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 2ohx_1_A 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 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 T N 0.183 114.718 114.554 -0.032 0.000 2.971 2 T HA 0.546 4.914 4.350 0.029 0.000 0.252 2 T C 0.872 175.538 174.700 -0.056 0.000 1.022 2 T CA 0.576 62.639 62.100 -0.062 0.000 0.980 2 T CB -0.111 68.695 68.868 -0.105 0.000 1.044 2 T HN 1.209 nan 8.240 nan 0.000 0.501 3 A N 1.127 123.926 122.820 -0.035 0.000 2.566 3 A HA 0.492 4.829 4.320 0.029 0.000 0.245 3 A C 1.797 179.360 177.584 -0.034 0.000 1.056 3 A CA 0.528 52.547 52.037 -0.031 0.000 0.757 3 A CB -1.158 17.830 19.000 -0.020 0.000 0.979 3 A HN 1.487 nan 8.150 nan 0.000 0.508 4 G N 1.724 110.501 108.800 -0.037 0.000 2.253 4 G HA2 -0.272 3.705 3.960 0.029 0.000 0.251 4 G HA3 -0.272 3.705 3.960 0.029 0.000 0.251 4 G C 0.303 175.180 174.900 -0.039 0.000 0.998 4 G CA 0.855 45.934 45.100 -0.035 0.000 0.621 4 G HN 1.421 nan 8.290 nan 0.000 0.524 5 K N 0.010 120.381 120.400 -0.049 0.000 2.258 5 K HA 0.804 5.141 4.320 0.029 0.000 0.236 5 K C -0.086 176.475 176.600 -0.065 0.000 1.008 5 K CA -0.942 55.316 56.287 -0.049 0.000 0.869 5 K CB 2.347 34.820 32.500 -0.046 0.000 1.171 5 K HN 0.116 nan 8.250 nan 0.000 0.447 6 V N 2.357 122.238 119.914 -0.054 0.000 2.572 6 V HA 0.104 4.241 4.120 0.029 0.000 0.291 6 V C 0.301 176.346 176.094 -0.083 0.000 1.039 6 V CA -0.127 62.139 62.300 -0.057 0.000 1.055 6 V CB 0.275 32.080 31.823 -0.029 0.000 0.969 6 V HN 0.559 nan 8.190 nan 0.000 0.482 7 I N 5.625 126.121 120.570 -0.124 0.000 2.385 7 I HA 0.358 4.545 4.170 0.029 0.000 0.294 7 I C 0.279 176.347 176.117 -0.081 0.000 0.988 7 I CA -0.496 60.697 61.300 -0.179 0.000 1.265 7 I CB 1.127 38.865 38.000 -0.437 0.000 1.388 7 I HN 0.523 nan 8.210 nan 0.000 0.480 8 K N 5.824 126.201 120.400 -0.038 0.000 2.185 8 K HA 0.603 4.941 4.320 0.029 0.000 0.269 8 K C -0.758 175.870 176.600 0.047 0.000 0.987 8 K CA -0.501 55.799 56.287 0.022 0.000 0.865 8 K CB 1.526 34.046 32.500 0.033 0.000 1.090 8 K HN 0.799 nan 8.250 nan 0.000 0.450 9 C N -0.330 119.030 119.300 0.100 0.000 3.316 9 C HA 0.524 5.002 4.460 0.029 0.000 0.360 9 C C -1.062 174.032 174.990 0.172 0.000 1.560 9 C CA -1.318 57.792 59.018 0.154 0.000 1.229 9 C CB 0.901 28.783 27.740 0.237 0.000 1.823 9 C HN 0.694 nan 8.230 nan 0.000 0.440 10 K N 0.751 121.280 120.400 0.215 0.000 2.098 10 K HA 0.785 5.123 4.320 0.029 0.000 0.261 10 K C -0.257 176.529 176.600 0.311 0.000 0.987 10 K CA 0.151 56.592 56.287 0.257 0.000 0.916 10 K CB 1.790 34.481 32.500 0.319 0.000 1.039 10 K HN 1.101 nan 8.250 nan 0.000 0.455 11 A N 0.542 123.548 122.820 0.311 0.000 2.609 11 A HA 0.682 5.019 4.320 0.029 0.000 0.291 11 A C -1.764 175.995 177.584 0.292 0.000 1.096 11 A CA -0.785 51.452 52.037 0.333 0.000 0.684 11 A CB 1.626 20.670 19.000 0.073 0.000 1.282 11 A HN 0.639 nan 8.150 nan 0.000 0.412 12 A N 0.772 123.778 122.820 0.311 0.000 2.253 12 A HA 0.610 4.947 4.320 0.029 0.000 0.316 12 A C -0.529 177.132 177.584 0.127 0.000 1.327 12 A CA -0.344 51.767 52.037 0.124 0.000 0.917 12 A CB -0.022 18.940 19.000 -0.064 0.000 1.162 12 A HN 1.264 nan 8.150 nan 0.000 0.535 13 V N 3.438 123.368 119.914 0.026 0.000 2.427 13 V HA 0.337 4.474 4.120 0.029 0.000 0.286 13 V C -0.233 175.753 176.094 -0.180 0.000 1.034 13 V CA -0.492 61.680 62.300 -0.214 0.000 0.893 13 V CB 1.386 32.856 31.823 -0.588 0.000 0.982 13 V HN 0.772 nan 8.190 nan 0.000 0.452 14 L N 4.396 125.507 121.223 -0.187 0.000 2.277 14 L HA 0.423 4.780 4.340 0.029 0.000 0.284 14 L C 0.101 176.832 176.870 -0.231 0.000 1.028 14 L CA 0.265 54.971 54.840 -0.224 0.000 0.835 14 L CB 0.804 42.715 42.059 -0.246 0.000 1.215 14 L HN 0.736 nan 8.230 nan 0.000 0.425 15 W N 2.495 123.759 121.300 -0.060 0.000 2.476 15 W HA 0.118 4.795 4.660 0.029 0.000 0.281 15 W C 0.500 176.993 176.519 -0.044 0.000 1.230 15 W CA 0.025 57.351 57.345 -0.032 0.000 1.287 15 W CB 0.431 29.873 29.460 -0.030 0.000 1.108 15 W HN 0.425 nan 8.180 nan 0.000 0.567 16 E N -1.131 119.134 120.200 0.108 0.000 2.413 16 E HA 0.142 4.509 4.350 0.029 0.000 0.277 16 E C -1.059 175.510 176.600 -0.052 0.000 0.958 16 E CA -0.910 55.513 56.400 0.038 0.000 0.779 16 E CB 1.755 31.476 29.700 0.035 0.000 1.278 16 E HN -0.169 nan 8.360 nan 0.000 0.456 17 E N 1.384 121.554 120.200 -0.050 0.000 2.437 17 E HA -0.059 4.309 4.350 0.029 0.000 0.263 17 E C -0.497 176.048 176.600 -0.091 0.000 1.030 17 E CA 0.598 56.951 56.400 -0.077 0.000 0.934 17 E CB 0.281 29.954 29.700 -0.044 0.000 0.943 17 E HN 0.389 nan 8.360 nan 0.000 0.444 18 K N 0.428 120.758 120.400 -0.117 0.000 3.020 18 K HA -0.205 4.133 4.320 0.029 0.000 0.266 18 K C -0.461 176.062 176.600 -0.128 0.000 1.067 18 K CA 0.761 56.983 56.287 -0.108 0.000 0.780 18 K CB -0.700 31.765 32.500 -0.059 0.000 1.220 18 K HN 0.259 nan 8.250 nan 0.000 0.483 19 K N 0.070 120.360 120.400 -0.183 0.000 2.221 19 K HA 0.452 4.789 4.320 0.029 0.000 0.243 19 K C -2.415 174.020 176.600 -0.275 0.000 0.968 19 K CA -2.368 53.818 56.287 -0.168 0.000 0.846 19 K CB 0.882 33.315 32.500 -0.112 0.000 1.141 19 K HN -0.240 nan 8.250 nan 0.000 0.434 20 P HA 0.049 nan 4.420 nan 0.000 0.269 20 P C -0.419 176.715 177.300 -0.277 0.000 1.217 20 P CA 0.085 63.056 63.100 -0.215 0.000 0.783 20 P CB 0.244 31.894 31.700 -0.084 0.000 0.898 21 F N -0.041 119.807 119.950 -0.171 0.000 2.418 21 F HA 0.236 4.780 4.527 0.029 0.000 0.341 21 F C 1.348 177.097 175.800 -0.085 0.000 1.120 21 F CA 0.463 58.367 58.000 -0.160 0.000 1.232 21 F CB 0.533 39.384 39.000 -0.249 0.000 1.175 21 F HN 0.079 nan 8.300 nan 0.000 0.569 22 S N 4.234 120.024 115.700 0.150 0.000 2.433 22 S HA 0.508 4.995 4.470 0.029 0.000 0.310 22 S C -0.655 174.008 174.600 0.106 0.000 1.097 22 S CA -0.847 57.442 58.200 0.148 0.000 1.103 22 S CB -0.034 63.349 63.200 0.305 0.000 0.992 22 S HN 0.373 nan 8.310 nan 0.000 0.469 23 I N 6.092 126.685 120.570 0.039 0.000 2.322 23 I HA 0.351 4.538 4.170 0.029 0.000 0.292 23 I C 0.576 176.736 176.117 0.071 0.000 1.060 23 I CA 0.138 61.438 61.300 -0.001 0.000 1.309 23 I CB -0.094 37.836 38.000 -0.116 0.000 1.415 23 I HN 0.815 nan 8.210 nan 0.000 0.492 24 E N 4.620 124.889 120.200 0.115 0.000 2.442 24 E HA 0.477 4.845 4.350 0.029 0.000 0.271 24 E C -1.152 175.531 176.600 0.139 0.000 1.002 24 E CA -0.995 55.485 56.400 0.133 0.000 0.864 24 E CB 1.656 31.462 29.700 0.178 0.000 1.573 24 E HN 0.426 nan 8.360 nan 0.000 0.456 25 E N 0.959 121.237 120.200 0.130 0.000 2.283 25 E HA 0.389 4.756 4.350 0.029 0.000 0.278 25 E C -0.578 176.096 176.600 0.124 0.000 1.027 25 E CA -0.760 55.714 56.400 0.123 0.000 0.843 25 E CB 1.455 31.217 29.700 0.103 0.000 1.062 25 E HN 0.461 nan 8.360 nan 0.000 0.401 26 V N 0.516 120.503 119.914 0.121 0.000 3.141 26 V HA 0.602 4.739 4.120 0.029 0.000 0.312 26 V C -0.999 175.172 176.094 0.127 0.000 1.157 26 V CA -0.932 61.442 62.300 0.125 0.000 1.041 26 V CB 1.926 33.814 31.823 0.108 0.000 1.071 26 V HN 0.744 nan 8.190 nan 0.000 0.441 27 E N 0.712 120.993 120.200 0.135 0.000 2.176 27 E HA 0.651 5.018 4.350 0.029 0.000 0.267 27 E C -1.540 175.134 176.600 0.123 0.000 0.893 27 E CA -0.781 55.677 56.400 0.097 0.000 0.761 27 E CB 2.477 32.218 29.700 0.067 0.000 1.133 27 E HN 0.578 nan 8.360 nan 0.000 0.409 28 V N 2.510 122.469 119.914 0.074 0.000 2.326 28 V HA 0.361 4.498 4.120 0.029 0.000 0.281 28 V C 0.345 176.408 176.094 -0.051 0.000 1.015 28 V CA -0.795 61.524 62.300 0.031 0.000 0.823 28 V CB 1.011 32.892 31.823 0.096 0.000 1.009 28 V HN 0.825 nan 8.190 nan 0.000 0.436 29 A N 8.567 131.340 122.820 -0.077 0.000 2.507 29 A HA 0.475 4.813 4.320 0.029 0.000 0.235 29 A C -1.796 175.743 177.584 -0.076 0.000 1.070 29 A CA -0.685 51.310 52.037 -0.070 0.000 0.768 29 A CB -0.239 18.719 19.000 -0.069 0.000 1.011 29 A HN 0.649 nan 8.150 nan 0.000 0.502 30 P HA 0.147 nan 4.420 nan 0.000 0.270 30 P C -2.634 174.635 177.300 -0.052 0.000 1.223 30 P CA -0.944 62.122 63.100 -0.056 0.000 0.785 30 P CB -0.343 31.328 31.700 -0.048 0.000 0.923 31 P HA 0.135 nan 4.420 nan 0.000 0.271 31 P C -0.129 177.146 177.300 -0.042 0.000 1.216 31 P CA 0.269 63.345 63.100 -0.039 0.000 0.771 31 P CB 0.931 32.614 31.700 -0.028 0.000 0.864 32 K N 1.403 121.779 120.400 -0.041 0.000 2.520 32 K HA 0.551 4.889 4.320 0.029 0.000 0.256 32 K C 0.439 177.009 176.600 -0.050 0.000 1.033 32 K CA -0.857 55.406 56.287 -0.041 0.000 1.007 32 K CB 0.381 32.862 32.500 -0.032 0.000 1.330 32 K HN 0.484 nan 8.250 nan 0.000 0.507 33 A N 1.325 124.108 122.820 -0.061 0.000 2.540 33 A HA -0.011 4.326 4.320 0.029 0.000 0.239 33 A C -0.061 177.477 177.584 -0.077 0.000 1.061 33 A CA 0.333 52.282 52.037 -0.147 0.000 0.758 33 A CB -0.495 18.423 19.000 -0.138 0.000 0.991 33 A HN 0.897 nan 8.150 nan 0.000 0.502 34 H N -0.327 118.730 119.070 -0.022 0.000 2.958 34 H HA -0.130 4.444 4.556 0.029 0.000 0.274 34 H C 0.071 175.383 175.328 -0.025 0.000 1.184 34 H CA 1.607 57.641 56.048 -0.023 0.000 1.143 34 H CB -1.508 28.239 29.762 -0.025 0.000 1.297 34 H HN 0.899 nan 8.280 nan 0.000 0.356 35 E N -0.240 119.980 120.200 0.034 0.000 2.299 35 E HA 0.724 5.091 4.350 0.029 0.000 0.260 35 E C -0.244 176.359 176.600 0.005 0.000 0.944 35 E CA -1.053 55.356 56.400 0.016 0.000 0.815 35 E CB 2.876 32.572 29.700 -0.007 0.000 1.252 35 E HN -0.037 nan 8.360 nan 0.000 0.418 36 V N 1.310 121.230 119.914 0.009 0.000 2.733 36 V HA 0.378 4.515 4.120 0.029 0.000 0.306 36 V C -0.777 175.330 176.094 0.021 0.000 1.084 36 V CA -0.774 61.533 62.300 0.012 0.000 0.905 36 V CB 1.998 33.830 31.823 0.015 0.000 1.010 36 V HN 0.538 nan 8.190 nan 0.000 0.424 37 R N 4.130 124.647 120.500 0.028 0.000 2.393 37 R HA 0.797 5.154 4.340 0.029 0.000 0.310 37 R C -1.387 174.961 176.300 0.079 0.000 0.968 37 R CA -0.438 55.697 56.100 0.058 0.000 0.867 37 R CB 1.223 31.554 30.300 0.052 0.000 1.124 37 R HN 0.724 nan 8.270 nan 0.000 0.450 38 I N 3.495 124.113 120.570 0.081 0.000 2.509 38 I HA 0.300 4.487 4.170 0.029 0.000 0.293 38 I C -0.459 175.595 176.117 -0.106 0.000 1.020 38 I CA -0.943 60.357 61.300 -0.000 0.000 1.088 38 I CB 2.127 40.106 38.000 -0.036 0.000 1.267 38 I HN 0.506 nan 8.210 nan 0.000 0.430 39 K N 5.813 126.060 120.400 -0.254 0.000 2.258 39 K HA 0.414 4.752 4.320 0.029 0.000 0.284 39 K C -0.569 175.717 176.600 -0.523 0.000 1.051 39 K CA -0.656 55.222 56.287 -0.681 0.000 0.923 39 K CB 0.939 33.118 32.500 -0.534 0.000 1.046 39 K HN 0.413 nan 8.250 nan 0.000 0.474 40 M N 4.453 123.615 119.600 -0.731 0.000 2.235 40 M HA 0.095 4.593 4.480 0.029 0.000 0.351 40 M C -0.046 175.903 176.300 -0.584 0.000 1.178 40 M CA 0.060 54.919 55.300 -0.735 0.000 1.143 40 M CB 1.584 33.408 32.600 -1.293 0.000 1.530 40 M HN 0.608 nan 8.290 nan 0.000 0.461 41 V N 2.239 122.030 119.914 -0.205 0.000 2.996 41 V HA 0.568 4.705 4.120 0.029 0.000 0.235 41 V C 0.102 176.346 176.094 0.249 0.000 1.205 41 V CA 0.739 63.052 62.300 0.022 0.000 1.225 41 V CB 0.553 32.368 31.823 -0.013 0.000 0.995 41 V HN 0.884 nan 8.190 nan 0.000 0.484 42 A N -0.869 122.073 122.820 0.205 0.000 2.520 42 A HA 0.751 5.088 4.320 0.029 0.000 0.298 42 A C -0.720 176.996 177.584 0.219 0.000 1.051 42 A CA -0.179 51.986 52.037 0.214 0.000 0.690 42 A CB 2.089 21.142 19.000 0.089 0.000 1.281 42 A HN 0.053 nan 8.150 nan 0.000 0.402 43 T N 0.486 115.170 114.554 0.217 0.000 2.952 43 T HA 0.644 5.012 4.350 0.029 0.000 0.305 43 T C 0.166 174.943 174.700 0.128 0.000 1.064 43 T CA 0.335 62.556 62.100 0.203 0.000 1.008 43 T CB 1.179 70.275 68.868 0.380 0.000 1.078 43 T HN 1.568 nan 8.240 nan 0.000 0.459 44 G N 2.888 111.729 108.800 0.069 0.000 2.451 44 G HA2 0.636 4.613 3.960 0.029 0.000 0.303 44 G HA3 0.636 4.613 3.960 0.029 0.000 0.303 44 G C -0.466 174.452 174.900 0.030 0.000 1.166 44 G CA -0.694 44.418 45.100 0.020 0.000 0.884 44 G HN 0.832 nan 8.290 nan 0.000 0.514 45 I N 0.975 121.508 120.570 -0.062 0.000 2.306 45 I HA 0.183 4.371 4.170 0.029 0.000 0.288 45 I C 0.294 176.337 176.117 -0.124 0.000 1.036 45 I CA -0.438 60.771 61.300 -0.152 0.000 1.221 45 I CB 0.997 38.712 38.000 -0.476 0.000 1.385 45 I HN 0.350 nan 8.210 nan 0.000 0.472 46 C N 6.308 125.591 119.300 -0.028 0.000 2.405 46 C HA 0.328 4.806 4.460 0.029 0.000 0.365 46 C C 2.032 177.037 174.990 0.025 0.000 1.233 46 C CA -0.566 58.467 59.018 0.025 0.000 2.230 46 C CB 1.153 28.959 27.740 0.110 0.000 2.443 46 C HN 0.941 nan 8.230 nan 0.000 0.556 47 R N 2.322 122.803 120.500 -0.032 0.000 2.159 47 R HA -0.064 4.294 4.340 0.029 0.000 0.237 47 R C 2.101 178.232 176.300 -0.282 0.000 1.131 47 R CA 2.255 58.268 56.100 -0.146 0.000 0.982 47 R CB -0.592 29.600 30.300 -0.181 0.000 0.868 47 R HN 0.842 nan 8.270 nan 0.000 0.453 48 S N 0.655 116.302 115.700 -0.087 0.000 2.399 48 S HA -0.102 4.386 4.470 0.029 0.000 0.231 48 S C 1.067 175.761 174.600 0.156 0.000 1.022 48 S CA 1.334 59.541 58.200 0.012 0.000 0.983 48 S CB -0.215 63.002 63.200 0.029 0.000 0.803 48 S HN 0.454 nan 8.310 nan 0.000 0.480 49 D N 1.133 121.699 