 45 I HN 0.345 nan 8.210 nan 0.000 0.478 46 C N 6.366 125.638 119.300 -0.046 0.000 2.370 46 C HA 0.352 4.812 4.460 0.000 0.000 0.354 46 C C 2.055 177.059 174.990 0.023 0.000 1.218 46 C CA -0.629 58.391 59.018 0.004 0.000 2.154 46 C CB 1.140 28.913 27.740 0.055 0.000 2.391 46 C HN 0.952 nan 8.230 nan 0.000 0.540 47 R N 2.514 122.992 120.500 -0.036 0.000 2.154 47 R HA -0.093 4.247 4.340 0.000 0.000 0.248 47 R C 2.130 178.247 176.300 -0.305 0.000 1.155 47 R CA 2.520 58.532 56.100 -0.148 0.000 0.979 47 R CB -0.664 29.538 30.300 -0.163 0.000 0.869 47 R HN 0.853 nan 8.270 nan 0.000 0.452 48 S N 0.676 116.311 115.700 -0.108 0.000 2.383 48 S HA -0.127 4.343 4.470 0.000 0.000 0.229 48 S C 1.232 175.934 174.600 0.171 0.000 1.030 48 S CA 1.401 59.603 58.200 0.003 0.000 1.002 48 S CB -0.322 62.901 63.200 0.039 0.000 0.829 48 S HN 0.458 nan 8.310 nan 0.000 0.467 49 D N 1.148 121.744 120.400 0.327 0.000 2.123 49 D HA -0.146 4.495 4.640 0.000 0.000 0.196 49 D C 1.625 178.180 176.300 0.426 0.000 0.992 49 D CA 1.294 55.534 54.000 0.399 0.000 0.833 49 D CB -0.413 40.800 40.800 0.689 0.000 0.954 49 D HN 0.399 nan 8.370 nan 0.000 0.455 50 D N -0.204 120.472 120.400 0.460 0.000 2.178 50 D HA -0.162 4.478 4.640 0.000 0.000 0.202 50 D C 1.841 178.280 176.300 0.230 0.000 0.974 50 D CA 0.901 55.144 54.000 0.405 0.000 0.841 50 D CB 0.070 41.079 40.800 0.348 0.000 0.953 50 D HN 0.122 nan 8.370 nan 0.000 0.478 51 H N -0.538 118.628 119.070 0.159 0.000 2.422 51 H HA -0.060 4.496 4.556 0.000 0.000 0.298 51 H C 2.239 177.588 175.328 0.034 0.000 1.098 51 H CA 0.976 57.076 56.048 0.088 0.000 1.315 51 H CB -0.488 29.327 29.762 0.089 0.000 1.382 51 H HN 0.139 nan 8.280 nan 0.000 0.523 52 V N 0.124 120.109 119.914 0.118 0.000 2.358 52 V HA -0.183 3.937 4.120 0.000 0.000 0.246 52 V C 2.675 178.734 176.094 -0.059 0.000 1.047 52 V CA 1.263 63.544 62.300 -0.031 0.000 1.035 52 V CB -0.640 31.044 31.823 -0.232 0.000 0.658 52 V HN 0.203 nan 8.190 nan 0.000 0.452 53 V N 1.120 120.995 119.914 -0.066 0.000 2.295 53 V HA -0.209 3.912 4.120 0.000 0.000 0.246 53 V C 2.587 178.644 176.094 -0.061 0.000 1.049 53 V CA 2.289 64.500 62.300 -0.148 0.000 1.024 53 V CB -0.873 30.822 31.823 -0.214 0.000 0.648 53 V HN 0.751 nan 8.190 nan 0.000 0.447 54 S N -0.170 115.544 115.700 0.023 0.000 2.522 54 S HA 0.187 4.657 4.470 0.000 0.000 0.227 54 S C 1.741 176.353 174.600 0.020 0.000 0.986 54 S CA 0.900 59.123 58.200 0.038 0.000 0.929 54 S CB 0.339 63.599 63.200 0.100 0.000 0.769 54 S HN 1.206 nan 8.310 nan 0.000 0.529 55 G N 0.247 109.055 108.800 0.013 0.000 2.176 55 G HA2 -0.310 3.651 3.960 0.000 0.000 0.253 55 G HA3 -0.310 3.651 3.960 0.000 0.000 0.253 55 G C 0.817 175.716 174.900 -0.002 0.000 0.979 55 G CA 0.598 45.698 45.100 0.001 0.000 0.641 55 G HN 0.482 nan 8.290 nan 0.000 0.530 56 T N -0.474 114.080 114.554 0.000 0.000 2.746 56 T HA 0.062 4.412 4.350 0.000 0.000 0.267 56 T C 0.891 175.550 174.700 -0.068 0.000 1.039 56 T CA 1.577 63.629 62.100 -0.079 0.000 1.142 56 T CB -0.002 68.737 68.868 -0.215 0.000 0.866 56 T HN 0.410 nan 8.240 nan 0.000 0.444 57 L N 2.004 123.237 121.223 0.017 0.000 2.287 57 L HA 0.504 4.844 4.340 0.000 0.000 0.287 57 L C -0.912 175.989 176.870 0.052 0.000 1.022 57 L CA -0.633 54.242 54.840 0.057 0.000 0.814 57 L CB 1.456 43.609 42.059 0.155 0.000 1.217 57 L HN -0.151 nan 8.230 nan 0.000 0.420 58 V N 4.436 124.375 119.914 0.042 0.000 2.407 58 V HA 0.665 4.786 4.120 0.000 0.000 0.278 58 V C 0.210 176.334 176.094 0.050 0.000 1.037 58 V CA -0.205 62.113 62.300 0.029 0.000 0.900 58 V CB 1.272 33.103 31.823 0.013 0.000 0.983 58 V HN 0.882 nan 8.190 nan 0.000 0.459 59 T N 5.944 120.518 114.554 0.033 0.000 2.942 59 T HA 0.492 4.842 4.350 0.000 0.000 0.327 59 T C -2.986 171.683 174.700 -0.052 0.000 1.360 59 T CA -1.172 60.951 62.100 0.039 0.000 1.055 59 T CB 2.180 71.155 68.868 0.178 0.000 1.261 59 T HN 0.424 nan 8.240 nan 0.000 0.485 60 P HA 0.363 nan 4.420 nan 0.000 0.265 60 P C -0.882 176.261 177.300 -0.262 0.000 1.193 60 P CA -0.133 62.765 63.100 -0.338 0.000 0.765 60 P CB 0.311 31.538 31.700 -0.788 0.000 0.823 61 L N 4.873 126.066 121.223 -0.051 0.000 2.322 61 L HA 0.582 4.922 4.340 0.000 0.000 0.269 61 L C -1.889 175.120 176.870 0.232 0.000 1.012 61 L CA -2.364 52.522 54.840 0.076 0.000 0.815 61 L CB 1.412 43.489 42.059 0.030 0.000 1.295 61 L HN 0.263 nan 8.230 nan 0.000 0.438 62 P HA 0.237 nan 4.420 nan 0.000 0.274 62 P C -1.106 176.192 177.300 -0.004 0.000 1.246 62 P CA -0.249 62.846 63.100 -0.008 0.000 0.795 62 P CB 2.043 33.602 31.700 -0.236 0.000 1.006 63 V N 1.432 121.266 119.914 -0.134 0.000 3.048 63 V HA 0.382 4.503 4.120 0.000 0.000 0.303 63 V C -0.920 175.091 176.094 -0.140 0.000 1.214 63 V CA -0.950 61.315 62.300 -0.059 0.000 0.984 63 V CB 2.173 33.992 31.823 -0.006 0.000 1.054 63 V HN 0.335 nan 8.190 nan 0.000 0.430 64 I N 5.796 126.269 120.570 -0.161 0.000 2.291 64 I HA 0.604 4.774 4.170 0.000 0.000 0.290 64 I C 0.800 176.904 176.117 -0.023 0.000 1.050 64 I CA 0.074 61.282 61.300 -0.155 0.000 1.245 64 I CB 1.328 39.026 38.000 -0.502 0.000 1.405 64 I HN 0.809 nan 8.210 nan 0.000 0.478 65 A N 4.912 127.744 122.820 0.021 0.000 2.445 65 A HA 0.864 5.184 4.320 0.000 0.000 0.270 65 A C 0.587 177.848 177.584 -0.539 0.000 1.495 65 A CA 0.112 52.030 52.037 -0.199 0.000 0.840 65 A CB -0.070 18.823 19.000 -0.178 0.000 1.472 65 A HN 1.010 nan 8.150 nan 0.000 0.541 66 G N -1.594 106.662 108.800 -0.907 0.000 3.338 66 G HA2 0.226 4.186 3.960 0.000 0.000 0.686 66 G HA3 0.226 4.186 3.960 0.000 0.000 0.686 66 G C -0.290 174.516 174.900 -0.157 0.000 1.053 66 G CA 0.341 44.682 45.100 -1.265 0.000 0.852 66 G HN 2.200 nan 8.290 nan 0.000 0.545 67 H N 0.225 119.206 119.070 -0.148 0.000 3.726 67 H HA 0.306 4.863 4.556 0.000 0.000 0.262 67 H C 0.123 175.474 175.328 0.037 0.000 1.181 67 H CA 0.469 56.493 56.048 -0.040 0.000 1.143 67 H CB 0.766 30.435 29.762 -0.155 0.000 1.627 67 H HN 0.625 nan 8.280 nan 0.000 0.750 68 E N 1.564 121.555 120.200 -0.347 0.000 2.149 68 E HA 0.636 4.986 4.350 0.000 0.000 0.255 68 E C -1.229 175.359 176.600 -0.019 0.000 0.888 68 E CA -0.600 55.712 56.400 -0.146 0.000 0.742 68 E CB 0.956 30.514 29.700 -0.237 0.000 1.164 68 E HN 0.489 nan 8.360 nan 0.000 0.422 69 A N 2.674 125.513 122.820 0.032 0.000 2.564 69 A HA 0.916 5.236 4.320 0.000 0.000 0.291 69 A C -1.662 175.942 177.584 0.033 0.000 1.102 69 A CA -0.181 51.886 52.037 0.049 0.000 0.660 69 A CB 1.552 20.581 19.000 0.047 0.000 1.283 69 A HN 0.646 nan 8.150 nan 0.000 0.430 70 A N -0.983 121.850 122.820 0.021 0.000 2.594 70 A HA 0.972 5.292 4.320 0.000 0.000 0.295 70 A C -0.144 177.418 177.584 -0.036 0.000 1.071 70 A CA 0.145 52.181 52.037 -0.001 0.000 0.685 70 A CB 1.296 20.299 19.000 0.006 0.000 1.285 70 A HN 2.610 nan 8.150 nan 0.000 0.405 71 G N -0.523 108.245 108.800 -0.053 0.000 2.634 71 G HA2 0.605 4.565 3.960 0.000 0.000 0.309 71 G HA3 0.605 4.565 3.960 0.000 0.000 0.309 71 G C -1.744 173.115 174.900 -0.069 0.000 1.299 71 G CA -0.504 44.538 45.100 -0.097 0.000 0.798 71 G HN 0.831 nan 8.290 nan 0.000 0.490 72 I N 0.649 121.168 120.570 -0.085 0.000 2.465 72 I HA 0.333 4.503 4.170 0.000 0.000 0.291 72 I C -0.038 176.057 176.117 -0.037 0.000 1.014 72 I CA -1.042 60.229 61.300 -0.049 0.000 1.093 72 I CB 2.270 40.245 38.000 -0.042 0.000 1.267 72 I HN 0.157 nan 8.210 nan 0.000 0.431 73 V N 6.059 125.965 119.914 -0.014 0.000 2.493 73 V HA -0.047 4.073 4.120 0.000 0.000 0.292 73 V C 1.353 177.460 176.094 0.022 0.000 1.016 73 V CA 0.403 62.705 62.300 0.003 0.000 1.097 73 V CB 0.651 32.476 31.823 0.003 0.000 0.947 73 V HN 0.867 nan 8.190 nan 0.000 0.479 74 E N 3.636 123.867 120.200 0.053 0.000 2.102 74 E HA -0.003 4.347 4.350 0.000 0.000 0.190 74 E C 0.729 177.354 176.600 0.042 0.000 0.971 74 E CA 1.108 57.557 56.400 0.081 0.000 0.821 74 E CB 0.712 30.528 29.700 0.193 0.000 0.777 74 E HN 0.829 nan 8.360 nan 0.000 0.460 75 S N -0.160 115.558 115.700 0.028 0.000 2.565 75 S HA 0.573 5.043 4.470 0.000 0.000 0.269 75 S C -0.422 174.175 174.600 -0.004 0.000 1.153 75 S CA -0.926 57.276 58.200 0.005 0.000 0.835 75 S CB 1.141 64.337 63.200 -0.007 0.000 1.122 75 S HN 0.255 nan 8.310 nan 0.000 0.462 76 I N -0.587 119.973 120.570 -0.016 0.000 2.646 76 I HA 0.915 5.085 4.170 0.000 0.000 0.299 76 I C 0.408 176.499 176.117 -0.044 0.000 1.036 76 I CA -1.081 60.203 61.300 -0.026 0.000 1.074 76 I CB 1.580 39.565 38.000 -0.024 0.000 1.258 76 I HN 0.854 nan 8.210 nan 0.000 0.430 77 G N 2.993 111.758 108.800 -0.058 0.000 2.580 77 G HA2 0.270 4.230 3.960 0.000 0.000 0.278 77 G HA3 0.270 4.230 3.960 0.000 0.000 0.278 77 G C -0.507 174.318 174.900 -0.126 0.000 1.212 77 G CA -0.601 44.449 45.100 -0.083 0.000 0.939 77 G HN 0.817 nan 8.290 nan 0.000 0.513 78 E N -0.751 119.362 120.200 -0.145 0.000 2.452 78 E HA 0.325 4.675 4.350 0.000 0.000 0.261 78 E C 1.262 177.659 176.600 -0.339 0.000 0.987 78 E CA 1.245 57.541 56.400 -0.175 0.000 0.926 78 E CB 0.494 30.114 29.700 -0.132 0.000 0.934 78 E HN 0.913 nan 8.360 nan 0.000 0.452 79 G N 2.007 110.643 108.800 -0.274 0.000 2.199 79 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 79 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 79 G C 0.325 175.095 174.900 -0.218 0.000 0.982 79 G CA 0.104 44.999 45.100 -0.342 0.000 0.632 79 G HN 0.471 nan 8.290 nan 0.000 0.529 80 V N 1.878 121.693 119.914 -0.163 0.000 2.572 80 V HA 0.454 4.574 4.120 0.000 0.000 0.291 80 V C 1.657 177.754 176.094 0.004 0.000 1.039 80 V CA 1.510 63.799 62.300 -0.019 0.000 1.055 80 V CB 1.311 33.118 31.823 -0.027 0.000 0.969 80 V HN 0.788 nan 8.190 nan 0.000 0.482 81 T N -1.247 113.330 114.554 0.037 0.000 2.954 81 T HA -0.033 4.317 4.350 0.000 0.000 0.252 81 T C 1.372 176.084 174.700 0.019 0.000 0.983 81 T CA 0.537 62.652 62.100 0.025 0.000 0.941 81 T CB 0.162 69.051 68.868 0.035 0.000 1.141 81 T HN 0.692 nan 8.240 nan 0.000 0.500 82 T N 0.895 115.463 114.554 0.023 0.000 3.065 82 T HA 0.418 4.768 4.350 0.000 0.000 0.252 82 T C 0.602 175.309 174.700 0.011 0.000 1.099 82 T CA 0.373 62.483 62.100 0.016 0.000 1.063 82 T CB -0.331 68.547 68.868 0.017 0.000 0.948 82 T HN 0.653 nan 8.240 nan 0.000 0.506 83 V N -2.011 117.909 119.914 0.009 0.000 3.078 83 V HA 0.827 4.947 4.120 0.000 0.000 0.311 83 V C -1.268 174.828 176.094 0.002 0.000 1.138 83 V CA -1.673 60.630 62.300 0.005 0.000 1.007 83 V CB 2.269 34.095 31.823 0.004 0.000 1.045 83 V HN 0.202 nan 8.190 nan 0.000 0.432 84 R N 1.506 122.007 120.500 0.001 0.000 2.837 84 R HA 0.641 4.981 4.340 0.000 0.000 0.271 84 R C -2.958 173.342 176.300 0.001 0.000 0.993 84 R CA -2.129 53.971 56.100 -0.001 0.000 0.931 84 R CB 2.468 32.767 30.300 -0.001 0.000 1.206 84 R HN 0.525 nan 8.270 nan 0.000 0.474 85 P HA -0.053 nan 4.420 nan 0.000 0.261 85 P C 0.482 177.785 177.300 0.005 0.000 1.173 85 P CA 1.341 64.444 63.100 0.005 0.000 0.760 85 P CB 0.494 32.197 31.700 0.004 0.000 0.783 86 G N 2.036 110.840 108.800 0.006 0.000 2.241 86 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 86 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 86 G C -0.000 174.900 174.900 0.001 0.000 0.998 86 G CA -0.279 44.823 45.100 0.004 0.000 0.621 86 G HN 0.500 nan 8.290 nan 0.000 0.519 87 D N 1.473 121.873 120.400 0.000 0.000 2.414 87 D HA 0.399 5.039 4.640 0.000 0.000 0.242 87 D C 0.795 177.093 176.300 -0.004 0.000 1.129 87 D CA 0.286 54.285 54.000 -0.000 0.000 0.885 87 D CB 0.695 41.495 40.800 0.001 0.000 1.198 87 D HN 0.354 nan 8.370 nan 0.000 0.437 88 K N 0.624 121.023 120.400 -0.002 0.000 2.298 88 K HA 0.388 4.708 4.320 0.000 0.000 0.280 88 K C -0.251 176.348 176.600 -0.002 0.000 1.032 88 K CA -0.536 55.748 56.287 -0.004 0.000 0.958 88 K CB 1.005 33.506 32.500 0.001 0.000 0.978 88 K HN 0.258 nan 8.250 nan 0.000 0.472 89 V N 0.206 120.116 119.914 -0.007 0.000 3.049 89 V HA 0.590 4.711 4.120 0.000 0.000 0.309 89 V C -0.731 175.362 176.094 -0.001 0.000 1.148 89 V CA -1.107 61.191 62.300 -0.003 0.000 0.990 89 V CB 1.689 33.508 31.823 -0.007 0.000 1.039 89 V HN 0.604 nan 8.190 nan 0.000 0.430 90 I N 3.594 124.168 120.570 0.007 0.000 2.389 90 I HA 0.530 4.700 4.170 0.000 0.000 0.288 90 I C -2.498 173.623 176.117 0.006 0.000 0.999 90 I CA -2.163 59.146 61.300 0.015 0.000 1.129 90 I CB 2.654 40.676 38.000 0.037 0.000 1.288 90 I HN 0.490 nan 8.210 nan 0.000 0.444 91 P HA 0.182 nan 4.420 nan 0.000 0.271 91 P C -1.055 176.233 177.300 -0.019 0.000 1.216 91 P CA -0.075 63.028 63.100 0.006 0.000 0.776 91 P CB 0.458 32.177 31.700 0.032 0.000 0.881 92 L N 3.859 125.039 121.223 -0.071 0.000 2.295 92 L HA 0.369 4.709 4.340 0.000 0.000 0.281 92 L C 1.338 178.084 176.870 -0.206 0.000 1.018 92 L CA -0.630 54.080 54.840 -0.217 0.000 0.841 92 L CB 0.480 42.403 42.059 -0.228 0.000 1.218 92 L HN 0.398 nan 8.230 nan 0.000 0.424 93 F N 0.171 119.983 119.950 -0.231 0.000 2.365 93 F HA 0.052 4.579 4.527 0.000 0.000 0.300 93 F C 0.763 176.446 175.800 -0.195 0.000 1.090 93 F CA 0.088 57.971 58.000 -0.196 0.000 1.408 93 F CB -0.385 38.520 39.000 -0.158 0.000 1.060 93 F HN 0.263 nan 8.300 nan 0.000 0.534 94 T N 4.540 118.618 114.554 -0.793 0.000 2.770 94 T HA 0.349 4.699 4.350 0.000 0.000 0.297 94 T C -2.469 172.040 174.700 -0.319 0.000 0.997 94 T CA -1.498 60.330 62.100 -0.454 0.000 0.949 94 T CB 1.537 70.095 68.868 -0.517 0.000 0.941 94 T HN -0.080 nan 8.240 nan 0.000 0.457 95 P HA 0.186 nan 4.420 nan 0.000 0.275 95 P C -0.738 176.498 177.300 -0.106 0.000 1.266 95 P CA -0.541 62.474 63.100 -0.142 0.000 0.793 95 P CB 0.680 32.309 31.700 -0.118 0.000 1.074 96 Q N 0.143 119.899 119.800 -0.073 0.000 2.695 96 Q HA 0.245 4.585 4.340 0.000 0.000 0.246 96 Q C 0.703 176.679 176.000 -0.039 0.000 0.961 96 Q CA -0.482 55.296 55.803 -0.040 0.000 0.708 96 Q CB 0.038 28.770 28.738 -0.010 0.000 1.282 96 Q HN 0.613 nan 8.270 nan 0.000 0.482 97 C N 1.084 120.354 119.300 -0.050 0.000 2.432 97 C HA 0.299 4.759 4.460 0.000 0.000 0.280 97 C C 1.694 176.663 174.990 -0.036 0.000 1.353 97 C CA 0.843 59.830 59.018 -0.051 0.000 1.766 97 C CB -1.133 26.568 27.740 -0.064 0.000 1.924 97 C HN 1.073 nan 8.230 nan 0.000 0.509 98 G N 0.634 109.421 108.800 -0.021 0.000 2.189 98 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 98 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 98 G C 0.860 175.754 174.900 -0.011 0.000 0.975 98 G CA 0.961 46.055 45.100 -0.009 0.000 0.644 98 G HN 0.663 nan 8.290 nan 0.000 0.537 99 K N -0.812 119.575 120.400 -0.021 0.000 2.436 99 K HA 0.248 4.568 4.320 0.000 0.000 0.198 99 K C 1.792 178.382 176.600 -0.017 0.000 1.174 99 K CA 0.459 56.734 56.287 -0.021 0.000 0.951 99 K CB 0.477 32.957 32.500 -0.033 0.000 1.040 99 K HN 0.678 nan 8.250 nan 0.000 0.536 100 C N 0.174 119.461 119.300 -0.021 0.000 2.563 100 C HA 0.346 4.806 4.460 0.000 0.000 0.358 100 C C 1.778 176.769 174.990 0.002 0.000 1.336 100 C CA -0.759 58.248 59.018 -0.019 0.000 2.454 100 C CB 1.062 28.779 27.740 -0.038 0.000 2.448 100 C HN 0.427 nan 8.230 nan 0.000 0.670 101 R N 0.174 120.678 120.500 0.007 0.000 2.096 101 R HA -0.064 4.276 4.340 0.000 0.000 0.235 101 R C 1.915 178.252 176.300 0.062 0.000 1.127 101 R CA 1.920 58.040 56.100 0.034 0.000 0.968 101 R CB -0.334 29.984 30.300 0.029 0.000 0.861 101 R HN 0.802 nan 8.270 nan 0.000 0.440 102 V N -0.392 119.542 119.914 0.033 0.000 2.307 102 V HA -0.306 3.814 4.120 0.000 0.000 0.245 102 V C 2.408 178.546 176.094 0.074 0.000 1.045 102 V CA 1.643 63.969 62.300 0.043 0.000 1.024 102 V CB -0.452 31.379 31.823 0.013 0.000 0.651 102 V HN 0.512 nan 8.190 nan 0.000 0.449 103 C N -0.123 119.202 119.300 0.042 0.000 2.422 103 C HA -0.135 4.325 4.460 0.000 0.000 0.279 103 C C 2.642 177.668 174.990 0.059 0.000 1.305 103 C CA 1.014 60.058 59.018 0.043 0.000 1.757 103 C CB -1.025 26.723 27.740 0.013 0.000 1.962 103 C HN 0.529 nan 8.230 nan 0.000 0.499 104 K N -0.835 119.602 120.400 0.060 0.000 2.418 104 K HA -0.006 4.314 4.320 0.000 0.000 0.195 104 K C 0.846 177.490 176.600 0.072 0.000 1.035 104 K CA 0.131 56.450 56.287 0.052 0.000 1.003 104 K CB -0.104 32.415 32.500 0.032 0.000 0.793 104 K HN 0.587 nan 8.250 nan 0.000 0.494 105 H N 1.002 120.082 119.070 0.016 0.000 2.683 105 H HA 0.052 4.608 4.556 0.000 0.000 0.339 105 H C -2.037 173.304 175.328 0.023 0.000 1.081 105 H CA -1.815 54.244 56.048 0.019 0.000 1.432 105 H CB 1.602 31.377 29.762 0.021 0.000 1.462 105 H HN -0.147 nan 8.280 nan 0.000 0.557 106 P HA -0.124 nan 4.420 nan 0.000 0.219 106 P C 0.831 178.214 177.300 0.138 0.000 1.146 106 P CA 1.119 64.214 63.100 -0.008 0.000 0.808 106 P CB 0.552 32.188 31.700 -0.107 0.000 0.779 107 E N -0.906 119.521 120.200 0.377 0.000 2.201 107 E HA 0.125 4.476 4.350 0.000 0.000 0.193 107 E C 1.396 178.094 176.600 0.163 0.000 0.957 107 E CA 0.341 56.892 56.400 0.252 0.000 0.858 107 E CB -0.686 29.161 29.700 0.245 0.000 0.816 107 E HN 0.102 nan 8.360 nan 0.000 0.475 108 G N 2.526 111.432 108.800 0.177 0.000 2.491 108 G HA2 0.099 4.059 3.960 0.000 0.000 0.242 108 G HA3 0.099 4.059 3.960 0.000 0.000 0.242 108 G C 0.581 175.538 174.900 0.096 0.000 1.266 108 G CA -0.066 45.063 45.100 0.048 0.000 0.844 108 G HN 0.192 nan 8.290 nan 0.000 0.571 109 N N 0.519 119.283 118.700 0.107 0.000 2.129 109 N HA 0.006 4.746 4.740 0.000 0.000 0.222 109 N C 0.016 175.637 175.510 0.184 0.000 1.303 109 N CA -0.427 52.707 53.050 0.140 0.000 0.897 109 N CB 0.278 38.861 38.487 0.161 0.000 1.093 109 N HN 0.292 nan 8.380 nan 0.000 0.501 110 F N 3.581 123.527 119.950 -0.006 0.000 2.679 110 F HA 0.289 4.816 4.527 0.000 0.000 0.351 110 F C 0.573 176.357 175.800 -0.027 0.000 1.279 110 F CA -1.617 56.372 58.000 -0.019 0.000 1.227 110 F CB -0.857 38.131 39.000 -0.020 0.000 1.623 110 F HN 0.123 nan 8.300 nan 0.000 0.666 111 C N 5.741 124.972 119.300 -0.115 0.000 2.611 111 C HA 0.031 4.491 4.460 0.000 0.000 0.416 111 C C 2.016 176.829 174.990 -0.295 0.000 1.366 111 C CA -0.443 58.481 59.018 -0.157 0.000 1.761 111 C CB -0.725 26.945 27.740 -0.118 0.000 2.619 111 C HN 0.870 nan 8.230 nan 0.000 0.606 112 L N 4.298 125.394 121.223 -0.211 0.000 2.450 112 L HA -0.067 4.273 4.340 0.000 0.000 0.224 112 L C 2.146 178.889 176.870 -0.212 0.000 1.149 112 L CA 1.067 55.773 54.840 -0.223 0.000 0.816 112 L CB -0.517 41.465 42.059 -0.129 0.000 0.932 112 L HN 0.712 nan 8.230 nan 0.000 0.449 113 K N 0.681 120.969 120.400 -0.187 0.000 2.487 113 K HA 0.025 4.345 4.320 0.000 0.000 0.192 113 K C 0.326 176.818 176.600 -0.179 0.000 1.027 113 K CA -0.081 56.113 56.287 -0.154 0.000 1.054 113 K CB -0.837 31.593 32.500 -0.118 0.000 0.824 113 K HN 0.518 nan 8.250 nan 0.000 0.510 114 N N 1.102 119.639 118.700 -0.271 0.000 2.345 114 N HA -0.121 4.619 4.740 0.000 0.000 0.243 114 N C 0.041 175.448 175.510 -0.172 0.000 1.246 114 N CA 0.211 53.105 53.050 -0.261 0.000 0.863 114 N CB 0.492 38.691 38.487 -0.481 0.000 1.096 114 N HN -0.193 nan 8.380 nan 0.000 0.446 115 D N 0.759 121.100 120.400 -0.098 0.000 2.463 115 D HA 0.152 4.792 4.640 0.000 0.000 0.224 115 D C 0.624 176.913 176.300 -0.018 0.000 1.174 115 D CA -0.194 53.773 54.000 -0.054 0.000 0.829 115 D CB -0.126 40.651 40.800 -0.039 0.000 0.993 115 D HN 0.637 nan 8.370 nan 0.000 0.497 116 L N -0.436 120.801 121.223 0.023 0.000 2.200 116 L HA 0.009 4.349 4.340 0.000 0.000 0.200 116 L C 2.224 179.183 176.870 0.148 0.000 1.072 116 L CA 0.991 55.903 54.840 0.120 0.000 0.787 116 L CB -0.207 42.036 42.059 0.306 0.000 0.957 116 L HN 0.088 nan 8.230 nan 0.000 0.459 117 S N -0.585 115.222 115.700 0.178 0.000 2.383 117 S HA -0.045 4.425 4.470 0.000 0.000 0.227 117 S C 1.052 175.698 174.600 0.076 0.000 1.026 117 S CA 0.748 59.050 58.200 0.169 0.000 0.981 117 S CB -0.137 63.183 63.200 0.200 0.000 0.818 117 S HN 0.311 nan 8.310 nan 0.000 0.472 118 M N 1.965 121.588 119.600 0.038 0.000 2.353 118 M HA 0.382 4.863 4.480 0.000 0.000 0.218 118 M C -3.176 173.133 176.300 0.015 0.000 1.044 118 M CA -1.443 53.870 55.300 0.022 0.000 0.615 118 M CB 1.119 33.724 32.600 0.009 0.000 1.531 118 M HN -0.051 nan 8.290 nan 0.000 0.378 119 P HA 0.131 nan 4.420 nan 0.000 0.260 119 P C 0.444 177.751 177.300 0.012 0.000 1.185 119 P CA 0.302 63.417 63.100 0.026 0.000 0.763 119 P CB 0.708 32.438 31.700 0.049 0.000 0.776 120 R N 2.556 123.068 120.500 0.020 0.000 2.175 120 R HA 0.138 4.478 4.340 0.000 0.000 0.202 120 R C 1.249 177.589 176.300 0.067 0.000 1.018 120 R CA 0.645 56.765 56.100 0.034 0.000 1.029 120 R CB -0.145 30.180 30.300 0.041 0.000 0.959 120 R HN 0.772 nan 8.270 nan 0.000 0.480 121 G N 2.133 110.996 108.800 0.106 0.000 2.246 121 G HA2 -0.286 3.675 3.960 0.000 0.000 0.273 121 G HA3 -0.286 3.675 3.960 0.000 0.000 0.273 121 G C 0.123 175.254 174.900 0.385 0.000 1.055 121 G CA 0.811 46.055 45.100 0.240 0.000 0.851 121 G HN 0.482 nan 8.290 nan 0.000 0.500 122 T N -3.616 111.052 114.554 0.189 0.000 2.831 122 T HA 0.803 5.153 4.350 0.000 0.000 0.287 122 T C 0.722 175.305 174.700 -0.194 0.000 1.070 122 T CA -1.107 61.022 62.100 0.048 0.000 1.010 122 T CB 1.605 70.503 68.868 0.049 0.000 1.264 122 T HN 0.140 nan 8.240 nan 0.000 0.532 123 M N 1.393 120.769 119.600 -0.373 0.000 2.113 123 M HA 0.218 4.698 4.480 0.000 0.000 0.288 123 M C 1.748 177.960 176.300 -0.146 0.000 1.225 123 M CA -0.229 54.884 55.300 -0.312 0.000 1.148 123 M CB 0.079 32.503 32.600 -0.293 0.000 1.388 123 M HN 0.722 nan 8.290 nan 0.000 0.469 124 Q N 1.120 120.853 119.800 -0.111 0.000 2.181 124 Q HA -0.183 4.157 4.340 0.000 0.000 0.205 124 Q C 1.027 176.992 176.000 -0.059 0.000 0.980 124 Q CA 1.755 57.512 55.803 -0.076 0.000 0.862 124 Q CB -0.517 28.180 28.738 -0.068 0.000 0.905 124 Q HN 0.731 nan 8.270 nan 0.000 0.429 125 D N -1.241 119.123 120.400 -0.060 0.000 2.352 125 D HA 0.025 4.665 4.640 0.000 0.000 0.232 125 D C 1.053 177.334 176.300 -0.032 0.000 1.055 125 D CA 0.827 54.803 54.000 -0.041 0.000 0.891 125 D CB -0.260 40.520 40.800 -0.034 0.000 0.897 125 D HN 0.276 nan 8.370 nan 0.000 0.529 126 G N -0.162 108.618 108.800 -0.034 0.000 2.159 126 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 126 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 126 G C 0.436 175.338 174.900 0.003 0.000 0.977 126 G CA 0.783 45.878 45.100 -0.008 0.000 0.652 126 G HN 0.878 nan 8.290 nan 0.000 0.531 127 T N -2.498 112.043 114.554 -0.022 0.000 2.940 127 T HA 0.775 5.125 4.350 0.000 0.000 0.288 127 T C -0.041 174.647 174.700 -0.020 0.000 1.045 127 T CA 0.361 62.456 62.100 -0.009 0.000 1.018 127 T CB 2.212 71.072 68.868 -0.013 0.000 1.151 127 T HN 1.163 nan 8.240 nan 0.000 0.529 128 S N -0.706 115.019 115.700 0.042 0.000 2.549 128 S HA 0.473 4.944 4.470 0.000 0.000 0.297 128 S C 0.618 175.290 174.600 0.120 0.000 1.115 128 S CA -0.949 57.355 58.200 0.174 0.000 1.059 128 S CB 0.983 64.311 63.200 0.213 0.000 1.046 128 S HN 0.655 nan 8.310 nan 0.000 0.506 129 R N 1.794 122.398 120.500 0.174 0.000 2.334 129 R HA 0.231 4.571 4.340 0.000 0.000 0.216 129 R C -0.939 175.191 176.300 -0.284 0.000 0.905 129 R CA 0.217 56.225 56.100 -0.153 0.000 1.064 129 R CB -0.375 29.757 30.300 -0.279 0.000 1.046 129 R HN 0.514 nan 8.270 nan 0.000 0.508 130 F N 0.017 119.987 119.950 0.033 0.000 2.458 130 F HA 0.381 4.908 4.527 0.000 0.000 0.336 130 F C 0.488 176.274 175.800 -0.024 0.000 1.114 130 F CA -0.536 57.440 58.000 -0.041 0.000 0.987 130 F CB 1.971 40.886 39.000 -0.141 0.000 1.130 130 F HN -0.357 nan 8.300 nan 0.000 0.458 131 T N 2.134 116.811 114.554 0.205 0.000 2.886 131 T HA 0.452 4.802 4.350 0.000 0.000 0.292 131 T C -1.541 173.235 174.700 0.126 0.000 1.012 131 T CA -0.576 61.602 62.100 0.129 0.000 0.982 131 T CB 1.580 70.505 68.868 0.095 0.000 1.018 131 T HN 0.748 nan 8.240 nan 0.000 0.451 132 C N 4.374 123.752 119.300 0.130 0.000 2.397 132 C HA 0.597 5.057 4.460 0.000 0.000 0.325 132 C C 0.683 175.814 174.990 0.236 0.000 1.201 132 C CA -0.536 58.591 59.018 0.181 0.000 1.377 132 C CB -0.443 27.403 27.740 0.177 0.000 2.038 132 C HN 1.104 nan 8.230 nan 0.000 0.457 133 R N 3.995 124.600 120.500 0.175 0.000 3.225 133 R HA -0.201 4.139 4.340 0.000 0.000 0.245 133 R C 1.290 177.657 176.300 0.112 0.000 0.928 133 R CA 1.152 57.329 56.100 0.128 0.000 0.632 133 R CB -1.487 28.881 30.300 0.114 0.000 1.038 133 R HN 1.903 nan 8.270 nan 0.000 0.461 134 G N -0.714 108.146 108.800 0.100 0.000 2.212 134 G HA2 -0.384 3.577 3.960 0.000 0.000 0.266 134 G HA3 -0.384 3.577 3.960 0.000 0.000 0.266 134 G C 0.075 175.028 174.900 0.090 0.000 0.978 134 G CA 0.891 46.039 45.100 0.080 0.000 0.632 134 G HN 0.411 nan 8.290 nan 0.000 0.537 135 K N 1.924 122.402 120.400 0.129 0.000 2.183 135 K HA 0.478 4.798 4.320 0.000 0.000 0.274 135 K C -2.311 174.349 176.600 0.100 0.000 1.009 135 K CA -1.933 54.434 56.287 0.134 0.000 0.888 135 K CB 1.966 34.601 32.500 0.225 0.000 1.078 135 K HN 0.072 nan 8.250 nan 0.000 0.459 136 P HA 0.090 nan 4.420 nan 0.000 0.271 136 P C -0.628 176.646 177.300 -0.043 0.000 1.216 136 P CA 0.015 63.123 63.100 0.012 0.000 0.776 136 P CB 0.675 32.359 31.700 -0.027 0.000 0.881 137 I N 2.698 123.251 120.570 -0.027 0.000 2.474 137 I HA 0.286 4.457 4.170 0.000 0.000 0.294 137 I C 1.081 177.191 176.117 -0.012 0.000 1.005 137 I CA -0.877 60.369 61.300 -0.090 0.000 1.113 137 I CB 0.832 38.739 38.000 -0.155 0.000 1.289 137 I HN 0.378 nan 8.210 nan 0.000 0.436 138 H N 4.550 123.668 119.070 0.079 0.000 2.690 138 H HA 0.240 4.796 4.556 0.000 0.000 0.365 138 H C 0.113 175.567 175.328 0.209 0.000 1.142 138 H CA 0.263 56.420 56.048 0.182 0.000 1.417 138 H CB 0.865 30.706 29.762 0.132 0.000 1.446 138 H HN 0.464 nan 8.280 nan 0.000 0.599 139 H N 1.015 120.319 119.070 0.389 0.000 2.544 139 H HA 0.088 4.644 4.556 0.000 0.000 0.365 139 H C -0.541 174.995 175.328 0.347 0.000 1.268 139 H CA -0.107 56.167 56.048 0.376 0.000 1.400 139 H CB 1.106 31.046 29.762 0.297 0.000 1.538 139 H HN 0.325 nan 8.280 nan 0.000 0.597 140 F N 1.478 121.564 119.950 0.228 0.000 2.539 140 F HA 0.193 4.720 4.527 0.000 0.000 0.328 140 F C -0.050 175.819 175.800 0.114 0.000 1.148 140 F CA -0.959 57.111 58.000 0.117 0.000 0.940 140 F CB 0.066 39.092 39.000 0.044 0.000 1.194 140 F HN 0.569 nan 8.300 nan 0.000 0.438 141 L N 6.026 127.056 121.223 -0.322 0.000 4.001 141 L HA -0.271 4.069 4.340 0.000 0.000 0.413 141 L C 1.177 178.002 176.870 -0.075 0.000 1.185 141 L CA 0.865 55.519 54.840 -0.310 0.000 0.963 141 L CB -1.962 39.742 42.059 -0.592 0.000 1.976 141 L HN 1.202 nan 8.230 nan 0.000 0.939 142 G N -1.178 107.637 108.800 0.024 0.000 2.168 142 G HA2 -0.380 3.580 3.960 0.000 0.000 0.257 142 G HA3 -0.380 3.580 3.960 0.000 0.000 0.257 142 G C 0.668 175.631 174.900 0.105 0.000 0.997 142 G CA 1.409 46.539 45.100 0.050 0.000 0.708 142 G HN 0.709 nan 8.290 nan 0.000 0.520 143 T N -4.648 109.993 114.554 0.145 0.000 3.272 143 T HA 0.474 4.824 4.350 0.000 0.000 0.247 143 T C 1.159 175.988 174.700 0.214 0.000 0.990 143 T CA 1.106 63.297 62.100 0.152 0.000 1.213 143 T CB 0.183 69.122 68.868 0.118 0.000 1.124 143 T HN 1.357 nan 8.240 nan 0.000 0.401 144 S N 1.964 117.797 115.700 0.221 0.000 3.477 144 S HA -0.122 4.348 4.470 0.000 0.000 0.426 144 S C 0.809 175.461 174.600 0.086 0.000 0.874 144 S CA 0.695 58.997 58.200 0.170 0.000 1.341 144 S CB -1.709 61.635 63.200 0.240 0.000 0.917 144 S HN 1.107 nan 8.310 nan 0.000 0.607 145 T N -2.442 112.110 114.554 -0.003 0.000 3.069 145 T HA 0.290 4.641 4.350 0.000 0.000 0.252 145 T C 0.361 175.172 174.700 0.185 0.000 1.053 145 T CA -0.134 61.979 62.100 0.022 0.000 0.964 145 T CB -0.135 68.742 68.868 0.014 0.000 1.005 145 T HN 0.320 nan 8.240 nan 0.000 0.532 146 F N 3.123 123.134 119.950 0.102 0.000 2.705 146 F HA 0.670 5.197 4.527 0.000 0.000 0.355 146 F C 0.808 176.680 175.800 0.119 0.000 1.172 146 F CA -1.418 56.699 58.000 0.195 0.000 1.332 146 F CB -1.201 37.884 39.000 0.141 0.000 1.621 146 F HN 0.208 nan 8.300 nan 0.000 0.605 147 S N -0.519 115.192 115.700 0.018 0.000 2.543 147 S HA 0.271 4.741 4.470 0.000 0.000 0.274 147 S C 0.527 174.882 174.600 -0.407 0.000 1.149 147 S CA -0.544 57.598 58.200 -0.098 0.000 0.866 147 S CB 1.324 64.510 63.200 -0.025 0.000 1.111 147 S HN 0.367 nan 8.310 nan 0.000 0.457 148 Q N 0.865 120.506 119.800 -0.265 0.000 2.167 148 Q HA 0.033 4.374 4.340 0.000 0.000 0.202 148 Q C -0.637 174.978 176.000 -0.642 0.000 0.970 148 Q CA 1.319 56.842 55.803 -0.466 0.000 0.855 148 Q CB 0.074 28.783 28.738 -0.047 0.000 0.911 148 Q HN 0.663 nan 8.270 nan 0.000 0.438 149 Y N -1.208 119.009 120.300 -0.139 0.000 2.442 149 Y HA 0.398 4.948 4.550 0.000 0.000 0.344 149 Y C -0.077 175.864 175.900 0.068 0.000 0.976 149 Y CA -0.755 57.307 58.100 -0.063 0.000 1.040 149 Y CB 2.404 40.858 38.460 -0.010 0.000 1.228 149 Y HN -0.295 nan 8.280 nan 0.000 0.451 150 T N 1.698 116.357 114.554 0.174 0.000 2.907 150 T HA 0.792 5.142 4.350 0.000 0.000 0.290 150 T C -1.727 173.035 174.700 0.103 0.000 1.066 150 T CA -0.568 61.679 62.100 0.245 0.000 1.012 150 T CB 1.202 70.226 68.868 0.260 0.000 1.184 150 T HN 0.336 nan 8.240 nan 0.000 0.522 151 V N 3.306 123.236 119.914 0.026 0.000 2.540 151 V HA 0.747 4.867 4.120 0.000 0.000 0.302 151 V C -0.094 176.034 176.094 0.057 0.000 1.035 151 V CA -0.667 61.634 62.300 0.002 0.000 0.873 151 V CB 1.302 33.077 31.823 -0.080 0.000 0.992 151 V HN 0.862 nan 8.190 nan 0.000 0.428 152 V N 0.345 120.276 119.914 0.030 0.000 2.962 152 V HA 0.671 4.791 4.120 0.000 0.000 0.313 152 V C -0.447 175.641 176.094 -0.009 0.000 1.099 152 V CA -0.860 61.454 62.300 0.023 0.000 0.971 152 V CB 2.171 34.014 31.823 0.033 0.000 1.028 152 V HN 0.744 nan 8.190 nan 0.000 0.430 153 D N 1.880 122.264 120.400 -0.025 0.000 2.399 153 D HA 0.066 4.706 4.640 0.000 0.000 0.241 153 D C 0.899 177.195 176.300 -0.007 0.000 1.133 153 D CA 0.487 54.474 54.000 -0.021 0.000 0.890 153 D CB 1.976 42.752 40.800 -0.040 0.000 1.201 153 D HN 0.947 nan 8.370 nan 0.000 0.432 154 E N 1.436 121.645 120.200 0.015 0.000 2.118 154 E HA -0.207 4.143 4.350 0.000 0.000 0.195 154 E C 1.990 178.588 176.600 -0.004 0.000 0.992 154 E CA 1.016 57.428 56.400 0.020 0.000 0.804 154 E CB -0.064 29.673 29.700 0.062 0.000 0.741 154 E HN 0.627 nan 8.360 nan 0.000 0.458 155 I N -1.862 118.695 120.570 -0.021 0.000 3.083 155 I HA -0.026 4.144 4.170 0.000 0.000 0.273 155 I C 1.152 177.239 176.117 -0.050 0.000 1.297 155 I CA 0.778 62.055 61.300 -0.039 0.000 1.452 155 I CB 0.271 38.238 38.000 -0.055 0.000 1.078 155 I HN -0.127 nan 8.210 nan 0.000 0.484 156 S N 0.521 116.194 115.700 -0.044 0.000 2.588 156 S HA 0.438 4.908 4.470 0.000 0.000 0.245 156 S C -0.077 174.500 174.600 -0.039 0.000 1.021 156 S CA -0.296 57.871 58.200 -0.054 0.000 1.006 156 S CB 0.476 63.650 63.200 -0.044 0.000 0.830 156 S HN 0.303 nan 8.310 nan 0.000 0.468 157 V N 1.060 120.957 119.914 -0.029 0.000 2.932 157 V HA 0.855 4.975 4.120 0.000 0.000 0.307 157 V C -1.752 174.335 176.094 -0.012 0.000 1.147 157 V CA -0.642 61.648 62.300 -0.017 0.000 0.951 157 V CB 1.985 33.804 31.823 -0.006 0.000 1.031 157 V HN 0.223 nan 8.190 nan 0.000 0.426 158 A N 5.358 128.175 122.820 -0.006 0.000 2.343 158 A HA 0.701 5.021 4.320 0.000 0.000 0.308 158 A C -0.569 177.020 177.584 0.008 0.000 1.092 158 A CA -0.725 51.315 52.037 0.004 0.000 0.751 158 A CB 1.336 20.342 19.000 0.011 0.000 1.203 158 A HN 0.914 nan 8.150 nan 0.000 0.452 159 K N 2.972 123.378 120.400 0.009 0.000 2.401 159 K HA 0.436 4.756 4.320 0.000 0.000 0.278 159 K C -0.259 176.349 176.600 0.014 0.000 1.018 159 K CA -0.013 56.280 56.287 0.009 0.000 0.981 159 K CB 0.182 32.687 32.500 0.009 0.000 0.933 159 K HN 0.723 nan 8.250 nan 0.000 0.477 160 I N -0.831 119.748 120.570 0.014 0.000 3.264 160 I HA 0.360 4.530 4.170 0.000 0.000 0.309 160 I C -0.331 175.796 176.117 0.017 0.000 1.099 160 I CA -1.221 60.091 61.300 0.019 0.000 0.989 160 I CB 1.314 39.328 38.000 0.024 0.000 1.250 160 I HN 0.497 nan 8.210 nan 0.000 0.478 161 D N 1.831 122.243 120.400 0.021 0.000 2.520 161 D HA 0.039 4.679 4.640 0.000 0.000 0.243 161 D C 1.147 177.455 176.300 0.014 0.000 1.160 161 D CA 0.711 54.721 54.000 0.016 0.000 0.877 161 D CB 1.667 42.479 40.800 0.020 0.000 1.150 161 D HN 0.736 nan 8.370 nan 0.000 0.494 162 A N 3.924 126.749 122.820 0.008 0.000 2.076 162 A HA -0.074 4.246 4.320 0.000 0.000 0.220 162 A C 1.868 179.456 177.584 0.007 0.000 1.160 162 A CA 1.811 53.852 52.037 0.006 0.000 0.653 162 A CB -0.124 18.878 19.000 0.003 0.000 0.801 162 A HN 0.618 nan 8.150 nan 0.000 0.455 163 A N -0.056 122.768 122.820 0.007 0.000 2.308 163 A HA 0.389 4.709 4.320 0.000 0.000 0.217 163 A C 1.235 178.829 177.584 0.018 0.000 1.216 163 A CA 0.592 52.633 52.037 0.005 0.000 0.864 163 A CB -0.524 18.472 19.000 -0.006 0.000 0.902 163 A HN 0.683 nan 8.150 nan 0.000 0.499 164 S N 1.544 117.263 115.700 0.032 0.000 2.562 164 S HA 0.383 4.853 4.470 0.000 0.000 0.281 164 S C -2.693 171.942 174.600 0.059 0.000 1.333 164 S CA -1.124 57.115 58.200 0.065 0.000 1.052 164 S CB 0.313 63.556 63.200 0.072 0.000 0.884 164 S HN 0.253 nan 8.310 nan 0.000 0.506 165 P HA 0.249 nan 4.420 nan 0.000 0.284 165 P C 0.533 177.852 177.300 0.032 0.000 1.343 165 P CA -0.487 62.652 63.100 0.065 0.000 0.826 165 P CB 0.585 32.344 31.700 0.100 0.000 0.956 166 L N 2.568 123.803 121.223 0.020 0.000 2.201 166 L HA -0.140 4.200 4.340 0.000 0.000 0.212 166 L C 2.345 179.218 176.870 0.005 0.000 1.105 166 L CA 1.288 56.133 54.840 0.008 0.000 0.775 166 L CB -0.622 41.445 42.059 0.013 0.000 0.913 166 L HN 0.398 nan 8.230 nan 0.000 0.440 167 E N 0.704 120.912 120.200 0.013 0.000 2.418 167 E HA -0.170 4.180 4.350 0.000 0.000 0.197 167 E C 1.272 177.861 176.600 -0.018 0.000 1.026 167 E CA 0.839 57.246 56.400 0.011 0.000 0.862 167 E CB 0.122 29.833 29.700 0.019 0.000 0.799 167 E HN 0.465 nan 8.360 nan 0.000 0.518 168 K N 0.743 121.111 120.400 -0.053 0.000 2.273 168 K HA 0.067 4.388 4.320 0.000 0.000 0.206 168 K C 2.381 178.834 176.600 -0.246 0.000 1.072 168 K CA 1.144 57.343 56.287 -0.148 0.000 0.953 168 K CB -0.457 31.938 32.500 -0.175 0.000 1.043 168 K HN 0.157 nan 8.250 nan 0.000 0.477 169 V N 1.266 121.032 119.914 -0.247 0.000 3.078 169 V HA -0.176 3.944 4.120 0.000 0.000 0.265 169 V C 2.606 178.643 176.094 -0.094 0.000 1.122 169 V CA 1.346 63.498 62.300 -0.247 0.000 1.141 169 V CB -1.908 29.822 31.823 -0.155 0.000 0.735 169 V HN 0.365 nan 8.190 nan 0.000 0.498 170 C N -0.201 119.071 119.300 -0.047 0.000 2.403 170 C HA -0.122 4.338 4.460 0.000 0.000 0.282 170 C C 2.416 177.424 174.990 0.031 0.000 1.297 170 C CA 0.807 59.830 59.018 0.008 0.000 1.785 170 C CB -2.001 25.755 27.740 0.026 0.000 1.963 170 C HN 0.588 nan 8.230 