120.400 0.277 0.000 2.144 49 D HA -0.104 4.554 4.640 0.029 0.000 0.200 49 D C 1.554 178.098 176.300 0.406 0.000 0.978 49 D CA 1.022 55.228 54.000 0.343 0.000 0.833 49 D CB -0.339 40.834 40.800 0.623 0.000 0.961 49 D HN 0.375 nan 8.370 nan 0.000 0.470 50 D N -0.147 120.508 120.400 0.426 0.000 2.224 50 D HA -0.153 4.504 4.640 0.029 0.000 0.205 50 D C 1.815 178.243 176.300 0.214 0.000 0.965 50 D CA 0.865 55.092 54.000 0.379 0.000 0.852 50 D CB 0.104 41.099 40.800 0.325 0.000 0.947 50 D HN 0.102 nan 8.370 nan 0.000 0.494 51 H N -0.538 118.621 119.070 0.149 0.000 2.387 51 H HA -0.042 4.534 4.556 0.033 0.000 0.299 51 H C 2.253 177.605 175.328 0.039 0.000 1.090 51 H CA 0.966 57.065 56.048 0.085 0.000 1.332 51 H CB -0.468 29.345 29.762 0.084 0.000 1.386 51 H HN 0.117 nan 8.280 nan 0.000 0.516 52 V N 0.145 120.134 119.914 0.126 0.000 2.295 52 V HA -0.193 3.945 4.120 0.029 0.000 0.246 52 V C 2.698 178.769 176.094 -0.039 0.000 1.049 52 V CA 1.349 63.639 62.300 -0.016 0.000 1.024 52 V CB -0.682 31.008 31.823 -0.220 0.000 0.648 52 V HN 0.197 nan 8.190 nan 0.000 0.447 53 V N 1.044 120.931 119.914 -0.045 0.000 2.343 53 V HA -0.195 3.942 4.120 0.029 0.000 0.247 53 V C 2.534 178.588 176.094 -0.067 0.000 1.051 53 V CA 2.269 64.482 62.300 -0.145 0.000 1.036 53 V CB -0.707 30.977 31.823 -0.231 0.000 0.654 53 V HN 0.758 nan 8.190 nan 0.000 0.451 54 S N -0.320 115.388 115.700 0.013 0.000 2.562 54 S HA 0.221 4.708 4.470 0.029 0.000 0.221 54 S C 1.676 176.285 174.600 0.014 0.000 0.975 54 S CA 0.783 58.996 58.200 0.022 0.000 0.918 54 S CB 0.409 63.654 63.200 0.074 0.000 0.772 54 S HN 1.165 nan 8.310 nan 0.000 0.531 55 G N 0.375 109.182 108.800 0.012 0.000 2.176 55 G HA2 -0.308 3.670 3.960 0.029 0.000 0.253 55 G HA3 -0.308 3.670 3.960 0.029 0.000 0.253 55 G C 0.784 175.686 174.900 0.004 0.000 0.979 55 G CA 0.582 45.684 45.100 0.004 0.000 0.641 55 G HN 0.498 nan 8.290 nan 0.000 0.530 56 T N -0.538 114.020 114.554 0.007 0.000 2.821 56 T HA 0.097 4.464 4.350 0.029 0.000 0.267 56 T C 0.909 175.576 174.700 -0.055 0.000 1.046 56 T CA 1.530 63.594 62.100 -0.061 0.000 1.139 56 T CB 0.039 68.811 68.868 -0.159 0.000 0.871 56 T HN 0.593 nan 8.240 nan 0.000 0.454 57 L N 2.265 123.502 121.223 0.023 0.000 2.294 57 L HA 0.526 4.883 4.340 0.029 0.000 0.283 57 L C -0.865 176.047 176.870 0.071 0.000 1.015 57 L CA -0.719 54.160 54.840 0.064 0.000 0.831 57 L CB 1.173 43.328 42.059 0.159 0.000 1.217 57 L HN -0.176 nan 8.230 nan 0.000 0.420 58 V N 4.744 124.690 119.914 0.053 0.000 2.461 58 V HA 0.565 4.702 4.120 0.029 0.000 0.275 58 V C 0.391 176.523 176.094 0.064 0.000 1.047 58 V CA -0.024 62.300 62.300 0.040 0.000 0.955 58 V CB 1.107 32.942 31.823 0.020 0.000 0.988 58 V HN 0.903 nan 8.190 nan 0.000 0.471 59 T N 6.158 120.744 114.554 0.053 0.000 2.923 59 T HA 0.512 4.880 4.350 0.029 0.000 0.311 59 T C -2.927 171.757 174.700 -0.027 0.000 1.183 59 T CA -1.417 60.721 62.100 0.063 0.000 1.020 59 T CB 2.093 71.091 68.868 0.217 0.000 1.165 59 T HN 0.428 nan 8.240 nan 0.000 0.482 60 P HA 0.240 nan 4.420 nan 0.000 0.261 60 P C -1.027 176.161 177.300 -0.186 0.000 1.183 60 P CA -0.328 62.586 63.100 -0.311 0.000 0.761 60 P CB 0.218 31.440 31.700 -0.797 0.000 0.785 61 L N 6.193 127.412 121.223 -0.005 0.000 2.352 61 L HA 0.547 4.905 4.340 0.029 0.000 0.269 61 L C -1.843 175.175 176.870 0.246 0.000 1.034 61 L CA -2.133 52.769 54.840 0.104 0.000 0.806 61 L CB 0.031 42.120 42.059 0.050 0.000 1.244 61 L HN 0.337 nan 8.230 nan 0.000 0.447 62 P HA 0.165 nan 4.420 nan 0.000 0.269 62 P C -1.043 176.280 177.300 0.039 0.000 1.215 62 P CA -0.016 63.088 63.100 0.007 0.000 0.780 62 P CB 1.565 33.148 31.700 -0.194 0.000 0.898 63 V N 2.881 122.754 119.914 -0.068 0.000 3.049 63 V HA 0.449 4.586 4.120 0.029 0.000 0.309 63 V C -0.839 175.194 176.094 -0.103 0.000 1.148 63 V CA -1.150 61.149 62.300 -0.001 0.000 0.990 63 V CB 2.221 34.075 31.823 0.051 0.000 1.039 63 V HN 0.352 nan 8.190 nan 0.000 0.430 64 I N 5.478 125.967 120.570 -0.136 0.000 2.297 64 I HA 0.611 4.799 4.170 0.029 0.000 0.291 64 I C 0.824 176.910 176.117 -0.050 0.000 1.033 64 I CA 0.115 61.320 61.300 -0.158 0.000 1.253 64 I CB 1.321 39.031 38.000 -0.483 0.000 1.396 64 I HN 0.851 nan 8.210 nan 0.000 0.476 65 A N 4.920 127.729 122.820 -0.019 0.000 2.445 65 A HA 0.848 5.186 4.320 0.029 0.000 0.270 65 A C 0.601 177.870 177.584 -0.525 0.000 1.495 65 A CA 0.174 52.073 52.037 -0.230 0.000 0.840 65 A CB -0.224 18.674 19.000 -0.171 0.000 1.472 65 A HN 1.024 nan 8.150 nan 0.000 0.541 66 G N -2.007 106.284 108.800 -0.847 0.000 3.039 66 G HA2 0.229 4.206 3.960 0.029 0.000 0.686 66 G HA3 0.229 4.206 3.960 0.029 0.000 0.686 66 G C -0.240 174.573 174.900 -0.145 0.000 1.066 66 G CA 0.445 44.819 45.100 -1.209 0.000 0.774 66 G HN 2.229 nan 8.290 nan 0.000 0.591 67 H N -0.001 118.985 119.070 -0.139 0.000 3.935 67 H HA 0.254 4.828 4.556 0.030 0.000 0.264 67 H C 0.294 175.639 175.328 0.029 0.000 1.148 67 H CA 0.497 56.529 56.048 -0.026 0.000 1.177 67 H CB 0.640 30.345 29.762 -0.095 0.000 1.511 67 H HN 0.630 nan 8.280 nan 0.000 0.745 68 E N 1.703 121.607 120.200 -0.493 0.000 2.035 68 E HA 0.615 4.982 4.350 0.029 0.000 0.271 68 E C -0.955 175.610 176.600 -0.059 0.000 0.953 68 E CA -0.423 55.846 56.400 -0.218 0.000 0.777 68 E CB 0.624 30.147 29.700 -0.295 0.000 1.104 68 E HN 0.509 nan 8.360 nan 0.000 0.408 69 A N 2.907 125.730 122.820 0.006 0.000 2.536 69 A HA 0.891 5.228 4.320 0.029 0.000 0.293 69 A C -1.673 175.923 177.584 0.019 0.000 1.119 69 A CA -0.196 51.858 52.037 0.028 0.000 0.654 69 A CB 1.449 20.468 19.000 0.032 0.000 1.291 69 A HN 0.654 nan 8.150 nan 0.000 0.439 70 A N -1.059 121.766 122.820 0.008 0.000 2.566 70 A HA 0.928 5.266 4.320 0.029 0.000 0.297 70 A C -0.157 177.403 177.584 -0.040 0.000 1.059 70 A CA 0.271 52.302 52.037 -0.010 0.000 0.691 70 A CB 1.156 20.152 19.000 -0.005 0.000 1.282 70 A HN 2.593 nan 8.150 nan 0.000 0.401 71 G N -0.275 108.490 108.800 -0.059 0.000 2.731 71 G HA2 0.630 4.607 3.960 0.029 0.000 0.309 71 G HA3 0.630 4.607 3.960 0.029 0.000 0.309 71 G C -1.674 173.183 174.900 -0.072 0.000 1.273 71 G CA -0.499 44.540 45.100 -0.100 0.000 0.798 71 G HN 0.825 nan 8.290 nan 0.000 0.509 72 I N 0.543 121.060 120.570 -0.088 0.000 2.498 72 I HA 0.337 4.525 4.170 0.029 0.000 0.290 72 I C -0.092 176.001 176.117 -0.040 0.000 1.032 72 I CA -1.031 60.238 61.300 -0.052 0.000 1.073 72 I CB 2.397 40.369 38.000 -0.047 0.000 1.251 72 I HN 0.163 nan 8.210 nan 0.000 0.426 73 V N 5.970 125.875 119.914 -0.015 0.000 2.493 73 V HA -0.038 4.099 4.120 0.029 0.000 0.292 73 V C 1.269 177.376 176.094 0.022 0.000 1.016 73 V CA 0.373 62.676 62.300 0.004 0.000 1.097 73 V CB 0.592 32.418 31.823 0.006 0.000 0.947 73 V HN 0.862 nan 8.190 nan 0.000 0.479 74 E N 3.815 124.048 120.200 0.054 0.000 2.099 74 E HA 0.000 4.368 4.350 0.029 0.000 0.191 74 E C 0.726 177.355 176.600 0.047 0.000 0.962 74 E CA 1.149 57.600 56.400 0.084 0.000 0.826 74 E CB 0.730 30.551 29.700 0.202 0.000 0.788 74 E HN 0.814 nan 8.360 nan 0.000 0.461 75 S N 0.114 115.835 115.700 0.035 0.000 2.607 75 S HA 0.625 5.112 4.470 0.029 0.000 0.273 75 S C -0.140 174.462 174.600 0.004 0.000 1.148 75 S CA -0.946 57.260 58.200 0.011 0.000 0.833 75 S CB 1.356 64.555 63.200 -0.001 0.000 1.130 75 S HN 0.287 nan 8.310 nan 0.000 0.470 76 I N -0.945 119.620 120.570 -0.008 0.000 2.603 76 I HA 0.910 5.097 4.170 0.029 0.000 0.300 76 I C 0.379 176.476 176.117 -0.034 0.000 1.017 76 I CA -1.064 60.226 61.300 -0.016 0.000 1.098 76 I CB 1.478 39.469 38.000 -0.016 0.000 1.279 76 I HN 0.832 nan 8.210 nan 0.000 0.437 77 G N 3.216 111.988 108.800 -0.046 0.000 2.580 77 G HA2 0.314 4.292 3.960 0.029 0.000 0.278 77 G HA3 0.314 4.292 3.960 0.029 0.000 0.278 77 G C -0.479 174.351 174.900 -0.116 0.000 1.212 77 G CA -0.656 44.401 45.100 -0.072 0.000 0.939 77 G HN 0.813 nan 8.290 nan 0.000 0.513 78 E N -0.762 119.352 120.200 -0.143 0.000 2.442 78 E HA 0.326 4.694 4.350 0.029 0.000 0.262 78 E C 1.254 177.642 176.600 -0.353 0.000 1.004 78 E CA 1.079 57.370 56.400 -0.181 0.000 0.928 78 E CB 0.554 30.166 29.700 -0.147 0.000 0.937 78 E HN 0.921 nan 8.360 nan 0.000 0.446 79 G N 1.565 110.195 108.800 -0.283 0.000 2.253 79 G HA2 -0.305 3.673 3.960 0.029 0.000 0.251 79 G HA3 -0.305 3.673 3.960 0.029 0.000 0.251 79 G C 0.386 175.196 174.900 -0.150 0.000 0.998 79 G CA 0.101 44.995 45.100 -0.342 0.000 0.621 79 G HN 0.449 nan 8.290 nan 0.000 0.524 80 V N 2.360 122.206 119.914 -0.112 0.000 2.529 80 V HA 0.409 4.546 4.120 0.029 0.000 0.292 80 V C 1.686 177.792 176.094 0.020 0.000 1.028 80 V CA 1.595 63.904 62.300 0.015 0.000 1.074 80 V CB 1.141 32.961 31.823 -0.005 0.000 0.958 80 V HN 0.804 nan 8.190 nan 0.000 0.481 81 T N -1.023 113.558 114.554 0.045 0.000 2.975 81 T HA -0.028 4.340 4.350 0.029 0.000 0.257 81 T C 1.337 176.050 174.700 0.023 0.000 1.003 81 T CA 0.507 62.623 62.100 0.028 0.000 0.932 81 T CB 0.165 69.053 68.868 0.033 0.000 1.087 81 T HN 0.699 nan 8.240 nan 0.000 0.512 82 T N 0.792 115.362 114.554 0.027 0.000 3.081 82 T HA 0.447 4.815 4.350 0.029 0.000 0.250 82 T C 0.528 175.237 174.700 0.015 0.000 1.100 82 T CA 0.273 62.385 62.100 0.019 0.000 1.038 82 T CB -0.394 68.485 68.868 0.019 0.000 0.962 82 T HN 0.578 nan 8.240 nan 0.000 0.516 83 V N -2.359 117.563 119.914 0.013 0.000 3.159 83 V HA 0.797 4.935 4.120 0.029 0.000 0.308 83 V C -1.273 174.825 176.094 0.006 0.000 1.190 83 V CA -1.707 60.598 62.300 0.009 0.000 1.037 83 V CB 2.201 34.030 31.823 0.009 0.000 1.060 83 V HN 0.186 nan 8.190 nan 0.000 0.437 84 R N 0.810 121.312 120.500 0.004 0.000 2.808 84 R HA 0.621 4.978 4.340 0.029 0.000 0.272 84 R C -3.016 173.286 176.300 0.003 0.000 0.995 84 R CA -2.065 54.036 56.100 0.002 0.000 0.917 84 R CB 2.524 32.825 30.300 0.002 0.000 1.217 84 R HN 0.508 nan 8.270 nan 0.000 0.471 85 P HA -0.074 nan 4.420 nan 0.000 0.264 85 P C 0.602 177.906 177.300 0.006 0.000 1.179 85 P CA 1.326 64.430 63.100 0.007 0.000 0.763 85 P CB 0.473 32.177 31.700 0.007 0.000 0.806 86 G N 1.685 110.489 108.800 0.006 0.000 2.253 86 G HA2 -0.210 3.767 3.960 0.029 0.000 0.251 86 G HA3 -0.210 3.767 3.960 0.029 0.000 0.251 86 G C 0.020 174.920 174.900 0.000 0.000 0.998 86 G CA -0.161 44.941 45.100 0.003 0.000 0.621 86 G HN 0.518 nan 8.290 nan 0.000 0.524 87 D N 1.477 121.877 120.400 0.001 0.000 2.414 87 D HA 0.372 5.030 4.640 0.029 0.000 0.242 87 D C 0.807 177.105 176.300 -0.004 0.000 1.129 87 D CA 0.322 54.322 54.000 -0.000 0.000 0.885 87 D CB 0.687 41.489 40.800 0.002 0.000 1.198 87 D HN 0.360 nan 8.370 nan 0.000 0.437 88 K N 0.711 121.109 120.400 -0.003 0.000 2.298 88 K HA 0.400 4.737 4.320 0.029 0.000 0.280 88 K C -0.164 176.434 176.600 -0.004 0.000 1.032 88 K CA -0.551 55.732 56.287 -0.006 0.000 0.958 88 K CB 1.088 33.587 32.500 -0.002 0.000 0.978 88 K HN 0.263 nan 8.250 nan 0.000 0.472 89 V N -0.115 119.794 119.914 -0.008 0.000 3.114 89 V HA 0.596 4.734 4.120 0.029 0.000 0.308 89 V C -0.774 175.319 176.094 -0.002 0.000 1.168 89 V CA -1.138 61.160 62.300 -0.003 0.000 1.015 89 V CB 1.796 33.616 31.823 -0.004 0.000 1.050 89 V HN 0.619 nan 8.190 nan 0.000 0.433 90 I N 2.645 123.219 120.570 0.007 0.000 2.418 90 I HA 0.516 4.703 4.170 0.029 0.000 0.287 90 I C -2.607 173.515 176.117 0.010 0.000 1.008 90 I CA -2.159 59.149 61.300 0.015 0.000 1.104 90 I CB 2.778 40.798 38.000 0.034 0.000 1.264 90 I HN 0.507 nan 8.210 nan 0.000 0.438 91 P HA 0.168 nan 4.420 nan 0.000 0.268 91 P C -1.017 176.281 177.300 -0.003 0.000 1.205 91 P CA -0.062 63.045 63.100 0.012 0.000 0.771 91 P CB 0.489 32.207 31.700 0.030 0.000 0.858 92 L N 4.033 125.225 121.223 -0.051 0.000 2.276 92 L HA 0.361 4.718 4.340 0.029 0.000 0.286 92 L C 1.353 178.123 176.870 -0.168 0.000 1.024 92 L CA -0.644 54.090 54.840 -0.177 0.000 0.826 92 L CB 0.630 42.562 42.059 -0.212 0.000 1.211 92 L HN 0.431 nan 8.230 nan 0.000 0.422 93 F N 0.159 119.987 119.950 -0.205 0.000 2.407 93 F HA 0.067 4.610 4.527 0.028 0.000 0.299 93 F C 0.787 176.477 175.800 -0.184 0.000 1.097 93 F CA -0.058 57.832 58.000 -0.183 0.000 1.422 93 F CB -0.373 38.523 39.000 -0.173 0.000 1.067 93 F HN 0.254 nan 8.300 nan 0.000 0.539 94 T N 4.188 118.245 114.554 -0.827 0.000 2.756 94 T HA 0.373 4.741 4.350 0.029 0.000 0.290 94 T C -2.505 171.994 174.700 -0.335 0.000 0.985 94 T CA -1.495 60.305 62.100 -0.501 0.000 0.955 94 T CB 1.471 69.996 68.868 -0.571 0.000 0.930 94 T HN -0.120 nan 8.240 nan 0.000 0.451 95 P HA 0.235 nan 4.420 nan 0.000 0.274 95 P C -0.674 176.560 177.300 -0.110 0.000 1.256 95 P CA -0.597 62.416 63.100 -0.144 0.000 0.795 95 P CB 0.581 32.209 31.700 -0.120 0.000 1.038 96 Q N 0.418 120.174 119.800 -0.074 0.000 2.674 96 Q HA 0.237 4.595 4.340 0.029 0.000 0.249 96 Q C 0.570 176.544 176.000 -0.043 0.000 1.011 96 Q CA -0.448 55.330 55.803 -0.042 0.000 0.734 96 Q CB -0.147 28.584 28.738 -0.011 0.000 1.201 96 Q HN 0.635 nan 8.270 nan 0.000 0.498 97 C N 0.977 120.244 119.300 -0.055 0.000 2.437 97 C HA 0.312 4.789 4.460 0.029 0.000 0.283 97 C C 1.713 176.679 174.990 -0.041 0.000 1.424 97 C CA 0.706 59.690 59.018 -0.056 0.000 1.782 97 C CB -1.143 26.556 27.740 -0.068 0.000 1.833 97 C HN 1.042 nan 8.230 nan 0.000 0.532 98 G N 0.860 109.645 108.800 -0.026 0.000 2.245 98 G HA2 -0.343 3.634 3.960 0.029 0.000 0.264 98 G HA3 -0.343 3.634 3.960 0.029 0.000 0.264 98 G C 0.924 175.815 174.900 -0.016 0.000 0.985 98 G CA 0.972 46.064 45.100 -0.014 0.000 0.625 98 G HN 0.641 nan 8.290 nan 0.000 0.536 99 K N -0.411 119.974 120.400 -0.026 0.000 2.399 99 K HA 0.302 4.640 4.320 0.029 0.000 0.196 99 K C 1.721 178.308 176.600 -0.021 0.000 1.103 99 K CA 0.470 56.742 56.287 -0.024 0.000 0.986 99 K CB 0.463 32.941 32.500 -0.035 0.000 0.952 99 K HN 0.704 nan 8.250 nan 0.000 0.541 100 C N 0.177 119.462 119.300 -0.025 0.000 2.480 100 C HA 0.341 4.818 4.460 0.029 0.000 0.358 100 C C 1.909 176.896 174.990 -0.005 0.000 1.309 100 C CA -0.927 58.076 59.018 -0.025 0.000 2.465 100 C CB 1.269 28.981 27.740 -0.045 0.000 2.379 100 C HN 0.503 nan 8.230 nan 0.000 0.642 101 R N 0.521 121.019 120.500 -0.003 0.000 2.119 101 R HA -0.123 4.235 4.340 0.029 0.000 0.246 101 R C 1.644 177.968 176.300 0.040 0.000 1.146 101 R CA 2.583 58.694 56.100 0.018 0.000 0.962 101 R CB -0.429 29.874 30.300 0.004 0.000 0.863 101 R HN 0.805 nan 8.270 nan 0.000 0.442 102 V N -0.175 119.749 119.914 0.016 0.000 2.379 102 V HA -0.248 3.890 4.120 0.029 0.000 0.245 102 V C 2.566 178.701 176.094 0.067 0.000 1.044 102 V CA 1.605 63.924 62.300 0.032 0.000 1.036 102 V CB -0.454 31.371 31.823 0.003 0.000 0.664 102 V HN 0.508 nan 8.190 nan 0.000 0.453 103 C N 0.081 119.402 119.300 0.035 0.000 2.425 103 C HA -0.121 4.357 4.460 0.029 0.000 0.277 103 C C 2.580 177.602 174.990 0.054 0.000 1.280 103 C CA 0.861 59.903 59.018 0.039 0.000 1.744 103 C CB -1.012 26.733 27.740 0.009 0.000 1.989 103 C HN 0.519 nan 8.230 nan 0.000 0.491 104 K N -0.526 119.906 120.400 0.054 0.000 2.486 104 K HA -0.022 4.316 4.320 0.029 0.000 0.194 104 K C 0.778 177.423 176.600 0.074 0.000 1.033 104 K CA 0.154 56.470 56.287 0.048 0.000 1.004 104 K CB -0.141 32.379 32.500 0.034 0.000 0.798 104 K HN 0.648 nan 8.250 nan 0.000 0.495 105 H N 2.210 121.287 119.070 0.012 0.000 2.610 105 H HA 0.054 4.628 4.556 0.031 0.000 0.336 105 H C -1.737 173.603 175.328 0.020 0.000 1.087 105 H CA -1.688 54.369 56.048 0.015 0.000 1.405 105 H CB 1.574 31.347 29.762 0.017 0.000 1.460 105 H HN -0.115 nan 8.280 nan 0.000 0.538 106 P HA -0.143 nan 4.420 nan 0.000 0.219 106 P C 0.587 177.903 177.300 0.027 0.000 1.146 106 P CA 1.256 64.287 63.100 -0.114 0.000 0.808 106 P CB 0.570 32.160 31.700 -0.184 0.000 0.779 107 E N -0.654 119.663 120.200 0.195 0.000 2.372 107 E HA 0.134 4.501 4.350 0.029 0.000 0.201 107 E C 1.382 178.109 176.600 0.212 0.000 0.938 107 E CA 0.093 56.628 56.400 0.225 0.000 0.944 107 E CB 0.139 29.979 29.700 0.232 0.000 0.937 107 E HN 0.165 nan 8.360 nan 0.000 0.495 108 G N 2.201 111.167 108.800 0.275 0.000 2.503 108 G HA2 0.096 4.074 3.960 0.029 0.000 0.257 108 G HA3 0.096 4.074 3.960 0.029 0.000 0.257 108 G C 0.509 175.480 174.900 0.117 0.000 1.214 108 G CA -0.189 44.973 45.100 0.103 0.000 0.839 108 G HN 0.162 nan 8.290 nan 0.000 0.559 109 N N -0.274 118.498 118.700 0.119 0.000 2.113 109 N HA 0.013 4.771 4.740 0.029 0.000 0.223 109 N C -0.149 175.468 175.510 0.179 0.000 1.310 109 N CA -0.424 52.710 53.050 0.140 0.000 0.896 109 N CB 0.351 38.934 38.487 0.159 0.000 1.097 109 N HN 0.285 nan 8.380 nan 0.000 0.507 110 F N 3.517 123.465 119.950 -0.002 0.000 2.652 110 F HA 0.328 4.874 4.527 0.032 0.000 0.352 110 F C 0.535 176.318 175.800 -0.028 0.000 1.259 110 F CA -1.694 56.295 58.000 -0.018 0.000 1.249 110 F CB -0.757 38.233 39.000 -0.017 0.000 1.628 110 F HN 0.104 nan 8.300 nan 0.000 0.654 111 C N 5.794 125.008 119.300 -0.143 0.000 2.502 111 C HA -0.028 4.449 4.460 0.029 0.000 0.404 111 C C 2.022 176.811 174.990 -0.335 0.000 1.409 111 C CA -0.253 58.652 59.018 -0.189 0.000 1.648 111 C CB -0.746 26.911 27.740 -0.138 0.000 2.571 111 C HN 0.887 nan 8.230 nan 0.000 0.601 112 L N 4.459 125.544 121.223 -0.230 0.000 2.456 112 L HA -0.042 4.316 4.340 0.029 0.000 0.224 112 L C 2.211 178.954 176.870 -0.211 0.000 1.148 112 L CA 1.077 55.777 54.840 -0.233 0.000 0.825 112 L CB -0.453 41.524 42.059 -0.136 0.000 0.937 112 L HN 0.710 nan 8.230 nan 0.000 0.450 113 K N 0.767 121.055 120.400 -0.187 0.000 2.458 113 K HA 0.048 4.385 4.320 0.029 0.000 0.194 113 K C 0.240 176.738 176.600 -0.171 0.000 1.024 113 K CA -0.107 56.090 56.287 -0.150 0.000 1.108 113 K CB -0.571 31.858 32.500 -0.118 0.000 0.846 113 K HN 0.509 nan 8.250 nan 0.000 0.518 114 N N 0.591 119.137 118.700 -0.257 0.000 2.381 114 N HA -0.085 4.673 4.740 0.029 0.000 0.241 114 N C 0.085 175.507 175.510 -0.147 0.000 1.279 114 N CA -0.005 52.905 53.050 -0.233 0.000 0.896 114 N CB 0.568 38.815 38.487 -0.401 0.000 1.118 114 N HN -0.204 nan 8.380 nan 0.000 0.438 115 D N -0.222 120.129 120.400 -0.081 0.000 2.462 115 D HA 0.100 4.758 4.640 0.029 0.000 0.221 115 D C 0.478 176.772 176.300 -0.011 0.000 1.173 115 D CA -0.286 53.688 54.000 -0.045 0.000 0.831 115 D CB 0.017 40.795 40.800 -0.037 0.000 1.001 115 D HN 0.542 nan 8.370 nan 0.000 0.499 116 L N -0.265 120.978 121.223 0.034 0.000 2.253 116 L HA 0.167 4.525 4.340 0.029 0.000 0.205 116 L C 1.853 178.807 176.870 0.140 0.000 1.078 116 L CA 1.243 56.147 54.840 0.107 0.000 0.805 116 L CB -0.315 41.885 42.059 0.236 0.000 0.963 116 L HN 0.007 nan 8.230 nan 0.000 0.459 117 S N -0.791 115.007 115.700 0.162 0.000 2.436 117 S HA 0.134 4.621 4.470 0.029 0.000 0.228 117 S C 0.900 175.539 174.600 0.065 0.000 1.014 117 S CA 0.484 58.769 58.200 0.142 0.000 0.950 117 S CB -0.064 63.241 63.200 0.175 0.000 0.784 117 S HN 0.268 nan 8.310 nan 0.000 0.504 118 M N 1.827 121.447 119.600 0.034 0.000 2.353 118 M HA 0.391 4.889 4.480 0.029 0.000 0.218 118 M C -3.289 173.018 176.300 0.013 0.000 1.044 118 M CA -1.879 53.432 55.300 0.018 0.000 0.615 118 M CB 0.737 33.339 32.600 0.005 0.000 1.531 118 M HN -0.111 nan 8.290 nan 0.000 0.378 119 P HA 0.289 nan 4.420 nan 0.000 0.271 119 P C 0.494 177.798 177.300 0.006 0.000 1.226 119 P CA 0.027 63.140 63.100 0.022 0.000 0.765 119 P CB 0.892 32.621 31.700 0.048 0.000 0.835 120 R N 2.435 122.941 120.500 0.010 0.000 2.206 120 R HA 0.176 4.533 4.340 0.029 0.000 0.198 120 R C 1.187 177.508 176.300 0.035 0.000 0.986 120 R CA 0.555 56.665 56.100 0.015 0.000 1.029 120 R CB -0.125 30.192 30.300 0.027 0.000 0.966 120 R HN 0.762 nan 8.270 nan 0.000 0.487 121 G N 2.213 111.057 108.800 0.074 0.000 2.246 121 G HA2 -0.286 3.691 3.960 0.029 0.000 0.273 121 G HA3 -0.286 3.691 3.960 0.029 0.000 0.273 121 G C 0.130 175.198 174.900 0.280 0.000 1.055 121 G CA 0.767 45.976 45.100 0.182 0.000 0.851 121 G HN 0.477 nan 8.290 nan 0.000 0.500 122 T N -3.668 110.964 114.554 0.129 0.000 2.831 122 T HA 0.808 5.176 4.350 0.029 0.000 0.287 122 T C 0.698 175.294 174.700 -0.175 0.000 1.070 122 T CA -1.102 61.003 62.100 0.009 0.000 1.010 122 T CB 1.684 70.566 68.868 0.022 0.000 1.264 122 T HN 0.115 nan 8.240 nan 0.000 0.532 123 M N 1.207 120.608 119.600 -0.331 0.000 2.036 123 M HA 0.243 4.741 4.480 0.029 0.000 0.276 123 M C 1.647 177.866 176.300 -0.135 0.000 1.262 123 M CA -0.266 54.862 55.300 -0.286 0.000 1.097 123 M CB 0.134 32.557 32.600 -0.295 0.000 1.386 123 M HN 0.717 nan 8.290 nan 0.000 0.482 124 Q N 0.989 120.728 119.800 -0.101 0.000 2.364 124 Q HA -0.151 4.207 4.340 0.029 0.000 0.209 124 Q C 0.803 176.768 176.000 -0.058 0.000 0.977 124 Q CA 1.302 57.062 55.803 -0.071 0.000 0.885 124 Q CB -0.399 28.302 28.738 -0.062 0.000 0.941 124 Q HN 0.674 nan 8.270 nan 0.000 0.464 125 D N -1.723 118.641 120.400 -0.060 0.000 2.325 125 D HA 0.091 4.748 4.640 0.029 0.000 0.225 125 D C 1.025 177.303 176.300 -0.036 0.000 1.096 125 D CA 0.581 54.556 54.000 -0.042 0.000 0.844 125 D CB -0.017 40.761 40.800 -0.036 0.000 0.925 125 D HN 0.204 nan 8.370 nan 0.000 0.513 126 G N 0.024 108.800 108.800 -0.040 0.000 2.179 126 G HA2 -0.262 3.716 3.960 0.029 0.000 0.260 126 G HA3 -0.262 3.716 3.960 0.029 0.000 0.260 126 G C 0.467 175.359 174.900 -0.014 0.000 0.977 126 G CA 0.706 45.796 45.100 -0.017 0.000 0.641 126 G HN 0.825 nan 8.290 nan 0.000 0.533 127 T N -2.468 112.061 114.554 -0.042 0.000 2.927 127 T HA 0.791 5.159 4.350 0.029 0.000 0.286 127 T C 0.025 174.692 174.700 -0.055 0.000 1.040 127 T CA 0.301 62.384 62.100 -0.029 0.000 1.010 127 T CB 2.167 71.018 68.868 -0.028 0.000 1.177 127 T HN 1.030 nan 8.240 nan 0.000 0.546 128 S N -1.157 114.546 115.700 0.005 0.000 2.681 128 S HA 0.552 5.039 4.470 0.029 0.000 0.299 128 S C 0.330 174.964 174.600 0.057 0.000 1.113 128 S CA -0.924 57.337 58.200 0.102 0.000 1.013 128 S CB 1.029 64.333 63.200 0.174 0.000 1.076 128 S HN 0.651 nan 8.310 nan 0.000 0.534 129 R N 0.871 121.426 120.500 0.092 0.000 2.476 129 R HA 0.280 4.638 4.340 0.029 0.000 0.276 129 R C -1.171 174.921 176.300 -0.347 0.000 0.941 129 R CA 0.155 56.128 56.100 -0.210 0.000 1.088 129 R CB -0.158 29.929 30.300 -0.355 0.000 1.216 129 R HN 0.497 nan 8.270 nan 0.000 0.533 130 F N 0.311 120.292 119.950 0.051 0.000 2.495 130 F HA 0.440 4.985 4.527 0.029 0.000 0.327 130 F C 0.355 176.153 175.800 -0.002 0.000 1.103 130 F CA -0.632 57.357 58.000 -0.018 0.000 0.949 130 F CB 2.053 40.992 39.000 -0.101 0.000 1.142 130 F HN -0.340 nan 8.300 nan 0.000 0.457 131 T N 1.787 116.458 114.554 0.195 0.000 2.886 131 T HA 0.503 4.871 4.350 0.029 0.000 0.292 131 T C -1.496 173.285 174.700 0.136 0.000 1.012 131 T CA -0.655 61.524 62.100 0.132 0.000 0.982 131 T CB 1.600 70.525 68.868 0.096 0.000 1.018 131 T HN 0.768 nan 8.240 nan 0.000 0.451 132 C N 4.222 123.611 119.300 0.148 0.000 2.551 132 C HA 0.609 5.086 4.460 0.029 0.000 0.332 132 C C 0.572 175.714 174.990 0.254 0.000 1.139 132 C CA -0.511 58.620 59.018 0.190 0.000 1.328 132 C CB -0.202 27.644 27.740 0.176 0.000 1.903 132 C HN 1.084 nan 8.230 nan 0.000 0.459 133 R N 4.103 124.719 120.500 0.193 0.000 3.641 133 R HA -0.195 4.163 4.340 0.029 0.000 0.286 133 R C 1.249 177.616 176.300 0.111 0.000 1.153 133 R CA 1.133 57.317 56.100 0.140 0.000 0.775 133 R CB -2.008 28.373 30.300 0.135 0.000 1.215 133 R HN 2.057 nan 8.270 nan 0.000 0.474 134 G N -0.450 108.412 108.800 0.103 0.000 2.304 134 G HA2 -0.405 3.573 3.960 0.029 0.000 0.252 134 G HA3 -0.405 3.573 3.960 0.029 0.000 0.252 134 G C 0.148 175.104 174.900 0.093 0.000 1.014 134 G CA 0.940 46.088 45.100 0.081 0.000 0.619 134 G HN 0.395 nan 8.290 nan 0.000 0.525 135 K N 1.725 122.205 120.400 0.134 0.000 2.205 135 K HA 0.492 4.829 4.320 0.029 0.000 0.279 135 K C -2.488 174.179 176.600 0.112 0.000 1.027 135 K CA -1.879 54.490 56.287 0.137 0.000 0.932 135 K CB 1.050 33.683 32.500 0.223 0.000 1.032 135 K HN 0.058 nan 8.250 nan 0.000 0.466 136 P HA -0.007 nan 4.420 nan 0.000 0.266 136 P C -0.691 176.597 177.300 -0.019 0.000 1.195 136 P CA 0.216 63.333 63.100 0.028 0.000 0.768 136 P CB 0.448 32.143 31.700 -0.009 0.000 0.838 137 I N 2.430 123.001 120.570 0.001 0.000 2.569 137 I HA 0.300 4.488 4.170 0.029 0.000 0.296 137 I C 0.667 176.790 176.117 0.010 0.000 1.028 137 I CA -0.807 60.458 61.300 -0.059 0.000 1.082 137 I CB 1.117 39.065 38.000 -0.087 0.000 1.264 137 I HN 0.437 nan 8.210 nan 0.000 0.429 138 H N 3.765 122.909 119.070 0.123 0.000 2.607 138 H HA 0.273 4.847 4.556 0.030 0.000 0.367 138 H C 0.110 175.605 175.328 0.278 0.000 1.181 138 H CA 0.121 56.298 56.048 0.216 0.000 1.402 138 H CB 0.702 30.555 29.762 0.152 0.000 1.474 138 H HN 0.406 nan 8.280 nan 0.000 0.596 139 H N 0.726 120.028 119.070 0.387 0.000 2.508 139 H HA 0.116 4.689 4.556 0.029 0.000 0.358 139 H C -0.828 174.700 175.328 0.334 0.000 1.212 139 H CA -0.235 56.035 56.048 0.370 0.000 1.356 139 H CB 1.203 31.145 29.762 0.299 0.000 1.525 139 H HN 0.368 nan 8.280 nan 0.000 0.578 140 F N 2.007 122.087 119.950 0.216 0.000 2.496 140 F HA 0.196 4.739 4.527 0.027 0.000 0.341 140 F C -0.023 175.847 175.800 0.117 0.000 1.134 140 F CA -0.916 57.153 58.000 0.115 0.000 0.968 140 F CB -0.036 38.991 39.000 0.045 0.000 1.205 140 F HN 0.567 nan 8.300 nan 0.000 0.436 141 L N 6.191 127.284 121.223 -0.216 0.000 3.839 141 L HA -0.278 4.080 4.340 0.029 0.000 0.416 141 L C 1.176 178.008 176.870 -0.062 0.000 1.195 141 L CA 0.900 55.586 54.840 -0.257 0.000 0.946 141 L CB -1.849 39.870 42.059 -0.566 0.000 1.891 141 L HN 1.185 nan 8.230 nan 0.000 0.963 142 G N -1.171 107.659 108.800 0.049 0.000 2.168 142 G HA2 -0.383 3.595 3.960 0.029 0.000 0.257 142 G HA3 -0.383 3.595 3.960 0.029 0.000 0.257 142 G C 0.663 175.639 174.900 0.127 0.000 0.997 142 G CA 1.377 46.525 45.100 0.079 0.000 0.708 142 G HN 0.715 nan 8.290 nan 0.000 0.520 143 T N -4.723 109.921 114.554 0.152 0.000 3.330 143 T HA 0.465 4.833 4.350 0.029 0.000 0.240 143 T C 1.128 175.941 174.700 0.187 0.000 0.988 143 T CA 1.127 63.314 62.100 0.145 0.000 1.253 143 T CB 0.159 69.097 68.868 0.117 0.000 1.163 143 T HN 1.416 nan 8.240 nan 0.000 0.382 144 S