nan 0.000 0.507 171 L N 0.323 121.547 121.223 0.001 0.000 2.275 171 L HA 0.007 4.347 4.340 0.000 0.000 0.215 171 L C 2.676 179.636 176.870 0.149 0.000 1.119 171 L CA 1.256 56.130 54.840 0.058 0.000 0.790 171 L CB -0.458 41.612 42.059 0.019 0.000 0.919 171 L HN 0.330 nan 8.230 nan 0.000 0.443 172 I N -0.134 120.502 120.570 0.111 0.000 2.830 172 I HA -0.127 4.043 4.170 0.000 0.000 0.263 172 I C 2.450 178.755 176.117 0.313 0.000 1.230 172 I CA 0.815 62.234 61.300 0.199 0.000 1.480 172 I CB -0.427 37.641 38.000 0.113 0.000 1.095 172 I HN 0.216 nan 8.210 nan 0.000 0.455 173 G N -0.592 108.361 108.800 0.255 0.000 2.470 173 G HA2 -0.241 3.720 3.960 0.000 0.000 0.220 173 G HA3 -0.241 3.720 3.960 0.000 0.000 0.220 173 G C 1.363 176.566 174.900 0.505 0.000 1.121 173 G CA 1.137 46.412 45.100 0.292 0.000 0.766 173 G HN 0.512 nan 8.290 nan 0.000 0.553 174 C N -2.627 116.975 119.300 0.503 0.000 3.227 174 C HA 0.455 4.915 4.460 0.000 0.000 0.291 174 C C 2.886 178.137 174.990 0.435 0.000 2.322 174 C CA 1.475 60.886 59.018 0.656 0.000 1.499 174 C CB -0.481 27.509 27.740 0.417 0.000 1.621 174 C HN 0.362 nan 8.230 nan 0.000 0.665 175 G N 0.510 109.468 108.800 0.263 0.000 2.459 175 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 175 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 175 G C 1.344 176.335 174.900 0.151 0.000 1.183 175 G CA 1.489 46.700 45.100 0.186 0.000 0.776 175 G HN 0.593 nan 8.290 nan 0.000 0.552 176 F N 2.227 122.200 119.950 0.038 0.000 2.051 176 F HA -0.094 4.433 4.527 0.000 0.000 0.296 176 F C 2.970 178.739 175.800 -0.051 0.000 1.122 176 F CA 2.040 60.015 58.000 -0.042 0.000 1.201 176 F CB -0.523 38.393 39.000 -0.139 0.000 0.978 176 F HN 0.160 nan 8.300 nan 0.000 0.472 177 S N -0.225 115.379 115.700 -0.161 0.000 2.370 177 S HA -0.220 4.250 4.470 0.000 0.000 0.226 177 S C 1.959 176.433 174.600 -0.211 0.000 1.033 177 S CA 1.801 59.814 58.200 -0.312 0.000 1.011 177 S CB -0.857 62.051 63.200 -0.487 0.000 0.852 177 S HN 0.520 nan 8.310 nan 0.000 0.457 178 T N 1.644 116.131 114.554 -0.110 0.000 2.622 178 T HA -0.087 4.263 4.350 0.000 0.000 0.266 178 T C 2.093 176.741 174.700 -0.086 0.000 1.047 178 T CA 1.524 63.617 62.100 -0.011 0.000 1.159 178 T CB -1.046 67.930 68.868 0.179 0.000 0.863 178 T HN 0.554 nan 8.240 nan 0.000 0.422 179 G N -0.345 108.385 108.800 -0.116 0.000 2.459 179 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 179 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 179 G C 1.404 176.142 174.900 -0.271 0.000 1.183 179 G CA 0.931 45.929 45.100 -0.169 0.000 0.776 179 G HN 0.507 nan 8.290 nan 0.000 0.552 180 Y N 1.710 121.675 120.300 -0.559 0.000 2.097 180 Y HA -0.068 4.482 4.550 0.000 0.000 0.282 180 Y C 2.932 178.626 175.900 -0.343 0.000 1.152 180 Y CA 1.940 59.699 58.100 -0.568 0.000 1.136 180 Y CB -0.547 37.260 38.460 -1.087 0.000 0.975 180 Y HN 0.150 nan 8.280 nan 0.000 0.498 181 G N -1.588 107.127 108.800 -0.142 0.000 2.432 181 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 181 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 181 G C 1.851 176.515 174.900 -0.393 0.000 1.135 181 G CA 1.038 45.847 45.100 -0.484 0.000 0.767 181 G HN 0.428 nan 8.290 nan 0.000 0.550 182 S N 0.811 116.362 115.700 -0.249 0.000 2.383 182 S HA -0.051 4.419 4.470 0.000 0.000 0.229 182 S C 2.721 177.326 174.600 0.007 0.000 1.030 182 S CA 1.306 59.455 58.200 -0.085 0.000 1.002 182 S CB -0.262 62.946 63.200 0.014 0.000 0.829 182 S HN 0.601 nan 8.310 nan 0.000 0.467 183 A N 0.544 123.237 122.820 -0.213 0.000 1.874 183 A HA 0.077 4.397 4.320 0.000 0.000 0.214 183 A C 2.283 179.723 177.584 -0.239 0.000 1.189 183 A CA 1.154 53.056 52.037 -0.224 0.000 0.615 183 A CB -0.581 18.116 19.000 -0.504 0.000 0.830 183 A HN 0.346 nan 8.150 nan 0.000 0.443 184 V N -0.321 119.386 119.914 -0.345 0.000 2.599 184 V HA -0.067 4.053 4.120 0.000 0.000 0.245 184 V C 2.403 178.370 176.094 -0.213 0.000 1.046 184 V CA 2.165 64.285 62.300 -0.299 0.000 1.065 184 V CB -0.292 31.322 31.823 -0.348 0.000 0.703 184 V HN 0.667 nan 8.190 nan 0.000 0.464 185 K N -0.427 119.819 120.400 -0.255 0.000 2.214 185 K HA 0.033 4.353 4.320 0.000 0.000 0.201 185 K C 1.896 178.395 176.600 -0.169 0.000 1.049 185 K CA 0.826 56.970 56.287 -0.240 0.000 0.978 185 K CB 0.417 32.650 32.500 -0.445 0.000 0.842 185 K HN 0.213 nan 8.250 nan 0.000 0.474 186 V N 1.069 120.888 119.914 -0.159 0.000 2.300 186 V HA -0.008 4.112 4.120 0.000 0.000 0.241 186 V C 2.336 178.417 176.094 -0.022 0.000 1.034 186 V CA 1.789 64.040 62.300 -0.081 0.000 1.021 186 V CB -0.348 31.437 31.823 -0.064 0.000 0.662 186 V HN 0.428 nan 8.190 nan 0.000 0.458 187 A N -1.051 121.774 122.820 0.008 0.000 1.969 187 A HA -0.116 4.204 4.320 0.000 0.000 0.218 187 A C 1.251 178.799 177.584 -0.059 0.000 1.169 187 A CA 1.044 53.095 52.037 0.023 0.000 0.635 187 A CB -0.423 18.607 19.000 0.050 0.000 0.810 187 A HN 0.607 nan 8.150 nan 0.000 0.445 188 K N -0.749 119.569 120.400 -0.137 0.000 3.419 188 K HA -0.114 4.206 4.320 0.000 0.000 0.272 188 K C -0.465 175.913 176.600 -0.370 0.000 0.973 188 K CA 0.302 56.492 56.287 -0.161 0.000 0.749 188 K CB -2.044 30.433 32.500 -0.039 0.000 1.403 188 K HN 0.266 nan 8.250 nan 0.000 0.456 189 V N 1.444 120.982 119.914 -0.626 0.000 2.720 189 V HA -0.061 4.060 4.120 0.000 0.000 0.307 189 V C 1.317 177.155 176.094 -0.426 0.000 1.071 189 V CA 0.892 62.588 62.300 -1.007 0.000 1.199 189 V CB 0.816 32.275 31.823 -0.606 0.000 0.900 189 V HN 0.537 nan 8.190 nan 0.000 0.494 190 T N 2.599 117.026 114.554 -0.212 0.000 2.943 190 T HA 0.455 4.805 4.350 0.000 0.000 0.284 190 T C -0.319 174.402 174.700 0.034 0.000 1.015 190 T CA -0.809 61.301 62.100 0.018 0.000 1.042 190 T CB 1.211 70.176 68.868 0.162 0.000 1.055 190 T HN 0.617 nan 8.240 nan 0.000 0.500 191 Q N 0.190 120.005 119.800 0.024 0.000 2.263 191 Q HA 0.366 4.707 4.340 0.000 0.000 0.289 191 Q C 1.402 177.430 176.000 0.046 0.000 1.061 191 Q CA 1.474 57.292 55.803 0.026 0.000 0.927 191 Q CB -0.118 28.631 28.738 0.018 0.000 1.154 191 Q HN 1.249 nan 8.270 nan 0.000 0.378 192 G N 2.092 110.920 108.800 0.046 0.000 2.176 192 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 192 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 192 G C 0.089 175.036 174.900 0.077 0.000 0.979 192 G CA 0.304 45.434 45.100 0.051 0.000 0.641 192 G HN 0.787 nan 8.290 nan 0.000 0.530 193 S N -0.630 115.144 115.700 0.123 0.000 2.645 193 S HA 0.713 5.183 4.470 0.000 0.000 0.266 193 S C 0.100 174.804 174.600 0.174 0.000 1.258 193 S CA 0.365 58.682 58.200 0.195 0.000 0.990 193 S CB 1.912 65.358 63.200 0.410 0.000 0.967 193 S HN 0.509 nan 8.310 nan 0.000 0.556 194 T N 1.290 115.953 114.554 0.182 0.000 2.767 194 T HA 0.521 4.871 4.350 0.000 0.000 0.284 194 T C -0.540 174.291 174.700 0.218 0.000 0.973 194 T CA -0.406 61.782 62.100 0.147 0.000 0.996 194 T CB 0.070 68.992 68.868 0.090 0.000 0.927 194 T HN 0.757 nan 8.240 nan 0.000 0.456 195 C N 2.932 122.355 119.300 0.205 0.000 2.493 195 C HA 0.923 5.383 4.460 0.000 0.000 0.326 195 C C 0.450 175.556 174.990 0.195 0.000 1.200 195 C CA -0.819 58.369 59.018 0.282 0.000 1.739 195 C CB 0.700 28.619 27.740 0.298 0.000 2.300 195 C HN 1.005 nan 8.230 nan 0.000 0.500 196 A N 2.094 125.065 122.820 0.251 0.000 2.343 196 A HA 0.817 5.137 4.320 0.000 0.000 0.316 196 A C -1.120 176.642 177.584 0.297 0.000 1.104 196 A CA -0.307 51.821 52.037 0.153 0.000 0.768 196 A CB 0.906 19.970 19.000 0.106 0.000 1.213 196 A HN 0.737 nan 8.150 nan 0.000 0.456 197 V N 2.701 122.685 119.914 0.116 0.000 2.376 197 V HA 0.365 4.485 4.120 0.000 0.000 0.287 197 V C -1.216 174.922 176.094 0.074 0.000 1.015 197 V CA -0.250 62.166 62.300 0.193 0.000 0.834 197 V CB 0.714 32.567 31.823 0.050 0.000 1.001 197 V HN 0.712 nan 8.190 nan 0.000 0.428 198 F N 3.175 123.216 119.950 0.151 0.000 2.390 198 F HA 0.702 5.229 4.527 0.000 0.000 0.361 198 F C 0.982 176.855 175.800 0.122 0.000 1.124 198 F CA 0.135 58.210 58.000 0.124 0.000 1.149 198 F CB 1.297 40.366 39.000 0.115 0.000 1.160 198 F HN 0.775 nan 8.300 nan 0.000 0.501 199 G N 4.116 113.050 108.800 0.224 0.000 3.355 199 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 199 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 199 G C -0.784 174.197 174.900 0.136 0.000 1.097 199 G CA -1.077 44.132 45.100 0.181 0.000 0.881 199 G HN 0.686 nan 8.290 nan 0.000 0.550 200 L N 2.531 123.829 121.223 0.126 0.000 3.218 200 L HA 0.437 4.777 4.340 0.000 0.000 0.279 200 L C 1.595 178.521 176.870 0.093 0.000 1.287 200 L CA 0.044 54.952 54.840 0.112 0.000 1.024 200 L CB 0.255 42.407 42.059 0.154 0.000 1.409 200 L HN 0.786 nan 8.230 nan 0.000 0.580 201 G N -0.415 108.436 108.800 0.084 0.000 2.508 201 G HA2 0.323 4.283 3.960 0.000 0.000 0.278 201 G HA3 0.323 4.283 3.960 0.000 0.000 0.278 201 G C 1.088 176.028 174.900 0.067 0.000 1.389 201 G CA 0.246 45.387 45.100 0.068 0.000 1.050 201 G HN 0.226 nan 8.290 nan 0.000 0.522 202 G N -1.259 107.578 108.800 0.061 0.000 2.469 202 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 202 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 202 G C 1.626 176.572 174.900 0.078 0.000 1.150 202 G CA 1.700 46.843 45.100 0.072 0.000 0.763 202 G HN 0.446 nan 8.290 nan 0.000 0.561 203 V N 1.289 121.245 119.914 0.071 0.000 2.379 203 V HA 0.024 4.144 4.120 0.000 0.000 0.245 203 V C 3.124 179.234 176.094 0.028 0.000 1.044 203 V CA 1.777 64.112 62.300 0.058 0.000 1.036 203 V CB -1.110 30.761 31.823 0.080 0.000 0.664 203 V HN 0.429 nan 8.190 nan 0.000 0.453 204 G N 0.138 108.965 108.800 0.047 0.000 2.422 204 G HA2 -0.189 3.772 3.960 0.000 0.000 0.218 204 G HA3 -0.189 3.772 3.960 0.000 0.000 0.218 204 G C 1.601 176.502 174.900 0.002 0.000 1.146 204 G CA 0.874 45.992 45.100 0.029 0.000 0.769 204 G HN 0.460 nan 8.290 nan 0.000 0.547 205 L N 0.795 122.041 121.223 0.037 0.000 2.093 205 L HA -0.071 4.270 4.340 0.000 0.000 0.208 205 L C 3.161 180.058 176.870 0.045 0.000 1.085 205 L CA 1.142 56.011 54.840 0.049 0.000 0.755 205 L CB -0.353 41.755 42.059 0.081 0.000 0.904 205 L HN 0.161 nan 8.230 nan 0.000 0.435 206 S N -0.492 115.234 115.700 0.043 0.000 2.382 206 S HA -0.140 4.331 4.470 0.000 0.000 0.228 206 S C 2.066 176.594 174.600 -0.119 0.000 1.027 206 S CA 1.084 59.288 58.200 0.008 0.000 0.991 206 S CB -0.228 62.936 63.200 -0.059 0.000 0.823 206 S HN 0.159 nan 8.310 nan 0.000 0.469 207 V N 2.242 122.044 119.914 -0.187 0.000 2.295 207 V HA -0.193 3.927 4.120 0.000 0.000 0.246 207 V C 2.083 177.959 176.094 -0.363 0.000 1.049 207 V CA 1.611 63.682 62.300 -0.381 0.000 1.024 207 V CB -0.667 30.867 31.823 -0.481 0.000 0.648 207 V HN 0.454 nan 8.190 nan 0.000 0.447 208 I N -0.741 119.706 120.570 -0.205 0.000 2.163 208 I HA -0.361 3.809 4.170 0.000 0.000 0.243 208 I C 2.569 178.642 176.117 -0.074 0.000 1.085 208 I CA 2.028 63.252 61.300 -0.126 0.000 1.347 208 I CB -0.362 37.610 38.000 -0.047 0.000 1.044 208 I HN 0.282 nan 8.210 nan 0.000 0.408 209 M N 0.215 119.822 119.600 0.012 0.000 2.106 209 M HA -0.195 4.285 4.480 0.000 0.000 0.259 209 M C 2.331 178.658 176.300 0.044 0.000 1.068 209 M CA 2.218 57.602 55.300 0.139 0.000 1.100 209 M CB -0.909 31.897 32.600 0.342 0.000 1.351 209 M HN 0.416 nan 8.290 nan 0.000 0.404 210 G N -0.883 107.771 108.800 -0.243 0.000 2.403 210 G HA2 -0.170 3.791 3.960 0.000 0.000 0.216 210 G HA3 -0.170 3.791 3.960 0.000 0.000 0.216 210 G C 1.497 176.141 174.900 -0.426 0.000 1.154 210 G CA 0.801 45.469 45.100 -0.721 0.000 0.784 210 G HN 0.463 