N 1.986 117.799 115.700 0.190 0.000 3.477 144 S HA -0.119 4.369 4.470 0.029 0.000 0.426 144 S C 0.773 175.388 174.600 0.025 0.000 0.874 144 S CA 0.685 58.953 58.200 0.114 0.000 1.341 144 S CB -1.821 61.452 63.200 0.122 0.000 0.917 144 S HN 1.133 nan 8.310 nan 0.000 0.607 145 T N -2.552 111.969 114.554 -0.055 0.000 3.069 145 T HA 0.298 4.666 4.350 0.029 0.000 0.252 145 T C 0.337 175.125 174.700 0.146 0.000 1.053 145 T CA -0.145 61.947 62.100 -0.013 0.000 0.964 145 T CB -0.153 68.708 68.868 -0.013 0.000 1.005 145 T HN 0.329 nan 8.240 nan 0.000 0.532 146 F N 2.973 122.974 119.950 0.085 0.000 2.833 146 F HA 0.666 5.210 4.527 0.029 0.000 0.327 146 F C 0.813 176.684 175.800 0.119 0.000 1.184 146 F CA -1.492 56.617 58.000 0.182 0.000 1.328 146 F CB -1.068 37.998 39.000 0.109 0.000 1.440 146 F HN 0.189 nan 8.300 nan 0.000 0.569 147 S N -0.632 115.111 115.700 0.070 0.000 2.550 147 S HA 0.317 4.804 4.470 0.029 0.000 0.270 147 S C 0.569 174.946 174.600 -0.371 0.000 1.145 147 S CA -0.503 57.660 58.200 -0.062 0.000 0.852 147 S CB 1.513 64.669 63.200 -0.072 0.000 1.119 147 S HN 0.369 nan 8.310 nan 0.000 0.465 148 Q N 0.593 120.232 119.800 -0.270 0.000 2.230 148 Q HA 0.097 4.455 4.340 0.029 0.000 0.202 148 Q C -0.742 174.919 176.000 -0.566 0.000 0.963 148 Q CA 1.135 56.633 55.803 -0.508 0.000 0.866 148 Q CB 0.157 28.846 28.738 -0.082 0.000 0.931 148 Q HN 0.637 nan 8.270 nan 0.000 0.452 149 Y N -1.578 118.624 120.300 -0.163 0.000 2.524 149 Y HA 0.452 5.019 4.550 0.029 0.000 0.347 149 Y C -0.132 175.794 175.900 0.043 0.000 1.005 149 Y CA -0.743 57.308 58.100 -0.082 0.000 1.025 149 Y CB 2.523 40.971 38.460 -0.020 0.000 1.275 149 Y HN -0.325 nan 8.280 nan 0.000 0.460 150 T N 1.078 115.751 114.554 0.199 0.000 2.841 150 T HA 0.779 5.147 4.350 0.029 0.000 0.296 150 T C -2.038 172.746 174.700 0.140 0.000 1.166 150 T CA -0.539 61.714 62.100 0.255 0.000 1.007 150 T CB 1.236 70.233 68.868 0.215 0.000 1.253 150 T HN 0.344 nan 8.240 nan 0.000 0.511 151 V N 3.092 123.064 119.914 0.096 0.000 2.588 151 V HA 0.788 4.926 4.120 0.029 0.000 0.304 151 V C -0.145 176.009 176.094 0.099 0.000 1.042 151 V CA -0.641 61.689 62.300 0.051 0.000 0.877 151 V CB 1.364 33.170 31.823 -0.029 0.000 0.996 151 V HN 0.876 nan 8.190 nan 0.000 0.425 152 V N 0.274 120.224 119.914 0.060 0.000 3.040 152 V HA 0.696 4.833 4.120 0.029 0.000 0.312 152 V C -0.566 175.539 176.094 0.018 0.000 1.115 152 V CA -0.852 61.479 62.300 0.052 0.000 0.998 152 V CB 2.267 34.120 31.823 0.051 0.000 1.042 152 V HN 0.729 nan 8.190 nan 0.000 0.433 153 D N 1.294 121.695 120.400 0.002 0.000 2.339 153 D HA 0.130 4.787 4.640 0.029 0.000 0.245 153 D C 0.857 177.161 176.300 0.007 0.000 1.115 153 D CA 0.319 54.319 54.000 -0.000 0.000 0.917 153 D CB 2.174 42.961 40.800 -0.022 0.000 1.192 153 D HN 0.943 nan 8.370 nan 0.000 0.428 154 E N 1.145 121.360 120.200 0.024 0.000 2.085 154 E HA -0.207 4.161 4.350 0.029 0.000 0.194 154 E C 2.027 178.625 176.600 -0.003 0.000 0.994 154 E CA 1.131 57.545 56.400 0.023 0.000 0.801 154 E CB -0.111 29.624 29.700 0.058 0.000 0.743 154 E HN 0.617 nan 8.360 nan 0.000 0.453 155 I N -1.572 118.984 120.570 -0.023 0.000 2.850 155 I HA -0.084 4.104 4.170 0.029 0.000 0.266 155 I C 1.109 177.197 176.117 -0.048 0.000 1.257 155 I CA 0.978 62.254 61.300 -0.040 0.000 1.465 155 I CB 0.140 38.105 38.000 -0.058 0.000 1.091 155 I HN -0.110 nan 8.210 nan 0.000 0.467 156 S N 0.479 116.154 115.700 -0.041 0.000 2.588 156 S HA 0.444 4.932 4.470 0.029 0.000 0.245 156 S C -0.069 174.512 174.600 -0.032 0.000 1.021 156 S CA -0.331 57.839 58.200 -0.050 0.000 1.006 156 S CB 0.544 63.722 63.200 -0.038 0.000 0.830 156 S HN 0.302 nan 8.310 nan 0.000 0.468 157 V N 1.157 121.058 119.914 -0.021 0.000 2.888 157 V HA 0.879 5.017 4.120 0.029 0.000 0.309 157 V C -1.657 174.434 176.094 -0.006 0.000 1.114 157 V CA -0.669 61.625 62.300 -0.010 0.000 0.940 157 V CB 1.947 33.771 31.823 0.001 0.000 1.021 157 V HN 0.253 nan 8.190 nan 0.000 0.426 158 A N 5.342 128.162 122.820 -0.000 0.000 2.356 158 A HA 0.706 5.043 4.320 0.029 0.000 0.310 158 A C -0.630 176.961 177.584 0.011 0.000 1.075 158 A CA -0.750 51.292 52.037 0.009 0.000 0.746 158 A CB 1.389 20.399 19.000 0.018 0.000 1.221 158 A HN 0.873 nan 8.150 nan 0.000 0.443 159 K N 2.840 123.247 120.400 0.012 0.000 2.298 159 K HA 0.499 4.836 4.320 0.029 0.000 0.280 159 K C -0.322 176.287 176.600 0.014 0.000 1.032 159 K CA -0.099 56.194 56.287 0.011 0.000 0.958 159 K CB 0.225 32.731 32.500 0.010 0.000 0.978 159 K HN 0.715 nan 8.250 nan 0.000 0.472 160 I N -0.911 119.667 120.570 0.013 0.000 3.170 160 I HA 0.360 4.548 4.170 0.029 0.000 0.312 160 I C -0.175 175.951 176.117 0.014 0.000 1.085 160 I CA -1.194 60.116 61.300 0.017 0.000 0.999 160 I CB 1.379 39.391 38.000 0.019 0.000 1.233 160 I HN 0.517 nan 8.210 nan 0.000 0.467 161 D N 1.631 122.042 120.400 0.018 0.000 2.533 161 D HA 0.025 4.682 4.640 0.029 0.000 0.236 161 D C 1.021 177.328 176.300 0.013 0.000 1.137 161 D CA 0.530 54.538 54.000 0.015 0.000 0.867 161 D CB 1.680 42.491 40.800 0.019 0.000 1.170 161 D HN 0.741 nan 8.370 nan 0.000 0.474 162 A N 3.661 126.485 122.820 0.008 0.000 2.172 162 A HA 0.012 4.350 4.320 0.029 0.000 0.216 162 A C 1.785 179.373 177.584 0.007 0.000 1.154 162 A CA 1.414 53.454 52.037 0.006 0.000 0.701 162 A CB 0.017 19.019 19.000 0.003 0.000 0.789 162 A HN 0.600 nan 8.150 nan 0.000 0.465 163 A N -0.478 122.346 122.820 0.008 0.000 2.275 163 A HA 0.393 4.731 4.320 0.029 0.000 0.212 163 A C 1.020 178.617 177.584 0.022 0.000 1.201 163 A CA 0.148 52.190 52.037 0.008 0.000 0.843 163 A CB -0.299 18.700 19.000 -0.001 0.000 0.873 163 A HN 0.283 nan 8.150 nan 0.000 0.492 164 S N 2.831 118.550 115.700 0.032 0.000 2.563 164 S HA 0.233 4.720 4.470 0.029 0.000 0.294 164 S C -2.414 172.216 174.600 0.051 0.000 1.279 164 S CA -0.321 57.912 58.200 0.056 0.000 1.069 164 S CB 0.164 63.388 63.200 0.039 0.000 0.828 164 S HN 0.406 nan 8.310 nan 0.000 0.497 165 P HA 0.165 nan 4.420 nan 0.000 0.273 165 P C 0.424 177.733 177.300 0.015 0.000 1.319 165 P CA -0.202 62.933 63.100 0.058 0.000 0.885 165 P CB 0.256 32.018 31.700 0.104 0.000 1.015 166 L N 2.627 123.854 121.223 0.006 0.000 2.191 166 L HA -0.164 4.193 4.340 0.029 0.000 0.212 166 L C 2.320 179.184 176.870 -0.009 0.000 1.103 166 L CA 1.340 56.177 54.840 -0.007 0.000 0.769 166 L CB -0.692 41.367 42.059 -0.000 0.000 0.908 166 L HN 0.357 nan 8.230 nan 0.000 0.438 167 E N 0.642 120.843 120.200 0.001 0.000 2.511 167 E HA -0.150 4.218 4.350 0.029 0.000 0.196 167 E C 1.269 177.855 176.600 -0.023 0.000 1.066 167 E CA 0.748 57.149 56.400 0.003 0.000 0.871 167 E CB 0.074 29.782 29.700 0.013 0.000 0.863 167 E HN 0.528 nan 8.360 nan 0.000 0.520 168 K N 0.425 120.790 120.400 -0.059 0.000 2.325 168 K HA 0.073 4.411 4.320 0.029 0.000 0.203 168 K C 2.115 178.562 176.600 -0.256 0.000 1.128 168 K CA 0.867 57.070 56.287 -0.139 0.000 0.931 168 K CB 0.402 32.818 32.500 -0.140 0.000 1.125 168 K HN 0.080 nan 8.250 nan 0.000 0.487 169 V N 0.731 120.486 119.914 -0.265 0.000 3.305 169 V HA -0.156 3.981 4.120 0.029 0.000 0.269 169 V C 2.388 178.412 176.094 -0.116 0.000 1.157 169 V CA 1.020 63.152 62.300 -0.280 0.000 1.157 169 V CB -1.732 29.976 31.823 -0.193 0.000 0.772 169 V HN 0.422 nan 8.190 nan 0.000 0.498 170 C N 0.036 119.297 119.300 -0.065 0.000 2.403 170 C HA -0.092 4.385 4.460 0.029 0.000 0.279 170 C C 2.376 177.373 174.990 0.012 0.000 1.269 170 C CA 0.686 59.698 59.018 -0.010 0.000 1.774 170 C CB -1.919 25.825 27.740 0.007 0.000 1.993 170 C HN 0.570 nan 8.230 nan 0.000 0.496 171 L N 0.441 121.657 121.223 -0.012 0.000 2.456 171 L HA 0.011 4.369 4.340 0.029 0.000 0.224 171 L C 2.577 179.524 176.870 0.129 0.000 1.148 171 L CA 1.045 55.913 54.840 0.048 0.000 0.825 171 L CB -0.519 41.553 42.059 0.021 0.000 0.937 171 L HN 0.347 nan 8.230 nan 0.000 0.450 172 I N -0.173 120.451 120.570 0.091 0.000 2.928 172 I HA -0.098 4.089 4.170 0.029 0.000 0.266 172 I C 2.423 178.716 176.117 0.293 0.000 1.234 172 I CA 0.772 62.180 61.300 0.180 0.000 1.483 172 I CB -0.381 37.671 38.000 0.087 0.000 1.097 172 I HN 0.232 nan 8.210 nan 0.000 0.455 173 G N -0.640 108.302 108.800 0.236 0.000 2.509 173 G HA2 -0.205 3.772 3.960 0.029 0.000 0.218 173 G HA3 -0.205 3.772 3.960 0.029 0.000 0.218 173 G C 1.263 176.443 174.900 0.465 0.000 1.124 173 G CA 1.039 46.300 45.100 0.268 0.000 0.776 173 G HN 0.505 nan 8.290 nan 0.000 0.547 174 C N -2.721 116.869 119.300 0.484 0.000 3.273 174 C HA 0.423 4.901 4.460 0.029 0.000 0.294 174 C C 2.868 178.117 174.990 0.431 0.000 2.302 174 C CA 1.465 60.864 59.018 0.635 0.000 1.481 174 C CB -0.518 27.482 27.740 0.434 0.000 1.652 174 C HN 0.349 nan 8.230 nan 0.000 0.650 175 G N 0.421 109.379 108.800 0.262 0.000 2.446 175 G HA2 -0.173 3.804 3.960 0.029 0.000 0.217 175 G HA3 -0.173 3.804 3.960 0.029 0.000 0.217 175 G C 1.326 176.312 174.900 0.142 0.000 1.168 175 G CA 1.534 46.743 45.100 0.182 0.000 0.771 175 G HN 0.593 nan 8.290 nan 0.000 0.551 176 F N 2.218 122.186 119.950 0.031 0.000 2.084 176 F HA -0.036 4.509 4.527 0.031 0.000 0.296 176 F C 2.926 178.687 175.800 -0.066 0.000 1.111 176 F CA 1.892 59.857 58.000 -0.058 0.000 1.224 176 F CB -0.405 38.502 39.000 -0.157 0.000 0.991 176 F HN 0.153 nan 8.300 nan 0.000 0.471 177 S N -0.367 115.244 115.700 -0.148 0.000 2.399 177 S HA -0.186 4.302 4.470 0.029 0.000 0.231 177 S C 1.917 176.395 174.600 -0.202 0.000 1.022 177 S CA 1.636 59.657 58.200 -0.299 0.000 0.983 177 S CB -0.763 62.183 63.200 -0.423 0.000 0.803 177 S HN 0.491 nan 8.310 nan 0.000 0.480 178 T N 1.653 116.139 114.554 -0.113 0.000 2.701 178 T HA -0.020 4.348 4.350 0.029 0.000 0.263 178 T C 2.140 176.788 174.700 -0.087 0.000 1.040 178 T CA 1.397 63.484 62.100 -0.021 0.000 1.147 178 T CB -0.845 68.124 68.868 0.169 0.000 0.865 178 T HN 0.548 nan 8.240 nan 0.000 0.426 179 G N -0.407 108.316 108.800 -0.127 0.000 2.402 179 G HA2 -0.198 3.780 3.960 0.029 0.000 0.216 179 G HA3 -0.198 3.780 3.960 0.029 0.000 0.216 179 G C 1.410 176.155 174.900 -0.258 0.000 1.162 179 G CA 0.516 45.515 45.100 -0.169 0.000 0.777 179 G HN 0.475 nan 8.290 nan 0.000 0.539 180 Y N 1.788 121.749 120.300 -0.566 0.000 2.114 180 Y HA -0.036 4.531 4.550 0.029 0.000 0.284 180 Y C 2.862 178.579 175.900 -0.305 0.000 1.143 180 Y CA 1.787 59.554 58.100 -0.554 0.000 1.135 180 Y CB -0.534 37.318 38.460 -1.014 0.000 0.980 180 Y HN 0.137 nan 8.280 nan 0.000 0.499 181 G N -1.448 107.309 108.800 -0.071 0.000 2.422 181 G HA2 -0.235 3.743 3.960 0.029 0.000 0.218 181 G HA3 -0.235 3.743 3.960 0.029 0.000 0.218 181 G C 1.831 176.513 174.900 -0.363 0.000 1.146 181 G CA 1.051 45.911 45.100 -0.400 0.000 0.769 181 G HN 0.435 nan 8.290 nan 0.000 0.547 182 S N 0.932 116.498 115.700 -0.224 0.000 2.383 182 S HA -0.059 4.429 4.470 0.029 0.000 0.229 182 S C 2.687 177.289 174.600 0.003 0.000 1.030 182 S CA 1.298 59.455 58.200 -0.071 0.000 1.002 182 S CB -0.253 62.965 63.200 0.030 0.000 0.829 182 S HN 0.607 nan 8.310 nan 0.000 0.467 183 A N 0.998 123.685 122.820 -0.221 0.000 1.878 183 A HA 0.064 4.401 4.320 0.029 0.000 0.213 183 A C 2.366 179.797 177.584 -0.254 0.000 1.192 183 A CA 1.370 53.266 52.037 -0.235 0.000 0.619 183 A CB -0.655 18.067 19.000 -0.463 0.000 0.837 183 A HN 0.523 nan 8.150 nan 0.000 0.446 184 V N -2.547 117.159 119.914 -0.347 0.000 3.174 184 V HA 0.165 4.303 4.120 0.029 0.000 0.254 184 V C 1.878 177.843 176.094 -0.215 0.000 1.120 184 V CA 2.030 64.152 62.300 -0.298 0.000 1.114 184 V CB -0.269 31.338 31.823 -0.360 0.000 0.756 184 V HN 0.504 nan 8.190 nan 0.000 0.467 185 K N -0.007 120.241 120.400 -0.253 0.000 2.286 185 K HA 0.216 4.554 4.320 0.029 0.000 0.203 185 K C 1.834 178.330 176.600 -0.174 0.000 1.078 185 K CA 1.088 57.235 56.287 -0.232 0.000 0.957 185 K CB 0.644 32.893 32.500 -0.418 0.000 1.018 185 K HN 0.276 nan 8.250 nan 0.000 0.484 186 V N 1.259 121.073 119.914 -0.167 0.000 2.256 186 V HA -0.044 4.093 4.120 0.029 0.000 0.240 186 V C 2.322 178.402 176.094 -0.024 0.000 1.036 186 V CA 1.991 64.242 62.300 -0.082 0.000 1.008 186 V CB -0.369 31.420 31.823 -0.057 0.000 0.648 186 V HN 0.450 nan 8.190 nan 0.000 0.453 187 A N -1.435 121.392 122.820 0.012 0.000 2.067 187 A HA -0.038 4.300 4.320 0.029 0.000 0.217 187 A C 1.191 178.723 177.584 -0.087 0.000 1.156 187 A CA 0.651 52.700 52.037 0.020 0.000 0.683 187 A CB -0.370 18.655 19.000 0.041 0.000 0.808 187 A HN 0.587 nan 8.150 nan 0.000 0.455 188 K N -0.525 119.780 120.400 -0.157 0.000 3.419 188 K HA -0.116 4.221 4.320 0.029 0.000 0.272 188 K C -0.492 175.880 176.600 -0.380 0.000 0.973 188 K CA 0.333 56.510 56.287 -0.183 0.000 0.749 188 K CB -2.002 30.461 32.500 -0.061 0.000 1.403 188 K HN 0.257 nan 8.250 nan 0.000 0.456 189 V N 1.694 121.225 119.914 -0.639 0.000 2.644 189 V HA -0.089 4.048 4.120 0.029 0.000 0.305 189 V C 1.342 177.229 176.094 -0.346 0.000 1.053 189 V CA 1.033 62.782 62.300 -0.918 0.000 1.186 189 V CB 0.681 32.169 31.823 -0.559 0.000 0.895 189 V HN 0.525 