nan 8.290 nan 0.000 0.538 211 C N 0.123 119.232 119.300 -0.317 0.000 2.429 211 C HA 0.029 4.489 4.460 0.000 0.000 0.277 211 C C 2.744 177.661 174.990 -0.121 0.000 1.262 211 C CA 1.289 60.177 59.018 -0.216 0.000 1.733 211 C CB -0.548 27.086 27.740 -0.176 0.000 2.010 211 C HN 0.567 nan 8.230 nan 0.000 0.483 212 K N 1.076 121.431 120.400 -0.075 0.000 2.057 212 K HA -0.095 4.225 4.320 0.000 0.000 0.206 212 K C 2.095 178.695 176.600 -0.000 0.000 1.050 212 K CA 1.509 57.787 56.287 -0.015 0.000 0.935 212 K CB -0.303 32.210 32.500 0.022 0.000 0.715 212 K HN 0.386 nan 8.250 nan 0.000 0.439 213 A N 0.859 123.681 122.820 0.004 0.000 1.972 213 A HA -0.065 4.255 4.320 0.000 0.000 0.219 213 A C 2.161 179.738 177.584 -0.012 0.000 1.169 213 A CA 1.728 53.793 52.037 0.047 0.000 0.635 213 A CB -0.581 18.505 19.000 0.143 0.000 0.810 213 A HN 0.472 nan 8.150 nan 0.000 0.446 214 A N -1.958 120.809 122.820 -0.089 0.000 2.208 214 A HA 0.411 4.731 4.320 0.000 0.000 0.209 214 A C 1.708 179.263 177.584 -0.049 0.000 1.161 214 A CA 1.209 53.191 52.037 -0.092 0.000 0.782 214 A CB -0.767 18.131 19.000 -0.170 0.000 0.816 214 A HN 1.880 nan 8.150 nan 0.000 0.477 215 G N -1.821 106.963 108.800 -0.026 0.000 2.130 215 G HA2 0.149 4.109 3.960 0.000 0.000 0.216 215 G HA3 0.149 4.109 3.960 0.000 0.000 0.216 215 G C 0.380 175.283 174.900 0.006 0.000 0.999 215 G CA 0.143 45.242 45.100 -0.002 0.000 0.686 215 G HN 1.568 nan 8.290 nan 0.000 0.515 216 A N -0.143 122.676 122.820 -0.002 0.000 2.565 216 A HA 0.676 4.997 4.320 0.000 0.000 0.237 216 A C 1.705 179.308 177.584 0.032 0.000 1.053 216 A CA 1.205 53.259 52.037 0.028 0.000 0.755 216 A CB 0.379 19.395 19.000 0.027 0.000 0.980 216 A HN 1.842 nan 8.150 nan 0.000 0.506 217 A N 3.157 126.004 122.820 0.046 0.000 1.935 217 A HA 0.157 4.477 4.320 0.000 0.000 0.214 217 A C 1.265 178.868 177.584 0.032 0.000 1.178 217 A CA 0.885 52.944 52.037 0.036 0.000 0.640 217 A CB 0.051 19.073 19.000 0.038 0.000 0.825 217 A HN 0.790 nan 8.150 nan 0.000 0.447 218 R N -1.077 119.449 120.500 0.042 0.000 2.621 218 R HA 0.703 5.043 4.340 0.000 0.000 0.292 218 R C -1.716 174.608 176.300 0.039 0.000 0.969 218 R CA -0.335 55.784 56.100 0.032 0.000 0.887 218 R CB 1.857 32.174 30.300 0.030 0.000 1.180 218 R HN 0.237 nan 8.270 nan 0.000 0.450 219 I N 4.545 125.124 120.570 0.015 0.000 2.503 219 I HA 0.329 4.499 4.170 0.000 0.000 0.282 219 I C -0.595 175.507 176.117 -0.026 0.000 1.059 219 I CA -0.412 60.894 61.300 0.010 0.000 1.081 219 I CB 1.689 39.686 38.000 -0.005 0.000 1.210 219 I HN 0.426 nan 8.210 nan 0.000 0.450 220 I N 5.391 125.941 120.570 -0.033 0.000 2.304 220 I HA 0.379 4.549 4.170 0.000 0.000 0.291 220 I C 0.948 176.981 176.117 -0.140 0.000 1.018 220 I CA -0.287 60.955 61.300 -0.098 0.000 1.260 220 I CB 1.233 39.172 38.000 -0.103 0.000 1.390 220 I HN 0.574 nan 8.210 nan 0.000 0.475 221 G N 5.672 114.365 108.800 -0.179 0.000 2.395 221 G HA2 0.542 4.503 3.960 0.000 0.000 0.283 221 G HA3 0.542 4.503 3.960 0.000 0.000 0.283 221 G C -0.624 174.124 174.900 -0.252 0.000 1.178 221 G CA -0.254 44.740 45.100 -0.177 0.000 0.837 221 G HN 0.374 nan 8.290 nan 0.000 0.518 222 V N 2.640 122.423 119.914 -0.219 0.000 2.531 222 V HA 0.585 4.705 4.120 0.000 0.000 0.301 222 V C -0.876 175.256 176.094 0.063 0.000 1.034 222 V CA -0.736 61.442 62.300 -0.203 0.000 0.865 222 V CB 1.807 33.232 31.823 -0.664 0.000 0.995 222 V HN 0.808 nan 8.190 nan 0.000 0.424 223 D N 2.384 122.941 120.400 0.261 0.000 2.706 223 D HA 0.333 4.973 4.640 0.000 0.000 0.225 223 D C 0.441 176.877 176.300 0.227 0.000 1.241 223 D CA -0.472 53.688 54.000 0.266 0.000 0.784 223 D CB 2.470 43.447 40.800 0.294 0.000 1.521 223 D HN 0.517 nan 8.370 nan 0.000 0.461 224 I N -0.310 120.338 120.570 0.131 0.000 3.428 224 I HA 0.225 4.395 4.170 0.000 0.000 0.286 224 I C 0.456 176.562 176.117 -0.018 0.000 1.287 224 I CA 0.093 61.441 61.300 0.079 0.000 1.396 224 I CB -0.031 38.019 38.000 0.083 0.000 1.062 224 I HN -0.042 nan 8.210 nan 0.000 0.471 225 N N 2.932 121.587 118.700 -0.076 0.000 2.609 225 N HA 0.115 4.855 4.740 0.000 0.000 0.234 225 N C 0.931 176.171 175.510 -0.451 0.000 1.001 225 N CA -0.427 52.519 53.050 -0.172 0.000 0.926 225 N CB 1.025 39.459 38.487 -0.088 0.000 1.130 225 N HN 0.405 nan 8.380 nan 0.000 0.510 226 K N 1.563 121.601 120.400 -0.603 0.000 2.281 226 K HA -0.106 4.214 4.320 0.000 0.000 0.203 226 K C 0.032 176.195 176.600 -0.728 0.000 1.046 226 K CA 1.144 56.754 56.287 -1.129 0.000 0.938 226 K CB 0.193 32.347 32.500 -0.576 0.000 0.737 226 K HN 0.205 nan 8.250 nan 0.000 0.458 227 D N 1.460 121.648 120.400 -0.353 0.000 2.309 227 D HA -0.092 4.548 4.640 0.000 0.000 0.212 227 D C 1.281 177.519 176.300 -0.103 0.000 0.968 227 D CA 0.870 54.771 54.000 -0.165 0.000 0.882 227 D CB 0.093 40.838 40.800 -0.093 0.000 0.918 227 D HN 0.279 nan 8.370 nan 0.000 0.503 228 K N -0.087 120.227 120.400 -0.144 0.000 2.418 228 K HA 0.019 4.339 4.320 0.000 0.000 0.195 228 K C 1.533 178.255 176.600 0.203 0.000 1.035 228 K CA 0.040 56.344 56.287 0.028 0.000 1.003 228 K CB -0.041 32.495 32.500 0.060 0.000 0.793 228 K HN 0.167 nan 8.250 nan 0.000 0.494 229 F N 1.649 121.612 119.950 0.023 0.000 2.146 229 F HA -0.049 4.478 4.527 0.000 0.000 0.298 229 F C 2.515 178.326 175.800 0.019 0.000 1.096 229 F CA 0.311 58.323 58.000 0.019 0.000 1.275 229 F CB -1.318 37.693 39.000 0.018 0.000 1.008 229 F HN -0.014 nan 8.300 nan 0.000 0.480 230 A N 0.158 123.105 122.820 0.213 0.000 1.865 230 A HA -0.272 4.048 4.320 0.000 0.000 0.217 230 A C 2.263 179.906 177.584 0.098 0.000 1.191 230 A CA 2.261 54.373 52.037 0.125 0.000 0.623 230 A CB -0.758 18.292 19.000 0.084 0.000 0.826 230 A HN 0.222 nan 8.150 nan 0.000 0.444 231 K N 0.197 120.653 120.400 0.095 0.000 2.057 231 K HA 0.014 4.334 4.320 0.000 0.000 0.207 231 K C 1.980 178.629 176.600 0.082 0.000 1.049 231 K CA 1.730 58.065 56.287 0.080 0.000 0.931 231 K CB -0.699 31.845 32.500 0.074 0.000 0.714 231 K HN 0.333 nan 8.250 nan 0.000 0.440 232 A N 1.144 124.025 122.820 0.101 0.000 1.908 232 A HA -0.227 4.093 4.320 0.000 0.000 0.218 232 A C 1.987 179.599 177.584 0.047 0.000 1.181 232 A CA 2.070 54.153 52.037 0.077 0.000 0.627 232 A CB -0.514 18.540 19.000 0.091 0.000 0.818 232 A HN 0.408 nan 8.150 nan 0.000 0.445 233 K N -0.447 119.982 120.400 0.048 0.000 2.057 233 K HA -0.171 4.149 4.320 0.000 0.000 0.207 233 K C 1.945 178.567 176.600 0.037 0.000 1.049 233 K CA 1.576 57.881 56.287 0.029 0.000 0.931 233 K CB -0.248 32.270 32.500 0.029 0.000 0.714 233 K HN 0.633 nan 8.250 nan 0.000 0.440 234 E N 0.510 120.739 120.200 0.048 0.000 2.130 234 E HA -0.176 4.174 4.350 0.000 0.000 0.196 234 E C 1.825 178.456 176.600 0.052 0.000 0.998 234 E CA 1.700 58.129 56.400 0.047 0.000 0.806 234 E CB -0.042 29.689 29.700 0.050 0.000 0.738 234 E HN 0.267 nan 8.360 nan 0.000 0.459 235 V N -4.174 115.775 119.914 0.059 0.000 3.647 235 V HA 0.442 4.562 4.120 0.000 0.000 0.279 235 V C 1.147 177.276 176.094 0.058 0.000 1.314 235 V CA 0.613 62.956 62.300 0.071 0.000 1.125 235 V CB 0.617 32.494 31.823 0.090 0.000 0.907 235 V HN 0.270 nan 8.190 nan 0.000 0.434 236 G N -0.577 108.246 108.800 0.038 0.000 2.870 236 G HA2 0.167 4.127 3.960 0.000 0.000 0.216 236 G HA3 0.167 4.127 3.960 0.000 0.000 0.216 236 G C 0.343 175.247 174.900 0.007 0.000 0.973 236 G CA -0.029 45.086 45.100 0.025 0.000 0.807 236 G HN 1.235 nan 8.290 nan 0.000 0.573 237 A N 1.117 123.937 122.820 -0.001 0.000 2.488 237 A HA 0.577 4.897 4.320 0.000 0.000 0.249 237 A C 1.629 179.197 177.584 -0.027 0.000 1.083 237 A CA 1.479 53.502 52.037 -0.025 0.000 0.768 237 A CB 0.312 19.286 19.000 -0.043 0.000 1.017 237 A HN 1.188 nan 8.150 nan 0.000 0.496 238 T N 0.014 114.548 114.554 -0.033 0.000 3.035 238 T HA 0.213 4.563 4.350 0.000 0.000 0.259 238 T C 0.420 175.091 174.700 -0.050 0.000 1.078 238 T CA 0.966 63.049 62.100 -0.028 0.000 1.132 238 T CB -0.090 68.769 68.868 -0.014 0.000 0.900 238 T HN 0.727 nan 8.240 nan 0.000 0.480 239 E N -0.854 119.295 120.200 -0.085 0.000 2.390 239 E HA 0.590 4.940 4.350 0.000 0.000 0.277 239 E C -1.665 174.795 176.600 -0.232 0.000 0.939 239 E CA -1.034 55.290 56.400 -0.127 0.000 0.769 239 E CB 2.318 31.959 29.700 -0.099 0.000 1.251 239 E HN 0.160 nan 8.360 nan 0.000 0.450 240 C N 1.411 120.481 119.300 -0.384 0.000 2.563 240 C HA 0.748 5.208 4.460 0.000 0.000 0.314 240 C C -0.525 174.066 174.990 -0.665 0.000 1.199 240 C CA -0.711 57.861 59.018 -0.742 0.000 1.564 240 C CB 1.024 27.833 27.740 -1.553 0.000 2.173 240 C HN 0.551 nan 8.230 nan 0.000 0.485 241 V N 0.910 120.536 119.914 -0.480 0.000 2.735 241 V HA 0.709 4.829 4.120 0.000 0.000 0.310 241 V C -0.890 175.313 176.094 0.182 0.000 1.061 241 V CA -0.438 61.822 62.300 -0.068 0.000 0.913 241 V CB 1.954 33.767 31.823 -0.016 0.000 1.005 241 V HN 0.826 nan 8.190 nan 0.000 0.428 242 N N 4.034 122.985 118.700 0.418 0.000 2.476 242 N HA 0.539 5.279 4.740 0.000 0.000 0.257 242 N C -2.012 173.714 175.510 0.360 0.000 0.970 242 N CA -2.351 50.952 53.050 0.422 0.000 0.938 242 N CB 2.179 40.893 38.487 0.377 0.000 1.144 242 N HN 0.370 nan 8.380 nan 0.000 0.500 243 P HA -0.146 nan 4.420 nan 0.000 0.218 243 P C 0.821 178.280 177.300 0.265 0.000 1.146 243 P CA 1.321 64.571 63.100 0.249 0.000 0.813 243 P CB 0.386 32.192 31.700 0.177 0.000 0.778 244 Q N -0.988 118.929 119.800 0.195 0.000 2.291 244 Q HA -0.150 4.191 4.340 0.000 0.000 0.206 244 Q C 1.132 177.192 176.000 0.099 0.000 0.976 244 Q CA 0.982 56.861 55.803 0.127 0.000 0.875 244 Q CB -0.347 28.441 28.738 0.084 0.000 0.927 244 Q HN 0.303 nan 8.270 nan 0.000 0.450 245 D N -1.079 119.382 120.400 0.102 0.000 2.347 245 D HA -0.033 4.607 4.640 0.000 0.000 0.213 245 D C -0.465 175.705 176.300 -0.218 0.000 0.985 245 D CA 0.735 54.673 54.000 -0.103 0.000 0.879 245 D CB 0.222 40.872 40.800 -0.250 0.000 0.919 245 D HN 0.158 nan 8.370 nan 0.000 0.526 246 Y N 0.011 120.335 120.300 0.040 0.000 2.446 246 Y HA 0.322 4.872 4.550 0.000 0.000 0.338 246 Y C 1.414 177.331 175.900 0.029 0.000 1.055 246 Y CA -0.780 57.339 58.100 0.032 0.000 1.101 246 Y CB 1.513 39.992 38.460 0.033 0.000 1.221 246 Y HN -0.400 nan 8.280 nan 0.000 0.460 247 K N 1.520 122.022 120.400 0.170 0.000 2.404 247 K HA 0.082 4.402 4.320 0.000 0.000 0.194 247 K C -0.292 176.368 176.600 0.100 0.000 1.023 247 K CA 0.196 56.545 56.287 0.104 0.000 1.094 247 K CB 0.176 32.716 32.500 0.066 0.000 0.841 247 K HN 0.556 nan 8.250 nan 0.000 0.523 248 K N 0.573 121.051 120.400 0.130 0.000 2.443 248 K HA 0.447 4.767 4.320 0.000 0.000 0.251 248 K C -3.154 173.476 176.600 0.050 0.000 0.972 248 K CA -2.316 54.016 56.287 0.074 0.000 0.833 248 K CB 1.201 33.734 32.500 0.055 0.000 1.317 248 K HN -0.348 nan 8.250 nan 0.000 0.441 249 P HA 0.007 nan 4.420 nan 0.000 0.265 249 P C 0.438 177.720 177.300 -0.030 0.000 1.193 249 P CA -0.322 62.784 63.100 0.010 0.000 0.765 249 P CB 0.355 32.056 31.700 0.001 0.000 0.823 250 I N 2.893 123.454 120.570 -0.015 0.000 2.567 250 I HA -0.267 3.903 4.170 0.000 0.000 0.257 250 I C 2.144 178.242 176.117 -0.031 0.000 1.184 250 I CA 1.468 62.728 61.300 -0.067 0.000 1.451 250 I CB -0.551 37.464 38.000 0.026 0.000 1.089 250 I HN 0.430 nan 8.210 nan 0.000 0.441 251 Q N -0.381 119.427 119.800 0.014 0.000 2.124 251 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 251 Q C 1.870 177.847 176.000 -0.039 0.000 0.977 251 Q CA 1.816 57.623 55.803 0.007 0.000 0.850 251 Q CB -0.691 28.034 28.738 -0.022 0.000 0.901 251 Q HN 0.559 nan 8.270 nan 0.000 0.429 252 E N 0.843 121.010 120.200 -0.055 0.000 2.072 252 E HA -0.124 4.226 4.350 0.000 0.000 0.191 252 E C 2.196 178.745 176.600 -0.086 0.000 0.985 252 E CA 1.313 57.676 56.400 -0.061 0.000 0.801 252 E CB 0.033 29.705 29.700 -0.046 0.000 0.750 252 E HN 0.177 nan 8.360 nan 0.000 0.452 253 V N 1.517 121.341 119.914 -0.150 0.000 2.252 253 V HA -0.296 3.824 4.120 0.000 0.000 0.249 253 V C 2.321 178.322 176.094 -0.155 0.000 1.056 253 V CA 1.699 63.862 62.300 -0.229 0.000 1.022 253 V CB -0.485 30.996 31.823 -0.571 0.000 0.641 253 V HN 0.264 nan 8.190 nan 0.000 0.445 254 L N -0.627 120.520 121.223 -0.127 0.000 2.093 254 L HA -0.142 4.198 4.340 0.000 0.000 0.208 254 L C 2.620 179.457 176.870 -0.055 0.000 1.085 254 L CA 1.798 56.589 54.840 -0.081 0.000 0.755 254 L CB -0.913 41.125 42.059 -0.034 0.000 0.904 254 L HN 0.333 nan 8.230 nan 0.000 0.435 255 T N -0.660 113.862 114.554 -0.054 0.000 2.746 255 T HA -0.190 4.160 4.350 0.000 0.000 0.267 255 T C 1.745 176.417 174.700 -0.046 0.000 1.039 255 T CA 1.434 63.502 62.100 -0.054 0.000 1.142 255 T CB -0.123 68.709 68.868 -0.061 0.000 0.866 255 T HN 0.393 nan 8.240 nan 0.000 0.444 256 E N 0.548 120.721 120.200 -0.045 0.000 2.107 256 E HA 0.018 4.368 4.350 0.000 0.000 0.191 256 E C 2.219 178.804 176.600 -0.025 0.000 0.982 256 E CA 0.834 57.215 56.400 -0.031 0.000 0.809 256 E CB -0.171 29.514 29.700 -0.026 0.000 0.756 256 E HN 0.445 nan 8.360 nan 0.000 0.459 257 M N 0.494 120.074 119.600 -0.033 0.000 2.159 257 M HA -0.122 4.358 4.480 0.000 0.000 0.263 257 M C 2.067 178.357 176.300 -0.017 0.000 1.063 257 M CA 1.430 56.715 55.300 -0.025 0.000 1.110 257 M CB -0.028 32.547 32.600 -0.042 0.000 1.374 257 M HN 0.062 nan 8.290 nan 0.000 0.411 258 S N -1.099 114.589 115.700 -0.020 0.000 2.577 258 S HA 0.150 4.620 4.470 0.000 0.000 0.219 258 S C 0.146 174.743 174.600 -0.006 0.000 0.962 258 S CA -0.229 57.966 58.200 -0.008 0.000 0.921 258 S CB -0.693 62.501 63.200 -0.010 0.000 0.789 258 S HN 0.607 nan 8.310 nan 0.000 0.497 259 N N 1.043 119.737 118.700 -0.011 0.000 2.740 259 N HA -0.119 4.621 4.740 0.000 0.000 0.248 259 N C 0.545 176.046 175.510 -0.016 0.000 1.062 259 N CA 0.428 53.473 53.050 -0.008 0.000 0.704 259 N CB -1.542 36.948 38.487 0.004 0.000 0.968 259 N HN 0.884 nan 8.380 nan 0.000 0.547 260 G N -2.005 106.773 108.800 -0.035 0.000 2.164 260 G HA2 0.406 4.366 3.960 0.000 0.000 0.154 260 G HA3 0.406 4.366 3.960 0.000 0.000 0.154 260 G C 0.335 175.177 174.900 -0.096 0.000 1.014 260 G CA 0.016 45.081 45.100 -0.059 0.000 0.683 260 G HN 1.430 nan 8.290 nan 0.000 0.500 261 G N -1.919 106.831 108.800 -0.083 0.000 2.528 261 G HA2 0.511 4.472 3.960 0.000 0.000 0.681 261 G HA3 0.511 4.472 3.960 0.000 0.000 0.681 261 G C -0.020 174.828 174.900 -0.087 0.000 1.340 261 G CA 0.142 45.176 45.100 -0.110 0.000 0.855 261 G HN 1.903 nan 8.290 nan 0.000 0.649 262 V N -0.732 119.142 119.914 -0.067 0.000 3.083 262 V HA 0.605 4.725 4.120 0.000 0.000 0.306 262 V C 1.060 177.109 176.094 -0.075 0.000 1.077 262 V CA 0.594 62.880 62.300 -0.023 0.000 1.073 262 V CB 1.572 33.415 31.823 0.033 0.000 1.081 262 V HN 0.711 nan 8.190 nan 0.000 0.474 263 D N 0.713 121.085 120.400 -0.045 0.000 2.137 263 D HA 0.092 4.732 4.640 0.000 0.000 0.202 263 D C -0.105 175.795 176.300 -0.667 0.000 0.970 263 D CA 1.873 55.700 54.000 -0.287 0.000 0.837 263 D CB 0.131 40.796 40.800 -0.226 0.000 0.981 263 D HN 0.567 nan 8.370 nan 0.000 0.475 264 F N 0.028 119.991 119.950 0.021 0.000 2.557 264 F HA 0.234 4.761 4.527 0.000 0.000 0.316 264 F C 0.053 175.792 175.800 -0.102 0.000 1.141 264 F CA -0.987 56.962 58.000 -0.086 0.000 0.922 264 F CB 2.057 41.052 39.000 -0.008 0.000 1.194 264 F HN -0.317 nan 8.300 nan 0.000 0.443 265 S N 1.711 117.336 115.700 -0.126 0.000 2.600 265 S HA 0.889 5.359 4.470 0.000 0.000 0.300 265 S C -1.386 173.016 174.600 -0.330 0.000 1.087 265 S CA -0.679 57.514 58.200 -0.011 0.000 0.965 265 S CB 1.849 65.118 63.200 0.115 0.000 1.089 265 S HN 0.323 nan 8.310 nan 0.000 0.496 266 F N 0.419 120.519 119.950 0.250 0.000 2.557 266 F HA 0.476 5.003 4.527 0.000 0.000 0.316 266 F C 0.144 176.087 175.800 0.238 0.000 1.141 266 F CA -0.654 57.463 58.000 0.195 0.000 0.922 266 F CB 1.940 41.024 39.000 0.140 0.000 1.194 266 F HN 0.603 nan 8.300 nan 0.000 0.443 267 E N 2.975 123.340 120.200 0.276 0.000 2.115 267 E HA 0.418 4.768 4.350 0.000 0.000 0.282 267 E C -0.806 175.927 176.600 0.222 0.000 0.987 267 E CA -0.117 56.404 56.400 0.202 0.000 0.797 267 E CB 1.539 31.284 29.700 0.074 0.000 1.086 267 E HN 0.516 nan 8.360 nan 0.000 0.397 268 V N 6.470 126.530 119.914 0.243 0.000 2.727 268 V HA 0.235 4.355 4.120 0.000 0.000 0.336 268 V C 0.752 176.952 176.094 0.177 0.000 1.228 268 V CA -0.086 62.329 62.300 0.192 0.000 1.270 268 V CB -0.429 31.497 31.823 0.172 0.000 1.486 268 V HN 0.608 nan 8.190 nan 0.000 0.638 269 I N 0.405 121.079 120.570 0.173 0.000 3.669 269 I HA 0.594 4.764 4.170 0.000 0.000 0.255 269 I C 1.538 177.755 176.117 0.167 0.000 1.144 269 I CA 0.680 62.080 61.300 0.167 0.000 1.447 269 I CB 0.627 38.729 38.000 0.169 0.000 1.622 269 I HN 0.440 nan 8.210 nan 0.000 0.435 270 G N 2.479 111.356 108.800 0.128 0.000 2.337 270 G HA2 -0.102 3.858 3.960 0.000 0.000 0.134 270 G HA3 -0.102 3.858 3.960 0.000 0.000 0.134 270 G C -0.297 174.631 174.900 0.046 0.000 1.052 270 G CA -0.690 44.465 45.100 0.093 0.000 0.737 270 G HN 0.235 nan 8.290 nan 0.000 0.485 271 R N -0.517 120.012 120.500 0.048 0.000 2.621 271 R HA 0.610 4.950 4.340 0.000 0.000 0.292 271 R C 1.491 177.805 176.300 0.022 0.000 0.969 271 R CA -1.018 55.102 56.100 0.032 0.000 0.887 271 R CB 1.455 31.783 30.300 0.047 0.000 1.180 271 R HN 0.071 nan 8.270 nan 0.000 0.450 272 L N 1.545 122.778 121.223 0.016 0.000 2.042 272 L HA -0.261 4.079 4.340 0.000 0.000 0.210 272 L C 1.945 178.830 176.870 0.024 0.000 1.076 272 L CA 1.619 56.473 54.840 0.024 0.000 0.749 272 L CB -0.461 41.610 42.059 0.019 0.000 0.893 272 L HN 0.775 nan 8.230 nan 0.000 0.432 273 D N -0.482 119.925 120.400 0.012 0.000 2.144 273 D HA -0.191 4.449 4.640 0.000 0.000 0.199 273 D C 1.902 178.179 176.300 -0.039 0.000 0.984 273 D CA 1.999 55.997 54.000 -0.003 0.000 0.834 273 D CB -0.799 40.006 40.800 0.008 0.000 0.955 273 D HN 0.401 nan 8.370 nan 0.000 0.465 274 T N -1.821 112.707 114.554 -0.043 0.000 2.951 274 T HA 0.013 4.363 4.350 0.000 0.000 0.268 274 T C 2.254 176.814 174.700 -0.232 0.000 1.073 274 T CA 0.613 62.624 62.100 -0.149 0.000 1.134 274 T CB -0.388 68.445 68.868 -0.059 0.000 0.884 274 T HN 0.062 nan 8.240 nan 0.000 0.479 275 M N 0.885 120.446 119.600 -0.065 0.000 2.086 275 M HA -0.049 4.431 4.480 0.000 0.000 0.261 275 M C 2.439 178.756 176.300 0.027 0.000 1.067 275 M CA 1.335 56.663 55.300 0.048 0.000 1.116 275 M CB -0.528 32.169 32.600 0.162 0.000 1.348 275 M HN 0.149 nan 8.290 nan 0.000 0.407 276 V N -0.332 119.569 119.914 -0.021 0.000 2.307 276 V HA -0.246 3.874 4.120 0.000 0.000 0.245 276 V C 2.299 178.250 176.094 -0.238 0.000 1.045 276 V CA 2.259 64.479 62.300 -0.134 0.000 1.024 276 V CB -1.172 30.608 31.823 -0.072 0.000 0.651 276 V HN 0.487 nan 8.190 nan 0.000 0.449 277 T N 0.551 114.969 114.554 -0.226 0.000 2.665 277 T HA -0.231 4.119 4.350 0.000 0.000 0.268 277 T C 2.056 176.536 174.700 -0.367 0.000 1.035 277 T CA 1.898 63.846 62.100 -0.253 0.000 1.151 277 T CB -0.478 68.252 68.868 -0.230 0.000 0.862 277 T HN 0.585 nan 8.240 nan 0.000 0.438 278 A N 1.061 123.518 122.820 -0.606 0.000 1.902 278 A HA -0.010 4.311 4.320 0.000 0.000 0.217 278 A C 2.248 179.657 177.584 -0.291 0.000 1.181 278 A CA 1.383 53.073 52.037 -0.579 0.000 0.623 278 A CB -0.833 17.817 19.000 -0.583 0.000 0.818 278 A HN 0.416 nan 8.150 nan 0.000 0.443 279 L N 0.167 121.167 121.223 -0.372 0.000 2.012 279 L HA -0.142 4.198 4.340 0.000 0.000 0.210 279 L C 2.493 179.128 176.870 -0.391 0.000 1.073 279 L CA 2.732 57.251 54.840 -0.535 0.000 0.748 279 L CB -0.717 40.701 42.059 -1.069 0.000 0.891 279 L HN 0.289 nan 8.230 nan 0.000 0.431 280 S N -1.083 114.421 115.700 -0.326 0.000 2.399 280 S HA -0.213 4.258 4.470 0.000 0.000 0.231 280 S C 2.059 176.557 174.600 -0.170 0.000 1.022 280 S CA 1.300 59.358 58.200 -0.236 0.000 0.983 280 S CB -0.946 62.143 63.200 -0.185 0.000 0.803 280 S HN 0.833 nan 8.310 nan 0.000 0.480 281 C N 1.606 120.833 119.300 -0.122 0.000 2.539 281 C HA 0.334 4.794 4.460 0.000 0.000 0.268 281 C C 1.598 176.541 174.990 -0.078 0.000 1.395 281 C CA -1.283 57.703 59.018 -0.053 0.000 1.757 281 C CB -2.353 25.432 27.740 0.074 0.000 1.851 281 C HN 0.676 nan 8.230 nan 0.000 0.545 282 C N 1.307 120.528 119.300 -0.132 0.000 2.604 282 C HA 0.391 4.851 4.460 0.000 0.000 0.396 282 C C 0.644 175.491 174.990 -0.239 0.000 1.282 282 C CA -0.511 58.404 59.018 -0.172 0.000 2.292 282 C CB 0.007 27.632 27.740 -0.192 0.000 2.633 282 C HN 0.685 nan 8.230 nan 0.000 0.620 283 Q N 2.053 121.663 119.800 -0.316 0.000 2.286 283 Q HA -0.005 4.335 4.340 0.000 0.000 0.290 283 Q C 1.464 177.194 176.000 -0.450 0.000 1.049 283 Q CA 1.016 56.547 55.803 -0.453 0.000 0.923 283 Q CB 0.720 28.980 28.738 -0.797 0.000 1.183 283 Q HN 1.030 nan 8.270 nan 0.000 0.383 284 E N 3.113 123.105 120.200 -0.346 0.000 2.204 284 E HA -0.187 4.164 4.350 0.000 0.000 0.195 284 E C 0.918 177.372 176.600 -0.243 0.000 0.990 284 E CA 1.316 57.562 56.400 -0.257 0.000 0.821 284 E CB 0.014 29.602 29.700 -0.188 0.000 0.750 284 E HN 0.574 nan 8.360 nan 0.000 0.477 285 A N 0.415 123.044 122.820 -0.319 0.000 2.014 285 A HA 0.067 4.387 4.320 0.000 0.000 0.210 285 A C 1.190 178.717 177.584 -0.094 0.000 1.188 285 A CA 0.679 52.609 52.037 -0.178 0.000 0.731 285 A CB -0.147 18.798 19.000 -0.092 0.000 0.858 285 A HN 0.547 nan 8.150 nan 0.000 0.464 286 Y N -3.173 117.062 120.300 -0.108 0.000 2.729 286 Y HA 0.515 5.065 4.550 0.000 0.000 0.266 286 Y C 0.669 176.450 175.900 -0.198 0.000 1.064 286 Y CA -1.131 56.892 58.100 -0.128 0.000 1.251 286 Y CB -0.796 37.595 38.460 -0.115 0.000 1.379 286 Y HN 0.102 nan 8.280 nan 0.000 0.569 287 G N 1.373 109.999 108.800 -0.290 0.000 2.544 287 G HA2 0.453 4.414 3.960 0.000 0.000 0.242 287 G HA3 0.453 4.414 3.960 0.000 0.000 0.242 287 G C -0.990 173.777 174.900 -0.222 0.000 1.247 287 G CA -0.104 44.824 45.100 -0.287 0.000 0.840 287 G HN 0.119 nan 8.290 nan 0.000 0.578 288 V N 0.342 120.096 119.914 -0.266 0.000 2.588 288 V HA 0.605 4.726 4.120 0.000 0.000 0.304 288 V C -0.013 176.007 176.094 -0.122 0.000 1.042 288 V CA -0.731 61.493 62.300 -0.126 0.000 0.877 288 V CB 1.846 33.665 31.823 -0.007 0.000 0.996 288 V HN 0.801 nan 8.190 nan 0.000 0.425 289 S N 3.316 118.978 115.700 -0.063 0.000 2.502 289 S HA 0.794 5.265 4.470 0.000 0.000 0.304 289 S C -1.011 173.626 174.600 0.061 0.000 1.097 289 S CA -0.433 57.730 58.200 -0.060 0.000 1.045 289 S CB 1.602 64.754 63.200 -0.080 0.000 1.019 289 S HN 0.485 nan 8.310 nan 0.000 0.481 290 V N 6.226 126.084 119.914 -0.094 0.000 2.448 290 V HA 0.495 4.615 4.120 0.000 0.000 0.295 290 V C -0.253 175.886 176.094 0.074 0.000 1.025 290 V CA -0.696 61.597 62.300 -0.012 0.000 0.859 290 V CB 1.529 33.324 31.823 -0.046 0.000 0.988 290 V HN 0.825 nan 8.190 nan 0.000 0.431 291 I N 4.798 125.394 120.570 0.043 0.000 2.352 291 I HA 0.234 4.404 4.170 0.000 0.000 0.290 291 I C 0.734 176.878 176.117 0.045 0.000 1.036 291 I CA 0.031 61.354 61.300 0.038 0.000 1.336 291 I CB 1.473 39.430 38.000 -0.072 0.000 1.407 291 I HN 0.408 nan 8.210 nan 0.000 0.497 292 V N 5.020 124.994 119.914 0.100 0.000 3.151 292 V HA 0.162 4.282 