nan 8.190 nan 0.000 0.490 190 T N 2.998 117.479 114.554 -0.121 0.000 2.934 190 T HA 0.394 4.761 4.350 0.029 0.000 0.283 190 T C -0.213 174.518 174.700 0.051 0.000 1.005 190 T CA -0.763 61.360 62.100 0.040 0.000 1.041 190 T CB 1.213 70.173 68.868 0.154 0.000 1.042 190 T HN 0.653 nan 8.240 nan 0.000 0.505 191 Q N 0.150 119.969 119.800 0.032 0.000 2.300 191 Q HA 0.360 4.718 4.340 0.029 0.000 0.280 191 Q C 1.341 177.371 176.000 0.050 0.000 1.033 191 Q CA 1.295 57.116 55.803 0.030 0.000 0.903 191 Q CB -0.124 28.626 28.738 0.020 0.000 1.195 191 Q HN 1.261 nan 8.270 nan 0.000 0.386 192 G N 2.287 111.118 108.800 0.052 0.000 2.175 192 G HA2 -0.286 3.692 3.960 0.029 0.000 0.244 192 G HA3 -0.286 3.692 3.960 0.029 0.000 0.244 192 G C 0.047 174.996 174.900 0.082 0.000 0.982 192 G CA 0.274 45.408 45.100 0.056 0.000 0.641 192 G HN 0.808 nan 8.290 nan 0.000 0.527 193 S N -0.349 115.428 115.700 0.129 0.000 2.632 193 S HA 0.689 5.177 4.470 0.029 0.000 0.267 193 S C 0.112 174.813 174.600 0.168 0.000 1.276 193 S CA 0.359 58.673 58.200 0.190 0.000 0.998 193 S CB 1.865 65.300 63.200 0.393 0.000 0.953 193 S HN 0.508 nan 8.310 nan 0.000 0.547 194 T N 1.573 116.222 114.554 0.158 0.000 2.767 194 T HA 0.507 4.875 4.350 0.029 0.000 0.288 194 T C -0.445 174.371 174.700 0.193 0.000 0.963 194 T CA -0.407 61.771 62.100 0.130 0.000 1.019 194 T CB -0.121 68.793 68.868 0.078 0.000 0.923 194 T HN 0.757 nan 8.240 nan 0.000 0.468 195 C N 2.850 122.270 119.300 0.201 0.000 2.561 195 C HA 0.926 5.403 4.460 0.029 0.000 0.319 195 C C 0.436 175.550 174.990 0.206 0.000 1.198 195 C CA -0.922 58.268 59.018 0.287 0.000 1.665 195 C CB 0.801 28.742 27.740 0.336 0.000 2.258 195 C HN 1.008 nan 8.230 nan 0.000 0.493 196 A N 1.895 124.868 122.820 0.256 0.000 2.355 196 A HA 0.838 5.175 4.320 0.029 0.000 0.317 196 A C -1.129 176.644 177.584 0.315 0.000 1.094 196 A CA -0.320 51.820 52.037 0.172 0.000 0.764 196 A CB 0.921 20.011 19.000 0.149 0.000 1.230 196 A HN 0.749 nan 8.150 nan 0.000 0.448 197 V N 2.520 122.526 119.914 0.154 0.000 2.443 197 V HA 0.378 4.516 4.120 0.029 0.000 0.293 197 V C -1.278 174.892 176.094 0.126 0.000 1.021 197 V CA -0.239 62.205 62.300 0.239 0.000 0.848 197 V CB 0.878 32.756 31.823 0.092 0.000 0.998 197 V HN 0.715 nan 8.190 nan 0.000 0.424 198 F N 3.222 123.259 119.950 0.145 0.000 2.375 198 F HA 0.715 5.267 4.527 0.041 0.000 0.362 198 F C 0.941 176.812 175.800 0.119 0.000 1.129 198 F CA -0.007 58.064 58.000 0.119 0.000 1.154 198 F CB 1.346 40.412 39.000 0.111 0.000 1.205 198 F HN 0.767 nan 8.300 nan 0.000 0.513 199 G N 4.050 112.984 108.800 0.224 0.000 3.444 199 G HA2 -0.096 3.882 3.960 0.029 0.000 0.685 199 G HA3 -0.096 3.882 3.960 0.029 0.000 0.685 199 G C -0.934 174.048 174.900 0.137 0.000 1.145 199 G CA -1.131 44.076 45.100 0.180 0.000 0.973 199 G HN 0.650 nan 8.290 nan 0.000 0.525 200 L N 2.814 124.112 121.223 0.126 0.000 3.100 200 L HA 0.490 4.847 4.340 0.029 0.000 0.259 200 L C 1.471 178.398 176.870 0.094 0.000 1.316 200 L CA 0.043 54.950 54.840 0.112 0.000 0.992 200 L CB 0.291 42.440 42.059 0.149 0.000 1.390 200 L HN 0.765 nan 8.230 nan 0.000 0.550 201 G N -0.603 108.248 108.800 0.085 0.000 2.543 201 G HA2 0.369 4.346 3.960 0.029 0.000 0.267 201 G HA3 0.369 4.346 3.960 0.029 0.000 0.267 201 G C 1.027 175.967 174.900 0.068 0.000 1.406 201 G CA 0.209 45.351 45.100 0.069 0.000 1.048 201 G HN 0.255 nan 8.290 nan 0.000 0.548 202 G N -1.261 107.575 108.800 0.061 0.000 2.440 202 G HA2 -0.158 3.819 3.960 0.029 0.000 0.218 202 G HA3 -0.158 3.819 3.960 0.029 0.000 0.218 202 G C 1.549 176.494 174.900 0.075 0.000 1.154 202 G CA 1.550 46.692 45.100 0.070 0.000 0.767 202 G HN 0.415 nan 8.290 nan 0.000 0.552 203 V N 1.131 121.086 119.914 0.069 0.000 2.488 203 V HA 0.062 4.199 4.120 0.029 0.000 0.246 203 V C 3.062 179.174 176.094 0.030 0.000 1.046 203 V CA 1.604 63.938 62.300 0.057 0.000 1.053 203 V CB -0.640 31.229 31.823 0.077 0.000 0.679 203 V HN 0.427 nan 8.190 nan 0.000 0.458 204 G N 0.028 108.858 108.800 0.049 0.000 2.408 204 G HA2 -0.161 3.816 3.960 0.029 0.000 0.217 204 G HA3 -0.161 3.816 3.960 0.029 0.000 0.217 204 G C 1.552 176.458 174.900 0.011 0.000 1.150 204 G CA 0.638 45.760 45.100 0.036 0.000 0.776 204 G HN 0.450 nan 8.290 nan 0.000 0.542 205 L N 0.877 122.125 121.223 0.041 0.000 2.141 205 L HA -0.044 4.313 4.340 0.029 0.000 0.209 205 L C 3.052 179.952 176.870 0.049 0.000 1.094 205 L CA 0.982 55.853 54.840 0.051 0.000 0.763 205 L CB -0.291 41.815 42.059 0.078 0.000 0.908 205 L HN 0.178 nan 8.230 nan 0.000 0.437 206 S N -0.502 115.221 115.700 0.039 0.000 2.406 206 S HA -0.104 4.383 4.470 0.029 0.000 0.228 206 S C 2.054 176.591 174.600 -0.104 0.000 1.020 206 S CA 0.763 58.965 58.200 0.003 0.000 0.965 206 S CB -0.058 63.101 63.200 -0.069 0.000 0.798 206 S HN 0.153 nan 8.310 nan 0.000 0.488 207 V N 2.200 122.015 119.914 -0.165 0.000 2.343 207 V HA -0.146 3.991 4.120 0.029 0.000 0.247 207 V C 2.057 177.974 176.094 -0.296 0.000 1.051 207 V CA 1.467 63.562 62.300 -0.341 0.000 1.036 207 V CB -0.599 30.957 31.823 -0.444 0.000 0.654 207 V HN 0.459 nan 8.190 nan 0.000 0.451 208 I N -0.762 119.715 120.570 -0.155 0.000 2.226 208 I HA -0.315 3.872 4.170 0.029 0.000 0.245 208 I C 2.537 178.631 176.117 -0.037 0.000 1.100 208 I CA 1.759 63.006 61.300 -0.089 0.000 1.374 208 I CB -0.310 37.674 38.000 -0.026 0.000 1.057 208 I HN 0.290 nan 8.210 nan 0.000 0.413 209 M N 0.199 119.818 119.600 0.031 0.000 2.080 209 M HA -0.174 4.324 4.480 0.029 0.000 0.260 209 M C 2.388 178.743 176.300 0.091 0.000 1.068 209 M CA 2.213 57.596 55.300 0.138 0.000 1.109 209 M CB -0.962 31.809 32.600 0.285 0.000 1.342 209 M HN 0.381 nan 8.290 nan 0.000 0.405 210 G N -0.730 108.015 108.800 -0.092 0.000 2.408 210 G HA2 -0.179 3.799 3.960 0.029 0.000 0.217 210 G HA3 -0.179 3.799 3.960 0.029 0.000 0.217 210 G C 1.483 176.190 174.900 -0.322 0.000 1.150 210 G CA 0.883 45.695 45.100 -0.479 0.000 0.776 210 G HN 0.473 nan 8.290 nan 0.000 0.542 211 C N 0.047 119.203 119.300 -0.240 0.000 2.440 211 C HA 0.091 4.569 4.460 0.029 0.000 0.278 211 C C 2.717 177.658 174.990 -0.082 0.000 1.295 211 C CA 1.066 59.985 59.018 -0.166 0.000 1.738 211 C CB -0.449 27.219 27.740 -0.120 0.000 1.987 211 C HN 0.528 nan 8.230 nan 0.000 0.492 212 K N 1.906 122.283 120.400 -0.039 0.000 2.057 212 K HA -0.062 4.276 4.320 0.029 0.000 0.207 212 K C 2.011 178.622 176.600 0.019 0.000 1.049 212 K CA 1.827 58.119 56.287 0.008 0.000 0.931 212 K CB -0.439 32.085 32.500 0.040 0.000 0.714 212 K HN 0.351 nan 8.250 nan 0.000 0.440 213 A N 0.374 123.209 122.820 0.024 0.000 1.969 213 A HA 0.014 4.352 4.320 0.029 0.000 0.218 213 A C 2.199 179.774 177.584 -0.015 0.000 1.169 213 A CA 1.673 53.737 52.037 0.046 0.000 0.635 213 A CB -0.783 18.280 19.000 0.106 0.000 0.810 213 A HN 0.426 nan 8.150 nan 0.000 0.445 214 A N -1.757 121.014 122.820 -0.081 0.000 2.235 214 A HA 0.406 4.743 4.320 0.029 0.000 0.208 214 A C 1.699 179.259 177.584 -0.041 0.000 1.172 214 A CA 1.185 53.171 52.037 -0.085 0.000 0.786 214 A CB -0.929 17.977 19.000 -0.156 0.000 0.804 214 A HN 1.882 nan 8.150 nan 0.000 0.479 215 G N -1.848 106.943 108.800 -0.016 0.000 2.132 215 G HA2 0.119 4.096 3.960 0.029 0.000 0.234 215 G HA3 0.119 4.096 3.960 0.029 0.000 0.234 215 G C 0.410 175.320 174.900 0.017 0.000 0.989 215 G CA 0.194 45.298 45.100 0.007 0.000 0.676 215 G HN 1.613 nan 8.290 nan 0.000 0.522 216 A N -0.146 122.683 122.820 0.015 0.000 2.565 216 A HA 0.659 4.996 4.320 0.029 0.000 0.237 216 A C 1.682 179.294 177.584 0.047 0.000 1.053 216 A CA 1.210 53.275 52.037 0.048 0.000 0.755 216 A CB 0.400 19.434 19.000 0.056 0.000 0.980 216 A HN 1.845 nan 8.150 nan 0.000 0.506 217 A N 2.318 125.172 122.820 0.056 0.000 2.021 217 A HA 0.271 4.608 4.320 0.029 0.000 0.216 217 A C 1.238 178.846 177.584 0.040 0.000 1.163 217 A CA 1.231 53.294 52.037 0.043 0.000 0.676 217 A CB 0.013 19.039 19.000 0.043 0.000 0.818 217 A HN 0.833 nan 8.150 nan 0.000 0.453 218 R N -0.762 119.768 120.500 0.050 0.000 2.548 218 R HA 0.642 4.999 4.340 0.029 0.000 0.280 218 R C -2.174 174.154 176.300 0.045 0.000 1.061 218 R CA -0.459 55.663 56.100 0.037 0.000 0.915 218 R CB 1.155 31.476 30.300 0.035 0.000 1.210 218 R HN 0.189 nan 8.270 nan 0.000 0.442 219 I N 6.315 126.900 120.570 0.024 0.000 2.476 219 I HA 0.331 4.518 4.170 0.029 0.000 0.281 219 I C -0.609 175.500 176.117 -0.013 0.000 1.040 219 I CA -0.563 60.752 61.300 0.024 0.000 1.094 219 I CB 1.909 39.918 38.000 0.014 0.000 1.219 219 I HN 0.489 nan 8.210 nan 0.000 0.450 220 I N 5.422 125.980 120.570 -0.021 0.000 2.304 220 I HA 0.371 4.559 4.170 0.029 0.000 0.291 220 I C 0.960 177.006 176.117 -0.118 0.000 1.018 220 I CA -0.134 61.116 61.300 -0.084 0.000 1.260 220 I CB 1.231 39.181 38.000 -0.085 0.000 1.390 220 I HN 0.589 nan 8.210 nan 0.000 0.475 221 G N 5.710 114.415 108.800 -0.159 0.000 2.372 221 G HA2 0.540 4.517 3.960 0.029 0.000 0.283 221 G HA3 0.540 4.517 3.960 0.029 0.000 0.283 221 G C -0.662 174.100 174.900 -0.230 0.000 1.177 221 G CA -0.262 44.746 45.100 -0.153 0.000 0.842 221 G HN 0.368 nan 8.290 nan 0.000 0.503 222 V N 3.060 122.848 119.914 -0.210 0.000 2.444 222 V HA 0.527 4.664 4.120 0.029 0.000 0.294 222 V C -0.801 175.314 176.094 0.034 0.000 1.022 222 V CA -0.714 61.455 62.300 -0.219 0.000 0.850 222 V CB 1.649 33.068 31.823 -0.673 0.000 0.992 222 V HN 0.807 nan 8.190 nan 0.000 0.426 223 D N 2.572 123.123 120.400 0.251 0.000 2.655 223 D HA 0.375 5.033 4.640 0.029 0.000 0.229 223 D C 0.526 176.953 176.300 0.211 0.000 1.229 223 D CA -0.488 53.659 54.000 0.245 0.000 0.807 223 D CB 2.651 43.612 40.800 0.269 0.000 1.514 223 D HN 0.495 nan 8.370 nan 0.000 0.444 224 I N -0.454 120.188 120.570 0.119 0.000 3.564 224 I HA 0.221 4.408 4.170 0.029 0.000 0.294 224 I C 0.499 176.598 176.117 -0.029 0.000 1.289 224 I CA 0.034 61.376 61.300 0.070 0.000 1.325 224 I CB -0.090 37.955 38.000 0.075 0.000 1.039 224 I HN -0.045 nan 8.210 nan 0.000 0.474 225 N N 2.911 121.561 118.700 -0.083 0.000 2.609 225 N HA 0.113 4.871 4.740 0.029 0.000 0.234 225 N C 0.878 176.133 175.510 -0.425 0.000 1.001 225 N CA -0.499 52.452 53.050 -0.165 0.000 0.926 225 N CB 1.028 39.466 38.487 -0.083 0.000 1.130 225 N HN 0.395 nan 8.380 nan 0.000 0.510 226 K N 1.451 121.497 120.400 -0.591 0.000 2.442 226 K HA -0.062 4.275 4.320 0.029 0.000 0.198 226 K C 0.000 176.179 176.600 -0.702 0.000 1.044 226 K CA 1.031 56.623 56.287 -1.159 0.000 0.948 226 K CB 0.264 32.382 32.500 -0.637 0.000 0.762 226 K HN 0.203 nan 8.250 nan 0.000 0.472 227 D N 1.356 121.556 120.400 -0.334 0.000 2.310 227 D HA -0.069 4.589 4.640 0.029 0.000 0.212 227 D C 1.230 177.472 176.300 -0.097 0.000 0.965 227 D CA 0.727 54.631 54.000 -0.160 0.000 0.879 227 D CB 0.147 40.895 40.800 -0.086 0.000 0.921 227 D HN 0.192 nan 8.370 nan 0.000 0.510 228 K N 0.070 120.398 120.400 -0.120 0.000 2.432 228 K HA -0.001 4.337 4.320 0.029 0.000 0.196 228 K C 1.555 178.275 176.600 0.201 0.000 1.038 228 K CA 0.128 56.439 56.287 0.040 0.000 0.986 228 K CB -0.220 32.324 32.500 0.072 0.000 0.782 228 K HN 0.194 nan 8.250 nan 0.000 0.485 229 F N 1.199 121.162 119.950 0.022 0.000 2.234 229 F HA -0.012 4.532 4.527 0.028 0.000 0.299 229 F C 2.364 178.176 175.800 0.019 0.000 1.087 229 F CA 0.235 58.246 58.000 0.019 0.000 1.340 229 F CB -1.261 37.750 39.000 0.017 0.000 1.031 229 F HN -0.028 nan 8.300 nan 0.000 0.500 230 A N -0.148 122.790 122.820 0.196 0.000 1.898 230 A HA -0.209 4.128 4.320 0.029 0.000 0.216 230 A C 2.263 179.904 177.584 0.094 0.000 1.181 230 A CA 1.760 53.868 52.037 0.118 0.000 0.620 230 A CB -0.628 18.420 19.000 0.079 0.000 0.819 230 A HN 0.242 nan 8.150 nan 0.000 0.442 231 K N -0.222 120.235 120.400 0.094 0.000 2.097 231 K HA 0.047 4.385 4.320 0.029 0.000 0.205 231 K C 2.057 178.707 176.600 0.083 0.000 1.050 231 K CA 1.186 57.520 56.287 0.078 0.000 0.938 231 K CB -0.339 32.206 32.500 0.075 0.000 0.718 231 K HN 0.382 nan 8.250 nan 0.000 0.442 232 A N 1.273 124.155 122.820 0.103 0.000 1.877 232 A HA -0.187 4.150 4.320 0.029 0.000 0.216 232 A C 1.795 179.408 177.584 0.048 0.000 1.186 232 A CA 1.596 53.680 52.037 0.079 0.000 0.620 232 A CB -0.372 18.680 19.000 0.086 0.000 0.822 232 A HN 0.186 nan 8.150 nan 0.000 0.443 233 K N -0.371 120.057 120.400 0.047 0.000 2.057 233 K HA -0.200 4.138 4.320 0.029 0.000 0.207 233 K C 2.022 178.644 176.600 0.037 0.000 1.049 233 K CA 1.462 57.766 56.287 0.029 0.000 0.931 233 K CB -0.293 32.226 32.500 0.031 0.000 0.714 233 K HN 0.766 nan 8.250 nan 0.000 0.440 234 E N 1.267 121.496 120.200 0.047 0.000 2.077 234 E HA -0.156 4.212 4.350 0.029 0.000 0.193 234 E C 1.682 178.313 176.600 0.052 0.000 0.989 234 E CA 1.518 57.946 56.400 0.047 0.000 0.800 234 E CB 0.174 29.903 29.700 0.049 0.000 0.746 234 E HN 0.181 nan 8.360 nan 0.000 0.452 235 V N -3.535 116.415 119.914 0.059 0.000 3.649 235 V HA 0.442 4.579 4.120 0.029 0.000 0.275 235 V C 1.115 177.246 176.094 0.061 0.000 1.281 235 V CA 0.696 63.039 62.300 0.071 0.000 1.143 235 V CB 0.459 32.335 31.823 0.088 0.000 0.892 235 V HN 0.355 nan 8.190 nan 0.000 0.441 236 G N -0.624 108.202 108.800 0.043 0.000 3.246 236 G HA2 0.145 4.122 3.960 0.029 0.000 0.218 236 G HA3 0.145 4.122 3.960 0.029 0.000 0.218 236 G C 0.452 175.361 174.900 0.015 0.000 0.978 236 G CA 0.009 45.129 45.100 0.032 0.000 0.825 236 G HN 1.234 nan 8.290 nan 0.000 0.546 237 A N 1.297 124.120 122.820 0.006 0.000 2.520 237 A HA 0.539 4.877 4.320 0.029 0.000 0.245 237 A C 1.696 179.268 177.584 -0.019 0.000 1.072 237 A CA 1.608 53.636 52.037 -0.016 0.000 0.761 237 A CB 0.276 19.253 19.000 -0.038 0.000 1.004 237 A HN 1.223 nan 8.150 nan 0.000 0.499 238 T N -0.358 114.182 114.554 -0.023 0.000 2.978 238 T HA 0.148 4.516 4.350 0.029 0.000 0.262 238 T C 0.449 175.123 174.700 -0.042 0.000 1.063 238 T CA 1.017 63.105 62.100 -0.020 0.000 1.140 238 T CB -0.265 68.598 68.868 -0.008 0.000 0.886 238 T HN 0.867 nan 8.240 nan 0.000 0.470 239 E N -0.915 119.239 120.200 -0.076 0.000 2.430 239 E HA 0.538 4.905 4.350 0.029 0.000 0.279 239 E C -1.887 174.585 176.600 -0.215 0.000 1.003 239 E CA -1.143 55.188 56.400 -0.116 0.000 0.801 239 E CB 1.283 30.932 29.700 -0.085 0.000 1.313 239 E HN 0.127 nan 8.360 nan 0.000 0.459 240 C N 0.949 120.035 119.300 -0.357 0.000 2.547 240 C HA 0.704 5.181 4.460 0.029 0.000 0.313 240 C C -0.438 174.170 174.990 -0.637 0.000 1.191 240 C CA -0.496 58.105 59.018 -0.694 0.000 1.474 240 C CB 1.180 28.113 27.740 -1.344 0.000 2.081 240 C HN 0.555 nan 8.230 nan 0.000 0.476 241 V N 1.529 121.179 119.914 -0.440 0.000 2.604 241 V HA 0.653 4.791 4.120 0.029 0.000 0.305 241 V C -0.642 175.545 176.094 0.154 0.000 1.043 241 V CA -0.477 61.776 62.300 -0.080 0.000 0.888 241 V CB 1.810 33.605 31.823 -0.046 0.000 0.995 241 V HN 0.818 nan 8.190 nan 0.000 0.429 242 N N 4.542 123.488 118.700 0.411 0.000 2.457 242 N HA 0.478 5.236 4.740 0.029 0.000 0.250 242 N C -1.893 173.828 175.510 0.351 0.000 0.982 242 N CA -2.293 51.009 53.050 0.421 0.000 0.941 242 N CB 2.000 40.709 38.487 0.370 0.000 1.120 242 N HN 0.370 nan 8.380 nan 0.000 0.505 243 P HA -0.150 nan 4.420 nan 0.000 0.218 243 P C 0.542 178.002 177.300 0.267 0.000 1.146 243 P CA 1.432 64.667 63.100 0.225 0.000 0.820 243 P CB 0.329 32.119 31.700 0.150 0.000 0.778 244 Q N -1.263 118.657 119.800 0.199 0.000 2.435 244 Q HA -0.089 4.268 4.340 0.029 0.000 0.207 244 Q C 0.988 177.048 176.000 0.100 0.000 0.956 244 Q CA 0.688 56.571 55.803 0.132 0.000 0.917 244 Q CB -0.297 28.491 28.738 0.083 0.000 0.997 244 Q HN 0.313 nan 8.270 nan 0.000 0.497 245 D N -0.705 119.754 120.400 0.098 0.000 2.347 245 D HA -0.027 4.631 4.640 0.029 0.000 0.213 245 D C -0.437 175.704 176.300 -0.265 0.000 0.985 245 D CA 0.735 54.657 54.000 -0.131 0.000 0.879 245 D CB 0.238 40.861 40.800 -0.295 0.000 0.919 245 D HN 0.166 nan 8.370 nan 0.000 0.526 246 Y N -0.007 120.314 120.300 0.035 0.000 2.446 246 Y HA 0.331 4.899 4.550 0.031 0.000 0.338 246 Y C 1.465 177.381 175.900 0.025 0.000 1.055 246 Y CA -0.766 57.351 58.100 0.028 0.000 1.101 246 Y CB 1.586 40.063 38.460 0.028 0.000 1.221 246 Y HN -0.399 nan 8.280 nan 0.000 0.460 247 K N 1.134 121.641 120.400 0.179 0.000 2.393 247 K HA 0.072 4.409 4.320 0.029 0.000 0.193 247 K C -0.197 176.468 176.600 0.109 0.000 1.026 247 K CA 0.246 56.600 56.287 0.111 0.000 1.064 247 K CB 0.288 32.829 32.500 0.069 0.000 0.833 247 K HN 0.555 nan 8.250 nan 0.000 0.521 248 K N 1.394 121.876 120.400 0.136 0.000 2.221 248 K HA 0.397 4.734 4.320 0.029 0.000 0.243 248 K C -2.824 173.803 176.600 0.044 0.000 0.968 248 K CA -2.208 54.122 56.287 0.072 0.000 0.846 248 K CB 0.915 33.449 32.500 0.056 0.000 1.141 248 K HN -0.298 nan 8.250 nan 0.000 0.434 249 P HA -0.029 nan 4.420 nan 0.000 0.269 249 P C 0.499 177.779 177.300 -0.033 0.000 1.209 249 P CA -0.311 62.793 63.100 0.007 0.000 0.776 249 P CB 0.553 32.256 31.700 0.006 0.000 0.876 250 I N 2.221 122.776 120.570 -0.024 0.000 2.454 250 I HA -0.253 3.935 4.170 0.029 0.000 0.254 250 I C 2.222 178.315 176.117 -0.039 0.000 1.156 250 I CA 1.500 62.752 61.300 -0.081 0.000 1.433 250 I CB -0.671 37.330 38.000 0.002 0.000 1.082 250 I HN 0.325 nan 8.210 nan 0.000 0.432 251 Q N 0.270 120.077 119.800 0.013 0.000 2.226 251 Q HA -0.226 4.131 4.340 0.029 0.000 0.204 251 Q C 1.739 177.717 176.000 -0.037 0.000 0.975 251 Q CA 1.661 57.469 55.803 0.007 0.000 0.866 251 Q CB -0.896 27.830 28.738 -0.020 0.000 0.915 251 Q HN 0.606 nan 8.270 nan 0.000 0.440 252 E N 0.663 120.834 120.200 -0.049 0.000 2.047 252 E HA -0.099 4.268 4.350 0.029 0.000 0.191 252 E C 2.264 178.822 176.600 -0.070 0.000 0.987 252 E CA 1.355 57.724 56.400 -0.053 0.000 0.799 252 E CB 0.046 29.723 29.700 -0.039 0.000 0.752 252 E HN 0.176 nan 8.360 nan 0.000 0.449 253 V N 1.611 121.452 119.914 -0.121 0.000 2.287 253 V HA -0.276 3.861 4.120 0.029 0.000 0.248 253 V C 2.363 178.379 176.094 -0.130 0.000 1.053 253 V CA 1.611 63.806 62.300 -0.175 0.000 1.027 253 V CB -0.455 31.099 31.823 -0.447 0.000 0.646 253 V HN 0.254 nan 8.190 nan 0.000 0.447 254 L N -0.628 120.526 121.223 -0.116 0.000 2.093 254 L HA -0.140 4.217 4.340 0.029 0.000 0.208 254 L C 2.610 179.449 176.870 -0.052 0.000 1.085 254 L CA 1.733 56.528 54.840 -0.075 0.000 0.755 254 L CB -0.825 41.215 42.059 -0.033 0.000 0.904 254 L HN 0.339 nan 8.230 nan 0.000 0.435 255 T N -1.029 113.494 114.554 -0.052 0.000 2.777 255 T HA -0.224 4.143 4.350 0.029 0.000 0.266 255 T C 1.795 176.467 174.700 -0.045 0.000 1.040 255 T CA 1.393 63.461 62.100 -0.053 0.000 1.141 255 T CB -0.050 68.782 68.868 -0.060 0.000 0.868 255 T HN 0.349 nan 8.240 nan 0.000 0.444 256 E N 0.521 120.697 120.200 -0.041 0.000 2.077 256 E HA -0.097 4.271 4.350 0.029 0.000 0.193 256 E C 2.172 178.759 176.600 -0.022 0.000 0.989 256 E CA 0.959 57.343 56.400 -0.027 0.000 0.800 256 E CB -0.139 29.550 29.700 -0.020 0.000 0.746 256 E HN 0.465 nan 8.360 nan 0.000 0.452 257 M N 0.215 119.798 119.600 -0.027 0.000 2.202 257 M HA -0.131 4.366 4.480 0.029 0.000 0.262 257 M C 2.044 178.334 176.300 -0.015 0.000 1.063 257 M CA 1.674 56.962 55.300 -0.020 0.000 1.097 257 M CB 0.070 32.652 32.600 -0.031 0.000 1.382 257 M HN 0.101 nan 8.290 nan 0.000 0.413 258 S N -1.507 114.181 115.700 -0.020 0.000 2.568 258 S HA 0.209 4.696 4.470 0.029 0.000 0.232 258 S C 0.043 174.636 174.600 -0.012 0.000 0.975 258 S CA -0.536 57.657 58.200 -0.012 0.000 0.949 258 S CB -0.587 62.605 63.200 -0.014 0.000 0.829 258 S HN 0.565 nan 8.310 nan 0.000 0.479 259 N N 1.497 120.188 118.700 -0.016 0.000 2.671 259 N HA -0.097 4.660 4.740 0.029 0.000 0.261 259 N C 0.571 176.064 175.510 -0.028 0.000 1.053 259 N CA 0.545 53.586 53.050 -0.016 0.000 0.732 259 N CB -1.422 37.062 38.487 -0.004 0.000 0.887 259 N HN 0.933 nan 8.380 nan 0.000 0.546 260 G N -1.410 107.363 108.800 -0.045 0.000 2.134 260 G HA2 0.311 4.289 3.960 0.029 0.000 0.209 260 G HA3 0.311 4.289 3.960 0.029 0.000 0.209 260 G C 0.385 175.223 174.900 -0.104 0.000 0.993 260 G CA 0.026 45.084 45.100 -0.069 0.000 0.669 260 G HN 1.489 nan 8.290 nan 0.000 0.519 261 G N -2.165 106.580 108.800 -0.091 0.000 2.379 261 G HA2 0.541 4.519 3.960 0.029 0.000 0.609 261 G HA3 0.541 4.519 3.960 0.029 0.000 0.609 261 G C -0.101 174.740 174.900 -0.098 0.000 1.484 261 G CA 0.193 45.221 45.100 -0.119 0.000 0.921 261 G HN 1.902 nan 8.290 nan 0.000 0.658 262 V N -0.784 119.082 119.914 -0.079 0.000 3.083 262 V HA 0.609 4.746 4.120 0.029 0.000 0.306 262 V C 1.041 177.069 176.094 -0.111 0.000 1.077 262 V CA 0.511 62.784 62.300 -0.044 0.000 1.073 262 V CB 1.560 33.393 31.823 0.016 0.000 1.081 262 V HN 0.714 nan 8.190 nan 0.000 0.474 263 D N 0.469 120.808 120.400 -0.103 0.000 2.137 263 D HA 0.079 4.736 4.640 0.029 0.000 0.202 263 D C -0.118 175.719 176.300 -0.772 0.000 0.970 263 D CA 1.842 55.628 54.000 -0.356 0.000 0.837 263 D CB 0.133 40.739 40.800 -0.324 0.000 0.981 263 D HN 0.541 nan 8.370 nan 0.000 0.475 264 F N 0.279 120.239 119.950 0.017 0.000 2.539 264 F HA 0.246 4.790 4.527 0.028 0.000 0.318 264 F C 0.077 175.809 175.800 -0.114 0.000 1.135 264 F CA -0.983 56.969 58.000 -0.079 0.000 0.915 264 F CB 2.083 41.092 39.000 0.016 0.000 1.176 264 F HN -0.310 nan 8.300 nan 0.000 0.440 265 S N 1.744 117.351 115.700 -0.155 0.000 2.568 265 S HA 0.881 5.369 4.470 0.029 0.000 0.293 265 S C -1.369 173.022 174.600 -0.349 0.000 1.089 265 S CA -0.722 57.458 58.200 -0.033 0.000 0.945 265 S CB 1.859 65.096 63.200 0.061 0.000 1.077 265 S HN 0.314 nan 8.310 nan 0.000 0.485 266 F N 0.508 120.592 119.950 0.224 0.000 2.539 266 F HA 0.497 5.043 4.527 0.032 0.000 0.318 266 F C 0.127 176.047 175.800 0.199 0.000 1.135 266 F CA -0.601 57.503 58.000 0.174 0.000 0.915 266 F CB 1.974 41.058 39.000 0.140 0.000 1.176 266 F HN 0.617 nan 8.300 nan 0.000 0.440 267 E N 2.917 123.272 120.200 0.259 0.000 2.109 267 E HA 0.448 4.815 4.350 0.029 0.000 0.278 267 E C -0.931 175.796 176.600 0.211 0.000 0.954 267 E CA -0.185 56.325 56.400 0.182 0.000 0.779 267 E CB 1.725 31.457 29.700 0.054 0.000 1.093 267 E HN 0.516 nan 8.360 nan 0.000 0.401 268 V N 6.691 126.744 119.914 0.232 0.000 2.778 268 V HA 0.220 4.358 4.120 0.029 0.000 0.356 268 V C 0.778 176.974 176.094 0.169 0.000 1.283 268 V CA -0.054 62.358 62.300 0.186 0.000 1.247 268 V CB -0.363 31.564 31.823 0.172 0.000 1.408 268 V HN 0.627 nan 8.190 nan 0.000 0.620 269 I N 0.470 121.139 120.570 0.165 0.000 3.650 269 I HA 0.551 4.739 4.170 0.029 0.000 0.261 269 I C 1.670 177.883 176.117 0.160 0.000 1.154 269 I CA 0.839 62.234 61.300 0.159 0.000 1.418 269 I CB 0.580 38.676 38.000 0.160 0.000 1.539 269 I HN 0.439 nan 8.210 nan 0.000 0.449 270 G N 2.156 111.031 108.800 0.125 0.000 2.155 270 G HA2 -0.125 3.852 3.960 0.029 0.000 0.135 270 G HA3 -0.125 3.852 3.960 0.029 0.000 0.135 270 G C -0.115 174.815 174.900 0.049 0.000 1.023 270 G CA -0.646 44.508 45.100 0.090 0.000 0.688 270 G HN 0.177 nan 8.290 nan 0.000 0.499 271 R N -0.508 120.024 120.500 0.054 0.000 2.604 271 R HA 0.673 5.030 4.340 0.029 0.000 0.287 271 R C 1.607 177.923 176.300 0.027 0.000 0.970 271 R CA -0.909 55.214 56.100 0.039 0.000 0.946 271 R CB 1.157 31.490 30.300 0.055 0.000 1.127 271 R HN 0.092 nan 8.270 nan 0.000 0.473 272 L N 1.551 122.785 121.223 0.019 0.000 2.093 272 L HA -0.200 4.157 4.340 0.029 0.000 0.208 272 L C 1.882 178.769 176.870 0.029 0.000 1.085 272 L CA 1.273 56.128 54.840 0.024 0.000 0.755 272 L CB -0.430 41.639 42.059 0.016 0.000 0.904 272 L HN 0.779 nan 8.230 nan 0.000 0.435 273 D N -0.456 119.957 120.400 0.020 0.000 2.117 273 D HA -0.180 4.477 4.640 0.029 0.000 0.198 273 D C 1.860 178.149 176.300 -0.018 0.000 0.982 273 D CA 1.975 55.981 54.000 0.010 0.000 0.828 273 D CB -0.689 40.123 40.800 0.020 0.000 0.967 273 D HN 0.346 nan 8.370 nan 0.000 0.464 274 T N -1.382 113.160 114.554 -0.020 0.000 2.951 274 T HA -0.000 4.367 4.350 0.029 0.000 0.268 274 T C 2.278 176.864 174.700 -0.190 0.000 1.073 274 T CA 0.661 62.698 62.100 -0.105 0.000 1.134 274 T CB -0.367 68.492 68.868 -0.015 0.000 0.884 274 T HN 0.062 nan 8.240 nan 0.000 0.479 275 M N 0.880 120.451 119.600 -0.048 0.000 2.117 275 M HA -0.037 4.460 4.480 0.029 0.000 0.262 275 M C 2.443 178.770 176.300 0.046 0.000 1.065 275 M CA 1.281 56.609 55.300 0.047 0.000 1.114 275 M CB -0.504 32.189 32.600 0.155 0.000 1.361 275 M HN 0.136 nan 8.290 nan 0.000 0.408 276 V N -0.270 119.651 119.914 0.012 0.000 2.358 276 V HA -0.223 3.915 4.120 0.029 0.000 0.246 276 V C 2.270 178.246 176.094 -0.198 0.000 1.047 276 V CA 2.140 64.384 62.300 -0.094 0.000 1.035 276 V CB -1.087 30.708 31.823 -0.046 0.000 0.658 276 V HN 0.501 nan 8.190 nan 0.000 0.452 277 T N 0.594 115.030 114.554 -0.195 0.000 2.746 277 T HA -0.154 4.213 4.350 0.029 0.000 0.267 277 T C 2.089 176.572 174.700 -0.361 0.000 1.039 277 T CA 1.613 63.578 62.100 -0.224 0.000 1.142 277 T CB -0.426 68.341 68.868 -0.168 0.000 0.866 277 T HN 0.566 nan 8.240 nan 0.000 0.444 278 A N 1.213 123.671 122.820 -0.603 0.000 1.933 278 A HA -0.014 4.323 4.320 0.029 0.000 0.218 278 A C 2.242 179.631 177.584 -0.324 0.000 1.175 278 A CA 1.293 52.956 52.037 -0.623 0.000 0.628 278 A CB -0.767 17.882 19.000 -0.585 0.000 0.814 278 A HN 0.415 nan 8.150 nan 0.000 0.444 279 L N 0.050 121.043 121.223 -0.383 0.000 2.017 279 L HA -0.100 4.258 4.340 0.029 0.000 0.208 279 L C 2.486 179.125 176.870 -0.385 0.000 1.073 279 L CA 2.663 57.186 54.840 -0.528 0.000 0.745 279 L CB -0.656 40.815 42.059 -0.979 0.000 0.894 279 L HN 0.281 nan 8.230 nan 0.000 0.432 280 S N -0.862 114.648 115.700 -0.317 0.000 2.399 280 S HA -0.215 4.272 4.470 0.029 0.000 0.231 280 S C 1.994 176.494 174.600 -0.166 0.000 1.022 280 S CA 1.309 59.373 58.200 -0.227 0.000 0.983 280 S CB -1.029 62.066 63.200 -0.175 0.000 0.803 280 S HN 0.820 nan 8.310 nan 0.000 0.480 281 C N 1.552 120.779 119.300 -0.121 0.000 2.576 281 C HA 0.408 4.886 4.460 0.029 0.000 0.267 281 C C 1.452 176.387 174.990 -0.091 0.000 1.364 281 C CA -1.501 57.480 59.018 -0.061 0.000 1.723 281 C CB -2.483 25.290 27.740 0.054 