4.120 0.000 0.000 0.241 292 V C 1.311 177.462 176.094 0.096 0.000 1.173 292 V CA 0.256 62.617 62.300 0.102 0.000 1.154 292 V CB 0.097 32.006 31.823 0.143 0.000 0.898 292 V HN 0.857 nan 8.190 nan 0.000 0.473 293 G N 0.694 109.557 108.800 0.106 0.000 2.491 293 G HA2 0.362 4.322 3.960 0.000 0.000 0.242 293 G HA3 0.362 4.322 3.960 0.000 0.000 0.242 293 G C -0.501 174.450 174.900 0.085 0.000 1.266 293 G CA 0.023 45.193 45.100 0.118 0.000 0.844 293 G HN 0.104 nan 8.290 nan 0.000 0.571 294 V N 5.238 125.226 119.914 0.123 0.000 2.364 294 V HA 0.273 4.393 4.120 0.000 0.000 0.272 294 V C -1.421 174.640 176.094 -0.055 0.000 1.036 294 V CA -1.150 61.183 62.300 0.054 0.000 0.880 294 V CB 1.286 33.191 31.823 0.137 0.000 0.991 294 V HN 0.692 nan 8.190 nan 0.000 0.460 295 P HA 0.404 nan 4.420 nan 0.000 0.278 295 P C -2.856 174.370 177.300 -0.125 0.000 1.258 295 P CA -2.190 60.861 63.100 -0.081 0.000 0.811 295 P CB 0.334 32.002 31.700 -0.052 0.000 1.063 296 P HA 0.122 nan 4.420 nan 0.000 0.271 296 P C -0.383 176.879 177.300 -0.064 0.000 1.216 296 P CA 0.152 63.192 63.100 -0.101 0.000 0.776 296 P CB -0.069 31.591 31.700 -0.066 0.000 0.881 297 D N 1.877 122.244 120.400 -0.054 0.000 2.583 297 D HA -0.026 4.614 4.640 0.000 0.000 0.232 297 D C 0.071 176.357 176.300 -0.024 0.000 1.128 297 D CA 1.153 55.134 54.000 -0.031 0.000 0.859 297 D CB -0.071 40.718 40.800 -0.019 0.000 1.169 297 D HN 0.327 nan 8.370 nan 0.000 0.481 298 S N 0.695 116.382 115.700 -0.020 0.000 3.380 298 S HA -0.221 4.250 4.470 0.000 0.000 0.300 298 S C -0.190 174.400 174.600 -0.016 0.000 1.255 298 S CA 0.474 58.664 58.200 -0.016 0.000 0.963 298 S CB -1.037 62.157 63.200 -0.010 0.000 1.106 298 S HN 0.677 nan 8.310 nan 0.000 0.629 299 Q N 1.193 120.981 119.800 -0.021 0.000 2.271 299 Q HA 0.403 4.743 4.340 0.000 0.000 0.258 299 Q C 0.039 176.029 176.000 -0.017 0.000 0.936 299 Q CA -0.106 55.687 55.803 -0.016 0.000 0.909 299 Q CB 0.933 29.661 28.738 -0.017 0.000 1.253 299 Q HN 0.525 nan 8.270 nan 0.000 0.440 300 N N 1.883 120.576 118.700 -0.010 0.000 2.473 300 N HA 0.328 5.068 4.740 0.000 0.000 0.291 300 N C -0.323 175.190 175.510 0.005 0.000 1.083 300 N CA -0.531 52.514 53.050 -0.007 0.000 0.951 300 N CB 1.000 39.485 38.487 -0.004 0.000 1.164 300 N HN 0.276 nan 8.380 nan 0.000 0.480 301 L N -0.248 120.984 121.223 0.015 0.000 2.454 301 L HA 0.608 4.948 4.340 0.000 0.000 0.256 301 L C 0.327 177.226 176.870 0.049 0.000 1.136 301 L CA -0.352 54.513 54.840 0.042 0.000 0.804 301 L CB 0.888 42.998 42.059 0.084 0.000 1.181 301 L HN 0.299 nan 8.230 nan 0.000 0.469 302 S N 1.425 117.154 115.700 0.049 0.000 2.519 302 S HA 0.891 5.361 4.470 0.000 0.000 0.309 302 S C -0.645 173.978 174.600 0.039 0.000 1.100 302 S CA -0.663 57.560 58.200 0.038 0.000 1.059 302 S CB 0.722 63.933 63.200 0.018 0.000 1.008 302 S HN 0.871 nan 8.310 nan 0.000 0.478 303 M N 2.980 122.605 119.600 0.041 0.000 2.578 303 M HA 0.597 5.077 4.480 0.000 0.000 0.276 303 M C -1.258 175.037 176.300 -0.008 0.000 1.245 303 M CA -0.769 54.535 55.300 0.007 0.000 0.871 303 M CB 1.121 33.729 32.600 0.014 0.000 1.722 303 M HN 0.391 nan 8.290 nan 0.000 0.473 304 N N 2.240 120.912 118.700 -0.046 0.000 2.414 304 N HA 0.442 5.183 4.740 0.000 0.000 0.256 304 N C -2.049 173.429 175.510 -0.052 0.000 1.029 304 N CA -1.918 51.106 53.050 -0.044 0.000 0.948 304 N CB 1.255 39.709 38.487 -0.055 0.000 1.102 304 N HN 0.568 nan 8.380 nan 0.000 0.496 305 P HA -0.093 nan 4.420 nan 0.000 0.231 305 P C 1.357 178.634 177.300 -0.040 0.000 1.158 305 P CA 0.598 63.687 63.100 -0.018 0.000 0.763 305 P CB 0.284 31.986 31.700 0.004 0.000 0.805 306 M N -0.793 118.777 119.600 -0.050 0.000 2.358 306 M HA -0.043 4.437 4.480 0.000 0.000 0.264 306 M C 2.035 178.284 176.300 -0.084 0.000 1.064 306 M CA 1.000 56.266 55.300 -0.057 0.000 1.093 306 M CB -1.367 31.201 32.600 -0.053 0.000 1.401 306 M HN 0.026 nan 8.290 nan 0.000 0.440 307 L N -0.888 120.267 121.223 -0.114 0.000 2.131 307 L HA -0.210 4.130 4.340 0.000 0.000 0.210 307 L C 2.144 178.919 176.870 -0.159 0.000 1.092 307 L CA 0.897 55.638 54.840 -0.166 0.000 0.759 307 L CB -0.544 41.369 42.059 -0.245 0.000 0.903 307 L HN 0.278 nan 8.230 nan 0.000 0.435 308 L N -1.548 119.609 121.223 -0.111 0.000 2.221 308 L HA -0.096 4.245 4.340 0.000 0.000 0.202 308 L C 2.358 179.199 176.870 -0.049 0.000 1.074 308 L CA 0.197 54.996 54.840 -0.068 0.000 0.795 308 L CB -0.338 41.717 42.059 -0.007 0.000 0.960 308 L HN 0.120 nan 8.230 nan 0.000 0.458 309 L N 0.413 121.611 121.223 -0.041 0.000 2.129 309 L HA -0.224 4.116 4.340 0.000 0.000 0.212 309 L C 2.724 179.570 176.870 -0.040 0.000 1.087 309 L CA 1.946 56.767 54.840 -0.032 0.000 0.757 309 L CB -0.391 41.651 42.059 -0.028 0.000 0.896 309 L HN 0.372 nan 8.230 nan 0.000 0.434 310 S N -1.777 113.888 115.700 -0.059 0.000 2.481 310 S HA 0.162 4.633 4.470 0.000 0.000 0.231 310 S C 1.541 176.103 174.600 -0.064 0.000 0.996 310 S CA 0.600 58.762 58.200 -0.064 0.000 0.942 310 S CB 0.007 63.155 63.200 -0.086 0.000 0.768 310 S HN 0.626 nan 8.310 nan 0.000 0.520 311 G N 0.498 109.260 108.800 -0.063 0.000 2.425 311 G HA2 -0.101 3.859 3.960 0.000 0.000 0.177 311 G HA3 -0.101 3.859 3.960 0.000 0.000 0.177 311 G C 0.077 174.941 174.900 -0.059 0.000 0.999 311 G CA -0.669 44.404 45.100 -0.047 0.000 0.723 311 G HN 0.434 nan 8.290 nan 0.000 0.491 312 R N 0.719 121.161 120.500 -0.097 0.000 2.756 312 R HA 0.443 4.783 4.340 0.000 0.000 0.264 312 R C -0.377 175.894 176.300 -0.048 0.000 1.026 312 R CA 0.870 56.902 56.100 -0.113 0.000 1.121 312 R CB 0.280 30.472 30.300 -0.180 0.000 0.999 312 R HN 0.135 nan 8.270 nan 0.000 0.449 313 T N 1.693 116.230 114.554 -0.029 0.000 2.807 313 T HA 0.251 4.601 4.350 0.000 0.000 0.279 313 T C -1.347 173.423 174.700 0.118 0.000 0.993 313 T CA -0.480 61.646 62.100 0.044 0.000 0.970 313 T CB 0.906 69.796 68.868 0.036 0.000 0.950 313 T HN 0.398 nan 8.240 nan 0.000 0.441 314 W N 5.624 126.886 121.300 -0.064 0.000 2.600 314 W HA 0.602 5.262 4.660 0.000 0.000 0.325 314 W C -0.686 175.796 176.519 -0.061 0.000 1.034 314 W CA -1.571 55.731 57.345 -0.072 0.000 1.226 314 W CB 0.954 30.371 29.460 -0.071 0.000 1.379 314 W HN 0.658 nan 8.180 nan 0.000 0.466 315 K N 3.742 124.188 120.400 0.077 0.000 2.522 315 K HA 0.935 5.255 4.320 0.000 0.000 0.275 315 K C -0.595 175.923 176.600 -0.137 0.000 1.006 315 K CA -1.040 55.202 56.287 -0.076 0.000 0.890 315 K CB 1.909 34.395 32.500 -0.024 0.000 1.475 315 K HN 0.525 nan 8.250 nan 0.000 0.441 316 G N -0.574 108.132 108.800 -0.158 0.000 2.733 316 G HA2 0.813 4.773 3.960 0.000 0.000 0.288 316 G HA3 0.813 4.773 3.960 0.000 0.000 0.288 316 G C -1.690 173.143 174.900 -0.112 0.000 1.373 316 G CA -0.701 44.317 45.100 -0.138 0.000 0.895 316 G HN 0.793 nan 8.290 nan 0.000 0.479 317 A N -0.411 122.355 122.820 -0.090 0.000 2.605 317 A HA 0.648 4.968 4.320 0.000 0.000 0.294 317 A C -1.512 176.043 177.584 -0.048 0.000 1.062 317 A CA -0.529 51.457 52.037 -0.086 0.000 0.682 317 A CB 1.317 20.280 19.000 -0.062 0.000 1.278 317 A HN 0.617 nan 8.150 nan 0.000 0.410 318 I N 1.468 122.011 120.570 -0.045 0.000 2.359 318 I HA 0.421 4.591 4.170 0.000 0.000 0.294 318 I C 0.510 176.780 176.117 0.255 0.000 0.987 318 I CA -0.145 61.214 61.300 0.099 0.000 1.225 318 I CB 0.650 38.663 38.000 0.022 0.000 1.366 318 I HN 0.937 nan 8.210 nan 0.000 0.466 319 F N 5.842 125.900 119.950 0.180 0.000 3.091 319 F HA -0.244 4.283 4.527 0.000 0.000 0.288 319 F C 1.240 177.124 175.800 0.140 0.000 0.907 319 F CA 0.944 59.051 58.000 0.178 0.000 1.028 319 F CB -1.213 37.765 39.000 -0.037 0.000 1.022 319 F HN 0.895 nan 8.300 nan 0.000 0.665 320 G N -0.017 108.765 108.800 -0.029 0.000 2.187 320 G HA2 0.088 4.048 3.960 0.000 0.000 0.261 320 G HA3 0.088 4.048 3.960 0.000 0.000 0.261 320 G C 2.238 176.862 174.900 -0.460 0.000 1.000 320 G CA 1.170 46.117 45.100 -0.256 0.000 0.718 320 G HN 2.355 nan 8.290 nan 0.000 0.519 321 G N -2.093 106.576 108.800 -0.218 0.000 2.184 321 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 321 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 321 G C 0.341 175.151 174.900 -0.149 0.000 0.975 321 G CA 0.521 45.507 45.100 -0.190 0.000 0.642 321 G HN 1.176 nan 8.290 nan 0.000 0.536 322 F N 1.796 121.735 119.950 -0.018 0.000 2.456 322 F HA 0.398 4.926 4.527 0.000 0.000 0.358 322 F C 1.338 177.235 175.800 0.162 0.000 1.095 322 F CA -0.430 57.580 58.000 0.016 0.000 1.216 322 F CB 0.798 39.703 39.000 -0.158 0.000 1.125 322 F HN -0.066 nan 8.300 nan 0.000 0.549 323 K N 2.544 123.140 120.400 0.326 0.000 2.419 323 K HA 0.037 4.357 4.320 0.000 0.000 0.282 323 K C 1.184 177.931 176.600 0.246 0.000 1.056 323 K CA 0.237 56.660 56.287 0.227 0.000 1.035 323 K CB 0.533 33.127 32.500 0.156 0.000 0.921 323 K HN 0.795 nan 8.250 nan 0.000 0.472 324 S N 3.457 119.275 115.700 0.197 0.000 2.345 324 S HA -0.209 4.261 4.470 0.000 0.000 0.220 324 S C 1.897 176.559 174.600 0.105 0.000 1.031 324 S CA 0.910 59.219 58.200 0.182 0.000 0.996 324 S CB -0.065 63.062 63.200 -0.122 0.000 0.882 324 S HN 0.637 nan 8.310 nan 0.000 0.445 325 K N 0.957 121.384 120.400 0.045 0.000 2.155 325 K HA -0.057 4.263 4.320 0.000 0.000 0.203 325 K C 1.413 178.040 176.600 0.044 0.000 1.052 325 K CA 1.299 57.603 56.287 0.029 0.000 0.948 325 K CB -0.155 32.349 32.500 0.007 0.000 0.728 325 K HN 0.291 nan 8.250 nan 0.000 0.448 326 D N -0.182 120.255 120.400 0.061 0.000 2.117 326 D HA -0.095 4.545 4.640 0.000 0.000 0.197 326 D C 1.741 178.075 176.300 0.057 0.000 0.987 326 D CA 1.228 55.265 54.000 0.062 0.000 0.829 326 D CB 0.000 40.847 40.800 0.078 0.000 0.961 326 D HN 0.091 nan 8.370 nan 0.000 0.460 327 S N -0.348 115.392 115.700 0.068 0.000 2.421 327 S HA 0.002 4.472 4.470 0.000 0.000 0.224 327 S C 2.292 176.850 174.600 -0.070 0.000 1.035 327 S CA -0.032 58.159 58.200 -0.016 0.000 0.953 327 S CB 0.182 63.338 63.200 -0.073 0.000 0.810 327 S HN 0.032 nan 8.310 nan 0.000 0.497 328 V N 3.131 123.056 119.914 0.018 0.000 2.287 328 V HA -0.105 4.016 4.120 0.000 0.000 0.248 328 V C -0.872 175.240 176.094 0.030 0.000 1.053 328 V CA 1.833 64.157 62.300 0.041 0.000 1.027 328 V CB -1.565 30.323 31.823 0.107 0.000 0.646 328 V HN 0.330 nan 8.190 nan 0.000 0.447 329 P HA -0.141 nan 4.420 nan 0.000 0.218 329 P C 1.568 178.887 177.300 0.032 0.000 1.149 329 P CA 1.260 64.378 63.100 0.031 0.000 0.817 329 P CB 0.028 31.744 31.700 0.026 0.000 0.785 330 K N 0.269 120.683 120.400 0.023 0.000 2.057 330 K HA -0.077 4.243 4.320 0.000 0.000 0.206 330 K C 1.923 178.554 176.600 0.052 0.000 1.050 330 K CA 1.299 57.604 56.287 0.030 0.000 0.935 330 K CB -1.190 31.326 32.500 0.027 0.000 0.715 330 K HN 0.015 nan 8.250 nan 0.000 0.439 331 L N 0.016 121.258 121.223 0.031 0.000 2.083 331 L HA -0.160 4.180 4.340 0.000 0.000 0.209 331 L C 2.265 179.273 176.870 0.230 0.000 1.083 331 L CA 0.822 55.743 54.840 0.136 0.000 0.752 331 L CB -0.429 41.632 42.059 0.003 0.000 0.899 331 L HN 0.016 nan 8.230 nan 0.000 0.433 332 V N 0.026 120.017 119.914 0.129 0.000 2.307 332 V HA -0.286 3.834 4.120 0.000 0.000 0.245 332 V C 2.785 178.935 176.094 0.093 0.000 1.045 332 V CA 1.795 64.168 62.300 0.121 0.000 1.024 332 V CB -0.886 30.982 31.823 0.075 0.000 0.651 332 V HN 0.480 nan 8.190 nan 0.000 0.449 333 A N 0.030 122.881 122.820 0.052 0.000 1.917 333 A HA -0.296 4.024 4.320 0.000 0.000 0.219 333 A C 1.966 179.532 177.584 -0.030 0.000 1.182 333 A CA 2.274 54.317 52.037 0.010 0.000 0.633 333 A CB -0.697 18.311 19.000 0.013 0.000 0.819 333 