0.000 1.778 281 C HN 0.668 nan 8.230 nan 0.000 0.572 282 C N 0.302 119.512 119.300 -0.150 0.000 2.382 282 C HA 0.462 4.940 4.460 0.029 0.000 0.363 282 C C 0.528 175.373 174.990 -0.240 0.000 1.213 282 C CA -0.597 58.311 59.018 -0.184 0.000 2.363 282 C CB 0.362 27.978 27.740 -0.207 0.000 2.397 282 C HN 0.648 nan 8.230 nan 0.000 0.573 283 Q N 1.662 121.275 119.800 -0.312 0.000 2.315 283 Q HA 0.009 4.366 4.340 0.029 0.000 0.289 283 Q C 1.357 177.103 176.000 -0.423 0.000 1.044 283 Q CA 0.956 56.502 55.803 -0.428 0.000 0.920 283 Q CB 0.780 29.085 28.738 -0.721 0.000 1.214 283 Q HN 1.021 nan 8.270 nan 0.000 0.392 284 E N 2.851 122.852 120.200 -0.332 0.000 2.347 284 E HA -0.100 4.267 4.350 0.029 0.000 0.196 284 E C 0.875 177.342 176.600 -0.222 0.000 1.008 284 E CA 1.056 57.309 56.400 -0.245 0.000 0.852 284 E CB 0.080 29.672 29.700 -0.181 0.000 0.783 284 E HN 0.551 nan 8.360 nan 0.000 0.505 285 A N 0.470 123.117 122.820 -0.288 0.000 2.115 285 A HA 0.094 4.432 4.320 0.029 0.000 0.211 285 A C 0.962 178.514 177.584 -0.053 0.000 1.169 285 A CA 0.416 52.365 52.037 -0.147 0.000 0.787 285 A CB -0.151 18.813 19.000 -0.061 0.000 0.858 285 A HN 0.525 nan 8.150 nan 0.000 0.474 286 Y N -3.450 116.788 120.300 -0.104 0.000 2.858 286 Y HA 0.513 5.082 4.550 0.031 0.000 0.270 286 Y C 0.618 176.408 175.900 -0.183 0.000 1.063 286 Y CA -1.198 56.831 58.100 -0.118 0.000 1.263 286 Y CB -0.800 37.598 38.460 -0.104 0.000 1.378 286 Y HN 0.075 nan 8.280 nan 0.000 0.578 287 G N 1.300 109.950 108.800 -0.250 0.000 2.544 287 G HA2 0.457 4.434 3.960 0.029 0.000 0.242 287 G HA3 0.457 4.434 3.960 0.029 0.000 0.242 287 G C -0.979 173.796 174.900 -0.208 0.000 1.247 287 G CA -0.156 44.781 45.100 -0.273 0.000 0.840 287 G HN 0.118 nan 8.290 nan 0.000 0.578 288 V N 0.503 120.264 119.914 -0.255 0.000 2.588 288 V HA 0.599 4.736 4.120 0.029 0.000 0.304 288 V C 0.007 176.024 176.094 -0.127 0.000 1.042 288 V CA -0.708 61.523 62.300 -0.115 0.000 0.877 288 V CB 1.770 33.608 31.823 0.024 0.000 0.996 288 V HN 0.796 nan 8.190 nan 0.000 0.425 289 S N 3.542 119.192 115.700 -0.084 0.000 2.502 289 S HA 0.788 5.275 4.470 0.029 0.000 0.304 289 S C -1.015 173.614 174.600 0.048 0.000 1.097 289 S CA -0.432 57.707 58.200 -0.100 0.000 1.045 289 S CB 1.627 64.732 63.200 -0.159 0.000 1.019 289 S HN 0.474 nan 8.310 nan 0.000 0.481 290 V N 6.246 126.097 119.914 -0.105 0.000 2.448 290 V HA 0.496 4.634 4.120 0.029 0.000 0.295 290 V C -0.243 175.901 176.094 0.085 0.000 1.025 290 V CA -0.681 61.616 62.300 -0.004 0.000 0.859 290 V CB 1.544 33.337 31.823 -0.050 0.000 0.988 290 V HN 0.829 nan 8.190 nan 0.000 0.431 291 I N 4.862 125.470 120.570 0.062 0.000 2.352 291 I HA 0.238 4.425 4.170 0.029 0.000 0.290 291 I C 0.700 176.847 176.117 0.050 0.000 1.036 291 I CA 0.065 61.393 61.300 0.046 0.000 1.336 291 I CB 1.542 39.499 38.000 -0.071 0.000 1.407 291 I HN 0.404 nan 8.210 nan 0.000 0.497 292 V N 5.023 124.998 119.914 0.101 0.000 3.307 292 V HA 0.160 4.297 4.120 0.029 0.000 0.244 292 V C 1.275 177.424 176.094 0.092 0.000 1.196 292 V CA 0.198 62.559 62.300 0.101 0.000 1.132 292 V CB 0.269 32.177 31.823 0.141 0.000 0.875 292 V HN 0.857 nan 8.190 nan 0.000 0.468 293 G N 0.845 109.705 108.800 0.100 0.000 2.432 293 G HA2 0.340 4.317 3.960 0.029 0.000 0.239 293 G HA3 0.340 4.317 3.960 0.029 0.000 0.239 293 G C -0.337 174.609 174.900 0.076 0.000 1.291 293 G CA 0.026 45.192 45.100 0.109 0.000 0.863 293 G HN 0.097 nan 8.290 nan 0.000 0.560 294 V N 5.884 125.862 119.914 0.108 0.000 2.427 294 V HA 0.176 4.313 4.120 0.029 0.000 0.268 294 V C -1.265 174.798 176.094 -0.052 0.000 1.046 294 V CA -1.046 61.279 62.300 0.042 0.000 0.970 294 V CB 0.997 32.887 31.823 0.111 0.000 1.001 294 V HN 0.689 nan 8.190 nan 0.000 0.476 295 P HA 0.326 nan 4.420 nan 0.000 0.274 295 P C -2.770 174.458 177.300 -0.120 0.000 1.237 295 P CA -1.971 61.082 63.100 -0.079 0.000 0.793 295 P CB 0.013 31.676 31.700 -0.061 0.000 0.977 296 P HA 0.076 nan 4.420 nan 0.000 0.268 296 P C -0.285 176.975 177.300 -0.066 0.000 1.204 296 P CA 0.222 63.261 63.100 -0.102 0.000 0.768 296 P CB -0.077 31.582 31.700 -0.067 0.000 0.842 297 D N 2.010 122.377 120.400 -0.056 0.000 2.583 297 D HA -0.040 4.618 4.640 0.029 0.000 0.232 297 D C 0.125 176.410 176.300 -0.025 0.000 1.128 297 D CA 1.167 55.148 54.000 -0.032 0.000 0.859 297 D CB -0.059 40.730 40.800 -0.019 0.000 1.169 297 D HN 0.305 nan 8.370 nan 0.000 0.481 298 S N 0.424 116.111 115.700 -0.022 0.000 3.445 298 S HA -0.261 4.227 4.470 0.029 0.000 0.319 298 S C -0.183 174.406 174.600 -0.019 0.000 1.209 298 S CA 0.719 58.909 58.200 -0.018 0.000 0.934 298 S CB -1.241 61.952 63.200 -0.011 0.000 0.999 298 S HN 0.695 nan 8.310 nan 0.000 0.582 299 Q N 0.478 120.264 119.800 -0.023 0.000 2.266 299 Q HA 0.482 4.839 4.340 0.029 0.000 0.261 299 Q C -0.067 175.921 176.000 -0.020 0.000 0.985 299 Q CA -0.501 55.291 55.803 -0.019 0.000 0.873 299 Q CB 1.061 29.788 28.738 -0.019 0.000 1.306 299 Q HN 0.374 nan 8.270 nan 0.000 0.447 300 N N 1.460 120.153 118.700 -0.012 0.000 2.361 300 N HA 0.377 5.135 4.740 0.029 0.000 0.302 300 N C -0.994 174.516 175.510 0.000 0.000 1.074 300 N CA -0.501 52.543 53.050 -0.011 0.000 0.850 300 N CB 1.215 39.698 38.487 -0.007 0.000 1.228 300 N HN 0.296 nan 8.380 nan 0.000 0.491 301 L N -0.373 120.855 121.223 0.007 0.000 2.400 301 L HA 0.687 5.044 4.340 0.029 0.000 0.264 301 L C 0.279 177.173 176.870 0.040 0.000 1.061 301 L CA -0.494 54.364 54.840 0.031 0.000 0.799 301 L CB 1.026 43.122 42.059 0.060 0.000 1.240 301 L HN 0.304 nan 8.230 nan 0.000 0.461 302 S N 1.042 116.769 115.700 0.044 0.000 2.502 302 S HA 0.904 5.391 4.470 0.029 0.000 0.304 302 S C -0.641 173.985 174.600 0.043 0.000 1.097 302 S CA -0.612 57.610 58.200 0.038 0.000 1.045 302 S CB 0.708 63.920 63.200 0.020 0.000 1.019 302 S HN 0.877 nan 8.310 nan 0.000 0.481 303 M N 2.973 122.600 119.600 0.045 0.000 2.721 303 M HA 0.545 5.042 4.480 0.029 0.000 0.271 303 M C -1.098 175.204 176.300 0.004 0.000 1.259 303 M CA -0.683 54.629 55.300 0.020 0.000 0.835 303 M CB 0.988 33.612 32.600 0.041 0.000 1.689 303 M HN 0.485 nan 8.290 nan 0.000 0.470 304 N N 1.367 120.048 118.700 -0.032 0.000 2.437 304 N HA 0.476 5.233 4.740 0.029 0.000 0.259 304 N C -1.970 173.517 175.510 -0.038 0.000 0.983 304 N CA -1.882 51.148 53.050 -0.032 0.000 0.937 304 N CB 1.524 39.984 38.487 -0.046 0.000 1.122 304 N HN 0.559 nan 8.380 nan 0.000 0.499 305 P HA -0.103 nan 4.420 nan 0.000 0.234 305 P C 1.199 178.479 177.300 -0.034 0.000 1.167 305 P CA 0.568 63.661 63.100 -0.012 0.000 0.763 305 P CB 0.206 31.911 31.700 0.008 0.000 0.835 306 M N -0.558 119.016 119.600 -0.044 0.000 2.358 306 M HA -0.041 4.457 4.480 0.029 0.000 0.264 306 M C 2.015 178.269 176.300 -0.078 0.000 1.064 306 M CA 0.957 56.226 55.300 -0.052 0.000 1.093 306 M CB -1.199 31.371 32.600 -0.049 0.000 1.401 306 M HN 0.025 nan 8.290 nan 0.000 0.440 307 L N -0.826 120.334 121.223 -0.105 0.000 2.131 307 L HA -0.224 4.133 4.340 0.029 0.000 0.210 307 L C 2.092 178.870 176.870 -0.152 0.000 1.092 307 L CA 0.982 55.729 54.840 -0.155 0.000 0.759 307 L CB -0.492 41.430 42.059 -0.229 0.000 0.903 307 L HN 0.297 nan 8.230 nan 0.000 0.435 308 L N -1.589 119.571 121.223 -0.106 0.000 2.298 308 L HA -0.065 4.293 4.340 0.029 0.000 0.209 308 L C 2.361 179.202 176.870 -0.048 0.000 1.084 308 L CA 0.139 54.936 54.840 -0.071 0.000 0.816 308 L CB -0.183 41.868 42.059 -0.013 0.000 0.967 308 L HN 0.193 nan 8.230 nan 0.000 0.460 309 L N 0.394 121.592 121.223 -0.041 0.000 2.079 309 L HA -0.219 4.138 4.340 0.029 0.000 0.210 309 L C 2.731 179.579 176.870 -0.037 0.000 1.081 309 L CA 2.039 56.861 54.840 -0.030 0.000 0.752 309 L CB -0.288 41.754 42.059 -0.027 0.000 0.896 309 L HN 0.450 nan 8.230 nan 0.000 0.433 310 S N -1.167 114.500 115.700 -0.054 0.000 2.469 310 S HA -0.045 4.442 4.470 0.029 0.000 0.238 310 S C 1.402 175.969 174.600 -0.054 0.000 0.998 310 S CA 0.872 59.037 58.200 -0.058 0.000 0.957 310 S CB 0.113 63.265 63.200 -0.081 0.000 0.764 310 S HN 0.626 nan 8.310 nan 0.000 0.514 311 G N 0.361 109.130 108.800 -0.053 0.000 2.370 311 G HA2 -0.112 3.865 3.960 0.029 0.000 0.174 311 G HA3 -0.112 3.865 3.960 0.029 0.000 0.174 311 G C 0.035 174.904 174.900 -0.051 0.000 1.002 311 G CA -0.665 44.413 45.100 -0.036 0.000 0.730 311 G HN 0.439 nan 8.290 nan 0.000 0.497 312 R N 0.606 121.053 120.500 -0.088 0.000 2.694 312 R HA 0.505 4.862 4.340 0.029 0.000 0.268 312 R C -0.282 175.987 176.300 -0.051 0.000 1.061 312 R CA 0.618 56.653 56.100 -0.109 0.000 1.133 312 R CB 0.454 30.647 30.300 -0.178 0.000 1.020 312 R HN 0.131 nan 8.270 nan 0.000 0.475 313 T N 1.618 116.151 114.554 -0.034 0.000 2.823 313 T HA 0.268 4.636 4.350 0.029 0.000 0.279 313 T C -1.338 173.424 174.700 0.102 0.000 0.998 313 T CA -0.461 61.662 62.100 0.037 0.000 0.994 313 T CB 0.965 69.858 68.868 0.041 0.000 0.960 313 T HN 0.392 nan 8.240 nan 0.000 0.448 314 W N 5.411 126.676 121.300 -0.058 0.000 2.683 314 W HA 0.592 5.239 4.660 -0.021 0.000 0.329 314 W C -0.763 175.721 176.519 -0.057 0.000 1.037 314 W CA -1.581 55.724 57.345 -0.068 0.000 1.232 314 W CB 0.960 30.380 29.460 -0.067 0.000 1.390 314 W HN 0.693 nan 8.180 nan 0.000 0.465 315 K N 3.713 124.199 120.400 0.144 0.000 2.522 315 K HA 0.930 5.268 4.320 0.029 0.000 0.275 315 K C -0.571 175.962 176.600 -0.111 0.000 1.006 315 K CA -1.027 55.236 56.287 -0.040 0.000 0.890 315 K CB 1.890 34.394 32.500 0.006 0.000 1.475 315 K HN 0.510 nan 8.250 nan 0.000 0.441 316 G N -0.570 108.146 108.800 -0.140 0.000 2.798 316 G HA2 0.835 4.813 3.960 0.029 0.000 0.286 316 G HA3 0.835 4.813 3.960 0.029 0.000 0.286 316 G C -1.654 173.187 174.900 -0.097 0.000 1.389 316 G CA -0.640 44.386 45.100 -0.123 0.000 0.894 316 G HN 0.821 nan 8.290 nan 0.000 0.488 317 A N -0.747 122.024 122.820 -0.081 0.000 2.597 317 A HA 0.629 4.967 4.320 0.029 0.000 0.292 317 A C -1.697 175.856 177.584 -0.052 0.000 1.057 317 A CA -0.513 51.475 52.037 -0.082 0.000 0.674 317 A CB 1.193 20.159 19.000 -0.056 0.000 1.278 317 A HN 0.632 nan 8.150 nan 0.000 0.416 318 I N 1.257 121.798 120.570 -0.047 0.000 2.359 318 I HA 0.441 4.629 4.170 0.029 0.000 0.294 318 I C 0.442 176.703 176.117 0.239 0.000 0.987 318 I CA -0.076 61.272 61.300 0.079 0.000 1.225 318 I CB 0.830 38.817 38.000 -0.022 0.000 1.366 318 I HN 0.957 nan 8.210 nan 0.000 0.466 319 F N 5.903 125.949 119.950 0.162 0.000 3.091 319 F HA -0.242 4.301 4.527 0.028 0.000 0.288 319 F C 1.242 177.122 175.800 0.134 0.000 0.907 319 F CA 0.892 58.997 58.000 0.175 0.000 1.028 319 F CB -1.218 37.784 39.000 0.004 0.000 1.022 319 F HN 0.882 nan 8.300 nan 0.000 0.665 320 G N 0.108 108.883 108.800 -0.041 0.000 2.233 320 G HA2 0.091 4.069 3.960 0.029 0.000 0.270 320 G HA3 0.091 4.069 3.960 0.029 0.000 0.270 320 G C 2.231 176.842 174.900 -0.481 0.000 1.011 320 G CA 1.203 46.145 45.100 -0.263 0.000 0.762 320 G HN 2.372 nan 8.290 nan 0.000 0.511 321 G N -2.170 106.486 108.800 -0.239 0.000 2.184 321 G HA2 -0.228 3.750 3.960 0.029 0.000 0.264 321 G HA3 -0.228 3.750 3.960 0.029 0.000 0.264 321 G C 0.364 175.148 174.900 -0.193 0.000 0.975 321 G CA 0.518 45.491 45.100 -0.211 0.000 0.642 321 G HN 1.184 nan 8.290 nan 0.000 0.536 322 F N 1.734 121.677 119.950 -0.012 0.000 2.456 322 F HA 0.402 4.947 4.527 0.031 0.000 0.358 322 F C 1.320 177.212 175.800 0.154 0.000 1.095 322 F CA -0.328 57.686 58.000 0.024 0.000 1.216 322 F CB 0.773 39.706 39.000 -0.111 0.000 1.125 322 F HN -0.086 nan 8.300 nan 0.000 0.549 323 K N 2.456 123.045 120.400 0.315 0.000 2.402 323 K HA 0.034 4.372 4.320 0.029 0.000 0.285 323 K C 1.202 177.956 176.600 0.257 0.000 1.054 323 K CA 0.206 56.627 56.287 0.224 0.000 1.001 323 K CB 0.583 33.175 32.500 0.154 0.000 0.946 323 K HN 0.814 nan 8.250 nan 0.000 0.473 324 S N 3.461 119.298 115.700 0.227 0.000 2.356 324 S HA -0.236 4.252 4.470 0.029 0.000 0.223 324 S C 1.891 176.568 174.600 0.129 0.000 1.032 324 S CA 1.040 59.377 58.200 0.227 0.000 1.005 324 S CB -0.072 63.070 63.200 -0.097 0.000 0.867 324 S HN 0.630 nan 8.310 nan 0.000 0.449 325 K N 0.995 121.431 120.400 0.059 0.000 2.103 325 K HA -0.069 4.268 4.320 0.029 0.000 0.204 325 K C 1.516 178.148 176.600 0.052 0.000 1.052 325 K CA 1.410 57.719 56.287 0.037 0.000 0.945 325 K CB -0.178 32.329 32.500 0.013 0.000 0.722 325 K HN 0.275 nan 8.250 nan 0.000 0.443 326 D N -0.199 120.242 120.400 0.068 0.000 2.117 326 D HA -0.097 4.561 4.640 0.029 0.000 0.197 326 D C 1.822 178.160 176.300 0.064 0.000 0.987 326 D CA 1.288 55.328 54.000 0.067 0.000 0.829 326 D CB -0.080 40.769 40.800 0.082 0.000 0.961 326 D HN 0.102 nan 8.370 nan 0.000 0.460 327 S N -0.243 115.505 115.700 0.079 0.000 2.406 327 S HA -0.020 4.468 4.470 0.029 0.000 0.224 327 S C 2.315 176.881 174.600 -0.056 0.000 1.030 327 S CA 0.064 58.257 58.200 -0.011 0.000 0.958 327 S CB -0.053 63.085 63.200 -0.102 0.000 0.811 327 S HN 0.040 nan 8.310 nan 0.000 0.489 328 V N 3.226 123.157 119.914 0.027 0.000 2.287 328 V HA -0.127 4.011 4.120 0.029 0.000 0.248 328 V C -0.744 175.369 176.094 0.031 0.000 1.053 328 V CA 1.897 64.225 62.300 0.047 0.000 1.027 328 V CB -1.611 30.281 31.823 0.114 0.000 0.646 328 V HN 0.325 nan 8.190 nan 0.000 0.447 329 P HA -0.180 nan 4.420 nan 0.000 0.215 329 P C 1.536 178.854 177.300 0.029 0.000 1.157 329 P CA 1.581 64.698 63.100 0.029 0.000 0.874 329 P CB -0.065 31.651 31.700 0.027 0.000 0.790 330 K N -0.855 119.559 120.400 0.023 0.000 2.155 330 K HA -0.019 4.318 4.320 0.029 0.000 0.203 330 K C 2.066 178.695 176.600 0.048 0.000 1.052 330 K CA 0.945 57.250 56.287 0.030 0.000 0.948 330 K CB -0.576 31.942 32.500 0.030 0.000 0.728 330 K HN 0.154 nan 8.250 nan 0.000 0.448 331 L N 0.481 121.723 121.223 0.032 0.000 2.109 331 L HA -0.141 4.216 4.340 0.029 0.000 0.207 331 L C 2.255 179.246 176.870 0.201 0.000 1.086 331 L CA 0.651 55.568 54.840 0.128 0.000 0.760 331 L CB -0.303 41.760 42.059 0.007 0.000 0.910 331 L HN -0.026 nan 8.230 nan 0.000 0.437 332 V N 0.037 120.017 119.914 0.110 0.000 2.358 332 V HA -0.264 3.873 4.120 0.029 0.000 0.246 332 V C 2.738 178.878 176.094 0.077 0.000 1.047 332 V CA 1.753 64.112 62.300 0.098 0.000 1.035 332 V CB -0.699 31.159 31.823 0.058 0.000 0.658 332 V HN 0.469 nan 8.190 nan 0.000 0.452 333 A N -0.133 122.712 122.820 0.043 0.000 1.902 333 A HA -0.257 4.081 4.320 0.029 0.000 0.217 333 A C 1.964 179.525 177.584 -0.039 0.000 1.181 333 A CA 2.075 54.115 52.037 0.005 0.000 0.623 333 A CB -0.601 18.405 19.000 0.010 0.000 0.818 333 A HN 0.540 nan 8.150 nan 0.000 0.443 334 D N -1.268 119.118 120.400 -0.024 0.000 2.178 334 D HA -0.099 4.558 4.640 0.029 0.000 0.202 334 D C 1.532 177.585 176.300 -0.412 0.000 0.974 334 D CA 0.937 54.870 54.000 -0.113 0.000 0.841 334 D CB -0.401 40.433 40.800 0.057 0.000 0.953 334 D HN 0.469 nan 8.370 nan 0.000 0.478 335 F N 1.317 120.861 119.950 -0.677 0.000 2.102 335 F HA -0.196 4.349 4.527 0.030 0.000 0.298 335 F C 2.121 177.641 175.800 -0.467 0.000 1.105 335 F CA 1.207 58.666 58.000 -0.902 0.000 1.239 335 F CB -0.177 38.483 39.000 -0.566 0.000 0.991 335 F HN -0.182 nan 8.300 nan 0.000 0.474 336 M N 0.373 119.785 119.600 -0.314 0.000 2.149 336 M HA -0.111 4.386 4.480 0.029 0.000 0.261 336 M C 2.189 178.303 176.300 -0.310 0.000 1.064 336 M CA 1.611 56.735 55.300 -0.294 0.000 1.102 336 M CB -1.932 30.603 32.600 -0.109 0.000 1.369 336 M HN 0.306 nan 8.290 nan 0.000 0.408 337 A N -0.242 122.421 122.820 -0.262 0.000 2.276 337 A HA 0.040 4.378 4.320 0.029 0.000 0.212 337 A C 0.779 178.210 177.584 -0.255 0.000 1.230 337 A CA 0.061 51.972 52.037 -0.209 0.000 0.844 337 A CB -0.454 18.465 19.000 -0.136 0.000 0.860 337 A HN 0.512 nan 8.150 nan 0.000 0.486 338 K N -0.923 119.236 120.400 -0.403 0.000 3.069 338 K HA -0.179 4.158 4.320 0.029 0.000 0.267 338 K C 0.278 176.708 176.600 -0.283 0.000 1.082 338 K CA 0.930 56.978 56.287 -0.398 0.000 0.782 338 K CB -1.180 31.154 32.500 -0.275 0.000 1.230 338 K HN 0.430 nan 8.250 nan 0.000 0.488 339 K N 0.039 120.259 120.400 -0.300 0.000 2.365 339 K HA -0.011 4.326 4.320 0.029 0.000 0.199 339 K C 0.984 177.600 176.600 0.027 0.000 1.045 339 K CA 1.157 57.381 56.287 -0.106 0.000 0.962 339 K CB -0.188 32.302 32.500 -0.016 0.000 0.759 339 K HN 0.442 nan 8.250 nan 0.000 0.469 340 F N -2.543 117.384 119.950 -0.038 0.000 2.686 340 F HA 0.670 5.216 4.527 0.031 0.000 0.311 340 F C -1.236 174.544 175.800 -0.033 0.000 1.128 340 F CA -2.106 55.881 58.000 -0.022 0.000 0.946 340 F CB 0.793 39.747 39.000 -0.077 0.000 1.336 340 F HN -0.226 nan 8.300 nan 0.000 0.457 341 A N 1.695 124.667 122.820 0.253 0.000 2.317 341 A HA 0.749 5.087 4.320 0.029 0.000 0.327 341 A C -0.216 177.499 177.584 0.219 0.000 1.178 341 A CA -0.712 51.445 52.037 0.200 0.000 0.817 341 A CB 1.050 20.121 19.000 0.119 0.000 1.189 341 A HN 0.999 nan 8.150 nan 0.000 0.489 342 L N 0.593 121.957 121.223 0.235 0.000 2.408 342 L HA 0.045 4.403 4.340 0.029 0.000 0.215 342 L C 1.334 178.238 176.870 0.056 0.000 1.081 342 L CA 0.237 55.093 54.840 0.028 0.000 0.840 342 L CB -0.119 41.822 42.059 -0.197 0.000 1.002 342 L HN 0.734 nan 8.230 nan 0.000 0.468 343 D N 1.013 121.471 120.400 0.097 0.000 2.158 343 D HA -0.163 4.494 4.640 0.029 0.000 0.197 343 D C -0.538 175.793 176.300 0.051 0.000 0.995 343 D CA 1.470 55.508 54.000 0.064 0.000 0.846 343 D CB -1.063 39.774 40.800 0.062 0.000 0.941 343 D HN 0.277 nan 8.370 nan 0.000 0.456 344 P HA -0.095 nan 4.420 nan 0.000 0.220 344 P C 1.564 178.899 177.300 0.059 0.000 1.144 344 P CA 0.750 63.885 63.100 0.058 0.000 0.800 344 P CB -0.090 31.654 31.700 0.073 0.000 0.772 345 L N -1.992 119.269 121.223 0.064 0.000 2.341 345 L HA 0.067 4.424 4.340 0.029 0.000 0.214 345 L C 1.104 178.004 176.870 0.049 0.000 1.115 345 L CA 0.172 55.051 54.840 0.065 0.000 0.820 345 L CB -0.390 41.717 42.059 0.081 0.000 0.944 345 L HN -0.091 nan 8.230 nan 0.000 0.452 346 I N 0.813 121.403 120.570 0.035 0.000 2.291 346 I HA 0.006 4.193 4.170 0.029 0.000 0.292 346 I C 1.321 177.446 176.117 0.013 0.000 1.064 346 I CA -0.025 61.291 61.300 0.026 0.000 1.269 346 I CB 1.281 39.289 38.000 0.013 0.000 1.418 346 I HN 0.101 nan 8.210 nan 0.000 0.485 347 T N 0.662 115.240 114.554 0.040 0.000 3.014 347 T HA 0.199 4.567 4.350 0.029 0.000 0.250 347 T C 0.349 174.896 174.700 -0.254 0.000 1.060 347 T CA 0.283 62.352 62.100 -0.051 0.000 1.040 347 T CB 0.024 68.925 68.868 0.054 0.000 0.971 347 T HN 0.506 nan 8.240 nan 0.000 0.497 348 H N -0.551 118.505 119.070 -0.023 0.000 2.996 348 H HA 0.722 5.295 4.556 0.029 0.000 0.368 348 H C -1.539 173.767 175.328 -0.036 0.000 1.185 348 H CA -0.796 55.234 56.048 -0.030 0.000 1.160 348 H CB 2.189 31.926 29.762 -0.041 0.000 1.820 348 H HN 0.044 nan 8.280 nan 0.000 0.547 349 V N 3.842 123.799 119.914 0.071 0.000 2.577 349 V HA 0.485 4.622 4.120 0.029 0.000 0.303 349 V C -0.706 175.396 176.094 0.012 0.000 1.042 349 V CA -0.601 61.714 62.300 0.025 0.000 0.872 349 V CB 1.627 33.453 31.823 0.005 0.000 0.998 349 V HN 0.497 nan 8.190 nan 0.000 0.423 350 L N 5.660 126.872 121.223 -0.019 0.000 2.393 350 L HA 0.630 4.988 4.340 0.029 0.000 0.260 350 L C -2.590 174.239 176.870 -0.068 0.000 1.002 350 L CA -2.024 52.792 54.840 -0.039 0.000 0.818 350 L CB 3.278 45.301 42.059 -0.059 0.000 1.369 350 L HN 0.378 nan 8.230 nan 0.000 0.412 351 P HA -0.030 nan 4.420 nan 0.000 0.272 351 P C 0.581 177.810 177.300 -0.120 0.000 1.223 351 P CA -0.194 62.861 63.100 -0.076 0.000 0.784 351 P CB 0.689 32.362 31.700 -0.046 0.000 0.923 352 F N 2.880 122.613 119.950 -0.362 0.000 2.147 352 F HA -0.232 4.312 4.527 0.029 0.000 0.301 352 F C 1.608 177.243 175.800 -0.276 0.000 1.084 352 F CA 1.936 59.655 58.000 -0.469 0.000 1.268 352 F CB -0.684 37.865 39.000 -0.752 0.000 1.009 352 F HN 0.275 nan 8.300 nan 0.000 0.486 353 E N 0.059 120.048 120.200 -0.351 0.000 2.338 353 E HA -0.111 4.256 4.350 0.029 0.000 0.197 353 E C 1.391 177.813 176.600 -0.298 0.000 1.007 353 E CA 0.770 56.949 56.400 -0.369 0.000 0.849 353 E CB -0.209 29.399 29.700 -0.153 0.000 0.774 353 E HN 0.243 nan 8.360 nan 0.000 0.506 354 K N 0.373 120.630 120.400 -0.239 0.000 2.500 354 K HA 0.155 4.493 4.320 0.029 0.000 0.206 354 K C 1.458 177.940 176.600 -0.196 0.000 1.034 354 K CA -0.115 56.068 56.287 -0.174 0.000 1.179 354 K CB 0.041 32.473 32.500 -0.114 0.000 0.884 354 K HN 0.236 nan 8.250 nan 0.000 0.493 355 I N 1.385 121.766 120.570 -0.314 0.000 2.185 355 I HA -0.412 3.776 4.170 0.029 0.000 0.246 355 I C 1.526 177.612 176.117 -0.051 0.000 1.088 355 I CA 1.547 62.673 61.300 -0.291 0.000 1.347 355 I CB 0.114 37.767 38.000 -0.578 0.000 1.041 355 I HN 0.252 nan 8.210 nan 0.000 0.415 356 N N 0.624 119.303 118.700 -0.036 0.000 2.166 356 N HA -0.217 4.540 4.740 0.029 0.000 0.186 356 N C 1.707 177.262 175.510 0.076 0.000 1.019 356 N CA 1.564 54.659 53.050 0.075 0.000 0.856 356 N CB -0.261 38.240 38.487 0.023 0.000 0.993 356 N HN 0.479 nan 8.380 nan 0.000 0.426 357 E N 0.307 120.507 120.200 -0.001 0.000 2.051 357 E HA -0.073 4.294 4.350 0.029 0.000 0.192 357 E C 2.089 178.666 176.600 -0.039 0.000 0.991 357 E CA 1.203 57.590 56.400 -0.022 0.000 0.799 357 E CB -0.687 28.984 29.700 -0.049 0.000 0.748 357 E HN 0.394 nan 8.360 nan 0.000 0.449 358 G N -0.198 108.563 108.800 -0.065 0.000 2.469 358 G HA2 -0.279 3.698 3.960 0.029 0.000 0.219 358 G HA3 -0.279 3.698 3.960 0.029 0.000 0.219 358 G C 1.314 176.120 174.900 -0.155 0.000 1.150 358 G CA 0.754 45.763 45.100 -0.151 0.000 0.763 358 G HN 0.177 nan 8.290 nan 0.000 0.561 359 F N 1.296 121.190 119.950 -0.093 0.000 2.186 359 F HA 0.022 4.566 4.527 0.028 0.000 0.299 359 F C 2.471 178.253 175.800 -0.031 0.000 1.090 359 F CA 1.386 59.370 58.000 -0.028 0.000 1.307 359 F CB 0.041 39.075 39.000 0.057 0.000 1.019 359 F HN 0.067 nan 8.300 nan 0.000 0.489 360 D N 0.168 120.643 120.400 0.126 0.000 2.178 360 D HA -0.136 4.521 4.640 0.029 0.000 0.201 360 D C 2.441 178.731 176.300 -0.016 0.000 0.980 360 D CA 0.986 55.016 54.000 0.049 0.000 0.842 360 D CB -0.438 40.376 40.800 0.023 0.000 0.948 360 D HN 0.262 nan 8.370 nan 0.000 0.472 361 L N 0.170 121.343 121.223 -0.083 0.000 2.046 361 L HA -0.176 4.181 4.340 0.029 0.000 0.208 361 L C 2.403 179.202 176.870 -0.119 0.000 1.077 361 L CA 0.510 55.257 54.840 -0.155 0.000 0.747 361 L CB -0.296 41.558 42.059 -0.342 0.000 0.896 361 L HN 0.075 nan 8.230 nan 0.000 0.432 362 L N -0.036 121.117 121.223 -0.117 0.000 2.017 362 L HA -0.188 4.170 4.340 0.029 0.000 0.208 362 L C 2.705 179.562 176.870 -0.022 0.000 1.073 362 L CA 1.737 56.525 54.840 -0.086 0.000 0.745 362 L CB -0.445 41.533 42.059 -0.135 0.000 0.894 362 L HN 0.077 nan 8.230 nan 0.000 0.432 363 R N -0.667 119.842 120.500 0.015 0.000 2.120 363 R HA -0.090 4.267 4.340 0.029 0.000 0.234 363 R C 2.223 178.535 176.300 0.021 0.000 1.123 363 R CA 1.413 57.537 56.100 0.041 0.000 0.975 363 R CB -0.555 29.786 30.300 0.069 0.000 0.866 363 R HN 0.630 nan 8.270 nan 0.000 0.446 364 S N -0.930 114.773 115.700 0.004 0.000 2.527 364 S HA 0.105 4.593 4.470 0.029 0.000 0.222 364 S C 1.454 176.052 174.600 -0.003 0.000 0.985 364 S CA 0.399 58.599 58.200 0.000 0.000 0.921 364 S CB 0.605 63.800 63.200 -0.008 0.000 0.772 364 S HN 0.511 nan 8.310 nan 0.000 0.529 365 G N 1.050 109.846 108.800 -0.007 0.000 2.141 365 G HA2 -0.248 3.730 3.960 0.029 0.000 0.242 365 G HA3 -0.248 3.730 3.960 0.029 0.000 0.242 365 G C 0.457 175.356 174.900 -0.001 0.000 0.982 365 G CA 0.350 45.448 45.100 -0.003 0.000 0.662 365 G HN 0.563 nan 8.290 nan 0.000 0.527 366 E N 0.049 120.244 120.200 -0.008 0.000 2.230 366 E HA 0.151 4.519 4.350 0.029 0.000 0.192 366 E C 1.503 178.145 176.600 0.070 0.000 0.987 366 E CA 0.862 57.276 56.400 0.023 0.000 0.841 366 E CB 0.155 29.862 29.700 0.011 0.000 0.783 366 E HN 0.684 nan 8.360 nan 0.000 0.481 367 S N -0.473 115.228 115.700 0.002 0.000 2.664 367 S HA 0.370 4.858 4.470 0.029 0.000 0.304 367 S C 0.605 175.236 174.600 0.051 0.000 1.099 367 S CA -0.898 57.340 58.200 0.064 0.000 1.003 367 S CB 1.610 64.740 63.200 -0.117 0.000 1.092 367 S HN -0.127 nan 8.310 nan 0.000 0.525 368 I N 0.075 120.694 120.570 0.082 0.000 4.169 368 I HA 0.345 4.533 4.170 0.029 0.000 0.230 368 I C 0.728 176.866 176.117 0.034 0.000 1.009 368 I CA 0.523 61.855 61.300 0.054 0.000 1.554 368 I CB -0.646 37.392 38.000 0.064 0.000 1.437 368 I HN 0.519 nan 8.210 nan 0.000 0.458 369 R N 1.208 121.736 120.500 0.046 0.000 2.445 369 R HA 0.460 4.818 4.340 0.029 0.000 0.308 369 R C -0.950 175.369 176.300 0.032 0.000 0.961 369 R CA -0.287 55.823 56.100 0.017 0.000 0.862 369 R CB 1.423 31.737 30.300 0.023 0.000 1.144 369 R HN 0.216 nan 8.270 nan 0.000 0.447 370 T N 4.057 118.598 114.554 -0.022 0.000 2.795 370 T HA 0.458 4.825 4.350 0.029 0.000 0.282 370 T C 0.387 175.066 174.700 -0.036 0.000 0.980 370 T CA -0.507 61.583 62.100 -0.017 0.000 1.012 370 T CB 0.987 69.788 68.868 -0.112 0.000 0.936 370 T HN 0.186 nan 8.240 nan 0.000 0.457 371 I N 3.891 124.454 120.570 -0.012 0.000 2.359 371 I HA 0.392 4.579 4.170 0.029 0.000 0.294 371 I C -0.013 176.081 176.117 -0.038 0.000 0.987 371 I CA -0.929 60.362 61.300 -0.014 0.000 1.225 371 I CB 1.159 39.158 38.000 -0.000 0.000 1.366 371 I HN 0.484 nan 8.210 nan 0.000 0.466 372 L N 5.647 126.837 121.223 -0.056 0.000 2.307 372 L HA 0.481 4.838 4.340 0.029 0.000 0.284 372 L C 0.368 177.139 176.870 -0.165 0.000 1.023 372 L CA -0.525 54.239 54.840 -0.126 0.000 0.810 372 L CB 1.818 43.780 42.059 -0.163 0.000 1.231 372 L HN 0.661 nan 8.230 nan 0.000 0.423 373 T N -1.093 113.354 114.554 -0.178 0.000 2.859 373 T HA 0.655 5.023 4.350 0.029 0.000 0.281 373 T C -0.351 174.214 174.700 -0.225 0.000 1.005 373 T CA -0.567 61.464 62.100 -0.115 0.000 1.025 373 T CB 1.416 70.270 68.868 -0.023 0.000 0.977 373 T HN 0.103 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.938 119.950 -0.020 0.000 2.286 374 F HA 0.000 4.544 4.527 0.029 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.898 39.000 -0.170 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574