A HN 0.561 nan 8.150 nan 0.000 0.448 334 D N -1.315 119.087 120.400 0.003 0.000 2.144 334 D HA -0.111 4.529 4.640 0.000 0.000 0.200 334 D C 1.573 177.678 176.300 -0.324 0.000 0.978 334 D CA 1.129 55.099 54.000 -0.051 0.000 0.833 334 D CB -0.454 40.428 40.800 0.137 0.000 0.961 334 D HN 0.483 nan 8.370 nan 0.000 0.470 335 F N 1.169 120.750 119.950 -0.615 0.000 2.134 335 F HA -0.175 4.352 4.527 0.000 0.000 0.299 335 F C 2.065 177.584 175.800 -0.469 0.000 1.097 335 F CA 1.158 58.608 58.000 -0.916 0.000 1.264 335 F CB -0.117 38.459 39.000 -0.707 0.000 1.001 335 F HN -0.176 nan 8.300 nan 0.000 0.479 336 M N 0.164 119.545 119.600 -0.364 0.000 2.296 336 M HA 0.007 4.487 4.480 0.000 0.000 0.265 336 M C 2.228 178.332 176.300 -0.326 0.000 1.064 336 M CA 1.319 56.407 55.300 -0.353 0.000 1.109 336 M CB -1.885 30.634 32.600 -0.136 0.000 1.396 336 M HN 0.299 nan 8.290 nan 0.000 0.430 337 A N 0.020 122.679 122.820 -0.268 0.000 2.238 337 A HA 0.023 4.343 4.320 0.000 0.000 0.208 337 A C 0.816 178.244 177.584 -0.260 0.000 1.177 337 A CA 0.155 52.066 52.037 -0.211 0.000 0.804 337 A CB -0.502 18.422 19.000 -0.126 0.000 0.823 337 A HN 0.567 nan 8.150 nan 0.000 0.482 338 K N -1.088 119.058 120.400 -0.422 0.000 3.125 338 K HA -0.199 4.122 4.320 0.000 0.000 0.268 338 K C 0.387 176.822 176.600 -0.274 0.000 1.078 338 K CA 1.114 57.149 56.287 -0.419 0.000 0.775 338 K CB -1.432 30.886 32.500 -0.304 0.000 1.253 338 K HN 0.592 nan 8.250 nan 0.000 0.486 339 K N 0.012 120.241 120.400 -0.285 0.000 2.418 339 K HA 0.025 4.346 4.320 0.000 0.000 0.195 339 K C 0.396 177.055 176.600 0.099 0.000 1.035 339 K CA 0.907 57.161 56.287 -0.055 0.000 1.003 339 K CB 0.059 32.589 32.500 0.051 0.000 0.793 339 K HN 0.376 nan 8.250 nan 0.000 0.494 340 F N -2.340 117.589 119.950 -0.035 0.000 2.713 340 F HA 0.642 5.169 4.527 0.000 0.000 0.311 340 F C -1.627 174.163 175.800 -0.016 0.000 1.141 340 F CA -1.814 56.169 58.000 -0.028 0.000 0.939 340 F CB 0.774 39.702 39.000 -0.121 0.000 1.325 340 F HN -0.307 nan 8.300 nan 0.000 0.453 341 A N 1.468 124.441 122.820 0.255 0.000 2.340 341 A HA 0.808 5.128 4.320 0.000 0.000 0.331 341 A C -0.483 177.211 177.584 0.183 0.000 1.140 341 A CA -0.758 51.397 52.037 0.196 0.000 0.801 341 A CB 1.295 20.370 19.000 0.126 0.000 1.234 341 A HN 0.982 nan 8.150 nan 0.000 0.469 342 L N 0.115 121.420 121.223 0.136 0.000 2.537 342 L HA 0.101 4.441 4.340 0.000 0.000 0.224 342 L C 1.162 178.047 176.870 0.026 0.000 1.065 342 L CA 0.119 54.943 54.840 -0.027 0.000 0.860 342 L CB -0.144 41.745 42.059 -0.283 0.000 1.086 342 L HN 0.661 nan 8.230 nan 0.000 0.482 343 D N 1.146 121.585 120.400 0.065 0.000 2.149 343 D HA -0.170 4.470 4.640 0.000 0.000 0.194 343 D C -0.633 175.695 176.300 0.047 0.000 1.001 343 D CA 1.567 55.598 54.000 0.050 0.000 0.849 343 D CB -1.251 39.581 40.800 0.054 0.000 0.939 343 D HN 0.238 nan 8.370 nan 0.000 0.449 344 P HA -0.065 nan 4.420 nan 0.000 0.221 344 P C 1.446 178.786 177.300 0.066 0.000 1.145 344 P CA 0.746 63.885 63.100 0.065 0.000 0.795 344 P CB -0.043 31.707 31.700 0.085 0.000 0.775 345 L N -1.859 119.407 121.223 0.071 0.000 2.418 345 L HA 0.069 4.409 4.340 0.000 0.000 0.218 345 L C 1.078 177.980 176.870 0.053 0.000 1.125 345 L CA 0.243 55.126 54.840 0.072 0.000 0.835 345 L CB -0.362 41.749 42.059 0.087 0.000 0.953 345 L HN -0.094 nan 8.230 nan 0.000 0.454 346 I N 0.629 121.221 120.570 0.038 0.000 2.291 346 I HA 0.029 4.199 4.170 0.000 0.000 0.290 346 I C 1.282 177.411 176.117 0.019 0.000 1.050 346 I CA -0.064 61.253 61.300 0.029 0.000 1.245 346 I CB 1.310 39.318 38.000 0.013 0.000 1.405 346 I HN 0.088 nan 8.210 nan 0.000 0.478 347 T N 0.603 115.186 114.554 0.049 0.000 3.015 347 T HA 0.187 4.538 4.350 0.000 0.000 0.250 347 T C 0.426 174.995 174.700 -0.218 0.000 1.057 347 T CA 0.363 62.452 62.100 -0.017 0.000 1.066 347 T CB 0.026 68.965 68.868 0.117 0.000 0.959 347 T HN 0.491 nan 8.240 nan 0.000 0.488 348 H N -0.735 118.321 119.070 -0.024 0.000 2.930 348 H HA 0.751 5.307 4.556 0.000 0.000 0.371 348 H C -1.555 173.751 175.328 -0.037 0.000 1.169 348 H CA -0.722 55.307 56.048 -0.031 0.000 1.157 348 H CB 2.329 32.066 29.762 -0.042 0.000 1.789 348 H HN 0.033 nan 8.280 nan 0.000 0.547 349 V N 3.762 123.719 119.914 0.072 0.000 2.577 349 V HA 0.437 4.557 4.120 0.000 0.000 0.303 349 V C -0.829 175.271 176.094 0.010 0.000 1.042 349 V CA -0.529 61.784 62.300 0.022 0.000 0.872 349 V CB 1.673 33.496 31.823 0.001 0.000 0.998 349 V HN 0.493 nan 8.190 nan 0.000 0.423 350 L N 6.216 127.426 121.223 -0.022 0.000 2.371 350 L HA 0.637 4.977 4.340 0.000 0.000 0.262 350 L C -2.510 174.315 176.870 -0.076 0.000 1.006 350 L CA -2.004 52.808 54.840 -0.046 0.000 0.818 350 L CB 3.383 45.404 42.059 -0.064 0.000 1.354 350 L HN 0.396 nan 8.230 nan 0.000 0.415 351 P HA -0.022 nan 4.420 nan 0.000 0.271 351 P C 0.534 177.754 177.300 -0.134 0.000 1.218 351 P CA -0.179 62.869 63.100 -0.085 0.000 0.780 351 P CB 0.627 32.295 31.700 -0.053 0.000 0.901 352 F N 3.171 122.897 119.950 -0.373 0.000 2.154 352 F HA -0.237 4.290 4.527 0.000 0.000 0.301 352 F C 1.678 177.311 175.800 -0.277 0.000 1.087 352 F CA 1.928 59.636 58.000 -0.487 0.000 1.274 352 F CB -0.762 37.750 39.000 -0.814 0.000 1.009 352 F HN 0.277 nan 8.300 nan 0.000 0.485 353 E N 0.267 120.235 120.200 -0.387 0.000 2.267 353 E HA -0.170 4.180 4.350 0.000 0.000 0.197 353 E C 1.379 177.786 176.600 -0.322 0.000 0.998 353 E CA 1.210 57.377 56.400 -0.388 0.000 0.830 353 E CB -0.269 29.339 29.700 -0.154 0.000 0.751 353 E HN 0.413 nan 8.360 nan 0.000 0.491 354 K N 0.269 120.513 120.400 -0.260 0.000 2.500 354 K HA 0.175 4.495 4.320 0.000 0.000 0.206 354 K C 1.398 177.877 176.600 -0.202 0.000 1.034 354 K CA -0.163 56.014 56.287 -0.183 0.000 1.179 354 K CB 0.113 32.543 32.500 -0.117 0.000 0.884 354 K HN 0.165 nan 8.250 nan 0.000 0.493 355 I N 1.400 121.773 120.570 -0.329 0.000 2.145 355 I HA -0.433 3.737 4.170 0.000 0.000 0.244 355 I C 1.504 177.575 176.117 -0.077 0.000 1.075 355 I CA 1.687 62.795 61.300 -0.321 0.000 1.332 355 I CB 0.074 37.694 38.000 -0.633 0.000 1.033 355 I HN 0.316 nan 8.210 nan 0.000 0.410 356 N N 0.684 119.347 118.700 -0.062 0.000 2.223 356 N HA -0.198 4.542 4.740 0.000 0.000 0.185 356 N C 1.675 177.225 175.510 0.067 0.000 1.016 356 N CA 1.524 54.610 53.050 0.060 0.000 0.863 356 N CB -0.279 38.219 38.487 0.019 0.000 0.983 356 N HN 0.592 nan 8.380 nan 0.000 0.429 357 E N 0.228 120.425 120.200 -0.006 0.000 2.106 357 E HA -0.073 4.277 4.350 0.000 0.000 0.192 357 E C 2.045 178.620 176.600 -0.042 0.000 0.984 357 E CA 0.803 57.190 56.400 -0.022 0.000 0.806 357 E CB -0.183 29.490 29.700 -0.045 0.000 0.750 357 E HN 0.365 nan 8.360 nan 0.000 0.458 358 G N 0.704 109.469 108.800 -0.058 0.000 2.446 358 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 358 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 358 G C 1.240 176.045 174.900 -0.157 0.000 1.168 358 G CA 0.516 45.533 45.100 -0.138 0.000 0.771 358 G HN 0.143 nan 8.290 nan 0.000 0.551 359 F N 1.350 121.242 119.950 -0.097 0.000 2.186 359 F HA 0.037 4.564 4.527 0.000 0.000 0.299 359 F C 2.446 178.229 175.800 -0.030 0.000 1.090 359 F CA 1.261 59.245 58.000 -0.028 0.000 1.307 359 F CB -0.021 39.018 39.000 0.064 0.000 1.019 359 F HN 0.056 nan 8.300 nan 0.000 0.489 360 D N 0.268 120.737 120.400 0.116 0.000 2.117 360 D HA -0.154 4.486 4.640 0.000 0.000 0.197 360 D C 2.456 178.741 176.300 -0.025 0.000 0.987 360 D CA 1.143 55.168 54.000 0.042 0.000 0.829 360 D CB -0.553 40.257 40.800 0.018 0.000 0.961 360 D HN 0.231 nan 8.370 nan 0.000 0.460 361 L N 0.119 121.285 121.223 -0.095 0.000 2.046 361 L HA -0.174 4.166 4.340 0.000 0.000 0.208 361 L C 2.433 179.211 176.870 -0.154 0.000 1.077 361 L CA 0.508 55.237 54.840 -0.184 0.000 0.747 361 L CB -0.336 41.496 42.059 -0.378 0.000 0.896 361 L HN 0.074 nan 8.230 nan 0.000 0.432 362 L N -0.079 121.057 121.223 -0.144 0.000 1.994 362 L HA -0.202 4.138 4.340 0.000 0.000 0.208 362 L C 2.724 179.571 176.870 -0.037 0.000 1.071 362 L CA 1.742 56.517 54.840 -0.109 0.000 0.745 362 L CB -0.397 41.564 42.059 -0.163 0.000 0.892 362 L HN 0.064 nan 8.230 nan 0.000 0.431 363 R N -0.634 119.867 120.500 0.002 0.000 2.096 363 R HA -0.106 4.234 4.340 0.000 0.000 0.235 363 R C 2.308 178.617 176.300 0.015 0.000 1.127 363 R CA 1.431 57.551 56.100 0.034 0.000 0.968 363 R CB -0.528 29.812 30.300 0.065 0.000 0.861 363 R HN 0.648 nan 8.270 nan 0.000 0.440 364 S N -0.981 114.717 115.700 -0.004 0.000 2.522 364 S HA 0.064 4.535 4.470 0.000 0.000 0.227 364 S C 1.473 176.067 174.600 -0.010 0.000 0.986 364 S CA 0.568 58.764 58.200 -0.007 0.000 0.929 364 S CB 0.484 63.675 63.200 -0.016 0.000 0.769 364 S HN 0.523 nan 8.310 nan 0.000 0.529 365 G N 0.810 109.601 108.800 -0.014 0.000 2.157 365 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 365 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 365 G C 0.525 175.419 174.900 -0.012 0.000 0.982 365 G CA 0.350 45.444 45.100 -0.010 0.000 0.650 365 G HN 0.541 nan 8.290 nan 0.000 0.527 366 E N 0.149 120.335 120.200 -0.024 0.000 2.170 366 E HA 0.127 4.477 4.350 0.000 0.000 0.191 366 E C 1.617 178.238 176.600 0.035 0.000 0.981 366 E CA 0.917 57.317 56.400 0.000 0.000 0.830 366 E CB 0.094 29.779 29.700 -0.025 0.000 0.775 366 E HN 0.691 nan 8.360 nan 0.000 0.470 367 S N -0.491 115.182 115.700 -0.046 0.000 2.681 367 S HA 0.340 4.810 4.470 0.000 0.000 0.299 367 S C 0.677 175.294 174.600 0.028 0.000 1.113 367 S CA -0.925 57.273 58.200 -0.002 0.000 1.013 367 S CB 1.552 64.629 63.200 -0.205 0.000 1.076 367 S HN -0.105 nan 8.310 nan 0.000 0.534 368 I N 0.165 120.777 120.570 0.071 0.000 4.169 368 I HA 0.327 4.497 4.170 0.000 0.000 0.230 368 I C 0.722 176.852 176.117 0.022 0.000 1.009 368 I CA 0.454 61.783 61.300 0.047 0.000 1.554 368 I CB -0.638 37.401 38.000 0.065 0.000 1.437 368 I HN 0.535 nan 8.210 nan 0.000 0.458 369 R N 1.434 121.957 120.500 0.039 0.000 2.295 369 R HA 0.395 4.735 4.340 0.000 0.000 0.324 369 R C -0.882 175.433 176.300 0.026 0.000 0.968 369 R CA -0.275 55.832 56.100 0.011 0.000 0.837 369 R CB 1.104 31.416 30.300 0.020 0.000 1.133 369 R HN 0.217 nan 8.270 nan 0.000 0.450 370 T N 4.408 118.944 114.554 -0.030 0.000 2.771 370 T HA 0.388 4.738 4.350 0.000 0.000 0.291 370 T C 0.532 175.211 174.700 -0.035 0.000 0.954 370 T CA -0.344 61.743 62.100 -0.021 0.000 1.045 370 T CB 0.653 69.457 68.868 -0.106 0.000 0.917 370 T HN 0.187 nan 8.240 nan 0.000 0.484 371 I N 4.513 125.078 120.570 -0.008 0.000 2.336 371 I HA 0.351 4.521 4.170 0.000 0.000 0.292 371 I C 0.106 176.204 176.117 -0.032 0.000 0.991 371 I CA -0.811 60.484 61.300 -0.009 0.000 1.227 371 I CB 1.063 39.065 38.000 0.004 0.000 1.366 371 I HN 0.476 nan 8.210 nan 0.000 0.466 372 L N 6.012 127.207 121.223 -0.048 0.000 2.307 372 L HA 0.461 4.801 4.340 0.000 0.000 0.282 372 L C 0.561 177.324 176.870 -0.179 0.000 1.051 372 L CA -0.467 54.295 54.840 -0.130 0.000 0.804 372 L CB 1.518 43.479 42.059 -0.163 0.000 1.197 372 L HN 0.656 nan 8.230 nan 0.000 0.431 373 T N -1.161 113.277 114.554 -0.193 0.000 2.888 373 T HA 0.672 5.023 4.350 0.000 0.000 0.284 373 T C -0.359 174.188 174.700 -0.256 0.000 1.017 373 T CA -0.598 61.426 62.100 -0.127 0.000 1.022 373 T CB 1.412 70.267 68.868 -0.021 0.000 1.013 373 T HN 0.117 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.950 119.950 -0.000 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 374 F CB 0.000 38.915 39.000 -0.141 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574